REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1ms9_1_A DATA FIRST_RESID 2 DATA SEQUENCE APGSSRVELF KRQSSKVPFE KDGKVTERVV HSFRLPALVN VDGVMVAIAD DATA SEQUENCE ARYETSFDNS LIDTVAKYSV DDGETWETQI AIKNSRASSV SRVVDPTVIV DATA SEQUENCE KGNKLYVLVG SYNSSRSYWT SHGDARDWDI LLAVGEVTKS TAGGKITASI DATA SEQUENCE KWGSPVSLKE FFPAEMEGMH TNQFLGGAGV AIVASNGNLV YPVQVTNKKK DATA SEQUENCE QVFSKIFYSE DEGKTWKFGK GRSAFGCSEP VALEWEGKLI INTRVDYRRR DATA SEQUENCE LVYESSDMGN TWLEAVGTLS RVWGPSPKSN QPGSQSSFTA VTIEGMRVML DATA SEQUENCE FTHPLNFKGR WLRDRLNLWL TDNQRIYNVG QVSIGDENSA YSSVLYKDDK DATA SEQUENCE LYCLHEINSN EVYSLVFARL VGELRIIKSV LQSWKNWDSH LSSIcTPAXX DATA SEQUENCE XXXXXXXGcG PAVTTVGLVG FLSHSATKTE WEDAYRCVNA STANAERVPN DATA SEQUENCE GLKFAGVGGG ALWPVSQQGQ NQRYHFANHA FTLVASVTIH EVPKGASPLL DATA SEQUENCE GASLDSSGGK KLLGLSYDKR HQWQPIYGST PVTPTGSWEM GKRYHVVLTM DATA SEQUENCE ANKIGSVYID GEPLEGSGQT VVPDERTPDI SHFYVGGYKR SGMPTDSRVT DATA SEQUENCE VNNVLLYNRQ LNAEEIRTLF LSQDLIGTEA H VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.580 177.584 -0.007 0.000 1.274 2 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 2 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 3 P HA 0.427 nan 4.420 nan 0.000 0.264 3 P C 1.283 178.581 177.300 -0.004 0.000 1.193 3 P CA 1.930 65.029 63.100 -0.002 0.000 0.763 3 P CB 0.970 32.670 31.700 0.000 0.000 0.810 4 G N 1.698 110.497 108.800 -0.002 0.000 2.258 4 G HA2 -0.234 3.726 3.960 0.000 0.000 0.233 4 G HA3 -0.234 3.726 3.960 0.000 0.000 0.233 4 G C 0.491 175.388 174.900 -0.005 0.000 1.006 4 G CA 0.029 45.127 45.100 -0.003 0.000 0.620 4 G HN 0.600 nan 8.290 nan 0.000 0.511 5 S N 0.499 116.194 115.700 -0.008 0.000 2.603 5 S HA 0.714 5.184 4.470 0.000 0.000 0.268 5 S C 0.424 175.026 174.600 0.004 0.000 1.317 5 S CA 0.579 58.773 58.200 -0.010 0.000 1.012 5 S CB 1.550 64.742 63.200 -0.015 0.000 0.926 5 S HN 1.790 nan 8.310 nan 0.000 0.539 6 S N 1.066 116.771 115.700 0.008 0.000 2.615 6 S HA 0.830 5.300 4.470 0.000 0.000 0.269 6 S C -1.144 173.475 174.600 0.032 0.000 1.161 6 S CA -1.257 56.959 58.200 0.026 0.000 0.817 6 S CB 1.835 65.058 63.200 0.039 0.000 1.131 6 S HN 0.981 nan 8.310 nan 0.000 0.467 7 R N -0.821 119.708 120.500 0.047 0.000 2.716 7 R HA 0.817 5.157 4.340 0.000 0.000 0.271 7 R C -1.545 174.805 176.300 0.083 0.000 1.028 7 R CA -0.969 55.167 56.100 0.060 0.000 0.883 7 R CB 1.075 31.388 30.300 0.022 0.000 1.250 7 R HN 1.224 nan 8.270 nan 0.000 0.465 8 V N -2.250 117.738 119.914 0.124 0.000 3.001 8 V HA 0.533 4.654 4.120 0.000 0.000 0.314 8 V C -0.392 175.729 176.094 0.046 0.000 1.099 8 V CA -0.968 61.386 62.300 0.090 0.000 0.989 8 V CB 1.882 33.776 31.823 0.117 0.000 1.040 8 V HN 0.961 nan 8.190 nan 0.000 0.434 9 E N 1.388 121.588 120.200 0.001 0.000 1.861 9 E HA 0.234 4.584 4.350 0.000 0.000 0.263 9 E C 0.396 176.945 176.600 -0.085 0.000 1.137 9 E CA -0.438 55.943 56.400 -0.031 0.000 0.944 9 E CB 1.059 30.744 29.700 -0.026 0.000 1.092 9 E HN 0.750 nan 8.360 nan 0.000 0.420 10 L N 4.759 125.913 121.223 -0.115 0.000 2.068 10 L HA 0.115 4.455 4.340 0.000 0.000 0.204 10 L C -0.012 176.558 176.870 -0.500 0.000 1.076 10 L CA 1.621 56.261 54.840 -0.333 0.000 0.753 10 L CB 0.101 41.912 42.059 -0.412 0.000 0.910 10 L HN 0.387 nan 8.230 nan 0.000 0.439 11 F N 1.410 121.063 119.950 -0.494 0.000 2.303 11 F HA 0.336 4.863 4.527 0.000 0.000 0.368 11 F C 0.410 175.931 175.800 -0.465 0.000 1.105 11 F CA -0.538 56.967 58.000 -0.824 0.000 1.153 11 F CB 0.363 38.646 39.000 -1.196 0.000 1.362 11 F HN -0.128 nan 8.300 nan 0.000 0.511 12 K N 5.221 125.543 120.400 -0.131 0.000 2.253 12 K HA 0.294 4.614 4.320 0.000 0.000 0.277 12 K C 0.324 177.062 176.600 0.230 0.000 1.053 12 K CA -0.815 55.500 56.287 0.048 0.000 0.892 12 K CB 0.688 33.182 32.500 -0.010 0.000 1.102 12 K HN 0.639 nan 8.250 nan 0.000 0.469 13 R N 4.337 124.968 120.500 0.218 0.000 2.583 13 R HA -0.099 4.242 4.340 0.000 0.000 0.274 13 R C -0.458 175.872 176.300 0.050 0.000 0.998 13 R CA 0.478 56.671 56.100 0.155 0.000 1.081 13 R CB 0.092 30.413 30.300 0.035 0.000 0.940 13 R HN 0.843 nan 8.270 nan 0.000 0.413 14 Q N -0.223 119.580 119.800 0.006 0.000 2.452 14 Q HA -0.277 4.063 4.340 0.000 0.000 0.248 14 Q C 0.236 176.254 176.000 0.030 0.000 0.874 14 Q CA 1.337 57.128 55.803 -0.020 0.000 1.208 14 Q CB -1.349 27.338 28.738 -0.085 0.000 1.569 14 Q HN 0.901 nan 8.270 nan 0.000 0.579 15 S N -1.818 113.930 115.700 0.080 0.000 3.916 15 S HA 0.140 4.611 4.470 0.000 0.000 0.231 15 S C 0.086 174.739 174.600 0.088 0.000 1.161 15 S CA 0.351 58.590 58.200 0.064 0.000 0.938 15 S CB 0.523 63.746 63.200 0.038 0.000 1.170 15 S HN 0.257 nan 8.310 nan 0.000 0.508 16 S N 2.863 118.645 115.700 0.137 0.000 2.549 16 S HA 0.293 4.763 4.470 0.000 0.000 0.286 16 S C -0.409 174.309 174.600 0.198 0.000 1.314 16 S CA 0.262 58.531 58.200 0.116 0.000 1.062 16 S CB 0.461 63.663 63.200 0.004 0.000 0.865 16 S HN 0.375 nan 8.310 nan 0.000 0.498 17 K N 1.506 121.977 120.400 0.119 0.000 2.118 17 K HA 0.660 4.980 4.320 0.000 0.000 0.254 17 K C -0.349 176.343 176.600 0.153 0.000 0.961 17 K CA -0.819 55.550 56.287 0.138 0.000 0.876 17 K CB 1.450 34.005 32.500 0.091 0.000 1.077 17 K HN 0.474 nan 8.250 nan 0.000 0.440 18 V N -1.451 118.585 119.914 0.202 0.000 3.001 18 V HA 0.562 4.682 4.120 0.000 0.000 0.314 18 V C -2.687 173.542 176.094 0.225 0.000 1.099 18 V CA -2.674 59.751 62.300 0.209 0.000 0.989 18 V CB 1.848 33.824 31.823 0.255 0.000 1.040 18 V HN 0.640 nan 8.190 nan 0.000 0.434 19 P HA 0.205 nan 4.420 nan 0.000 0.256 19 P C -0.830 176.586 177.300 0.192 0.000 1.689 19 P CA 0.121 63.319 63.100 0.163 0.000 1.124 19 P CB -0.157 31.609 31.700 0.109 0.000 1.766 20 F N 3.415 123.419 119.950 0.090 0.000 2.466 20 F HA 0.204 4.731 4.527 0.000 0.000 0.363 20 F C 0.545 176.343 175.800 -0.003 0.000 1.109 20 F CA -0.469 57.555 58.000 0.040 0.000 1.161 20 F CB 0.540 39.508 39.000 -0.053 0.000 1.117 20 F HN 0.221 nan 8.300 nan 0.000 0.539 21 E N 7.026 126.866 120.200 -0.599 0.000 2.175 21 E HA 0.289 4.639 4.350 0.000 0.000 0.278 21 E C -1.332 174.839 176.600 -0.715 0.000 0.969 21 E CA -0.798 55.315 56.400 -0.478 0.000 0.796 21 E CB 1.037 30.591 29.700 -0.243 0.000 1.104 21 E HN 0.700 nan 8.360 nan 0.000 0.395 22 K N 4.321 124.444 120.400 -0.462 0.000 2.581 22 K HA 0.140 4.461 4.320 0.000 0.000 0.249 22 K C -1.318 175.196 176.600 -0.144 0.000 0.966 22 K CA -0.482 55.615 56.287 -0.316 0.000 0.811 22 K CB 0.905 33.266 32.500 -0.232 0.000 1.223 22 K HN 0.509 nan 8.250 nan 0.000 0.438 23 D N 3.509 123.845 120.400 -0.107 0.000 2.689 23 D HA -0.182 4.458 4.640 0.000 0.000 0.237 23 D C 0.654 176.923 176.300 -0.052 0.000 1.148 23 D CA 2.010 55.973 54.000 -0.061 0.000 0.656 23 D CB -1.121 39.655 40.800 -0.039 0.000 1.050 23 D HN 1.112 nan 8.370 nan 0.000 0.426 24 G N -0.184 108.579 108.800 -0.061 0.000 2.162 24 G HA2 -0.378 3.582 3.960 0.000 0.000 0.260 24 G HA3 -0.378 3.582 3.960 0.000 0.000 0.260 24 G C 0.298 175.175 174.900 -0.038 0.000 0.976 24 G CA 0.896 45.970 45.100 -0.043 0.000 0.655 24 G HN 0.684 nan 8.290 nan 0.000 0.533 25 K N 0.129 120.499 120.400 -0.050 0.000 2.292 25 K HA 0.665 4.985 4.320 0.000 0.000 0.257 25 K C -0.493 176.081 176.600 -0.044 0.000 0.940 25 K CA -0.784 55.485 56.287 -0.030 0.000 0.811 25 K CB 1.975 34.468 32.500 -0.012 0.000 1.120 25 K HN 0.050 nan 8.250 nan 0.000 0.428 26 V N 3.063 122.969 119.914 -0.014 0.000 2.513 26 V HA 0.473 4.593 4.120 0.000 0.000 0.299 26 V C -0.671 175.454 176.094 0.052 0.000 1.035 26 V CA -0.609 61.691 62.300 0.000 0.000 0.889 26 V CB 1.894 33.721 31.823 0.006 0.000 0.988 26 V HN 0.921 nan 8.190 nan 0.000 0.440 27 T N 3.035 117.653 114.554 0.105 0.000 2.921 27 T HA 0.337 4.687 4.350 0.000 0.000 0.297 27 T C -0.686 174.103 174.700 0.149 0.000 1.013 27 T CA -0.675 61.498 62.100 0.121 0.000 0.990 27 T CB 1.668 70.620 68.868 0.140 0.000 1.023 27 T HN 0.584 nan 8.240 nan 0.000 0.447 28 E N 2.625 122.890 120.200 0.109 0.000 2.351 28 E HA 0.135 4.485 4.350 0.000 0.000 0.266 28 E C 0.036 176.704 176.600 0.114 0.000 1.031 28 E CA 0.187 56.655 56.400 0.113 0.000 0.911 28 E CB 0.852 30.599 29.700 0.078 0.000 0.986 28 E HN 0.415 nan 8.360 nan 0.000 0.446 29 R N 2.195 122.786 120.500 0.151 0.000 2.575 29 R HA 0.322 4.663 4.340 0.000 0.000 0.293 29 R C -0.960 175.426 176.300 0.143 0.000 0.983 29 R CA -0.695 55.476 56.100 0.118 0.000 0.887 29 R CB 1.290 31.644 30.300 0.090 0.000 1.184 29 R HN 0.228 nan 8.270 nan 0.000 0.445 30 V N 4.603 124.574 119.914 0.096 0.000 2.637 30 V HA 0.121 4.242 4.120 0.000 0.000 0.296 30 V C 0.021 176.171 176.094 0.094 0.000 1.046 30 V CA -0.149 62.208 62.300 0.095 0.000 1.066 30 V CB 1.373 33.232 31.823 0.060 0.000 0.968 30 V HN 0.470 nan 8.190 nan 0.000 0.483 31 V N 4.750 124.693 119.914 0.048 0.000 2.435 31 V HA 0.233 4.353 4.120 0.000 0.000 0.290 31 V C 1.110 177.119 176.094 -0.141 0.000 1.030 31 V CA -0.386 61.824 62.300 -0.151 0.000 0.881 31 V CB 1.218 32.701 31.823 -0.567 0.000 0.983 31 V HN 0.978 nan 8.190 nan 0.000 0.445 32 H N 2.832 121.786 119.070 -0.193 0.000 2.293 32 H HA 0.020 4.576 4.556 0.000 0.000 0.300 32 H C 0.426 175.673 175.328 -0.135 0.000 1.082 32 H CA 1.640 57.621 56.048 -0.111 0.000 1.308 32 H CB 0.650 30.370 29.762 -0.069 0.000 1.375 32 H HN 0.595 nan 8.280 nan 0.000 0.495 33 S N -0.925 114.729 115.700 -0.077 0.000 2.546 33 S HA 0.442 4.912 4.470 0.000 0.000 0.274 33 S C -1.530 172.847 174.600 -0.371 0.000 1.121 33 S CA -0.640 57.533 58.200 -0.044 0.000 0.887 33 S CB 1.863 65.193 63.200 0.217 0.000 1.094 33 S HN 0.194 nan 8.310 nan 0.000 0.474 34 F N 1.873 121.827 119.950 0.007 0.000 2.482 34 F HA 0.647 5.174 4.527 0.000 0.000 0.331 34 F C 0.771 176.490 175.800 -0.135 0.000 1.115 34 F CA -0.619 57.325 58.000 -0.094 0.000 0.955 34 F CB 1.494 40.440 39.000 -0.090 0.000 1.136 34 F HN 0.241 nan 8.300 nan 0.000 0.452 35 R N 1.570 122.039 120.500 -0.051 0.000 2.885 35 R HA 0.578 4.918 4.340 0.000 0.000 0.260 35 R C -1.217 175.050 176.300 -0.055 0.000 1.107 35 R CA -1.154 54.876 56.100 -0.116 0.000 0.978 35 R CB 1.586 31.706 30.300 -0.300 0.000 1.227 35 R HN 0.545 nan 8.270 nan 0.000 0.473 36 L N 0.951 122.208 121.223 0.057 0.000 3.472 36 L HA -0.097 4.244 4.340 0.000 0.000 0.485 36 L C -2.291 174.585 176.870 0.011 0.000 1.312 36 L CA 0.257 55.149 54.840 0.087 0.000 0.869 36 L CB -1.803 40.271 42.059 0.026 0.000 1.687 36 L HN 0.554 nan 8.230 nan 0.000 0.853 37 P HA 0.354 nan 4.420 nan 0.000 0.271 37 P C -0.343 176.978 177.300 0.034 0.000 1.216 37 P CA 0.021 63.104 63.100 -0.029 0.000 0.776 37 P CB 1.543 33.250 31.700 0.012 0.000 0.881 38 A N 3.710 126.556 122.820 0.043 0.000 2.414 38 A HA 0.554 4.874 4.320 0.000 0.000 0.286 38 A C -1.464 176.209 177.584 0.148 0.000 1.073 38 A CA -0.611 51.489 52.037 0.105 0.000 0.727 38 A CB 0.853 19.919 19.000 0.111 0.000 1.215 38 A HN 0.494 nan 8.150 nan 0.000 0.430 39 L N 4.254 125.586 121.223 0.183 0.000 2.349 39 L HA 0.820 5.161 4.340 0.000 0.000 0.278 39 L C -0.474 176.529 176.870 0.222 0.000 0.996 39 L CA -0.376 54.605 54.840 0.236 0.000 0.825 39 L CB 1.738 43.967 42.059 0.284 0.000 1.243 39 L HN 0.993 nan 8.230 nan 0.000 0.412 40 V N 1.847 121.893 119.914 0.219 0.000 3.160 40 V HA 0.730 4.850 4.120 0.000 0.000 0.310 40 V C -1.096 175.090 176.094 0.153 0.000 1.181 40 V CA -0.809 61.600 62.300 0.180 0.000 1.047 40 V CB 2.084 34.009 31.823 0.170 0.000 1.068 40 V HN 0.818 nan 8.190 nan 0.000 0.441 41 N N 1.006 119.776 118.700 0.118 0.000 2.417 41 N HA 0.601 5.341 4.740 0.000 0.000 0.274 41 N C -1.281 174.265 175.510 0.059 0.000 0.987 41 N CA -0.397 52.698 53.050 0.076 0.000 0.912 41 N CB 1.648 40.174 38.487 0.064 0.000 1.177 41 N HN 0.721 nan 8.380 nan 0.000 0.490 42 V N 3.504 123.439 119.914 0.035 0.000 2.326 42 V HA 0.252 4.372 4.120 0.000 0.000 0.281 42 V C 0.080 176.165 176.094 -0.015 0.000 1.015 42 V CA -0.709 61.597 62.300 0.009 0.000 0.823 42 V CB 0.794 32.609 31.823 -0.013 0.000 1.009 42 V HN 0.843 nan 8.190 nan 0.000 0.436 43 D N 4.389 124.782 120.400 -0.011 0.000 2.708 43 D HA -0.187 4.453 4.640 0.000 0.000 0.236 43 D C 1.333 177.616 176.300 -0.027 0.000 1.146 43 D CA 2.098 56.084 54.000 -0.022 0.000 0.662 43 D CB -1.051 39.727 40.800 -0.037 0.000 1.059 43 D HN 1.400 nan 8.370 nan 0.000 0.428 44 G N -2.252 106.536 108.800 -0.022 0.000 2.199 44 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 44 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 44 G C 0.374 175.247 174.900 -0.045 0.000 0.982 44 G CA 0.238 45.319 45.100 -0.031 0.000 0.632 44 G HN 0.922 nan 8.290 nan 0.000 0.529 45 V N 1.956 121.847 119.914 -0.038 0.000 2.383 45 V HA 0.603 4.724 4.120 0.000 0.000 0.275 45 V C 0.754 176.838 176.094 -0.016 0.000 1.036 45 V CA -0.308 61.968 62.300 -0.040 0.000 0.889 45 V CB 1.637 33.438 31.823 -0.037 0.000 0.985 45 V HN 0.423 nan 8.190 nan 0.000 0.459 46 M N 5.655 125.217 119.600 -0.064 0.000 2.185 46 M HA 0.444 4.924 4.480 0.000 0.000 0.357 46 M C -1.066 175.326 176.300 0.153 0.000 1.260 46 M CA 0.054 55.348 55.300 -0.009 0.000 1.124 46 M CB 0.889 33.377 32.600 -0.187 0.000 1.600 46 M HN 0.493 nan 8.290 nan 0.000 0.467 47 V N 4.547 124.617 119.914 0.261 0.000 2.531 47 V HA 0.725 4.846 4.120 0.000 0.000 0.301 47 V C -0.491 175.832 176.094 0.383 0.000 1.034 47 V CA -0.897 61.621 62.300 0.364 0.000 0.865 47 V CB 1.505 33.498 31.823 0.282 0.000 0.995 47 V HN 0.905 nan 8.190 nan 0.000 0.424 48 A N 6.251 129.331 122.820 0.432 0.000 2.291 48 A HA 0.892 5.213 4.320 0.000 0.000 0.311 48 A C -0.818 176.944 177.584 0.297 0.000 1.224 48 A CA -0.378 51.856 52.037 0.329 0.000 0.821 48 A CB 0.536 19.699 19.000 0.272 0.000 1.172 48 A HN 0.777 nan 8.150 nan 0.000 0.494 49 I N 1.764 122.431 120.570 0.160 0.000 2.530 49 I HA 0.745 4.915 4.170 0.000 0.000 0.297 49 I C 0.359 176.441 176.117 -0.058 0.000 1.011 49 I CA -0.112 61.243 61.300 0.092 0.000 1.107 49 I CB 2.159 40.233 38.000 0.125 0.000 1.285 49 I HN 0.825 nan 8.210 nan 0.000 0.436 50 A N 3.863 126.624 122.820 -0.099 0.000 2.564 50 A HA 0.548 4.868 4.320 0.000 0.000 0.291 50 A C -1.876 175.658 177.584 -0.084 0.000 1.102 50 A CA -0.726 51.212 52.037 -0.164 0.000 0.660 50 A CB 1.133 19.879 19.000 -0.424 0.000 1.283 50 A HN 0.525 nan 8.150 nan 0.000 0.430 51 D N 1.162 121.511 120.400 -0.085 0.000 2.351 51 D HA 0.509 5.149 4.640 0.000 0.000 0.251 51 D C 0.085 176.322 176.300 -0.105 0.000 1.137 51 D CA 0.878 54.821 54.000 -0.095 0.000 0.879 51 D CB 1.439 42.167 40.800 -0.120 0.000 1.181 51 D HN 0.802 nan 8.370 nan 0.000 0.448 52 A N 3.953 126.655 122.820 -0.197 0.000 2.322 52 A HA 0.328 4.648 4.320 0.000 0.000 0.327 52 A C 0.100 177.310 177.584 -0.623 0.000 1.394 52 A CA -0.737 51.009 52.037 -0.485 0.000 0.921 52 A CB 0.254 18.993 19.000 -0.436 0.000 1.153 52 A HN 0.400 nan 8.150 nan 0.000 0.523 53 R N 3.112 123.297 120.500 -0.524 0.000 2.408 53 R HA 0.195 4.535 4.340 0.000 0.000 0.308 53 R C -0.327 175.807 176.300 -0.277 0.000 1.210 53 R CA -0.141 55.772 56.100 -0.312 0.000 1.115 53 R CB 0.067 30.236 30.300 -0.218 0.000 1.127 53 R HN 0.852 nan 8.270 nan 0.000 0.523 54 Y N 1.091 121.300 120.300 -0.152 0.000 2.151 54 Y HA -0.277 4.273 4.550 0.000 0.000 0.284 54 Y C 1.966 177.804 175.900 -0.104 0.000 1.166 54 Y CA 1.385 59.396 58.100 -0.149 0.000 1.163 54 Y CB 0.298 38.653 38.460 -0.176 0.000 0.974 54 Y HN 0.429 nan 8.280 nan 0.000 0.511 55 E N -1.715 118.501 120.200 0.026 0.000 2.434 55 E HA 0.135 4.485 4.350 0.000 0.000 0.207 55 E C 0.428 176.840 176.600 -0.315 0.000 0.929 55 E CA 0.591 56.957 56.400 -0.058 0.000 1.001 55 E CB 1.038 30.711 29.700 -0.046 0.000 1.016 55 E HN 0.217 nan 8.360 nan 0.000 0.502 56 T N -1.010 113.279 114.554 -0.441 0.000 2.786 56 T HA 0.132 4.483 4.350 0.000 0.000 0.316 56 T C 0.175 174.661 174.700 -0.355 0.000 1.503 56 T CA 0.125 61.784 62.100 -0.735 0.000 1.019 56 T CB 1.148 69.846 68.868 -0.282 0.000 1.415 56 T HN -0.076 nan 8.240 nan 0.000 0.496 57 S N 1.663 117.263 115.700 -0.167 0.000 2.558 57 S HA 0.211 4.681 4.470 0.000 0.000 0.217 57 S C 0.645 175.219 174.600 -0.044 0.000 0.975 57 S CA -0.348 57.844 58.200 -0.012 0.000 0.912 57 S CB -0.582 62.746 63.200 0.213 0.000 0.776 57 S HN 0.599 nan 8.310 nan 0.000 0.526 58 F N 4.187 124.052 119.950 -0.141 0.000 2.623 58 F HA 0.091 4.618 4.527 0.000 0.000 0.383 58 F C 0.917 176.641 175.800 -0.126 0.000 1.077 58 F CA -0.664 57.257 58.000 -0.132 0.000 1.268 58 F CB 0.185 39.117 39.000 -0.112 0.000 1.053 58 F HN -0.001 nan 8.300 nan 0.000 0.571 59 D N 2.932 122.852 120.400 -0.800 0.000 2.133 59 D HA -0.234 4.406 4.640 0.000 0.000 0.195 59 D C 0.334 176.347 176.300 -0.479 0.000 0.997 59 D CA 1.636 55.292 54.000 -0.572 0.000 0.840 59 D CB -0.178 40.332 40.800 -0.484 0.000 0.947 59 D HN 0.475 nan 8.370 nan 0.000 0.452 60 N N 0.908 119.148 118.700 -0.767 0.000 3.083 60 N HA 0.146 4.887 4.740 0.000 0.000 0.260 60 N C -0.355 175.166 175.510 0.019 0.000 1.163 60 N CA -0.021 52.876 53.050 -0.254 0.000 1.060 60 N CB 0.960 39.360 38.487 -0.146 0.000 1.345 60 N HN 0.089 nan 8.380 nan 0.000 0.515 61 S N -0.453 115.251 115.700 0.008 0.000 2.752 61 S HA 0.434 4.905 4.470 0.000 0.000 0.284 61 S C -0.815 173.817 174.600 0.052 0.000 1.189 61 S CA -0.940 57.304 58.200 0.073 0.000 0.835 61 S CB 1.251 64.503 63.200 0.087 0.000 1.192 61 S HN 0.153 nan 8.310 nan 0.000 0.506 62 L N 1.435 122.702 121.223 0.074 0.000 2.433 62 L HA 0.577 4.917 4.340 0.000 0.000 0.275 62 L C -1.125 175.855 176.870 0.183 0.000 1.128 62 L CA 0.353 55.270 54.840 0.129 0.000 0.875 62 L CB -0.684 41.449 42.059 0.124 0.000 1.171 62 L HN 0.581 nan 8.230 nan 0.000 0.463 63 I N 4.021 124.685 120.570 0.157 0.000 2.569 63 I HA 0.388 4.558 4.170 0.000 0.000 0.290 63 I C -1.051 175.134 176.117 0.113 0.000 1.088 63 I CA -0.796 60.546 61.300 0.069 0.000 1.047 63 I CB 2.031 40.015 38.000 -0.026 0.000 1.237 63 I HN 0.394 nan 8.210 nan 0.000 0.421 64 D N 2.864 123.314 120.400 0.082 0.000 2.350 64 D HA 0.415 5.056 4.640 0.000 0.000 0.238 64 D C -0.579 175.697 176.300 -0.039 0.000 0.989 64 D CA -0.284 53.764 54.000 0.079 0.000 0.921 64 D CB 2.333 43.269 40.800 0.228 0.000 1.297 64 D HN 0.336 nan 8.370 nan 0.000 0.490 65 T N 0.565 115.079 114.554 -0.067 0.000 2.728 65 T HA 0.308 4.658 4.350 0.000 0.000 0.296 65 T C 0.050 174.687 174.700 -0.105 0.000 0.940 65 T CA -0.377 61.659 62.100 -0.106 0.000 1.013 65 T CB 0.761 69.529 68.868 -0.166 0.000 0.912 65 T HN 0.068 nan 8.240 nan 0.000 0.484 66 V N 3.169 123.074 119.914 -0.015 0.000 2.617 66 V HA 0.831 4.951 4.120 0.000 0.000 0.298 66 V C -0.320 175.835 176.094 0.103 0.000 1.048 66 V CA -0.618 61.730 62.300 0.080 0.000 0.964 66 V CB 1.127 33.109 31.823 0.264 0.000 1.004 66 V HN 1.019 nan 8.190 nan 0.000 0.466 67 A N 6.376 129.278 122.820 0.137 0.000 2.356 67 A HA 0.770 5.090 4.320 0.000 0.000 0.310 67 A C -0.611 177.151 177.584 0.298 0.000 1.075 67 A CA -0.822 51.373 52.037 0.264 0.000 0.746 67 A CB 1.174 20.378 19.000 0.339 0.000 1.221 67 A HN 0.843 nan 8.150 nan 0.000 0.443 68 K N 1.044 121.624 120.400 0.301 0.000 2.203 68 K HA 0.641 4.961 4.320 0.000 0.000 0.251 68 K C -1.482 175.433 176.600 0.525 0.000 0.944 68 K CA -0.480 55.923 56.287 0.193 0.000 0.829 68 K CB 1.981 34.315 32.500 -0.277 0.000 1.125 68 K HN 0.760 nan 8.250 nan 0.000 0.430 69 Y N -2.135 118.402 120.300 0.395 0.000 2.524 69 Y HA 0.669 5.219 4.550 0.000 0.000 0.347 69 Y C -0.770 175.105 175.900 -0.041 0.000 1.005 69 Y CA -1.051 57.198 58.100 0.249 0.000 1.025 69 Y CB 2.051 40.593 38.460 0.137 0.000 1.275 69 Y HN 0.437 nan 8.280 nan 0.000 0.460 70 S N 1.282 116.823 115.700 -0.266 0.000 2.540 70 S HA 0.530 5.001 4.470 0.000 0.000 0.275 70 S C -0.292 174.093 174.600 -0.358 0.000 1.123 70 S CA -0.168 57.636 58.200 -0.659 0.000 0.907 70 S CB 1.529 63.728 63.200 -1.668 0.000 1.081 70 S HN 1.401 nan 8.310 nan 0.000 0.476 71 V N 0.692 120.446 119.914 -0.265 0.000 3.578 71 V HA 0.422 4.543 4.120 0.000 0.000 0.290 71 V C 0.319 176.305 176.094 -0.179 0.000 1.376 71 V CA 0.599 62.803 62.300 -0.161 0.000 1.083 71 V CB -0.031 31.744 31.823 -0.080 0.000 0.911 71 V HN 0.803 nan 8.190 nan 0.000 0.433 72 D N -0.746 119.501 120.400 -0.256 0.000 2.772 72 D HA 0.173 4.813 4.640 0.000 0.000 0.272 72 D C 0.118 176.292 176.300 -0.211 0.000 1.314 72 D CA -0.215 53.666 54.000 -0.197 0.000 0.835 72 D CB -0.479 40.221 40.800 -0.167 0.000 1.080 72 D HN 0.312 nan 8.370 nan 0.000 0.482 73 D N -0.168 120.084 120.400 -0.247 0.000 2.981 73 D HA -0.148 4.493 4.640 0.000 0.000 0.223 73 D C 1.213 177.382 176.300 -0.218 0.000 1.151 73 D CA 1.286 55.177 54.000 -0.182 0.000 0.827 73 D CB -1.528 39.284 40.800 0.021 0.000 1.101 73 D HN 0.715 nan 8.370 nan 0.000 0.426 74 G N -0.046 108.406 108.800 -0.580 0.000 2.141 74 G HA2 -0.365 3.596 3.960 0.000 0.000 0.231 74 G HA3 -0.365 3.596 3.960 0.000 0.000 0.231 74 G C 0.694 175.438 174.900 -0.260 0.000 0.984 74 G CA 0.922 45.581 45.100 -0.734 0.000 0.660 74 G HN 0.465 nan 8.290 nan 0.000 0.525 75 E N 0.784 120.846 120.200 -0.229 0.000 2.076 75 E HA 0.158 4.508 4.350 0.000 0.000 0.190 75 E C 1.587 178.132 176.600 -0.092 0.000 0.979 75 E CA 2.028 58.390 56.400 -0.064 0.000 0.807 75 E CB 0.031 29.699 29.700 -0.053 0.000 0.761 75 E HN 0.917 nan 8.360 nan 0.000 0.454 76 T N -2.636 111.748 114.554 -0.282 0.000 2.906 76 T HA 0.625 4.975 4.350 0.000 0.000 0.295 76 T C -1.093 173.330 174.700 -0.462 0.000 1.061 76 T CA -0.925 61.058 62.100 -0.195 0.000 1.000 76 T CB 0.988 69.778 68.868 -0.130 0.000 1.103 76 T HN 0.128 nan 8.240 nan 0.000 0.486 77 W N 0.167 121.314 121.300 -0.254 0.000 3.033 77 W HA 0.613 5.273 4.660 0.000 0.000 0.336 77 W C -0.274 176.020 176.519 -0.376 0.000 1.173 77 W CA -0.772 56.370 57.345 -0.337 0.000 1.185 77 W CB 1.556 30.788 29.460 -0.380 0.000 1.425 77 W HN 0.597 nan 8.180 nan 0.000 0.536 78 E N 0.900 120.890 120.200 -0.349 0.000 2.222 78 E HA 0.613 4.964 4.350 0.000 0.000 0.272 78 E C -0.817 175.592 176.600 -0.318 0.000 0.982 78 E CA -0.557 55.575 56.400 -0.448 0.000 0.842 78 E CB 2.059 31.248 29.700 -0.853 0.000 1.144 78 E HN 0.224 nan 8.360 nan 0.000 0.397 79 T N 2.356 116.826 114.554 -0.139 0.000 2.848 79 T HA 0.444 4.794 4.350 0.000 0.000 0.285 79 T C -0.420 174.332 174.700 0.085 0.000 0.995 79 T CA -0.741 61.340 62.100 -0.032 0.000 0.970 79 T CB 1.425 70.254 68.868 -0.066 0.000 0.976 79 T HN 0.290 nan 8.240 nan 0.000 0.441 80 Q N 1.464 121.361 119.800 0.160 0.000 2.544 80 Q HA 0.596 4.936 4.340 0.000 0.000 0.291 80 Q C -1.177 174.886 176.000 0.105 0.000 1.068 80 Q CA -1.216 54.693 55.803 0.177 0.000 0.785 80 Q CB 1.956 30.877 28.738 0.305 0.000 1.481 80 Q HN 0.377 nan 8.270 nan 0.000 0.430 81 I N 1.627 122.229 120.570 0.054 0.000 2.312 81 I HA 0.222 4.392 4.170 0.000 0.000 0.290 81 I C 0.661 176.628 176.117 -0.250 0.000 1.008 81 I CA 0.077 61.356 61.300 -0.036 0.000 1.226 81 I CB 0.707 38.728 38.000 0.036 0.000 1.371 81 I HN 0.938 nan 8.210 nan 0.000 0.468 82 A N 7.741 130.231 122.820 -0.549 0.000 1.897 82 A HA 0.174 4.495 4.320 0.000 0.000 0.215 82 A C 0.910 178.065 177.584 -0.715 0.000 1.181 82 A CA 1.141 52.375 52.037 -1.339 0.000 0.620 82 A CB 0.108 18.082 19.000 -1.711 0.000 0.821 82 A HN 0.617 nan 8.150 nan 0.000 0.443 83 I N -0.000 120.335 120.570 -0.391 0.000 2.571 83 I HA 0.229 4.399 4.170 0.000 0.000 0.289 83 I C -0.765 175.285 176.117 -0.113 0.000 1.115 83 I CA -0.827 60.349 61.300 -0.207 0.000 1.045 83 I CB 2.262 40.151 38.000 -0.185 0.000 1.238 83 I HN 0.263 nan 8.210 nan 0.000 0.424 84 K N 5.563 125.920 120.400 -0.072 0.000 2.110 84 K HA 0.460 4.780 4.320 0.000 0.000 0.263 84 K C -0.357 176.225 176.600 -0.029 0.000 0.975 84 K CA -0.750 55.518 56.287 -0.031 0.000 0.895 84 K CB 1.258 33.724 32.500 -0.056 0.000 1.060 84 K HN 0.686 nan 8.250 nan 0.000 0.448 85 N N 0.795 119.501 118.700 0.011 0.000 2.317 85 N HA -0.113 4.628 4.740 0.000 0.000 0.245 85 N C 0.636 176.138 175.510 -0.014 0.000 1.294 85 N CA -0.092 52.961 53.050 0.004 0.000 0.924 85 N CB 0.833 39.349 38.487 0.049 0.000 1.186 85 N HN 0.796 nan 8.380 nan 0.000 0.495 86 S N -0.385 115.304 115.700 -0.019 0.000 2.474 86 S HA -0.110 4.361 4.470 0.000 0.000 0.235 86 S C 0.654 175.247 174.600 -0.013 0.000 0.997 86 S CA 0.082 58.266 58.200 -0.026 0.000 0.949 86 S CB -0.390 62.792 63.200 -0.030 0.000 0.766 86 S HN 0.703 nan 8.310 nan 0.000 0.517 87 R N -0.663 119.842 120.500 0.008 0.000 3.951 87 R HA -0.197 4.143 4.340 0.000 0.000 0.352 87 R C 1.201 177.511 176.300 0.016 0.000 1.178 87 R CA 0.894 57.003 56.100 0.016 0.000 0.949 87 R CB -2.693 27.599 30.300 -0.013 0.000 1.452 87 R HN 0.678 nan 8.270 nan 0.000 0.540 88 A N 0.435 123.265 122.820 0.016 0.000 1.969 88 A HA -0.008 4.313 4.320 0.000 0.000 0.218 88 A C 1.159 178.757 177.584 0.024 0.000 1.169 88 A CA 1.738 53.784 52.037 0.016 0.000 0.635 88 A CB 0.062 19.072 19.000 0.017 0.000 0.810 88 A HN 0.707 nan 8.150 nan 0.000 0.445 89 S N -3.076 112.644 115.700 0.034 0.000 2.752 89 S HA 0.378 4.849 4.470 0.000 0.000 0.284 89 S C 0.668 175.292 174.600 0.040 0.000 1.189 89 S CA 0.370 58.591 58.200 0.035 0.000 0.835 89 S CB 0.682 63.906 63.200 0.040 0.000 1.192 89 S HN 0.784 nan 8.310 nan 0.000 0.506 90 S N -0.201 115.519 115.700 0.032 0.000 2.515 90 S HA -0.018 4.452 4.470 0.000 0.000 0.231 90 S C 1.325 175.951 174.600 0.044 0.000 0.987 90 S CA 0.806 59.022 58.200 0.027 0.000 0.936 90 S CB -0.865 62.343 63.200 0.012 0.000 0.766 90 S HN 1.730 nan 8.310 nan 0.000 0.528 91 V N -1.996 117.954 119.914 0.061 0.000 3.176 91 V HA 0.444 4.564 4.120 0.000 0.000 0.332 91 V C 0.155 176.302 176.094 0.088 0.000 1.414 91 V CA -0.715 61.632 62.300 0.078 0.000 1.133 91 V CB -0.421 31.458 31.823 0.093 0.000 1.088 91 V HN 0.239 nan 8.190 nan 0.000 0.473 92 S N 3.214 118.964 115.700 0.084 0.000 2.558 92 S HA 0.516 4.987 4.470 0.000 0.000 0.288 92 S C 0.196 174.853 174.600 0.095 0.000 1.318 92 S CA 0.017 58.269 58.200 0.088 0.000 1.056 92 S CB 0.159 63.398 63.200 0.066 0.000 0.853 92 S HN 0.944 nan 8.310 nan 0.000 0.505 93 R N -0.349 120.210 120.500 0.099 0.000 2.604 93 R HA 0.534 4.874 4.340 0.000 0.000 0.261 93 R C -1.715 174.621 176.300 0.060 0.000 1.080 93 R CA -1.016 55.134 56.100 0.083 0.000 0.917 93 R CB 0.413 30.759 30.300 0.076 0.000 1.252 93 R HN 0.379 nan 8.270 nan 0.000 0.456 94 V N -0.051 119.870 119.914 0.011 0.000 2.435 94 V HA 0.822 4.943 4.120 0.000 0.000 0.290 94 V C 0.437 176.503 176.094 -0.046 0.000 1.030 94 V CA -0.698 61.576 62.300 -0.044 0.000 0.881 94 V CB 1.097 32.871 31.823 -0.082 0.000 0.983 94 V HN 0.701 nan 8.190 nan 0.000 0.445 95 V N -0.043 119.832 119.914 -0.064 0.000 3.078 95 V HA 0.735 4.855 4.120 0.000 0.000 0.311 95 V C -0.300 175.721 176.094 -0.121 0.000 1.138 95 V CA -0.733 61.524 62.300 -0.072 0.000 1.007 95 V CB 1.679 33.476 31.823 -0.043 0.000 1.045 95 V HN 0.873 nan 8.190 nan 0.000 0.432 96 D N 0.743 121.084 120.400 -0.099 0.000 2.697 96 D HA -0.096 4.544 4.640 0.000 0.000 0.238 96 D C -2.355 173.884 176.300 -0.102 0.000 1.152 96 D CA 1.203 55.142 54.000 -0.102 0.000 0.666 96 D CB -1.088 39.618 40.800 -0.157 0.000 1.037 96 D HN 0.797 nan 8.370 nan 0.000 0.423 97 P HA 0.039 nan 4.420 nan 0.000 0.263 97 P C -0.298 177.002 177.300 0.000 0.000 1.195 97 P CA 0.405 63.472 63.100 -0.054 0.000 0.762 97 P CB 0.839 32.512 31.700 -0.045 0.000 0.799 98 T N 2.905 117.471 114.554 0.020 0.000 2.812 98 T HA 0.384 4.734 4.350 0.000 0.000 0.282 98 T C -0.136 174.759 174.700 0.326 0.000 0.990 98 T CA -0.479 61.706 62.100 0.142 0.000 0.960 98 T CB 1.198 70.123 68.868 0.095 0.000 0.948 98 T HN 0.067 nan 8.240 nan 0.000 0.438 99 V N 4.591 124.703 119.914 0.330 0.000 2.459 99 V HA 0.581 4.702 4.120 0.000 0.000 0.295 99 V C -0.303 175.969 176.094 0.296 0.000 1.029 99 V CA -0.834 61.666 62.300 0.334 0.000 0.874 99 V CB 1.595 33.568 31.823 0.250 0.000 0.985 99 V HN 0.806 nan 8.190 nan 0.000 0.438 100 I N 4.152 124.897 120.570 0.292 0.000 2.465 100 I HA 0.459 4.630 4.170 0.000 0.000 0.291 100 I C -0.656 175.613 176.117 0.254 0.000 1.014 100 I CA -0.882 60.522 61.300 0.174 0.000 1.093 100 I CB 2.275 40.267 38.000 -0.012 0.000 1.267 100 I HN 0.275 nan 8.210 nan 0.000 0.431 101 V N 6.406 126.425 119.914 0.174 0.000 2.383 101 V HA 0.367 4.487 4.120 0.000 0.000 0.275 101 V C -0.043 176.137 176.094 0.144 0.000 1.036 101 V CA -0.498 61.898 62.300 0.159 0.000 0.889 101 V CB 1.329 33.218 31.823 0.110 0.000 0.985 101 V HN 0.611 nan 8.190 nan 0.000 0.459 102 K N 3.544 124.056 120.400 0.186 0.000 2.578 102 K HA 0.585 4.906 4.320 0.000 0.000 0.250 102 K C 0.608 177.265 176.600 0.095 0.000 0.955 102 K CA 0.379 56.748 56.287 0.138 0.000 0.825 102 K CB 1.465 34.071 32.500 0.176 0.000 1.151 102 K HN 0.923 nan 8.250 nan 0.000 0.432 103 G N 3.597 112.425 108.800 0.046 0.000 2.591 103 G HA2 -0.394 3.566 3.960 0.000 0.000 0.298 103 G HA3 -0.394 3.566 3.960 0.000 0.000 0.298 103 G C 0.180 175.077 174.900 -0.005 0.000 1.195 103 G CA 0.566 45.675 45.100 0.016 0.000 0.989 103 G HN 0.802 nan 8.290 nan 0.000 0.551 104 N N 1.305 119.985 118.700 -0.034 0.000 2.276 104 N HA 0.168 4.908 4.740 0.000 0.000 0.212 104 N C 0.242 175.679 175.510 -0.121 0.000 1.127 104 N CA 0.544 53.549 53.050 -0.074 0.000 0.834 104 N CB 0.286 38.721 38.487 -0.086 0.000 1.014 104 N HN 0.722 nan 8.380 nan 0.000 0.491 105 K N 0.527 120.867 120.400 -0.099 0.000 2.182 105 K HA 0.431 4.751 4.320 0.000 0.000 0.262 105 K C -0.745 175.763 176.600 -0.154 0.000 0.957 105 K CA -0.628 55.533 56.287 -0.209 0.000 0.842 105 K CB 2.090 34.421 32.500 -0.281 0.000 1.099 105 K HN 0.028 nan 8.250 nan 0.000 0.438 106 L N 3.990 125.068 121.223 -0.242 0.000 2.280 106 L HA 0.350 4.690 4.340 0.000 0.000 0.287 106 L C -1.021 175.810 176.870 -0.065 0.000 1.023 106 L CA -0.753 54.058 54.840 -0.048 0.000 0.819 106 L CB 0.366 42.414 42.059 -0.018 0.000 1.212 106 L HN 0.495 nan 8.230 nan 0.000 0.420 107 Y N 3.032 123.451 120.300 0.198 0.000 2.341 107 Y HA 0.450 5.000 4.550 0.000 0.000 0.340 107 Y C -0.006 176.102 175.900 0.347 0.000 0.997 107 Y CA -0.612 57.655 58.100 0.278 0.000 1.149 107 Y CB 1.523 40.158 38.460 0.291 0.000 1.171 107 Y HN 0.163 nan 8.280 nan 0.000 0.494 108 V N 5.895 126.062 119.914 0.422 0.000 2.407 108 V HA 0.303 4.423 4.120 0.000 0.000 0.291 108 V C -0.844 175.325 176.094 0.126 0.000 1.018 108 V CA -0.807 61.664 62.300 0.285 0.000 0.842 108 V CB 1.613 33.569 31.823 0.220 0.000 0.996 108 V HN 0.508 nan 8.190 nan 0.000 0.426 109 L N 7.816 129.027 121.223 -0.019 0.000 2.272 109 L HA 0.839 5.179 4.340 0.000 0.000 0.289 109 L C -0.349 176.356 176.870 -0.275 0.000 1.032 109 L CA -0.024 54.645 54.840 -0.284 0.000 0.810 109 L CB 1.569 43.154 42.059 -0.791 0.000 1.205 109 L HN 0.582 nan 8.230 nan 0.000 0.422 110 V N 2.153 121.899 119.914 -0.279 0.000 2.789 110 V HA 0.925 5.046 4.120 0.000 0.000 0.311 110 V C 0.383 176.262 176.094 -0.357 0.000 1.073 110 V CA -0.352 61.788 62.300 -0.267 0.000 0.921 110 V CB 1.074 32.782 31.823 -0.192 0.000 1.009 110 V HN 0.863 nan 8.190 nan 0.000 0.426 111 G N 1.231 109.825 108.800 -0.343 0.000 2.569 111 G HA2 0.488 4.448 3.960 0.000 0.000 0.249 111 G HA3 0.488 4.448 3.960 0.000 0.000 0.249 111 G C -0.254 174.432 174.900 -0.356 0.000 1.216 111 G CA 0.035 44.897 45.100 -0.397 0.000 0.845 111 G HN 1.240 nan 8.290 nan 0.000 0.568 112 S N 0.004 115.356 115.700 -0.581 0.000 2.594 112 S HA 0.663 5.134 4.470 0.000 0.000 0.296 112 S C -1.511 172.734 174.600 -0.592 0.000 1.124 112 S CA -0.647 57.303 58.200 -0.417 0.000 1.011 112 S CB 0.603 63.586 63.200 -0.362 0.000 1.016 112 S HN 0.431 nan 8.310 nan 0.000 0.485 113 Y N 3.267 123.535 120.300 -0.054 0.000 2.462 113 Y HA 0.489 5.039 4.550 0.000 0.000 0.346 113 Y C 1.135 177.044 175.900 0.016 0.000 0.976 113 Y CA -0.880 57.235 58.100 0.025 0.000 1.044 113 Y CB 1.741 40.247 38.460 0.076 0.000 1.230 113 Y HN 0.589 nan 8.280 nan 0.000 0.455 114 N N 0.040 118.834 118.700 0.157 0.000 2.428 114 N HA -0.045 4.695 4.740 0.000 0.000 0.181 114 N C 0.934 176.505 175.510 0.101 0.000 1.028 114 N CA 1.365 54.470 53.050 0.092 0.000 0.877 114 N CB 0.204 38.719 38.487 0.046 0.000 1.064 114 N HN 0.605 nan 8.380 nan 0.000 0.434 115 S N -1.391 114.378 115.700 0.116 0.000 2.800 115 S HA 0.116 4.586 4.470 0.000 0.000 0.266 115 S C 0.218 174.871 174.600 0.088 0.000 1.029 115 S CA -0.539 57.712 58.200 0.086 0.000 1.302 115 S CB -0.374 62.860 63.200 0.056 0.000 1.212 115 S HN 0.154 nan 8.310 nan 0.000 0.683 116 S N 1.475 117.244 115.700 0.116 0.000 2.562 116 S HA 0.491 4.961 4.470 0.000 0.000 0.281 116 S C 0.429 175.095 174.600 0.109 0.000 1.333 116 S CA -0.485 57.766 58.200 0.086 0.000 1.052 116 S CB 1.010 64.255 63.200 0.075 0.000 0.884 116 S HN 0.279 nan 8.310 nan 0.000 0.506 117 R N 1.142 121.708 120.500 0.110 0.000 2.432 117 R HA 0.259 4.599 4.340 0.000 0.000 0.260 117 R C 0.282 176.709 176.300 0.212 0.000 0.935 117 R CA 0.166 56.369 56.100 0.171 0.000 1.080 117 R CB 0.283 30.672 30.300 0.149 0.000 1.155 117 R HN 0.841 nan 8.270 nan 0.000 0.531 118 S N -1.455 114.356 115.700 0.185 0.000 2.593 118 S HA 0.348 4.818 4.470 0.000 0.000 0.297 118 S C -0.601 174.137 174.600 0.230 0.000 1.112 118 S CA -0.844 57.483 58.200 0.212 0.000 1.043 118 S CB 1.358 64.676 63.200 0.196 0.000 1.054 118 S HN 0.120 nan 8.310 nan 0.000 0.516 119 Y N 3.153 123.443 120.300 -0.018 0.000 2.397 119 Y HA 0.184 4.734 4.550 0.000 0.000 0.335 119 Y C 1.557 177.293 175.900 -0.274 0.000 1.213 119 Y CA -0.926 57.092 58.100 -0.138 0.000 1.391 119 Y CB 0.507 38.882 38.460 -0.141 0.000 1.293 119 Y HN 0.927 nan 8.280 nan 0.000 0.557 120 W N 3.034 123.678 121.300 -1.093 0.000 2.331 120 W HA -0.215 4.445 4.660 0.000 0.000 0.291 120 W C 1.286 177.358 176.519 -0.744 0.000 1.214 120 W CA 2.148 58.750 57.345 -1.238 0.000 1.228 120 W CB -2.007 26.878 29.460 -0.957 0.000 1.135 120 W HN 0.604 nan 8.180 nan 0.000 0.537 121 T N -1.406 112.352 114.554 -1.326 0.000 3.035 121 T HA -0.055 4.295 4.350 0.000 0.000 0.268 121 T C 1.730 176.171 174.700 -0.432 0.000 1.109 121 T CA 1.410 62.893 62.100 -1.028 0.000 1.119 121 T CB -0.591 67.751 68.868 -0.876 0.000 0.900 121 T HN 0.105 nan 8.240 nan 0.000 0.503 122 S N 0.248 115.808 115.700 -0.233 0.000 2.496 122 S HA 0.074 4.544 4.470 0.000 0.000 0.224 122 S C 0.317 174.965 174.600 0.080 0.000 0.996 122 S CA -0.182 58.002 58.200 -0.028 0.000 0.927 122 S CB -0.322 62.919 63.200 0.068 0.000 0.774 122 S HN 0.617 nan 8.310 nan 0.000 0.524 123 H N 0.743 119.762 119.070 -0.085 0.000 2.928 123 H HA 0.226 4.782 4.556 0.000 0.000 0.338 123 H C 1.413 176.726 175.328 -0.026 0.000 1.047 123 H CA -0.123 55.912 56.048 -0.022 0.000 1.435 123 H CB 0.232 30.011 29.762 0.027 0.000 1.428 123 H HN 0.206 nan 8.280 nan 0.000 0.590 124 G N 1.796 110.653 108.800 0.095 0.000 2.985 124 G HA2 0.044 4.004 3.960 0.000 0.000 0.209 124 G HA3 0.044 4.004 3.960 0.000 0.000 0.209 124 G C -0.238 174.693 174.900 0.052 0.000 1.165 124 G CA 0.458 45.587 45.100 0.049 0.000 0.776 124 G HN 0.744 nan 8.290 nan 0.000 0.541 125 D N -2.803 117.647 120.400 0.084 0.000 2.768 125 D HA 0.516 5.156 4.640 0.000 0.000 0.327 125 D C 0.003 176.394 176.300 0.151 0.000 1.302 125 D CA -0.207 53.846 54.000 0.089 0.000 0.897 125 D CB 0.815 41.651 40.800 0.059 0.000 1.420 125 D HN -0.027 nan 8.370 nan 0.000 0.494 126 A N -0.525 122.397 122.820 0.171 0.000 2.594 126 A HA 0.275 4.595 4.320 0.000 0.000 0.287 126 A C 1.238 178.997 177.584 0.291 0.000 1.227 126 A CA -0.402 51.798 52.037 0.272 0.000 0.952 126 A CB -0.366 18.815 19.000 0.301 0.000 1.161 126 A HN 0.413 nan 8.150 nan 0.000 0.524 127 R N -0.345 120.266 120.500 0.186 0.000 2.189 127 R HA -0.091 4.249 4.340 0.000 0.000 0.223 127 R C 0.774 177.158 176.300 0.139 0.000 1.092 127 R CA 1.447 57.628 56.100 0.134 0.000 0.989 127 R CB 0.023 30.367 30.300 0.075 0.000 0.876 127 R HN 0.446 nan 8.270 nan 0.000 0.457 128 D N -1.167 119.353 120.400 0.200 0.000 2.349 128 D HA -0.016 4.625 4.640 0.000 0.000 0.214 128 D C -0.733 175.689 176.300 0.204 0.000 1.063 128 D CA -0.125 54.002 54.000 0.211 0.000 0.847 128 D CB 0.332 41.292 40.800 0.268 0.000 0.933 128 D HN 0.088 nan 8.370 nan 0.000 0.513 129 W N 0.742 122.007 121.300 -0.057 0.000 2.666 129 W HA 0.547 5.208 4.660 0.000 0.000 0.334 129 W C -1.146 175.194 176.519 -0.299 0.000 1.051 129 W CA -0.676 56.463 57.345 -0.343 0.000 1.224 129 W CB 1.258 30.613 29.460 -0.175 0.000 1.405 129 W HN -0.308 nan 8.180 nan 0.000 0.513 130 D N 3.661 123.280 120.400 -1.302 0.000 2.570 130 D HA 0.395 5.035 4.640 0.000 0.000 0.244 130 D C -1.924 173.391 176.300 -1.640 0.000 1.178 130 D CA -0.659 52.480 54.000 -1.435 0.000 0.881 130 D CB 2.287 42.666 40.800 -0.703 0.000 1.453 130 D HN 0.335 nan 8.370 nan 0.000 0.447 131 I N 2.045 121.845 120.570 -1.284 0.000 2.439 131 I HA 0.445 4.615 4.170 0.000 0.000 0.285 131 I C -1.610 174.165 176.117 -0.570 0.000 1.021 131 I CA -0.346 60.381 61.300 -0.955 0.000 1.091 131 I CB 0.884 38.211 38.000 -1.122 0.000 1.242 131 I HN 0.304 nan 8.210 nan 0.000 0.439 132 L N 7.209 128.168 121.223 -0.439 0.000 2.362 132 L HA 0.619 4.960 4.340 0.000 0.000 0.271 132 L C -1.221 175.538 176.870 -0.184 0.000 1.002 132 L CA -1.063 53.620 54.840 -0.261 0.000 0.818 132 L CB 2.003 43.929 42.059 -0.223 0.000 1.298 132 L HN 0.460 nan 8.230 nan 0.000 0.420 133 L N 2.495 123.677 121.223 -0.069 0.000 2.325 133 L HA 0.843 5.183 4.340 0.000 0.000 0.281 133 L C -0.428 176.506 176.870 0.107 0.000 1.004 133 L CA -0.058 54.804 54.840 0.037 0.000 0.823 133 L CB 1.454 43.588 42.059 0.125 0.000 1.236 133 L HN 0.708 nan 8.230 nan 0.000 0.415 134 A N 4.550 127.456 122.820 0.143 0.000 2.355 134 A HA 0.865 5.185 4.320 0.000 0.000 0.324 134 A C -1.352 176.380 177.584 0.247 0.000 1.117 134 A CA -0.591 51.559 52.037 0.189 0.000 0.785 134 A CB 1.729 20.842 19.000 0.187 0.000 1.254 134 A HN 0.477 nan 8.150 nan 0.000 0.453 135 V N 1.237 121.253 119.914 0.170 0.000 2.409 135 V HA 0.642 4.762 4.120 0.000 0.000 0.291 135 V C 0.665 176.675 176.094 -0.139 0.000 1.020 135 V CA -0.225 62.043 62.300 -0.053 0.000 0.848 135 V CB 1.608 33.311 31.823 -0.199 0.000 0.990 135 V HN 1.162 nan 8.190 nan 0.000 0.430 136 G N 3.048 111.549 108.800 -0.499 0.000 2.335 136 G HA2 0.593 4.553 3.960 0.000 0.000 0.316 136 G HA3 0.593 4.553 3.960 0.000 0.000 0.316 136 G C -0.537 173.922 174.900 -0.735 0.000 1.129 136 G CA -0.376 44.006 45.100 -1.196 0.000 0.899 136 G HN 0.706 nan 8.290 nan 0.000 0.448 137 E N 1.511 121.367 120.200 -0.573 0.000 2.115 137 E HA 0.290 4.640 4.350 0.000 0.000 0.282 137 E C -0.495 175.877 176.600 -0.379 0.000 0.987 137 E CA -0.459 55.714 56.400 -0.378 0.000 0.797 137 E CB 2.204 31.749 29.700 -0.258 0.000 1.086 137 E HN 0.203 nan 8.360 nan 0.000 0.397 138 V N 3.728 123.453 119.914 -0.316 0.000 2.432 138 V HA 0.261 4.382 4.120 0.000 0.000 0.275 138 V C 0.402 176.375 176.094 -0.202 0.000 1.043 138 V CA -0.348 61.781 62.300 -0.286 0.000 0.925 138 V CB 1.088 32.767 31.823 -0.241 0.000 0.985 138 V HN 0.768 nan 8.190 nan 0.000 0.466 139 T N 2.490 116.928 114.554 -0.192 0.000 2.907 139 T HA 0.716 5.066 4.350 0.000 0.000 0.292 139 T C -0.814 173.820 174.700 -0.111 0.000 1.043 139 T CA -1.057 60.966 62.100 -0.129 0.000 1.003 139 T CB 2.310 71.113 68.868 -0.108 0.000 1.084 139 T HN 0.521 nan 8.240 nan 0.000 0.483 140 K N 0.738 121.092 120.400 -0.078 0.000 2.385 140 K HA 0.735 5.056 4.320 0.000 0.000 0.248 140 K C -0.945 175.630 176.600 -0.042 0.000 0.955 140 K CA -0.934 55.319 56.287 -0.057 0.000 0.816 140 K CB 2.318 34.788 32.500 -0.051 0.000 1.250 140 K HN 0.645 nan 8.250 nan 0.000 0.434 141 S N -0.011 115.671 115.700 -0.030 0.000 2.536 141 S HA 0.322 4.792 4.470 0.000 0.000 0.287 141 S C 0.053 174.642 174.600 -0.019 0.000 1.101 141 S CA -0.577 57.609 58.200 -0.023 0.000 0.950 141 S CB 1.232 64.421 63.200 -0.018 0.000 1.056 141 S HN 0.674 nan 8.310 nan 0.000 0.481 142 T N 1.020 115.563 114.554 -0.018 0.000 3.174 142 T HA 0.520 4.870 4.350 0.000 0.000 0.269 142 T C 0.611 175.303 174.700 -0.014 0.000 1.017 142 T CA 0.101 62.191 62.100 -0.017 0.000 0.899 142 T CB -0.033 68.825 68.868 -0.017 0.000 1.077 142 T HN 0.827 nan 8.240 nan 0.000 0.552 143 A N 0.808 123.621 122.820 -0.012 0.000 2.540 143 A HA 0.512 4.832 4.320 0.000 0.000 0.239 143 A C 1.732 179.310 177.584 -0.009 0.000 1.061 143 A CA 0.420 52.451 52.037 -0.010 0.000 0.758 143 A CB -1.057 17.938 19.000 -0.009 0.000 0.991 143 A HN 1.560 nan 8.150 nan 0.000 0.502 144 G N 0.979 109.774 108.800 -0.009 0.000 2.162 144 G HA2 0.157 4.118 3.960 0.000 0.000 0.260 144 G HA3 0.157 4.118 3.960 0.000 0.000 0.260 144 G C 1.620 176.515 174.900 -0.010 0.000 0.976 144 G CA 0.941 46.035 45.100 -0.008 0.000 0.655 144 G HN 2.877 nan 8.290 nan 0.000 0.533 145 G N -0.914 107.880 108.800 -0.011 0.000 2.136 145 G HA2 -0.040 3.920 3.960 0.000 0.000 0.242 145 G HA3 -0.040 3.920 3.960 0.000 0.000 0.242 145 G C 0.167 175.059 174.900 -0.014 0.000 0.989 145 G CA 1.459 46.552 45.100 -0.012 0.000 0.682 145 G HN 1.878 nan 8.290 nan 0.000 0.522 146 K N -0.850 119.541 120.400 -0.014 0.000 2.480 146 K HA 0.835 5.155 4.320 0.000 0.000 0.258 146 K C -0.570 176.019 176.600 -0.018 0.000 0.990 146 K CA -1.462 54.814 56.287 -0.017 0.000 0.857 146 K CB 1.941 34.430 32.500 -0.017 0.000 1.384 146 K HN -0.052 nan 8.250 nan 0.000 0.446 147 I N 2.083 122.640 120.570 -0.023 0.000 2.331 147 I HA 0.223 4.393 4.170 0.000 0.000 0.292 147 I C -0.509 175.597 176.117 -0.017 0.000 0.998 147 I CA -0.187 61.100 61.300 -0.023 0.000 1.267 147 I CB 1.016 38.998 38.000 -0.030 0.000 1.386 147 I HN 0.681 nan 8.210 nan 0.000 0.476 148 T N 5.819 120.368 114.554 -0.008 0.000 2.841 148 T HA 0.688 5.039 4.350 0.000 0.000 0.285 148 T C -0.037 174.674 174.700 0.018 0.000 0.991 148 T CA -0.499 61.609 62.100 0.013 0.000 0.966 148 T CB 1.890 70.766 68.868 0.013 0.000 0.962 148 T HN 0.701 nan 8.240 nan 0.000 0.438 149 A N 2.612 125.472 122.820 0.066 0.000 2.320 149 A HA 0.907 5.227 4.320 0.000 0.000 0.334 149 A C -0.172 177.411 177.584 -0.002 0.000 1.147 149 A CA -0.645 51.397 52.037 0.008 0.000 0.820 149 A CB 1.049 20.042 19.000 -0.011 0.000 1.218 149 A HN 0.712 nan 8.150 nan 0.000 0.482 150 S N -0.100 115.490 115.700 -0.183 0.000 2.549 150 S HA 0.709 5.179 4.470 0.000 0.000 0.280 150 S C -0.943 173.405 174.600 -0.420 0.000 1.109 150 S CA -0.305 57.765 58.200 -0.216 0.000 0.905 150 S CB 1.251 64.393 63.200 -0.096 0.000 1.081 150 S HN 0.543 nan 8.310 nan 0.000 0.477 151 I N 2.136 122.443 120.570 -0.439 0.000 2.478 151 I HA 0.406 4.576 4.170 0.000 0.000 0.287 151 I C -0.827 175.073 176.117 -0.362 0.000 1.042 151 I CA -0.813 60.189 61.300 -0.497 0.000 1.067 151 I CB 1.943 39.591 38.000 -0.587 0.000 1.233 151 I HN 0.316 nan 8.210 nan 0.000 0.431 152 K N 6.310 126.479 120.400 -0.386 0.000 2.281 152 K HA 0.322 4.642 4.320 0.000 0.000 0.272 152 K C -1.684 174.722 176.600 -0.322 0.000 1.048 152 K CA -0.249 55.898 56.287 -0.232 0.000 0.898 152 K CB 0.413 32.827 32.500 -0.143 0.000 1.128 152 K HN 0.334 nan 8.250 nan 0.000 0.460 153 W N 3.481 124.767 121.300 -0.024 0.000 2.335 153 W HA 0.395 5.056 4.660 0.000 0.000 0.306 153 W C 1.134 177.642 176.519 -0.018 0.000 1.216 153 W CA -0.546 56.787 57.345 -0.020 0.000 1.237 153 W CB 1.225 30.686 29.460 0.001 0.000 1.243 153 W HN 0.768 nan 8.180 nan 0.000 0.493 154 G N 1.814 110.710 108.800 0.160 0.000 2.667 154 G HA2 0.233 4.193 3.960 0.000 0.000 0.250 154 G HA3 0.233 4.193 3.960 0.000 0.000 0.250 154 G C -0.132 174.846 174.900 0.131 0.000 1.212 154 G CA -0.703 44.462 45.100 0.107 0.000 0.874 154 G HN 0.406 nan 8.290 nan 0.000 0.561 155 S N 1.344 117.092 115.700 0.081 0.000 2.562 155 S HA 0.286 4.756 4.470 0.000 0.000 0.281 155 S C -1.897 172.738 174.600 0.059 0.000 1.333 155 S CA -0.517 57.718 58.200 0.058 0.000 1.052 155 S CB 0.960 64.181 63.200 0.036 0.000 0.884 155 S HN 0.429 nan 8.310 nan 0.000 0.506 156 P HA 0.298 nan 4.420 nan 0.000 0.271 156 P C -1.193 176.116 177.300 0.016 0.000 1.218 156 P CA -0.416 62.698 63.100 0.022 0.000 0.780 156 P CB 0.444 32.127 31.700 -0.027 0.000 0.901 157 V N 1.536 121.470 119.914 0.034 0.000 2.495 157 V HA 0.321 4.442 4.120 0.000 0.000 0.298 157 V C 0.378 176.478 176.094 0.009 0.000 1.031 157 V CA -0.617 61.710 62.300 0.045 0.000 0.871 157 V CB 1.719 33.611 31.823 0.116 0.000 0.988 157 V HN 0.607 nan 8.190 nan 0.000 0.432 158 S N 4.218 119.902 115.700 -0.027 0.000 2.528 158 S HA 0.360 4.830 4.470 0.000 0.000 0.277 158 S C 0.558 175.168 174.600 0.016 0.000 1.297 158 S CA -0.451 57.696 58.200 -0.088 0.000 1.052 158 S CB 0.270 63.391 63.200 -0.132 0.000 0.917 158 S HN 0.612 nan 8.310 nan 0.000 0.492 159 L N 5.025 126.265 121.223 0.027 0.000 2.685 159 L HA 0.248 4.588 4.340 0.000 0.000 0.233 159 L C 2.151 179.193 176.870 0.287 0.000 1.173 159 L CA -0.068 54.954 54.840 0.303 0.000 0.961 159 L CB -0.286 41.967 42.059 0.325 0.000 1.217 159 L HN 0.734 nan 8.230 nan 0.000 0.478 160 K N 1.702 122.128 120.400 0.043 0.000 2.152 160 K HA -0.216 4.104 4.320 0.000 0.000 0.206 160 K C 1.874 178.597 176.600 0.204 0.000 1.048 160 K CA 1.825 58.175 56.287 0.104 0.000 0.933 160 K CB 0.162 32.619 32.500 -0.072 0.000 0.721 160 K HN 0.548 nan 8.250 nan 0.000 0.447 161 E N -0.606 119.571 120.200 -0.039 0.000 2.333 161 E HA -0.184 4.166 4.350 0.000 0.000 0.198 161 E C 0.871 177.370 176.600 -0.169 0.000 1.007 161 E CA 0.992 57.273 56.400 -0.200 0.000 0.845 161 E CB -0.258 29.156 29.700 -0.477 0.000 0.766 161 E HN 0.389 nan 8.360 nan 0.000 0.507 162 F N -0.062 120.135 119.950 0.411 0.000 2.693 162 F HA 0.236 4.763 4.527 0.000 0.000 0.303 162 F C 0.304 176.513 175.800 0.682 0.000 1.097 162 F CA -0.774 57.527 58.000 0.502 0.000 1.330 162 F CB 0.414 39.757 39.000 0.570 0.000 1.067 162 F HN -0.037 nan 8.300 nan 0.000 0.565 163 F N 4.991 125.253 119.950 0.520 0.000 2.361 163 F HA 0.449 4.976 4.527 0.000 0.000 0.364 163 F C -2.219 173.694 175.800 0.188 0.000 1.120 163 F CA -4.309 53.914 58.000 0.372 0.000 1.102 163 F CB 0.242 39.547 39.000 0.508 0.000 1.183 163 F HN -0.203 nan 8.300 nan 0.000 0.476 164 P HA 0.222 nan 4.420 nan 0.000 0.275 164 P C -0.102 176.966 177.300 -0.386 0.000 1.228 164 P CA -0.204 62.803 63.100 -0.155 0.000 0.786 164 P CB 1.343 32.976 31.700 -0.112 0.000 0.927 165 A N 2.503 125.210 122.820 -0.188 0.000 2.067 165 A HA -0.068 4.253 4.320 0.000 0.000 0.219 165 A C 0.831 178.349 177.584 -0.110 0.000 1.158 165 A CA 1.160 53.107 52.037 -0.151 0.000 0.661 165 A CB -0.394 18.598 19.000 -0.013 0.000 0.801 165 A HN 0.682 nan 8.150 nan 0.000 0.452 166 E N -1.349 118.773 120.200 -0.129 0.000 2.288 166 E HA 0.694 5.044 4.350 0.000 0.000 0.268 166 E C -1.234 175.255 176.600 -0.185 0.000 0.885 166 E CA -0.451 55.848 56.400 -0.168 0.000 0.767 166 E CB 1.877 31.492 29.700 -0.142 0.000 1.220 166 E HN 0.300 nan 8.360 nan 0.000 0.427 167 M N 1.379 120.864 119.600 -0.192 0.000 2.484 167 M HA 0.207 4.687 4.480 0.000 0.000 0.289 167 M C -1.153 175.052 176.300 -0.158 0.000 1.206 167 M CA -0.896 54.313 55.300 -0.153 0.000 0.892 167 M CB 2.251 34.771 32.600 -0.134 0.000 1.712 167 M HN 0.348 nan 8.290 nan 0.000 0.462 168 E N 2.223 122.348 120.200 -0.125 0.000 0.901 168 E HA -0.128 4.222 4.350 0.000 0.000 0.198 168 E C 0.920 177.438 176.600 -0.138 0.000 0.657 168 E CA 1.672 58.001 56.400 -0.119 0.000 0.510 168 E CB -1.476 28.148 29.700 -0.126 0.000 1.022 168 E HN 0.949 nan 8.360 nan 0.000 0.245 169 G N 0.822 109.536 108.800 -0.142 0.000 4.890 169 G HA2 -0.417 3.544 3.960 0.000 0.000 0.221 169 G HA3 -0.417 3.544 3.960 0.000 0.000 0.221 169 G C 0.605 175.342 174.900 -0.273 0.000 1.472 169 G CA 0.192 45.194 45.100 -0.163 0.000 0.962 169 G HN 0.683 nan 8.290 nan 0.000 0.671 170 M N 1.381 120.841 119.600 -0.234 0.000 2.206 170 M HA 0.445 4.925 4.480 0.000 0.000 0.288 170 M C 0.044 176.100 176.300 -0.407 0.000 1.126 170 M CA 0.491 55.641 55.300 -0.250 0.000 1.152 170 M CB 0.137 32.668 32.600 -0.115 0.000 1.383 170 M HN 0.390 nan 8.290 nan 0.000 0.437 171 H N 0.988 120.034 119.070 -0.040 0.000 2.481 171 H HA 0.327 4.883 4.556 0.000 0.000 0.333 171 H C -0.385 174.914 175.328 -0.049 0.000 1.066 171 H CA -0.352 55.660 56.048 -0.059 0.000 1.209 171 H CB 1.363 31.098 29.762 -0.045 0.000 1.445 171 H HN 0.818 nan 8.280 nan 0.000 0.488 172 T N -0.003 114.529 114.554 -0.037 0.000 2.910 172 T HA 0.084 4.434 4.350 0.000 0.000 0.293 172 T C 0.944 175.648 174.700 0.008 0.000 1.015 172 T CA -0.508 61.543 62.100 -0.082 0.000 1.094 172 T CB 1.776 70.299 68.868 -0.574 0.000 0.968 172 T HN 0.526 nan 8.240 nan 0.000 0.521 173 N N 1.276 120.047 118.700 0.119 0.000 2.765 173 N HA 0.178 4.918 4.740 0.000 0.000 0.230 173 N C -0.055 175.468 175.510 0.023 0.000 1.022 173 N CA 0.294 53.395 53.050 0.086 0.000 1.106 173 N CB 0.706 39.213 38.487 0.033 0.000 1.527 173 N HN 0.801 nan 8.380 nan 0.000 0.507 174 Q N -1.289 118.441 119.800 -0.118 0.000 2.553 174 Q HA 0.436 4.777 4.340 0.000 0.000 0.293 174 Q C -1.619 174.150 176.000 -0.385 0.000 1.038 174 Q CA -0.960 54.323 55.803 -0.868 0.000 0.777 174 Q CB 2.820 31.006 28.738 -0.919 0.000 1.487 174 Q HN 0.293 nan 8.270 nan 0.000 0.426 175 F N -1.128 118.315 119.950 -0.845 0.000 2.631 175 F HA 0.822 5.350 4.527 0.000 0.000 0.308 175 F C -2.094 173.460 175.800 -0.411 0.000 1.097 175 F CA -1.034 56.697 58.000 -0.448 0.000 0.952 175 F CB 1.314 40.061 39.000 -0.421 0.000 1.307 175 F HN 0.368 nan 8.300 nan 0.000 0.450 176 L N 1.709 122.635 121.223 -0.494 0.000 2.359 176 L HA 0.771 5.112 4.340 0.000 0.000 0.256 176 L C 0.482 177.174 176.870 -0.297 0.000 1.026 176 L CA -1.310 53.180 54.840 -0.583 0.000 0.828 176 L CB 2.103 43.673 42.059 -0.814 0.000 1.406 176 L HN 1.043 nan 8.230 nan 0.000 0.413 177 G N -0.517 108.094 108.800 -0.315 0.000 2.667 177 G HA2 0.313 4.274 3.960 0.000 0.000 0.250 177 G HA3 0.313 4.274 3.960 0.000 0.000 0.250 177 G C 0.834 175.694 174.900 -0.066 0.000 1.212 177 G CA 0.206 45.203 45.100 -0.170 0.000 0.874 177 G HN 0.863 nan 8.290 nan 0.000 0.561 178 G N -1.033 107.799 108.800 0.054 0.000 2.985 178 G HA2 0.540 4.500 3.960 0.000 0.000 0.209 178 G HA3 0.540 4.500 3.960 0.000 0.000 0.209 178 G C 0.812 175.739 174.900 0.044 0.000 1.165 178 G CA 1.198 46.346 45.100 0.079 0.000 0.776 178 G HN 2.128 nan 8.290 nan 0.000 0.541 179 A N -2.581 120.255 122.820 0.026 0.000 2.528 179 A HA 0.472 4.792 4.320 0.000 0.000 0.683 179 A C 1.315 178.935 177.584 0.061 0.000 0.213 179 A CA 0.529 52.574 52.037 0.013 0.000 0.072 179 A CB -1.090 17.887 19.000 -0.038 0.000 3.954 179 A HN 2.420 nan 8.150 nan 0.000 0.547 180 G N -1.828 107.008 108.800 0.060 0.000 2.528 180 G HA2 0.249 4.210 3.960 0.000 0.000 0.262 180 G HA3 0.249 4.210 3.960 0.000 0.000 0.262 180 G C 0.227 175.214 174.900 0.145 0.000 1.200 180 G CA 0.517 45.673 45.100 0.093 0.000 0.951 180 G HN 2.361 nan 8.290 nan 0.000 0.566 181 V N 1.145 121.155 119.914 0.160 0.000 2.409 181 V HA 0.754 4.874 4.120 0.000 0.000 0.291 181 V C 0.920 177.122 176.094 0.179 0.000 1.020 181 V CA 0.303 62.709 62.300 0.176 0.000 0.848 181 V CB 0.601 32.520 31.823 0.160 0.000 0.990 181 V HN 1.830 nan 8.190 nan 0.000 0.430 182 A N 5.786 128.716 122.820 0.183 0.000 2.806 182 A HA 1.005 5.325 4.320 0.000 0.000 0.254 182 A C -0.255 177.363 177.584 0.055 0.000 1.437 182 A CA -0.589 51.528 52.037 0.133 0.000 0.903 182 A CB 0.985 20.073 19.000 0.147 0.000 1.609 182 A HN 1.041 nan 8.150 nan 0.000 0.505 183 I N -3.454 117.110 120.570 -0.009 0.000 3.074 183 I HA 0.713 4.884 4.170 0.000 0.000 0.310 183 I C -1.259 174.819 176.117 -0.065 0.000 1.153 183 I CA -1.156 60.136 61.300 -0.012 0.000 0.993 183 I CB 1.992 40.000 38.000 0.012 0.000 1.237 183 I HN 0.248 nan 8.210 nan 0.000 0.443 184 V N 3.164 123.052 119.914 -0.044 0.000 2.407 184 V HA 0.648 4.768 4.120 0.000 0.000 0.278 184 V C 0.882 176.947 176.094 -0.050 0.000 1.037 184 V CA -0.251 62.010 62.300 -0.066 0.000 0.900 184 V CB 0.966 32.761 31.823 -0.047 0.000 0.983 184 V HN 0.936 nan 8.190 nan 0.000 0.459 185 A N 3.809 126.590 122.820 -0.066 0.000 2.296 185 A HA 0.435 4.756 4.320 0.000 0.000 0.264 185 A C 1.594 179.143 177.584 -0.057 0.000 1.097 185 A CA 0.339 52.340 52.037 -0.060 0.000 0.811 185 A CB 0.310 19.261 19.000 -0.081 0.000 1.072 185 A HN 1.168 nan 8.150 nan 0.000 0.495 186 S N 0.307 115.975 115.700 -0.054 0.000 2.419 186 S HA -0.182 4.288 4.470 0.000 0.000 0.233 186 S C 1.089 175.656 174.600 -0.055 0.000 1.016 186 S CA 1.369 59.539 58.200 -0.050 0.000 0.974 186 S CB -0.590 62.579 63.200 -0.052 0.000 0.786 186 S HN 0.920 nan 8.310 nan 0.000 0.492 187 N N 1.330 119.991 118.700 -0.066 0.000 2.449 187 N HA 0.212 4.953 4.740 0.000 0.000 0.191 187 N C 1.259 176.727 175.510 -0.071 0.000 1.161 187 N CA 0.711 53.721 53.050 -0.067 0.000 0.863 187 N CB -0.599 37.843 38.487 -0.074 0.000 0.980 187 N HN 0.633 nan 8.380 nan 0.000 0.458 188 G N -0.371 108.385 108.800 -0.073 0.000 2.205 188 G HA2 -0.321 3.639 3.960 0.000 0.000 0.261 188 G HA3 -0.321 3.639 3.960 0.000 0.000 0.261 188 G C -0.246 174.584 174.900 -0.117 0.000 0.980 188 G CA 0.033 45.084 45.100 -0.083 0.000 0.632 188 G HN 0.505 nan 8.290 nan 0.000 0.533 189 N N 0.744 119.372 118.700 -0.120 0.000 2.458 189 N HA 0.332 5.072 4.740 0.000 0.000 0.258 189 N C 0.884 176.287 175.510 -0.178 0.000 1.219 189 N CA 0.130 53.091 53.050 -0.147 0.000 0.902 189 N CB 0.417 38.842 38.487 -0.104 0.000 1.076 189 N HN 0.404 nan 8.380 nan 0.000 0.455 190 L N 1.670 122.726 121.223 -0.279 0.000 2.410 190 L HA 0.222 4.562 4.340 0.000 0.000 0.273 190 L C -0.154 176.634 176.870 -0.136 0.000 1.144 190 L CA -0.365 54.303 54.840 -0.287 0.000 0.863 190 L CB 0.349 42.147 42.059 -0.434 0.000 1.140 190 L HN 0.100 nan 8.230 nan 0.000 0.463 191 V N 4.427 124.275 119.914 -0.111 0.000 2.409 191 V HA 0.323 4.443 4.120 0.000 0.000 0.290 191 V C -0.811 175.300 176.094 0.027 0.000 1.017 191 V CA -0.546 61.776 62.300 0.037 0.000 0.841 191 V CB 1.321 33.154 31.823 0.015 0.000 1.003 191 V HN 0.430 nan 8.190 nan 0.000 0.426 192 Y N 6.424 126.911 120.300 0.313 0.000 2.331 192 Y HA 0.463 5.013 4.550 0.000 0.000 0.338 192 Y C -2.062 174.013 175.900 0.293 0.000 0.976 192 Y CA -2.685 55.587 58.100 0.286 0.000 1.137 192 Y CB 2.427 41.076 38.460 0.316 0.000 1.172 192 Y HN 0.431 nan 8.280 nan 0.000 0.478 193 P HA 0.097 nan 4.420 nan 0.000 0.276 193 P C -0.869 176.636 177.300 0.343 0.000 1.235 193 P CA -0.002 63.320 63.100 0.369 0.000 0.772 193 P CB 1.356 33.244 31.700 0.313 0.000 0.871 194 V N 1.416 121.529 119.914 0.332 0.000 2.864 194 V HA 0.615 4.735 4.120 0.000 0.000 0.314 194 V C -0.345 175.878 176.094 0.215 0.000 1.073 194 V CA -1.126 61.322 62.300 0.248 0.000 0.956 194 V CB 1.770 33.748 31.823 0.258 0.000 1.023 194 V HN 0.580 nan 8.190 nan 0.000 0.435 195 Q N 1.870 121.765 119.800 0.157 0.000 2.271 195 Q HA 0.846 5.186 4.340 0.000 0.000 0.258 195 Q C -1.292 174.812 176.000 0.173 0.000 0.936 195 Q CA -0.789 55.110 55.803 0.160 0.000 0.909 195 Q CB 2.109 31.000 28.738 0.254 0.000 1.253 195 Q HN 0.636 nan 8.270 nan 0.000 0.440 196 V N 1.524 121.383 119.914 -0.093 0.000 2.876 196 V HA 0.595 4.715 4.120 0.000 0.000 0.312 196 V C -0.122 175.712 176.094 -0.432 0.000 1.085 196 V CA -0.735 61.414 62.300 -0.253 0.000 0.945 196 V CB 2.035 33.470 31.823 -0.647 0.000 1.017 196 V HN 1.026 nan 8.190 nan 0.000 0.428 197 T N 0.285 114.769 114.554 -0.116 0.000 2.912 197 T HA 0.695 5.045 4.350 0.000 0.000 0.288 197 T C -0.456 174.313 174.700 0.116 0.000 1.030 197 T CA -0.825 61.222 62.100 -0.088 0.000 1.020 197 T CB 1.997 70.737 68.868 -0.213 0.000 1.056 197 T HN 0.798 nan 8.240 nan 0.000 0.480 198 N N 0.424 119.242 118.700 0.197 0.000 2.813 198 N HA 0.412 5.152 4.740 0.000 0.000 0.320 198 N C 0.524 176.073 175.510 0.064 0.000 1.315 198 N CA -1.179 51.977 53.050 0.177 0.000 0.871 198 N CB 0.536 39.153 38.487 0.217 0.000 1.241 198 N HN 0.341 nan 8.380 nan 0.000 0.602 199 K N -0.086 120.350 120.400 0.059 0.000 2.432 199 K HA 0.068 4.388 4.320 0.000 0.000 0.196 199 K C 0.421 177.019 176.600 -0.003 0.000 1.038 199 K CA 0.611 56.918 56.287 0.033 0.000 0.986 199 K CB -0.121 32.413 32.500 0.056 0.000 0.782 199 K HN 0.592 nan 8.250 nan 0.000 0.485 200 K N 0.748 121.130 120.400 -0.030 0.000 2.444 200 K HA 0.065 4.385 4.320 0.000 0.000 0.193 200 K C -0.059 176.492 176.600 -0.082 0.000 1.024 200 K CA -0.015 56.229 56.287 -0.072 0.000 1.077 200 K CB 0.149 32.571 32.500 -0.131 0.000 0.833 200 K HN 0.024 nan 8.250 nan 0.000 0.517 201 K N 0.688 121.049 120.400 -0.064 0.000 3.281 201 K HA -0.219 4.102 4.320 0.000 0.000 0.295 201 K C -0.644 175.898 176.600 -0.096 0.000 1.233 201 K CA 0.695 56.928 56.287 -0.090 0.000 0.866 201 K CB -1.597 30.852 32.500 -0.084 0.000 1.265 201 K HN 0.372 nan 8.250 nan 0.000 0.482 202 Q N 0.508 120.260 119.800 -0.080 0.000 2.340 202 Q HA 0.402 4.743 4.340 0.000 0.000 0.249 202 Q C -0.019 176.060 176.000 0.132 0.000 0.957 202 Q CA -0.375 55.407 55.803 -0.035 0.000 0.882 202 Q CB 1.556 30.119 28.738 -0.292 0.000 1.235 202 Q HN 0.021 nan 8.270 nan 0.000 0.439 203 V N 3.472 123.500 119.914 0.189 0.000 2.581 203 V HA 0.643 4.763 4.120 0.000 0.000 0.303 203 V C -0.612 175.699 176.094 0.362 0.000 1.041 203 V CA -0.561 61.816 62.300 0.127 0.000 0.907 203 V CB 0.651 32.491 31.823 0.029 0.000 0.994 203 V HN 0.698 nan 8.190 nan 0.000 0.442 204 F N 0.814 120.860 119.950 0.161 0.000 2.686 204 F HA 0.813 5.340 4.527 0.000 0.000 0.311 204 F C -0.464 175.362 175.800 0.043 0.000 1.128 204 F CA -0.910 57.120 58.000 0.049 0.000 0.946 204 F CB 1.474 40.419 39.000 -0.091 0.000 1.336 204 F HN 0.242 nan 8.300 nan 0.000 0.457 205 S N 1.575 117.325 115.700 0.083 0.000 2.509 205 S HA 0.704 5.175 4.470 0.000 0.000 0.297 205 S C -0.797 173.826 174.600 0.038 0.000 1.118 205 S CA -0.932 57.327 58.200 0.097 0.000 1.074 205 S CB 1.497 64.841 63.200 0.240 0.000 1.038 205 S HN 0.471 nan 8.310 nan 0.000 0.498 206 K N 1.147 121.739 120.400 0.320 0.000 2.439 206 K HA 0.535 4.855 4.320 0.000 0.000 0.260 206 K C -1.155 175.852 176.600 0.677 0.000 1.032 206 K CA -0.835 55.768 56.287 0.526 0.000 0.882 206 K CB 1.212 34.040 32.500 0.547 0.000 1.420 206 K HN 0.370 nan 8.250 nan 0.000 0.455 207 I N 1.719 122.704 120.570 0.692 0.000 2.336 207 I HA 0.330 4.500 4.170 0.000 0.000 0.292 207 I C -0.479 175.941 176.117 0.505 0.000 0.991 207 I CA -0.521 61.086 61.300 0.512 0.000 1.227 207 I CB 0.356 38.573 38.000 0.361 0.000 1.366 207 I HN 0.473 nan 8.210 nan 0.000 0.466 208 F N 9.380 129.458 119.950 0.212 0.000 2.427 208 F HA 0.550 5.077 4.527 0.000 0.000 0.348 208 F C -0.943 175.090 175.800 0.389 0.000 1.125 208 F CA -0.616 57.367 58.000 -0.029 0.000 0.989 208 F CB 0.942 39.787 39.000 -0.258 0.000 1.165 208 F HN 0.443 nan 8.300 nan 0.000 0.442 209 Y N 2.466 122.718 120.300 -0.079 0.000 2.588 209 Y HA 0.728 5.278 4.550 0.000 0.000 0.343 209 Y C -1.453 174.102 175.900 -0.574 0.000 1.065 209 Y CA -1.463 56.555 58.100 -0.137 0.000 1.038 209 Y CB 1.473 39.870 38.460 -0.104 0.000 1.297 209 Y HN 0.395 nan 8.280 nan 0.000 0.467 210 S N 0.604 115.843 115.700 -0.769 0.000 2.538 210 S HA 0.400 4.870 4.470 0.000 0.000 0.288 210 S C -0.561 173.706 174.600 -0.556 0.000 1.108 210 S CA -0.644 56.869 58.200 -1.146 0.000 0.971 210 S CB 1.363 63.306 63.200 -2.095 0.000 1.041 210 S HN 0.858 nan 8.310 nan 0.000 0.483 211 E N 1.758 121.704 120.200 -0.424 0.000 2.481 211 E HA 0.093 4.444 4.350 0.000 0.000 0.198 211 E C -0.561 175.893 176.600 -0.244 0.000 1.027 211 E CA 0.109 56.370 56.400 -0.232 0.000 0.900 211 E CB 0.273 29.898 29.700 -0.125 0.000 0.993 211 E HN 0.713 nan 8.360 nan 0.000 0.482 212 D N 0.017 120.215 120.400 -0.337 0.000 2.908 212 D HA 0.017 4.657 4.640 0.000 0.000 0.361 212 D C -0.372 175.789 176.300 -0.232 0.000 1.416 212 D CA -0.365 53.490 54.000 -0.242 0.000 0.796 212 D CB -0.051 40.627 40.800 -0.205 0.000 1.185 212 D HN -0.162 nan 8.370 nan 0.000 0.451 213 E N -0.187 119.853 120.200 -0.266 0.000 2.637 213 E HA -0.196 4.154 4.350 0.000 0.000 0.265 213 E C 1.102 177.603 176.600 -0.165 0.000 1.073 213 E CA 1.020 57.308 56.400 -0.187 0.000 0.778 213 E CB -2.035 27.651 29.700 -0.024 0.000 1.362 213 E HN 0.905 nan 8.360 nan 0.000 0.413 214 G N -0.373 108.180 108.800 -0.412 0.000 2.175 214 G HA2 -0.358 3.602 3.960 0.000 0.000 0.244 214 G HA3 -0.358 3.602 3.960 0.000 0.000 0.244 214 G C 0.967 175.877 174.900 0.015 0.000 0.982 214 G CA 0.558 45.543 45.100 -0.191 0.000 0.641 214 G HN 0.218 nan 8.290 nan 0.000 0.527 215 K N 0.392 120.710 120.400 -0.135 0.000 2.103 215 K HA 0.076 4.396 4.320 0.000 0.000 0.204 215 K C 1.495 178.068 176.600 -0.045 0.000 1.052 215 K CA 1.775 58.066 56.287 0.007 0.000 0.945 215 K CB -0.229 32.273 32.500 0.004 0.000 0.722 215 K HN 0.852 nan 8.250 nan 0.000 0.443 216 T N -2.442 111.844 114.554 -0.447 0.000 2.906 216 T HA 0.577 4.927 4.350 0.000 0.000 0.295 216 T C -1.222 172.681 174.700 -1.328 0.000 1.061 216 T CA -0.943 60.645 62.100 -0.853 0.000 1.000 216 T CB 1.524 70.166 68.868 -0.378 0.000 1.103 216 T HN 0.091 nan 8.240 nan 0.000 0.486 217 W N 0.477 120.878 121.300 -1.498 0.000 2.950 217 W HA 0.727 5.387 4.660 0.000 0.000 0.340 217 W C -0.381 175.704 176.519 -0.722 0.000 1.139 217 W CA -0.806 55.870 57.345 -1.115 0.000 1.188 217 W CB 2.199 30.883 29.460 -1.294 0.000 1.426 217 W HN 0.713 nan 8.180 nan 0.000 0.531 218 K N 1.174 121.197 120.400 -0.629 0.000 2.443 218 K HA 0.679 4.999 4.320 0.000 0.000 0.251 218 K C -1.565 174.850 176.600 -0.308 0.000 0.972 218 K CA -1.018 55.029 56.287 -0.401 0.000 0.833 218 K CB 2.235 34.325 32.500 -0.684 0.000 1.317 218 K HN 0.176 nan 8.250 nan 0.000 0.441 219 F N 0.437 120.468 119.950 0.134 0.000 2.443 219 F HA 0.389 4.916 4.527 0.000 0.000 0.335 219 F C 1.109 177.127 175.800 0.362 0.000 1.104 219 F CA -0.375 57.815 58.000 0.316 0.000 1.013 219 F CB 1.725 40.897 39.000 0.285 0.000 1.136 219 F HN 0.610 nan 8.300 nan 0.000 0.470 220 G N 2.057 111.237 108.800 0.633 0.000 2.544 220 G HA2 0.132 4.093 3.960 0.000 0.000 0.242 220 G HA3 0.132 4.093 3.960 0.000 0.000 0.242 220 G C 0.488 175.627 174.900 0.398 0.000 1.247 220 G CA -0.469 44.927 45.100 0.493 0.000 0.840 220 G HN 0.775 nan 8.290 nan 0.000 0.578 221 K N 0.826 121.392 120.400 0.278 0.000 2.365 221 K HA 0.060 4.380 4.320 0.000 0.000 0.197 221 K C 1.614 178.275 176.600 0.102 0.000 1.042 221 K CA 0.422 56.811 56.287 0.171 0.000 0.987 221 K CB 0.312 32.884 32.500 0.120 0.000 0.779 221 K HN 0.488 nan 8.250 nan 0.000 0.484 222 G N 1.659 110.558 108.800 0.165 0.000 2.557 222 G HA2 0.413 4.374 3.960 0.000 0.000 0.292 222 G HA3 0.413 4.374 3.960 0.000 0.000 0.292 222 G C -0.525 174.137 174.900 -0.397 0.000 1.237 222 G CA -0.550 44.551 45.100 0.002 0.000 0.978 222 G HN 0.254 nan 8.290 nan 0.000 0.498 223 R N -1.993 117.887 120.500 -1.033 0.000 2.716 223 R HA 0.583 4.924 4.340 0.000 0.000 0.271 223 R C -0.131 175.141 176.300 -1.713 0.000 1.028 223 R CA -0.468 54.783 56.100 -1.413 0.000 0.883 223 R CB 0.654 30.540 30.300 -0.690 0.000 1.250 223 R HN 0.740 nan 8.270 nan 0.000 0.465 224 S N 0.892 115.616 115.700 -1.626 0.000 2.626 224 S HA 0.530 5.000 4.470 0.000 0.000 0.257 224 S C 0.732 174.980 174.600 -0.585 0.000 1.288 224 S CA -0.344 57.213 58.200 -1.072 0.000 0.980 224 S CB 0.607 63.479 63.200 -0.547 0.000 0.975 224 S HN 0.876 nan 8.310 nan 0.000 0.577 225 A N 0.206 122.883 122.820 -0.238 0.000 2.448 225 A HA 0.431 4.751 4.320 0.000 0.000 0.239 225 A C 0.040 177.534 177.584 -0.150 0.000 1.080 225 A CA -0.465 51.473 52.037 -0.166 0.000 0.779 225 A CB -0.703 18.345 19.000 0.080 0.000 1.026 225 A HN 0.663 nan 8.150 nan 0.000 0.499 226 F N 0.235 120.210 119.950 0.041 0.000 2.563 226 F HA 0.387 4.914 4.527 0.000 0.000 0.363 226 F C 1.703 177.567 175.800 0.106 0.000 1.123 226 F CA 1.587 59.641 58.000 0.089 0.000 1.307 226 F CB 0.592 39.622 39.000 0.050 0.000 1.115 226 F HN 0.920 nan 8.300 nan 0.000 0.592 227 G N 0.719 109.710 108.800 0.318 0.000 2.176 227 G HA2 -0.262 3.698 3.960 0.000 0.000 0.232 227 G HA3 -0.262 3.698 3.960 0.000 0.000 0.232 227 G C -0.393 174.624 174.900 0.195 0.000 0.986 227 G CA -0.369 44.863 45.100 0.221 0.000 0.643 227 G HN 0.738 nan 8.290 nan 0.000 0.522 228 C N 2.963 122.385 119.300 0.203 0.000 2.281 228 C HA 0.755 5.215 4.460 0.000 0.000 0.336 228 C C 1.122 176.228 174.990 0.193 0.000 1.217 228 C CA 0.076 59.215 59.018 0.201 0.000 1.730 228 C CB -0.297 27.578 27.740 0.225 0.000 2.338 228 C HN 0.862 nan 8.230 nan 0.000 0.521 229 S N 1.285 117.099 115.700 0.190 0.000 2.798 229 S HA 0.587 5.057 4.470 0.000 0.000 0.312 229 S C -0.319 174.394 174.600 0.190 0.000 1.122 229 S CA -0.619 57.701 58.200 0.201 0.000 0.949 229 S CB 0.406 63.734 63.200 0.214 0.000 1.235 229 S HN 0.737 nan 8.310 nan 0.000 0.552 230 E N 1.234 121.544 120.200 0.183 0.000 2.149 230 E HA -0.130 4.220 4.350 0.000 0.000 0.191 230 E C -2.258 174.429 176.600 0.145 0.000 1.384 230 E CA 0.370 56.847 56.400 0.128 0.000 0.698 230 E CB -1.430 28.307 29.700 0.061 0.000 1.086 230 E HN 0.509 nan 8.360 nan 0.000 0.338 231 P HA 0.108 nan 4.420 nan 0.000 0.275 231 P C -0.435 176.999 177.300 0.222 0.000 1.227 231 P CA -0.012 63.227 63.100 0.231 0.000 0.781 231 P CB 1.597 33.475 31.700 0.297 0.000 0.906 232 V N 2.368 122.424 119.914 0.238 0.000 2.656 232 V HA 0.772 4.892 4.120 0.000 0.000 0.307 232 V C -0.867 175.448 176.094 0.368 0.000 1.051 232 V CA -0.719 61.749 62.300 0.279 0.000 0.893 232 V CB 1.589 33.574 31.823 0.270 0.000 0.999 232 V HN 0.833 nan 8.190 nan 0.000 0.426 233 A N 6.162 129.180 122.820 0.330 0.000 2.454 233 A HA 0.998 5.318 4.320 0.000 0.000 0.302 233 A C -1.281 176.417 177.584 0.191 0.000 1.079 233 A CA -0.593 51.622 52.037 0.297 0.000 0.731 233 A CB 1.816 20.931 19.000 0.193 0.000 1.299 233 A HN 1.629 nan 8.150 nan 0.000 0.413 234 L N -1.706 119.581 121.223 0.107 0.000 2.322 234 L HA 0.898 5.238 4.340 0.000 0.000 0.252 234 L C -0.487 176.413 176.870 0.049 0.000 1.055 234 L CA -0.676 54.163 54.840 -0.001 0.000 0.849 234 L CB 1.507 43.437 42.059 -0.215 0.000 1.446 234 L HN 0.712 nan 8.230 nan 0.000 0.416 235 E N 0.489 120.726 120.200 0.061 0.000 2.158 235 E HA 0.355 4.705 4.350 0.000 0.000 0.271 235 E C -2.103 174.601 176.600 0.173 0.000 0.911 235 E CA -0.668 55.782 56.400 0.082 0.000 0.767 235 E CB 1.473 31.188 29.700 0.026 0.000 1.120 235 E HN 0.675 nan 8.360 nan 0.000 0.405 236 W N 5.719 126.997 121.300 -0.037 0.000 2.756 236 W HA 0.216 4.876 4.660 0.000 0.000 0.333 236 W C -0.889 175.617 176.519 -0.022 0.000 1.025 236 W CA -0.505 56.824 57.345 -0.026 0.000 1.246 236 W CB 0.980 30.431 29.460 -0.014 0.000 1.358 236 W HN 0.807 nan 8.180 nan 0.000 0.444 237 E N 3.329 123.301 120.200 -0.380 0.000 2.360 237 E HA -0.228 4.122 4.350 0.000 0.000 0.238 237 E C 1.018 177.557 176.600 -0.103 0.000 1.186 237 E CA 1.131 57.355 56.400 -0.294 0.000 0.719 237 E CB -1.279 28.217 29.700 -0.340 0.000 1.236 237 E HN 0.995 nan 8.360 nan 0.000 0.386 238 G N -0.117 108.635 108.800 -0.079 0.000 2.179 238 G HA2 -0.357 3.603 3.960 0.000 0.000 0.260 238 G HA3 -0.357 3.603 3.960 0.000 0.000 0.260 238 G C 0.086 174.970 174.900 -0.025 0.000 0.977 238 G CA 0.909 45.978 45.100 -0.051 0.000 0.641 238 G HN 0.294 nan 8.290 nan 0.000 0.533 239 K N -0.296 120.113 120.400 0.014 0.000 2.318 239 K HA 0.704 5.024 4.320 0.000 0.000 0.249 239 K C 0.094 176.715 176.600 0.034 0.000 0.942 239 K CA -1.017 55.281 56.287 0.018 0.000 0.808 239 K CB 2.077 34.606 32.500 0.047 0.000 1.189 239 K HN 0.100 nan 8.250 nan 0.000 0.428 240 L N 3.199 124.409 121.223 -0.022 0.000 2.349 240 L HA 0.369 4.709 4.340 0.000 0.000 0.275 240 L C -0.132 176.744 176.870 0.009 0.000 1.115 240 L CA -0.376 54.454 54.840 -0.018 0.000 0.820 240 L CB 0.320 42.322 42.059 -0.094 0.000 1.135 240 L HN 0.415 nan 8.230 nan 0.000 0.445 241 I N 4.624 125.250 120.570 0.094 0.000 2.382 241 I HA 0.326 4.496 4.170 0.000 0.000 0.286 241 I C -0.603 175.663 176.117 0.249 0.000 1.002 241 I CA -0.388 61.012 61.300 0.167 0.000 1.135 241 I CB 1.649 39.798 38.000 0.247 0.000 1.288 241 I HN 0.424 nan 8.210 nan 0.000 0.448 242 I N 6.402 127.071 120.570 0.165 0.000 2.354 242 I HA 0.272 4.443 4.170 0.000 0.000 0.286 242 I C 0.025 176.282 176.117 0.233 0.000 1.007 242 I CA -0.211 61.207 61.300 0.196 0.000 1.167 242 I CB 0.988 39.019 38.000 0.052 0.000 1.320 242 I HN 0.458 nan 8.210 nan 0.000 0.458 243 N N 5.179 123.976 118.700 0.161 0.000 2.444 243 N HA 0.362 5.103 4.740 0.000 0.000 0.262 243 N C -0.713 174.858 175.510 0.101 0.000 0.974 243 N CA -0.236 52.791 53.050 -0.039 0.000 0.933 243 N CB 1.328 39.483 38.487 -0.553 0.000 1.137 243 N HN 0.687 nan 8.380 nan 0.000 0.498 244 T N 0.327 114.970 114.554 0.149 0.000 2.918 244 T HA 0.460 4.810 4.350 0.000 0.000 0.286 244 T C 0.167 174.963 174.700 0.161 0.000 1.026 244 T CA -0.971 61.250 62.100 0.201 0.000 1.031 244 T CB 1.773 70.817 68.868 0.294 0.000 1.046 244 T HN 0.479 nan 8.240 nan 0.000 0.479 245 R N 1.497 122.097 120.500 0.167 0.000 2.308 245 R HA 0.565 4.905 4.340 0.000 0.000 0.305 245 R C -1.423 174.964 176.300 0.145 0.000 1.053 245 R CA -0.564 55.630 56.100 0.156 0.000 0.957 245 R CB 0.524 30.909 30.300 0.141 0.000 1.022 245 R HN 0.580 nan 8.270 nan 0.000 0.461 246 V N 4.815 124.799 119.914 0.117 0.000 2.380 246 V HA 0.136 4.256 4.120 0.000 0.000 0.286 246 V C -0.673 175.455 176.094 0.057 0.000 1.015 246 V CA -1.024 61.340 62.300 0.105 0.000 0.834 246 V CB 1.371 33.255 31.823 0.103 0.000 1.009 246 V HN 0.819 nan 8.190 nan 0.000 0.428 247 D N 3.465 123.884 120.400 0.031 0.000 2.488 247 D HA 0.160 4.800 4.640 0.000 0.000 0.238 247 D C 0.567 176.818 176.300 -0.081 0.000 1.138 247 D CA 0.813 54.709 54.000 -0.174 0.000 0.873 247 D CB 0.274 40.958 40.800 -0.192 0.000 1.183 247 D HN 0.682 nan 8.370 nan 0.000 0.458 248 Y N -0.701 119.607 120.300 0.014 0.000 4.798 248 Y HA -0.351 4.199 4.550 0.000 0.000 0.237 248 Y C 0.865 176.773 175.900 0.014 0.000 1.017 248 Y CA 0.775 58.876 58.100 0.001 0.000 2.010 248 Y CB -1.205 37.255 38.460 -0.001 0.000 1.582 248 Y HN 0.356 nan 8.280 nan 0.000 0.621 249 R N -0.552 120.006 120.500 0.096 0.000 2.752 249 R HA 0.564 4.904 4.340 0.000 0.000 0.271 249 R C -0.493 175.824 176.300 0.028 0.000 1.026 249 R CA -1.409 54.733 56.100 0.069 0.000 0.901 249 R CB 1.336 31.684 30.300 0.079 0.000 1.243 249 R HN 0.005 nan 8.270 nan 0.000 0.463 250 R N 1.338 121.837 120.500 -0.001 0.000 2.643 250 R HA 0.152 4.493 4.340 0.000 0.000 0.270 250 R C 0.034 176.312 176.300 -0.038 0.000 1.061 250 R CA -0.125 55.950 56.100 -0.042 0.000 1.107 250 R CB 0.415 30.657 30.300 -0.096 0.000 0.999 250 R HN 0.244 nan 8.270 nan 0.000 0.460 251 R N 2.119 122.594 120.500 -0.042 0.000 2.489 251 R HA 0.085 4.425 4.340 0.000 0.000 0.287 251 R C -0.148 176.106 176.300 -0.076 0.000 1.053 251 R CA 0.052 56.142 56.100 -0.018 0.000 1.036 251 R CB 0.266 30.570 30.300 0.007 0.000 0.966 251 R HN 0.331 nan 8.270 nan 0.000 0.432 252 L N 3.168 124.367 121.223 -0.039 0.000 2.325 252 L HA 0.468 4.808 4.340 0.000 0.000 0.279 252 L C -0.372 176.403 176.870 -0.159 0.000 1.054 252 L CA -0.901 53.852 54.840 -0.146 0.000 0.804 252 L CB 1.683 43.703 42.059 -0.065 0.000 1.200 252 L HN 0.305 nan 8.230 nan 0.000 0.436 253 V N 2.622 122.334 119.914 -0.338 0.000 2.656 253 V HA 0.480 4.601 4.120 0.000 0.000 0.307 253 V C -1.043 174.831 176.094 -0.366 0.000 1.051 253 V CA -0.714 61.457 62.300 -0.216 0.000 0.893 253 V CB 1.815 33.532 31.823 -0.178 0.000 0.999 253 V HN 0.439 nan 8.190 nan 0.000 0.426 254 Y N 1.239 121.576 120.300 0.061 0.000 2.570 254 Y HA 0.656 5.206 4.550 0.000 0.000 0.345 254 Y C 0.191 176.069 175.900 -0.037 0.000 1.014 254 Y CA -0.954 57.182 58.100 0.060 0.000 1.063 254 Y CB 1.949 40.538 38.460 0.215 0.000 1.272 254 Y HN 0.555 nan 8.280 nan 0.000 0.477 255 E N 0.590 120.858 120.200 0.113 0.000 2.222 255 E HA 0.594 4.944 4.350 0.000 0.000 0.267 255 E C -1.340 175.212 176.600 -0.080 0.000 0.884 255 E CA -0.860 55.544 56.400 0.008 0.000 0.764 255 E CB 2.296 32.015 29.700 0.032 0.000 1.169 255 E HN 0.399 nan 8.360 nan 0.000 0.413 256 S N 0.650 116.249 115.700 -0.168 0.000 2.575 256 S HA 0.221 4.691 4.470 0.000 0.000 0.278 256 S C 0.021 174.545 174.600 -0.127 0.000 1.139 256 S CA -0.535 57.541 58.200 -0.208 0.000 0.954 256 S CB 1.142 64.073 63.200 -0.449 0.000 1.054 256 S HN 0.505 nan 8.310 nan 0.000 0.483 257 S N 1.968 117.621 115.700 -0.079 0.000 2.540 257 S HA 0.185 4.655 4.470 0.000 0.000 0.218 257 S C -0.003 174.552 174.600 -0.074 0.000 0.977 257 S CA 0.128 58.291 58.200 -0.062 0.000 0.918 257 S CB -0.210 62.970 63.200 -0.033 0.000 0.806 257 S HN 0.755 nan 8.310 nan 0.000 0.496 258 D N 0.478 120.827 120.400 -0.084 0.000 2.895 258 D HA 0.270 4.910 4.640 0.000 0.000 0.350 258 D C 0.392 176.615 176.300 -0.129 0.000 1.389 258 D CA -0.560 53.391 54.000 -0.082 0.000 0.812 258 D CB -0.242 40.542 40.800 -0.025 0.000 1.164 258 D HN 0.055 nan 8.370 nan 0.000 0.455 259 M N 0.793 120.266 119.600 -0.213 0.000 2.302 259 M HA -0.162 4.318 4.480 0.000 0.000 0.200 259 M C 1.172 177.402 176.300 -0.116 0.000 0.366 259 M CA 1.160 56.260 55.300 -0.333 0.000 0.440 259 M CB -2.121 29.974 32.600 -0.842 0.000 1.475 259 M HN 0.811 nan 8.290 nan 0.000 0.905 260 G N -0.854 107.919 108.800 -0.045 0.000 2.157 260 G HA2 -0.321 3.639 3.960 0.000 0.000 0.248 260 G HA3 -0.321 3.639 3.960 0.000 0.000 0.248 260 G C 0.726 175.855 174.900 0.381 0.000 0.979 260 G CA 0.546 45.766 45.100 0.200 0.000 0.650 260 G HN 0.521 nan 8.290 nan 0.000 0.529 261 N N 0.422 119.247 118.700 0.208 0.000 2.188 261 N HA 0.025 4.765 4.740 0.000 0.000 0.184 261 N C 1.334 176.985 175.510 0.235 0.000 1.018 261 N CA 1.828 55.004 53.050 0.209 0.000 0.858 261 N CB -0.056 38.508 38.487 0.129 0.000 0.989 261 N HN 0.878 nan 8.380 nan 0.000 0.426 262 T N -2.714 111.971 114.554 0.217 0.000 2.876 262 T HA 0.548 4.898 4.350 0.000 0.000 0.289 262 T C -1.259 173.610 174.700 0.283 0.000 1.014 262 T CA -0.779 61.467 62.100 0.244 0.000 0.986 262 T CB 1.484 70.429 68.868 0.129 0.000 1.021 262 T HN -0.001 nan 8.240 nan 0.000 0.458 263 W N 2.087 123.401 121.300 0.023 0.000 2.683 263 W HA 0.709 5.369 4.660 0.000 0.000 0.329 263 W C -1.220 175.372 176.519 0.123 0.000 1.037 263 W CA -1.101 56.273 57.345 0.048 0.000 1.232 263 W CB 1.896 31.296 29.460 -0.100 0.000 1.390 263 W HN 0.625 nan 8.180 nan 0.000 0.465 264 L N 3.093 124.523 121.223 0.345 0.000 2.356 264 L HA 0.415 4.755 4.340 0.000 0.000 0.277 264 L C 0.167 177.192 176.870 0.258 0.000 0.996 264 L CA -1.027 53.967 54.840 0.257 0.000 0.822 264 L CB 1.496 43.632 42.059 0.129 0.000 1.256 264 L HN 0.468 nan 8.230 nan 0.000 0.413 265 E N 3.249 123.555 120.200 0.177 0.000 2.414 265 E HA 0.245 4.595 4.350 0.000 0.000 0.263 265 E C -0.230 176.287 176.600 -0.138 0.000 1.000 265 E CA 0.034 56.355 56.400 -0.131 0.000 0.914 265 E CB 1.013 30.593 29.700 -0.201 0.000 0.948 265 E HN 0.771 nan 8.360 nan 0.000 0.444 266 A N 5.123 127.824 122.820 -0.198 0.000 3.077 266 A HA 0.108 4.428 4.320 0.000 0.000 0.255 266 A C 1.191 178.667 177.584 -0.180 0.000 1.728 266 A CA -0.081 51.871 52.037 -0.143 0.000 1.383 266 A CB -0.823 18.106 19.000 -0.118 0.000 1.097 266 A HN 0.592 nan 8.150 nan 0.000 0.634 267 V N -1.625 118.152 119.914 -0.228 0.000 2.759 267 V HA -0.052 4.068 4.120 0.000 0.000 0.256 267 V C 1.740 177.747 176.094 -0.145 0.000 1.080 267 V CA 2.093 64.192 62.300 -0.335 0.000 1.101 267 V CB -0.922 30.395 31.823 -0.845 0.000 0.698 267 V HN 0.520 nan 8.190 nan 0.000 0.477 268 G N -0.039 108.713 108.800 -0.079 0.000 2.985 268 G HA2 0.223 4.183 3.960 0.000 0.000 0.209 268 G HA3 0.223 4.183 3.960 0.000 0.000 0.209 268 G C 1.084 175.982 174.900 -0.004 0.000 1.165 268 G CA 1.102 46.219 45.100 0.029 0.000 0.776 268 G HN 0.704 nan 8.290 nan 0.000 0.541 269 T N -2.669 111.861 114.554 -0.041 0.000 3.451 269 T HA 0.213 4.563 4.350 0.000 0.000 0.201 269 T C 1.725 176.337 174.700 -0.146 0.000 0.965 269 T CA -0.106 61.933 62.100 -0.102 0.000 1.088 269 T CB 0.074 68.862 68.868 -0.133 0.000 1.251 269 T HN -0.016 nan 8.240 nan 0.000 0.325 270 L N 0.951 122.047 121.223 -0.212 0.000 2.749 270 L HA 0.446 4.786 4.340 0.000 0.000 0.242 270 L C 1.097 177.723 176.870 -0.407 0.000 1.103 270 L CA -0.208 54.412 54.840 -0.368 0.000 0.906 270 L CB 0.577 42.480 42.059 -0.261 0.000 1.228 270 L HN 0.273 nan 8.230 nan 0.000 0.517 271 S N 0.740 116.254 115.700 -0.309 0.000 2.549 271 S HA 0.167 4.637 4.470 0.000 0.000 0.283 271 S C 0.947 175.286 174.600 -0.435 0.000 1.320 271 S CA 0.030 58.024 58.200 -0.343 0.000 1.058 271 S CB 0.117 63.116 63.200 -0.335 0.000 0.882 271 S HN 0.423 nan 8.310 nan 0.000 0.498 272 R N 1.342 121.586 120.500 -0.427 0.000 3.954 272 R HA -0.168 4.172 4.340 0.000 0.000 0.422 272 R C 0.982 176.992 176.300 -0.483 0.000 1.091 272 R CA 0.898 56.706 56.100 -0.486 0.000 1.168 272 R CB -2.703 27.134 30.300 -0.772 0.000 1.752 272 R HN 0.483 nan 8.270 nan 0.000 0.547 273 V N -0.191 119.382 119.914 -0.567 0.000 2.270 273 V HA -0.152 3.968 4.120 0.000 0.000 0.245 273 V C 1.252 176.944 176.094 -0.670 0.000 1.043 273 V CA 1.716 63.572 62.300 -0.740 0.000 1.014 273 V CB -0.174 30.884 31.823 -1.274 0.000 0.645 273 V HN 0.257 nan 8.190 nan 0.000 0.447 274 W N 0.717 121.771 121.300 -0.410 0.000 2.335 274 W HA 0.612 5.272 4.660 0.000 0.000 0.307 274 W C 0.438 176.776 176.519 -0.301 0.000 1.117 274 W CA -0.692 56.409 57.345 -0.406 0.000 1.228 274 W CB 0.535 29.697 29.460 -0.497 0.000 1.240 274 W HN 0.149 nan 8.180 nan 0.000 0.468 275 G N 4.255 113.047 108.800 -0.014 0.000 2.400 275 G HA2 0.365 4.326 3.960 0.000 0.000 0.301 275 G HA3 0.365 4.326 3.960 0.000 0.000 0.301 275 G C -1.579 173.301 174.900 -0.033 0.000 1.154 275 G CA -1.125 43.961 45.100 -0.023 0.000 0.852 275 G HN 0.167 nan 8.290 nan 0.000 0.511 276 P HA 0.035 nan 4.420 nan 0.000 0.236 276 P C 0.330 177.718 177.300 0.145 0.000 1.177 276 P CA 0.511 63.664 63.100 0.089 0.000 0.773 276 P CB 0.410 32.156 31.700 0.076 0.000 0.878 277 S N -3.400 112.368 115.700 0.114 0.000 2.611 277 S HA 0.423 4.893 4.470 0.000 0.000 0.268 277 S C -2.694 171.980 174.600 0.123 0.000 1.156 277 S CA -1.300 56.986 58.200 0.143 0.000 0.817 277 S CB 1.357 64.613 63.200 0.093 0.000 1.122 277 S HN -0.349 nan 8.310 nan 0.000 0.466 278 P HA -0.088 nan 4.420 nan 0.000 0.217 278 P C 0.561 177.873 177.300 0.020 0.000 1.151 278 P CA 1.545 64.673 63.100 0.046 0.000 0.849 278 P CB 0.007 31.662 31.700 -0.073 0.000 0.787 279 K N -1.691 118.721 120.400 0.020 0.000 2.372 279 K HA 0.229 4.549 4.320 0.000 0.000 0.200 279 K C 0.193 176.810 176.600 0.028 0.000 1.022 279 K CA 0.074 56.370 56.287 0.015 0.000 1.125 279 K CB 0.082 32.587 32.500 0.008 0.000 0.855 279 K HN -0.120 nan 8.250 nan 0.000 0.524 280 S N 2.745 118.468 115.700 0.039 0.000 3.631 280 S HA -0.129 4.341 4.470 0.000 0.000 0.366 280 S C -0.035 174.600 174.600 0.059 0.000 0.993 280 S CA 1.149 59.373 58.200 0.039 0.000 1.167 280 S CB -1.327 61.886 63.200 0.021 0.000 0.909 280 S HN 0.704 nan 8.310 nan 0.000 0.478 281 N N -0.716 118.029 118.700 0.076 0.000 2.475 281 N HA 0.162 4.902 4.740 0.000 0.000 0.272 281 N C -0.476 175.162 175.510 0.214 0.000 1.482 281 N CA -0.522 52.611 53.050 0.138 0.000 0.863 281 N CB 0.449 38.986 38.487 0.084 0.000 1.400 281 N HN 0.311 nan 8.380 nan 0.000 0.489 282 Q N -0.186 119.663 119.800 0.082 0.000 2.605 282 Q HA 0.585 4.925 4.340 0.000 0.000 0.296 282 Q C -2.907 172.793 176.000 -0.500 0.000 1.056 282 Q CA -1.649 54.100 55.803 -0.091 0.000 0.778 282 Q CB 1.581 30.270 28.738 -0.083 0.000 1.497 282 Q HN 0.035 nan 8.270 nan 0.000 0.443 283 P HA 0.038 nan 4.420 nan 0.000 0.268 283 P C -0.097 177.018 177.300 -0.309 0.000 1.208 283 P CA 0.385 63.018 63.100 -0.779 0.000 0.777 283 P CB 0.414 31.449 31.700 -1.110 0.000 0.875 284 G N 0.503 109.221 108.800 -0.137 0.000 2.582 284 G HA2 0.503 4.463 3.960 0.000 0.000 0.232 284 G HA3 0.503 4.463 3.960 0.000 0.000 0.232 284 G C -0.590 174.369 174.900 0.099 0.000 1.458 284 G CA -0.228 44.926 45.100 0.090 0.000 1.062 284 G HN 0.564 nan 8.290 nan 0.000 0.566 285 S N -2.232 113.519 115.700 0.085 0.000 2.588 285 S HA 0.374 4.845 4.470 0.000 0.000 0.269 285 S C -0.970 173.511 174.600 -0.199 0.000 1.157 285 S CA -0.539 57.606 58.200 -0.093 0.000 0.824 285 S CB 1.727 64.682 63.200 -0.408 0.000 1.126 285 S HN 0.713 nan 8.310 nan 0.000 0.464 286 Q N 1.537 121.028 119.800 -0.514 0.000 2.392 286 Q HA 0.434 4.774 4.340 0.000 0.000 0.262 286 Q C -1.120 174.697 176.000 -0.305 0.000 1.003 286 Q CA 0.544 56.067 55.803 -0.466 0.000 0.888 286 Q CB 0.902 29.159 28.738 -0.803 0.000 1.260 286 Q HN 0.622 nan 8.270 nan 0.000 0.435 287 S N 1.666 117.270 115.700 -0.160 0.000 2.548 287 S HA 0.255 4.725 4.470 0.000 0.000 0.276 287 S C -1.094 173.476 174.600 -0.051 0.000 1.129 287 S CA -0.578 57.516 58.200 -0.177 0.000 0.931 287 S CB 1.791 64.906 63.200 -0.141 0.000 1.068 287 S HN 0.630 nan 8.310 nan 0.000 0.480 288 S N 2.036 117.688 115.700 -0.079 0.000 2.528 288 S HA 0.654 5.125 4.470 0.000 0.000 0.277 288 S C -1.219 173.506 174.600 0.209 0.000 1.297 288 S CA -0.148 58.089 58.200 0.063 0.000 1.052 288 S CB -0.074 63.156 63.200 0.050 0.000 0.917 288 S HN 0.507 nan 8.310 nan 0.000 0.492 289 F N 4.634 124.651 119.950 0.112 0.000 2.941 289 F HA 0.438 4.965 4.527 0.000 0.000 0.359 289 F C -0.388 175.509 175.800 0.162 0.000 1.231 289 F CA -0.403 57.712 58.000 0.192 0.000 1.089 289 F CB 1.252 40.404 39.000 0.254 0.000 1.407 289 F HN 0.647 nan 8.300 nan 0.000 0.538 290 T N 1.984 116.513 114.554 -0.042 0.000 2.906 290 T HA 0.918 5.269 4.350 0.000 0.000 0.295 290 T C -0.857 173.791 174.700 -0.088 0.000 1.075 290 T CA -0.860 61.206 62.100 -0.057 0.000 1.005 290 T CB 1.850 70.765 68.868 0.078 0.000 1.136 290 T HN 0.850 nan 8.240 nan 0.000 0.498 291 A N 1.569 124.381 122.820 -0.014 0.000 2.304 291 A HA 0.866 5.186 4.320 0.000 0.000 0.323 291 A C 0.100 177.763 177.584 0.131 0.000 1.195 291 A CA -0.635 51.463 52.037 0.102 0.000 0.826 291 A CB 0.475 19.590 19.000 0.190 0.000 1.184 291 A HN 1.854 nan 8.150 nan 0.000 0.496 292 V N -0.696 119.309 119.914 0.151 0.000 3.206 292 V HA 0.854 4.974 4.120 0.000 0.000 0.305 292 V C -0.447 175.725 176.094 0.131 0.000 1.257 292 V CA -0.643 61.746 62.300 0.148 0.000 1.057 292 V CB 1.562 33.464 31.823 0.131 0.000 1.075 292 V HN 0.677 nan 8.190 nan 0.000 0.443 293 T N 2.990 117.633 114.554 0.148 0.000 2.791 293 T HA 0.720 5.070 4.350 0.000 0.000 0.288 293 T C -0.484 174.295 174.700 0.131 0.000 0.999 293 T CA 0.036 62.210 62.100 0.123 0.000 0.952 293 T CB 0.475 69.412 68.868 0.115 0.000 0.938 293 T HN 0.620 nan 8.240 nan 0.000 0.444 294 I N 2.853 123.444 120.570 0.036 0.000 2.418 294 I HA 0.305 4.475 4.170 0.000 0.000 0.287 294 I C 0.234 176.373 176.117 0.037 0.000 1.008 294 I CA -0.740 60.553 61.300 -0.012 0.000 1.104 294 I CB 1.442 39.312 38.000 -0.216 0.000 1.264 294 I HN 0.569 nan 8.210 nan 0.000 0.438 295 E N 4.754 124.997 120.200 0.072 0.000 2.360 295 E HA -0.269 4.081 4.350 0.000 0.000 0.238 295 E C 1.041 177.670 176.600 0.050 0.000 1.186 295 E CA 1.016 57.446 56.400 0.051 0.000 0.719 295 E CB -1.349 28.363 29.700 0.020 0.000 1.236 295 E HN 1.233 nan 8.360 nan 0.000 0.386 296 G N -0.775 108.062 108.800 0.062 0.000 2.179 296 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 296 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 296 G C 0.283 175.219 174.900 0.060 0.000 0.977 296 G CA 0.620 45.752 45.100 0.054 0.000 0.641 296 G HN 0.285 nan 8.290 nan 0.000 0.533 297 M N 0.099 119.744 119.600 0.075 0.000 2.227 297 M HA 0.549 5.029 4.480 0.000 0.000 0.335 297 M C 0.230 176.606 176.300 0.127 0.000 1.053 297 M CA -0.978 54.385 55.300 0.106 0.000 0.973 297 M CB 1.925 34.604 32.600 0.133 0.000 1.623 297 M HN 0.047 nan 8.290 nan 0.000 0.434 298 R N 2.710 123.288 120.500 0.131 0.000 2.347 298 R HA 0.535 4.876 4.340 0.000 0.000 0.304 298 R C -1.050 175.492 176.300 0.403 0.000 1.072 298 R CA -0.155 56.048 56.100 0.172 0.000 0.980 298 R CB 0.323 30.601 30.300 -0.036 0.000 0.986 298 R HN 0.631 nan 8.270 nan 0.000 0.448 299 V N 0.871 121.030 119.914 0.409 0.000 3.206 299 V HA 0.639 4.760 4.120 0.000 0.000 0.305 299 V C -0.573 175.687 176.094 0.277 0.000 1.257 299 V CA -1.230 61.306 62.300 0.393 0.000 1.057 299 V CB 2.398 34.380 31.823 0.266 0.000 1.075 299 V HN 0.638 nan 8.190 nan 0.000 0.443 300 M N 2.051 121.732 119.600 0.135 0.000 2.456 300 M HA 0.668 5.148 4.480 0.000 0.000 0.324 300 M C -1.268 175.148 176.300 0.193 0.000 1.124 300 M CA -0.415 54.925 55.300 0.066 0.000 0.959 300 M CB 2.093 34.631 32.600 -0.103 0.000 1.692 300 M HN 0.538 nan 8.290 nan 0.000 0.444 301 L N 2.754 124.089 121.223 0.186 0.000 2.322 301 L HA 0.669 5.010 4.340 0.000 0.000 0.281 301 L C -1.310 175.797 176.870 0.394 0.000 1.014 301 L CA -0.564 54.432 54.840 0.261 0.000 0.815 301 L CB 1.617 43.773 42.059 0.161 0.000 1.247 301 L HN 0.585 nan 8.230 nan 0.000 0.421 302 F N 2.214 122.310 119.950 0.242 0.000 2.561 302 F HA 0.619 5.146 4.527 0.000 0.000 0.313 302 F C -0.297 175.560 175.800 0.095 0.000 1.126 302 F CA -0.367 57.713 58.000 0.135 0.000 0.918 302 F CB 1.993 40.907 39.000 -0.144 0.000 1.199 302 F HN 0.459 nan 8.300 nan 0.000 0.444 303 T N 2.946 117.030 114.554 -0.782 0.000 2.856 303 T HA 0.545 4.895 4.350 0.000 0.000 0.283 303 T C -1.402 172.769 174.700 -0.880 0.000 1.008 303 T CA -0.561 61.184 62.100 -0.592 0.000 0.997 303 T CB 1.690 70.400 68.868 -0.265 0.000 0.992 303 T HN 0.834 nan 8.240 nan 0.000 0.454 304 H N 1.823 120.577 119.070 -0.527 0.000 3.112 304 H HA 0.377 4.934 4.556 0.000 0.000 0.347 304 H C -3.203 172.077 175.328 -0.081 0.000 1.188 304 H CA -1.439 54.425 56.048 -0.306 0.000 1.240 304 H CB 2.676 32.262 29.762 -0.292 0.000 1.920 304 H HN 0.472 nan 8.280 nan 0.000 0.535 305 P HA 0.071 nan 4.420 nan 0.000 0.271 305 P C 0.924 178.366 177.300 0.237 0.000 1.218 305 P CA -0.207 62.915 63.100 0.037 0.000 0.780 305 P CB 1.526 33.200 31.700 -0.042 0.000 0.901 306 L N 0.851 122.138 121.223 0.107 0.000 2.240 306 L HA -0.029 4.311 4.340 0.000 0.000 0.211 306 L C 0.854 177.852 176.870 0.213 0.000 1.106 306 L CA 0.719 55.657 54.840 0.164 0.000 0.793 306 L CB -0.804 41.254 42.059 -0.002 0.000 0.927 306 L HN 0.480 nan 8.230 nan 0.000 0.446 307 N N -0.583 118.185 118.700 0.112 0.000 2.746 307 N HA -0.248 4.492 4.740 0.000 0.000 0.250 307 N C 0.484 176.161 175.510 0.279 0.000 1.055 307 N CA 0.342 53.481 53.050 0.149 0.000 0.699 307 N CB -1.511 37.052 38.487 0.128 0.000 0.919 307 N HN 0.309 nan 8.380 nan 0.000 0.548 308 F N 0.037 120.014 119.950 0.045 0.000 2.234 308 F HA -0.148 4.379 4.527 0.000 0.000 0.299 308 F C 2.057 177.873 175.800 0.026 0.000 1.087 308 F CA 0.781 58.802 58.000 0.036 0.000 1.340 308 F CB 0.073 39.093 39.000 0.033 0.000 1.031 308 F HN 0.214 nan 8.300 nan 0.000 0.500 309 K N 0.355 120.890 120.400 0.224 0.000 2.148 309 K HA 0.101 4.421 4.320 0.000 0.000 0.204 309 K C 1.041 177.694 176.600 0.088 0.000 1.050 309 K CA 0.605 56.968 56.287 0.127 0.000 0.942 309 K CB -0.387 32.169 32.500 0.093 0.000 0.724 309 K HN 0.365 nan 8.250 nan 0.000 0.446 310 G N 0.788 109.634 108.800 0.077 0.000 2.710 310 G HA2 -0.251 3.709 3.960 0.000 0.000 0.668 310 G HA3 -0.251 3.709 3.960 0.000 0.000 0.668 310 G C -0.609 174.284 174.900 -0.012 0.000 1.320 310 G CA -0.348 44.769 45.100 0.027 0.000 0.860 310 G HN 0.306 nan 8.290 nan 0.000 0.538 311 R N -2.202 118.235 120.500 -0.105 0.000 3.794 311 R HA -0.228 4.112 4.340 0.000 0.000 0.485 311 R C 1.004 177.129 176.300 -0.291 0.000 0.241 311 R CA 2.010 57.965 56.100 -0.241 0.000 1.522 311 R CB -1.263 29.069 30.300 0.053 0.000 0.988 311 R HN 0.795 nan 8.270 nan 0.000 0.570 312 W N 1.298 122.628 121.300 0.051 0.000 3.330 312 W HA 0.186 4.846 4.660 0.000 0.000 0.348 312 W C 1.653 178.192 176.519 0.032 0.000 1.205 312 W CA -0.041 57.327 57.345 0.038 0.000 1.841 312 W CB -0.248 29.230 29.460 0.030 0.000 1.084 312 W HN 0.356 nan 8.180 nan 0.000 0.665 313 L N 0.718 122.047 121.223 0.176 0.000 2.017 313 L HA -0.130 4.211 4.340 0.000 0.000 0.208 313 L C 1.177 178.088 176.870 0.068 0.000 1.073 313 L CA 1.398 56.301 54.840 0.105 0.000 0.745 313 L CB -0.647 41.458 42.059 0.076 0.000 0.894 313 L HN -0.060 nan 8.230 nan 0.000 0.432 314 R N 1.147 121.683 120.500 0.060 0.000 3.209 314 R HA -0.134 4.206 4.340 0.000 0.000 0.252 314 R C -0.426 175.878 176.300 0.006 0.000 0.958 314 R CA 0.552 56.677 56.100 0.042 0.000 0.651 314 R CB -1.886 28.450 30.300 0.060 0.000 1.142 314 R HN 0.613 nan 8.270 nan 0.000 0.441 315 D N 0.846 121.241 120.400 -0.007 0.000 2.360 315 D HA 0.133 4.773 4.640 0.000 0.000 0.242 315 D C 0.044 176.271 176.300 -0.123 0.000 1.184 315 D CA -0.407 53.559 54.000 -0.057 0.000 0.930 315 D CB 0.518 41.285 40.800 -0.055 0.000 1.161 315 D HN 0.272 nan 8.370 nan 0.000 0.447 316 R N -0.898 119.505 120.500 -0.161 0.000 3.055 316 R HA -0.190 4.150 4.340 0.000 0.000 0.265 316 R C -0.589 175.609 176.300 -0.169 0.000 0.947 316 R CA -0.231 55.736 56.100 -0.222 0.000 0.652 316 R CB -1.861 28.184 30.300 -0.426 0.000 1.367 316 R HN 0.445 nan 8.270 nan 0.000 0.441 317 L N 1.759 122.877 121.223 -0.176 0.000 2.534 317 L HA 0.078 4.418 4.340 0.000 0.000 0.271 317 L C 0.324 177.092 176.870 -0.171 0.000 1.178 317 L CA 0.942 55.668 54.840 -0.189 0.000 0.907 317 L CB 0.278 42.137 42.059 -0.333 0.000 1.164 317 L HN 0.268 nan 8.230 nan 0.000 0.482 318 N N 4.119 122.759 118.700 -0.099 0.000 2.319 318 N HA 0.468 5.208 4.740 0.000 0.000 0.305 318 N C -1.530 173.892 175.510 -0.147 0.000 1.103 318 N CA -0.782 52.182 53.050 -0.142 0.000 0.815 318 N CB 2.238 40.665 38.487 -0.101 0.000 1.288 318 N HN 0.426 nan 8.380 nan 0.000 0.493 319 L N 2.005 123.071 121.223 -0.263 0.000 2.329 319 L HA 0.606 4.947 4.340 0.000 0.000 0.279 319 L C -1.755 174.969 176.870 -0.244 0.000 1.014 319 L CA -0.385 54.370 54.840 -0.143 0.000 0.814 319 L CB 0.802 42.813 42.059 -0.080 0.000 1.257 319 L HN 0.511 nan 8.230 nan 0.000 0.424 320 W N 5.307 126.700 121.300 0.155 0.000 2.844 320 W HA 0.659 5.319 4.660 0.001 0.000 0.340 320 W C -1.277 175.441 176.519 0.331 0.000 1.093 320 W CA -0.622 56.904 57.345 0.301 0.000 1.212 320 W CB 1.767 31.519 29.460 0.486 0.000 1.422 320 W HN 0.413 nan 8.180 nan 0.000 0.515 321 L N 2.642 124.230 121.223 0.609 0.000 2.356 321 L HA 0.861 5.202 4.340 0.000 0.000 0.277 321 L C -0.530 176.714 176.870 0.624 0.000 0.996 321 L CA -0.017 55.118 54.840 0.492 0.000 0.822 321 L CB 1.900 44.164 42.059 0.342 0.000 1.256 321 L HN 0.380 nan 8.230 nan 0.000 0.413 322 T N 1.534 116.395 114.554 0.512 0.000 2.923 322 T HA 0.437 4.787 4.350 0.000 0.000 0.311 322 T C -0.740 174.133 174.700 0.289 0.000 1.183 322 T CA -0.245 62.123 62.100 0.447 0.000 1.020 322 T CB 1.192 70.247 68.868 0.312 0.000 1.165 322 T HN 0.754 nan 8.240 nan 0.000 0.482 323 D N 2.715 123.238 120.400 0.205 0.000 2.463 323 D HA 0.180 4.820 4.640 0.000 0.000 0.224 323 D C 0.754 177.038 176.300 -0.028 0.000 1.174 323 D CA -0.301 53.795 54.000 0.160 0.000 0.829 323 D CB -0.667 40.274 40.800 0.235 0.000 0.993 323 D HN 0.789 nan 8.370 nan 0.000 0.497 324 N N -0.279 118.288 118.700 -0.223 0.000 2.909 324 N HA -0.256 4.485 4.740 0.000 0.000 0.242 324 N C 0.323 175.729 175.510 -0.174 0.000 0.975 324 N CA 1.174 54.068 53.050 -0.260 0.000 0.921 324 N CB -0.327 37.977 38.487 -0.305 0.000 1.112 324 N HN 0.440 nan 8.380 nan 0.000 0.581 325 Q N -0.674 119.005 119.800 -0.202 0.000 2.462 325 Q HA 0.229 4.569 4.340 0.000 0.000 0.194 325 Q C -0.086 175.743 176.000 -0.285 0.000 0.694 325 Q CA -0.170 55.458 55.803 -0.291 0.000 0.873 325 Q CB 0.439 28.977 28.738 -0.334 0.000 1.261 325 Q HN 0.112 nan 8.270 nan 0.000 0.531 326 R N 0.863 121.139 120.500 -0.374 0.000 2.500 326 R HA 0.559 4.899 4.340 0.000 0.000 0.277 326 R C -0.660 175.678 176.300 0.063 0.000 1.026 326 R CA 0.023 55.974 56.100 -0.248 0.000 1.058 326 R CB 1.159 31.047 30.300 -0.687 0.000 1.078 326 R HN 0.120 nan 8.270 nan 0.000 0.509 327 I N 2.204 122.943 120.570 0.280 0.000 2.468 327 I HA 0.222 4.392 4.170 0.000 0.000 0.284 327 I C -1.369 175.117 176.117 0.615 0.000 1.038 327 I CA -0.801 60.754 61.300 0.425 0.000 1.083 327 I CB 1.300 39.414 38.000 0.191 0.000 1.223 327 I HN 0.531 nan 8.210 nan 0.000 0.443 328 Y N 6.458 127.135 120.300 0.628 0.000 2.341 328 Y HA 0.418 4.968 4.550 0.000 0.000 0.337 328 Y C 0.038 176.159 175.900 0.368 0.000 1.014 328 Y CA -0.707 57.688 58.100 0.492 0.000 1.111 328 Y CB 1.238 39.953 38.460 0.425 0.000 1.194 328 Y HN 0.543 nan 8.280 nan 0.000 0.462 329 N N 4.877 123.198 118.700 -0.632 0.000 2.402 329 N HA 0.093 4.833 4.740 0.000 0.000 0.252 329 N C 0.252 175.246 175.510 -0.860 0.000 1.118 329 N CA 0.146 52.636 53.050 -0.934 0.000 0.945 329 N CB 0.981 38.916 38.487 -0.920 0.000 1.147 329 N HN 0.604 nan 8.380 nan 0.000 0.495 330 V N 2.513 122.197 119.914 -0.383 0.000 2.453 330 V HA 0.207 4.327 4.120 0.000 0.000 0.247 330 V C 1.489 177.493 176.094 -0.149 0.000 1.048 330 V CA 1.575 63.858 62.300 -0.029 0.000 1.049 330 V CB -1.427 30.426 31.823 0.050 0.000 0.672 330 V HN 0.927 nan 8.190 nan 0.000 0.457 331 G N -0.894 107.728 108.800 -0.297 0.000 2.293 331 G HA2 -0.017 3.943 3.960 0.000 0.000 0.282 331 G HA3 -0.017 3.943 3.960 0.000 0.000 0.282 331 G C -0.941 173.824 174.900 -0.226 0.000 1.299 331 G CA -0.251 44.698 45.100 -0.252 0.000 1.018 331 G HN 0.221 nan 8.290 nan 0.000 0.478 332 Q N -0.218 119.483 119.800 -0.165 0.000 2.294 332 Q HA 0.535 4.875 4.340 0.000 0.000 0.257 332 Q C 0.895 176.820 176.000 -0.124 0.000 0.955 332 Q CA -0.397 55.314 55.803 -0.153 0.000 0.936 332 Q CB 1.435 30.091 28.738 -0.137 0.000 1.188 332 Q HN 0.450 nan 8.270 nan 0.000 0.420 333 V N 2.675 122.500 119.914 -0.148 0.000 2.535 333 V HA -0.091 4.029 4.120 0.000 0.000 0.246 333 V C 0.989 177.021 176.094 -0.103 0.000 1.045 333 V CA 1.373 63.598 62.300 -0.125 0.000 1.058 333 V CB 0.032 31.756 31.823 -0.164 0.000 0.689 333 V HN 0.866 nan 8.190 nan 0.000 0.461 334 S N 0.145 115.736 115.700 -0.181 0.000 2.634 334 S HA 0.478 4.948 4.470 0.000 0.000 0.261 334 S C -0.349 174.238 174.600 -0.023 0.000 1.271 334 S CA -0.388 57.761 58.200 -0.084 0.000 0.985 334 S CB 0.846 63.961 63.200 -0.141 0.000 0.968 334 S HN 0.214 nan 8.310 nan 0.000 0.568 335 I N 1.597 122.179 120.570 0.020 0.000 2.354 335 I HA 0.537 4.707 4.170 0.000 0.000 0.292 335 I C 1.269 177.381 176.117 -0.009 0.000 0.989 335 I CA -0.094 61.210 61.300 0.007 0.000 1.188 335 I CB 0.662 38.677 38.000 0.025 0.000 1.342 335 I HN 1.127 nan 8.210 nan 0.000 0.457 336 G N 5.727 114.516 108.800 -0.019 0.000 2.634 336 G HA2 -0.347 3.613 3.960 0.000 0.000 0.309 336 G HA3 -0.347 3.613 3.960 0.000 0.000 0.309 336 G C 0.441 175.320 174.900 -0.035 0.000 1.265 336 G CA 0.631 45.720 45.100 -0.020 0.000 0.998 336 G HN 0.881 nan 8.290 nan 0.000 0.551 337 D N 1.893 122.281 120.400 -0.021 0.000 2.427 337 D HA 0.125 4.765 4.640 0.000 0.000 0.224 337 D C 0.935 177.221 176.300 -0.023 0.000 1.157 337 D CA 0.691 54.676 54.000 -0.025 0.000 0.828 337 D CB -0.597 40.206 40.800 0.006 0.000 0.974 337 D HN 0.929 nan 8.370 nan 0.000 0.498 338 E N 0.476 120.664 120.200 -0.021 0.000 2.415 338 E HA 0.005 4.356 4.350 0.000 0.000 0.262 338 E C -0.340 176.246 176.600 -0.024 0.000 1.038 338 E CA -0.420 55.970 56.400 -0.017 0.000 0.921 338 E CB 0.406 30.107 29.700 0.001 0.000 0.950 338 E HN -0.080 nan 8.360 nan 0.000 0.438 339 N N 1.515 120.196 118.700 -0.031 0.000 2.497 339 N HA 0.072 4.812 4.740 0.000 0.000 0.271 339 N C -0.908 174.593 175.510 -0.015 0.000 1.142 339 N CA 0.012 53.042 53.050 -0.034 0.000 0.965 339 N CB 1.206 39.655 38.487 -0.063 0.000 1.077 339 N HN 0.584 nan 8.380 nan 0.000 0.462 340 S N -0.826 114.875 115.700 0.002 0.000 2.689 340 S HA 0.500 4.970 4.470 0.000 0.000 0.151 340 S C 0.300 174.915 174.600 0.024 0.000 1.155 340 S CA -0.720 57.509 58.200 0.048 0.000 1.144 340 S CB 0.348 63.556 63.200 0.013 0.000 1.526 340 S HN 0.521 nan 8.310 nan 0.000 0.419 341 A N 1.822 124.673 122.820 0.053 0.000 1.859 341 A HA 0.447 4.767 4.320 0.000 0.000 0.212 341 A C 0.192 177.952 177.584 0.293 0.000 1.238 341 A CA 0.793 52.888 52.037 0.097 0.000 0.613 341 A CB -0.318 18.674 19.000 -0.013 0.000 0.904 341 A HN 0.687 nan 8.150 nan 0.000 0.457 342 Y N 0.443 120.753 120.300 0.016 0.000 2.320 342 Y HA 0.577 5.127 4.550 0.000 0.000 0.324 342 Y C 0.668 176.583 175.900 0.026 0.000 1.190 342 Y CA -1.318 56.778 58.100 -0.008 0.000 1.215 342 Y CB 0.990 39.451 38.460 0.001 0.000 1.221 342 Y HN 0.425 nan 8.280 nan 0.000 0.486 343 S N -0.102 115.685 115.700 0.145 0.000 2.615 343 S HA 0.757 5.227 4.470 0.000 0.000 0.269 343 S C -1.100 173.552 174.600 0.086 0.000 1.161 343 S CA -0.934 57.337 58.200 0.118 0.000 0.817 343 S CB 2.176 65.399 63.200 0.038 0.000 1.131 343 S HN 0.515 nan 8.310 nan 0.000 0.467 344 S N 0.470 116.239 115.700 0.116 0.000 2.689 344 S HA 0.570 5.040 4.470 0.000 0.000 0.274 344 S C -1.567 173.123 174.600 0.151 0.000 1.176 344 S CA -0.488 57.787 58.200 0.125 0.000 1.014 344 S CB 0.973 64.254 63.200 0.136 0.000 1.071 344 S HN 0.877 nan 8.310 nan 0.000 0.478 345 V N 5.479 125.479 119.914 0.144 0.000 2.435 345 V HA 0.667 4.787 4.120 0.000 0.000 0.290 345 V C -0.400 175.819 176.094 0.208 0.000 1.030 345 V CA -0.687 61.711 62.300 0.163 0.000 0.881 345 V CB 1.339 33.237 31.823 0.126 0.000 0.983 345 V HN 0.760 nan 8.190 nan 0.000 0.445 346 L N 5.473 126.857 121.223 0.268 0.000 2.385 346 L HA 0.597 4.938 4.340 0.000 0.000 0.273 346 L C -1.384 175.725 176.870 0.399 0.000 0.990 346 L CA -0.507 54.519 54.840 0.310 0.000 0.821 346 L CB 1.739 43.990 42.059 0.320 0.000 1.279 346 L HN 0.627 nan 8.230 nan 0.000 0.412 347 Y N 5.258 125.679 120.300 0.202 0.000 2.356 347 Y HA 0.590 5.140 4.550 0.000 0.000 0.334 347 Y C -0.900 175.111 175.900 0.185 0.000 0.958 347 Y CA -0.525 57.677 58.100 0.169 0.000 1.196 347 Y CB 0.712 39.238 38.460 0.111 0.000 1.137 347 Y HN 0.695 nan 8.280 nan 0.000 0.485 348 K N 5.187 125.543 120.400 -0.074 0.000 2.535 348 K HA 0.272 4.593 4.320 0.000 0.000 0.250 348 K C -1.032 175.491 176.600 -0.129 0.000 0.948 348 K CA -0.466 55.783 56.287 -0.063 0.000 0.796 348 K CB 1.030 33.599 32.500 0.116 0.000 1.216 348 K HN 0.721 nan 8.250 nan 0.000 0.432 349 D N 3.527 123.815 120.400 -0.187 0.000 2.708 349 D HA -0.207 4.433 4.640 0.000 0.000 0.236 349 D C -0.321 175.880 176.300 -0.166 0.000 1.146 349 D CA 1.910 55.834 54.000 -0.126 0.000 0.662 349 D CB -0.891 39.893 40.800 -0.026 0.000 1.059 349 D HN 0.999 nan 8.370 nan 0.000 0.428 350 D N -1.419 118.740 120.400 -0.400 0.000 2.870 350 D HA -0.203 4.437 4.640 0.000 0.000 0.228 350 D C -0.729 175.539 176.300 -0.053 0.000 1.147 350 D CA 1.163 55.024 54.000 -0.231 0.000 0.757 350 D CB -0.045 40.750 40.800 -0.008 0.000 1.091 350 D HN 0.299 nan 8.370 nan 0.000 0.429 351 K N -0.080 120.243 120.400 -0.129 0.000 2.375 351 K HA 0.617 4.937 4.320 0.000 0.000 0.249 351 K C -0.646 175.860 176.600 -0.156 0.000 0.942 351 K CA -1.051 55.158 56.287 -0.130 0.000 0.806 351 K CB 1.959 34.361 32.500 -0.163 0.000 1.227 351 K HN 0.080 nan 8.250 nan 0.000 0.430 352 L N 2.510 123.572 121.223 -0.269 0.000 2.317 352 L HA 0.492 4.832 4.340 0.000 0.000 0.281 352 L C -1.484 175.114 176.870 -0.454 0.000 1.024 352 L CA -0.281 54.484 54.840 -0.126 0.000 0.810 352 L CB 0.667 42.731 42.059 0.009 0.000 1.240 352 L HN 0.487 nan 8.230 nan 0.000 0.427 353 Y N 2.770 123.104 120.300 0.056 0.000 2.581 353 Y HA 0.640 5.190 4.550 0.000 0.000 0.345 353 Y C -0.511 175.371 175.900 -0.029 0.000 1.036 353 Y CA -0.667 57.388 58.100 -0.074 0.000 1.042 353 Y CB 2.077 40.487 38.460 -0.083 0.000 1.289 353 Y HN 0.623 nan 8.280 nan 0.000 0.471 354 C N 3.123 122.456 119.300 0.055 0.000 2.551 354 C HA 0.694 5.155 4.460 0.000 0.000 0.332 354 C C -1.551 173.507 174.990 0.113 0.000 1.139 354 C CA -0.733 58.355 59.018 0.118 0.000 1.328 354 C CB -0.094 27.727 27.740 0.134 0.000 1.903 354 C HN 0.775 nan 8.230 nan 0.000 0.459 355 L N 7.237 128.575 121.223 0.190 0.000 2.272 355 L HA 0.767 5.107 4.340 0.000 0.000 0.289 355 L C -0.218 176.757 176.870 0.175 0.000 1.032 355 L CA 0.690 55.642 54.840 0.186 0.000 0.810 355 L CB 0.514 42.710 42.059 0.228 0.000 1.205 355 L HN 0.943 nan 8.230 nan 0.000 0.422 356 H N 1.295 120.404 119.070 0.065 0.000 3.016 356 H HA 0.584 5.140 4.556 0.000 0.000 0.362 356 H C -1.191 174.167 175.328 0.050 0.000 1.233 356 H CA -0.979 55.099 56.048 0.051 0.000 1.124 356 H CB 0.808 30.591 29.762 0.036 0.000 1.850 356 H HN 0.563 nan 8.280 nan 0.000 0.549 357 E N 1.384 121.730 120.200 0.244 0.000 2.383 357 E HA 0.303 4.653 4.350 0.000 0.000 0.264 357 E C -0.135 176.590 176.600 0.208 0.000 1.050 357 E CA -0.243 56.267 56.400 0.184 0.000 0.896 357 E CB 1.101 30.915 29.700 0.190 0.000 0.982 357 E HN 0.551 nan 8.360 nan 0.000 0.424 358 I N -0.310 120.313 120.570 0.087 0.000 2.545 358 I HA 0.473 4.643 4.170 0.000 0.000 0.292 358 I C -0.903 175.159 176.117 -0.091 0.000 1.040 358 I CA -0.845 60.470 61.300 0.026 0.000 1.068 358 I CB 2.009 40.012 38.000 0.004 0.000 1.251 358 I HN 0.356 nan 8.210 nan 0.000 0.424 359 N N 3.842 122.414 118.700 -0.214 0.000 2.461 359 N HA 0.445 5.185 4.740 0.000 0.000 0.284 359 N C -1.599 173.730 175.510 -0.302 0.000 1.049 359 N CA -0.301 52.448 53.050 -0.502 0.000 0.889 359 N CB 1.785 39.807 38.487 -0.775 0.000 1.365 359 N HN 0.716 nan 8.380 nan 0.000 0.499 360 S N 2.637 118.182 115.700 -0.258 0.000 2.605 360 S HA 0.331 4.802 4.470 0.000 0.000 0.308 360 S C -0.194 174.323 174.600 -0.138 0.000 1.113 360 S CA -0.645 57.464 58.200 -0.151 0.000 1.049 360 S CB 0.980 64.123 63.200 -0.095 0.000 1.001 360 S HN 0.771 nan 8.310 nan 0.000 0.480 361 N N 2.783 121.425 118.700 -0.096 0.000 2.725 361 N HA -0.147 4.593 4.740 0.000 0.000 0.249 361 N C -0.531 174.960 175.510 -0.031 0.000 1.103 361 N CA 0.998 54.019 53.050 -0.048 0.000 0.707 361 N CB -0.791 37.679 38.487 -0.028 0.000 1.043 361 N HN 0.784 nan 8.380 nan 0.000 0.553 362 E N -3.251 116.890 120.200 -0.097 0.000 2.586 362 E HA -0.198 4.152 4.350 0.000 0.000 0.259 362 E C -0.522 176.160 176.600 0.135 0.000 1.107 362 E CA 0.926 57.325 56.400 -0.001 0.000 0.754 362 E CB -1.896 27.890 29.700 0.143 0.000 1.335 362 E HN 0.430 nan 8.360 nan 0.000 0.411 363 V N 0.863 120.736 119.914 -0.068 0.000 2.409 363 V HA 0.459 4.579 4.120 0.000 0.000 0.291 363 V C -0.243 175.792 176.094 -0.099 0.000 1.020 363 V CA -0.696 61.594 62.300 -0.017 0.000 0.848 363 V CB 0.946 32.666 31.823 -0.172 0.000 0.990 363 V HN 0.056 nan 8.190 nan 0.000 0.430 364 Y N 1.730 122.023 120.300 -0.011 0.000 2.364 364 Y HA 0.659 5.210 4.550 0.001 0.000 0.340 364 Y C 0.676 176.615 175.900 0.065 0.000 0.975 364 Y CA -0.383 57.723 58.100 0.009 0.000 1.089 364 Y CB 2.274 40.730 38.460 -0.006 0.000 1.192 364 Y HN 0.616 nan 8.280 nan 0.000 0.454 365 S N 3.027 118.834 115.700 0.178 0.000 2.718 365 S HA 0.693 5.163 4.470 0.000 0.000 0.300 365 S C -0.854 173.811 174.600 0.109 0.000 1.117 365 S CA -0.906 57.399 58.200 0.174 0.000 1.002 365 S CB 1.036 64.283 63.200 0.077 0.000 1.092 365 S HN 0.450 nan 8.310 nan 0.000 0.542 366 L N 2.217 123.472 121.223 0.053 0.000 2.305 366 L HA 0.561 4.901 4.340 0.000 0.000 0.284 366 L C -0.324 176.531 176.870 -0.025 0.000 1.013 366 L CA -0.940 53.884 54.840 -0.027 0.000 0.819 366 L CB 1.363 43.330 42.059 -0.154 0.000 1.227 366 L HN 0.450 nan 8.230 nan 0.000 0.417 367 V N 0.042 119.871 119.914 -0.142 0.000 2.716 367 V HA 0.491 4.611 4.120 0.000 0.000 0.304 367 V C -0.744 175.332 176.094 -0.030 0.000 1.053 367 V CA -0.602 61.621 62.300 -0.127 0.000 0.984 367 V CB 1.747 33.412 31.823 -0.263 0.000 1.021 367 V HN 0.554 nan 8.190 nan 0.000 0.467 368 F N 3.732 123.644 119.950 -0.063 0.000 2.347 368 F HA 0.819 5.346 4.527 0.000 0.000 0.366 368 F C 0.268 176.132 175.800 0.106 0.000 1.107 368 F CA -0.672 57.355 58.000 0.044 0.000 1.058 368 F CB 0.446 39.485 39.000 0.064 0.000 1.236 368 F HN 0.936 nan 8.300 nan 0.000 0.456 369 A N 6.559 129.192 122.820 -0.312 0.000 2.317 369 A HA 0.659 4.979 4.320 0.000 0.000 0.327 369 A C -0.348 177.084 177.584 -0.253 0.000 1.178 369 A CA -0.865 51.066 52.037 -0.177 0.000 0.817 369 A CB 0.687 19.674 19.000 -0.021 0.000 1.189 369 A HN 0.807 nan 8.150 nan 0.000 0.489 370 R N 2.650 123.073 120.500 -0.129 0.000 2.235 370 R HA 0.256 4.596 4.340 0.000 0.000 0.338 370 R C -0.877 175.344 176.300 -0.132 0.000 1.087 370 R CA -0.162 55.859 56.100 -0.132 0.000 0.948 370 R CB 0.416 30.709 30.300 -0.012 0.000 1.099 370 R HN 0.647 nan 8.270 nan 0.000 0.483 371 L N 4.392 125.512 121.223 -0.172 0.000 2.423 371 L HA 0.071 4.411 4.340 0.000 0.000 0.249 371 L C 1.396 178.206 176.870 -0.099 0.000 1.276 371 L CA -0.248 54.531 54.840 -0.101 0.000 1.199 371 L CB 0.274 42.289 42.059 -0.073 0.000 1.407 371 L HN 0.506 nan 8.230 nan 0.000 0.410 372 V N 1.334 121.200 119.914 -0.081 0.000 2.283 372 V HA -0.163 3.957 4.120 0.000 0.000 0.243 372 V C 2.474 178.544 176.094 -0.039 0.000 1.039 372 V CA 2.190 64.454 62.300 -0.060 0.000 1.016 372 V CB -0.622 31.176 31.823 -0.042 0.000 0.650 372 V HN 0.831 nan 8.190 nan 0.000 0.449 373 G N -0.262 108.520 108.800 -0.030 0.000 2.440 373 G HA2 -0.259 3.701 3.960 0.000 0.000 0.218 373 G HA3 -0.259 3.701 3.960 0.000 0.000 0.218 373 G C 1.434 176.320 174.900 -0.022 0.000 1.154 373 G CA 1.075 46.163 45.100 -0.021 0.000 0.767 373 G HN 0.545 nan 8.290 nan 0.000 0.552 374 E N -0.254 119.930 120.200 -0.027 0.000 2.106 374 E HA -0.033 4.318 4.350 0.000 0.000 0.192 374 E C 2.280 178.863 176.600 -0.029 0.000 0.984 374 E CA 0.424 56.811 56.400 -0.022 0.000 0.806 374 E CB -0.302 29.382 29.700 -0.026 0.000 0.750 374 E HN 0.359 nan 8.360 nan 0.000 0.458 375 L N 0.812 122.013 121.223 -0.037 0.000 2.093 375 L HA -0.053 4.287 4.340 0.000 0.000 0.208 375 L C 2.244 179.086 176.870 -0.046 0.000 1.085 375 L CA 1.620 56.436 54.840 -0.040 0.000 0.755 375 L CB -0.249 41.800 42.059 -0.017 0.000 0.904 375 L HN -0.033 nan 8.230 nan 0.000 0.435 376 R N -0.277 120.200 120.500 -0.037 0.000 2.083 376 R HA -0.187 4.153 4.340 0.000 0.000 0.237 376 R C 2.287 178.552 176.300 -0.058 0.000 1.137 376 R CA 2.281 58.357 56.100 -0.040 0.000 0.951 376 R CB -0.449 29.834 30.300 -0.027 0.000 0.851 376 R HN 0.453 nan 8.270 nan 0.000 0.434 377 I N 0.541 121.082 120.570 -0.049 0.000 2.226 377 I HA -0.287 3.884 4.170 0.000 0.000 0.245 377 I C 2.292 178.317 176.117 -0.152 0.000 1.100 377 I CA 1.237 62.499 61.300 -0.063 0.000 1.374 377 I CB -0.176 37.834 38.000 0.016 0.000 1.057 377 I HN 0.229 nan 8.210 nan 0.000 0.413 378 I N 0.580 121.074 120.570 -0.127 0.000 2.163 378 I HA -0.315 3.855 4.170 0.000 0.000 0.243 378 I C 2.481 178.454 176.117 -0.239 0.000 1.085 378 I CA 1.565 62.750 61.300 -0.193 0.000 1.347 378 I CB -0.355 37.569 38.000 -0.126 0.000 1.044 378 I HN 0.163 nan 8.210 nan 0.000 0.408 379 K N -0.036 120.267 120.400 -0.163 0.000 2.097 379 K HA -0.154 4.166 4.320 0.000 0.000 0.205 379 K C 2.350 178.848 176.600 -0.171 0.000 1.050 379 K CA 1.503 57.704 56.287 -0.142 0.000 0.938 379 K CB -0.223 32.229 32.500 -0.080 0.000 0.718 379 K HN 0.189 nan 8.250 nan 0.000 0.442 380 S N 0.717 116.313 115.700 -0.173 0.000 2.356 380 S HA -0.125 4.346 4.470 0.000 0.000 0.223 380 S C 2.034 176.479 174.600 -0.259 0.000 1.032 380 S CA 1.224 59.322 58.200 -0.171 0.000 1.005 380 S CB -0.165 62.958 63.200 -0.128 0.000 0.867 380 S HN 0.072 nan 8.310 nan 0.000 0.449 381 V N 2.160 121.822 119.914 -0.420 0.000 2.307 381 V HA -0.106 4.014 4.120 0.000 0.000 0.245 381 V C 2.430 178.058 176.094 -0.776 0.000 1.045 381 V CA 1.771 63.673 62.300 -0.662 0.000 1.024 381 V CB -0.698 30.489 31.823 -1.061 0.000 0.651 381 V HN 0.488 nan 8.190 nan 0.000 0.449 382 L N -0.507 120.328 121.223 -0.646 0.000 2.127 382 L HA -0.209 4.131 4.340 0.000 0.000 0.211 382 L C 2.712 179.490 176.870 -0.153 0.000 1.089 382 L CA 1.319 55.907 54.840 -0.420 0.000 0.757 382 L CB -0.572 41.346 42.059 -0.234 0.000 0.899 382 L HN 0.362 nan 8.230 nan 0.000 0.434 383 Q N -0.518 119.186 119.800 -0.159 0.000 2.172 383 Q HA -0.101 4.240 4.340 0.000 0.000 0.200 383 Q C 2.444 178.393 176.000 -0.085 0.000 0.964 383 Q CA 1.295 57.043 55.803 -0.091 0.000 0.855 383 Q CB 0.052 28.731 28.738 -0.098 0.000 0.918 383 Q HN 0.442 nan 8.270 nan 0.000 0.444 384 S N 0.008 115.654 115.700 -0.089 0.000 2.368 384 S HA -0.134 4.336 4.470 0.000 0.000 0.225 384 S C 1.447 176.184 174.600 0.228 0.000 1.030 384 S CA 0.905 59.102 58.200 -0.005 0.000 0.999 384 S CB -0.258 63.001 63.200 0.097 0.000 0.844 384 S HN 0.437 nan 8.310 nan 0.000 0.459 385 W N 2.047 123.433 121.300 0.143 0.000 2.335 385 W HA 0.005 4.665 4.660 0.000 0.000 0.311 385 W C 2.366 179.023 176.519 0.229 0.000 1.213 385 W CA 0.478 58.012 57.345 0.316 0.000 1.274 385 W CB -1.180 28.462 29.460 0.302 0.000 1.148 385 W HN 0.294 nan 8.180 nan 0.000 0.498 386 K N 0.155 120.752 120.400 0.327 0.000 2.063 386 K HA -0.207 4.113 4.320 0.000 0.000 0.208 386 K C 1.755 178.405 176.600 0.084 0.000 1.048 386 K CA 1.736 58.132 56.287 0.182 0.000 0.928 386 K CB -0.258 32.300 32.500 0.096 0.000 0.713 386 K HN -0.030 nan 8.250 nan 0.000 0.442 387 N N 0.003 118.665 118.700 -0.064 0.000 2.106 387 N HA -0.149 4.591 4.740 0.000 0.000 0.188 387 N C 1.438 176.804 175.510 -0.240 0.000 1.029 387 N CA 1.426 54.303 53.050 -0.288 0.000 0.848 387 N CB -0.371 37.770 38.487 -0.576 0.000 1.007 387 N HN 0.360 nan 8.380 nan 0.000 0.423 388 W N 1.219 122.592 121.300 0.123 0.000 2.453 388 W HA 0.005 4.665 4.660 0.000 0.000 0.289 388 W C 1.731 178.404 176.519 0.256 0.000 1.215 388 W CA -0.126 57.311 57.345 0.154 0.000 1.297 388 W CB -0.045 29.360 29.460 -0.092 0.000 1.113 388 W HN -0.036 nan 8.180 nan 0.000 0.551 389 D N -0.243 120.432 120.400 0.459 0.000 2.117 389 D HA -0.189 4.451 4.640 0.000 0.000 0.197 389 D C 2.191 178.615 176.300 0.206 0.000 0.987 389 D CA 1.746 55.940 54.000 0.322 0.000 0.829 389 D CB -0.804 40.154 40.800 0.263 0.000 0.961 389 D HN -0.029 nan 8.370 nan 0.000 0.460 390 S N -0.558 115.241 115.700 0.166 0.000 2.356 390 S HA -0.243 4.227 4.470 0.000 0.000 0.223 390 S C 1.974 176.637 174.600 0.105 0.000 1.032 390 S CA 1.685 59.942 58.200 0.096 0.000 1.005 390 S CB -0.309 62.921 63.200 0.050 0.000 0.867 390 S HN 0.395 nan 8.310 nan 0.000 0.449 391 H N 1.139 120.242 119.070 0.055 0.000 2.289 391 H HA -0.030 4.526 4.556 0.000 0.000 0.296 391 H C 1.903 177.269 175.328 0.063 0.000 1.091 391 H CA 2.359 58.432 56.048 0.042 0.000 1.274 391 H CB -0.578 29.306 29.762 0.203 0.000 1.364 391 H HN 0.395 nan 8.280 nan 0.000 0.490 392 L N -0.706 120.497 121.223 -0.032 0.000 2.044 392 L HA -0.118 4.223 4.340 0.000 0.000 0.205 392 L C 2.679 179.491 176.870 -0.097 0.000 1.075 392 L CA 1.311 56.062 54.840 -0.149 0.000 0.747 392 L CB -0.489 41.567 42.059 -0.004 0.000 0.903 392 L HN 0.253 nan 8.230 nan 0.000 0.435 393 S N -0.317 115.372 115.700 -0.018 0.000 2.419 393 S HA -0.155 4.315 4.470 0.000 0.000 0.233 393 S C 2.101 176.681 174.600 -0.033 0.000 1.016 393 S CA 1.493 59.685 58.200 -0.014 0.000 0.974 393 S CB -0.207 63.004 63.200 0.018 0.000 0.786 393 S HN 0.615 nan 8.310 nan 0.000 0.492 394 S N 0.518 116.189 115.700 -0.048 0.000 2.496 394 S HA 0.192 4.663 4.470 0.000 0.000 0.224 394 S C 0.556 175.123 174.600 -0.056 0.000 0.996 394 S CA -0.219 57.957 58.200 -0.040 0.000 0.927 394 S CB -0.491 62.692 63.200 -0.029 0.000 0.774 394 S HN 0.374 nan 8.310 nan 0.000 0.524 395 I N 2.082 122.595 120.570 -0.096 0.000 2.618 395 I HA 0.040 4.210 4.170 0.000 0.000 0.284 395 I C 0.546 176.632 176.117 -0.052 0.000 1.146 395 I CA -0.465 60.782 61.300 -0.087 0.000 1.425 395 I CB 0.442 38.366 38.000 -0.127 0.000 1.383 395 I HN 0.294 nan 8.210 nan 0.000 0.562 396 c N 7.767 126.347 118.600 -0.033 0.000 2.322 396 c HA 0.341 4.912 4.570 0.000 0.000 0.343 396 c C 1.024 175.095 174.090 -0.032 0.000 1.190 396 c CA -0.547 55.766 56.329 -0.025 0.000 1.704 396 c CB -1.261 41.241 42.510 -0.013 0.000 2.293 396 c HN 0.861 nan 8.230 nan 0.000 0.523 397 T N 4.895 119.425 114.554 -0.039 0.000 2.913 397 T HA 0.444 4.794 4.350 0.000 0.000 0.287 397 T C -2.654 172.019 174.700 -0.045 0.000 1.008 397 T CA -1.555 60.515 62.100 -0.049 0.000 1.067 397 T CB 0.866 69.701 68.868 -0.055 0.000 0.996 397 T HN 0.530 nan 8.240 nan 0.000 0.513 398 P HA 0.215 nan 4.420 nan 0.000 0.258 398 P C -0.157 177.119 177.300 -0.040 0.000 1.172 398 P CA 0.108 63.176 63.100 -0.053 0.000 0.762 398 P CB -0.141 31.511 31.700 -0.081 0.000 0.764 410 c N -0.247 118.345 118.600 -0.013 0.000 2.493 410 c HA 0.908 5.478 4.570 0.000 0.000 0.326 410 c C 1.272 175.350 174.090 -0.019 0.000 1.200 410 c CA 0.204 56.523 56.329 -0.017 0.000 1.739 410 c CB 0.965 43.465 42.510 -0.017 0.000 2.300 410 c HN 1.174 nan 8.230 nan 0.000 0.500 411 G N 1.667 110.452 108.800 -0.024 0.000 2.553 411 G HA2 0.522 4.482 3.960 0.000 0.000 0.278 411 G HA3 0.522 4.482 3.960 0.000 0.000 0.278 411 G C -2.710 172.174 174.900 -0.027 0.000 1.349 411 G CA -0.533 44.552 45.100 -0.025 0.000 1.037 411 G HN 0.566 nan 8.290 nan 0.000 0.508 412 P HA 0.304 nan 4.420 nan 0.000 0.267 412 P C -0.053 177.227 177.300 -0.034 0.000 1.200 412 P CA 0.012 63.094 63.100 -0.030 0.000 0.772 412 P CB 0.572 32.252 31.700 -0.033 0.000 0.855 413 A N 3.104 125.905 122.820 -0.031 0.000 2.462 413 A HA 0.192 4.512 4.320 0.000 0.000 0.243 413 A C 0.160 177.722 177.584 -0.036 0.000 1.076 413 A CA -0.372 51.646 52.037 -0.033 0.000 0.773 413 A CB -0.159 18.826 19.000 -0.025 0.000 1.010 413 A HN 0.411 nan 8.150 nan 0.000 0.493 414 V N 2.303 122.193 119.914 -0.039 0.000 2.617 414 V HA 0.065 4.185 4.120 0.000 0.000 0.304 414 V C 1.302 177.390 176.094 -0.010 0.000 1.040 414 V CA 0.717 62.998 62.300 -0.032 0.000 1.149 414 V CB 0.819 32.617 31.823 -0.041 0.000 0.914 414 V HN 0.968 nan 8.190 nan 0.000 0.487 415 T N 3.480 118.033 114.554 -0.001 0.000 2.832 415 T HA 0.252 4.602 4.350 0.000 0.000 0.296 415 T C 0.961 175.735 174.700 0.124 0.000 0.968 415 T CA 0.151 62.266 62.100 0.026 0.000 1.107 415 T CB 0.704 69.552 68.868 -0.034 0.000 0.916 415 T HN 1.031 nan 8.240 nan 0.000 0.517 416 T N 1.560 116.162 114.554 0.080 0.000 3.044 416 T HA 0.245 4.596 4.350 0.000 0.000 0.260 416 T C 0.421 175.135 174.700 0.024 0.000 1.019 416 T CA -0.300 61.831 62.100 0.051 0.000 0.921 416 T CB 0.025 68.914 68.868 0.036 0.000 1.053 416 T HN 0.363 nan 8.240 nan 0.000 0.533 417 V N 2.484 122.433 119.914 0.058 0.000 2.415 417 V HA 0.526 4.647 4.120 0.000 0.000 0.267 417 V C 1.590 177.711 176.094 0.045 0.000 1.042 417 V CA 0.800 63.112 62.300 0.019 0.000 1.000 417 V CB -0.344 31.481 31.823 0.002 0.000 1.015 417 V HN 0.825 nan 8.190 nan 0.000 0.478 418 G N 4.471 113.240 108.800 -0.051 0.000 2.157 418 G HA2 -0.220 3.740 3.960 0.000 0.000 0.248 418 G HA3 -0.220 3.740 3.960 0.000 0.000 0.248 418 G C -0.116 174.654 174.900 -0.216 0.000 0.979 418 G CA 0.080 45.117 45.100 -0.105 0.000 0.650 418 G HN 0.777 nan 8.290 nan 0.000 0.529 419 L N 1.663 122.670 121.223 -0.360 0.000 2.407 419 L HA 0.616 4.957 4.340 0.000 0.000 0.282 419 L C 1.309 177.744 176.870 -0.724 0.000 1.110 419 L CA 0.301 54.672 54.840 -0.782 0.000 0.863 419 L CB 1.249 42.868 42.059 -0.732 0.000 1.207 419 L HN 0.018 nan 8.230 nan 0.000 0.454 420 V N 4.361 123.894 119.914 -0.635 0.000 2.795 420 V HA 0.431 4.551 4.120 0.000 0.000 0.243 420 V C 1.084 176.992 176.094 -0.310 0.000 1.069 420 V CA 0.845 62.846 62.300 -0.499 0.000 1.089 420 V CB -0.040 31.537 31.823 -0.409 0.000 0.756 420 V HN 0.856 nan 8.190 nan 0.000 0.471 421 G N -1.222 107.478 108.800 -0.166 0.000 2.660 421 G HA2 0.638 4.598 3.960 0.000 0.000 0.294 421 G HA3 0.638 4.598 3.960 0.000 0.000 0.294 421 G C -1.898 173.299 174.900 0.496 0.000 1.369 421 G CA -0.440 44.847 45.100 0.312 0.000 0.912 421 G HN 0.023 nan 8.290 nan 0.000 0.479 422 F N 1.535 121.693 119.950 0.346 0.000 2.722 422 F HA 0.486 5.014 4.527 0.001 0.000 0.336 422 F C -1.496 174.193 175.800 -0.185 0.000 1.216 422 F CA -1.130 56.913 58.000 0.071 0.000 1.065 422 F CB 1.286 40.360 39.000 0.124 0.000 1.325 422 F HN 0.295 nan 8.300 nan 0.000 0.524 423 L N 6.369 127.340 121.223 -0.420 0.000 2.276 423 L HA 0.502 4.842 4.340 0.000 0.000 0.286 423 L C -0.006 176.438 176.870 -0.710 0.000 1.024 423 L CA -0.151 54.088 54.840 -1.002 0.000 0.826 423 L CB 1.425 42.280 42.059 -2.007 0.000 1.211 423 L HN 0.654 nan 8.230 nan 0.000 0.422 424 S N 0.357 115.759 115.700 -0.496 0.000 4.286 424 S HA 0.148 4.618 4.470 0.000 0.000 0.205 424 S C 1.049 175.711 174.600 0.102 0.000 1.133 424 S CA 0.014 58.060 58.200 -0.257 0.000 1.710 424 S CB 0.212 62.917 63.200 -0.825 0.000 1.150 424 S HN 0.790 nan 8.310 nan 0.000 0.773 425 H N 1.446 120.441 119.070 -0.125 0.000 2.363 425 H HA 0.395 4.951 4.556 0.000 0.000 0.301 425 H C 0.502 175.813 175.328 -0.030 0.000 1.074 425 H CA 1.701 57.719 56.048 -0.051 0.000 1.354 425 H CB -0.439 29.284 29.762 -0.066 0.000 1.397 425 H HN 0.273 nan 8.280 nan 0.000 0.516 426 S N 0.547 116.231 115.700 -0.027 0.000 2.525 426 S HA 0.466 4.936 4.470 0.000 0.000 0.285 426 S C -0.260 174.335 174.600 -0.008 0.000 1.283 426 S CA 0.179 58.354 58.200 -0.041 0.000 1.072 426 S CB 0.605 63.810 63.200 0.009 0.000 0.867 426 S HN 0.626 nan 8.310 nan 0.000 0.492 427 A N 2.765 125.538 122.820 -0.078 0.000 2.612 427 A HA 0.802 5.122 4.320 0.000 0.000 0.293 427 A C -0.032 177.511 177.584 -0.070 0.000 1.075 427 A CA -0.790 51.213 52.037 -0.055 0.000 0.680 427 A CB 1.069 19.943 19.000 -0.211 0.000 1.279 427 A HN 0.734 nan 8.150 nan 0.000 0.411 428 T N -1.632 112.900 114.554 -0.036 0.000 2.768 428 T HA 0.526 4.876 4.350 0.000 0.000 0.268 428 T C 0.963 175.632 174.700 -0.051 0.000 0.969 428 T CA 0.009 62.088 62.100 -0.035 0.000 1.008 428 T CB 0.837 69.706 68.868 0.001 0.000 1.371 428 T HN 0.568 nan 8.240 nan 0.000 0.587 429 K N 0.508 120.886 120.400 -0.036 0.000 2.148 429 K HA -0.002 4.318 4.320 0.000 0.000 0.204 429 K C 1.859 178.445 176.600 -0.024 0.000 1.050 429 K CA 2.184 58.447 56.287 -0.040 0.000 0.942 429 K CB -0.850 31.634 32.500 -0.027 0.000 0.724 429 K HN 0.845 nan 8.250 nan 0.000 0.446 430 T N -3.237 111.318 114.554 0.002 0.000 3.043 430 T HA 0.324 4.674 4.350 0.000 0.000 0.272 430 T C -0.075 174.658 174.700 0.055 0.000 0.990 430 T CA -0.652 61.464 62.100 0.027 0.000 0.897 430 T CB 0.311 69.197 68.868 0.030 0.000 1.111 430 T HN 0.022 nan 8.240 nan 0.000 0.529 431 E N 0.147 120.380 120.200 0.056 0.000 2.317 431 E HA 0.377 4.727 4.350 0.000 0.000 0.270 431 E C -1.905 174.780 176.600 0.142 0.000 0.885 431 E CA -0.907 55.557 56.400 0.106 0.000 0.760 431 E CB 1.882 31.642 29.700 0.100 0.000 1.227 431 E HN 0.204 nan 8.360 nan 0.000 0.434 432 W N 3.042 124.314 121.300 -0.047 0.000 2.329 432 W HA 0.274 4.934 4.660 0.001 0.000 0.312 432 W C -0.537 175.917 176.519 -0.108 0.000 1.054 432 W CA -0.954 56.329 57.345 -0.104 0.000 1.245 432 W CB 0.684 30.066 29.460 -0.131 0.000 1.255 432 W HN 0.510 nan 8.180 nan 0.000 0.436 433 E N 3.054 123.376 120.200 0.204 0.000 2.259 433 E HA -0.006 4.344 4.350 0.000 0.000 0.281 433 E C -0.541 176.040 176.600 -0.031 0.000 1.027 433 E CA -0.421 56.026 56.400 0.078 0.000 0.838 433 E CB 1.073 30.821 29.700 0.081 0.000 1.066 433 E HN 0.182 nan 8.360 nan 0.000 0.401 434 D N 2.019 122.460 120.400 0.068 0.000 2.401 434 D HA 0.033 4.673 4.640 0.000 0.000 0.254 434 D C 0.607 176.957 176.300 0.082 0.000 1.192 434 D CA 0.081 54.163 54.000 0.136 0.000 0.885 434 D CB 1.227 42.252 40.800 0.376 0.000 1.147 434 D HN 0.503 nan 8.370 nan 0.000 0.478 435 A N 3.925 126.682 122.820 -0.106 0.000 2.019 435 A HA -0.192 4.128 4.320 0.000 0.000 0.219 435 A C 1.395 178.933 177.584 -0.077 0.000 1.164 435 A CA 1.076 52.910 52.037 -0.338 0.000 0.644 435 A CB -0.598 17.781 19.000 -1.036 0.000 0.805 435 A HN 0.738 nan 8.150 nan 0.000 0.449 436 Y N -1.495 118.993 120.300 0.312 0.000 2.466 436 Y HA 0.225 4.775 4.550 0.000 0.000 0.272 436 Y C 0.964 177.225 175.900 0.601 0.000 1.169 436 Y CA 0.317 58.712 58.100 0.492 0.000 1.285 436 Y CB 0.083 38.696 38.460 0.254 0.000 1.078 436 Y HN 0.325 nan 8.280 nan 0.000 0.523 437 R N -2.604 118.206 120.500 0.516 0.000 3.875 437 R HA -0.263 4.078 4.340 0.000 0.000 0.321 437 R C 0.593 177.244 176.300 0.585 0.000 1.196 437 R CA 0.770 57.149 56.100 0.464 0.000 0.868 437 R CB -2.537 27.980 30.300 0.362 0.000 1.333 437 R HN 0.441 nan 8.270 nan 0.000 0.522 438 C N -1.256 118.387 119.300 0.572 0.000 2.469 438 C HA 0.253 4.713 4.460 0.000 0.000 0.309 438 C C 0.868 176.047 174.990 0.316 0.000 1.385 438 C CA 0.234 59.553 59.018 0.501 0.000 1.890 438 C CB 0.701 28.753 27.740 0.519 0.000 2.245 438 C HN 0.234 nan 8.230 nan 0.000 0.530 439 V N 3.025 123.147 119.914 0.347 0.000 2.509 439 V HA 0.352 4.472 4.120 0.000 0.000 0.289 439 V C -1.259 175.129 176.094 0.489 0.000 1.026 439 V CA -0.473 61.996 62.300 0.281 0.000 0.872 439 V CB 1.196 33.017 31.823 -0.002 0.000 1.017 439 V HN 0.352 nan 8.190 nan 0.000 0.436 440 N N 2.418 121.314 118.700 0.328 0.000 2.445 440 N HA 0.721 5.461 4.740 0.000 0.000 0.264 440 N C 0.063 175.731 175.510 0.264 0.000 1.227 440 N CA -0.177 53.025 53.050 0.254 0.000 0.963 440 N CB 1.705 40.297 38.487 0.175 0.000 1.188 440 N HN 0.842 nan 8.380 nan 0.000 0.491 441 A N -0.023 122.844 122.820 0.078 0.000 2.324 441 A HA 0.533 4.853 4.320 0.000 0.000 0.330 441 A C 0.054 177.737 177.584 0.165 0.000 1.165 441 A CA -0.681 51.416 52.037 0.099 0.000 0.813 441 A CB 0.244 19.154 19.000 -0.150 0.000 1.197 441 A HN 0.639 nan 8.150 nan 0.000 0.484 442 S N 1.236 117.035 115.700 0.165 0.000 2.584 442 S HA 0.662 5.133 4.470 0.000 0.000 0.273 442 S C 0.220 174.914 174.600 0.156 0.000 1.311 442 S CA 0.176 58.458 58.200 0.136 0.000 1.034 442 S CB 0.942 64.200 63.200 0.098 0.000 0.939 442 S HN 1.407 nan 8.310 nan 0.000 0.513 443 T N -1.755 112.884 114.554 0.141 0.000 2.916 443 T HA 0.845 5.195 4.350 0.000 0.000 0.292 443 T C -0.646 174.130 174.700 0.127 0.000 1.055 443 T CA -0.817 61.387 62.100 0.174 0.000 1.009 443 T CB 1.548 70.527 68.868 0.186 0.000 1.118 443 T HN 1.333 nan 8.240 nan 0.000 0.497 444 A N 1.652 124.567 122.820 0.159 0.000 2.449 444 A HA 0.743 5.064 4.320 0.000 0.000 0.302 444 A C -0.124 177.557 177.584 0.161 0.000 1.048 444 A CA -1.019 51.088 52.037 0.117 0.000 0.708 444 A CB 0.653 19.704 19.000 0.085 0.000 1.274 444 A HN 1.009 nan 8.150 nan 0.000 0.410 445 N N -1.131 117.624 118.700 0.091 0.000 2.727 445 N HA -0.171 4.569 4.740 0.000 0.000 0.249 445 N C -0.131 175.415 175.510 0.059 0.000 1.048 445 N CA 1.303 54.398 53.050 0.075 0.000 0.714 445 N CB -1.396 37.150 38.487 0.097 0.000 0.959 445 N HN 1.428 nan 8.380 nan 0.000 0.544 446 A N 0.019 122.816 122.820 -0.037 0.000 2.318 446 A HA 0.567 4.888 4.320 0.000 0.000 0.324 446 A C 0.167 177.573 177.584 -0.297 0.000 1.170 446 A CA -0.618 51.249 52.037 -0.284 0.000 0.810 446 A CB 1.258 20.073 19.000 -0.307 0.000 1.198 446 A HN 0.251 nan 8.150 nan 0.000 0.484 447 E N 2.683 122.662 120.200 -0.369 0.000 2.158 447 E HA 0.337 4.687 4.350 0.000 0.000 0.271 447 E C -0.517 175.872 176.600 -0.351 0.000 0.911 447 E CA -0.685 55.544 56.400 -0.285 0.000 0.767 447 E CB 0.788 30.362 29.700 -0.210 0.000 1.120 447 E HN 0.661 nan 8.360 nan 0.000 0.405 448 R N 2.296 122.617 120.500 -0.298 0.000 2.401 448 R HA 0.185 4.525 4.340 0.000 0.000 0.299 448 R C 0.037 176.195 176.300 -0.237 0.000 1.064 448 R CA -0.114 55.795 56.100 -0.319 0.000 1.000 448 R CB 0.702 30.831 30.300 -0.284 0.000 0.973 448 R HN 0.395 nan 8.270 nan 0.000 0.438 449 V N 0.739 120.514 119.914 -0.232 0.000 3.141 449 V HA 0.573 4.693 4.120 0.000 0.000 0.312 449 V C -2.618 173.462 176.094 -0.024 0.000 1.157 449 V CA -3.262 58.971 62.300 -0.112 0.000 1.041 449 V CB 1.972 33.736 31.823 -0.100 0.000 1.071 449 V HN 0.529 nan 8.190 nan 0.000 0.441 450 P HA 0.219 nan 4.420 nan 0.000 0.262 450 P C -0.123 177.303 177.300 0.210 0.000 1.199 450 P CA 0.716 63.941 63.100 0.210 0.000 0.763 450 P CB -0.130 31.627 31.700 0.095 0.000 0.790 451 N N 1.337 120.276 118.700 0.399 0.000 2.741 451 N HA -0.163 4.578 4.740 0.000 0.000 0.250 451 N C 0.542 176.167 175.510 0.193 0.000 1.115 451 N CA 1.723 54.919 53.050 0.243 0.000 0.724 451 N CB -1.462 37.132 38.487 0.178 0.000 1.090 451 N HN 0.723 nan 8.380 nan 0.000 0.558 452 G N -1.393 107.446 108.800 0.065 0.000 2.399 452 G HA2 0.507 4.467 3.960 0.000 0.000 0.256 452 G HA3 0.507 4.467 3.960 0.000 0.000 0.256 452 G C -1.844 172.752 174.900 -0.506 0.000 1.236 452 G CA -0.621 44.447 45.100 -0.054 0.000 0.914 452 G HN 0.114 nan 8.290 nan 0.000 0.482 453 L N 0.119 120.904 121.223 -0.729 0.000 2.409 453 L HA 0.660 5.001 4.340 0.000 0.000 0.262 453 L C -0.467 175.904 176.870 -0.831 0.000 0.992 453 L CA -0.863 53.395 54.840 -0.969 0.000 0.817 453 L CB 2.674 43.791 42.059 -1.569 0.000 1.350 453 L HN 0.593 nan 8.230 nan 0.000 0.411 454 K N 1.797 121.764 120.400 -0.720 0.000 2.244 454 K HA 0.660 4.981 4.320 0.000 0.000 0.260 454 K C -1.672 174.616 176.600 -0.521 0.000 0.951 454 K CA -0.361 55.669 56.287 -0.428 0.000 0.826 454 K CB 1.094 33.471 32.500 -0.205 0.000 1.108 454 K HN 0.322 nan 8.250 nan 0.000 0.433 455 F N 1.911 121.855 119.950 -0.010 0.000 2.522 455 F HA 0.713 5.240 4.527 0.000 0.000 0.324 455 F C 0.012 175.831 175.800 0.032 0.000 1.077 455 F CA -0.773 57.224 58.000 -0.006 0.000 0.944 455 F CB 2.393 41.397 39.000 0.006 0.000 1.175 455 F HN 0.562 nan 8.300 nan 0.000 0.468 456 A N 1.596 124.541 122.820 0.208 0.000 2.566 456 A HA 0.798 5.118 4.320 0.000 0.000 0.297 456 A C -0.402 177.247 177.584 0.109 0.000 1.059 456 A CA -0.220 51.899 52.037 0.137 0.000 0.691 456 A CB 1.265 20.313 19.000 0.079 0.000 1.282 456 A HN 1.783 nan 8.150 nan 0.000 0.401 457 G N -0.458 108.396 108.800 0.091 0.000 2.690 457 G HA2 0.310 4.270 3.960 0.000 0.000 0.686 457 G HA3 0.310 4.270 3.960 0.000 0.000 0.686 457 G C -0.395 174.544 174.900 0.065 0.000 1.277 457 G CA -0.519 44.622 45.100 0.068 0.000 0.799 457 G HN 1.816 nan 8.290 nan 0.000 0.613 458 V N 1.844 121.789 119.914 0.052 0.000 2.617 458 V HA 0.380 4.500 4.120 0.000 0.000 0.304 458 V C 2.030 178.155 176.094 0.052 0.000 1.040 458 V CA 2.358 64.688 62.300 0.049 0.000 1.149 458 V CB 0.599 32.445 31.823 0.037 0.000 0.914 458 V HN 2.849 nan 8.190 nan 0.000 0.487 459 G N 3.509 112.344 108.800 0.058 0.000 2.176 459 G HA2 -0.155 3.805 3.960 0.000 0.000 0.253 459 G HA3 -0.155 3.805 3.960 0.000 0.000 0.253 459 G C 0.561 175.500 174.900 0.065 0.000 0.979 459 G CA -0.027 45.107 45.100 0.056 0.000 0.641 459 G HN 1.382 nan 8.290 nan 0.000 0.530 460 G N -0.421 108.423 108.800 0.072 0.000 2.569 460 G HA2 0.771 4.732 3.960 0.000 0.000 0.249 460 G HA3 0.771 4.732 3.960 0.000 0.000 0.249 460 G C 0.689 175.583 174.900 -0.010 0.000 1.216 460 G CA 1.089 46.248 45.100 0.099 0.000 0.845 460 G HN 1.919 nan 8.290 nan 0.000 0.568 461 G N -1.424 107.314 108.800 -0.104 0.000 2.343 461 G HA2 0.546 4.506 3.960 0.000 0.000 0.465 461 G HA3 0.546 4.506 3.960 0.000 0.000 0.465 461 G C -0.708 174.050 174.900 -0.237 0.000 1.282 461 G CA -0.038 44.728 45.100 -0.558 0.000 0.996 461 G HN 2.010 nan 8.290 nan 0.000 0.521 462 A N -0.938 121.767 122.820 -0.191 0.000 2.435 462 A HA 0.912 5.233 4.320 0.000 0.000 0.304 462 A C -0.920 176.767 177.584 0.173 0.000 1.064 462 A CA -0.279 51.834 52.037 0.126 0.000 0.727 462 A CB 1.939 21.155 19.000 0.360 0.000 1.284 462 A HN 2.067 nan 8.150 nan 0.000 0.415 463 L N 1.607 122.952 121.223 0.203 0.000 2.372 463 L HA 0.619 4.959 4.340 0.000 0.000 0.274 463 L C -1.812 175.261 176.870 0.338 0.000 0.988 463 L CA -0.394 54.596 54.840 0.249 0.000 0.833 463 L CB 1.097 43.202 42.059 0.077 0.000 1.236 463 L HN 0.789 nan 8.230 nan 0.000 0.410 464 W N 8.845 130.292 121.300 0.245 0.000 2.278 464 W HA 0.465 5.125 4.660 0.000 0.000 0.317 464 W C -2.346 174.312 176.519 0.233 0.000 1.030 464 W CA -2.797 54.699 57.345 0.251 0.000 1.334 464 W CB 1.026 30.685 29.460 0.331 0.000 1.215 464 W HN 0.311 nan 8.180 nan 0.000 0.405 465 P HA 0.088 nan 4.420 nan 0.000 0.275 465 P C -0.004 177.270 177.300 -0.044 0.000 1.227 465 P CA 0.265 63.434 63.100 0.116 0.000 0.781 465 P CB 2.391 34.125 31.700 0.057 0.000 0.906 466 V N 2.452 122.303 119.914 -0.106 0.000 4.566 466 V HA -0.037 4.084 4.120 0.000 0.000 0.178 466 V C 2.505 178.499 176.094 -0.167 0.000 1.015 466 V CA 1.370 63.540 62.300 -0.216 0.000 1.443 466 V CB -1.183 30.393 31.823 -0.410 0.000 2.066 466 V HN 0.617 nan 8.190 nan 0.000 0.437 467 S N -0.091 115.519 115.700 -0.150 0.000 2.419 467 S HA -0.247 4.223 4.470 0.000 0.000 0.233 467 S C 1.664 176.229 174.600 -0.059 0.000 1.016 467 S CA 1.673 59.816 58.200 -0.095 0.000 0.974 467 S CB -0.597 62.553 63.200 -0.083 0.000 0.786 467 S HN 0.603 nan 8.310 nan 0.000 0.492 468 Q N 0.705 120.480 119.800 -0.040 0.000 2.439 468 Q HA -0.065 4.276 4.340 0.000 0.000 0.211 468 Q C 2.147 178.132 176.000 -0.025 0.000 0.978 468 Q CA 0.918 56.709 55.803 -0.019 0.000 0.897 468 Q CB -0.299 28.440 28.738 0.002 0.000 0.956 468 Q HN 0.746 nan 8.270 nan 0.000 0.483 469 Q N -0.518 119.250 119.800 -0.054 0.000 2.291 469 Q HA -0.113 4.227 4.340 0.000 0.000 0.206 469 Q C 1.106 177.099 176.000 -0.013 0.000 0.976 469 Q CA 0.752 56.525 55.803 -0.050 0.000 0.875 469 Q CB 0.042 28.710 28.738 -0.117 0.000 0.927 469 Q HN 0.500 nan 8.270 nan 0.000 0.450 470 G N 0.468 109.257 108.800 -0.018 0.000 2.603 470 G HA2 -0.436 3.524 3.960 0.000 0.000 0.245 470 G HA3 -0.436 3.524 3.960 0.000 0.000 0.245 470 G C 0.403 175.308 174.900 0.009 0.000 1.195 470 G CA 0.274 45.375 45.100 0.001 0.000 0.953 470 G HN 0.333 nan 8.290 nan 0.000 0.566 471 Q N 0.729 120.557 119.800 0.047 0.000 2.061 471 Q HA -0.054 4.286 4.340 0.000 0.000 0.204 471 Q C 0.802 176.823 176.000 0.035 0.000 0.984 471 Q CA 1.883 57.726 55.803 0.066 0.000 0.846 471 Q CB -0.213 28.610 28.738 0.143 0.000 0.902 471 Q HN 0.625 nan 8.270 nan 0.000 0.421 472 N N 0.895 119.623 118.700 0.046 0.000 2.476 472 N HA 0.200 4.940 4.740 0.000 0.000 0.257 472 N C -1.616 173.806 175.510 -0.146 0.000 0.970 472 N CA -0.193 52.813 53.050 -0.073 0.000 0.938 472 N CB 1.557 40.081 38.487 0.061 0.000 1.144 472 N HN 0.097 nan 8.380 nan 0.000 0.500 473 Q N 1.875 121.524 119.800 -0.252 0.000 2.626 473 Q HA 0.227 4.567 4.340 0.000 0.000 0.239 473 Q C 0.415 176.260 176.000 -0.258 0.000 1.101 473 Q CA -0.300 55.378 55.803 -0.207 0.000 0.918 473 Q CB 0.916 29.579 28.738 -0.124 0.000 1.151 473 Q HN 0.483 nan 8.270 nan 0.000 0.531 474 R N 0.304 120.644 120.500 -0.267 0.000 2.193 474 R HA -0.098 4.242 4.340 0.000 0.000 0.229 474 R C 0.647 177.004 176.300 0.096 0.000 1.110 474 R CA 1.159 57.154 56.100 -0.174 0.000 0.988 474 R CB 0.206 30.429 30.300 -0.128 0.000 0.871 474 R HN 0.562 nan 8.270 nan 0.000 0.458 475 Y N -0.451 119.691 120.300 -0.264 0.000 2.625 475 Y HA 0.065 4.616 4.550 0.000 0.000 0.285 475 Y C 1.884 177.332 175.900 -0.752 0.000 1.168 475 Y CA -0.673 57.040 58.100 -0.645 0.000 1.250 475 Y CB 0.151 38.244 38.460 -0.612 0.000 1.130 475 Y HN 0.209 nan 8.280 nan 0.000 0.526 476 H N 1.252 120.145 119.070 -0.294 0.000 2.457 476 H HA -0.212 4.344 4.556 0.000 0.000 0.297 476 H C 1.784 177.023 175.328 -0.149 0.000 1.092 476 H CA 1.905 57.822 56.048 -0.217 0.000 1.309 476 H CB -0.160 29.516 29.762 -0.144 0.000 1.382 476 H HN 0.596 nan 8.280 nan 0.000 0.535 477 F N 0.250 120.271 119.950 0.118 0.000 2.236 477 F HA -0.099 4.428 4.527 0.000 0.000 0.302 477 F C 2.552 178.422 175.800 0.117 0.000 1.073 477 F CA 0.921 59.000 58.000 0.132 0.000 1.336 477 F CB -0.907 38.115 39.000 0.037 0.000 1.040 477 F HN 0.113 nan 8.300 nan 0.000 0.507 478 A N 1.161 123.679 122.820 -0.505 0.000 2.070 478 A HA -0.179 4.141 4.320 0.000 0.000 0.220 478 A C 1.956 179.531 177.584 -0.015 0.000 1.159 478 A CA 1.560 53.503 52.037 -0.157 0.000 0.656 478 A CB -0.905 17.778 19.000 -0.529 0.000 0.800 478 A HN 0.557 nan 8.150 nan 0.000 0.453 479 N N -0.641 117.901 118.700 -0.263 0.000 2.453 479 N HA -0.095 4.645 4.740 0.000 0.000 0.183 479 N C 1.064 176.300 175.510 -0.457 0.000 1.041 479 N CA 1.103 53.908 53.050 -0.408 0.000 0.900 479 N CB -0.238 37.829 38.487 -0.699 0.000 0.961 479 N HN 0.690 nan 8.380 nan 0.000 0.443 480 H N -0.673 118.418 119.070 0.035 0.000 2.501 480 H HA 0.467 5.024 4.556 0.000 0.000 0.281 480 H C 0.364 175.746 175.328 0.091 0.000 0.988 480 H CA 0.435 56.523 56.048 0.067 0.000 1.232 480 H CB 1.033 30.844 29.762 0.082 0.000 1.455 480 H HN 0.056 nan 8.280 nan 0.000 0.501 481 A N 0.770 123.760 122.820 0.285 0.000 2.555 481 A HA 0.493 4.813 4.320 0.000 0.000 0.297 481 A C -1.637 176.152 177.584 0.341 0.000 1.060 481 A CA -0.627 51.518 52.037 0.179 0.000 0.710 481 A CB 0.942 20.007 19.000 0.108 0.000 1.282 481 A HN 0.225 nan 8.150 nan 0.000 0.399 482 F N -1.053 118.974 119.950 0.128 0.000 2.741 482 F HA 0.894 5.421 4.527 0.001 0.000 0.313 482 F C -0.668 175.166 175.800 0.057 0.000 1.153 482 F CA -0.732 57.356 58.000 0.146 0.000 0.931 482 F CB 1.367 40.485 39.000 0.196 0.000 1.335 482 F HN 0.402 nan 8.300 nan 0.000 0.460 483 T N 2.802 117.495 114.554 0.231 0.000 2.848 483 T HA 0.635 4.985 4.350 0.000 0.000 0.285 483 T C -1.833 173.023 174.700 0.260 0.000 0.995 483 T CA -0.393 61.775 62.100 0.113 0.000 0.970 483 T CB 1.612 70.464 68.868 -0.026 0.000 0.976 483 T HN 0.772 nan 8.240 nan 0.000 0.441 484 L N 4.667 126.011 121.223 0.201 0.000 2.349 484 L HA 0.800 5.140 4.340 0.000 0.000 0.278 484 L C -1.279 175.590 176.870 -0.002 0.000 0.996 484 L CA -0.523 54.333 54.840 0.027 0.000 0.825 484 L CB 1.412 43.395 42.059 -0.126 0.000 1.243 484 L HN 0.476 nan 8.230 nan 0.000 0.412 485 V N 4.205 124.117 119.914 -0.003 0.000 2.604 485 V HA 1.014 5.134 4.120 0.000 0.000 0.305 485 V C -0.160 175.898 176.094 -0.059 0.000 1.043 485 V CA -0.109 62.155 62.300 -0.061 0.000 0.888 485 V CB 1.289 33.127 31.823 0.025 0.000 0.995 485 V HN 1.022 nan 8.190 nan 0.000 0.429 486 A N 2.739 125.482 122.820 -0.129 0.000 2.610 486 A HA 0.854 5.175 4.320 0.000 0.000 0.291 486 A C -0.763 176.818 177.584 -0.005 0.000 1.086 486 A CA -0.571 51.457 52.037 -0.015 0.000 0.677 486 A CB 1.896 20.905 19.000 0.015 0.000 1.278 486 A HN 0.637 nan 8.150 nan 0.000 0.414 487 S N 0.002 115.778 115.700 0.126 0.000 2.462 487 S HA 0.671 5.141 4.470 0.000 0.000 0.294 487 S C -0.235 174.454 174.600 0.149 0.000 1.144 487 S CA -0.249 58.054 58.200 0.171 0.000 1.088 487 S CB 1.183 64.511 63.200 0.213 0.000 1.009 487 S HN 1.776 nan 8.310 nan 0.000 0.484 488 V N 0.853 120.854 119.914 0.145 0.000 2.789 488 V HA 0.891 5.011 4.120 0.000 0.000 0.311 488 V C -0.633 175.520 176.094 0.097 0.000 1.073 488 V CA -0.493 61.870 62.300 0.106 0.000 0.921 488 V CB 1.894 33.754 31.823 0.062 0.000 1.009 488 V HN 0.696 nan 8.190 nan 0.000 0.426 489 T N 5.306 119.844 114.554 -0.026 0.000 2.881 489 T HA 0.664 5.014 4.350 0.000 0.000 0.290 489 T C -0.505 173.935 174.700 -0.433 0.000 1.000 489 T CA -0.143 61.876 62.100 -0.135 0.000 0.978 489 T CB 1.360 70.160 68.868 -0.114 0.000 0.997 489 T HN 0.702 nan 8.240 nan 0.000 0.443 490 I N 3.435 123.768 120.570 -0.394 0.000 2.336 490 I HA 0.295 4.466 4.170 0.000 0.000 0.292 490 I C 1.019 176.928 176.117 -0.346 0.000 0.991 490 I CA -0.691 60.289 61.300 -0.533 0.000 1.227 490 I CB 1.097 38.611 38.000 -0.810 0.000 1.366 490 I HN 0.761 nan 8.210 nan 0.000 0.466 491 H N 4.335 123.402 119.070 -0.004 0.000 2.582 491 H HA 0.305 4.861 4.556 0.000 0.000 0.269 491 H C -0.209 175.176 175.328 0.095 0.000 0.962 491 H CA 0.423 56.506 56.048 0.057 0.000 1.230 491 H CB 0.589 30.378 29.762 0.044 0.000 1.445 491 H HN 0.550 nan 8.280 nan 0.000 0.528 492 E N 1.000 121.318 120.200 0.198 0.000 2.314 492 E HA 0.304 4.655 4.350 0.000 0.000 0.272 492 E C -0.764 175.983 176.600 0.245 0.000 0.884 492 E CA -0.707 55.815 56.400 0.203 0.000 0.753 492 E CB 3.520 33.325 29.700 0.174 0.000 1.213 492 E HN -0.187 nan 8.360 nan 0.000 0.432 493 V N 3.909 123.972 119.914 0.249 0.000 2.585 493 V HA 0.117 4.237 4.120 0.000 0.000 0.296 493 V C -1.564 174.650 176.094 0.200 0.000 1.035 493 V CA -0.791 61.666 62.300 0.261 0.000 1.084 493 V CB -0.142 31.761 31.823 0.134 0.000 0.953 493 V HN 0.586 nan 8.190 nan 0.000 0.483 494 P HA 0.257 nan 4.420 nan 0.000 0.278 494 P C 0.342 177.663 177.300 0.034 0.000 1.258 494 P CA -0.793 62.354 63.100 0.079 0.000 0.811 494 P CB 1.447 33.107 31.700 -0.067 0.000 1.063 495 K N 0.199 120.606 120.400 0.013 0.000 2.148 495 K HA 0.058 4.378 4.320 0.000 0.000 0.204 495 K C 0.860 177.457 176.600 -0.006 0.000 1.050 495 K CA 1.356 57.649 56.287 0.009 0.000 0.942 495 K CB -0.356 32.150 32.500 0.010 0.000 0.724 495 K HN 0.683 nan 8.250 nan 0.000 0.446 496 G N -0.740 108.041 108.800 -0.032 0.000 2.706 496 G HA2 0.536 4.496 3.960 0.000 0.000 0.307 496 G HA3 0.536 4.496 3.960 0.000 0.000 0.307 496 G C -1.612 173.231 174.900 -0.096 0.000 1.307 496 G CA -0.513 44.564 45.100 -0.040 0.000 0.790 496 G HN 0.217 nan 8.290 nan 0.000 0.503 497 A N -0.181 122.590 122.820 -0.082 0.000 2.524 497 A HA 0.573 4.893 4.320 0.000 0.000 0.250 497 A C 0.424 177.882 177.584 -0.211 0.000 1.078 497 A CA 0.641 52.599 52.037 -0.132 0.000 0.761 497 A CB -0.249 18.721 19.000 -0.050 0.000 1.012 497 A HN 1.121 nan 8.150 nan 0.000 0.500 498 S N 3.878 119.309 115.700 -0.449 0.000 2.548 498 S HA 0.734 5.204 4.470 0.000 0.000 0.286 498 S C -2.880 171.474 174.600 -0.411 0.000 1.098 498 S CA -1.056 56.863 58.200 -0.468 0.000 0.930 498 S CB 2.096 64.922 63.200 -0.624 0.000 1.070 498 S HN 0.692 nan 8.310 nan 0.000 0.480 499 P HA 0.402 nan 4.420 nan 0.000 0.281 499 P C -0.297 177.028 177.300 0.041 0.000 1.249 499 P CA -0.487 62.496 63.100 -0.194 0.000 0.810 499 P CB 1.181 32.436 31.700 -0.743 0.000 1.008 500 L N 0.975 122.289 121.223 0.151 0.000 2.600 500 L HA 0.362 4.703 4.340 0.000 0.000 0.213 500 L C 0.337 177.236 176.870 0.048 0.000 1.045 500 L CA 0.311 55.223 54.840 0.119 0.000 0.863 500 L CB 0.312 42.438 42.059 0.112 0.000 1.189 500 L HN 0.255 nan 8.230 nan 0.000 0.484 501 L N -0.647 120.573 121.223 -0.004 0.000 2.592 501 L HA 0.753 5.093 4.340 0.000 0.000 0.258 501 L C -1.023 175.545 176.870 -0.503 0.000 0.926 501 L CA 0.034 54.738 54.840 -0.227 0.000 0.885 501 L CB 1.968 43.949 42.059 -0.131 0.000 1.380 501 L HN 0.013 nan 8.230 nan 0.000 0.415 502 G N 2.239 110.460 108.800 -0.964 0.000 2.356 502 G HA2 0.693 4.653 3.960 0.000 0.000 0.294 502 G HA3 0.693 4.653 3.960 0.000 0.000 0.294 502 G C -2.096 172.516 174.900 -0.480 0.000 1.423 502 G CA -0.147 44.484 45.100 -0.781 0.000 0.806 502 G HN 0.947 nan 8.290 nan 0.000 0.527 503 A N 0.132 122.913 122.820 -0.066 0.000 2.258 503 A HA 0.798 5.118 4.320 0.000 0.000 0.316 503 A C 0.257 177.811 177.584 -0.050 0.000 1.279 503 A CA 0.033 52.012 52.037 -0.097 0.000 0.876 503 A CB 1.199 20.146 19.000 -0.088 0.000 1.170 503 A HN 1.587 nan 8.150 nan 0.000 0.520 504 S N 2.001 117.597 115.700 -0.174 0.000 2.508 504 S HA 0.498 4.968 4.470 0.000 0.000 0.284 504 S C 0.779 175.229 174.600 -0.250 0.000 1.192 504 S CA -0.629 57.462 58.200 -0.182 0.000 1.070 504 S CB 0.391 63.304 63.200 -0.479 0.000 1.004 504 S HN 0.595 nan 8.310 nan 0.000 0.493 505 L N 2.615 123.755 121.223 -0.138 0.000 2.529 505 L HA 0.259 4.599 4.340 0.000 0.000 0.223 505 L C 0.285 177.103 176.870 -0.087 0.000 1.113 505 L CA 0.058 54.826 54.840 -0.120 0.000 0.861 505 L CB -0.124 41.888 42.059 -0.078 0.000 1.012 505 L HN 0.671 nan 8.230 nan 0.000 0.461 506 D N -2.740 117.620 120.400 -0.068 0.000 2.585 506 D HA 0.103 4.744 4.640 0.000 0.000 0.254 506 D C 0.884 177.219 176.300 0.058 0.000 1.067 506 D CA -0.040 53.947 54.000 -0.022 0.000 1.090 506 D CB 0.868 41.646 40.800 -0.036 0.000 1.408 506 D HN -0.136 nan 8.370 nan 0.000 0.554 507 S N -0.637 115.098 115.700 0.057 0.000 2.423 507 S HA -0.166 4.304 4.470 0.000 0.000 0.231 507 S C 1.672 176.333 174.600 0.101 0.000 1.014 507 S CA 1.435 59.693 58.200 0.096 0.000 0.965 507 S CB -0.793 62.414 63.200 0.011 0.000 0.785 507 S HN 0.581 nan 8.310 nan 0.000 0.495 508 S N 0.317 116.024 115.700 0.011 0.000 2.458 508 S HA 0.457 4.927 4.470 0.000 0.000 0.223 508 S C 1.778 176.265 174.600 -0.189 0.000 1.019 508 S CA 0.663 58.806 58.200 -0.096 0.000 0.937 508 S CB -0.552 62.548 63.200 -0.167 0.000 0.788 508 S HN 1.496 nan 8.310 nan 0.000 0.511 509 G N 0.261 108.980 108.800 -0.134 0.000 2.176 509 G HA2 -0.163 3.797 3.960 0.000 0.000 0.232 509 G HA3 -0.163 3.797 3.960 0.000 0.000 0.232 509 G C 0.940 175.631 174.900 -0.347 0.000 0.986 509 G CA 0.136 45.077 45.100 -0.265 0.000 0.643 509 G HN 0.982 nan 8.290 nan 0.000 0.522 510 G N -0.103 108.511 108.800 -0.309 0.000 2.448 510 G HA2 0.172 4.132 3.960 0.000 0.000 0.218 510 G HA3 0.172 4.132 3.960 0.000 0.000 0.218 510 G C 0.738 175.575 174.900 -0.105 0.000 1.135 510 G CA 1.207 46.173 45.100 -0.224 0.000 0.784 510 G HN 0.559 nan 8.290 nan 0.000 0.543 511 K N 0.918 121.269 120.400 -0.081 0.000 2.293 511 K HA 0.403 4.724 4.320 0.000 0.000 0.267 511 K C -0.648 175.941 176.600 -0.019 0.000 1.010 511 K CA -0.416 55.847 56.287 -0.041 0.000 0.875 511 K CB 0.599 33.074 32.500 -0.042 0.000 1.106 511 K HN 0.016 nan 8.250 nan 0.000 0.450 512 K N 3.494 123.905 120.400 0.018 0.000 2.208 512 K HA 0.218 4.538 4.320 0.000 0.000 0.247 512 K C 0.462 177.088 176.600 0.043 0.000 0.953 512 K CA -0.742 55.581 56.287 0.061 0.000 0.837 512 K CB 1.758 34.337 32.500 0.131 0.000 1.131 512 K HN 0.306 nan 8.250 nan 0.000 0.431 513 L N 1.894 123.144 121.223 0.045 0.000 2.145 513 L HA 0.295 4.635 4.340 0.000 0.000 0.201 513 L C -0.458 176.464 176.870 0.087 0.000 1.075 513 L CA 1.311 56.184 54.840 0.055 0.000 0.773 513 L CB 0.289 42.378 42.059 0.051 0.000 0.936 513 L HN 0.564 nan 8.230 nan 0.000 0.451 514 L N -0.550 120.737 121.223 0.107 0.000 2.565 514 L HA 0.746 5.086 4.340 0.000 0.000 0.261 514 L C -0.663 176.238 176.870 0.053 0.000 0.932 514 L CA 0.486 55.369 54.840 0.072 0.000 0.878 514 L CB 1.479 43.621 42.059 0.138 0.000 1.333 514 L HN 0.168 nan 8.230 nan 0.000 0.409 515 G N 2.827 111.606 108.800 -0.035 0.000 2.606 515 G HA2 0.611 4.571 3.960 0.000 0.000 0.300 515 G HA3 0.611 4.571 3.960 0.000 0.000 0.300 515 G C -2.617 172.242 174.900 -0.069 0.000 1.360 515 G CA -0.560 44.532 45.100 -0.014 0.000 0.783 515 G HN 0.838 nan 8.290 nan 0.000 0.484 516 L N 0.202 121.419 121.223 -0.011 0.000 2.470 516 L HA 0.840 5.181 4.340 0.000 0.000 0.268 516 L C -0.387 176.543 176.870 0.100 0.000 0.964 516 L CA -0.196 54.640 54.840 -0.008 0.000 0.839 516 L CB 1.987 43.990 42.059 -0.093 0.000 1.276 516 L HN 0.607 nan 8.230 nan 0.000 0.403 517 S N 2.501 118.285 115.700 0.139 0.000 2.715 517 S HA 0.827 5.297 4.470 0.000 0.000 0.307 517 S C -1.593 173.177 174.600 0.283 0.000 1.119 517 S CA -0.357 57.932 58.200 0.147 0.000 0.937 517 S CB 1.691 64.915 63.200 0.040 0.000 1.150 517 S HN 0.592 nan 8.310 nan 0.000 0.521 518 Y N -0.310 120.023 120.300 0.054 0.000 2.553 518 Y HA 0.813 5.363 4.550 0.000 0.000 0.347 518 Y C -1.041 174.908 175.900 0.082 0.000 1.019 518 Y CA -1.206 56.902 58.100 0.014 0.000 1.032 518 Y CB 0.941 39.111 38.460 -0.484 0.000 1.284 518 Y HN 0.664 nan 8.280 nan 0.000 0.466 519 D N 0.263 120.826 120.400 0.272 0.000 2.585 519 D HA 0.226 4.866 4.640 0.000 0.000 0.254 519 D C 0.344 176.745 176.300 0.169 0.000 1.067 519 D CA -1.045 53.023 54.000 0.115 0.000 1.090 519 D CB 1.395 42.236 40.800 0.069 0.000 1.408 519 D HN 0.720 nan 8.370 nan 0.000 0.554 520 K N -0.414 120.014 120.400 0.047 0.000 2.362 520 K HA -0.056 4.264 4.320 0.000 0.000 0.200 520 K C 0.914 177.484 176.600 -0.049 0.000 1.046 520 K CA 0.688 56.979 56.287 0.006 0.000 0.952 520 K CB -0.064 32.442 32.500 0.010 0.000 0.753 520 K HN 0.257 nan 8.250 nan 0.000 0.466 521 R N 0.238 120.712 120.500 -0.043 0.000 2.356 521 R HA 0.119 4.459 4.340 0.000 0.000 0.234 521 R C -0.399 175.822 176.300 -0.131 0.000 0.929 521 R CA -0.040 56.033 56.100 -0.045 0.000 1.084 521 R CB -0.186 30.100 30.300 -0.024 0.000 1.105 521 R HN 0.360 nan 8.270 nan 0.000 0.515 522 H N -0.476 118.316 119.070 -0.462 0.000 2.936 522 H HA -0.165 4.392 4.556 0.000 0.000 0.276 522 H C -0.485 174.268 175.328 -0.957 0.000 1.216 522 H CA 0.773 56.077 56.048 -1.240 0.000 1.132 522 H CB -1.178 27.940 29.762 -1.075 0.000 1.303 522 H HN 0.433 nan 8.280 nan 0.000 0.370 523 Q N -0.610 119.050 119.800 -0.233 0.000 2.297 523 Q HA 0.317 4.658 4.340 0.000 0.000 0.268 523 Q C 0.053 176.169 176.000 0.193 0.000 1.045 523 Q CA -0.739 55.025 55.803 -0.066 0.000 0.861 523 Q CB 1.521 30.274 28.738 0.026 0.000 1.344 523 Q HN 0.172 nan 8.270 nan 0.000 0.452 524 W N 0.846 122.326 121.300 0.300 0.000 2.303 524 W HA 0.263 4.923 4.660 0.000 0.000 0.334 524 W C 0.177 176.768 176.519 0.120 0.000 1.197 524 W CA -0.408 57.058 57.345 0.201 0.000 1.262 524 W CB 0.840 30.360 29.460 0.100 0.000 1.153 524 W HN 0.291 nan 8.180 nan 0.000 0.596 525 Q N 3.412 123.422 119.800 0.351 0.000 2.771 525 Q HA 0.200 4.541 4.340 0.000 0.000 0.247 525 Q C -2.365 173.691 176.000 0.093 0.000 0.986 525 Q CA -1.875 54.037 55.803 0.181 0.000 0.713 525 Q CB 1.535 30.349 28.738 0.127 0.000 1.241 525 Q HN 0.018 nan 8.270 nan 0.000 0.488 526 P HA 0.205 nan 4.420 nan 0.000 0.275 526 P C -0.485 176.617 177.300 -0.329 0.000 1.227 526 P CA -0.013 62.962 63.100 -0.209 0.000 0.781 526 P CB 1.178 32.736 31.700 -0.236 0.000 0.906 527 I N 3.661 123.974 120.570 -0.428 0.000 2.410 527 I HA 0.273 4.444 4.170 0.000 0.000 0.286 527 I C -0.443 175.447 176.117 -0.377 0.000 1.009 527 I CA -0.795 60.351 61.300 -0.257 0.000 1.111 527 I CB 1.092 39.060 38.000 -0.054 0.000 1.262 527 I HN 0.258 nan 8.210 nan 0.000 0.443 528 Y N 5.171 125.491 120.300 0.033 0.000 2.491 528 Y HA 0.512 5.062 4.550 0.000 0.000 0.334 528 Y C 1.269 177.181 175.900 0.020 0.000 0.969 528 Y CA -0.187 57.924 58.100 0.019 0.000 1.241 528 Y CB 1.192 39.653 38.460 0.001 0.000 1.105 528 Y HN 0.883 nan 8.280 nan 0.000 0.503 529 G N 1.970 110.842 108.800 0.121 0.000 2.685 529 G HA2 -0.433 3.527 3.960 0.000 0.000 0.329 529 G HA3 -0.433 3.527 3.960 0.000 0.000 0.329 529 G C 1.247 176.184 174.900 0.062 0.000 1.271 529 G CA 1.044 46.191 45.100 0.078 0.000 1.003 529 G HN 0.933 nan 8.290 nan 0.000 0.549 530 S N -0.574 115.157 115.700 0.052 0.000 2.557 530 S HA 0.412 4.882 4.470 0.000 0.000 0.223 530 S C 0.875 175.503 174.600 0.047 0.000 0.969 530 S CA 1.097 59.320 58.200 0.038 0.000 0.927 530 S CB 0.121 63.334 63.200 0.022 0.000 0.806 530 S HN 0.902 nan 8.310 nan 0.000 0.489 531 T N 5.120 119.716 114.554 0.071 0.000 2.932 531 T HA 0.300 4.650 4.350 0.000 0.000 0.312 531 T C -2.467 172.278 174.700 0.076 0.000 1.071 531 T CA -0.541 61.604 62.100 0.075 0.000 1.128 531 T CB 0.219 69.153 68.868 0.110 0.000 0.984 531 T HN 0.253 nan 8.240 nan 0.000 0.549 532 P HA 0.197 nan 4.420 nan 0.000 0.268 532 P C -0.793 176.555 177.300 0.080 0.000 1.205 532 P CA -0.367 62.767 63.100 0.055 0.000 0.771 532 P CB 0.339 32.063 31.700 0.040 0.000 0.858 533 V N 3.401 123.359 119.914 0.074 0.000 2.465 533 V HA 0.223 4.343 4.120 0.000 0.000 0.279 533 V C 0.474 176.620 176.094 0.086 0.000 1.045 533 V CA 0.179 62.533 62.300 0.090 0.000 0.938 533 V CB 1.153 33.018 31.823 0.068 0.000 0.986 533 V HN 0.536 nan 8.190 nan 0.000 0.467 534 T N 7.504 122.124 114.554 0.110 0.000 2.788 534 T HA 0.394 4.744 4.350 0.000 0.000 0.296 534 T C -2.505 172.262 174.700 0.112 0.000 1.009 534 T CA -1.038 61.119 62.100 0.095 0.000 0.949 534 T CB 1.420 70.341 68.868 0.088 0.000 0.946 534 T HN 0.443 nan 8.240 nan 0.000 0.453 535 P HA 0.365 nan 4.420 nan 0.000 0.269 535 P C -0.192 177.181 177.300 0.123 0.000 1.209 535 P CA -0.078 63.093 63.100 0.120 0.000 0.776 535 P CB 0.651 32.405 31.700 0.090 0.000 0.876 536 T N 0.190 114.844 114.554 0.167 0.000 2.769 536 T HA 0.583 4.934 4.350 0.000 0.000 0.306 536 T C -0.151 174.682 174.700 0.221 0.000 1.400 536 T CA 0.475 62.671 62.100 0.161 0.000 1.007 536 T CB 0.652 69.610 68.868 0.150 0.000 1.392 536 T HN 0.737 nan 8.240 nan 0.000 0.500 537 G N 1.705 110.616 108.800 0.185 0.000 2.641 537 G HA2 0.058 4.018 3.960 0.000 0.000 0.254 537 G HA3 0.058 4.018 3.960 0.000 0.000 0.254 537 G C -0.151 174.798 174.900 0.081 0.000 1.315 537 G CA 0.224 45.456 45.100 0.221 0.000 0.907 537 G HN 1.463 nan 8.290 nan 0.000 0.572 538 S N -0.408 115.311 115.700 0.032 0.000 2.535 538 S HA 0.698 5.169 4.470 0.000 0.000 0.272 538 S C -1.021 173.441 174.600 -0.230 0.000 1.149 538 S CA 0.231 58.319 58.200 -0.186 0.000 0.888 538 S CB 0.839 63.985 63.200 -0.089 0.000 1.110 538 S HN 1.479 nan 8.310 nan 0.000 0.463 539 W N 2.347 123.393 121.300 -0.423 0.000 2.962 539 W HA 0.752 5.412 4.660 0.000 0.000 0.341 539 W C -1.052 175.503 176.519 0.059 0.000 1.155 539 W CA -0.812 56.330 57.345 -0.338 0.000 1.165 539 W CB 0.585 29.404 29.460 -1.068 0.000 1.435 539 W HN 0.431 nan 8.180 nan 0.000 0.546 540 E N 2.572 123.110 120.200 0.564 0.000 2.238 540 E HA 0.298 4.648 4.350 0.000 0.000 0.267 540 E C -0.405 176.542 176.600 0.578 0.000 0.887 540 E CA -1.342 55.290 56.400 0.386 0.000 0.769 540 E CB 3.001 32.848 29.700 0.245 0.000 1.187 540 E HN 0.562 nan 8.360 nan 0.000 0.416 541 M N 1.105 120.993 119.600 0.480 0.000 2.248 541 M HA 0.193 4.673 4.480 0.000 0.000 0.345 541 M C 0.919 177.363 176.300 0.241 0.000 1.243 541 M CA 1.699 57.236 55.300 0.396 0.000 1.090 541 M CB 0.046 32.846 32.600 0.334 0.000 1.683 541 M HN 0.817 nan 8.290 nan 0.000 0.450 542 G N 3.396 112.300 108.800 0.174 0.000 2.205 542 G HA2 -0.309 3.652 3.960 0.000 0.000 0.261 542 G HA3 -0.309 3.652 3.960 0.000 0.000 0.261 542 G C 0.048 174.990 174.900 0.070 0.000 0.980 542 G CA 0.655 45.833 45.100 0.130 0.000 0.632 542 G HN 0.760 nan 8.290 nan 0.000 0.533 543 K N 0.764 121.191 120.400 0.045 0.000 2.201 543 K HA 0.509 4.829 4.320 0.000 0.000 0.278 543 K C 0.625 177.090 176.600 -0.225 0.000 1.027 543 K CA -0.881 55.336 56.287 -0.117 0.000 0.909 543 K CB 0.469 32.830 32.500 -0.231 0.000 1.062 543 K HN 0.256 nan 8.250 nan 0.000 0.465 544 R N 4.173 124.570 120.500 -0.173 0.000 2.267 544 R HA 0.103 4.443 4.340 0.000 0.000 0.319 544 R C -1.323 174.904 176.300 -0.121 0.000 1.067 544 R CA -0.070 55.989 56.100 -0.069 0.000 0.936 544 R CB 0.290 30.601 30.300 0.018 0.000 1.006 544 R HN 0.557 nan 8.270 nan 0.000 0.452 545 Y N 2.281 122.696 120.300 0.192 0.000 2.446 545 Y HA 0.225 4.775 4.550 0.000 0.000 0.338 545 Y C 0.249 176.275 175.900 0.210 0.000 1.055 545 Y CA -0.710 57.529 58.100 0.232 0.000 1.101 545 Y CB 1.542 40.156 38.460 0.256 0.000 1.221 545 Y HN 0.510 nan 8.280 nan 0.000 0.460 546 H N 2.987 122.242 119.070 0.308 0.000 2.594 546 H HA 0.462 5.018 4.556 0.000 0.000 0.304 546 H C -1.404 173.972 175.328 0.079 0.000 1.068 546 H CA -0.370 55.807 56.048 0.214 0.000 1.308 546 H CB 0.823 30.801 29.762 0.359 0.000 1.409 546 H HN 0.435 nan 8.280 nan 0.000 0.460 547 V N 6.658 126.393 119.914 -0.298 0.000 2.417 547 V HA 0.225 4.345 4.120 0.000 0.000 0.291 547 V C -0.164 175.738 176.094 -0.321 0.000 1.024 547 V CA -0.717 61.417 62.300 -0.278 0.000 0.861 547 V CB 1.606 33.294 31.823 -0.224 0.000 0.985 547 V HN 0.479 nan 8.190 nan 0.000 0.436 548 V N 6.440 126.255 119.914 -0.165 0.000 2.531 548 V HA 0.507 4.627 4.120 0.000 0.000 0.301 548 V C -0.401 175.713 176.094 0.033 0.000 1.034 548 V CA -0.490 61.755 62.300 -0.090 0.000 0.865 548 V CB 1.848 33.596 31.823 -0.125 0.000 0.995 548 V HN 0.653 nan 8.190 nan 0.000 0.424 549 L N 4.984 126.215 121.223 0.013 0.000 2.313 549 L HA 0.759 5.099 4.340 0.000 0.000 0.283 549 L C 0.236 177.088 176.870 -0.030 0.000 1.013 549 L CA -0.302 54.561 54.840 0.039 0.000 0.816 549 L CB 2.053 44.168 42.059 0.093 0.000 1.236 549 L HN 0.789 nan 8.230 nan 0.000 0.419 550 T N 0.794 115.301 114.554 -0.078 0.000 2.887 550 T HA 0.714 5.064 4.350 0.000 0.000 0.288 550 T C -0.540 173.923 174.700 -0.394 0.000 1.021 550 T CA -0.763 61.185 62.100 -0.254 0.000 1.000 550 T CB 2.475 71.285 68.868 -0.097 0.000 1.034 550 T HN 0.446 nan 8.240 nan 0.000 0.467 551 M N 2.347 121.552 119.600 -0.658 0.000 2.224 551 M HA 0.693 5.173 4.480 0.000 0.000 0.281 551 M C -1.847 174.286 176.300 -0.279 0.000 1.025 551 M CA -0.402 54.620 55.300 -0.462 0.000 0.954 551 M CB 1.424 33.672 32.600 -0.587 0.000 1.639 551 M HN 1.209 nan 8.290 nan 0.000 0.461 552 A N 4.050 126.791 122.820 -0.131 0.000 2.594 552 A HA 0.604 4.925 4.320 0.000 0.000 0.295 552 A C -0.046 177.522 177.584 -0.027 0.000 1.071 552 A CA -0.399 51.605 52.037 -0.056 0.000 0.685 552 A CB 1.069 20.041 19.000 -0.047 0.000 1.285 552 A HN 0.933 nan 8.150 nan 0.000 0.405 553 N N 0.515 119.217 118.700 0.003 0.000 2.707 553 N HA -0.216 4.524 4.740 0.000 0.000 0.253 553 N C 0.269 175.779 175.510 -0.001 0.000 0.998 553 N CA 1.692 54.747 53.050 0.009 0.000 0.751 553 N CB -1.330 37.159 38.487 0.002 0.000 0.920 553 N HN 0.828 nan 8.380 nan 0.000 0.539 554 K N -2.757 117.642 120.400 -0.002 0.000 3.349 554 K HA -0.230 4.090 4.320 0.000 0.000 0.310 554 K C -0.339 176.255 176.600 -0.010 0.000 1.267 554 K CA 1.448 57.731 56.287 -0.006 0.000 0.920 554 K CB -1.576 30.923 32.500 -0.001 0.000 1.240 554 K HN 0.533 nan 8.250 nan 0.000 0.453 555 I N 0.297 120.854 120.570 -0.020 0.000 2.474 555 I HA 0.399 4.569 4.170 0.000 0.000 0.294 555 I C 0.651 176.754 176.117 -0.023 0.000 1.005 555 I CA -0.646 60.640 61.300 -0.023 0.000 1.113 555 I CB 2.061 40.040 38.000 -0.035 0.000 1.289 555 I HN 0.089 nan 8.210 nan 0.000 0.436 556 G N 3.057 111.871 108.800 0.023 0.000 2.452 556 G HA2 0.717 4.677 3.960 0.000 0.000 0.324 556 G HA3 0.717 4.677 3.960 0.000 0.000 0.324 556 G C -1.215 173.762 174.900 0.128 0.000 1.214 556 G CA -0.364 44.775 45.100 0.065 0.000 0.947 556 G HN 0.498 nan 8.290 nan 0.000 0.478 557 S N -0.627 115.125 115.700 0.087 0.000 2.541 557 S HA 0.659 5.129 4.470 0.000 0.000 0.280 557 S C -0.746 173.867 174.600 0.021 0.000 1.112 557 S CA -0.542 57.682 58.200 0.039 0.000 0.925 557 S CB 2.145 65.316 63.200 -0.047 0.000 1.067 557 S HN 0.556 nan 8.310 nan 0.000 0.479 558 V N 3.214 123.080 119.914 -0.081 0.000 2.487 558 V HA 0.501 4.621 4.120 0.000 0.000 0.298 558 V C -1.656 174.280 176.094 -0.264 0.000 1.028 558 V CA -0.612 61.624 62.300 -0.107 0.000 0.860 558 V CB 0.965 32.703 31.823 -0.141 0.000 0.991 558 V HN 0.858 nan 8.190 nan 0.000 0.427 559 Y N 4.492 124.709 120.300 -0.139 0.000 2.393 559 Y HA 0.658 5.208 4.550 0.000 0.000 0.341 559 Y C -0.034 175.733 175.900 -0.222 0.000 0.988 559 Y CA -1.157 56.855 58.100 -0.146 0.000 1.078 559 Y CB 1.797 40.196 38.460 -0.102 0.000 1.203 559 Y HN 0.336 nan 8.280 nan 0.000 0.453 560 I N 3.280 123.788 120.570 -0.104 0.000 2.406 560 I HA 0.197 4.367 4.170 0.000 0.000 0.290 560 I C -0.407 175.661 176.117 -0.081 0.000 0.999 560 I CA -0.851 60.345 61.300 -0.173 0.000 1.124 560 I CB 1.493 39.263 38.000 -0.383 0.000 1.289 560 I HN 0.734 nan 8.210 nan 0.000 0.441 561 D N 5.236 125.598 120.400 -0.063 0.000 2.751 561 D HA -0.186 4.454 4.640 0.000 0.000 0.233 561 D C 1.250 176.963 176.300 -0.977 0.000 1.149 561 D CA 1.635 55.303 54.000 -0.553 0.000 0.682 561 D CB -0.962 39.702 40.800 -0.226 0.000 1.068 561 D HN 1.139 nan 8.370 nan 0.000 0.429 562 G N -1.253 107.297 108.800 -0.416 0.000 2.179 562 G HA2 -0.315 3.646 3.960 0.000 0.000 0.260 562 G HA3 -0.315 3.646 3.960 0.000 0.000 0.260 562 G C -0.053 174.840 174.900 -0.012 0.000 0.977 562 G CA 0.444 45.401 45.100 -0.238 0.000 0.641 562 G HN 0.366 nan 8.290 nan 0.000 0.533 563 E N 0.764 120.975 120.200 0.019 0.000 2.210 563 E HA 0.496 4.847 4.350 0.000 0.000 0.266 563 E C -2.556 174.059 176.600 0.025 0.000 0.883 563 E CA -2.313 54.125 56.400 0.064 0.000 0.761 563 E CB 1.911 31.602 29.700 -0.014 0.000 1.156 563 E HN 0.090 nan 8.360 nan 0.000 0.412 564 P HA 0.049 nan 4.420 nan 0.000 0.266 564 P C 0.116 177.282 177.300 -0.222 0.000 1.195 564 P CA 0.030 62.858 63.100 -0.453 0.000 0.768 564 P CB 0.546 31.999 31.700 -0.412 0.000 0.838 565 L N 1.667 122.763 121.223 -0.212 0.000 2.439 565 L HA 0.108 4.448 4.340 0.000 0.000 0.269 565 L C 1.315 178.154 176.870 -0.052 0.000 1.179 565 L CA -0.176 54.617 54.840 -0.079 0.000 0.828 565 L CB 0.036 42.071 42.059 -0.041 0.000 1.106 565 L HN 0.448 nan 8.230 nan 0.000 0.467 566 E N 1.196 121.393 120.200 -0.004 0.000 2.465 566 E HA 0.104 4.454 4.350 0.000 0.000 0.260 566 E C 0.869 177.461 176.600 -0.013 0.000 0.980 566 E CA 0.884 57.278 56.400 -0.010 0.000 0.927 566 E CB 0.338 30.048 29.700 0.016 0.000 0.934 566 E HN 0.779 nan 8.360 nan 0.000 0.459 567 G N 2.951 111.714 108.800 -0.062 0.000 2.157 567 G HA2 -0.298 3.662 3.960 0.000 0.000 0.248 567 G HA3 -0.298 3.662 3.960 0.000 0.000 0.248 567 G C 0.222 174.970 174.900 -0.254 0.000 0.979 567 G CA 0.374 45.405 45.100 -0.115 0.000 0.650 567 G HN 0.685 nan 8.290 nan 0.000 0.529 568 S N -0.500 115.084 115.700 -0.195 0.000 2.632 568 S HA 0.600 5.070 4.470 0.000 0.000 0.267 568 S C 1.382 175.811 174.600 -0.284 0.000 1.276 568 S CA 1.265 59.323 58.200 -0.236 0.000 0.998 568 S CB 1.240 64.344 63.200 -0.160 0.000 0.953 568 S HN 2.256 nan 8.310 nan 0.000 0.547 569 G N 1.755 110.403 108.800 -0.254 0.000 2.207 569 G HA2 -0.135 3.825 3.960 0.000 0.000 0.216 569 G HA3 -0.135 3.825 3.960 0.000 0.000 0.216 569 G C -0.383 174.390 174.900 -0.211 0.000 1.053 569 G CA 0.054 45.047 45.100 -0.179 0.000 0.764 569 G HN 0.811 nan 8.290 nan 0.000 0.495 570 Q N -0.064 119.551 119.800 -0.309 0.000 2.248 570 Q HA 0.618 4.958 4.340 0.000 0.000 0.263 570 Q C 0.093 176.029 176.000 -0.107 0.000 1.007 570 Q CA -0.703 54.944 55.803 -0.261 0.000 0.877 570 Q CB 1.389 29.855 28.738 -0.453 0.000 1.315 570 Q HN 0.168 nan 8.270 nan 0.000 0.454 571 T N 1.132 115.646 114.554 -0.066 0.000 2.902 571 T HA 0.099 4.449 4.350 0.000 0.000 0.301 571 T C 0.935 175.647 174.700 0.021 0.000 1.012 571 T CA -0.018 62.071 62.100 -0.019 0.000 1.151 571 T CB 0.379 69.236 68.868 -0.019 0.000 0.946 571 T HN 0.563 nan 8.240 nan 0.000 0.542 572 V N 1.242 121.178 119.914 0.036 0.000 3.502 572 V HA 0.444 4.565 4.120 0.000 0.000 0.288 572 V C 0.070 176.183 176.094 0.032 0.000 1.461 572 V CA -0.215 62.121 62.300 0.061 0.000 1.029 572 V CB 0.276 32.154 31.823 0.092 0.000 0.843 572 V HN 0.503 nan 8.190 nan 0.000 0.438 573 V N 2.703 122.625 119.914 0.013 0.000 2.525 573 V HA 0.518 4.638 4.120 0.000 0.000 0.299 573 V C -2.711 173.382 176.094 -0.002 0.000 1.034 573 V CA -1.742 60.558 62.300 -0.001 0.000 0.863 573 V CB 2.026 33.841 31.823 -0.013 0.000 0.999 573 V HN 0.196 nan 8.190 nan 0.000 0.423 574 P HA 0.143 nan 4.420 nan 0.000 0.263 574 P C 0.065 177.365 177.300 -0.001 0.000 1.195 574 P CA 0.032 63.131 63.100 -0.002 0.000 0.762 574 P CB 0.670 32.369 31.700 -0.002 0.000 0.799 575 D N 2.092 122.493 120.400 0.002 0.000 2.311 575 D HA -0.145 4.496 4.640 0.000 0.000 0.212 575 D C 2.005 178.311 176.300 0.009 0.000 0.972 575 D CA 1.734 55.738 54.000 0.006 0.000 0.887 575 D CB -0.297 40.507 40.800 0.007 0.000 0.915 575 D HN 0.577 nan 8.370 nan 0.000 0.497 576 E N 1.021 121.225 120.200 0.007 0.000 2.001 576 E HA 0.008 4.358 4.350 0.000 0.000 0.193 576 E C 1.705 178.311 176.600 0.009 0.000 0.994 576 E CA 1.515 57.920 56.400 0.009 0.000 0.815 576 E CB -0.976 28.728 29.700 0.006 0.000 0.770 576 E HN 0.446 nan 8.360 nan 0.000 0.453 577 R N 0.026 120.527 120.500 0.001 0.000 2.577 577 R HA 0.544 4.884 4.340 0.000 0.000 0.269 577 R C 0.364 176.653 176.300 -0.018 0.000 1.084 577 R CA 0.318 56.415 56.100 -0.005 0.000 1.163 577 R CB -0.109 30.184 30.300 -0.012 0.000 1.100 577 R HN 0.385 nan 8.270 nan 0.000 0.547 578 T N 3.223 117.760 114.554 -0.027 0.000 2.771 578 T HA 0.486 4.836 4.350 0.000 0.000 0.281 578 T C -2.175 172.459 174.700 -0.110 0.000 0.982 578 T CA -0.930 61.125 62.100 -0.076 0.000 0.978 578 T CB 1.486 70.331 68.868 -0.038 0.000 0.930 578 T HN 0.629 nan 8.240 nan 0.000 0.447 579 P HA 0.267 nan 4.420 nan 0.000 0.270 579 P C -0.612 176.570 177.300 -0.198 0.000 1.223 579 P CA -0.249 62.756 63.100 -0.158 0.000 0.785 579 P CB 0.449 32.047 31.700 -0.169 0.000 0.923 580 D N 1.339 121.639 120.400 -0.166 0.000 2.443 580 D HA 0.256 4.896 4.640 0.000 0.000 0.281 580 D C -0.325 175.859 176.300 -0.194 0.000 1.210 580 D CA -0.376 53.517 54.000 -0.177 0.000 0.875 580 D CB -0.439 40.299 40.800 -0.102 0.000 1.125 580 D HN 0.162 nan 8.370 nan 0.000 0.503 581 I N 1.353 121.759 120.570 -0.273 0.000 2.710 581 I HA -0.057 4.113 4.170 0.000 0.000 0.286 581 I C 1.753 177.700 176.117 -0.283 0.000 1.181 581 I CA 0.219 61.325 61.300 -0.323 0.000 1.430 581 I CB 1.248 38.956 38.000 -0.486 0.000 1.367 581 I HN 0.218 nan 8.210 nan 0.000 0.577 582 S N 5.545 121.103 115.700 -0.236 0.000 2.371 582 S HA 0.001 4.471 4.470 0.000 0.000 0.221 582 S C 0.255 174.843 174.600 -0.019 0.000 1.036 582 S CA 0.595 58.749 58.200 -0.076 0.000 0.965 582 S CB 0.055 63.296 63.200 0.068 0.000 0.845 582 S HN 0.818 nan 8.310 nan 0.000 0.475 583 H N -2.475 116.460 119.070 -0.224 0.000 2.950 583 H HA 0.316 4.873 4.556 0.001 0.000 0.307 583 H C -1.773 173.385 175.328 -0.284 0.000 1.403 583 H CA -0.965 54.964 56.048 -0.198 0.000 1.145 583 H CB -0.275 29.496 29.762 0.015 0.000 1.844 583 H HN 0.202 nan 8.280 nan 0.000 0.515 584 F N 1.417 121.443 119.950 0.125 0.000 2.399 584 F HA 0.358 4.886 4.527 0.000 0.000 0.334 584 F C -0.004 175.959 175.800 0.271 0.000 1.097 584 F CA -0.884 57.138 58.000 0.036 0.000 1.076 584 F CB 1.055 40.072 39.000 0.029 0.000 1.162 584 F HN 0.450 nan 8.300 nan 0.000 0.495 585 Y N -0.143 120.366 120.300 0.349 0.000 2.409 585 Y HA 0.829 5.379 4.550 0.000 0.000 0.339 585 Y C -1.364 174.618 175.900 0.138 0.000 1.033 585 Y CA -1.702 56.563 58.100 0.274 0.000 1.094 585 Y CB 1.072 39.695 38.460 0.271 0.000 1.210 585 Y HN 0.289 nan 8.280 nan 0.000 0.456 586 V N 2.666 122.673 119.914 0.155 0.000 2.612 586 V HA 0.607 4.727 4.120 0.000 0.000 0.301 586 V C 0.479 176.453 176.094 -0.200 0.000 1.059 586 V CA -0.551 61.763 62.300 0.024 0.000 0.886 586 V CB 1.042 32.930 31.823 0.108 0.000 1.007 586 V HN 1.358 nan 8.190 nan 0.000 0.426 587 G N 2.942 111.639 108.800 -0.171 0.000 2.160 587 G HA2 0.259 4.220 3.960 0.000 0.000 0.251 587 G HA3 0.259 4.220 3.960 0.000 0.000 0.251 587 G C 0.693 175.343 174.900 -0.416 0.000 1.008 587 G CA 0.355 45.241 45.100 -0.357 0.000 0.724 587 G HN 2.361 nan 8.290 nan 0.000 0.514 588 G N -2.621 106.039 108.800 -0.233 0.000 2.361 588 G HA2 0.320 4.280 3.960 0.000 0.000 0.331 588 G HA3 0.320 4.280 3.960 0.000 0.000 0.331 588 G C -0.030 174.755 174.900 -0.192 0.000 1.324 588 G CA 0.096 45.055 45.100 -0.234 0.000 0.984 588 G HN 0.551 nan 8.290 nan 0.000 0.586 589 Y N 0.368 120.635 120.300 -0.055 0.000 2.500 589 Y HA 0.285 4.835 4.550 0.000 0.000 0.270 589 Y C 1.997 177.891 175.900 -0.009 0.000 1.134 589 Y CA 0.554 58.607 58.100 -0.078 0.000 1.293 589 Y CB 0.392 38.759 38.460 -0.155 0.000 1.063 589 Y HN 0.435 nan 8.280 nan 0.000 0.534 590 K N 1.374 121.835 120.400 0.102 0.000 3.035 590 K HA -0.203 4.117 4.320 0.000 0.000 0.262 590 K C -1.296 175.339 176.600 0.059 0.000 1.024 590 K CA 0.518 56.845 56.287 0.067 0.000 0.748 590 K CB -0.791 31.744 32.500 0.058 0.000 1.247 590 K HN 0.249 nan 8.250 nan 0.000 0.482 591 R N -0.021 120.527 120.500 0.080 0.000 2.500 591 R HA 0.131 4.471 4.340 0.000 0.000 0.299 591 R C 1.182 177.500 176.300 0.030 0.000 1.038 591 R CA 0.135 56.254 56.100 0.031 0.000 0.903 591 R CB 1.426 31.718 30.300 -0.013 0.000 1.177 591 R HN 0.199 nan 8.270 nan 0.000 0.455 592 S N 0.552 116.262 115.700 0.017 0.000 2.474 592 S HA -0.085 4.385 4.470 0.000 0.000 0.235 592 S C 1.586 176.186 174.600 0.000 0.000 0.997 592 S CA 1.091 59.300 58.200 0.015 0.000 0.949 592 S CB 0.093 63.300 63.200 0.012 0.000 0.766 592 S HN 0.700 nan 8.310 nan 0.000 0.517 593 G N 0.925 109.715 108.800 -0.018 0.000 2.650 593 G HA2 0.187 4.148 3.960 0.000 0.000 0.214 593 G HA3 0.187 4.148 3.960 0.000 0.000 0.214 593 G C 0.479 175.349 174.900 -0.051 0.000 1.136 593 G CA -0.013 45.066 45.100 -0.036 0.000 0.789 593 G HN 0.399 nan 8.290 nan 0.000 0.536 594 M N 1.021 120.594 119.600 -0.045 0.000 2.113 594 M HA 0.262 4.742 4.480 0.000 0.000 0.352 594 M C -1.882 174.432 176.300 0.024 0.000 1.170 594 M CA -2.888 52.383 55.300 -0.049 0.000 1.053 594 M CB 1.522 34.064 32.600 -0.096 0.000 1.601 594 M HN -0.151 nan 8.290 nan 0.000 0.459 595 P HA -0.009 nan 4.420 nan 0.000 0.242 595 P C 0.260 177.583 177.300 0.038 0.000 1.197 595 P CA 0.509 63.622 63.100 0.021 0.000 0.765 595 P CB -0.436 31.267 31.700 0.005 0.000 0.936 596 T N -2.213 112.385 114.554 0.072 0.000 2.899 596 T HA 0.304 4.654 4.350 0.000 0.000 0.295 596 T C -0.239 174.485 174.700 0.040 0.000 1.033 596 T CA -0.561 61.570 62.100 0.051 0.000 1.084 596 T CB 1.048 69.956 68.868 0.066 0.000 0.979 596 T HN -0.159 nan 8.240 nan 0.000 0.532 597 D N 1.000 121.412 120.400 0.019 0.000 2.389 597 D HA 0.264 4.904 4.640 0.000 0.000 0.256 597 D C -0.929 175.406 176.300 0.058 0.000 1.239 597 D CA -0.482 53.544 54.000 0.043 0.000 0.925 597 D CB 0.968 41.797 40.800 0.049 0.000 1.145 597 D HN 0.469 nan 8.370 nan 0.000 0.542 598 S N 3.689 119.430 115.700 0.069 0.000 2.411 598 S HA 0.365 4.836 4.470 0.000 0.000 0.294 598 S C 0.240 174.949 174.600 0.182 0.000 1.115 598 S CA -0.709 57.579 58.200 0.146 0.000 1.071 598 S CB 0.852 64.107 63.200 0.092 0.000 0.967 598 S HN 0.222 nan 8.310 nan 0.000 0.488 599 R N 3.139 123.762 120.500 0.206 0.000 2.369 599 R HA 0.398 4.738 4.340 0.000 0.000 0.310 599 R C -0.478 175.935 176.300 0.188 0.000 1.141 599 R CA -0.225 56.000 56.100 0.209 0.000 1.116 599 R CB 0.190 30.609 30.300 0.198 0.000 1.135 599 R HN 0.525 nan 8.270 nan 0.000 0.529 600 V N -1.588 118.460 119.914 0.224 0.000 3.120 600 V HA 0.563 4.683 4.120 0.000 0.000 0.303 600 V C -0.323 175.897 176.094 0.210 0.000 1.238 600 V CA -0.830 61.499 62.300 0.048 0.000 1.008 600 V CB 2.420 34.235 31.823 -0.013 0.000 1.064 600 V HN 0.346 nan 8.190 nan 0.000 0.434 601 T N 2.555 117.169 114.554 0.100 0.000 2.794 601 T HA 0.727 5.077 4.350 0.000 0.000 0.280 601 T C -0.516 174.274 174.700 0.150 0.000 0.987 601 T CA -0.343 61.856 62.100 0.164 0.000 0.993 601 T CB 1.435 70.447 68.868 0.238 0.000 0.939 601 T HN 0.822 nan 8.240 nan 0.000 0.449 602 V N 5.266 125.305 119.914 0.209 0.000 2.487 602 V HA 0.523 4.643 4.120 0.000 0.000 0.298 602 V C -0.313 175.976 176.094 0.325 0.000 1.028 602 V CA -1.052 61.431 62.300 0.306 0.000 0.860 602 V CB 1.758 33.885 31.823 0.508 0.000 0.991 602 V HN 0.806 nan 8.190 nan 0.000 0.427 603 N N 3.020 121.896 118.700 0.294 0.000 2.292 603 N HA 0.411 5.151 4.740 0.000 0.000 0.303 603 N C -0.479 175.208 175.510 0.295 0.000 1.140 603 N CA -0.766 52.468 53.050 0.307 0.000 0.788 603 N CB 1.679 40.293 38.487 0.212 0.000 1.361 603 N HN 0.795 nan 8.380 nan 0.000 0.489 604 N N -0.667 118.206 118.700 0.289 0.000 2.641 604 N HA -0.159 4.581 4.740 0.000 0.000 0.267 604 N C -1.145 174.508 175.510 0.238 0.000 1.087 604 N CA 0.013 53.251 53.050 0.313 0.000 0.731 604 N CB -0.712 37.999 38.487 0.374 0.000 0.886 604 N HN 0.210 nan 8.380 nan 0.000 0.547 605 V N 2.052 121.988 119.914 0.036 0.000 2.461 605 V HA 0.379 4.500 4.120 0.000 0.000 0.275 605 V C 0.632 176.794 176.094 0.114 0.000 1.047 605 V CA -0.211 62.056 62.300 -0.055 0.000 0.955 605 V CB 1.097 32.675 31.823 -0.409 0.000 0.988 605 V HN 0.241 nan 8.190 nan 0.000 0.471 606 L N 5.745 127.036 121.223 0.114 0.000 2.346 606 L HA 0.653 4.993 4.340 0.000 0.000 0.274 606 L C -0.745 176.150 176.870 0.042 0.000 1.007 606 L CA -0.662 54.214 54.840 0.060 0.000 0.818 606 L CB 1.919 43.958 42.059 -0.034 0.000 1.284 606 L HN 0.462 nan 8.230 nan 0.000 0.424 607 L N 2.986 124.161 121.223 -0.080 0.000 2.349 607 L HA 0.556 4.896 4.340 0.000 0.000 0.278 607 L C -1.410 175.263 176.870 -0.328 0.000 0.996 607 L CA -0.027 54.683 54.840 -0.216 0.000 0.825 607 L CB 1.060 42.797 42.059 -0.538 0.000 1.243 607 L HN 0.288 nan 8.230 nan 0.000 0.412 608 Y N 2.673 122.893 120.300 -0.134 0.000 2.446 608 Y HA 0.366 4.916 4.550 0.000 0.000 0.338 608 Y C 0.890 176.693 175.900 -0.163 0.000 1.055 608 Y CA -0.621 57.370 58.100 -0.182 0.000 1.101 608 Y CB 1.356 39.733 38.460 -0.139 0.000 1.221 608 Y HN 0.714 nan 8.280 nan 0.000 0.460 609 N N 1.813 120.346 118.700 -0.277 0.000 2.346 609 N HA 0.093 4.833 4.740 0.000 0.000 0.225 609 N C -0.674 174.761 175.510 -0.125 0.000 1.144 609 N CA -0.325 52.410 53.050 -0.524 0.000 0.837 609 N CB -0.093 37.670 38.487 -1.207 0.000 1.069 609 N HN 0.768 nan 8.380 nan 0.000 0.487 610 R N -2.538 117.958 120.500 -0.005 0.000 2.716 610 R HA 0.283 4.623 4.340 0.000 0.000 0.271 610 R C -1.388 174.882 176.300 -0.050 0.000 1.028 610 R CA -0.977 55.110 56.100 -0.022 0.000 0.883 610 R CB 0.662 30.929 30.300 -0.055 0.000 1.250 610 R HN 0.047 nan 8.270 nan 0.000 0.465 611 Q N 2.130 121.882 119.800 -0.080 0.000 2.307 611 Q HA 0.269 4.609 4.340 0.000 0.000 0.259 611 Q C -0.666 175.241 176.000 -0.155 0.000 0.998 611 Q CA -0.485 55.244 55.803 -0.122 0.000 0.923 611 Q CB 0.787 29.466 28.738 -0.099 0.000 1.196 611 Q HN 0.493 nan 8.270 nan 0.000 0.416 612 L N 3.730 124.816 121.223 -0.228 0.000 2.461 612 L HA 0.082 4.422 4.340 0.000 0.000 0.272 612 L C 0.682 177.422 176.870 -0.218 0.000 1.197 612 L CA -0.452 54.217 54.840 -0.286 0.000 0.836 612 L CB 0.062 41.876 42.059 -0.407 0.000 1.105 612 L HN 0.799 nan 8.230 nan 0.000 0.477 613 N N 1.683 120.272 118.700 -0.186 0.000 2.405 613 N HA 0.246 4.986 4.740 0.000 0.000 0.269 613 N C 0.597 176.013 175.510 -0.157 0.000 1.249 613 N CA -0.024 52.943 53.050 -0.137 0.000 0.974 613 N CB 0.583 39.012 38.487 -0.097 0.000 1.204 613 N HN 0.585 nan 8.380 nan 0.000 0.565 614 A N -0.367 122.387 122.820 -0.110 0.000 1.883 614 A HA -0.244 4.077 4.320 0.000 0.000 0.217 614 A C 1.998 179.525 177.584 -0.096 0.000 1.186 614 A CA 1.957 53.934 52.037 -0.101 0.000 0.624 614 A CB -1.249 17.728 19.000 -0.038 0.000 0.822 614 A HN 0.907 nan 8.150 nan 0.000 0.444 615 E N -0.275 119.880 120.200 -0.075 0.000 2.077 615 E HA -0.225 4.126 4.350 0.000 0.000 0.193 615 E C 1.919 178.472 176.600 -0.079 0.000 0.989 615 E CA 1.372 57.736 56.400 -0.060 0.000 0.800 615 E CB -0.130 29.539 29.700 -0.051 0.000 0.746 615 E HN 0.761 nan 8.360 nan 0.000 0.452 616 E N 0.341 120.472 120.200 -0.115 0.000 2.051 616 E HA -0.185 4.165 4.350 0.000 0.000 0.192 616 E C 2.213 178.727 176.600 -0.145 0.000 0.991 616 E CA 1.276 57.589 56.400 -0.144 0.000 0.799 616 E CB -0.101 29.476 29.700 -0.206 0.000 0.748 616 E HN 0.366 nan 8.360 nan 0.000 0.449 617 I N 0.795 121.258 120.570 -0.178 0.000 2.179 617 I HA -0.294 3.876 4.170 0.000 0.000 0.242 617 I C 2.700 178.788 176.117 -0.048 0.000 1.088 617 I CA 1.192 62.396 61.300 -0.160 0.000 1.357 617 I CB -0.188 37.597 38.000 -0.358 0.000 1.051 617 I HN 0.016 nan 8.210 nan 0.000 0.409 618 R N 0.734 121.209 120.500 -0.041 0.000 2.081 618 R HA -0.155 4.185 4.340 0.000 0.000 0.235 618 R C 2.177 178.504 176.300 0.045 0.000 1.131 618 R CA 2.158 58.289 56.100 0.051 0.000 0.960 618 R CB -0.548 29.774 30.300 0.037 0.000 0.856 618 R HN 0.204 nan 8.270 nan 0.000 0.436 619 T N 1.167 115.709 114.554 -0.020 0.000 2.746 619 T HA -0.088 4.262 4.350 0.000 0.000 0.267 619 T C 1.712 176.368 174.700 -0.073 0.000 1.039 619 T CA 1.534 63.606 62.100 -0.047 0.000 1.142 619 T CB -0.157 68.680 68.868 -0.053 0.000 0.866 619 T HN 0.160 nan 8.240 nan 0.000 0.444 620 L N 0.066 121.255 121.223 -0.056 0.000 2.046 620 L HA -0.046 4.294 4.340 0.000 0.000 0.208 620 L C 2.306 178.990 176.870 -0.310 0.000 1.077 620 L CA 1.289 56.094 54.840 -0.057 0.000 0.747 620 L CB -0.580 41.544 42.059 0.108 0.000 0.896 620 L HN 0.225 nan 8.230 nan 0.000 0.432 621 F N 0.870 120.452 119.950 -0.614 0.000 2.102 621 F HA -0.212 4.315 4.527 0.000 0.000 0.298 621 F C 2.093 177.671 175.800 -0.371 0.000 1.105 621 F CA 1.547 59.038 58.000 -0.847 0.000 1.239 621 F CB -0.374 38.387 39.000 -0.397 0.000 0.991 621 F HN -0.120 nan 8.300 nan 0.000 0.474 622 L N 0.126 121.051 121.223 -0.497 0.000 2.291 622 L HA -0.107 4.233 4.340 0.000 0.000 0.214 622 L C 2.042 178.716 176.870 -0.327 0.000 1.120 622 L CA 1.255 55.787 54.840 -0.513 0.000 0.799 622 L CB -0.707 41.201 42.059 -0.251 0.000 0.925 622 L HN 0.354 nan 8.230 nan 0.000 0.446 623 S N -2.322 113.240 115.700 -0.230 0.000 2.582 623 S HA 0.063 4.533 4.470 0.000 0.000 0.234 623 S C 1.382 175.930 174.600 -0.085 0.000 0.961 623 S CA -0.487 57.634 58.200 -0.131 0.000 0.953 623 S CB 0.306 63.453 63.200 -0.088 0.000 0.800 623 S HN 0.344 nan 8.310 nan 0.000 0.471 624 Q N 1.278 121.004 119.800 -0.123 0.000 2.173 624 Q HA -0.178 4.162 4.340 0.000 0.000 0.208 624 Q C 0.666 176.694 176.000 0.047 0.000 0.989 624 Q CA 1.773 57.574 55.803 -0.003 0.000 0.872 624 Q CB -0.222 28.520 28.738 0.007 0.000 0.909 624 Q HN 0.561 nan 8.270 nan 0.000 0.420 625 D N -0.583 119.822 120.400 0.009 0.000 2.340 625 D HA 0.036 4.676 4.640 0.000 0.000 0.220 625 D C 1.137 177.479 176.300 0.070 0.000 1.039 625 D CA 0.522 54.547 54.000 0.042 0.000 0.866 625 D CB 0.323 41.130 40.800 0.011 0.000 0.913 625 D HN 0.247 nan 8.370 nan 0.000 0.523 626 L N -0.009 121.254 121.223 0.066 0.000 2.701 626 L HA 0.258 4.598 4.340 0.000 0.000 0.238 626 L C 1.897 178.853 176.870 0.143 0.000 1.106 626 L CA 0.148 55.042 54.840 0.091 0.000 0.898 626 L CB 0.075 42.150 42.059 0.026 0.000 1.188 626 L HN -0.019 nan 8.230 nan 0.000 0.508 627 I N -2.175 118.493 120.570 0.162 0.000 3.728 627 I HA 0.297 4.467 4.170 0.000 0.000 0.307 627 I C 1.282 177.717 176.117 0.530 0.000 1.276 627 I CA -0.239 61.201 61.300 0.233 0.000 1.285 627 I CB -0.543 37.541 38.000 0.140 0.000 1.038 627 I HN 0.005 nan 8.210 nan 0.000 0.445 628 G N 1.631 110.674 108.800 0.405 0.000 2.484 628 G HA2 0.180 4.141 3.960 0.000 0.000 0.235 628 G HA3 0.180 4.141 3.960 0.000 0.000 0.235 628 G C 0.990 176.074 174.900 0.307 0.000 1.282 628 G CA 0.448 45.743 45.100 0.324 0.000 0.857 628 G HN 0.455 nan 8.290 nan 0.000 0.571 629 T N -1.397 113.180 114.554 0.040 0.000 3.100 629 T HA 0.057 4.407 4.350 0.000 0.000 0.253 629 T C 1.592 176.307 174.700 0.025 0.000 1.118 629 T CA 0.936 62.984 62.100 -0.086 0.000 1.058 629 T CB 0.100 68.608 68.868 -0.600 0.000 0.953 629 T HN 0.655 nan 8.240 nan 0.000 0.515 630 E N 1.781 121.926 120.200 -0.091 0.000 2.070 630 E HA -0.189 4.161 4.350 0.000 0.000 0.197 630 E C 2.205 178.644 176.600 -0.269 0.000 1.004 630 E CA 1.420 57.565 56.400 -0.425 0.000 0.805 630 E CB -0.411 28.902 29.700 -0.644 0.000 0.744 630 E HN 0.671 nan 8.360 nan 0.000 0.451 631 A N -0.142 122.545 122.820 -0.222 0.000 2.167 631 A HA 0.016 4.336 4.320 0.000 0.000 0.214 631 A C 0.245 177.522 177.584 -0.512 0.000 1.151 631 A CA 0.495 52.305 52.037 -0.378 0.000 0.735 631 A CB -0.276 18.458 19.000 -0.443 0.000 0.802 631 A HN 0.279 nan 8.150 nan 0.000 0.467 632 H N 0.000 119.090 119.070 0.034 0.000 2.539 632 H HA 0.000 4.556 4.556 0.000 0.000 0.296 632 H CA 0.000 56.072 56.048 0.040 0.000 1.023 632 H CB 0.000 29.777 29.762 0.025 0.000 1.292 632 H HN 0.000 nan 8.280 nan 0.000 0.496