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 2bkw_1_A DATA FIRST_RESID 3 DATA SEQUENCE KSVDTLLIPG PIILSGAVQK ALDVPSLGHT SPEFVSIFQR VLKNTRAVFK DATA SEQUENCE SAAASKSQPF VLAGSGTLGW DIFASNFILS KAPNKNVLVV STGTFSDRFA DATA SEQUENCE DCLRSYGAQV DVVRPLKIGE SVPLELITEK LSQNSYGAVT VTHVDTSTAV DATA SEQUENCE LSDLKAISQA IKQTSPETFF VVDAVCSIGC EEFEFDEWGV DFALTASQXA DATA SEQUENCE IGAPAGLSIS LCSSRFXDYA LNDSKNGHVH GYFSSLRRWT PIXENYEAGK DATA SEQUENCE GAYFATPPVQ LINSLDVALK EILEEGLHKR WDLHREXSDW FKDSLVNGLQ DATA SEQUENCE LTSVSRYPSN XSAHGLTAVY VADPPDVIAF LKSHGVVIAG GIHKDIGPKY DATA SEQUENCE IRIGHXGVTA CNKNLPYXKN CFDLIKLALQ RK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.593 176.600 -0.011 0.000 0.988 3 K CA 0.000 56.279 56.287 -0.014 0.000 0.838 3 K CB 0.000 32.487 32.500 -0.022 0.000 1.064 4 S N -0.219 115.474 115.700 -0.012 0.000 2.810 4 S HA 0.649 5.120 4.470 0.000 0.000 0.315 4 S C -0.311 174.277 174.600 -0.020 0.000 1.138 4 S CA -0.829 57.365 58.200 -0.010 0.000 0.889 4 S CB 1.373 64.573 63.200 0.000 0.000 1.236 4 S HN 0.421 nan 8.310 nan 0.000 0.548 5 V N 2.334 122.235 119.914 -0.022 0.000 2.715 5 V HA 0.218 4.338 4.120 0.000 0.000 0.299 5 V C 0.081 176.146 176.094 -0.049 0.000 1.054 5 V CA -0.312 61.967 62.300 -0.035 0.000 1.077 5 V CB 0.270 32.071 31.823 -0.037 0.000 0.972 5 V HN 0.793 nan 8.190 nan 0.000 0.484 6 D N 1.971 122.336 120.400 -0.058 0.000 2.368 6 D HA 0.139 4.780 4.640 0.000 0.000 0.240 6 D C 0.305 176.535 176.300 -0.117 0.000 1.169 6 D CA 0.225 54.183 54.000 -0.071 0.000 0.906 6 D CB 0.605 41.369 40.800 -0.060 0.000 1.187 6 D HN 0.572 nan 8.370 nan 0.000 0.435 7 T N 1.724 116.189 114.554 -0.149 0.000 2.729 7 T HA 0.206 4.556 4.350 0.000 0.000 0.296 7 T C 0.552 175.123 174.700 -0.216 0.000 0.928 7 T CA -0.495 61.436 62.100 -0.283 0.000 1.045 7 T CB 0.208 68.882 68.868 -0.323 0.000 0.902 7 T HN 0.101 nan 8.240 nan 0.000 0.500 8 L N 5.288 126.378 121.223 -0.222 0.000 2.385 8 L HA 0.284 4.625 4.340 0.000 0.000 0.281 8 L C 0.014 176.808 176.870 -0.127 0.000 1.106 8 L CA -0.007 54.748 54.840 -0.140 0.000 0.856 8 L CB 0.160 42.152 42.059 -0.113 0.000 1.186 8 L HN 0.627 nan 8.230 nan 0.000 0.453 9 L N 7.207 128.380 121.223 -0.083 0.000 2.960 9 L HA 0.377 4.718 4.340 0.000 0.000 0.274 9 L C 0.017 176.862 176.870 -0.041 0.000 1.327 9 L CA -0.116 54.689 54.840 -0.058 0.000 0.860 9 L CB 0.223 42.259 42.059 -0.038 0.000 1.239 9 L HN 0.533 nan 8.230 nan 0.000 0.551 10 I N -2.911 117.630 120.570 -0.047 0.000 2.863 10 I HA 0.576 4.747 4.170 0.000 0.000 0.311 10 I C -2.156 173.928 176.117 -0.057 0.000 1.026 10 I CA -2.417 58.859 61.300 -0.040 0.000 1.077 10 I CB 1.931 39.913 38.000 -0.030 0.000 1.262 10 I HN -0.067 nan 8.210 nan 0.000 0.461 11 P HA 0.221 nan 4.420 nan 0.000 0.220 11 P C 0.091 177.344 177.300 -0.079 0.000 1.806 11 P CA 0.284 63.336 63.100 -0.080 0.000 0.976 11 P CB -0.399 31.255 31.700 -0.076 0.000 1.952 12 G N 1.742 110.501 108.800 -0.068 0.000 3.338 12 G HA2 -0.081 3.879 3.960 0.000 0.000 0.686 12 G HA3 -0.081 3.879 3.960 0.000 0.000 0.686 12 G C -3.128 171.742 174.900 -0.051 0.000 1.053 12 G CA -1.108 43.951 45.100 -0.068 0.000 0.852 12 G HN 0.138 nan 8.290 nan 0.000 0.545 13 P HA 0.590 nan 4.420 nan 0.000 0.271 13 P C 0.703 177.974 177.300 -0.048 0.000 1.233 13 P CA -0.426 62.644 63.100 -0.049 0.000 0.789 13 P CB 0.570 32.244 31.700 -0.043 0.000 0.951 14 I N -2.611 117.933 120.570 -0.043 0.000 3.067 14 I HA 0.524 4.694 4.170 0.000 0.000 0.312 14 I C -0.339 175.758 176.117 -0.033 0.000 1.073 14 I CA -1.552 59.727 61.300 -0.036 0.000 1.016 14 I CB 1.447 39.437 38.000 -0.015 0.000 1.227 14 I HN 0.092 nan 8.210 nan 0.000 0.456 15 I N 3.224 123.774 120.570 -0.033 0.000 2.710 15 I HA 0.074 4.245 4.170 0.000 0.000 0.286 15 I C -0.185 175.938 176.117 0.010 0.000 1.181 15 I CA 0.212 61.495 61.300 -0.027 0.000 1.430 15 I CB 0.384 38.361 38.000 -0.039 0.000 1.367 15 I HN 0.346 nan 8.210 nan 0.000 0.577 16 L N 5.831 127.058 121.223 0.006 0.000 2.343 16 L HA 0.359 4.699 4.340 0.000 0.000 0.275 16 L C 0.661 177.545 176.870 0.023 0.000 1.056 16 L CA -0.646 54.199 54.840 0.009 0.000 0.804 16 L CB 1.403 43.459 42.059 -0.005 0.000 1.203 16 L HN 0.682 nan 8.230 nan 0.000 0.440 17 S N 0.912 116.623 115.700 0.018 0.000 2.589 17 S HA 0.137 4.608 4.470 0.000 0.000 0.265 17 S C 1.279 175.884 174.600 0.010 0.000 1.342 17 S CA -0.140 58.070 58.200 0.016 0.000 1.005 17 S CB 1.290 64.492 63.200 0.003 0.000 0.909 17 S HN 0.801 nan 8.310 nan 0.000 0.555 18 G N 1.071 109.875 108.800 0.008 0.000 2.446 18 G HA2 -0.078 3.883 3.960 0.000 0.000 0.217 18 G HA3 -0.078 3.883 3.960 0.000 0.000 0.217 18 G C 1.596 176.494 174.900 -0.002 0.000 1.168 18 G CA 0.930 46.032 45.100 0.004 0.000 0.771 18 G HN 1.156 nan 8.290 nan 0.000 0.551 19 A N 0.346 123.162 122.820 -0.006 0.000 1.865 19 A HA -0.003 4.317 4.320 0.000 0.000 0.217 19 A C 2.725 180.303 177.584 -0.009 0.000 1.191 19 A CA 2.639 54.670 52.037 -0.009 0.000 0.623 19 A CB -1.005 17.988 19.000 -0.012 0.000 0.826 19 A HN 1.022 nan 8.150 nan 0.000 0.444 20 V N -0.647 119.261 119.914 -0.010 0.000 2.626 20 V HA -0.237 3.883 4.120 0.000 0.000 0.252 20 V C 2.191 178.278 176.094 -0.011 0.000 1.067 20 V CA 2.615 64.907 62.300 -0.013 0.000 1.081 20 V CB -0.641 31.172 31.823 -0.016 0.000 0.686 20 V HN 0.717 nan 8.190 nan 0.000 0.468 21 Q N 1.346 121.142 119.800 -0.008 0.000 2.049 21 Q HA -0.221 4.119 4.340 0.000 0.000 0.198 21 Q C 2.270 178.265 176.000 -0.007 0.000 0.971 21 Q CA 2.121 57.919 55.803 -0.008 0.000 0.833 21 Q CB -0.159 28.576 28.738 -0.004 0.000 0.896 21 Q HN 0.888 nan 8.270 nan 0.000 0.434 22 K N -0.930 119.467 120.400 -0.005 0.000 2.504 22 K HA 0.105 4.425 4.320 0.000 0.000 0.195 22 K C 1.463 178.061 176.600 -0.004 0.000 1.036 22 K CA 0.852 57.137 56.287 -0.004 0.000 0.984 22 K CB 0.049 32.547 32.500 -0.003 0.000 0.788 22 K HN 0.129 nan 8.250 nan 0.000 0.488 23 A N 1.091 123.908 122.820 -0.005 0.000 2.206 23 A HA 0.105 4.425 4.320 0.000 0.000 0.211 23 A C 1.867 179.450 177.584 -0.003 0.000 1.158 23 A CA 0.355 52.390 52.037 -0.004 0.000 0.761 23 A CB -0.330 18.666 19.000 -0.007 0.000 0.801 23 A HN 0.360 nan 8.150 nan 0.000 0.473 24 L N -0.887 120.332 121.223 -0.007 0.000 2.168 24 L HA 0.001 4.342 4.340 0.000 0.000 0.203 24 L C 0.817 177.683 176.870 -0.006 0.000 1.078 24 L CA 0.722 55.557 54.840 -0.009 0.000 0.780 24 L CB -0.042 42.010 42.059 -0.013 0.000 0.939 24 L HN 0.390 nan 8.230 nan 0.000 0.451 25 D N 1.129 121.526 120.400 -0.005 0.000 2.541 25 D HA 0.164 4.805 4.640 0.000 0.000 0.231 25 D C -0.530 175.770 176.300 0.000 0.000 1.163 25 D CA 0.114 54.112 54.000 -0.004 0.000 1.077 25 D CB -0.030 40.767 40.800 -0.004 0.000 1.110 25 D HN -0.008 nan 8.370 nan 0.000 0.499 26 V N 0.707 120.622 119.914 0.002 0.000 2.888 26 V HA 0.692 4.812 4.120 0.000 0.000 0.309 26 V C -2.597 173.502 176.094 0.008 0.000 1.114 26 V CA -1.966 60.339 62.300 0.008 0.000 0.940 26 V CB 1.668 33.501 31.823 0.016 0.000 1.021 26 V HN 0.132 nan 8.190 nan 0.000 0.426 27 P HA 0.167 nan 4.420 nan 0.000 0.267 27 P C 0.096 177.403 177.300 0.011 0.000 1.200 27 P CA 0.301 63.407 63.100 0.009 0.000 0.772 27 P CB 0.565 32.272 31.700 0.011 0.000 0.855 28 S N 1.364 117.065 115.700 0.001 0.000 2.562 28 S HA 0.218 4.689 4.470 0.000 0.000 0.281 28 S C 0.492 175.095 174.600 0.005 0.000 1.333 28 S CA -0.294 57.901 58.200 -0.008 0.000 1.052 28 S CB -0.099 63.090 63.200 -0.018 0.000 0.884 28 S HN 0.278 nan 8.310 nan 0.000 0.506 29 L N 1.636 122.859 121.223 -0.001 0.000 2.333 29 L HA 0.600 4.940 4.340 0.000 0.000 0.269 29 L C 0.956 177.821 176.870 -0.009 0.000 1.010 29 L CA -1.055 53.806 54.840 0.034 0.000 0.818 29 L CB 1.299 43.436 42.059 0.129 0.000 1.306 29 L HN 0.746 nan 8.230 nan 0.000 0.430 30 G N -0.457 108.358 108.800 0.026 0.000 2.398 30 G HA2 0.081 4.041 3.960 0.000 0.000 0.246 30 G HA3 0.081 4.041 3.960 0.000 0.000 0.246 30 G C 0.901 175.803 174.900 0.003 0.000 1.289 30 G CA -0.275 44.828 45.100 0.005 0.000 0.869 30 G HN 0.912 nan 8.290 nan 0.000 0.543 31 H N 0.488 119.503 119.070 -0.090 0.000 2.545 31 H HA -0.097 4.459 4.556 0.000 0.000 0.282 31 H C 1.420 177.022 175.328 0.456 0.000 1.020 31 H CA 1.432 57.455 56.048 -0.041 0.000 1.243 31 H CB -0.479 29.288 29.762 0.008 0.000 1.377 31 H HN 0.508 nan 8.280 nan 0.000 0.581 32 T N -1.453 113.099 114.554 -0.002 0.000 3.085 32 T HA 0.160 4.510 4.350 0.000 0.000 0.264 32 T C 0.734 175.511 174.700 0.128 0.000 1.019 32 T CA -0.056 62.105 62.100 0.102 0.000 0.910 32 T CB -0.156 68.659 68.868 -0.089 0.000 1.059 32 T HN 0.394 nan 8.240 nan 0.000 0.542 33 S N 1.754 117.551 115.700 0.162 0.000 2.576 33 S HA 0.287 4.757 4.470 0.000 0.000 0.276 33 S C -1.712 172.996 174.600 0.180 0.000 1.339 33 S CA -0.927 57.356 58.200 0.138 0.000 1.039 33 S CB 1.192 64.470 63.200 0.130 0.000 0.902 33 S HN -0.050 nan 8.310 nan 0.000 0.516 34 P HA -0.181 nan 4.420 nan 0.000 0.216 34 P C 1.516 178.882 177.300 0.110 0.000 1.153 34 P CA 1.401 64.562 63.100 0.101 0.000 0.858 34 P CB -0.004 31.734 31.700 0.064 0.000 0.789 35 E N -0.956 119.313 120.200 0.115 0.000 2.150 35 E HA -0.186 4.164 4.350 0.000 0.000 0.193 35 E C 2.010 178.689 176.600 0.131 0.000 0.985 35 E CA 1.091 57.553 56.400 0.104 0.000 0.814 35 E CB -1.472 28.284 29.700 0.095 0.000 0.752 35 E HN 0.309 nan 8.360 nan 0.000 0.466 36 F N 2.272 122.281 119.950 0.097 0.000 2.187 36 F HA -0.059 4.469 4.527 0.000 0.000 0.295 36 F C 2.172 178.075 175.800 0.171 0.000 1.091 36 F CA 0.627 58.693 58.000 0.111 0.000 1.308 36 F CB -0.142 38.937 39.000 0.132 0.000 1.030 36 F HN -0.201 nan 8.300 nan 0.000 0.487 37 V N -0.255 119.743 119.914 0.140 0.000 2.380 37 V HA -0.329 3.791 4.120 0.000 0.000 0.251 37 V C 2.540 178.637 176.094 0.006 0.000 1.063 37 V CA 2.115 64.531 62.300 0.192 0.000 1.055 37 V CB -1.134 30.852 31.823 0.270 0.000 0.657 37 V HN 0.375 nan 8.190 nan 0.000 0.455 38 S N -0.217 115.473 115.700 -0.016 0.000 2.356 38 S HA -0.136 4.335 4.470 0.000 0.000 0.223 38 S C 1.847 176.392 174.600 -0.092 0.000 1.032 38 S CA 1.817 59.998 58.200 -0.031 0.000 1.005 38 S CB -0.315 62.879 63.200 -0.009 0.000 0.867 38 S HN 0.527 nan 8.310 nan 0.000 0.449 39 I N 0.441 120.907 120.570 -0.175 0.000 2.127 39 I HA -0.187 3.983 4.170 0.000 0.000 0.241 39 I C 2.170 178.166 176.117 -0.202 0.000 1.075 39 I CA 1.271 62.450 61.300 -0.200 0.000 1.334 39 I CB -0.429 37.426 38.000 -0.243 0.000 1.040 39 I HN 0.238 nan 8.210 nan 0.000 0.405 40 F N 1.721 121.274 119.950 -0.662 0.000 2.216 40 F HA -0.227 4.301 4.527 0.001 0.000 0.300 40 F C 2.623 178.239 175.800 -0.307 0.000 1.085 40 F CA 1.629 59.273 58.000 -0.594 0.000 1.326 40 F CB -0.819 37.550 39.000 -1.051 0.000 1.027 40 F HN 0.193 nan 8.300 nan 0.000 0.497 41 Q N 0.062 119.819 119.800 -0.072 0.000 2.050 41 Q HA -0.228 4.112 4.340 0.000 0.000 0.202 41 Q C 2.405 178.368 176.000 -0.062 0.000 0.980 41 Q CA 1.715 57.474 55.803 -0.073 0.000 0.840 41 Q CB -0.148 28.575 28.738 -0.024 0.000 0.898 41 Q HN 0.275 nan 8.270 nan 0.000 0.424 42 R N -0.562 119.913 120.500 -0.042 0.000 2.091 42 R HA -0.126 4.214 4.340 0.000 0.000 0.238 42 R C 2.329 178.616 176.300 -0.022 0.000 1.136 42 R CA 1.590 57.670 56.100 -0.033 0.000 0.959 42 R CB -0.274 30.006 30.300 -0.033 0.000 0.856 42 R HN 0.163 nan 8.270 nan 0.000 0.437 43 V N 1.097 121.018 119.914 0.011 0.000 2.332 43 V HA -0.258 3.862 4.120 0.000 0.000 0.248 43 V C 2.201 178.316 176.094 0.035 0.000 1.055 43 V CA 1.738 64.070 62.300 0.053 0.000 1.038 43 V CB -0.418 31.500 31.823 0.159 0.000 0.651 43 V HN 0.317 nan 8.190 nan 0.000 0.450 44 L N -0.685 120.521 121.223 -0.028 0.000 2.093 44 L HA -0.154 4.187 4.340 0.000 0.000 0.208 44 L C 2.573 179.388 176.870 -0.092 0.000 1.085 44 L CA 1.588 56.355 54.840 -0.120 0.000 0.755 44 L CB -0.546 41.338 42.059 -0.292 0.000 0.904 44 L HN 0.286 nan 8.230 nan 0.000 0.435 45 K N -0.307 120.048 120.400 -0.074 0.000 2.103 45 K HA -0.059 4.262 4.320 0.000 0.000 0.204 45 K C 1.691 178.270 176.600 -0.036 0.000 1.052 45 K CA 0.853 57.105 56.287 -0.057 0.000 0.945 45 K CB -0.093 32.378 32.500 -0.050 0.000 0.722 45 K HN 0.266 nan 8.250 nan 0.000 0.443 46 N N 0.323 119.006 118.700 -0.029 0.000 2.457 46 N HA -0.049 4.691 4.740 0.000 0.000 0.180 46 N C 1.459 176.960 175.510 -0.016 0.000 1.050 46 N CA 0.903 53.937 53.050 -0.026 0.000 0.906 46 N CB 0.043 38.511 38.487 -0.032 0.000 0.968 46 N HN 0.099 nan 8.380 nan 0.000 0.445 47 T N 0.674 115.231 114.554 0.004 0.000 2.737 47 T HA -0.080 4.270 4.350 0.000 0.000 0.265 47 T C 1.982 176.781 174.700 0.166 0.000 1.038 47 T CA 0.835 62.971 62.100 0.060 0.000 1.144 47 T CB 0.160 69.072 68.868 0.073 0.000 0.866 47 T HN 0.249 nan 8.240 nan 0.000 0.434 48 R N 0.814 121.350 120.500 0.060 0.000 2.092 48 R HA 0.011 4.352 4.340 0.000 0.000 0.231 48 R C 2.502 178.848 176.300 0.077 0.000 1.119 48 R CA 1.304 57.421 56.100 0.029 0.000 0.970 48 R CB -0.391 29.869 30.300 -0.066 0.000 0.864 48 R HN 0.346 nan 8.270 nan 0.000 0.440 49 A N 0.283 123.124 122.820 0.036 0.000 1.858 49 A HA -0.138 4.182 4.320 0.000 0.000 0.216 49 A C 2.227 179.827 177.584 0.026 0.000 1.190 49 A CA 1.580 53.630 52.037 0.021 0.000 0.617 49 A CB -0.979 18.013 19.000 -0.013 0.000 0.827 49 A HN 0.261 nan 8.150 nan 0.000 0.443 50 V N -1.271 118.635 119.914 -0.015 0.000 2.568 50 V HA -0.215 3.906 4.120 0.000 0.000 0.253 50 V C 2.009 178.061 176.094 -0.069 0.000 1.072 50 V CA 1.898 64.144 62.300 -0.090 0.000 1.084 50 V CB -0.677 31.029 31.823 -0.194 0.000 0.676 50 V HN 0.567 nan 8.190 nan 0.000 0.469 51 F N -0.010 119.946 119.950 0.010 0.000 2.780 51 F HA 0.237 4.765 4.527 0.001 0.000 0.299 51 F C 1.329 177.272 175.800 0.238 0.000 1.146 51 F CA 0.226 58.298 58.000 0.120 0.000 1.428 51 F CB 0.292 39.248 39.000 -0.073 0.000 1.115 51 F HN -0.022 nan 8.300 nan 0.000 0.583 52 K N 0.789 121.348 120.400 0.265 0.000 3.203 52 K HA -0.174 4.147 4.320 0.000 0.000 0.270 52 K C -0.325 176.374 176.600 0.166 0.000 1.132 52 K CA 0.459 56.846 56.287 0.166 0.000 0.794 52 K CB -1.842 30.740 32.500 0.137 0.000 1.270 52 K HN 0.223 nan 8.250 nan 0.000 0.491 53 S N -0.503 115.287 115.700 0.151 0.000 2.502 53 S HA 0.765 5.235 4.470 0.000 0.000 0.304 53 S C -0.357 174.286 174.600 0.072 0.000 1.097 53 S CA 0.019 58.301 58.200 0.137 0.000 1.045 53 S CB 1.424 64.660 63.200 0.061 0.000 1.019 53 S HN 0.412 nan 8.310 nan 0.000 0.481 54 A N 3.318 126.181 122.820 0.073 0.000 2.354 54 A HA 0.701 5.021 4.320 0.000 0.000 0.269 54 A C 1.391 178.995 177.584 0.032 0.000 1.109 54 A CA 0.034 52.097 52.037 0.044 0.000 0.800 54 A CB 0.137 19.164 19.000 0.044 0.000 1.045 54 A HN 1.403 nan 8.150 nan 0.000 0.489 55 A N 2.107 124.935 122.820 0.013 0.000 1.978 55 A HA 0.069 4.390 4.320 0.000 0.000 0.220 55 A C 2.269 179.861 177.584 0.014 0.000 1.170 55 A CA 2.364 54.402 52.037 0.001 0.000 0.636 55 A CB -0.912 18.083 19.000 -0.008 0.000 0.810 55 A HN 1.740 nan 8.150 nan 0.000 0.448 56 A N 0.379 123.213 122.820 0.023 0.000 2.019 56 A HA -0.073 4.247 4.320 0.000 0.000 0.219 56 A C 2.351 179.961 177.584 0.044 0.000 1.164 56 A CA 2.024 54.078 52.037 0.029 0.000 0.644 56 A CB -0.938 18.080 19.000 0.029 0.000 0.805 56 A HN 1.105 nan 8.150 nan 0.000 0.449 57 S N -0.875 114.860 115.700 0.058 0.000 2.500 57 S HA -0.105 4.365 4.470 0.000 0.000 0.239 57 S C 0.914 175.567 174.600 0.088 0.000 0.989 57 S CA 1.115 59.367 58.200 0.086 0.000 0.951 57 S CB -0.484 62.792 63.200 0.126 0.000 0.759 57 S HN 0.583 nan 8.310 nan 0.000 0.523 58 K N 0.985 121.420 120.400 0.058 0.000 3.209 58 K HA -0.155 4.165 4.320 0.000 0.000 0.289 58 K C -0.031 176.606 176.600 0.061 0.000 1.191 58 K CA 0.668 56.985 56.287 0.049 0.000 0.851 58 K CB -2.561 29.974 32.500 0.059 0.000 1.242 58 K HN 0.792 nan 8.250 nan 0.000 0.480 59 S N 0.449 116.187 115.700 0.063 0.000 2.576 59 S HA 0.257 4.727 4.470 0.000 0.000 0.276 59 S C -0.010 174.562 174.600 -0.047 0.000 1.339 59 S CA -0.706 57.530 58.200 0.060 0.000 1.039 59 S CB 1.920 65.148 63.200 0.047 0.000 0.902 59 S HN 0.218 nan 8.310 nan 0.000 0.516 60 Q N 2.441 122.213 119.800 -0.047 0.000 2.348 60 Q HA 0.505 4.845 4.340 0.000 0.000 0.265 60 Q C -2.699 173.088 176.000 -0.356 0.000 0.998 60 Q CA -2.340 53.350 55.803 -0.189 0.000 0.831 60 Q CB 1.634 30.315 28.738 -0.095 0.000 1.251 60 Q HN 0.506 nan 8.270 nan 0.000 0.456 61 P HA 0.343 nan 4.420 nan 0.000 0.281 61 P C -1.173 175.711 177.300 -0.693 0.000 1.249 61 P CA -0.318 62.522 63.100 -0.433 0.000 0.810 61 P CB 0.842 32.372 31.700 -0.284 0.000 1.008 62 F N 0.202 120.088 119.950 -0.107 0.000 2.562 62 F HA 0.321 4.848 4.527 0.000 0.000 0.319 62 F C -0.342 175.412 175.800 -0.078 0.000 1.154 62 F CA -0.788 57.152 58.000 -0.101 0.000 0.931 62 F CB 2.212 41.153 39.000 -0.099 0.000 1.198 62 F HN -0.070 nan 8.300 nan 0.000 0.444 63 V N 5.459 125.442 119.914 0.115 0.000 2.409 63 V HA 0.670 4.790 4.120 0.000 0.000 0.290 63 V C -0.930 175.181 176.094 0.027 0.000 1.017 63 V CA -0.571 61.802 62.300 0.122 0.000 0.841 63 V CB 1.474 33.456 31.823 0.266 0.000 1.003 63 V HN 0.553 nan 8.190 nan 0.000 0.426 64 L N 2.633 123.805 121.223 -0.085 0.000 2.415 64 L HA 1.003 5.343 4.340 0.000 0.000 0.256 64 L C 0.161 177.028 176.870 -0.004 0.000 1.010 64 L CA -1.283 53.458 54.840 -0.166 0.000 0.826 64 L CB 1.353 43.085 42.059 -0.545 0.000 1.405 64 L HN 0.551 nan 8.230 nan 0.000 0.410 65 A N 0.178 123.055 122.820 0.095 0.000 2.546 65 A HA 0.641 4.962 4.320 0.000 0.000 0.243 65 A C 0.756 178.445 177.584 0.174 0.000 1.063 65 A CA 1.110 53.226 52.037 0.131 0.000 0.757 65 A CB -1.103 18.002 19.000 0.175 0.000 0.991 65 A HN 1.852 nan 8.150 nan 0.000 0.503 66 G N 0.565 109.410 108.800 0.076 0.000 2.350 66 G HA2 0.551 4.512 3.960 0.000 0.000 0.276 66 G HA3 0.551 4.512 3.960 0.000 0.000 0.276 66 G C -0.430 174.466 174.900 -0.006 0.000 1.313 66 G CA 0.133 45.266 45.100 0.055 0.000 0.903 66 G HN 1.952 nan 8.290 nan 0.000 0.490 67 S N -1.588 114.088 115.700 -0.039 0.000 2.745 67 S HA 0.726 5.196 4.470 0.000 0.000 0.306 67 S C 1.579 176.090 174.600 -0.148 0.000 1.137 67 S CA 0.546 58.693 58.200 -0.089 0.000 0.900 67 S CB 1.267 64.408 63.200 -0.097 0.000 1.176 67 S HN 2.161 nan 8.310 nan 0.000 0.520 68 G N 0.857 109.538 108.800 -0.198 0.000 2.505 68 G HA2 -0.212 3.748 3.960 0.000 0.000 0.220 68 G HA3 -0.212 3.748 3.960 0.000 0.000 0.220 68 G C 1.143 175.748 174.900 -0.492 0.000 1.145 68 G CA 1.719 46.651 45.100 -0.281 0.000 0.761 68 G HN 0.774 nan 8.290 nan 0.000 0.571 69 T N 1.030 115.214 114.554 -0.617 0.000 2.778 69 T HA -0.187 4.163 4.350 0.000 0.000 0.269 69 T C 2.185 176.578 174.700 -0.511 0.000 1.050 69 T CA 1.240 62.773 62.100 -0.945 0.000 1.137 69 T CB -0.228 68.295 68.868 -0.576 0.000 0.860 69 T HN 0.151 nan 8.240 nan 0.000 0.468 70 L N 1.606 122.697 121.223 -0.219 0.000 2.079 70 L HA 0.047 4.388 4.340 0.000 0.000 0.210 70 L C 2.557 179.442 176.870 0.026 0.000 1.081 70 L CA 1.873 56.705 54.840 -0.012 0.000 0.752 70 L CB -1.259 40.837 42.059 0.062 0.000 0.896 70 L HN 0.297 nan 8.230 nan 0.000 0.433 71 G N -1.080 107.691 108.800 -0.049 0.000 2.469 71 G HA2 -0.303 3.657 3.960 0.000 0.000 0.220 71 G HA3 -0.303 3.657 3.960 0.000 0.000 0.220 71 G C 1.168 176.242 174.900 0.291 0.000 1.136 71 G CA 0.975 46.164 45.100 0.148 0.000 0.759 71 G HN 0.470 nan 8.290 nan 0.000 0.562 72 W N 1.131 122.396 121.300 -0.058 0.000 2.378 72 W HA 0.078 4.739 4.660 0.001 0.000 0.313 72 W C 2.199 178.757 176.519 0.065 0.000 1.197 72 W CA 0.815 58.084 57.345 -0.127 0.000 1.304 72 W CB -1.308 27.991 29.460 -0.269 0.000 1.148 72 W HN 0.251 nan 8.180 nan 0.000 0.494 73 D N 0.158 120.738 120.400 0.301 0.000 2.133 73 D HA -0.191 4.450 4.640 0.000 0.000 0.195 73 D C 2.188 178.429 176.300 -0.099 0.000 0.997 73 D CA 1.793 55.866 54.000 0.122 0.000 0.840 73 D CB -0.615 40.378 40.800 0.322 0.000 0.947 73 D HN 0.033 nan 8.370 nan 0.000 0.452 74 I N -0.127 120.465 120.570 0.036 0.000 2.142 74 I HA -0.248 3.923 4.170 0.000 0.000 0.240 74 I C 2.100 178.086 176.117 -0.219 0.000 1.078 74 I CA 0.778 62.058 61.300 -0.034 0.000 1.343 74 I CB -0.298 37.751 38.000 0.082 0.000 1.046 74 I HN 0.003 nan 8.210 nan 0.000 0.405 75 F N 2.088 121.755 119.950 -0.472 0.000 2.075 75 F HA -0.217 4.310 4.527 0.000 0.000 0.297 75 F C 2.501 178.164 175.800 -0.229 0.000 1.113 75 F CA 1.379 58.945 58.000 -0.723 0.000 1.218 75 F CB -0.769 37.785 39.000 -0.742 0.000 0.984 75 F HN 0.008 nan 8.300 nan 0.000 0.472 76 A N 0.325 122.805 122.820 -0.568 0.000 1.892 76 A HA -0.262 4.059 4.320 0.000 0.000 0.218 76 A C 2.404 179.623 177.584 -0.609 0.000 1.188 76 A CA 2.907 54.568 52.037 -0.627 0.000 0.631 76 A CB -1.612 17.078 19.000 -0.517 0.000 0.822 76 A HN 0.587 nan 8.150 nan 0.000 0.447 77 S N -0.128 115.133 115.700 -0.731 0.000 2.419 77 S HA -0.121 4.349 4.470 0.000 0.000 0.233 77 S C 1.467 175.987 174.600 -0.134 0.000 1.016 77 S CA 1.292 59.289 58.200 -0.338 0.000 0.974 77 S CB -0.519 62.591 63.200 -0.151 0.000 0.786 77 S HN 0.646 nan 8.310 nan 0.000 0.492 78 N N -0.310 118.303 118.700 -0.145 0.000 2.325 78 N HA 0.201 4.941 4.740 0.000 0.000 0.182 78 N C 0.922 176.513 175.510 0.135 0.000 1.088 78 N CA 0.340 53.380 53.050 -0.017 0.000 0.879 78 N CB -0.002 38.501 38.487 0.027 0.000 0.983 78 N HN 0.465 nan 8.380 nan 0.000 0.471 79 F N 1.974 121.837 119.950 -0.145 0.000 2.222 79 F HA 0.238 4.765 4.527 -0.000 0.000 0.285 79 F C 0.971 176.820 175.800 0.081 0.000 1.068 79 F CA 0.297 58.292 58.000 -0.008 0.000 1.265 79 F CB -0.098 38.569 39.000 -0.554 0.000 1.087 79 F HN -0.232 nan 8.300 nan 0.000 0.511 80 I N 4.380 124.804 120.570 -0.244 0.000 2.566 80 I HA 0.018 4.188 4.170 0.000 0.000 0.286 80 I C 0.162 176.196 176.117 -0.138 0.000 1.060 80 I CA 0.146 61.295 61.300 -0.251 0.000 2.222 80 I CB -2.111 35.838 38.000 -0.086 0.000 1.534 80 I HN 0.120 nan 8.210 nan 0.000 0.987 81 L N 1.841 122.975 121.223 -0.148 0.000 2.475 81 L HA 0.077 4.417 4.340 0.000 0.000 0.250 81 L C 2.018 178.788 176.870 -0.168 0.000 1.224 81 L CA -0.115 54.636 54.840 -0.149 0.000 0.821 81 L CB 0.325 42.275 42.059 -0.181 0.000 1.141 81 L HN 0.464 nan 8.230 nan 0.000 0.494 82 S N -0.307 115.248 115.700 -0.242 0.000 2.402 82 S HA -0.202 4.268 4.470 0.000 0.000 0.233 82 S C 1.189 175.726 174.600 -0.105 0.000 1.030 82 S CA 1.302 59.368 58.200 -0.223 0.000 1.003 82 S CB -0.267 62.701 63.200 -0.387 0.000 0.813 82 S HN 0.626 nan 8.310 nan 0.000 0.477 83 K N 1.361 121.706 120.400 -0.092 0.000 2.618 83 K HA 0.524 4.844 4.320 0.000 0.000 0.207 83 K C -0.079 176.479 176.600 -0.069 0.000 1.058 83 K CA 0.133 56.385 56.287 -0.059 0.000 1.086 83 K CB 0.816 33.295 32.500 -0.036 0.000 0.827 83 K HN 0.423 nan 8.250 nan 0.000 0.481 84 A N 2.841 125.603 122.820 -0.097 0.000 2.572 84 A HA -0.002 4.318 4.320 0.000 0.000 0.256 84 A C -1.093 176.466 177.584 -0.042 0.000 1.041 84 A CA -0.703 51.279 52.037 -0.093 0.000 0.790 84 A CB -0.061 18.818 19.000 -0.203 0.000 0.947 84 A HN 0.189 nan 8.150 nan 0.000 0.518 85 P HA -0.087 nan 4.420 nan 0.000 0.217 85 P C 0.151 177.477 177.300 0.043 0.000 1.151 85 P CA 1.020 64.149 63.100 0.048 0.000 0.828 85 P CB 0.179 31.940 31.700 0.102 0.000 0.788 86 N N -0.105 118.628 118.700 0.055 0.000 2.504 86 N HA 0.130 4.870 4.740 0.000 0.000 0.280 86 N C 0.168 175.702 175.510 0.040 0.000 1.052 86 N CA -0.288 52.808 53.050 0.077 0.000 0.887 86 N CB 1.365 39.946 38.487 0.156 0.000 1.323 86 N HN -0.173 nan 8.380 nan 0.000 0.509 87 K N 1.327 121.741 120.400 0.024 0.000 2.374 87 K HA 0.171 4.492 4.320 0.000 0.000 0.196 87 K C -0.380 176.334 176.600 0.191 0.000 1.023 87 K CA -0.033 56.269 56.287 0.025 0.000 1.103 87 K CB 0.176 32.670 32.500 -0.011 0.000 0.848 87 K HN 0.460 nan 8.250 nan 0.000 0.528 88 N N 1.011 119.835 118.700 0.208 0.000 2.470 88 N HA 0.097 4.837 4.740 0.000 0.000 0.268 88 N C -1.126 174.652 175.510 0.448 0.000 1.136 88 N CA -0.026 53.175 53.050 0.251 0.000 0.961 88 N CB 1.299 39.824 38.487 0.063 0.000 1.067 88 N HN -0.207 nan 8.380 nan 0.000 0.468 89 V N 2.892 123.052 119.914 0.410 0.000 2.656 89 V HA 0.340 4.460 4.120 0.000 0.000 0.307 89 V C -0.639 175.493 176.094 0.064 0.000 1.051 89 V CA -0.908 61.551 62.300 0.265 0.000 0.893 89 V CB 2.081 34.004 31.823 0.167 0.000 0.999 89 V HN 0.519 nan 8.190 nan 0.000 0.426 90 L N 5.925 126.954 121.223 -0.324 0.000 2.287 90 L HA 0.633 4.973 4.340 0.000 0.000 0.287 90 L C -0.836 175.820 176.870 -0.356 0.000 1.022 90 L CA -0.209 54.240 54.840 -0.652 0.000 0.814 90 L CB 1.685 42.909 42.059 -1.392 0.000 1.217 90 L HN 0.466 nan 8.230 nan 0.000 0.420 91 V N 6.166 125.925 119.914 -0.258 0.000 2.370 91 V HA 0.271 4.391 4.120 0.000 0.000 0.279 91 V C 0.242 176.245 176.094 -0.150 0.000 1.029 91 V CA -0.639 61.530 62.300 -0.218 0.000 0.870 91 V CB 1.767 33.468 31.823 -0.205 0.000 0.984 91 V HN 0.527 nan 8.190 nan 0.000 0.451 92 V N 4.596 124.441 119.914 -0.114 0.000 2.353 92 V HA 0.267 4.387 4.120 0.000 0.000 0.264 92 V C 0.571 176.658 176.094 -0.012 0.000 1.049 92 V CA 0.124 62.389 62.300 -0.058 0.000 0.896 92 V CB 1.233 33.038 31.823 -0.031 0.000 1.025 92 V HN 0.853 nan 8.190 nan 0.000 0.475 93 S N 3.492 119.190 115.700 -0.003 0.000 2.442 93 S HA 0.460 4.930 4.470 0.000 0.000 0.297 93 S C 0.908 175.542 174.600 0.056 0.000 1.131 93 S CA -0.033 58.187 58.200 0.033 0.000 1.092 93 S CB 1.043 64.257 63.200 0.023 0.000 0.998 93 S HN 0.941 nan 8.310 nan 0.000 0.478 94 T N 1.055 115.663 114.554 0.089 0.000 3.091 94 T HA 0.597 4.948 4.350 0.000 0.000 0.277 94 T C 0.679 175.449 174.700 0.117 0.000 0.996 94 T CA 0.115 62.267 62.100 0.087 0.000 0.897 94 T CB 0.270 69.190 68.868 0.086 0.000 1.109 94 T HN 0.952 nan 8.240 nan 0.000 0.534 95 G N 0.507 109.403 108.800 0.160 0.000 2.323 95 G HA2 0.317 4.277 3.960 0.000 0.000 0.291 95 G HA3 0.317 4.277 3.960 0.000 0.000 0.291 95 G C 0.294 175.324 174.900 0.217 0.000 1.278 95 G CA 0.015 45.253 45.100 0.230 0.000 0.860 95 G HN -0.118 nan 8.290 nan 0.000 0.504 96 T N 0.514 115.204 114.554 0.226 0.000 2.665 96 T HA -0.133 4.217 4.350 0.000 0.000 0.268 96 T C 2.051 176.690 174.700 -0.103 0.000 1.035 96 T CA 2.540 64.631 62.100 -0.016 0.000 1.151 96 T CB -0.373 68.391 68.868 -0.174 0.000 0.862 96 T HN 0.322 nan 8.240 nan 0.000 0.438 97 F N 1.647 121.708 119.950 0.185 0.000 2.234 97 F HA -0.030 4.497 4.527 0.000 0.000 0.299 97 F C 2.834 178.686 175.800 0.088 0.000 1.087 97 F CA 0.615 58.754 58.000 0.231 0.000 1.340 97 F CB -0.718 38.480 39.000 0.331 0.000 1.031 97 F HN 0.068 nan 8.300 nan 0.000 0.500 98 S N -0.012 115.833 115.700 0.242 0.000 2.356 98 S HA -0.194 4.276 4.470 0.000 0.000 0.223 98 S C 1.633 176.240 174.600 0.012 0.000 1.032 98 S CA 1.563 59.839 58.200 0.127 0.000 1.005 98 S CB -0.392 62.872 63.200 0.107 0.000 0.867 98 S HN 0.355 nan 8.310 nan 0.000 0.449 99 D N 1.239 121.644 120.400 0.009 0.000 2.097 99 D HA -0.065 4.576 4.640 0.000 0.000 0.195 99 D C 2.126 178.392 176.300 -0.057 0.000 0.989 99 D CA 0.977 54.959 54.000 -0.029 0.000 0.827 99 D CB -0.287 40.496 40.800 -0.029 0.000 0.966 99 D HN 0.327 nan 8.370 nan 0.000 0.456 100 R N -0.206 120.250 120.500 -0.074 0.000 2.120 100 R HA -0.046 4.294 4.340 0.000 0.000 0.234 100 R C 2.394 178.531 176.300 -0.271 0.000 1.123 100 R CA 0.447 56.511 56.100 -0.061 0.000 0.975 100 R CB -0.386 29.977 30.300 0.105 0.000 0.866 100 R HN 0.278 nan 8.270 nan 0.000 0.446 101 F N 1.024 120.456 119.950 -0.863 0.000 2.186 101 F HA -0.174 4.354 4.527 0.001 0.000 0.299 101 F C 2.323 177.879 175.800 -0.406 0.000 1.090 101 F CA 0.617 57.934 58.000 -1.140 0.000 1.307 101 F CB 0.016 38.343 39.000 -1.123 0.000 1.019 101 F HN 0.063 nan 8.300 nan 0.000 0.489 102 A N 0.346 123.101 122.820 -0.109 0.000 1.902 102 A HA -0.264 4.056 4.320 0.000 0.000 0.217 102 A C 1.583 179.172 177.584 0.008 0.000 1.181 102 A CA 2.261 54.243 52.037 -0.091 0.000 0.623 102 A CB -1.073 17.883 19.000 -0.073 0.000 0.818 102 A HN 0.449 nan 8.150 nan 0.000 0.443 103 D N -0.957 119.462 120.400 0.031 0.000 2.087 103 D HA -0.182 4.458 4.640 0.000 0.000 0.192 103 D C 2.006 178.397 176.300 0.153 0.000 0.993 103 D CA 1.652 55.699 54.000 0.078 0.000 0.828 103 D CB -0.487 40.363 40.800 0.083 0.000 0.968 103 D HN 0.479 nan 8.370 nan 0.000 0.448 104 C N 0.204 119.645 119.300 0.236 0.000 2.385 104 C HA -0.177 4.283 4.460 0.000 0.000 0.275 104 C C 2.519 177.770 174.990 0.434 0.000 1.207 104 C CA 0.589 59.848 59.018 0.402 0.000 1.760 104 C CB -1.178 26.907 27.740 0.575 0.000 2.051 104 C HN 0.267 nan 8.230 nan 0.000 0.467 105 L N 1.209 122.624 121.223 0.321 0.000 1.990 105 L HA -0.131 4.209 4.340 0.000 0.000 0.213 105 L C 2.849 179.850 176.870 0.219 0.000 1.072 105 L CA 2.007 56.994 54.840 0.245 0.000 0.755 105 L CB -1.262 40.837 42.059 0.067 0.000 0.889 105 L HN 0.417 nan 8.230 nan 0.000 0.432 106 R N -1.290 119.296 120.500 0.145 0.000 2.081 106 R HA -0.112 4.228 4.340 0.000 0.000 0.235 106 R C 2.216 178.571 176.300 0.091 0.000 1.131 106 R CA 1.474 57.635 56.100 0.101 0.000 0.960 106 R CB -0.564 29.775 30.300 0.065 0.000 0.856 106 R HN 0.307 nan 8.270 nan 0.000 0.436 107 S N 0.132 115.890 115.700 0.097 0.000 2.440 107 S HA -0.142 4.329 4.470 0.000 0.000 0.238 107 S C 1.156 175.690 174.600 -0.109 0.000 1.010 107 S CA 1.163 59.359 58.200 -0.007 0.000 0.972 107 S CB -0.182 63.007 63.200 -0.019 0.000 0.774 107 S HN 0.351 nan 8.310 nan 0.000 0.501 108 Y N 0.481 120.812 120.300 0.052 0.000 2.466 108 Y HA 0.317 4.868 4.550 0.001 0.000 0.272 108 Y C 1.758 177.644 175.900 -0.023 0.000 1.169 108 Y CA 0.146 58.261 58.100 0.024 0.000 1.285 108 Y CB 0.277 38.772 38.460 0.059 0.000 1.078 108 Y HN 0.323 nan 8.280 nan 0.000 0.523 109 G N -0.367 108.489 108.800 0.093 0.000 2.148 109 G HA2 -0.132 3.829 3.960 0.000 0.000 0.203 109 G HA3 -0.132 3.829 3.960 0.000 0.000 0.203 109 G C 0.145 175.078 174.900 0.055 0.000 0.993 109 G CA -0.184 44.938 45.100 0.037 0.000 0.661 109 G HN 0.539 nan 8.290 nan 0.000 0.518 110 A N 0.245 123.125 122.820 0.101 0.000 2.327 110 A HA 0.699 5.019 4.320 0.000 0.000 0.283 110 A C 0.383 178.028 177.584 0.101 0.000 1.127 110 A CA -0.235 51.873 52.037 0.117 0.000 0.810 110 A CB 0.515 19.621 19.000 0.177 0.000 1.066 110 A HN 0.272 nan 8.150 nan 0.000 0.492 111 Q N 1.732 121.595 119.800 0.105 0.000 2.361 111 Q HA 0.335 4.676 4.340 0.000 0.000 0.250 111 Q C -0.551 175.526 176.000 0.127 0.000 1.023 111 Q CA -0.044 55.814 55.803 0.092 0.000 0.915 111 Q CB 0.789 29.572 28.738 0.074 0.000 1.238 111 Q HN 0.406 nan 8.270 nan 0.000 0.451 112 V N 2.551 122.523 119.914 0.097 0.000 2.481 112 V HA 0.316 4.436 4.120 0.000 0.000 0.286 112 V C -0.144 176.000 176.094 0.083 0.000 1.042 112 V CA -0.670 61.680 62.300 0.084 0.000 0.928 112 V CB 1.819 33.660 31.823 0.030 0.000 0.986 112 V HN 0.563 nan 8.190 nan 0.000 0.462 113 D N 2.094 122.546 120.400 0.086 0.000 2.362 113 D HA 0.627 5.267 4.640 0.000 0.000 0.247 113 D C -0.951 175.330 176.300 -0.031 0.000 1.050 113 D CA -0.097 53.945 54.000 0.070 0.000 0.839 113 D CB 2.206 43.123 40.800 0.194 0.000 1.283 113 D HN 0.316 nan 8.370 nan 0.000 0.477 114 V N 2.562 122.464 119.914 -0.021 0.000 2.448 114 V HA 0.474 4.594 4.120 0.000 0.000 0.295 114 V C -0.463 175.610 176.094 -0.036 0.000 1.025 114 V CA -0.842 61.431 62.300 -0.044 0.000 0.859 114 V CB 1.846 33.653 31.823 -0.027 0.000 0.988 114 V HN 0.326 nan 8.190 nan 0.000 0.431 115 V N 7.087 126.968 119.914 -0.054 0.000 2.459 115 V HA 0.669 4.790 4.120 0.000 0.000 0.295 115 V C -0.070 176.010 176.094 -0.023 0.000 1.029 115 V CA -0.400 61.877 62.300 -0.039 0.000 0.874 115 V CB 1.691 33.478 31.823 -0.060 0.000 0.985 115 V HN 0.975 nan 8.190 nan 0.000 0.438 116 R N 5.082 125.577 120.500 -0.007 0.000 2.960 116 R HA 0.664 5.004 4.340 0.000 0.000 0.249 116 R C -2.649 173.656 176.300 0.008 0.000 1.192 116 R CA -1.883 54.221 56.100 0.007 0.000 1.035 116 R CB 1.323 31.633 30.300 0.017 0.000 1.234 116 R HN 0.451 nan 8.270 nan 0.000 0.493 117 P HA 0.189 nan 4.420 nan 0.000 0.278 117 P C 0.221 177.528 177.300 0.012 0.000 1.266 117 P CA -0.470 62.638 63.100 0.012 0.000 0.807 117 P CB 0.604 32.315 31.700 0.017 0.000 1.094 118 L N -1.168 120.059 121.223 0.007 0.000 2.240 118 L HA 0.073 4.413 4.340 0.000 0.000 0.211 118 L C 1.217 178.093 176.870 0.010 0.000 1.106 118 L CA 1.287 56.131 54.840 0.006 0.000 0.793 118 L CB -0.329 41.731 42.059 0.001 0.000 0.927 118 L HN 0.411 nan 8.230 nan 0.000 0.446 119 K N -0.157 120.250 120.400 0.011 0.000 2.532 119 K HA 0.404 4.724 4.320 0.000 0.000 0.265 119 K C -0.911 175.698 176.600 0.015 0.000 0.948 119 K CA -0.750 55.545 56.287 0.013 0.000 0.842 119 K CB 2.160 34.664 32.500 0.008 0.000 1.392 119 K HN -0.181 nan 8.250 nan 0.000 0.436 120 I N 2.217 122.796 120.570 0.016 0.000 2.648 120 I HA 0.096 4.266 4.170 0.000 0.000 0.284 120 I C 1.161 177.266 176.117 -0.019 0.000 1.153 120 I CA 1.451 62.746 61.300 -0.008 0.000 1.426 120 I CB 0.749 38.733 38.000 -0.028 0.000 1.381 120 I HN 1.053 nan 8.210 nan 0.000 0.571 121 G N 4.085 112.858 108.800 -0.046 0.000 2.144 121 G HA2 -0.179 3.781 3.960 0.000 0.000 0.218 121 G HA3 -0.179 3.781 3.960 0.000 0.000 0.218 121 G C -0.108 174.787 174.900 -0.009 0.000 0.988 121 G CA -0.434 44.642 45.100 -0.041 0.000 0.659 121 G HN 0.660 nan 8.290 nan 0.000 0.522 122 E N -0.045 120.154 120.200 -0.001 0.000 2.359 122 E HA 0.645 4.996 4.350 0.000 0.000 0.266 122 E C 0.226 176.833 176.600 0.012 0.000 0.920 122 E CA -0.316 56.088 56.400 0.006 0.000 0.788 122 E CB 1.690 31.393 29.700 0.005 0.000 1.279 122 E HN 0.374 nan 8.360 nan 0.000 0.438 123 S N -0.377 115.330 115.700 0.012 0.000 2.669 123 S HA 0.394 4.864 4.470 0.000 0.000 0.270 123 S C 0.205 174.810 174.600 0.007 0.000 1.225 123 S CA -0.934 57.276 58.200 0.017 0.000 0.991 123 S CB 0.934 64.144 63.200 0.016 0.000 0.987 123 S HN 0.246 nan 8.310 nan 0.000 0.552 124 V N 2.748 122.665 119.914 0.005 0.000 2.614 124 V HA 0.251 4.371 4.120 0.000 0.000 0.291 124 V C -2.116 173.968 176.094 -0.016 0.000 1.049 124 V CA -1.448 60.849 62.300 -0.005 0.000 1.038 124 V CB 0.115 31.931 31.823 -0.011 0.000 0.980 124 V HN 0.758 nan 8.190 nan 0.000 0.481 125 P HA 0.031 nan 4.420 nan 0.000 0.264 125 P C 0.589 177.868 177.300 -0.035 0.000 1.193 125 P CA -0.203 62.883 63.100 -0.024 0.000 0.763 125 P CB 0.574 32.263 31.700 -0.020 0.000 0.810 126 L N 4.825 126.021 121.223 -0.044 0.000 2.042 126 L HA -0.222 4.118 4.340 0.000 0.000 0.210 126 L C 2.075 178.912 176.870 -0.055 0.000 1.076 126 L CA 1.899 56.704 54.840 -0.059 0.000 0.749 126 L CB -0.977 41.040 42.059 -0.069 0.000 0.893 126 L HN 0.440 nan 8.230 nan 0.000 0.432 127 E N -0.546 119.628 120.200 -0.043 0.000 2.153 127 E HA -0.275 4.075 4.350 0.000 0.000 0.194 127 E C 2.270 178.851 176.600 -0.032 0.000 0.988 127 E CA 1.611 57.989 56.400 -0.037 0.000 0.811 127 E CB -0.947 28.736 29.700 -0.029 0.000 0.746 127 E HN 0.615 nan 8.360 nan 0.000 0.466 128 L N 0.468 121.673 121.223 -0.030 0.000 2.156 128 L HA -0.042 4.299 4.340 0.000 0.000 0.208 128 L C 2.584 179.435 176.870 -0.032 0.000 1.095 128 L CA 0.650 55.475 54.840 -0.024 0.000 0.770 128 L CB -0.088 41.959 42.059 -0.021 0.000 0.914 128 L HN 0.064 nan 8.230 nan 0.000 0.439 129 I N -0.519 120.023 120.570 -0.047 0.000 2.202 129 I HA -0.296 3.875 4.170 0.000 0.000 0.242 129 I C 2.658 178.739 176.117 -0.059 0.000 1.091 129 I CA 1.790 63.050 61.300 -0.066 0.000 1.368 129 I CB -0.640 37.310 38.000 -0.084 0.000 1.058 129 I HN 0.406 nan 8.210 nan 0.000 0.410 130 T N -1.449 113.072 114.554 -0.056 0.000 2.746 130 T HA -0.252 4.098 4.350 0.000 0.000 0.267 130 T C 1.754 176.442 174.700 -0.019 0.000 1.039 130 T CA 1.532 63.605 62.100 -0.047 0.000 1.142 130 T CB -0.462 68.374 68.868 -0.052 0.000 0.866 130 T HN 0.456 nan 8.240 nan 0.000 0.444 131 E N 0.902 121.093 120.200 -0.015 0.000 2.049 131 E HA -0.245 4.105 4.350 0.000 0.000 0.198 131 E C 2.267 178.883 176.600 0.026 0.000 1.007 131 E CA 1.244 57.644 56.400 0.001 0.000 0.809 131 E CB -0.105 29.594 29.700 -0.002 0.000 0.749 131 E HN 0.292 nan 8.360 nan 0.000 0.450 132 K N 0.396 120.814 120.400 0.031 0.000 2.097 132 K HA -0.093 4.227 4.320 0.000 0.000 0.206 132 K C 2.274 178.985 176.600 0.185 0.000 1.049 132 K CA 0.712 57.053 56.287 0.090 0.000 0.933 132 K CB -0.324 32.194 32.500 0.031 0.000 0.717 132 K HN 0.311 nan 8.250 nan 0.000 0.442 133 L N 0.462 121.743 121.223 0.098 0.000 2.275 133 L HA -0.124 4.216 4.340 0.000 0.000 0.215 133 L C 2.169 179.100 176.870 0.100 0.000 1.119 133 L CA 0.677 55.595 54.840 0.131 0.000 0.790 133 L CB -0.092 41.979 42.059 0.020 0.000 0.919 133 L HN 0.052 nan 8.230 nan 0.000 0.443 134 S N -0.494 115.240 115.700 0.056 0.000 2.371 134 S HA -0.144 4.326 4.470 0.000 0.000 0.219 134 S C 1.772 176.382 174.600 0.017 0.000 1.040 134 S CA 0.693 58.907 58.200 0.024 0.000 0.958 134 S CB -0.045 63.159 63.200 0.006 0.000 0.860 134 S HN 0.528 nan 8.310 nan 0.000 0.487 135 Q N 0.936 120.752 119.800 0.027 0.000 2.515 135 Q HA 0.011 4.351 4.340 0.000 0.000 0.215 135 Q C -0.198 175.790 176.000 -0.021 0.000 0.983 135 Q CA 0.844 56.653 55.803 0.009 0.000 0.905 135 Q CB -0.136 28.615 28.738 0.021 0.000 0.961 135 Q HN 0.324 nan 8.270 nan 0.000 0.503 136 N N 0.107 118.786 118.700 -0.036 0.000 2.708 136 N HA 0.178 4.918 4.740 0.000 0.000 0.257 136 N C -1.675 173.713 175.510 -0.204 0.000 1.373 136 N CA -0.212 52.725 53.050 -0.187 0.000 0.843 136 N CB 2.128 40.376 38.487 -0.398 0.000 1.503 136 N HN 0.186 nan 8.380 nan 0.000 0.504 137 S N 0.363 115.891 115.700 -0.286 0.000 2.601 137 S HA 0.503 4.973 4.470 0.000 0.000 0.312 137 S C -1.141 173.326 174.600 -0.221 0.000 1.107 137 S CA -0.656 57.449 58.200 -0.160 0.000 1.129 137 S CB -0.211 62.939 63.200 -0.084 0.000 0.982 137 S HN 0.373 nan 8.310 nan 0.000 0.469 138 Y N 1.724 122.031 120.300 0.012 0.000 2.310 138 Y HA 0.529 5.079 4.550 0.000 0.000 0.326 138 Y C 1.726 177.662 175.900 0.060 0.000 1.151 138 Y CA -0.214 57.912 58.100 0.043 0.000 1.195 138 Y CB 1.092 39.564 38.460 0.020 0.000 1.210 138 Y HN 0.759 nan 8.280 nan 0.000 0.483 139 G N 1.427 110.423 108.800 0.327 0.000 2.484 139 G HA2 0.304 4.265 3.960 0.000 0.000 0.218 139 G HA3 0.304 4.265 3.960 0.000 0.000 0.218 139 G C 0.104 175.099 174.900 0.159 0.000 1.130 139 G CA 0.795 46.125 45.100 0.384 0.000 0.784 139 G HN 0.773 nan 8.290 nan 0.000 0.543 140 A N -1.699 121.174 122.820 0.088 0.000 2.608 140 A HA 0.632 4.952 4.320 0.000 0.000 0.292 140 A C -1.778 175.774 177.584 -0.054 0.000 1.066 140 A CA -0.333 51.657 52.037 -0.077 0.000 0.676 140 A CB 1.598 20.376 19.000 -0.371 0.000 1.277 140 A HN 0.878 nan 8.150 nan 0.000 0.413 141 V N 1.347 121.206 119.914 -0.091 0.000 2.709 141 V HA 0.848 4.968 4.120 0.000 0.000 0.308 141 V C -0.173 175.848 176.094 -0.122 0.000 1.062 141 V CA 0.468 62.688 62.300 -0.135 0.000 0.901 141 V CB 2.169 33.922 31.823 -0.117 0.000 1.003 141 V HN 1.724 nan 8.190 nan 0.000 0.425 142 T N 3.503 117.939 114.554 -0.196 0.000 2.918 142 T HA 0.868 5.219 4.350 0.000 0.000 0.286 142 T C -0.913 173.755 174.700 -0.053 0.000 1.026 142 T CA -0.689 61.297 62.100 -0.190 0.000 1.031 142 T CB 1.734 70.319 68.868 -0.471 0.000 1.046 142 T HN 0.768 nan 8.240 nan 0.000 0.479 143 V N 1.689 121.631 119.914 0.046 0.000 2.808 143 V HA 0.471 4.591 4.120 0.000 0.000 0.308 143 V C -0.151 176.042 176.094 0.165 0.000 1.099 143 V CA -0.959 61.405 62.300 0.106 0.000 0.920 143 V CB 2.512 34.434 31.823 0.163 0.000 1.014 143 V HN 1.121 nan 8.190 nan 0.000 0.425 144 T N 2.889 117.556 114.554 0.188 0.000 2.891 144 T HA 0.223 4.573 4.350 0.000 0.000 0.315 144 T C 1.103 175.947 174.700 0.240 0.000 1.054 144 T CA 0.060 62.300 62.100 0.233 0.000 0.958 144 T CB -0.153 68.860 68.868 0.242 0.000 1.008 144 T HN 0.824 nan 8.240 nan 0.000 0.521 145 H N 2.932 122.077 119.070 0.126 0.000 2.325 145 H HA -0.079 4.478 4.556 0.001 0.000 0.293 145 H C 0.224 175.602 175.328 0.084 0.000 1.106 145 H CA 0.913 57.037 56.048 0.126 0.000 1.247 145 H CB 0.357 30.215 29.762 0.160 0.000 1.359 145 H HN 0.259 nan 8.280 nan 0.000 0.488 146 V N 1.665 121.629 119.914 0.083 0.000 2.524 146 V HA 0.080 4.201 4.120 0.000 0.000 0.297 146 V C -0.803 175.301 176.094 0.017 0.000 1.035 146 V CA -0.829 61.458 62.300 -0.021 0.000 0.867 146 V CB 1.675 33.416 31.823 -0.137 0.000 1.004 146 V HN 0.293 nan 8.190 nan 0.000 0.426 147 D N 3.163 123.604 120.400 0.067 0.000 2.313 147 D HA 0.169 4.810 4.640 0.000 0.000 0.239 147 D C 1.051 177.410 176.300 0.098 0.000 1.142 147 D CA -0.123 53.958 54.000 0.135 0.000 0.847 147 D CB 2.092 43.022 40.800 0.217 0.000 1.082 147 D HN 0.540 nan 8.370 nan 0.000 0.480 148 T N 1.598 116.152 114.554 0.000 0.000 3.051 148 T HA -0.126 4.224 4.350 0.000 0.000 0.269 148 T C 1.892 176.739 174.700 0.246 0.000 1.127 148 T CA 1.361 63.467 62.100 0.009 0.000 1.107 148 T CB 0.119 68.850 68.868 -0.230 0.000 0.898 148 T HN 0.512 nan 8.240 nan 0.000 0.517 149 S N 1.378 117.349 115.700 0.452 0.000 2.395 149 S HA -0.077 4.393 4.470 0.000 0.000 0.225 149 S C 2.153 176.878 174.600 0.209 0.000 1.027 149 S CA 1.225 59.675 58.200 0.417 0.000 0.965 149 S CB -0.562 62.899 63.200 0.435 0.000 0.812 149 S HN 0.603 nan 8.310 nan 0.000 0.482 150 T N -2.660 111.949 114.554 0.091 0.000 3.001 150 T HA 0.643 4.994 4.350 0.000 0.000 0.251 150 T C 1.024 175.688 174.700 -0.061 0.000 1.040 150 T CA 0.510 62.555 62.100 -0.092 0.000 0.985 150 T CB -0.024 68.789 68.868 -0.093 0.000 1.011 150 T HN 1.364 nan 8.240 nan 0.000 0.509 151 A N 0.315 123.141 122.820 0.010 0.000 2.869 151 A HA -0.046 4.274 4.320 0.000 0.000 0.280 151 A C 0.249 177.822 177.584 -0.019 0.000 1.458 151 A CA 0.582 52.614 52.037 -0.008 0.000 0.776 151 A CB -2.624 16.367 19.000 -0.014 0.000 1.028 151 A HN 0.632 nan 8.150 nan 0.000 0.547 152 V N 0.080 119.994 119.914 -0.001 0.000 2.481 152 V HA 0.620 4.741 4.120 0.000 0.000 0.286 152 V C 0.313 176.416 176.094 0.016 0.000 1.042 152 V CA -0.212 62.092 62.300 0.005 0.000 0.928 152 V CB 1.592 33.425 31.823 0.018 0.000 0.986 152 V HN 0.772 nan 8.190 nan 0.000 0.462 153 L N 4.703 125.934 121.223 0.014 0.000 2.296 153 L HA 0.607 4.947 4.340 0.000 0.000 0.286 153 L C 0.160 177.081 176.870 0.085 0.000 1.023 153 L CA 0.597 55.458 54.840 0.034 0.000 0.812 153 L CB 1.690 43.756 42.059 0.011 0.000 1.223 153 L HN 0.663 nan 8.230 nan 0.000 0.421 154 S N 2.910 118.708 115.700 0.162 0.000 2.578 154 S HA 0.279 4.749 4.470 0.000 0.000 0.283 154 S C -0.661 174.010 174.600 0.118 0.000 1.195 154 S CA -0.542 57.736 58.200 0.130 0.000 1.050 154 S CB 1.041 64.323 63.200 0.137 0.000 1.012 154 S HN 0.642 nan 8.310 nan 0.000 0.511 155 D N 2.464 122.868 120.400 0.007 0.000 2.402 155 D HA 0.136 4.776 4.640 0.000 0.000 0.235 155 D C 0.914 177.080 176.300 -0.222 0.000 1.226 155 D CA -0.081 53.863 54.000 -0.094 0.000 0.918 155 D CB 0.200 40.936 40.800 -0.106 0.000 1.043 155 D HN 0.441 nan 8.370 nan 0.000 0.506 156 L N 3.281 124.286 121.223 -0.362 0.000 2.141 156 L HA -0.112 4.228 4.340 0.000 0.000 0.209 156 L C 2.481 178.840 176.870 -0.853 0.000 1.094 156 L CA 0.717 55.269 54.840 -0.481 0.000 0.763 156 L CB -0.145 41.605 42.059 -0.515 0.000 0.908 156 L HN 0.354 nan 8.230 nan 0.000 0.437 157 K N 0.415 120.061 120.400 -1.256 0.000 2.026 157 K HA -0.205 4.115 4.320 0.000 0.000 0.208 157 K C 2.150 178.410 176.600 -0.568 0.000 1.048 157 K CA 1.471 57.066 56.287 -1.153 0.000 0.929 157 K CB -0.051 31.989 32.500 -0.767 0.000 0.713 157 K HN 0.269 nan 8.250 nan 0.000 0.439 158 A N 1.343 123.921 122.820 -0.403 0.000 1.855 158 A HA -0.134 4.186 4.320 0.000 0.000 0.215 158 A C 2.104 179.521 177.584 -0.279 0.000 1.191 158 A CA 1.513 53.390 52.037 -0.266 0.000 0.613 158 A CB -0.644 18.243 19.000 -0.187 0.000 0.829 158 A HN 0.325 nan 8.150 nan 0.000 0.442 159 I N 1.014 121.411 120.570 -0.288 0.000 2.208 159 I HA -0.289 3.881 4.170 0.000 0.000 0.245 159 I C 2.859 178.671 176.117 -0.510 0.000 1.097 159 I CA 1.689 62.805 61.300 -0.307 0.000 1.363 159 I CB -0.351 37.527 38.000 -0.203 0.000 1.051 159 I HN 0.520 nan 8.210 nan 0.000 0.413 160 S N 0.391 115.711 115.700 -0.633 0.000 2.399 160 S HA -0.246 4.224 4.470 0.000 0.000 0.231 160 S C 1.878 176.210 174.600 -0.446 0.000 1.022 160 S CA 1.025 58.753 58.200 -0.786 0.000 0.983 160 S CB -0.517 62.395 63.200 -0.480 0.000 0.803 160 S HN 0.529 nan 8.310 nan 0.000 0.480 161 Q N 1.161 120.768 119.800 -0.322 0.000 2.123 161 Q HA 0.164 4.504 4.340 0.000 0.000 0.199 161 Q C 2.604 178.487 176.000 -0.194 0.000 0.966 161 Q CA 1.163 56.839 55.803 -0.210 0.000 0.845 161 Q CB -0.501 28.137 28.738 -0.167 0.000 0.907 161 Q HN 0.748 nan 8.270 nan 0.000 0.439 162 A N 0.889 123.580 122.820 -0.215 0.000 1.933 162 A HA -0.166 4.154 4.320 0.000 0.000 0.218 162 A C 2.001 179.479 177.584 -0.177 0.000 1.175 162 A CA 1.087 53.021 52.037 -0.172 0.000 0.628 162 A CB -0.535 18.365 19.000 -0.166 0.000 0.814 162 A HN 0.291 nan 8.150 nan 0.000 0.444 163 I N -0.713 119.705 120.570 -0.254 0.000 2.233 163 I HA -0.231 3.939 4.170 0.000 0.000 0.243 163 I C 2.392 178.407 176.117 -0.171 0.000 1.093 163 I CA 1.419 62.578 61.300 -0.236 0.000 1.380 163 I CB -0.289 37.487 38.000 -0.373 0.000 1.067 163 I HN 0.249 nan 8.210 nan 0.000 0.413 164 K N 0.130 120.423 120.400 -0.179 0.000 2.152 164 K HA -0.251 4.069 4.320 0.000 0.000 0.206 164 K C 2.167 178.715 176.600 -0.088 0.000 1.048 164 K CA 1.344 57.561 56.287 -0.117 0.000 0.933 164 K CB -0.103 32.334 32.500 -0.105 0.000 0.721 164 K HN 0.161 nan 8.250 nan 0.000 0.447 165 Q N -0.118 119.625 119.800 -0.095 0.000 2.089 165 Q HA -0.020 4.320 4.340 0.000 0.000 0.195 165 Q C 1.607 177.571 176.000 -0.060 0.000 0.963 165 Q CA 1.675 57.435 55.803 -0.071 0.000 0.834 165 Q CB 0.228 28.921 28.738 -0.075 0.000 0.906 165 Q HN 0.191 nan 8.270 nan 0.000 0.452 166 T N -1.656 112.858 114.554 -0.067 0.000 3.040 166 T HA 0.180 4.530 4.350 0.000 0.000 0.252 166 T C 0.372 175.049 174.700 -0.039 0.000 1.064 166 T CA 0.667 62.738 62.100 -0.048 0.000 1.110 166 T CB 0.223 69.063 68.868 -0.046 0.000 0.921 166 T HN 0.034 nan 8.240 nan 0.000 0.480 167 S N 1.447 117.115 115.700 -0.053 0.000 2.708 167 S HA 0.248 4.718 4.470 0.000 0.000 0.141 167 S C -2.207 172.352 174.600 -0.069 0.000 1.349 167 S CA -0.997 57.177 58.200 -0.043 0.000 1.206 167 S CB 0.914 64.107 63.200 -0.011 0.000 1.603 167 S HN 0.006 nan 8.310 nan 0.000 0.415 168 P HA -0.191 nan 4.420 nan 0.000 0.217 168 P C 1.365 178.610 177.300 -0.092 0.000 1.148 168 P CA 1.244 64.300 63.100 -0.073 0.000 0.828 168 P CB 0.090 31.759 31.700 -0.051 0.000 0.783 169 E N 0.058 120.195 120.200 -0.106 0.000 2.208 169 E HA -0.080 4.270 4.350 0.000 0.000 0.193 169 E C 0.760 177.166 176.600 -0.323 0.000 0.988 169 E CA 0.608 56.901 56.400 -0.178 0.000 0.828 169 E CB -1.444 28.180 29.700 -0.127 0.000 0.763 169 E HN 0.087 nan 8.360 nan 0.000 0.478 170 T N 0.957 115.389 114.554 -0.204 0.000 2.888 170 T HA 0.153 4.503 4.350 0.000 0.000 0.301 170 T C -0.502 174.089 174.700 -0.183 0.000 1.001 170 T CA -0.514 61.471 62.100 -0.190 0.000 1.147 170 T CB -0.289 68.559 68.868 -0.035 0.000 0.931 170 T HN -0.033 nan 8.240 nan 0.000 0.541 171 F N 5.041 124.972 119.950 -0.032 0.000 2.538 171 F HA 0.315 4.843 4.527 0.002 0.000 0.371 171 F C 0.349 176.122 175.800 -0.045 0.000 1.087 171 F CA -0.883 57.087 58.000 -0.049 0.000 1.250 171 F CB 0.097 39.023 39.000 -0.123 0.000 1.110 171 F HN 0.475 nan 8.300 nan 0.000 0.570 172 F N 4.920 124.876 119.950 0.011 0.000 2.375 172 F HA 0.497 5.025 4.527 0.001 0.000 0.362 172 F C -0.680 175.027 175.800 -0.155 0.000 1.129 172 F CA -1.465 56.477 58.000 -0.096 0.000 1.154 172 F CB 0.092 39.040 39.000 -0.087 0.000 1.205 172 F HN 0.053 nan 8.300 nan 0.000 0.513 173 V N 6.959 126.717 119.914 -0.260 0.000 2.398 173 V HA 0.490 4.610 4.120 0.000 0.000 0.286 173 V C -0.453 175.456 176.094 -0.308 0.000 1.026 173 V CA -0.813 61.233 62.300 -0.423 0.000 0.868 173 V CB 1.510 32.872 31.823 -0.770 0.000 0.982 173 V HN 0.451 nan 8.190 nan 0.000 0.443 174 V N 3.522 123.301 119.914 -0.225 0.000 2.487 174 V HA 0.374 4.494 4.120 0.000 0.000 0.298 174 V C -0.300 175.856 176.094 0.103 0.000 1.028 174 V CA -0.606 61.654 62.300 -0.068 0.000 0.860 174 V CB 2.001 33.792 31.823 -0.054 0.000 0.991 174 V HN 0.901 nan 8.190 nan 0.000 0.427 175 D N 4.387 124.911 120.400 0.207 0.000 2.422 175 D HA 0.344 4.984 4.640 0.000 0.000 0.227 175 D C 0.592 176.972 176.300 0.134 0.000 1.190 175 D CA -0.134 54.001 54.000 0.225 0.000 0.905 175 D CB 1.657 42.670 40.800 0.354 0.000 1.034 175 D HN 0.646 nan 8.370 nan 0.000 0.507 176 A N 3.616 126.448 122.820 0.021 0.000 2.460 176 A HA 0.141 4.461 4.320 0.000 0.000 0.258 176 A C 2.034 179.534 177.584 -0.140 0.000 1.300 176 A CA -0.228 51.757 52.037 -0.087 0.000 0.913 176 A CB 0.052 18.817 19.000 -0.392 0.000 1.031 176 A HN 0.465 nan 8.150 nan 0.000 0.512 177 V N -1.155 118.700 119.914 -0.098 0.000 2.317 177 V HA -0.323 3.797 4.120 0.000 0.000 0.251 177 V C 2.046 178.034 176.094 -0.176 0.000 1.065 177 V CA 2.234 64.445 62.300 -0.148 0.000 1.049 177 V CB -0.602 31.125 31.823 -0.160 0.000 0.651 177 V HN 0.725 nan 8.190 nan 0.000 0.450 178 C N -0.126 119.073 119.300 -0.168 0.000 2.647 178 C HA 0.429 4.890 4.460 0.000 0.000 0.296 178 C C 2.164 177.041 174.990 -0.187 0.000 1.403 178 C CA 0.316 59.225 59.018 -0.180 0.000 1.781 178 C CB -1.479 26.146 27.740 -0.192 0.000 2.464 178 C HN 0.746 nan 8.230 nan 0.000 0.559 179 S N -0.812 114.769 115.700 -0.198 0.000 2.818 179 S HA 0.342 4.812 4.470 0.000 0.000 0.251 179 S C 0.224 174.701 174.600 -0.206 0.000 1.083 179 S CA 0.009 58.068 58.200 -0.235 0.000 0.871 179 S CB -0.488 62.555 63.200 -0.261 0.000 0.831 179 S HN 0.381 nan 8.310 nan 0.000 0.470 180 I N 3.330 123.740 120.570 -0.266 0.000 2.668 180 I HA 0.399 4.569 4.170 0.000 0.000 0.285 180 I C 1.551 177.562 176.117 -0.176 0.000 1.168 180 I CA 1.433 62.556 61.300 -0.295 0.000 1.424 180 I CB 0.421 38.084 38.000 -0.562 0.000 1.377 180 I HN 0.699 nan 8.210 nan 0.000 0.560 181 G N 4.267 113.069 108.800 0.002 0.000 2.232 181 G HA2 -0.290 3.670 3.960 0.000 0.000 0.226 181 G HA3 -0.290 3.670 3.960 0.000 0.000 0.226 181 G C 0.662 175.582 174.900 0.033 0.000 0.996 181 G CA 0.202 45.320 45.100 0.030 0.000 0.626 181 G HN 0.865 nan 8.290 nan 0.000 0.509 182 C N -1.236 118.000 119.300 -0.107 0.000 4.100 182 C HA 0.697 5.157 4.460 0.000 0.000 0.393 182 C C 0.078 174.957 174.990 -0.184 0.000 1.619 182 C CA -0.000 58.775 59.018 -0.405 0.000 1.976 182 C CB 0.608 27.772 27.740 -0.960 0.000 2.992 182 C HN 0.302 nan 8.230 nan 0.000 0.694 183 E N 2.121 122.116 120.200 -0.342 0.000 2.256 183 E HA 0.333 4.683 4.350 0.000 0.000 0.267 183 E C -1.074 174.845 176.600 -1.135 0.000 0.892 183 E CA -0.099 55.989 56.400 -0.520 0.000 0.775 183 E CB 1.917 31.406 29.700 -0.352 0.000 1.207 183 E HN 0.578 nan 8.360 nan 0.000 0.420 184 E N 2.305 121.774 120.200 -1.218 0.000 2.417 184 E HA 0.085 4.435 4.350 0.000 0.000 0.261 184 E C -1.317 175.013 176.600 -0.450 0.000 1.000 184 E CA 0.183 55.612 56.400 -1.618 0.000 0.919 184 E CB 0.287 29.628 29.700 -0.597 0.000 0.955 184 E HN 0.316 nan 8.360 nan 0.000 0.455 185 F N 3.985 123.533 119.950 -0.669 0.000 2.653 185 F HA 0.266 4.794 4.527 0.001 0.000 0.327 185 F C -1.331 174.122 175.800 -0.578 0.000 1.195 185 F CA -0.695 57.077 58.000 -0.381 0.000 0.993 185 F CB 1.657 40.649 39.000 -0.013 0.000 1.259 185 F HN 0.362 nan 8.300 nan 0.000 0.478 186 E N 7.106 126.144 120.200 -1.936 0.000 2.256 186 E HA 0.094 4.444 4.350 0.000 0.000 0.243 186 E C 0.321 176.331 176.600 -0.983 0.000 0.925 186 E CA -0.278 55.336 56.400 -1.311 0.000 0.748 186 E CB 0.949 29.691 29.700 -1.595 0.000 1.206 186 E HN 0.772 nan 8.360 nan 0.000 0.428 187 F N 2.937 122.550 119.950 -0.562 0.000 2.046 187 F HA -0.256 4.272 4.527 0.001 0.000 0.297 187 F C 1.479 177.193 175.800 -0.143 0.000 1.123 187 F CA 1.981 59.831 58.000 -0.250 0.000 1.199 187 F CB 0.421 39.461 39.000 0.067 0.000 0.972 187 F HN 0.301 nan 8.300 nan 0.000 0.474 188 D N -0.068 120.370 120.400 0.063 0.000 2.084 188 D HA -0.201 4.439 4.640 0.000 0.000 0.196 188 D C 2.221 178.490 176.300 -0.052 0.000 0.985 188 D CA 1.583 55.597 54.000 0.024 0.000 0.826 188 D CB -0.630 40.221 40.800 0.085 0.000 0.978 188 D HN 0.489 nan 8.370 nan 0.000 0.456 189 E N -0.387 119.748 120.200 -0.108 0.000 2.085 189 E HA -0.171 4.179 4.350 0.000 0.000 0.194 189 E C 1.265 177.936 176.600 0.118 0.000 0.994 189 E CA 0.903 57.277 56.400 -0.043 0.000 0.801 189 E CB -0.028 29.604 29.700 -0.114 0.000 0.743 189 E HN 0.296 nan 8.360 nan 0.000 0.453 190 W N 0.108 121.345 121.300 -0.104 0.000 3.180 190 W HA 0.323 4.983 4.660 -0.000 0.000 0.254 190 W C 1.123 177.621 176.519 -0.035 0.000 1.318 190 W CA 0.665 57.961 57.345 -0.082 0.000 1.608 190 W CB -0.513 28.894 29.460 -0.089 0.000 1.124 190 W HN 0.283 nan 8.180 nan 0.000 0.694 191 G N 1.040 109.891 108.800 0.085 0.000 2.246 191 G HA2 -0.263 3.697 3.960 0.000 0.000 0.273 191 G HA3 -0.263 3.697 3.960 0.000 0.000 0.273 191 G C -0.003 174.935 174.900 0.064 0.000 1.055 191 G CA 0.098 45.217 45.100 0.030 0.000 0.851 191 G HN 0.017 nan 8.290 nan 0.000 0.500 192 V N 0.406 120.167 119.914 -0.255 0.000 2.572 192 V HA 0.184 4.304 4.120 0.000 0.000 0.291 192 V C 1.199 176.894 176.094 -0.665 0.000 1.039 192 V CA 0.448 62.442 62.300 -0.510 0.000 1.055 192 V CB 1.365 32.704 31.823 -0.806 0.000 0.969 192 V HN 0.382 nan 8.190 nan 0.000 0.482 193 D N 2.565 122.837 120.400 -0.213 0.000 2.324 193 D HA 0.103 4.744 4.640 0.000 0.000 0.212 193 D C -0.053 176.295 176.300 0.079 0.000 0.984 193 D CA 1.105 55.108 54.000 0.006 0.000 0.885 193 D CB 0.751 41.656 40.800 0.175 0.000 0.996 193 D HN 0.430 nan 8.370 nan 0.000 0.505 194 F N 0.810 120.618 119.950 -0.237 0.000 2.653 194 F HA 0.496 5.023 4.527 0.000 0.000 0.327 194 F C -1.626 174.116 175.800 -0.096 0.000 1.195 194 F CA -0.903 56.965 58.000 -0.220 0.000 0.993 194 F CB 1.500 40.119 39.000 -0.636 0.000 1.259 194 F HN -0.211 nan 8.300 nan 0.000 0.478 195 A N 6.363 128.854 122.820 -0.548 0.000 2.355 195 A HA 0.870 5.190 4.320 0.000 0.000 0.317 195 A C -1.842 175.371 177.584 -0.619 0.000 1.094 195 A CA -0.681 51.164 52.037 -0.319 0.000 0.764 195 A CB 1.375 20.459 19.000 0.139 0.000 1.230 195 A HN 1.019 nan 8.150 nan 0.000 0.448 196 L N -0.207 120.861 121.223 -0.259 0.000 2.408 196 L HA 0.991 5.331 4.340 0.000 0.000 0.268 196 L C -0.341 176.510 176.870 -0.031 0.000 0.986 196 L CA -0.296 54.454 54.840 -0.151 0.000 0.820 196 L CB 1.966 44.008 42.059 -0.028 0.000 1.303 196 L HN 0.606 nan 8.230 nan 0.000 0.411 197 T N 0.821 115.368 114.554 -0.012 0.000 2.778 197 T HA 0.927 5.277 4.350 0.000 0.000 0.293 197 T C -1.019 173.618 174.700 -0.104 0.000 1.144 197 T CA 0.082 62.123 62.100 -0.098 0.000 1.010 197 T CB 1.739 70.486 68.868 -0.203 0.000 1.325 197 T HN 1.153 nan 8.240 nan 0.000 0.515 198 A N 0.206 122.945 122.820 -0.135 0.000 2.387 198 A HA 0.717 5.038 4.320 0.000 0.000 0.298 198 A C 1.190 178.707 177.584 -0.112 0.000 1.165 198 A CA 0.220 52.184 52.037 -0.120 0.000 0.814 198 A CB 0.986 19.903 19.000 -0.138 0.000 1.357 198 A HN 1.054 nan 8.150 nan 0.000 0.443 199 S N -0.976 114.669 115.700 -0.091 0.000 2.439 199 S HA 0.060 4.530 4.470 0.000 0.000 0.224 199 S C 0.689 175.242 174.600 -0.078 0.000 1.029 199 S CA 0.601 58.752 58.200 -0.081 0.000 0.946 199 S CB -0.411 62.751 63.200 -0.064 0.000 0.797 199 S HN 0.729 nan 8.310 nan 0.000 0.504 203 I N 0.763 121.281 120.570 -0.087 0.000 2.676 203 I HA 0.069 4.239 4.170 0.000 0.000 0.259 203 I C 1.801 177.889 176.117 -0.048 0.000 1.194 203 I CA 1.435 62.684 61.300 -0.086 0.000 1.473 203 I CB -0.018 37.909 38.000 -0.122 0.000 1.096 203 I HN 0.720 nan 8.210 nan 0.000 0.443 204 G N 1.668 110.449 108.800 -0.033 0.000 2.246 204 G HA2 -0.178 3.783 3.960 0.000 0.000 0.273 204 G HA3 -0.178 3.783 3.960 0.000 0.000 0.273 204 G C 0.106 174.990 174.900 -0.026 0.000 1.055 204 G CA 0.233 45.324 45.100 -0.016 0.000 0.851 204 G HN 0.607 nan 8.290 nan 0.000 0.500 205 A N -0.650 122.146 122.820 -0.040 0.000 2.346 205 A HA 1.011 5.331 4.320 0.000 0.000 0.313 205 A C -2.318 175.242 177.584 -0.040 0.000 1.140 205 A CA -1.675 50.337 52.037 -0.040 0.000 0.826 205 A CB 1.480 20.451 19.000 -0.049 0.000 1.332 205 A HN 0.127 nan 8.150 nan 0.000 0.457 206 P HA 0.361 nan 4.420 nan 0.000 0.272 206 P C -0.367 176.907 177.300 -0.043 0.000 1.240 206 P CA 0.097 63.175 63.100 -0.037 0.000 0.791 206 P CB 0.559 32.239 31.700 -0.032 0.000 0.978 207 A N 1.036 123.831 122.820 -0.042 0.000 2.351 207 A HA 0.548 4.868 4.320 0.000 0.000 0.257 207 A C 1.172 178.732 177.584 -0.040 0.000 1.087 207 A CA 0.558 52.568 52.037 -0.045 0.000 0.798 207 A CB -0.826 18.148 19.000 -0.043 0.000 1.033 207 A HN 0.785 nan 8.150 nan 0.000 0.488 208 G N -0.363 108.412 108.800 -0.041 0.000 2.425 208 G HA2 -0.041 3.920 3.960 0.000 0.000 0.177 208 G HA3 -0.041 3.920 3.960 0.000 0.000 0.177 208 G C -0.254 174.631 174.900 -0.025 0.000 0.999 208 G CA -0.029 45.053 45.100 -0.031 0.000 0.723 208 G HN 0.701 nan 8.290 nan 0.000 0.491 209 L N 1.422 122.624 121.223 -0.036 0.000 2.362 209 L HA 0.780 5.120 4.340 0.000 0.000 0.271 209 L C -0.016 176.834 176.870 -0.034 0.000 1.002 209 L CA -0.974 53.847 54.840 -0.030 0.000 0.818 209 L CB 2.223 44.257 42.059 -0.042 0.000 1.298 209 L HN 0.144 nan 8.230 nan 0.000 0.420 210 S N 3.205 118.894 115.700 -0.017 0.000 2.437 210 S HA 0.702 5.172 4.470 0.000 0.000 0.305 210 S C -0.738 173.863 174.600 0.001 0.000 1.109 210 S CA -0.481 57.708 58.200 -0.020 0.000 1.099 210 S CB 0.496 63.698 63.200 0.002 0.000 1.004 210 S HN 0.438 nan 8.310 nan 0.000 0.475 211 I N 4.723 125.298 120.570 0.008 0.000 2.420 211 I HA 0.355 4.526 4.170 0.000 0.000 0.282 211 I C -0.081 176.099 176.117 0.106 0.000 1.019 211 I CA -0.334 61.005 61.300 0.064 0.000 1.130 211 I CB 1.692 39.719 38.000 0.046 0.000 1.262 211 I HN 0.702 nan 8.210 nan 0.000 0.454 212 S N 6.345 122.067 115.700 0.037 0.000 2.634 212 S HA 0.874 5.344 4.470 0.000 0.000 0.296 212 S C -1.105 173.249 174.600 -0.411 0.000 1.104 212 S CA -0.824 57.244 58.200 -0.220 0.000 0.920 212 S CB 2.669 65.719 63.200 -0.250 0.000 1.111 212 S HN 0.412 nan 8.310 nan 0.000 0.493 213 L N 0.698 121.394 121.223 -0.879 0.000 2.436 213 L HA 0.701 5.041 4.340 0.000 0.000 0.268 213 L C -1.485 175.101 176.870 -0.474 0.000 0.974 213 L CA -0.237 54.074 54.840 -0.881 0.000 0.826 213 L CB 1.538 42.503 42.059 -1.824 0.000 1.291 213 L HN 1.045 nan 8.230 nan 0.000 0.406 214 C N 2.540 121.829 119.300 -0.020 0.000 2.329 214 C HA 0.756 5.216 4.460 0.000 0.000 0.329 214 C C 0.539 175.764 174.990 0.392 0.000 1.275 214 C CA -0.724 58.518 59.018 0.373 0.000 1.726 214 C CB 0.925 29.049 27.740 0.640 0.000 2.291 214 C HN 0.900 nan 8.230 nan 0.000 0.514 215 S N 2.020 118.050 115.700 0.552 0.000 2.585 215 S HA 0.124 4.594 4.470 0.000 0.000 0.273 215 S C 1.244 176.054 174.600 0.351 0.000 1.339 215 S CA 0.201 58.682 58.200 0.468 0.000 1.028 215 S CB 1.117 64.513 63.200 0.325 0.000 0.906 215 S HN 0.831 nan 8.310 nan 0.000 0.528 216 S N 1.361 117.220 115.700 0.264 0.000 2.374 216 S HA -0.244 4.226 4.470 0.000 0.000 0.227 216 S C 2.045 176.783 174.600 0.229 0.000 1.037 216 S CA 1.821 60.144 58.200 0.205 0.000 1.024 216 S CB -0.669 62.625 63.200 0.158 0.000 0.861 216 S HN 0.829 nan 8.310 nan 0.000 0.456 217 R N -0.794 119.870 120.500 0.273 0.000 2.080 217 R HA -0.044 4.296 4.340 0.000 0.000 0.236 217 R C 1.125 177.676 176.300 0.417 0.000 1.137 217 R CA 1.371 57.677 56.100 0.342 0.000 0.943 217 R CB -0.463 30.068 30.300 0.385 0.000 0.846 217 R HN 0.477 nan 8.270 nan 0.000 0.431 221 Y N 1.776 122.053 120.300 -0.040 0.000 2.133 221 Y HA 0.135 4.685 4.550 -0.000 0.000 0.287 221 Y C 2.170 177.940 175.900 -0.217 0.000 1.134 221 Y CA 2.642 60.713 58.100 -0.048 0.000 1.133 221 Y CB -0.425 38.091 38.460 0.094 0.000 0.987 221 Y HN 0.074 nan 8.280 nan 0.000 0.502 222 A N 0.440 123.084 122.820 -0.294 0.000 1.986 222 A HA -0.168 4.153 4.320 0.000 0.000 0.220 222 A C 1.939 179.377 177.584 -0.245 0.000 1.171 222 A CA 1.998 53.813 52.037 -0.369 0.000 0.640 222 A CB -1.045 17.633 19.000 -0.537 0.000 0.811 222 A HN 0.582 nan 8.150 nan 0.000 0.451 223 L N -0.602 120.518 121.223 -0.171 0.000 2.667 223 L HA 0.133 4.473 4.340 0.000 0.000 0.232 223 L C 0.621 177.427 176.870 -0.108 0.000 1.138 223 L CA -0.250 54.524 54.840 -0.110 0.000 0.921 223 L CB -0.212 41.816 42.059 -0.051 0.000 1.180 223 L HN 0.231 nan 8.230 nan 0.000 0.487 224 N N 1.130 119.737 118.700 -0.156 0.000 2.968 224 N HA -0.056 4.684 4.740 0.000 0.000 0.271 224 N C 0.721 176.146 175.510 -0.140 0.000 1.174 224 N CA 0.195 53.168 53.050 -0.128 0.000 1.096 224 N CB 0.413 38.823 38.487 -0.128 0.000 1.403 224 N HN 0.120 nan 8.380 nan 0.000 0.522 225 D N 0.699 121.043 120.400 -0.093 0.000 2.104 225 D HA -0.209 4.432 4.640 0.000 0.000 0.194 225 D C 1.738 178.010 176.300 -0.047 0.000 0.994 225 D CA 2.087 56.050 54.000 -0.062 0.000 0.830 225 D CB 0.197 40.976 40.800 -0.035 0.000 0.959 225 D HN 0.491 nan 8.370 nan 0.000 0.452 226 S N -0.901 114.774 115.700 -0.041 0.000 2.400 226 S HA -0.173 4.297 4.470 0.000 0.000 0.232 226 S C 1.919 176.499 174.600 -0.034 0.000 1.025 226 S CA 0.798 58.981 58.200 -0.029 0.000 0.993 226 S CB -0.257 62.930 63.200 -0.023 0.000 0.808 226 S HN 0.085 nan 8.310 nan 0.000 0.478 227 K N 1.552 121.918 120.400 -0.056 0.000 2.056 227 K HA 0.208 4.528 4.320 0.000 0.000 0.205 227 K C 1.621 178.167 176.600 -0.090 0.000 1.035 227 K CA 0.983 57.233 56.287 -0.060 0.000 0.955 227 K CB -0.614 31.850 32.500 -0.059 0.000 0.769 227 K HN 0.395 nan 8.250 nan 0.000 0.447 228 N N 0.411 119.005 118.700 -0.177 0.000 2.412 228 N HA 0.022 4.762 4.740 0.000 0.000 0.184 228 N C 0.976 176.386 175.510 -0.166 0.000 1.101 228 N CA 0.857 53.763 53.050 -0.239 0.000 0.881 228 N CB 0.649 38.792 38.487 -0.574 0.000 0.969 228 N HN 0.357 nan 8.380 nan 0.000 0.459 229 G N 1.000 109.743 108.800 -0.096 0.000 2.587 229 G HA2 -0.206 3.754 3.960 0.000 0.000 0.212 229 G HA3 -0.206 3.754 3.960 0.000 0.000 0.212 229 G C -0.655 174.257 174.900 0.020 0.000 1.327 229 G CA -0.158 44.941 45.100 -0.001 0.000 0.898 229 G HN 0.502 nan 8.290 nan 0.000 0.551 230 H N -1.261 117.779 119.070 -0.050 0.000 2.630 230 H HA 0.747 5.303 4.556 0.000 0.000 0.343 230 H C 0.015 175.341 175.328 -0.004 0.000 1.232 230 H CA -0.417 55.610 56.048 -0.036 0.000 1.294 230 H CB 0.940 30.693 29.762 -0.014 0.000 1.746 230 H HN 0.685 nan 8.280 nan 0.000 0.593 231 V N 1.970 121.900 119.914 0.025 0.000 2.488 231 V HA -0.010 4.110 4.120 0.000 0.000 0.277 231 V C 0.758 176.899 176.094 0.077 0.000 1.046 231 V CA -0.409 61.900 62.300 0.016 0.000 0.986 231 V CB 0.311 32.156 31.823 0.037 0.000 0.989 231 V HN 0.772 nan 8.190 nan 0.000 0.475 232 H N 4.591 123.663 119.070 0.002 0.000 3.014 232 H HA 0.565 5.121 4.556 0.000 0.000 0.266 232 H C 0.219 175.651 175.328 0.173 0.000 1.455 232 H CA 0.845 56.935 56.048 0.070 0.000 1.402 232 H CB 0.256 30.038 29.762 0.033 0.000 1.626 232 H HN 0.873 nan 8.280 nan 0.000 0.520 233 G N 2.896 111.753 108.800 0.095 0.000 2.333 233 G HA2 0.008 3.968 3.960 0.000 0.000 0.288 233 G HA3 0.008 3.968 3.960 0.000 0.000 0.288 233 G C -1.732 173.341 174.900 0.289 0.000 1.286 233 G CA -0.007 45.219 45.100 0.211 0.000 0.865 233 G HN 0.433 nan 8.290 nan 0.000 0.506 234 Y N -1.901 118.512 120.300 0.187 0.000 3.331 234 Y HA 0.328 4.879 4.550 0.001 0.000 0.172 234 Y C 2.147 178.242 175.900 0.325 0.000 0.942 234 Y CA 0.913 59.138 58.100 0.208 0.000 1.797 234 Y CB -0.306 38.275 38.460 0.202 0.000 1.426 234 Y HN 0.510 nan 8.280 nan 0.000 0.316 235 F N 1.888 122.104 119.950 0.443 0.000 2.202 235 F HA -0.148 4.380 4.527 0.001 0.000 0.301 235 F C 2.142 178.246 175.800 0.506 0.000 1.082 235 F CA 2.026 60.317 58.000 0.485 0.000 1.313 235 F CB -0.117 39.131 39.000 0.414 0.000 1.024 235 F HN 0.159 nan 8.300 nan 0.000 0.495 236 S N -1.472 114.471 115.700 0.406 0.000 2.605 236 S HA 0.112 4.582 4.470 0.000 0.000 0.217 236 S C 0.855 175.514 174.600 0.100 0.000 0.958 236 S CA 0.017 58.365 58.200 0.246 0.000 0.919 236 S CB -0.640 62.716 63.200 0.259 0.000 0.780 236 S HN 0.216 nan 8.310 nan 0.000 0.507 237 S N 1.578 117.302 115.700 0.040 0.000 2.430 237 S HA 0.292 4.762 4.470 0.000 0.000 0.282 237 S C 1.014 175.539 174.600 -0.125 0.000 1.186 237 S CA -0.725 57.424 58.200 -0.085 0.000 1.060 237 S CB -0.030 63.054 63.200 -0.194 0.000 0.966 237 S HN 0.320 nan 8.310 nan 0.000 0.501 238 L N 6.333 127.469 121.223 -0.146 0.000 2.079 238 L HA -0.020 4.320 4.340 0.000 0.000 0.210 238 L C 2.585 179.408 176.870 -0.079 0.000 1.081 238 L CA 1.723 56.438 54.840 -0.208 0.000 0.752 238 L CB -0.730 41.213 42.059 -0.195 0.000 0.896 238 L HN 0.696 nan 8.230 nan 0.000 0.433 239 R N -0.870 119.559 120.500 -0.118 0.000 2.117 239 R HA -0.167 4.173 4.340 0.000 0.000 0.243 239 R C 2.256 178.422 176.300 -0.224 0.000 1.143 239 R CA 1.411 57.436 56.100 -0.125 0.000 0.968 239 R CB -0.402 29.823 30.300 -0.125 0.000 0.863 239 R HN 0.402 nan 8.270 nan 0.000 0.444 240 R N -0.946 119.294 120.500 -0.433 0.000 2.127 240 R HA -0.058 4.282 4.340 0.000 0.000 0.217 240 R C 1.667 177.451 176.300 -0.860 0.000 1.074 240 R CA 1.069 56.661 56.100 -0.845 0.000 0.991 240 R CB -0.021 29.360 30.300 -1.532 0.000 0.895 240 R HN 0.318 nan 8.270 nan 0.000 0.450 241 W N 0.314 121.331 121.300 -0.472 0.000 2.737 241 W HA 0.038 4.698 4.660 0.000 0.000 0.262 241 W C 2.014 178.620 176.519 0.144 0.000 1.282 241 W CA 0.445 57.705 57.345 -0.142 0.000 1.386 241 W CB 0.080 29.540 29.460 -0.001 0.000 1.099 241 W HN -0.019 nan 8.180 nan 0.000 0.621 242 T N 1.276 116.078 114.554 0.413 0.000 2.607 242 T HA -0.219 4.132 4.350 0.000 0.000 0.267 242 T C -0.679 174.092 174.700 0.117 0.000 1.049 242 T CA 1.750 64.036 62.100 0.310 0.000 1.162 242 T CB -1.781 67.224 68.868 0.228 0.000 0.863 242 T HN -0.044 nan 8.240 nan 0.000 0.424 243 P HA -0.009 nan 4.420 nan 0.000 0.217 243 P C 0.655 177.972 177.300 0.027 0.000 1.148 243 P CA 0.759 63.865 63.100 0.011 0.000 0.828 243 P CB -0.188 31.496 31.700 -0.027 0.000 0.783 247 N N 0.428 119.095 118.700 -0.055 0.000 2.043 247 N HA -0.172 4.569 4.740 0.000 0.000 0.193 247 N C 1.632 177.103 175.510 -0.065 0.000 1.037 247 N CA 1.393 54.395 53.050 -0.081 0.000 0.851 247 N CB -0.075 38.331 38.487 -0.134 0.000 1.027 247 N HN 0.050 nan 8.380 nan 0.000 0.422 248 Y N 1.445 121.697 120.300 -0.080 0.000 2.151 248 Y HA -0.202 4.348 4.550 0.000 0.000 0.284 248 Y C 2.436 178.230 175.900 -0.177 0.000 1.166 248 Y CA 1.173 59.189 58.100 -0.139 0.000 1.163 248 Y CB -0.454 37.807 38.460 -0.332 0.000 0.974 248 Y HN 0.188 nan 8.280 nan 0.000 0.511 249 E N -0.511 119.665 120.200 -0.040 0.000 2.204 249 E HA -0.123 4.227 4.350 0.000 0.000 0.194 249 E C 1.756 178.332 176.600 -0.040 0.000 0.989 249 E CA 0.722 57.075 56.400 -0.079 0.000 0.824 249 E CB -0.142 29.488 29.700 -0.116 0.000 0.756 249 E HN 0.372 nan 8.360 nan 0.000 0.477 250 A N 0.029 122.833 122.820 -0.028 0.000 2.302 250 A HA 0.274 4.594 4.320 0.000 0.000 0.219 250 A C 1.406 178.988 177.584 -0.004 0.000 1.243 250 A CA 0.669 52.694 52.037 -0.020 0.000 0.856 250 A CB -0.451 18.534 19.000 -0.025 0.000 0.893 250 A HN 0.359 nan 8.150 nan 0.000 0.491 251 G N -0.394 108.416 108.800 0.016 0.000 2.225 251 G HA2 -0.336 3.625 3.960 0.000 0.000 0.267 251 G HA3 -0.336 3.625 3.960 0.000 0.000 0.267 251 G C 0.854 175.773 174.900 0.033 0.000 1.024 251 G CA 1.140 46.264 45.100 0.039 0.000 0.784 251 G HN 0.536 nan 8.290 nan 0.000 0.507 252 K N -0.195 120.207 120.400 0.003 0.000 2.172 252 K HA 0.490 4.810 4.320 0.000 0.000 0.203 252 K C 1.483 178.038 176.600 -0.074 0.000 1.040 252 K CA 1.572 57.839 56.287 -0.032 0.000 0.974 252 K CB -0.050 32.418 32.500 -0.053 0.000 0.857 252 K HN 1.804 nan 8.250 nan 0.000 0.464 253 G N -0.073 108.581 108.800 -0.243 0.000 3.399 253 G HA2 0.211 4.171 3.960 0.000 0.000 0.685 253 G HA3 0.211 4.171 3.960 0.000 0.000 0.685 253 G C -0.408 174.318 174.900 -0.290 0.000 0.952 253 G CA -0.176 44.655 45.100 -0.449 0.000 0.793 253 G HN 0.549 nan 8.290 nan 0.000 0.492 254 A N 2.214 124.822 122.820 -0.352 0.000 2.701 254 A HA 1.051 5.371 4.320 0.000 0.000 0.290 254 A C -1.022 176.665 177.584 0.172 0.000 1.267 254 A CA -0.157 51.848 52.037 -0.052 0.000 0.709 254 A CB 1.574 20.543 19.000 -0.052 0.000 1.352 254 A HN 2.298 nan 8.150 nan 0.000 0.519 255 Y N -0.777 119.580 120.300 0.095 0.000 2.390 255 Y HA 0.509 5.059 4.550 0.001 0.000 0.324 255 Y C -0.725 175.281 175.900 0.176 0.000 1.151 255 Y CA -0.615 57.610 58.100 0.207 0.000 1.053 255 Y CB 1.553 40.157 38.460 0.240 0.000 1.277 255 Y HN 0.767 nan 8.280 nan 0.000 0.432 256 F N 3.905 123.299 119.950 -0.927 0.000 2.463 256 F HA 0.808 5.336 4.527 0.001 0.000 0.271 256 F C -0.536 174.496 175.800 -1.280 0.000 0.888 256 F CA 0.717 58.095 58.000 -1.038 0.000 1.149 256 F CB 0.424 38.776 39.000 -1.081 0.000 1.071 256 F HN 0.528 nan 8.300 nan 0.000 0.802 257 A N 0.638 122.813 122.820 -1.074 0.000 2.408 257 A HA 0.533 4.853 4.320 0.000 0.000 0.295 257 A C -0.585 177.118 177.584 0.198 0.000 1.040 257 A CA -0.413 51.348 52.037 -0.460 0.000 0.707 257 A CB 0.211 19.081 19.000 -0.216 0.000 1.235 257 A HN 0.097 nan 8.150 nan 0.000 0.418 258 T N 5.621 120.372 114.554 0.328 0.000 2.750 258 T HA 0.227 4.577 4.350 0.000 0.000 0.277 258 T C -1.823 172.972 174.700 0.159 0.000 0.996 258 T CA 0.568 62.736 62.100 0.114 0.000 1.195 258 T CB -0.417 68.378 68.868 -0.122 0.000 0.963 258 T HN 0.568 nan 8.240 nan 0.000 0.516 259 P HA 0.321 nan 4.420 nan 0.000 0.279 259 P C -2.866 174.387 177.300 -0.077 0.000 1.252 259 P CA -2.235 60.928 63.100 0.105 0.000 0.811 259 P CB 0.266 32.063 31.700 0.162 0.000 1.035 260 P HA -0.017 nan 4.420 nan 0.000 0.256 260 P C 1.391 178.610 177.300 -0.134 0.000 1.688 260 P CA -0.104 62.938 63.100 -0.096 0.000 1.162 260 P CB -0.284 31.381 31.700 -0.059 0.000 1.870 261 V N 1.439 121.214 119.914 -0.232 0.000 2.250 261 V HA -0.385 3.735 4.120 0.000 0.000 0.250 261 V C 1.901 177.989 176.094 -0.010 0.000 1.060 261 V CA 1.833 63.994 62.300 -0.233 0.000 1.030 261 V CB -1.576 29.997 31.823 -0.415 0.000 0.643 261 V HN 0.205 nan 8.190 nan 0.000 0.445 262 Q N 0.152 119.929 119.800 -0.038 0.000 2.124 262 Q HA 0.056 4.397 4.340 0.000 0.000 0.202 262 Q C 2.235 178.225 176.000 -0.015 0.000 0.977 262 Q CA 2.028 57.824 55.803 -0.011 0.000 0.850 262 Q CB -0.456 28.269 28.738 -0.020 0.000 0.901 262 Q HN 0.702 nan 8.270 nan 0.000 0.429 263 L N -0.264 120.937 121.223 -0.036 0.000 2.093 263 L HA -0.153 4.188 4.340 0.000 0.000 0.208 263 L C 1.843 178.678 176.870 -0.058 0.000 1.085 263 L CA 0.592 55.405 54.840 -0.046 0.000 0.755 263 L CB -0.382 41.645 42.059 -0.055 0.000 0.904 263 L HN 0.316 nan 8.230 nan 0.000 0.435 264 I N 0.028 120.555 120.570 -0.071 0.000 2.315 264 I HA -0.258 3.912 4.170 0.000 0.000 0.248 264 I C 2.231 178.312 176.117 -0.061 0.000 1.117 264 I CA 1.344 62.569 61.300 -0.126 0.000 1.404 264 I CB -1.441 36.422 38.000 -0.229 0.000 1.071 264 I HN 0.353 nan 8.210 nan 0.000 0.419 265 N N 0.608 119.314 118.700 0.009 0.000 2.120 265 N HA -0.188 4.552 4.740 0.000 0.000 0.188 265 N C 2.072 177.575 175.510 -0.012 0.000 1.024 265 N CA 1.772 54.830 53.050 0.012 0.000 0.852 265 N CB -0.030 38.485 38.487 0.047 0.000 1.003 265 N HN 0.160 nan 8.380 nan 0.000 0.424 266 S N -0.637 115.052 115.700 -0.017 0.000 2.355 266 S HA -0.054 4.416 4.470 0.000 0.000 0.222 266 S C 1.787 176.368 174.600 -0.031 0.000 1.031 266 S CA 0.839 59.026 58.200 -0.022 0.000 0.993 266 S CB -0.546 62.640 63.200 -0.024 0.000 0.859 266 S HN 0.394 nan 8.310 nan 0.000 0.453 267 L N 2.094 123.292 121.223 -0.041 0.000 2.127 267 L HA -0.069 4.271 4.340 0.000 0.000 0.211 267 L C 1.892 178.738 176.870 -0.040 0.000 1.089 267 L CA 2.505 57.318 54.840 -0.045 0.000 0.757 267 L CB -0.993 41.034 42.059 -0.054 0.000 0.899 267 L HN 0.393 nan 8.230 nan 0.000 0.434 268 D N -1.184 119.192 120.400 -0.040 0.000 2.104 268 D HA -0.199 4.442 4.640 0.000 0.000 0.194 268 D C 2.040 178.321 176.300 -0.032 0.000 0.994 268 D CA 1.837 55.816 54.000 -0.035 0.000 0.830 268 D CB -0.043 40.733 40.800 -0.039 0.000 0.959 268 D HN 0.203 nan 8.370 nan 0.000 0.452 269 V N 0.756 120.653 119.914 -0.028 0.000 2.295 269 V HA -0.193 3.927 4.120 0.000 0.000 0.246 269 V C 2.626 178.702 176.094 -0.030 0.000 1.049 269 V CA 1.767 64.051 62.300 -0.026 0.000 1.024 269 V CB -1.067 30.744 31.823 -0.020 0.000 0.648 269 V HN 0.377 nan 8.190 nan 0.000 0.447 270 A N -0.248 122.552 122.820 -0.032 0.000 1.908 270 A HA -0.190 4.130 4.320 0.000 0.000 0.218 270 A C 2.240 179.798 177.584 -0.043 0.000 1.181 270 A CA 1.953 53.969 52.037 -0.035 0.000 0.627 270 A CB -0.560 18.417 19.000 -0.038 0.000 0.818 270 A HN 0.507 nan 8.150 nan 0.000 0.445 271 L N -1.089 120.106 121.223 -0.047 0.000 2.093 271 L HA -0.171 4.169 4.340 0.000 0.000 0.208 271 L C 2.612 179.450 176.870 -0.052 0.000 1.085 271 L CA 1.536 56.342 54.840 -0.056 0.000 0.755 271 L CB -0.411 41.618 42.059 -0.051 0.000 0.904 271 L HN 0.373 nan 8.230 nan 0.000 0.435 272 K N 0.144 120.518 120.400 -0.043 0.000 2.009 272 K HA -0.206 4.114 4.320 0.000 0.000 0.210 272 K C 1.975 178.548 176.600 -0.045 0.000 1.049 272 K CA 1.624 57.886 56.287 -0.041 0.000 0.929 272 K CB -0.141 32.339 32.500 -0.034 0.000 0.714 272 K HN 0.345 nan 8.250 nan 0.000 0.440 273 E N 0.891 121.067 120.200 -0.040 0.000 2.070 273 E HA -0.222 4.128 4.350 0.000 0.000 0.197 273 E C 2.143 178.714 176.600 -0.049 0.000 1.004 273 E CA 1.653 58.029 56.400 -0.040 0.000 0.805 273 E CB -0.372 29.309 29.700 -0.032 0.000 0.744 273 E HN 0.497 nan 8.360 nan 0.000 0.451 274 I N -1.290 119.248 120.570 -0.054 0.000 2.439 274 I HA -0.169 4.001 4.170 0.000 0.000 0.251 274 I C 2.108 178.166 176.117 -0.098 0.000 1.139 274 I CA 1.211 62.470 61.300 -0.069 0.000 1.438 274 I CB -0.312 37.648 38.000 -0.067 0.000 1.085 274 I HN 0.019 nan 8.210 nan 0.000 0.427 275 L N 0.915 122.086 121.223 -0.087 0.000 2.270 275 L HA 0.008 4.349 4.340 0.000 0.000 0.210 275 L C 2.568 179.392 176.870 -0.077 0.000 1.104 275 L CA 0.849 55.634 54.840 -0.092 0.000 0.804 275 L CB -0.422 41.592 42.059 -0.074 0.000 0.937 275 L HN 0.231 nan 8.230 nan 0.000 0.450 276 E N 0.516 120.679 120.200 -0.063 0.000 2.150 276 E HA -0.239 4.111 4.350 0.000 0.000 0.193 276 E C 1.796 178.362 176.600 -0.057 0.000 0.985 276 E CA 1.454 57.822 56.400 -0.053 0.000 0.814 276 E CB 0.095 29.769 29.700 -0.044 0.000 0.752 276 E HN 0.632 nan 8.360 nan 0.000 0.466 277 E N 0.083 120.244 120.200 -0.066 0.000 2.400 277 E HA 0.152 4.502 4.350 0.000 0.000 0.195 277 E C 0.618 177.167 176.600 -0.085 0.000 1.012 277 E CA 0.427 56.787 56.400 -0.067 0.000 0.875 277 E CB 0.518 30.180 29.700 -0.063 0.000 0.859 277 E HN 0.077 nan 8.360 nan 0.000 0.498 278 G N 0.765 109.497 108.800 -0.115 0.000 2.911 278 G HA2 -0.186 3.774 3.960 0.000 0.000 0.686 278 G HA3 -0.186 3.774 3.960 0.000 0.000 0.686 278 G C 0.018 174.749 174.900 -0.282 0.000 1.136 278 G CA -0.253 44.753 45.100 -0.157 0.000 0.764 278 G HN 0.116 nan 8.290 nan 0.000 0.626 279 L N 1.387 122.336 121.223 -0.458 0.000 2.017 279 L HA -0.085 4.256 4.340 0.000 0.000 0.208 279 L C 2.781 178.864 176.870 -1.311 0.000 1.073 279 L CA 1.549 55.834 54.840 -0.926 0.000 0.745 279 L CB -0.344 41.045 42.059 -1.116 0.000 0.894 279 L HN 0.790 nan 8.230 nan 0.000 0.432 280 H N -0.335 118.232 119.070 -0.840 0.000 2.319 280 H HA -0.213 4.343 4.556 0.000 0.000 0.299 280 H C 2.208 177.424 175.328 -0.187 0.000 1.092 280 H CA 1.801 57.581 56.048 -0.446 0.000 1.302 280 H CB -0.017 29.637 29.762 -0.179 0.000 1.373 280 H HN 0.108 nan 8.280 nan 0.000 0.497 281 K N 1.513 121.873 120.400 -0.067 0.000 2.063 281 K HA -0.123 4.197 4.320 0.000 0.000 0.208 281 K C 2.280 178.865 176.600 -0.025 0.000 1.048 281 K CA 1.242 57.513 56.287 -0.028 0.000 0.928 281 K CB -0.243 32.227 32.500 -0.050 0.000 0.713 281 K HN 0.073 nan 8.250 nan 0.000 0.442 282 R N -0.970 119.469 120.500 -0.101 0.000 2.148 282 R HA -0.103 4.237 4.340 0.000 0.000 0.227 282 R C 1.559 178.023 176.300 0.274 0.000 1.103 282 R CA 1.335 57.442 56.100 0.011 0.000 0.983 282 R CB -0.162 30.111 30.300 -0.044 0.000 0.874 282 R HN 0.321 nan 8.270 nan 0.000 0.451 283 W N 0.898 122.267 121.300 0.116 0.000 2.476 283 W HA -0.036 4.625 4.660 0.000 0.000 0.281 283 W C 1.534 178.102 176.519 0.082 0.000 1.230 283 W CA 0.140 57.550 57.345 0.108 0.000 1.287 283 W CB -0.735 28.741 29.460 0.027 0.000 1.108 283 W HN 0.097 nan 8.180 nan 0.000 0.567 284 D N 0.268 120.831 120.400 0.272 0.000 2.144 284 D HA -0.099 4.542 4.640 0.000 0.000 0.200 284 D C 2.377 178.739 176.300 0.104 0.000 0.978 284 D CA 1.112 55.205 54.000 0.156 0.000 0.833 284 D CB -0.463 40.406 40.800 0.116 0.000 0.961 284 D HN 0.142 nan 8.370 nan 0.000 0.470 285 L N 0.463 121.726 121.223 0.066 0.000 2.046 285 L HA -0.174 4.166 4.340 0.000 0.000 0.208 285 L C 2.525 179.372 176.870 -0.037 0.000 1.077 285 L CA 1.037 55.858 54.840 -0.031 0.000 0.747 285 L CB -0.475 41.512 42.059 -0.120 0.000 0.896 285 L HN 0.166 nan 8.230 nan 0.000 0.432 286 H N -0.403 118.729 119.070 0.102 0.000 2.387 286 H HA -0.155 4.401 4.556 0.001 0.000 0.299 286 H C 2.391 177.811 175.328 0.153 0.000 1.090 286 H CA 1.647 57.780 56.048 0.141 0.000 1.332 286 H CB -0.004 29.869 29.762 0.186 0.000 1.386 286 H HN 0.301 nan 8.280 nan 0.000 0.516 287 R N 1.414 122.034 120.500 0.201 0.000 2.070 287 R HA -0.082 4.258 4.340 0.000 0.000 0.233 287 R C 0.740 177.163 176.300 0.204 0.000 1.137 287 R CA 0.742 56.939 56.100 0.162 0.000 0.945 287 R CB 0.070 30.354 30.300 -0.027 0.000 0.845 287 R HN 0.321 nan 8.270 nan 0.000 0.430 291 D N 1.163 121.697 120.400 0.224 0.000 2.084 291 D HA -0.055 4.585 4.640 0.000 0.000 0.194 291 D C 1.342 177.730 176.300 0.146 0.000 0.990 291 D CA 1.585 55.724 54.000 0.232 0.000 0.826 291 D CB -0.525 40.425 40.800 0.250 0.000 0.971 291 D HN 0.635 nan 8.370 nan 0.000 0.453 292 W N 0.733 122.047 121.300 0.023 0.000 2.318 292 W HA -0.271 4.389 4.660 0.000 0.000 0.313 292 W C 2.088 178.566 176.519 -0.068 0.000 1.221 292 W CA 1.306 58.636 57.345 -0.025 0.000 1.266 292 W CB -0.651 28.792 29.460 -0.027 0.000 1.150 292 W HN -0.064 nan 8.180 nan 0.000 0.496 293 F N 1.589 121.372 119.950 -0.279 0.000 2.163 293 F HA -0.062 4.465 4.527 0.000 0.000 0.297 293 F C 2.261 177.746 175.800 -0.524 0.000 1.094 293 F CA 2.212 59.860 58.000 -0.587 0.000 1.290 293 F CB -0.616 38.326 39.000 -0.096 0.000 1.017 293 F HN -0.205 nan 8.300 nan 0.000 0.483 294 K N -0.361 119.763 120.400 -0.459 0.000 2.155 294 K HA -0.168 4.152 4.320 0.000 0.000 0.203 294 K C 1.926 178.109 176.600 -0.695 0.000 1.052 294 K CA 1.231 57.086 56.287 -0.720 0.000 0.948 294 K CB -0.436 31.419 32.500 -1.075 0.000 0.728 294 K HN 0.280 nan 8.250 nan 0.000 0.448 295 D N 1.002 121.115 120.400 -0.478 0.000 2.092 295 D HA -0.117 4.523 4.640 0.000 0.000 0.193 295 D C 1.763 177.819 176.300 -0.406 0.000 0.994 295 D CA 1.273 55.120 54.000 -0.255 0.000 0.828 295 D CB 0.209 40.910 40.800 -0.166 0.000 0.963 295 D HN -0.002 nan 8.370 nan 0.000 0.450 296 S N 0.374 115.619 115.700 -0.758 0.000 2.368 296 S HA -0.111 4.359 4.470 0.000 0.000 0.225 296 S C 2.228 176.582 174.600 -0.410 0.000 1.030 296 S CA 0.603 58.260 58.200 -0.905 0.000 0.999 296 S CB -0.212 61.710 63.200 -2.130 0.000 0.844 296 S HN 0.292 nan 8.310 nan 0.000 0.459 297 L N 0.796 121.730 121.223 -0.482 0.000 1.988 297 L HA -0.064 4.276 4.340 0.000 0.000 0.207 297 L C 2.437 179.214 176.870 -0.155 0.000 1.071 297 L CA 1.053 55.748 54.840 -0.241 0.000 0.744 297 L CB -0.767 41.023 42.059 -0.448 0.000 0.893 297 L HN 0.209 nan 8.230 nan 0.000 0.433 298 V N 0.141 119.931 119.914 -0.207 0.000 2.244 298 V HA -0.225 3.895 4.120 0.000 0.000 0.244 298 V C 2.207 178.286 176.094 -0.025 0.000 1.042 298 V CA 1.837 64.087 62.300 -0.082 0.000 1.006 298 V CB -0.603 31.197 31.823 -0.038 0.000 0.641 298 V HN 0.458 nan 8.190 nan 0.000 0.446 299 N N 0.724 119.407 118.700 -0.029 0.000 2.132 299 N HA -0.055 4.685 4.740 0.000 0.000 0.187 299 N C 1.941 177.438 175.510 -0.021 0.000 1.038 299 N CA 1.593 54.638 53.050 -0.009 0.000 0.846 299 N CB -0.935 37.551 38.487 -0.002 0.000 1.012 299 N HN 0.457 nan 8.380 nan 0.000 0.429 300 G N 1.760 110.530 108.800 -0.050 0.000 2.491 300 G HA2 -0.172 3.789 3.960 0.000 0.000 0.218 300 G HA3 -0.172 3.789 3.960 0.000 0.000 0.218 300 G C 1.292 176.223 174.900 0.052 0.000 1.180 300 G CA 0.603 45.709 45.100 0.009 0.000 0.774 300 G HN 0.259 nan 8.290 nan 0.000 0.562 301 L N -0.352 120.900 121.223 0.049 0.000 2.700 301 L HA 0.214 4.554 4.340 0.000 0.000 0.234 301 L C 0.694 177.560 176.870 -0.007 0.000 1.156 301 L CA -0.179 54.669 54.840 0.014 0.000 0.946 301 L CB 0.202 42.255 42.059 -0.010 0.000 1.216 301 L HN 0.097 nan 8.230 nan 0.000 0.493 302 Q N 0.563 120.361 119.800 -0.004 0.000 2.457 302 Q HA -0.187 4.153 4.340 0.000 0.000 0.283 302 Q C -0.202 175.798 176.000 0.001 0.000 1.234 302 Q CA 0.959 56.761 55.803 -0.002 0.000 0.877 302 Q CB -1.810 26.926 28.738 -0.003 0.000 1.250 302 Q HN 0.499 nan 8.270 nan 0.000 0.481 303 L N -0.812 120.409 121.223 -0.003 0.000 2.472 303 L HA 0.465 4.805 4.340 0.000 0.000 0.256 303 L C 0.872 177.764 176.870 0.038 0.000 1.111 303 L CA -0.361 54.487 54.840 0.015 0.000 0.800 303 L CB 0.904 42.963 42.059 -0.000 0.000 1.286 303 L HN -0.115 nan 8.230 nan 0.000 0.479 304 T N 0.018 114.627 114.554 0.091 0.000 2.812 304 T HA 0.217 4.567 4.350 0.000 0.000 0.282 304 T C -0.375 174.446 174.700 0.201 0.000 0.990 304 T CA -0.396 61.788 62.100 0.139 0.000 0.960 304 T CB 1.545 70.491 68.868 0.129 0.000 0.948 304 T HN 0.534 nan 8.240 nan 0.000 0.438 305 S N 2.092 117.864 115.700 0.120 0.000 2.580 305 S HA 0.213 4.683 4.470 0.000 0.000 0.274 305 S C 1.531 176.157 174.600 0.043 0.000 1.329 305 S CA -0.678 57.546 58.200 0.040 0.000 1.036 305 S CB 0.549 63.765 63.200 0.028 0.000 0.919 305 S HN 0.458 nan 8.310 nan 0.000 0.515 306 V N 3.769 123.556 119.914 -0.212 0.000 2.453 306 V HA -0.007 4.114 4.120 0.000 0.000 0.247 306 V C 1.291 177.311 176.094 -0.123 0.000 1.048 306 V CA 1.570 63.646 62.300 -0.373 0.000 1.049 306 V CB -0.745 30.613 31.823 -0.775 0.000 0.672 306 V HN 0.938 nan 8.190 nan 0.000 0.457 307 S N 0.816 116.466 115.700 -0.083 0.000 2.554 307 S HA 0.376 4.846 4.470 0.000 0.000 0.278 307 S C 0.040 174.666 174.600 0.044 0.000 1.242 307 S CA -0.673 57.514 58.200 -0.021 0.000 1.051 307 S CB 1.057 64.246 63.200 -0.018 0.000 0.986 307 S HN 0.439 nan 8.310 nan 0.000 0.502 308 R N 1.771 122.299 120.500 0.046 0.000 2.458 308 R HA 0.108 4.449 4.340 0.000 0.000 0.303 308 R C -1.437 174.929 176.300 0.110 0.000 1.013 308 R CA 0.100 56.238 56.100 0.064 0.000 1.026 308 R CB -0.146 30.170 30.300 0.027 0.000 0.948 308 R HN 0.819 nan 8.270 nan 0.000 0.417 309 Y N 6.243 126.535 120.300 -0.013 0.000 2.457 309 Y HA 0.467 5.017 4.550 0.001 0.000 0.343 309 Y C -2.179 173.712 175.900 -0.014 0.000 0.994 309 Y CA -2.193 55.897 58.100 -0.017 0.000 1.031 309 Y CB 1.732 40.177 38.460 -0.025 0.000 1.246 309 Y HN 0.613 nan 8.280 nan 0.000 0.449 310 P HA 0.472 nan 4.420 nan 0.000 0.278 310 P C -1.175 175.909 177.300 -0.361 0.000 1.238 310 P CA -0.196 62.261 63.100 -1.072 0.000 0.794 310 P CB 1.875 33.007 31.700 -0.946 0.000 0.955 311 S N 1.394 116.969 115.700 -0.208 0.000 2.686 311 S HA 0.192 4.663 4.470 0.000 0.000 0.273 311 S C -1.002 173.592 174.600 -0.010 0.000 1.060 311 S CA -0.887 57.268 58.200 -0.075 0.000 0.845 311 S CB 0.517 63.693 63.200 -0.041 0.000 1.086 311 S HN 0.473 nan 8.310 nan 0.000 0.461 315 A N 1.490 124.227 122.820 -0.139 0.000 2.448 315 A HA 0.403 4.723 4.320 0.000 0.000 0.239 315 A C 0.379 177.827 177.584 -0.226 0.000 1.080 315 A CA 0.488 52.429 52.037 -0.160 0.000 0.779 315 A CB -0.053 18.901 19.000 -0.077 0.000 1.026 315 A HN 0.960 nan 8.150 nan 0.000 0.499 316 H N 0.481 119.610 119.070 0.098 0.000 2.586 316 H HA 0.233 4.789 4.556 0.000 0.000 0.273 316 H C 1.862 177.385 175.328 0.324 0.000 0.997 316 H CA 0.720 56.901 56.048 0.223 0.000 1.177 316 H CB 0.453 30.326 29.762 0.185 0.000 1.471 316 H HN 0.679 nan 8.280 nan 0.000 0.538 317 G N 0.439 109.349 108.800 0.183 0.000 2.777 317 G HA2 0.262 4.222 3.960 0.000 0.000 0.211 317 G HA3 0.262 4.222 3.960 0.000 0.000 0.211 317 G C 0.381 175.143 174.900 -0.230 0.000 1.149 317 G CA 0.437 45.567 45.100 0.051 0.000 0.785 317 G HN 0.362 nan 8.290 nan 0.000 0.536 318 L N -3.752 117.315 121.223 -0.259 0.000 2.933 318 L HA 0.809 5.149 4.340 0.000 0.000 0.271 318 L C -1.386 175.432 176.870 -0.085 0.000 1.071 318 L CA -1.161 53.412 54.840 -0.444 0.000 0.938 318 L CB 1.586 43.525 42.059 -0.200 0.000 1.534 318 L HN -0.148 nan 8.230 nan 0.000 0.396 319 T N -0.438 114.131 114.554 0.025 0.000 2.886 319 T HA 0.851 5.201 4.350 0.000 0.000 0.292 319 T C -0.610 174.152 174.700 0.103 0.000 1.012 319 T CA -0.158 62.033 62.100 0.152 0.000 0.982 319 T CB 1.766 70.848 68.868 0.357 0.000 1.018 319 T HN 0.997 nan 8.240 nan 0.000 0.451 320 A N 2.449 125.298 122.820 0.048 0.000 2.363 320 A HA 0.741 5.061 4.320 0.000 0.000 0.296 320 A C -0.121 177.438 177.584 -0.042 0.000 1.237 320 A CA -0.828 51.249 52.037 0.067 0.000 0.773 320 A CB 0.407 19.408 19.000 0.001 0.000 1.153 320 A HN 1.295 nan 8.150 nan 0.000 0.473 321 V N 0.157 120.088 119.914 0.028 0.000 2.604 321 V HA 0.705 4.825 4.120 0.000 0.000 0.305 321 V C -0.699 175.421 176.094 0.044 0.000 1.043 321 V CA -1.149 61.142 62.300 -0.016 0.000 0.888 321 V CB 0.679 32.504 31.823 0.002 0.000 0.995 321 V HN 0.628 nan 8.190 nan 0.000 0.429 322 Y N 2.597 122.947 120.300 0.083 0.000 2.480 322 Y HA 0.608 5.158 4.550 0.000 0.000 0.338 322 Y C 0.558 176.503 175.900 0.075 0.000 1.220 322 Y CA 0.343 58.508 58.100 0.108 0.000 1.430 322 Y CB 1.291 39.777 38.460 0.043 0.000 1.311 322 Y HN 0.608 nan 8.280 nan 0.000 0.575 323 V N 1.294 121.355 119.914 0.245 0.000 3.087 323 V HA 0.406 4.526 4.120 0.000 0.000 0.306 323 V C 0.409 176.567 176.094 0.107 0.000 1.187 323 V CA -0.392 61.986 62.300 0.131 0.000 0.999 323 V CB 1.913 33.788 31.823 0.087 0.000 1.049 323 V HN 0.919 nan 8.190 nan 0.000 0.431 324 A N 2.242 125.098 122.820 0.060 0.000 1.851 324 A HA -0.083 4.237 4.320 0.000 0.000 0.216 324 A C 0.937 178.546 177.584 0.042 0.000 1.195 324 A CA 2.320 54.382 52.037 0.042 0.000 0.622 324 A CB -0.195 18.814 19.000 0.015 0.000 0.831 324 A HN 0.818 nan 8.150 nan 0.000 0.444 325 D N -2.225 118.194 120.400 0.031 0.000 2.412 325 D HA 0.414 5.054 4.640 0.000 0.000 0.276 325 D C -2.173 174.145 176.300 0.030 0.000 1.196 325 D CA -2.108 51.908 54.000 0.028 0.000 0.905 325 D CB 1.124 41.933 40.800 0.015 0.000 1.081 325 D HN -0.045 nan 8.370 nan 0.000 0.502 326 P HA -0.096 nan 4.420 nan 0.000 0.215 326 P C -1.587 175.725 177.300 0.020 0.000 1.157 326 P CA 1.207 64.320 63.100 0.022 0.000 0.874 326 P CB -0.358 31.342 31.700 -0.001 0.000 0.790 327 P HA -0.202 nan 4.420 nan 0.000 0.215 327 P C 1.472 178.799 177.300 0.044 0.000 1.157 327 P CA 1.579 64.693 63.100 0.023 0.000 0.874 327 P CB -0.494 31.218 31.700 0.020 0.000 0.790 328 D N -0.501 119.926 120.400 0.045 0.000 2.097 328 D HA -0.129 4.511 4.640 0.000 0.000 0.195 328 D C 1.799 178.161 176.300 0.103 0.000 0.989 328 D CA 1.319 55.357 54.000 0.063 0.000 0.827 328 D CB -0.168 40.651 40.800 0.032 0.000 0.966 328 D HN -0.075 nan 8.370 nan 0.000 0.456 329 V N 1.355 121.315 119.914 0.075 0.000 2.295 329 V HA -0.238 3.882 4.120 0.000 0.000 0.246 329 V C 2.698 178.889 176.094 0.161 0.000 1.049 329 V CA 1.255 63.620 62.300 0.108 0.000 1.024 329 V CB -0.426 31.435 31.823 0.063 0.000 0.648 329 V HN 0.255 nan 8.190 nan 0.000 0.447 330 I N 0.450 121.081 120.570 0.101 0.000 2.226 330 I HA -0.238 3.932 4.170 0.000 0.000 0.245 330 I C 2.657 178.829 176.117 0.092 0.000 1.100 330 I CA 1.545 62.894 61.300 0.082 0.000 1.374 330 I CB -0.583 37.440 38.000 0.038 0.000 1.057 330 I HN 0.285 nan 8.210 nan 0.000 0.413 331 A N 0.479 123.358 122.820 0.099 0.000 1.933 331 A HA -0.246 4.074 4.320 0.000 0.000 0.218 331 A C 2.232 179.892 177.584 0.126 0.000 1.175 331 A CA 1.373 53.462 52.037 0.087 0.000 0.628 331 A CB -0.934 18.115 19.000 0.081 0.000 0.814 331 A HN 0.449 nan 8.150 nan 0.000 0.444 332 F N 0.168 120.150 119.950 0.053 0.000 2.102 332 F HA -0.134 4.393 4.527 0.000 0.000 0.298 332 F C 1.798 177.697 175.800 0.164 0.000 1.105 332 F CA 1.655 59.717 58.000 0.103 0.000 1.239 332 F CB -0.312 38.735 39.000 0.078 0.000 0.991 332 F HN 0.141 nan 8.300 nan 0.000 0.474 333 L N 0.521 121.828 121.223 0.141 0.000 2.046 333 L HA -0.192 4.148 4.340 0.000 0.000 0.208 333 L C 2.473 179.335 176.870 -0.012 0.000 1.077 333 L CA 1.534 56.399 54.840 0.041 0.000 0.747 333 L CB -1.068 41.058 42.059 0.112 0.000 0.896 333 L HN -0.000 nan 8.230 nan 0.000 0.432 334 K N 0.122 120.520 120.400 -0.003 0.000 2.001 334 K HA -0.177 4.143 4.320 0.000 0.000 0.214 334 K C 2.381 178.930 176.600 -0.085 0.000 1.050 334 K CA 1.983 58.251 56.287 -0.031 0.000 0.934 334 K CB -0.771 31.719 32.500 -0.017 0.000 0.718 334 K HN 0.495 nan 8.250 nan 0.000 0.443 335 S N -0.290 115.328 115.700 -0.137 0.000 2.407 335 S HA -0.201 4.269 4.470 0.000 0.000 0.235 335 S C 1.344 175.707 174.600 -0.395 0.000 1.036 335 S CA 1.522 59.564 58.200 -0.264 0.000 1.013 335 S CB -0.672 62.326 63.200 -0.336 0.000 0.820 335 S HN 0.490 nan 8.310 nan 0.000 0.476 336 H N 1.097 120.025 119.070 -0.236 0.000 2.568 336 H HA 0.483 5.039 4.556 0.000 0.000 0.302 336 H C 1.349 176.607 175.328 -0.116 0.000 1.065 336 H CA 0.065 55.994 56.048 -0.199 0.000 1.140 336 H CB -0.080 29.508 29.762 -0.290 0.000 1.474 336 H HN 0.545 nan 8.280 nan 0.000 0.545 337 G N 0.497 109.278 108.800 -0.032 0.000 2.198 337 G HA2 -0.243 3.718 3.960 0.000 0.000 0.257 337 G HA3 -0.243 3.718 3.960 0.000 0.000 0.257 337 G C -0.402 174.484 174.900 -0.024 0.000 1.042 337 G CA 0.364 45.448 45.100 -0.027 0.000 0.791 337 G HN 0.290 nan 8.290 nan 0.000 0.502 338 V N -0.328 119.576 119.914 -0.017 0.000 2.623 338 V HA 0.599 4.719 4.120 0.000 0.000 0.304 338 V C 0.057 176.143 176.094 -0.013 0.000 1.054 338 V CA -0.921 61.369 62.300 -0.016 0.000 0.882 338 V CB 2.236 34.069 31.823 0.017 0.000 1.002 338 V HN 0.285 nan 8.190 nan 0.000 0.424 339 V N 6.512 126.409 119.914 -0.029 0.000 2.347 339 V HA 0.559 4.680 4.120 0.000 0.000 0.280 339 V C 0.020 176.108 176.094 -0.011 0.000 1.021 339 V CA -0.254 62.034 62.300 -0.021 0.000 0.847 339 V CB 1.237 33.039 31.823 -0.036 0.000 0.990 339 V HN 0.784 nan 8.190 nan 0.000 0.444 340 I N 2.374 122.950 120.570 0.010 0.000 3.133 340 I HA 1.049 5.219 4.170 0.000 0.000 0.311 340 I C 0.025 176.144 176.117 0.003 0.000 1.072 340 I CA -1.015 60.296 61.300 0.018 0.000 1.015 340 I CB 2.189 40.222 38.000 0.056 0.000 1.233 340 I HN 0.517 nan 8.210 nan 0.000 0.473 341 A N 0.856 123.673 122.820 -0.005 0.000 2.313 341 A HA 0.869 5.189 4.320 0.000 0.000 0.323 341 A C 0.104 177.645 177.584 -0.072 0.000 1.133 341 A CA -0.192 51.829 52.037 -0.027 0.000 0.847 341 A CB 0.890 19.879 19.000 -0.019 0.000 1.308 341 A HN 1.041 nan 8.150 nan 0.000 0.475 342 G N -0.912 107.830 108.800 -0.097 0.000 2.510 342 G HA2 0.426 4.386 3.960 0.000 0.000 0.280 342 G HA3 0.426 4.386 3.960 0.000 0.000 0.280 342 G C 0.932 175.631 174.900 -0.335 0.000 1.386 342 G CA 0.160 45.151 45.100 -0.181 0.000 1.047 342 G HN 1.215 nan 8.290 nan 0.000 0.527 343 G N -1.243 107.263 108.800 -0.491 0.000 2.408 343 G HA2 0.082 4.043 3.960 0.000 0.000 0.215 343 G HA3 0.082 4.043 3.960 0.000 0.000 0.215 343 G C 0.993 175.841 174.900 -0.086 0.000 1.156 343 G CA 0.384 45.030 45.100 -0.756 0.000 0.793 343 G HN 1.137 nan 8.290 nan 0.000 0.535 344 I N 0.696 121.269 120.570 0.006 0.000 4.936 344 I HA -0.290 3.880 4.170 0.000 0.000 0.126 344 I C -0.629 175.613 176.117 0.207 0.000 1.225 344 I CA 0.433 61.786 61.300 0.088 0.000 2.654 344 I CB -0.677 37.376 38.000 0.088 0.000 2.044 344 I HN 0.488 nan 8.210 nan 0.000 0.324 345 H N 4.319 123.448 119.070 0.098 0.000 3.129 345 H HA 0.336 4.892 4.556 0.000 0.000 0.342 345 H C 0.399 175.773 175.328 0.078 0.000 1.092 345 H CA -0.716 55.395 56.048 0.106 0.000 1.310 345 H CB 1.106 30.988 29.762 0.199 0.000 1.932 345 H HN 0.269 nan 8.280 nan 0.000 0.507 346 K N 1.914 122.040 120.400 -0.456 0.000 2.173 346 K HA -0.173 4.147 4.320 0.000 0.000 0.207 346 K C 0.243 176.770 176.600 -0.121 0.000 1.046 346 K CA 2.094 58.218 56.287 -0.271 0.000 0.929 346 K CB 0.184 32.507 32.500 -0.295 0.000 0.720 346 K HN 0.588 nan 8.250 nan 0.000 0.453 347 D N 0.040 120.413 120.400 -0.046 0.000 3.161 347 D HA 0.030 4.671 4.640 0.000 0.000 0.287 347 D C 1.805 178.287 176.300 0.303 0.000 1.343 347 D CA 0.595 54.709 54.000 0.191 0.000 1.070 347 D CB 0.032 40.968 40.800 0.226 0.000 1.188 347 D HN 0.182 nan 8.370 nan 0.000 0.409 348 I N -0.451 120.407 120.570 0.480 0.000 3.444 348 I HA 0.224 4.395 4.170 0.000 0.000 0.287 348 I C 1.978 178.367 176.117 0.454 0.000 1.302 348 I CA 0.337 61.850 61.300 0.355 0.000 1.368 348 I CB -0.577 37.537 38.000 0.191 0.000 1.048 348 I HN -0.126 nan 8.210 nan 0.000 0.487 349 G N 3.785 112.846 108.800 0.434 0.000 2.843 349 G HA2 -0.295 3.665 3.960 0.000 0.000 0.232 349 G HA3 -0.295 3.665 3.960 0.000 0.000 0.232 349 G C -0.446 174.545 174.900 0.152 0.000 1.186 349 G CA 1.606 46.891 45.100 0.308 0.000 0.766 349 G HN 0.518 nan 8.290 nan 0.000 0.647 350 P HA 0.214 nan 4.420 nan 0.000 0.256 350 P C 0.444 177.815 177.300 0.119 0.000 1.384 350 P CA 0.403 63.545 63.100 0.069 0.000 0.879 350 P CB 0.267 32.003 31.700 0.059 0.000 1.403 351 K N -0.205 120.348 120.400 0.254 0.000 2.358 351 K HA 0.142 4.462 4.320 0.000 0.000 0.197 351 K C 0.362 177.211 176.600 0.414 0.000 1.025 351 K CA 0.090 56.570 56.287 0.322 0.000 1.104 351 K CB 0.138 32.868 32.500 0.383 0.000 0.855 351 K HN 0.356 nan 8.250 nan 0.000 0.531 352 Y N -1.180 119.154 120.300 0.056 0.000 2.705 352 Y HA 0.564 5.114 4.550 0.001 0.000 0.332 352 Y C -0.954 174.937 175.900 -0.015 0.000 1.221 352 Y CA -1.884 56.202 58.100 -0.024 0.000 1.059 352 Y CB 0.971 39.277 38.460 -0.257 0.000 1.298 352 Y HN -0.138 nan 8.280 nan 0.000 0.459 353 I N -0.427 120.113 120.570 -0.050 0.000 3.067 353 I HA 0.818 4.989 4.170 0.000 0.000 0.312 353 I C -1.184 174.934 176.117 0.002 0.000 1.073 353 I CA -1.518 59.720 61.300 -0.102 0.000 1.016 353 I CB 2.679 40.685 38.000 0.010 0.000 1.227 353 I HN 0.729 nan 8.210 nan 0.000 0.456 354 R N 2.397 122.895 120.500 -0.003 0.000 2.621 354 R HA 0.696 5.036 4.340 0.000 0.000 0.284 354 R C -1.704 174.633 176.300 0.061 0.000 0.998 354 R CA -0.743 55.392 56.100 0.059 0.000 0.895 354 R CB 2.534 32.861 30.300 0.045 0.000 1.195 354 R HN 0.513 nan 8.270 nan 0.000 0.450 355 I N 0.601 121.224 120.570 0.088 0.000 2.646 355 I HA 0.364 4.535 4.170 0.000 0.000 0.299 355 I C 1.179 177.243 176.117 -0.089 0.000 1.036 355 I CA -0.236 61.101 61.300 0.061 0.000 1.074 355 I CB 2.029 40.156 38.000 0.211 0.000 1.258 355 I HN 0.780 nan 8.210 nan 0.000 0.430 356 G N 2.878 111.608 108.800 -0.116 0.000 2.662 356 G HA2 0.060 4.020 3.960 0.000 0.000 0.215 356 G HA3 0.060 4.020 3.960 0.000 0.000 0.215 356 G C 0.092 174.794 174.900 -0.331 0.000 1.310 356 G CA 1.240 46.229 45.100 -0.186 0.000 0.849 356 G HN 1.055 nan 8.290 nan 0.000 0.568 360 V N 1.280 121.224 119.914 0.049 0.000 2.439 360 V HA -0.176 3.944 4.120 0.000 0.000 0.253 360 V C 3.168 179.281 176.094 0.032 0.000 1.074 360 V CA 3.160 65.474 62.300 0.023 0.000 1.076 360 V CB -1.132 30.717 31.823 0.043 0.000 0.664 360 V HN 1.025 nan 8.190 nan 0.000 0.461 361 T N -1.162 113.450 114.554 0.095 0.000 3.023 361 T HA 0.077 4.427 4.350 0.000 0.000 0.266 361 T C 1.687 176.413 174.700 0.043 0.000 1.093 361 T CA 1.405 63.591 62.100 0.144 0.000 1.129 361 T CB 0.010 69.022 68.868 0.239 0.000 0.899 361 T HN 0.514 nan 8.240 nan 0.000 0.491 362 A N 0.237 123.055 122.820 -0.004 0.000 1.924 362 A HA 0.344 4.664 4.320 0.000 0.000 0.211 362 A C 1.667 179.124 177.584 -0.211 0.000 1.198 362 A CA 0.414 52.391 52.037 -0.100 0.000 0.657 362 A CB -0.616 18.293 19.000 -0.151 0.000 0.852 362 A HN 0.665 nan 8.150 nan 0.000 0.454 363 C N -1.116 118.042 119.300 -0.236 0.000 2.551 363 C HA 0.528 4.989 4.460 0.000 0.000 0.377 363 C C 0.660 175.570 174.990 -0.134 0.000 1.622 363 C CA -0.232 58.669 59.018 -0.195 0.000 1.980 363 C CB 0.132 27.768 27.740 -0.173 0.000 1.946 363 C HN 0.739 nan 8.230 nan 0.000 0.525 364 N N 0.846 119.477 118.700 -0.115 0.000 2.525 364 N HA -0.161 4.579 4.740 0.000 0.000 0.283 364 N C 0.236 175.662 175.510 -0.141 0.000 1.259 364 N CA 0.553 53.536 53.050 -0.111 0.000 0.689 364 N CB -0.367 38.062 38.487 -0.096 0.000 0.899 364 N HN 0.952 nan 8.380 nan 0.000 0.541 365 K N 0.326 120.643 120.400 -0.138 0.000 2.878 365 K HA 0.095 4.415 4.320 0.000 0.000 0.242 365 K C 0.518 177.018 176.600 -0.166 0.000 0.985 365 K CA 0.065 56.255 56.287 -0.162 0.000 1.168 365 K CB 0.220 32.631 32.500 -0.148 0.000 0.993 365 K HN 0.237 nan 8.250 nan 0.000 0.476 366 N N 0.522 119.118 118.700 -0.173 0.000 2.273 366 N HA 0.124 4.864 4.740 0.000 0.000 0.192 366 N C -0.179 175.183 175.510 -0.247 0.000 1.132 366 N CA -0.012 52.933 53.050 -0.175 0.000 0.887 366 N CB 0.487 38.891 38.487 -0.139 0.000 1.048 366 N HN 0.223 nan 8.380 nan 0.000 0.490 367 L N 3.704 124.726 121.223 -0.336 0.000 2.369 367 L HA 0.215 4.555 4.340 0.000 0.000 0.279 367 L C -1.128 175.453 176.870 -0.482 0.000 1.108 367 L CA -0.925 53.542 54.840 -0.622 0.000 0.852 367 L CB 0.833 42.408 42.059 -0.807 0.000 1.169 367 L HN -0.106 nan 8.230 nan 0.000 0.452 368 P HA -0.057 nan 4.420 nan 0.000 0.249 368 P C 0.463 177.765 177.300 0.003 0.000 1.229 368 P CA 0.010 63.017 63.100 -0.156 0.000 0.788 368 P CB 0.096 31.746 31.700 -0.084 0.000 1.072 372 N N 1.785 120.629 118.700 0.239 0.000 2.166 372 N HA -0.129 4.611 4.740 0.000 0.000 0.186 372 N C 1.775 177.419 175.510 0.224 0.000 1.019 372 N CA 1.419 54.590 53.050 0.201 0.000 0.856 372 N CB -0.317 38.262 38.487 0.153 0.000 0.993 372 N HN 0.262 nan 8.380 nan 0.000 0.426 373 C N 0.462 119.918 119.300 0.260 0.000 2.436 373 C HA -0.105 4.355 4.460 0.000 0.000 0.277 373 C C 2.600 177.817 174.990 0.380 0.000 1.241 373 C CA 0.414 59.589 59.018 0.262 0.000 1.721 373 C CB -1.542 26.319 27.740 0.201 0.000 2.043 373 C HN 0.446 nan 8.230 nan 0.000 0.472 374 F N 1.855 122.053 119.950 0.414 0.000 2.102 374 F HA -0.122 4.405 4.527 0.001 0.000 0.298 374 F C 2.120 178.051 175.800 0.218 0.000 1.105 374 F CA 2.363 60.599 58.000 0.394 0.000 1.239 374 F CB -0.504 38.762 39.000 0.444 0.000 0.991 374 F HN 0.247 nan 8.300 nan 0.000 0.474 375 D N 0.831 121.344 120.400 0.187 0.000 2.133 375 D HA -0.223 4.417 4.640 0.000 0.000 0.195 375 D C 2.396 178.673 176.300 -0.037 0.000 0.997 375 D CA 1.734 55.749 54.000 0.025 0.000 0.840 375 D CB -0.585 40.296 40.800 0.134 0.000 0.947 375 D HN 0.362 nan 8.370 nan 0.000 0.452 376 L N 0.326 121.581 121.223 0.053 0.000 2.027 376 L HA -0.095 4.245 4.340 0.000 0.000 0.206 376 L C 2.595 179.548 176.870 0.138 0.000 1.074 376 L CA 0.665 55.580 54.840 0.125 0.000 0.745 376 L CB -0.294 41.831 42.059 0.111 0.000 0.898 376 L HN 0.011 nan 8.230 nan 0.000 0.433 377 I N -0.484 120.112 120.570 0.043 0.000 2.226 377 I HA -0.278 3.893 4.170 0.000 0.000 0.245 377 I C 2.742 178.748 176.117 -0.184 0.000 1.100 377 I CA 0.973 62.261 61.300 -0.019 0.000 1.374 377 I CB -0.430 37.570 38.000 0.000 0.000 1.057 377 I HN 0.252 nan 8.210 nan 0.000 0.413 378 K N 1.497 121.673 120.400 -0.373 0.000 2.044 378 K HA -0.178 4.142 4.320 0.000 0.000 0.210 378 K C 2.074 178.529 176.600 -0.242 0.000 1.049 378 K CA 1.801 57.834 56.287 -0.422 0.000 0.927 378 K CB -0.467 31.681 32.500 -0.585 0.000 0.713 378 K HN 0.326 nan 8.250 nan 0.000 0.443 379 L N 0.036 121.154 121.223 -0.175 0.000 2.156 379 L HA -0.106 4.235 4.340 0.000 0.000 0.208 379 L C 2.555 179.175 176.870 -0.417 0.000 1.095 379 L CA 0.956 55.692 54.840 -0.174 0.000 0.770 379 L CB -0.448 41.608 42.059 -0.006 0.000 0.914 379 L HN 0.136 nan 8.230 nan 0.000 0.439 380 A N 0.270 122.798 122.820 -0.485 0.000 1.933 380 A HA -0.138 4.182 4.320 0.000 0.000 0.218 380 A C 2.080 179.416 177.584 -0.413 0.000 1.175 380 A CA 1.290 52.877 52.037 -0.750 0.000 0.628 380 A CB -0.609 18.219 19.000 -0.287 0.000 0.814 380 A HN 0.415 nan 8.150 nan 0.000 0.444 381 L N -0.948 120.121 121.223 -0.256 0.000 2.599 381 L HA -0.031 4.310 4.340 0.000 0.000 0.230 381 L C 2.284 179.059 176.870 -0.159 0.000 1.141 381 L CA 0.275 55.012 54.840 -0.171 0.000 0.877 381 L CB -0.288 41.694 42.059 -0.128 0.000 1.009 381 L HN 0.317 nan 8.230 nan 0.000 0.447 382 Q N 0.404 120.085 119.800 -0.198 0.000 2.230 382 Q HA -0.023 4.318 4.340 0.000 0.000 0.202 382 Q C 0.750 176.674 176.000 -0.127 0.000 0.963 382 Q CA 0.977 56.691 55.803 -0.147 0.000 0.866 382 Q CB 0.180 28.829 28.738 -0.149 0.000 0.931 382 Q HN 0.387 nan 8.270 nan 0.000 0.452 383 R N -0.415 119.988 120.500 -0.162 0.000 2.531 383 R HA 0.729 5.070 4.340 0.000 0.000 0.260 383 R C -0.022 176.227 176.300 -0.085 0.000 1.144 383 R CA 0.384 56.415 56.100 -0.116 0.000 1.171 383 R CB 0.249 30.469 30.300 -0.134 0.000 1.199 383 R HN -0.033 nan 8.270 nan 0.000 0.594 384 K N 0.000 120.364 120.400 -0.059 0.000 2.780 384 K HA 0.000 4.320 4.320 0.000 0.000 0.191 384 K CA 0.000 nan 56.287 nan 0.000 0.838 384 K CB 0.000 nan 32.500 nan 0.000 1.064 384 K HN 0.000 nan 8.250 nan 0.000 0.543