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 1j0d_1_C DATA FIRST_RESID 1 DATA SEQUENCE AGVAKFAKYP LTFGPSPISN LNRLSQHLGS KVNVYAKRED CNSGLAFGGN DATA SEQUENCE TLRKLEYIVP DIVEGDYTHL VSIGGRQSNQ TRMVAALAAK LGKKCVLIQE DATA SEQUENCE DWVPIPEAEK DVYNRVGNIE LSRIMGADVR VIEDGFDIGM RKSFANALQE DATA SEQUENCE LEDAGHKPYP IPAGCSEHKY GGLGFVGFAD EVINQEVELG IKFDKIVVCC DATA SEQUENCE VTGSTTAGIL AGMAQYGRQD DVIAIDASFT SEKTKEQTLR IANNTAKLIG DATA SEQUENCE VEHEFKDFTL DTRFAYPCYG VPNEGTIEAI RTCAEQEGVL TDPVYEGKSM DATA SEQUENCE QGLIALIKED YFKPGANVLY VHLGGAPALS AYSSFFPTKT A 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.595 177.584 0.018 0.000 1.274 1 A CA 0.000 52.030 52.037 -0.011 0.000 0.836 1 A CB 0.000 18.954 19.000 -0.077 0.000 0.831 2 G N -0.513 108.318 108.800 0.052 0.000 2.667 2 G HA2 0.541 4.501 3.960 -0.001 0.000 0.244 2 G HA3 0.541 4.501 3.960 -0.001 0.000 0.244 2 G C -0.182 174.824 174.900 0.176 0.000 3.242 2 G CA 0.564 45.716 45.100 0.086 0.000 0.634 2 G HN 1.839 nan 8.290 nan 0.000 0.410 3 V N 2.125 122.122 119.914 0.137 0.000 3.354 3 V HA 0.326 4.446 4.120 -0.001 0.000 0.258 3 V C 2.410 178.669 176.094 0.275 0.000 1.159 3 V CA 2.404 64.793 62.300 0.149 0.000 1.125 3 V CB 0.239 32.029 31.823 -0.055 0.000 0.774 3 V HN 1.006 nan 8.190 nan 0.000 0.464 4 A N 1.112 124.049 122.820 0.195 0.000 2.070 4 A HA -0.187 4.132 4.320 -0.001 0.000 0.220 4 A C 2.079 179.752 177.584 0.149 0.000 1.159 4 A CA 1.723 53.864 52.037 0.173 0.000 0.656 4 A CB -0.411 18.650 19.000 0.102 0.000 0.800 4 A HN 0.776 nan 8.150 nan 0.000 0.453 5 K N -1.574 118.894 120.400 0.113 0.000 2.439 5 K HA 0.043 4.362 4.320 -0.001 0.000 0.197 5 K C -0.589 175.911 176.600 -0.168 0.000 1.041 5 K CA 0.261 56.505 56.287 -0.071 0.000 0.970 5 K CB -0.226 32.146 32.500 -0.213 0.000 0.773 5 K HN 0.312 nan 8.250 nan 0.000 0.479 6 F N 2.140 122.117 119.950 0.045 0.000 2.404 6 F HA 0.391 4.918 4.527 -0.001 0.000 0.339 6 F C 0.640 176.518 175.800 0.130 0.000 1.105 6 F CA -1.357 56.668 58.000 0.042 0.000 1.087 6 F CB 1.042 40.011 39.000 -0.052 0.000 1.143 6 F HN -0.014 nan 8.300 nan 0.000 0.491 7 A N 3.839 126.788 122.820 0.214 0.000 2.555 7 A HA 0.305 4.625 4.320 -0.001 0.000 0.233 7 A C 0.006 177.588 177.584 -0.004 0.000 1.060 7 A CA -0.049 52.053 52.037 0.108 0.000 0.759 7 A CB 0.109 19.168 19.000 0.099 0.000 0.995 7 A HN 0.801 nan 8.150 nan 0.000 0.506 8 K N 1.167 121.472 120.400 -0.158 0.000 2.468 8 K HA 0.469 4.789 4.320 -0.001 0.000 0.252 8 K C -2.205 174.292 176.600 -0.172 0.000 0.932 8 K CA -0.539 55.476 56.287 -0.454 0.000 0.794 8 K CB 1.460 33.524 32.500 -0.726 0.000 1.241 8 K HN 0.686 nan 8.250 nan 0.000 0.428 9 Y N 5.694 125.829 120.300 -0.274 0.000 2.328 9 Y HA 0.354 4.903 4.550 -0.001 0.000 0.333 9 Y C -2.287 173.514 175.900 -0.165 0.000 0.958 9 Y CA -2.278 55.722 58.100 -0.167 0.000 1.167 9 Y CB 1.330 39.717 38.460 -0.123 0.000 1.151 9 Y HN 0.438 nan 8.280 nan 0.000 0.470 10 P HA 0.008 nan 4.420 nan 0.000 0.261 10 P C -0.199 176.880 177.300 -0.369 0.000 1.203 10 P CA 0.666 63.526 63.100 -0.399 0.000 0.767 10 P CB 1.090 32.572 31.700 -0.363 0.000 0.785 11 L N 2.281 123.381 121.223 -0.204 0.000 3.039 11 L HA 0.138 4.478 4.340 -0.001 0.000 0.269 11 L C 1.338 178.076 176.870 -0.220 0.000 1.169 11 L CA 0.180 54.929 54.840 -0.152 0.000 0.986 11 L CB 0.497 42.520 42.059 -0.061 0.000 1.377 11 L HN 0.393 nan 8.230 nan 0.000 0.575 12 T N -4.476 109.946 114.554 -0.220 0.000 2.905 12 T HA 0.389 4.738 4.350 -0.001 0.000 0.283 12 T C 0.587 175.158 174.700 -0.215 0.000 1.031 12 T CA -0.460 61.472 62.100 -0.280 0.000 1.002 12 T CB 0.972 69.745 68.868 -0.157 0.000 1.200 12 T HN -0.050 nan 8.240 nan 0.000 0.560 13 F N 0.808 120.727 119.950 -0.051 0.000 2.710 13 F HA 0.432 4.958 4.527 -0.000 0.000 0.298 13 F C 1.851 177.619 175.800 -0.053 0.000 1.137 13 F CA 0.604 58.573 58.000 -0.051 0.000 1.444 13 F CB 0.167 39.145 39.000 -0.038 0.000 1.111 13 F HN 1.142 nan 8.300 nan 0.000 0.580 14 G N -0.428 108.434 108.800 0.103 0.000 2.325 14 G HA2 0.020 3.980 3.960 -0.001 0.000 0.285 14 G HA3 0.020 3.980 3.960 -0.001 0.000 0.285 14 G C -2.927 171.985 174.900 0.021 0.000 1.303 14 G CA -1.394 43.731 45.100 0.041 0.000 0.970 14 G HN -0.262 nan 8.290 nan 0.000 0.490 15 P HA 0.301 nan 4.420 nan 0.000 0.260 15 P C 0.554 177.848 177.300 -0.009 0.000 1.185 15 P CA 0.577 63.661 63.100 -0.027 0.000 0.763 15 P CB 0.520 32.198 31.700 -0.037 0.000 0.776 16 S N 5.581 121.271 115.700 -0.016 0.000 2.552 16 S HA 0.169 4.639 4.470 -0.001 0.000 0.289 16 S C -1.867 172.737 174.600 0.005 0.000 1.304 16 S CA -1.016 57.194 58.200 0.016 0.000 1.063 16 S CB -0.416 62.808 63.200 0.039 0.000 0.848 16 S HN 0.303 nan 8.310 nan 0.000 0.499 17 P HA 0.338 nan 4.420 nan 0.000 0.272 17 P C -0.629 176.698 177.300 0.045 0.000 1.240 17 P CA -0.491 62.629 63.100 0.033 0.000 0.791 17 P CB 0.486 32.211 31.700 0.041 0.000 0.978 18 I N 0.619 121.229 120.570 0.067 0.000 2.418 18 I HA 0.167 4.336 4.170 -0.001 0.000 0.287 18 I C 0.248 176.461 176.117 0.160 0.000 1.008 18 I CA -0.496 60.870 61.300 0.110 0.000 1.104 18 I CB 1.708 39.783 38.000 0.126 0.000 1.264 18 I HN 0.179 nan 8.210 nan 0.000 0.438 19 S N 5.003 120.799 115.700 0.159 0.000 2.525 19 S HA 0.219 4.689 4.470 -0.001 0.000 0.278 19 S C -0.057 174.619 174.600 0.126 0.000 1.234 19 S CA -0.630 57.646 58.200 0.126 0.000 1.058 19 S CB 0.902 64.155 63.200 0.088 0.000 0.983 19 S HN 0.653 nan 8.310 nan 0.000 0.495 20 N N 3.323 122.041 118.700 0.031 0.000 2.500 20 N HA 0.201 4.941 4.740 -0.001 0.000 0.236 20 N C -0.589 174.786 175.510 -0.224 0.000 1.022 20 N CA -0.398 52.506 53.050 -0.242 0.000 0.935 20 N CB 0.145 38.547 38.487 -0.142 0.000 1.147 20 N HN 0.524 nan 8.380 nan 0.000 0.512 21 L N 4.346 125.417 121.223 -0.255 0.000 2.583 21 L HA 0.082 4.422 4.340 -0.001 0.000 0.239 21 L C 1.575 178.344 176.870 -0.168 0.000 1.347 21 L CA -0.522 54.224 54.840 -0.156 0.000 1.246 21 L CB -0.694 41.298 42.059 -0.113 0.000 1.496 21 L HN 0.671 nan 8.230 nan 0.000 0.413 22 N N 1.204 119.806 118.700 -0.163 0.000 2.244 22 N HA -0.234 4.506 4.740 -0.001 0.000 0.183 22 N C 1.713 177.184 175.510 -0.066 0.000 1.016 22 N CA 0.953 53.929 53.050 -0.122 0.000 0.866 22 N CB -0.031 38.395 38.487 -0.101 0.000 0.980 22 N HN 0.424 nan 8.380 nan 0.000 0.430 23 R N 0.094 120.560 120.500 -0.057 0.000 2.066 23 R HA 0.007 4.347 4.340 -0.001 0.000 0.232 23 R C 2.281 178.572 176.300 -0.014 0.000 1.131 23 R CA 0.833 56.914 56.100 -0.032 0.000 0.955 23 R CB -0.319 29.955 30.300 -0.043 0.000 0.851 23 R HN 0.210 nan 8.270 nan 0.000 0.432 24 L N 0.570 121.769 121.223 -0.041 0.000 2.083 24 L HA -0.109 4.230 4.340 -0.001 0.000 0.209 24 L C 1.910 178.793 176.870 0.022 0.000 1.083 24 L CA 1.833 56.661 54.840 -0.020 0.000 0.752 24 L CB -0.450 41.567 42.059 -0.069 0.000 0.899 24 L HN 0.094 nan 8.230 nan 0.000 0.433 25 S N -0.732 114.955 115.700 -0.022 0.000 2.356 25 S HA -0.221 4.248 4.470 -0.001 0.000 0.223 25 S C 1.867 176.472 174.600 0.010 0.000 1.032 25 S CA 1.550 59.738 58.200 -0.021 0.000 1.005 25 S CB -0.260 62.905 63.200 -0.058 0.000 0.867 25 S HN 0.595 nan 8.310 nan 0.000 0.449 26 Q N -0.301 119.511 119.800 0.019 0.000 2.079 26 Q HA -0.156 4.184 4.340 -0.001 0.000 0.200 26 Q C 2.070 178.098 176.000 0.048 0.000 0.974 26 Q CA 1.464 57.283 55.803 0.027 0.000 0.840 26 Q CB -0.237 28.516 28.738 0.024 0.000 0.898 26 Q HN 0.660 nan 8.270 nan 0.000 0.430 27 H N 0.560 119.617 119.070 -0.022 0.000 2.387 27 H HA -0.065 4.491 4.556 -0.001 0.000 0.299 27 H C 1.079 176.400 175.328 -0.012 0.000 1.099 27 H CA 1.208 57.245 56.048 -0.018 0.000 1.315 27 H CB 0.015 29.762 29.762 -0.025 0.000 1.380 27 H HN 0.111 nan 8.280 nan 0.000 0.513 28 L N -0.274 120.940 121.223 -0.016 0.000 2.672 28 L HA 0.202 4.542 4.340 -0.001 0.000 0.236 28 L C 1.347 178.193 176.870 -0.040 0.000 1.186 28 L CA 0.446 55.253 54.840 -0.056 0.000 0.977 28 L CB -0.093 41.974 42.059 0.013 0.000 1.203 28 L HN 0.675 nan 8.230 nan 0.000 0.448 29 G N -1.131 107.639 108.800 -0.051 0.000 2.157 29 G HA2 -0.308 3.651 3.960 -0.001 0.000 0.239 29 G HA3 -0.308 3.651 3.960 -0.001 0.000 0.239 29 G C 0.586 175.487 174.900 0.002 0.000 0.982 29 G CA 0.089 45.175 45.100 -0.023 0.000 0.650 29 G HN 0.299 nan 8.290 nan 0.000 0.527 30 S N -1.300 114.404 115.700 0.007 0.000 3.614 30 S HA -0.235 4.235 4.470 -0.001 0.000 0.360 30 S C 1.514 176.131 174.600 0.027 0.000 1.023 30 S CA 1.904 60.113 58.200 0.014 0.000 1.114 30 S CB -0.894 62.313 63.200 0.012 0.000 0.907 30 S HN 0.925 nan 8.310 nan 0.000 0.470 31 K N -0.196 120.227 120.400 0.038 0.000 2.284 31 K HA 0.237 4.557 4.320 -0.001 0.000 0.198 31 K C 0.798 177.441 176.600 0.072 0.000 1.048 31 K CA 1.219 57.544 56.287 0.064 0.000 0.987 31 K CB 0.476 33.029 32.500 0.089 0.000 0.800 31 K HN 0.551 nan 8.250 nan 0.000 0.486 32 V N -1.818 118.121 119.914 0.042 0.000 3.188 32 V HA 0.437 4.557 4.120 -0.001 0.000 0.305 32 V C -1.860 174.237 176.094 0.006 0.000 1.232 32 V CA -1.343 60.966 62.300 0.015 0.000 1.043 32 V CB 2.057 33.834 31.823 -0.077 0.000 1.068 32 V HN -0.045 nan 8.190 nan 0.000 0.439 33 N N 1.444 120.168 118.700 0.040 0.000 2.501 33 N HA 0.509 5.249 4.740 -0.001 0.000 0.245 33 N C -0.655 174.902 175.510 0.079 0.000 0.974 33 N CA -0.162 52.920 53.050 0.054 0.000 0.941 33 N CB 1.772 40.373 38.487 0.190 0.000 1.122 33 N HN 0.656 nan 8.380 nan 0.000 0.507 34 V N 3.254 123.128 119.914 -0.067 0.000 2.546 34 V HA 0.326 4.446 4.120 -0.001 0.000 0.284 34 V C -0.464 175.542 176.094 -0.148 0.000 1.050 34 V CA -0.137 62.139 62.300 -0.040 0.000 0.981 34 V CB -0.072 31.699 31.823 -0.086 0.000 0.990 34 V HN 0.451 nan 8.190 nan 0.000 0.474 35 Y N 1.630 121.958 120.300 0.047 0.000 2.605 35 Y HA 0.782 5.332 4.550 -0.001 0.000 0.343 35 Y C 0.148 176.073 175.900 0.042 0.000 1.036 35 Y CA -0.897 57.238 58.100 0.058 0.000 1.065 35 Y CB 2.261 40.788 38.460 0.111 0.000 1.288 35 Y HN 0.659 nan 8.280 nan 0.000 0.481 36 A N 2.059 125.012 122.820 0.223 0.000 2.385 36 A HA 0.550 4.870 4.320 -0.001 0.000 0.290 36 A C -1.254 176.422 177.584 0.153 0.000 1.094 36 A CA -0.939 51.230 52.037 0.220 0.000 0.729 36 A CB 0.966 20.142 19.000 0.292 0.000 1.194 36 A HN 0.663 nan 8.150 nan 0.000 0.442 37 K N 2.413 122.875 120.400 0.104 0.000 2.316 37 K HA 0.249 4.569 4.320 -0.001 0.000 0.289 37 K C -0.314 176.376 176.600 0.149 0.000 1.070 37 K CA -0.475 55.865 56.287 0.090 0.000 0.928 37 K CB 0.424 32.969 32.500 0.076 0.000 1.039 37 K HN 0.588 nan 8.250 nan 0.000 0.480 38 R N 4.264 124.830 120.500 0.111 0.000 3.266 38 R HA 0.029 4.369 4.340 -0.001 0.000 0.224 38 R C 0.104 176.444 176.300 0.068 0.000 1.525 38 R CA -0.144 56.004 56.100 0.080 0.000 1.364 38 R CB 0.234 30.560 30.300 0.043 0.000 1.276 38 R HN 0.700 nan 8.270 nan 0.000 0.660 39 E N 1.275 121.542 120.200 0.112 0.000 2.268 39 E HA -0.161 4.189 4.350 -0.001 0.000 0.195 39 E C 1.015 177.633 176.600 0.031 0.000 0.995 39 E CA 1.046 57.513 56.400 0.111 0.000 0.836 39 E CB 0.205 30.020 29.700 0.191 0.000 0.763 39 E HN 0.543 nan 8.360 nan 0.000 0.491 40 D N -0.525 119.839 120.400 -0.061 0.000 2.348 40 D HA -0.107 4.533 4.640 -0.001 0.000 0.216 40 D C 0.656 176.921 176.300 -0.058 0.000 0.970 40 D CA 0.232 54.152 54.000 -0.133 0.000 0.889 40 D CB -0.307 40.211 40.800 -0.470 0.000 0.912 40 D HN 0.038 nan 8.370 nan 0.000 0.524 41 C N 2.095 121.386 119.300 -0.015 0.000 2.624 41 C HA 0.248 4.708 4.460 -0.001 0.000 0.263 41 C C 1.399 176.455 174.990 0.110 0.000 1.587 41 C CA -0.746 58.306 59.018 0.055 0.000 1.718 41 C CB -1.210 26.558 27.740 0.045 0.000 3.050 41 C HN 0.377 nan 8.230 nan 0.000 0.517 42 N N 0.130 118.861 118.700 0.052 0.000 2.282 42 N HA 0.042 4.782 4.740 -0.001 0.000 0.185 42 N C 0.137 175.518 175.510 -0.214 0.000 1.099 42 N CA 0.435 53.495 53.050 0.016 0.000 0.878 42 N CB 0.350 38.827 38.487 -0.017 0.000 0.993 42 N HN 0.418 nan 8.380 nan 0.000 0.481 43 S N -2.306 113.198 115.700 -0.327 0.000 2.596 43 S HA 0.603 5.073 4.470 -0.001 0.000 0.270 43 S C 0.176 174.452 174.600 -0.541 0.000 1.155 43 S CA -0.313 57.400 58.200 -0.812 0.000 0.827 43 S CB 1.007 63.934 63.200 -0.455 0.000 1.130 43 S HN 0.141 nan 8.310 nan 0.000 0.467 44 G N 0.925 109.350 108.800 -0.626 0.000 3.042 44 G HA2 0.252 4.212 3.960 -0.001 0.000 0.212 44 G HA3 0.252 4.212 3.960 -0.001 0.000 0.212 44 G C 0.034 174.850 174.900 -0.141 0.000 1.166 44 G CA -0.087 44.949 45.100 -0.108 0.000 0.767 44 G HN 0.578 nan 8.290 nan 0.000 0.546 45 L N 1.473 122.584 121.223 -0.187 0.000 2.312 45 L HA 0.428 4.768 4.340 -0.001 0.000 0.287 45 L C 1.112 177.913 176.870 -0.115 0.000 1.091 45 L CA -0.323 54.437 54.840 -0.134 0.000 0.846 45 L CB 0.851 42.840 42.059 -0.116 0.000 1.219 45 L HN 0.195 nan 8.230 nan 0.000 0.439 46 A N 3.588 126.307 122.820 -0.168 0.000 2.596 46 A HA -0.272 4.047 4.320 -0.001 0.000 0.300 46 A C 0.871 178.419 177.584 -0.060 0.000 1.495 46 A CA 1.422 53.337 52.037 -0.205 0.000 0.769 46 A CB -2.029 16.937 19.000 -0.056 0.000 1.047 46 A HN 0.961 nan 8.150 nan 0.000 0.436 47 F N -3.981 115.955 119.950 -0.024 0.000 2.498 47 F HA -0.169 4.358 4.527 -0.001 0.000 0.563 47 F C 1.850 177.626 175.800 -0.041 0.000 0.514 47 F CA 1.557 59.543 58.000 -0.023 0.000 1.189 47 F CB -1.441 37.549 39.000 -0.017 0.000 1.924 47 F HN 2.344 nan 8.300 nan 0.000 0.261 48 G N -0.078 108.781 108.800 0.099 0.000 2.642 48 G HA2 0.411 4.370 3.960 -0.001 0.000 0.231 48 G HA3 0.411 4.370 3.960 -0.001 0.000 0.231 48 G C 0.393 175.319 174.900 0.044 0.000 1.338 48 G CA 0.285 45.399 45.100 0.023 0.000 0.883 48 G HN 2.057 nan 8.290 nan 0.000 0.570 49 G N -1.850 106.963 108.800 0.022 0.000 2.361 49 G HA2 0.490 4.450 3.960 -0.001 0.000 0.331 49 G HA3 0.490 4.450 3.960 -0.001 0.000 0.331 49 G C 0.616 175.553 174.900 0.061 0.000 1.324 49 G CA 0.583 45.702 45.100 0.032 0.000 0.984 49 G HN 2.145 nan 8.290 nan 0.000 0.586 50 N N -0.744 118.012 118.700 0.093 0.000 2.223 50 N HA -0.162 4.577 4.740 -0.001 0.000 0.185 50 N C 2.011 177.640 175.510 0.198 0.000 1.016 50 N CA 2.924 56.113 53.050 0.233 0.000 0.863 50 N CB -0.877 37.712 38.487 0.169 0.000 0.983 50 N HN 1.203 nan 8.380 nan 0.000 0.429 51 T N -0.768 113.835 114.554 0.081 0.000 2.929 51 T HA -0.022 4.328 4.350 -0.001 0.000 0.271 51 T C 1.828 176.561 174.700 0.055 0.000 1.085 51 T CA 0.336 62.476 62.100 0.066 0.000 1.125 51 T CB -0.224 68.659 68.868 0.025 0.000 0.874 51 T HN 0.031 nan 8.240 nan 0.000 0.494 52 L N 1.288 122.532 121.223 0.035 0.000 2.056 52 L HA 0.235 4.575 4.340 -0.001 0.000 0.207 52 L C 2.862 179.731 176.870 -0.001 0.000 1.078 52 L CA 1.663 56.503 54.840 0.001 0.000 0.749 52 L CB -0.953 41.086 42.059 -0.033 0.000 0.901 52 L HN 0.303 nan 8.230 nan 0.000 0.433 53 R N -0.344 120.153 120.500 -0.006 0.000 2.127 53 R HA -0.189 4.151 4.340 -0.001 0.000 0.238 53 R C 2.156 178.460 176.300 0.006 0.000 1.134 53 R CA 1.440 57.497 56.100 -0.071 0.000 0.975 53 R CB 0.011 30.134 30.300 -0.294 0.000 0.865 53 R HN 0.327 nan 8.270 nan 0.000 0.447 54 K N 0.151 120.599 120.400 0.079 0.000 2.062 54 K HA -0.066 4.254 4.320 -0.001 0.000 0.205 54 K C 2.041 178.692 176.600 0.086 0.000 1.051 54 K CA 1.156 57.510 56.287 0.112 0.000 0.941 54 K CB -0.066 32.508 32.500 0.123 0.000 0.719 54 K HN 0.207 nan 8.250 nan 0.000 0.440 55 L N 1.294 122.544 121.223 0.045 0.000 2.362 55 L HA -0.126 4.214 4.340 -0.001 0.000 0.219 55 L C 1.948 178.835 176.870 0.028 0.000 1.134 55 L CA 0.906 55.754 54.840 0.014 0.000 0.807 55 L CB -0.370 41.688 42.059 -0.002 0.000 0.927 55 L HN 0.217 nan 8.230 nan 0.000 0.447 56 E N -0.394 119.825 120.200 0.032 0.000 2.204 56 E HA -0.215 4.135 4.350 -0.001 0.000 0.195 56 E C 1.299 177.823 176.600 -0.126 0.000 0.990 56 E CA 1.304 57.678 56.400 -0.043 0.000 0.821 56 E CB -0.023 29.599 29.700 -0.131 0.000 0.750 56 E HN 0.554 nan 8.360 nan 0.000 0.477 57 Y N -0.666 119.647 120.300 0.021 0.000 2.457 57 Y HA 0.187 4.737 4.550 -0.001 0.000 0.263 57 Y C 1.623 177.593 175.900 0.116 0.000 1.164 57 Y CA 0.092 58.215 58.100 0.038 0.000 1.274 57 Y CB 0.495 38.935 38.460 -0.034 0.000 1.097 57 Y HN -0.001 nan 8.280 nan 0.000 0.523 58 I N -2.332 118.332 120.570 0.156 0.000 3.616 58 I HA -0.092 4.077 4.170 -0.001 0.000 0.296 58 I C 1.813 177.913 176.117 -0.028 0.000 1.226 58 I CA 0.200 61.556 61.300 0.093 0.000 1.394 58 I CB 0.116 38.041 38.000 -0.124 0.000 1.171 58 I HN -0.082 nan 8.210 nan 0.000 0.442 59 V N 2.495 122.359 119.914 -0.084 0.000 2.332 59 V HA -0.168 3.951 4.120 -0.001 0.000 0.248 59 V C -0.404 175.563 176.094 -0.211 0.000 1.055 59 V CA 2.277 64.444 62.300 -0.222 0.000 1.038 59 V CB -1.678 29.996 31.823 -0.249 0.000 0.651 59 V HN 0.274 nan 8.190 nan 0.000 0.450 60 P HA -0.199 nan 4.420 nan 0.000 0.216 60 P C 1.291 178.604 177.300 0.023 0.000 1.154 60 P CA 1.900 64.997 63.100 -0.006 0.000 0.865 60 P CB -0.050 31.703 31.700 0.089 0.000 0.789 61 D N -1.664 118.787 120.400 0.084 0.000 2.348 61 D HA -0.065 4.574 4.640 -0.001 0.000 0.216 61 D C 1.556 177.850 176.300 -0.011 0.000 0.970 61 D CA 0.682 54.767 54.000 0.142 0.000 0.889 61 D CB -0.463 40.519 40.800 0.303 0.000 0.912 61 D HN 0.131 nan 8.370 nan 0.000 0.524 62 I N -1.094 119.301 120.570 -0.290 0.000 2.927 62 I HA -0.074 4.095 4.170 -0.001 0.000 0.268 62 I C 1.971 178.031 176.117 -0.095 0.000 1.153 62 I CA 0.156 61.154 61.300 -0.503 0.000 1.459 62 I CB 0.273 37.785 38.000 -0.814 0.000 1.149 62 I HN -0.095 nan 8.210 nan 0.000 0.443 63 V N 0.815 120.651 119.914 -0.130 0.000 2.591 63 V HA -0.169 3.951 4.120 -0.001 0.000 0.249 63 V C 2.498 178.601 176.094 0.015 0.000 1.053 63 V CA 1.500 63.754 62.300 -0.078 0.000 1.068 63 V CB -0.548 31.167 31.823 -0.179 0.000 0.689 63 V HN 0.428 nan 8.190 nan 0.000 0.462 64 E N 1.263 121.488 120.200 0.042 0.000 2.051 64 E HA -0.091 4.259 4.350 -0.001 0.000 0.192 64 E C 1.511 178.182 176.600 0.117 0.000 0.991 64 E CA 1.422 57.869 56.400 0.078 0.000 0.799 64 E CB -0.375 29.385 29.700 0.099 0.000 0.748 64 E HN 0.519 nan 8.360 nan 0.000 0.449 65 G N 0.060 108.995 108.800 0.226 0.000 2.485 65 G HA2 0.027 3.986 3.960 -0.001 0.000 0.260 65 G HA3 0.027 3.986 3.960 -0.001 0.000 0.260 65 G C -0.812 174.140 174.900 0.087 0.000 1.459 65 G CA 0.118 45.360 45.100 0.236 0.000 1.060 65 G HN 0.210 nan 8.290 nan 0.000 0.546 66 D N -1.117 119.149 120.400 -0.224 0.000 2.375 66 D HA 0.419 5.059 4.640 -0.001 0.000 0.259 66 D C -1.521 174.534 176.300 -0.408 0.000 1.235 66 D CA -0.456 53.428 54.000 -0.194 0.000 0.924 66 D CB 0.292 40.998 40.800 -0.157 0.000 1.143 66 D HN 0.162 nan 8.370 nan 0.000 0.529 67 Y N 0.145 120.487 120.300 0.071 0.000 2.524 67 Y HA 0.336 4.885 4.550 -0.001 0.000 0.344 67 Y C 1.831 177.790 175.900 0.098 0.000 1.012 67 Y CA -0.789 57.377 58.100 0.109 0.000 1.068 67 Y CB 2.202 40.755 38.460 0.154 0.000 1.249 67 Y HN 0.208 nan 8.280 nan 0.000 0.468 68 T N -3.756 110.986 114.554 0.313 0.000 3.038 68 T HA 0.245 4.595 4.350 -0.001 0.000 0.244 68 T C 0.080 174.894 174.700 0.190 0.000 1.016 68 T CA 0.388 62.644 62.100 0.260 0.000 1.098 68 T CB -0.050 69.058 68.868 0.400 0.000 0.954 68 T HN 0.603 nan 8.240 nan 0.000 0.469 69 H N 0.245 119.385 119.070 0.118 0.000 2.637 69 H HA 0.559 5.115 4.556 -0.000 0.000 0.363 69 H C -1.121 174.272 175.328 0.109 0.000 1.131 69 H CA -1.025 55.064 56.048 0.068 0.000 1.183 69 H CB 2.304 32.077 29.762 0.018 0.000 1.637 69 H HN 0.096 nan 8.280 nan 0.000 0.531 70 L N 2.992 124.324 121.223 0.182 0.000 2.282 70 L HA 0.399 4.738 4.340 -0.001 0.000 0.288 70 L C -0.473 176.496 176.870 0.165 0.000 1.033 70 L CA -0.956 53.981 54.840 0.161 0.000 0.807 70 L CB 1.686 43.794 42.059 0.082 0.000 1.209 70 L HN 0.241 nan 8.230 nan 0.000 0.423 71 V N 2.423 122.447 119.914 0.183 0.000 2.444 71 V HA 0.531 4.651 4.120 -0.001 0.000 0.294 71 V C -0.134 176.163 176.094 0.338 0.000 1.022 71 V CA -0.236 62.172 62.300 0.179 0.000 0.850 71 V CB 1.747 33.591 31.823 0.034 0.000 0.992 71 V HN 0.841 nan 8.190 nan 0.000 0.426 72 S N 3.864 119.752 115.700 0.313 0.000 2.806 72 S HA 0.877 5.346 4.470 -0.001 0.000 0.306 72 S C -1.203 173.520 174.600 0.204 0.000 1.167 72 S CA -0.540 57.832 58.200 0.286 0.000 0.847 72 S CB 1.882 65.162 63.200 0.134 0.000 1.216 72 S HN 0.710 nan 8.310 nan 0.000 0.532 73 I N -0.273 120.305 120.570 0.014 0.000 2.984 73 I HA 0.724 4.894 4.170 -0.001 0.000 0.303 73 I C -0.597 175.421 176.117 -0.165 0.000 1.381 73 I CA -0.108 61.158 61.300 -0.057 0.000 0.988 73 I CB 1.853 39.813 38.000 -0.067 0.000 1.307 73 I HN 0.888 nan 8.210 nan 0.000 0.460 74 G N 2.712 111.292 108.800 -0.368 0.000 2.340 74 G HA2 0.481 4.441 3.960 -0.001 0.000 0.299 74 G HA3 0.481 4.441 3.960 -0.001 0.000 0.299 74 G C -0.867 173.328 174.900 -1.175 0.000 1.291 74 G CA -0.139 44.507 45.100 -0.757 0.000 0.841 74 G HN 0.942 nan 8.290 nan 0.000 0.500 75 G N -1.021 107.094 108.800 -1.141 0.000 2.588 75 G HA2 0.444 4.404 3.960 -0.001 0.000 0.278 75 G HA3 0.444 4.404 3.960 -0.001 0.000 0.278 75 G C 0.978 175.761 174.900 -0.195 0.000 1.307 75 G CA -0.190 44.530 45.100 -0.632 0.000 1.016 75 G HN 0.539 nan 8.290 nan 0.000 0.503 76 R N -0.711 119.793 120.500 0.007 0.000 2.083 76 R HA -0.061 4.279 4.340 -0.001 0.000 0.237 76 R C 1.899 178.171 176.300 -0.047 0.000 1.137 76 R CA 1.082 57.194 56.100 0.021 0.000 0.951 76 R CB -0.348 30.051 30.300 0.165 0.000 0.851 76 R HN 0.430 nan 8.270 nan 0.000 0.434 77 Q N 0.934 120.717 119.800 -0.027 0.000 2.228 77 Q HA 0.100 4.440 4.340 -0.001 0.000 0.211 77 Q C -0.009 176.037 176.000 0.077 0.000 0.890 77 Q CA -0.123 55.651 55.803 -0.047 0.000 0.953 77 Q CB 0.292 28.970 28.738 -0.100 0.000 1.053 77 Q HN 0.078 nan 8.270 nan 0.000 0.471 78 S N 1.147 116.891 115.700 0.073 0.000 2.563 78 S HA -0.003 4.466 4.470 -0.001 0.000 0.294 78 S C 1.144 175.790 174.600 0.077 0.000 1.279 78 S CA -0.073 58.190 58.200 0.105 0.000 1.069 78 S CB 0.392 63.583 63.200 -0.016 0.000 0.828 78 S HN 0.292 nan 8.310 nan 0.000 0.497 79 N N 3.281 122.035 118.700 0.090 0.000 2.333 79 N HA -0.085 4.655 4.740 -0.001 0.000 0.178 79 N C 1.733 177.257 175.510 0.022 0.000 1.018 79 N CA 0.914 53.987 53.050 0.039 0.000 0.882 79 N CB -0.344 38.136 38.487 -0.012 0.000 0.984 79 N HN 0.824 nan 8.380 nan 0.000 0.434 80 Q N 1.585 121.397 119.800 0.020 0.000 2.002 80 Q HA -0.153 4.187 4.340 -0.001 0.000 0.204 80 Q C 1.939 177.950 176.000 0.018 0.000 0.988 80 Q CA 2.954 58.767 55.803 0.016 0.000 0.843 80 Q CB -0.752 28.000 28.738 0.023 0.000 0.908 80 Q HN 0.416 nan 8.270 nan 0.000 0.420 81 T N -1.234 113.326 114.554 0.010 0.000 2.759 81 T HA -0.221 4.129 4.350 -0.001 0.000 0.269 81 T C 1.873 176.584 174.700 0.019 0.000 1.042 81 T CA 1.331 63.438 62.100 0.011 0.000 1.140 81 T CB -0.488 68.373 68.868 -0.012 0.000 0.864 81 T HN 0.332 nan 8.240 nan 0.000 0.455 82 R N 0.908 121.423 120.500 0.024 0.000 2.075 82 R HA 0.070 4.410 4.340 -0.001 0.000 0.232 82 R C 2.467 178.785 176.300 0.030 0.000 1.126 82 R CA 1.487 57.608 56.100 0.034 0.000 0.963 82 R CB -0.443 29.890 30.300 0.056 0.000 0.858 82 R HN 0.481 nan 8.270 nan 0.000 0.435 83 M N 0.049 119.665 119.600 0.028 0.000 2.319 83 M HA -0.092 4.387 4.480 -0.001 0.000 0.265 83 M C 2.205 178.511 176.300 0.010 0.000 1.068 83 M CA 0.808 56.118 55.300 0.017 0.000 1.118 83 M CB 0.143 32.753 32.600 0.017 0.000 1.395 83 M HN -0.039 nan 8.290 nan 0.000 0.435 84 V N 0.315 120.240 119.914 0.018 0.000 2.427 84 V HA -0.219 3.901 4.120 -0.001 0.000 0.248 84 V C 2.577 178.679 176.094 0.014 0.000 1.051 84 V CA 1.935 64.248 62.300 0.022 0.000 1.048 84 V CB -0.929 30.920 31.823 0.044 0.000 0.666 84 V HN 0.497 nan 8.190 nan 0.000 0.456 85 A N -0.064 122.764 122.820 0.014 0.000 1.933 85 A HA -0.092 4.228 4.320 -0.001 0.000 0.218 85 A C 2.388 179.968 177.584 -0.007 0.000 1.175 85 A CA 1.940 53.980 52.037 0.006 0.000 0.628 85 A CB -0.651 18.354 19.000 0.008 0.000 0.814 85 A HN 0.560 nan 8.150 nan 0.000 0.444 86 A N -0.603 122.211 122.820 -0.009 0.000 1.969 86 A HA 0.046 4.366 4.320 -0.001 0.000 0.218 86 A C 2.148 179.718 177.584 -0.023 0.000 1.169 86 A CA 1.288 53.312 52.037 -0.022 0.000 0.635 86 A CB -0.447 18.536 19.000 -0.028 0.000 0.810 86 A HN 0.508 nan 8.150 nan 0.000 0.445 87 L N -0.699 120.513 121.223 -0.019 0.000 2.027 87 L HA -0.127 4.213 4.340 -0.001 0.000 0.206 87 L C 2.866 179.716 176.870 -0.033 0.000 1.074 87 L CA 1.541 56.367 54.840 -0.023 0.000 0.745 87 L CB -0.637 41.406 42.059 -0.026 0.000 0.898 87 L HN 0.424 nan 8.230 nan 0.000 0.433 88 A N -0.022 122.781 122.820 -0.029 0.000 1.908 88 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 88 A C 2.412 179.972 177.584 -0.038 0.000 1.181 88 A CA 1.906 53.922 52.037 -0.035 0.000 0.627 88 A CB -0.770 18.216 19.000 -0.023 0.000 0.818 88 A HN 0.577 nan 8.150 nan 0.000 0.445 89 A N -0.893 121.908 122.820 -0.032 0.000 1.898 89 A HA -0.113 4.207 4.320 -0.001 0.000 0.216 89 A C 2.151 179.719 177.584 -0.026 0.000 1.181 89 A CA 1.798 53.816 52.037 -0.031 0.000 0.620 89 A CB -0.360 18.623 19.000 -0.029 0.000 0.819 89 A HN 0.320 nan 8.150 nan 0.000 0.442 90 K N -0.139 120.249 120.400 -0.021 0.000 2.148 90 K HA 0.039 4.359 4.320 -0.001 0.000 0.204 90 K C 1.357 177.953 176.600 -0.007 0.000 1.050 90 K CA 0.983 57.267 56.287 -0.005 0.000 0.942 90 K CB -0.282 32.224 32.500 0.010 0.000 0.724 90 K HN 0.551 nan 8.250 nan 0.000 0.446 91 L N -0.344 120.857 121.223 -0.036 0.000 2.628 91 L HA 0.149 4.489 4.340 -0.001 0.000 0.229 91 L C 0.942 177.783 176.870 -0.049 0.000 1.137 91 L CA 0.324 55.126 54.840 -0.063 0.000 0.909 91 L CB 0.009 42.001 42.059 -0.110 0.000 1.137 91 L HN 0.263 nan 8.230 nan 0.000 0.470 92 G N 0.900 109.677 108.800 -0.038 0.000 2.225 92 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.267 92 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.267 92 G C 0.181 175.053 174.900 -0.047 0.000 1.024 92 G CA 0.504 45.583 45.100 -0.036 0.000 0.784 92 G HN 0.303 nan 8.290 nan 0.000 0.507 93 K N -0.234 120.133 120.400 -0.055 0.000 2.168 93 K HA 0.692 5.012 4.320 -0.001 0.000 0.239 93 K C 0.799 177.330 176.600 -0.114 0.000 0.999 93 K CA -0.597 55.649 56.287 -0.070 0.000 0.900 93 K CB 0.936 33.413 32.500 -0.038 0.000 1.111 93 K HN 0.194 nan 8.250 nan 0.000 0.452 94 K N 0.043 120.311 120.400 -0.220 0.000 2.090 94 K HA 0.436 4.756 4.320 -0.001 0.000 0.250 94 K C -0.828 175.671 176.600 -0.167 0.000 1.004 94 K CA -0.582 55.522 56.287 -0.304 0.000 0.919 94 K CB 1.294 33.361 32.500 -0.722 0.000 1.045 94 K HN 0.464 nan 8.250 nan 0.000 0.471 95 C N 1.755 121.005 119.300 -0.084 0.000 2.535 95 C HA 0.528 4.988 4.460 -0.001 0.000 0.319 95 C C -1.200 173.825 174.990 0.058 0.000 1.171 95 C CA -0.513 58.514 59.018 0.016 0.000 1.394 95 C CB 0.753 28.497 27.740 0.008 0.000 1.990 95 C HN 0.493 nan 8.230 nan 0.000 0.466 96 V N 7.077 127.052 119.914 0.101 0.000 2.448 96 V HA 0.551 4.671 4.120 -0.001 0.000 0.295 96 V C -0.442 175.705 176.094 0.088 0.000 1.025 96 V CA -0.307 62.047 62.300 0.091 0.000 0.859 96 V CB 1.602 33.482 31.823 0.095 0.000 0.988 96 V HN 0.779 nan 8.190 nan 0.000 0.431 97 L N 6.152 127.416 121.223 0.067 0.000 2.376 97 L HA 0.606 4.946 4.340 -0.001 0.000 0.275 97 L C -0.677 176.223 176.870 0.051 0.000 0.987 97 L CA -0.453 54.425 54.840 0.064 0.000 0.828 97 L CB 2.184 44.266 42.059 0.037 0.000 1.249 97 L HN 0.478 nan 8.230 nan 0.000 0.409 98 I N 3.957 124.567 120.570 0.066 0.000 2.297 98 I HA 0.176 4.346 4.170 -0.001 0.000 0.291 98 I C -0.226 175.870 176.117 -0.034 0.000 1.033 98 I CA -0.478 60.849 61.300 0.046 0.000 1.253 98 I CB 1.039 39.105 38.000 0.110 0.000 1.396 98 I HN 0.510 nan 8.210 nan 0.000 0.476 99 Q N 6.938 126.710 119.800 -0.047 0.000 2.509 99 Q HA 0.344 4.684 4.340 -0.001 0.000 0.230 99 Q C -0.378 175.557 176.000 -0.110 0.000 1.089 99 Q CA -0.238 55.498 55.803 -0.112 0.000 0.901 99 Q CB 0.979 29.683 28.738 -0.057 0.000 1.208 99 Q HN 0.594 nan 8.270 nan 0.000 0.529 100 E N 0.941 121.004 120.200 -0.228 0.000 2.371 100 E HA 0.024 4.374 4.350 -0.001 0.000 0.257 100 E C -0.518 176.071 176.600 -0.020 0.000 1.134 100 E CA -0.307 56.039 56.400 -0.091 0.000 0.919 100 E CB 0.679 30.395 29.700 0.025 0.000 1.025 100 E HN 0.258 nan 8.360 nan 0.000 0.438 101 D N 1.309 121.820 120.400 0.185 0.000 2.517 101 D HA 0.029 4.669 4.640 -0.001 0.000 0.220 101 D C -0.296 176.278 176.300 0.457 0.000 1.158 101 D CA -0.146 54.002 54.000 0.246 0.000 0.992 101 D CB -0.037 40.872 40.800 0.181 0.000 1.058 101 D HN 0.377 nan 8.370 nan 0.000 0.516 102 W N 2.380 123.829 121.300 0.248 0.000 2.863 102 W HA 0.181 4.840 4.660 -0.000 0.000 0.258 102 W C 0.001 176.679 176.519 0.265 0.000 1.298 102 W CA -0.187 57.362 57.345 0.340 0.000 1.451 102 W CB -0.013 29.752 29.460 0.509 0.000 1.107 102 W HN 0.069 nan 8.180 nan 0.000 0.641 103 V N 1.467 121.605 119.914 0.373 0.000 2.604 103 V HA 0.297 4.416 4.120 -0.001 0.000 0.305 103 V C -2.217 173.856 176.094 -0.035 0.000 1.043 103 V CA -2.225 60.148 62.300 0.123 0.000 0.888 103 V CB 1.986 33.840 31.823 0.052 0.000 0.995 103 V HN -0.366 nan 8.190 nan 0.000 0.429 104 P HA 0.272 nan 4.420 nan 0.000 0.267 104 P C -0.157 177.027 177.300 -0.192 0.000 1.328 104 P CA 0.038 63.089 63.100 -0.082 0.000 0.990 104 P CB -0.086 31.585 31.700 -0.048 0.000 1.168 105 I N 5.828 126.231 120.570 -0.279 0.000 2.662 105 I HA 0.032 4.202 4.170 -0.001 0.000 0.285 105 I C -1.584 174.395 176.117 -0.229 0.000 1.161 105 I CA -1.621 59.412 61.300 -0.444 0.000 1.415 105 I CB -0.130 37.610 38.000 -0.433 0.000 1.385 105 I HN 0.154 nan 8.210 nan 0.000 0.552 106 P HA -0.009 nan 4.420 nan 0.000 0.268 106 P C 0.590 177.840 177.300 -0.083 0.000 1.205 106 P CA -0.121 62.934 63.100 -0.074 0.000 0.771 106 P CB 0.722 32.437 31.700 0.026 0.000 0.858 107 E N 3.933 124.089 120.200 -0.072 0.000 2.065 107 E HA -0.271 4.079 4.350 -0.001 0.000 0.201 107 E C 1.641 178.207 176.600 -0.057 0.000 1.016 107 E CA 2.336 58.700 56.400 -0.060 0.000 0.818 107 E CB -0.967 28.698 29.700 -0.057 0.000 0.749 107 E HN 0.459 nan 8.360 nan 0.000 0.453 108 A N -0.001 122.773 122.820 -0.077 0.000 2.248 108 A HA -0.071 4.249 4.320 -0.001 0.000 0.210 108 A C 1.308 178.872 177.584 -0.034 0.000 1.174 108 A CA 1.267 53.264 52.037 -0.066 0.000 0.750 108 A CB -0.197 18.738 19.000 -0.108 0.000 0.780 108 A HN 0.221 nan 8.150 nan 0.000 0.478 109 E N -0.432 119.753 120.200 -0.025 0.000 2.562 109 E HA -0.010 4.340 4.350 -0.001 0.000 0.214 109 E C 1.442 178.064 176.600 0.035 0.000 0.979 109 E CA 0.535 56.946 56.400 0.018 0.000 1.002 109 E CB 0.056 29.773 29.700 0.029 0.000 1.048 109 E HN 0.914 nan 8.360 nan 0.000 0.488 110 K N 0.981 121.380 120.400 -0.000 0.000 2.113 110 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 110 K C 0.901 177.524 176.600 0.038 0.000 1.047 110 K CA 1.673 57.965 56.287 0.009 0.000 0.928 110 K CB -0.020 32.475 32.500 -0.009 0.000 0.716 110 K HN -0.135 nan 8.250 nan 0.000 0.446 111 D N 0.227 120.645 120.400 0.031 0.000 2.339 111 D HA 0.032 4.672 4.640 -0.001 0.000 0.217 111 D C 1.280 177.602 176.300 0.037 0.000 1.050 111 D CA 0.402 54.420 54.000 0.030 0.000 0.856 111 D CB 0.912 41.723 40.800 0.018 0.000 0.922 111 D HN 0.134 nan 8.370 nan 0.000 0.518 112 V N -0.260 119.685 119.914 0.051 0.000 3.473 112 V HA -0.058 4.062 4.120 -0.001 0.000 0.253 112 V C 1.662 177.779 176.094 0.039 0.000 1.340 112 V CA -0.160 62.163 62.300 0.039 0.000 1.103 112 V CB 0.072 31.913 31.823 0.031 0.000 0.881 112 V HN 0.018 nan 8.190 nan 0.000 0.451 113 Y N 2.320 122.587 120.300 -0.056 0.000 2.151 113 Y HA -0.208 4.342 4.550 -0.000 0.000 0.284 113 Y C 2.068 177.946 175.900 -0.037 0.000 1.166 113 Y CA 2.039 60.093 58.100 -0.077 0.000 1.163 113 Y CB 0.094 38.497 38.460 -0.096 0.000 0.974 113 Y HN 0.316 nan 8.280 nan 0.000 0.511 114 N N -0.405 118.343 118.700 0.080 0.000 2.314 114 N HA 0.076 4.816 4.740 -0.001 0.000 0.200 114 N C 0.985 176.491 175.510 -0.007 0.000 1.135 114 N CA 0.413 53.482 53.050 0.031 0.000 0.835 114 N CB 0.204 38.737 38.487 0.077 0.000 0.989 114 N HN 0.495 nan 8.380 nan 0.000 0.478 115 R N -0.458 120.029 120.500 -0.022 0.000 2.470 115 R HA 0.144 4.484 4.340 -0.001 0.000 0.210 115 R C 1.034 177.319 176.300 -0.024 0.000 0.873 115 R CA 0.129 56.221 56.100 -0.014 0.000 1.015 115 R CB 0.588 30.890 30.300 0.003 0.000 1.348 115 R HN 0.037 nan 8.270 nan 0.000 0.650 116 V N -1.478 118.411 119.914 -0.042 0.000 3.553 116 V HA 0.800 4.919 4.120 -0.001 0.000 0.287 116 V C 0.990 177.052 176.094 -0.053 0.000 1.111 116 V CA 0.012 62.292 62.300 -0.033 0.000 0.950 116 V CB 0.428 32.237 31.823 -0.023 0.000 1.243 116 V HN 0.473 nan 8.190 nan 0.000 0.443 117 G N 0.539 109.321 108.800 -0.031 0.000 2.582 117 G HA2 -0.342 3.618 3.960 -0.001 0.000 0.288 117 G HA3 -0.342 3.618 3.960 -0.001 0.000 0.288 117 G C 0.627 175.523 174.900 -0.008 0.000 1.247 117 G CA 0.819 45.901 45.100 -0.031 0.000 0.972 117 G HN 1.043 nan 8.290 nan 0.000 0.557 118 N N -0.085 118.607 118.700 -0.014 0.000 2.061 118 N HA -0.111 4.629 4.740 -0.001 0.000 0.193 118 N C 2.385 177.900 175.510 0.008 0.000 1.030 118 N CA 1.681 54.740 53.050 0.016 0.000 0.856 118 N CB -0.291 38.206 38.487 0.016 0.000 1.023 118 N HN 0.571 nan 8.380 nan 0.000 0.424 119 I N 1.409 121.964 120.570 -0.025 0.000 2.454 119 I HA -0.227 3.943 4.170 -0.001 0.000 0.254 119 I C 2.357 178.471 176.117 -0.005 0.000 1.156 119 I CA 1.205 62.492 61.300 -0.021 0.000 1.433 119 I CB 0.015 37.990 38.000 -0.041 0.000 1.082 119 I HN 0.218 nan 8.210 nan 0.000 0.432 120 E N 0.771 120.970 120.200 -0.002 0.000 2.072 120 E HA -0.195 4.155 4.350 -0.001 0.000 0.190 120 E C 2.291 178.904 176.600 0.023 0.000 0.982 120 E CA 0.922 57.328 56.400 0.010 0.000 0.803 120 E CB -0.046 29.662 29.700 0.013 0.000 0.755 120 E HN 0.551 nan 8.360 nan 0.000 0.453 121 L N 0.652 121.900 121.223 0.040 0.000 2.046 121 L HA -0.149 4.190 4.340 -0.001 0.000 0.208 121 L C 2.658 179.544 176.870 0.027 0.000 1.077 121 L CA 1.123 55.993 54.840 0.050 0.000 0.747 121 L CB -0.395 41.724 42.059 0.100 0.000 0.896 121 L HN 0.090 nan 8.230 nan 0.000 0.432 122 S N -0.399 115.314 115.700 0.023 0.000 2.399 122 S HA -0.118 4.352 4.470 -0.001 0.000 0.231 122 S C 2.050 176.654 174.600 0.008 0.000 1.022 122 S CA 1.017 59.225 58.200 0.013 0.000 0.983 122 S CB -0.190 63.017 63.200 0.012 0.000 0.803 122 S HN 0.373 nan 8.310 nan 0.000 0.480 123 R N 0.630 121.134 120.500 0.008 0.000 2.075 123 R HA 0.069 4.409 4.340 -0.001 0.000 0.232 123 R C 2.148 178.449 176.300 0.002 0.000 1.126 123 R CA 1.159 57.263 56.100 0.005 0.000 0.963 123 R CB -0.481 29.823 30.300 0.006 0.000 0.858 123 R HN 0.392 nan 8.270 nan 0.000 0.435 124 I N 0.690 121.262 120.570 0.004 0.000 2.286 124 I HA -0.248 3.922 4.170 -0.001 0.000 0.248 124 I C 1.975 178.087 176.117 -0.008 0.000 1.115 124 I CA 1.294 62.594 61.300 -0.001 0.000 1.392 124 I CB -0.070 37.931 38.000 0.001 0.000 1.065 124 I HN 0.163 nan 8.210 nan 0.000 0.418 125 M N 0.336 119.931 119.600 -0.008 0.000 2.639 125 M HA 0.126 4.606 4.480 -0.001 0.000 0.220 125 M C 1.243 177.534 176.300 -0.015 0.000 1.155 125 M CA 0.497 55.789 55.300 -0.015 0.000 1.003 125 M CB -0.067 32.524 32.600 -0.015 0.000 1.725 125 M HN 0.437 nan 8.290 nan 0.000 0.489 126 G N 0.934 109.727 108.800 -0.012 0.000 2.168 126 G HA2 -0.247 3.712 3.960 -0.001 0.000 0.257 126 G HA3 -0.247 3.712 3.960 -0.001 0.000 0.257 126 G C 0.165 175.057 174.900 -0.014 0.000 0.997 126 G CA 0.194 45.286 45.100 -0.014 0.000 0.708 126 G HN 0.705 nan 8.290 nan 0.000 0.520 127 A N -0.233 122.583 122.820 -0.006 0.000 2.371 127 A HA 0.527 4.847 4.320 -0.001 0.000 0.257 127 A C 0.485 178.073 177.584 0.007 0.000 1.089 127 A CA 0.410 52.447 52.037 0.000 0.000 0.794 127 A CB 0.500 19.505 19.000 0.008 0.000 1.029 127 A HN 0.459 nan 8.150 nan 0.000 0.488 128 D N 2.318 122.727 120.400 0.015 0.000 2.453 128 D HA 0.284 4.924 4.640 -0.001 0.000 0.223 128 D C -0.528 175.788 176.300 0.027 0.000 1.183 128 D CA 0.039 54.053 54.000 0.023 0.000 0.933 128 D CB -0.001 40.820 40.800 0.035 0.000 1.038 128 D HN 0.099 nan 8.370 nan 0.000 0.513 129 V N 5.529 125.455 119.914 0.020 0.000 2.408 129 V HA 0.284 4.404 4.120 -0.001 0.000 0.267 129 V C 0.801 176.908 176.094 0.021 0.000 1.047 129 V CA -0.342 61.969 62.300 0.019 0.000 0.937 129 V CB 0.608 32.438 31.823 0.012 0.000 0.999 129 V HN 0.321 nan 8.190 nan 0.000 0.472 130 R N 3.736 124.251 120.500 0.024 0.000 2.310 130 R HA 0.573 4.913 4.340 -0.001 0.000 0.324 130 R C -1.119 175.195 176.300 0.024 0.000 0.955 130 R CA -0.588 55.528 56.100 0.027 0.000 0.830 130 R CB 1.955 32.276 30.300 0.035 0.000 1.154 130 R HN 0.514 nan 8.270 nan 0.000 0.458 131 V N 6.211 126.140 119.914 0.026 0.000 2.348 131 V HA 0.359 4.479 4.120 -0.001 0.000 0.270 131 V C 0.316 176.434 176.094 0.039 0.000 1.037 131 V CA -0.374 61.943 62.300 0.029 0.000 0.872 131 V CB 0.582 32.424 31.823 0.033 0.000 1.002 131 V HN 0.626 nan 8.190 nan 0.000 0.464 132 I N 1.257 121.854 120.570 0.045 0.000 3.002 132 I HA 0.678 4.848 4.170 -0.001 0.000 0.310 132 I C 0.447 176.611 176.117 0.079 0.000 1.087 132 I CA -0.811 60.525 61.300 0.060 0.000 1.017 132 I CB 2.325 40.364 38.000 0.065 0.000 1.226 132 I HN 0.222 nan 8.210 nan 0.000 0.443 133 E N 1.430 121.681 120.200 0.084 0.000 2.437 133 E HA 0.133 4.483 4.350 -0.001 0.000 0.189 133 E C -0.706 175.971 176.600 0.129 0.000 1.054 133 E CA 0.062 56.522 56.400 0.100 0.000 0.874 133 E CB -0.482 29.265 29.700 0.079 0.000 1.011 133 E HN 0.638 nan 8.360 nan 0.000 0.474 134 D N 0.552 121.040 120.400 0.147 0.000 2.368 134 D HA 0.237 4.876 4.640 -0.001 0.000 0.240 134 D C 0.843 177.305 176.300 0.270 0.000 1.169 134 D CA 0.396 54.502 54.000 0.178 0.000 0.906 134 D CB 0.680 41.588 40.800 0.180 0.000 1.187 134 D HN 0.039 nan 8.370 nan 0.000 0.435 135 G N -0.236 108.705 108.800 0.236 0.000 2.543 135 G HA2 0.344 4.303 3.960 -0.001 0.000 0.290 135 G HA3 0.344 4.303 3.960 -0.001 0.000 0.290 135 G C -0.824 174.211 174.900 0.225 0.000 1.310 135 G CA -0.677 44.585 45.100 0.271 0.000 1.025 135 G HN 0.386 nan 8.290 nan 0.000 0.502 136 F N 1.061 120.924 119.950 -0.146 0.000 2.495 136 F HA 0.440 4.966 4.527 -0.001 0.000 0.365 136 F C 0.002 175.397 175.800 -0.674 0.000 1.090 136 F CA -0.297 57.202 58.000 -0.835 0.000 1.235 136 F CB 0.738 39.442 39.000 -0.493 0.000 1.119 136 F HN 0.318 nan 8.300 nan 0.000 0.562 137 D N 6.159 125.491 120.400 -1.780 0.000 2.711 137 D HA 0.056 4.695 4.640 -0.001 0.000 0.204 137 D C 0.293 175.915 176.300 -1.130 0.000 1.257 137 D CA -0.291 52.986 54.000 -1.206 0.000 0.808 137 D CB 0.953 41.435 40.800 -0.529 0.000 1.780 137 D HN 0.651 nan 8.370 nan 0.000 0.537 138 I N 0.448 120.463 120.570 -0.926 0.000 3.428 138 I HA 0.339 4.509 4.170 -0.001 0.000 0.286 138 I C 0.942 176.881 176.117 -0.296 0.000 1.287 138 I CA 0.011 60.977 61.300 -0.555 0.000 1.396 138 I CB 0.097 37.857 38.000 -0.400 0.000 1.062 138 I HN 0.169 nan 8.210 nan 0.000 0.471 139 G N 1.161 109.798 108.800 -0.271 0.000 2.543 139 G HA2 0.438 4.397 3.960 -0.001 0.000 0.290 139 G HA3 0.438 4.397 3.960 -0.001 0.000 0.290 139 G C 0.050 174.880 174.900 -0.117 0.000 1.310 139 G CA -0.810 44.195 45.100 -0.159 0.000 1.025 139 G HN -0.003 nan 8.290 nan 0.000 0.502 140 M N 0.490 120.048 119.600 -0.071 0.000 2.250 140 M HA 0.203 4.683 4.480 -0.001 0.000 0.337 140 M C 0.341 176.644 176.300 0.004 0.000 1.161 140 M CA 0.417 55.700 55.300 -0.029 0.000 1.088 140 M CB 0.307 32.918 32.600 0.018 0.000 1.639 140 M HN 0.340 nan 8.290 nan 0.000 0.447 141 R N 1.801 122.336 120.500 0.058 0.000 2.732 141 R HA 0.340 4.679 4.340 -0.001 0.000 0.278 141 R C 0.757 177.149 176.300 0.154 0.000 0.976 141 R CA -0.661 55.501 56.100 0.102 0.000 0.963 141 R CB 1.183 31.563 30.300 0.132 0.000 1.150 141 R HN 0.644 nan 8.270 nan 0.000 0.478 142 K N 0.968 121.435 120.400 0.112 0.000 2.025 142 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 142 K C 1.616 178.286 176.600 0.117 0.000 1.049 142 K CA 1.957 58.302 56.287 0.097 0.000 0.933 142 K CB 0.027 32.567 32.500 0.066 0.000 0.714 142 K HN 0.628 nan 8.250 nan 0.000 0.438 143 S N 0.394 116.174 115.700 0.133 0.000 2.380 143 S HA -0.231 4.238 4.470 -0.001 0.000 0.229 143 S C 1.902 176.607 174.600 0.175 0.000 1.043 143 S CA 1.266 59.547 58.200 0.134 0.000 1.038 143 S CB -0.803 62.483 63.200 0.143 0.000 0.872 143 S HN 0.396 nan 8.310 nan 0.000 0.456 144 F N 3.132 123.105 119.950 0.038 0.000 2.051 144 F HA 0.123 4.650 4.527 -0.001 0.000 0.296 144 F C 2.722 178.532 175.800 0.016 0.000 1.122 144 F CA 0.887 58.904 58.000 0.029 0.000 1.201 144 F CB -1.204 37.817 39.000 0.035 0.000 0.978 144 F HN 0.285 nan 8.300 nan 0.000 0.472 145 A N 0.381 123.252 122.820 0.085 0.000 1.978 145 A HA -0.230 4.090 4.320 -0.001 0.000 0.220 145 A C 2.071 179.615 177.584 -0.066 0.000 1.170 145 A CA 1.964 53.976 52.037 -0.042 0.000 0.636 145 A CB -0.911 18.108 19.000 0.032 0.000 0.810 145 A HN 0.552 nan 8.150 nan 0.000 0.448 146 N N 0.411 119.102 118.700 -0.016 0.000 2.142 146 N HA -0.078 4.662 4.740 -0.001 0.000 0.186 146 N C 1.929 177.412 175.510 -0.046 0.000 1.023 146 N CA 1.467 54.506 53.050 -0.018 0.000 0.852 146 N CB -0.576 37.920 38.487 0.014 0.000 0.998 146 N HN 0.468 nan 8.380 nan 0.000 0.424 147 A N 1.484 124.268 122.820 -0.060 0.000 1.933 147 A HA -0.049 4.271 4.320 -0.001 0.000 0.218 147 A C 2.395 179.897 177.584 -0.136 0.000 1.175 147 A CA 0.894 52.885 52.037 -0.078 0.000 0.628 147 A CB -0.654 18.309 19.000 -0.060 0.000 0.814 147 A HN 0.179 nan 8.150 nan 0.000 0.444 148 L N -1.312 119.781 121.223 -0.218 0.000 2.027 148 L HA -0.198 4.141 4.340 -0.001 0.000 0.206 148 L C 2.839 179.633 176.870 -0.127 0.000 1.074 148 L CA 1.615 56.324 54.840 -0.217 0.000 0.745 148 L CB -0.496 41.378 42.059 -0.307 0.000 0.898 148 L HN 0.440 nan 8.230 nan 0.000 0.433 149 Q N 0.584 120.323 119.800 -0.100 0.000 2.096 149 Q HA -0.262 4.077 4.340 -0.001 0.000 0.204 149 Q C 1.961 177.928 176.000 -0.054 0.000 0.982 149 Q CA 1.946 57.710 55.803 -0.066 0.000 0.850 149 Q CB -0.141 28.569 28.738 -0.048 0.000 0.901 149 Q HN 0.453 nan 8.270 nan 0.000 0.422 150 E N -0.348 119.821 120.200 -0.051 0.000 2.012 150 E HA -0.213 4.136 4.350 -0.001 0.000 0.197 150 E C 1.959 178.541 176.600 -0.030 0.000 1.007 150 E CA 1.553 57.933 56.400 -0.034 0.000 0.816 150 E CB -0.362 29.322 29.700 -0.026 0.000 0.762 150 E HN 0.482 nan 8.360 nan 0.000 0.451 151 L N 0.577 121.768 121.223 -0.053 0.000 2.129 151 L HA -0.228 4.112 4.340 -0.001 0.000 0.212 151 L C 2.514 179.373 176.870 -0.018 0.000 1.087 151 L CA 1.518 56.328 54.840 -0.050 0.000 0.757 151 L CB -0.402 41.539 42.059 -0.197 0.000 0.896 151 L HN 0.262 nan 8.230 nan 0.000 0.434 152 E N -0.381 119.790 120.200 -0.048 0.000 2.112 152 E HA -0.166 4.183 4.350 -0.001 0.000 0.190 152 E C 1.648 178.208 176.600 -0.068 0.000 0.979 152 E CA 0.840 57.208 56.400 -0.052 0.000 0.814 152 E CB 0.016 29.687 29.700 -0.049 0.000 0.762 152 E HN 0.466 nan 8.360 nan 0.000 0.460 153 D N 0.611 120.978 120.400 -0.056 0.000 2.263 153 D HA -0.099 4.540 4.640 -0.001 0.000 0.208 153 D C 1.472 177.725 176.300 -0.077 0.000 0.971 153 D CA 0.771 54.737 54.000 -0.056 0.000 0.867 153 D CB 0.065 40.843 40.800 -0.038 0.000 0.929 153 D HN 0.114 nan 8.370 nan 0.000 0.492 154 A N -0.257 122.507 122.820 -0.094 0.000 2.251 154 A HA 0.412 4.732 4.320 -0.001 0.000 0.209 154 A C 1.712 179.066 177.584 -0.383 0.000 1.187 154 A CA 0.934 52.877 52.037 -0.157 0.000 0.823 154 A CB 0.018 18.996 19.000 -0.036 0.000 0.846 154 A HN 0.226 nan 8.150 nan 0.000 0.486 155 G N -1.128 107.486 108.800 -0.310 0.000 2.141 155 G HA2 -0.187 3.772 3.960 -0.001 0.000 0.231 155 G HA3 -0.187 3.772 3.960 -0.001 0.000 0.231 155 G C 0.043 174.739 174.900 -0.341 0.000 0.984 155 G CA 0.213 45.126 45.100 -0.311 0.000 0.660 155 G HN 0.663 nan 8.290 nan 0.000 0.525 156 H N -0.012 119.029 119.070 -0.049 0.000 2.508 156 H HA 0.565 5.120 4.556 -0.001 0.000 0.344 156 H C -0.004 175.304 175.328 -0.033 0.000 1.192 156 H CA -0.267 55.758 56.048 -0.038 0.000 1.290 156 H CB 1.055 30.711 29.762 -0.178 0.000 1.571 156 H HN -0.028 nan 8.280 nan 0.000 0.555 157 K N 2.899 123.404 120.400 0.175 0.000 2.419 157 K HA 0.270 4.589 4.320 -0.001 0.000 0.244 157 K C -2.671 174.090 176.600 0.268 0.000 1.045 157 K CA -1.990 54.368 56.287 0.119 0.000 1.004 157 K CB 1.379 33.874 32.500 -0.007 0.000 1.376 157 K HN 0.431 nan 8.250 nan 0.000 0.460 158 P HA 0.142 nan 4.420 nan 0.000 0.290 158 P C -1.020 176.463 177.300 0.305 0.000 1.276 158 P CA -0.517 62.717 63.100 0.223 0.000 0.808 158 P CB 0.742 32.455 31.700 0.022 0.000 0.966 159 Y N 5.472 125.843 120.300 0.120 0.000 2.353 159 Y HA 0.409 4.959 4.550 -0.000 0.000 0.340 159 Y C -2.360 173.523 175.900 -0.028 0.000 0.972 159 Y CA -2.496 55.523 58.100 -0.135 0.000 1.157 159 Y CB 1.187 39.346 38.460 -0.502 0.000 1.157 159 Y HN 0.284 nan 8.280 nan 0.000 0.495 160 P HA 0.308 nan 4.420 nan 0.000 0.280 160 P C -0.976 176.444 177.300 0.201 0.000 1.244 160 P CA 0.172 63.260 63.100 -0.020 0.000 0.784 160 P CB 0.940 32.587 31.700 -0.088 0.000 0.913 161 I N 4.457 125.319 120.570 0.487 0.000 2.583 161 I HA 0.260 4.430 4.170 -0.001 0.000 0.276 161 I C -2.482 173.721 176.117 0.143 0.000 1.089 161 I CA -2.592 58.901 61.300 0.321 0.000 1.103 161 I CB 2.036 40.187 38.000 0.251 0.000 1.209 161 I HN 0.091 nan 8.210 nan 0.000 0.484 162 P HA 0.017 nan 4.420 nan 0.000 0.270 162 P C -0.027 177.138 177.300 -0.225 0.000 1.227 162 P CA -0.272 62.591 63.100 -0.395 0.000 0.788 162 P CB 0.583 32.181 31.700 -0.169 0.000 0.926 163 A N 2.075 124.754 122.820 -0.235 0.000 2.563 163 A HA 0.316 4.635 4.320 -0.001 0.000 0.256 163 A C 1.585 179.175 177.584 0.010 0.000 1.056 163 A CA 0.830 52.847 52.037 -0.033 0.000 0.775 163 A CB -1.863 17.205 19.000 0.113 0.000 0.973 163 A HN 0.900 nan 8.150 nan 0.000 0.516 164 G N 1.518 110.337 108.800 0.031 0.000 2.166 164 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.260 164 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.260 164 G C 1.003 175.909 174.900 0.009 0.000 0.986 164 G CA 0.593 45.706 45.100 0.023 0.000 0.683 164 G HN 2.100 nan 8.290 nan 0.000 0.527 165 C N -1.889 117.418 119.300 0.013 0.000 5.004 165 C HA -0.315 4.145 4.460 -0.001 0.000 0.279 165 C C 2.832 177.853 174.990 0.053 0.000 1.815 165 C CA 1.565 60.604 59.018 0.035 0.000 1.785 165 C CB -2.256 25.489 27.740 0.009 0.000 2.284 165 C HN 0.989 nan 8.230 nan 0.000 0.590 166 S N 0.312 116.021 115.700 0.015 0.000 2.378 166 S HA -0.255 4.214 4.470 -0.001 0.000 0.229 166 S C 1.222 175.832 174.600 0.016 0.000 1.052 166 S CA 2.193 60.393 58.200 -0.001 0.000 1.084 166 S CB -0.235 62.947 63.200 -0.029 0.000 0.950 166 S HN 0.834 nan 8.310 nan 0.000 0.440 167 E N 0.134 120.343 120.200 0.014 0.000 2.403 167 E HA 0.042 4.392 4.350 -0.001 0.000 0.188 167 E C 0.196 176.822 176.600 0.043 0.000 1.056 167 E CA -0.170 56.236 56.400 0.011 0.000 0.892 167 E CB 0.137 29.824 29.700 -0.022 0.000 1.049 167 E HN 0.440 nan 8.360 nan 0.000 0.465 168 H N 1.259 120.318 119.070 -0.018 0.000 2.487 168 H HA 0.090 4.645 4.556 -0.001 0.000 0.333 168 H C 1.064 176.375 175.328 -0.029 0.000 1.114 168 H CA 0.309 56.346 56.048 -0.020 0.000 1.310 168 H CB 1.451 31.225 29.762 0.021 0.000 1.462 168 H HN -0.097 nan 8.280 nan 0.000 0.516 169 K N 3.429 123.687 120.400 -0.237 0.000 2.077 169 K HA -0.215 4.105 4.320 -0.001 0.000 0.213 169 K C 0.675 177.415 176.600 0.234 0.000 1.051 169 K CA 1.839 58.060 56.287 -0.110 0.000 0.929 169 K CB -0.092 32.154 32.500 -0.424 0.000 0.715 169 K HN 0.686 nan 8.250 nan 0.000 0.451 170 Y N -0.744 119.824 120.300 0.447 0.000 2.493 170 Y HA 0.149 4.699 4.550 -0.000 0.000 0.275 170 Y C 1.976 177.911 175.900 0.058 0.000 1.183 170 Y CA -0.594 57.608 58.100 0.171 0.000 1.258 170 Y CB 0.478 39.051 38.460 0.188 0.000 1.108 170 Y HN 0.258 nan 8.280 nan 0.000 0.521 171 G N 0.763 109.712 108.800 0.248 0.000 2.507 171 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.221 171 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.221 171 G C 1.727 176.656 174.900 0.049 0.000 1.119 171 G CA 1.167 46.329 45.100 0.103 0.000 0.751 171 G HN 0.528 nan 8.290 nan 0.000 0.574 172 G N -0.226 108.581 108.800 0.011 0.000 2.986 172 G HA2 0.228 4.188 3.960 -0.001 0.000 0.213 172 G HA3 0.228 4.188 3.960 -0.001 0.000 0.213 172 G C 1.611 176.449 174.900 -0.103 0.000 1.156 172 G CA -0.047 45.031 45.100 -0.037 0.000 0.763 172 G HN 0.394 nan 8.290 nan 0.000 0.547 173 L N 0.927 122.021 121.223 -0.214 0.000 2.012 173 L HA -0.048 4.292 4.340 -0.001 0.000 0.210 173 L C 3.131 179.719 176.870 -0.470 0.000 1.073 173 L CA 1.325 55.869 54.840 -0.493 0.000 0.748 173 L CB -0.804 40.749 42.059 -0.844 0.000 0.891 173 L HN 0.302 nan 8.230 nan 0.000 0.431 174 G N 0.147 108.796 108.800 -0.253 0.000 2.529 174 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.219 174 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.219 174 G C 1.226 175.992 174.900 -0.224 0.000 1.177 174 G CA 0.891 45.919 45.100 -0.118 0.000 0.773 174 G HN 0.273 nan 8.290 nan 0.000 0.573 175 F N 0.257 120.169 119.950 -0.062 0.000 2.802 175 F HA 0.187 4.713 4.527 -0.000 0.000 0.300 175 F C 2.308 178.125 175.800 0.028 0.000 1.168 175 F CA -0.191 57.795 58.000 -0.024 0.000 1.433 175 F CB 0.376 39.268 39.000 -0.179 0.000 1.115 175 F HN -0.029 nan 8.300 nan 0.000 0.582 176 V N -0.712 119.215 119.914 0.023 0.000 2.535 176 V HA -0.103 4.017 4.120 -0.001 0.000 0.246 176 V C 2.591 178.719 176.094 0.058 0.000 1.045 176 V CA 1.821 64.136 62.300 0.025 0.000 1.058 176 V CB -1.056 30.713 31.823 -0.089 0.000 0.689 176 V HN 0.405 nan 8.190 nan 0.000 0.461 177 G N -0.764 108.028 108.800 -0.014 0.000 2.448 177 G HA2 -0.296 3.663 3.960 -0.001 0.000 0.219 177 G HA3 -0.296 3.663 3.960 -0.001 0.000 0.219 177 G C 1.541 176.471 174.900 0.051 0.000 1.127 177 G CA 0.836 45.956 45.100 0.034 0.000 0.766 177 G HN 0.497 nan 8.290 nan 0.000 0.552 178 F N 2.329 122.204 119.950 -0.126 0.000 2.075 178 F HA 0.016 4.543 4.527 -0.000 0.000 0.297 178 F C 2.792 178.588 175.800 -0.007 0.000 1.113 178 F CA 1.645 59.575 58.000 -0.116 0.000 1.218 178 F CB -0.232 38.679 39.000 -0.148 0.000 0.984 178 F HN 0.218 nan 8.300 nan 0.000 0.472 179 A N 0.281 123.287 122.820 0.309 0.000 1.883 179 A HA -0.242 4.077 4.320 -0.001 0.000 0.217 179 A C 1.950 179.565 177.584 0.053 0.000 1.186 179 A CA 2.133 54.295 52.037 0.207 0.000 0.624 179 A CB -1.157 18.024 19.000 0.302 0.000 0.822 179 A HN 0.505 nan 8.150 nan 0.000 0.444 180 D N -0.385 120.086 120.400 0.119 0.000 2.123 180 D HA -0.147 4.493 4.640 -0.001 0.000 0.196 180 D C 1.901 178.179 176.300 -0.037 0.000 0.992 180 D CA 1.493 55.558 54.000 0.107 0.000 0.833 180 D CB -0.414 40.467 40.800 0.135 0.000 0.954 180 D HN 0.670 nan 8.370 nan 0.000 0.455 181 E N 0.119 120.259 120.200 -0.101 0.000 2.051 181 E HA -0.118 4.231 4.350 -0.001 0.000 0.192 181 E C 2.304 178.784 176.600 -0.200 0.000 0.991 181 E CA 0.580 56.883 56.400 -0.162 0.000 0.799 181 E CB 0.106 29.661 29.700 -0.242 0.000 0.748 181 E HN 0.044 nan 8.360 nan 0.000 0.449 182 V N 1.198 120.942 119.914 -0.285 0.000 2.252 182 V HA -0.293 3.827 4.120 -0.001 0.000 0.249 182 V C 2.217 178.244 176.094 -0.111 0.000 1.056 182 V CA 1.574 63.753 62.300 -0.201 0.000 1.022 182 V CB -0.385 31.322 31.823 -0.193 0.000 0.641 182 V HN 0.228 nan 8.190 nan 0.000 0.445 183 I N 0.844 121.290 120.570 -0.206 0.000 2.163 183 I HA -0.222 3.948 4.170 -0.001 0.000 0.243 183 I C 2.212 178.236 176.117 -0.153 0.000 1.085 183 I CA 1.590 62.730 61.300 -0.266 0.000 1.347 183 I CB -0.823 36.844 38.000 -0.555 0.000 1.044 183 I HN 0.355 nan 8.210 nan 0.000 0.408 184 N N 0.081 118.714 118.700 -0.112 0.000 2.244 184 N HA -0.167 4.572 4.740 -0.001 0.000 0.183 184 N C 1.797 177.267 175.510 -0.066 0.000 1.016 184 N CA 0.979 53.987 53.050 -0.070 0.000 0.866 184 N CB -0.305 38.153 38.487 -0.047 0.000 0.980 184 N HN 0.553 nan 8.380 nan 0.000 0.430 185 Q N 0.614 120.376 119.800 -0.063 0.000 2.245 185 Q HA -0.001 4.339 4.340 -0.001 0.000 0.201 185 Q C 1.510 177.476 176.000 -0.056 0.000 0.955 185 Q CA 0.669 56.451 55.803 -0.035 0.000 0.870 185 Q CB 0.056 28.790 28.738 -0.007 0.000 0.945 185 Q HN 0.491 nan 8.270 nan 0.000 0.461 186 E N 0.043 120.190 120.200 -0.090 0.000 2.110 186 E HA -0.155 4.195 4.350 -0.001 0.000 0.193 186 E C 2.027 178.517 176.600 -0.183 0.000 0.988 186 E CA 1.145 57.407 56.400 -0.231 0.000 0.804 186 E CB 0.096 29.647 29.700 -0.249 0.000 0.745 186 E HN 0.117 nan 8.360 nan 0.000 0.458 187 V N 2.192 122.033 119.914 -0.121 0.000 2.358 187 V HA -0.261 3.859 4.120 -0.001 0.000 0.246 187 V C 2.384 178.432 176.094 -0.078 0.000 1.047 187 V CA 2.248 64.493 62.300 -0.092 0.000 1.035 187 V CB -0.593 31.191 31.823 -0.066 0.000 0.658 187 V HN 0.406 nan 8.190 nan 0.000 0.452 188 E N -0.066 120.094 120.200 -0.067 0.000 2.274 188 E HA -0.125 4.225 4.350 -0.001 0.000 0.194 188 E C 2.051 178.619 176.600 -0.054 0.000 0.996 188 E CA 1.029 57.400 56.400 -0.049 0.000 0.840 188 E CB -0.216 29.464 29.700 -0.034 0.000 0.772 188 E HN 0.544 nan 8.360 nan 0.000 0.491 189 L N 0.146 121.318 121.223 -0.084 0.000 2.307 189 L HA 0.189 4.529 4.340 -0.001 0.000 0.211 189 L C 1.492 178.294 176.870 -0.113 0.000 1.099 189 L CA 0.609 55.393 54.840 -0.093 0.000 0.816 189 L CB -0.018 41.951 42.059 -0.150 0.000 0.952 189 L HN 0.495 nan 8.230 nan 0.000 0.455 190 G N 1.348 110.068 108.800 -0.133 0.000 2.137 190 G HA2 -0.260 3.700 3.960 -0.001 0.000 0.237 190 G HA3 -0.260 3.700 3.960 -0.001 0.000 0.237 190 G C 0.135 174.938 174.900 -0.162 0.000 1.002 190 G CA 0.524 45.552 45.100 -0.119 0.000 0.702 190 G HN 0.450 nan 8.290 nan 0.000 0.515 191 I N -4.523 115.887 120.570 -0.267 0.000 3.264 191 I HA 0.921 5.091 4.170 -0.001 0.000 0.315 191 I C -0.821 175.014 176.117 -0.470 0.000 1.154 191 I CA -1.692 59.403 61.300 -0.341 0.000 0.962 191 I CB 2.335 40.080 38.000 -0.424 0.000 1.265 191 I HN -0.071 nan 8.210 nan 0.000 0.463 192 K N 2.291 122.428 120.400 -0.438 0.000 2.324 192 K HA 0.495 4.815 4.320 -0.001 0.000 0.253 192 K C -1.958 174.382 176.600 -0.434 0.000 0.932 192 K CA -0.571 55.479 56.287 -0.394 0.000 0.799 192 K CB 1.588 33.983 32.500 -0.174 0.000 1.154 192 K HN 0.660 nan 8.250 nan 0.000 0.425 193 F N 3.377 123.277 119.950 -0.083 0.000 2.424 193 F HA 0.159 4.686 4.527 -0.001 0.000 0.356 193 F C 1.561 177.367 175.800 0.010 0.000 1.110 193 F CA -0.408 57.561 58.000 -0.051 0.000 1.161 193 F CB 1.105 40.073 39.000 -0.054 0.000 1.115 193 F HN 0.528 nan 8.300 nan 0.000 0.507 194 D N 2.031 122.559 120.400 0.213 0.000 2.194 194 D HA -0.014 4.626 4.640 -0.001 0.000 0.204 194 D C 0.594 177.037 176.300 0.237 0.000 0.964 194 D CA 1.309 55.422 54.000 0.188 0.000 0.846 194 D CB 0.378 41.285 40.800 0.179 0.000 0.962 194 D HN 0.317 nan 8.370 nan 0.000 0.490 195 K N 0.126 120.679 120.400 0.255 0.000 2.536 195 K HA 0.522 4.842 4.320 -0.001 0.000 0.269 195 K C -0.736 175.981 176.600 0.195 0.000 0.965 195 K CA -0.599 55.853 56.287 0.275 0.000 0.860 195 K CB 2.708 35.482 32.500 0.457 0.000 1.423 195 K HN -0.129 nan 8.250 nan 0.000 0.438 196 I N 1.388 122.066 120.570 0.180 0.000 2.436 196 I HA 0.337 4.506 4.170 -0.001 0.000 0.289 196 I C -0.679 175.511 176.117 0.122 0.000 1.010 196 I CA -1.193 60.173 61.300 0.111 0.000 1.098 196 I CB 2.150 40.219 38.000 0.116 0.000 1.266 196 I HN 0.041 nan 8.210 nan 0.000 0.434 197 V N 7.047 127.019 119.914 0.096 0.000 2.448 197 V HA 0.581 4.700 4.120 -0.001 0.000 0.295 197 V C -0.440 175.632 176.094 -0.036 0.000 1.025 197 V CA -0.644 61.719 62.300 0.105 0.000 0.859 197 V CB 2.186 34.138 31.823 0.214 0.000 0.988 197 V HN 0.494 nan 8.190 nan 0.000 0.431 198 V N 5.369 125.247 119.914 -0.060 0.000 3.012 198 V HA 0.556 4.676 4.120 -0.001 0.000 0.307 198 V C -0.319 175.717 176.094 -0.096 0.000 1.166 198 V CA -0.591 61.600 62.300 -0.181 0.000 0.974 198 V CB 2.106 33.774 31.823 -0.259 0.000 1.040 198 V HN 1.091 nan 8.190 nan 0.000 0.428 199 C N 5.841 125.076 119.300 -0.109 0.000 2.657 199 C HA 0.765 5.225 4.460 -0.001 0.000 0.404 199 C C 0.293 175.275 174.990 -0.013 0.000 1.291 199 C CA 0.023 59.041 59.018 -0.001 0.000 2.218 199 C CB -0.192 27.583 27.740 0.058 0.000 2.687 199 C HN 1.186 nan 8.230 nan 0.000 0.634 200 C N 5.833 125.177 119.300 0.072 0.000 2.551 200 C HA 0.721 5.181 4.460 -0.001 0.000 0.332 200 C C 0.299 175.375 174.990 0.142 0.000 1.139 200 C CA -0.308 58.748 59.018 0.063 0.000 1.328 200 C CB 0.516 28.302 27.740 0.076 0.000 1.903 200 C HN 0.910 nan 8.230 nan 0.000 0.459 201 V N 3.423 123.421 119.914 0.141 0.000 3.889 201 V HA 0.144 4.264 4.120 -0.001 0.000 0.184 201 V C 2.204 178.355 176.094 0.094 0.000 1.311 201 V CA 1.242 63.656 62.300 0.191 0.000 1.277 201 V CB -0.170 31.872 31.823 0.365 0.000 1.364 201 V HN 0.843 nan 8.190 nan 0.000 0.567 202 T N -1.816 112.775 114.554 0.063 0.000 3.081 202 T HA 0.330 4.679 4.350 -0.001 0.000 0.255 202 T C 1.520 176.197 174.700 -0.038 0.000 1.113 202 T CA 1.744 63.838 62.100 -0.010 0.000 1.082 202 T CB 0.762 69.631 68.868 0.002 0.000 0.939 202 T HN 1.286 nan 8.240 nan 0.000 0.506 203 G N 1.261 110.029 108.800 -0.052 0.000 2.349 203 G HA2 -0.375 3.585 3.960 -0.001 0.000 0.213 203 G HA3 -0.375 3.585 3.960 -0.001 0.000 0.213 203 G C 1.425 176.224 174.900 -0.168 0.000 1.044 203 G CA 0.745 45.783 45.100 -0.102 0.000 0.633 203 G HN 1.161 nan 8.290 nan 0.000 0.506 204 S N 0.323 115.940 115.700 -0.138 0.000 2.400 204 S HA -0.083 4.386 4.470 -0.001 0.000 0.232 204 S C 2.110 176.577 174.600 -0.223 0.000 1.025 204 S CA 2.599 60.715 58.200 -0.140 0.000 0.993 204 S CB -0.733 62.431 63.200 -0.061 0.000 0.808 204 S HN 0.697 nan 8.310 nan 0.000 0.478 205 T N 2.230 116.557 114.554 -0.379 0.000 2.614 205 T HA -0.076 4.273 4.350 -0.001 0.000 0.263 205 T C 2.051 176.377 174.700 -0.622 0.000 1.055 205 T CA 2.034 63.650 62.100 -0.806 0.000 1.162 205 T CB -1.151 67.132 68.868 -0.974 0.000 0.863 205 T HN 0.572 nan 8.240 nan 0.000 0.414 206 T N 2.139 116.409 114.554 -0.473 0.000 2.684 206 T HA -0.069 4.281 4.350 -0.001 0.000 0.267 206 T C 2.365 176.804 174.700 -0.435 0.000 1.036 206 T CA 1.274 63.122 62.100 -0.420 0.000 1.148 206 T CB -0.661 67.974 68.868 -0.389 0.000 0.863 206 T HN 0.416 nan 8.240 nan 0.000 0.436 207 A N 1.460 124.024 122.820 -0.427 0.000 1.883 207 A HA 0.043 4.363 4.320 -0.001 0.000 0.217 207 A C 2.656 180.049 177.584 -0.320 0.000 1.186 207 A CA 2.029 53.803 52.037 -0.439 0.000 0.624 207 A CB -1.467 17.333 19.000 -0.333 0.000 0.822 207 A HN 0.522 nan 8.150 nan 0.000 0.444 208 G N -0.024 108.660 108.800 -0.193 0.000 2.440 208 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 208 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 208 G C 1.513 176.400 174.900 -0.023 0.000 1.154 208 G CA 1.189 46.251 45.100 -0.063 0.000 0.767 208 G HN 0.510 nan 8.290 nan 0.000 0.552 209 I N 0.210 120.746 120.570 -0.056 0.000 2.315 209 I HA -0.086 4.084 4.170 -0.001 0.000 0.248 209 I C 2.703 178.809 176.117 -0.019 0.000 1.117 209 I CA 0.437 61.743 61.300 0.012 0.000 1.404 209 I CB -0.235 37.715 38.000 -0.084 0.000 1.071 209 I HN 0.136 nan 8.210 nan 0.000 0.419 210 L N 0.739 121.854 121.223 -0.179 0.000 1.976 210 L HA -0.217 4.123 4.340 -0.001 0.000 0.209 210 L C 2.937 179.777 176.870 -0.050 0.000 1.071 210 L CA 1.600 56.314 54.840 -0.210 0.000 0.746 210 L CB -0.745 40.930 42.059 -0.639 0.000 0.890 210 L HN 0.238 nan 8.230 nan 0.000 0.432 211 A N 0.168 122.895 122.820 -0.154 0.000 1.908 211 A HA -0.167 4.153 4.320 -0.001 0.000 0.218 211 A C 2.362 180.014 177.584 0.114 0.000 1.181 211 A CA 1.895 53.975 52.037 0.072 0.000 0.627 211 A CB -1.323 17.665 19.000 -0.020 0.000 0.818 211 A HN 0.492 nan 8.150 nan 0.000 0.445 212 G N -1.068 107.787 108.800 0.092 0.000 2.418 212 G HA2 -0.177 3.783 3.960 -0.001 0.000 0.217 212 G HA3 -0.177 3.783 3.960 -0.001 0.000 0.217 212 G C 1.436 176.492 174.900 0.261 0.000 1.158 212 G CA 1.198 46.392 45.100 0.156 0.000 0.771 212 G HN 0.357 nan 8.290 nan 0.000 0.545 213 M N 1.178 120.932 119.600 0.257 0.000 2.394 213 M HA 0.164 4.643 4.480 -0.001 0.000 0.264 213 M C 2.840 179.300 176.300 0.267 0.000 1.073 213 M CA 0.737 56.230 55.300 0.322 0.000 1.111 213 M CB -0.921 31.810 32.600 0.219 0.000 1.401 213 M HN 0.315 nan 8.290 nan 0.000 0.448 214 A N 0.189 123.112 122.820 0.172 0.000 2.015 214 A HA -0.161 4.159 4.320 -0.001 0.000 0.219 214 A C 2.030 179.618 177.584 0.008 0.000 1.163 214 A CA 1.029 53.109 52.037 0.072 0.000 0.646 214 A CB -0.553 18.495 19.000 0.079 0.000 0.806 214 A HN 0.614 nan 8.150 nan 0.000 0.448 215 Q N -1.739 118.008 119.800 -0.087 0.000 2.364 215 Q HA -0.148 4.192 4.340 -0.001 0.000 0.209 215 Q C 0.409 176.119 176.000 -0.484 0.000 0.977 215 Q CA 1.351 56.945 55.803 -0.348 0.000 0.885 215 Q CB -0.244 28.121 28.738 -0.621 0.000 0.941 215 Q HN 0.932 nan 8.270 nan 0.000 0.464 216 Y N -1.502 118.828 120.300 0.050 0.000 2.557 216 Y HA 0.362 4.911 4.550 -0.001 0.000 0.247 216 Y C 1.279 177.206 175.900 0.045 0.000 1.164 216 Y CA -0.104 58.023 58.100 0.045 0.000 1.218 216 Y CB 0.943 39.432 38.460 0.048 0.000 1.210 216 Y HN 0.088 nan 8.280 nan 0.000 0.529 217 G N 1.434 110.317 108.800 0.138 0.000 2.179 217 G HA2 -0.353 3.607 3.960 -0.001 0.000 0.257 217 G HA3 -0.353 3.607 3.960 -0.001 0.000 0.257 217 G C 0.807 175.778 174.900 0.118 0.000 1.010 217 G CA 0.303 45.466 45.100 0.105 0.000 0.736 217 G HN 0.486 nan 8.290 nan 0.000 0.513 218 R N 0.009 120.602 120.500 0.155 0.000 2.586 218 R HA 0.143 4.483 4.340 -0.001 0.000 0.336 218 R C 2.340 178.725 176.300 0.140 0.000 1.060 218 R CA 0.324 56.511 56.100 0.146 0.000 1.079 218 R CB 0.146 30.540 30.300 0.157 0.000 1.317 218 R HN 0.569 nan 8.270 nan 0.000 0.568 219 Q N 0.461 120.328 119.800 0.111 0.000 2.234 219 Q HA -0.196 4.143 4.340 -0.001 0.000 0.206 219 Q C 0.073 176.163 176.000 0.149 0.000 0.980 219 Q CA 1.592 57.474 55.803 0.131 0.000 0.869 219 Q CB -0.012 28.801 28.738 0.125 0.000 0.912 219 Q HN 0.171 nan 8.270 nan 0.000 0.436 220 D N 1.415 121.898 120.400 0.138 0.000 2.348 220 D HA -0.069 4.570 4.640 -0.001 0.000 0.216 220 D C 0.743 177.146 176.300 0.173 0.000 0.970 220 D CA 0.727 54.822 54.000 0.158 0.000 0.889 220 D CB -0.128 40.754 40.800 0.137 0.000 0.912 220 D HN 0.302 nan 8.370 nan 0.000 0.524 221 D N -0.217 120.283 120.400 0.167 0.000 2.310 221 D HA -0.049 4.590 4.640 -0.001 0.000 0.212 221 D C 0.301 176.719 176.300 0.197 0.000 0.965 221 D CA 0.281 54.392 54.000 0.186 0.000 0.879 221 D CB 0.239 41.142 40.800 0.172 0.000 0.921 221 D HN 0.051 nan 8.370 nan 0.000 0.510 222 V N 2.043 122.062 119.914 0.175 0.000 2.470 222 V HA 0.119 4.239 4.120 -0.001 0.000 0.276 222 V C 0.512 176.718 176.094 0.187 0.000 1.040 222 V CA -0.088 62.305 62.300 0.154 0.000 1.008 222 V CB 0.927 32.807 31.823 0.094 0.000 0.990 222 V HN -0.021 nan 8.190 nan 0.000 0.477 223 I N 4.914 125.589 120.570 0.174 0.000 2.390 223 I HA 0.590 4.760 4.170 -0.001 0.000 0.283 223 I C 0.368 176.568 176.117 0.138 0.000 1.016 223 I CA -0.316 61.086 61.300 0.171 0.000 1.151 223 I CB 1.487 39.588 38.000 0.168 0.000 1.293 223 I HN 0.654 nan 8.210 nan 0.000 0.458 224 A N 7.851 130.778 122.820 0.179 0.000 2.301 224 A HA 0.773 5.092 4.320 -0.001 0.000 0.312 224 A C -0.481 177.193 177.584 0.150 0.000 1.182 224 A CA -0.461 51.672 52.037 0.160 0.000 0.826 224 A CB 0.763 19.928 19.000 0.275 0.000 1.134 224 A HN 0.542 nan 8.150 nan 0.000 0.501 225 I N 2.446 123.092 120.570 0.125 0.000 2.355 225 I HA 0.194 4.363 4.170 -0.001 0.000 0.288 225 I C -0.069 176.141 176.117 0.156 0.000 0.999 225 I CA -0.454 60.937 61.300 0.153 0.000 1.163 225 I CB 0.942 39.021 38.000 0.132 0.000 1.316 225 I HN 0.790 nan 8.210 nan 0.000 0.454 226 D N 5.048 125.548 120.400 0.167 0.000 2.399 226 D HA 0.417 5.056 4.640 -0.001 0.000 0.241 226 D C 0.482 176.885 176.300 0.171 0.000 1.133 226 D CA 0.169 54.265 54.000 0.161 0.000 0.890 226 D CB 1.293 42.175 40.800 0.137 0.000 1.201 226 D HN 0.685 nan 8.370 nan 0.000 0.432 227 A N 1.734 124.658 122.820 0.174 0.000 2.704 227 A HA 0.143 4.463 4.320 -0.001 0.000 0.260 227 A C 1.279 178.982 177.584 0.198 0.000 1.144 227 A CA 0.359 52.477 52.037 0.136 0.000 0.985 227 A CB -0.292 18.765 19.000 0.096 0.000 1.256 227 A HN 0.456 nan 8.150 nan 0.000 0.598 228 S N -1.914 113.931 115.700 0.242 0.000 2.486 228 S HA 0.149 4.619 4.470 -0.001 0.000 0.220 228 S C 0.705 175.483 174.600 0.297 0.000 1.011 228 S CA 0.732 59.096 58.200 0.274 0.000 0.921 228 S CB -0.504 62.865 63.200 0.283 0.000 0.785 228 S HN 1.268 nan 8.310 nan 0.000 0.517 229 F N 2.444 122.439 119.950 0.075 0.000 3.057 229 F HA -0.221 4.306 4.527 -0.000 0.000 0.287 229 F C 0.282 176.126 175.800 0.074 0.000 0.834 229 F CA 1.025 59.059 58.000 0.055 0.000 1.147 229 F CB -1.865 37.148 39.000 0.021 0.000 1.245 229 F HN 0.512 nan 8.300 nan 0.000 0.509 230 T N -3.673 110.901 114.554 0.034 0.000 3.823 230 T HA 0.397 4.747 4.350 -0.001 0.000 0.261 230 T C 1.173 175.853 174.700 -0.034 0.000 0.983 230 T CA 0.247 62.324 62.100 -0.039 0.000 1.151 230 T CB 0.315 69.216 68.868 0.055 0.000 1.062 230 T HN 0.104 nan 8.240 nan 0.000 0.542 231 S N 1.921 117.590 115.700 -0.052 0.000 2.412 231 S HA -0.275 4.194 4.470 -0.001 0.000 0.246 231 S C 1.980 176.553 174.600 -0.046 0.000 1.073 231 S CA 2.263 60.440 58.200 -0.037 0.000 1.186 231 S CB -0.383 62.778 63.200 -0.064 0.000 1.084 231 S HN 0.706 nan 8.310 nan 0.000 0.434 232 E N 1.060 121.219 120.200 -0.068 0.000 2.063 232 E HA -0.259 4.091 4.350 -0.001 0.000 0.221 232 E C 2.138 178.714 176.600 -0.040 0.000 1.052 232 E CA 2.097 58.461 56.400 -0.059 0.000 0.891 232 E CB -0.372 29.288 29.700 -0.066 0.000 0.792 232 E HN 0.745 nan 8.360 nan 0.000 0.482 233 K N -0.623 119.749 120.400 -0.047 0.000 2.063 233 K HA -0.133 4.187 4.320 -0.001 0.000 0.208 233 K C 2.173 178.758 176.600 -0.024 0.000 1.048 233 K CA 1.978 58.237 56.287 -0.047 0.000 0.928 233 K CB -0.687 31.765 32.500 -0.080 0.000 0.713 233 K HN 0.008 nan 8.250 nan 0.000 0.442 234 T N 1.259 115.808 114.554 -0.007 0.000 2.684 234 T HA -0.176 4.174 4.350 -0.001 0.000 0.267 234 T C 1.803 176.560 174.700 0.095 0.000 1.036 234 T CA 1.912 64.033 62.100 0.035 0.000 1.148 234 T CB -0.168 68.741 68.868 0.067 0.000 0.863 234 T HN 0.429 nan 8.240 nan 0.000 0.436 235 K N 0.838 121.286 120.400 0.080 0.000 2.097 235 K HA -0.178 4.142 4.320 -0.001 0.000 0.205 235 K C 2.350 179.047 176.600 0.162 0.000 1.050 235 K CA 1.679 58.046 56.287 0.134 0.000 0.938 235 K CB -0.006 32.443 32.500 -0.086 0.000 0.718 235 K HN 0.438 nan 8.250 nan 0.000 0.442 236 E N 0.521 120.762 120.200 0.069 0.000 2.072 236 E HA -0.257 4.093 4.350 -0.001 0.000 0.190 236 E C 2.012 178.642 176.600 0.050 0.000 0.982 236 E CA 1.491 57.925 56.400 0.056 0.000 0.803 236 E CB -0.299 29.411 29.700 0.016 0.000 0.755 236 E HN 0.421 nan 8.360 nan 0.000 0.453 237 Q N 0.021 119.837 119.800 0.027 0.000 2.079 237 Q HA -0.114 4.226 4.340 -0.001 0.000 0.200 237 Q C 1.865 177.862 176.000 -0.005 0.000 0.974 237 Q CA 2.291 58.092 55.803 -0.002 0.000 0.840 237 Q CB -0.266 28.453 28.738 -0.031 0.000 0.898 237 Q HN 0.393 nan 8.270 nan 0.000 0.430 238 T N 1.055 115.623 114.554 0.024 0.000 2.746 238 T HA -0.124 4.225 4.350 -0.001 0.000 0.267 238 T C 1.583 176.223 174.700 -0.099 0.000 1.039 238 T CA 0.955 63.017 62.100 -0.064 0.000 1.142 238 T CB -0.190 68.646 68.868 -0.054 0.000 0.866 238 T HN 0.133 nan 8.240 nan 0.000 0.444 239 L N 1.284 122.546 121.223 0.065 0.000 2.012 239 L HA -0.012 4.328 4.340 -0.001 0.000 0.210 239 L C 2.565 179.454 176.870 0.032 0.000 1.073 239 L CA 1.640 56.530 54.840 0.084 0.000 0.748 239 L CB -0.929 41.248 42.059 0.196 0.000 0.891 239 L HN 0.188 nan 8.230 nan 0.000 0.431 240 R N -0.420 120.098 120.500 0.030 0.000 2.091 240 R HA -0.164 4.176 4.340 -0.001 0.000 0.238 240 R C 2.302 178.599 176.300 -0.005 0.000 1.136 240 R CA 1.726 57.839 56.100 0.023 0.000 0.959 240 R CB -0.305 30.004 30.300 0.014 0.000 0.856 240 R HN 0.356 nan 8.270 nan 0.000 0.437 241 I N 0.579 121.121 120.570 -0.047 0.000 2.439 241 I HA -0.137 4.033 4.170 -0.001 0.000 0.251 241 I C 2.470 178.520 176.117 -0.112 0.000 1.139 241 I CA 0.888 62.148 61.300 -0.067 0.000 1.438 241 I CB -0.246 37.701 38.000 -0.088 0.000 1.085 241 I HN 0.322 nan 8.210 nan 0.000 0.427 242 A N 1.107 123.805 122.820 -0.202 0.000 1.873 242 A HA -0.192 4.128 4.320 -0.001 0.000 0.215 242 A C 2.105 179.631 177.584 -0.097 0.000 1.186 242 A CA 1.707 53.516 52.037 -0.380 0.000 0.616 242 A CB -0.591 17.901 19.000 -0.847 0.000 0.823 242 A HN 0.385 nan 8.150 nan 0.000 0.442 243 N N 0.551 119.299 118.700 0.079 0.000 2.142 243 N HA -0.122 4.618 4.740 -0.001 0.000 0.186 243 N C 1.403 176.987 175.510 0.124 0.000 1.023 243 N CA 1.312 54.488 53.050 0.210 0.000 0.852 243 N CB -0.512 38.090 38.487 0.192 0.000 0.998 243 N HN 0.476 nan 8.380 nan 0.000 0.424 244 N N 0.545 119.285 118.700 0.067 0.000 2.120 244 N HA -0.070 4.670 4.740 -0.001 0.000 0.188 244 N C 1.579 177.120 175.510 0.052 0.000 1.024 244 N CA 1.178 54.264 53.050 0.059 0.000 0.852 244 N CB -0.582 37.929 38.487 0.040 0.000 1.003 244 N HN 0.228 nan 8.380 nan 0.000 0.424 245 T N 1.337 115.900 114.554 0.015 0.000 2.821 245 T HA -0.006 4.343 4.350 -0.001 0.000 0.267 245 T C 2.036 176.746 174.700 0.017 0.000 1.046 245 T CA 1.111 63.197 62.100 -0.022 0.000 1.139 245 T CB -0.252 68.570 68.868 -0.077 0.000 0.871 245 T HN 0.314 nan 8.240 nan 0.000 0.454 246 A N 2.158 125.031 122.820 0.089 0.000 1.873 246 A HA -0.205 4.115 4.320 -0.001 0.000 0.218 246 A C 2.255 179.908 177.584 0.115 0.000 1.193 246 A CA 1.816 53.948 52.037 0.159 0.000 0.629 246 A CB -0.516 18.672 19.000 0.313 0.000 0.826 246 A HN 0.468 nan 8.150 nan 0.000 0.447 247 K N -0.444 120.022 120.400 0.111 0.000 2.009 247 K HA -0.112 4.208 4.320 -0.001 0.000 0.210 247 K C 1.900 178.572 176.600 0.120 0.000 1.049 247 K CA 1.585 57.934 56.287 0.103 0.000 0.929 247 K CB -0.533 32.026 32.500 0.097 0.000 0.714 247 K HN 0.473 nan 8.250 nan 0.000 0.440 248 L N 1.065 122.365 121.223 0.129 0.000 2.137 248 L HA -0.196 4.144 4.340 -0.001 0.000 0.213 248 L C 2.303 179.349 176.870 0.294 0.000 1.085 248 L CA 1.215 56.189 54.840 0.223 0.000 0.760 248 L CB -0.568 41.540 42.059 0.082 0.000 0.893 248 L HN 0.361 nan 8.230 nan 0.000 0.434 249 I N -4.339 116.317 120.570 0.144 0.000 3.956 249 I HA 0.381 4.551 4.170 -0.001 0.000 0.333 249 I C 1.258 177.440 176.117 0.107 0.000 1.302 249 I CA 0.568 61.962 61.300 0.155 0.000 1.122 249 I CB 0.236 38.260 38.000 0.041 0.000 1.013 249 I HN 0.201 nan 8.210 nan 0.000 0.405 250 G N 1.515 110.372 108.800 0.095 0.000 2.157 250 G HA2 -0.205 3.754 3.960 -0.001 0.000 0.239 250 G HA3 -0.205 3.754 3.960 -0.001 0.000 0.239 250 G C 0.115 175.042 174.900 0.045 0.000 0.982 250 G CA 0.059 45.197 45.100 0.062 0.000 0.650 250 G HN 0.273 nan 8.290 nan 0.000 0.527 251 V N 0.750 120.698 119.914 0.057 0.000 2.583 251 V HA 0.320 4.439 4.120 -0.001 0.000 0.287 251 V C 1.335 177.468 176.094 0.065 0.000 1.051 251 V CA 0.659 62.992 62.300 0.056 0.000 1.010 251 V CB 1.482 33.357 31.823 0.086 0.000 0.988 251 V HN 0.471 nan 8.190 nan 0.000 0.478 252 E N 1.659 121.884 120.200 0.043 0.000 2.400 252 E HA 0.017 4.366 4.350 -0.001 0.000 0.195 252 E C 0.758 177.355 176.600 -0.004 0.000 1.012 252 E CA -0.148 56.265 56.400 0.022 0.000 0.875 252 E CB 0.177 29.878 29.700 0.002 0.000 0.859 252 E HN 0.721 nan 8.360 nan 0.000 0.498 253 H N 2.301 121.298 119.070 -0.122 0.000 3.064 253 H HA -0.016 4.539 4.556 -0.001 0.000 0.329 253 H C -0.347 174.784 175.328 -0.328 0.000 1.020 253 H CA 0.963 56.854 56.048 -0.262 0.000 1.402 253 H CB 0.506 30.024 29.762 -0.406 0.000 1.379 253 H HN 0.064 nan 8.280 nan 0.000 0.594 254 E N 5.313 125.220 120.200 -0.488 0.000 2.133 254 E HA 0.178 4.528 4.350 -0.001 0.000 0.274 254 E C -0.982 175.528 176.600 -0.151 0.000 0.930 254 E CA -0.757 55.529 56.400 -0.190 0.000 0.770 254 E CB 0.489 30.103 29.700 -0.143 0.000 1.104 254 E HN 0.346 nan 8.360 nan 0.000 0.403 255 F N 4.017 124.109 119.950 0.236 0.000 2.424 255 F HA 0.272 4.798 4.527 -0.001 0.000 0.356 255 F C 1.233 177.131 175.800 0.163 0.000 1.110 255 F CA -0.211 57.940 58.000 0.252 0.000 1.161 255 F CB 1.171 40.279 39.000 0.180 0.000 1.115 255 F HN 0.461 nan 8.300 nan 0.000 0.507 256 K N 0.633 121.211 120.400 0.298 0.000 2.412 256 K HA 0.164 4.484 4.320 -0.001 0.000 0.202 256 K C -0.443 176.278 176.600 0.201 0.000 1.102 256 K CA 0.044 56.446 56.287 0.191 0.000 1.027 256 K CB 0.600 33.162 32.500 0.103 0.000 0.931 256 K HN 0.543 nan 8.250 nan 0.000 0.557 257 D N -0.688 119.885 120.400 0.288 0.000 2.755 257 D HA 0.307 4.946 4.640 -0.001 0.000 0.277 257 D C -1.801 174.735 176.300 0.394 0.000 1.261 257 D CA -0.591 53.549 54.000 0.233 0.000 0.759 257 D CB 1.286 42.149 40.800 0.105 0.000 1.279 257 D HN -0.100 nan 8.370 nan 0.000 0.420 258 F N -1.935 118.085 119.950 0.116 0.000 2.770 258 F HA 0.537 5.063 4.527 -0.001 0.000 0.313 258 F C -0.970 174.878 175.800 0.081 0.000 1.154 258 F CA -0.890 57.177 58.000 0.111 0.000 0.923 258 F CB 0.975 40.029 39.000 0.090 0.000 1.301 258 F HN 0.062 nan 8.300 nan 0.000 0.449 259 T N 3.345 118.033 114.554 0.224 0.000 2.769 259 T HA 0.442 4.792 4.350 -0.001 0.000 0.293 259 T C -0.800 173.940 174.700 0.067 0.000 0.931 259 T CA 0.160 62.320 62.100 0.099 0.000 1.139 259 T CB 0.457 69.432 68.868 0.177 0.000 0.881 259 T HN 0.655 nan 8.240 nan 0.000 0.532 260 L N 4.388 125.533 121.223 -0.131 0.000 2.442 260 L HA 0.373 4.713 4.340 -0.001 0.000 0.261 260 L C -0.676 176.179 176.870 -0.025 0.000 1.000 260 L CA -0.588 54.203 54.840 -0.081 0.000 0.882 260 L CB 1.181 43.052 42.059 -0.314 0.000 1.207 260 L HN 0.461 nan 8.230 nan 0.000 0.443 261 D N 2.017 122.448 120.400 0.051 0.000 2.371 261 D HA 0.113 4.753 4.640 -0.001 0.000 0.256 261 D C 0.794 177.146 176.300 0.085 0.000 1.193 261 D CA 0.429 54.469 54.000 0.068 0.000 0.881 261 D CB 1.557 42.445 40.800 0.146 0.000 1.143 261 D HN 0.670 nan 8.370 nan 0.000 0.473 262 T N 0.859 115.417 114.554 0.007 0.000 3.134 262 T HA 0.172 4.522 4.350 -0.001 0.000 0.260 262 T C 1.307 175.972 174.700 -0.058 0.000 1.027 262 T CA -0.281 61.826 62.100 0.012 0.000 0.913 262 T CB 0.053 68.912 68.868 -0.014 0.000 1.046 262 T HN 0.303 nan 8.240 nan 0.000 0.553 263 R N -0.077 120.249 120.500 -0.290 0.000 2.307 263 R HA 0.223 4.562 4.340 -0.001 0.000 0.199 263 R C 0.269 176.149 176.300 -0.700 0.000 1.000 263 R CA 0.793 56.526 56.100 -0.612 0.000 1.023 263 R CB -0.220 29.476 30.300 -1.007 0.000 0.908 263 R HN 0.498 nan 8.270 nan 0.000 0.473 264 F N -1.880 118.172 119.950 0.169 0.000 2.746 264 F HA 0.360 4.887 4.527 -0.000 0.000 0.320 264 F C 1.768 177.562 175.800 -0.010 0.000 1.097 264 F CA -0.333 57.729 58.000 0.104 0.000 1.195 264 F CB 0.346 39.362 39.000 0.027 0.000 1.056 264 F HN -0.100 nan 8.300 nan 0.000 0.562 265 A N 0.285 123.230 122.820 0.208 0.000 2.014 265 A HA -0.049 4.270 4.320 -0.001 0.000 0.218 265 A C 0.849 178.385 177.584 -0.080 0.000 1.163 265 A CA 0.205 52.321 52.037 0.131 0.000 0.652 265 A CB -1.216 17.966 19.000 0.304 0.000 0.808 265 A HN 0.476 nan 8.150 nan 0.000 0.449 266 Y N -0.841 119.400 120.300 -0.098 0.000 2.607 266 Y HA 0.289 4.838 4.550 -0.001 0.000 0.348 266 Y C -1.660 174.007 175.900 -0.387 0.000 1.261 266 Y CA -1.377 56.432 58.100 -0.486 0.000 1.480 266 Y CB 0.039 38.390 38.460 -0.181 0.000 1.358 266 Y HN 0.017 nan 8.280 nan 0.000 0.630 267 P HA 0.132 nan 4.420 nan 0.000 0.255 267 P C -0.349 176.312 177.300 -1.064 0.000 1.248 267 P CA 0.394 63.176 63.100 -0.529 0.000 0.807 267 P CB 0.158 31.753 31.700 -0.176 0.000 1.150 268 C N -1.192 117.588 119.300 -0.868 0.000 3.224 268 C HA 0.319 4.779 4.460 -0.001 0.000 0.348 268 C C -1.285 173.508 174.990 -0.328 0.000 1.242 268 C CA -1.081 57.602 59.018 -0.558 0.000 1.180 268 C CB -0.010 27.566 27.740 -0.274 0.000 1.458 268 C HN 0.257 nan 8.230 nan 0.000 0.485 269 Y N 3.065 123.162 120.300 -0.337 0.000 2.610 269 Y HA 0.430 4.980 4.550 -0.001 0.000 0.332 269 Y C 1.286 176.975 175.900 -0.351 0.000 1.201 269 Y CA 2.120 59.945 58.100 -0.459 0.000 1.465 269 Y CB 0.624 38.470 38.460 -1.024 0.000 1.283 269 Y HN 1.905 nan 8.280 nan 0.000 0.563 270 G N 3.182 111.238 108.800 -1.240 0.000 2.184 270 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.264 270 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.264 270 G C -0.611 174.067 174.900 -0.371 0.000 0.975 270 G CA 0.279 44.869 45.100 -0.850 0.000 0.642 270 G HN 0.856 nan 8.290 nan 0.000 0.536 271 V N 3.014 122.700 119.914 -0.380 0.000 2.378 271 V HA 0.542 4.662 4.120 -0.001 0.000 0.288 271 V C -1.689 174.175 176.094 -0.383 0.000 1.016 271 V CA -1.548 60.583 62.300 -0.282 0.000 0.840 271 V CB 2.140 33.834 31.823 -0.215 0.000 0.994 271 V HN 0.204 nan 8.190 nan 0.000 0.431 272 P HA 0.244 nan 4.420 nan 0.000 0.277 272 P C -0.912 176.171 177.300 -0.362 0.000 1.240 272 P CA -0.347 62.468 63.100 -0.474 0.000 0.798 272 P CB 1.080 32.405 31.700 -0.624 0.000 0.979 273 N N 0.803 119.275 118.700 -0.380 0.000 2.502 273 N HA 0.121 4.861 4.740 -0.001 0.000 0.280 273 N C 0.723 176.137 175.510 -0.160 0.000 1.223 273 N CA -0.604 52.257 53.050 -0.314 0.000 0.966 273 N CB 1.284 39.349 38.487 -0.703 0.000 1.203 273 N HN 0.389 nan 8.380 nan 0.000 0.565 274 E N 0.027 120.199 120.200 -0.047 0.000 2.130 274 E HA -0.166 4.183 4.350 -0.001 0.000 0.196 274 E C 1.829 178.416 176.600 -0.022 0.000 0.998 274 E CA 1.716 58.109 56.400 -0.012 0.000 0.806 274 E CB -0.506 29.214 29.700 0.033 0.000 0.738 274 E HN 0.803 nan 8.360 nan 0.000 0.459 275 G N -0.335 108.465 108.800 -0.001 0.000 2.418 275 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.217 275 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.217 275 G C 1.582 176.456 174.900 -0.044 0.000 1.158 275 G CA 1.305 46.417 45.100 0.020 0.000 0.771 275 G HN 0.256 nan 8.290 nan 0.000 0.545 276 T N 2.142 116.630 114.554 -0.110 0.000 2.635 276 T HA -0.147 4.203 4.350 -0.001 0.000 0.267 276 T C 2.339 176.971 174.700 -0.113 0.000 1.040 276 T CA 1.233 63.245 62.100 -0.146 0.000 1.156 276 T CB -0.172 68.556 68.868 -0.233 0.000 0.863 276 T HN 0.086 nan 8.240 nan 0.000 0.430 277 I N 1.848 122.335 120.570 -0.139 0.000 2.194 277 I HA -0.166 4.003 4.170 -0.001 0.000 0.246 277 I C 2.427 178.533 176.117 -0.019 0.000 1.093 277 I CA 1.514 62.737 61.300 -0.129 0.000 1.355 277 I CB -1.285 36.586 38.000 -0.216 0.000 1.046 277 I HN 0.456 nan 8.210 nan 0.000 0.413 278 E N 0.761 120.948 120.200 -0.023 0.000 2.150 278 E HA -0.115 4.234 4.350 -0.001 0.000 0.193 278 E C 2.332 178.932 176.600 -0.001 0.000 0.985 278 E CA 1.144 57.547 56.400 0.005 0.000 0.814 278 E CB -0.091 29.616 29.700 0.011 0.000 0.752 278 E HN 0.500 nan 8.360 nan 0.000 0.466 279 A N 1.461 124.262 122.820 -0.031 0.000 1.873 279 A HA -0.156 4.163 4.320 -0.001 0.000 0.215 279 A C 2.192 179.742 177.584 -0.057 0.000 1.186 279 A CA 0.990 52.987 52.037 -0.066 0.000 0.616 279 A CB -0.559 18.372 19.000 -0.116 0.000 0.823 279 A HN 0.114 nan 8.150 nan 0.000 0.442 280 I N -0.777 119.784 120.570 -0.015 0.000 2.179 280 I HA -0.275 3.895 4.170 -0.001 0.000 0.242 280 I C 2.754 178.888 176.117 0.030 0.000 1.088 280 I CA 1.210 62.520 61.300 0.017 0.000 1.357 280 I CB -0.346 37.740 38.000 0.143 0.000 1.051 280 I HN 0.259 nan 8.210 nan 0.000 0.409 281 R N 0.229 120.780 120.500 0.085 0.000 2.081 281 R HA -0.110 4.230 4.340 -0.001 0.000 0.235 281 R C 2.312 178.605 176.300 -0.011 0.000 1.131 281 R CA 1.869 58.007 56.100 0.064 0.000 0.960 281 R CB -1.006 29.352 30.300 0.096 0.000 0.856 281 R HN 0.373 nan 8.270 nan 0.000 0.436 282 T N 0.745 115.283 114.554 -0.028 0.000 2.708 282 T HA -0.188 4.161 4.350 -0.001 0.000 0.266 282 T C 2.051 176.682 174.700 -0.116 0.000 1.037 282 T CA 1.461 63.514 62.100 -0.077 0.000 1.146 282 T CB -0.532 68.319 68.868 -0.029 0.000 0.865 282 T HN 0.381 nan 8.240 nan 0.000 0.435 283 C N 1.678 120.916 119.300 -0.103 0.000 2.432 283 C HA 0.054 4.514 4.460 -0.001 0.000 0.277 283 C C 3.135 178.068 174.990 -0.096 0.000 1.249 283 C CA 0.852 59.798 59.018 -0.120 0.000 1.725 283 C CB -1.478 26.172 27.740 -0.149 0.000 2.028 283 C HN 0.598 nan 8.230 nan 0.000 0.477 284 A N 0.139 122.914 122.820 -0.076 0.000 1.877 284 A HA -0.207 4.113 4.320 -0.001 0.000 0.216 284 A C 2.009 179.552 177.584 -0.069 0.000 1.186 284 A CA 2.036 54.034 52.037 -0.065 0.000 0.620 284 A CB -0.799 18.163 19.000 -0.064 0.000 0.822 284 A HN 0.791 nan 8.150 nan 0.000 0.443 285 E N -0.772 119.381 120.200 -0.078 0.000 2.106 285 E HA -0.177 4.173 4.350 -0.001 0.000 0.192 285 E C 2.255 178.785 176.600 -0.117 0.000 0.984 285 E CA 1.176 57.523 56.400 -0.089 0.000 0.806 285 E CB -0.071 29.571 29.700 -0.097 0.000 0.750 285 E HN 0.547 nan 8.360 nan 0.000 0.458 286 Q N -0.022 119.686 119.800 -0.154 0.000 2.163 286 Q HA -0.021 4.319 4.340 -0.001 0.000 0.198 286 Q C 1.477 177.418 176.000 -0.099 0.000 0.954 286 Q CA 0.945 56.651 55.803 -0.161 0.000 0.851 286 Q CB 0.432 29.038 28.738 -0.220 0.000 0.928 286 Q HN 0.228 nan 8.270 nan 0.000 0.459 287 E N -1.307 118.843 120.200 -0.083 0.000 2.514 287 E HA 0.178 4.527 4.350 -0.001 0.000 0.215 287 E C 0.628 177.206 176.600 -0.037 0.000 0.946 287 E CA 0.513 56.880 56.400 -0.056 0.000 1.038 287 E CB 1.232 30.900 29.700 -0.053 0.000 1.069 287 E HN 0.380 nan 8.360 nan 0.000 0.503 288 G N 1.656 110.432 108.800 -0.041 0.000 2.143 288 G HA2 -0.268 3.692 3.960 -0.001 0.000 0.248 288 G HA3 -0.268 3.692 3.960 -0.001 0.000 0.248 288 G C 0.299 175.190 174.900 -0.015 0.000 0.991 288 G CA 0.537 45.620 45.100 -0.029 0.000 0.689 288 G HN 0.148 nan 8.290 nan 0.000 0.522 289 V N 1.539 121.447 119.914 -0.009 0.000 2.394 289 V HA 0.567 4.687 4.120 -0.001 0.000 0.282 289 V C 0.782 176.893 176.094 0.028 0.000 1.031 289 V CA -0.637 61.683 62.300 0.033 0.000 0.881 289 V CB 1.560 33.419 31.823 0.060 0.000 0.982 289 V HN 0.315 nan 8.190 nan 0.000 0.451 290 L N 5.660 126.921 121.223 0.063 0.000 2.292 290 L HA 0.647 4.986 4.340 -0.001 0.000 0.284 290 L C 0.462 177.395 176.870 0.105 0.000 1.065 290 L CA -0.122 54.735 54.840 0.029 0.000 0.806 290 L CB 1.575 43.621 42.059 -0.022 0.000 1.175 290 L HN 0.778 nan 8.230 nan 0.000 0.431 291 T N -2.045 112.494 114.554 -0.024 0.000 2.916 291 T HA 0.495 4.845 4.350 -0.001 0.000 0.292 291 T C -0.872 173.783 174.700 -0.074 0.000 1.055 291 T CA -1.045 61.010 62.100 -0.075 0.000 1.009 291 T CB 2.316 71.096 68.868 -0.147 0.000 1.118 291 T HN 0.598 nan 8.240 nan 0.000 0.497 292 D N 0.374 120.734 120.400 -0.066 0.000 2.268 292 D HA 0.335 4.975 4.640 -0.001 0.000 0.249 292 D C -2.275 173.906 176.300 -0.199 0.000 1.008 292 D CA -2.195 51.735 54.000 -0.116 0.000 0.939 292 D CB 1.745 42.505 40.800 -0.067 0.000 1.170 292 D HN 0.164 nan 8.370 nan 0.000 0.468 293 P HA -0.030 nan 4.420 nan 0.000 0.230 293 P C 1.289 178.234 177.300 -0.590 0.000 1.158 293 P CA 0.429 63.199 63.100 -0.551 0.000 0.769 293 P CB 0.392 31.512 31.700 -0.967 0.000 0.807 294 V N -2.794 116.788 119.914 -0.554 0.000 2.492 294 V HA -0.069 4.051 4.120 -0.001 0.000 0.241 294 V C 1.549 177.288 176.094 -0.593 0.000 1.041 294 V CA 1.626 63.541 62.300 -0.643 0.000 1.057 294 V CB -0.760 30.639 31.823 -0.706 0.000 0.711 294 V HN 0.032 nan 8.190 nan 0.000 0.468 295 Y N -0.458 119.760 120.300 -0.136 0.000 2.891 295 Y HA 0.235 4.785 4.550 -0.001 0.000 0.228 295 Y C 2.492 178.352 175.900 -0.065 0.000 1.000 295 Y CA -0.055 58.009 58.100 -0.060 0.000 1.491 295 Y CB -0.306 38.146 38.460 -0.012 0.000 1.394 295 Y HN -0.065 nan 8.280 nan 0.000 0.477 296 E N 0.687 120.964 120.200 0.128 0.000 2.204 296 E HA -0.113 4.237 4.350 -0.001 0.000 0.195 296 E C 2.259 178.858 176.600 -0.002 0.000 0.990 296 E CA 1.103 57.525 56.400 0.037 0.000 0.821 296 E CB -0.764 28.864 29.700 -0.119 0.000 0.750 296 E HN 0.617 nan 8.360 nan 0.000 0.477 297 G N 1.761 110.524 108.800 -0.062 0.000 2.418 297 G HA2 -0.278 3.682 3.960 -0.001 0.000 0.217 297 G HA3 -0.278 3.682 3.960 -0.001 0.000 0.217 297 G C 1.633 176.467 174.900 -0.109 0.000 1.158 297 G CA 0.730 45.768 45.100 -0.102 0.000 0.771 297 G HN 0.242 nan 8.290 nan 0.000 0.545 298 K N 0.806 121.150 120.400 -0.093 0.000 2.062 298 K HA -0.054 4.265 4.320 -0.001 0.000 0.205 298 K C 3.020 179.581 176.600 -0.065 0.000 1.051 298 K CA 1.430 57.671 56.287 -0.078 0.000 0.941 298 K CB -0.136 32.333 32.500 -0.051 0.000 0.719 298 K HN 0.458 nan 8.250 nan 0.000 0.440 299 S N 1.042 116.753 115.700 0.019 0.000 2.402 299 S HA -0.162 4.308 4.470 -0.001 0.000 0.229 299 S C 2.022 176.665 174.600 0.071 0.000 1.021 299 S CA 1.028 59.277 58.200 0.081 0.000 0.974 299 S CB -0.184 63.107 63.200 0.151 0.000 0.800 299 S HN 0.171 nan 8.310 nan 0.000 0.484 300 M N 1.942 121.537 119.600 -0.009 0.000 2.229 300 M HA 0.034 4.514 4.480 -0.001 0.000 0.264 300 M C 2.293 178.429 176.300 -0.274 0.000 1.063 300 M CA 1.639 56.771 55.300 -0.280 0.000 1.114 300 M CB -0.784 31.598 32.600 -0.363 0.000 1.387 300 M HN 0.514 nan 8.290 nan 0.000 0.420 301 Q N -0.661 118.972 119.800 -0.280 0.000 2.046 301 Q HA -0.098 4.242 4.340 -0.001 0.000 0.200 301 Q C 1.954 177.526 176.000 -0.714 0.000 0.975 301 Q CA 1.845 57.422 55.803 -0.378 0.000 0.836 301 Q CB -0.639 27.910 28.738 -0.316 0.000 0.896 301 Q HN 0.639 nan 8.270 nan 0.000 0.428 302 G N 1.745 109.999 108.800 -0.909 0.000 2.446 302 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.217 302 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.217 302 G C 1.439 176.094 174.900 -0.409 0.000 1.168 302 G CA 0.726 45.169 45.100 -1.095 0.000 0.771 302 G HN 0.393 nan 8.290 nan 0.000 0.551 303 L N 0.168 121.271 121.223 -0.199 0.000 2.012 303 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 303 L C 2.883 179.736 176.870 -0.027 0.000 1.073 303 L CA 1.399 56.219 54.840 -0.032 0.000 0.748 303 L CB -0.246 41.771 42.059 -0.069 0.000 0.891 303 L HN 0.255 nan 8.230 nan 0.000 0.431 304 I N -0.282 120.215 120.570 -0.122 0.000 2.179 304 I HA -0.295 3.875 4.170 -0.001 0.000 0.242 304 I C 2.789 178.900 176.117 -0.010 0.000 1.088 304 I CA 1.174 62.437 61.300 -0.062 0.000 1.357 304 I CB -0.542 37.407 38.000 -0.085 0.000 1.051 304 I HN 0.313 nan 8.210 nan 0.000 0.409 305 A N 0.927 123.711 122.820 -0.060 0.000 1.858 305 A HA -0.187 4.133 4.320 -0.001 0.000 0.216 305 A C 2.136 179.777 177.584 0.095 0.000 1.190 305 A CA 1.508 53.578 52.037 0.054 0.000 0.617 305 A CB -0.807 18.293 19.000 0.167 0.000 0.827 305 A HN 0.272 nan 8.150 nan 0.000 0.443 306 L N -0.090 121.171 121.223 0.064 0.000 2.013 306 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 306 L C 2.447 179.449 176.870 0.220 0.000 1.073 306 L CA 1.656 56.515 54.840 0.031 0.000 0.753 306 L CB -0.815 41.169 42.059 -0.125 0.000 0.890 306 L HN 0.409 nan 8.230 nan 0.000 0.432 307 I N -0.942 119.835 120.570 0.345 0.000 2.179 307 I HA -0.329 3.841 4.170 -0.001 0.000 0.242 307 I C 2.439 178.680 176.117 0.206 0.000 1.088 307 I CA 1.238 62.753 61.300 0.359 0.000 1.357 307 I CB -0.330 37.793 38.000 0.206 0.000 1.051 307 I HN 0.275 nan 8.210 nan 0.000 0.409 308 K N 0.912 121.391 120.400 0.132 0.000 2.063 308 K HA -0.210 4.110 4.320 -0.001 0.000 0.208 308 K C 1.579 178.237 176.600 0.096 0.000 1.048 308 K CA 1.724 58.066 56.287 0.091 0.000 0.928 308 K CB -0.228 32.312 32.500 0.066 0.000 0.713 308 K HN 0.523 nan 8.250 nan 0.000 0.442 309 E N 0.895 121.163 120.200 0.113 0.000 2.463 309 E HA -0.075 4.274 4.350 -0.001 0.000 0.191 309 E C -0.675 175.990 176.600 0.108 0.000 1.083 309 E CA 0.244 56.706 56.400 0.103 0.000 0.872 309 E CB -0.226 29.540 29.700 0.109 0.000 0.966 309 E HN 0.128 nan 8.360 nan 0.000 0.491 310 D N 0.124 120.603 120.400 0.132 0.000 2.772 310 D HA -0.268 4.372 4.640 -0.001 0.000 0.233 310 D C 0.008 176.370 176.300 0.104 0.000 1.143 310 D CA 0.770 54.847 54.000 0.129 0.000 0.700 310 D CB -1.661 39.186 40.800 0.079 0.000 1.076 310 D HN 0.545 nan 8.370 nan 0.000 0.430 311 Y N -0.165 120.093 120.300 -0.070 0.000 2.352 311 Y HA -0.009 4.540 4.550 -0.001 0.000 0.292 311 Y C 0.639 176.334 175.900 -0.341 0.000 1.136 311 Y CA 1.142 59.083 58.100 -0.264 0.000 1.227 311 Y CB 0.221 38.400 38.460 -0.469 0.000 0.991 311 Y HN -0.022 nan 8.280 nan 0.000 0.545 312 F N 1.226 121.313 119.950 0.229 0.000 2.432 312 F HA 0.318 4.845 4.527 -0.000 0.000 0.329 312 F C 0.125 175.970 175.800 0.075 0.000 1.076 312 F CA -1.487 56.607 58.000 0.157 0.000 1.018 312 F CB 0.766 39.884 39.000 0.197 0.000 1.201 312 F HN -0.258 nan 8.300 nan 0.000 0.489 313 K N 1.004 121.555 120.400 0.252 0.000 2.319 313 K HA 0.344 4.663 4.320 -0.001 0.000 0.265 313 K C -2.959 173.733 176.600 0.153 0.000 1.000 313 K CA -1.388 54.986 56.287 0.146 0.000 0.943 313 K CB -0.327 32.236 32.500 0.106 0.000 0.950 313 K HN 0.150 nan 8.250 nan 0.000 0.485 314 P HA 0.025 nan 4.420 nan 0.000 0.264 314 P C 0.477 177.825 177.300 0.081 0.000 1.183 314 P CA 1.159 64.312 63.100 0.089 0.000 0.763 314 P CB 0.577 32.315 31.700 0.063 0.000 0.807 315 G N 1.951 110.796 108.800 0.075 0.000 2.155 315 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.257 315 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.257 315 G C 0.481 175.426 174.900 0.075 0.000 0.983 315 G CA 0.026 45.166 45.100 0.066 0.000 0.676 315 G HN 0.858 nan 8.290 nan 0.000 0.528 316 A N -0.049 122.825 122.820 0.091 0.000 2.462 316 A HA 0.520 4.840 4.320 -0.001 0.000 0.243 316 A C 0.504 178.136 177.584 0.080 0.000 1.076 316 A CA -0.035 52.060 52.037 0.096 0.000 0.773 316 A CB 0.240 19.329 19.000 0.148 0.000 1.010 316 A HN 0.385 nan 8.150 nan 0.000 0.493 317 N N 1.413 120.184 118.700 0.118 0.000 2.419 317 N HA 0.377 5.117 4.740 -0.001 0.000 0.264 317 N C -1.086 174.572 175.510 0.247 0.000 1.031 317 N CA -0.118 53.068 53.050 0.228 0.000 0.951 317 N CB 1.656 40.243 38.487 0.167 0.000 1.101 317 N HN 0.300 nan 8.380 nan 0.000 0.488 318 V N 2.967 122.984 119.914 0.172 0.000 2.417 318 V HA 0.258 4.377 4.120 -0.001 0.000 0.291 318 V C -0.037 176.105 176.094 0.080 0.000 1.024 318 V CA -0.871 61.442 62.300 0.022 0.000 0.861 318 V CB 1.829 33.441 31.823 -0.351 0.000 0.985 318 V HN 0.433 nan 8.190 nan 0.000 0.436 319 L N 6.593 127.786 121.223 -0.050 0.000 2.282 319 L HA 0.425 4.765 4.340 -0.001 0.000 0.287 319 L C -0.577 176.285 176.870 -0.012 0.000 1.075 319 L CA -0.089 54.611 54.840 -0.233 0.000 0.839 319 L CB 0.158 41.808 42.059 -0.682 0.000 1.219 319 L HN 0.644 nan 8.230 nan 0.000 0.434 320 Y N 4.583 124.854 120.300 -0.048 0.000 2.336 320 Y HA 0.478 5.027 4.550 -0.001 0.000 0.331 320 Y C -0.516 175.402 175.900 0.031 0.000 1.211 320 Y CA -0.379 57.714 58.100 -0.012 0.000 1.346 320 Y CB 1.008 39.457 38.460 -0.019 0.000 1.271 320 Y HN 0.306 nan 8.280 nan 0.000 0.538 321 V N 6.750 126.262 119.914 -0.669 0.000 2.334 321 V HA 0.135 4.255 4.120 -0.001 0.000 0.281 321 V C -0.648 175.089 176.094 -0.595 0.000 1.016 321 V CA -0.712 61.352 62.300 -0.393 0.000 0.832 321 V CB 0.590 32.268 31.823 -0.242 0.000 0.999 321 V HN 0.844 nan 8.190 nan 0.000 0.439 322 H N 5.132 124.020 119.070 -0.304 0.000 2.820 322 H HA 0.365 4.920 4.556 -0.001 0.000 0.278 322 H C 0.763 176.053 175.328 -0.063 0.000 1.142 322 H CA -0.656 55.312 56.048 -0.134 0.000 1.346 322 H CB 0.802 30.622 29.762 0.096 0.000 1.438 322 H HN 0.672 nan 8.280 nan 0.000 0.473 323 L N 4.403 125.712 121.223 0.143 0.000 2.552 323 L HA 0.187 4.527 4.340 -0.001 0.000 0.227 323 L C 1.501 178.430 176.870 0.099 0.000 1.146 323 L CA 0.549 55.428 54.840 0.065 0.000 0.858 323 L CB -0.430 41.565 42.059 -0.107 0.000 0.969 323 L HN 0.986 nan 8.230 nan 0.000 0.451 324 G N -0.481 108.486 108.800 0.277 0.000 2.443 324 G HA2 0.079 4.038 3.960 -0.001 0.000 0.209 324 G HA3 0.079 4.038 3.960 -0.001 0.000 0.209 324 G C 0.534 175.519 174.900 0.143 0.000 1.176 324 G CA -0.464 44.701 45.100 0.109 0.000 1.074 324 G HN 0.500 nan 8.290 nan 0.000 0.577 325 G N -1.461 107.363 108.800 0.040 0.000 2.195 325 G HA2 0.125 4.084 3.960 -0.001 0.000 0.246 325 G HA3 0.125 4.084 3.960 -0.001 0.000 0.246 325 G C 1.864 176.777 174.900 0.023 0.000 0.984 325 G CA 1.632 46.761 45.100 0.047 0.000 0.633 325 G HN 2.438 nan 8.290 nan 0.000 0.525 326 A N 0.998 123.813 122.820 -0.009 0.000 2.019 326 A HA 0.255 4.575 4.320 -0.001 0.000 0.219 326 A C 0.499 177.979 177.584 -0.174 0.000 1.164 326 A CA 2.265 54.254 52.037 -0.080 0.000 0.644 326 A CB -0.986 17.964 19.000 -0.084 0.000 0.805 326 A HN 0.450 nan 8.150 nan 0.000 0.449 327 P HA -0.089 nan 4.420 nan 0.000 0.226 327 P C 1.264 178.492 177.300 -0.119 0.000 1.146 327 P CA 1.443 64.354 63.100 -0.315 0.000 0.773 327 P CB 0.007 31.491 31.700 -0.361 0.000 0.772 328 A N -1.219 121.574 122.820 -0.045 0.000 2.169 328 A HA -0.009 4.311 4.320 -0.001 0.000 0.212 328 A C 1.957 179.617 177.584 0.125 0.000 1.153 328 A CA 0.405 52.467 52.037 0.041 0.000 0.756 328 A CB -1.266 17.793 19.000 0.099 0.000 0.813 328 A HN 0.123 nan 8.150 nan 0.000 0.471 329 L N -0.311 120.936 121.223 0.039 0.000 2.081 329 L HA -0.218 4.122 4.340 -0.001 0.000 0.212 329 L C 2.534 179.486 176.870 0.137 0.000 1.080 329 L CA 1.531 56.408 54.840 0.062 0.000 0.754 329 L CB -0.344 41.651 42.059 -0.107 0.000 0.893 329 L HN 0.328 nan 8.230 nan 0.000 0.433 330 S N -0.574 115.161 115.700 0.060 0.000 2.500 330 S HA -0.071 4.398 4.470 -0.001 0.000 0.239 330 S C 1.697 176.338 174.600 0.068 0.000 0.989 330 S CA 0.920 59.152 58.200 0.053 0.000 0.951 330 S CB -0.113 63.093 63.200 0.010 0.000 0.759 330 S HN 0.502 nan 8.310 nan 0.000 0.523 331 A N -0.610 122.255 122.820 0.074 0.000 2.345 331 A HA 0.333 4.652 4.320 -0.001 0.000 0.225 331 A C 0.369 177.874 177.584 -0.133 0.000 1.243 331 A CA 0.030 52.020 52.037 -0.079 0.000 0.875 331 A CB -0.077 18.702 19.000 -0.368 0.000 0.929 331 A HN 0.519 nan 8.150 nan 0.000 0.502 332 Y N -0.653 119.786 120.300 0.233 0.000 2.721 332 Y HA 0.097 4.646 4.550 -0.001 0.000 0.251 332 Y C 1.970 178.187 175.900 0.528 0.000 1.136 332 Y CA -0.018 58.324 58.100 0.403 0.000 1.142 332 Y CB 0.054 38.685 38.460 0.285 0.000 1.212 332 Y HN 0.348 nan 8.280 nan 0.000 0.565 333 S N -0.966 114.987 115.700 0.422 0.000 2.419 333 S HA -0.218 4.252 4.470 -0.001 0.000 0.233 333 S C 2.147 176.945 174.600 0.331 0.000 1.016 333 S CA 1.420 59.843 58.200 0.371 0.000 0.974 333 S CB -0.596 62.716 63.200 0.187 0.000 0.786 333 S HN 0.468 nan 8.310 nan 0.000 0.492 334 S N 1.172 116.998 115.700 0.210 0.000 2.419 334 S HA -0.041 4.428 4.470 -0.001 0.000 0.235 334 S C 1.284 175.807 174.600 -0.129 0.000 1.019 334 S CA 0.843 59.033 58.200 -0.017 0.000 0.982 334 S CB -1.060 62.031 63.200 -0.183 0.000 0.789 334 S HN 0.552 nan 8.310 nan 0.000 0.490 335 F N 0.728 120.670 119.950 -0.013 0.000 2.811 335 F HA 0.368 4.895 4.527 -0.001 0.000 0.301 335 F C 0.093 175.528 175.800 -0.608 0.000 1.151 335 F CA -0.312 57.475 58.000 -0.355 0.000 1.412 335 F CB -0.179 38.468 39.000 -0.589 0.000 1.113 335 F HN 0.126 nan 8.300 nan 0.000 0.579 336 F N 0.363 120.411 119.950 0.163 0.000 2.523 336 F HA 0.413 4.940 4.527 -0.000 0.000 0.322 336 F C -2.297 173.532 175.800 0.048 0.000 1.361 336 F CA -2.755 55.302 58.000 0.095 0.000 1.151 336 F CB -0.658 38.394 39.000 0.086 0.000 1.391 336 F HN -0.255 nan 8.300 nan 0.000 0.566 337 P HA 0.104 nan 4.420 nan 0.000 0.269 337 P C 0.284 177.637 177.300 0.089 0.000 1.215 337 P CA 0.008 63.157 63.100 0.083 0.000 0.780 337 P CB 0.581 32.299 31.700 0.030 0.000 0.898 338 T N 1.948 116.540 114.554 0.064 0.000 2.946 338 T HA -0.024 4.326 4.350 -0.001 0.000 0.312 338 T C 0.405 175.132 174.700 0.044 0.000 1.066 338 T CA 0.175 62.306 62.100 0.052 0.000 1.138 338 T CB 0.081 68.969 68.868 0.034 0.000 1.014 338 T HN 0.309 nan 8.240 nan 0.000 0.544 339 K N 2.804 123.229 120.400 0.042 0.000 2.312 339 K HA 0.131 4.451 4.320 -0.001 0.000 0.287 339 K C -0.100 176.513 176.600 0.023 0.000 1.062 339 K CA -0.403 55.904 56.287 0.034 0.000 0.934 339 K CB 0.361 32.881 32.500 0.033 0.000 1.027 339 K HN 0.533 nan 8.250 nan 0.000 0.478 340 T N 3.230 117.795 114.554 0.019 0.000 2.867 340 T HA 0.106 4.456 4.350 -0.001 0.000 0.297 340 T C 0.340 175.047 174.700 0.012 0.000 0.989 340 T CA -0.206 61.902 62.100 0.014 0.000 1.159 340 T CB 0.944 69.819 68.868 0.011 0.000 0.928 340 T HN 0.703 nan 8.240 nan 0.000 0.538 341 A N 0.000 122.826 122.820 0.010 0.000 2.254 341 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 341 A CA 0.000 52.042 52.037 0.009 0.000 0.836 341 A CB 0.000 19.004 19.000 0.007 0.000 0.831 341 A HN 0.000 nan 8.150 nan 0.000 0.486