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 2fnn_1_A DATA FIRST_RESID 3 DATA SEQUENCE HHAGYGKHNG PEHWHKDFPI AKGERQSPVD IDTHTAKYDP SLKPLSVSYD DATA SEQUENCE QATSLRILNN GWAFNVEFDD SQDKAVLKGG PLDGTYRLIQ FHFHWGSLDG DATA SEQUENCE QGSEHTVDKK KYAAELHLVH WNTXKYGDFG KAVQQPDGLA VLGIFLKVGS DATA SEQUENCE AKPGLQKVVD VLDSIKTKGK SADFTNFDPR GLLPESLDYW TYPGSLTTPP DATA SEQUENCE LLECVTWIVL KEPISVSSEQ VLKFRKLNFN GEGEPEELMV DNWRPAQPLK DATA SEQUENCE NRQIKASFK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.206 175.328 -0.203 0.000 0.993 3 H CA 0.000 55.973 56.048 -0.125 0.000 1.023 3 H CB 0.000 29.684 29.762 -0.129 0.000 1.292 4 H N 1.164 120.200 119.070 -0.057 0.000 2.693 4 H HA 0.638 5.241 4.556 0.077 0.000 0.348 4 H C 0.257 175.552 175.328 -0.055 0.000 1.222 4 H CA 0.157 56.222 56.048 0.030 0.000 1.270 4 H CB 1.931 31.743 29.762 0.084 0.000 1.798 4 H HN 0.645 nan 8.280 nan 0.000 0.592 5 A N 0.013 122.986 122.820 0.256 0.000 2.448 5 A HA 0.476 4.842 4.320 0.076 0.000 0.239 5 A C 0.785 178.328 177.584 -0.069 0.000 1.080 5 A CA 0.924 53.075 52.037 0.190 0.000 0.779 5 A CB -0.143 18.856 19.000 -0.001 0.000 1.026 5 A HN 0.809 nan 8.150 nan 0.000 0.499 6 G N -1.585 107.166 108.800 -0.081 0.000 2.529 6 G HA2 0.443 4.448 3.960 0.076 0.000 0.238 6 G HA3 0.443 4.448 3.960 0.076 0.000 0.238 6 G C -1.056 173.538 174.900 -0.509 0.000 1.207 6 G CA -0.249 44.435 45.100 -0.692 0.000 0.928 6 G HN 0.558 nan 8.290 nan 0.000 0.495 7 Y N 1.085 121.150 120.300 -0.392 0.000 2.713 7 Y HA 0.527 5.115 4.550 0.063 0.000 0.269 7 Y C 1.233 176.968 175.900 -0.276 0.000 1.106 7 Y CA -0.101 57.834 58.100 -0.275 0.000 1.174 7 Y CB 1.057 39.355 38.460 -0.271 0.000 1.186 7 Y HN 0.663 nan 8.280 nan 0.000 0.555 8 G N -0.015 108.691 108.800 -0.157 0.000 2.552 8 G HA2 0.178 4.184 3.960 0.076 0.000 0.318 8 G HA3 0.178 4.184 3.960 0.076 0.000 0.318 8 G C 0.606 175.434 174.900 -0.119 0.000 1.240 8 G CA -0.602 44.425 45.100 -0.121 0.000 1.002 8 G HN 0.201 nan 8.290 nan 0.000 0.493 9 K N -1.162 119.151 120.400 -0.144 0.000 2.148 9 K HA -0.088 4.278 4.320 0.076 0.000 0.204 9 K C 1.443 177.860 176.600 -0.304 0.000 1.050 9 K CA 1.102 57.244 56.287 -0.242 0.000 0.942 9 K CB -0.091 32.190 32.500 -0.365 0.000 0.724 9 K HN 0.591 nan 8.250 nan 0.000 0.446 10 H N -0.773 118.236 119.070 -0.101 0.000 2.575 10 H HA 0.062 4.662 4.556 0.074 0.000 0.267 10 H C 0.472 175.413 175.328 -0.644 0.000 0.966 10 H CA 0.675 56.542 56.048 -0.302 0.000 1.165 10 H CB 0.532 30.205 29.762 -0.148 0.000 1.433 10 H HN 0.413 nan 8.280 nan 0.000 0.544 11 N N -0.089 118.447 118.700 -0.275 0.000 2.232 11 N HA 0.054 4.840 4.740 0.076 0.000 0.240 11 N C 0.789 176.333 175.510 0.057 0.000 1.307 11 N CA 0.018 52.972 53.050 -0.160 0.000 0.859 11 N CB -0.143 38.209 38.487 -0.225 0.000 1.260 11 N HN 0.029 nan 8.380 nan 0.000 0.501 12 G N 1.413 110.209 108.800 -0.007 0.000 2.631 12 G HA2 0.252 4.258 3.960 0.076 0.000 0.271 12 G HA3 0.252 4.258 3.960 0.076 0.000 0.271 12 G C -1.455 172.914 174.900 -0.885 0.000 1.302 12 G CA -0.961 43.983 45.100 -0.260 0.000 1.002 12 G HN -0.044 nan 8.290 nan 0.000 0.519 13 P HA -0.150 nan 4.420 nan 0.000 0.217 13 P C 1.719 178.480 177.300 -0.897 0.000 1.148 13 P CA 1.574 63.463 63.100 -2.017 0.000 0.834 13 P CB 0.171 31.161 31.700 -1.184 0.000 0.783 14 E N -1.497 118.382 120.200 -0.535 0.000 2.478 14 E HA -0.187 4.209 4.350 0.076 0.000 0.198 14 E C 1.116 177.577 176.600 -0.232 0.000 1.046 14 E CA 1.184 57.395 56.400 -0.314 0.000 0.870 14 E CB -0.987 28.516 29.700 -0.328 0.000 0.818 14 E HN 0.460 nan 8.360 nan 0.000 0.527 15 H N -1.496 117.506 119.070 -0.113 0.000 2.648 15 H HA 0.071 4.673 4.556 0.077 0.000 0.265 15 H C 0.818 176.225 175.328 0.132 0.000 0.961 15 H CA 0.097 56.160 56.048 0.025 0.000 1.185 15 H CB 0.088 29.883 29.762 0.055 0.000 1.449 15 H HN 0.206 nan 8.280 nan 0.000 0.523 16 W N 1.830 123.237 121.300 0.178 0.000 2.465 16 W HA -0.084 4.623 4.660 0.078 0.000 0.268 16 W C 2.337 178.981 176.519 0.208 0.000 1.242 16 W CA 1.095 58.569 57.345 0.215 0.000 1.248 16 W CB -0.989 28.601 29.460 0.217 0.000 1.118 16 W HN 0.552 nan 8.180 nan 0.000 0.587 17 H N -0.656 118.625 119.070 0.352 0.000 2.422 17 H HA -0.062 4.540 4.556 0.077 0.000 0.298 17 H C 1.845 177.273 175.328 0.166 0.000 1.098 17 H CA 1.908 58.096 56.048 0.233 0.000 1.315 17 H CB -0.622 29.222 29.762 0.137 0.000 1.382 17 H HN -0.000 nan 8.280 nan 0.000 0.523 18 K N 0.179 120.296 120.400 -0.472 0.000 2.026 18 K HA -0.131 4.234 4.320 0.076 0.000 0.208 18 K C 1.490 178.008 176.600 -0.137 0.000 1.048 18 K CA 1.666 57.780 56.287 -0.289 0.000 0.929 18 K CB 0.052 32.390 32.500 -0.271 0.000 0.713 18 K HN 0.456 nan 8.250 nan 0.000 0.439 19 D N -0.808 119.509 120.400 -0.138 0.000 2.271 19 D HA 0.003 4.689 4.640 0.076 0.000 0.206 19 D C -0.264 175.598 176.300 -0.730 0.000 0.967 19 D CA 0.818 54.567 54.000 -0.419 0.000 0.867 19 D CB 0.408 40.914 40.800 -0.491 0.000 0.960 19 D HN 0.039 nan 8.370 nan 0.000 0.509 20 F N -0.102 119.895 119.950 0.077 0.000 2.691 20 F HA 0.295 4.866 4.527 0.073 0.000 0.371 20 F C -1.878 173.995 175.800 0.121 0.000 1.159 20 F CA -2.054 55.994 58.000 0.079 0.000 1.174 20 F CB 1.919 40.957 39.000 0.063 0.000 1.419 20 F HN -0.259 nan 8.300 nan 0.000 0.514 21 P HA -0.232 nan 4.420 nan 0.000 0.217 21 P C 1.977 179.388 177.300 0.186 0.000 1.148 21 P CA 1.180 64.391 63.100 0.184 0.000 0.834 21 P CB 0.323 32.091 31.700 0.115 0.000 0.783 22 I N -0.656 120.028 120.570 0.190 0.000 2.850 22 I HA -0.156 4.060 4.170 0.076 0.000 0.266 22 I C 1.840 178.059 176.117 0.170 0.000 1.257 22 I CA 0.503 61.896 61.300 0.155 0.000 1.465 22 I CB -0.941 37.141 38.000 0.137 0.000 1.091 22 I HN -0.152 nan 8.210 nan 0.000 0.467 23 A N -0.254 122.704 122.820 0.230 0.000 2.076 23 A HA -0.180 4.185 4.320 0.076 0.000 0.220 23 A C 2.022 179.707 177.584 0.168 0.000 1.160 23 A CA 1.360 53.541 52.037 0.240 0.000 0.653 23 A CB -0.445 18.765 19.000 0.351 0.000 0.801 23 A HN 0.482 nan 8.150 nan 0.000 0.455 24 K N 0.002 120.482 120.400 0.135 0.000 2.576 24 K HA 0.253 4.618 4.320 0.076 0.000 0.209 24 K C 0.905 177.546 176.600 0.069 0.000 1.049 24 K CA 0.042 56.372 56.287 0.072 0.000 1.140 24 K CB 0.556 33.072 32.500 0.027 0.000 0.871 24 K HN 0.394 nan 8.250 nan 0.000 0.479 25 G N 0.788 109.642 108.800 0.090 0.000 2.570 25 G HA2 -0.043 3.962 3.960 0.076 0.000 0.276 25 G HA3 -0.043 3.962 3.960 0.076 0.000 0.276 25 G C 0.540 175.483 174.900 0.073 0.000 1.346 25 G CA -0.310 44.838 45.100 0.081 0.000 1.034 25 G HN 0.126 nan 8.290 nan 0.000 0.512 26 E N -0.577 119.666 120.200 0.072 0.000 2.442 26 E HA 0.003 4.399 4.350 0.076 0.000 0.195 26 E C 1.110 177.766 176.600 0.093 0.000 1.030 26 E CA 0.304 56.747 56.400 0.071 0.000 0.869 26 E CB 0.324 30.060 29.700 0.061 0.000 0.857 26 E HN 0.637 nan 8.360 nan 0.000 0.505 27 R N 0.470 121.038 120.500 0.113 0.000 2.638 27 R HA 0.279 4.665 4.340 0.076 0.000 0.269 27 R C -0.173 176.240 176.300 0.187 0.000 1.393 27 R CA -0.410 55.785 56.100 0.158 0.000 1.531 27 R CB 0.338 30.730 30.300 0.154 0.000 1.327 27 R HN -0.234 nan 8.270 nan 0.000 0.709 28 Q N 0.986 120.887 119.800 0.168 0.000 2.260 28 Q HA 0.434 4.819 4.340 0.076 0.000 0.242 28 Q C -0.407 175.711 176.000 0.196 0.000 0.932 28 Q CA -0.191 55.716 55.803 0.174 0.000 0.891 28 Q CB 2.148 30.967 28.738 0.135 0.000 1.222 28 Q HN 0.410 nan 8.270 nan 0.000 0.453 29 S N 1.992 117.806 115.700 0.191 0.000 2.599 29 S HA 0.685 5.201 4.470 0.076 0.000 0.294 29 S C -2.378 172.227 174.600 0.010 0.000 1.094 29 S CA -1.171 57.075 58.200 0.078 0.000 0.931 29 S CB 2.093 65.315 63.200 0.036 0.000 1.093 29 S HN 0.430 nan 8.310 nan 0.000 0.488 30 P HA 0.563 nan 4.420 nan 0.000 0.297 30 P C -0.877 176.274 177.300 -0.247 0.000 1.307 30 P CA -0.529 62.263 63.100 -0.513 0.000 0.773 30 P CB 0.606 31.812 31.700 -0.824 0.000 1.265 31 V N -4.163 115.598 119.914 -0.256 0.000 3.141 31 V HA 0.595 4.760 4.120 0.076 0.000 0.312 31 V C -0.839 175.194 176.094 -0.102 0.000 1.157 31 V CA -1.074 61.125 62.300 -0.169 0.000 1.041 31 V CB 1.472 33.116 31.823 -0.298 0.000 1.071 31 V HN 0.416 nan 8.190 nan 0.000 0.441 32 D N 0.625 120.962 120.400 -0.106 0.000 2.256 32 D HA 0.446 5.131 4.640 0.076 0.000 0.250 32 D C -0.428 175.777 176.300 -0.158 0.000 1.093 32 D CA -0.184 53.762 54.000 -0.091 0.000 0.882 32 D CB 0.998 41.749 40.800 -0.082 0.000 1.185 32 D HN 0.661 nan 8.370 nan 0.000 0.437 33 I N 3.455 123.910 120.570 -0.192 0.000 2.306 33 I HA 0.115 4.331 4.170 0.076 0.000 0.288 33 I C 0.063 175.964 176.117 -0.359 0.000 1.036 33 I CA -0.529 60.555 61.300 -0.360 0.000 1.221 33 I CB 1.037 38.685 38.000 -0.588 0.000 1.385 33 I HN 0.376 nan 8.210 nan 0.000 0.472 34 D N 5.833 126.074 120.400 -0.265 0.000 2.374 34 D HA 0.007 4.692 4.640 0.076 0.000 0.240 34 D C 1.501 177.675 176.300 -0.211 0.000 1.229 34 D CA -0.064 53.835 54.000 -0.169 0.000 0.895 34 D CB 1.198 41.953 40.800 -0.075 0.000 1.046 34 D HN 0.676 nan 8.370 nan 0.000 0.498 35 T N 1.336 115.724 114.554 -0.277 0.000 2.869 35 T HA -0.227 4.168 4.350 0.076 0.000 0.270 35 T C 1.334 175.913 174.700 -0.201 0.000 1.082 35 T CA 1.304 63.261 62.100 -0.239 0.000 1.123 35 T CB -0.372 68.368 68.868 -0.213 0.000 0.856 35 T HN 0.503 nan 8.240 nan 0.000 0.499 36 H N 0.212 119.287 119.070 0.010 0.000 2.482 36 H HA 0.204 4.806 4.556 0.076 0.000 0.286 36 H C 2.354 177.687 175.328 0.009 0.000 1.017 36 H CA 1.379 57.440 56.048 0.022 0.000 1.322 36 H CB 0.062 29.830 29.762 0.010 0.000 1.426 36 H HN 0.349 nan 8.280 nan 0.000 0.546 37 T N 0.015 114.617 114.554 0.079 0.000 3.051 37 T HA 0.227 4.623 4.350 0.076 0.000 0.255 37 T C 1.101 175.812 174.700 0.018 0.000 1.085 37 T CA 0.406 62.529 62.100 0.039 0.000 1.109 37 T CB -0.092 68.783 68.868 0.011 0.000 0.921 37 T HN 0.360 nan 8.240 nan 0.000 0.488 38 A N 2.196 125.015 122.820 -0.001 0.000 2.520 38 A HA 0.362 4.728 4.320 0.076 0.000 0.245 38 A C 0.306 177.917 177.584 0.046 0.000 1.072 38 A CA 0.042 52.096 52.037 0.028 0.000 0.761 38 A CB 0.054 19.088 19.000 0.057 0.000 1.004 38 A HN 0.311 nan 8.150 nan 0.000 0.499 39 K N 2.481 122.903 120.400 0.037 0.000 2.182 39 K HA 0.343 4.708 4.320 0.076 0.000 0.262 39 K C -0.903 175.698 176.600 0.001 0.000 0.957 39 K CA -0.666 55.637 56.287 0.026 0.000 0.842 39 K CB 0.821 33.333 32.500 0.020 0.000 1.099 39 K HN 0.679 nan 8.250 nan 0.000 0.438 40 Y N 3.022 123.251 120.300 -0.119 0.000 2.620 40 Y HA -0.002 4.593 4.550 0.076 0.000 0.330 40 Y C -0.487 175.358 175.900 -0.092 0.000 1.186 40 Y CA 0.306 58.308 58.100 -0.164 0.000 1.467 40 Y CB 0.552 38.922 38.460 -0.150 0.000 1.262 40 Y HN 0.538 nan 8.280 nan 0.000 0.550 41 D N 8.228 128.150 120.400 -0.798 0.000 2.453 41 D HA 0.303 4.989 4.640 0.076 0.000 0.238 41 D C -2.206 173.559 176.300 -0.891 0.000 1.088 41 D CA -2.412 51.202 54.000 -0.642 0.000 0.854 41 D CB 1.935 42.565 40.800 -0.284 0.000 1.076 41 D HN 0.350 nan 8.370 nan 0.000 0.533 42 P HA -0.107 nan 4.420 nan 0.000 0.220 42 P C 1.315 178.501 177.300 -0.190 0.000 1.148 42 P CA 0.859 63.705 63.100 -0.423 0.000 0.803 42 P CB 0.259 31.860 31.700 -0.164 0.000 0.782 43 S N -1.084 114.518 115.700 -0.164 0.000 2.474 43 S HA -0.050 4.466 4.470 0.076 0.000 0.235 43 S C 0.865 175.432 174.600 -0.054 0.000 0.997 43 S CA 0.273 58.425 58.200 -0.079 0.000 0.949 43 S CB -1.369 61.795 63.200 -0.059 0.000 0.766 43 S HN 0.041 nan 8.310 nan 0.000 0.517 44 L N 2.200 123.379 121.223 -0.075 0.000 2.534 44 L HA 0.219 4.604 4.340 0.076 0.000 0.271 44 L C 0.357 177.242 176.870 0.026 0.000 1.178 44 L CA -0.273 54.567 54.840 -0.001 0.000 0.907 44 L CB 0.241 42.309 42.059 0.015 0.000 1.164 44 L HN 0.081 nan 8.230 nan 0.000 0.482 45 K N 4.590 125.013 120.400 0.039 0.000 2.102 45 K HA 0.346 4.712 4.320 0.076 0.000 0.244 45 K C -2.237 174.400 176.600 0.062 0.000 1.021 45 K CA -1.372 54.936 56.287 0.035 0.000 0.913 45 K CB 0.090 32.598 32.500 0.014 0.000 1.062 45 K HN 0.227 nan 8.250 nan 0.000 0.485 46 P HA -0.024 nan 4.420 nan 0.000 0.266 46 P C -0.737 176.583 177.300 0.032 0.000 1.195 46 P CA -0.058 63.073 63.100 0.051 0.000 0.768 46 P CB 0.429 32.142 31.700 0.021 0.000 0.838 47 L N 2.378 123.631 121.223 0.051 0.000 2.305 47 L HA 0.344 4.730 4.340 0.076 0.000 0.281 47 L C 0.092 176.907 176.870 -0.092 0.000 1.085 47 L CA -0.068 54.742 54.840 -0.051 0.000 0.813 47 L CB 0.697 42.714 42.059 -0.069 0.000 1.157 47 L HN 0.309 nan 8.230 nan 0.000 0.436 48 S N 4.200 119.817 115.700 -0.139 0.000 2.566 48 S HA 0.496 5.012 4.470 0.076 0.000 0.324 48 S C -0.828 173.639 174.600 -0.222 0.000 1.081 48 S CA -0.600 57.512 58.200 -0.147 0.000 1.105 48 S CB 1.087 64.222 63.200 -0.109 0.000 0.981 48 S HN 0.391 nan 8.310 nan 0.000 0.464 49 V N 5.350 125.101 119.914 -0.272 0.000 2.293 49 V HA 0.406 4.572 4.120 0.076 0.000 0.275 49 V C -0.151 175.697 176.094 -0.410 0.000 1.021 49 V CA -0.583 61.441 62.300 -0.460 0.000 0.815 49 V CB 1.129 32.603 31.823 -0.582 0.000 1.025 49 V HN 0.878 nan 8.190 nan 0.000 0.448 50 S N 5.043 120.572 115.700 -0.285 0.000 2.512 50 S HA 0.424 4.939 4.470 0.076 0.000 0.291 50 S C -0.075 174.575 174.600 0.083 0.000 1.151 50 S CA -0.383 57.754 58.200 -0.104 0.000 1.120 50 S CB 0.063 63.236 63.200 -0.045 0.000 1.029 50 S HN 0.642 nan 8.310 nan 0.000 0.485 51 Y N 1.736 122.019 120.300 -0.028 0.000 2.507 51 Y HA 0.093 4.690 4.550 0.078 0.000 0.254 51 Y C 1.882 177.780 175.900 -0.003 0.000 1.171 51 Y CA -1.501 56.587 58.100 -0.021 0.000 1.238 51 Y CB -0.383 38.061 38.460 -0.027 0.000 1.148 51 Y HN 0.577 nan 8.280 nan 0.000 0.525 52 D N -0.393 120.087 120.400 0.134 0.000 2.158 52 D HA -0.204 4.481 4.640 0.076 0.000 0.197 52 D C 0.876 177.221 176.300 0.074 0.000 0.995 52 D CA 1.250 55.297 54.000 0.079 0.000 0.846 52 D CB -0.011 40.813 40.800 0.041 0.000 0.941 52 D HN 0.254 nan 8.370 nan 0.000 0.456 53 Q N 0.398 120.246 119.800 0.081 0.000 2.246 53 Q HA 0.356 4.741 4.340 0.076 0.000 0.202 53 Q C 0.223 176.282 176.000 0.097 0.000 0.883 53 Q CA -0.172 55.675 55.803 0.073 0.000 0.952 53 Q CB 0.671 29.443 28.738 0.057 0.000 1.078 53 Q HN 0.357 nan 8.270 nan 0.000 0.493 54 A N 1.173 124.064 122.820 0.118 0.000 2.540 54 A HA 0.200 4.566 4.320 0.076 0.000 0.239 54 A C 0.082 177.819 177.584 0.254 0.000 1.061 54 A CA 0.550 52.689 52.037 0.169 0.000 0.758 54 A CB 0.201 19.265 19.000 0.108 0.000 0.991 54 A HN 0.106 nan 8.150 nan 0.000 0.502 55 T N 2.704 117.465 114.554 0.346 0.000 2.991 55 T HA 0.423 4.818 4.350 0.076 0.000 0.347 55 T C 0.216 174.994 174.700 0.130 0.000 1.122 55 T CA -0.056 62.169 62.100 0.209 0.000 1.062 55 T CB 0.326 69.272 68.868 0.130 0.000 1.043 55 T HN 0.920 nan 8.240 nan 0.000 0.491 56 S N 2.843 118.470 115.700 -0.122 0.000 2.592 56 S HA 0.532 5.048 4.470 0.076 0.000 0.271 56 S C 0.786 175.246 174.600 -0.233 0.000 1.326 56 S CA -0.771 57.083 58.200 -0.578 0.000 1.024 56 S CB 0.934 63.798 63.200 -0.560 0.000 0.921 56 S HN 0.594 nan 8.310 nan 0.000 0.527 57 L N 0.041 121.139 121.223 -0.208 0.000 2.815 57 L HA 0.484 4.869 4.340 0.076 0.000 0.241 57 L C 0.970 177.818 176.870 -0.036 0.000 1.047 57 L CA -0.085 54.706 54.840 -0.083 0.000 0.939 57 L CB 0.300 42.330 42.059 -0.049 0.000 1.490 57 L HN 0.729 nan 8.230 nan 0.000 0.510 58 R N 0.179 120.648 120.500 -0.051 0.000 2.692 58 R HA 0.544 4.929 4.340 0.076 0.000 0.269 58 R C -2.149 174.101 176.300 -0.083 0.000 1.030 58 R CA -0.569 55.521 56.100 -0.018 0.000 0.882 58 R CB 2.856 33.133 30.300 -0.038 0.000 1.250 58 R HN -0.012 nan 8.270 nan 0.000 0.465 59 I N 4.555 125.050 120.570 -0.125 0.000 2.498 59 I HA 0.469 4.685 4.170 0.076 0.000 0.290 59 I C -1.555 174.473 176.117 -0.148 0.000 1.032 59 I CA -1.024 60.127 61.300 -0.248 0.000 1.073 59 I CB 1.623 39.278 38.000 -0.576 0.000 1.251 59 I HN 0.631 nan 8.210 nan 0.000 0.426 60 L N 5.659 126.831 121.223 -0.085 0.000 2.436 60 L HA 0.628 5.014 4.340 0.076 0.000 0.268 60 L C -1.354 175.537 176.870 0.035 0.000 0.974 60 L CA -0.680 54.139 54.840 -0.034 0.000 0.826 60 L CB 1.794 43.833 42.059 -0.034 0.000 1.291 60 L HN 0.521 nan 8.230 nan 0.000 0.406 61 N N 2.927 121.653 118.700 0.043 0.000 2.415 61 N HA 0.122 4.907 4.740 0.076 0.000 0.246 61 N C -0.173 175.400 175.510 0.105 0.000 1.078 61 N CA -0.216 52.895 53.050 0.102 0.000 0.942 61 N CB 0.715 39.247 38.487 0.076 0.000 1.140 61 N HN 0.905 nan 8.380 nan 0.000 0.501 62 N N 2.950 121.735 118.700 0.141 0.000 2.251 62 N HA 0.157 4.942 4.740 0.076 0.000 0.217 62 N C 1.017 176.701 175.510 0.291 0.000 1.124 62 N CA 0.175 53.321 53.050 0.160 0.000 0.843 62 N CB -0.030 38.519 38.487 0.102 0.000 1.024 62 N HN 0.598 nan 8.380 nan 0.000 0.501 63 G N -1.107 107.852 108.800 0.266 0.000 2.205 63 G HA2 -0.305 3.701 3.960 0.076 0.000 0.261 63 G HA3 -0.305 3.701 3.960 0.076 0.000 0.261 63 G C 0.400 175.481 174.900 0.301 0.000 0.980 63 G CA 0.510 45.772 45.100 0.270 0.000 0.632 63 G HN 0.432 nan 8.290 nan 0.000 0.533 64 W N -0.180 121.258 121.300 0.230 0.000 3.298 64 W HA 0.717 5.399 4.660 0.037 0.000 0.239 64 W C 1.366 177.982 176.519 0.162 0.000 1.082 64 W CA 1.450 58.974 57.345 0.297 0.000 1.711 64 W CB 0.167 29.722 29.460 0.157 0.000 0.944 64 W HN 0.714 nan 8.180 nan 0.000 0.712 65 A N -0.216 122.765 122.820 0.268 0.000 3.613 65 A HA 0.708 5.073 4.320 0.076 0.000 0.276 65 A C -1.888 175.811 177.584 0.193 0.000 1.115 65 A CA -0.578 51.527 52.037 0.114 0.000 0.652 65 A CB -0.034 18.915 19.000 -0.085 0.000 1.498 65 A HN 0.207 nan 8.150 nan 0.000 0.710 66 F N 0.242 120.293 119.950 0.168 0.000 2.467 66 F HA 0.775 5.335 4.527 0.055 0.000 0.336 66 F C -0.924 174.881 175.800 0.009 0.000 1.123 66 F CA -1.459 56.557 58.000 0.027 0.000 0.964 66 F CB 0.998 39.947 39.000 -0.084 0.000 1.136 66 F HN 0.207 nan 8.300 nan 0.000 0.447 67 N N 2.880 121.616 118.700 0.060 0.000 2.425 67 N HA 0.354 5.140 4.740 0.076 0.000 0.268 67 N C -1.005 174.399 175.510 -0.178 0.000 0.991 67 N CA -0.656 52.352 53.050 -0.070 0.000 0.931 67 N CB 2.211 40.652 38.487 -0.076 0.000 1.130 67 N HN 0.549 nan 8.380 nan 0.000 0.493 68 V N 2.630 122.268 119.914 -0.459 0.000 2.387 68 V HA 0.089 4.255 4.120 0.076 0.000 0.260 68 V C 0.603 176.457 176.094 -0.400 0.000 1.054 68 V CA -0.333 61.607 62.300 -0.600 0.000 0.967 68 V CB -0.386 30.761 31.823 -1.126 0.000 1.036 68 V HN 0.510 nan 8.190 nan 0.000 0.481 69 E N 4.212 124.256 120.200 -0.261 0.000 2.313 69 E HA 0.582 4.977 4.350 0.076 0.000 0.272 69 E C -1.117 175.364 176.600 -0.198 0.000 1.038 69 E CA -0.318 56.016 56.400 -0.109 0.000 0.863 69 E CB 1.346 30.995 29.700 -0.085 0.000 1.060 69 E HN 0.497 nan 8.360 nan 0.000 0.402 70 F N 0.467 120.408 119.950 -0.016 0.000 2.579 70 F HA 0.177 4.749 4.527 0.076 0.000 0.324 70 F C 0.125 175.948 175.800 0.039 0.000 1.058 70 F CA -1.163 56.853 58.000 0.025 0.000 0.944 70 F CB 1.325 40.339 39.000 0.023 0.000 1.245 70 F HN 0.322 nan 8.300 nan 0.000 0.477 71 D N 1.080 121.617 120.400 0.229 0.000 2.336 71 D HA 0.121 4.807 4.640 0.076 0.000 0.249 71 D C -0.089 176.328 176.300 0.194 0.000 1.213 71 D CA -0.249 53.849 54.000 0.163 0.000 0.870 71 D CB 0.443 41.311 40.800 0.113 0.000 1.076 71 D HN 0.505 nan 8.370 nan 0.000 0.483 72 D N 1.292 121.822 120.400 0.217 0.000 2.501 72 D HA -0.049 4.636 4.640 0.076 0.000 0.226 72 D C 0.921 177.390 176.300 0.281 0.000 1.198 72 D CA -0.136 54.024 54.000 0.267 0.000 0.830 72 D CB -0.346 40.729 40.800 0.458 0.000 1.014 72 D HN 0.247 nan 8.370 nan 0.000 0.496 73 S N -1.240 114.575 115.700 0.192 0.000 2.555 73 S HA -0.054 4.461 4.470 0.076 0.000 0.230 73 S C 0.827 175.506 174.600 0.132 0.000 0.978 73 S CA 0.117 58.414 58.200 0.163 0.000 0.934 73 S CB 0.031 63.296 63.200 0.107 0.000 0.766 73 S HN 0.385 nan 8.310 nan 0.000 0.533 74 Q N -0.210 119.656 119.800 0.111 0.000 2.501 74 Q HA 0.360 4.745 4.340 0.076 0.000 0.288 74 Q C -2.158 173.863 176.000 0.035 0.000 1.051 74 Q CA -0.758 55.085 55.803 0.067 0.000 0.788 74 Q CB 1.676 30.447 28.738 0.056 0.000 1.469 74 Q HN 0.111 nan 8.270 nan 0.000 0.416 75 D N 1.436 121.840 120.400 0.006 0.000 2.416 75 D HA 0.150 4.835 4.640 0.076 0.000 0.240 75 D C -0.263 176.036 176.300 -0.001 0.000 1.250 75 D CA 0.631 54.616 54.000 -0.025 0.000 0.967 75 D CB 0.500 41.277 40.800 -0.038 0.000 1.059 75 D HN 0.352 nan 8.370 nan 0.000 0.512 76 K N 1.268 121.675 120.400 0.012 0.000 2.847 76 K HA 0.426 4.792 4.320 0.076 0.000 0.251 76 K C 0.138 176.770 176.600 0.053 0.000 1.299 76 K CA -0.548 55.761 56.287 0.038 0.000 0.926 76 K CB 0.135 32.672 32.500 0.061 0.000 1.824 76 K HN 0.161 nan 8.250 nan 0.000 0.388 77 A N 2.879 125.738 122.820 0.065 0.000 2.410 77 A HA 0.400 4.765 4.320 0.076 0.000 0.292 77 A C -0.075 177.604 177.584 0.158 0.000 1.232 77 A CA -0.265 51.852 52.037 0.134 0.000 0.893 77 A CB -0.651 18.320 19.000 -0.050 0.000 1.131 77 A HN 0.238 nan 8.150 nan 0.000 0.530 78 V N 1.149 121.162 119.914 0.164 0.000 2.962 78 V HA 0.848 5.013 4.120 0.076 0.000 0.313 78 V C -0.845 175.242 176.094 -0.012 0.000 1.099 78 V CA -1.129 61.219 62.300 0.080 0.000 0.971 78 V CB 1.708 33.521 31.823 -0.016 0.000 1.028 78 V HN 0.789 nan 8.190 nan 0.000 0.430 79 L N 2.962 124.113 121.223 -0.120 0.000 2.341 79 L HA 0.839 5.224 4.340 0.076 0.000 0.278 79 L C -0.279 176.483 176.870 -0.181 0.000 1.005 79 L CA 0.128 54.786 54.840 -0.304 0.000 0.818 79 L CB 1.307 42.939 42.059 -0.712 0.000 1.259 79 L HN 0.973 nan 8.230 nan 0.000 0.418 80 K N 2.895 123.190 120.400 -0.176 0.000 2.499 80 K HA 0.870 5.236 4.320 0.076 0.000 0.277 80 K C -0.357 176.166 176.600 -0.128 0.000 1.025 80 K CA -0.651 55.575 56.287 -0.103 0.000 0.900 80 K CB 1.689 34.150 32.500 -0.065 0.000 1.494 80 K HN 0.891 nan 8.250 nan 0.000 0.442 81 G N -0.043 108.707 108.800 -0.084 0.000 2.642 81 G HA2 0.103 4.108 3.960 0.076 0.000 0.231 81 G HA3 0.103 4.108 3.960 0.076 0.000 0.231 81 G C 0.512 175.358 174.900 -0.091 0.000 1.338 81 G CA 0.025 45.083 45.100 -0.070 0.000 0.883 81 G HN 1.349 nan 8.290 nan 0.000 0.570 82 G N -0.578 108.203 108.800 -0.033 0.000 2.622 82 G HA2 -0.115 3.890 3.960 0.076 0.000 0.307 82 G HA3 -0.115 3.890 3.960 0.076 0.000 0.307 82 G C -0.274 174.639 174.900 0.023 0.000 1.226 82 G CA 1.834 46.952 45.100 0.030 0.000 0.997 82 G HN 1.556 nan 8.290 nan 0.000 0.551 83 P HA 0.218 nan 4.420 nan 0.000 0.245 83 P C 0.701 177.975 177.300 -0.044 0.000 1.212 83 P CA 0.508 63.604 63.100 -0.006 0.000 0.774 83 P CB 0.049 31.749 31.700 0.000 0.000 0.999 84 L N 0.919 122.092 121.223 -0.084 0.000 2.312 84 L HA 0.321 4.706 4.340 0.076 0.000 0.281 84 L C 0.297 177.182 176.870 0.026 0.000 1.070 84 L CA -0.340 54.456 54.840 -0.073 0.000 0.805 84 L CB 0.839 42.781 42.059 -0.195 0.000 1.174 84 L HN -0.216 nan 8.230 nan 0.000 0.434 85 D N 3.249 123.709 120.400 0.099 0.000 2.303 85 D HA 0.514 5.200 4.640 0.076 0.000 0.236 85 D C 0.464 176.809 176.300 0.074 0.000 1.068 85 D CA 0.265 54.305 54.000 0.067 0.000 0.830 85 D CB 2.113 42.936 40.800 0.038 0.000 1.109 85 D HN 0.766 nan 8.370 nan 0.000 0.496 86 G N 2.403 111.211 108.800 0.013 0.000 2.615 86 G HA2 -0.180 3.825 3.960 0.076 0.000 0.218 86 G HA3 -0.180 3.825 3.960 0.076 0.000 0.218 86 G C -0.540 174.344 174.900 -0.027 0.000 1.339 86 G CA -0.730 44.336 45.100 -0.056 0.000 0.884 86 G HN 0.465 nan 8.290 nan 0.000 0.559 87 T N 0.694 115.161 114.554 -0.146 0.000 2.807 87 T HA 0.628 5.024 4.350 0.076 0.000 0.279 87 T C -1.185 173.356 174.700 -0.266 0.000 0.993 87 T CA -0.063 61.966 62.100 -0.118 0.000 0.970 87 T CB 1.322 70.104 68.868 -0.144 0.000 0.950 87 T HN 0.512 nan 8.240 nan 0.000 0.441 88 Y N 1.660 121.840 120.300 -0.199 0.000 2.335 88 Y HA 0.517 5.111 4.550 0.074 0.000 0.338 88 Y C 0.575 176.343 175.900 -0.221 0.000 0.977 88 Y CA -1.089 56.886 58.100 -0.210 0.000 1.114 88 Y CB 1.314 39.685 38.460 -0.148 0.000 1.182 88 Y HN 0.407 nan 8.280 nan 0.000 0.463 89 R N 3.267 123.561 120.500 -0.343 0.000 2.312 89 R HA 0.436 4.822 4.340 0.076 0.000 0.311 89 R C -1.033 175.189 176.300 -0.129 0.000 1.004 89 R CA -1.026 54.866 56.100 -0.346 0.000 0.902 89 R CB 0.698 30.538 30.300 -0.767 0.000 1.073 89 R HN 0.713 nan 8.270 nan 0.000 0.457 90 L N 5.847 127.084 121.223 0.023 0.000 2.462 90 L HA 0.088 4.474 4.340 0.076 0.000 0.272 90 L C 0.398 177.223 176.870 -0.076 0.000 1.166 90 L CA 0.869 55.587 54.840 -0.203 0.000 0.880 90 L CB 0.654 42.455 42.059 -0.432 0.000 1.142 90 L HN 0.883 nan 8.230 nan 0.000 0.473 91 I N 2.589 123.167 120.570 0.014 0.000 3.565 91 I HA 0.189 4.405 4.170 0.076 0.000 0.287 91 I C -0.249 175.952 176.117 0.140 0.000 1.193 91 I CA 0.074 61.478 61.300 0.173 0.000 1.402 91 I CB 0.301 38.454 38.000 0.255 0.000 1.284 91 I HN 0.889 nan 8.210 nan 0.000 0.454 92 Q N 0.435 120.275 119.800 0.066 0.000 2.633 92 Q HA 0.405 4.791 4.340 0.076 0.000 0.289 92 Q C -1.268 174.800 176.000 0.113 0.000 0.940 92 Q CA -0.798 55.075 55.803 0.117 0.000 0.785 92 Q CB 1.483 30.232 28.738 0.018 0.000 1.467 92 Q HN 0.171 nan 8.270 nan 0.000 0.401 93 F N -0.972 119.059 119.950 0.135 0.000 2.599 93 F HA 0.912 5.489 4.527 0.083 0.000 0.311 93 F C -0.991 174.774 175.800 -0.058 0.000 1.076 93 F CA -0.590 57.389 58.000 -0.035 0.000 0.937 93 F CB 1.903 40.860 39.000 -0.071 0.000 1.282 93 F HN 0.882 nan 8.300 nan 0.000 0.460 94 H N -0.303 118.816 119.070 0.081 0.000 2.933 94 H HA 0.627 5.233 4.556 0.083 0.000 0.310 94 H C -2.217 172.877 175.328 -0.390 0.000 1.351 94 H CA -1.117 54.820 56.048 -0.185 0.000 1.137 94 H CB 1.729 31.371 29.762 -0.199 0.000 1.853 94 H HN 0.641 nan 8.280 nan 0.000 0.539 95 F N 0.034 119.913 119.950 -0.118 0.000 2.579 95 F HA 0.458 5.026 4.527 0.069 0.000 0.324 95 F C 0.290 176.061 175.800 -0.048 0.000 1.058 95 F CA -0.658 57.383 58.000 0.068 0.000 0.944 95 F CB 1.785 41.016 39.000 0.386 0.000 1.245 95 F HN 0.400 nan 8.300 nan 0.000 0.477 96 H N 0.177 119.527 119.070 0.466 0.000 2.538 96 H HA 0.384 4.988 4.556 0.080 0.000 0.353 96 H C -1.431 174.194 175.328 0.496 0.000 1.109 96 H CA -0.934 55.305 56.048 0.318 0.000 1.192 96 H CB 2.035 31.942 29.762 0.242 0.000 1.555 96 H HN 0.824 nan 8.280 nan 0.000 0.518 97 W N 1.328 122.868 121.300 0.400 0.000 3.047 97 W HA 0.683 5.378 4.660 0.058 0.000 0.341 97 W C -0.757 175.946 176.519 0.307 0.000 1.225 97 W CA -1.329 56.200 57.345 0.306 0.000 1.150 97 W CB 0.592 30.251 29.460 0.331 0.000 1.470 97 W HN 0.700 nan 8.180 nan 0.000 0.578 98 G N -0.200 108.854 108.800 0.423 0.000 2.705 98 G HA2 0.422 4.427 3.960 0.076 0.000 0.299 98 G HA3 0.422 4.427 3.960 0.076 0.000 0.299 98 G C 0.237 175.354 174.900 0.362 0.000 1.315 98 G CA -0.422 44.889 45.100 0.351 0.000 1.045 98 G HN 0.911 nan 8.290 nan 0.000 0.517 99 S N -1.541 114.327 115.700 0.282 0.000 2.501 99 S HA 0.304 4.820 4.470 0.076 0.000 0.220 99 S C 0.660 175.362 174.600 0.170 0.000 0.997 99 S CA 0.056 58.389 58.200 0.222 0.000 0.919 99 S CB -0.272 63.037 63.200 0.183 0.000 0.778 99 S HN 0.309 nan 8.310 nan 0.000 0.523 100 L N 0.619 121.935 121.223 0.156 0.000 2.415 100 L HA 0.461 4.847 4.340 0.076 0.000 0.256 100 L C -0.168 176.752 176.870 0.083 0.000 1.010 100 L CA -0.924 53.977 54.840 0.102 0.000 0.826 100 L CB 1.658 43.766 42.059 0.080 0.000 1.405 100 L HN -0.161 nan 8.230 nan 0.000 0.410 101 D N 1.208 121.640 120.400 0.052 0.000 2.263 101 D HA -0.094 4.592 4.640 0.076 0.000 0.208 101 D C 1.729 178.034 176.300 0.009 0.000 0.971 101 D CA 1.328 55.349 54.000 0.035 0.000 0.867 101 D CB 0.071 40.882 40.800 0.019 0.000 0.929 101 D HN 0.832 nan 8.370 nan 0.000 0.492 102 G N 0.048 108.846 108.800 -0.003 0.000 2.848 102 G HA2 -0.053 3.953 3.960 0.076 0.000 0.208 102 G HA3 -0.053 3.953 3.960 0.076 0.000 0.208 102 G C 0.520 175.369 174.900 -0.085 0.000 1.152 102 G CA 0.132 45.206 45.100 -0.043 0.000 0.789 102 G HN 0.390 nan 8.290 nan 0.000 0.531 103 Q N -3.727 116.023 119.800 -0.083 0.000 2.630 103 Q HA 0.590 4.975 4.340 0.076 0.000 0.295 103 Q C 0.114 175.957 176.000 -0.262 0.000 0.944 103 Q CA -0.513 55.145 55.803 -0.241 0.000 0.766 103 Q CB 1.362 29.998 28.738 -0.169 0.000 1.471 103 Q HN 0.408 nan 8.270 nan 0.000 0.416 104 G N 0.456 108.831 108.800 -0.707 0.000 3.211 104 G HA2 -0.172 3.834 3.960 0.076 0.000 0.202 104 G HA3 -0.172 3.834 3.960 0.076 0.000 0.202 104 G C 0.062 174.779 174.900 -0.304 0.000 1.035 104 G CA 0.071 44.905 45.100 -0.442 0.000 0.846 104 G HN 1.153 nan 8.290 nan 0.000 0.464 105 S N 0.514 116.098 115.700 -0.193 0.000 2.603 105 S HA 0.608 5.123 4.470 0.076 0.000 0.268 105 S C 0.841 175.466 174.600 0.041 0.000 1.317 105 S CA 0.577 58.848 58.200 0.118 0.000 1.012 105 S CB 2.091 65.525 63.200 0.389 0.000 0.926 105 S HN 0.373 nan 8.310 nan 0.000 0.539 106 E N 0.760 121.087 120.200 0.211 0.000 2.079 106 E HA 0.031 4.426 4.350 0.076 0.000 0.191 106 E C -0.090 176.545 176.600 0.057 0.000 0.961 106 E CA 0.526 57.014 56.400 0.147 0.000 0.823 106 E CB -0.174 29.561 29.700 0.058 0.000 0.789 106 E HN 0.772 nan 8.360 nan 0.000 0.459 107 H N 0.609 119.819 119.070 0.233 0.000 2.615 107 H HA 0.149 4.751 4.556 0.075 0.000 0.363 107 H C 0.031 175.542 175.328 0.305 0.000 1.148 107 H CA 0.408 56.594 56.048 0.230 0.000 1.401 107 H CB 0.999 30.925 29.762 0.274 0.000 1.461 107 H HN 0.017 nan 8.280 nan 0.000 0.588 108 T N -1.046 113.649 114.554 0.235 0.000 2.907 108 T HA 0.592 4.987 4.350 0.076 0.000 0.292 108 T C -0.863 173.816 174.700 -0.035 0.000 1.043 108 T CA -1.026 61.098 62.100 0.039 0.000 1.003 108 T CB 1.240 70.082 68.868 -0.044 0.000 1.084 108 T HN 0.268 nan 8.240 nan 0.000 0.483 109 V N 2.481 122.300 119.914 -0.158 0.000 2.350 109 V HA 0.348 4.513 4.120 0.076 0.000 0.285 109 V C -0.422 175.570 176.094 -0.171 0.000 1.014 109 V CA -0.609 61.575 62.300 -0.192 0.000 0.831 109 V CB 0.647 32.386 31.823 -0.139 0.000 1.000 109 V HN 1.115 nan 8.190 nan 0.000 0.433 110 D N 4.910 125.216 120.400 -0.156 0.000 2.708 110 D HA -0.176 4.510 4.640 0.076 0.000 0.236 110 D C 1.046 177.292 176.300 -0.090 0.000 1.146 110 D CA 0.875 54.819 54.000 -0.094 0.000 0.662 110 D CB -0.433 40.335 40.800 -0.054 0.000 1.059 110 D HN 0.804 nan 8.370 nan 0.000 0.428 111 K N -2.635 117.705 120.400 -0.100 0.000 3.547 111 K HA -0.259 4.106 4.320 0.076 0.000 0.309 111 K C 0.566 177.085 176.600 -0.133 0.000 1.324 111 K CA 1.357 57.588 56.287 -0.093 0.000 0.988 111 K CB -1.397 31.064 32.500 -0.066 0.000 1.261 111 K HN 0.617 nan 8.250 nan 0.000 0.444 112 K N 2.371 122.658 120.400 -0.189 0.000 2.368 112 K HA 0.122 4.488 4.320 0.076 0.000 0.282 112 K C -0.490 175.896 176.600 -0.357 0.000 1.035 112 K CA 0.147 56.260 56.287 -0.289 0.000 0.973 112 K CB 0.485 32.754 32.500 -0.385 0.000 0.957 112 K HN -0.016 nan 8.250 nan 0.000 0.474 113 K N 3.673 123.868 120.400 -0.342 0.000 2.213 113 K HA 0.190 4.555 4.320 0.076 0.000 0.270 113 K C -0.949 175.436 176.600 -0.357 0.000 1.002 113 K CA -0.640 55.460 56.287 -0.311 0.000 0.868 113 K CB 0.934 33.254 32.500 -0.299 0.000 1.093 113 K HN 0.386 nan 8.250 nan 0.000 0.454 114 Y N 0.187 120.382 120.300 -0.175 0.000 2.334 114 Y HA 0.147 4.742 4.550 0.075 0.000 0.325 114 Y C 1.481 177.360 175.900 -0.034 0.000 1.308 114 Y CA -0.017 58.032 58.100 -0.085 0.000 1.389 114 Y CB 1.047 39.503 38.460 -0.008 0.000 1.328 114 Y HN 0.749 nan 8.280 nan 0.000 0.532 115 A N 1.051 123.995 122.820 0.205 0.000 2.019 115 A HA 0.328 4.694 4.320 0.076 0.000 0.219 115 A C 0.790 178.499 177.584 0.208 0.000 1.164 115 A CA 1.665 53.786 52.037 0.139 0.000 0.644 115 A CB -0.551 18.514 19.000 0.108 0.000 0.805 115 A HN 0.777 nan 8.150 nan 0.000 0.449 116 A N -1.851 121.141 122.820 0.287 0.000 2.540 116 A HA 0.655 5.020 4.320 0.076 0.000 0.291 116 A C -1.049 176.781 177.584 0.410 0.000 1.083 116 A CA -0.178 52.089 52.037 0.383 0.000 0.650 116 A CB 0.660 19.911 19.000 0.418 0.000 1.292 116 A HN 0.230 nan 8.150 nan 0.000 0.435 117 E N 0.014 120.470 120.200 0.428 0.000 2.291 117 E HA 0.507 4.902 4.350 0.076 0.000 0.276 117 E C -2.022 174.657 176.600 0.133 0.000 0.896 117 E CA -0.626 55.940 56.400 0.276 0.000 0.774 117 E CB 1.733 31.583 29.700 0.249 0.000 1.227 117 E HN 0.793 nan 8.360 nan 0.000 0.413 118 L N 4.594 125.826 121.223 0.015 0.000 2.289 118 L HA 0.426 4.812 4.340 0.076 0.000 0.285 118 L C -1.422 175.364 176.870 -0.139 0.000 1.049 118 L CA -0.056 54.594 54.840 -0.317 0.000 0.804 118 L CB 0.968 42.828 42.059 -0.332 0.000 1.195 118 L HN 0.629 nan 8.230 nan 0.000 0.428 119 H N 5.631 124.522 119.070 -0.299 0.000 2.708 119 H HA 0.425 5.026 4.556 0.075 0.000 0.320 119 H C -1.033 174.167 175.328 -0.214 0.000 0.991 119 H CA -0.844 55.097 56.048 -0.179 0.000 1.243 119 H CB 1.242 30.912 29.762 -0.153 0.000 1.446 119 H HN 0.490 nan 8.280 nan 0.000 0.502 120 L N 4.696 125.948 121.223 0.048 0.000 2.268 120 L HA 0.227 4.613 4.340 0.076 0.000 0.289 120 L C -0.332 176.471 176.870 -0.110 0.000 1.064 120 L CA -0.616 54.226 54.840 0.003 0.000 0.824 120 L CB 0.876 42.989 42.059 0.090 0.000 1.202 120 L HN 0.357 nan 8.230 nan 0.000 0.433 121 V N 2.971 122.788 119.914 -0.163 0.000 2.432 121 V HA 0.340 4.506 4.120 0.076 0.000 0.275 121 V C -0.416 175.567 176.094 -0.186 0.000 1.043 121 V CA -0.591 61.674 62.300 -0.058 0.000 0.925 121 V CB 0.824 32.716 31.823 0.115 0.000 0.985 121 V HN 0.635 nan 8.190 nan 0.000 0.466 122 H N 3.353 122.512 119.070 0.149 0.000 2.768 122 H HA 0.635 5.238 4.556 0.079 0.000 0.371 122 H C -0.792 174.759 175.328 0.371 0.000 1.151 122 H CA -0.697 55.465 56.048 0.190 0.000 1.165 122 H CB 1.556 31.376 29.762 0.097 0.000 1.722 122 H HN 0.779 nan 8.280 nan 0.000 0.543 123 W N 1.131 122.650 121.300 0.366 0.000 2.666 123 W HA 0.431 5.137 4.660 0.076 0.000 0.334 123 W C -0.611 175.929 176.519 0.036 0.000 1.051 123 W CA -0.943 56.557 57.345 0.258 0.000 1.224 123 W CB 0.862 30.461 29.460 0.233 0.000 1.405 123 W HN 0.461 nan 8.180 nan 0.000 0.513 124 N N 3.169 121.840 118.700 -0.048 0.000 2.434 124 N HA -0.023 4.763 4.740 0.076 0.000 0.268 124 N C 0.634 176.017 175.510 -0.212 0.000 1.256 124 N CA 0.620 53.284 53.050 -0.644 0.000 0.914 124 N CB 0.846 39.013 38.487 -0.532 0.000 1.088 124 N HN 0.539 nan 8.380 nan 0.000 0.478 128 Y N 1.268 121.606 120.300 0.062 0.000 2.467 128 Y HA 0.409 5.004 4.550 0.076 0.000 0.250 128 Y C 1.714 177.672 175.900 0.097 0.000 1.155 128 Y CA 0.298 58.434 58.100 0.060 0.000 1.249 128 Y CB 1.364 39.843 38.460 0.032 0.000 1.146 128 Y HN 0.443 nan 8.280 nan 0.000 0.524 129 G N 0.692 109.691 108.800 0.331 0.000 2.640 129 G HA2 -0.318 3.687 3.960 0.076 0.000 0.226 129 G HA3 -0.318 3.687 3.960 0.076 0.000 0.226 129 G C -0.087 174.918 174.900 0.176 0.000 1.222 129 G CA 0.501 45.752 45.100 0.252 0.000 0.729 129 G HN 0.493 nan 8.290 nan 0.000 0.516 130 D N -1.864 118.454 120.400 -0.137 0.000 2.599 130 D HA 0.569 5.254 4.640 0.076 0.000 0.252 130 D C 0.535 176.355 176.300 -0.801 0.000 1.232 130 D CA -0.272 53.293 54.000 -0.726 0.000 0.819 130 D CB 0.071 40.665 40.800 -0.343 0.000 1.401 130 D HN 0.299 nan 8.370 nan 0.000 0.429 131 F N 1.055 120.262 119.950 -1.238 0.000 2.126 131 F HA 0.068 4.644 4.527 0.081 0.000 0.299 131 F C 2.119 177.702 175.800 -0.362 0.000 1.096 131 F CA 2.373 59.895 58.000 -0.795 0.000 1.255 131 F CB -0.335 38.242 39.000 -0.706 0.000 0.997 131 F HN 0.525 nan 8.300 nan 0.000 0.479 132 G N 0.414 109.105 108.800 -0.182 0.000 2.440 132 G HA2 -0.239 3.767 3.960 0.076 0.000 0.218 132 G HA3 -0.239 3.767 3.960 0.076 0.000 0.218 132 G C 1.737 176.497 174.900 -0.234 0.000 1.154 132 G CA 0.749 45.752 45.100 -0.162 0.000 0.767 132 G HN 0.204 nan 8.290 nan 0.000 0.552 133 K N 0.791 121.063 120.400 -0.213 0.000 2.116 133 K HA 0.198 4.564 4.320 0.076 0.000 0.203 133 K C 2.849 179.283 176.600 -0.276 0.000 1.052 133 K CA 0.950 57.125 56.287 -0.186 0.000 0.952 133 K CB -0.624 31.822 32.500 -0.090 0.000 0.729 133 K HN 0.253 nan 8.250 nan 0.000 0.446 134 A N 1.690 124.354 122.820 -0.260 0.000 1.902 134 A HA -0.132 4.234 4.320 0.076 0.000 0.217 134 A C 2.280 179.648 177.584 -0.360 0.000 1.181 134 A CA 1.930 53.820 52.037 -0.244 0.000 0.623 134 A CB -0.849 18.157 19.000 0.009 0.000 0.818 134 A HN 0.152 nan 8.150 nan 0.000 0.443 135 V N -2.475 117.154 119.914 -0.475 0.000 3.078 135 V HA -0.187 3.978 4.120 0.076 0.000 0.265 135 V C 1.554 177.484 176.094 -0.274 0.000 1.122 135 V CA 1.944 63.999 62.300 -0.408 0.000 1.141 135 V CB -1.125 30.396 31.823 -0.502 0.000 0.735 135 V HN 0.642 nan 8.190 nan 0.000 0.498 136 Q N 0.092 119.723 119.800 -0.283 0.000 2.320 136 Q HA 0.199 4.585 4.340 0.076 0.000 0.201 136 Q C -0.040 175.810 176.000 -0.251 0.000 0.910 136 Q CA 0.082 55.752 55.803 -0.221 0.000 0.946 136 Q CB 0.269 28.889 28.738 -0.196 0.000 1.062 136 Q HN 0.657 nan 8.270 nan 0.000 0.503 137 Q N 0.311 119.912 119.800 -0.331 0.000 2.342 137 Q HA 0.207 4.593 4.340 0.076 0.000 0.267 137 Q C -1.922 173.987 176.000 -0.152 0.000 1.038 137 Q CA -2.303 53.296 55.803 -0.340 0.000 0.832 137 Q CB 1.295 29.549 28.738 -0.806 0.000 1.323 137 Q HN -0.094 nan 8.270 nan 0.000 0.448 138 P HA -0.159 nan 4.420 nan 0.000 0.219 138 P C 0.120 177.444 177.300 0.039 0.000 1.146 138 P CA 1.440 64.539 63.100 -0.002 0.000 0.808 138 P CB 0.377 32.089 31.700 0.021 0.000 0.779 139 D N -1.400 119.060 120.400 0.099 0.000 2.670 139 D HA 0.149 4.834 4.640 0.076 0.000 0.255 139 D C 1.589 178.082 176.300 0.321 0.000 1.286 139 D CA -0.502 53.617 54.000 0.198 0.000 0.830 139 D CB -0.931 40.006 40.800 0.228 0.000 1.065 139 D HN 0.025 nan 8.370 nan 0.000 0.486 140 G N 0.225 109.126 108.800 0.168 0.000 2.421 140 G HA2 0.077 4.082 3.960 0.076 0.000 0.217 140 G HA3 0.077 4.082 3.960 0.076 0.000 0.217 140 G C 0.634 175.703 174.900 0.281 0.000 1.143 140 G CA 0.266 45.471 45.100 0.174 0.000 0.784 140 G HN 0.302 nan 8.290 nan 0.000 0.541 141 L N 0.137 121.491 121.223 0.218 0.000 2.354 141 L HA 0.716 5.102 4.340 0.076 0.000 0.269 141 L C -0.562 176.341 176.870 0.055 0.000 1.005 141 L CA -1.062 53.904 54.840 0.211 0.000 0.819 141 L CB 2.400 44.471 42.059 0.021 0.000 1.311 141 L HN 0.051 nan 8.230 nan 0.000 0.423 142 A N 2.723 125.514 122.820 -0.048 0.000 2.319 142 A HA 0.741 5.107 4.320 0.076 0.000 0.310 142 A C -0.914 176.534 177.584 -0.227 0.000 1.152 142 A CA -0.461 51.331 52.037 -0.409 0.000 0.783 142 A CB 1.455 19.906 19.000 -0.916 0.000 1.184 142 A HN 0.368 nan 8.150 nan 0.000 0.474 143 V N 3.509 123.149 119.914 -0.457 0.000 2.384 143 V HA 0.350 4.515 4.120 0.076 0.000 0.287 143 V C -0.472 175.470 176.094 -0.252 0.000 1.020 143 V CA -0.523 61.512 62.300 -0.441 0.000 0.850 143 V CB 1.291 32.432 31.823 -1.138 0.000 0.987 143 V HN 0.804 nan 8.190 nan 0.000 0.436 144 L N 5.202 126.418 121.223 -0.011 0.000 2.260 144 L HA 0.775 5.161 4.340 0.076 0.000 0.289 144 L C 0.600 177.545 176.870 0.126 0.000 1.057 144 L CA 0.430 55.289 54.840 0.031 0.000 0.811 144 L CB 0.782 42.885 42.059 0.073 0.000 1.184 144 L HN 0.711 nan 8.230 nan 0.000 0.429 145 G N 6.386 115.283 108.800 0.161 0.000 2.343 145 G HA2 0.640 4.645 3.960 0.076 0.000 0.319 145 G HA3 0.640 4.645 3.960 0.076 0.000 0.319 145 G C -0.934 173.928 174.900 -0.064 0.000 1.126 145 G CA -0.433 44.784 45.100 0.194 0.000 0.889 145 G HN 0.592 nan 8.290 nan 0.000 0.457 146 I N 1.705 122.219 120.570 -0.093 0.000 2.478 146 I HA 0.297 4.513 4.170 0.076 0.000 0.287 146 I C -0.821 175.205 176.117 -0.152 0.000 1.042 146 I CA -0.647 60.566 61.300 -0.144 0.000 1.067 146 I CB 2.041 40.025 38.000 -0.027 0.000 1.233 146 I HN 0.251 nan 8.210 nan 0.000 0.431 147 F N 5.981 125.895 119.950 -0.059 0.000 2.418 147 F HA 0.400 4.973 4.527 0.075 0.000 0.341 147 F C -0.036 175.669 175.800 -0.159 0.000 1.120 147 F CA -0.321 57.544 58.000 -0.225 0.000 1.232 147 F CB 0.606 39.085 39.000 -0.868 0.000 1.175 147 F HN 0.153 nan 8.300 nan 0.000 0.569 148 L N 3.055 124.384 121.223 0.177 0.000 2.362 148 L HA 0.468 4.854 4.340 0.076 0.000 0.275 148 L C -0.389 176.594 176.870 0.188 0.000 0.998 148 L CA -0.727 54.205 54.840 0.154 0.000 0.820 148 L CB 1.848 44.013 42.059 0.177 0.000 1.270 148 L HN 0.610 nan 8.230 nan 0.000 0.415 149 K N 1.685 122.178 120.400 0.154 0.000 2.340 149 K HA 0.833 5.199 4.320 0.076 0.000 0.244 149 K C -1.247 175.400 176.600 0.078 0.000 0.973 149 K CA -0.939 55.457 56.287 0.181 0.000 0.828 149 K CB 2.032 34.666 32.500 0.224 0.000 1.226 149 K HN 0.162 nan 8.250 nan 0.000 0.437 150 V N 1.550 121.496 119.914 0.053 0.000 2.432 150 V HA 0.521 4.686 4.120 0.076 0.000 0.275 150 V C 0.500 176.601 176.094 0.012 0.000 1.043 150 V CA 0.627 62.933 62.300 0.010 0.000 0.925 150 V CB 0.322 32.144 31.823 -0.002 0.000 0.985 150 V HN 1.102 nan 8.190 nan 0.000 0.466 151 G N 3.543 112.343 108.800 0.000 0.000 3.074 151 G HA2 0.211 4.216 3.960 0.076 0.000 0.127 151 G HA3 0.211 4.216 3.960 0.076 0.000 0.127 151 G C -0.265 174.633 174.900 -0.004 0.000 1.216 151 G CA -0.121 44.981 45.100 0.003 0.000 1.390 151 G HN 0.545 nan 8.290 nan 0.000 0.676 152 S N 0.754 116.455 115.700 0.001 0.000 2.585 152 S HA 0.589 5.105 4.470 0.076 0.000 0.273 152 S C 0.684 175.280 174.600 -0.006 0.000 1.339 152 S CA 0.228 58.427 58.200 -0.001 0.000 1.028 152 S CB 1.250 64.453 63.200 0.004 0.000 0.906 152 S HN 1.191 nan 8.310 nan 0.000 0.528 153 A N 1.626 124.441 122.820 -0.008 0.000 2.386 153 A HA 0.442 4.808 4.320 0.076 0.000 0.248 153 A C 0.154 177.741 177.584 0.005 0.000 1.082 153 A CA -0.273 51.758 52.037 -0.012 0.000 0.789 153 A CB 0.076 19.070 19.000 -0.010 0.000 1.025 153 A HN 0.579 nan 8.150 nan 0.000 0.490 154 K N 2.509 122.915 120.400 0.010 0.000 2.266 154 K HA 0.426 4.792 4.320 0.076 0.000 0.274 154 K C -2.259 174.376 176.600 0.059 0.000 1.090 154 K CA -2.169 54.141 56.287 0.038 0.000 0.925 154 K CB 0.894 33.427 32.500 0.054 0.000 1.225 154 K HN 0.291 nan 8.250 nan 0.000 0.458 155 P HA -0.162 nan 4.420 nan 0.000 0.216 155 P C 0.882 178.243 177.300 0.101 0.000 1.157 155 P CA 1.368 64.505 63.100 0.062 0.000 0.880 155 P CB 0.219 31.945 31.700 0.043 0.000 0.791 156 G N -1.071 107.795 108.800 0.110 0.000 2.625 156 G HA2 -0.172 3.833 3.960 0.076 0.000 0.214 156 G HA3 -0.172 3.833 3.960 0.076 0.000 0.214 156 G C 1.253 176.350 174.900 0.329 0.000 1.132 156 G CA 0.204 45.399 45.100 0.158 0.000 0.782 156 G HN 0.253 nan 8.290 nan 0.000 0.538 157 L N -0.702 120.684 121.223 0.272 0.000 2.556 157 L HA 0.347 4.733 4.340 0.076 0.000 0.226 157 L C 2.422 179.437 176.870 0.241 0.000 1.089 157 L CA 0.820 55.848 54.840 0.314 0.000 0.864 157 L CB 0.137 42.316 42.059 0.199 0.000 1.067 157 L HN 0.139 nan 8.230 nan 0.000 0.477 158 Q N 0.675 120.583 119.800 0.180 0.000 2.152 158 Q HA -0.290 4.095 4.340 0.076 0.000 0.206 158 Q C 2.215 178.309 176.000 0.156 0.000 0.985 158 Q CA 2.157 58.035 55.803 0.125 0.000 0.863 158 Q CB -0.262 28.531 28.738 0.091 0.000 0.904 158 Q HN 0.536 nan 8.270 nan 0.000 0.422 159 K N -1.025 119.528 120.400 0.255 0.000 2.103 159 K HA -0.131 4.235 4.320 0.076 0.000 0.207 159 K C 1.753 178.542 176.600 0.315 0.000 1.048 159 K CA 1.461 57.929 56.287 0.300 0.000 0.930 159 K CB -0.003 32.749 32.500 0.420 0.000 0.716 159 K HN 0.156 nan 8.250 nan 0.000 0.444 160 V N 0.475 120.528 119.914 0.232 0.000 2.307 160 V HA -0.205 3.961 4.120 0.076 0.000 0.245 160 V C 2.299 178.269 176.094 -0.206 0.000 1.045 160 V CA 1.404 63.654 62.300 -0.084 0.000 1.024 160 V CB -0.125 31.669 31.823 -0.047 0.000 0.651 160 V HN 0.144 nan 8.190 nan 0.000 0.449 161 V N 0.357 120.235 119.914 -0.059 0.000 2.332 161 V HA -0.272 3.894 4.120 0.076 0.000 0.248 161 V C 2.231 178.259 176.094 -0.110 0.000 1.055 161 V CA 2.199 64.448 62.300 -0.085 0.000 1.038 161 V CB -0.716 31.109 31.823 0.004 0.000 0.651 161 V HN 0.586 nan 8.190 nan 0.000 0.450 162 D N 0.285 120.660 120.400 -0.040 0.000 2.263 162 D HA -0.104 4.581 4.640 0.076 0.000 0.208 162 D C 1.931 178.196 176.300 -0.059 0.000 0.971 162 D CA 1.697 55.680 54.000 -0.029 0.000 0.867 162 D CB 0.021 40.835 40.800 0.024 0.000 0.929 162 D HN 0.584 nan 8.370 nan 0.000 0.492 163 V N -1.893 117.957 119.914 -0.107 0.000 3.590 163 V HA 0.082 4.247 4.120 0.076 0.000 0.265 163 V C 2.262 178.212 176.094 -0.241 0.000 1.239 163 V CA 0.164 62.380 62.300 -0.140 0.000 1.117 163 V CB -0.650 31.093 31.823 -0.133 0.000 0.818 163 V HN 0.031 nan 8.190 nan 0.000 0.451 164 L N 0.364 121.392 121.223 -0.325 0.000 2.129 164 L HA -0.151 4.234 4.340 0.076 0.000 0.212 164 L C 2.377 179.113 176.870 -0.224 0.000 1.087 164 L CA 1.866 56.481 54.840 -0.376 0.000 0.757 164 L CB -0.827 40.964 42.059 -0.447 0.000 0.896 164 L HN 0.339 nan 8.230 nan 0.000 0.434 165 D N -0.352 119.956 120.400 -0.155 0.000 2.263 165 D HA -0.124 4.561 4.640 0.076 0.000 0.208 165 D C 2.252 178.500 176.300 -0.086 0.000 0.971 165 D CA 1.623 55.563 54.000 -0.100 0.000 0.867 165 D CB 0.063 40.821 40.800 -0.071 0.000 0.929 165 D HN 0.416 nan 8.370 nan 0.000 0.492 166 S N 0.279 115.920 115.700 -0.099 0.000 2.558 166 S HA 0.008 4.523 4.470 0.076 0.000 0.217 166 S C 1.412 175.964 174.600 -0.081 0.000 0.975 166 S CA -0.255 57.900 58.200 -0.076 0.000 0.912 166 S CB -0.411 62.749 63.200 -0.065 0.000 0.776 166 S HN 0.422 nan 8.310 nan 0.000 0.526 167 I N -2.337 118.167 120.570 -0.110 0.000 3.083 167 I HA 0.497 4.713 4.170 0.076 0.000 0.336 167 I C 0.932 177.004 176.117 -0.075 0.000 1.497 167 I CA -0.761 60.484 61.300 -0.092 0.000 0.936 167 I CB 0.477 38.403 38.000 -0.124 0.000 1.671 167 I HN -0.055 nan 8.210 nan 0.000 0.535 168 K N 1.791 122.154 120.400 -0.061 0.000 2.103 168 K HA -0.071 4.295 4.320 0.076 0.000 0.207 168 K C 0.748 177.343 176.600 -0.008 0.000 1.048 168 K CA 1.985 58.246 56.287 -0.042 0.000 0.930 168 K CB 0.080 32.561 32.500 -0.033 0.000 0.716 168 K HN 0.715 nan 8.250 nan 0.000 0.444 169 T N -1.630 112.926 114.554 0.004 0.000 2.950 169 T HA 0.237 4.632 4.350 0.076 0.000 0.288 169 T C -0.641 174.085 174.700 0.043 0.000 1.035 169 T CA -1.117 61.000 62.100 0.029 0.000 1.028 169 T CB 1.820 70.704 68.868 0.028 0.000 1.109 169 T HN 0.073 nan 8.240 nan 0.000 0.514 170 K N 0.155 120.596 120.400 0.068 0.000 2.491 170 K HA 0.304 4.670 4.320 0.076 0.000 0.279 170 K C 1.360 177.994 176.600 0.057 0.000 1.026 170 K CA 1.287 57.623 56.287 0.083 0.000 1.070 170 K CB -0.666 31.894 32.500 0.099 0.000 0.887 170 K HN 1.097 nan 8.250 nan 0.000 0.481 171 G N 3.196 112.027 108.800 0.052 0.000 2.254 171 G HA2 -0.188 3.817 3.960 0.076 0.000 0.225 171 G HA3 -0.188 3.817 3.960 0.076 0.000 0.225 171 G C -0.385 174.524 174.900 0.014 0.000 1.003 171 G CA -0.284 44.835 45.100 0.032 0.000 0.622 171 G HN 0.536 nan 8.290 nan 0.000 0.507 172 K N 1.607 122.013 120.400 0.010 0.000 2.270 172 K HA 0.623 4.988 4.320 0.076 0.000 0.276 172 K C 0.471 177.058 176.600 -0.021 0.000 1.023 172 K CA 0.592 56.874 56.287 -0.008 0.000 0.955 172 K CB 1.466 33.957 32.500 -0.016 0.000 0.975 172 K HN 0.862 nan 8.250 nan 0.000 0.471 173 S N -0.285 115.397 115.700 -0.030 0.000 2.588 173 S HA 0.879 5.395 4.470 0.076 0.000 0.275 173 S C -1.203 173.370 174.600 -0.044 0.000 1.130 173 S CA -0.950 57.224 58.200 -0.044 0.000 0.855 173 S CB 2.228 65.408 63.200 -0.034 0.000 1.116 173 S HN 0.627 nan 8.310 nan 0.000 0.472 174 A N 0.950 123.739 122.820 -0.052 0.000 2.574 174 A HA 0.670 5.035 4.320 0.076 0.000 0.297 174 A C -1.366 176.226 177.584 0.014 0.000 1.062 174 A CA -0.855 51.166 52.037 -0.025 0.000 0.686 174 A CB 0.913 19.890 19.000 -0.039 0.000 1.285 174 A HN 0.811 nan 8.150 nan 0.000 0.403 175 D N 0.486 120.907 120.400 0.034 0.000 2.488 175 D HA 0.244 4.929 4.640 0.076 0.000 0.238 175 D C -1.134 175.261 176.300 0.158 0.000 1.138 175 D CA 1.462 55.496 54.000 0.057 0.000 0.873 175 D CB 0.523 41.340 40.800 0.028 0.000 1.183 175 D HN 0.341 nan 8.370 nan 0.000 0.458 176 F N 1.829 121.727 119.950 -0.087 0.000 2.872 176 F HA 0.067 4.646 4.527 0.087 0.000 0.363 176 F C -0.131 175.621 175.800 -0.080 0.000 1.357 176 F CA -0.566 57.378 58.000 -0.093 0.000 1.174 176 F CB 0.484 39.390 39.000 -0.156 0.000 1.860 176 F HN 0.078 nan 8.300 nan 0.000 0.615 177 T N -1.401 113.048 114.554 -0.176 0.000 2.918 177 T HA 0.371 4.767 4.350 0.076 0.000 0.283 177 T C 0.408 174.989 174.700 -0.198 0.000 1.001 177 T CA -0.271 61.736 62.100 -0.155 0.000 1.041 177 T CB 1.288 70.109 68.868 -0.080 0.000 1.028 177 T HN 0.456 nan 8.240 nan 0.000 0.511 178 N N -1.364 117.268 118.700 -0.113 0.000 2.747 178 N HA -0.182 4.604 4.740 0.076 0.000 0.249 178 N C -0.983 174.479 175.510 -0.080 0.000 1.107 178 N CA 0.544 53.547 53.050 -0.078 0.000 0.707 178 N CB -1.874 36.569 38.487 -0.074 0.000 1.054 178 N HN 0.655 nan 8.380 nan 0.000 0.555 179 F N 1.512 121.323 119.950 -0.231 0.000 2.404 179 F HA 0.357 4.934 4.527 0.084 0.000 0.345 179 F C 0.232 176.090 175.800 0.097 0.000 1.110 179 F CA -1.081 56.834 58.000 -0.143 0.000 1.130 179 F CB 0.787 39.669 39.000 -0.196 0.000 1.129 179 F HN -0.038 nan 8.300 nan 0.000 0.500 180 D N 8.497 128.421 120.400 -0.793 0.000 2.396 180 D HA 0.239 4.925 4.640 0.076 0.000 0.225 180 D C -1.736 174.200 176.300 -0.606 0.000 1.121 180 D CA -2.188 51.538 54.000 -0.457 0.000 0.853 180 D CB 1.758 42.393 40.800 -0.275 0.000 1.043 180 D HN 0.329 nan 8.370 nan 0.000 0.500 181 P HA -0.052 nan 4.420 nan 0.000 0.230 181 P C 1.007 178.350 177.300 0.071 0.000 1.158 181 P CA 0.305 63.429 63.100 0.040 0.000 0.769 181 P CB 0.488 32.197 31.700 0.016 0.000 0.807 182 R N -0.136 120.414 120.500 0.083 0.000 2.193 182 R HA -0.002 4.384 4.340 0.076 0.000 0.229 182 R C 2.432 178.751 176.300 0.032 0.000 1.110 182 R CA 1.208 57.372 56.100 0.107 0.000 0.988 182 R CB -0.904 29.441 30.300 0.075 0.000 0.871 182 R HN 0.239 nan 8.270 nan 0.000 0.458 183 G N 0.259 109.044 108.800 -0.024 0.000 2.744 183 G HA2 -0.085 3.920 3.960 0.076 0.000 0.211 183 G HA3 -0.085 3.920 3.960 0.076 0.000 0.211 183 G C 1.111 176.049 174.900 0.063 0.000 1.143 183 G CA 0.095 45.195 45.100 0.001 0.000 0.788 183 G HN 0.176 nan 8.290 nan 0.000 0.534 184 L N 0.123 121.394 121.223 0.080 0.000 2.693 184 L HA 0.398 4.784 4.340 0.076 0.000 0.235 184 L C 0.296 177.206 176.870 0.067 0.000 1.127 184 L CA -0.192 54.710 54.840 0.104 0.000 0.914 184 L CB 0.171 42.288 42.059 0.097 0.000 1.193 184 L HN 0.043 nan 8.230 nan 0.000 0.502 185 L N 1.825 123.078 121.223 0.051 0.000 2.312 185 L HA 0.397 4.783 4.340 0.076 0.000 0.281 185 L C -1.882 174.997 176.870 0.015 0.000 1.070 185 L CA -1.848 53.009 54.840 0.027 0.000 0.805 185 L CB 0.790 42.855 42.059 0.011 0.000 1.174 185 L HN -0.140 nan 8.230 nan 0.000 0.434 186 P HA 0.044 nan 4.420 nan 0.000 0.274 186 P C 0.213 177.501 177.300 -0.019 0.000 1.256 186 P CA -0.441 62.657 63.100 -0.004 0.000 0.795 186 P CB 0.995 32.690 31.700 -0.008 0.000 1.038 187 E N 0.315 120.501 120.200 -0.023 0.000 2.051 187 E HA -0.106 4.289 4.350 0.076 0.000 0.192 187 E C 0.560 177.133 176.600 -0.045 0.000 0.991 187 E CA 0.772 57.154 56.400 -0.031 0.000 0.799 187 E CB -0.085 29.597 29.700 -0.030 0.000 0.748 187 E HN 0.390 nan 8.360 nan 0.000 0.449 188 S N -0.747 114.917 115.700 -0.059 0.000 2.616 188 S HA 0.275 4.791 4.470 0.076 0.000 0.277 188 S C 0.500 175.058 174.600 -0.071 0.000 1.234 188 S CA -0.714 57.438 58.200 -0.079 0.000 1.028 188 S CB 1.152 64.277 63.200 -0.125 0.000 0.988 188 S HN 0.345 nan 8.310 nan 0.000 0.522 189 L N 2.130 123.320 121.223 -0.055 0.000 2.728 189 L HA 0.285 4.670 4.340 0.076 0.000 0.238 189 L C -0.252 176.651 176.870 0.055 0.000 1.143 189 L CA -0.245 54.592 54.840 -0.004 0.000 0.937 189 L CB 0.022 42.086 42.059 0.007 0.000 1.225 189 L HN 0.560 nan 8.230 nan 0.000 0.507 190 D N 1.747 122.096 120.400 -0.085 0.000 2.583 190 D HA 0.052 4.738 4.640 0.076 0.000 0.232 190 D C -0.524 175.697 176.300 -0.133 0.000 1.128 190 D CA 1.027 54.913 54.000 -0.191 0.000 0.859 190 D CB 0.318 40.763 40.800 -0.592 0.000 1.169 190 D HN 0.143 nan 8.370 nan 0.000 0.481 191 Y N -0.380 119.867 120.300 -0.087 0.000 2.544 191 Y HA 0.513 5.109 4.550 0.076 0.000 0.342 191 Y C -1.206 174.629 175.900 -0.109 0.000 1.062 191 Y CA -1.529 56.498 58.100 -0.122 0.000 1.023 191 Y CB 0.678 39.120 38.460 -0.030 0.000 1.308 191 Y HN 0.224 nan 8.280 nan 0.000 0.457 192 W N 1.562 123.098 121.300 0.394 0.000 2.359 192 W HA 0.628 5.333 4.660 0.074 0.000 0.344 192 W C -0.360 176.415 176.519 0.427 0.000 1.170 192 W CA -0.569 56.958 57.345 0.303 0.000 1.296 192 W CB 1.995 31.595 29.460 0.232 0.000 1.197 192 W HN 0.735 nan 8.180 nan 0.000 0.618 193 T N 1.653 116.560 114.554 0.589 0.000 2.956 193 T HA 0.576 4.972 4.350 0.076 0.000 0.312 193 T C -1.795 173.178 174.700 0.454 0.000 1.151 193 T CA -0.314 62.060 62.100 0.456 0.000 1.024 193 T CB 1.174 70.265 68.868 0.371 0.000 1.140 193 T HN 0.344 nan 8.240 nan 0.000 0.473 194 Y N 1.935 122.369 120.300 0.223 0.000 2.641 194 Y HA 0.758 5.353 4.550 0.075 0.000 0.333 194 Y C -3.291 172.739 175.900 0.216 0.000 1.174 194 Y CA -2.405 55.806 58.100 0.185 0.000 1.057 194 Y CB 0.618 39.175 38.460 0.162 0.000 1.322 194 Y HN 0.402 nan 8.280 nan 0.000 0.457 195 P HA 0.504 nan 4.420 nan 0.000 0.286 195 P C -0.468 176.891 177.300 0.100 0.000 1.269 195 P CA 0.424 63.552 63.100 0.047 0.000 0.787 195 P CB 1.926 33.691 31.700 0.108 0.000 0.920 196 G N 1.866 110.721 108.800 0.092 0.000 3.003 196 G HA2 0.620 4.625 3.960 0.076 0.000 0.243 196 G HA3 0.620 4.625 3.960 0.076 0.000 0.243 196 G C -0.917 174.153 174.900 0.282 0.000 1.176 196 G CA -0.413 44.864 45.100 0.296 0.000 0.812 196 G HN 0.615 nan 8.290 nan 0.000 0.584 197 S N -1.221 114.729 115.700 0.416 0.000 2.709 197 S HA 0.727 5.243 4.470 0.076 0.000 0.302 197 S C -0.172 174.636 174.600 0.347 0.000 1.127 197 S CA -0.748 57.618 58.200 0.277 0.000 0.905 197 S CB 1.138 64.466 63.200 0.212 0.000 1.151 197 S HN 0.642 nan 8.310 nan 0.000 0.510 198 L N 1.458 122.784 121.223 0.171 0.000 2.506 198 L HA 0.175 4.560 4.340 0.076 0.000 0.281 198 L C 1.671 178.681 176.870 0.234 0.000 1.228 198 L CA 0.133 55.080 54.840 0.178 0.000 0.850 198 L CB 0.040 42.122 42.059 0.038 0.000 1.110 198 L HN 1.074 nan 8.230 nan 0.000 0.496 199 T N -3.467 111.269 114.554 0.303 0.000 3.069 199 T HA 0.112 4.507 4.350 0.076 0.000 0.252 199 T C 0.490 175.335 174.700 0.243 0.000 1.053 199 T CA 0.124 62.404 62.100 0.301 0.000 0.964 199 T CB -0.194 68.882 68.868 0.347 0.000 1.005 199 T HN 0.741 nan 8.240 nan 0.000 0.532 200 T N -0.741 113.833 114.554 0.035 0.000 2.907 200 T HA 0.622 5.017 4.350 0.076 0.000 0.292 200 T C -3.427 170.942 174.700 -0.550 0.000 1.043 200 T CA -2.493 59.420 62.100 -0.312 0.000 1.003 200 T CB 1.596 70.207 68.868 -0.429 0.000 1.084 200 T HN -0.257 nan 8.240 nan 0.000 0.483 201 P HA 0.148 nan 4.420 nan 0.000 0.260 201 P C -1.811 174.965 177.300 -0.874 0.000 1.185 201 P CA -0.714 61.697 63.100 -1.148 0.000 0.763 201 P CB 0.038 30.928 31.700 -1.351 0.000 0.776 202 P HA 0.244 nan 4.420 nan 0.000 0.280 202 P C 0.064 177.077 177.300 -0.477 0.000 1.431 202 P CA -0.147 62.413 63.100 -0.900 0.000 1.058 202 P CB 0.312 31.801 31.700 -0.352 0.000 1.521 203 L N -1.729 119.294 121.223 -0.333 0.000 3.865 203 L HA -0.203 4.183 4.340 0.076 0.000 0.408 203 L C 0.133 176.989 176.870 -0.024 0.000 1.209 203 L CA 0.120 54.896 54.840 -0.108 0.000 0.940 203 L CB -2.261 39.777 42.059 -0.036 0.000 1.971 203 L HN 0.097 nan 8.230 nan 0.000 0.899 204 L N 0.914 122.104 121.223 -0.055 0.000 2.490 204 L HA 0.008 4.394 4.340 0.076 0.000 0.274 204 L C 1.282 178.156 176.870 0.006 0.000 1.201 204 L CA 0.436 55.259 54.840 -0.029 0.000 0.869 204 L CB 0.186 42.201 42.059 -0.074 0.000 1.123 204 L HN 0.167 nan 8.230 nan 0.000 0.484 205 E N 2.844 123.058 120.200 0.023 0.000 1.979 205 E HA 0.058 4.454 4.350 0.076 0.000 0.285 205 E C 0.238 176.845 176.600 0.013 0.000 1.188 205 E CA -0.226 56.203 56.400 0.048 0.000 1.214 205 E CB 0.025 29.765 29.700 0.066 0.000 1.210 205 E HN 0.720 nan 8.360 nan 0.000 0.477 206 C N -1.163 118.128 119.300 -0.015 0.000 3.240 206 C HA 0.410 4.916 4.460 0.076 0.000 0.271 206 C C 0.379 175.338 174.990 -0.052 0.000 1.534 206 C CA -0.663 58.327 59.018 -0.047 0.000 1.796 206 C CB -0.959 26.718 27.740 -0.105 0.000 2.892 206 C HN 0.153 nan 8.230 nan 0.000 0.566 207 V N 2.164 122.037 119.914 -0.068 0.000 2.417 207 V HA 0.437 4.602 4.120 0.076 0.000 0.291 207 V C 0.117 176.088 176.094 -0.206 0.000 1.024 207 V CA 0.344 62.519 62.300 -0.208 0.000 0.861 207 V CB 1.749 33.341 31.823 -0.386 0.000 0.985 207 V HN 0.457 nan 8.190 nan 0.000 0.436 208 T N 4.695 119.101 114.554 -0.247 0.000 2.729 208 T HA 0.284 4.680 4.350 0.076 0.000 0.296 208 T C -0.557 173.921 174.700 -0.371 0.000 0.928 208 T CA 0.056 62.006 62.100 -0.249 0.000 1.045 208 T CB 0.160 68.897 68.868 -0.219 0.000 0.902 208 T HN 0.578 nan 8.240 nan 0.000 0.500 209 W N 3.639 124.725 121.300 -0.357 0.000 2.361 209 W HA 0.564 5.268 4.660 0.072 0.000 0.309 209 W C -0.151 176.240 176.519 -0.214 0.000 1.122 209 W CA -0.786 56.356 57.345 -0.338 0.000 1.208 209 W CB 0.669 29.788 29.460 -0.568 0.000 1.246 209 W HN 0.465 nan 8.180 nan 0.000 0.490 210 I N 5.207 125.813 120.570 0.060 0.000 2.437 210 I HA 0.214 4.430 4.170 0.076 0.000 0.279 210 I C -0.721 175.455 176.117 0.098 0.000 1.028 210 I CA -0.863 60.435 61.300 -0.004 0.000 1.142 210 I CB 0.739 38.556 38.000 -0.305 0.000 1.266 210 I HN -0.075 nan 8.210 nan 0.000 0.461 211 V N 7.052 127.098 119.914 0.220 0.000 2.347 211 V HA 0.364 4.530 4.120 0.076 0.000 0.280 211 V C 0.367 176.599 176.094 0.229 0.000 1.021 211 V CA -0.612 61.783 62.300 0.159 0.000 0.847 211 V CB 1.535 33.427 31.823 0.115 0.000 0.990 211 V HN 0.498 nan 8.190 nan 0.000 0.444 212 L N 4.430 125.699 121.223 0.077 0.000 2.416 212 L HA 0.277 4.663 4.340 0.076 0.000 0.272 212 L C 1.690 178.607 176.870 0.078 0.000 1.161 212 L CA -0.029 54.838 54.840 0.044 0.000 0.845 212 L CB 0.479 42.537 42.059 -0.001 0.000 1.119 212 L HN 0.705 nan 8.230 nan 0.000 0.464 213 K N 2.512 122.811 120.400 -0.169 0.000 2.062 213 K HA -0.100 4.265 4.320 0.076 0.000 0.205 213 K C 0.674 177.300 176.600 0.043 0.000 1.051 213 K CA 0.813 56.978 56.287 -0.203 0.000 0.941 213 K CB 0.222 32.297 32.500 -0.709 0.000 0.719 213 K HN 0.673 nan 8.250 nan 0.000 0.440 214 E N 2.073 122.243 120.200 -0.050 0.000 2.257 214 E HA 0.143 4.538 4.350 0.076 0.000 0.278 214 E C -2.428 174.192 176.600 0.034 0.000 1.049 214 E CA -2.381 54.012 56.400 -0.012 0.000 0.876 214 E CB 1.065 30.730 29.700 -0.060 0.000 1.035 214 E HN 0.063 nan 8.360 nan 0.000 0.419 215 P HA 0.144 nan 4.420 nan 0.000 0.277 215 P C -0.569 176.749 177.300 0.029 0.000 1.240 215 P CA -0.264 62.843 63.100 0.012 0.000 0.798 215 P CB 0.543 32.211 31.700 -0.053 0.000 0.979 216 I N -1.893 118.701 120.570 0.041 0.000 2.612 216 I HA 0.477 4.692 4.170 0.076 0.000 0.295 216 I C -0.313 175.836 176.117 0.053 0.000 1.011 216 I CA -0.242 61.087 61.300 0.049 0.000 1.326 216 I CB 1.231 39.270 38.000 0.065 0.000 1.427 216 I HN 0.047 nan 8.210 nan 0.000 0.537 217 S N 4.493 120.218 115.700 0.042 0.000 2.480 217 S HA 0.590 5.106 4.470 0.076 0.000 0.286 217 S C -0.160 174.448 174.600 0.013 0.000 1.180 217 S CA -0.716 57.504 58.200 0.033 0.000 1.075 217 S CB 1.519 64.735 63.200 0.028 0.000 0.996 217 S HN 0.629 nan 8.310 nan 0.000 0.487 218 V N 0.963 120.870 119.914 -0.013 0.000 2.864 218 V HA 0.842 5.007 4.120 0.076 0.000 0.314 218 V C 0.220 176.273 176.094 -0.069 0.000 1.073 218 V CA -1.152 61.110 62.300 -0.062 0.000 0.956 218 V CB 1.536 33.269 31.823 -0.150 0.000 1.023 218 V HN 0.851 nan 8.190 nan 0.000 0.435 219 S N 1.896 117.550 115.700 -0.077 0.000 2.585 219 S HA 0.187 4.702 4.470 0.076 0.000 0.273 219 S C 1.439 175.983 174.600 -0.093 0.000 1.339 219 S CA 0.193 58.353 58.200 -0.066 0.000 1.028 219 S CB 1.089 64.258 63.200 -0.052 0.000 0.906 219 S HN 1.867 nan 8.310 nan 0.000 0.528 220 S N 1.626 117.287 115.700 -0.065 0.000 2.383 220 S HA -0.198 4.317 4.470 0.076 0.000 0.229 220 S C 1.366 175.917 174.600 -0.082 0.000 1.030 220 S CA 1.348 59.509 58.200 -0.066 0.000 1.002 220 S CB -0.893 62.286 63.200 -0.036 0.000 0.829 220 S HN 0.824 nan 8.310 nan 0.000 0.467 221 E N 1.698 121.856 120.200 -0.069 0.000 2.110 221 E HA -0.116 4.279 4.350 0.076 0.000 0.193 221 E C 2.417 178.958 176.600 -0.099 0.000 0.988 221 E CA 1.535 57.895 56.400 -0.066 0.000 0.804 221 E CB -0.356 29.316 29.700 -0.046 0.000 0.745 221 E HN 0.705 nan 8.360 nan 0.000 0.458 222 Q N -0.081 119.636 119.800 -0.138 0.000 2.046 222 Q HA -0.101 4.284 4.340 0.076 0.000 0.200 222 Q C 2.283 178.061 176.000 -0.370 0.000 0.975 222 Q CA 1.477 57.157 55.803 -0.206 0.000 0.836 222 Q CB -0.024 28.579 28.738 -0.224 0.000 0.896 222 Q HN 0.190 nan 8.270 nan 0.000 0.428 223 V N 1.177 120.834 119.914 -0.428 0.000 2.427 223 V HA -0.222 3.943 4.120 0.076 0.000 0.248 223 V C 2.203 178.148 176.094 -0.250 0.000 1.051 223 V CA 1.072 63.052 62.300 -0.534 0.000 1.048 223 V CB -0.481 31.141 31.823 -0.336 0.000 0.666 223 V HN 0.379 nan 8.190 nan 0.000 0.456 224 L N 0.176 121.317 121.223 -0.137 0.000 2.079 224 L HA -0.173 4.212 4.340 0.076 0.000 0.210 224 L C 2.435 179.281 176.870 -0.040 0.000 1.081 224 L CA 1.986 56.793 54.840 -0.056 0.000 0.752 224 L CB -1.091 40.945 42.059 -0.039 0.000 0.896 224 L HN 0.432 nan 8.230 nan 0.000 0.433 225 K N -1.484 118.886 120.400 -0.050 0.000 2.228 225 K HA -0.112 4.253 4.320 0.076 0.000 0.202 225 K C 2.051 178.635 176.600 -0.027 0.000 1.051 225 K CA 0.569 56.836 56.287 -0.033 0.000 0.960 225 K CB -0.138 32.340 32.500 -0.038 0.000 0.743 225 K HN 0.053 nan 8.250 nan 0.000 0.458 226 F N 1.906 121.606 119.950 -0.417 0.000 2.115 226 F HA -0.189 4.392 4.527 0.091 0.000 0.300 226 F C 2.047 177.589 175.800 -0.429 0.000 1.092 226 F CA 1.420 58.993 58.000 -0.712 0.000 1.245 226 F CB -0.419 37.850 39.000 -1.219 0.000 0.995 226 F HN -0.048 nan 8.300 nan 0.000 0.481 227 R N -0.208 120.288 120.500 -0.008 0.000 2.313 227 R HA -0.003 4.382 4.340 0.076 0.000 0.199 227 R C 1.632 177.996 176.300 0.106 0.000 0.958 227 R CA 0.257 56.459 56.100 0.170 0.000 1.047 227 R CB -0.078 30.318 30.300 0.160 0.000 0.955 227 R HN 0.262 nan 8.270 nan 0.000 0.481 228 K N 0.218 120.638 120.400 0.033 0.000 2.379 228 K HA 0.136 4.502 4.320 0.076 0.000 0.194 228 K C 0.436 177.037 176.600 0.001 0.000 1.031 228 K CA 0.060 56.353 56.287 0.010 0.000 1.037 228 K CB 0.346 32.835 32.500 -0.018 0.000 0.824 228 K HN 0.078 nan 8.250 nan 0.000 0.516 229 L N 1.424 122.651 121.223 0.008 0.000 2.479 229 L HA -0.001 4.384 4.340 0.076 0.000 0.270 229 L C 0.120 176.983 176.870 -0.013 0.000 1.236 229 L CA 0.273 55.116 54.840 0.005 0.000 0.823 229 L CB 0.222 42.324 42.059 0.072 0.000 1.098 229 L HN 0.155 nan 8.230 nan 0.000 0.500 230 N N -0.294 118.396 118.700 -0.017 0.000 2.269 230 N HA 0.259 5.044 4.740 0.076 0.000 0.304 230 N C -0.074 175.446 175.510 0.017 0.000 1.072 230 N CA -0.712 52.331 53.050 -0.012 0.000 0.802 230 N CB 1.719 40.226 38.487 0.034 0.000 1.348 230 N HN 0.357 nan 8.380 nan 0.000 0.484 231 F N 0.670 120.645 119.950 0.041 0.000 2.293 231 F HA -0.021 4.530 4.527 0.040 0.000 0.297 231 F C 1.651 177.447 175.800 -0.006 0.000 1.089 231 F CA 0.314 58.315 58.000 0.001 0.000 1.377 231 F CB -0.192 38.788 39.000 -0.035 0.000 1.051 231 F HN 0.496 nan 8.300 nan 0.000 0.511 232 N N 0.623 119.447 118.700 0.206 0.000 2.381 232 N HA 0.192 4.978 4.740 0.076 0.000 0.254 232 N C 0.435 175.994 175.510 0.083 0.000 1.264 232 N CA 0.257 53.375 53.050 0.112 0.000 0.942 232 N CB 0.646 39.185 38.487 0.087 0.000 1.190 232 N HN 0.093 nan 8.380 nan 0.000 0.495 233 G N -0.929 107.907 108.800 0.060 0.000 2.477 233 G HA2 0.150 4.156 3.960 0.076 0.000 0.304 233 G HA3 0.150 4.156 3.960 0.076 0.000 0.304 233 G C -0.474 174.447 174.900 0.036 0.000 1.175 233 G CA -0.615 44.513 45.100 0.047 0.000 0.907 233 G HN 0.758 nan 8.290 nan 0.000 0.509 234 E N -0.503 119.713 120.200 0.027 0.000 2.529 234 E HA 0.283 4.679 4.350 0.076 0.000 0.259 234 E C 1.341 177.953 176.600 0.019 0.000 0.966 234 E CA 0.999 57.410 56.400 0.020 0.000 0.937 234 E CB -0.107 29.601 29.700 0.013 0.000 0.923 234 E HN 1.153 nan 8.360 nan 0.000 0.468 235 G N 3.471 112.281 108.800 0.017 0.000 2.176 235 G HA2 -0.280 3.726 3.960 0.076 0.000 0.253 235 G HA3 -0.280 3.726 3.960 0.076 0.000 0.253 235 G C -0.122 174.789 174.900 0.018 0.000 0.979 235 G CA 0.449 45.558 45.100 0.016 0.000 0.641 235 G HN 0.607 nan 8.290 nan 0.000 0.530 236 E N 0.490 120.704 120.200 0.024 0.000 2.232 236 E HA 0.501 4.897 4.350 0.076 0.000 0.264 236 E C -2.559 174.058 176.600 0.029 0.000 0.973 236 E CA -2.287 54.128 56.400 0.025 0.000 0.849 236 E CB 0.927 30.644 29.700 0.029 0.000 1.198 236 E HN 0.067 nan 8.360 nan 0.000 0.407 237 P HA -0.087 nan 4.420 nan 0.000 0.262 237 P C -0.767 176.559 177.300 0.043 0.000 1.182 237 P CA 0.392 63.511 63.100 0.032 0.000 0.761 237 P CB 0.308 32.025 31.700 0.028 0.000 0.795 238 E N 3.174 123.400 120.200 0.044 0.000 2.328 238 E HA -0.018 4.378 4.350 0.076 0.000 0.265 238 E C -0.599 176.045 176.600 0.074 0.000 1.057 238 E CA -0.013 56.419 56.400 0.053 0.000 0.916 238 E CB 0.132 29.857 29.700 0.042 0.000 0.993 238 E HN 0.367 nan 8.360 nan 0.000 0.446 239 E N 5.179 125.442 120.200 0.105 0.000 2.102 239 E HA 0.211 4.606 4.350 0.076 0.000 0.263 239 E C -0.427 176.266 176.600 0.155 0.000 0.894 239 E CA -0.523 55.973 56.400 0.160 0.000 0.746 239 E CB 1.189 31.022 29.700 0.222 0.000 1.129 239 E HN 0.518 nan 8.360 nan 0.000 0.416 240 L N 3.186 124.470 121.223 0.102 0.000 2.525 240 L HA 0.037 4.422 4.340 0.076 0.000 0.278 240 L C 0.656 177.432 176.870 -0.157 0.000 1.218 240 L CA 0.393 55.246 54.840 0.023 0.000 0.878 240 L CB 0.178 42.275 42.059 0.062 0.000 1.127 240 L HN 0.563 nan 8.230 nan 0.000 0.492 241 M N 6.314 125.681 119.600 -0.388 0.000 2.557 241 M HA 0.331 4.857 4.480 0.076 0.000 0.328 241 M C -0.765 175.319 176.300 -0.360 0.000 1.423 241 M CA -0.336 54.336 55.300 -1.046 0.000 1.418 241 M CB -0.100 32.098 32.600 -0.670 0.000 1.381 241 M HN 0.452 nan 8.290 nan 0.000 0.467 242 V N 0.903 120.635 119.914 -0.303 0.000 3.049 242 V HA 0.564 4.729 4.120 0.076 0.000 0.309 242 V C -0.408 175.668 176.094 -0.029 0.000 1.148 242 V CA -0.928 61.350 62.300 -0.035 0.000 0.990 242 V CB 1.950 33.878 31.823 0.176 0.000 1.039 242 V HN 0.744 nan 8.190 nan 0.000 0.430 243 D N 2.297 122.717 120.400 0.033 0.000 2.699 243 D HA -0.153 4.533 4.640 0.076 0.000 0.239 243 D C 0.267 176.389 176.300 -0.296 0.000 1.136 243 D CA 1.337 55.426 54.000 0.148 0.000 0.668 243 D CB -0.851 40.034 40.800 0.141 0.000 1.060 243 D HN 1.066 nan 8.370 nan 0.000 0.429 244 N N 0.357 118.791 118.700 -0.443 0.000 2.802 244 N HA 0.042 4.828 4.740 0.076 0.000 0.288 244 N C -0.072 175.092 175.510 -0.577 0.000 1.268 244 N CA -0.537 51.826 53.050 -1.145 0.000 1.035 244 N CB -0.428 37.612 38.487 -0.744 0.000 1.353 244 N HN 0.428 nan 8.380 nan 0.000 0.522 245 W N -0.376 120.755 121.300 -0.281 0.000 2.736 245 W HA 0.534 5.239 4.660 0.074 0.000 0.335 245 W C -0.393 176.272 176.519 0.244 0.000 1.059 245 W CA -1.114 56.265 57.345 0.057 0.000 1.226 245 W CB 0.697 30.186 29.460 0.049 0.000 1.416 245 W HN -0.143 nan 8.180 nan 0.000 0.505 246 R N 3.264 124.019 120.500 0.425 0.000 2.357 246 R HA 0.412 4.798 4.340 0.076 0.000 0.296 246 R C -2.263 174.216 176.300 0.298 0.000 1.052 246 R CA -1.368 54.893 56.100 0.267 0.000 0.988 246 R CB 1.099 31.604 30.300 0.342 0.000 1.025 246 R HN 0.113 nan 8.270 nan 0.000 0.469 247 P HA 0.083 nan 4.420 nan 0.000 0.274 247 P C -1.151 176.225 177.300 0.127 0.000 1.246 247 P CA -0.275 62.984 63.100 0.265 0.000 0.795 247 P CB 0.732 32.503 31.700 0.119 0.000 1.006 248 A N 1.928 124.807 122.820 0.097 0.000 2.540 248 A HA 0.119 4.485 4.320 0.076 0.000 0.239 248 A C 0.196 177.781 177.584 0.002 0.000 1.061 248 A CA 0.382 52.425 52.037 0.010 0.000 0.758 248 A CB -0.452 18.545 19.000 -0.005 0.000 0.991 248 A HN 0.395 nan 8.150 nan 0.000 0.502 249 Q N 0.894 120.685 119.800 -0.015 0.000 2.297 249 Q HA 0.469 4.854 4.340 0.076 0.000 0.269 249 Q C -2.545 173.448 176.000 -0.011 0.000 1.051 249 Q CA -2.154 53.650 55.803 0.002 0.000 0.869 249 Q CB 0.340 29.098 28.738 0.033 0.000 1.346 249 Q HN 0.472 nan 8.270 nan 0.000 0.457 250 P HA -0.050 nan 4.420 nan 0.000 0.262 250 P C 0.536 177.833 177.300 -0.004 0.000 1.182 250 P CA -0.012 63.084 63.100 -0.007 0.000 0.761 250 P CB 0.437 32.138 31.700 0.002 0.000 0.795 251 L N 3.783 124.991 121.223 -0.025 0.000 2.141 251 L HA -0.103 4.282 4.340 0.076 0.000 0.209 251 L C 0.937 177.813 176.870 0.009 0.000 1.094 251 L CA 1.638 56.459 54.840 -0.031 0.000 0.763 251 L CB -0.649 41.373 42.059 -0.062 0.000 0.908 251 L HN 0.321 nan 8.230 nan 0.000 0.437 252 K N -0.652 119.754 120.400 0.010 0.000 2.009 252 K HA -0.311 4.055 4.320 0.076 0.000 0.262 252 K C 0.350 176.966 176.600 0.027 0.000 1.647 252 K CA 1.644 57.944 56.287 0.022 0.000 0.655 252 K CB -1.709 30.813 32.500 0.037 0.000 0.797 252 K HN 0.350 nan 8.250 nan 0.000 0.855 253 N N 2.491 121.213 118.700 0.037 0.000 3.167 253 N HA 0.064 4.850 4.740 0.076 0.000 0.318 253 N C -0.282 175.261 175.510 0.054 0.000 1.268 253 N CA 0.402 53.475 53.050 0.039 0.000 1.197 253 N CB -0.063 38.447 38.487 0.039 0.000 1.464 253 N HN 0.155 nan 8.380 nan 0.000 0.555 254 R N -0.026 120.506 120.500 0.054 0.000 2.795 254 R HA 0.415 4.800 4.340 0.076 0.000 0.275 254 R C -0.786 175.547 176.300 0.056 0.000 0.981 254 R CA -0.787 55.360 56.100 0.078 0.000 0.917 254 R CB 2.046 32.420 30.300 0.125 0.000 1.202 254 R HN 0.201 nan 8.270 nan 0.000 0.469 255 Q N 2.074 121.921 119.800 0.078 0.000 2.337 255 Q HA 0.438 4.823 4.340 0.076 0.000 0.270 255 Q C -1.141 174.916 176.000 0.096 0.000 1.043 255 Q CA -0.624 55.214 55.803 0.059 0.000 0.794 255 Q CB 1.797 30.566 28.738 0.051 0.000 1.281 255 Q HN 0.527 nan 8.270 nan 0.000 0.446 256 I N 3.829 124.436 120.570 0.062 0.000 2.342 256 I HA 0.273 4.489 4.170 0.076 0.000 0.291 256 I C -0.275 175.923 176.117 0.135 0.000 1.010 256 I CA -0.322 61.047 61.300 0.116 0.000 1.308 256 I CB 1.023 39.024 38.000 0.002 0.000 1.400 256 I HN 0.373 nan 8.210 nan 0.000 0.488 257 K N 5.228 125.739 120.400 0.186 0.000 2.138 257 K HA 0.762 5.127 4.320 0.076 0.000 0.263 257 K C -0.571 176.115 176.600 0.142 0.000 0.965 257 K CA -0.656 55.701 56.287 0.116 0.000 0.868 257 K CB 2.050 34.592 32.500 0.069 0.000 1.083 257 K HN 0.655 nan 8.250 nan 0.000 0.443 258 A N 0.772 123.584 122.820 -0.013 0.000 2.324 258 A HA 0.285 4.651 4.320 0.076 0.000 0.330 258 A C 0.730 178.094 177.584 -0.367 0.000 1.165 258 A CA -0.614 51.262 52.037 -0.267 0.000 0.813 258 A CB 0.952 19.616 19.000 -0.559 0.000 1.197 258 A HN 0.793 nan 8.150 nan 0.000 0.484 259 S N 0.793 116.164 115.700 -0.548 0.000 2.558 259 S HA 0.258 4.774 4.470 0.076 0.000 0.217 259 S C 0.428 175.031 174.600 0.005 0.000 0.975 259 S CA 0.475 58.403 58.200 -0.452 0.000 0.912 259 S CB -0.693 61.792 63.200 -1.191 0.000 0.776 259 S HN 0.904 nan 8.310 nan 0.000 0.526 260 F N 0.261 120.167 119.950 -0.073 0.000 2.914 260 F HA 0.851 5.423 4.527 0.075 0.000 0.379 260 F C -0.038 175.677 175.800 -0.141 0.000 1.324 260 F CA -1.500 56.436 58.000 -0.107 0.000 1.112 260 F CB 0.475 39.362 39.000 -0.189 0.000 1.574 260 F HN -0.263 nan 8.300 nan 0.000 0.483 261 K N 0.000 120.393 120.400 -0.012 0.000 2.780 261 K HA 0.000 4.365 4.320 0.076 0.000 0.191 261 K CA 0.000 56.183 56.287 -0.173 0.000 0.838 261 K CB 0.000 32.287 32.500 -0.355 0.000 1.064 261 K HN 0.000 nan 8.250 nan 0.000 0.543