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 1kqs_1_H DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.652 176.600 0.087 0.000 0.988 1 K CA 0.000 56.336 56.287 0.082 0.000 0.838 1 K CB 0.000 32.589 32.500 0.148 0.000 1.064 2 P HA 0.162 nan 4.420 nan 0.000 0.274 2 P C 0.826 178.184 177.300 0.098 0.000 1.231 2 P CA -0.364 62.772 63.100 0.060 0.000 0.790 2 P CB 0.575 32.290 31.700 0.026 0.000 0.951 3 G N 1.007 109.853 108.800 0.076 0.000 2.471 3 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.219 3 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.219 3 G C 1.403 176.341 174.900 0.063 0.000 1.125 3 G CA 0.643 45.800 45.100 0.095 0.000 0.775 3 G HN 0.604 nan 8.290 nan 0.000 0.548 4 A N 0.931 123.762 122.820 0.018 0.000 1.958 4 A HA -0.128 4.192 4.320 -0.000 0.000 0.221 4 A C 2.401 179.936 177.584 -0.081 0.000 1.178 4 A CA 1.939 53.962 52.037 -0.024 0.000 0.642 4 A CB -0.359 18.623 19.000 -0.030 0.000 0.816 4 A HN 0.430 nan 8.150 nan 0.000 0.453 5 M N -2.775 116.741 119.600 -0.140 0.000 2.319 5 M HA -0.067 4.413 4.480 -0.000 0.000 0.265 5 M C 0.859 176.763 176.300 -0.660 0.000 1.068 5 M CA 1.317 56.352 55.300 -0.442 0.000 1.118 5 M CB -0.030 32.188 32.600 -0.635 0.000 1.395 5 M HN 0.585 nan 8.290 nan 0.000 0.435 6 Y N -1.383 118.921 120.300 0.007 0.000 2.563 6 Y HA 0.227 4.777 4.550 -0.000 0.000 0.250 6 Y C 1.788 177.703 175.900 0.024 0.000 1.126 6 Y CA -0.540 57.573 58.100 0.022 0.000 1.231 6 Y CB -0.066 38.414 38.460 0.035 0.000 1.288 6 Y HN 0.139 nan 8.280 nan 0.000 0.537 7 R N 0.447 121.012 120.500 0.109 0.000 2.316 7 R HA 0.056 4.396 4.340 -0.000 0.000 0.202 7 R C -0.711 175.605 176.300 0.026 0.000 1.029 7 R CA 0.583 56.721 56.100 0.063 0.000 1.018 7 R CB -0.522 29.797 30.300 0.033 0.000 0.888 7 R HN 0.281 nan 8.270 nan 0.000 0.471 8 N N 0.141 118.853 118.700 0.020 0.000 2.456 8 N HA 0.134 4.874 4.740 -0.000 0.000 0.296 8 N C -0.962 174.550 175.510 0.004 0.000 1.102 8 N CA -0.586 52.461 53.050 -0.005 0.000 0.924 8 N CB 1.916 40.393 38.487 -0.017 0.000 1.186 8 N HN -0.071 nan 8.380 nan 0.000 0.492 9 S N 0.257 115.939 115.700 -0.030 0.000 2.704 9 S HA 0.019 4.489 4.470 -0.000 0.000 0.241 9 S C 1.112 175.701 174.600 -0.018 0.000 1.264 9 S CA -0.491 57.684 58.200 -0.042 0.000 1.236 9 S CB -0.448 62.693 63.200 -0.098 0.000 0.928 9 S HN 0.670 nan 8.310 nan 0.000 0.492 10 S N 0.527 116.230 115.700 0.004 0.000 2.478 10 S HA 0.194 4.664 4.470 -0.000 0.000 0.222 10 S C 0.667 175.285 174.600 0.029 0.000 1.008 10 S CA -0.014 58.192 58.200 0.009 0.000 0.928 10 S CB 0.130 63.330 63.200 -0.001 0.000 0.781 10 S HN 0.353 nan 8.310 nan 0.000 0.518 11 K N 1.909 122.346 120.400 0.061 0.000 2.090 11 K HA 0.463 4.783 4.320 -0.000 0.000 0.250 11 K C -2.665 174.010 176.600 0.125 0.000 1.004 11 K CA -2.097 54.246 56.287 0.093 0.000 0.919 11 K CB -0.058 32.517 32.500 0.123 0.000 1.045 11 K HN 0.087 nan 8.250 nan 0.000 0.471 12 P HA -0.008 nan 4.420 nan 0.000 0.271 12 P C -1.222 176.259 177.300 0.302 0.000 1.233 12 P CA -0.193 63.002 63.100 0.158 0.000 0.789 12 P CB 0.451 32.235 31.700 0.139 0.000 0.951 13 A N 1.740 124.716 122.820 0.261 0.000 2.454 13 A HA 0.205 4.525 4.320 -0.000 0.000 0.260 13 A C -1.011 176.878 177.584 0.509 0.000 1.106 13 A CA 0.251 52.518 52.037 0.382 0.000 0.780 13 A CB -0.777 18.333 19.000 0.183 0.000 1.044 13 A HN 0.514 nan 8.150 nan 0.000 0.498 14 Y N 3.190 123.743 120.300 0.423 0.000 2.555 14 Y HA 0.427 4.977 4.550 -0.000 0.000 0.326 14 Y C 0.960 176.915 175.900 0.092 0.000 0.984 14 Y CA -0.114 58.050 58.100 0.107 0.000 1.298 14 Y CB 1.426 39.824 38.460 -0.104 0.000 1.094 14 Y HN 0.750 nan 8.280 nan 0.000 0.500 15 T N 0.051 114.615 114.554 0.015 0.000 3.252 15 T HA 0.250 4.600 4.350 -0.000 0.000 0.295 15 T C 0.129 174.794 174.700 -0.059 0.000 0.897 15 T CA -0.412 61.684 62.100 -0.008 0.000 0.905 15 T CB 0.030 68.961 68.868 0.104 0.000 1.202 15 T HN 0.268 nan 8.240 nan 0.000 0.592 16 R N 2.840 123.313 120.500 -0.046 0.000 2.387 16 R HA 0.313 4.653 4.340 -0.000 0.000 0.321 16 R C 1.091 177.348 176.300 -0.072 0.000 1.174 16 R CA -0.218 55.889 56.100 0.011 0.000 1.002 16 R CB -0.200 30.253 30.300 0.255 0.000 1.028 16 R HN 0.469 nan 8.270 nan 0.000 0.482 17 R N 1.690 122.124 120.500 -0.109 0.000 2.241 17 R HA -0.118 4.222 4.340 -0.000 0.000 0.224 17 R C 1.199 177.394 176.300 -0.174 0.000 1.101 17 R CA 0.921 56.948 56.100 -0.122 0.000 0.995 17 R CB 0.238 30.486 30.300 -0.087 0.000 0.870 17 R HN 0.584 nan 8.270 nan 0.000 0.463 18 E N -0.049 119.967 120.200 -0.307 0.000 2.478 18 E HA -0.165 4.185 4.350 -0.000 0.000 0.198 18 E C 0.423 176.643 176.600 -0.634 0.000 1.046 18 E CA 1.030 57.124 56.400 -0.510 0.000 0.870 18 E CB -0.041 29.238 29.700 -0.702 0.000 0.818 18 E HN 0.541 nan 8.360 nan 0.000 0.527 19 Y N 0.165 120.437 120.300 -0.047 0.000 2.563 19 Y HA 0.417 4.967 4.550 -0.000 0.000 0.250 19 Y C 0.661 176.545 175.900 -0.028 0.000 1.126 19 Y CA -0.510 57.574 58.100 -0.028 0.000 1.231 19 Y CB 0.985 39.437 38.460 -0.014 0.000 1.288 19 Y HN -0.138 nan 8.280 nan 0.000 0.537 20 I N 0.797 121.381 120.570 0.022 0.000 2.498 20 I HA 0.447 4.617 4.170 -0.000 0.000 0.290 20 I C -0.408 175.700 176.117 -0.015 0.000 1.032 20 I CA -0.798 60.496 61.300 -0.009 0.000 1.073 20 I CB 2.083 39.975 38.000 -0.180 0.000 1.251 20 I HN -0.055 nan 8.210 nan 0.000 0.426 21 S N 2.677 118.391 115.700 0.023 0.000 2.667 21 S HA 0.829 5.299 4.470 -0.000 0.000 0.292 21 S C 0.387 175.001 174.600 0.023 0.000 1.126 21 S CA -0.152 58.055 58.200 0.011 0.000 0.881 21 S CB 1.887 65.097 63.200 0.016 0.000 1.132 21 S HN 1.336 nan 8.310 nan 0.000 0.492 22 G N 0.465 109.273 108.800 0.012 0.000 2.198 22 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.257 22 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.257 22 G C -0.205 174.698 174.900 0.006 0.000 1.042 22 G CA 0.129 45.238 45.100 0.015 0.000 0.791 22 G HN 0.902 nan 8.290 nan 0.000 0.502 23 I N 1.202 121.765 120.570 -0.010 0.000 2.352 23 I HA 0.260 4.430 4.170 -0.000 0.000 0.290 23 I C -1.363 174.731 176.117 -0.039 0.000 1.036 23 I CA -1.987 59.295 61.300 -0.029 0.000 1.336 23 I CB 0.759 38.732 38.000 -0.045 0.000 1.407 23 I HN -0.081 nan 8.210 nan 0.000 0.497 24 P HA 0.075 nan 4.420 nan 0.000 0.266 24 P C 0.319 177.567 177.300 -0.086 0.000 1.195 24 P CA -0.148 62.924 63.100 -0.048 0.000 0.768 24 P CB 0.491 32.169 31.700 -0.037 0.000 0.838 25 G N 1.663 110.441 108.800 -0.037 0.000 2.636 25 G HA2 0.177 4.137 3.960 -0.000 0.000 0.246 25 G HA3 0.177 4.137 3.960 -0.000 0.000 0.246 25 G C -0.450 174.412 174.900 -0.063 0.000 1.216 25 G CA -0.504 44.577 45.100 -0.031 0.000 0.854 25 G HN 0.549 nan 8.290 nan 0.000 0.572 26 K N 0.010 120.389 120.400 -0.035 0.000 2.218 26 K HA 0.221 4.541 4.320 -0.000 0.000 0.276 26 K C 0.847 177.580 176.600 0.221 0.000 1.022 26 K CA -0.463 55.843 56.287 0.032 0.000 0.946 26 K CB 0.689 33.214 32.500 0.042 0.000 1.000 26 K HN 0.396 nan 8.250 nan 0.000 0.468 27 K N 2.872 123.545 120.400 0.455 0.000 2.459 27 K HA 0.134 4.454 4.320 -0.000 0.000 0.193 27 K C 0.087 176.730 176.600 0.070 0.000 1.030 27 K CA 0.179 56.568 56.287 0.169 0.000 1.026 27 K CB -0.012 32.492 32.500 0.007 0.000 0.809 27 K HN 0.552 nan 8.250 nan 0.000 0.504 28 I N 1.789 122.399 120.570 0.068 0.000 2.578 28 I HA -0.079 4.091 4.170 -0.000 0.000 0.286 28 I C 1.459 177.570 176.117 -0.010 0.000 1.126 28 I CA -0.388 60.877 61.300 -0.058 0.000 1.380 28 I CB 1.018 38.894 38.000 -0.207 0.000 1.408 28 I HN 0.137 nan 8.210 nan 0.000 0.532 29 A N 6.519 129.325 122.820 -0.024 0.000 1.845 29 A HA -0.101 4.219 4.320 -0.000 0.000 0.215 29 A C 0.807 178.428 177.584 0.061 0.000 1.195 29 A CA 1.340 53.394 52.037 0.028 0.000 0.616 29 A CB -0.079 18.936 19.000 0.026 0.000 0.832 29 A HN 0.806 nan 8.150 nan 0.000 0.443 30 Q N -4.210 115.592 119.800 0.004 0.000 2.501 30 Q HA 0.648 4.988 4.340 -0.000 0.000 0.288 30 Q C -0.709 175.257 176.000 -0.057 0.000 1.051 30 Q CA -0.626 55.236 55.803 0.097 0.000 0.788 30 Q CB 1.321 30.132 28.738 0.122 0.000 1.469 30 Q HN 0.192 nan 8.270 nan 0.000 0.416 31 F N -0.669 119.307 119.950 0.044 0.000 2.680 31 F HA 0.234 4.761 4.527 -0.000 0.000 0.290 31 F C -0.032 175.832 175.800 0.106 0.000 1.114 31 F CA 0.102 58.110 58.000 0.013 0.000 1.333 31 F CB 1.004 39.986 39.000 -0.031 0.000 1.091 31 F HN 0.397 nan 8.300 nan 0.000 0.606 32 D N 1.210 121.791 120.400 0.302 0.000 2.256 32 D HA 0.500 5.140 4.640 -0.000 0.000 0.240 32 D C -0.280 176.157 176.300 0.228 0.000 1.062 32 D CA 0.183 54.339 54.000 0.259 0.000 0.832 32 D CB 2.011 42.944 40.800 0.222 0.000 1.135 32 D HN 0.035 nan 8.370 nan 0.000 0.484 33 M N 0.210 119.975 119.600 0.274 0.000 2.691 33 M HA 0.563 5.043 4.480 -0.000 0.000 0.293 33 M C 0.726 177.129 176.300 0.171 0.000 1.259 33 M CA -0.458 55.002 55.300 0.266 0.000 0.827 33 M CB 2.518 35.369 32.600 0.419 0.000 1.753 33 M HN 0.562 nan 8.290 nan 0.000 0.465 34 G N 0.974 109.767 108.800 -0.011 0.000 2.512 34 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.254 34 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.254 34 G C -0.555 174.187 174.900 -0.265 0.000 1.199 34 G CA -0.535 44.256 45.100 -0.516 0.000 0.941 34 G HN 0.737 nan 8.290 nan 0.000 0.569 35 N N 2.799 121.337 118.700 -0.269 0.000 2.968 35 N HA 0.134 4.874 4.740 -0.000 0.000 0.271 35 N C 1.287 176.798 175.510 0.002 0.000 1.174 35 N CA 0.623 53.624 53.050 -0.081 0.000 1.096 35 N CB 0.060 38.539 38.487 -0.013 0.000 1.403 35 N HN 0.637 nan 8.380 nan 0.000 0.522 36 N N -0.383 118.326 118.700 0.015 0.000 2.521 36 N HA -0.051 4.689 4.740 -0.000 0.000 0.188 36 N C 1.580 177.112 175.510 0.036 0.000 1.146 36 N CA 0.262 53.341 53.050 0.049 0.000 0.893 36 N CB 0.025 38.555 38.487 0.072 0.000 0.975 36 N HN 0.276 nan 8.380 nan 0.000 0.451 37 G N -0.677 108.137 108.800 0.023 0.000 2.430 37 G HA2 0.174 4.134 3.960 -0.000 0.000 0.216 37 G HA3 0.174 4.134 3.960 -0.000 0.000 0.216 37 G C 0.498 175.405 174.900 0.013 0.000 1.146 37 G CA 0.393 45.503 45.100 0.016 0.000 0.793 37 G HN 0.590 nan 8.290 nan 0.000 0.537 38 A N -0.248 122.587 122.820 0.025 0.000 2.279 38 A HA 0.721 5.041 4.320 -0.000 0.000 0.303 38 A C 0.620 178.219 177.584 0.024 0.000 1.108 38 A CA 0.178 52.229 52.037 0.024 0.000 0.830 38 A CB 0.824 19.852 19.000 0.047 0.000 1.106 38 A HN 0.541 nan 8.150 nan 0.000 0.493 39 G N -0.469 108.325 108.800 -0.009 0.000 2.462 39 G HA2 0.547 4.507 3.960 -0.000 0.000 0.319 39 G HA3 0.547 4.507 3.960 -0.000 0.000 0.319 39 G C -2.807 172.054 174.900 -0.066 0.000 1.171 39 G CA -1.637 43.430 45.100 -0.055 0.000 0.920 39 G HN 0.438 nan 8.290 nan 0.000 0.499 40 P HA 0.108 nan 4.420 nan 0.000 0.248 40 P C 0.450 177.688 177.300 -0.103 0.000 1.550 40 P CA 0.448 63.325 63.100 -0.371 0.000 1.252 40 P CB -0.132 31.012 31.700 -0.927 0.000 1.869 41 T N -1.458 113.109 114.554 0.021 0.000 3.275 41 T HA 0.267 4.617 4.350 -0.000 0.000 0.265 41 T C -0.020 174.608 174.700 -0.119 0.000 0.978 41 T CA -0.485 61.575 62.100 -0.067 0.000 0.923 41 T CB -0.669 68.115 68.868 -0.139 0.000 1.126 41 T HN -0.017 nan 8.240 nan 0.000 0.538 42 Y N 1.071 121.395 120.300 0.039 0.000 2.419 42 Y HA 0.469 5.019 4.550 -0.000 0.000 0.328 42 Y C -1.354 174.631 175.900 0.142 0.000 1.162 42 Y CA -2.372 55.801 58.100 0.123 0.000 1.174 42 Y CB 0.966 39.567 38.460 0.235 0.000 1.228 42 Y HN -0.000 nan 8.280 nan 0.000 0.473 43 P HA -0.026 nan 4.420 nan 0.000 0.214 43 P C -0.514 176.908 177.300 0.203 0.000 1.162 43 P CA 1.212 64.418 63.100 0.178 0.000 0.874 43 P CB 0.219 31.995 31.700 0.126 0.000 0.784 44 A N -0.244 122.710 122.820 0.223 0.000 2.303 44 A HA 0.507 4.827 4.320 -0.000 0.000 0.317 44 A C -0.422 177.277 177.584 0.191 0.000 1.149 44 A CA -0.255 51.882 52.037 0.166 0.000 0.822 44 A CB 0.519 19.576 19.000 0.095 0.000 1.131 44 A HN 0.093 nan 8.150 nan 0.000 0.493 45 Q N 2.170 122.025 119.800 0.091 0.000 2.650 45 Q HA 0.510 4.850 4.340 -0.000 0.000 0.239 45 Q C -1.915 174.022 176.000 -0.105 0.000 0.893 45 Q CA -0.312 55.438 55.803 -0.088 0.000 0.755 45 Q CB 1.408 30.181 28.738 0.058 0.000 1.349 45 Q HN 0.567 nan 8.270 nan 0.000 0.461 46 V N 2.655 122.512 119.914 -0.095 0.000 2.713 46 V HA 0.546 4.666 4.120 -0.000 0.000 0.307 46 V C -0.220 176.094 176.094 0.367 0.000 1.052 46 V CA -0.455 61.920 62.300 0.126 0.000 0.967 46 V CB 1.790 33.692 31.823 0.131 0.000 1.019 46 V HN 0.756 nan 8.190 nan 0.000 0.459 47 E N 2.071 122.440 120.200 0.282 0.000 2.367 47 E HA 0.586 4.936 4.350 -0.000 0.000 0.273 47 E C -1.603 174.679 176.600 -0.530 0.000 0.903 47 E CA -1.019 55.279 56.400 -0.171 0.000 0.764 47 E CB 2.759 32.299 29.700 -0.267 0.000 1.252 47 E HN 0.395 nan 8.360 nan 0.000 0.446 48 L N 2.151 122.829 121.223 -0.909 0.000 2.262 48 L HA 0.319 4.659 4.340 -0.000 0.000 0.288 48 L C -1.382 175.317 176.870 -0.286 0.000 1.035 48 L CA -0.629 53.786 54.840 -0.709 0.000 0.820 48 L CB 1.353 42.843 42.059 -0.948 0.000 1.204 48 L HN 0.376 nan 8.230 nan 0.000 0.424 49 V N 6.108 125.931 119.914 -0.151 0.000 2.347 49 V HA 0.341 4.461 4.120 -0.000 0.000 0.280 49 V C 0.213 176.273 176.094 -0.056 0.000 1.021 49 V CA -0.849 61.416 62.300 -0.058 0.000 0.847 49 V CB 1.537 33.358 31.823 -0.005 0.000 0.990 49 V HN 0.464 nan 8.190 nan 0.000 0.444 50 V N 4.948 124.827 119.914 -0.059 0.000 2.655 50 V HA 0.070 4.190 4.120 -0.000 0.000 0.300 50 V C 1.246 177.322 176.094 -0.030 0.000 1.044 50 V CA 0.328 62.597 62.300 -0.052 0.000 1.095 50 V CB 0.987 32.772 31.823 -0.063 0.000 0.952 50 V HN 0.973 nan 8.190 nan 0.000 0.485 51 E N 3.507 123.692 120.200 -0.026 0.000 2.474 51 E HA 0.189 4.539 4.350 -0.000 0.000 0.195 51 E C -0.248 176.341 176.600 -0.018 0.000 1.039 51 E CA 0.118 56.509 56.400 -0.015 0.000 0.881 51 E CB 0.435 30.128 29.700 -0.011 0.000 0.970 51 E HN 0.586 nan 8.360 nan 0.000 0.486 52 K N 0.868 121.249 120.400 -0.032 0.000 2.542 52 K HA 0.331 4.651 4.320 -0.000 0.000 0.259 52 K C -2.999 173.552 176.600 -0.081 0.000 0.932 52 K CA -2.118 54.142 56.287 -0.045 0.000 0.820 52 K CB 2.322 34.799 32.500 -0.040 0.000 1.345 52 K HN -0.234 nan 8.250 nan 0.000 0.432 53 P HA 0.051 nan 4.420 nan 0.000 0.271 53 P C -0.887 176.305 177.300 -0.180 0.000 1.220 53 P CA -0.363 62.581 63.100 -0.260 0.000 0.768 53 P CB 0.705 32.134 31.700 -0.451 0.000 0.848 54 V N 0.764 120.585 119.914 -0.154 0.000 3.203 54 V HA 0.521 4.641 4.120 -0.000 0.000 0.305 54 V C -1.343 174.713 176.094 -0.064 0.000 1.361 54 V CA -0.992 61.256 62.300 -0.088 0.000 1.066 54 V CB 1.973 33.764 31.823 -0.054 0.000 1.085 54 V HN 0.261 nan 8.190 nan 0.000 0.456 55 Q N 0.723 120.515 119.800 -0.013 0.000 2.333 55 Q HA 0.710 5.050 4.340 -0.000 0.000 0.267 55 Q C -1.451 174.569 176.000 0.034 0.000 1.012 55 Q CA -0.502 55.318 55.803 0.028 0.000 0.824 55 Q CB 2.842 31.634 28.738 0.089 0.000 1.290 55 Q HN 0.718 nan 8.270 nan 0.000 0.449 56 I N 3.077 123.661 120.570 0.024 0.000 2.411 56 I HA 0.319 4.489 4.170 -0.000 0.000 0.284 56 I C 0.018 176.150 176.117 0.026 0.000 1.012 56 I CA -0.632 60.674 61.300 0.009 0.000 1.119 56 I CB 1.124 39.104 38.000 -0.033 0.000 1.261 56 I HN 0.339 nan 8.210 nan 0.000 0.448 57 R N 4.619 125.140 120.500 0.035 0.000 2.679 57 R HA 0.040 4.380 4.340 -0.000 0.000 0.268 57 R C 1.413 177.743 176.300 0.049 0.000 1.044 57 R CA -0.335 55.799 56.100 0.056 0.000 1.105 57 R CB 0.397 30.701 30.300 0.008 0.000 0.989 57 R HN 0.663 nan 8.270 nan 0.000 0.447 58 H N 2.893 121.929 119.070 -0.058 0.000 2.518 58 H HA -0.151 4.405 4.556 -0.000 0.000 0.294 58 H C 0.486 175.780 175.328 -0.057 0.000 1.083 58 H CA 1.669 57.678 56.048 -0.064 0.000 1.264 58 H CB -0.324 29.408 29.762 -0.050 0.000 1.370 58 H HN 0.594 nan 8.280 nan 0.000 0.560 59 N N 1.253 119.686 118.700 -0.444 0.000 2.028 59 N HA -0.103 4.637 4.740 -0.000 0.000 0.194 59 N C 2.257 177.670 175.510 -0.162 0.000 1.050 59 N CA 1.250 54.081 53.050 -0.365 0.000 0.848 59 N CB -0.207 38.123 38.487 -0.262 0.000 1.038 59 N HN 0.435 nan 8.380 nan 0.000 0.423 60 A N 1.680 124.442 122.820 -0.097 0.000 1.972 60 A HA -0.087 4.233 4.320 -0.000 0.000 0.219 60 A C 2.156 179.721 177.584 -0.031 0.000 1.169 60 A CA 0.986 52.996 52.037 -0.045 0.000 0.635 60 A CB -0.427 18.559 19.000 -0.024 0.000 0.810 60 A HN 0.114 nan 8.150 nan 0.000 0.446 61 L N -0.257 120.932 121.223 -0.057 0.000 2.017 61 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 61 L C 2.502 179.350 176.870 -0.038 0.000 1.073 61 L CA 2.391 57.188 54.840 -0.073 0.000 0.745 61 L CB -1.545 40.429 42.059 -0.141 0.000 0.894 61 L HN 0.557 nan 8.230 nan 0.000 0.432 62 E N -0.013 120.147 120.200 -0.066 0.000 2.106 62 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 62 E C 2.154 178.749 176.600 -0.008 0.000 0.984 62 E CA 1.416 57.787 56.400 -0.049 0.000 0.806 62 E CB -0.053 29.608 29.700 -0.065 0.000 0.750 62 E HN 0.342 nan 8.360 nan 0.000 0.458 63 A N 0.622 123.433 122.820 -0.015 0.000 1.898 63 A HA 0.052 4.372 4.320 -0.000 0.000 0.216 63 A C 2.413 180.019 177.584 0.037 0.000 1.181 63 A CA 1.836 53.874 52.037 0.002 0.000 0.620 63 A CB -0.896 18.096 19.000 -0.013 0.000 0.819 63 A HN 0.372 nan 8.150 nan 0.000 0.442 64 A N -0.508 122.356 122.820 0.073 0.000 1.898 64 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 64 A C 2.292 179.963 177.584 0.145 0.000 1.181 64 A CA 1.512 53.627 52.037 0.131 0.000 0.620 64 A CB -0.497 18.635 19.000 0.220 0.000 0.819 64 A HN 0.473 nan 8.150 nan 0.000 0.442 65 R N -0.127 120.509 120.500 0.227 0.000 2.070 65 R HA -0.104 4.236 4.340 -0.000 0.000 0.233 65 R C 2.071 178.440 176.300 0.115 0.000 1.137 65 R CA 1.944 58.167 56.100 0.206 0.000 0.945 65 R CB -0.625 29.815 30.300 0.234 0.000 0.845 65 R HN 0.317 nan 8.270 nan 0.000 0.430 66 V N 1.428 121.387 119.914 0.076 0.000 2.231 66 V HA -0.305 3.815 4.120 -0.000 0.000 0.248 66 V C 2.590 178.707 176.094 0.039 0.000 1.054 66 V CA 2.132 64.462 62.300 0.051 0.000 1.015 66 V CB -1.030 30.811 31.823 0.029 0.000 0.638 66 V HN 0.557 nan 8.190 nan 0.000 0.444 67 A N -0.412 122.427 122.820 0.032 0.000 1.997 67 A HA -0.201 4.119 4.320 -0.000 0.000 0.221 67 A C 2.319 179.911 177.584 0.013 0.000 1.172 67 A CA 2.574 54.622 52.037 0.018 0.000 0.645 67 A CB -0.659 18.346 19.000 0.008 0.000 0.813 67 A HN 0.645 nan 8.150 nan 0.000 0.454 68 A N -0.510 122.315 122.820 0.008 0.000 1.850 68 A HA -0.085 4.235 4.320 -0.000 0.000 0.212 68 A C 2.074 179.545 177.584 -0.188 0.000 1.208 68 A CA 1.309 53.314 52.037 -0.054 0.000 0.609 68 A CB -0.664 18.352 19.000 0.028 0.000 0.860 68 A HN 0.628 nan 8.150 nan 0.000 0.448 69 N N -0.483 118.137 118.700 -0.133 0.000 2.084 69 N HA -0.188 4.552 4.740 -0.000 0.000 0.190 69 N C 2.071 177.509 175.510 -0.121 0.000 1.030 69 N CA 1.158 54.094 53.050 -0.190 0.000 0.849 69 N CB -0.216 38.318 38.487 0.078 0.000 1.012 69 N HN 0.420 nan 8.380 nan 0.000 0.423 70 R N -0.270 120.212 120.500 -0.031 0.000 2.170 70 R HA -0.214 4.126 4.340 -0.000 0.000 0.242 70 R C 1.870 178.145 176.300 -0.042 0.000 1.145 70 R CA 1.347 57.436 56.100 -0.018 0.000 0.984 70 R CB -0.320 29.988 30.300 0.013 0.000 0.869 70 R HN 0.438 nan 8.270 nan 0.000 0.455 71 Y N -0.318 119.884 120.300 -0.163 0.000 2.397 71 Y HA 0.006 4.556 4.550 -0.000 0.000 0.292 71 Y C 1.649 177.393 175.900 -0.259 0.000 1.115 71 Y CA 0.475 58.463 58.100 -0.186 0.000 1.208 71 Y CB -0.013 38.331 38.460 -0.192 0.000 1.046 71 Y HN -0.171 nan 8.280 nan 0.000 0.552 72 V N 1.469 121.082 119.914 -0.503 0.000 3.504 72 V HA -0.157 3.963 4.120 -0.000 0.000 0.273 72 V C 0.270 176.032 176.094 -0.553 0.000 1.228 72 V CA 1.093 62.962 62.300 -0.719 0.000 1.189 72 V CB -0.838 30.397 31.823 -0.980 0.000 0.881 72 V HN 0.364 nan 8.190 nan 0.000 0.529 73 Q N 0.275 119.817 119.800 -0.431 0.000 3.041 73 Q HA 0.245 4.585 4.340 -0.000 0.000 0.372 73 Q C 0.651 176.452 176.000 -0.331 0.000 1.241 73 Q CA 0.176 55.824 55.803 -0.260 0.000 1.010 73 Q CB -0.020 28.628 28.738 -0.150 0.000 1.467 73 Q HN 0.551 nan 8.270 nan 0.000 0.462 74 N N -2.001 116.444 118.700 -0.425 0.000 2.143 74 N HA 0.159 4.899 4.740 -0.000 0.000 0.222 74 N C 0.233 175.593 175.510 -0.250 0.000 1.264 74 N CA 0.159 52.974 53.050 -0.392 0.000 0.897 74 N CB 0.829 38.936 38.487 -0.635 0.000 1.092 74 N HN 0.015 nan 8.380 nan 0.000 0.516 75 S N -1.156 114.414 115.700 -0.217 0.000 2.604 75 S HA 0.512 4.982 4.470 -0.000 0.000 0.235 75 S C 0.153 174.740 174.600 -0.022 0.000 1.043 75 S CA 0.119 58.261 58.200 -0.098 0.000 0.997 75 S CB 1.296 64.449 63.200 -0.078 0.000 0.956 75 S HN 0.519 nan 8.310 nan 0.000 0.535 76 G N 1.068 109.843 108.800 -0.041 0.000 2.697 76 G HA2 0.185 4.145 3.960 -0.000 0.000 0.686 76 G HA3 0.185 4.145 3.960 -0.000 0.000 0.686 76 G C 0.523 175.445 174.900 0.036 0.000 1.179 76 G CA -0.415 44.681 45.100 -0.006 0.000 0.765 76 G HN 0.456 nan 8.290 nan 0.000 0.649 77 A N 0.570 123.400 122.820 0.016 0.000 1.997 77 A HA 0.282 4.602 4.320 -0.000 0.000 0.221 77 A C 2.257 179.857 177.584 0.026 0.000 1.172 77 A CA 3.046 55.098 52.037 0.025 0.000 0.645 77 A CB -0.206 18.800 19.000 0.010 0.000 0.813 77 A HN 2.562 nan 8.150 nan 0.000 0.454 78 A N -1.657 121.172 122.820 0.015 0.000 2.676 78 A HA 0.700 5.020 4.320 -0.000 0.000 0.297 78 A C 0.778 178.357 177.584 -0.010 0.000 1.132 78 A CA 0.486 52.517 52.037 -0.011 0.000 0.972 78 A CB -0.775 18.220 19.000 -0.008 0.000 1.197 78 A HN 1.048 nan 8.150 nan 0.000 0.524 79 A N 0.420 123.262 122.820 0.036 0.000 2.433 79 A HA 0.220 4.540 4.320 -0.000 0.000 0.250 79 A C 0.550 178.153 177.584 0.031 0.000 1.113 79 A CA 0.047 52.138 52.037 0.090 0.000 0.794 79 A CB -0.043 19.103 19.000 0.243 0.000 1.067 79 A HN 0.598 nan 8.150 nan 0.000 0.510 80 N N 0.219 118.998 118.700 0.131 0.000 2.918 80 N HA 0.458 5.198 4.740 -0.000 0.000 0.247 80 N C -1.526 174.182 175.510 0.330 0.000 1.117 80 N CA -0.147 53.007 53.050 0.174 0.000 1.005 80 N CB 0.057 38.648 38.487 0.175 0.000 1.297 80 N HN 0.591 nan 8.380 nan 0.000 0.513 81 Y N 0.157 120.546 120.300 0.148 0.000 2.662 81 Y HA 0.357 4.907 4.550 -0.000 0.000 0.334 81 Y C -2.166 173.699 175.900 -0.058 0.000 1.185 81 Y CA -1.380 56.670 58.100 -0.084 0.000 1.074 81 Y CB 0.620 39.009 38.460 -0.118 0.000 1.330 81 Y HN 0.118 nan 8.280 nan 0.000 0.458 82 K N 2.088 122.487 120.400 -0.002 0.000 2.507 82 K HA 0.668 4.987 4.320 -0.000 0.000 0.251 82 K C -2.335 174.620 176.600 0.591 0.000 0.943 82 K CA -0.577 55.829 56.287 0.198 0.000 0.794 82 K CB 2.706 35.294 32.500 0.146 0.000 1.188 82 K HN 0.550 nan 8.250 nan 0.000 0.428 83 F N 2.689 122.869 119.950 0.383 0.000 2.458 83 F HA 0.499 5.026 4.527 -0.000 0.000 0.336 83 F C -0.645 175.383 175.800 0.381 0.000 1.114 83 F CA -0.983 57.231 58.000 0.358 0.000 0.987 83 F CB 1.613 40.800 39.000 0.312 0.000 1.130 83 F HN 0.517 nan 8.300 nan 0.000 0.458 84 R N 6.455 127.053 120.500 0.164 0.000 2.538 84 R HA 0.486 4.826 4.340 -0.000 0.000 0.292 84 R C -1.270 175.060 176.300 0.050 0.000 1.008 84 R CA -0.899 55.311 56.100 0.183 0.000 0.896 84 R CB 2.703 33.244 30.300 0.401 0.000 1.187 84 R HN 0.726 nan 8.270 nan 0.000 0.440 85 I N 4.498 125.083 120.570 0.025 0.000 2.307 85 I HA 0.207 4.377 4.170 -0.000 0.000 0.289 85 I C 1.024 177.155 176.117 0.023 0.000 1.021 85 I CA -0.596 60.571 61.300 -0.222 0.000 1.224 85 I CB 0.555 38.270 38.000 -0.475 0.000 1.376 85 I HN 0.708 nan 8.210 nan 0.000 0.470 86 R N 5.286 125.786 120.500 0.000 0.000 2.297 86 R HA 0.207 4.547 4.340 -0.000 0.000 0.197 86 R C -0.271 176.147 176.300 0.197 0.000 0.943 86 R CA -0.174 56.022 56.100 0.160 0.000 1.038 86 R CB -0.183 30.198 30.300 0.136 0.000 0.957 86 R HN 0.390 nan 8.270 nan 0.000 0.484 87 K N 1.355 121.785 120.400 0.050 0.000 2.138 87 K HA 0.358 4.678 4.320 -0.000 0.000 0.263 87 K C -0.936 175.701 176.600 0.062 0.000 0.965 87 K CA -0.687 55.657 56.287 0.096 0.000 0.868 87 K CB 1.085 33.559 32.500 -0.044 0.000 1.083 87 K HN -0.136 nan 8.250 nan 0.000 0.443 88 F N 2.531 122.391 119.950 -0.150 0.000 2.532 88 F HA 0.303 4.830 4.527 -0.000 0.000 0.321 88 F C -1.740 173.697 175.800 -0.605 0.000 1.089 88 F CA -2.444 55.310 58.000 -0.410 0.000 0.926 88 F CB 1.746 40.226 39.000 -0.867 0.000 1.168 88 F HN 0.278 nan 8.300 nan 0.000 0.459 89 P HA 0.097 nan 4.420 nan 0.000 0.263 89 P C 0.161 177.356 177.300 -0.175 0.000 1.601 89 P CA 0.448 63.460 63.100 -0.147 0.000 1.161 89 P CB -0.315 31.352 31.700 -0.055 0.000 1.730 90 F N 0.005 120.038 119.950 0.138 0.000 2.387 90 F HA 0.038 4.565 4.527 -0.000 0.000 0.294 90 F C 1.629 177.508 175.800 0.132 0.000 1.093 90 F CA 0.016 58.081 58.000 0.108 0.000 1.420 90 F CB -0.337 38.721 39.000 0.097 0.000 1.086 90 F HN 0.281 nan 8.300 nan 0.000 0.531 91 H N 1.341 120.546 119.070 0.224 0.000 3.086 91 H HA 0.231 4.787 4.556 -0.000 0.000 0.265 91 H C -0.361 175.051 175.328 0.140 0.000 1.092 91 H CA -0.554 55.602 56.048 0.179 0.000 1.487 91 H CB 0.129 29.990 29.762 0.166 0.000 1.514 91 H HN -0.239 nan 8.280 nan 0.000 0.497 92 V N 7.489 127.353 119.914 -0.084 0.000 2.637 92 V HA 0.051 4.171 4.120 -0.000 0.000 0.296 92 V C 0.725 176.802 176.094 -0.029 0.000 1.046 92 V CA -0.017 62.255 62.300 -0.046 0.000 1.066 92 V CB 0.184 31.967 31.823 -0.067 0.000 0.968 92 V HN 0.681 nan 8.190 nan 0.000 0.483 93 I N 3.145 123.698 120.570 -0.029 0.000 2.509 93 I HA 0.758 4.928 4.170 -0.000 0.000 0.293 93 I C -0.153 175.955 176.117 -0.015 0.000 1.020 93 I CA -1.027 60.258 61.300 -0.026 0.000 1.088 93 I CB 1.935 39.880 38.000 -0.092 0.000 1.267 93 I HN 0.559 nan 8.210 nan 0.000 0.430 94 R N 3.252 123.763 120.500 0.019 0.000 2.843 94 R HA 0.769 5.109 4.340 -0.000 0.000 0.232 94 R C -0.909 175.459 176.300 0.113 0.000 1.305 94 R CA -0.970 55.121 56.100 -0.015 0.000 1.096 94 R CB 1.291 31.455 30.300 -0.227 0.000 1.455 94 R HN 0.773 nan 8.270 nan 0.000 0.520 95 E N 0.557 120.778 120.200 0.035 0.000 2.347 95 E HA 0.080 4.430 4.350 -0.000 0.000 0.285 95 E C -1.603 174.996 176.600 -0.002 0.000 0.925 95 E CA -0.633 55.805 56.400 0.063 0.000 0.779 95 E CB 1.566 31.347 29.700 0.135 0.000 1.233 95 E HN 0.541 nan 8.360 nan 0.000 0.414 96 N N 4.287 122.974 118.700 -0.021 0.000 2.968 96 N HA 0.078 4.818 4.740 -0.000 0.000 0.271 96 N C -0.716 174.796 175.510 0.003 0.000 1.174 96 N CA -0.155 52.885 53.050 -0.017 0.000 1.096 96 N CB 0.197 38.668 38.487 -0.026 0.000 1.403 96 N HN 0.409 nan 8.380 nan 0.000 0.522 110 G N 1.499 110.306 108.800 0.011 0.000 3.246 110 G HA2 0.150 4.110 3.960 -0.000 0.000 0.160 110 G HA3 0.150 4.110 3.960 -0.000 0.000 0.160 110 G C 0.157 175.061 174.900 0.008 0.000 1.458 110 G CA -0.222 44.883 45.100 0.007 0.000 1.139 110 G HN 0.386 nan 8.290 nan 0.000 0.750 111 M N 1.503 121.108 119.600 0.008 0.000 2.419 111 M HA 0.372 4.852 4.480 -0.000 0.000 0.252 111 M C 0.809 177.119 176.300 0.016 0.000 1.143 111 M CA -0.229 55.077 55.300 0.009 0.000 0.985 111 M CB -0.168 32.435 32.600 0.005 0.000 1.489 111 M HN 0.316 nan 8.290 nan 0.000 0.484 112 R N 0.827 121.337 120.500 0.017 0.000 2.308 112 R HA 0.463 4.803 4.340 -0.000 0.000 0.305 112 R C 0.329 176.647 176.300 0.030 0.000 1.053 112 R CA 0.537 56.650 56.100 0.021 0.000 0.957 112 R CB 0.608 30.917 30.300 0.016 0.000 1.022 112 R HN 0.262 nan 8.270 nan 0.000 0.461 113 A N 4.838 127.681 122.820 0.037 0.000 2.415 113 A HA -0.105 4.215 4.320 -0.000 0.000 0.292 113 A C -1.568 176.060 177.584 0.074 0.000 1.452 113 A CA 0.487 52.556 52.037 0.055 0.000 0.750 113 A CB -1.055 17.972 19.000 0.046 0.000 1.099 113 A HN 0.869 nan 8.150 nan 0.000 0.391 114 P HA 0.107 nan 4.420 nan 0.000 0.255 114 P C 0.287 177.638 177.300 0.085 0.000 1.248 114 P CA -0.062 63.076 63.100 0.064 0.000 0.807 114 P CB -0.039 31.682 31.700 0.036 0.000 1.150 115 F N 2.444 122.387 119.950 -0.012 0.000 2.557 115 F HA 0.323 4.850 4.527 -0.000 0.000 0.384 115 F C 1.280 177.077 175.800 -0.006 0.000 1.057 115 F CA 0.026 58.013 58.000 -0.022 0.000 1.169 115 F CB 0.079 39.067 39.000 -0.019 0.000 1.070 115 F HN -0.071 nan 8.300 nan 0.000 0.554 116 G N 5.768 114.377 108.800 -0.319 0.000 2.647 116 G HA2 0.203 4.163 3.960 -0.000 0.000 0.271 116 G HA3 0.203 4.163 3.960 -0.000 0.000 0.271 116 G C -0.926 173.912 174.900 -0.104 0.000 1.300 116 G CA -0.718 44.277 45.100 -0.175 0.000 0.997 116 G HN 0.801 nan 8.290 nan 0.000 0.533 117 K N -0.353 120.034 120.400 -0.022 0.000 2.207 117 K HA 0.501 4.821 4.320 -0.000 0.000 0.255 117 K C -3.030 173.587 176.600 0.027 0.000 0.941 117 K CA -1.929 54.381 56.287 0.038 0.000 0.825 117 K CB 2.284 34.814 32.500 0.051 0.000 1.119 117 K HN 0.052 nan 8.250 nan 0.000 0.430 118 P HA -0.133 nan 4.420 nan 0.000 0.261 118 P C 0.309 177.617 177.300 0.013 0.000 1.183 118 P CA -0.138 62.990 63.100 0.046 0.000 0.761 118 P CB 0.628 32.365 31.700 0.061 0.000 0.785 119 V N 1.323 121.226 119.914 -0.018 0.000 3.497 119 V HA 0.633 4.753 4.120 -0.000 0.000 0.272 119 V C 0.586 176.644 176.094 -0.060 0.000 1.474 119 V CA 0.808 63.089 62.300 -0.032 0.000 1.025 119 V CB 0.175 31.979 31.823 -0.032 0.000 0.820 119 V HN 0.621 nan 8.190 nan 0.000 0.437 120 G N 0.357 109.099 108.800 -0.096 0.000 2.427 120 G HA2 0.569 4.529 3.960 -0.000 0.000 0.306 120 G HA3 0.569 4.529 3.960 -0.000 0.000 0.306 120 G C -0.876 173.940 174.900 -0.140 0.000 1.280 120 G CA 0.262 45.301 45.100 -0.101 0.000 0.837 120 G HN 0.837 nan 8.290 nan 0.000 0.482 121 T N -2.755 111.704 114.554 -0.159 0.000 2.883 121 T HA 0.950 5.299 4.350 -0.000 0.000 0.301 121 T C -0.335 174.373 174.700 0.013 0.000 1.158 121 T CA 0.103 62.140 62.100 -0.104 0.000 1.007 121 T CB 1.783 70.537 68.868 -0.190 0.000 1.186 121 T HN 2.273 nan 8.240 nan 0.000 0.499 122 A N 0.634 123.495 122.820 0.068 0.000 2.569 122 A HA 0.987 5.307 4.320 -0.000 0.000 0.290 122 A C -0.934 176.712 177.584 0.104 0.000 1.136 122 A CA -0.812 51.283 52.037 0.097 0.000 0.710 122 A CB 1.258 20.330 19.000 0.121 0.000 1.303 122 A HN 1.734 nan 8.150 nan 0.000 0.413 123 A N 0.736 123.594 122.820 0.062 0.000 2.318 123 A HA 0.681 5.001 4.320 -0.000 0.000 0.317 123 A C -0.184 177.429 177.584 0.048 0.000 1.159 123 A CA -0.590 51.477 52.037 0.051 0.000 0.799 123 A CB 0.503 19.495 19.000 -0.012 0.000 1.194 123 A HN 0.694 nan 8.150 nan 0.000 0.479 124 R N 1.694 122.238 120.500 0.072 0.000 2.248 124 R HA 0.427 4.767 4.340 -0.000 0.000 0.328 124 R C -1.049 175.276 176.300 0.041 0.000 1.067 124 R CA -0.075 56.041 56.100 0.027 0.000 0.924 124 R CB 0.861 31.169 30.300 0.014 0.000 1.013 124 R HN 0.463 nan 8.270 nan 0.000 0.454 125 V N 3.813 123.716 119.914 -0.019 0.000 2.448 125 V HA 0.199 4.319 4.120 -0.000 0.000 0.295 125 V C -0.338 175.720 176.094 -0.061 0.000 1.025 125 V CA -0.951 61.343 62.300 -0.009 0.000 0.859 125 V CB 1.568 33.359 31.823 -0.053 0.000 0.988 125 V HN 0.710 nan 8.190 nan 0.000 0.431 126 H N 1.831 120.878 119.070 -0.039 0.000 2.511 126 H HA 0.536 5.092 4.556 -0.000 0.000 0.346 126 H C 0.877 176.184 175.328 -0.035 0.000 1.128 126 H CA 0.810 56.838 56.048 -0.033 0.000 1.342 126 H CB 1.320 31.064 29.762 -0.029 0.000 1.470 126 H HN 0.897 nan 8.280 nan 0.000 0.546 127 G N 0.879 109.694 108.800 0.025 0.000 2.265 127 G HA2 0.282 4.242 3.960 -0.000 0.000 0.240 127 G HA3 0.282 4.242 3.960 -0.000 0.000 0.240 127 G C 0.643 175.566 174.900 0.037 0.000 1.270 127 G CA 0.390 45.499 45.100 0.014 0.000 0.901 127 G HN 1.047 nan 8.290 nan 0.000 0.507 128 A N 1.898 124.729 122.820 0.017 0.000 3.469 128 A HA -0.181 4.139 4.320 -0.000 0.000 0.244 128 A C 0.810 178.406 177.584 0.020 0.000 1.181 128 A CA 0.777 52.828 52.037 0.024 0.000 1.418 128 A CB -2.196 16.824 19.000 0.032 0.000 1.060 128 A HN 0.769 nan 8.150 nan 0.000 0.897 129 N N 1.005 119.699 118.700 -0.011 0.000 2.483 129 N HA 0.442 5.182 4.740 -0.000 0.000 0.269 129 N C -0.187 175.280 175.510 -0.072 0.000 1.209 129 N CA 0.001 52.998 53.050 -0.089 0.000 0.969 129 N CB 0.192 38.620 38.487 -0.097 0.000 1.173 129 N HN 0.695 nan 8.380 nan 0.000 0.475 130 H N 0.549 119.583 119.070 -0.061 0.000 2.519 130 H HA 0.209 4.765 4.556 -0.000 0.000 0.316 130 H C 0.594 175.827 175.328 -0.159 0.000 1.065 130 H CA -0.535 55.441 56.048 -0.120 0.000 1.264 130 H CB 1.579 31.275 29.762 -0.109 0.000 1.413 130 H HN 0.598 nan 8.280 nan 0.000 0.465 131 I N 2.021 122.494 120.570 -0.161 0.000 2.703 131 I HA 0.112 4.282 4.170 -0.000 0.000 0.259 131 I C -0.477 175.318 176.117 -0.536 0.000 1.151 131 I CA 0.393 61.480 61.300 -0.354 0.000 1.470 131 I CB 0.370 38.108 38.000 -0.436 0.000 1.112 131 I HN 0.277 nan 8.210 nan 0.000 0.437 132 F N 1.261 121.022 119.950 -0.315 0.000 2.563 132 F HA 0.538 5.065 4.527 -0.000 0.000 0.316 132 F C -0.425 175.160 175.800 -0.359 0.000 1.076 132 F CA -0.958 56.788 58.000 -0.424 0.000 0.921 132 F CB 2.020 40.633 39.000 -0.645 0.000 1.209 132 F HN -0.304 nan 8.300 nan 0.000 0.462 133 I N 2.642 123.243 120.570 0.051 0.000 2.571 133 I HA 0.475 4.645 4.170 -0.000 0.000 0.286 133 I C -0.668 175.382 176.117 -0.111 0.000 1.134 133 I CA -0.601 60.637 61.300 -0.102 0.000 1.052 133 I CB 1.191 38.980 38.000 -0.352 0.000 1.237 133 I HN 0.624 nan 8.210 nan 0.000 0.435 134 A N 6.569 129.417 122.820 0.046 0.000 2.354 134 A HA 0.904 5.224 4.320 -0.000 0.000 0.321 134 A C -1.688 175.618 177.584 -0.464 0.000 1.125 134 A CA -0.539 51.526 52.037 0.046 0.000 0.799 134 A CB 1.742 20.785 19.000 0.072 0.000 1.293 134 A HN 0.665 nan 8.150 nan 0.000 0.452 135 W N 1.325 122.614 121.300 -0.019 0.000 2.619 135 W HA 0.567 5.227 4.660 -0.000 0.000 0.327 135 W C -0.940 175.321 176.519 -0.430 0.000 1.027 135 W CA -0.470 56.732 57.345 -0.238 0.000 1.233 135 W CB 1.802 31.029 29.460 -0.389 0.000 1.370 135 W HN 0.619 nan 8.180 nan 0.000 0.453 136 V N 4.398 124.326 119.914 0.023 0.000 3.159 136 V HA 0.481 4.600 4.120 -0.000 0.000 0.308 136 V C -0.473 175.800 176.094 0.297 0.000 1.190 136 V CA -0.878 61.494 62.300 0.120 0.000 1.037 136 V CB 2.371 34.184 31.823 -0.016 0.000 1.060 136 V HN 0.476 nan 8.190 nan 0.000 0.437 137 N N 3.028 121.902 118.700 0.290 0.000 2.495 137 N HA 0.416 5.156 4.740 -0.000 0.000 0.280 137 N C -2.699 172.876 175.510 0.108 0.000 1.168 137 N CA -1.496 51.677 53.050 0.204 0.000 0.978 137 N CB 0.849 39.431 38.487 0.159 0.000 1.191 137 N HN 0.419 nan 8.380 nan 0.000 0.497 138 P HA -0.051 nan 4.420 nan 0.000 0.197 138 P C -0.627 176.686 177.300 0.021 0.000 1.121 138 P CA 1.089 64.213 63.100 0.041 0.000 1.318 138 P CB -0.398 31.323 31.700 0.035 0.000 1.634 139 D N 1.173 121.577 120.400 0.007 0.000 3.453 139 D HA 0.152 4.792 4.640 -0.000 0.000 0.312 139 D C -2.621 173.639 176.300 -0.066 0.000 1.349 139 D CA -1.348 52.639 54.000 -0.021 0.000 0.739 139 D CB -0.023 40.773 40.800 -0.006 0.000 1.312 139 D HN 0.020 nan 8.370 nan 0.000 0.628 140 P HA 0.242 nan 4.420 nan 0.000 0.259 140 P C 0.141 177.366 177.300 -0.125 0.000 1.635 140 P CA -0.065 62.965 63.100 -0.117 0.000 1.199 140 P CB 0.321 31.971 31.700 -0.082 0.000 1.850 141 N N 0.817 119.416 118.700 -0.168 0.000 2.322 141 N HA -0.037 4.703 4.740 -0.000 0.000 0.181 141 N C 1.632 177.032 175.510 -0.183 0.000 1.088 141 N CA 0.283 53.260 53.050 -0.122 0.000 0.885 141 N CB 0.218 38.598 38.487 -0.179 0.000 1.013 141 N HN 0.158 nan 8.380 nan 0.000 0.472 142 V N 1.202 120.895 119.914 -0.368 0.000 2.407 142 V HA -0.158 3.962 4.120 -0.000 0.000 0.248 142 V C 1.856 177.568 176.094 -0.636 0.000 1.055 142 V CA 1.799 63.705 62.300 -0.657 0.000 1.049 142 V CB -0.223 31.129 31.823 -0.785 0.000 0.662 142 V HN 0.152 nan 8.190 nan 0.000 0.455 143 E N -0.425 119.567 120.200 -0.346 0.000 2.160 143 E HA -0.275 4.075 4.350 -0.000 0.000 0.195 143 E C 2.106 178.641 176.600 -0.108 0.000 0.991 143 E CA 1.533 57.840 56.400 -0.155 0.000 0.810 143 E CB -0.001 29.657 29.700 -0.070 0.000 0.742 143 E HN 0.759 nan 8.360 nan 0.000 0.466 144 E N -0.043 120.069 120.200 -0.148 0.000 2.170 144 E HA 0.008 4.358 4.350 -0.000 0.000 0.191 144 E C 1.626 178.057 176.600 -0.282 0.000 0.981 144 E CA 0.934 57.224 56.400 -0.182 0.000 0.830 144 E CB -0.071 29.533 29.700 -0.161 0.000 0.775 144 E HN 0.220 nan 8.360 nan 0.000 0.470 145 A N -0.149 122.523 122.820 -0.247 0.000 2.125 145 A HA -0.117 4.203 4.320 -0.000 0.000 0.219 145 A C 1.393 178.922 177.584 -0.093 0.000 1.156 145 A CA 1.078 52.975 52.037 -0.234 0.000 0.671 145 A CB -0.694 18.037 19.000 -0.450 0.000 0.794 145 A HN 0.407 nan 8.150 nan 0.000 0.459 146 W N -0.797 120.425 121.300 -0.130 0.000 2.872 146 W HA 0.245 4.905 4.660 -0.000 0.000 0.266 146 W C 2.137 178.609 176.519 -0.078 0.000 1.276 146 W CA -0.171 57.123 57.345 -0.084 0.000 1.471 146 W CB -0.411 29.030 29.460 -0.031 0.000 1.071 146 W HN 0.341 nan 8.180 nan 0.000 0.619 147 R N 1.043 121.607 120.500 0.107 0.000 2.148 147 R HA -0.096 4.244 4.340 -0.000 0.000 0.227 147 R C 1.873 178.167 176.300 -0.009 0.000 1.103 147 R CA 1.077 57.193 56.100 0.027 0.000 0.983 147 R CB 0.035 30.311 30.300 -0.040 0.000 0.874 147 R HN 0.130 nan 8.270 nan 0.000 0.451 148 R N -0.771 119.702 120.500 -0.044 0.000 2.173 148 R HA 0.090 4.429 4.340 -0.000 0.000 0.208 148 R C 2.170 178.474 176.300 0.006 0.000 1.035 148 R CA 0.797 56.860 56.100 -0.061 0.000 1.004 148 R CB 0.006 30.217 30.300 -0.148 0.000 0.917 148 R HN 0.136 nan 8.270 nan 0.000 0.462 149 A N 2.493 125.356 122.820 0.071 0.000 1.872 149 A HA -0.144 4.176 4.320 -0.000 0.000 0.214 149 A C 1.905 179.541 177.584 0.087 0.000 1.187 149 A CA 1.237 53.330 52.037 0.094 0.000 0.614 149 A CB -0.234 18.841 19.000 0.125 0.000 0.826 149 A HN 0.149 nan 8.150 nan 0.000 0.442 150 K N -0.853 119.588 120.400 0.067 0.000 2.569 150 K HA 0.062 4.382 4.320 -0.000 0.000 0.193 150 K C 1.113 177.727 176.600 0.023 0.000 1.026 150 K CA 0.771 57.081 56.287 0.038 0.000 1.093 150 K CB -0.153 32.356 32.500 0.016 0.000 0.849 150 K HN 0.344 nan 8.250 nan 0.000 0.509 151 M N 1.030 120.643 119.600 0.022 0.000 2.501 151 M HA 0.102 4.582 4.480 -0.000 0.000 0.261 151 M C 0.719 177.024 176.300 0.007 0.000 1.129 151 M CA 1.191 56.495 55.300 0.006 0.000 1.126 151 M CB 0.415 33.011 32.600 -0.007 0.000 1.359 151 M HN 0.022 nan 8.290 nan 0.000 0.471 152 K N -0.042 120.370 120.400 0.019 0.000 2.455 152 K HA 0.304 4.624 4.320 -0.000 0.000 0.206 152 K C -0.726 175.885 176.600 0.018 0.000 1.027 152 K CA -0.149 56.148 56.287 0.016 0.000 1.113 152 K CB 0.729 33.240 32.500 0.019 0.000 0.850 152 K HN 0.200 nan 8.250 nan 0.000 0.503 153 V N -3.371 116.553 119.914 0.017 0.000 2.823 153 V HA 0.291 4.411 4.120 -0.000 0.000 0.312 153 V C 1.229 177.323 176.094 -0.000 0.000 1.072 153 V CA -0.885 61.419 62.300 0.007 0.000 0.937 153 V CB 1.632 33.458 31.823 0.006 0.000 1.013 153 V HN -0.032 nan 8.190 nan 0.000 0.430 154 T N 2.254 116.806 114.554 -0.003 0.000 2.597 154 T HA -0.056 4.294 4.350 -0.000 0.000 0.267 154 T C -0.773 173.920 174.700 -0.010 0.000 1.053 154 T CA 2.461 64.558 62.100 -0.005 0.000 1.165 154 T CB -1.311 67.555 68.868 -0.003 0.000 0.863 154 T HN 0.874 nan 8.240 nan 0.000 0.427 155 P HA 0.216 nan 4.420 nan 0.000 0.272 155 P C -0.550 176.740 177.300 -0.016 0.000 1.240 155 P CA 0.086 63.174 63.100 -0.021 0.000 0.791 155 P CB 0.416 32.097 31.700 -0.031 0.000 0.978 156 T N 1.348 115.893 114.554 -0.015 0.000 2.904 156 T HA 0.452 4.802 4.350 -0.000 0.000 0.290 156 T C 0.538 175.229 174.700 -0.015 0.000 1.018 156 T CA 0.020 62.113 62.100 -0.011 0.000 1.075 156 T CB 0.115 68.978 68.868 -0.009 0.000 0.986 156 T HN 0.240 nan 8.240 nan 0.000 0.523 157 I N 1.956 122.518 120.570 -0.012 0.000 3.145 157 I HA 0.439 4.609 4.170 -0.000 0.000 0.313 157 I C -0.312 175.798 176.117 -0.011 0.000 1.122 157 I CA -1.142 60.146 61.300 -0.020 0.000 0.987 157 I CB 2.290 40.270 38.000 -0.033 0.000 1.236 157 I HN 0.431 nan 8.210 nan 0.000 0.453 158 N N 3.414 122.104 118.700 -0.017 0.000 2.372 158 N HA 0.461 5.201 4.740 -0.000 0.000 0.285 158 N C -1.317 174.192 175.510 -0.002 0.000 1.008 158 N CA -0.402 52.647 53.050 -0.001 0.000 0.880 158 N CB 1.731 40.218 38.487 0.001 0.000 1.239 158 N HN 0.465 nan 8.380 nan 0.000 0.484 159 I N 2.500 123.095 120.570 0.041 0.000 2.287 159 I HA 0.105 4.275 4.170 -0.000 0.000 0.290 159 I C 0.075 176.249 176.117 0.095 0.000 1.069 159 I CA -0.430 60.931 61.300 0.103 0.000 1.237 159 I CB 0.519 38.628 38.000 0.182 0.000 1.418 159 I HN 0.311 nan 8.210 nan 0.000 0.481 160 D N 5.081 125.523 120.400 0.070 0.000 2.193 160 D HA 0.195 4.835 4.640 -0.000 0.000 0.244 160 D C -0.635 175.708 176.300 0.071 0.000 1.064 160 D CA -0.052 53.980 54.000 0.053 0.000 0.845 160 D CB 1.992 42.802 40.800 0.016 0.000 1.148 160 D HN 0.310 nan 8.370 nan 0.000 0.464 161 S N 2.304 118.039 115.700 0.058 0.000 2.462 161 S HA 0.495 4.965 4.470 -0.000 0.000 0.294 161 S C 0.393 175.013 174.600 0.033 0.000 1.144 161 S CA -0.416 57.814 58.200 0.049 0.000 1.088 161 S CB 1.137 64.364 63.200 0.045 0.000 1.009 161 S HN 0.447 nan 8.310 nan 0.000 0.484 162 S N 4.338 120.055 115.700 0.029 0.000 2.910 162 S HA 0.364 4.834 4.470 -0.000 0.000 0.167 162 S C -2.386 172.252 174.600 0.064 0.000 0.681 162 S CA -0.300 57.923 58.200 0.039 0.000 0.828 162 S CB -1.122 62.096 63.200 0.029 0.000 0.739 162 S HN 0.576 nan 8.310 nan 0.000 0.611 163 P HA 0.497 nan 4.420 nan 0.000 0.268 163 P C -1.423 175.932 177.300 0.091 0.000 1.282 163 P CA 0.494 63.656 63.100 0.103 0.000 0.880 163 P CB 0.420 32.209 31.700 0.149 0.000 0.971 164 A N 3.239 126.100 122.820 0.068 0.000 2.503 164 A HA 0.449 4.768 4.320 -0.000 0.000 0.275 164 A C 0.743 178.354 177.584 0.044 0.000 1.339 164 A CA -0.300 51.772 52.037 0.058 0.000 0.984 164 A CB -0.348 18.683 19.000 0.052 0.000 1.382 164 A HN 0.421 nan 8.150 nan 0.000 0.609 165 G N 0.263 109.089 108.800 0.042 0.000 3.518 165 G HA2 0.224 4.184 3.960 -0.000 0.000 0.273 165 G HA3 0.224 4.184 3.960 -0.000 0.000 0.273 165 G C 0.098 175.016 174.900 0.029 0.000 1.199 165 G CA -0.138 44.983 45.100 0.034 0.000 0.899 165 G HN 0.674 nan 8.290 nan 0.000 0.533 166 N N 1.088 119.807 118.700 0.031 0.000 3.271 166 N HA 0.457 5.197 4.740 -0.000 0.000 0.303 166 N C 0.495 176.018 175.510 0.021 0.000 1.415 166 N CA -0.471 52.594 53.050 0.026 0.000 1.159 166 N CB 1.099 39.605 38.487 0.031 0.000 1.432 166 N HN 0.274 nan 8.380 nan 0.000 0.521 167 A N 0.000 122.831 122.820 0.019 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.046 52.037 0.015 0.000 0.836 167 A CB 0.000 19.009 19.000 0.016 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486