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 1m90_1_J 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 0.000 176.653 176.600 0.089 0.000 0.988 1 K CA 0.000 56.337 56.287 0.084 0.000 0.838 1 K CB 0.000 32.590 32.500 0.150 0.000 1.064 2 P HA 0.150 nan 4.420 nan 0.000 0.272 2 P C 0.925 178.278 177.300 0.089 0.000 1.223 2 P CA -0.332 62.800 63.100 0.053 0.000 0.784 2 P CB 0.586 32.297 31.700 0.017 0.000 0.923 3 G N 0.972 109.816 108.800 0.073 0.000 2.443 3 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.219 3 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.219 3 G C 1.429 176.364 174.900 0.058 0.000 1.131 3 G CA 0.636 45.795 45.100 0.097 0.000 0.775 3 G HN 0.609 nan 8.290 nan 0.000 0.547 4 A N 0.885 123.711 122.820 0.010 0.000 1.997 4 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 4 A C 2.388 179.919 177.584 -0.089 0.000 1.172 4 A CA 2.010 54.029 52.037 -0.031 0.000 0.645 4 A CB -0.373 18.606 19.000 -0.035 0.000 0.813 4 A HN 0.437 nan 8.150 nan 0.000 0.454 5 M N -2.925 116.582 119.600 -0.154 0.000 2.319 5 M HA -0.042 4.438 4.480 -0.000 0.000 0.265 5 M C 0.782 176.689 176.300 -0.655 0.000 1.068 5 M CA 1.249 56.278 55.300 -0.453 0.000 1.118 5 M CB 0.047 32.247 32.600 -0.667 0.000 1.395 5 M HN 0.597 nan 8.290 nan 0.000 0.435 6 Y N -1.583 118.722 120.300 0.009 0.000 2.610 6 Y HA 0.222 4.772 4.550 -0.000 0.000 0.254 6 Y C 1.853 177.766 175.900 0.022 0.000 1.110 6 Y CA -0.586 57.528 58.100 0.024 0.000 1.238 6 Y CB -0.080 38.405 38.460 0.042 0.000 1.322 6 Y HN 0.111 nan 8.280 nan 0.000 0.547 7 R N 0.808 121.378 120.500 0.117 0.000 2.237 7 R HA -0.008 4.332 4.340 -0.000 0.000 0.219 7 R C -0.569 175.747 176.300 0.026 0.000 1.080 7 R CA 0.831 56.970 56.100 0.065 0.000 0.995 7 R CB -0.591 29.728 30.300 0.032 0.000 0.875 7 R HN 0.317 nan 8.270 nan 0.000 0.462 8 N N 0.596 119.307 118.700 0.019 0.000 2.524 8 N HA 0.088 4.828 4.740 -0.000 0.000 0.283 8 N C -0.777 174.730 175.510 -0.004 0.000 1.142 8 N CA -0.403 52.643 53.050 -0.007 0.000 0.984 8 N CB 1.604 40.081 38.487 -0.016 0.000 1.155 8 N HN -0.021 nan 8.380 nan 0.000 0.467 9 S N 0.210 115.888 115.700 -0.037 0.000 2.519 9 S HA 0.009 4.479 4.470 -0.000 0.000 0.245 9 S C 1.115 175.699 174.600 -0.026 0.000 1.152 9 S CA -0.536 57.631 58.200 -0.055 0.000 1.175 9 S CB -0.304 62.835 63.200 -0.102 0.000 0.829 9 S HN 0.667 nan 8.310 nan 0.000 0.472 10 S N 0.401 116.099 115.700 -0.003 0.000 2.558 10 S HA 0.226 4.696 4.470 -0.000 0.000 0.217 10 S C 0.528 175.143 174.600 0.026 0.000 0.975 10 S CA -0.149 58.054 58.200 0.006 0.000 0.912 10 S CB 0.145 63.344 63.200 -0.002 0.000 0.776 10 S HN 0.314 nan 8.310 nan 0.000 0.526 11 K N 1.797 122.229 120.400 0.054 0.000 2.123 11 K HA 0.516 4.836 4.320 -0.000 0.000 0.248 11 K C -2.806 173.869 176.600 0.125 0.000 0.969 11 K CA -2.311 54.031 56.287 0.090 0.000 0.882 11 K CB 0.367 32.945 32.500 0.129 0.000 1.080 11 K HN 0.056 nan 8.250 nan 0.000 0.441 12 P HA -0.030 nan 4.420 nan 0.000 0.269 12 P C -1.124 176.364 177.300 0.314 0.000 1.217 12 P CA -0.152 63.047 63.100 0.164 0.000 0.783 12 P CB 0.430 32.216 31.700 0.142 0.000 0.898 13 A N 2.043 125.033 122.820 0.283 0.000 2.488 13 A HA 0.155 4.475 4.320 -0.000 0.000 0.249 13 A C -0.870 177.019 177.584 0.508 0.000 1.083 13 A CA 0.348 52.642 52.037 0.428 0.000 0.768 13 A CB -0.790 18.340 19.000 0.217 0.000 1.017 13 A HN 0.548 nan 8.150 nan 0.000 0.496 14 Y N 3.110 123.622 120.300 0.353 0.000 2.681 14 Y HA 0.395 4.945 4.550 -0.000 0.000 0.347 14 Y C 0.997 176.897 175.900 -0.000 0.000 1.029 14 Y CA -0.145 57.975 58.100 0.034 0.000 1.279 14 Y CB 1.193 39.558 38.460 -0.159 0.000 1.096 14 Y HN 0.728 nan 8.280 nan 0.000 0.580 15 T N -0.750 113.786 114.554 -0.031 0.000 3.087 15 T HA 0.275 4.625 4.350 -0.000 0.000 0.283 15 T C 0.290 174.940 174.700 -0.084 0.000 0.956 15 T CA -0.365 61.711 62.100 -0.039 0.000 0.894 15 T CB 0.050 68.972 68.868 0.091 0.000 1.160 15 T HN 0.210 nan 8.240 nan 0.000 0.532 16 R N 2.874 123.323 120.500 -0.085 0.000 2.459 16 R HA 0.289 4.629 4.340 -0.000 0.000 0.301 16 R C 1.040 177.275 176.300 -0.109 0.000 1.286 16 R CA -0.227 55.853 56.100 -0.034 0.000 1.046 16 R CB -0.332 30.077 30.300 0.181 0.000 1.071 16 R HN 0.468 nan 8.270 nan 0.000 0.512 17 R N 1.606 122.029 120.500 -0.129 0.000 2.341 17 R HA -0.117 4.223 4.340 -0.000 0.000 0.213 17 R C 1.105 177.297 176.300 -0.179 0.000 1.082 17 R CA 0.843 56.864 56.100 -0.131 0.000 1.017 17 R CB 0.253 30.498 30.300 -0.092 0.000 0.860 17 R HN 0.576 nan 8.270 nan 0.000 0.473 18 E N -0.164 119.846 120.200 -0.318 0.000 2.427 18 E HA -0.149 4.201 4.350 -0.000 0.000 0.196 18 E C 0.511 176.766 176.600 -0.575 0.000 1.028 18 E CA 0.970 57.069 56.400 -0.501 0.000 0.864 18 E CB -0.026 29.242 29.700 -0.719 0.000 0.813 18 E HN 0.535 nan 8.360 nan 0.000 0.514 19 Y N 0.294 120.565 120.300 -0.048 0.000 2.527 19 Y HA 0.418 4.968 4.550 -0.000 0.000 0.247 19 Y C 0.682 176.566 175.900 -0.026 0.000 1.138 19 Y CA -0.516 57.566 58.100 -0.030 0.000 1.228 19 Y CB 0.973 39.422 38.460 -0.018 0.000 1.252 19 Y HN -0.150 nan 8.280 nan 0.000 0.531 20 I N 1.015 121.604 120.570 0.031 0.000 2.466 20 I HA 0.386 4.556 4.170 -0.000 0.000 0.289 20 I C -0.403 175.710 176.117 -0.006 0.000 1.026 20 I CA -0.774 60.530 61.300 0.007 0.000 1.078 20 I CB 1.904 39.811 38.000 -0.155 0.000 1.249 20 I HN -0.054 nan 8.210 nan 0.000 0.429 21 S N 2.945 118.664 115.700 0.032 0.000 2.638 21 S HA 0.834 5.304 4.470 -0.000 0.000 0.302 21 S C 0.506 175.121 174.600 0.026 0.000 1.096 21 S CA -0.136 58.074 58.200 0.016 0.000 0.953 21 S CB 1.882 65.094 63.200 0.020 0.000 1.107 21 S HN 1.268 nan 8.310 nan 0.000 0.503 22 G N 0.539 109.346 108.800 0.012 0.000 2.182 22 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.248 22 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.248 22 G C -0.170 174.733 174.900 0.005 0.000 1.042 22 G CA 0.025 45.134 45.100 0.015 0.000 0.775 22 G HN 0.874 nan 8.290 nan 0.000 0.501 23 I N 1.363 121.926 120.570 -0.012 0.000 2.452 23 I HA 0.222 4.392 4.170 -0.000 0.000 0.287 23 I C -1.235 174.857 176.117 -0.041 0.000 1.079 23 I CA -1.810 59.471 61.300 -0.033 0.000 1.387 23 I CB 0.565 38.535 38.000 -0.051 0.000 1.404 23 I HN -0.059 nan 8.210 nan 0.000 0.522 24 P HA 0.071 nan 4.420 nan 0.000 0.267 24 P C 0.271 177.527 177.300 -0.074 0.000 1.200 24 P CA -0.190 62.885 63.100 -0.043 0.000 0.772 24 P CB 0.469 32.149 31.700 -0.033 0.000 0.855 25 G N 1.452 110.239 108.800 -0.022 0.000 2.569 25 G HA2 0.197 4.157 3.960 -0.000 0.000 0.249 25 G HA3 0.197 4.157 3.960 -0.000 0.000 0.249 25 G C -0.413 174.477 174.900 -0.016 0.000 1.216 25 G CA -0.515 44.577 45.100 -0.013 0.000 0.845 25 G HN 0.545 nan 8.290 nan 0.000 0.568 26 K N 0.189 120.590 120.400 0.002 0.000 2.237 26 K HA 0.197 4.517 4.320 -0.000 0.000 0.270 26 K C 0.798 177.555 176.600 0.262 0.000 1.015 26 K CA -0.304 56.050 56.287 0.112 0.000 0.949 26 K CB 0.580 33.133 32.500 0.089 0.000 0.976 26 K HN 0.406 nan 8.250 nan 0.000 0.472 27 K N 2.826 123.483 120.400 0.427 0.000 2.393 27 K HA 0.177 4.497 4.320 -0.000 0.000 0.193 27 K C 0.016 176.650 176.600 0.057 0.000 1.026 27 K CA -0.005 56.361 56.287 0.132 0.000 1.064 27 K CB 0.091 32.566 32.500 -0.041 0.000 0.833 27 K HN 0.536 nan 8.250 nan 0.000 0.521 28 I N 1.653 122.264 120.570 0.068 0.000 2.587 28 I HA -0.096 4.074 4.170 -0.000 0.000 0.284 28 I C 1.397 177.514 176.117 -0.001 0.000 1.134 28 I CA -0.292 60.979 61.300 -0.048 0.000 1.410 28 I CB 1.157 39.059 38.000 -0.163 0.000 1.392 28 I HN 0.147 nan 8.210 nan 0.000 0.545 29 A N 6.273 129.076 122.820 -0.028 0.000 1.854 29 A HA -0.020 4.300 4.320 -0.000 0.000 0.214 29 A C 0.742 178.362 177.584 0.060 0.000 1.192 29 A CA 1.151 53.204 52.037 0.026 0.000 0.611 29 A CB 0.009 19.023 19.000 0.023 0.000 0.832 29 A HN 0.815 nan 8.150 nan 0.000 0.442 30 Q N -4.063 115.736 119.800 -0.002 0.000 2.511 30 Q HA 0.635 4.975 4.340 -0.000 0.000 0.289 30 Q C -0.834 175.126 176.000 -0.066 0.000 1.021 30 Q CA -0.623 55.236 55.803 0.094 0.000 0.785 30 Q CB 1.254 30.060 28.738 0.114 0.000 1.472 30 Q HN 0.161 nan 8.270 nan 0.000 0.411 31 F N -0.695 119.280 119.950 0.041 0.000 2.712 31 F HA 0.251 4.778 4.527 -0.000 0.000 0.297 31 F C -0.132 175.726 175.800 0.097 0.000 1.114 31 F CA 0.066 58.069 58.000 0.004 0.000 1.305 31 F CB 1.088 40.051 39.000 -0.062 0.000 1.086 31 F HN 0.386 nan 8.300 nan 0.000 0.599 32 D N 1.262 121.834 120.400 0.287 0.000 2.344 32 D HA 0.484 5.124 4.640 -0.000 0.000 0.239 32 D C -0.278 176.151 176.300 0.215 0.000 1.064 32 D CA 0.157 54.306 54.000 0.249 0.000 0.829 32 D CB 2.014 42.944 40.800 0.218 0.000 1.129 32 D HN 0.037 nan 8.370 nan 0.000 0.506 33 M N 0.244 119.999 119.600 0.258 0.000 2.727 33 M HA 0.570 5.050 4.480 -0.000 0.000 0.300 33 M C 0.838 177.216 176.300 0.129 0.000 1.246 33 M CA -0.428 55.019 55.300 0.245 0.000 0.835 33 M CB 2.438 35.279 32.600 0.401 0.000 1.755 33 M HN 0.567 nan 8.290 nan 0.000 0.473 34 G N 1.012 109.782 108.800 -0.050 0.000 2.509 34 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.259 34 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.259 34 G C -0.493 174.245 174.900 -0.269 0.000 1.169 34 G CA -0.481 44.297 45.100 -0.536 0.000 0.953 34 G HN 0.734 nan 8.290 nan 0.000 0.563 35 N N 2.865 121.406 118.700 -0.266 0.000 2.968 35 N HA 0.150 4.890 4.740 -0.000 0.000 0.271 35 N C 1.242 176.751 175.510 -0.002 0.000 1.174 35 N CA 0.598 53.600 53.050 -0.081 0.000 1.096 35 N CB 0.079 38.555 38.487 -0.017 0.000 1.403 35 N HN 0.639 nan 8.380 nan 0.000 0.522 36 N N -0.450 118.257 118.700 0.012 0.000 2.571 36 N HA -0.066 4.674 4.740 -0.000 0.000 0.189 36 N C 1.612 177.143 175.510 0.034 0.000 1.154 36 N CA 0.351 53.428 53.050 0.045 0.000 0.907 36 N CB 0.014 38.542 38.487 0.068 0.000 0.977 36 N HN 0.280 nan 8.380 nan 0.000 0.449 37 G N -0.593 108.220 108.800 0.022 0.000 2.421 37 G HA2 0.147 4.107 3.960 -0.000 0.000 0.217 37 G HA3 0.147 4.107 3.960 -0.000 0.000 0.217 37 G C 0.499 175.407 174.900 0.013 0.000 1.143 37 G CA 0.415 45.524 45.100 0.015 0.000 0.784 37 G HN 0.590 nan 8.290 nan 0.000 0.541 38 A N -0.285 122.550 122.820 0.025 0.000 2.279 38 A HA 0.722 5.042 4.320 -0.000 0.000 0.303 38 A C 0.572 178.174 177.584 0.029 0.000 1.108 38 A CA 0.182 52.236 52.037 0.027 0.000 0.830 38 A CB 0.884 19.913 19.000 0.049 0.000 1.106 38 A HN 0.567 nan 8.150 nan 0.000 0.493 39 G N -0.425 108.374 108.800 -0.001 0.000 2.461 39 G HA2 0.554 4.514 3.960 -0.000 0.000 0.329 39 G HA3 0.554 4.514 3.960 -0.000 0.000 0.329 39 G C -2.817 172.043 174.900 -0.067 0.000 1.170 39 G CA -1.712 43.355 45.100 -0.055 0.000 0.935 39 G HN 0.436 nan 8.290 nan 0.000 0.492 40 P HA 0.074 nan 4.420 nan 0.000 0.238 40 P C 0.434 177.674 177.300 -0.100 0.000 1.434 40 P CA 0.589 63.425 63.100 -0.440 0.000 1.292 40 P CB -0.211 30.872 31.700 -1.029 0.000 1.804 41 T N -1.155 113.453 114.554 0.089 0.000 3.313 41 T HA 0.298 4.648 4.350 -0.000 0.000 0.263 41 T C -0.141 174.538 174.700 -0.035 0.000 0.983 41 T CA -0.537 61.558 62.100 -0.008 0.000 0.963 41 T CB -0.632 68.178 68.868 -0.096 0.000 1.141 41 T HN -0.039 nan 8.240 nan 0.000 0.526 42 Y N 0.788 121.111 120.300 0.037 0.000 2.528 42 Y HA 0.507 5.057 4.550 -0.000 0.000 0.335 42 Y C -1.475 174.506 175.900 0.134 0.000 1.093 42 Y CA -2.419 55.751 58.100 0.116 0.000 1.134 42 Y CB 1.093 39.687 38.460 0.223 0.000 1.253 42 Y HN -0.001 nan 8.280 nan 0.000 0.478 43 P HA 0.023 nan 4.420 nan 0.000 0.215 43 P C -0.570 176.849 177.300 0.199 0.000 1.157 43 P CA 1.099 64.305 63.100 0.178 0.000 0.859 43 P CB 0.295 32.069 31.700 0.123 0.000 0.786 44 A N -0.152 122.802 122.820 0.223 0.000 2.312 44 A HA 0.524 4.844 4.320 -0.000 0.000 0.326 44 A C -0.532 177.164 177.584 0.186 0.000 1.172 44 A CA -0.306 51.830 52.037 0.165 0.000 0.821 44 A CB 0.668 19.724 19.000 0.094 0.000 1.166 44 A HN 0.053 nan 8.150 nan 0.000 0.493 45 Q N 2.377 122.237 119.800 0.100 0.000 2.444 45 Q HA 0.517 4.857 4.340 -0.000 0.000 0.251 45 Q C -1.843 174.104 176.000 -0.087 0.000 0.939 45 Q CA -0.325 55.443 55.803 -0.059 0.000 0.740 45 Q CB 1.439 30.229 28.738 0.087 0.000 1.308 45 Q HN 0.575 nan 8.270 nan 0.000 0.461 46 V N 2.671 122.534 119.914 -0.086 0.000 2.716 46 V HA 0.537 4.657 4.120 -0.000 0.000 0.304 46 V C -0.216 176.101 176.094 0.372 0.000 1.053 46 V CA -0.483 61.897 62.300 0.135 0.000 0.984 46 V CB 1.740 33.640 31.823 0.127 0.000 1.021 46 V HN 0.749 nan 8.190 nan 0.000 0.467 47 E N 2.154 122.517 120.200 0.273 0.000 2.367 47 E HA 0.585 4.935 4.350 -0.000 0.000 0.273 47 E C -1.571 174.752 176.600 -0.462 0.000 0.903 47 E CA -1.003 55.299 56.400 -0.162 0.000 0.764 47 E CB 2.837 32.363 29.700 -0.289 0.000 1.252 47 E HN 0.425 nan 8.360 nan 0.000 0.446 48 L N 2.264 122.976 121.223 -0.852 0.000 2.265 48 L HA 0.339 4.678 4.340 -0.000 0.000 0.289 48 L C -1.379 175.324 176.870 -0.277 0.000 1.033 48 L CA -0.603 53.839 54.840 -0.662 0.000 0.814 48 L CB 1.346 42.847 42.059 -0.929 0.000 1.203 48 L HN 0.371 nan 8.230 nan 0.000 0.423 49 V N 6.004 125.832 119.914 -0.144 0.000 2.398 49 V HA 0.366 4.486 4.120 -0.000 0.000 0.286 49 V C 0.106 176.166 176.094 -0.057 0.000 1.026 49 V CA -0.844 61.422 62.300 -0.056 0.000 0.868 49 V CB 1.691 33.513 31.823 -0.001 0.000 0.982 49 V HN 0.475 nan 8.190 nan 0.000 0.443 50 V N 4.824 124.703 119.914 -0.059 0.000 2.572 50 V HA 0.108 4.228 4.120 -0.000 0.000 0.291 50 V C 1.171 177.246 176.094 -0.032 0.000 1.039 50 V CA 0.251 62.518 62.300 -0.054 0.000 1.055 50 V CB 1.102 32.885 31.823 -0.067 0.000 0.969 50 V HN 0.985 nan 8.190 nan 0.000 0.482 51 E N 3.958 124.141 120.200 -0.028 0.000 2.463 51 E HA 0.206 4.556 4.350 -0.000 0.000 0.193 51 E C -0.291 176.296 176.600 -0.021 0.000 1.041 51 E CA 0.093 56.482 56.400 -0.017 0.000 0.879 51 E CB 0.413 30.106 29.700 -0.013 0.000 0.997 51 E HN 0.569 nan 8.360 nan 0.000 0.478 52 K N 0.850 121.229 120.400 -0.036 0.000 2.557 52 K HA 0.317 4.637 4.320 -0.000 0.000 0.261 52 K C -3.011 173.535 176.600 -0.089 0.000 0.932 52 K CA -2.046 54.211 56.287 -0.050 0.000 0.829 52 K CB 2.361 34.835 32.500 -0.043 0.000 1.358 52 K HN -0.225 nan 8.250 nan 0.000 0.430 53 P HA 0.080 nan 4.420 nan 0.000 0.271 53 P C -0.943 176.243 177.300 -0.189 0.000 1.220 53 P CA -0.407 62.528 63.100 -0.275 0.000 0.768 53 P CB 0.755 32.161 31.700 -0.490 0.000 0.848 54 V N 0.649 120.466 119.914 -0.162 0.000 3.226 54 V HA 0.506 4.626 4.120 -0.000 0.000 0.304 54 V C -1.380 174.671 176.094 -0.072 0.000 1.336 54 V CA -1.009 61.234 62.300 -0.095 0.000 1.066 54 V CB 2.004 33.791 31.823 -0.059 0.000 1.087 54 V HN 0.266 nan 8.190 nan 0.000 0.451 55 Q N 0.921 120.707 119.800 -0.024 0.000 2.316 55 Q HA 0.710 5.049 4.340 -0.000 0.000 0.264 55 Q C -1.360 174.655 176.000 0.026 0.000 0.987 55 Q CA -0.526 55.285 55.803 0.013 0.000 0.852 55 Q CB 2.791 31.568 28.738 0.064 0.000 1.287 55 Q HN 0.717 nan 8.270 nan 0.000 0.448 56 I N 3.057 123.638 120.570 0.019 0.000 2.410 56 I HA 0.328 4.498 4.170 -0.000 0.000 0.286 56 I C 0.034 176.169 176.117 0.030 0.000 1.009 56 I CA -0.687 60.619 61.300 0.009 0.000 1.111 56 I CB 1.190 39.171 38.000 -0.033 0.000 1.262 56 I HN 0.354 nan 8.210 nan 0.000 0.443 57 R N 4.673 125.197 120.500 0.041 0.000 2.590 57 R HA 0.050 4.390 4.340 -0.000 0.000 0.274 57 R C 1.402 177.745 176.300 0.071 0.000 1.061 57 R CA -0.367 55.774 56.100 0.069 0.000 1.081 57 R CB 0.429 30.748 30.300 0.031 0.000 0.984 57 R HN 0.666 nan 8.270 nan 0.000 0.448 58 H N 3.006 122.045 119.070 -0.052 0.000 2.518 58 H HA -0.152 4.404 4.556 -0.000 0.000 0.294 58 H C 0.477 175.776 175.328 -0.049 0.000 1.083 58 H CA 1.645 57.660 56.048 -0.054 0.000 1.264 58 H CB -0.297 29.440 29.762 -0.042 0.000 1.370 58 H HN 0.587 nan 8.280 nan 0.000 0.560 59 N N 1.227 119.676 118.700 -0.419 0.000 2.028 59 N HA -0.099 4.641 4.740 -0.000 0.000 0.194 59 N C 2.267 177.683 175.510 -0.156 0.000 1.050 59 N CA 1.250 54.087 53.050 -0.355 0.000 0.848 59 N CB -0.216 38.127 38.487 -0.239 0.000 1.038 59 N HN 0.435 nan 8.380 nan 0.000 0.423 60 A N 1.760 124.527 122.820 -0.088 0.000 1.933 60 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 60 A C 2.164 179.730 177.584 -0.029 0.000 1.175 60 A CA 1.043 53.055 52.037 -0.041 0.000 0.628 60 A CB -0.493 18.495 19.000 -0.019 0.000 0.814 60 A HN 0.113 nan 8.150 nan 0.000 0.444 61 L N -0.206 120.986 121.223 -0.051 0.000 1.989 61 L HA -0.185 4.155 4.340 -0.000 0.000 0.211 61 L C 2.530 179.379 176.870 -0.034 0.000 1.071 61 L CA 2.443 57.244 54.840 -0.064 0.000 0.749 61 L CB -1.590 40.398 42.059 -0.119 0.000 0.890 61 L HN 0.560 nan 8.230 nan 0.000 0.431 62 E N -0.046 120.113 120.200 -0.068 0.000 2.085 62 E HA -0.190 4.160 4.350 -0.000 0.000 0.194 62 E C 2.142 178.734 176.600 -0.013 0.000 0.994 62 E CA 1.684 58.051 56.400 -0.055 0.000 0.801 62 E CB -0.167 29.488 29.700 -0.074 0.000 0.743 62 E HN 0.366 nan 8.360 nan 0.000 0.453 63 A N 0.648 123.458 122.820 -0.018 0.000 1.898 63 A HA 0.004 4.324 4.320 -0.000 0.000 0.216 63 A C 2.447 180.052 177.584 0.034 0.000 1.181 63 A CA 2.110 54.147 52.037 0.000 0.000 0.620 63 A CB -1.017 17.975 19.000 -0.013 0.000 0.819 63 A HN 0.389 nan 8.150 nan 0.000 0.442 64 A N -0.525 122.335 122.820 0.067 0.000 1.877 64 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 64 A C 2.307 179.972 177.584 0.135 0.000 1.186 64 A CA 1.628 53.741 52.037 0.128 0.000 0.620 64 A CB -0.516 18.613 19.000 0.215 0.000 0.822 64 A HN 0.484 nan 8.150 nan 0.000 0.443 65 R N -0.264 120.354 120.500 0.197 0.000 2.070 65 R HA -0.096 4.244 4.340 -0.000 0.000 0.233 65 R C 2.108 178.464 176.300 0.093 0.000 1.137 65 R CA 1.890 58.079 56.100 0.148 0.000 0.945 65 R CB -0.641 29.762 30.300 0.171 0.000 0.845 65 R HN 0.325 nan 8.270 nan 0.000 0.430 66 V N 1.398 121.351 119.914 0.064 0.000 2.231 66 V HA -0.310 3.809 4.120 -0.000 0.000 0.248 66 V C 2.577 178.696 176.094 0.042 0.000 1.054 66 V CA 2.147 64.476 62.300 0.048 0.000 1.015 66 V CB -1.013 30.826 31.823 0.026 0.000 0.638 66 V HN 0.558 nan 8.190 nan 0.000 0.444 67 A N -0.443 122.397 122.820 0.034 0.000 1.997 67 A HA -0.220 4.100 4.320 -0.000 0.000 0.221 67 A C 2.314 179.913 177.584 0.025 0.000 1.172 67 A CA 2.656 54.707 52.037 0.023 0.000 0.645 67 A CB -0.679 18.328 19.000 0.012 0.000 0.813 67 A HN 0.654 nan 8.150 nan 0.000 0.454 68 A N -0.603 122.236 122.820 0.031 0.000 1.850 68 A HA -0.079 4.241 4.320 -0.000 0.000 0.212 68 A C 2.064 179.574 177.584 -0.124 0.000 1.208 68 A CA 1.291 53.326 52.037 -0.002 0.000 0.609 68 A CB -0.653 18.418 19.000 0.118 0.000 0.860 68 A HN 0.631 nan 8.150 nan 0.000 0.448 69 N N -0.475 118.191 118.700 -0.057 0.000 2.120 69 N HA -0.185 4.555 4.740 -0.000 0.000 0.188 69 N C 2.066 177.523 175.510 -0.088 0.000 1.024 69 N CA 1.112 54.085 53.050 -0.129 0.000 0.852 69 N CB -0.192 38.372 38.487 0.128 0.000 1.003 69 N HN 0.438 nan 8.380 nan 0.000 0.424 70 R N -0.289 120.204 120.500 -0.012 0.000 2.159 70 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 70 R C 1.871 178.156 176.300 -0.026 0.000 1.131 70 R CA 1.296 57.393 56.100 -0.005 0.000 0.982 70 R CB -0.311 30.002 30.300 0.022 0.000 0.868 70 R HN 0.417 nan 8.270 nan 0.000 0.453 71 Y N -0.239 119.970 120.300 -0.152 0.000 2.448 71 Y HA 0.002 4.552 4.550 -0.000 0.000 0.289 71 Y C 1.660 177.408 175.900 -0.254 0.000 1.114 71 Y CA 0.494 58.488 58.100 -0.177 0.000 1.235 71 Y CB 0.029 38.382 38.460 -0.179 0.000 1.045 71 Y HN -0.169 nan 8.280 nan 0.000 0.554 72 V N 1.377 121.036 119.914 -0.424 0.000 3.440 72 V HA -0.167 3.953 4.120 -0.000 0.000 0.274 72 V C 0.342 176.117 176.094 -0.531 0.000 1.207 72 V CA 1.125 63.029 62.300 -0.659 0.000 1.183 72 V CB -0.785 30.482 31.823 -0.928 0.000 0.837 72 V HN 0.367 nan 8.190 nan 0.000 0.532 73 Q N 0.178 119.734 119.800 -0.406 0.000 2.823 73 Q HA 0.231 4.571 4.340 -0.000 0.000 0.370 73 Q C 0.707 176.512 176.000 -0.325 0.000 1.110 73 Q CA 0.184 55.834 55.803 -0.256 0.000 0.990 73 Q CB -0.080 28.570 28.738 -0.147 0.000 1.383 73 Q HN 0.552 nan 8.270 nan 0.000 0.430 74 N N -2.018 116.425 118.700 -0.427 0.000 2.159 74 N HA 0.160 4.900 4.740 -0.000 0.000 0.217 74 N C 0.346 175.700 175.510 -0.260 0.000 1.223 74 N CA 0.163 52.972 53.050 -0.401 0.000 0.896 74 N CB 0.791 38.892 38.487 -0.645 0.000 1.064 74 N HN 0.003 nan 8.380 nan 0.000 0.518 75 S N -1.216 114.346 115.700 -0.231 0.000 2.549 75 S HA 0.510 4.980 4.470 -0.000 0.000 0.225 75 S C 0.197 174.776 174.600 -0.035 0.000 1.039 75 S CA 0.180 58.310 58.200 -0.116 0.000 0.942 75 S CB 1.208 64.341 63.200 -0.113 0.000 0.881 75 S HN 0.511 nan 8.310 nan 0.000 0.503 76 G N 0.905 109.676 108.800 -0.049 0.000 2.674 76 G HA2 0.206 4.166 3.960 -0.000 0.000 0.686 76 G HA3 0.206 4.166 3.960 -0.000 0.000 0.686 76 G C 0.493 175.414 174.900 0.035 0.000 1.195 76 G CA -0.401 44.693 45.100 -0.010 0.000 0.776 76 G HN 0.410 nan 8.290 nan 0.000 0.654 77 A N 0.549 123.380 122.820 0.018 0.000 1.948 77 A HA 0.287 4.607 4.320 -0.000 0.000 0.220 77 A C 2.343 179.950 177.584 0.038 0.000 1.177 77 A CA 2.992 55.047 52.037 0.031 0.000 0.636 77 A CB -0.277 18.731 19.000 0.014 0.000 0.815 77 A HN 2.532 nan 8.150 nan 0.000 0.449 78 A N -1.355 121.481 122.820 0.026 0.000 2.713 78 A HA 0.692 5.012 4.320 -0.000 0.000 0.296 78 A C 0.836 178.429 177.584 0.014 0.000 1.255 78 A CA 0.454 52.495 52.037 0.006 0.000 0.955 78 A CB -0.891 18.110 19.000 0.001 0.000 1.149 78 A HN 1.016 nan 8.150 nan 0.000 0.538 79 A N 0.429 123.292 122.820 0.071 0.000 2.475 79 A HA 0.198 4.518 4.320 -0.000 0.000 0.239 79 A C 0.538 178.176 177.584 0.091 0.000 1.087 79 A CA -0.047 52.069 52.037 0.132 0.000 0.779 79 A CB -0.071 19.096 19.000 0.278 0.000 1.036 79 A HN 0.607 nan 8.150 nan 0.000 0.506 80 N N 0.601 119.401 118.700 0.168 0.000 2.602 80 N HA 0.450 5.190 4.740 -0.000 0.000 0.238 80 N C -1.458 174.295 175.510 0.405 0.000 1.084 80 N CA -0.089 53.082 53.050 0.201 0.000 0.952 80 N CB 0.027 38.612 38.487 0.163 0.000 1.244 80 N HN 0.609 nan 8.380 nan 0.000 0.512 81 Y N 0.409 120.844 120.300 0.225 0.000 2.717 81 Y HA 0.307 4.857 4.550 -0.000 0.000 0.345 81 Y C -2.248 173.656 175.900 0.006 0.000 1.187 81 Y CA -1.380 56.730 58.100 0.016 0.000 1.128 81 Y CB 0.538 38.956 38.460 -0.070 0.000 1.360 81 Y HN 0.153 nan 8.280 nan 0.000 0.467 82 K N 2.215 122.617 120.400 0.004 0.000 2.443 82 K HA 0.699 5.019 4.320 -0.000 0.000 0.252 82 K C -2.306 174.634 176.600 0.566 0.000 0.933 82 K CA -0.638 55.752 56.287 0.172 0.000 0.792 82 K CB 2.929 35.523 32.500 0.156 0.000 1.185 82 K HN 0.546 nan 8.250 nan 0.000 0.425 83 F N 2.508 122.669 119.950 0.352 0.000 2.467 83 F HA 0.481 5.008 4.527 -0.000 0.000 0.336 83 F C -0.676 175.334 175.800 0.351 0.000 1.123 83 F CA -1.019 57.183 58.000 0.336 0.000 0.964 83 F CB 1.641 40.828 39.000 0.310 0.000 1.136 83 F HN 0.500 nan 8.300 nan 0.000 0.447 84 R N 6.316 126.924 120.500 0.180 0.000 2.575 84 R HA 0.516 4.856 4.340 -0.000 0.000 0.293 84 R C -1.224 175.117 176.300 0.068 0.000 0.983 84 R CA -0.934 55.277 56.100 0.185 0.000 0.887 84 R CB 2.764 33.295 30.300 0.384 0.000 1.184 84 R HN 0.730 nan 8.270 nan 0.000 0.445 85 I N 4.658 125.257 120.570 0.048 0.000 2.337 85 I HA 0.190 4.360 4.170 -0.000 0.000 0.285 85 I C 1.114 177.236 176.117 0.009 0.000 1.041 85 I CA -0.633 60.551 61.300 -0.192 0.000 1.199 85 I CB 0.455 38.218 38.000 -0.396 0.000 1.370 85 I HN 0.687 nan 8.210 nan 0.000 0.470 86 R N 4.991 125.489 120.500 -0.003 0.000 2.276 86 R HA 0.146 4.486 4.340 -0.000 0.000 0.203 86 R C -0.150 176.259 176.300 0.181 0.000 1.017 86 R CA -0.012 56.176 56.100 0.146 0.000 1.010 86 R CB -0.299 30.082 30.300 0.135 0.000 0.900 86 R HN 0.379 nan 8.270 nan 0.000 0.469 87 K N 1.239 121.659 120.400 0.033 0.000 2.098 87 K HA 0.374 4.694 4.320 -0.000 0.000 0.258 87 K C -0.823 175.808 176.600 0.052 0.000 0.973 87 K CA -0.678 55.670 56.287 0.101 0.000 0.898 87 K CB 0.878 33.360 32.500 -0.030 0.000 1.057 87 K HN -0.130 nan 8.250 nan 0.000 0.447 88 F N 1.842 121.747 119.950 -0.075 0.000 2.556 88 F HA 0.275 4.802 4.527 -0.000 0.000 0.314 88 F C -1.854 173.614 175.800 -0.553 0.000 1.106 88 F CA -2.348 55.443 58.000 -0.350 0.000 0.911 88 F CB 1.970 40.495 39.000 -0.792 0.000 1.190 88 F HN 0.281 nan 8.300 nan 0.000 0.448 89 P HA 0.070 nan 4.420 nan 0.000 0.259 89 P C 0.272 177.449 177.300 -0.205 0.000 1.635 89 P CA 0.476 63.493 63.100 -0.139 0.000 1.199 89 P CB -0.368 31.303 31.700 -0.048 0.000 1.850 90 F N -0.022 120.005 119.950 0.128 0.000 2.335 90 F HA 0.018 4.545 4.527 -0.000 0.000 0.296 90 F C 1.668 177.538 175.800 0.116 0.000 1.091 90 F CA 0.167 58.224 58.000 0.096 0.000 1.399 90 F CB -0.467 38.586 39.000 0.088 0.000 1.067 90 F HN 0.279 nan 8.300 nan 0.000 0.520 91 H N 1.055 120.244 119.070 0.199 0.000 2.955 91 H HA 0.226 4.782 4.556 -0.000 0.000 0.290 91 H C -0.388 175.007 175.328 0.112 0.000 1.047 91 H CA -0.497 55.646 56.048 0.159 0.000 1.484 91 H CB 0.325 30.178 29.762 0.151 0.000 1.501 91 H HN -0.250 nan 8.280 nan 0.000 0.521 92 V N 7.414 127.247 119.914 -0.136 0.000 2.614 92 V HA 0.105 4.225 4.120 -0.000 0.000 0.291 92 V C 0.619 176.695 176.094 -0.030 0.000 1.049 92 V CA -0.210 62.049 62.300 -0.069 0.000 1.038 92 V CB 0.462 32.230 31.823 -0.093 0.000 0.980 92 V HN 0.666 nan 8.190 nan 0.000 0.481 93 I N 3.067 123.618 120.570 -0.032 0.000 2.569 93 I HA 0.748 4.918 4.170 -0.000 0.000 0.296 93 I C -0.252 175.853 176.117 -0.020 0.000 1.028 93 I CA -1.011 60.269 61.300 -0.032 0.000 1.082 93 I CB 1.965 39.864 38.000 -0.168 0.000 1.264 93 I HN 0.536 nan 8.210 nan 0.000 0.429 94 R N 3.073 123.586 120.500 0.022 0.000 2.797 94 R HA 0.759 5.099 4.340 -0.000 0.000 0.251 94 R C -0.969 175.395 176.300 0.107 0.000 1.107 94 R CA -0.949 55.140 56.100 -0.018 0.000 1.084 94 R CB 1.575 31.727 30.300 -0.248 0.000 1.205 94 R HN 0.758 nan 8.270 nan 0.000 0.515 95 E N 0.638 120.854 120.200 0.028 0.000 2.321 95 E HA 0.103 4.453 4.350 -0.000 0.000 0.281 95 E C -1.591 175.001 176.600 -0.013 0.000 0.910 95 E CA -0.660 55.770 56.400 0.051 0.000 0.770 95 E CB 1.544 31.316 29.700 0.120 0.000 1.225 95 E HN 0.517 nan 8.360 nan 0.000 0.417 96 N N 4.209 122.891 118.700 -0.030 0.000 2.807 96 N HA 0.092 4.832 4.740 -0.000 0.000 0.259 96 N C -0.828 174.680 175.510 -0.003 0.000 1.149 96 N CA -0.195 52.840 53.050 -0.024 0.000 1.042 96 N CB 0.226 38.693 38.487 -0.033 0.000 1.367 96 N HN 0.425 nan 8.380 nan 0.000 0.516 110 G N 1.470 110.276 108.800 0.010 0.000 3.364 110 G HA2 0.112 4.072 3.960 -0.000 0.000 0.137 110 G HA3 0.112 4.072 3.960 -0.000 0.000 0.137 110 G C 0.157 175.061 174.900 0.006 0.000 1.298 110 G CA -0.153 44.951 45.100 0.006 0.000 1.341 110 G HN 0.384 nan 8.290 nan 0.000 0.718 111 M N 1.489 121.093 119.600 0.006 0.000 2.371 111 M HA 0.388 4.868 4.480 -0.000 0.000 0.246 111 M C 0.960 177.269 176.300 0.015 0.000 1.103 111 M CA -0.275 55.029 55.300 0.007 0.000 1.010 111 M CB -0.210 32.392 32.600 0.003 0.000 1.457 111 M HN 0.327 nan 8.290 nan 0.000 0.486 112 R N 0.844 121.353 120.500 0.016 0.000 2.490 112 R HA 0.406 4.746 4.340 -0.000 0.000 0.280 112 R C 0.402 176.720 176.300 0.030 0.000 1.077 112 R CA 0.632 56.744 56.100 0.020 0.000 1.065 112 R CB 0.531 30.841 30.300 0.016 0.000 1.003 112 R HN 0.260 nan 8.270 nan 0.000 0.470 113 A N 4.752 127.594 122.820 0.037 0.000 2.311 113 A HA -0.111 4.209 4.320 -0.000 0.000 0.284 113 A C -1.510 176.118 177.584 0.074 0.000 1.409 113 A CA 0.546 52.617 52.037 0.056 0.000 0.764 113 A CB -1.026 18.003 19.000 0.047 0.000 1.095 113 A HN 0.862 nan 8.150 nan 0.000 0.369 114 P HA 0.082 nan 4.420 nan 0.000 0.249 114 P C 0.307 177.653 177.300 0.076 0.000 1.229 114 P CA -0.118 63.017 63.100 0.059 0.000 0.788 114 P CB -0.045 31.672 31.700 0.030 0.000 1.072 115 F N 2.549 122.492 119.950 -0.012 0.000 2.539 115 F HA 0.255 4.782 4.527 -0.000 0.000 0.393 115 F C 1.311 177.107 175.800 -0.005 0.000 1.032 115 F CA 0.152 58.140 58.000 -0.020 0.000 1.120 115 F CB -0.040 38.950 39.000 -0.017 0.000 1.014 115 F HN -0.069 nan 8.300 nan 0.000 0.546 116 G N 5.914 114.501 108.800 -0.356 0.000 2.712 116 G HA2 0.222 4.182 3.960 -0.000 0.000 0.258 116 G HA3 0.222 4.182 3.960 -0.000 0.000 0.258 116 G C -0.843 173.975 174.900 -0.136 0.000 1.241 116 G CA -0.761 44.219 45.100 -0.200 0.000 0.923 116 G HN 0.803 nan 8.290 nan 0.000 0.548 117 K N -0.204 120.177 120.400 -0.032 0.000 2.156 117 K HA 0.501 4.821 4.320 -0.000 0.000 0.250 117 K C -2.986 173.629 176.600 0.025 0.000 0.955 117 K CA -1.905 54.403 56.287 0.034 0.000 0.855 117 K CB 2.115 34.646 32.500 0.051 0.000 1.101 117 K HN 0.057 nan 8.250 nan 0.000 0.434 118 P HA -0.112 nan 4.420 nan 0.000 0.263 118 P C 0.259 177.568 177.300 0.014 0.000 1.195 118 P CA -0.179 62.949 63.100 0.047 0.000 0.762 118 P CB 0.634 32.372 31.700 0.062 0.000 0.799 119 V N 1.296 121.201 119.914 -0.014 0.000 3.548 119 V HA 0.644 4.764 4.120 -0.000 0.000 0.279 119 V C 0.593 176.651 176.094 -0.059 0.000 1.446 119 V CA 0.733 63.018 62.300 -0.025 0.000 1.023 119 V CB 0.121 31.938 31.823 -0.011 0.000 0.820 119 V HN 0.633 nan 8.190 nan 0.000 0.438 120 G N 0.393 109.133 108.800 -0.101 0.000 2.341 120 G HA2 0.541 4.501 3.960 -0.000 0.000 0.299 120 G HA3 0.541 4.501 3.960 -0.000 0.000 0.299 120 G C -0.823 173.970 174.900 -0.180 0.000 1.274 120 G CA 0.280 45.302 45.100 -0.130 0.000 0.853 120 G HN 0.858 nan 8.290 nan 0.000 0.493 121 T N -2.672 111.740 114.554 -0.236 0.000 2.896 121 T HA 0.963 5.313 4.350 -0.000 0.000 0.297 121 T C -0.326 174.358 174.700 -0.027 0.000 1.108 121 T CA 0.138 62.142 62.100 -0.159 0.000 1.004 121 T CB 1.811 70.533 68.868 -0.243 0.000 1.159 121 T HN 2.314 nan 8.240 nan 0.000 0.499 122 A N 0.619 123.469 122.820 0.049 0.000 2.594 122 A HA 0.978 5.298 4.320 -0.000 0.000 0.291 122 A C -0.818 176.828 177.584 0.104 0.000 1.105 122 A CA -0.796 51.294 52.037 0.089 0.000 0.694 122 A CB 1.276 20.345 19.000 0.114 0.000 1.291 122 A HN 1.690 nan 8.150 nan 0.000 0.410 123 A N 0.741 123.601 122.820 0.067 0.000 2.318 123 A HA 0.719 5.039 4.320 -0.000 0.000 0.324 123 A C -0.159 177.459 177.584 0.056 0.000 1.170 123 A CA -0.604 51.473 52.037 0.067 0.000 0.810 123 A CB 0.633 19.641 19.000 0.012 0.000 1.198 123 A HN 0.707 nan 8.150 nan 0.000 0.484 124 R N 1.548 122.095 120.500 0.080 0.000 2.202 124 R HA 0.484 4.824 4.340 -0.000 0.000 0.334 124 R C -1.163 175.163 176.300 0.044 0.000 1.036 124 R CA -0.224 55.893 56.100 0.028 0.000 0.878 124 R CB 1.226 31.536 30.300 0.016 0.000 1.067 124 R HN 0.477 nan 8.270 nan 0.000 0.457 125 V N 3.550 123.453 119.914 -0.019 0.000 2.495 125 V HA 0.230 4.350 4.120 -0.000 0.000 0.298 125 V C -0.438 175.615 176.094 -0.069 0.000 1.031 125 V CA -0.933 61.359 62.300 -0.014 0.000 0.871 125 V CB 1.673 33.462 31.823 -0.057 0.000 0.988 125 V HN 0.712 nan 8.190 nan 0.000 0.432 126 H N 1.680 120.726 119.070 -0.040 0.000 2.472 126 H HA 0.566 5.122 4.556 -0.000 0.000 0.335 126 H C 0.799 176.106 175.328 -0.036 0.000 1.136 126 H CA 0.681 56.708 56.048 -0.034 0.000 1.264 126 H CB 1.516 31.260 29.762 -0.031 0.000 1.486 126 H HN 0.912 nan 8.280 nan 0.000 0.517 127 G N 1.060 109.871 108.800 0.017 0.000 2.224 127 G HA2 0.277 4.237 3.960 -0.000 0.000 0.239 127 G HA3 0.277 4.237 3.960 -0.000 0.000 0.239 127 G C 0.676 175.599 174.900 0.038 0.000 1.240 127 G CA 0.417 45.524 45.100 0.011 0.000 0.896 127 G HN 1.065 nan 8.290 nan 0.000 0.496 128 A N 1.856 124.687 122.820 0.018 0.000 3.528 128 A HA -0.184 4.136 4.320 -0.000 0.000 0.246 128 A C 0.830 178.428 177.584 0.024 0.000 1.115 128 A CA 0.821 52.873 52.037 0.026 0.000 1.486 128 A CB -2.189 16.831 19.000 0.034 0.000 1.018 128 A HN 0.771 nan 8.150 nan 0.000 0.877 129 N N 1.056 119.752 118.700 -0.006 0.000 2.483 129 N HA 0.439 5.179 4.740 -0.000 0.000 0.269 129 N C -0.239 175.235 175.510 -0.059 0.000 1.209 129 N CA -0.023 52.980 53.050 -0.078 0.000 0.969 129 N CB 0.208 38.641 38.487 -0.090 0.000 1.173 129 N HN 0.702 nan 8.380 nan 0.000 0.475 130 H N 0.571 119.603 119.070 -0.062 0.000 2.488 130 H HA 0.203 4.759 4.556 -0.000 0.000 0.322 130 H C 0.661 175.890 175.328 -0.164 0.000 1.078 130 H CA -0.536 55.439 56.048 -0.122 0.000 1.260 130 H CB 1.744 31.440 29.762 -0.111 0.000 1.425 130 H HN 0.600 nan 8.280 nan 0.000 0.471 131 I N 1.787 122.258 120.570 -0.165 0.000 2.585 131 I HA 0.125 4.295 4.170 -0.000 0.000 0.254 131 I C -0.444 175.345 176.117 -0.547 0.000 1.129 131 I CA 0.350 61.426 61.300 -0.373 0.000 1.455 131 I CB 0.385 38.095 38.000 -0.484 0.000 1.111 131 I HN 0.264 nan 8.210 nan 0.000 0.433 132 F N 1.337 121.099 119.950 -0.314 0.000 2.546 132 F HA 0.546 5.073 4.527 -0.000 0.000 0.320 132 F C -0.379 175.210 175.800 -0.351 0.000 1.076 132 F CA -0.973 56.774 58.000 -0.421 0.000 0.928 132 F CB 1.999 40.606 39.000 -0.655 0.000 1.189 132 F HN -0.293 nan 8.300 nan 0.000 0.465 133 I N 2.372 122.966 120.570 0.040 0.000 2.586 133 I HA 0.488 4.658 4.170 -0.000 0.000 0.288 133 I C -0.655 175.395 176.117 -0.111 0.000 1.147 133 I CA -0.630 60.599 61.300 -0.119 0.000 1.047 133 I CB 1.231 38.996 38.000 -0.391 0.000 1.244 133 I HN 0.629 nan 8.210 nan 0.000 0.429 134 A N 6.483 129.315 122.820 0.021 0.000 2.354 134 A HA 0.904 5.224 4.320 -0.000 0.000 0.321 134 A C -1.735 175.541 177.584 -0.514 0.000 1.125 134 A CA -0.527 51.512 52.037 0.004 0.000 0.799 134 A CB 1.732 20.718 19.000 -0.024 0.000 1.293 134 A HN 0.666 nan 8.150 nan 0.000 0.452 135 W N 1.442 122.714 121.300 -0.047 0.000 2.647 135 W HA 0.548 5.208 4.660 -0.000 0.000 0.328 135 W C -1.027 175.209 176.519 -0.472 0.000 1.018 135 W CA -0.494 56.674 57.345 -0.294 0.000 1.245 135 W CB 1.703 30.868 29.460 -0.492 0.000 1.356 135 W HN 0.608 nan 8.180 nan 0.000 0.443 136 V N 4.735 124.661 119.914 0.020 0.000 3.078 136 V HA 0.486 4.606 4.120 -0.000 0.000 0.311 136 V C -0.297 175.982 176.094 0.308 0.000 1.138 136 V CA -0.840 61.549 62.300 0.148 0.000 1.007 136 V CB 2.269 34.083 31.823 -0.014 0.000 1.045 136 V HN 0.450 nan 8.190 nan 0.000 0.432 137 N N 3.432 122.314 118.700 0.302 0.000 2.463 137 N HA 0.386 5.126 4.740 -0.000 0.000 0.270 137 N C -2.688 172.884 175.510 0.105 0.000 1.205 137 N CA -1.427 51.742 53.050 0.197 0.000 0.974 137 N CB 0.575 39.145 38.487 0.139 0.000 1.197 137 N HN 0.429 nan 8.380 nan 0.000 0.504 138 P HA -0.026 nan 4.420 nan 0.000 0.231 138 P C -0.604 176.707 177.300 0.019 0.000 1.210 138 P CA 1.087 64.209 63.100 0.038 0.000 1.332 138 P CB -0.326 31.393 31.700 0.032 0.000 1.594 139 D N 1.877 122.279 120.400 0.003 0.000 3.888 139 D HA 0.125 4.765 4.640 -0.000 0.000 0.271 139 D C -2.593 173.666 176.300 -0.069 0.000 1.399 139 D CA -1.095 52.891 54.000 -0.024 0.000 0.775 139 D CB -0.146 40.649 40.800 -0.009 0.000 1.356 139 D HN 0.031 nan 8.370 nan 0.000 0.753 140 P HA 0.203 nan 4.420 nan 0.000 0.252 140 P C 0.211 177.430 177.300 -0.135 0.000 1.694 140 P CA 0.001 63.028 63.100 -0.121 0.000 1.163 140 P CB 0.125 31.774 31.700 -0.085 0.000 1.934 141 N N 0.491 119.084 118.700 -0.177 0.000 2.325 141 N HA -0.040 4.700 4.740 -0.000 0.000 0.182 141 N C 1.602 176.991 175.510 -0.202 0.000 1.088 141 N CA 0.304 53.271 53.050 -0.138 0.000 0.879 141 N CB 0.236 38.604 38.487 -0.199 0.000 0.983 141 N HN 0.171 nan 8.380 nan 0.000 0.471 142 V N 0.885 120.566 119.914 -0.388 0.000 2.515 142 V HA -0.101 4.019 4.120 -0.000 0.000 0.250 142 V C 1.833 177.522 176.094 -0.676 0.000 1.058 142 V CA 1.652 63.536 62.300 -0.692 0.000 1.064 142 V CB -0.199 31.123 31.823 -0.835 0.000 0.675 142 V HN 0.131 nan 8.190 nan 0.000 0.461 143 E N -0.403 119.580 120.200 -0.362 0.000 2.204 143 E HA -0.259 4.091 4.350 -0.000 0.000 0.195 143 E C 2.054 178.594 176.600 -0.101 0.000 0.990 143 E CA 1.418 57.724 56.400 -0.157 0.000 0.821 143 E CB 0.078 29.735 29.700 -0.072 0.000 0.750 143 E HN 0.751 nan 8.360 nan 0.000 0.477 144 E N -0.274 119.837 120.200 -0.150 0.000 2.250 144 E HA 0.048 4.398 4.350 -0.000 0.000 0.192 144 E C 1.615 178.036 176.600 -0.297 0.000 0.986 144 E CA 0.837 57.128 56.400 -0.182 0.000 0.849 144 E CB 0.002 29.611 29.700 -0.152 0.000 0.797 144 E HN 0.214 nan 8.360 nan 0.000 0.482 145 A N 0.026 122.695 122.820 -0.251 0.000 2.015 145 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 145 A C 1.506 179.070 177.584 -0.033 0.000 1.163 145 A CA 1.114 53.022 52.037 -0.215 0.000 0.646 145 A CB -0.743 18.017 19.000 -0.401 0.000 0.806 145 A HN 0.399 nan 8.150 nan 0.000 0.448 146 W N -0.435 120.792 121.300 -0.122 0.000 2.576 146 W HA 0.176 4.836 4.660 -0.000 0.000 0.275 146 W C 2.274 178.750 176.519 -0.071 0.000 1.241 146 W CA 0.186 57.488 57.345 -0.071 0.000 1.328 146 W CB -0.616 28.831 29.460 -0.021 0.000 1.092 146 W HN 0.354 nan 8.180 nan 0.000 0.586 147 R N 1.056 121.630 120.500 0.123 0.000 2.127 147 R HA -0.144 4.196 4.340 -0.000 0.000 0.238 147 R C 1.965 178.262 176.300 -0.005 0.000 1.134 147 R CA 1.285 57.404 56.100 0.032 0.000 0.975 147 R CB -0.091 30.188 30.300 -0.037 0.000 0.865 147 R HN 0.138 nan 8.270 nan 0.000 0.447 148 R N -0.781 119.695 120.500 -0.040 0.000 2.161 148 R HA 0.053 4.393 4.340 -0.000 0.000 0.213 148 R C 2.147 178.453 176.300 0.009 0.000 1.055 148 R CA 0.854 56.919 56.100 -0.058 0.000 0.996 148 R CB 0.007 30.218 30.300 -0.148 0.000 0.901 148 R HN 0.172 nan 8.270 nan 0.000 0.456 149 A N 2.360 125.225 122.820 0.075 0.000 1.898 149 A HA -0.124 4.196 4.320 -0.000 0.000 0.214 149 A C 1.906 179.539 177.584 0.081 0.000 1.183 149 A CA 1.052 53.145 52.037 0.093 0.000 0.622 149 A CB -0.180 18.889 19.000 0.115 0.000 0.824 149 A HN 0.160 nan 8.150 nan 0.000 0.444 150 K N -0.871 119.564 120.400 0.060 0.000 2.551 150 K HA 0.041 4.361 4.320 -0.000 0.000 0.192 150 K C 1.222 177.833 176.600 0.019 0.000 1.027 150 K CA 0.909 57.214 56.287 0.030 0.000 1.059 150 K CB -0.199 32.308 32.500 0.011 0.000 0.831 150 K HN 0.336 nan 8.250 nan 0.000 0.508 151 M N 1.244 120.856 119.600 0.019 0.000 2.435 151 M HA 0.073 4.553 4.480 -0.000 0.000 0.265 151 M C 0.889 177.193 176.300 0.006 0.000 1.104 151 M CA 1.335 56.639 55.300 0.005 0.000 1.140 151 M CB 0.361 32.958 32.600 -0.006 0.000 1.372 151 M HN 0.015 nan 8.290 nan 0.000 0.456 152 K N -0.148 120.262 120.400 0.017 0.000 2.455 152 K HA 0.279 4.599 4.320 -0.000 0.000 0.206 152 K C -0.648 175.961 176.600 0.016 0.000 1.027 152 K CA -0.140 56.157 56.287 0.015 0.000 1.113 152 K CB 0.639 33.150 32.500 0.018 0.000 0.850 152 K HN 0.216 nan 8.250 nan 0.000 0.503 153 V N -3.484 116.439 119.914 0.014 0.000 2.823 153 V HA 0.291 4.411 4.120 -0.000 0.000 0.312 153 V C 1.211 177.303 176.094 -0.003 0.000 1.072 153 V CA -0.871 61.431 62.300 0.004 0.000 0.937 153 V CB 1.648 33.470 31.823 -0.001 0.000 1.013 153 V HN -0.042 nan 8.190 nan 0.000 0.430 154 T N 2.042 116.592 114.554 -0.006 0.000 2.624 154 T HA -0.043 4.307 4.350 -0.000 0.000 0.268 154 T C -0.777 173.915 174.700 -0.013 0.000 1.041 154 T CA 2.388 64.484 62.100 -0.007 0.000 1.159 154 T CB -1.329 67.536 68.868 -0.005 0.000 0.863 154 T HN 0.877 nan 8.240 nan 0.000 0.434 155 P HA 0.226 nan 4.420 nan 0.000 0.274 155 P C -0.535 176.753 177.300 -0.019 0.000 1.246 155 P CA 0.060 63.146 63.100 -0.024 0.000 0.795 155 P CB 0.445 32.124 31.700 -0.035 0.000 1.006 156 T N 1.214 115.757 114.554 -0.018 0.000 2.904 156 T HA 0.473 4.823 4.350 -0.000 0.000 0.290 156 T C 0.490 175.179 174.700 -0.017 0.000 1.018 156 T CA 0.041 62.133 62.100 -0.013 0.000 1.075 156 T CB 0.094 68.956 68.868 -0.010 0.000 0.986 156 T HN 0.247 nan 8.240 nan 0.000 0.523 157 I N 2.017 122.578 120.570 -0.015 0.000 3.074 157 I HA 0.402 4.572 4.170 -0.000 0.000 0.310 157 I C -0.427 175.682 176.117 -0.012 0.000 1.153 157 I CA -1.119 60.168 61.300 -0.022 0.000 0.993 157 I CB 2.359 40.337 38.000 -0.037 0.000 1.237 157 I HN 0.420 nan 8.210 nan 0.000 0.443 158 N N 4.076 122.765 118.700 -0.018 0.000 2.417 158 N HA 0.466 5.206 4.740 -0.000 0.000 0.274 158 N C -1.243 174.264 175.510 -0.004 0.000 0.987 158 N CA -0.375 52.673 53.050 -0.002 0.000 0.912 158 N CB 1.412 39.900 38.487 0.001 0.000 1.177 158 N HN 0.458 nan 8.380 nan 0.000 0.490 159 I N 2.418 123.010 120.570 0.037 0.000 2.301 159 I HA 0.120 4.290 4.170 -0.000 0.000 0.292 159 I C 0.154 176.326 176.117 0.091 0.000 1.046 159 I CA -0.332 61.026 61.300 0.097 0.000 1.282 159 I CB 0.691 38.800 38.000 0.182 0.000 1.409 159 I HN 0.317 nan 8.210 nan 0.000 0.484 160 D N 5.193 125.639 120.400 0.076 0.000 2.278 160 D HA 0.233 4.873 4.640 -0.000 0.000 0.245 160 D C -0.923 175.422 176.300 0.074 0.000 1.052 160 D CA -0.152 53.881 54.000 0.055 0.000 0.834 160 D CB 2.154 42.961 40.800 0.012 0.000 1.194 160 D HN 0.329 nan 8.370 nan 0.000 0.481 161 S N 2.133 117.868 115.700 0.058 0.000 2.437 161 S HA 0.476 4.946 4.470 -0.000 0.000 0.305 161 S C 0.442 175.063 174.600 0.035 0.000 1.109 161 S CA -0.430 57.800 58.200 0.050 0.000 1.099 161 S CB 1.122 64.349 63.200 0.046 0.000 1.004 161 S HN 0.431 nan 8.310 nan 0.000 0.475 162 S N 4.883 120.602 115.700 0.031 0.000 2.755 162 S HA 0.317 4.787 4.470 -0.000 0.000 0.165 162 S C -2.289 172.351 174.600 0.066 0.000 0.723 162 S CA -0.206 58.019 58.200 0.042 0.000 0.867 162 S CB -1.181 62.040 63.200 0.035 0.000 0.740 162 S HN 0.583 nan 8.310 nan 0.000 0.568 163 P HA 0.509 nan 4.420 nan 0.000 0.271 163 P C -1.432 175.923 177.300 0.092 0.000 1.380 163 P CA 0.459 63.622 63.100 0.105 0.000 0.992 163 P CB 0.390 32.181 31.700 0.152 0.000 1.230 164 A N 3.076 125.937 122.820 0.069 0.000 1.922 164 A HA 0.464 4.784 4.320 -0.000 0.000 0.272 164 A C 0.677 178.287 177.584 0.044 0.000 1.356 164 A CA -0.323 51.748 52.037 0.058 0.000 1.041 164 A CB -0.260 18.772 19.000 0.052 0.000 1.197 164 A HN 0.412 nan 8.150 nan 0.000 0.533 165 G N 0.318 109.143 108.800 0.042 0.000 3.609 165 G HA2 0.232 4.192 3.960 -0.000 0.000 0.280 165 G HA3 0.232 4.192 3.960 -0.000 0.000 0.280 165 G C 0.101 175.019 174.900 0.029 0.000 1.155 165 G CA -0.137 44.983 45.100 0.033 0.000 0.876 165 G HN 0.682 nan 8.290 nan 0.000 0.535 166 N N 1.133 119.851 118.700 0.030 0.000 3.209 166 N HA 0.455 5.195 4.740 -0.000 0.000 0.309 166 N C 0.563 176.085 175.510 0.020 0.000 1.384 166 N CA -0.477 52.589 53.050 0.025 0.000 1.173 166 N CB 1.080 39.585 38.487 0.029 0.000 1.460 166 N HN 0.272 nan 8.380 nan 0.000 0.534 167 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