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 1vsa_1_K DATA FIRST_RESID 1 DATA SEQUENCE MLMPRRMKYR KQQRGRLKGA TKGGDYVAFG DFGLVALEPA WITAQQIEAA DATA SEQUENCE RVAMVRHFRR GGKIFIRIFP DKPYTKKPLE VRMGKGKGNV EGYVAVVKPG DATA SEQUENCE RVMFEVAGVT EEQAMEALRI AGHKLPIKTK IVRRDAY 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.306 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 L N 2.369 123.599 121.223 0.011 0.000 1.999 2 L HA -0.104 4.236 4.340 -0.000 0.000 0.700 2 L C -0.470 176.409 176.870 0.016 0.000 1.117 2 L CA 0.444 55.292 54.840 0.014 0.000 1.418 2 L CB -1.135 40.932 42.059 0.014 0.000 2.216 2 L HN 0.942 nan 8.230 nan 0.000 0.996 3 M N -0.173 119.436 119.600 0.017 0.000 2.306 3 M HA 0.212 4.692 4.480 -0.000 0.000 0.292 3 M C -0.902 175.411 176.300 0.022 0.000 1.018 3 M CA -0.423 54.888 55.300 0.018 0.000 1.007 3 M CB 0.146 32.755 32.600 0.015 0.000 1.510 3 M HN 0.468 nan 8.290 nan 0.000 0.537 4 P HA -0.056 nan 4.420 nan 0.000 0.220 4 P C 0.431 177.752 177.300 0.035 0.000 1.253 4 P CA 0.908 64.024 63.100 0.027 0.000 0.739 4 P CB 0.214 31.930 31.700 0.027 0.000 0.708 5 R N -3.295 117.229 120.500 0.041 0.000 5.238 5 R HA 0.303 4.643 4.340 -0.000 0.000 0.061 5 R C -0.871 175.462 176.300 0.055 0.000 0.721 5 R CA -0.347 55.786 56.100 0.055 0.000 1.410 5 R CB 0.399 30.738 30.300 0.064 0.000 1.353 5 R HN 0.168 nan 8.270 nan 0.000 0.401 6 R N 2.050 122.577 120.500 0.045 0.000 1.172 6 R HA -0.037 4.303 4.340 -0.000 0.000 0.424 6 R C -1.704 174.583 176.300 -0.021 0.000 1.297 6 R CA 1.435 57.547 56.100 0.021 0.000 0.794 6 R CB -1.706 28.607 30.300 0.023 0.000 2.751 6 R HN 0.703 nan 8.270 nan 0.000 0.511 7 M N 3.124 122.693 119.600 -0.052 0.000 2.479 7 M HA 0.313 4.793 4.480 -0.000 0.000 0.192 7 M C -0.861 175.388 176.300 -0.085 0.000 0.939 7 M CA -1.033 54.149 55.300 -0.197 0.000 0.822 7 M CB 1.779 34.306 32.600 -0.122 0.000 2.615 7 M HN 0.484 nan 8.290 nan 0.000 0.412 8 K N 3.232 123.582 120.400 -0.083 0.000 4.292 8 K HA -0.280 4.040 4.320 -0.000 0.000 0.406 8 K C 0.425 177.164 176.600 0.231 0.000 0.806 8 K CA 1.669 58.016 56.287 0.101 0.000 0.847 8 K CB -1.759 30.802 32.500 0.101 0.000 1.958 8 K HN 1.126 nan 8.250 nan 0.000 0.291 9 Y N 0.817 121.108 120.300 -0.014 0.000 2.418 9 Y HA -0.490 4.060 4.550 -0.000 0.000 0.182 9 Y C 1.063 176.972 175.900 0.015 0.000 1.281 9 Y CA 2.564 60.665 58.100 0.002 0.000 0.917 9 Y CB -0.918 37.544 38.460 0.003 0.000 0.583 9 Y HN 0.611 nan 8.280 nan 0.000 0.613 10 R N 1.144 120.925 120.500 -1.198 0.000 2.188 10 R HA 0.258 4.598 4.340 -0.000 0.000 0.118 10 R C 2.112 178.161 176.300 -0.418 0.000 1.695 10 R CA 0.536 56.092 56.100 -0.907 0.000 1.482 10 R CB -0.829 28.718 30.300 -1.255 0.000 1.232 10 R HN 0.498 nan 8.270 nan 0.000 0.459 11 K N 0.764 120.955 120.400 -0.349 0.000 2.315 11 K HA 0.073 4.393 4.320 -0.000 0.000 0.215 11 K C -0.162 176.453 176.600 0.025 0.000 1.047 11 K CA 0.691 56.923 56.287 -0.091 0.000 1.020 11 K CB -0.337 32.118 32.500 -0.074 0.000 1.211 11 K HN 0.198 nan 8.250 nan 0.000 0.462 12 Q N 0.675 120.503 119.800 0.046 0.000 2.389 12 Q HA -0.058 4.282 4.340 -0.000 0.000 0.281 12 Q C -1.249 174.778 176.000 0.045 0.000 0.984 12 Q CA 0.987 56.841 55.803 0.085 0.000 0.976 12 Q CB -1.984 26.821 28.738 0.111 0.000 1.167 12 Q HN 0.614 nan 8.270 nan 0.000 0.575 13 Q N -0.651 119.161 119.800 0.021 0.000 2.069 13 Q HA -0.212 4.128 4.340 -0.000 0.000 0.056 13 Q C -0.540 175.454 176.000 -0.010 0.000 1.379 13 Q CA 1.676 57.480 55.803 0.001 0.000 0.204 13 Q CB -0.090 28.649 28.738 0.002 0.000 4.410 13 Q HN 0.442 nan 8.270 nan 0.000 0.306 14 R N 0.623 121.105 120.500 -0.030 0.000 2.513 14 R HA 0.723 5.063 4.340 -0.000 0.000 0.283 14 R C -0.532 175.737 176.300 -0.052 0.000 1.535 14 R CA 0.078 56.147 56.100 -0.051 0.000 1.315 14 R CB 0.573 30.830 30.300 -0.072 0.000 1.163 14 R HN 0.777 nan 8.270 nan 0.000 0.573 15 G N 1.407 110.179 108.800 -0.046 0.000 2.750 15 G HA2 0.558 4.518 3.960 -0.000 0.000 0.298 15 G HA3 0.558 4.518 3.960 -0.000 0.000 0.298 15 G C -1.476 173.393 174.900 -0.052 0.000 1.412 15 G CA -0.505 44.566 45.100 -0.047 0.000 1.078 15 G HN 0.544 nan 8.290 nan 0.000 0.573 16 R N 0.570 121.031 120.500 -0.065 0.000 3.197 16 R HA 0.511 4.851 4.340 -0.000 0.000 0.271 16 R C -0.637 175.595 176.300 -0.113 0.000 0.931 16 R CA -0.074 55.974 56.100 -0.087 0.000 0.805 16 R CB -0.291 29.946 30.300 -0.106 0.000 1.572 16 R HN 0.853 nan 8.270 nan 0.000 0.462 17 L N -1.978 119.144 121.223 -0.168 0.000 1.978 17 L HA 0.456 4.796 4.340 -0.000 0.000 0.210 17 L C -0.121 176.561 176.870 -0.314 0.000 1.184 17 L CA 0.633 55.357 54.840 -0.193 0.000 1.208 17 L CB -1.094 40.914 42.059 -0.084 0.000 2.497 17 L HN 0.882 nan 8.230 nan 0.000 0.519 18 K N -0.138 120.123 120.400 -0.232 0.000 6.384 18 K HA 0.423 4.743 4.320 -0.000 0.000 0.807 18 K C -0.717 175.869 176.600 -0.024 0.000 0.954 18 K CA -0.049 56.123 56.287 -0.191 0.000 0.994 18 K CB -0.226 32.212 32.500 -0.104 0.000 1.833 18 K HN 0.322 nan 8.250 nan 0.000 0.905 19 G N -0.577 108.261 108.800 0.064 0.000 2.947 19 G HA2 0.631 4.591 3.960 -0.000 0.000 0.115 19 G HA3 0.631 4.591 3.960 -0.000 0.000 0.115 19 G C -0.315 174.660 174.900 0.126 0.000 1.214 19 G CA 0.347 45.496 45.100 0.082 0.000 1.324 19 G HN 1.530 nan 8.290 nan 0.000 0.645 20 A N -2.129 120.754 122.820 0.106 0.000 2.263 20 A HA 0.430 4.750 4.320 -0.000 0.000 0.150 20 A C 1.273 178.905 177.584 0.081 0.000 1.963 20 A CA 1.681 53.780 52.037 0.102 0.000 1.452 20 A CB -0.774 18.273 19.000 0.079 0.000 1.568 20 A HN 2.263 nan 8.150 nan 0.000 0.323 21 T N 2.969 117.563 114.554 0.066 0.000 3.390 21 T HA -0.280 4.070 4.350 -0.000 0.000 0.385 21 T C 0.760 175.490 174.700 0.049 0.000 0.768 21 T CA 1.620 63.752 62.100 0.053 0.000 1.948 21 T CB -1.720 67.181 68.868 0.056 0.000 1.746 21 T HN 1.448 nan 8.240 nan 0.000 0.630 22 K N 0.278 120.706 120.400 0.046 0.000 4.136 22 K HA -0.083 4.237 4.320 -0.000 0.000 0.271 22 K C 0.731 177.354 176.600 0.038 0.000 0.740 22 K CA 1.360 57.671 56.287 0.040 0.000 0.541 22 K CB -2.477 30.042 32.500 0.033 0.000 1.987 22 K HN 1.865 nan 8.250 nan 0.000 0.418 23 G N -1.492 107.334 108.800 0.043 0.000 2.781 23 G HA2 0.280 4.240 3.960 -0.000 0.000 0.683 23 G HA3 0.280 4.240 3.960 -0.000 0.000 0.683 23 G C 0.013 174.932 174.900 0.032 0.000 1.390 23 G CA 0.016 45.139 45.100 0.038 0.000 0.850 23 G HN 1.327 nan 8.290 nan 0.000 0.557 24 G N -1.078 107.738 108.800 0.028 0.000 2.428 24 G HA2 0.771 4.731 3.960 -0.000 0.000 0.304 24 G HA3 0.771 4.731 3.960 -0.000 0.000 0.304 24 G C -0.962 173.948 174.900 0.018 0.000 1.303 24 G CA 1.145 46.259 45.100 0.022 0.000 0.825 24 G HN 2.253 nan 8.290 nan 0.000 0.484 25 D N -2.684 117.728 120.400 0.020 0.000 10.692 25 D HA -0.102 4.538 4.640 -0.000 0.000 0.310 25 D C -1.526 174.833 176.300 0.098 0.000 3.158 25 D CA -0.095 53.919 54.000 0.023 0.000 2.839 25 D CB -0.190 40.604 40.800 -0.010 0.000 1.230 25 D HN 0.537 nan 8.370 nan 0.000 0.953 26 Y N 2.229 122.487 120.300 -0.069 0.000 2.956 26 Y HA 0.545 5.095 4.550 -0.000 0.000 0.354 26 Y C 1.861 177.732 175.900 -0.049 0.000 1.248 26 Y CA 0.843 58.908 58.100 -0.058 0.000 1.158 26 Y CB -0.448 37.967 38.460 -0.075 0.000 1.418 26 Y HN 0.230 nan 8.280 nan 0.000 0.763 27 V N 0.612 119.977 119.914 -0.916 0.000 2.266 27 V HA 0.226 4.346 4.120 -0.000 0.000 0.234 27 V C 0.427 176.354 176.094 -0.280 0.000 1.008 27 V CA 1.167 63.056 62.300 -0.685 0.000 0.999 27 V CB -1.841 29.532 31.823 -0.750 0.000 0.650 27 V HN 1.319 nan 8.190 nan 0.000 0.477 28 A N -2.752 119.951 122.820 -0.195 0.000 2.519 28 A HA 0.565 4.885 4.320 -0.000 0.000 0.298 28 A C -0.464 177.113 177.584 -0.012 0.000 0.963 28 A CA 0.132 52.095 52.037 -0.123 0.000 0.624 28 A CB -0.457 18.447 19.000 -0.161 0.000 1.356 28 A HN 0.537 nan 8.150 nan 0.000 0.441 29 F N -0.127 119.689 119.950 -0.223 0.000 2.724 29 F HA 0.384 4.911 4.527 -0.000 0.000 0.306 29 F C 1.298 176.814 175.800 -0.473 0.000 1.100 29 F CA 0.401 58.333 58.000 -0.112 0.000 1.255 29 F CB 0.825 39.958 39.000 0.222 0.000 1.072 29 F HN 0.945 nan 8.300 nan 0.000 0.589 30 G N -0.277 107.856 108.800 -1.111 0.000 3.209 30 G HA2 0.179 4.139 3.960 -0.000 0.000 0.236 30 G HA3 0.179 4.139 3.960 -0.000 0.000 0.236 30 G C -1.247 173.320 174.900 -0.556 0.000 1.329 30 G CA -0.223 43.994 45.100 -1.471 0.000 1.015 30 G HN 0.009 nan 8.290 nan 0.000 0.571 31 D N -1.252 118.937 120.400 -0.351 0.000 2.173 31 D HA 0.165 4.805 4.640 -0.000 0.000 0.296 31 D C 0.227 176.442 176.300 -0.143 0.000 1.140 31 D CA -0.471 53.392 54.000 -0.227 0.000 0.952 31 D CB -0.085 40.598 40.800 -0.195 0.000 1.021 31 D HN 0.012 nan 8.370 nan 0.000 0.344 32 F N 1.279 121.190 119.950 -0.064 0.000 2.464 32 F HA 0.218 4.745 4.527 -0.000 0.000 0.322 32 F C 1.274 177.057 175.800 -0.028 0.000 1.244 32 F CA 0.106 58.080 58.000 -0.042 0.000 0.954 32 F CB -0.907 38.075 39.000 -0.030 0.000 1.202 32 F HN 0.096 nan 8.300 nan 0.000 0.616 33 G N 3.978 112.865 108.800 0.145 0.000 2.491 33 G HA2 0.256 4.216 3.960 -0.000 0.000 0.238 33 G HA3 0.256 4.216 3.960 -0.000 0.000 0.238 33 G C -0.675 174.294 174.900 0.114 0.000 1.277 33 G CA -0.625 44.524 45.100 0.082 0.000 0.851 33 G HN 0.431 nan 8.290 nan 0.000 0.573 34 L N 3.870 125.176 121.223 0.137 0.000 2.277 34 L HA 0.506 4.846 4.340 -0.000 0.000 0.284 34 L C 0.211 177.159 176.870 0.131 0.000 1.028 34 L CA -0.714 54.224 54.840 0.162 0.000 0.835 34 L CB 0.711 42.941 42.059 0.284 0.000 1.215 34 L HN 0.391 nan 8.230 nan 0.000 0.425 35 V N 3.340 123.309 119.914 0.091 0.000 2.472 35 V HA 0.913 5.033 4.120 -0.000 0.000 0.290 35 V C 0.615 176.754 176.094 0.075 0.000 1.037 35 V CA -0.499 61.841 62.300 0.067 0.000 0.908 35 V CB 0.918 32.766 31.823 0.042 0.000 0.985 35 V HN 0.872 nan 8.190 nan 0.000 0.454 36 A N 4.143 127.006 122.820 0.071 0.000 2.372 36 A HA 0.771 5.091 4.320 -0.000 0.000 0.271 36 A C 0.728 178.344 177.584 0.055 0.000 1.470 36 A CA 0.279 52.361 52.037 0.074 0.000 0.827 36 A CB 0.283 19.327 19.000 0.072 0.000 1.405 36 A HN 1.081 nan 8.150 nan 0.000 0.536 37 L N -3.334 117.919 121.223 0.050 0.000 2.208 37 L HA 0.223 4.563 4.340 -0.000 0.000 0.133 37 L C -0.002 176.886 176.870 0.031 0.000 1.385 37 L CA -0.208 54.654 54.840 0.037 0.000 1.030 37 L CB -0.658 41.422 42.059 0.035 0.000 2.075 37 L HN 0.526 nan 8.230 nan 0.000 0.482 38 E N 3.072 123.288 120.200 0.028 0.000 2.354 38 E HA 0.179 4.529 4.350 -0.000 0.000 0.269 38 E C -2.330 174.283 176.600 0.022 0.000 1.036 38 E CA -1.451 54.958 56.400 0.015 0.000 0.876 38 E CB 0.538 30.238 29.700 -0.000 0.000 1.009 38 E HN 0.051 nan 8.360 nan 0.000 0.416 39 P HA 0.405 nan 4.420 nan 0.000 0.291 39 P C -1.491 175.817 177.300 0.014 0.000 1.378 39 P CA -0.270 62.850 63.100 0.034 0.000 0.853 39 P CB 1.163 32.886 31.700 0.039 0.000 1.002 40 A N 3.485 126.329 122.820 0.040 0.000 2.511 40 A HA 0.656 4.976 4.320 -0.000 0.000 0.293 40 A C -1.672 176.010 177.584 0.165 0.000 1.098 40 A CA -0.803 51.215 52.037 -0.032 0.000 0.643 40 A CB 0.658 19.510 19.000 -0.247 0.000 1.302 40 A HN 0.319 nan 8.150 nan 0.000 0.446 41 W N 0.654 121.958 121.300 0.006 0.000 2.316 41 W HA 0.653 5.313 4.660 -0.000 0.000 0.311 41 W C -0.149 176.382 176.519 0.020 0.000 1.217 41 W CA -1.286 56.068 57.345 0.015 0.000 1.199 41 W CB 0.279 29.722 29.460 -0.029 0.000 1.202 41 W HN 0.471 nan 8.180 nan 0.000 0.528 42 I N 2.858 123.569 120.570 0.235 0.000 2.822 42 I HA 0.364 4.534 4.170 -0.000 0.000 0.312 42 I C 0.263 176.475 176.117 0.159 0.000 1.011 42 I CA -0.592 60.800 61.300 0.152 0.000 1.105 42 I CB 2.315 40.401 38.000 0.143 0.000 1.291 42 I HN 0.441 nan 8.210 nan 0.000 0.474 43 T N 2.031 116.656 114.554 0.118 0.000 2.829 43 T HA 0.523 4.873 4.350 -0.000 0.000 0.282 43 T C 1.112 175.883 174.700 0.119 0.000 0.990 43 T CA -0.110 62.061 62.100 0.117 0.000 1.028 43 T CB 1.565 70.481 68.868 0.080 0.000 0.951 43 T HN 0.678 nan 8.240 nan 0.000 0.460 44 A N 2.860 125.760 122.820 0.134 0.000 1.929 44 A HA -0.253 4.067 4.320 -0.000 0.000 0.221 44 A C 2.245 179.882 177.584 0.088 0.000 1.211 44 A CA 2.350 54.458 52.037 0.118 0.000 0.657 44 A CB -1.205 17.869 19.000 0.122 0.000 0.827 44 A HN 0.973 nan 8.150 nan 0.000 0.462 45 Q N -1.271 118.575 119.800 0.076 0.000 1.857 45 Q HA -0.298 4.042 4.340 -0.000 0.000 0.237 45 Q C 2.273 178.299 176.000 0.045 0.000 1.004 45 Q CA 1.922 57.757 55.803 0.053 0.000 0.881 45 Q CB -0.399 28.366 28.738 0.045 0.000 0.946 45 Q HN 0.773 nan 8.270 nan 0.000 0.421 46 Q N 0.072 119.897 119.800 0.042 0.000 2.274 46 Q HA -0.273 4.067 4.340 -0.000 0.000 0.217 46 Q C 2.032 178.052 176.000 0.033 0.000 1.008 46 Q CA 1.894 57.717 55.803 0.034 0.000 0.925 46 Q CB -0.586 28.175 28.738 0.038 0.000 0.957 46 Q HN 0.460 nan 8.270 nan 0.000 0.416 47 I N 0.277 120.879 120.570 0.053 0.000 2.076 47 I HA -0.313 3.857 4.170 -0.000 0.000 0.237 47 I C 2.095 178.216 176.117 0.006 0.000 1.059 47 I CA 1.654 62.983 61.300 0.048 0.000 1.317 47 I CB -0.410 37.644 38.000 0.090 0.000 1.037 47 I HN 0.185 nan 8.210 nan 0.000 0.398 48 E N 1.237 121.449 120.200 0.020 0.000 2.049 48 E HA -0.239 4.111 4.350 -0.000 0.000 0.198 48 E C 2.188 178.780 176.600 -0.014 0.000 1.007 48 E CA 1.620 58.023 56.400 0.005 0.000 0.809 48 E CB -0.413 29.298 29.700 0.018 0.000 0.749 48 E HN 0.525 nan 8.360 nan 0.000 0.450 49 A N 0.402 123.218 122.820 -0.007 0.000 2.245 49 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 49 A C 1.982 179.548 177.584 -0.030 0.000 1.171 49 A CA 1.754 53.782 52.037 -0.015 0.000 0.688 49 A CB -0.545 18.451 19.000 -0.006 0.000 0.781 49 A HN 0.305 nan 8.150 nan 0.000 0.479 50 A N -0.083 122.712 122.820 -0.042 0.000 2.051 50 A HA 0.263 4.583 4.320 -0.000 0.000 0.218 50 A C 1.868 179.395 177.584 -0.096 0.000 1.575 50 A CA 0.688 52.687 52.037 -0.063 0.000 0.700 50 A CB -0.360 18.594 19.000 -0.076 0.000 1.245 50 A HN 0.345 nan 8.150 nan 0.000 0.536 51 R N 1.173 121.605 120.500 -0.114 0.000 2.204 51 R HA -0.165 4.175 4.340 -0.000 0.000 0.253 51 R C 1.678 177.900 176.300 -0.131 0.000 1.172 51 R CA 1.528 57.561 56.100 -0.112 0.000 0.994 51 R CB -2.314 27.934 30.300 -0.087 0.000 0.874 51 R HN 0.578 nan 8.270 nan 0.000 0.462 52 V N -0.947 118.904 119.914 -0.106 0.000 2.282 52 V HA -0.263 3.857 4.120 -0.000 0.000 0.227 52 V C 2.121 178.113 176.094 -0.170 0.000 0.985 52 V CA 1.667 63.904 62.300 -0.105 0.000 1.002 52 V CB -1.536 30.246 31.823 -0.068 0.000 0.655 52 V HN 0.314 nan 8.190 nan 0.000 0.484 53 A N 0.454 123.189 122.820 -0.141 0.000 1.906 53 A HA -0.388 3.932 4.320 -0.000 0.000 0.222 53 A C 2.256 179.665 177.584 -0.293 0.000 1.282 53 A CA 3.872 55.819 52.037 -0.150 0.000 0.675 53 A CB -1.007 17.930 19.000 -0.105 0.000 0.838 53 A HN 0.771 nan 8.150 nan 0.000 0.469 54 M N -1.361 117.975 119.600 -0.440 0.000 3.023 54 M HA -0.278 4.202 4.480 -0.000 0.000 0.274 54 M C 2.047 177.092 176.300 -2.091 0.000 1.053 54 M CA 2.519 57.035 55.300 -1.306 0.000 1.063 54 M CB -1.091 31.090 32.600 -0.698 0.000 1.223 54 M HN 0.268 nan 8.290 nan 0.000 0.530 55 V N -0.154 119.193 119.914 -0.944 0.000 2.242 55 V HA -0.394 3.726 4.120 -0.000 0.000 0.257 55 V C 2.394 178.395 176.094 -0.155 0.000 1.073 55 V CA 2.684 64.802 62.300 -0.303 0.000 1.058 55 V CB -0.880 30.890 31.823 -0.087 0.000 0.664 55 V HN 0.471 nan 8.190 nan 0.000 0.451 56 R N -0.828 119.577 120.500 -0.158 0.000 2.115 56 R HA -0.154 4.186 4.340 -0.000 0.000 0.226 56 R C 2.287 178.594 176.300 0.012 0.000 1.100 56 R CA 1.294 57.371 56.100 -0.037 0.000 0.980 56 R CB -0.305 29.975 30.300 -0.033 0.000 0.875 56 R HN 0.790 nan 8.270 nan 0.000 0.445 57 H N -0.481 118.458 119.070 -0.218 0.000 2.562 57 H HA -0.028 4.528 4.556 -0.000 0.000 0.272 57 H C -0.597 174.864 175.328 0.220 0.000 1.019 57 H CA 0.510 56.487 56.048 -0.119 0.000 1.160 57 H CB -0.370 29.226 29.762 -0.276 0.000 1.334 57 H HN 0.204 nan 8.280 nan 0.000 0.611 58 F N 2.206 122.108 119.950 -0.081 0.000 2.577 58 F HA 0.230 4.757 4.527 -0.000 0.000 0.342 58 F C 1.094 176.870 175.800 -0.041 0.000 1.479 58 F CA -1.225 56.700 58.000 -0.125 0.000 1.110 58 F CB 0.342 39.262 39.000 -0.133 0.000 1.306 58 F HN 0.025 nan 8.300 nan 0.000 0.554 59 R N 1.706 122.300 120.500 0.158 0.000 2.358 59 R HA -0.307 4.033 4.340 -0.000 0.000 0.215 59 R C 1.923 178.267 176.300 0.073 0.000 1.059 59 R CA 2.492 58.648 56.100 0.094 0.000 0.817 59 R CB -1.488 28.860 30.300 0.080 0.000 0.823 59 R HN 0.448 nan 8.270 nan 0.000 0.424 60 R N 1.432 121.967 120.500 0.057 0.000 2.226 60 R HA -0.015 4.325 4.340 -0.000 0.000 0.246 60 R C 1.123 177.448 176.300 0.043 0.000 1.161 60 R CA 1.390 57.513 56.100 0.039 0.000 0.997 60 R CB -0.746 29.569 30.300 0.025 0.000 0.870 60 R HN 0.887 nan 8.270 nan 0.000 0.465 61 G N -3.386 105.455 108.800 0.068 0.000 2.352 61 G HA2 0.401 4.361 3.960 -0.000 0.000 0.283 61 G HA3 0.401 4.361 3.960 -0.000 0.000 0.283 61 G C -0.397 174.568 174.900 0.109 0.000 1.308 61 G CA -0.559 44.588 45.100 0.079 0.000 0.892 61 G HN 0.615 nan 8.290 nan 0.000 0.504 62 G N -1.189 107.667 108.800 0.092 0.000 3.400 62 G HA2 0.795 4.755 3.960 -0.000 0.000 0.167 62 G HA3 0.795 4.755 3.960 -0.000 0.000 0.167 62 G C -0.223 174.684 174.900 0.010 0.000 1.196 62 G CA 1.142 46.263 45.100 0.035 0.000 1.174 62 G HN 1.763 nan 8.290 nan 0.000 0.681 63 K N -0.857 119.583 120.400 0.068 0.000 8.187 63 K HA 0.038 4.358 4.320 -0.000 0.000 1.060 63 K C -2.338 174.330 176.600 0.112 0.000 1.525 63 K CA -0.113 56.214 56.287 0.067 0.000 1.046 63 K CB -0.562 31.956 32.500 0.031 0.000 2.443 63 K HN 1.071 nan 8.250 nan 0.000 0.349 64 I N 3.583 124.251 120.570 0.163 0.000 2.897 64 I HA 0.465 4.635 4.170 -0.000 0.000 0.299 64 I C -1.186 175.159 176.117 0.380 0.000 1.527 64 I CA -1.034 60.456 61.300 0.316 0.000 0.979 64 I CB 1.071 39.241 38.000 0.283 0.000 1.360 64 I HN 0.463 nan 8.210 nan 0.000 0.495 65 F N 5.764 125.845 119.950 0.219 0.000 2.429 65 F HA 0.366 4.893 4.527 -0.000 0.000 0.348 65 F C 0.535 176.512 175.800 0.295 0.000 1.109 65 F CA -0.406 57.710 58.000 0.193 0.000 1.232 65 F CB 0.853 39.926 39.000 0.121 0.000 1.157 65 F HN 0.203 nan 8.300 nan 0.000 0.564 66 I N 0.376 121.117 120.570 0.284 0.000 2.778 66 I HA 0.416 4.586 4.170 -0.000 0.000 0.285 66 I C -0.420 175.567 176.117 -0.217 0.000 1.236 66 I CA -0.757 60.603 61.300 0.100 0.000 1.089 66 I CB 0.406 38.669 38.000 0.439 0.000 1.601 66 I HN 0.346 nan 8.210 nan 0.000 0.573 67 R N 4.913 125.148 120.500 -0.441 0.000 2.351 67 R HA 0.602 4.942 4.340 -0.000 0.000 0.318 67 R C -0.448 175.664 176.300 -0.314 0.000 1.055 67 R CA 0.059 55.984 56.100 -0.293 0.000 0.968 67 R CB 0.407 30.566 30.300 -0.234 0.000 0.974 67 R HN 0.773 nan 8.270 nan 0.000 0.439 68 I N -0.425 119.990 120.570 -0.258 0.000 1.557 68 I HA 0.195 4.365 4.170 -0.000 0.000 0.310 68 I C -1.009 175.009 176.117 -0.165 0.000 3.199 68 I CA -1.164 59.957 61.300 -0.299 0.000 1.060 68 I CB -0.472 37.477 38.000 -0.085 0.000 2.582 68 I HN 0.658 nan 8.210 nan 0.000 0.696 69 F N -3.093 116.863 119.950 0.009 0.000 3.008 69 F HA 0.627 5.154 4.527 -0.000 0.000 0.337 69 F C -3.340 172.457 175.800 -0.006 0.000 1.105 69 F CA -1.623 56.375 58.000 -0.003 0.000 0.866 69 F CB 0.836 39.827 39.000 -0.015 0.000 1.571 69 F HN 0.512 nan 8.300 nan 0.000 0.448 70 P HA 0.344 nan 4.420 nan 0.000 0.279 70 P C -1.238 175.811 177.300 -0.419 0.000 1.252 70 P CA 0.179 63.154 63.100 -0.209 0.000 0.811 70 P CB 2.506 33.906 31.700 -0.500 0.000 1.035 71 D N -0.611 119.704 120.400 -0.141 0.000 2.548 71 D HA 0.062 4.702 4.640 -0.000 0.000 0.223 71 D C 0.004 176.448 176.300 0.239 0.000 1.346 71 D CA 0.427 54.359 54.000 -0.114 0.000 1.318 71 D CB 0.661 41.335 40.800 -0.209 0.000 1.669 71 D HN 0.246 nan 8.370 nan 0.000 0.416 72 K N 1.276 121.841 120.400 0.276 0.000 2.535 72 K HA 0.360 4.680 4.320 -0.000 0.000 0.250 72 K C -2.473 174.081 176.600 -0.076 0.000 0.948 72 K CA -1.917 54.418 56.287 0.079 0.000 0.796 72 K CB 3.062 35.544 32.500 -0.029 0.000 1.216 72 K HN -0.266 nan 8.250 nan 0.000 0.432 73 P HA -0.008 nan 4.420 nan 0.000 0.198 73 P C -0.689 176.625 177.300 0.024 0.000 1.020 73 P CA 0.740 63.602 63.100 -0.396 0.000 0.835 73 P CB 0.074 31.429 31.700 -0.574 0.000 0.659 74 Y N -4.743 115.461 120.300 -0.160 0.000 3.097 74 Y HA 0.131 4.681 4.550 -0.000 0.000 0.412 74 Y C 0.194 176.056 175.900 -0.063 0.000 1.225 74 Y CA -0.417 57.640 58.100 -0.073 0.000 1.156 74 Y CB -0.231 38.242 38.460 0.021 0.000 1.983 74 Y HN -0.090 nan 8.280 nan 0.000 0.431 75 T N 0.612 114.518 114.554 -1.080 0.000 2.507 75 T HA 0.277 4.627 4.350 -0.000 0.000 0.180 75 T C -0.678 173.591 174.700 -0.719 0.000 0.681 75 T CA 0.265 61.884 62.100 -0.802 0.000 1.959 75 T CB -0.187 68.270 68.868 -0.685 0.000 2.896 75 T HN 0.557 nan 8.240 nan 0.000 0.391 76 K N 1.784 121.785 120.400 -0.665 0.000 5.379 76 K HA -0.108 4.212 4.320 -0.000 0.000 0.486 76 K C -1.230 175.282 176.600 -0.147 0.000 1.185 76 K CA -0.081 56.051 56.287 -0.259 0.000 1.355 76 K CB -0.522 31.934 32.500 -0.075 0.000 1.722 76 K HN 0.231 nan 8.250 nan 0.000 0.399 77 K N 2.912 123.240 120.400 -0.120 0.000 2.351 77 K HA 0.016 4.336 4.320 -0.000 0.000 0.287 77 K C -1.619 174.954 176.600 -0.045 0.000 1.068 77 K CA -1.070 55.170 56.287 -0.078 0.000 0.998 77 K CB 0.364 32.825 32.500 -0.065 0.000 0.968 77 K HN 0.237 nan 8.250 nan 0.000 0.464 78 P HA -0.246 nan 4.420 nan 0.000 0.224 78 P C 0.197 177.490 177.300 -0.012 0.000 1.153 78 P CA 1.352 64.441 63.100 -0.019 0.000 0.947 78 P CB 0.149 31.838 31.700 -0.019 0.000 0.790 79 L N -3.095 118.119 121.223 -0.014 0.000 2.359 79 L HA 0.406 4.746 4.340 -0.000 0.000 0.256 79 L C -0.539 176.325 176.870 -0.011 0.000 1.026 79 L CA -1.019 53.815 54.840 -0.009 0.000 0.828 79 L CB 1.498 43.553 42.059 -0.007 0.000 1.406 79 L HN 0.067 nan 8.230 nan 0.000 0.413 80 E N -0.495 119.701 120.200 -0.007 0.000 8.281 80 E HA -0.206 4.144 4.350 -0.000 0.000 0.174 80 E C 0.607 177.203 176.600 -0.007 0.000 1.453 80 E CA 0.814 57.210 56.400 -0.007 0.000 2.520 80 E CB -0.884 28.811 29.700 -0.008 0.000 1.431 80 E HN 0.742 nan 8.360 nan 0.000 0.461 81 V N -0.347 119.563 119.914 -0.007 0.000 2.262 81 V HA -0.131 3.989 4.120 -0.000 0.000 0.232 81 V C 0.862 176.951 176.094 -0.009 0.000 1.009 81 V CA 1.897 64.194 62.300 -0.006 0.000 0.995 81 V CB -0.751 31.069 31.823 -0.005 0.000 0.646 81 V HN 1.007 nan 8.190 nan 0.000 0.472 82 R N 1.173 121.665 120.500 -0.012 0.000 4.163 82 R HA 0.370 4.710 4.340 -0.000 0.000 0.311 82 R C -1.176 175.113 176.300 -0.019 0.000 0.807 82 R CA -0.057 56.033 56.100 -0.017 0.000 1.161 82 R CB -1.465 28.827 30.300 -0.013 0.000 1.397 82 R HN 1.200 nan 8.270 nan 0.000 0.494 83 M N 0.685 120.271 119.600 -0.024 0.000 2.310 83 M HA 0.646 5.126 4.480 -0.000 0.000 0.242 83 M C 0.087 176.371 176.300 -0.028 0.000 1.000 83 M CA 0.777 56.063 55.300 -0.023 0.000 0.970 83 M CB 2.013 34.602 32.600 -0.017 0.000 2.191 83 M HN 1.490 nan 8.290 nan 0.000 0.470 84 G N 2.491 111.273 108.800 -0.030 0.000 2.697 84 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.240 84 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.240 84 G C -0.342 174.533 174.900 -0.042 0.000 1.346 84 G CA 0.161 45.241 45.100 -0.033 0.000 0.887 84 G HN 1.279 nan 8.290 nan 0.000 0.569 85 K N -2.706 117.670 120.400 -0.041 0.000 1.682 85 K HA -0.048 4.272 4.320 -0.000 0.000 0.585 85 K C 0.823 177.386 176.600 -0.063 0.000 1.828 85 K CA 1.786 58.045 56.287 -0.048 0.000 0.967 85 K CB -1.371 31.102 32.500 -0.046 0.000 1.624 85 K HN 2.355 nan 8.250 nan 0.000 0.656 86 G N 1.001 109.757 108.800 -0.073 0.000 5.072 86 G HA2 0.285 4.245 3.960 -0.000 0.000 0.208 86 G HA3 0.285 4.245 3.960 -0.000 0.000 0.208 86 G C -0.828 174.007 174.900 -0.108 0.000 0.804 86 G CA -0.449 44.593 45.100 -0.096 0.000 0.619 86 G HN 0.185 nan 8.290 nan 0.000 0.427 87 K N 0.062 120.399 120.400 -0.104 0.000 2.339 87 K HA 0.450 4.770 4.320 -0.000 0.000 0.260 87 K C 1.634 178.155 176.600 -0.131 0.000 0.989 87 K CA 1.461 57.689 56.287 -0.098 0.000 0.888 87 K CB 0.320 32.770 32.500 -0.083 0.000 0.983 87 K HN 1.005 nan 8.250 nan 0.000 0.515 88 G N 0.707 109.449 108.800 -0.096 0.000 2.155 88 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.257 88 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.257 88 G C 0.393 175.244 174.900 -0.081 0.000 0.983 88 G CA 0.772 45.823 45.100 -0.083 0.000 0.676 88 G HN 0.652 nan 8.290 nan 0.000 0.528 89 N N 0.562 119.206 118.700 -0.094 0.000 2.028 89 N HA -0.027 4.713 4.740 -0.000 0.000 0.181 89 N C 1.553 176.995 175.510 -0.114 0.000 1.107 89 N CA 0.908 53.891 53.050 -0.112 0.000 0.920 89 N CB -1.000 37.432 38.487 -0.091 0.000 1.029 89 N HN 0.554 nan 8.380 nan 0.000 0.430 90 V N 1.545 121.413 119.914 -0.077 0.000 3.224 90 V HA -0.072 4.048 4.120 -0.000 0.000 0.295 90 V C 1.510 177.593 176.094 -0.018 0.000 1.187 90 V CA 0.885 63.159 62.300 -0.043 0.000 1.301 90 V CB -1.358 30.454 31.823 -0.018 0.000 1.018 90 V HN 0.462 nan 8.190 nan 0.000 0.432 91 E N 0.854 121.038 120.200 -0.026 0.000 2.228 91 E HA 0.230 4.580 4.350 -0.000 0.000 0.197 91 E C 0.822 177.444 176.600 0.037 0.000 0.909 91 E CA 1.091 57.496 56.400 0.010 0.000 0.911 91 E CB 1.193 30.900 29.700 0.012 0.000 0.887 91 E HN 0.513 nan 8.360 nan 0.000 0.481 92 G N 0.594 109.410 108.800 0.027 0.000 2.659 92 G HA2 0.402 4.362 3.960 -0.000 0.000 0.291 92 G HA3 0.402 4.362 3.960 -0.000 0.000 0.291 92 G C -2.129 172.807 174.900 0.059 0.000 1.379 92 G CA -0.601 44.545 45.100 0.077 0.000 1.254 92 G HN 0.024 nan 8.290 nan 0.000 0.590 93 Y N 1.781 122.129 120.300 0.081 0.000 2.323 93 Y HA 0.539 5.089 4.550 -0.000 0.000 0.331 93 Y C 0.731 176.683 175.900 0.088 0.000 1.092 93 Y CA -0.721 57.422 58.100 0.071 0.000 1.150 93 Y CB 2.034 40.524 38.460 0.050 0.000 1.200 93 Y HN 0.617 nan 8.280 nan 0.000 0.472 94 V N 1.975 122.112 119.914 0.371 0.000 2.547 94 V HA 0.972 5.092 4.120 -0.000 0.000 0.299 94 V C -0.385 175.854 176.094 0.242 0.000 1.040 94 V CA -0.868 61.596 62.300 0.273 0.000 0.913 94 V CB 1.102 33.072 31.823 0.245 0.000 0.992 94 V HN 0.894 nan 8.190 nan 0.000 0.449 95 A N 4.126 127.087 122.820 0.236 0.000 2.306 95 A HA 0.780 5.100 4.320 -0.000 0.000 0.330 95 A C -0.100 177.657 177.584 0.288 0.000 1.146 95 A CA -0.752 51.445 52.037 0.266 0.000 0.827 95 A CB 1.442 20.615 19.000 0.288 0.000 1.178 95 A HN 1.368 nan 8.150 nan 0.000 0.490 96 V N 2.120 122.267 119.914 0.388 0.000 2.493 96 V HA 0.206 4.326 4.120 -0.000 0.000 0.292 96 V C -0.120 176.118 176.094 0.240 0.000 1.016 96 V CA 0.348 62.845 62.300 0.328 0.000 1.097 96 V CB 0.360 32.458 31.823 0.457 0.000 0.947 96 V HN 0.530 nan 8.190 nan 0.000 0.479 97 V N 5.936 125.977 119.914 0.212 0.000 2.483 97 V HA 0.472 4.592 4.120 -0.000 0.000 0.297 97 V C -0.058 176.114 176.094 0.131 0.000 1.027 97 V CA -1.066 61.330 62.300 0.160 0.000 0.855 97 V CB 1.561 33.482 31.823 0.162 0.000 0.995 97 V HN 0.791 nan 8.190 nan 0.000 0.424 98 K N 4.417 124.871 120.400 0.089 0.000 2.156 98 K HA 0.525 4.845 4.320 -0.000 0.000 0.254 98 K C -2.791 173.844 176.600 0.057 0.000 0.950 98 K CA -2.037 54.293 56.287 0.071 0.000 0.849 98 K CB 2.025 34.555 32.500 0.051 0.000 1.100 98 K HN 0.328 nan 8.250 nan 0.000 0.434 99 P HA -0.071 nan 4.420 nan 0.000 0.261 99 P C 0.543 177.865 177.300 0.037 0.000 1.203 99 P CA 1.087 64.211 63.100 0.041 0.000 0.767 99 P CB 0.313 32.035 31.700 0.036 0.000 0.785 100 G N 2.790 111.612 108.800 0.038 0.000 2.220 100 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.269 100 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.269 100 G C 0.621 175.540 174.900 0.031 0.000 0.977 100 G CA -0.386 44.735 45.100 0.035 0.000 0.634 100 G HN 0.530 nan 8.290 nan 0.000 0.539 101 R N 0.280 120.798 120.500 0.030 0.000 2.644 101 R HA 0.173 4.513 4.340 -0.000 0.000 0.265 101 R C 1.255 177.559 176.300 0.008 0.000 0.985 101 R CA 0.598 56.707 56.100 0.016 0.000 1.097 101 R CB 0.145 30.453 30.300 0.014 0.000 0.931 101 R HN 0.266 nan 8.270 nan 0.000 0.419 102 V N 4.215 124.118 119.914 -0.019 0.000 3.376 102 V HA -0.069 4.051 4.120 -0.000 0.000 0.303 102 V C 1.095 177.135 176.094 -0.090 0.000 1.100 102 V CA 0.445 62.723 62.300 -0.036 0.000 1.126 102 V CB 0.793 32.581 31.823 -0.059 0.000 1.085 102 V HN 0.790 nan 8.190 nan 0.000 0.480 103 M N 0.237 119.762 119.600 -0.125 0.000 1.824 103 M HA 0.449 4.929 4.480 -0.000 0.000 0.252 103 M C -0.533 175.094 176.300 -1.122 0.000 1.108 103 M CA 0.554 55.594 55.300 -0.433 0.000 1.017 103 M CB 0.510 33.195 32.600 0.142 0.000 1.847 103 M HN 0.461 nan 8.290 nan 0.000 0.652 104 F N -0.464 119.540 119.950 0.090 0.000 2.773 104 F HA 0.601 5.128 4.527 -0.000 0.000 0.314 104 F C -1.267 174.595 175.800 0.104 0.000 1.160 104 F CA -1.249 56.832 58.000 0.135 0.000 0.920 104 F CB 1.450 40.536 39.000 0.144 0.000 1.323 104 F HN -0.182 nan 8.300 nan 0.000 0.457 105 E N 0.958 121.362 120.200 0.340 0.000 2.542 105 E HA 0.414 4.764 4.350 -0.000 0.000 0.298 105 E C -1.110 175.636 176.600 0.242 0.000 0.980 105 E CA -0.402 56.069 56.400 0.119 0.000 0.792 105 E CB 2.555 32.067 29.700 -0.314 0.000 1.463 105 E HN 0.407 nan 8.360 nan 0.000 0.389 106 V N 1.955 122.004 119.914 0.224 0.000 3.681 106 V HA 0.695 4.814 4.120 -0.000 0.000 0.298 106 V C 0.139 176.337 176.094 0.172 0.000 1.097 106 V CA 0.900 63.321 62.300 0.202 0.000 1.125 106 V CB 1.294 33.193 31.823 0.127 0.000 1.140 106 V HN 0.836 nan 8.190 nan 0.000 0.476 107 A N 0.347 123.236 122.820 0.115 0.000 2.457 107 A HA 0.648 4.968 4.320 -0.000 0.000 0.305 107 A C 0.905 178.499 177.584 0.016 0.000 1.110 107 A CA 0.271 52.350 52.037 0.070 0.000 0.616 107 A CB -0.085 18.979 19.000 0.106 0.000 1.371 107 A HN 2.335 nan 8.150 nan 0.000 0.525 108 G N -1.552 107.250 108.800 0.002 0.000 3.327 108 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.227 108 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.227 108 G C 1.144 176.025 174.900 -0.033 0.000 1.287 108 G CA 1.598 46.687 45.100 -0.019 0.000 0.953 108 G HN 2.446 nan 8.290 nan 0.000 0.549 109 V N 0.510 120.387 119.914 -0.062 0.000 2.394 109 V HA 0.796 4.916 4.120 -0.000 0.000 0.282 109 V C 0.688 176.786 176.094 0.006 0.000 1.031 109 V CA 0.219 62.469 62.300 -0.083 0.000 0.881 109 V CB 0.866 32.549 31.823 -0.232 0.000 0.982 109 V HN 1.077 nan 8.190 nan 0.000 0.451 110 T N 1.834 116.415 114.554 0.045 0.000 2.753 110 T HA 0.243 4.593 4.350 -0.000 0.000 0.309 110 T C 0.892 175.626 174.700 0.058 0.000 1.043 110 T CA 0.195 62.395 62.100 0.166 0.000 0.964 110 T CB 0.176 69.125 68.868 0.134 0.000 1.206 110 T HN 0.970 nan 8.240 nan 0.000 0.528 111 E N -0.043 120.173 120.200 0.027 0.000 2.453 111 E HA -0.125 4.225 4.350 -0.000 0.000 0.207 111 E C 0.630 177.173 176.600 -0.095 0.000 1.212 111 E CA 0.503 56.792 56.400 -0.184 0.000 0.959 111 E CB -0.226 29.348 29.700 -0.210 0.000 0.957 111 E HN 0.557 nan 8.360 nan 0.000 0.540 112 E N 0.586 120.753 120.200 -0.054 0.000 2.110 112 E HA -0.014 4.336 4.350 -0.000 0.000 0.193 112 E C 1.885 178.468 176.600 -0.028 0.000 0.950 112 E CA 0.847 57.231 56.400 -0.027 0.000 0.840 112 E CB 0.212 29.905 29.700 -0.011 0.000 0.809 112 E HN 0.227 nan 8.360 nan 0.000 0.465 113 Q N -0.520 119.219 119.800 -0.102 0.000 2.304 113 Q HA 0.244 4.584 4.340 -0.000 0.000 0.204 113 Q C 2.113 177.961 176.000 -0.253 0.000 0.936 113 Q CA 0.877 56.553 55.803 -0.212 0.000 0.878 113 Q CB 0.123 28.591 28.738 -0.450 0.000 0.983 113 Q HN 0.204 nan 8.270 nan 0.000 0.516 114 A N 1.442 124.121 122.820 -0.236 0.000 1.902 114 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 114 A C 2.120 179.563 177.584 -0.235 0.000 1.181 114 A CA 1.224 53.135 52.037 -0.210 0.000 0.623 114 A CB -0.363 18.577 19.000 -0.099 0.000 0.818 114 A HN 0.176 nan 8.150 nan 0.000 0.443 115 M N -0.398 119.050 119.600 -0.255 0.000 2.661 115 M HA -0.161 4.319 4.480 -0.000 0.000 0.273 115 M C 2.067 178.311 176.300 -0.092 0.000 1.068 115 M CA 1.695 56.864 55.300 -0.218 0.000 1.079 115 M CB -1.621 30.886 32.600 -0.156 0.000 1.223 115 M HN 0.391 nan 8.290 nan 0.000 0.495 116 E N 0.324 120.522 120.200 -0.004 0.000 2.136 116 E HA -0.206 4.144 4.350 -0.000 0.000 0.202 116 E C 1.995 178.684 176.600 0.149 0.000 1.019 116 E CA 1.542 57.994 56.400 0.086 0.000 0.819 116 E CB -0.746 29.095 29.700 0.234 0.000 0.739 116 E HN 0.550 nan 8.360 nan 0.000 0.458 117 A N 1.142 124.075 122.820 0.188 0.000 1.893 117 A HA -0.284 4.036 4.320 -0.000 0.000 0.222 117 A C 2.271 179.947 177.584 0.153 0.000 1.309 117 A CA 2.557 54.759 52.037 0.276 0.000 0.681 117 A CB -0.967 18.086 19.000 0.089 0.000 0.842 117 A HN 0.230 nan 8.150 nan 0.000 0.468 118 L N -1.463 119.794 121.223 0.057 0.000 2.109 118 L HA -0.028 4.312 4.340 -0.000 0.000 0.207 118 L C 2.401 179.274 176.870 0.005 0.000 1.086 118 L CA 1.752 56.612 54.840 0.034 0.000 0.760 118 L CB -0.631 41.433 42.059 0.009 0.000 0.910 118 L HN 0.211 nan 8.230 nan 0.000 0.437 119 R N -0.690 119.789 120.500 -0.035 0.000 2.339 119 R HA 0.089 4.429 4.340 -0.000 0.000 0.199 119 R C 1.710 177.892 176.300 -0.196 0.000 1.018 119 R CA 0.770 56.794 56.100 -0.126 0.000 1.036 119 R CB -0.375 29.838 30.300 -0.145 0.000 0.899 119 R HN 0.379 nan 8.270 nan 0.000 0.473 120 I N -1.936 118.607 120.570 -0.045 0.000 4.124 120 I HA 0.165 4.335 4.170 -0.000 0.000 0.311 120 I C 1.871 178.025 176.117 0.061 0.000 1.259 120 I CA 0.394 61.696 61.300 0.003 0.000 1.315 120 I CB -0.052 37.973 38.000 0.041 0.000 1.223 120 I HN 0.057 nan 8.210 nan 0.000 0.441 121 A N 1.557 124.408 122.820 0.052 0.000 1.841 121 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 121 A C 2.367 179.983 177.584 0.054 0.000 1.199 121 A CA 2.216 54.273 52.037 0.032 0.000 0.621 121 A CB -1.541 17.470 19.000 0.018 0.000 0.835 121 A HN 0.403 nan 8.150 nan 0.000 0.445 122 G N -1.390 107.450 108.800 0.066 0.000 2.491 122 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.218 122 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.218 122 G C 1.489 176.473 174.900 0.141 0.000 1.180 122 G CA 1.292 46.446 45.100 0.090 0.000 0.774 122 G HN 0.779 nan 8.290 nan 0.000 0.562 123 H N 1.259 120.332 119.070 0.006 0.000 2.321 123 H HA -0.217 4.339 4.556 -0.000 0.000 0.295 123 H C 2.718 178.041 175.328 -0.008 0.000 1.102 123 H CA 1.672 57.718 56.048 -0.003 0.000 1.266 123 H CB 0.135 29.892 29.762 -0.008 0.000 1.363 123 H HN 0.526 nan 8.280 nan 0.000 0.492 124 K N 0.667 121.135 120.400 0.114 0.000 2.127 124 K HA -0.125 4.195 4.320 -0.000 0.000 0.208 124 K C 1.165 177.776 176.600 0.019 0.000 1.047 124 K CA 1.301 57.612 56.287 0.040 0.000 0.927 124 K CB -0.067 32.446 32.500 0.021 0.000 0.716 124 K HN 0.155 nan 8.250 nan 0.000 0.450 125 L N 0.090 121.333 121.223 0.032 0.000 2.492 125 L HA 0.289 4.629 4.340 -0.000 0.000 0.263 125 L C -1.563 175.311 176.870 0.007 0.000 1.062 125 L CA -2.271 52.580 54.840 0.019 0.000 0.817 125 L CB 1.451 43.531 42.059 0.035 0.000 1.441 125 L HN 0.047 nan 8.230 nan 0.000 0.493 126 P HA -0.006 nan 4.420 nan 0.000 0.220 126 P C 0.678 177.981 177.300 0.006 0.000 1.154 126 P CA 0.798 63.890 63.100 -0.014 0.000 0.830 126 P CB 0.416 32.102 31.700 -0.024 0.000 0.803 127 I N -2.190 118.391 120.570 0.019 0.000 3.079 127 I HA 0.319 4.489 4.170 -0.000 0.000 0.295 127 I C 0.168 176.319 176.117 0.055 0.000 1.094 127 I CA -0.523 60.797 61.300 0.032 0.000 1.295 127 I CB 0.833 38.852 38.000 0.032 0.000 1.443 127 I HN -0.255 nan 8.210 nan 0.000 0.607 128 K N 0.779 121.213 120.400 0.057 0.000 2.208 128 K HA 0.587 4.907 4.320 -0.000 0.000 0.241 128 K C -0.793 175.841 176.600 0.058 0.000 1.087 128 K CA -0.777 55.550 56.287 0.066 0.000 0.883 128 K CB 1.867 34.408 32.500 0.068 0.000 1.360 128 K HN 0.812 nan 8.250 nan 0.000 0.496 129 T N -0.635 113.949 114.554 0.049 0.000 2.681 129 T HA 0.490 4.840 4.350 -0.000 0.000 0.296 129 T C -1.604 173.113 174.700 0.029 0.000 1.157 129 T CA -0.688 61.441 62.100 0.048 0.000 1.025 129 T CB 1.392 70.302 68.868 0.069 0.000 1.441 129 T HN 0.301 nan 8.240 nan 0.000 0.504 130 K N 0.286 120.705 120.400 0.031 0.000 2.318 130 K HA 0.544 4.864 4.320 -0.000 0.000 0.265 130 K C 0.066 176.682 176.600 0.027 0.000 1.055 130 K CA -0.677 55.620 56.287 0.017 0.000 0.896 130 K CB 1.255 33.766 32.500 0.018 0.000 1.479 130 K HN 0.801 nan 8.250 nan 0.000 0.449 131 I N -2.156 118.430 120.570 0.027 0.000 3.653 131 I HA 0.344 4.514 4.170 -0.000 0.000 0.268 131 I C 0.810 176.988 176.117 0.102 0.000 1.287 131 I CA -0.673 60.672 61.300 0.075 0.000 0.839 131 I CB 0.525 38.579 38.000 0.090 0.000 1.644 131 I HN 0.217 nan 8.210 nan 0.000 0.767 132 V N 0.666 120.683 119.914 0.172 0.000 4.635 132 V HA 0.617 4.737 4.120 -0.000 0.000 0.272 132 V C 0.595 176.719 176.094 0.050 0.000 1.265 132 V CA 0.459 62.806 62.300 0.078 0.000 0.747 132 V CB 1.037 32.882 31.823 0.038 0.000 1.246 132 V HN 1.238 nan 8.190 nan 0.000 0.404 133 R N -0.615 119.880 120.500 -0.008 0.000 3.977 133 R HA 0.181 4.521 4.340 -0.000 0.000 0.093 133 R C 0.943 177.205 176.300 -0.064 0.000 0.611 133 R CA 0.241 56.326 56.100 -0.025 0.000 0.434 133 R CB -0.720 29.571 30.300 -0.015 0.000 1.155 133 R HN 0.477 nan 8.270 nan 0.000 0.329 134 R N 0.281 120.740 120.500 -0.067 0.000 4.019 134 R HA 0.210 4.550 4.340 -0.000 0.000 0.140 134 R C 0.329 176.569 176.300 -0.099 0.000 1.486 134 R CA 1.712 57.761 56.100 -0.084 0.000 1.119 134 R CB -0.696 29.554 30.300 -0.083 0.000 1.357 134 R HN 0.638 nan 8.270 nan 0.000 0.449 135 D N -0.255 120.088 120.400 -0.093 0.000 4.082 135 D HA -0.250 4.390 4.640 -0.000 0.000 0.219 135 D C -0.840 175.397 176.300 -0.105 0.000 1.343 135 D CA 2.930 56.862 54.000 -0.113 0.000 2.348 135 D CB -1.444 39.244 40.800 -0.187 0.000 1.236 135 D HN 0.598 nan 8.370 nan 0.000 0.406 136 A N -0.388 122.368 122.820 -0.106 0.000 1.897 136 A HA 0.527 4.847 4.320 -0.000 0.000 0.285 136 A C -0.787 176.997 177.584 0.333 0.000 1.261 136 A CA 0.187 52.244 52.037 0.033 0.000 0.936 136 A CB -0.469 18.672 19.000 0.236 0.000 1.240 136 A HN 0.863 nan 8.150 nan 0.000 0.434 137 Y N 0.000 120.259 120.300 -0.068 0.000 2.660 137 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 137 Y CA 0.000 58.075 58.100 -0.042 0.000 1.940 137 Y CB 0.000 38.466 38.460 0.010 0.000 1.050 137 Y HN 0.000 nan 8.280 nan 0.000 0.758