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 1q6w_1_K DATA FIRST_RESID 11 DATA SEQUENCE NPIYFESIQI GEKIEGLPRT VTETDIWTFA YLTADFFPLH TDVEFAKKTI DATA SEQUENCE FGKPIAQGXL VLSIALGXVD QVILSNYDVS SVIAFFGIKD VRFLRPVFIG DATA SEQUENCE DTIAASAEVV EKQDFDEKSG VVTYKLEVKN QRGELVLTAL YSALIRKTP 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 11 N HA 0.000 nan 4.740 nan 0.000 0.220 11 N C 0.000 175.590 175.510 0.133 0.000 1.280 11 N CA 0.000 53.112 53.050 0.104 0.000 0.885 11 N CB 0.000 38.521 38.487 0.057 0.000 1.341 12 P HA 0.310 nan 4.420 nan 0.000 0.277 12 P C -0.544 176.622 177.300 -0.224 0.000 1.240 12 P CA -0.106 62.918 63.100 -0.126 0.000 0.798 12 P CB 0.982 32.521 31.700 -0.267 0.000 0.979 13 I N -0.023 120.337 120.570 -0.352 0.000 2.362 13 I HA 0.463 4.633 4.170 0.000 0.000 0.289 13 I C -0.537 175.349 176.117 -0.385 0.000 0.994 13 I CA -1.163 59.939 61.300 -0.329 0.000 1.158 13 I CB 0.797 38.510 38.000 -0.478 0.000 1.315 13 I HN 0.181 nan 8.210 nan 0.000 0.451 14 Y N 3.665 123.954 120.300 -0.019 0.000 2.519 14 Y HA 0.331 4.881 4.550 0.000 0.000 0.324 14 Y C 0.952 176.891 175.900 0.065 0.000 1.214 14 Y CA -0.542 57.581 58.100 0.039 0.000 1.260 14 Y CB 0.580 39.071 38.460 0.051 0.000 1.311 14 Y HN 0.587 nan 8.280 nan 0.000 0.505 15 F N 1.899 121.924 119.950 0.126 0.000 2.087 15 F HA -0.294 4.233 4.527 0.000 0.000 0.299 15 F C 2.179 177.992 175.800 0.021 0.000 1.100 15 F CA 2.287 60.311 58.000 0.040 0.000 1.226 15 F CB -0.101 38.922 39.000 0.038 0.000 0.983 15 F HN 0.650 nan 8.300 nan 0.000 0.479 16 E N -0.828 119.373 120.200 0.002 0.000 2.268 16 E HA -0.131 4.219 4.350 0.000 0.000 0.195 16 E C 2.158 178.688 176.600 -0.118 0.000 0.995 16 E CA 1.236 57.561 56.400 -0.126 0.000 0.836 16 E CB -0.967 28.727 29.700 -0.011 0.000 0.763 16 E HN 0.394 nan 8.360 nan 0.000 0.491 17 S N 0.756 116.429 115.700 -0.044 0.000 2.406 17 S HA 0.023 4.493 4.470 0.000 0.000 0.228 17 S C 1.076 175.608 174.600 -0.112 0.000 1.020 17 S CA 0.164 58.336 58.200 -0.047 0.000 0.965 17 S CB 0.010 63.211 63.200 0.001 0.000 0.798 17 S HN 0.172 nan 8.310 nan 0.000 0.488 18 I N 3.783 124.253 120.570 -0.167 0.000 2.517 18 I HA 0.136 4.306 4.170 0.000 0.000 0.285 18 I C 0.344 176.322 176.117 -0.232 0.000 1.106 18 I CA 0.182 61.367 61.300 -0.191 0.000 1.402 18 I CB -0.413 37.470 38.000 -0.194 0.000 1.399 18 I HN 0.378 nan 8.210 nan 0.000 0.535 19 Q N 6.223 125.920 119.800 -0.171 0.000 2.340 19 Q HA 0.617 4.957 4.340 0.000 0.000 0.268 19 Q C -0.611 175.299 176.000 -0.150 0.000 1.031 19 Q CA -0.920 54.785 55.803 -0.162 0.000 0.804 19 Q CB 2.333 31.003 28.738 -0.113 0.000 1.286 19 Q HN 0.443 nan 8.270 nan 0.000 0.448 20 I N 2.216 122.690 120.570 -0.160 0.000 2.826 20 I HA -0.033 4.137 4.170 0.000 0.000 0.295 20 I C 1.168 177.224 176.117 -0.101 0.000 1.213 20 I CA 1.992 63.205 61.300 -0.146 0.000 1.436 20 I CB 0.007 37.930 38.000 -0.129 0.000 1.348 20 I HN 1.174 nan 8.210 nan 0.000 0.570 21 G N 4.233 112.978 108.800 -0.091 0.000 2.278 21 G HA2 -0.185 3.775 3.960 0.000 0.000 0.210 21 G HA3 -0.185 3.775 3.960 0.000 0.000 0.210 21 G C 0.113 174.993 174.900 -0.034 0.000 1.000 21 G CA -0.542 44.525 45.100 -0.055 0.000 0.635 21 G HN 0.628 nan 8.290 nan 0.000 0.495 22 E N 1.169 121.346 120.200 -0.038 0.000 2.414 22 E HA 0.398 4.748 4.350 0.000 0.000 0.263 22 E C 0.089 176.706 176.600 0.028 0.000 1.000 22 E CA 0.414 56.813 56.400 -0.002 0.000 0.914 22 E CB 0.950 30.650 29.700 -0.001 0.000 0.948 22 E HN 0.391 nan 8.360 nan 0.000 0.444 23 K N 3.441 123.867 120.400 0.044 0.000 2.316 23 K HA 0.436 4.756 4.320 0.000 0.000 0.251 23 K C -1.160 175.483 176.600 0.071 0.000 0.934 23 K CA -0.613 55.711 56.287 0.061 0.000 0.802 23 K CB 1.051 33.575 32.500 0.041 0.000 1.171 23 K HN 0.417 nan 8.250 nan 0.000 0.426 24 I N 2.731 123.350 120.570 0.082 0.000 2.378 24 I HA 0.220 4.390 4.170 0.000 0.000 0.291 24 I C -0.615 175.531 176.117 0.049 0.000 0.992 24 I CA -0.803 60.538 61.300 0.069 0.000 1.154 24 I CB 1.897 39.940 38.000 0.071 0.000 1.315 24 I HN 0.585 nan 8.210 nan 0.000 0.448 25 E N 4.230 124.451 120.200 0.036 0.000 2.092 25 E HA 0.460 4.810 4.350 0.000 0.000 0.271 25 E C 0.008 176.617 176.600 0.015 0.000 0.919 25 E CA -0.255 56.159 56.400 0.025 0.000 0.760 25 E CB 1.476 31.189 29.700 0.020 0.000 1.106 25 E HN 0.683 nan 8.360 nan 0.000 0.408 26 G N 3.296 112.103 108.800 0.011 0.000 2.507 26 G HA2 0.237 4.197 3.960 0.000 0.000 0.271 26 G HA3 0.237 4.197 3.960 0.000 0.000 0.271 26 G C -0.634 174.266 174.900 -0.001 0.000 1.189 26 G CA -0.654 44.447 45.100 0.001 0.000 0.859 26 G HN 0.526 nan 8.290 nan 0.000 0.542 27 L N 2.062 123.282 121.223 -0.005 0.000 2.313 27 L HA 0.359 4.699 4.340 0.000 0.000 0.282 27 L C -1.827 175.040 176.870 -0.004 0.000 1.092 27 L CA -1.143 53.695 54.840 -0.004 0.000 0.831 27 L CB 0.853 42.908 42.059 -0.007 0.000 1.159 27 L HN 0.244 nan 8.230 nan 0.000 0.442 28 P HA 0.285 nan 4.420 nan 0.000 0.269 28 P C -1.312 175.987 177.300 -0.001 0.000 1.209 28 P CA -0.044 63.055 63.100 -0.000 0.000 0.776 28 P CB 0.478 32.181 31.700 0.004 0.000 0.876 29 R N -0.748 119.750 120.500 -0.002 0.000 2.604 29 R HA 0.560 4.900 4.340 0.000 0.000 0.270 29 R C -1.326 174.974 176.300 -0.000 0.000 1.052 29 R CA -0.818 55.281 56.100 -0.002 0.000 0.902 29 R CB 0.320 30.616 30.300 -0.006 0.000 1.233 29 R HN 0.150 nan 8.270 nan 0.000 0.455 30 T N 2.208 116.765 114.554 0.004 0.000 2.737 30 T HA 0.087 4.437 4.350 0.000 0.000 0.296 30 T C 0.228 174.932 174.700 0.006 0.000 0.922 30 T CA -0.434 61.672 62.100 0.010 0.000 1.079 30 T CB 1.065 69.942 68.868 0.015 0.000 0.892 30 T HN 0.420 nan 8.240 nan 0.000 0.514 31 V N 4.759 124.674 119.914 0.003 0.000 2.585 31 V HA 0.396 4.516 4.120 0.000 0.000 0.296 31 V C 0.492 176.594 176.094 0.014 0.000 1.035 31 V CA 0.617 62.912 62.300 -0.007 0.000 1.084 31 V CB 1.201 33.006 31.823 -0.029 0.000 0.953 31 V HN 1.000 nan 8.190 nan 0.000 0.483 32 T N 3.480 118.044 114.554 0.017 0.000 2.888 32 T HA 0.305 4.655 4.350 0.000 0.000 0.288 32 T C 0.844 175.581 174.700 0.063 0.000 1.063 32 T CA 0.192 62.313 62.100 0.034 0.000 1.010 32 T CB 1.753 70.635 68.868 0.023 0.000 1.214 32 T HN 0.920 nan 8.240 nan 0.000 0.533 33 E N 0.353 120.591 120.200 0.064 0.000 2.058 33 E HA -0.153 4.197 4.350 0.000 0.000 0.194 33 E C 1.596 178.285 176.600 0.148 0.000 0.997 33 E CA 2.057 58.521 56.400 0.106 0.000 0.801 33 E CB -0.330 29.332 29.700 -0.062 0.000 0.746 33 E HN 0.758 nan 8.360 nan 0.000 0.450 34 T N 1.382 115.967 114.554 0.052 0.000 2.699 34 T HA -0.176 4.174 4.350 0.000 0.000 0.268 34 T C 1.300 176.051 174.700 0.086 0.000 1.036 34 T CA 1.502 63.640 62.100 0.062 0.000 1.147 34 T CB -0.362 68.527 68.868 0.034 0.000 0.862 34 T HN 0.227 nan 8.240 nan 0.000 0.446 35 D N 0.886 121.325 120.400 0.064 0.000 2.092 35 D HA -0.070 4.570 4.640 0.000 0.000 0.193 35 D C 2.224 178.541 176.300 0.029 0.000 0.994 35 D CA 0.829 54.850 54.000 0.035 0.000 0.828 35 D CB -0.264 40.536 40.800 0.001 0.000 0.963 35 D HN 0.244 nan 8.370 nan 0.000 0.450 36 I N 0.162 120.764 120.570 0.053 0.000 2.127 36 I HA -0.264 3.906 4.170 0.000 0.000 0.241 36 I C 2.640 178.672 176.117 -0.141 0.000 1.075 36 I CA 1.075 62.360 61.300 -0.025 0.000 1.334 36 I CB -1.279 36.773 38.000 0.086 0.000 1.040 36 I HN 0.260 nan 8.210 nan 0.000 0.405 37 W N 1.532 122.669 121.300 -0.272 0.000 2.363 37 W HA -0.194 4.466 4.660 0.000 0.000 0.296 37 W C 2.690 178.750 176.519 -0.765 0.000 1.212 37 W CA 1.636 58.658 57.345 -0.539 0.000 1.260 37 W CB -0.625 28.544 29.460 -0.485 0.000 1.131 37 W HN 0.208 nan 8.180 nan 0.000 0.530 38 T N 0.513 114.937 114.554 -0.216 0.000 2.708 38 T HA -0.248 4.102 4.350 0.000 0.000 0.266 38 T C 1.433 176.088 174.700 -0.075 0.000 1.037 38 T CA 1.559 63.602 62.100 -0.094 0.000 1.146 38 T CB -0.749 68.151 68.868 0.054 0.000 0.865 38 T HN 0.003 nan 8.240 nan 0.000 0.435 39 F N 1.954 121.773 119.950 -0.218 0.000 2.134 39 F HA 0.017 4.544 4.527 0.000 0.000 0.299 39 F C 2.425 178.046 175.800 -0.299 0.000 1.097 39 F CA 0.869 58.736 58.000 -0.221 0.000 1.264 39 F CB -0.597 38.252 39.000 -0.252 0.000 1.001 39 F HN 0.135 nan 8.300 nan 0.000 0.479 40 A N -0.485 122.081 122.820 -0.423 0.000 1.902 40 A HA -0.202 4.118 4.320 0.000 0.000 0.217 40 A C 2.033 179.354 177.584 -0.437 0.000 1.181 40 A CA 1.680 53.278 52.037 -0.733 0.000 0.623 40 A CB -1.374 16.748 19.000 -1.464 0.000 0.818 40 A HN 0.468 nan 8.150 nan 0.000 0.443 41 Y N -0.725 119.424 120.300 -0.251 0.000 2.114 41 Y HA -0.164 4.386 4.550 0.000 0.000 0.284 41 Y C 2.290 178.142 175.900 -0.079 0.000 1.143 41 Y CA 0.911 59.009 58.100 -0.003 0.000 1.135 41 Y CB -1.352 37.150 38.460 0.070 0.000 0.980 41 Y HN 0.300 nan 8.280 nan 0.000 0.499 42 L N 0.143 121.376 121.223 0.016 0.000 2.043 42 L HA -0.197 4.143 4.340 0.000 0.000 0.212 42 L C 2.205 178.954 176.870 -0.201 0.000 1.075 42 L CA 2.717 57.491 54.840 -0.109 0.000 0.752 42 L CB -1.125 40.818 42.059 -0.195 0.000 0.891 42 L HN 0.437 nan 8.230 nan 0.000 0.432 43 T N -3.489 110.858 114.554 -0.345 0.000 3.086 43 T HA 0.403 4.753 4.350 0.000 0.000 0.250 43 T C 1.122 175.736 174.700 -0.144 0.000 1.074 43 T CA 0.268 62.178 62.100 -0.315 0.000 0.988 43 T CB -0.352 68.202 68.868 -0.524 0.000 0.988 43 T HN 0.700 nan 8.240 nan 0.000 0.530 44 A N 1.193 123.986 122.820 -0.045 0.000 2.771 44 A HA -0.174 4.146 4.320 0.000 0.000 0.294 44 A C 0.254 177.905 177.584 0.113 0.000 1.500 44 A CA 1.055 53.151 52.037 0.098 0.000 0.829 44 A CB -2.319 16.715 19.000 0.057 0.000 0.998 44 A HN 0.707 nan 8.150 nan 0.000 0.526 45 D N -1.126 119.273 120.400 -0.001 0.000 2.461 45 D HA 0.567 5.207 4.640 0.000 0.000 0.240 45 D C -0.644 175.607 176.300 -0.081 0.000 1.094 45 D CA -0.525 53.478 54.000 0.006 0.000 0.868 45 D CB -0.031 40.733 40.800 -0.061 0.000 1.062 45 D HN 0.128 nan 8.370 nan 0.000 0.530 46 F N 4.069 123.999 119.950 -0.033 0.000 2.611 46 F HA 0.286 4.813 4.527 0.000 0.000 0.321 46 F C 0.138 175.900 175.800 -0.063 0.000 1.208 46 F CA -0.880 57.072 58.000 -0.081 0.000 1.249 46 F CB -0.142 38.798 39.000 -0.100 0.000 1.514 46 F HN 0.269 nan 8.300 nan 0.000 0.561 47 F N 5.393 125.303 119.950 -0.068 0.000 2.571 47 F HA 0.165 4.692 4.527 -0.000 0.000 0.384 47 F C -0.990 174.635 175.800 -0.291 0.000 1.058 47 F CA -2.505 55.404 58.000 -0.150 0.000 1.200 47 F CB 0.677 39.624 39.000 -0.089 0.000 1.077 47 F HN 0.131 nan 8.300 nan 0.000 0.558 48 P HA -0.279 nan 4.420 nan 0.000 0.218 48 P C 1.989 178.876 177.300 -0.689 0.000 1.146 48 P CA 1.453 64.003 63.100 -0.917 0.000 0.820 48 P CB 0.120 30.855 31.700 -1.609 0.000 0.778 49 L N -1.224 119.574 121.223 -0.709 0.000 2.191 49 L HA -0.143 4.197 4.340 0.000 0.000 0.212 49 L C 2.432 179.162 176.870 -0.234 0.000 1.103 49 L CA 1.589 56.307 54.840 -0.203 0.000 0.769 49 L CB -0.488 41.525 42.059 -0.076 0.000 0.908 49 L HN 0.106 nan 8.230 nan 0.000 0.438 50 H N -2.030 117.016 119.070 -0.041 0.000 2.516 50 H HA 0.105 4.661 4.556 0.000 0.000 0.284 50 H C 1.529 176.732 175.328 -0.208 0.000 0.999 50 H CA 1.451 57.422 56.048 -0.129 0.000 1.303 50 H CB 0.148 29.781 29.762 -0.216 0.000 1.452 50 H HN 0.361 nan 8.280 nan 0.000 0.530 51 T N -1.835 112.642 114.554 -0.129 0.000 3.200 51 T HA 0.110 4.460 4.350 0.000 0.000 0.284 51 T C -0.037 174.767 174.700 0.174 0.000 1.009 51 T CA -0.425 61.595 62.100 -0.132 0.000 0.907 51 T CB 0.430 69.058 68.868 -0.401 0.000 1.120 51 T HN -0.023 nan 8.240 nan 0.000 0.534 52 D N 1.089 121.558 120.400 0.114 0.000 2.389 52 D HA 0.301 4.941 4.640 0.000 0.000 0.256 52 D C 1.223 177.641 176.300 0.197 0.000 1.239 52 D CA -0.469 53.617 54.000 0.143 0.000 0.925 52 D CB 1.843 42.666 40.800 0.038 0.000 1.145 52 D HN -0.070 nan 8.370 nan 0.000 0.542 53 V N 3.602 123.641 119.914 0.208 0.000 2.324 53 V HA -0.254 3.866 4.120 0.000 0.000 0.250 53 V C 2.153 178.342 176.094 0.159 0.000 1.060 53 V CA 1.727 64.135 62.300 0.180 0.000 1.042 53 V CB -0.226 31.685 31.823 0.146 0.000 0.650 53 V HN 0.471 nan 8.190 nan 0.000 0.450 54 E N -0.640 119.648 120.200 0.147 0.000 2.077 54 E HA -0.187 4.163 4.350 0.000 0.000 0.193 54 E C 1.822 178.506 176.600 0.140 0.000 0.989 54 E CA 1.280 57.751 56.400 0.120 0.000 0.800 54 E CB -0.424 29.335 29.700 0.100 0.000 0.746 54 E HN 0.611 nan 8.360 nan 0.000 0.452 55 F N 0.684 120.644 119.950 0.017 0.000 2.102 55 F HA -0.127 4.400 4.527 -0.000 0.000 0.298 55 F C 2.040 177.849 175.800 0.015 0.000 1.105 55 F CA 1.508 59.504 58.000 -0.008 0.000 1.239 55 F CB -0.579 38.387 39.000 -0.057 0.000 0.991 55 F HN 0.038 nan 8.300 nan 0.000 0.474 56 A N 0.465 123.505 122.820 0.366 0.000 1.948 56 A HA -0.258 4.062 4.320 0.000 0.000 0.220 56 A C 2.236 179.904 177.584 0.139 0.000 1.177 56 A CA 2.018 54.221 52.037 0.278 0.000 0.636 56 A CB -0.788 18.365 19.000 0.255 0.000 0.815 56 A HN 0.503 nan 8.150 nan 0.000 0.449 57 K N -0.195 120.259 120.400 0.090 0.000 2.103 57 K HA -0.160 4.160 4.320 0.000 0.000 0.207 57 K C 1.468 178.063 176.600 -0.008 0.000 1.048 57 K CA 1.728 58.043 56.287 0.047 0.000 0.930 57 K CB -0.164 32.357 32.500 0.035 0.000 0.716 57 K HN 0.477 nan 8.250 nan 0.000 0.444 58 K N 0.881 121.229 120.400 -0.087 0.000 2.458 58 K HA -0.007 4.313 4.320 0.000 0.000 0.194 58 K C 0.734 177.240 176.600 -0.156 0.000 1.024 58 K CA 0.399 56.600 56.287 -0.144 0.000 1.108 58 K CB 0.301 32.665 32.500 -0.227 0.000 0.846 58 K HN 0.256 nan 8.250 nan 0.000 0.518 59 T N -2.430 112.072 114.554 -0.086 0.000 2.897 59 T HA 0.248 4.598 4.350 0.000 0.000 0.278 59 T C 1.121 175.809 174.700 -0.021 0.000 0.981 59 T CA -0.885 61.200 62.100 -0.024 0.000 0.973 59 T CB 1.208 70.175 68.868 0.166 0.000 1.092 59 T HN 0.058 nan 8.240 nan 0.000 0.543 60 I N -0.454 120.037 120.570 -0.132 0.000 2.916 60 I HA 0.038 4.208 4.170 0.000 0.000 0.267 60 I C 0.800 176.732 176.117 -0.308 0.000 1.263 60 I CA 1.001 62.133 61.300 -0.279 0.000 1.471 60 I CB -0.202 37.532 38.000 -0.444 0.000 1.089 60 I HN 0.653 nan 8.210 nan 0.000 0.468 61 F N 0.162 120.176 119.950 0.106 0.000 2.656 61 F HA 0.286 4.813 4.527 -0.000 0.000 0.291 61 F C 2.107 178.029 175.800 0.203 0.000 1.122 61 F CA 0.729 58.845 58.000 0.193 0.000 1.427 61 F CB -0.195 38.922 39.000 0.196 0.000 1.125 61 F HN 0.180 nan 8.300 nan 0.000 0.583 62 G N -0.052 108.914 108.800 0.278 0.000 2.779 62 G HA2 -0.282 3.678 3.960 0.000 0.000 0.230 62 G HA3 -0.282 3.678 3.960 0.000 0.000 0.230 62 G C 0.686 175.705 174.900 0.198 0.000 1.243 62 G CA 0.478 45.683 45.100 0.175 0.000 0.769 62 G HN 0.192 nan 8.290 nan 0.000 0.516 63 K N 1.451 122.029 120.400 0.297 0.000 2.258 63 K HA 0.576 4.896 4.320 0.000 0.000 0.236 63 K C -2.536 174.266 176.600 0.336 0.000 1.008 63 K CA -1.837 54.617 56.287 0.279 0.000 0.869 63 K CB 1.981 34.627 32.500 0.242 0.000 1.171 63 K HN 0.225 nan 8.250 nan 0.000 0.447 64 P HA 0.325 nan 4.420 nan 0.000 0.277 64 P C -0.332 177.060 177.300 0.155 0.000 1.240 64 P CA -0.360 62.862 63.100 0.202 0.000 0.798 64 P CB 0.637 32.469 31.700 0.221 0.000 0.979 65 I N -2.137 118.434 120.570 0.002 0.000 3.002 65 I HA 0.801 4.971 4.170 0.000 0.000 0.310 65 I C -0.432 175.669 176.117 -0.026 0.000 1.087 65 I CA -1.754 59.451 61.300 -0.157 0.000 1.017 65 I CB 2.087 39.762 38.000 -0.543 0.000 1.226 65 I HN 0.241 nan 8.210 nan 0.000 0.443 66 A N 2.526 125.245 122.820 -0.168 0.000 2.386 66 A HA 0.401 4.721 4.320 0.000 0.000 0.248 66 A C -0.160 177.169 177.584 -0.425 0.000 1.082 66 A CA -0.179 51.707 52.037 -0.252 0.000 0.789 66 A CB 0.092 18.946 19.000 -0.242 0.000 1.025 66 A HN 0.759 nan 8.150 nan 0.000 0.490 67 Q N 0.510 119.870 119.800 -0.733 0.000 2.352 67 Q HA 0.448 4.788 4.340 0.000 0.000 0.260 67 Q C 0.946 176.563 176.000 -0.638 0.000 0.976 67 Q CA 0.735 56.002 55.803 -0.894 0.000 0.881 67 Q CB 0.680 28.868 28.738 -0.916 0.000 1.235 67 Q HN 0.924 nan 8.270 nan 0.000 0.419 71 V N 1.202 120.915 119.914 -0.336 0.000 2.343 71 V HA -0.224 3.896 4.120 0.000 0.000 0.247 71 V C 2.373 178.408 176.094 -0.098 0.000 1.051 71 V CA 2.148 64.348 62.300 -0.167 0.000 1.036 71 V CB -0.776 30.988 31.823 -0.099 0.000 0.654 71 V HN 0.484 nan 8.190 nan 0.000 0.451 72 L N 0.161 121.345 121.223 -0.065 0.000 2.017 72 L HA -0.107 4.233 4.340 0.000 0.000 0.208 72 L C 2.525 179.357 176.870 -0.064 0.000 1.073 72 L CA 2.136 56.959 54.840 -0.028 0.000 0.745 72 L CB -0.793 41.285 42.059 0.032 0.000 0.894 72 L HN 0.273 nan 8.230 nan 0.000 0.432 73 S N -0.280 115.370 115.700 -0.083 0.000 2.356 73 S HA -0.136 4.334 4.470 0.000 0.000 0.223 73 S C 1.997 176.559 174.600 -0.063 0.000 1.032 73 S CA 1.778 59.948 58.200 -0.050 0.000 1.005 73 S CB -0.429 62.766 63.200 -0.008 0.000 0.867 73 S HN 0.472 nan 8.310 nan 0.000 0.449 74 I N 1.564 122.082 120.570 -0.086 0.000 2.286 74 I HA -0.217 3.953 4.170 0.000 0.000 0.248 74 I C 2.657 178.736 176.117 -0.064 0.000 1.115 74 I CA 0.975 62.234 61.300 -0.068 0.000 1.392 74 I CB -0.545 37.409 38.000 -0.077 0.000 1.065 74 I HN 0.265 nan 8.210 nan 0.000 0.418 75 A N 1.330 124.109 122.820 -0.068 0.000 1.845 75 A HA -0.178 4.142 4.320 0.000 0.000 0.215 75 A C 2.276 179.807 177.584 -0.088 0.000 1.195 75 A CA 1.423 53.424 52.037 -0.061 0.000 0.616 75 A CB -0.991 17.980 19.000 -0.048 0.000 0.832 75 A HN 0.353 nan 8.150 nan 0.000 0.443 76 L N -0.117 121.025 121.223 -0.134 0.000 2.079 76 L HA -0.092 4.248 4.340 0.000 0.000 0.210 76 L C 2.005 178.773 176.870 -0.169 0.000 1.081 76 L CA 0.433 55.137 54.840 -0.226 0.000 0.752 76 L CB -1.181 40.705 42.059 -0.288 0.000 0.896 76 L HN 0.512 nan 8.230 nan 0.000 0.433 80 D N 0.420 120.764 120.400 -0.093 0.000 2.178 80 D HA -0.196 4.444 4.640 0.000 0.000 0.202 80 D C 1.885 178.155 176.300 -0.049 0.000 0.974 80 D CA 1.921 55.866 54.000 -0.092 0.000 0.841 80 D CB 0.181 40.905 40.800 -0.127 0.000 0.953 80 D HN 0.534 nan 8.370 nan 0.000 0.478 81 Q N -0.489 119.286 119.800 -0.043 0.000 2.135 81 Q HA -0.140 4.200 4.340 0.000 0.000 0.204 81 Q C 1.974 177.962 176.000 -0.020 0.000 0.981 81 Q CA 1.142 56.928 55.803 -0.029 0.000 0.856 81 Q CB 0.151 28.873 28.738 -0.027 0.000 0.902 81 Q HN 0.221 nan 8.270 nan 0.000 0.425 82 V N 0.456 120.362 119.914 -0.013 0.000 2.379 82 V HA -0.254 3.866 4.120 0.000 0.000 0.245 82 V C 2.133 178.236 176.094 0.015 0.000 1.044 82 V CA 1.503 63.801 62.300 -0.004 0.000 1.036 82 V CB -0.387 31.441 31.823 0.009 0.000 0.664 82 V HN 0.389 nan 8.190 nan 0.000 0.453 83 I N -0.664 119.936 120.570 0.050 0.000 2.179 83 I HA -0.225 3.945 4.170 0.000 0.000 0.242 83 I C 2.371 178.549 176.117 0.102 0.000 1.088 83 I CA 1.139 62.527 61.300 0.147 0.000 1.357 83 I CB -0.368 37.690 38.000 0.097 0.000 1.051 83 I HN 0.264 nan 8.210 nan 0.000 0.409 84 L N 0.802 122.043 121.223 0.030 0.000 2.081 84 L HA -0.209 4.131 4.340 0.000 0.000 0.212 84 L C 2.472 179.335 176.870 -0.011 0.000 1.080 84 L CA 2.057 56.903 54.840 0.009 0.000 0.754 84 L CB -0.859 41.194 42.059 -0.011 0.000 0.893 84 L HN 0.334 nan 8.230 nan 0.000 0.433 85 S N -3.117 112.563 115.700 -0.033 0.000 2.577 85 S HA 0.140 4.610 4.470 0.000 0.000 0.219 85 S C 1.103 175.631 174.600 -0.120 0.000 0.962 85 S CA 0.130 58.294 58.200 -0.059 0.000 0.921 85 S CB -0.136 63.034 63.200 -0.050 0.000 0.789 85 S HN 0.431 nan 8.310 nan 0.000 0.497 86 N N -0.625 117.960 118.700 -0.191 0.000 2.168 86 N HA 0.324 5.064 4.740 0.000 0.000 0.216 86 N C -1.160 173.940 175.510 -0.683 0.000 1.259 86 N CA 0.018 52.795 53.050 -0.455 0.000 0.902 86 N CB 0.755 38.865 38.487 -0.628 0.000 1.079 86 N HN 0.328 nan 8.380 nan 0.000 0.507 87 Y N -0.339 119.946 120.300 -0.025 0.000 2.588 87 Y HA 0.324 4.874 4.550 0.000 0.000 0.343 87 Y C -0.886 174.989 175.900 -0.042 0.000 1.065 87 Y CA -1.641 56.439 58.100 -0.034 0.000 1.038 87 Y CB 1.023 39.459 38.460 -0.041 0.000 1.297 87 Y HN -0.209 nan 8.280 nan 0.000 0.467 88 D N 1.315 121.797 120.400 0.136 0.000 2.365 88 D HA 0.165 4.805 4.640 0.000 0.000 0.237 88 D C 0.555 176.860 176.300 0.008 0.000 1.190 88 D CA -0.097 53.929 54.000 0.044 0.000 0.867 88 D CB 1.287 42.099 40.800 0.019 0.000 1.050 88 D HN 0.452 nan 8.370 nan 0.000 0.491 89 V N 2.154 122.073 119.914 0.009 0.000 3.602 89 V HA 0.004 4.124 4.120 0.000 0.000 0.289 89 V C 1.556 177.627 176.094 -0.037 0.000 1.265 89 V CA 0.714 63.002 62.300 -0.020 0.000 1.202 89 V CB -1.096 30.722 31.823 -0.007 0.000 1.012 89 V HN 0.472 nan 8.190 nan 0.000 0.431 90 S N 1.298 116.974 115.700 -0.041 0.000 2.474 90 S HA -0.161 4.309 4.470 0.000 0.000 0.235 90 S C 1.899 176.472 174.600 -0.044 0.000 0.997 90 S CA 1.316 59.498 58.200 -0.028 0.000 0.949 90 S CB -0.687 62.506 63.200 -0.012 0.000 0.766 90 S HN 0.967 nan 8.310 nan 0.000 0.517 91 S N 0.632 116.266 115.700 -0.110 0.000 2.527 91 S HA 0.179 4.649 4.470 0.000 0.000 0.222 91 S C 0.544 175.109 174.600 -0.058 0.000 0.985 91 S CA -0.168 57.956 58.200 -0.126 0.000 0.921 91 S CB -0.515 62.471 63.200 -0.357 0.000 0.772 91 S HN 0.304 nan 8.310 nan 0.000 0.529 92 V N 3.411 123.295 119.914 -0.050 0.000 2.352 92 V HA 0.233 4.353 4.120 0.000 0.000 0.253 92 V C 1.204 177.299 176.094 0.001 0.000 1.083 92 V CA -0.141 62.146 62.300 -0.021 0.000 0.993 92 V CB -0.444 31.360 31.823 -0.032 0.000 1.111 92 V HN 0.440 nan 8.190 nan 0.000 0.490 93 I N 3.173 123.753 120.570 0.016 0.000 2.193 93 I HA 0.114 4.284 4.170 0.000 0.000 0.240 93 I C 1.204 177.352 176.117 0.052 0.000 1.084 93 I CA 1.479 62.797 61.300 0.031 0.000 1.365 93 I CB 0.058 38.077 38.000 0.030 0.000 1.064 93 I HN 0.690 nan 8.210 nan 0.000 0.410 94 A N -0.470 122.397 122.820 0.078 0.000 2.610 94 A HA 0.439 4.759 4.320 0.000 0.000 0.291 94 A C -1.361 176.362 177.584 0.232 0.000 1.086 94 A CA -0.498 51.618 52.037 0.131 0.000 0.677 94 A CB 0.674 19.744 19.000 0.117 0.000 1.278 94 A HN 0.131 nan 8.150 nan 0.000 0.414 95 F N 2.243 122.229 119.950 0.061 0.000 2.404 95 F HA 0.357 4.884 4.527 0.000 0.000 0.359 95 F C 0.513 176.376 175.800 0.104 0.000 1.134 95 F CA -0.560 57.493 58.000 0.087 0.000 1.160 95 F CB 0.347 39.368 39.000 0.034 0.000 1.186 95 F HN 0.725 nan 8.300 nan 0.000 0.526 96 F N 4.338 124.489 119.950 0.335 0.000 2.060 96 F HA 0.202 4.729 4.527 0.000 0.000 0.295 96 F C 1.364 177.161 175.800 -0.006 0.000 1.120 96 F CA 1.811 59.864 58.000 0.089 0.000 1.205 96 F CB -0.319 38.705 39.000 0.041 0.000 0.986 96 F HN 0.458 nan 8.300 nan 0.000 0.470 97 G N -1.187 107.725 108.800 0.186 0.000 2.428 97 G HA2 0.428 4.388 3.960 0.000 0.000 0.304 97 G HA3 0.428 4.388 3.960 0.000 0.000 0.304 97 G C -1.902 173.053 174.900 0.091 0.000 1.303 97 G CA -0.746 44.317 45.100 -0.061 0.000 0.825 97 G HN 0.008 nan 8.290 nan 0.000 0.484 98 I N 0.573 121.158 120.570 0.025 0.000 2.447 98 I HA 0.388 4.558 4.170 0.000 0.000 0.287 98 I C 0.904 177.071 176.117 0.084 0.000 1.023 98 I CA -0.663 60.708 61.300 0.119 0.000 1.083 98 I CB 2.491 40.522 38.000 0.050 0.000 1.245 98 I HN 0.669 nan 8.210 nan 0.000 0.434 99 K N 3.135 123.602 120.400 0.112 0.000 2.314 99 K HA 0.054 4.374 4.320 0.000 0.000 0.198 99 K C 0.056 176.679 176.600 0.038 0.000 1.045 99 K CA 0.857 57.186 56.287 0.070 0.000 0.988 99 K CB 0.508 33.053 32.500 0.074 0.000 0.783 99 K HN 0.718 nan 8.250 nan 0.000 0.484 100 D N -0.750 119.670 120.400 0.032 0.000 2.722 100 D HA 0.114 4.754 4.640 0.000 0.000 0.231 100 D C -1.826 174.444 176.300 -0.050 0.000 1.218 100 D CA -0.462 53.531 54.000 -0.011 0.000 0.753 100 D CB 2.036 42.830 40.800 -0.011 0.000 1.471 100 D HN -0.166 nan 8.370 nan 0.000 0.455 101 V N 3.301 123.136 119.914 -0.132 0.000 2.612 101 V HA 0.541 4.661 4.120 0.000 0.000 0.301 101 V C -0.391 175.443 176.094 -0.432 0.000 1.059 101 V CA -0.698 61.427 62.300 -0.290 0.000 0.886 101 V CB 2.008 33.616 31.823 -0.358 0.000 1.007 101 V HN 0.440 nan 8.190 nan 0.000 0.426 102 R N 3.757 123.998 120.500 -0.432 0.000 2.439 102 R HA 0.569 4.909 4.340 0.000 0.000 0.310 102 R C -1.459 174.600 176.300 -0.402 0.000 0.955 102 R CA -0.443 55.449 56.100 -0.347 0.000 0.853 102 R CB 2.020 32.237 30.300 -0.138 0.000 1.171 102 R HN 0.607 nan 8.270 nan 0.000 0.449 103 F N 4.508 124.458 119.950 -0.001 0.000 2.377 103 F HA 0.184 4.711 4.527 0.000 0.000 0.360 103 F C 1.397 177.204 175.800 0.012 0.000 1.147 103 F CA -0.444 57.551 58.000 -0.009 0.000 1.170 103 F CB 0.573 39.560 39.000 -0.022 0.000 1.339 103 F HN 0.378 nan 8.300 nan 0.000 0.552 104 L N 1.240 122.541 121.223 0.129 0.000 2.071 104 L HA 0.137 4.477 4.340 0.000 0.000 0.201 104 L C 1.096 178.034 176.870 0.113 0.000 1.076 104 L CA 0.774 55.673 54.840 0.097 0.000 0.755 104 L CB -0.129 41.963 42.059 0.056 0.000 0.915 104 L HN 0.383 nan 8.230 nan 0.000 0.445 105 R N -0.022 120.538 120.500 0.100 0.000 2.807 105 R HA 0.420 4.760 4.340 0.000 0.000 0.276 105 R C -2.619 173.702 176.300 0.035 0.000 0.979 105 R CA -1.971 54.184 56.100 0.092 0.000 0.928 105 R CB 1.766 32.114 30.300 0.080 0.000 1.191 105 R HN -0.179 nan 8.270 nan 0.000 0.471 106 P HA 0.154 nan 4.420 nan 0.000 0.277 106 P C -1.045 176.021 177.300 -0.389 0.000 1.240 106 P CA -0.331 62.600 63.100 -0.281 0.000 0.798 106 P CB 1.302 32.757 31.700 -0.409 0.000 0.979 107 V N 3.501 123.159 119.914 -0.427 0.000 2.347 107 V HA 0.275 4.395 4.120 0.000 0.000 0.280 107 V C 0.160 176.027 176.094 -0.379 0.000 1.021 107 V CA -0.330 61.798 62.300 -0.286 0.000 0.847 107 V CB 0.193 31.921 31.823 -0.159 0.000 0.990 107 V HN 0.370 nan 8.190 nan 0.000 0.444 108 F N 3.405 123.357 119.950 0.003 0.000 2.378 108 F HA 0.470 4.997 4.527 0.000 0.000 0.325 108 F C 1.549 177.358 175.800 0.015 0.000 1.097 108 F CA -0.699 57.310 58.000 0.015 0.000 1.079 108 F CB 0.796 39.818 39.000 0.035 0.000 1.240 108 F HN 0.324 nan 8.300 nan 0.000 0.519 109 I N 1.194 121.911 120.570 0.244 0.000 2.479 109 I HA -0.260 3.910 4.170 0.000 0.000 0.258 109 I C 1.943 178.124 176.117 0.105 0.000 1.165 109 I CA 1.744 63.130 61.300 0.143 0.000 1.422 109 I CB -0.556 37.528 38.000 0.139 0.000 1.087 109 I HN 0.780 nan 8.210 nan 0.000 0.441 110 G N -0.908 107.965 108.800 0.122 0.000 3.192 110 G HA2 0.037 3.997 3.960 0.000 0.000 0.239 110 G HA3 0.037 3.997 3.960 0.000 0.000 0.239 110 G C 0.034 174.980 174.900 0.076 0.000 1.084 110 G CA -0.272 44.875 45.100 0.078 0.000 0.784 110 G HN 0.154 nan 8.290 nan 0.000 0.540 111 D N 1.040 121.501 120.400 0.101 0.000 2.362 111 D HA 0.341 4.981 4.640 0.000 0.000 0.242 111 D C -0.061 176.266 176.300 0.046 0.000 1.132 111 D CA 0.735 54.785 54.000 0.083 0.000 0.907 111 D CB 1.249 42.110 40.800 0.101 0.000 1.195 111 D HN -0.143 nan 8.370 nan 0.000 0.429 112 T N 1.896 116.472 114.554 0.038 0.000 2.842 112 T HA 0.450 4.800 4.350 0.000 0.000 0.308 112 T C 0.391 175.102 174.700 0.018 0.000 1.041 112 T CA -0.662 61.451 62.100 0.022 0.000 0.964 112 T CB 0.032 68.912 68.868 0.021 0.000 0.972 112 T HN 0.247 nan 8.240 nan 0.000 0.460 113 I N 0.614 121.189 120.570 0.007 0.000 2.488 113 I HA 0.931 5.101 4.170 0.000 0.000 0.299 113 I C -0.261 175.857 176.117 0.001 0.000 0.984 113 I CA -1.130 60.172 61.300 0.003 0.000 1.250 113 I CB 1.323 39.317 38.000 -0.010 0.000 1.389 113 I HN 0.559 nan 8.210 nan 0.000 0.488 114 A N 4.293 127.116 122.820 0.005 0.000 2.398 114 A HA 0.880 5.200 4.320 0.000 0.000 0.301 114 A C -0.617 176.972 177.584 0.007 0.000 1.041 114 A CA -0.509 51.532 52.037 0.005 0.000 0.711 114 A CB 1.440 20.446 19.000 0.010 0.000 1.240 114 A HN 1.139 nan 8.150 nan 0.000 0.420 115 A N 1.386 124.210 122.820 0.005 0.000 2.337 115 A HA 0.936 5.256 4.320 0.000 0.000 0.331 115 A C 0.080 177.677 177.584 0.022 0.000 1.137 115 A CA 0.042 52.087 52.037 0.012 0.000 0.807 115 A CB 1.159 20.159 19.000 0.001 0.000 1.250 115 A HN 2.161 nan 8.150 nan 0.000 0.468 116 S N -0.209 115.513 115.700 0.037 0.000 2.546 116 S HA 0.849 5.319 4.470 0.000 0.000 0.274 116 S C -0.639 174.007 174.600 0.078 0.000 1.121 116 S CA -0.089 58.140 58.200 0.048 0.000 0.887 116 S CB 1.676 64.900 63.200 0.040 0.000 1.094 116 S HN 2.120 nan 8.310 nan 0.000 0.474 117 A N 1.261 124.139 122.820 0.096 0.000 2.371 117 A HA 0.840 5.160 4.320 0.000 0.000 0.311 117 A C -0.679 176.992 177.584 0.146 0.000 1.068 117 A CA -0.610 51.516 52.037 0.148 0.000 0.744 117 A CB 1.508 20.614 19.000 0.176 0.000 1.239 117 A HN 0.928 nan 8.150 nan 0.000 0.435 118 E N 1.961 122.240 120.200 0.133 0.000 2.256 118 E HA 0.516 4.866 4.350 0.000 0.000 0.268 118 E C -1.413 175.183 176.600 -0.007 0.000 0.877 118 E CA -0.636 55.806 56.400 0.070 0.000 0.757 118 E CB 1.938 31.653 29.700 0.025 0.000 1.183 118 E HN 0.435 nan 8.360 nan 0.000 0.418 119 V N 5.132 124.984 119.914 -0.104 0.000 2.479 119 V HA 0.017 4.137 4.120 0.000 0.000 0.281 119 V C 1.107 177.065 176.094 -0.228 0.000 1.031 119 V CA 0.306 62.397 62.300 -0.348 0.000 1.038 119 V CB 0.755 32.361 31.823 -0.362 0.000 0.981 119 V HN 0.672 nan 8.190 nan 0.000 0.478 120 V N 1.364 121.134 119.914 -0.239 0.000 3.604 120 V HA 0.503 4.623 4.120 0.000 0.000 0.277 120 V C 0.304 176.314 176.094 -0.139 0.000 1.399 120 V CA 0.337 62.549 62.300 -0.147 0.000 1.034 120 V CB 0.173 31.936 31.823 -0.099 0.000 0.824 120 V HN 0.834 nan 8.190 nan 0.000 0.439 121 E N 0.440 120.529 120.200 -0.185 0.000 2.390 121 E HA 0.568 4.918 4.350 0.000 0.000 0.280 121 E C -1.781 174.739 176.600 -0.133 0.000 0.992 121 E CA -0.771 55.551 56.400 -0.130 0.000 0.790 121 E CB 2.288 31.936 29.700 -0.086 0.000 1.248 121 E HN 0.368 nan 8.360 nan 0.000 0.447 122 K N 2.212 122.574 120.400 -0.064 0.000 2.501 122 K HA 0.369 4.689 4.320 0.000 0.000 0.252 122 K C -1.471 175.196 176.600 0.112 0.000 0.934 122 K CA -0.843 55.463 56.287 0.031 0.000 0.797 122 K CB 2.342 34.795 32.500 -0.079 0.000 1.270 122 K HN 0.366 nan 8.250 nan 0.000 0.431 123 Q N 1.931 121.846 119.800 0.193 0.000 2.268 123 Q HA 0.175 4.515 4.340 0.000 0.000 0.266 123 Q C -1.735 174.320 176.000 0.091 0.000 1.006 123 Q CA -0.603 55.273 55.803 0.120 0.000 0.824 123 Q CB 1.812 30.574 28.738 0.040 0.000 1.306 123 Q HN 0.578 nan 8.270 nan 0.000 0.424 124 D N 1.692 122.148 120.400 0.092 0.000 2.419 124 D HA 0.043 4.683 4.640 0.000 0.000 0.236 124 D C -0.456 175.834 176.300 -0.018 0.000 1.165 124 D CA 0.585 54.574 54.000 -0.019 0.000 0.882 124 D CB 0.535 41.355 40.800 0.033 0.000 1.201 124 D HN 0.505 nan 8.370 nan 0.000 0.443 125 F N 1.095 120.891 119.950 -0.256 0.000 2.495 125 F HA 0.206 4.733 4.527 0.000 0.000 0.272 125 F C 0.013 175.741 175.800 -0.120 0.000 0.919 125 F CA 0.416 58.298 58.000 -0.198 0.000 1.178 125 F CB 0.369 39.207 39.000 -0.270 0.000 1.030 125 F HN 0.549 nan 8.300 nan 0.000 0.777 126 D N -0.766 119.594 120.400 -0.066 0.000 2.825 126 D HA 0.067 4.707 4.640 0.000 0.000 0.327 126 D C 0.272 176.548 176.300 -0.040 0.000 1.277 126 D CA -0.043 53.892 54.000 -0.109 0.000 0.950 126 D CB 0.224 40.975 40.800 -0.081 0.000 1.438 126 D HN 0.107 nan 8.370 nan 0.000 0.526 127 E N 0.333 120.516 120.200 -0.027 0.000 2.418 127 E HA -0.111 4.239 4.350 0.000 0.000 0.197 127 E C 0.722 177.327 176.600 0.009 0.000 1.026 127 E CA 0.960 57.355 56.400 -0.009 0.000 0.862 127 E CB -0.128 29.567 29.700 -0.008 0.000 0.799 127 E HN 0.468 nan 8.360 nan 0.000 0.518 128 K N 0.415 120.828 120.400 0.021 0.000 2.374 128 K HA 0.152 4.472 4.320 0.000 0.000 0.202 128 K C 0.176 176.793 176.600 0.028 0.000 1.040 128 K CA 0.419 56.728 56.287 0.037 0.000 1.085 128 K CB 0.828 33.359 32.500 0.051 0.000 0.873 128 K HN 0.212 nan 8.250 nan 0.000 0.539 129 S N -1.031 114.658 115.700 -0.018 0.000 2.615 129 S HA 0.678 5.148 4.470 0.000 0.000 0.268 129 S C -0.651 173.718 174.600 -0.384 0.000 1.146 129 S CA -0.858 57.257 58.200 -0.142 0.000 0.818 129 S CB 1.865 65.023 63.200 -0.069 0.000 1.111 129 S HN 0.091 nan 8.310 nan 0.000 0.465 130 G N -0.179 108.095 108.800 -0.877 0.000 2.672 130 G HA2 0.714 4.674 3.960 0.000 0.000 0.292 130 G HA3 0.714 4.674 3.960 0.000 0.000 0.292 130 G C -0.760 173.664 174.900 -0.794 0.000 1.375 130 G CA -0.332 43.985 45.100 -1.304 0.000 0.890 130 G HN 1.791 nan 8.290 nan 0.000 0.476 131 V N -1.026 118.615 119.914 -0.455 0.000 2.427 131 V HA 0.809 4.929 4.120 0.000 0.000 0.286 131 V C -0.299 175.792 176.094 -0.005 0.000 1.034 131 V CA -0.899 61.215 62.300 -0.311 0.000 0.893 131 V CB 1.197 32.685 31.823 -0.558 0.000 0.982 131 V HN 0.520 nan 8.190 nan 0.000 0.452 132 V N 3.898 123.824 119.914 0.020 0.000 2.459 132 V HA 0.533 4.653 4.120 0.000 0.000 0.295 132 V C 0.437 176.424 176.094 -0.178 0.000 1.029 132 V CA -0.103 62.156 62.300 -0.068 0.000 0.874 132 V CB 1.880 33.642 31.823 -0.102 0.000 0.985 132 V HN 1.076 nan 8.190 nan 0.000 0.438 133 T N 4.598 118.971 114.554 -0.303 0.000 2.794 133 T HA 0.661 5.011 4.350 0.000 0.000 0.280 133 T C -1.063 173.350 174.700 -0.478 0.000 0.987 133 T CA -0.152 61.799 62.100 -0.249 0.000 0.993 133 T CB 0.676 69.469 68.868 -0.125 0.000 0.939 133 T HN 0.429 nan 8.240 nan 0.000 0.449 134 Y N 1.316 121.355 120.300 -0.435 0.000 2.468 134 Y HA 0.532 5.082 4.550 0.000 0.000 0.342 134 Y C 0.431 176.143 175.900 -0.313 0.000 1.021 134 Y CA -1.219 56.604 58.100 -0.460 0.000 1.079 134 Y CB 1.469 39.446 38.460 -0.805 0.000 1.226 134 Y HN 0.388 nan 8.280 nan 0.000 0.460 135 K N 2.929 123.329 120.400 0.001 0.000 2.263 135 K HA 0.494 4.814 4.320 0.000 0.000 0.272 135 K C -1.656 175.007 176.600 0.104 0.000 1.033 135 K CA -0.737 55.573 56.287 0.038 0.000 0.884 135 K CB 0.753 33.261 32.500 0.012 0.000 1.107 135 K HN 0.638 nan 8.250 nan 0.000 0.460 136 L N 3.642 124.957 121.223 0.153 0.000 2.307 136 L HA 0.392 4.732 4.340 0.000 0.000 0.282 136 L C -1.038 175.883 176.870 0.084 0.000 1.051 136 L CA 0.261 55.202 54.840 0.168 0.000 0.804 136 L CB 1.377 43.580 42.059 0.240 0.000 1.197 136 L HN 0.687 nan 8.230 nan 0.000 0.431 137 E N 3.507 123.746 120.200 0.065 0.000 2.246 137 E HA 0.552 4.902 4.350 0.000 0.000 0.266 137 E C -1.643 174.975 176.600 0.030 0.000 0.880 137 E CA -0.680 55.743 56.400 0.038 0.000 0.762 137 E CB 2.335 32.055 29.700 0.033 0.000 1.180 137 E HN 0.419 nan 8.360 nan 0.000 0.416 138 V N 3.652 123.579 119.914 0.020 0.000 2.487 138 V HA 0.436 4.556 4.120 0.000 0.000 0.298 138 V C -0.464 175.641 176.094 0.018 0.000 1.028 138 V CA -0.793 61.516 62.300 0.016 0.000 0.860 138 V CB 1.612 33.441 31.823 0.009 0.000 0.991 138 V HN 0.546 nan 8.190 nan 0.000 0.427 139 K N 3.372 123.783 120.400 0.018 0.000 2.397 139 K HA 0.469 4.789 4.320 0.000 0.000 0.253 139 K C -0.455 176.158 176.600 0.023 0.000 0.932 139 K CA -0.806 55.494 56.287 0.022 0.000 0.795 139 K CB 2.217 34.730 32.500 0.023 0.000 1.159 139 K HN 0.852 nan 8.250 nan 0.000 0.424 140 N N 1.267 119.984 118.700 0.029 0.000 2.285 140 N HA -0.133 4.607 4.740 0.000 0.000 0.262 140 N C 1.072 176.602 175.510 0.034 0.000 1.299 140 N CA -0.124 52.946 53.050 0.034 0.000 0.930 140 N CB 0.295 38.812 38.487 0.049 0.000 1.157 140 N HN 0.539 nan 8.380 nan 0.000 0.532 141 Q N -0.215 119.608 119.800 0.038 0.000 2.248 141 Q HA -0.251 4.089 4.340 0.000 0.000 0.208 141 Q C 0.289 176.309 176.000 0.033 0.000 0.984 141 Q CA 1.621 57.444 55.803 0.033 0.000 0.875 141 Q CB -0.489 28.270 28.738 0.035 0.000 0.910 141 Q HN 0.881 nan 8.270 nan 0.000 0.433 142 R N -0.543 119.981 120.500 0.040 0.000 2.694 142 R HA 0.471 4.811 4.340 0.000 0.000 0.334 142 R C 0.832 177.152 176.300 0.034 0.000 1.143 142 R CA 0.214 56.336 56.100 0.036 0.000 1.073 142 R CB -0.079 30.245 30.300 0.041 0.000 1.366 142 R HN 0.228 nan 8.270 nan 0.000 0.577 143 G N 0.784 109.602 108.800 0.031 0.000 2.257 143 G HA2 -0.373 3.587 3.960 0.000 0.000 0.267 143 G HA3 -0.373 3.587 3.960 0.000 0.000 0.267 143 G C -0.107 174.811 174.900 0.031 0.000 0.984 143 G CA 0.475 45.592 45.100 0.028 0.000 0.626 143 G HN 0.570 nan 8.290 nan 0.000 0.540 144 E N -0.137 120.086 120.200 0.038 0.000 2.413 144 E HA 0.373 4.723 4.350 0.000 0.000 0.263 144 E C 0.094 176.716 176.600 0.037 0.000 1.015 144 E CA -0.533 55.892 56.400 0.042 0.000 0.916 144 E CB 1.034 30.767 29.700 0.055 0.000 0.947 144 E HN 0.204 nan 8.360 nan 0.000 0.440 145 L N 4.778 126.022 121.223 0.035 0.000 2.295 145 L HA 0.009 4.349 4.340 0.000 0.000 0.288 145 L C 0.641 177.532 176.870 0.035 0.000 1.079 145 L CA 0.212 55.070 54.840 0.030 0.000 0.830 145 L CB 1.024 43.098 42.059 0.025 0.000 1.200 145 L HN 0.568 nan 8.230 nan 0.000 0.438 146 V N 3.531 123.466 119.914 0.033 0.000 2.825 146 V HA 0.284 4.404 4.120 0.000 0.000 0.246 146 V C 0.413 176.538 176.094 0.051 0.000 1.068 146 V CA 0.476 62.801 62.300 0.042 0.000 1.088 146 V CB -0.143 31.697 31.823 0.027 0.000 0.733 146 V HN 0.578 nan 8.190 nan 0.000 0.468 147 L N -0.634 120.605 121.223 0.027 0.000 2.466 147 L HA 0.770 5.110 4.340 0.000 0.000 0.258 147 L C -1.009 175.842 176.870 -0.031 0.000 0.973 147 L CA -0.008 54.828 54.840 -0.007 0.000 0.826 147 L CB 2.331 44.402 42.059 0.020 0.000 1.372 147 L HN 0.124 nan 8.230 nan 0.000 0.409 148 T N 2.535 117.043 114.554 -0.077 0.000 2.909 148 T HA 0.923 5.273 4.350 0.000 0.000 0.299 148 T C -1.395 173.267 174.700 -0.063 0.000 1.073 148 T CA 0.194 62.268 62.100 -0.043 0.000 0.999 148 T CB 1.654 70.504 68.868 -0.029 0.000 1.098 148 T HN 1.028 nan 8.240 nan 0.000 0.477 149 A N 2.830 125.654 122.820 0.007 0.000 2.610 149 A HA 0.816 5.136 4.320 0.000 0.000 0.291 149 A C -2.328 175.329 177.584 0.122 0.000 1.086 149 A CA -0.611 51.450 52.037 0.039 0.000 0.677 149 A CB 1.506 20.532 19.000 0.044 0.000 1.278 149 A HN 0.700 nan 8.150 nan 0.000 0.414 150 L N 1.680 122.984 121.223 0.135 0.000 2.376 150 L HA 0.738 5.078 4.340 0.000 0.000 0.275 150 L C -1.034 175.984 176.870 0.247 0.000 0.987 150 L CA -0.297 54.624 54.840 0.135 0.000 0.828 150 L CB 1.199 43.297 42.059 0.065 0.000 1.249 150 L HN 0.780 nan 8.230 nan 0.000 0.409 151 Y N 1.461 121.867 120.300 0.177 0.000 2.581 151 Y HA 0.914 5.464 4.550 0.000 0.000 0.345 151 Y C -0.662 175.432 175.900 0.323 0.000 1.036 151 Y CA -1.143 57.114 58.100 0.262 0.000 1.042 151 Y CB 1.878 40.531 38.460 0.322 0.000 1.289 151 Y HN 0.518 nan 8.280 nan 0.000 0.471 152 S N 1.227 117.214 115.700 0.479 0.000 2.549 152 S HA 0.963 5.433 4.470 0.000 0.000 0.280 152 S C -1.147 173.734 174.600 0.467 0.000 1.109 152 S CA -0.445 57.960 58.200 0.342 0.000 0.905 152 S CB 1.654 64.971 63.200 0.194 0.000 1.081 152 S HN 1.466 nan 8.310 nan 0.000 0.477 153 A N 1.852 124.863 122.820 0.318 0.000 2.374 153 A HA 0.791 5.111 4.320 0.000 0.000 0.317 153 A C -0.995 176.636 177.584 0.078 0.000 1.094 153 A CA -0.865 51.325 52.037 0.256 0.000 0.765 153 A CB 1.320 20.425 19.000 0.175 0.000 1.268 153 A HN 1.080 nan 8.150 nan 0.000 0.438 154 L N 3.764 125.013 121.223 0.042 0.000 2.257 154 L HA 0.674 5.014 4.340 0.000 0.000 0.290 154 L C -0.614 176.222 176.870 -0.056 0.000 1.044 154 L CA -0.623 54.129 54.840 -0.146 0.000 0.810 154 L CB 0.231 42.188 42.059 -0.169 0.000 1.193 154 L HN 0.695 nan 8.230 nan 0.000 0.425 155 I N 1.638 122.174 120.570 -0.057 0.000 2.530 155 I HA 0.544 4.714 4.170 0.000 0.000 0.297 155 I C -0.272 175.857 176.117 0.021 0.000 1.011 155 I CA -1.085 60.225 61.300 0.015 0.000 1.107 155 I CB 1.688 39.740 38.000 0.086 0.000 1.285 155 I HN 0.608 nan 8.210 nan 0.000 0.436 156 R N 4.223 124.758 120.500 0.059 0.000 2.679 156 R HA 0.215 4.555 4.340 0.000 0.000 0.268 156 R C -0.529 175.928 176.300 0.263 0.000 1.044 156 R CA 0.237 56.412 56.100 0.126 0.000 1.105 156 R CB 0.639 31.027 30.300 0.147 0.000 0.989 156 R HN 0.666 nan 8.270 nan 0.000 0.447 157 K N 1.748 122.283 120.400 0.225 0.000 2.098 157 K HA 0.185 4.505 4.320 0.000 0.000 0.261 157 K C -0.382 176.310 176.600 0.154 0.000 0.987 157 K CA -0.610 55.825 56.287 0.246 0.000 0.916 157 K CB 1.420 34.006 32.500 0.144 0.000 1.039 157 K HN 0.607 nan 8.250 nan 0.000 0.455 158 T N 3.824 118.335 114.554 -0.073 0.000 2.934 158 T HA 0.034 4.384 4.350 0.000 0.000 0.306 158 T C -1.839 172.684 174.700 -0.294 0.000 1.042 158 T CA -0.947 60.794 62.100 -0.599 0.000 1.145 158 T CB -0.051 68.525 68.868 -0.487 0.000 0.982 158 T HN 0.387 nan 8.240 nan 0.000 0.544 159 P HA 0.000 nan 4.420 nan 0.000 0.216 159 P CA 0.000 63.024 63.100 -0.127 0.000 0.800 159 P CB 0.000 31.637 31.700 -0.104 0.000 0.726