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_H 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 0.134 0.000 1.280 11 N CA 0.000 53.112 53.050 0.103 0.000 0.885 11 N CB 0.000 38.523 38.487 0.061 0.000 1.341 12 P HA 0.241 nan 4.420 nan 0.000 0.269 12 P C -0.334 176.832 177.300 -0.224 0.000 1.215 12 P CA 0.122 63.147 63.100 -0.125 0.000 0.780 12 P CB 0.607 32.147 31.700 -0.267 0.000 0.898 13 I N -0.207 120.150 120.570 -0.354 0.000 2.378 13 I HA 0.451 4.621 4.170 0.000 0.000 0.291 13 I C -0.498 175.388 176.117 -0.385 0.000 0.992 13 I CA -1.193 59.909 61.300 -0.330 0.000 1.154 13 I CB 0.824 38.538 38.000 -0.478 0.000 1.315 13 I HN 0.174 nan 8.210 nan 0.000 0.448 14 Y N 3.655 123.944 120.300 -0.019 0.000 2.519 14 Y HA 0.333 4.883 4.550 0.000 0.000 0.324 14 Y C 0.948 176.887 175.900 0.065 0.000 1.214 14 Y CA -0.547 57.577 58.100 0.039 0.000 1.260 14 Y CB 0.590 39.080 38.460 0.051 0.000 1.311 14 Y HN 0.588 nan 8.280 nan 0.000 0.505 15 F N 1.902 121.927 119.950 0.126 0.000 2.085 15 F HA -0.297 4.230 4.527 0.000 0.000 0.299 15 F C 2.176 177.989 175.800 0.021 0.000 1.096 15 F CA 2.295 60.319 58.000 0.039 0.000 1.227 15 F CB -0.098 38.924 39.000 0.037 0.000 0.983 15 F HN 0.651 nan 8.300 nan 0.000 0.482 16 E N -0.833 119.367 120.200 0.000 0.000 2.268 16 E HA -0.130 4.220 4.350 0.000 0.000 0.195 16 E C 2.159 178.688 176.600 -0.118 0.000 0.995 16 E CA 1.232 57.556 56.400 -0.127 0.000 0.836 16 E CB -0.962 28.731 29.700 -0.012 0.000 0.763 16 E HN 0.395 nan 8.360 nan 0.000 0.491 17 S N 0.761 116.435 115.700 -0.044 0.000 2.406 17 S HA 0.023 4.493 4.470 0.000 0.000 0.228 17 S C 1.076 175.609 174.600 -0.111 0.000 1.020 17 S CA 0.165 58.337 58.200 -0.046 0.000 0.965 17 S CB 0.010 63.211 63.200 0.000 0.000 0.798 17 S HN 0.172 nan 8.310 nan 0.000 0.488 18 I N 3.799 124.269 120.570 -0.166 0.000 2.517 18 I HA 0.133 4.304 4.170 0.000 0.000 0.285 18 I C 0.346 176.324 176.117 -0.230 0.000 1.106 18 I CA 0.188 61.374 61.300 -0.190 0.000 1.402 18 I CB -0.429 37.453 38.000 -0.197 0.000 1.399 18 I HN 0.379 nan 8.210 nan 0.000 0.535 19 Q N 6.227 125.926 119.800 -0.169 0.000 2.340 19 Q HA 0.617 4.957 4.340 0.000 0.000 0.268 19 Q C -0.602 175.311 176.000 -0.146 0.000 1.031 19 Q CA -0.923 54.784 55.803 -0.160 0.000 0.804 19 Q CB 2.333 31.004 28.738 -0.111 0.000 1.286 19 Q HN 0.442 nan 8.270 nan 0.000 0.448 20 I N 2.211 122.688 120.570 -0.155 0.000 2.826 20 I HA -0.032 4.138 4.170 0.000 0.000 0.295 20 I C 1.164 177.224 176.117 -0.096 0.000 1.213 20 I CA 1.986 63.203 61.300 -0.139 0.000 1.436 20 I CB 0.013 37.938 38.000 -0.124 0.000 1.348 20 I HN 1.174 nan 8.210 nan 0.000 0.570 21 G N 4.239 112.988 108.800 -0.085 0.000 2.278 21 G HA2 -0.184 3.776 3.960 0.000 0.000 0.210 21 G HA3 -0.184 3.776 3.960 0.000 0.000 0.210 21 G C 0.113 174.994 174.900 -0.031 0.000 1.000 21 G CA -0.545 44.525 45.100 -0.051 0.000 0.635 21 G HN 0.627 nan 8.290 nan 0.000 0.495 22 E N 1.155 121.334 120.200 -0.035 0.000 2.414 22 E HA 0.401 4.751 4.350 0.000 0.000 0.263 22 E C 0.086 176.702 176.600 0.028 0.000 1.000 22 E CA 0.413 56.813 56.400 -0.000 0.000 0.914 22 E CB 0.951 30.652 29.700 0.002 0.000 0.948 22 E HN 0.389 nan 8.360 nan 0.000 0.444 23 K N 3.407 123.833 120.400 0.043 0.000 2.316 23 K HA 0.435 4.755 4.320 0.000 0.000 0.251 23 K C -1.168 175.474 176.600 0.070 0.000 0.934 23 K CA -0.612 55.711 56.287 0.059 0.000 0.802 23 K CB 1.054 33.577 32.500 0.040 0.000 1.171 23 K HN 0.417 nan 8.250 nan 0.000 0.426 24 I N 2.737 123.356 120.570 0.082 0.000 2.378 24 I HA 0.220 4.390 4.170 0.000 0.000 0.291 24 I C -0.610 175.537 176.117 0.050 0.000 0.992 24 I CA -0.803 60.539 61.300 0.070 0.000 1.154 24 I CB 1.890 39.935 38.000 0.074 0.000 1.315 24 I HN 0.583 nan 8.210 nan 0.000 0.448 25 E N 4.255 124.477 120.200 0.036 0.000 2.092 25 E HA 0.458 4.808 4.350 0.000 0.000 0.271 25 E C 0.015 176.624 176.600 0.015 0.000 0.919 25 E CA -0.254 56.161 56.400 0.025 0.000 0.760 25 E CB 1.470 31.182 29.700 0.020 0.000 1.106 25 E HN 0.683 nan 8.360 nan 0.000 0.408 26 G N 3.304 112.111 108.800 0.011 0.000 2.539 26 G HA2 0.234 4.194 3.960 0.000 0.000 0.258 26 G HA3 0.234 4.194 3.960 0.000 0.000 0.258 26 G C -0.626 174.273 174.900 -0.001 0.000 1.202 26 G CA -0.652 44.448 45.100 0.000 0.000 0.851 26 G HN 0.526 nan 8.290 nan 0.000 0.556 27 L N 2.060 123.280 121.223 -0.006 0.000 2.313 27 L HA 0.361 4.701 4.340 0.000 0.000 0.282 27 L C -1.835 175.032 176.870 -0.005 0.000 1.092 27 L CA -1.150 53.688 54.840 -0.005 0.000 0.831 27 L CB 0.872 42.926 42.059 -0.007 0.000 1.159 27 L HN 0.243 nan 8.230 nan 0.000 0.442 28 P HA 0.289 nan 4.420 nan 0.000 0.269 28 P C -1.319 175.980 177.300 -0.001 0.000 1.209 28 P CA -0.054 63.046 63.100 -0.000 0.000 0.776 28 P CB 0.485 32.187 31.700 0.004 0.000 0.876 29 R N -0.790 119.708 120.500 -0.002 0.000 2.643 29 R HA 0.563 4.903 4.340 0.000 0.000 0.269 29 R C -1.336 174.964 176.300 -0.000 0.000 1.037 29 R CA -0.819 55.279 56.100 -0.002 0.000 0.894 29 R CB 0.316 30.612 30.300 -0.006 0.000 1.238 29 R HN 0.150 nan 8.270 nan 0.000 0.459 30 T N 2.196 116.753 114.554 0.004 0.000 2.737 30 T HA 0.090 4.440 4.350 0.000 0.000 0.296 30 T C 0.226 174.930 174.700 0.006 0.000 0.922 30 T CA -0.440 61.666 62.100 0.010 0.000 1.079 30 T CB 1.057 69.934 68.868 0.015 0.000 0.892 30 T HN 0.421 nan 8.240 nan 0.000 0.514 31 V N 4.766 124.682 119.914 0.003 0.000 2.585 31 V HA 0.385 4.505 4.120 0.000 0.000 0.296 31 V C 0.500 176.603 176.094 0.015 0.000 1.035 31 V CA 0.640 62.936 62.300 -0.007 0.000 1.084 31 V CB 1.196 33.002 31.823 -0.029 0.000 0.953 31 V HN 0.999 nan 8.190 nan 0.000 0.483 32 T N 3.478 118.043 114.554 0.018 0.000 2.888 32 T HA 0.305 4.655 4.350 0.000 0.000 0.288 32 T C 0.846 175.584 174.700 0.063 0.000 1.063 32 T CA 0.194 62.315 62.100 0.034 0.000 1.010 32 T CB 1.748 70.629 68.868 0.023 0.000 1.214 32 T HN 0.919 nan 8.240 nan 0.000 0.533 33 E N 0.316 120.554 120.200 0.064 0.000 2.058 33 E HA -0.150 4.200 4.350 0.000 0.000 0.194 33 E C 1.595 178.283 176.600 0.147 0.000 0.997 33 E CA 2.025 58.489 56.400 0.106 0.000 0.801 33 E CB -0.321 29.341 29.700 -0.063 0.000 0.746 33 E HN 0.755 nan 8.360 nan 0.000 0.450 34 T N 1.387 115.972 114.554 0.052 0.000 2.699 34 T HA -0.174 4.176 4.350 0.000 0.000 0.268 34 T C 1.298 176.049 174.700 0.086 0.000 1.036 34 T CA 1.493 63.630 62.100 0.062 0.000 1.147 34 T CB -0.361 68.527 68.868 0.035 0.000 0.862 34 T HN 0.226 nan 8.240 nan 0.000 0.446 35 D N 0.915 121.353 120.400 0.064 0.000 2.092 35 D HA -0.073 4.567 4.640 0.000 0.000 0.193 35 D C 2.225 178.543 176.300 0.030 0.000 0.994 35 D CA 0.844 54.865 54.000 0.036 0.000 0.828 35 D CB -0.272 40.528 40.800 0.001 0.000 0.963 35 D HN 0.242 nan 8.370 nan 0.000 0.450 36 I N 0.163 120.765 120.570 0.054 0.000 2.127 36 I HA -0.265 3.905 4.170 0.000 0.000 0.241 36 I C 2.639 178.674 176.117 -0.137 0.000 1.075 36 I CA 1.079 62.365 61.300 -0.023 0.000 1.334 36 I CB -1.278 36.776 38.000 0.090 0.000 1.040 36 I HN 0.262 nan 8.210 nan 0.000 0.405 37 W N 1.522 122.660 121.300 -0.271 0.000 2.363 37 W HA -0.191 4.469 4.660 0.000 0.000 0.296 37 W C 2.687 178.749 176.519 -0.762 0.000 1.212 37 W CA 1.617 58.640 57.345 -0.537 0.000 1.260 37 W CB -0.611 28.558 29.460 -0.485 0.000 1.131 37 W HN 0.207 nan 8.180 nan 0.000 0.530 38 T N 0.520 114.948 114.554 -0.211 0.000 2.708 38 T HA -0.249 4.101 4.350 0.000 0.000 0.266 38 T C 1.432 176.089 174.700 -0.072 0.000 1.037 38 T CA 1.560 63.606 62.100 -0.090 0.000 1.146 38 T CB -0.747 68.154 68.868 0.056 0.000 0.865 38 T HN 0.005 nan 8.240 nan 0.000 0.435 39 F N 1.935 121.755 119.950 -0.217 0.000 2.134 39 F HA 0.021 4.548 4.527 0.000 0.000 0.299 39 F C 2.422 178.042 175.800 -0.300 0.000 1.097 39 F CA 0.866 58.733 58.000 -0.222 0.000 1.264 39 F CB -0.580 38.268 39.000 -0.252 0.000 1.001 39 F HN 0.135 nan 8.300 nan 0.000 0.479 40 A N -0.508 122.059 122.820 -0.421 0.000 1.902 40 A HA -0.198 4.122 4.320 0.000 0.000 0.217 40 A C 2.025 179.347 177.584 -0.436 0.000 1.181 40 A CA 1.654 53.251 52.037 -0.734 0.000 0.623 40 A CB -1.356 16.758 19.000 -1.477 0.000 0.818 40 A HN 0.467 nan 8.150 nan 0.000 0.443 41 Y N -0.724 119.429 120.300 -0.246 0.000 2.089 41 Y HA -0.160 4.390 4.550 0.000 0.000 0.282 41 Y C 2.287 178.142 175.900 -0.076 0.000 1.139 41 Y CA 0.895 58.996 58.100 0.002 0.000 1.123 41 Y CB -1.352 37.152 38.460 0.073 0.000 0.980 41 Y HN 0.299 nan 8.280 nan 0.000 0.493 42 L N 0.151 121.386 121.223 0.019 0.000 2.043 42 L HA -0.200 4.140 4.340 0.000 0.000 0.212 42 L C 2.208 178.959 176.870 -0.199 0.000 1.075 42 L CA 2.726 57.502 54.840 -0.108 0.000 0.752 42 L CB -1.136 40.807 42.059 -0.194 0.000 0.891 42 L HN 0.439 nan 8.230 nan 0.000 0.432 43 T N -3.481 110.867 114.554 -0.343 0.000 3.086 43 T HA 0.401 4.751 4.350 0.000 0.000 0.250 43 T C 1.125 175.740 174.700 -0.142 0.000 1.074 43 T CA 0.275 62.186 62.100 -0.314 0.000 0.988 43 T CB -0.358 68.197 68.868 -0.523 0.000 0.988 43 T HN 0.708 nan 8.240 nan 0.000 0.530 44 A N 1.184 123.978 122.820 -0.043 0.000 2.771 44 A HA -0.174 4.146 4.320 0.000 0.000 0.294 44 A C 0.250 177.903 177.584 0.115 0.000 1.500 44 A CA 1.051 53.149 52.037 0.101 0.000 0.829 44 A CB -2.322 16.713 19.000 0.058 0.000 0.998 44 A HN 0.706 nan 8.150 nan 0.000 0.526 45 D N -1.121 119.280 120.400 0.002 0.000 2.461 45 D HA 0.568 5.208 4.640 0.000 0.000 0.240 45 D C -0.658 175.593 176.300 -0.082 0.000 1.094 45 D CA -0.518 53.485 54.000 0.006 0.000 0.868 45 D CB -0.024 40.739 40.800 -0.061 0.000 1.062 45 D HN 0.128 nan 8.370 nan 0.000 0.530 46 F N 4.088 124.019 119.950 -0.032 0.000 2.611 46 F HA 0.287 4.814 4.527 0.000 0.000 0.321 46 F C 0.119 175.881 175.800 -0.062 0.000 1.208 46 F CA -0.884 57.068 58.000 -0.081 0.000 1.249 46 F CB -0.121 38.819 39.000 -0.099 0.000 1.514 46 F HN 0.268 nan 8.300 nan 0.000 0.561 47 F N 5.431 125.341 119.950 -0.067 0.000 2.541 47 F HA 0.173 4.700 4.527 0.000 0.000 0.378 47 F C -0.997 174.630 175.800 -0.288 0.000 1.068 47 F CA -2.525 55.386 58.000 -0.148 0.000 1.199 47 F CB 0.685 39.634 39.000 -0.085 0.000 1.091 47 F HN 0.134 nan 8.300 nan 0.000 0.555 48 P HA -0.278 nan 4.420 nan 0.000 0.218 48 P C 1.983 178.869 177.300 -0.690 0.000 1.146 48 P CA 1.449 63.998 63.100 -0.918 0.000 0.820 48 P CB 0.124 30.858 31.700 -1.610 0.000 0.778 49 L N -1.224 119.574 121.223 -0.710 0.000 2.201 49 L HA -0.140 4.200 4.340 0.000 0.000 0.212 49 L C 2.422 179.150 176.870 -0.236 0.000 1.105 49 L CA 1.575 56.294 54.840 -0.203 0.000 0.775 49 L CB -0.485 41.528 42.059 -0.077 0.000 0.913 49 L HN 0.107 nan 8.230 nan 0.000 0.440 50 H N -2.052 116.995 119.070 -0.039 0.000 2.516 50 H HA 0.108 4.664 4.556 0.000 0.000 0.284 50 H C 1.508 176.711 175.328 -0.208 0.000 0.999 50 H CA 1.433 57.405 56.048 -0.127 0.000 1.303 50 H CB 0.171 29.804 29.762 -0.215 0.000 1.452 50 H HN 0.359 nan 8.280 nan 0.000 0.530 51 T N -1.840 112.637 114.554 -0.129 0.000 3.231 51 T HA 0.111 4.461 4.350 0.000 0.000 0.292 51 T C -0.051 174.755 174.700 0.177 0.000 1.001 51 T CA -0.430 61.592 62.100 -0.131 0.000 0.920 51 T CB 0.423 69.049 68.868 -0.403 0.000 1.140 51 T HN -0.024 nan 8.240 nan 0.000 0.525 52 D N 1.091 121.560 120.400 0.116 0.000 2.389 52 D HA 0.300 4.940 4.640 0.000 0.000 0.256 52 D C 1.226 177.644 176.300 0.198 0.000 1.239 52 D CA -0.464 53.622 54.000 0.144 0.000 0.925 52 D CB 1.829 42.653 40.800 0.039 0.000 1.145 52 D HN -0.066 nan 8.370 nan 0.000 0.542 53 V N 3.571 123.610 119.914 0.208 0.000 2.324 53 V HA -0.254 3.866 4.120 0.000 0.000 0.250 53 V C 2.155 178.343 176.094 0.157 0.000 1.060 53 V CA 1.724 64.132 62.300 0.180 0.000 1.042 53 V CB -0.223 31.687 31.823 0.146 0.000 0.650 53 V HN 0.468 nan 8.190 nan 0.000 0.450 54 E N -0.637 119.650 120.200 0.146 0.000 2.077 54 E HA -0.186 4.164 4.350 0.000 0.000 0.193 54 E C 1.823 178.506 176.600 0.137 0.000 0.989 54 E CA 1.278 57.749 56.400 0.118 0.000 0.800 54 E CB -0.425 29.335 29.700 0.099 0.000 0.746 54 E HN 0.610 nan 8.360 nan 0.000 0.452 55 F N 0.690 120.650 119.950 0.016 0.000 2.102 55 F HA -0.129 4.398 4.527 0.000 0.000 0.298 55 F C 2.040 177.849 175.800 0.014 0.000 1.105 55 F CA 1.514 59.509 58.000 -0.008 0.000 1.239 55 F CB -0.578 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 0.453 123.489 122.820 0.359 0.000 1.948 56 A HA -0.256 4.064 4.320 0.000 0.000 0.220 56 A C 2.236 179.901 177.584 0.135 0.000 1.177 56 A CA 2.011 54.213 52.037 0.273 0.000 0.636 56 A CB -0.785 18.366 19.000 0.252 0.000 0.815 56 A HN 0.503 nan 8.150 nan 0.000 0.449 57 K N -0.187 120.264 120.400 0.086 0.000 2.103 57 K HA -0.159 4.161 4.320 0.000 0.000 0.207 57 K C 1.475 178.068 176.600 -0.011 0.000 1.048 57 K CA 1.725 58.038 56.287 0.044 0.000 0.930 57 K CB -0.164 32.356 32.500 0.033 0.000 0.716 57 K HN 0.476 nan 8.250 nan 0.000 0.444 58 K N 0.888 121.234 120.400 -0.090 0.000 2.487 58 K HA -0.008 4.312 4.320 0.000 0.000 0.192 58 K C 0.742 177.248 176.600 -0.158 0.000 1.027 58 K CA 0.412 56.611 56.287 -0.146 0.000 1.054 58 K CB 0.283 32.645 32.500 -0.229 0.000 0.824 58 K HN 0.257 nan 8.250 nan 0.000 0.510 59 T N -2.420 112.081 114.554 -0.088 0.000 2.897 59 T HA 0.247 4.597 4.350 0.000 0.000 0.278 59 T C 1.119 175.805 174.700 -0.022 0.000 0.981 59 T CA -0.886 61.199 62.100 -0.025 0.000 0.973 59 T CB 1.214 70.181 68.868 0.166 0.000 1.092 59 T HN 0.059 nan 8.240 nan 0.000 0.543 60 I N -0.449 120.041 120.570 -0.133 0.000 2.916 60 I HA 0.040 4.210 4.170 0.000 0.000 0.267 60 I C 0.792 176.725 176.117 -0.307 0.000 1.263 60 I CA 0.993 62.126 61.300 -0.278 0.000 1.471 60 I CB -0.202 37.532 38.000 -0.442 0.000 1.089 60 I HN 0.654 nan 8.210 nan 0.000 0.468 61 F N 0.163 120.176 119.950 0.106 0.000 2.656 61 F HA 0.287 4.814 4.527 0.000 0.000 0.291 61 F C 2.106 178.018 175.800 0.187 0.000 1.122 61 F CA 0.730 58.845 58.000 0.192 0.000 1.427 61 F CB -0.191 38.936 39.000 0.213 0.000 1.125 61 F HN 0.180 nan 8.300 nan 0.000 0.583 62 G N -0.052 108.909 108.800 0.269 0.000 2.779 62 G HA2 -0.281 3.679 3.960 0.000 0.000 0.230 62 G HA3 -0.281 3.679 3.960 0.000 0.000 0.230 62 G C 0.688 175.700 174.900 0.187 0.000 1.243 62 G CA 0.470 45.670 45.100 0.166 0.000 0.769 62 G HN 0.190 nan 8.290 nan 0.000 0.516 63 K N 1.472 122.036 120.400 0.273 0.000 2.258 63 K HA 0.576 4.896 4.320 0.000 0.000 0.236 63 K C -2.525 174.266 176.600 0.318 0.000 1.008 63 K CA -1.831 54.609 56.287 0.255 0.000 0.869 63 K CB 1.967 34.593 32.500 0.209 0.000 1.171 63 K HN 0.229 nan 8.250 nan 0.000 0.447 64 P HA 0.328 nan 4.420 nan 0.000 0.277 64 P C -0.337 177.064 177.300 0.168 0.000 1.240 64 P CA -0.364 62.858 63.100 0.203 0.000 0.798 64 P CB 0.645 32.478 31.700 0.221 0.000 0.979 65 I N -2.172 118.410 120.570 0.020 0.000 3.042 65 I HA 0.799 4.969 4.170 0.000 0.000 0.310 65 I C -0.431 175.677 176.117 -0.016 0.000 1.117 65 I CA -1.753 59.465 61.300 -0.136 0.000 1.003 65 I CB 2.083 39.766 38.000 -0.529 0.000 1.228 65 I HN 0.243 nan 8.210 nan 0.000 0.443 66 A N 2.528 125.250 122.820 -0.164 0.000 2.386 66 A HA 0.399 4.719 4.320 0.000 0.000 0.248 66 A C -0.158 177.172 177.584 -0.425 0.000 1.082 66 A CA -0.164 51.723 52.037 -0.251 0.000 0.789 66 A CB 0.086 18.940 19.000 -0.244 0.000 1.025 66 A HN 0.759 nan 8.150 nan 0.000 0.490 67 Q N 0.480 119.840 119.800 -0.734 0.000 2.327 67 Q HA 0.452 4.792 4.340 0.000 0.000 0.254 67 Q C 0.943 176.556 176.000 -0.645 0.000 0.952 67 Q CA 0.723 55.988 55.803 -0.896 0.000 0.884 67 Q CB 0.702 28.887 28.738 -0.921 0.000 1.224 67 Q HN 0.926 nan 8.270 nan 0.000 0.422 71 V N 1.186 120.897 119.914 -0.339 0.000 2.343 71 V HA -0.220 3.900 4.120 0.000 0.000 0.247 71 V C 2.371 178.408 176.094 -0.095 0.000 1.051 71 V CA 2.133 64.332 62.300 -0.168 0.000 1.036 71 V CB -0.772 30.989 31.823 -0.104 0.000 0.654 71 V HN 0.482 nan 8.190 nan 0.000 0.451 72 L N 0.178 121.366 121.223 -0.057 0.000 2.017 72 L HA -0.108 4.232 4.340 0.000 0.000 0.208 72 L C 2.528 179.364 176.870 -0.057 0.000 1.073 72 L CA 2.139 56.970 54.840 -0.016 0.000 0.745 72 L CB -0.807 41.284 42.059 0.054 0.000 0.894 72 L HN 0.274 nan 8.230 nan 0.000 0.432 73 S N -0.267 115.386 115.700 -0.077 0.000 2.356 73 S HA -0.140 4.330 4.470 0.000 0.000 0.223 73 S C 1.997 176.560 174.600 -0.062 0.000 1.032 73 S CA 1.790 59.962 58.200 -0.047 0.000 1.005 73 S CB -0.436 62.761 63.200 -0.005 0.000 0.867 73 S HN 0.474 nan 8.310 nan 0.000 0.449 74 I N 1.570 122.089 120.570 -0.085 0.000 2.286 74 I HA -0.219 3.951 4.170 0.000 0.000 0.248 74 I C 2.655 178.733 176.117 -0.064 0.000 1.115 74 I CA 0.980 62.240 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 1.318 124.098 122.820 -0.068 0.000 1.845 75 A HA -0.173 4.147 4.320 0.000 0.000 0.215 75 A C 2.277 179.807 177.584 -0.091 0.000 1.195 75 A CA 1.402 53.403 52.037 -0.061 0.000 0.616 75 A CB -0.975 17.997 19.000 -0.046 0.000 0.832 75 A HN 0.352 nan 8.150 nan 0.000 0.443 76 L N -0.113 121.027 121.223 -0.138 0.000 2.079 76 L HA -0.089 4.251 4.340 0.000 0.000 0.210 76 L C 2.007 178.770 176.870 -0.178 0.000 1.081 76 L CA 0.426 55.124 54.840 -0.237 0.000 0.752 76 L CB -1.176 40.705 42.059 -0.297 0.000 0.896 76 L HN 0.511 nan 8.230 nan 0.000 0.433 80 D N 0.426 120.765 120.400 -0.100 0.000 2.178 80 D HA -0.196 4.444 4.640 0.000 0.000 0.202 80 D C 1.885 178.152 176.300 -0.054 0.000 0.974 80 D CA 1.925 55.865 54.000 -0.100 0.000 0.841 80 D CB 0.180 40.898 40.800 -0.136 0.000 0.953 80 D HN 0.534 nan 8.370 nan 0.000 0.478 81 Q N -0.492 119.280 119.800 -0.047 0.000 2.135 81 Q HA -0.141 4.199 4.340 0.000 0.000 0.204 81 Q C 1.973 177.959 176.000 -0.022 0.000 0.981 81 Q CA 1.152 56.936 55.803 -0.032 0.000 0.856 81 Q CB 0.150 28.871 28.738 -0.029 0.000 0.902 81 Q HN 0.222 nan 8.270 nan 0.000 0.425 82 V N 0.439 120.344 119.914 -0.016 0.000 2.379 82 V HA -0.252 3.868 4.120 0.000 0.000 0.245 82 V C 2.132 178.233 176.094 0.012 0.000 1.044 82 V CA 1.492 63.788 62.300 -0.007 0.000 1.036 82 V CB -0.385 31.442 31.823 0.007 0.000 0.664 82 V HN 0.388 nan 8.190 nan 0.000 0.453 83 I N -0.655 119.943 120.570 0.047 0.000 2.179 83 I HA -0.226 3.944 4.170 0.000 0.000 0.242 83 I C 2.374 178.550 176.117 0.098 0.000 1.088 83 I CA 1.146 62.531 61.300 0.142 0.000 1.357 83 I CB -0.370 37.685 38.000 0.092 0.000 1.051 83 I HN 0.263 nan 8.210 nan 0.000 0.409 84 L N 0.806 122.045 121.223 0.027 0.000 2.081 84 L HA -0.210 4.130 4.340 0.000 0.000 0.212 84 L C 2.472 179.335 176.870 -0.012 0.000 1.080 84 L CA 2.064 56.908 54.840 0.007 0.000 0.754 84 L CB -0.862 41.189 42.059 -0.013 0.000 0.893 84 L HN 0.335 nan 8.230 nan 0.000 0.433 85 S N -3.109 112.570 115.700 -0.034 0.000 2.577 85 S HA 0.139 4.609 4.470 0.000 0.000 0.219 85 S C 1.101 175.629 174.600 -0.120 0.000 0.962 85 S CA 0.132 58.296 58.200 -0.060 0.000 0.921 85 S CB -0.140 63.030 63.200 -0.051 0.000 0.789 85 S HN 0.431 nan 8.310 nan 0.000 0.497 86 N N -0.623 117.963 118.700 -0.191 0.000 2.168 86 N HA 0.324 5.064 4.740 0.000 0.000 0.216 86 N C -1.164 173.940 175.510 -0.676 0.000 1.259 86 N CA 0.017 52.795 53.050 -0.454 0.000 0.902 86 N CB 0.757 38.868 38.487 -0.626 0.000 1.079 86 N HN 0.329 nan 8.380 nan 0.000 0.507 87 Y N -0.343 119.942 120.300 -0.025 0.000 2.588 87 Y HA 0.321 4.871 4.550 0.000 0.000 0.343 87 Y C -0.889 174.986 175.900 -0.042 0.000 1.065 87 Y CA -1.645 56.434 58.100 -0.034 0.000 1.038 87 Y CB 1.022 39.457 38.460 -0.041 0.000 1.297 87 Y HN -0.208 nan 8.280 nan 0.000 0.467 88 D N 1.332 121.813 120.400 0.135 0.000 2.365 88 D HA 0.162 4.802 4.640 0.000 0.000 0.237 88 D C 0.567 176.872 176.300 0.007 0.000 1.190 88 D CA -0.091 53.934 54.000 0.043 0.000 0.867 88 D CB 1.274 42.085 40.800 0.019 0.000 1.050 88 D HN 0.453 nan 8.370 nan 0.000 0.491 89 V N 2.162 122.081 119.914 0.008 0.000 3.602 89 V HA -0.000 4.120 4.120 0.000 0.000 0.289 89 V C 1.560 177.631 176.094 -0.038 0.000 1.265 89 V CA 0.724 63.011 62.300 -0.021 0.000 1.202 89 V CB -1.114 30.704 31.823 -0.009 0.000 1.012 89 V HN 0.472 nan 8.190 nan 0.000 0.431 90 S N 1.310 116.985 115.700 -0.042 0.000 2.474 90 S HA -0.162 4.308 4.470 0.000 0.000 0.235 90 S C 1.902 176.475 174.600 -0.045 0.000 0.997 90 S CA 1.324 59.506 58.200 -0.029 0.000 0.949 90 S CB -0.694 62.499 63.200 -0.013 0.000 0.766 90 S HN 0.967 nan 8.310 nan 0.000 0.517 91 S N 0.645 116.278 115.700 -0.111 0.000 2.527 91 S HA 0.177 4.647 4.470 0.000 0.000 0.222 91 S C 0.548 175.113 174.600 -0.058 0.000 0.985 91 S CA -0.163 57.962 58.200 -0.126 0.000 0.921 91 S CB -0.522 62.465 63.200 -0.354 0.000 0.772 91 S HN 0.305 nan 8.310 nan 0.000 0.529 92 V N 3.422 123.306 119.914 -0.050 0.000 2.352 92 V HA 0.230 4.350 4.120 0.000 0.000 0.253 92 V C 1.211 177.305 176.094 -0.000 0.000 1.083 92 V CA -0.142 62.145 62.300 -0.021 0.000 0.993 92 V CB -0.456 31.347 31.823 -0.033 0.000 1.111 92 V HN 0.440 nan 8.190 nan 0.000 0.490 93 I N 3.177 123.755 120.570 0.012 0.000 2.193 93 I HA 0.110 4.280 4.170 0.000 0.000 0.240 93 I C 1.205 177.349 176.117 0.045 0.000 1.084 93 I CA 1.490 62.806 61.300 0.026 0.000 1.365 93 I CB 0.053 38.066 38.000 0.021 0.000 1.064 93 I HN 0.689 nan 8.210 nan 0.000 0.410 94 A N -0.469 122.393 122.820 0.071 0.000 2.610 94 A HA 0.440 4.760 4.320 0.000 0.000 0.291 94 A C -1.350 176.371 177.584 0.228 0.000 1.086 94 A CA -0.497 51.615 52.037 0.124 0.000 0.677 94 A CB 0.688 19.752 19.000 0.107 0.000 1.278 94 A HN 0.136 nan 8.150 nan 0.000 0.414 95 F N 2.270 122.256 119.950 0.059 0.000 2.404 95 F HA 0.354 4.881 4.527 0.000 0.000 0.359 95 F C 0.515 176.378 175.800 0.105 0.000 1.134 95 F CA -0.560 57.494 58.000 0.089 0.000 1.160 95 F CB 0.338 39.360 39.000 0.036 0.000 1.186 95 F HN 0.727 nan 8.300 nan 0.000 0.526 96 F N 4.332 124.484 119.950 0.336 0.000 2.039 96 F HA 0.198 4.725 4.527 0.000 0.000 0.294 96 F C 1.354 177.153 175.800 -0.002 0.000 1.130 96 F CA 1.798 59.854 58.000 0.093 0.000 1.189 96 F CB -0.323 38.708 39.000 0.051 0.000 0.983 96 F HN 0.442 nan 8.300 nan 0.000 0.471 97 G N -1.215 107.699 108.800 0.191 0.000 2.430 97 G HA2 0.449 4.409 3.960 0.000 0.000 0.300 97 G HA3 0.449 4.409 3.960 0.000 0.000 0.300 97 G C -1.902 173.052 174.900 0.091 0.000 1.330 97 G CA -0.743 44.326 45.100 -0.052 0.000 0.813 97 G HN -0.003 nan 8.290 nan 0.000 0.487 98 I N 1.266 121.846 120.570 0.016 0.000 2.466 98 I HA 0.304 4.474 4.170 0.000 0.000 0.279 98 I C 1.157 177.322 176.117 0.080 0.000 1.033 98 I CA -0.610 60.761 61.300 0.119 0.000 1.123 98 I CB 1.949 39.979 38.000 0.050 0.000 1.237 98 I HN 0.656 nan 8.210 nan 0.000 0.460 99 K N 4.079 124.545 120.400 0.110 0.000 1.971 99 K HA -0.148 4.172 4.320 0.000 0.000 0.221 99 K C 0.398 177.019 176.600 0.035 0.000 1.050 99 K CA 1.734 58.062 56.287 0.068 0.000 0.967 99 K CB 0.182 32.724 32.500 0.069 0.000 0.733 99 K HN 0.806 nan 8.250 nan 0.000 0.445 100 D N -1.098 119.319 120.400 0.028 0.000 2.671 100 D HA 0.301 4.941 4.640 0.000 0.000 0.232 100 D C -1.189 175.082 176.300 -0.049 0.000 1.114 100 D CA -0.693 53.298 54.000 -0.013 0.000 0.858 100 D CB 2.194 42.984 40.800 -0.017 0.000 1.544 100 D HN -0.053 nan 8.370 nan 0.000 0.471 101 V N 1.180 121.016 119.914 -0.131 0.000 2.623 101 V HA 0.472 4.592 4.120 0.000 0.000 0.304 101 V C -0.349 175.485 176.094 -0.433 0.000 1.054 101 V CA -0.769 61.359 62.300 -0.286 0.000 0.882 101 V CB 1.873 33.483 31.823 -0.354 0.000 1.002 101 V HN 0.484 nan 8.190 nan 0.000 0.424 102 R N 3.793 124.034 120.500 -0.432 0.000 2.439 102 R HA 0.556 4.896 4.340 0.000 0.000 0.310 102 R C -1.460 174.598 176.300 -0.404 0.000 0.955 102 R CA -0.437 55.454 56.100 -0.348 0.000 0.853 102 R CB 1.992 32.209 30.300 -0.138 0.000 1.171 102 R HN 0.602 nan 8.270 nan 0.000 0.449 103 F N 4.496 124.446 119.950 -0.001 0.000 2.377 103 F HA 0.185 4.712 4.527 0.000 0.000 0.360 103 F C 1.394 177.199 175.800 0.008 0.000 1.147 103 F CA -0.444 57.549 58.000 -0.011 0.000 1.170 103 F CB 0.579 39.564 39.000 -0.024 0.000 1.339 103 F HN 0.377 nan 8.300 nan 0.000 0.552 104 L N 1.257 122.556 121.223 0.127 0.000 2.071 104 L HA 0.139 4.479 4.340 0.000 0.000 0.201 104 L C 1.085 178.019 176.870 0.108 0.000 1.076 104 L CA 0.768 55.664 54.840 0.094 0.000 0.755 104 L CB -0.127 41.964 42.059 0.054 0.000 0.915 104 L HN 0.381 nan 8.230 nan 0.000 0.445 105 R N -0.016 120.541 120.500 0.095 0.000 2.807 105 R HA 0.417 4.757 4.340 0.000 0.000 0.276 105 R C -2.623 173.693 176.300 0.027 0.000 0.979 105 R CA -2.006 54.145 56.100 0.085 0.000 0.928 105 R CB 1.795 32.140 30.300 0.076 0.000 1.191 105 R HN -0.182 nan 8.270 nan 0.000 0.471 106 P HA 0.144 nan 4.420 nan 0.000 0.277 106 P C -1.029 176.036 177.300 -0.391 0.000 1.240 106 P CA -0.315 62.615 63.100 -0.284 0.000 0.798 106 P CB 1.276 32.726 31.700 -0.417 0.000 0.979 107 V N 3.503 123.160 119.914 -0.428 0.000 2.370 107 V HA 0.278 4.398 4.120 0.000 0.000 0.283 107 V C 0.154 176.016 176.094 -0.387 0.000 1.023 107 V CA -0.331 61.795 62.300 -0.290 0.000 0.857 107 V CB 0.212 31.938 31.823 -0.161 0.000 0.985 107 V HN 0.367 nan 8.190 nan 0.000 0.443 108 F N 3.424 123.374 119.950 -0.000 0.000 2.378 108 F HA 0.472 4.999 4.527 0.000 0.000 0.325 108 F C 1.547 177.354 175.800 0.012 0.000 1.097 108 F CA -0.715 57.292 58.000 0.012 0.000 1.079 108 F CB 0.817 39.837 39.000 0.033 0.000 1.240 108 F HN 0.326 nan 8.300 nan 0.000 0.519 109 I N 1.236 121.951 120.570 0.242 0.000 2.597 109 I HA -0.265 3.905 4.170 0.000 0.000 0.262 109 I C 1.927 178.107 176.117 0.104 0.000 1.194 109 I CA 1.756 63.141 61.300 0.141 0.000 1.437 109 I CB -0.558 37.525 38.000 0.139 0.000 1.096 109 I HN 0.782 nan 8.210 nan 0.000 0.451 110 G N -0.937 107.935 108.800 0.121 0.000 3.192 110 G HA2 0.041 4.001 3.960 0.000 0.000 0.239 110 G HA3 0.041 4.001 3.960 0.000 0.000 0.239 110 G C 0.022 174.967 174.900 0.076 0.000 1.084 110 G CA -0.275 44.872 45.100 0.078 0.000 0.784 110 G HN 0.150 nan 8.290 nan 0.000 0.540 111 D N 1.067 121.527 120.400 0.100 0.000 2.382 111 D HA 0.341 4.981 4.640 0.000 0.000 0.240 111 D C -0.058 176.269 176.300 0.045 0.000 1.146 111 D CA 0.745 54.794 54.000 0.082 0.000 0.897 111 D CB 1.252 42.111 40.800 0.099 0.000 1.197 111 D HN -0.141 nan 8.370 nan 0.000 0.432 112 T N 1.927 116.503 114.554 0.037 0.000 2.842 112 T HA 0.448 4.798 4.350 0.000 0.000 0.308 112 T C 0.398 175.108 174.700 0.017 0.000 1.041 112 T CA -0.661 61.452 62.100 0.022 0.000 0.964 112 T CB 0.026 68.906 68.868 0.021 0.000 0.972 112 T HN 0.246 nan 8.240 nan 0.000 0.460 113 I N 0.617 121.192 120.570 0.007 0.000 2.488 113 I HA 0.929 5.099 4.170 0.000 0.000 0.299 113 I C -0.257 175.861 176.117 0.002 0.000 0.984 113 I CA -1.122 60.180 61.300 0.003 0.000 1.250 113 I CB 1.310 39.304 38.000 -0.010 0.000 1.389 113 I HN 0.558 nan 8.210 nan 0.000 0.488 114 A N 4.294 127.117 122.820 0.005 0.000 2.398 114 A HA 0.879 5.199 4.320 0.000 0.000 0.301 114 A C -0.616 176.973 177.584 0.008 0.000 1.041 114 A CA -0.504 51.536 52.037 0.006 0.000 0.711 114 A CB 1.436 20.442 19.000 0.010 0.000 1.240 114 A HN 1.140 nan 8.150 nan 0.000 0.420 115 A N 1.383 124.206 122.820 0.006 0.000 2.337 115 A HA 0.938 5.258 4.320 0.000 0.000 0.331 115 A C 0.082 177.680 177.584 0.024 0.000 1.137 115 A CA 0.042 52.087 52.037 0.013 0.000 0.807 115 A CB 1.159 20.161 19.000 0.003 0.000 1.250 115 A HN 2.167 nan 8.150 nan 0.000 0.468 116 S N -0.239 115.485 115.700 0.040 0.000 2.546 116 S HA 0.847 5.317 4.470 0.000 0.000 0.274 116 S C -0.645 174.005 174.600 0.084 0.000 1.121 116 S CA -0.087 58.144 58.200 0.052 0.000 0.887 116 S CB 1.664 64.890 63.200 0.043 0.000 1.094 116 S HN 2.121 nan 8.310 nan 0.000 0.474 117 A N 1.271 124.153 122.820 0.103 0.000 2.371 117 A HA 0.841 5.161 4.320 0.000 0.000 0.311 117 A C -0.675 176.997 177.584 0.148 0.000 1.068 117 A CA -0.608 51.523 52.037 0.158 0.000 0.744 117 A CB 1.508 20.625 19.000 0.196 0.000 1.239 117 A HN 0.928 nan 8.150 nan 0.000 0.435 118 E N 1.954 122.231 120.200 0.128 0.000 2.256 118 E HA 0.516 4.866 4.350 0.000 0.000 0.268 118 E C -1.414 175.173 176.600 -0.022 0.000 0.877 118 E CA -0.637 55.800 56.400 0.062 0.000 0.757 118 E CB 1.943 31.655 29.700 0.020 0.000 1.183 118 E HN 0.434 nan 8.360 nan 0.000 0.418 119 V N 5.127 124.975 119.914 -0.109 0.000 2.479 119 V HA 0.017 4.137 4.120 0.000 0.000 0.281 119 V C 1.105 177.064 176.094 -0.226 0.000 1.031 119 V CA 0.302 62.402 62.300 -0.334 0.000 1.038 119 V CB 0.753 32.376 31.823 -0.333 0.000 0.981 119 V HN 0.671 nan 8.190 nan 0.000 0.478 120 V N 1.373 121.142 119.914 -0.242 0.000 3.604 120 V HA 0.503 4.623 4.120 0.000 0.000 0.277 120 V C 0.302 176.311 176.094 -0.142 0.000 1.399 120 V CA 0.337 62.546 62.300 -0.151 0.000 1.034 120 V CB 0.166 31.925 31.823 -0.107 0.000 0.824 120 V HN 0.835 nan 8.190 nan 0.000 0.439 121 E N 0.454 120.543 120.200 -0.185 0.000 2.390 121 E HA 0.562 4.912 4.350 0.000 0.000 0.280 121 E C -1.786 174.738 176.600 -0.126 0.000 0.992 121 E CA -0.773 55.550 56.400 -0.129 0.000 0.790 121 E CB 2.269 31.916 29.700 -0.088 0.000 1.248 121 E HN 0.363 nan 8.360 nan 0.000 0.447 122 K N 2.465 122.833 120.400 -0.053 0.000 2.513 122 K HA 0.322 4.642 4.320 0.000 0.000 0.251 122 K C -1.511 175.183 176.600 0.157 0.000 0.939 122 K CA -0.710 55.615 56.287 0.063 0.000 0.793 122 K CB 2.222 34.663 32.500 -0.099 0.000 1.241 122 K HN 0.504 nan 8.250 nan 0.000 0.431 123 Q N 0.764 120.705 119.800 0.235 0.000 2.315 123 Q HA 0.344 4.684 4.340 0.000 0.000 0.273 123 Q C -1.488 174.541 176.000 0.047 0.000 1.053 123 Q CA -1.086 54.794 55.803 0.128 0.000 0.817 123 Q CB 2.001 30.759 28.738 0.033 0.000 1.326 123 Q HN 0.420 nan 8.270 nan 0.000 0.423 124 D N 0.592 121.017 120.400 0.042 0.000 2.382 124 D HA 0.117 4.757 4.640 0.000 0.000 0.240 124 D C -0.897 175.376 176.300 -0.044 0.000 1.146 124 D CA 0.191 54.148 54.000 -0.073 0.000 0.897 124 D CB 0.599 41.401 40.800 0.005 0.000 1.197 124 D HN 0.542 nan 8.370 nan 0.000 0.432 125 F N 1.104 120.896 119.950 -0.265 0.000 2.495 125 F HA 0.210 4.737 4.527 0.000 0.000 0.272 125 F C -0.026 175.706 175.800 -0.114 0.000 0.919 125 F CA 0.359 58.242 58.000 -0.195 0.000 1.178 125 F CB 0.378 39.228 39.000 -0.251 0.000 1.030 125 F HN 0.539 nan 8.300 nan 0.000 0.777 126 D N -0.774 119.591 120.400 -0.058 0.000 2.825 126 D HA 0.066 4.706 4.640 0.000 0.000 0.327 126 D C 0.271 176.551 176.300 -0.034 0.000 1.277 126 D CA -0.044 53.894 54.000 -0.104 0.000 0.950 126 D CB 0.225 40.980 40.800 -0.075 0.000 1.438 126 D HN 0.105 nan 8.370 nan 0.000 0.526 127 E N 0.337 120.523 120.200 -0.024 0.000 2.418 127 E HA -0.112 4.238 4.350 0.000 0.000 0.197 127 E C 0.727 177.335 176.600 0.013 0.000 1.026 127 E CA 0.967 57.363 56.400 -0.006 0.000 0.862 127 E CB -0.130 29.566 29.700 -0.007 0.000 0.799 127 E HN 0.469 nan 8.360 nan 0.000 0.518 128 K N 0.411 120.828 120.400 0.029 0.000 2.374 128 K HA 0.152 4.472 4.320 0.000 0.000 0.202 128 K C 0.178 176.805 176.600 0.045 0.000 1.040 128 K CA 0.423 56.737 56.287 0.046 0.000 1.085 128 K CB 0.824 33.358 32.500 0.057 0.000 0.873 128 K HN 0.213 nan 8.250 nan 0.000 0.539 129 S N -1.036 114.671 115.700 0.011 0.000 2.615 129 S HA 0.677 5.147 4.470 0.000 0.000 0.268 129 S C -0.646 173.778 174.600 -0.295 0.000 1.146 129 S CA -0.860 57.288 58.200 -0.088 0.000 0.818 129 S CB 1.865 65.046 63.200 -0.032 0.000 1.111 129 S HN 0.091 nan 8.310 nan 0.000 0.465 130 G N -0.190 108.184 108.800 -0.710 0.000 2.672 130 G HA2 0.717 4.677 3.960 0.000 0.000 0.292 130 G HA3 0.717 4.677 3.960 0.000 0.000 0.292 130 G C -0.766 173.667 174.900 -0.778 0.000 1.375 130 G CA -0.335 44.062 45.100 -1.172 0.000 0.890 130 G HN 1.792 nan 8.290 nan 0.000 0.476 131 V N -1.044 118.561 119.914 -0.515 0.000 2.427 131 V HA 0.810 4.930 4.120 0.000 0.000 0.286 131 V C -0.308 175.761 176.094 -0.042 0.000 1.034 131 V CA -0.903 61.186 62.300 -0.352 0.000 0.893 131 V CB 1.199 32.637 31.823 -0.641 0.000 0.982 131 V HN 0.521 nan 8.190 nan 0.000 0.452 132 V N 3.905 123.826 119.914 0.012 0.000 2.459 132 V HA 0.535 4.655 4.120 0.000 0.000 0.295 132 V C 0.441 176.434 176.094 -0.169 0.000 1.029 132 V CA -0.100 62.165 62.300 -0.058 0.000 0.874 132 V CB 1.877 33.647 31.823 -0.089 0.000 0.985 132 V HN 1.075 nan 8.190 nan 0.000 0.438 133 T N 4.593 118.969 114.554 -0.297 0.000 2.797 133 T HA 0.660 5.010 4.350 0.000 0.000 0.279 133 T C -1.064 173.343 174.700 -0.489 0.000 0.991 133 T CA -0.152 61.800 62.100 -0.247 0.000 0.979 133 T CB 0.677 69.469 68.868 -0.126 0.000 0.943 133 T HN 0.429 nan 8.240 nan 0.000 0.444 134 Y N 1.318 121.331 120.300 -0.478 0.000 2.468 134 Y HA 0.533 5.083 4.550 0.000 0.000 0.342 134 Y C 0.432 176.094 175.900 -0.396 0.000 1.021 134 Y CA -1.216 56.560 58.100 -0.539 0.000 1.079 134 Y CB 1.470 39.368 38.460 -0.935 0.000 1.226 134 Y HN 0.387 nan 8.280 nan 0.000 0.460 135 K N 2.918 123.297 120.400 -0.036 0.000 2.240 135 K HA 0.495 4.816 4.320 0.000 0.000 0.271 135 K C -1.665 175.000 176.600 0.108 0.000 1.018 135 K CA -0.739 55.563 56.287 0.026 0.000 0.874 135 K CB 0.762 33.266 32.500 0.007 0.000 1.098 135 K HN 0.637 nan 8.250 nan 0.000 0.458 136 L N 3.649 124.978 121.223 0.177 0.000 2.289 136 L HA 0.391 4.732 4.340 0.000 0.000 0.285 136 L C -1.040 175.887 176.870 0.096 0.000 1.049 136 L CA 0.252 55.211 54.840 0.197 0.000 0.804 136 L CB 1.383 43.608 42.059 0.277 0.000 1.195 136 L HN 0.686 nan 8.230 nan 0.000 0.428 137 E N 3.521 123.764 120.200 0.072 0.000 2.246 137 E HA 0.544 4.894 4.350 0.000 0.000 0.266 137 E C -1.634 174.985 176.600 0.032 0.000 0.880 137 E CA -0.678 55.747 56.400 0.041 0.000 0.762 137 E CB 2.324 32.045 29.700 0.036 0.000 1.180 137 E HN 0.418 nan 8.360 nan 0.000 0.416 138 V N 4.345 124.273 119.914 0.022 0.000 2.448 138 V HA 0.399 4.519 4.120 0.000 0.000 0.295 138 V C -0.449 175.656 176.094 0.019 0.000 1.025 138 V CA -0.831 61.478 62.300 0.016 0.000 0.859 138 V CB 1.403 33.232 31.823 0.010 0.000 0.988 138 V HN 0.559 nan 8.190 nan 0.000 0.431 139 K N 2.535 122.946 120.400 0.019 0.000 2.378 139 K HA 0.603 4.923 4.320 0.000 0.000 0.252 139 K C -0.631 175.982 176.600 0.023 0.000 0.931 139 K CA -0.814 55.487 56.287 0.023 0.000 0.794 139 K CB 2.287 34.801 32.500 0.023 0.000 1.181 139 K HN 0.629 nan 8.250 nan 0.000 0.425 140 N N 1.068 119.786 118.700 0.030 0.000 2.322 140 N HA -0.137 4.603 4.740 0.000 0.000 0.270 140 N C 1.080 176.611 175.510 0.035 0.000 1.286 140 N CA -0.285 52.786 53.050 0.035 0.000 0.948 140 N CB 0.286 38.804 38.487 0.052 0.000 1.164 140 N HN 0.705 nan 8.380 nan 0.000 0.551 141 Q N -0.126 119.697 119.800 0.038 0.000 2.248 141 Q HA -0.248 4.092 4.340 0.000 0.000 0.208 141 Q C 0.255 176.274 176.000 0.032 0.000 0.984 141 Q CA 1.601 57.424 55.803 0.033 0.000 0.875 141 Q CB -0.491 28.268 28.738 0.034 0.000 0.910 141 Q HN 0.881 nan 8.270 nan 0.000 0.433 142 R N -0.511 120.012 120.500 0.039 0.000 2.694 142 R HA 0.471 4.811 4.340 0.000 0.000 0.334 142 R C 0.830 177.151 176.300 0.034 0.000 1.143 142 R CA 0.213 56.335 56.100 0.036 0.000 1.073 142 R CB -0.095 30.229 30.300 0.040 0.000 1.366 142 R HN 0.228 nan 8.270 nan 0.000 0.577 143 G N 0.781 109.600 108.800 0.031 0.000 2.257 143 G HA2 -0.375 3.585 3.960 0.000 0.000 0.267 143 G HA3 -0.375 3.585 3.960 0.000 0.000 0.267 143 G C -0.106 174.812 174.900 0.031 0.000 0.984 143 G CA 0.497 45.614 45.100 0.028 0.000 0.626 143 G HN 0.574 nan 8.290 nan 0.000 0.540 144 E N -0.158 120.065 120.200 0.039 0.000 2.413 144 E HA 0.376 4.726 4.350 0.000 0.000 0.263 144 E C 0.093 176.716 176.600 0.039 0.000 1.015 144 E CA -0.540 55.886 56.400 0.043 0.000 0.916 144 E CB 1.036 30.770 29.700 0.057 0.000 0.947 144 E HN 0.202 nan 8.360 nan 0.000 0.440 145 L N 4.760 126.004 121.223 0.036 0.000 2.295 145 L HA 0.011 4.351 4.340 0.000 0.000 0.288 145 L C 0.634 177.526 176.870 0.037 0.000 1.079 145 L CA 0.208 55.066 54.840 0.032 0.000 0.830 145 L CB 1.037 43.112 42.059 0.027 0.000 1.200 145 L HN 0.567 nan 8.230 nan 0.000 0.438 146 V N 3.520 123.455 119.914 0.035 0.000 2.825 146 V HA 0.288 4.408 4.120 0.000 0.000 0.246 146 V C 0.409 176.536 176.094 0.054 0.000 1.068 146 V CA 0.467 62.792 62.300 0.041 0.000 1.088 146 V CB -0.143 31.694 31.823 0.023 0.000 0.733 146 V HN 0.578 nan 8.190 nan 0.000 0.468 147 L N -0.639 120.604 121.223 0.033 0.000 2.506 147 L HA 0.770 5.110 4.340 0.000 0.000 0.257 147 L C -1.015 175.842 176.870 -0.022 0.000 0.964 147 L CA -0.006 54.840 54.840 0.010 0.000 0.836 147 L CB 2.331 44.416 42.059 0.043 0.000 1.384 147 L HN 0.120 nan 8.230 nan 0.000 0.410 148 T N 2.539 117.049 114.554 -0.073 0.000 2.912 148 T HA 0.923 5.273 4.350 0.000 0.000 0.299 148 T C -1.396 173.260 174.700 -0.073 0.000 1.052 148 T CA 0.192 62.265 62.100 -0.045 0.000 0.996 148 T CB 1.649 70.498 68.868 -0.031 0.000 1.070 148 T HN 1.025 nan 8.240 nan 0.000 0.465 149 A N 2.856 125.676 122.820 -0.000 0.000 2.610 149 A HA 0.816 5.136 4.320 0.000 0.000 0.291 149 A C -2.321 175.332 177.584 0.117 0.000 1.086 149 A CA -0.610 51.445 52.037 0.030 0.000 0.677 149 A CB 1.517 20.538 19.000 0.036 0.000 1.278 149 A HN 0.698 nan 8.150 nan 0.000 0.414 150 L N 1.710 123.011 121.223 0.129 0.000 2.376 150 L HA 0.737 5.077 4.340 0.000 0.000 0.275 150 L C -1.032 175.985 176.870 0.246 0.000 0.987 150 L CA -0.295 54.623 54.840 0.130 0.000 0.828 150 L CB 1.184 43.280 42.059 0.061 0.000 1.249 150 L HN 0.777 nan 8.230 nan 0.000 0.409 151 Y N 1.456 121.862 120.300 0.176 0.000 2.581 151 Y HA 0.914 5.464 4.550 0.000 0.000 0.345 151 Y C -0.661 175.436 175.900 0.329 0.000 1.036 151 Y CA -1.146 57.117 58.100 0.271 0.000 1.042 151 Y CB 1.874 40.536 38.460 0.337 0.000 1.289 151 Y HN 0.517 nan 8.280 nan 0.000 0.471 152 S N 1.228 117.226 115.700 0.497 0.000 2.549 152 S HA 0.964 5.434 4.470 0.000 0.000 0.280 152 S C -1.141 173.751 174.600 0.487 0.000 1.109 152 S CA -0.447 57.967 58.200 0.357 0.000 0.905 152 S CB 1.657 64.982 63.200 0.208 0.000 1.081 152 S HN 1.463 nan 8.310 nan 0.000 0.477 153 A N 1.854 124.877 122.820 0.339 0.000 2.374 153 A HA 0.791 5.111 4.320 0.000 0.000 0.317 153 A C -0.991 176.651 177.584 0.097 0.000 1.094 153 A CA -0.867 51.331 52.037 0.269 0.000 0.765 153 A CB 1.318 20.433 19.000 0.191 0.000 1.268 153 A HN 1.079 nan 8.150 nan 0.000 0.438 154 L N 3.763 125.019 121.223 0.055 0.000 2.255 154 L HA 0.671 5.011 4.340 0.000 0.000 0.289 154 L C -0.611 176.225 176.870 -0.055 0.000 1.046 154 L CA -0.619 54.140 54.840 -0.134 0.000 0.816 154 L CB 0.216 42.174 42.059 -0.168 0.000 1.197 154 L HN 0.696 nan 8.230 nan 0.000 0.427 155 I N 1.642 122.180 120.570 -0.054 0.000 2.530 155 I HA 0.544 4.714 4.170 0.000 0.000 0.297 155 I C -0.271 175.859 176.117 0.023 0.000 1.011 155 I CA -1.086 60.224 61.300 0.017 0.000 1.107 155 I CB 1.687 39.742 38.000 0.092 0.000 1.285 155 I HN 0.607 nan 8.210 nan 0.000 0.436 156 R N 4.226 124.763 120.500 0.061 0.000 2.679 156 R HA 0.214 4.554 4.340 0.000 0.000 0.268 156 R C -0.530 175.932 176.300 0.269 0.000 1.044 156 R CA 0.241 56.420 56.100 0.131 0.000 1.105 156 R CB 0.636 31.029 30.300 0.155 0.000 0.989 156 R HN 0.666 nan 8.270 nan 0.000 0.447 157 K N 1.751 122.288 120.400 0.227 0.000 2.098 157 K HA 0.186 4.506 4.320 0.000 0.000 0.261 157 K C -0.375 176.314 176.600 0.149 0.000 0.987 157 K CA -0.610 55.824 56.287 0.244 0.000 0.916 157 K CB 1.423 34.009 32.500 0.143 0.000 1.039 157 K HN 0.607 nan 8.250 nan 0.000 0.455 158 T N 3.730 118.249 114.554 -0.059 0.000 2.934 158 T HA 0.055 4.405 4.350 0.000 0.000 0.306 158 T C -1.852 172.679 174.700 -0.280 0.000 1.042 158 T CA -0.890 60.884 62.100 -0.542 0.000 1.145 158 T CB 0.059 68.671 68.868 -0.427 0.000 0.982 158 T HN 0.369 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 63.022 63.100 -0.131 0.000 0.800 159 P CB 0.000 31.644 31.700 -0.093 0.000 0.726