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 2xce_1_D DATA FIRST_RESID 2 DATA SEQUENCE TMQIKIKYLD ETQTRISKIE QGDWIDLRAA EDVTIKKDEF KLVPLGVAME DATA SEQUENCE LPEGYEAHVV PRSSTYKNFG VIQTNSMGVI DESYKGDNDF WFFPAYALRD DATA SEQUENCE TEIKKGDRIC QFRIMKKMPA VELVEVEHL 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.671 174.700 -0.048 0.000 1.109 2 T CA 0.000 62.079 62.100 -0.035 0.000 1.349 2 T CB 0.000 68.849 68.868 -0.033 0.000 0.612 3 M N 2.235 121.790 119.600 -0.075 0.000 2.233 3 M HA 0.367 4.847 4.480 0.001 0.000 0.350 3 M C 0.406 176.654 176.300 -0.087 0.000 1.176 3 M CA -0.323 54.916 55.300 -0.102 0.000 1.150 3 M CB 0.678 33.165 32.600 -0.189 0.000 1.530 3 M HN 0.558 nan 8.290 nan 0.000 0.459 4 Q N 2.437 122.192 119.800 -0.075 0.000 2.245 4 Q HA 0.620 4.961 4.340 0.001 0.000 0.256 4 Q C -1.130 174.835 176.000 -0.059 0.000 0.942 4 Q CA -0.424 55.346 55.803 -0.055 0.000 0.896 4 Q CB 2.281 30.995 28.738 -0.040 0.000 1.272 4 Q HN 0.632 nan 8.270 nan 0.000 0.442 5 I N 2.580 123.123 120.570 -0.043 0.000 2.389 5 I HA 0.290 4.460 4.170 0.001 0.000 0.288 5 I C -0.415 175.673 176.117 -0.049 0.000 0.999 5 I CA -0.651 60.628 61.300 -0.035 0.000 1.129 5 I CB 1.506 39.504 38.000 -0.002 0.000 1.288 5 I HN 0.307 nan 8.210 nan 0.000 0.444 6 K N 6.607 126.970 120.400 -0.061 0.000 2.276 6 K HA 0.542 4.862 4.320 0.001 0.000 0.283 6 K C -0.715 175.800 176.600 -0.141 0.000 1.044 6 K CA -0.256 55.983 56.287 -0.080 0.000 0.944 6 K CB 1.880 34.337 32.500 -0.072 0.000 1.012 6 K HN 0.499 nan 8.250 nan 0.000 0.472 7 I N 2.137 122.606 120.570 -0.169 0.000 2.498 7 I HA 0.255 4.426 4.170 0.001 0.000 0.290 7 I C -1.234 174.685 176.117 -0.330 0.000 1.032 7 I CA -0.677 60.429 61.300 -0.323 0.000 1.073 7 I CB 1.257 39.018 38.000 -0.399 0.000 1.251 7 I HN 0.480 nan 8.210 nan 0.000 0.426 8 K N 6.769 126.929 120.400 -0.401 0.000 2.323 8 K HA 0.398 4.718 4.320 0.001 0.000 0.259 8 K C -1.891 174.533 176.600 -0.294 0.000 0.947 8 K CA -0.487 55.645 56.287 -0.260 0.000 0.819 8 K CB 1.269 33.656 32.500 -0.189 0.000 1.109 8 K HN 0.529 nan 8.250 nan 0.000 0.429 9 Y N 2.729 123.060 120.300 0.052 0.000 2.352 9 Y HA 0.091 4.641 4.550 0.001 0.000 0.326 9 Y C 1.278 177.263 175.900 0.142 0.000 1.166 9 Y CA -0.588 57.559 58.100 0.077 0.000 1.182 9 Y CB 1.263 39.722 38.460 -0.002 0.000 1.216 9 Y HN 0.592 nan 8.280 nan 0.000 0.474 10 L N 1.417 122.734 121.223 0.157 0.000 2.079 10 L HA -0.090 4.250 4.340 0.001 0.000 0.210 10 L C -0.093 176.739 176.870 -0.063 0.000 1.081 10 L CA 2.003 56.729 54.840 -0.191 0.000 0.752 10 L CB -0.455 41.325 42.059 -0.465 0.000 0.896 10 L HN 0.937 nan 8.230 nan 0.000 0.433 11 D N -5.023 115.380 120.400 0.007 0.000 2.738 11 D HA 0.125 4.766 4.640 0.001 0.000 0.308 11 D C 0.462 176.762 176.300 -0.000 0.000 1.311 11 D CA -0.191 53.810 54.000 0.002 0.000 0.799 11 D CB 0.192 40.969 40.800 -0.037 0.000 1.332 11 D HN -0.129 nan 8.370 nan 0.000 0.441 12 E N -0.650 119.538 120.200 -0.020 0.000 2.110 12 E HA -0.105 4.246 4.350 0.001 0.000 0.193 12 E C 1.781 178.335 176.600 -0.076 0.000 0.988 12 E CA 2.150 58.522 56.400 -0.048 0.000 0.804 12 E CB -0.897 28.780 29.700 -0.039 0.000 0.745 12 E HN 0.673 nan 8.360 nan 0.000 0.458 13 T N -1.013 113.506 114.554 -0.059 0.000 3.155 13 T HA -0.096 4.255 4.350 0.001 0.000 0.264 13 T C 0.643 175.298 174.700 -0.074 0.000 1.160 13 T CA 0.117 62.179 62.100 -0.062 0.000 1.075 13 T CB -0.136 68.703 68.868 -0.049 0.000 0.921 13 T HN -0.102 nan 8.240 nan 0.000 0.533 14 Q N 2.161 121.910 119.800 -0.084 0.000 2.314 14 Q HA 0.247 4.588 4.340 0.001 0.000 0.258 14 Q C -0.228 175.668 176.000 -0.174 0.000 0.954 14 Q CA 0.151 55.905 55.803 -0.081 0.000 0.890 14 Q CB 1.003 29.753 28.738 0.020 0.000 1.210 14 Q HN 0.232 nan 8.270 nan 0.000 0.410 15 T N 4.010 118.492 114.554 -0.121 0.000 2.752 15 T HA 0.154 4.504 4.350 0.001 0.000 0.295 15 T C 0.380 174.968 174.700 -0.187 0.000 0.923 15 T CA -0.403 61.617 62.100 -0.133 0.000 1.112 15 T CB 0.153 68.984 68.868 -0.063 0.000 0.884 15 T HN 0.186 nan 8.240 nan 0.000 0.525 16 R N 2.618 122.930 120.500 -0.314 0.000 2.679 16 R HA 0.242 4.583 4.340 0.001 0.000 0.268 16 R C 0.307 176.581 176.300 -0.043 0.000 1.044 16 R CA -0.410 55.463 56.100 -0.379 0.000 1.105 16 R CB -0.099 29.978 30.300 -0.372 0.000 0.989 16 R HN 0.602 nan 8.270 nan 0.000 0.447 17 I N 2.349 123.004 120.570 0.142 0.000 2.598 17 I HA -0.029 4.142 4.170 0.001 0.000 0.284 17 I C 0.741 176.904 176.117 0.076 0.000 1.140 17 I CA 0.229 61.605 61.300 0.128 0.000 1.420 17 I CB 0.507 38.609 38.000 0.170 0.000 1.387 17 I HN 0.694 nan 8.210 nan 0.000 0.553 18 S N 6.101 121.828 115.700 0.045 0.000 2.661 18 S HA 0.262 4.732 4.470 0.001 0.000 0.265 18 S C -0.061 174.554 174.600 0.025 0.000 1.225 18 S CA -0.950 57.264 58.200 0.023 0.000 0.986 18 S CB 0.956 64.163 63.200 0.012 0.000 1.008 18 S HN 0.580 nan 8.310 nan 0.000 0.565 19 K N 0.493 120.901 120.400 0.014 0.000 2.448 19 K HA 0.158 4.479 4.320 0.001 0.000 0.278 19 K C -0.493 176.111 176.600 0.007 0.000 1.009 19 K CA -0.390 55.902 56.287 0.009 0.000 0.995 19 K CB -0.161 32.342 32.500 0.004 0.000 0.917 19 K HN 0.591 nan 8.250 nan 0.000 0.481 20 I N 0.741 121.311 120.570 0.000 0.000 2.498 20 I HA 0.262 4.432 4.170 0.001 0.000 0.301 20 I C -0.200 175.914 176.117 -0.006 0.000 0.984 20 I CA -0.457 60.840 61.300 -0.006 0.000 1.204 20 I CB 1.250 39.235 38.000 -0.025 0.000 1.362 20 I HN 0.378 nan 8.210 nan 0.000 0.471 21 E N 4.698 124.898 120.200 -0.001 0.000 2.328 21 E HA 0.048 4.398 4.350 0.001 0.000 0.265 21 E C -0.507 176.089 176.600 -0.006 0.000 1.057 21 E CA -0.183 56.217 56.400 0.001 0.000 0.916 21 E CB 0.417 30.124 29.700 0.011 0.000 0.993 21 E HN 0.509 nan 8.360 nan 0.000 0.446 22 Q N 1.200 120.995 119.800 -0.009 0.000 2.339 22 Q HA 0.024 4.364 4.340 0.001 0.000 0.308 22 Q C 1.109 177.101 176.000 -0.013 0.000 1.097 22 Q CA 1.093 56.886 55.803 -0.018 0.000 1.007 22 Q CB 0.396 29.126 28.738 -0.014 0.000 1.051 22 Q HN 0.938 nan 8.270 nan 0.000 0.381 23 G N 3.235 112.016 108.800 -0.032 0.000 2.284 23 G HA2 -0.191 3.770 3.960 0.001 0.000 0.216 23 G HA3 -0.191 3.770 3.960 0.001 0.000 0.216 23 G C -0.147 174.754 174.900 0.001 0.000 1.009 23 G CA -0.152 44.934 45.100 -0.022 0.000 0.625 23 G HN 0.576 nan 8.290 nan 0.000 0.501 24 D N 0.589 121.003 120.400 0.024 0.000 2.399 24 D HA 0.363 5.003 4.640 0.001 0.000 0.241 24 D C 0.724 177.074 176.300 0.084 0.000 1.133 24 D CA -0.072 53.987 54.000 0.098 0.000 0.890 24 D CB 0.340 41.187 40.800 0.078 0.000 1.201 24 D HN 0.261 nan 8.370 nan 0.000 0.432 25 W N 0.936 122.188 121.300 -0.079 0.000 2.123 25 W HA 0.233 4.894 4.660 0.001 0.000 0.351 25 W C 0.576 177.011 176.519 -0.141 0.000 1.292 25 W CA -0.136 57.133 57.345 -0.127 0.000 1.263 25 W CB 0.032 29.469 29.460 -0.037 0.000 1.165 25 W HN 0.111 nan 8.180 nan 0.000 0.590 26 I N 2.693 123.241 120.570 -0.036 0.000 2.406 26 I HA 0.101 4.272 4.170 0.001 0.000 0.290 26 I C -0.459 175.756 176.117 0.163 0.000 0.999 26 I CA -1.028 60.244 61.300 -0.047 0.000 1.124 26 I CB 1.222 39.031 38.000 -0.319 0.000 1.289 26 I HN 0.119 nan 8.210 nan 0.000 0.441 27 D N 6.871 127.373 120.400 0.171 0.000 2.345 27 D HA 0.441 5.081 4.640 0.001 0.000 0.247 27 D C -0.346 176.082 176.300 0.212 0.000 1.108 27 D CA 0.190 54.307 54.000 0.195 0.000 0.894 27 D CB 1.220 42.098 40.800 0.131 0.000 1.203 27 D HN 0.243 nan 8.370 nan 0.000 0.430 28 L N 1.944 123.295 121.223 0.213 0.000 2.342 28 L HA 0.518 4.858 4.340 0.001 0.000 0.271 28 L C 0.508 177.415 176.870 0.063 0.000 1.008 28 L CA -0.870 54.069 54.840 0.165 0.000 0.818 28 L CB 1.714 43.909 42.059 0.226 0.000 1.296 28 L HN 0.071 nan 8.230 nan 0.000 0.427 29 R N 1.260 121.777 120.500 0.028 0.000 2.589 29 R HA 0.626 4.967 4.340 0.001 0.000 0.293 29 R C -0.362 175.904 176.300 -0.057 0.000 0.963 29 R CA -0.803 55.277 56.100 -0.033 0.000 0.905 29 R CB 1.906 32.199 30.300 -0.013 0.000 1.144 29 R HN 0.724 nan 8.270 nan 0.000 0.459 30 A N 1.645 124.395 122.820 -0.118 0.000 2.546 30 A HA 0.201 4.522 4.320 0.001 0.000 0.243 30 A C 1.057 178.598 177.584 -0.073 0.000 1.063 30 A CA 0.531 52.505 52.037 -0.105 0.000 0.757 30 A CB 0.236 19.144 19.000 -0.153 0.000 0.991 30 A HN 0.954 nan 8.150 nan 0.000 0.503 31 A N 2.100 124.881 122.820 -0.066 0.000 2.123 31 A HA 0.321 4.641 4.320 0.001 0.000 0.214 31 A C 0.736 178.283 177.584 -0.063 0.000 1.152 31 A CA 1.144 53.139 52.037 -0.071 0.000 0.728 31 A CB -0.213 18.719 19.000 -0.114 0.000 0.814 31 A HN 0.992 nan 8.150 nan 0.000 0.464 32 E N -0.922 119.247 120.200 -0.052 0.000 2.423 32 E HA 0.315 4.665 4.350 0.001 0.000 0.280 32 E C -2.028 174.551 176.600 -0.035 0.000 1.030 32 E CA -1.061 55.315 56.400 -0.040 0.000 0.812 32 E CB 0.228 29.908 29.700 -0.033 0.000 1.313 32 E HN -0.068 nan 8.360 nan 0.000 0.456 33 D N 0.653 121.037 120.400 -0.027 0.000 2.493 33 D HA 0.266 4.907 4.640 0.001 0.000 0.240 33 D C -0.670 175.623 176.300 -0.013 0.000 1.142 33 D CA 0.331 54.319 54.000 -0.020 0.000 0.872 33 D CB 1.204 41.997 40.800 -0.013 0.000 1.173 33 D HN 0.258 nan 8.370 nan 0.000 0.467 34 V N 2.650 122.559 119.914 -0.010 0.000 2.569 34 V HA 0.281 4.402 4.120 0.001 0.000 0.301 34 V C 0.129 176.226 176.094 0.006 0.000 1.044 34 V CA -0.781 61.519 62.300 0.000 0.000 0.874 34 V CB 2.228 34.056 31.823 0.008 0.000 1.002 34 V HN 0.456 nan 8.190 nan 0.000 0.424 35 T N 6.473 121.030 114.554 0.005 0.000 2.767 35 T HA 0.709 5.060 4.350 0.001 0.000 0.288 35 T C -0.279 174.425 174.700 0.005 0.000 0.963 35 T CA -0.042 62.063 62.100 0.007 0.000 1.019 35 T CB 0.559 69.429 68.868 0.003 0.000 0.923 35 T HN 0.450 nan 8.240 nan 0.000 0.468 36 I N 3.073 123.650 120.570 0.011 0.000 2.468 36 I HA 0.359 4.529 4.170 0.001 0.000 0.285 36 I C 0.122 176.237 176.117 -0.004 0.000 1.039 36 I CA -1.005 60.297 61.300 0.003 0.000 1.074 36 I CB 1.881 39.893 38.000 0.019 0.000 1.228 36 I HN 0.317 nan 8.210 nan 0.000 0.436 37 K N 4.568 124.957 120.400 -0.017 0.000 2.237 37 K HA 0.203 4.523 4.320 0.001 0.000 0.270 37 K C 0.114 176.687 176.600 -0.044 0.000 1.015 37 K CA -0.621 55.655 56.287 -0.019 0.000 0.949 37 K CB 0.990 33.481 32.500 -0.016 0.000 0.976 37 K HN 0.454 nan 8.250 nan 0.000 0.472 38 K N 2.346 122.732 120.400 -0.023 0.000 2.530 38 K HA -0.215 4.105 4.320 0.001 0.000 0.280 38 K C -0.537 176.014 176.600 -0.082 0.000 1.004 38 K CA 0.843 57.114 56.287 -0.027 0.000 1.071 38 K CB 0.129 32.640 32.500 0.019 0.000 0.876 38 K HN 0.619 nan 8.250 nan 0.000 0.487 39 D N 1.299 121.579 120.400 -0.200 0.000 3.076 39 D HA -0.156 4.485 4.640 0.001 0.000 0.218 39 D C -0.822 175.250 176.300 -0.380 0.000 1.156 39 D CA 1.213 55.026 54.000 -0.312 0.000 0.921 39 D CB -0.568 40.246 40.800 0.024 0.000 1.113 39 D HN 0.592 nan 8.370 nan 0.000 0.418 40 E N -0.792 119.196 120.200 -0.354 0.000 2.212 40 E HA 0.612 4.963 4.350 0.001 0.000 0.270 40 E C -0.638 175.875 176.600 -0.145 0.000 0.956 40 E CA -0.740 55.566 56.400 -0.157 0.000 0.825 40 E CB 1.135 30.798 29.700 -0.063 0.000 1.167 40 E HN 0.047 nan 8.360 nan 0.000 0.400 41 F N 2.201 122.081 119.950 -0.116 0.000 2.444 41 F HA 0.558 5.086 4.527 0.001 0.000 0.342 41 F C -0.975 174.834 175.800 0.015 0.000 1.121 41 F CA -0.637 57.362 58.000 -0.002 0.000 0.997 41 F CB 0.738 39.794 39.000 0.093 0.000 1.130 41 F HN 0.186 nan 8.300 nan 0.000 0.454 42 K N 6.757 126.913 120.400 -0.407 0.000 2.498 42 K HA 0.439 4.760 4.320 0.001 0.000 0.254 42 K C -1.482 174.873 176.600 -0.408 0.000 0.933 42 K CA -0.905 55.100 56.287 -0.470 0.000 0.806 42 K CB 2.668 35.073 32.500 -0.158 0.000 1.301 42 K HN 0.612 nan 8.250 nan 0.000 0.432 43 L N 3.148 124.141 121.223 -0.382 0.000 2.315 43 L HA 0.236 4.576 4.340 0.001 0.000 0.283 43 L C -0.152 176.811 176.870 0.155 0.000 1.089 43 L CA -0.808 53.968 54.840 -0.105 0.000 0.833 43 L CB 0.827 42.749 42.059 -0.228 0.000 1.170 43 L HN 0.239 nan 8.230 nan 0.000 0.442 44 V N 6.244 126.322 119.914 0.273 0.000 2.408 44 V HA 0.194 4.315 4.120 0.001 0.000 0.267 44 V C -1.813 174.460 176.094 0.298 0.000 1.047 44 V CA -1.611 60.842 62.300 0.255 0.000 0.937 44 V CB 0.876 32.836 31.823 0.229 0.000 0.999 44 V HN 0.596 nan 8.190 nan 0.000 0.472 45 P HA 0.173 nan 4.420 nan 0.000 0.271 45 P C 0.276 177.502 177.300 -0.123 0.000 1.216 45 P CA 0.033 63.049 63.100 -0.140 0.000 0.776 45 P CB 1.079 32.688 31.700 -0.152 0.000 0.881 46 L N 1.367 122.484 121.223 -0.177 0.000 2.664 46 L HA 0.273 4.614 4.340 0.001 0.000 0.233 46 L C 1.716 178.539 176.870 -0.079 0.000 1.113 46 L CA 0.595 55.402 54.840 -0.055 0.000 0.896 46 L CB -0.428 41.672 42.059 0.069 0.000 1.163 46 L HN 0.686 nan 8.230 nan 0.000 0.497 47 G N 1.209 109.921 108.800 -0.145 0.000 2.162 47 G HA2 -0.252 3.709 3.960 0.001 0.000 0.260 47 G HA3 -0.252 3.709 3.960 0.001 0.000 0.260 47 G C 0.197 175.112 174.900 0.026 0.000 0.976 47 G CA 0.298 45.330 45.100 -0.115 0.000 0.655 47 G HN 0.289 nan 8.290 nan 0.000 0.533 48 V N -3.106 116.812 119.914 0.007 0.000 2.823 48 V HA 1.008 5.128 4.120 0.001 0.000 0.312 48 V C -0.012 175.894 176.094 -0.312 0.000 1.072 48 V CA -0.417 61.740 62.300 -0.239 0.000 0.937 48 V CB 1.895 33.370 31.823 -0.580 0.000 1.013 48 V HN 1.844 nan 8.190 nan 0.000 0.430 49 A N 5.272 127.775 122.820 -0.530 0.000 2.401 49 A HA 1.004 5.325 4.320 0.001 0.000 0.310 49 A C -0.680 176.580 177.584 -0.540 0.000 1.075 49 A CA -0.846 50.811 52.037 -0.634 0.000 0.746 49 A CB 1.963 20.392 19.000 -0.953 0.000 1.277 49 A HN 1.019 nan 8.150 nan 0.000 0.425 50 M N 0.942 120.349 119.600 -0.321 0.000 2.484 50 M HA 0.377 4.857 4.480 0.001 0.000 0.289 50 M C -0.800 175.464 176.300 -0.060 0.000 1.206 50 M CA -0.270 54.894 55.300 -0.227 0.000 0.892 50 M CB 2.615 35.058 32.600 -0.261 0.000 1.712 50 M HN 0.842 nan 8.290 nan 0.000 0.462 51 E N 3.241 123.400 120.200 -0.069 0.000 2.073 51 E HA 0.492 4.843 4.350 0.001 0.000 0.269 51 E C -1.421 175.187 176.600 0.013 0.000 0.917 51 E CA -0.382 56.007 56.400 -0.018 0.000 0.757 51 E CB 0.918 30.593 29.700 -0.043 0.000 1.111 51 E HN 0.592 nan 8.360 nan 0.000 0.410 52 L N 5.031 126.295 121.223 0.069 0.000 2.453 52 L HA 0.337 4.677 4.340 0.001 0.000 0.261 52 L C -1.875 175.023 176.870 0.047 0.000 1.179 52 L CA -2.077 52.811 54.840 0.081 0.000 0.813 52 L CB 0.109 42.260 42.059 0.153 0.000 1.110 52 L HN 0.490 nan 8.230 nan 0.000 0.466 53 P HA 0.015 nan 4.420 nan 0.000 0.267 53 P C -0.692 176.683 177.300 0.125 0.000 1.200 53 P CA -0.157 62.929 63.100 -0.024 0.000 0.772 53 P CB 0.368 31.908 31.700 -0.266 0.000 0.855 54 E N 1.067 121.336 120.200 0.115 0.000 2.452 54 E HA 0.167 4.517 4.350 0.001 0.000 0.261 54 E C 1.202 177.939 176.600 0.228 0.000 0.987 54 E CA 1.106 57.588 56.400 0.135 0.000 0.926 54 E CB -0.232 29.520 29.700 0.086 0.000 0.934 54 E HN 0.788 nan 8.360 nan 0.000 0.452 55 G N 2.548 111.438 108.800 0.150 0.000 2.179 55 G HA2 -0.293 3.668 3.960 0.001 0.000 0.260 55 G HA3 -0.293 3.668 3.960 0.001 0.000 0.260 55 G C -0.513 174.366 174.900 -0.035 0.000 0.977 55 G CA 0.150 45.288 45.100 0.064 0.000 0.641 55 G HN 0.463 nan 8.290 nan 0.000 0.533 56 Y N 0.790 121.097 120.300 0.011 0.000 2.587 56 Y HA 0.637 5.187 4.550 0.001 0.000 0.337 56 Y C 0.514 176.425 175.900 0.017 0.000 1.065 56 Y CA -0.630 57.474 58.100 0.005 0.000 1.126 56 Y CB 1.408 39.871 38.460 0.004 0.000 1.279 56 Y HN 0.418 nan 8.280 nan 0.000 0.489 57 E N 0.706 120.998 120.200 0.153 0.000 2.392 57 E HA 0.895 5.246 4.350 0.001 0.000 0.269 57 E C -1.689 174.971 176.600 0.100 0.000 0.924 57 E CA -1.515 54.952 56.400 0.111 0.000 0.784 57 E CB 2.326 32.083 29.700 0.094 0.000 1.292 57 E HN 0.586 nan 8.360 nan 0.000 0.447 58 A N 1.325 124.207 122.820 0.104 0.000 2.340 58 A HA 0.527 4.847 4.320 0.001 0.000 0.331 58 A C -1.206 176.505 177.584 0.212 0.000 1.140 58 A CA -0.607 51.514 52.037 0.140 0.000 0.801 58 A CB 0.589 19.713 19.000 0.206 0.000 1.234 58 A HN 0.698 nan 8.150 nan 0.000 0.469 59 H N 0.001 119.124 119.070 0.089 0.000 2.489 59 H HA 0.547 5.104 4.556 0.001 0.000 0.343 59 H C -1.215 174.287 175.328 0.290 0.000 1.086 59 H CA -0.962 55.162 56.048 0.128 0.000 1.198 59 H CB 2.025 31.884 29.762 0.162 0.000 1.490 59 H HN 0.372 nan 8.280 nan 0.000 0.504 60 V N 4.748 124.902 119.914 0.400 0.000 2.409 60 V HA 0.328 4.449 4.120 0.001 0.000 0.291 60 V C -0.111 176.230 176.094 0.411 0.000 1.020 60 V CA -0.677 61.893 62.300 0.450 0.000 0.848 60 V CB 1.368 33.377 31.823 0.311 0.000 0.990 60 V HN 0.586 nan 8.190 nan 0.000 0.430 61 V N 3.507 123.707 119.914 0.476 0.000 3.160 61 V HA 0.813 4.934 4.120 0.001 0.000 0.310 61 V C -2.961 173.352 176.094 0.364 0.000 1.181 61 V CA -2.821 59.686 62.300 0.346 0.000 1.047 61 V CB 2.337 34.292 31.823 0.220 0.000 1.068 61 V HN 0.597 nan 8.190 nan 0.000 0.441 62 P HA 0.419 nan 4.420 nan 0.000 0.274 62 P C -0.708 176.688 177.300 0.161 0.000 1.256 62 P CA -0.392 62.890 63.100 0.303 0.000 0.795 62 P CB 0.407 32.312 31.700 0.342 0.000 1.038 63 R N 0.034 120.615 120.500 0.134 0.000 2.615 63 R HA 0.135 4.476 4.340 0.001 0.000 0.270 63 R C 1.793 178.138 176.300 0.076 0.000 1.081 63 R CA 0.119 56.269 56.100 0.083 0.000 1.154 63 R CB 0.039 30.399 30.300 0.099 0.000 1.063 63 R HN 0.549 nan 8.270 nan 0.000 0.519 64 S N -0.001 115.719 115.700 0.032 0.000 2.402 64 S HA -0.209 4.261 4.470 0.001 0.000 0.233 64 S C 1.577 176.212 174.600 0.059 0.000 1.030 64 S CA 1.684 59.905 58.200 0.036 0.000 1.003 64 S CB -0.285 62.919 63.200 0.007 0.000 0.813 64 S HN 0.702 nan 8.310 nan 0.000 0.477 65 S N -0.415 115.312 115.700 0.045 0.000 2.605 65 S HA 0.191 4.661 4.470 0.001 0.000 0.217 65 S C 1.301 175.894 174.600 -0.011 0.000 0.958 65 S CA 0.258 58.461 58.200 0.006 0.000 0.919 65 S CB -0.479 62.700 63.200 -0.036 0.000 0.780 65 S HN 0.468 nan 8.310 nan 0.000 0.507 66 T N 1.244 115.862 114.554 0.108 0.000 2.821 66 T HA -0.043 4.308 4.350 0.001 0.000 0.267 66 T C 1.211 176.000 174.700 0.149 0.000 1.046 66 T CA 1.415 63.641 62.100 0.211 0.000 1.139 66 T CB -0.464 68.560 68.868 0.260 0.000 0.871 66 T HN 0.658 nan 8.240 nan 0.000 0.454 67 Y N 2.034 122.386 120.300 0.088 0.000 2.133 67 Y HA -0.080 4.470 4.550 0.001 0.000 0.287 67 Y C 2.555 178.453 175.900 -0.003 0.000 1.134 67 Y CA 1.665 59.811 58.100 0.075 0.000 1.133 67 Y CB -0.126 38.379 38.460 0.076 0.000 0.987 67 Y HN -0.060 nan 8.280 nan 0.000 0.502 68 K N 0.379 120.660 120.400 -0.199 0.000 2.032 68 K HA -0.257 4.064 4.320 0.001 0.000 0.209 68 K C 1.601 177.960 176.600 -0.402 0.000 1.048 68 K CA 2.288 58.408 56.287 -0.278 0.000 0.927 68 K CB -0.412 32.025 32.500 -0.105 0.000 0.712 68 K HN 0.542 nan 8.250 nan 0.000 0.441 69 N N -1.376 117.016 118.700 -0.514 0.000 2.250 69 N HA -0.053 4.687 4.740 0.001 0.000 0.181 69 N C 0.797 175.764 175.510 -0.906 0.000 1.017 69 N CA 1.032 53.558 53.050 -0.873 0.000 0.866 69 N CB 0.136 37.728 38.487 -1.492 0.000 0.985 69 N HN 0.111 nan 8.380 nan 0.000 0.429 70 F N -1.692 118.179 119.950 -0.132 0.000 2.798 70 F HA 0.409 4.936 4.527 0.001 0.000 0.328 70 F C 1.392 177.134 175.800 -0.097 0.000 1.098 70 F CA -0.224 57.718 58.000 -0.097 0.000 1.172 70 F CB 0.510 39.468 39.000 -0.070 0.000 1.072 70 F HN -0.074 nan 8.300 nan 0.000 0.555 71 G N 1.541 110.266 108.800 -0.125 0.000 2.143 71 G HA2 -0.154 3.807 3.960 0.001 0.000 0.248 71 G HA3 -0.154 3.807 3.960 0.001 0.000 0.248 71 G C -0.082 174.930 174.900 0.187 0.000 0.991 71 G CA 0.290 45.281 45.100 -0.182 0.000 0.689 71 G HN 0.655 nan 8.290 nan 0.000 0.522 72 V N -1.857 118.249 119.914 0.320 0.000 2.962 72 V HA 0.915 5.036 4.120 0.001 0.000 0.313 72 V C 0.401 176.791 176.094 0.494 0.000 1.099 72 V CA -1.113 61.441 62.300 0.423 0.000 0.971 72 V CB 2.152 34.231 31.823 0.426 0.000 1.028 72 V HN 0.954 nan 8.190 nan 0.000 0.430 73 I N -0.362 120.474 120.570 0.442 0.000 3.023 73 I HA 0.655 4.825 4.170 0.001 0.000 0.312 73 I C -0.386 175.899 176.117 0.281 0.000 1.056 73 I CA -0.910 60.599 61.300 0.348 0.000 1.033 73 I CB 2.066 40.188 38.000 0.204 0.000 1.233 73 I HN 0.819 nan 8.210 nan 0.000 0.462 74 Q N 1.469 121.346 119.800 0.128 0.000 2.331 74 Q HA 0.231 4.571 4.340 0.001 0.000 0.257 74 Q C 0.677 176.617 176.000 -0.100 0.000 0.957 74 Q CA -0.278 55.421 55.803 -0.173 0.000 0.923 74 Q CB 1.504 30.101 28.738 -0.235 0.000 1.212 74 Q HN 0.925 nan 8.270 nan 0.000 0.443 75 T N 0.586 115.084 114.554 -0.092 0.000 2.867 75 T HA -0.141 4.209 4.350 0.001 0.000 0.268 75 T C 1.065 175.684 174.700 -0.135 0.000 1.057 75 T CA 1.388 63.418 62.100 -0.117 0.000 1.136 75 T CB -0.132 68.617 68.868 -0.198 0.000 0.874 75 T HN 0.703 nan 8.240 nan 0.000 0.466 76 N N 0.955 119.585 118.700 -0.117 0.000 2.370 76 N HA 0.138 4.879 4.740 0.001 0.000 0.198 76 N C 0.821 176.281 175.510 -0.083 0.000 1.156 76 N CA 0.586 53.575 53.050 -0.102 0.000 0.839 76 N CB -0.079 38.354 38.487 -0.091 0.000 0.989 76 N HN 0.435 nan 8.380 nan 0.000 0.468 77 S N -0.714 114.942 115.700 -0.072 0.000 1.832 77 S HA -0.316 4.154 4.470 0.001 0.000 0.231 77 S C 0.128 174.725 174.600 -0.004 0.000 0.901 77 S CA 1.768 59.947 58.200 -0.034 0.000 1.687 77 S CB -1.046 62.132 63.200 -0.037 0.000 1.858 77 S HN 0.728 nan 8.310 nan 0.000 0.523 78 M N 1.245 120.833 119.600 -0.020 0.000 2.267 78 M HA 0.581 5.062 4.480 0.001 0.000 0.289 78 M C -0.239 176.041 176.300 -0.034 0.000 1.043 78 M CA -0.153 55.153 55.300 0.010 0.000 0.928 78 M CB 1.872 34.467 32.600 -0.009 0.000 1.613 78 M HN 0.404 nan 8.290 nan 0.000 0.450 79 G N 3.262 112.060 108.800 -0.003 0.000 2.415 79 G HA2 0.552 4.512 3.960 0.001 0.000 0.269 79 G HA3 0.552 4.512 3.960 0.001 0.000 0.269 79 G C -1.157 173.697 174.900 -0.077 0.000 1.209 79 G CA -0.442 44.619 45.100 -0.065 0.000 0.835 79 G HN 0.587 nan 8.290 nan 0.000 0.534 80 V N 3.880 123.716 119.914 -0.130 0.000 2.409 80 V HA 0.357 4.477 4.120 0.001 0.000 0.291 80 V C -0.437 175.542 176.094 -0.191 0.000 1.020 80 V CA -0.812 61.431 62.300 -0.094 0.000 0.848 80 V CB 1.474 33.245 31.823 -0.087 0.000 0.990 80 V HN 0.534 nan 8.190 nan 0.000 0.430 81 I N 3.324 123.763 120.570 -0.219 0.000 2.355 81 I HA 0.424 4.594 4.170 0.001 0.000 0.288 81 I C -0.081 175.973 176.117 -0.104 0.000 0.999 81 I CA -0.367 60.727 61.300 -0.344 0.000 1.163 81 I CB 1.445 39.014 38.000 -0.719 0.000 1.316 81 I HN 0.598 nan 8.210 nan 0.000 0.454 82 D N 3.889 124.258 120.400 -0.051 0.000 2.354 82 D HA 0.115 4.755 4.640 0.001 0.000 0.247 82 D C 1.443 177.800 176.300 0.094 0.000 1.138 82 D CA -0.207 53.812 54.000 0.033 0.000 0.958 82 D CB 1.345 42.160 40.800 0.025 0.000 1.144 82 D HN 0.651 nan 8.370 nan 0.000 0.458 83 E N 0.016 120.272 120.200 0.094 0.000 2.160 83 E HA -0.242 4.108 4.350 0.001 0.000 0.195 83 E C 1.375 178.030 176.600 0.092 0.000 0.991 83 E CA 1.428 57.890 56.400 0.103 0.000 0.810 83 E CB -0.269 29.489 29.700 0.096 0.000 0.742 83 E HN 0.345 nan 8.360 nan 0.000 0.466 84 S N -0.032 115.721 115.700 0.087 0.000 2.453 84 S HA -0.170 4.300 4.470 0.001 0.000 0.231 84 S C 0.964 175.635 174.600 0.120 0.000 1.005 84 S CA 0.126 58.375 58.200 0.082 0.000 0.949 84 S CB -0.515 62.727 63.200 0.070 0.000 0.774 84 S HN 0.408 nan 8.310 nan 0.000 0.510 85 Y N 4.275 124.578 120.300 0.004 0.000 2.603 85 Y HA 0.302 4.852 4.550 0.001 0.000 0.341 85 Y C 1.047 176.967 175.900 0.034 0.000 1.272 85 Y CA -0.944 57.161 58.100 0.008 0.000 1.891 85 Y CB -0.590 37.856 38.460 -0.023 0.000 1.910 85 Y HN 0.426 nan 8.280 nan 0.000 0.432 86 K N 0.918 121.262 120.400 -0.094 0.000 2.501 86 K HA 0.390 4.710 4.320 0.001 0.000 0.204 86 K C 0.672 177.163 176.600 -0.182 0.000 1.067 86 K CA -0.172 56.048 56.287 -0.111 0.000 1.060 86 K CB 0.306 32.784 32.500 -0.036 0.000 0.873 86 K HN 0.471 nan 8.250 nan 0.000 0.540 87 G N 0.932 109.582 108.800 -0.250 0.000 2.572 87 G HA2 -0.029 3.931 3.960 0.001 0.000 0.261 87 G HA3 -0.029 3.931 3.960 0.001 0.000 0.261 87 G C -0.228 174.502 174.900 -0.283 0.000 1.197 87 G CA -0.292 44.678 45.100 -0.217 0.000 0.870 87 G HN 0.142 nan 8.290 nan 0.000 0.548 88 D N -0.623 119.657 120.400 -0.201 0.000 2.309 88 D HA -0.087 4.553 4.640 0.001 0.000 0.212 88 D C 1.179 177.320 176.300 -0.264 0.000 0.968 88 D CA 0.908 54.784 54.000 -0.207 0.000 0.882 88 D CB 0.243 40.989 40.800 -0.091 0.000 0.918 88 D HN 0.257 nan 8.370 nan 0.000 0.503 89 N N 0.433 119.001 118.700 -0.219 0.000 2.338 89 N HA 0.041 4.782 4.740 0.001 0.000 0.251 89 N C -0.921 174.478 175.510 -0.185 0.000 1.199 89 N CA -0.070 52.923 53.050 -0.096 0.000 0.879 89 N CB 0.825 39.364 38.487 0.087 0.000 1.159 89 N HN 0.048 nan 8.380 nan 0.000 0.514 90 D N 0.632 120.709 120.400 -0.538 0.000 2.767 90 D HA 0.158 4.798 4.640 0.001 0.000 0.241 90 D C -0.111 175.920 176.300 -0.448 0.000 1.187 90 D CA -0.138 53.410 54.000 -0.753 0.000 0.999 90 D CB -0.403 39.531 40.800 -1.443 0.000 1.042 90 D HN 0.073 nan 8.370 nan 0.000 0.510 91 F N 0.163 120.188 119.950 0.125 0.000 2.382 91 F HA 0.296 4.824 4.527 0.001 0.000 0.331 91 F C 0.819 176.864 175.800 0.409 0.000 1.121 91 F CA -0.672 57.411 58.000 0.137 0.000 1.183 91 F CB 0.778 39.736 39.000 -0.071 0.000 1.207 91 F HN 0.046 nan 8.300 nan 0.000 0.555 92 W N 2.375 123.727 121.300 0.087 0.000 2.375 92 W HA 0.553 5.213 4.660 0.000 0.000 0.336 92 W C -0.906 175.496 176.519 -0.195 0.000 1.160 92 W CA -1.128 56.277 57.345 0.099 0.000 1.266 92 W CB 0.319 29.800 29.460 0.036 0.000 1.195 92 W HN 0.169 nan 8.180 nan 0.000 0.599 93 F N 0.956 121.112 119.950 0.344 0.000 2.613 93 F HA 0.430 4.958 4.527 0.001 0.000 0.314 93 F C -0.913 175.048 175.800 0.268 0.000 1.075 93 F CA -1.327 56.822 58.000 0.248 0.000 0.945 93 F CB 1.579 40.672 39.000 0.154 0.000 1.310 93 F HN 0.012 nan 8.300 nan 0.000 0.467 94 F N 5.149 125.271 119.950 0.286 0.000 2.375 94 F HA 0.545 5.072 4.527 0.000 0.000 0.361 94 F C -2.594 173.332 175.800 0.209 0.000 1.117 94 F CA -2.875 55.253 58.000 0.213 0.000 1.037 94 F CB 1.235 40.333 39.000 0.163 0.000 1.192 94 F HN 0.035 nan 8.300 nan 0.000 0.452 95 P HA 0.251 nan 4.420 nan 0.000 0.280 95 P C -1.268 176.003 177.300 -0.049 0.000 1.300 95 P CA -0.017 63.089 63.100 0.010 0.000 0.785 95 P CB 1.094 32.886 31.700 0.153 0.000 0.874 96 A N 4.518 127.457 122.820 0.199 0.000 2.304 96 A HA 0.512 4.832 4.320 0.001 0.000 0.323 96 A C -1.445 176.416 177.584 0.461 0.000 1.195 96 A CA -0.674 51.569 52.037 0.343 0.000 0.826 96 A CB 0.689 19.975 19.000 0.476 0.000 1.184 96 A HN 0.508 nan 8.150 nan 0.000 0.496 97 Y N 2.405 122.886 120.300 0.301 0.000 2.328 97 Y HA 0.539 5.090 4.550 0.001 0.000 0.337 97 Y C 0.295 176.331 175.900 0.227 0.000 0.966 97 Y CA -0.616 57.638 58.100 0.256 0.000 1.136 97 Y CB 1.303 39.852 38.460 0.147 0.000 1.170 97 Y HN 0.853 nan 8.280 nan 0.000 0.470 98 A N 7.021 129.801 122.820 -0.066 0.000 2.354 98 A HA 0.349 4.669 4.320 0.001 0.000 0.281 98 A C 0.080 177.704 177.584 0.067 0.000 1.174 98 A CA -0.382 51.679 52.037 0.041 0.000 0.828 98 A CB 0.073 19.068 19.000 -0.009 0.000 1.099 98 A HN 1.061 nan 8.150 nan 0.000 0.516 99 L N 2.040 123.427 121.223 0.273 0.000 2.567 99 L HA 0.174 4.515 4.340 0.001 0.000 0.225 99 L C 1.242 178.247 176.870 0.226 0.000 1.119 99 L CA 0.370 55.392 54.840 0.302 0.000 0.871 99 L CB -0.393 41.888 42.059 0.371 0.000 1.036 99 L HN 0.903 nan 8.230 nan 0.000 0.459 100 R N -2.323 118.278 120.500 0.167 0.000 2.781 100 R HA 0.373 4.714 4.340 0.001 0.000 0.269 100 R C -1.414 174.917 176.300 0.051 0.000 1.025 100 R CA -1.011 55.147 56.100 0.096 0.000 0.914 100 R CB 0.848 31.200 30.300 0.086 0.000 1.236 100 R HN -0.284 nan 8.270 nan 0.000 0.465 101 D N 0.994 121.413 120.400 0.032 0.000 2.455 101 D HA 0.201 4.841 4.640 0.001 0.000 0.241 101 D C -0.524 175.788 176.300 0.021 0.000 1.138 101 D CA 0.908 54.919 54.000 0.020 0.000 0.877 101 D CB 1.376 42.184 40.800 0.015 0.000 1.187 101 D HN 0.479 nan 8.370 nan 0.000 0.451 102 T N 1.302 115.871 114.554 0.026 0.000 2.923 102 T HA 0.261 4.612 4.350 0.001 0.000 0.311 102 T C -1.479 173.244 174.700 0.039 0.000 1.183 102 T CA -0.765 61.356 62.100 0.037 0.000 1.020 102 T CB 1.167 70.072 68.868 0.063 0.000 1.165 102 T HN 0.071 nan 8.240 nan 0.000 0.482 103 E N 3.939 124.167 120.200 0.046 0.000 2.256 103 E HA 0.347 4.697 4.350 0.001 0.000 0.243 103 E C -0.268 176.367 176.600 0.058 0.000 0.925 103 E CA -0.296 56.127 56.400 0.040 0.000 0.748 103 E CB 0.869 30.586 29.700 0.029 0.000 1.206 103 E HN 0.609 nan 8.360 nan 0.000 0.428 104 I N 2.627 123.220 120.570 0.039 0.000 2.529 104 I HA 0.055 4.226 4.170 0.001 0.000 0.284 104 I C 0.736 176.840 176.117 -0.022 0.000 1.082 104 I CA 0.101 61.400 61.300 -0.002 0.000 1.406 104 I CB 0.518 38.479 38.000 -0.064 0.000 1.405 104 I HN -0.076 nan 8.210 nan 0.000 0.548 105 K N 5.581 125.958 120.400 -0.039 0.000 2.259 105 K HA 0.333 4.653 4.320 0.001 0.000 0.249 105 K C -0.538 176.025 176.600 -0.063 0.000 0.942 105 K CA -1.111 55.158 56.287 -0.030 0.000 0.816 105 K CB 1.661 34.164 32.500 0.004 0.000 1.155 105 K HN 0.416 nan 8.250 nan 0.000 0.428 106 K N 0.272 120.644 120.400 -0.046 0.000 2.491 106 K HA -0.030 4.291 4.320 0.001 0.000 0.279 106 K C 0.755 177.326 176.600 -0.049 0.000 1.026 106 K CA 1.649 57.906 56.287 -0.051 0.000 1.070 106 K CB -0.161 32.315 32.500 -0.039 0.000 0.887 106 K HN 0.806 nan 8.250 nan 0.000 0.481 107 G N 3.185 111.950 108.800 -0.059 0.000 2.234 107 G HA2 -0.212 3.749 3.960 0.001 0.000 0.235 107 G HA3 -0.212 3.749 3.960 0.001 0.000 0.235 107 G C -0.448 174.414 174.900 -0.062 0.000 0.997 107 G CA 0.087 45.159 45.100 -0.046 0.000 0.623 107 G HN 0.727 nan 8.290 nan 0.000 0.514 108 D N 1.123 121.447 120.400 -0.127 0.000 2.450 108 D HA 0.311 4.951 4.640 0.001 0.000 0.247 108 D C 0.982 177.112 176.300 -0.282 0.000 1.162 108 D CA 0.171 54.032 54.000 -0.231 0.000 0.879 108 D CB 0.413 40.879 40.800 -0.558 0.000 1.163 108 D HN 0.332 nan 8.370 nan 0.000 0.472 109 R N 3.037 123.467 120.500 -0.118 0.000 2.325 109 R HA 0.201 4.541 4.340 0.001 0.000 0.323 109 R C 1.079 177.306 176.300 -0.122 0.000 1.177 109 R CA -0.141 55.928 56.100 -0.051 0.000 1.018 109 R CB 0.471 30.814 30.300 0.073 0.000 1.070 109 R HN 0.530 nan 8.270 nan 0.000 0.495 110 I N 1.847 122.229 120.570 -0.314 0.000 3.645 110 I HA 0.026 4.196 4.170 0.001 0.000 0.300 110 I C 0.154 176.081 176.117 -0.316 0.000 1.260 110 I CA 0.343 61.358 61.300 -0.475 0.000 1.365 110 I CB 0.493 38.025 38.000 -0.780 0.000 1.077 110 I HN 0.662 nan 8.210 nan 0.000 0.439 111 C N -0.704 118.540 119.300 -0.094 0.000 3.314 111 C HA 0.659 5.120 4.460 0.001 0.000 0.344 111 C C -1.232 173.904 174.990 0.244 0.000 1.461 111 C CA -0.720 58.363 59.018 0.108 0.000 1.249 111 C CB 1.143 29.022 27.740 0.232 0.000 1.632 111 C HN 0.466 nan 8.230 nan 0.000 0.452 112 Q N 0.851 120.876 119.800 0.374 0.000 2.456 112 Q HA 0.852 5.193 4.340 0.001 0.000 0.284 112 Q C -1.276 175.176 176.000 0.753 0.000 1.061 112 Q CA -0.525 55.569 55.803 0.485 0.000 0.799 112 Q CB 2.432 31.401 28.738 0.384 0.000 1.445 112 Q HN 1.411 nan 8.270 nan 0.000 0.411 113 F N -0.823 119.440 119.950 0.521 0.000 2.629 113 F HA 0.852 5.380 4.527 0.001 0.000 0.316 113 F C -1.304 174.405 175.800 -0.151 0.000 1.081 113 F CA -1.009 57.193 58.000 0.337 0.000 0.954 113 F CB 1.874 41.093 39.000 0.364 0.000 1.337 113 F HN 0.894 nan 8.300 nan 0.000 0.474 114 R N 2.573 122.644 120.500 -0.716 0.000 2.817 114 R HA 0.810 5.150 4.340 0.001 0.000 0.268 114 R C -1.484 174.623 176.300 -0.322 0.000 1.027 114 R CA -1.026 54.519 56.100 -0.925 0.000 0.928 114 R CB 2.086 31.445 30.300 -1.567 0.000 1.228 114 R HN 0.997 nan 8.270 nan 0.000 0.469 115 I N -1.159 119.277 120.570 -0.224 0.000 2.676 115 I HA 0.677 4.848 4.170 0.001 0.000 0.309 115 I C -0.624 175.449 176.117 -0.073 0.000 0.990 115 I CA -1.218 60.064 61.300 -0.030 0.000 1.168 115 I CB 1.959 40.016 38.000 0.095 0.000 1.343 115 I HN 0.771 nan 8.210 nan 0.000 0.482 116 M N 3.344 122.947 119.600 0.005 0.000 2.470 116 M HA 0.425 4.905 4.480 0.001 0.000 0.285 116 M C -1.171 175.038 176.300 -0.151 0.000 1.213 116 M CA -0.619 54.637 55.300 -0.073 0.000 0.901 116 M CB 2.213 34.615 32.600 -0.331 0.000 1.718 116 M HN 0.640 nan 8.290 nan 0.000 0.469 117 K N 3.145 123.282 120.400 -0.438 0.000 2.448 117 K HA 0.126 4.446 4.320 0.001 0.000 0.278 117 K C -0.589 175.810 176.600 -0.336 0.000 1.009 117 K CA 0.381 56.215 56.287 -0.756 0.000 0.995 117 K CB 0.609 32.766 32.500 -0.573 0.000 0.917 117 K HN 0.588 nan 8.250 nan 0.000 0.481 118 K N 2.897 123.128 120.400 -0.281 0.000 2.276 118 K HA 0.011 4.331 4.320 0.001 0.000 0.259 118 K C 0.563 177.105 176.600 -0.097 0.000 1.001 118 K CA -0.080 56.137 56.287 -0.117 0.000 0.927 118 K CB 0.396 32.850 32.500 -0.076 0.000 0.969 118 K HN 0.520 nan 8.250 nan 0.000 0.490 119 M N 0.485 120.058 119.600 -0.046 0.000 2.232 119 M HA 0.237 4.717 4.480 0.001 0.000 0.321 119 M C -2.103 174.172 176.300 -0.042 0.000 1.101 119 M CA -1.453 53.825 55.300 -0.037 0.000 1.181 119 M CB -0.503 32.088 32.600 -0.015 0.000 1.432 119 M HN 0.224 nan 8.290 nan 0.000 0.457 120 P HA 0.204 nan 4.420 nan 0.000 0.270 120 P C -0.832 176.455 177.300 -0.021 0.000 1.223 120 P CA -0.286 62.797 63.100 -0.030 0.000 0.785 120 P CB 0.139 31.825 31.700 -0.023 0.000 0.923 121 A N 1.569 124.378 122.820 -0.018 0.000 2.567 121 A HA 0.376 4.696 4.320 0.001 0.000 0.240 121 A C 0.407 177.985 177.584 -0.011 0.000 1.053 121 A CA 0.190 52.220 52.037 -0.013 0.000 0.755 121 A CB -0.786 18.207 19.000 -0.010 0.000 0.978 121 A HN 0.488 nan 8.150 nan 0.000 0.507 122 V N 0.237 120.145 119.914 -0.009 0.000 3.040 122 V HA 0.837 4.958 4.120 0.001 0.000 0.312 122 V C -0.526 175.564 176.094 -0.007 0.000 1.115 122 V CA -0.825 61.470 62.300 -0.008 0.000 0.998 122 V CB 1.919 33.737 31.823 -0.008 0.000 1.042 122 V HN 0.938 nan 8.190 nan 0.000 0.433 123 E N 1.924 122.120 120.200 -0.006 0.000 2.191 123 E HA 0.570 4.920 4.350 0.001 0.000 0.263 123 E C -1.851 174.745 176.600 -0.006 0.000 0.881 123 E CA -0.865 55.532 56.400 -0.006 0.000 0.757 123 E CB 1.837 31.534 29.700 -0.005 0.000 1.147 123 E HN 0.707 nan 8.360 nan 0.000 0.414 124 L N 4.347 125.566 121.223 -0.008 0.000 2.276 124 L HA 0.331 4.672 4.340 0.001 0.000 0.286 124 L C -0.644 176.221 176.870 -0.008 0.000 1.061 124 L CA -0.450 54.385 54.840 -0.008 0.000 0.807 124 L CB 1.530 43.583 42.059 -0.010 0.000 1.177 124 L HN 0.362 nan 8.230 nan 0.000 0.429 125 V N 3.068 122.977 119.914 -0.008 0.000 2.444 125 V HA 0.303 4.424 4.120 0.001 0.000 0.294 125 V C 0.140 176.228 176.094 -0.011 0.000 1.022 125 V CA -0.955 61.340 62.300 -0.008 0.000 0.850 125 V CB 1.602 33.422 31.823 -0.006 0.000 0.992 125 V HN 0.732 nan 8.190 nan 0.000 0.426 126 E N 3.651 123.843 120.200 -0.014 0.000 2.376 126 E HA 0.413 4.764 4.350 0.001 0.000 0.266 126 E C -0.555 176.032 176.600 -0.021 0.000 1.009 126 E CA -0.230 56.158 56.400 -0.020 0.000 0.902 126 E CB 1.296 30.982 29.700 -0.023 0.000 0.972 126 E HN 0.657 nan 8.360 nan 0.000 0.439 127 V N 1.089 120.987 119.914 -0.026 0.000 3.001 127 V HA 0.356 4.476 4.120 0.001 0.000 0.314 127 V C 0.390 176.445 176.094 -0.066 0.000 1.099 127 V CA -0.613 61.670 62.300 -0.028 0.000 0.989 127 V CB 1.886 33.705 31.823 -0.007 0.000 1.040 127 V HN 0.819 nan 8.190 nan 0.000 0.434 128 E N -0.073 120.072 120.200 -0.092 0.000 2.230 128 E HA 0.133 4.483 4.350 0.001 0.000 0.192 128 E C -0.208 176.122 176.600 -0.449 0.000 0.987 128 E CA 0.811 57.068 56.400 -0.238 0.000 0.841 128 E CB 0.123 29.691 29.700 -0.220 0.000 0.783 128 E HN 0.725 nan 8.360 nan 0.000 0.481 129 H N -0.764 118.303 119.070 -0.004 0.000 2.894 129 H HA 0.261 4.818 4.556 0.001 0.000 0.367 129 H C -0.818 174.508 175.328 -0.004 0.000 1.144 129 H CA -0.717 55.329 56.048 -0.004 0.000 1.180 129 H CB 1.424 31.184 29.762 -0.004 0.000 1.758 129 H HN -0.081 nan 8.280 nan 0.000 0.541 130 L N 0.000 121.306 121.223 0.138 0.000 2.949 130 L HA 0.000 4.340 4.340 0.001 0.000 0.249 130 L CA 0.000 54.886 54.840 0.077 0.000 0.813 130 L CB 0.000 42.086 42.059 0.046 0.000 0.961 130 L HN 0.000 nan 8.230 nan 0.000 0.502