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 2qbh_1_H DATA FIRST_RESID 1 DATA SEQUENCE SMQDPIADML TRIRNGQAAN KAAVTMPSSK LKVAIANVLK EEGFIEDFKV DATA SEQUENCE EGDTKPELEL TLKYFQGKAV VESIQRVSRP GLRIYKRKDE LPKVMAGLGI DATA SEQUENCE AVVSTSKGVM TDRAARQAGL GGEIICYVA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.594 174.600 -0.010 0.000 1.055 1 S CA 0.000 58.195 58.200 -0.008 0.000 1.107 1 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 2 M N 2.741 122.335 119.600 -0.009 0.000 3.183 2 M HA 0.172 4.652 4.480 0.000 0.000 0.266 2 M C 1.165 177.458 176.300 -0.012 0.000 1.649 2 M CA 0.575 55.868 55.300 -0.012 0.000 1.654 2 M CB -0.933 31.661 32.600 -0.010 0.000 1.479 2 M HN 0.685 nan 8.290 nan 0.000 0.499 3 Q N 0.248 120.039 119.800 -0.014 0.000 2.408 3 Q HA 0.083 4.423 4.340 0.000 0.000 0.205 3 Q C -0.158 175.831 176.000 -0.019 0.000 0.919 3 Q CA 0.335 56.130 55.803 -0.014 0.000 0.932 3 Q CB 0.642 29.372 28.738 -0.014 0.000 1.058 3 Q HN 0.548 nan 8.270 nan 0.000 0.517 4 D N 0.312 120.698 120.400 -0.023 0.000 2.336 4 D HA 0.113 4.754 4.640 0.000 0.000 0.248 4 D C -1.966 174.315 176.300 -0.031 0.000 1.326 4 D CA -1.912 52.070 54.000 -0.030 0.000 0.973 4 D CB 1.569 42.346 40.800 -0.038 0.000 1.255 4 D HN -0.155 nan 8.370 nan 0.000 0.558 5 P HA -0.095 nan 4.420 nan 0.000 0.216 5 P C 1.781 179.059 177.300 -0.037 0.000 1.153 5 P CA 0.228 63.311 63.100 -0.028 0.000 0.844 5 P CB 0.742 32.428 31.700 -0.023 0.000 0.787 6 I N 1.081 121.625 120.570 -0.044 0.000 2.151 6 I HA -0.229 3.941 4.170 0.000 0.000 0.243 6 I C 2.674 178.755 176.117 -0.060 0.000 1.080 6 I CA 1.482 62.749 61.300 -0.055 0.000 1.339 6 I CB -2.011 35.951 38.000 -0.064 0.000 1.039 6 I HN -0.055 nan 8.210 nan 0.000 0.409 7 A N 0.476 123.260 122.820 -0.059 0.000 1.903 7 A HA -0.314 4.007 4.320 0.000 0.000 0.219 7 A C 2.237 179.790 177.584 -0.052 0.000 1.191 7 A CA 2.301 54.301 52.037 -0.061 0.000 0.638 7 A CB -0.963 18.003 19.000 -0.056 0.000 0.823 7 A HN 0.528 nan 8.150 nan 0.000 0.451 8 D N -0.815 119.560 120.400 -0.042 0.000 2.116 8 D HA -0.225 4.416 4.640 0.000 0.000 0.193 8 D C 1.954 178.232 176.300 -0.036 0.000 0.998 8 D CA 1.914 55.894 54.000 -0.033 0.000 0.836 8 D CB -0.209 40.576 40.800 -0.026 0.000 0.951 8 D HN 0.511 nan 8.370 nan 0.000 0.449 9 M N 0.247 119.822 119.600 -0.042 0.000 2.065 9 M HA -0.219 4.261 4.480 0.000 0.000 0.259 9 M C 2.435 178.702 176.300 -0.055 0.000 1.071 9 M CA 1.462 56.734 55.300 -0.047 0.000 1.109 9 M CB -0.138 32.427 32.600 -0.059 0.000 1.313 9 M HN 0.035 nan 8.290 nan 0.000 0.408 10 L N -0.485 120.698 121.223 -0.067 0.000 1.990 10 L HA -0.233 4.107 4.340 0.000 0.000 0.213 10 L C 2.695 179.525 176.870 -0.066 0.000 1.072 10 L CA 2.080 56.873 54.840 -0.078 0.000 0.755 10 L CB -2.126 39.879 42.059 -0.090 0.000 0.889 10 L HN 0.492 nan 8.230 nan 0.000 0.432 11 T N -1.998 112.523 114.554 -0.055 0.000 2.652 11 T HA -0.264 4.086 4.350 0.000 0.000 0.267 11 T C 2.035 176.716 174.700 -0.032 0.000 1.039 11 T CA 1.320 63.394 62.100 -0.043 0.000 1.153 11 T CB -0.441 68.405 68.868 -0.037 0.000 0.863 11 T HN 0.201 nan 8.240 nan 0.000 0.428 12 R N 0.572 121.056 120.500 -0.027 0.000 2.096 12 R HA -0.029 4.311 4.340 0.000 0.000 0.240 12 R C 2.576 178.869 176.300 -0.012 0.000 1.139 12 R CA 1.896 57.987 56.100 -0.015 0.000 0.952 12 R CB -0.630 29.663 30.300 -0.012 0.000 0.854 12 R HN 0.522 nan 8.270 nan 0.000 0.436 13 I N 0.501 121.056 120.570 -0.025 0.000 2.099 13 I HA -0.367 3.803 4.170 0.000 0.000 0.239 13 I C 2.668 178.767 176.117 -0.031 0.000 1.066 13 I CA 1.831 63.114 61.300 -0.027 0.000 1.324 13 I CB -0.467 37.503 38.000 -0.049 0.000 1.037 13 I HN 0.272 nan 8.210 nan 0.000 0.401 14 R N 1.371 121.845 120.500 -0.043 0.000 2.081 14 R HA -0.168 4.172 4.340 0.000 0.000 0.235 14 R C 1.927 178.218 176.300 -0.015 0.000 1.131 14 R CA 1.936 58.012 56.100 -0.040 0.000 0.960 14 R CB -0.756 29.517 30.300 -0.045 0.000 0.856 14 R HN 0.337 nan 8.270 nan 0.000 0.436 15 N N 0.719 119.414 118.700 -0.009 0.000 2.149 15 N HA -0.122 4.618 4.740 0.000 0.000 0.188 15 N C 1.894 177.419 175.510 0.025 0.000 1.019 15 N CA 1.682 54.736 53.050 0.006 0.000 0.857 15 N CB -0.523 37.966 38.487 0.003 0.000 0.997 15 N HN 0.542 nan 8.380 nan 0.000 0.426 16 G N 1.489 110.306 108.800 0.029 0.000 2.414 16 G HA2 -0.221 3.740 3.960 0.000 0.000 0.215 16 G HA3 -0.221 3.740 3.960 0.000 0.000 0.215 16 G C 1.420 176.381 174.900 0.102 0.000 1.188 16 G CA 0.318 45.455 45.100 0.062 0.000 0.783 16 G HN 0.243 nan 8.290 nan 0.000 0.537 17 Q N 0.510 120.342 119.800 0.053 0.000 2.217 17 Q HA -0.177 4.163 4.340 0.000 0.000 0.209 17 Q C 2.914 178.986 176.000 0.119 0.000 0.988 17 Q CA 1.497 57.315 55.803 0.025 0.000 0.878 17 Q CB -0.456 28.209 28.738 -0.121 0.000 0.909 17 Q HN 0.489 nan 8.270 nan 0.000 0.424 18 A N 0.965 123.830 122.820 0.075 0.000 1.873 18 A HA 0.007 4.327 4.320 0.000 0.000 0.215 18 A C 2.150 179.788 177.584 0.090 0.000 1.186 18 A CA 1.579 53.660 52.037 0.072 0.000 0.616 18 A CB -0.432 18.592 19.000 0.040 0.000 0.823 18 A HN 0.350 nan 8.150 nan 0.000 0.442 19 A N -0.739 122.133 122.820 0.087 0.000 2.238 19 A HA 0.200 4.520 4.320 0.000 0.000 0.208 19 A C 0.628 178.264 177.584 0.087 0.000 1.177 19 A CA 0.520 52.599 52.037 0.071 0.000 0.804 19 A CB -0.502 18.529 19.000 0.052 0.000 0.823 19 A HN 0.580 nan 8.150 nan 0.000 0.482 20 N N -0.247 118.555 118.700 0.170 0.000 2.725 20 N HA -0.128 4.613 4.740 0.000 0.000 0.249 20 N C -0.710 174.844 175.510 0.074 0.000 1.103 20 N CA 0.934 54.078 53.050 0.156 0.000 0.707 20 N CB -1.171 37.302 38.487 -0.023 0.000 1.043 20 N HN 0.471 nan 8.380 nan 0.000 0.553 21 K N 0.805 121.295 120.400 0.151 0.000 2.412 21 K HA 0.262 4.582 4.320 0.000 0.000 0.281 21 K C 1.555 178.231 176.600 0.126 0.000 1.027 21 K CA 0.650 56.997 56.287 0.100 0.000 0.989 21 K CB 0.708 33.264 32.500 0.093 0.000 0.935 21 K HN 0.264 nan 8.250 nan 0.000 0.475 22 A N 3.610 126.464 122.820 0.057 0.000 1.870 22 A HA -0.215 4.105 4.320 0.000 0.000 0.219 22 A C 1.117 178.780 177.584 0.132 0.000 1.224 22 A CA 2.624 54.698 52.037 0.062 0.000 0.650 22 A CB -0.284 18.736 19.000 0.032 0.000 0.836 22 A HN 0.826 nan 8.150 nan 0.000 0.454 23 A N -3.468 119.414 122.820 0.104 0.000 3.886 23 A HA 0.748 5.069 4.320 0.000 0.000 0.217 23 A C -0.510 177.124 177.584 0.084 0.000 0.876 23 A CA 0.296 52.397 52.037 0.106 0.000 0.726 23 A CB 0.540 19.594 19.000 0.089 0.000 1.479 23 A HN 1.751 nan 8.150 nan 0.000 0.792 24 V N -0.651 119.305 119.914 0.070 0.000 3.174 24 V HA 0.596 4.716 4.120 0.000 0.000 0.280 24 V C -1.066 175.057 176.094 0.048 0.000 1.554 24 V CA 0.375 62.707 62.300 0.052 0.000 1.016 24 V CB 1.915 33.764 31.823 0.043 0.000 1.197 24 V HN 1.825 nan 8.190 nan 0.000 0.453 25 T N 3.429 118.005 114.554 0.037 0.000 2.864 25 T HA 0.965 5.315 4.350 0.000 0.000 0.289 25 T C -0.543 174.171 174.700 0.023 0.000 1.082 25 T CA -0.373 61.748 62.100 0.035 0.000 1.009 25 T CB 1.998 70.886 68.868 0.034 0.000 1.234 25 T HN 1.931 nan 8.240 nan 0.000 0.526 26 M N -2.079 117.534 119.600 0.021 0.000 3.098 26 M HA 0.377 4.858 4.480 0.000 0.000 0.257 26 M C -3.326 172.982 176.300 0.013 0.000 0.904 26 M CA -1.614 53.693 55.300 0.012 0.000 0.791 26 M CB 1.145 33.746 32.600 0.003 0.000 1.609 26 M HN 0.398 nan 8.290 nan 0.000 0.571 27 P HA 0.109 nan 4.420 nan 0.000 0.269 27 P C 0.023 177.327 177.300 0.007 0.000 1.263 27 P CA 0.446 63.551 63.100 0.009 0.000 0.813 27 P CB 0.417 32.120 31.700 0.005 0.000 0.868 28 S N 3.127 118.835 115.700 0.014 0.000 2.596 28 S HA 0.508 4.978 4.470 0.000 0.000 0.260 28 S C 0.201 174.806 174.600 0.008 0.000 1.336 28 S CA -0.136 58.072 58.200 0.013 0.000 0.993 28 S CB 0.144 63.364 63.200 0.034 0.000 0.923 28 S HN 0.665 nan 8.310 nan 0.000 0.567 29 S N -0.608 115.094 115.700 0.004 0.000 2.586 29 S HA 0.358 4.828 4.470 0.000 0.000 0.277 29 S C 0.231 174.831 174.600 0.000 0.000 1.131 29 S CA -0.722 57.480 58.200 0.003 0.000 0.848 29 S CB 1.130 64.328 63.200 -0.003 0.000 1.091 29 S HN 0.880 nan 8.310 nan 0.000 0.453 30 K N -0.129 120.274 120.400 0.006 0.000 2.007 30 K HA -0.262 4.058 4.320 0.000 0.000 0.231 30 K C 1.825 178.422 176.600 -0.006 0.000 1.044 30 K CA 2.375 58.666 56.287 0.007 0.000 0.996 30 K CB -0.566 31.939 32.500 0.008 0.000 0.738 30 K HN 0.573 nan 8.250 nan 0.000 0.447 31 L N 1.700 122.916 121.223 -0.012 0.000 2.013 31 L HA -0.219 4.121 4.340 0.000 0.000 0.212 31 L C 2.221 179.064 176.870 -0.044 0.000 1.073 31 L CA 1.878 56.703 54.840 -0.024 0.000 0.753 31 L CB -0.465 41.580 42.059 -0.022 0.000 0.890 31 L HN 0.228 nan 8.230 nan 0.000 0.432 32 K N -1.164 119.209 120.400 -0.045 0.000 2.044 32 K HA -0.194 4.126 4.320 0.000 0.000 0.210 32 K C 1.895 178.430 176.600 -0.108 0.000 1.049 32 K CA 1.978 58.225 56.287 -0.067 0.000 0.927 32 K CB -0.473 31.997 32.500 -0.049 0.000 0.713 32 K HN 0.291 nan 8.250 nan 0.000 0.443 33 V N 1.305 121.167 119.914 -0.087 0.000 2.233 33 V HA -0.303 3.817 4.120 0.000 0.000 0.247 33 V C 2.434 178.421 176.094 -0.178 0.000 1.050 33 V CA 2.094 64.316 62.300 -0.130 0.000 1.010 33 V CB -1.014 30.811 31.823 0.003 0.000 0.637 33 V HN 0.395 nan 8.190 nan 0.000 0.444 34 A N 0.357 123.130 122.820 -0.078 0.000 1.896 34 A HA -0.288 4.032 4.320 0.000 0.000 0.220 34 A C 2.177 179.704 177.584 -0.095 0.000 1.206 34 A CA 2.679 54.682 52.037 -0.056 0.000 0.647 34 A CB -0.818 18.168 19.000 -0.023 0.000 0.828 34 A HN 0.563 nan 8.150 nan 0.000 0.455 35 I N -0.388 120.119 120.570 -0.105 0.000 2.208 35 I HA -0.305 3.865 4.170 0.000 0.000 0.245 35 I C 2.945 178.965 176.117 -0.162 0.000 1.097 35 I CA 1.182 62.419 61.300 -0.105 0.000 1.363 35 I CB -0.505 37.437 38.000 -0.097 0.000 1.051 35 I HN 0.377 nan 8.210 nan 0.000 0.413 36 A N 0.674 123.325 122.820 -0.282 0.000 1.933 36 A HA -0.271 4.049 4.320 0.000 0.000 0.218 36 A C 2.177 179.444 177.584 -0.528 0.000 1.175 36 A CA 2.172 53.935 52.037 -0.457 0.000 0.628 36 A CB -1.075 17.488 19.000 -0.728 0.000 0.814 36 A HN 0.574 nan 8.150 nan 0.000 0.444 37 N N -0.051 118.365 118.700 -0.472 0.000 2.058 37 N HA -0.158 4.582 4.740 0.000 0.000 0.191 37 N C 1.716 177.240 175.510 0.022 0.000 1.037 37 N CA 1.852 54.838 53.050 -0.106 0.000 0.848 37 N CB -0.149 38.374 38.487 0.060 0.000 1.021 37 N HN 0.227 nan 8.380 nan 0.000 0.422 38 V N 2.152 122.064 119.914 -0.004 0.000 2.282 38 V HA -0.273 3.847 4.120 0.000 0.000 0.249 38 V C 2.419 178.571 176.094 0.097 0.000 1.057 38 V CA 1.570 63.896 62.300 0.044 0.000 1.032 38 V CB -0.762 31.078 31.823 0.029 0.000 0.645 38 V HN 0.352 nan 8.190 nan 0.000 0.447 39 L N -0.181 121.090 121.223 0.079 0.000 2.127 39 L HA -0.229 4.111 4.340 0.000 0.000 0.211 39 L C 2.569 179.559 176.870 0.200 0.000 1.089 39 L CA 2.133 57.088 54.840 0.191 0.000 0.757 39 L CB -0.685 41.419 42.059 0.073 0.000 0.899 39 L HN 0.365 nan 8.230 nan 0.000 0.434 40 K N 0.053 120.537 120.400 0.139 0.000 2.044 40 K HA -0.119 4.201 4.320 0.000 0.000 0.204 40 K C 1.997 178.659 176.600 0.103 0.000 1.049 40 K CA 0.861 57.247 56.287 0.164 0.000 0.945 40 K CB 0.140 32.824 32.500 0.307 0.000 0.724 40 K HN 0.174 nan 8.250 nan 0.000 0.440 41 E N 0.857 121.118 120.200 0.101 0.000 2.204 41 E HA -0.159 4.191 4.350 0.000 0.000 0.195 41 E C 1.418 178.024 176.600 0.009 0.000 0.990 41 E CA 0.901 57.336 56.400 0.057 0.000 0.821 41 E CB 0.080 29.818 29.700 0.063 0.000 0.750 41 E HN 0.361 nan 8.360 nan 0.000 0.477 42 E N -0.238 119.970 120.200 0.013 0.000 2.479 42 E HA 0.118 4.469 4.350 0.000 0.000 0.193 42 E C 0.686 177.084 176.600 -0.338 0.000 1.049 42 E CA 0.403 56.753 56.400 -0.082 0.000 0.870 42 E CB 0.434 30.180 29.700 0.077 0.000 0.944 42 E HN 0.301 nan 8.360 nan 0.000 0.492 43 G N 1.210 109.868 108.800 -0.238 0.000 2.401 43 G HA2 -0.256 3.704 3.960 0.000 0.000 0.283 43 G HA3 -0.256 3.704 3.960 0.000 0.000 0.283 43 G C 0.107 174.712 174.900 -0.491 0.000 1.117 43 G CA 0.039 44.950 45.100 -0.315 0.000 1.051 43 G HN 0.229 nan 8.290 nan 0.000 0.510 44 F N -0.564 119.381 119.950 -0.009 0.000 2.831 44 F HA 0.398 4.925 4.527 0.000 0.000 0.334 44 F C 1.200 176.989 175.800 -0.018 0.000 1.071 44 F CA 0.106 58.092 58.000 -0.025 0.000 1.172 44 F CB 0.595 39.576 39.000 -0.031 0.000 1.054 44 F HN 0.461 nan 8.300 nan 0.000 0.572 45 I N -4.163 116.502 120.570 0.157 0.000 2.692 45 I HA 0.400 4.570 4.170 0.000 0.000 0.293 45 I C 0.776 176.967 176.117 0.123 0.000 1.200 45 I CA -0.815 60.563 61.300 0.130 0.000 1.036 45 I CB 1.900 39.982 38.000 0.138 0.000 1.258 45 I HN -0.280 nan 8.210 nan 0.000 0.421 46 E N 2.281 122.553 120.200 0.119 0.000 2.048 46 E HA -0.201 4.149 4.350 0.000 0.000 0.202 46 E C 0.007 176.671 176.600 0.107 0.000 1.021 46 E CA 2.292 58.754 56.400 0.104 0.000 0.825 46 E CB 0.038 29.802 29.700 0.106 0.000 0.756 46 E HN 0.888 nan 8.360 nan 0.000 0.454 47 D N -2.979 117.506 120.400 0.143 0.000 2.893 47 D HA 0.279 4.919 4.640 0.000 0.000 0.346 47 D C -1.721 174.734 176.300 0.260 0.000 1.402 47 D CA -0.508 53.584 54.000 0.153 0.000 0.815 47 D CB 0.412 41.220 40.800 0.015 0.000 1.403 47 D HN -0.052 nan 8.370 nan 0.000 0.484 48 F N -1.122 118.846 119.950 0.029 0.000 2.693 48 F HA 0.834 5.361 4.527 0.000 0.000 0.309 48 F C -1.748 174.065 175.800 0.022 0.000 1.129 48 F CA -0.914 57.102 58.000 0.027 0.000 0.948 48 F CB 1.489 40.505 39.000 0.026 0.000 1.315 48 F HN 0.298 nan 8.300 nan 0.000 0.447 49 K N 1.774 122.232 120.400 0.098 0.000 2.619 49 K HA 0.488 4.808 4.320 0.000 0.000 0.251 49 K C -2.066 174.597 176.600 0.105 0.000 0.987 49 K CA -0.630 55.656 56.287 -0.001 0.000 0.844 49 K CB 2.007 34.481 32.500 -0.043 0.000 1.237 49 K HN 0.912 nan 8.250 nan 0.000 0.447 50 V N 4.878 124.865 119.914 0.123 0.000 2.364 50 V HA 0.188 4.308 4.120 0.000 0.000 0.252 50 V C 0.203 176.332 176.094 0.058 0.000 1.075 50 V CA 0.325 62.691 62.300 0.110 0.000 1.033 50 V CB 0.061 31.956 31.823 0.119 0.000 1.116 50 V HN 0.854 nan 8.190 nan 0.000 0.488 51 E N 4.888 125.118 120.200 0.050 0.000 2.869 51 E HA 0.609 4.959 4.350 0.000 0.000 0.258 51 E C 0.502 177.119 176.600 0.029 0.000 1.354 51 E CA 0.210 56.629 56.400 0.032 0.000 1.065 51 E CB 1.197 30.915 29.700 0.029 0.000 1.215 51 E HN 1.220 nan 8.360 nan 0.000 0.659 52 G N 0.883 109.696 108.800 0.021 0.000 2.757 52 G HA2 -0.215 3.746 3.960 0.000 0.000 0.686 52 G HA3 -0.215 3.746 3.960 0.000 0.000 0.686 52 G C -0.204 174.706 174.900 0.017 0.000 1.452 52 G CA 0.044 45.155 45.100 0.019 0.000 0.922 52 G HN 0.627 nan 8.290 nan 0.000 0.588 53 D N -0.772 119.636 120.400 0.014 0.000 2.628 53 D HA 0.100 4.740 4.640 0.000 0.000 0.258 53 D C 2.584 178.891 176.300 0.013 0.000 1.165 53 D CA 1.738 55.745 54.000 0.012 0.000 0.991 53 D CB -0.029 40.777 40.800 0.010 0.000 1.104 53 D HN 0.589 nan 8.370 nan 0.000 0.438 54 T N -0.299 114.262 114.554 0.011 0.000 2.809 54 T HA 0.000 4.351 4.350 0.000 0.000 0.260 54 T C 0.449 175.156 174.700 0.011 0.000 1.039 54 T CA 0.710 62.816 62.100 0.010 0.000 1.141 54 T CB 0.003 68.876 68.868 0.008 0.000 0.869 54 T HN -0.198 nan 8.240 nan 0.000 0.437 55 K N 3.499 123.906 120.400 0.012 0.000 2.266 55 K HA 0.339 4.659 4.320 0.000 0.000 0.274 55 K C -2.632 173.977 176.600 0.016 0.000 1.090 55 K CA -2.247 54.048 56.287 0.012 0.000 0.925 55 K CB 1.410 33.917 32.500 0.011 0.000 1.225 55 K HN 0.429 nan 8.250 nan 0.000 0.458 56 P HA 0.158 nan 4.420 nan 0.000 0.271 56 P C -0.381 176.935 177.300 0.027 0.000 1.216 56 P CA -0.073 63.042 63.100 0.024 0.000 0.771 56 P CB 1.173 32.888 31.700 0.026 0.000 0.864 57 E N 1.888 122.108 120.200 0.034 0.000 2.405 57 E HA 0.691 5.041 4.350 0.000 0.000 0.249 57 E C -0.916 175.716 176.600 0.054 0.000 1.028 57 E CA -0.882 55.540 56.400 0.037 0.000 0.897 57 E CB 0.957 30.678 29.700 0.035 0.000 1.262 57 E HN 0.325 nan 8.360 nan 0.000 0.442 58 L N 1.231 122.491 121.223 0.060 0.000 2.564 58 L HA 0.259 4.600 4.340 0.000 0.000 0.259 58 L C -1.163 175.767 176.870 0.101 0.000 1.101 58 L CA -0.043 54.851 54.840 0.090 0.000 0.900 58 L CB 0.876 42.969 42.059 0.058 0.000 1.110 58 L HN 0.501 nan 8.230 nan 0.000 0.468 59 E N 4.289 124.560 120.200 0.117 0.000 1.896 59 E HA 0.002 4.352 4.350 0.000 0.000 0.276 59 E C -0.038 176.657 176.600 0.159 0.000 1.171 59 E CA 0.087 56.553 56.400 0.109 0.000 1.118 59 E CB 0.294 30.043 29.700 0.082 0.000 1.077 59 E HN 0.446 nan 8.360 nan 0.000 0.452 60 L N 3.783 125.088 121.223 0.136 0.000 2.387 60 L HA 0.074 4.415 4.340 0.000 0.000 0.267 60 L C 0.322 177.267 176.870 0.125 0.000 1.197 60 L CA -0.409 54.520 54.840 0.147 0.000 1.070 60 L CB 0.059 42.158 42.059 0.067 0.000 1.349 60 L HN 0.284 nan 8.230 nan 0.000 0.422 61 T N 1.104 115.743 114.554 0.143 0.000 2.829 61 T HA 0.175 4.525 4.350 0.000 0.000 0.293 61 T C 0.223 175.004 174.700 0.136 0.000 0.970 61 T CA -0.774 61.403 62.100 0.128 0.000 1.168 61 T CB 0.440 69.378 68.868 0.117 0.000 0.911 61 T HN 0.194 nan 8.240 nan 0.000 0.535 62 L N 2.742 124.054 121.223 0.148 0.000 2.464 62 L HA 0.426 4.766 4.340 0.000 0.000 0.264 62 L C 0.655 177.629 176.870 0.175 0.000 1.199 62 L CA 0.410 55.325 54.840 0.125 0.000 0.818 62 L CB 0.454 42.591 42.059 0.130 0.000 1.102 62 L HN 0.749 nan 8.230 nan 0.000 0.473 63 K N 1.276 121.704 120.400 0.046 0.000 2.324 63 K HA 0.467 4.787 4.320 0.000 0.000 0.253 63 K C -1.903 174.684 176.600 -0.023 0.000 0.932 63 K CA -0.621 55.740 56.287 0.122 0.000 0.799 63 K CB 1.188 33.746 32.500 0.097 0.000 1.154 63 K HN 0.360 nan 8.250 nan 0.000 0.425 64 Y N 3.731 124.094 120.300 0.106 0.000 2.338 64 Y HA 0.190 4.740 4.550 0.000 0.000 0.333 64 Y C 0.362 176.360 175.900 0.164 0.000 0.968 64 Y CA -1.018 57.152 58.100 0.117 0.000 1.123 64 Y CB 1.005 39.507 38.460 0.070 0.000 1.165 64 Y HN 0.615 nan 8.280 nan 0.000 0.452 65 F N 1.925 121.952 119.950 0.128 0.000 2.038 65 F HA 0.018 4.545 4.527 0.000 0.000 0.288 65 F C 1.318 177.170 175.800 0.086 0.000 1.296 65 F CA 1.187 59.235 58.000 0.080 0.000 1.133 65 F CB -0.252 38.774 39.000 0.043 0.000 0.969 65 F HN 0.574 nan 8.300 nan 0.000 0.499 66 Q N -0.587 118.872 119.800 -0.568 0.000 3.038 66 Q HA 0.250 4.590 4.340 0.000 0.000 0.261 66 Q C 0.993 176.903 176.000 -0.149 0.000 1.159 66 Q CA 0.270 55.738 55.803 -0.558 0.000 0.357 66 Q CB -0.841 27.502 28.738 -0.659 0.000 5.667 66 Q HN 0.592 nan 8.270 nan 0.000 0.325 67 G N 0.611 109.353 108.800 -0.098 0.000 3.471 67 G HA2 0.226 4.186 3.960 0.000 0.000 0.254 67 G HA3 0.226 4.186 3.960 0.000 0.000 0.254 67 G C -0.291 174.642 174.900 0.054 0.000 1.199 67 G CA 0.316 45.407 45.100 -0.015 0.000 1.683 67 G HN 0.030 nan 8.290 nan 0.000 0.625 68 K N -1.074 119.396 120.400 0.116 0.000 2.614 68 K HA 0.676 4.997 4.320 0.000 0.000 0.293 68 K C -1.298 175.441 176.600 0.230 0.000 1.045 68 K CA -0.448 55.937 56.287 0.162 0.000 0.880 68 K CB 0.866 33.440 32.500 0.124 0.000 1.552 68 K HN 0.107 nan 8.250 nan 0.000 0.404 69 A N 0.996 123.885 122.820 0.114 0.000 2.292 69 A HA 0.438 4.758 4.320 0.000 0.000 0.319 69 A C 0.750 178.305 177.584 -0.049 0.000 1.206 69 A CA -0.488 51.462 52.037 -0.144 0.000 0.835 69 A CB 0.888 19.697 19.000 -0.319 0.000 1.164 69 A HN 0.434 nan 8.150 nan 0.000 0.505 70 V N 2.622 122.508 119.914 -0.046 0.000 2.324 70 V HA -0.187 3.933 4.120 0.000 0.000 0.250 70 V C 1.257 177.426 176.094 0.124 0.000 1.060 70 V CA 1.901 64.245 62.300 0.074 0.000 1.042 70 V CB -0.582 31.289 31.823 0.080 0.000 0.650 70 V HN 0.599 nan 8.190 nan 0.000 0.450 71 V N 3.099 123.032 119.914 0.031 0.000 2.287 71 V HA 0.082 4.202 4.120 0.000 0.000 0.246 71 V C 1.628 177.706 176.094 -0.027 0.000 1.165 71 V CA 0.069 62.368 62.300 -0.002 0.000 1.088 71 V CB 0.300 32.077 31.823 -0.077 0.000 1.242 71 V HN 0.663 nan 8.190 nan 0.000 0.497 72 E N 2.332 122.538 120.200 0.011 0.000 2.107 72 E HA -0.045 4.306 4.350 0.000 0.000 0.191 72 E C 0.866 177.458 176.600 -0.014 0.000 0.982 72 E CA 0.793 57.199 56.400 0.010 0.000 0.809 72 E CB 0.308 30.030 29.700 0.036 0.000 0.756 72 E HN 0.535 nan 8.360 nan 0.000 0.459 73 S N -0.440 115.237 115.700 -0.038 0.000 2.566 73 S HA 0.615 5.085 4.470 0.000 0.000 0.273 73 S C -1.428 173.117 174.600 -0.091 0.000 1.157 73 S CA -0.854 57.318 58.200 -0.048 0.000 0.938 73 S CB 0.870 64.058 63.200 -0.020 0.000 1.087 73 S HN 0.322 nan 8.310 nan 0.000 0.474 74 I N 3.583 124.100 120.570 -0.090 0.000 2.590 74 I HA 0.482 4.652 4.170 0.000 0.000 0.283 74 I C -1.902 174.157 176.117 -0.095 0.000 1.154 74 I CA -0.205 61.025 61.300 -0.116 0.000 1.067 74 I CB 1.524 39.429 38.000 -0.158 0.000 1.243 74 I HN 0.608 nan 8.210 nan 0.000 0.451 75 Q N 4.603 124.345 119.800 -0.098 0.000 2.399 75 Q HA 0.575 4.916 4.340 0.000 0.000 0.276 75 Q C -0.677 175.217 176.000 -0.178 0.000 1.098 75 Q CA -0.697 55.035 55.803 -0.119 0.000 0.827 75 Q CB 1.968 30.643 28.738 -0.105 0.000 1.386 75 Q HN 0.636 nan 8.270 nan 0.000 0.443 76 R N -0.061 120.337 120.500 -0.170 0.000 2.707 76 R HA 0.439 4.780 4.340 0.000 0.000 0.270 76 R C -0.385 175.743 176.300 -0.286 0.000 1.083 76 R CA 0.286 56.269 56.100 -0.195 0.000 1.182 76 R CB 0.249 30.465 30.300 -0.141 0.000 1.084 76 R HN 0.538 nan 8.270 nan 0.000 0.528 77 V N 0.083 119.815 119.914 -0.304 0.000 4.197 77 V HA 0.100 4.221 4.120 0.000 0.000 0.176 77 V C 0.573 176.524 176.094 -0.238 0.000 1.208 77 V CA 0.603 62.681 62.300 -0.371 0.000 1.306 77 V CB 0.323 31.811 31.823 -0.559 0.000 1.585 77 V HN 0.790 nan 8.190 nan 0.000 0.552 78 S N 2.570 118.138 115.700 -0.219 0.000 3.120 78 S HA 0.076 4.546 4.470 0.000 0.000 0.259 78 S C 0.801 175.303 174.600 -0.163 0.000 1.191 78 S CA -0.397 57.678 58.200 -0.208 0.000 1.257 78 S CB -1.111 61.928 63.200 -0.268 0.000 0.964 78 S HN 0.458 nan 8.310 nan 0.000 0.473 79 R N 1.302 121.720 120.500 -0.137 0.000 2.817 79 R HA 0.182 4.522 4.340 0.000 0.000 0.264 79 R C -2.331 173.922 176.300 -0.077 0.000 1.009 79 R CA -1.049 54.990 56.100 -0.101 0.000 1.133 79 R CB -0.943 29.302 30.300 -0.091 0.000 1.013 79 R HN 0.197 nan 8.270 nan 0.000 0.453 80 P HA -0.025 nan 4.420 nan 0.000 0.274 80 P C 0.475 177.759 177.300 -0.026 0.000 1.260 80 P CA 0.533 63.613 63.100 -0.034 0.000 0.793 80 P CB 0.262 31.946 31.700 -0.027 0.000 1.048 81 G N -0.725 108.069 108.800 -0.011 0.000 2.205 81 G HA2 -0.218 3.742 3.960 0.000 0.000 0.269 81 G HA3 -0.218 3.742 3.960 0.000 0.000 0.269 81 G C 0.147 175.044 174.900 -0.006 0.000 0.977 81 G CA 0.466 45.562 45.100 -0.007 0.000 0.652 81 G HN 0.664 nan 8.290 nan 0.000 0.539 82 L N -0.164 121.053 121.223 -0.011 0.000 2.315 82 L HA 0.242 4.582 4.340 0.000 0.000 0.261 82 L C -0.001 176.851 176.870 -0.030 0.000 1.410 82 L CA -0.519 54.315 54.840 -0.011 0.000 0.758 82 L CB -0.236 41.810 42.059 -0.021 0.000 0.922 82 L HN 0.135 nan 8.230 nan 0.000 0.537 83 R N 1.568 122.062 120.500 -0.010 0.000 2.707 83 R HA 0.606 4.947 4.340 0.000 0.000 0.270 83 R C -0.377 175.854 176.300 -0.115 0.000 1.083 83 R CA -0.204 55.843 56.100 -0.088 0.000 1.182 83 R CB 1.058 31.358 30.300 0.000 0.000 1.084 83 R HN 0.479 nan 8.270 nan 0.000 0.528 84 I N 1.313 121.671 120.570 -0.353 0.000 2.548 84 I HA 0.274 4.444 4.170 0.000 0.000 0.287 84 I C -1.308 174.553 176.117 -0.427 0.000 1.103 84 I CA -0.746 60.419 61.300 -0.226 0.000 1.049 84 I CB 1.592 39.513 38.000 -0.131 0.000 1.232 84 I HN 0.346 nan 8.210 nan 0.000 0.429 85 Y N 5.077 125.381 120.300 0.007 0.000 2.391 85 Y HA 0.615 5.165 4.550 0.000 0.000 0.341 85 Y C -0.114 175.795 175.900 0.015 0.000 0.965 85 Y CA -0.985 57.121 58.100 0.010 0.000 1.067 85 Y CB 1.688 40.151 38.460 0.005 0.000 1.199 85 Y HN 0.294 nan 8.280 nan 0.000 0.450 86 K N 2.434 122.919 120.400 0.141 0.000 2.295 86 K HA 0.592 4.913 4.320 0.000 0.000 0.239 86 K C -0.291 176.357 176.600 0.079 0.000 0.991 86 K CA -1.055 55.288 56.287 0.092 0.000 0.845 86 K CB 2.192 34.729 32.500 0.063 0.000 1.197 86 K HN 0.716 nan 8.250 nan 0.000 0.441 87 R N 0.905 121.438 120.500 0.055 0.000 2.546 87 R HA 0.167 4.507 4.340 0.000 0.000 0.266 87 R C 1.510 177.829 176.300 0.031 0.000 1.086 87 R CA -0.475 55.649 56.100 0.040 0.000 1.160 87 R CB 0.515 30.832 30.300 0.029 0.000 1.138 87 R HN 0.612 nan 8.270 nan 0.000 0.567 88 K N 0.757 121.172 120.400 0.025 0.000 2.211 88 K HA -0.169 4.151 4.320 0.000 0.000 0.204 88 K C 0.404 177.011 176.600 0.013 0.000 1.047 88 K CA 1.958 58.256 56.287 0.019 0.000 0.935 88 K CB -0.047 32.462 32.500 0.015 0.000 0.728 88 K HN 0.663 nan 8.250 nan 0.000 0.452 89 D N 0.312 120.720 120.400 0.013 0.000 2.340 89 D HA 0.007 4.648 4.640 0.000 0.000 0.217 89 D C 0.658 176.964 176.300 0.009 0.000 1.081 89 D CA 0.035 54.040 54.000 0.008 0.000 0.842 89 D CB 0.440 41.244 40.800 0.007 0.000 0.934 89 D HN 0.433 nan 8.370 nan 0.000 0.511 90 E N 0.169 120.378 120.200 0.014 0.000 2.514 90 E HA 0.189 4.539 4.350 0.000 0.000 0.215 90 E C 0.474 177.082 176.600 0.013 0.000 0.946 90 E CA -0.282 56.128 56.400 0.016 0.000 1.038 90 E CB 0.947 30.664 29.700 0.028 0.000 1.069 90 E HN 0.189 nan 8.360 nan 0.000 0.503 91 L N 4.922 126.152 121.223 0.011 0.000 2.706 91 L HA -0.009 4.332 4.340 0.000 0.000 0.282 91 L C -1.837 175.019 176.870 -0.023 0.000 1.219 91 L CA -0.657 54.186 54.840 0.004 0.000 0.935 91 L CB -0.576 41.484 42.059 0.002 0.000 1.204 91 L HN -0.057 nan 8.230 nan 0.000 0.491 92 P HA 0.093 nan 4.420 nan 0.000 0.271 92 P C -0.941 176.258 177.300 -0.168 0.000 1.218 92 P CA -0.368 62.661 63.100 -0.117 0.000 0.780 92 P CB 0.869 32.466 31.700 -0.171 0.000 0.901 93 K N 1.793 122.094 120.400 -0.165 0.000 2.357 93 K HA 0.285 4.605 4.320 0.000 0.000 0.251 93 K C -0.408 176.076 176.600 -0.194 0.000 1.069 93 K CA -0.759 55.441 56.287 -0.144 0.000 0.994 93 K CB 0.655 33.104 32.500 -0.085 0.000 1.411 93 K HN 0.242 nan 8.250 nan 0.000 0.450 94 V N 4.186 123.943 119.914 -0.263 0.000 2.720 94 V HA -0.155 3.965 4.120 0.000 0.000 0.307 94 V C 1.132 177.152 176.094 -0.123 0.000 1.071 94 V CA 0.512 62.652 62.300 -0.267 0.000 1.199 94 V CB 0.078 31.763 31.823 -0.230 0.000 0.900 94 V HN 0.963 nan 8.190 nan 0.000 0.494 95 M N 4.734 124.278 119.600 -0.094 0.000 2.217 95 M HA -0.307 4.173 4.480 0.000 0.000 0.187 95 M C 0.890 177.168 176.300 -0.037 0.000 0.642 95 M CA 0.821 56.095 55.300 -0.042 0.000 0.450 95 M CB -1.114 31.480 32.600 -0.011 0.000 1.039 95 M HN 1.767 nan 8.290 nan 0.000 0.916 96 A N -0.227 122.564 122.820 -0.048 0.000 2.765 96 A HA -0.090 4.231 4.320 0.000 0.000 0.286 96 A C 2.036 179.599 177.584 -0.034 0.000 1.457 96 A CA 2.178 54.192 52.037 -0.038 0.000 0.899 96 A CB -2.305 16.681 19.000 -0.024 0.000 0.983 96 A HN 2.463 nan 8.150 nan 0.000 0.584 97 G N -3.096 105.680 108.800 -0.040 0.000 2.278 97 G HA2 -0.228 3.732 3.960 0.000 0.000 0.210 97 G HA3 -0.228 3.732 3.960 0.000 0.000 0.210 97 G C 0.747 175.638 174.900 -0.014 0.000 1.000 97 G CA 0.408 45.490 45.100 -0.029 0.000 0.635 97 G HN 1.122 nan 8.290 nan 0.000 0.495 98 L N 1.332 122.550 121.223 -0.008 0.000 2.552 98 L HA 0.375 4.715 4.340 0.000 0.000 0.227 98 L C 1.706 178.606 176.870 0.049 0.000 1.146 98 L CA 0.815 55.659 54.840 0.008 0.000 0.858 98 L CB -0.433 41.629 42.059 0.005 0.000 0.969 98 L HN 0.438 nan 8.230 nan 0.000 0.451 99 G N 0.419 109.244 108.800 0.041 0.000 2.735 99 G HA2 0.690 4.650 3.960 0.000 0.000 0.301 99 G HA3 0.690 4.650 3.960 0.000 0.000 0.301 99 G C -0.915 174.027 174.900 0.070 0.000 1.279 99 G CA -0.561 44.589 45.100 0.084 0.000 1.019 99 G HN 0.080 nan 8.290 nan 0.000 0.497 100 I N -2.966 117.654 120.570 0.083 0.000 2.689 100 I HA 0.832 5.002 4.170 0.000 0.000 0.299 100 I C -0.281 175.843 176.117 0.011 0.000 1.059 100 I CA -1.406 59.933 61.300 0.066 0.000 1.055 100 I CB 2.674 40.781 38.000 0.177 0.000 1.243 100 I HN 0.565 nan 8.210 nan 0.000 0.425 101 A N 5.684 128.508 122.820 0.008 0.000 2.399 101 A HA 0.615 4.935 4.320 0.000 0.000 0.327 101 A C -0.325 177.304 177.584 0.075 0.000 1.367 101 A CA -0.611 51.464 52.037 0.064 0.000 0.842 101 A CB 0.433 19.408 19.000 -0.041 0.000 1.142 101 A HN 0.595 nan 8.150 nan 0.000 0.495 102 V N 2.751 122.707 119.914 0.069 0.000 2.475 102 V HA 0.105 4.225 4.120 0.000 0.000 0.292 102 V C 0.256 176.367 176.094 0.028 0.000 1.003 102 V CA 0.436 62.755 62.300 0.030 0.000 1.120 102 V CB 0.301 32.122 31.823 -0.004 0.000 0.937 102 V HN 0.522 nan 8.190 nan 0.000 0.476 103 V N 4.307 124.233 119.914 0.021 0.000 2.588 103 V HA 0.345 4.466 4.120 0.000 0.000 0.304 103 V C 0.188 176.289 176.094 0.010 0.000 1.042 103 V CA -0.406 61.903 62.300 0.015 0.000 0.877 103 V CB 2.270 34.109 31.823 0.027 0.000 0.996 103 V HN 0.837 nan 8.190 nan 0.000 0.425 104 S N 3.723 119.425 115.700 0.004 0.000 2.411 104 S HA 0.380 4.851 4.470 0.000 0.000 0.304 104 S C 0.313 174.933 174.600 0.033 0.000 1.098 104 S CA -0.284 57.924 58.200 0.014 0.000 1.068 104 S CB -0.037 63.167 63.200 0.008 0.000 1.032 104 S HN 1.020 nan 8.310 nan 0.000 0.511 105 T N 1.737 116.309 114.554 0.030 0.000 2.927 105 T HA 0.357 4.708 4.350 0.000 0.000 0.281 105 T C 1.259 175.979 174.700 0.033 0.000 0.998 105 T CA -0.497 61.624 62.100 0.035 0.000 1.019 105 T CB 1.318 70.203 68.868 0.028 0.000 1.061 105 T HN 0.384 nan 8.240 nan 0.000 0.518 106 S N -0.265 115.455 115.700 0.032 0.000 2.547 106 S HA -0.003 4.467 4.470 0.000 0.000 0.235 106 S C 1.466 176.078 174.600 0.021 0.000 0.980 106 S CA 0.495 58.711 58.200 0.026 0.000 0.941 106 S CB -0.523 62.691 63.200 0.023 0.000 0.763 106 S HN 0.602 nan 8.310 nan 0.000 0.532 107 K N 0.276 120.688 120.400 0.021 0.000 2.354 107 K HA 0.359 4.679 4.320 0.000 0.000 0.194 107 K C 0.967 177.579 176.600 0.019 0.000 1.045 107 K CA 0.652 56.950 56.287 0.018 0.000 1.026 107 K CB 0.883 33.393 32.500 0.017 0.000 0.866 107 K HN 0.422 nan 8.250 nan 0.000 0.530 108 G N -0.172 108.639 108.800 0.020 0.000 2.369 108 G HA2 -0.010 3.950 3.960 0.000 0.000 0.293 108 G HA3 -0.010 3.950 3.960 0.000 0.000 0.293 108 G C -1.587 173.324 174.900 0.017 0.000 1.301 108 G CA -0.903 44.208 45.100 0.019 0.000 0.913 108 G HN -0.193 nan 8.290 nan 0.000 0.540 109 V N 2.269 122.191 119.914 0.014 0.000 2.299 109 V HA 0.493 4.614 4.120 0.000 0.000 0.255 109 V C 1.025 177.127 176.094 0.013 0.000 1.100 109 V CA 0.168 62.473 62.300 0.009 0.000 0.938 109 V CB -0.191 31.631 31.823 -0.002 0.000 1.139 109 V HN 0.806 nan 8.190 nan 0.000 0.490 110 M N 2.637 122.247 119.600 0.017 0.000 2.768 110 M HA 0.744 5.224 4.480 0.000 0.000 0.274 110 M C 0.248 176.563 176.300 0.024 0.000 1.076 110 M CA -0.547 54.766 55.300 0.021 0.000 0.928 110 M CB 1.753 34.365 32.600 0.021 0.000 1.596 110 M HN 0.392 nan 8.290 nan 0.000 0.546 111 T N -1.618 112.952 114.554 0.027 0.000 2.927 111 T HA 0.229 4.579 4.350 0.000 0.000 0.281 111 T C 0.762 175.475 174.700 0.021 0.000 0.998 111 T CA -0.153 61.966 62.100 0.032 0.000 1.019 111 T CB 0.971 69.864 68.868 0.041 0.000 1.061 111 T HN 0.796 nan 8.240 nan 0.000 0.518 112 D N 1.972 122.382 120.400 0.017 0.000 2.182 112 D HA -0.287 4.353 4.640 0.000 0.000 0.193 112 D C 1.859 178.160 176.300 0.001 0.000 0.999 112 D CA 1.042 55.044 54.000 0.004 0.000 0.850 112 D CB -0.549 40.240 40.800 -0.020 0.000 0.994 112 D HN 0.594 nan 8.370 nan 0.000 0.450 113 R N 1.984 122.482 120.500 -0.003 0.000 2.134 113 R HA -0.240 4.101 4.340 0.000 0.000 0.248 113 R C 2.369 178.670 176.300 0.002 0.000 1.143 113 R CA 2.215 58.312 56.100 -0.004 0.000 0.957 113 R CB -0.890 29.408 30.300 -0.005 0.000 0.867 113 R HN 0.339 nan 8.270 nan 0.000 0.441 114 A N 0.594 123.418 122.820 0.007 0.000 1.834 114 A HA -0.151 4.169 4.320 0.000 0.000 0.216 114 A C 2.482 180.072 177.584 0.009 0.000 1.203 114 A CA 2.508 54.550 52.037 0.009 0.000 0.621 114 A CB -1.209 17.799 19.000 0.014 0.000 0.841 114 A HN 0.571 nan 8.150 nan 0.000 0.446 115 A N -0.669 122.159 122.820 0.012 0.000 1.917 115 A HA -0.240 4.080 4.320 0.000 0.000 0.219 115 A C 2.262 179.853 177.584 0.011 0.000 1.182 115 A CA 2.107 54.153 52.037 0.014 0.000 0.633 115 A CB -0.627 18.384 19.000 0.018 0.000 0.819 115 A HN 0.592 nan 8.150 nan 0.000 0.448 116 R N -0.499 120.006 120.500 0.008 0.000 2.113 116 R HA -0.245 4.095 4.340 0.000 0.000 0.244 116 R C 2.415 178.718 176.300 0.005 0.000 1.142 116 R CA 2.236 58.340 56.100 0.005 0.000 0.953 116 R CB -0.341 29.959 30.300 -0.000 0.000 0.860 116 R HN 0.740 nan 8.270 nan 0.000 0.438 117 Q N -0.684 119.118 119.800 0.003 0.000 2.083 117 Q HA -0.066 4.274 4.340 0.000 0.000 0.198 117 Q C 2.148 178.151 176.000 0.005 0.000 0.969 117 Q CA 1.213 57.017 55.803 0.003 0.000 0.838 117 Q CB -0.101 28.638 28.738 0.001 0.000 0.900 117 Q HN 0.451 nan 8.270 nan 0.000 0.436 118 A N 0.674 123.498 122.820 0.007 0.000 2.139 118 A HA -0.077 4.243 4.320 0.000 0.000 0.221 118 A C 1.583 179.172 177.584 0.008 0.000 1.159 118 A CA 1.424 53.465 52.037 0.008 0.000 0.662 118 A CB -0.850 18.156 19.000 0.010 0.000 0.796 118 A HN 0.572 nan 8.150 nan 0.000 0.463 119 G N -1.618 107.187 108.800 0.008 0.000 2.142 119 G HA2 -0.102 3.858 3.960 0.000 0.000 0.225 119 G HA3 -0.102 3.858 3.960 0.000 0.000 0.225 119 G C -0.064 174.843 174.900 0.011 0.000 1.015 119 G CA 0.368 45.473 45.100 0.008 0.000 0.716 119 G HN 1.691 nan 8.290 nan 0.000 0.508 120 L N -3.035 118.196 121.223 0.014 0.000 2.403 120 L HA 1.056 5.396 4.340 0.000 0.000 0.253 120 L C 0.156 177.040 176.870 0.023 0.000 1.045 120 L CA -0.656 54.195 54.840 0.018 0.000 0.845 120 L CB 1.765 43.835 42.059 0.018 0.000 1.447 120 L HN 0.638 nan 8.230 nan 0.000 0.411 121 G N -1.346 107.473 108.800 0.031 0.000 2.680 121 G HA2 0.825 4.786 3.960 0.000 0.000 0.290 121 G HA3 0.825 4.786 3.960 0.000 0.000 0.290 121 G C -1.096 173.838 174.900 0.057 0.000 1.355 121 G CA -0.398 44.727 45.100 0.041 0.000 0.903 121 G HN 1.140 nan 8.290 nan 0.000 0.474 122 G N -1.333 107.509 108.800 0.070 0.000 2.561 122 G HA2 0.501 4.461 3.960 0.000 0.000 0.310 122 G HA3 0.501 4.461 3.960 0.000 0.000 0.310 122 G C -1.325 173.632 174.900 0.095 0.000 1.292 122 G CA -0.606 44.552 45.100 0.097 0.000 0.811 122 G HN 0.678 nan 8.290 nan 0.000 0.482 123 E N 0.435 120.681 120.200 0.076 0.000 2.217 123 E HA 0.287 4.637 4.350 0.000 0.000 0.279 123 E C 0.503 177.038 176.600 -0.109 0.000 1.068 123 E CA -0.386 55.941 56.400 -0.123 0.000 0.882 123 E CB 0.259 29.815 29.700 -0.239 0.000 1.039 123 E HN 0.311 nan 8.360 nan 0.000 0.418 124 I N 4.450 124.952 120.570 -0.114 0.000 3.427 124 I HA -0.120 4.050 4.170 0.000 0.000 0.272 124 I C 1.288 177.346 176.117 -0.099 0.000 1.285 124 I CA 0.425 61.696 61.300 -0.048 0.000 1.300 124 I CB 0.274 38.279 38.000 0.007 0.000 1.378 124 I HN 0.719 nan 8.210 nan 0.000 0.634 125 I N 0.343 120.869 120.570 -0.073 0.000 4.317 125 I HA 0.105 4.275 4.170 0.000 0.000 0.289 125 I C -0.239 175.788 176.117 -0.149 0.000 1.164 125 I CA 0.257 61.492 61.300 -0.107 0.000 1.312 125 I CB 1.095 39.052 38.000 -0.072 0.000 1.569 125 I HN 0.786 nan 8.210 nan 0.000 0.450 126 C N -1.270 117.960 119.300 -0.118 0.000 3.253 126 C HA 0.504 4.964 4.460 0.000 0.000 0.342 126 C C -1.827 173.191 174.990 0.046 0.000 1.306 126 C CA -0.951 57.958 59.018 -0.182 0.000 1.207 126 C CB 0.810 28.466 27.740 -0.141 0.000 1.479 126 C HN 0.220 nan 8.230 nan 0.000 0.469 127 Y N 1.102 121.339 120.300 -0.105 0.000 2.721 127 Y HA 0.529 5.079 4.550 0.000 0.000 0.328 127 Y C 0.224 176.025 175.900 -0.165 0.000 1.003 127 Y CA -1.393 56.641 58.100 -0.109 0.000 1.275 127 Y CB 1.052 39.465 38.460 -0.078 0.000 1.097 127 Y HN 0.575 nan 8.280 nan 0.000 0.514 128 V N 4.220 124.078 119.914 -0.093 0.000 2.276 128 V HA 0.419 4.540 4.120 0.000 0.000 0.249 128 V C 0.944 176.803 176.094 -0.393 0.000 1.160 128 V CA -0.681 61.389 62.300 -0.383 0.000 1.042 128 V CB -0.618 30.788 31.823 -0.696 0.000 1.224 128 V HN 0.827 nan 8.190 nan 0.000 0.496 129 A N 0.000 122.713 122.820 -0.178 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 52.022 52.037 -0.025 0.000 0.836 129 A CB 0.000 19.001 19.000 0.001 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486