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 2a6t_1_B DATA FIRST_RESID 35 DATA SEQUENCE CFQIEQAHWF YEDFIRAQND XXXSLGLRVF SAKLXXXXXX XXXXXXXXEE DATA SEQUENCE AFDDFLRYKT RIPVRGAIML DMSMQQCVLV KXXXXXXXWG FPKGKIDKDE DATA SEQUENCE SDVDCAIREV YEETGFDCSS RINPNEFIDM TIRGQNVRLY IIPGISLDTR DATA SEQUENCE FXXXXXXEIS KIEWHNLMDL PTFKXXXXXX MKNKFYMVIP FLAPLKKWIK DATA SEQUENCE KRNIANNTT 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 35 C HA 0.000 nan 4.460 nan 0.000 0.325 35 C C 0.000 174.884 174.990 -0.176 0.000 1.270 35 C CA 0.000 58.737 59.018 -0.468 0.000 1.963 35 C CB 0.000 27.401 27.740 -0.564 0.000 2.134 36 F N 2.131 122.029 119.950 -0.087 0.000 2.154 36 F HA -0.185 4.341 4.527 -0.000 0.000 0.301 36 F C 2.294 178.148 175.800 0.090 0.000 1.087 36 F CA 2.316 60.345 58.000 0.050 0.000 1.274 36 F CB -0.157 38.870 39.000 0.044 0.000 1.009 36 F HN 0.292 nan 8.300 nan 0.000 0.485 37 Q N 0.047 119.897 119.800 0.084 0.000 2.172 37 Q HA -0.092 4.248 4.340 -0.000 0.000 0.200 37 Q C 2.301 178.324 176.000 0.038 0.000 0.964 37 Q CA 1.570 57.383 55.803 0.017 0.000 0.855 37 Q CB -0.181 28.614 28.738 0.095 0.000 0.918 37 Q HN 0.501 nan 8.270 nan 0.000 0.444 38 I N 0.774 121.407 120.570 0.105 0.000 2.286 38 I HA -0.211 3.959 4.170 -0.000 0.000 0.245 38 I C 2.149 178.418 176.117 0.254 0.000 1.104 38 I CA 1.027 62.472 61.300 0.242 0.000 1.397 38 I CB -0.271 37.921 38.000 0.320 0.000 1.072 38 I HN 0.104 nan 8.210 nan 0.000 0.417 39 E N 0.206 120.529 120.200 0.206 0.000 2.097 39 E HA -0.336 4.013 4.350 -0.000 0.000 0.196 39 E C 2.169 178.823 176.600 0.090 0.000 1.000 39 E CA 1.496 57.998 56.400 0.168 0.000 0.804 39 E CB -0.140 29.719 29.700 0.265 0.000 0.740 39 E HN 0.418 nan 8.360 nan 0.000 0.454 40 Q N 0.315 120.096 119.800 -0.030 0.000 2.046 40 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 40 Q C 1.909 177.974 176.000 0.109 0.000 0.975 40 Q CA 1.755 57.534 55.803 -0.041 0.000 0.836 40 Q CB -0.218 28.351 28.738 -0.282 0.000 0.896 40 Q HN 0.257 nan 8.270 nan 0.000 0.428 41 A N -0.784 122.114 122.820 0.129 0.000 2.014 41 A HA -0.186 4.134 4.320 -0.000 0.000 0.218 41 A C 1.968 179.660 177.584 0.181 0.000 1.163 41 A CA 1.458 53.645 52.037 0.251 0.000 0.652 41 A CB -0.858 18.344 19.000 0.336 0.000 0.808 41 A HN 0.663 nan 8.150 nan 0.000 0.449 42 H N -2.220 116.651 119.070 -0.332 0.000 2.326 42 H HA -0.178 4.377 4.556 -0.001 0.000 0.301 42 H C 1.948 176.917 175.328 -0.599 0.000 1.081 42 H CA 1.589 56.945 56.048 -1.153 0.000 1.334 42 H CB -0.111 28.976 29.762 -1.126 0.000 1.385 42 H HN 0.718 nan 8.280 nan 0.000 0.504 43 W N -0.116 121.073 121.300 -0.185 0.000 2.436 43 W HA -0.090 4.570 4.660 -0.001 0.000 0.284 43 W C 2.265 178.768 176.519 -0.027 0.000 1.225 43 W CA 0.046 57.286 57.345 -0.174 0.000 1.271 43 W CB -0.267 29.136 29.460 -0.095 0.000 1.114 43 W HN 0.147 nan 8.180 nan 0.000 0.559 44 F N -0.378 119.662 119.950 0.150 0.000 2.216 44 F HA -0.256 4.271 4.527 -0.000 0.000 0.300 44 F C 2.367 178.274 175.800 0.178 0.000 1.085 44 F CA 1.646 59.727 58.000 0.135 0.000 1.326 44 F CB -0.705 38.338 39.000 0.072 0.000 1.027 44 F HN -0.034 nan 8.300 nan 0.000 0.497 45 Y N 1.103 121.476 120.300 0.122 0.000 2.130 45 Y HA -0.109 4.441 4.550 -0.001 0.000 0.287 45 Y C 2.369 178.245 175.900 -0.039 0.000 1.124 45 Y CA 1.940 60.078 58.100 0.063 0.000 1.118 45 Y CB -0.587 37.922 38.460 0.083 0.000 0.994 45 Y HN -0.014 nan 8.280 nan 0.000 0.497 46 E N 0.174 120.259 120.200 -0.191 0.000 2.106 46 E HA -0.169 4.181 4.350 -0.000 0.000 0.192 46 E C 1.570 178.088 176.600 -0.138 0.000 0.984 46 E CA 1.519 57.775 56.400 -0.239 0.000 0.806 46 E CB -0.188 29.392 29.700 -0.200 0.000 0.750 46 E HN 0.648 nan 8.360 nan 0.000 0.458 47 D N -0.693 119.693 120.400 -0.024 0.000 2.216 47 D HA -0.019 4.620 4.640 -0.000 0.000 0.208 47 D C 1.708 177.949 176.300 -0.099 0.000 0.960 47 D CA 0.402 54.383 54.000 -0.032 0.000 0.861 47 D CB -0.217 40.602 40.800 0.032 0.000 0.985 47 D HN 0.096 nan 8.370 nan 0.000 0.493 48 F N 1.035 120.796 119.950 -0.316 0.000 2.208 48 F HA 0.153 4.680 4.527 -0.000 0.000 0.282 48 F C 2.221 177.793 175.800 -0.380 0.000 1.071 48 F CA 0.402 58.152 58.000 -0.417 0.000 1.228 48 F CB -0.033 38.495 39.000 -0.786 0.000 1.088 48 F HN -0.281 nan 8.300 nan 0.000 0.512 49 I N 0.580 121.088 120.570 -0.105 0.000 2.179 49 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 49 I C 2.331 178.321 176.117 -0.211 0.000 1.088 49 I CA 1.373 62.634 61.300 -0.066 0.000 1.357 49 I CB -0.504 37.527 38.000 0.051 0.000 1.051 49 I HN 0.120 nan 8.210 nan 0.000 0.409 50 R N 0.677 120.974 120.500 -0.338 0.000 2.189 50 R HA -0.054 4.286 4.340 -0.000 0.000 0.223 50 R C 2.408 178.576 176.300 -0.220 0.000 1.092 50 R CA 1.072 56.992 56.100 -0.300 0.000 0.989 50 R CB -0.313 29.767 30.300 -0.367 0.000 0.876 50 R HN 0.374 nan 8.270 nan 0.000 0.457 51 A N 1.381 124.050 122.820 -0.251 0.000 1.877 51 A HA -0.179 4.141 4.320 -0.000 0.000 0.216 51 A C 1.419 178.866 177.584 -0.228 0.000 1.186 51 A CA 1.137 53.029 52.037 -0.241 0.000 0.620 51 A CB -0.150 18.664 19.000 -0.309 0.000 0.822 51 A HN 0.324 nan 8.150 nan 0.000 0.443 52 Q N -1.046 118.593 119.800 -0.270 0.000 2.399 52 Q HA 0.342 4.681 4.340 -0.000 0.000 0.307 52 Q C 0.114 176.044 176.000 -0.117 0.000 0.933 52 Q CA 0.241 55.921 55.803 -0.205 0.000 0.995 52 Q CB -0.036 28.542 28.738 -0.267 0.000 1.191 52 Q HN 0.813 nan 8.270 nan 0.000 0.426 53 N N -0.572 118.067 118.700 -0.101 0.000 2.572 53 N HA -0.097 4.643 4.740 -0.000 0.000 0.336 53 N C -1.066 174.413 175.510 -0.052 0.000 0.585 53 N CA 0.360 53.376 53.050 -0.056 0.000 1.330 53 N CB 0.374 38.843 38.487 -0.029 0.000 1.836 53 N HN 0.111 nan 8.380 nan 0.000 1.694 59 L N 3.387 124.758 121.223 0.248 0.000 2.422 59 L HA 0.692 5.032 4.340 -0.000 0.000 0.264 59 L C 1.071 178.055 176.870 0.190 0.000 0.984 59 L CA -0.221 54.739 54.840 0.201 0.000 0.819 59 L CB 1.359 43.549 42.059 0.219 0.000 1.330 59 L HN 0.904 nan 8.230 nan 0.000 0.410 60 G N 1.397 110.255 108.800 0.096 0.000 2.606 60 G HA2 0.314 4.274 3.960 -0.000 0.000 0.252 60 G HA3 0.314 4.274 3.960 -0.000 0.000 0.252 60 G C 1.032 175.883 174.900 -0.081 0.000 1.206 60 G CA -0.415 44.707 45.100 0.036 0.000 0.861 60 G HN 0.711 nan 8.290 nan 0.000 0.561 61 L N 0.108 121.206 121.223 -0.207 0.000 2.042 61 L HA -0.098 4.241 4.340 -0.000 0.000 0.210 61 L C 3.074 179.827 176.870 -0.196 0.000 1.076 61 L CA 1.564 56.153 54.840 -0.418 0.000 0.749 61 L CB -0.159 41.678 42.059 -0.369 0.000 0.893 61 L HN 0.752 nan 8.230 nan 0.000 0.432 62 R N -0.888 119.533 120.500 -0.131 0.000 2.091 62 R HA -0.167 4.173 4.340 -0.000 0.000 0.238 62 R C 2.090 178.372 176.300 -0.030 0.000 1.136 62 R CA 1.862 57.916 56.100 -0.076 0.000 0.959 62 R CB -0.149 30.108 30.300 -0.070 0.000 0.856 62 R HN 0.243 nan 8.270 nan 0.000 0.437 63 V N 0.634 120.535 119.914 -0.023 0.000 2.323 63 V HA -0.204 3.916 4.120 -0.000 0.000 0.244 63 V C 1.945 178.030 176.094 -0.015 0.000 1.041 63 V CA 1.751 64.047 62.300 -0.007 0.000 1.025 63 V CB -0.686 31.144 31.823 0.013 0.000 0.656 63 V HN 0.327 nan 8.190 nan 0.000 0.451 64 F N 2.490 122.349 119.950 -0.151 0.000 2.027 64 F HA -0.324 4.203 4.527 -0.001 0.000 0.297 64 F C 2.793 178.513 175.800 -0.134 0.000 1.129 64 F CA 2.408 60.296 58.000 -0.187 0.000 1.195 64 F CB -0.753 38.069 39.000 -0.298 0.000 0.960 64 F HN 0.245 nan 8.300 nan 0.000 0.485 65 S N 0.635 116.231 115.700 -0.173 0.000 2.419 65 S HA -0.155 4.315 4.470 -0.000 0.000 0.235 65 S C 2.170 176.700 174.600 -0.117 0.000 1.019 65 S CA 0.892 59.009 58.200 -0.138 0.000 0.982 65 S CB -1.302 62.042 63.200 0.239 0.000 0.789 65 S HN 0.577 nan 8.310 nan 0.000 0.490 66 A N 2.808 125.581 122.820 -0.079 0.000 1.873 66 A HA -0.028 4.291 4.320 -0.000 0.000 0.215 66 A C 2.236 179.744 177.584 -0.126 0.000 1.186 66 A CA 1.290 53.290 52.037 -0.062 0.000 0.616 66 A CB -0.504 18.480 19.000 -0.027 0.000 0.823 66 A HN 0.381 nan 8.150 nan 0.000 0.442 67 K N 0.235 120.526 120.400 -0.181 0.000 2.059 67 K HA -0.121 4.199 4.320 -0.000 0.000 0.212 67 K C 1.182 177.650 176.600 -0.220 0.000 1.050 67 K CA 0.670 56.839 56.287 -0.197 0.000 0.927 67 K CB -1.132 31.217 32.500 -0.250 0.000 0.714 67 K HN 0.482 nan 8.250 nan 0.000 0.447 84 E N 0.970 121.243 120.200 0.121 0.000 2.175 84 E HA 0.088 4.438 4.350 -0.000 0.000 0.195 84 E C 1.832 178.514 176.600 0.136 0.000 0.934 84 E CA 0.838 57.306 56.400 0.113 0.000 0.870 84 E CB -0.036 29.708 29.700 0.074 0.000 0.838 84 E HN 0.396 nan 8.360 nan 0.000 0.474 85 A N 1.821 124.723 122.820 0.136 0.000 1.892 85 A HA -0.222 4.098 4.320 -0.000 0.000 0.218 85 A C 2.071 179.776 177.584 0.201 0.000 1.188 85 A CA 1.595 53.720 52.037 0.147 0.000 0.631 85 A CB -1.012 18.060 19.000 0.120 0.000 0.822 85 A HN 0.253 nan 8.150 nan 0.000 0.447 86 F N 1.253 121.249 119.950 0.076 0.000 2.091 86 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 86 F C 2.057 177.974 175.800 0.195 0.000 1.103 86 F CA 2.320 60.382 58.000 0.103 0.000 1.228 86 F CB -0.270 38.757 39.000 0.045 0.000 0.984 86 F HN 0.448 nan 8.300 nan 0.000 0.477 87 D N -0.267 120.235 120.400 0.171 0.000 2.144 87 D HA -0.212 4.428 4.640 -0.000 0.000 0.199 87 D C 1.551 177.828 176.300 -0.039 0.000 0.984 87 D CA 1.704 55.726 54.000 0.036 0.000 0.834 87 D CB -0.248 40.606 40.800 0.089 0.000 0.955 87 D HN 0.403 nan 8.370 nan 0.000 0.465 88 D N -0.436 119.984 120.400 0.033 0.000 2.194 88 D HA -0.099 4.541 4.640 -0.000 0.000 0.204 88 D C 1.930 178.284 176.300 0.090 0.000 0.964 88 D CA 0.162 54.177 54.000 0.026 0.000 0.846 88 D CB -0.349 40.516 40.800 0.110 0.000 0.962 88 D HN 0.322 nan 8.370 nan 0.000 0.490 89 F N 1.813 121.748 119.950 -0.026 0.000 2.091 89 F HA -0.232 4.295 4.527 -0.000 0.000 0.299 89 F C 2.004 177.741 175.800 -0.105 0.000 1.103 89 F CA 1.038 59.020 58.000 -0.028 0.000 1.228 89 F CB -0.353 38.598 39.000 -0.081 0.000 0.984 89 F HN -0.120 nan 8.300 nan 0.000 0.477 90 L N 0.765 121.746 121.223 -0.405 0.000 2.275 90 L HA -0.038 4.302 4.340 -0.000 0.000 0.215 90 L C 2.393 179.033 176.870 -0.383 0.000 1.119 90 L CA 1.438 55.944 54.840 -0.555 0.000 0.790 90 L CB -0.670 41.146 42.059 -0.405 0.000 0.919 90 L HN 0.109 nan 8.230 nan 0.000 0.443 91 R N -2.264 118.054 120.500 -0.304 0.000 2.080 91 R HA -0.051 4.289 4.340 -0.000 0.000 0.222 91 R C 1.994 178.101 176.300 -0.323 0.000 1.107 91 R CA 1.363 57.268 56.100 -0.326 0.000 0.980 91 R CB -0.314 29.746 30.300 -0.400 0.000 0.879 91 R HN 0.374 nan 8.270 nan 0.000 0.439 92 Y N 0.177 120.381 120.300 -0.160 0.000 2.519 92 Y HA 0.042 4.591 4.550 -0.000 0.000 0.287 92 Y C 1.911 177.718 175.900 -0.155 0.000 1.128 92 Y CA 0.543 58.572 58.100 -0.118 0.000 1.282 92 Y CB 0.486 38.907 38.460 -0.065 0.000 1.027 92 Y HN -0.184 nan 8.280 nan 0.000 0.551 93 K N -0.388 119.907 120.400 -0.175 0.000 2.358 93 K HA 0.082 4.401 4.320 -0.000 0.000 0.200 93 K C 1.577 178.068 176.600 -0.182 0.000 1.030 93 K CA 0.779 56.936 56.287 -0.216 0.000 1.097 93 K CB 0.243 32.458 32.500 -0.475 0.000 0.862 93 K HN 0.353 nan 8.250 nan 0.000 0.534 94 T N -0.013 114.428 114.554 -0.189 0.000 2.569 94 T HA -0.112 4.238 4.350 -0.000 0.000 0.263 94 T C 1.407 176.084 174.700 -0.038 0.000 1.074 94 T CA 0.742 62.760 62.100 -0.137 0.000 1.176 94 T CB 0.119 68.911 68.868 -0.127 0.000 0.863 94 T HN 0.100 nan 8.240 nan 0.000 0.410 95 R N -0.603 119.892 120.500 -0.008 0.000 1.626 95 R HA 0.084 4.423 4.340 -0.000 0.000 0.053 95 R C -0.739 175.580 176.300 0.031 0.000 0.775 95 R CA 0.591 56.715 56.100 0.039 0.000 3.200 95 R CB -0.592 29.748 30.300 0.068 0.000 0.763 95 R HN 0.606 nan 8.270 nan 0.000 0.571 96 I N 1.662 122.238 120.570 0.010 0.000 7.439 96 I HA -0.146 4.024 4.170 -0.000 0.000 0.126 96 I C -2.558 173.569 176.117 0.017 0.000 1.840 96 I CA -0.396 60.910 61.300 0.010 0.000 2.037 96 I CB -0.487 37.525 38.000 0.020 0.000 3.653 96 I HN -0.070 nan 8.210 nan 0.000 0.169 97 P HA 0.246 nan 4.420 nan 0.000 0.269 97 P C -0.586 176.725 177.300 0.018 0.000 1.217 97 P CA -0.133 62.973 63.100 0.009 0.000 0.783 97 P CB 0.745 32.441 31.700 -0.006 0.000 0.898 98 V N 3.166 123.093 119.914 0.022 0.000 2.656 98 V HA 0.512 4.632 4.120 -0.000 0.000 0.307 98 V C 0.056 176.161 176.094 0.018 0.000 1.051 98 V CA -0.429 61.889 62.300 0.029 0.000 0.893 98 V CB 1.952 33.803 31.823 0.047 0.000 0.999 98 V HN 0.469 nan 8.190 nan 0.000 0.426 99 R N 1.695 122.212 120.500 0.028 0.000 2.795 99 R HA 0.922 5.262 4.340 -0.000 0.000 0.275 99 R C -0.014 176.315 176.300 0.048 0.000 0.981 99 R CA -0.112 56.012 56.100 0.039 0.000 0.917 99 R CB 2.194 32.557 30.300 0.105 0.000 1.202 99 R HN 1.039 nan 8.270 nan 0.000 0.469 100 G N -0.577 108.253 108.800 0.049 0.000 2.488 100 G HA2 0.635 4.594 3.960 -0.000 0.000 0.301 100 G HA3 0.635 4.594 3.960 -0.000 0.000 0.301 100 G C -1.903 173.008 174.900 0.018 0.000 1.339 100 G CA -0.126 44.990 45.100 0.027 0.000 0.803 100 G HN 0.636 nan 8.290 nan 0.000 0.482 101 A N -0.505 122.298 122.820 -0.028 0.000 2.422 101 A HA 0.765 5.085 4.320 -0.000 0.000 0.302 101 A C -0.824 176.618 177.584 -0.236 0.000 1.041 101 A CA -0.575 51.416 52.037 -0.076 0.000 0.708 101 A CB 1.175 20.198 19.000 0.038 0.000 1.257 101 A HN 0.739 nan 8.150 nan 0.000 0.414 102 I N 3.095 123.404 120.570 -0.435 0.000 2.281 102 I HA 0.188 4.358 4.170 -0.000 0.000 0.293 102 I C -0.067 175.908 176.117 -0.236 0.000 1.085 102 I CA 0.356 61.317 61.300 -0.565 0.000 1.257 102 I CB 0.582 38.055 38.000 -0.878 0.000 1.430 102 I HN 0.577 nan 8.210 nan 0.000 0.489 103 M N 7.184 126.720 119.600 -0.107 0.000 2.144 103 M HA 0.490 4.970 4.480 -0.000 0.000 0.356 103 M C -0.546 175.810 176.300 0.094 0.000 1.217 103 M CA -0.160 55.129 55.300 -0.017 0.000 1.087 103 M CB 1.232 33.798 32.600 -0.057 0.000 1.609 103 M HN 0.435 nan 8.290 nan 0.000 0.467 104 L N 0.878 122.207 121.223 0.176 0.000 2.286 104 L HA 0.403 4.743 4.340 -0.000 0.000 0.265 104 L C 0.758 177.813 176.870 0.308 0.000 1.012 104 L CA -0.775 54.223 54.840 0.264 0.000 0.818 104 L CB 1.597 43.758 42.059 0.171 0.000 1.337 104 L HN 0.605 nan 8.230 nan 0.000 0.438 105 D N 0.416 120.943 120.400 0.211 0.000 2.096 105 D HA -0.135 4.505 4.640 -0.000 0.000 0.200 105 D C 1.312 177.634 176.300 0.037 0.000 0.980 105 D CA 2.391 56.404 54.000 0.023 0.000 0.860 105 D CB 0.354 41.122 40.800 -0.052 0.000 1.005 105 D HN 0.555 nan 8.370 nan 0.000 0.449 106 M N -2.742 116.892 119.600 0.056 0.000 1.516 106 M HA -0.176 4.304 4.480 -0.000 0.000 0.191 106 M C 0.815 177.137 176.300 0.037 0.000 0.767 106 M CA 1.567 56.894 55.300 0.045 0.000 0.725 106 M CB -0.995 31.609 32.600 0.008 0.000 1.889 106 M HN 0.005 nan 8.290 nan 0.000 0.688 107 S N 1.025 116.732 115.700 0.012 0.000 2.562 107 S HA 0.256 4.726 4.470 -0.000 0.000 0.221 107 S C 1.033 175.664 174.600 0.052 0.000 0.975 107 S CA 0.634 58.844 58.200 0.017 0.000 0.918 107 S CB -0.648 62.545 63.200 -0.012 0.000 0.772 107 S HN 0.679 nan 8.310 nan 0.000 0.531 108 M N 0.290 119.938 119.600 0.081 0.000 2.302 108 M HA -0.243 4.236 4.480 -0.000 0.000 0.200 108 M C 0.554 176.913 176.300 0.097 0.000 0.366 108 M CA 0.712 56.092 55.300 0.133 0.000 0.440 108 M CB -1.727 30.992 32.600 0.199 0.000 1.475 108 M HN 0.488 nan 8.290 nan 0.000 0.905 109 Q N -1.042 118.780 119.800 0.038 0.000 2.245 109 Q HA 0.225 4.565 4.340 -0.000 0.000 0.236 109 Q C 0.170 176.146 176.000 -0.041 0.000 0.842 109 Q CA 0.362 56.155 55.803 -0.017 0.000 0.945 109 Q CB 0.891 29.612 28.738 -0.029 0.000 1.122 109 Q HN 0.641 nan 8.270 nan 0.000 0.506 110 Q N -0.146 119.674 119.800 0.034 0.000 2.451 110 Q HA 0.580 4.920 4.340 -0.000 0.000 0.281 110 Q C -1.064 175.145 176.000 0.348 0.000 1.099 110 Q CA -0.827 55.063 55.803 0.145 0.000 0.806 110 Q CB 2.793 31.600 28.738 0.115 0.000 1.419 110 Q HN 0.250 nan 8.270 nan 0.000 0.427 111 C N -1.937 117.607 119.300 0.406 0.000 3.171 111 C HA 0.855 5.314 4.460 -0.000 0.000 0.308 111 C C -0.595 174.453 174.990 0.096 0.000 1.334 111 C CA -0.819 58.383 59.018 0.307 0.000 1.473 111 C CB 0.651 28.546 27.740 0.259 0.000 1.866 111 C HN 0.617 nan 8.230 nan 0.000 0.465 112 V N 2.466 122.247 119.914 -0.222 0.000 2.407 112 V HA 0.539 4.659 4.120 -0.000 0.000 0.278 112 V C 0.037 176.036 176.094 -0.158 0.000 1.037 112 V CA -0.069 61.928 62.300 -0.505 0.000 0.900 112 V CB 1.008 32.310 31.823 -0.868 0.000 0.983 112 V HN 0.770 nan 8.190 nan 0.000 0.459 113 L N 4.970 126.154 121.223 -0.066 0.000 2.341 113 L HA 0.777 5.116 4.340 -0.000 0.000 0.267 113 L C -0.677 176.347 176.870 0.256 0.000 1.009 113 L CA -0.930 53.946 54.840 0.060 0.000 0.819 113 L CB 2.258 44.306 42.059 -0.018 0.000 1.323 113 L HN 0.309 nan 8.230 nan 0.000 0.425 114 V N 1.261 121.267 119.914 0.154 0.000 2.864 114 V HA 0.571 4.690 4.120 -0.000 0.000 0.314 114 V C -0.318 175.596 176.094 -0.300 0.000 1.073 114 V CA -0.639 61.635 62.300 -0.043 0.000 0.956 114 V CB 2.400 34.160 31.823 -0.105 0.000 1.023 114 V HN 0.711 nan 8.190 nan 0.000 0.435 124 G N 1.240 109.987 108.800 -0.088 0.000 2.698 124 G HA2 0.690 4.650 3.960 -0.000 0.000 0.293 124 G HA3 0.690 4.650 3.960 -0.000 0.000 0.293 124 G C -1.503 173.271 174.900 -0.210 0.000 1.437 124 G CA -1.074 43.889 45.100 -0.228 0.000 0.852 124 G HN 0.282 nan 8.290 nan 0.000 0.499 125 F N 1.569 121.477 119.950 -0.070 0.000 2.563 125 F HA 0.243 4.770 4.527 -0.001 0.000 0.363 125 F C -1.170 174.564 175.800 -0.111 0.000 1.123 125 F CA -1.061 56.865 58.000 -0.122 0.000 1.307 125 F CB 0.803 39.676 39.000 -0.210 0.000 1.115 125 F HN 0.087 nan 8.300 nan 0.000 0.592 126 P HA 0.101 nan 4.420 nan 0.000 0.267 126 P C -1.119 176.199 177.300 0.030 0.000 1.209 126 P CA -0.076 63.035 63.100 0.019 0.000 0.763 126 P CB 0.767 32.462 31.700 -0.008 0.000 0.816 127 K N 1.439 121.851 120.400 0.020 0.000 2.685 127 K HA 0.768 5.088 4.320 -0.000 0.000 0.290 127 K C -1.321 175.291 176.600 0.020 0.000 1.018 127 K CA -1.005 55.296 56.287 0.024 0.000 0.860 127 K CB 0.992 33.506 32.500 0.023 0.000 1.498 127 K HN 0.530 nan 8.250 nan 0.000 0.390 128 G N 0.856 109.672 108.800 0.026 0.000 2.488 128 G HA2 0.338 4.298 3.960 -0.000 0.000 0.301 128 G HA3 0.338 4.298 3.960 -0.000 0.000 0.301 128 G C -1.815 173.102 174.900 0.027 0.000 1.339 128 G CA -1.117 43.997 45.100 0.023 0.000 0.803 128 G HN 0.448 nan 8.290 nan 0.000 0.482 129 K N 0.059 120.474 120.400 0.025 0.000 2.270 129 K HA 0.389 4.709 4.320 -0.000 0.000 0.276 129 K C 0.358 176.971 176.600 0.023 0.000 1.023 129 K CA -0.282 56.020 56.287 0.025 0.000 0.955 129 K CB 1.928 34.443 32.500 0.025 0.000 0.975 129 K HN 0.430 nan 8.250 nan 0.000 0.471 130 I N 2.212 122.794 120.570 0.020 0.000 2.696 130 I HA -0.050 4.120 4.170 -0.000 0.000 0.284 130 I C -0.135 175.990 176.117 0.013 0.000 1.129 130 I CA 0.048 61.358 61.300 0.017 0.000 1.410 130 I CB 0.599 38.606 38.000 0.012 0.000 1.399 130 I HN 0.571 nan 8.210 nan 0.000 0.579 131 D N 6.459 126.866 120.400 0.012 0.000 2.312 131 D HA 0.193 4.832 4.640 -0.000 0.000 0.248 131 D C -0.364 175.938 176.300 0.004 0.000 1.086 131 D CA -0.354 53.653 54.000 0.010 0.000 0.948 131 D CB 0.925 41.732 40.800 0.011 0.000 1.162 131 D HN 0.369 nan 8.370 nan 0.000 0.446 132 K N 0.831 121.234 120.400 0.004 0.000 2.524 132 K HA -0.100 4.220 4.320 -0.000 0.000 0.279 132 K C -0.358 176.241 176.600 -0.003 0.000 0.993 132 K CA 0.303 56.589 56.287 -0.001 0.000 1.030 132 K CB 0.214 32.716 32.500 0.004 0.000 0.891 132 K HN 0.318 nan 8.250 nan 0.000 0.488 133 D N 1.435 121.831 120.400 -0.008 0.000 2.811 133 D HA -0.216 4.424 4.640 -0.000 0.000 0.231 133 D C -0.381 175.914 176.300 -0.007 0.000 1.157 133 D CA 1.366 55.361 54.000 -0.008 0.000 0.716 133 D CB -0.656 40.140 40.800 -0.006 0.000 1.077 133 D HN 0.717 nan 8.370 nan 0.000 0.428 134 E N -0.922 119.274 120.200 -0.007 0.000 2.299 134 E HA 0.553 4.902 4.350 -0.000 0.000 0.265 134 E C -0.714 175.882 176.600 -0.008 0.000 0.911 134 E CA -0.679 55.716 56.400 -0.007 0.000 0.789 134 E CB 1.625 31.323 29.700 -0.003 0.000 1.246 134 E HN -0.097 nan 8.360 nan 0.000 0.427 135 S N 1.516 117.210 115.700 -0.011 0.000 2.617 135 S HA 0.051 4.521 4.470 -0.000 0.000 0.269 135 S C 0.257 174.857 174.600 -0.001 0.000 1.292 135 S CA -0.651 57.542 58.200 -0.011 0.000 1.010 135 S CB 0.993 64.178 63.200 -0.025 0.000 0.944 135 S HN 0.592 nan 8.310 nan 0.000 0.536 136 D N 1.489 121.897 120.400 0.013 0.000 2.126 136 D HA -0.132 4.508 4.640 -0.000 0.000 0.190 136 D C 1.943 178.280 176.300 0.061 0.000 1.001 136 D CA 1.216 55.254 54.000 0.062 0.000 0.841 136 D CB -0.394 40.466 40.800 0.100 0.000 0.949 136 D HN 0.279 nan 8.370 nan 0.000 0.446 137 V N 1.224 121.099 119.914 -0.064 0.000 2.453 137 V HA -0.168 3.952 4.120 -0.000 0.000 0.247 137 V C 1.792 177.796 176.094 -0.150 0.000 1.048 137 V CA 1.561 63.703 62.300 -0.263 0.000 1.049 137 V CB -0.352 31.293 31.823 -0.296 0.000 0.672 137 V HN 0.023 nan 8.190 nan 0.000 0.457 138 D N -0.743 119.610 120.400 -0.079 0.000 2.144 138 D HA -0.160 4.480 4.640 -0.000 0.000 0.200 138 D C 2.159 178.446 176.300 -0.021 0.000 0.978 138 D CA 1.494 55.462 54.000 -0.053 0.000 0.833 138 D CB -0.620 40.156 40.800 -0.040 0.000 0.961 138 D HN 0.488 nan 8.370 nan 0.000 0.470 139 C N 1.089 120.389 119.300 -0.000 0.000 2.398 139 C HA -0.128 4.331 4.460 -0.000 0.000 0.276 139 C C 2.834 177.848 174.990 0.041 0.000 1.222 139 C CA 1.697 60.730 59.018 0.025 0.000 1.746 139 C CB -1.062 26.700 27.740 0.037 0.000 2.039 139 C HN 0.330 nan 8.230 nan 0.000 0.470 140 A N -0.158 122.694 122.820 0.054 0.000 1.930 140 A HA -0.007 4.312 4.320 -0.000 0.000 0.217 140 A C 2.074 179.686 177.584 0.047 0.000 1.175 140 A CA 1.749 53.835 52.037 0.082 0.000 0.627 140 A CB -0.650 18.457 19.000 0.179 0.000 0.815 140 A HN 0.673 nan 8.150 nan 0.000 0.443 141 I N -1.061 119.507 120.570 -0.002 0.000 2.226 141 I HA -0.232 3.937 4.170 -0.000 0.000 0.245 141 I C 2.716 178.863 176.117 0.050 0.000 1.100 141 I CA 1.541 62.839 61.300 -0.004 0.000 1.374 141 I CB -0.235 37.726 38.000 -0.065 0.000 1.057 141 I HN 0.330 nan 8.210 nan 0.000 0.413 142 R N 0.624 121.153 120.500 0.048 0.000 2.066 142 R HA -0.150 4.189 4.340 -0.000 0.000 0.232 142 R C 2.202 178.574 176.300 0.120 0.000 1.131 142 R CA 1.255 57.410 56.100 0.092 0.000 0.955 142 R CB -0.005 30.329 30.300 0.056 0.000 0.851 142 R HN 0.255 nan 8.270 nan 0.000 0.432 143 E N 0.142 120.391 120.200 0.082 0.000 2.106 143 E HA -0.126 4.224 4.350 -0.000 0.000 0.192 143 E C 2.040 178.686 176.600 0.077 0.000 0.984 143 E CA 1.021 57.461 56.400 0.066 0.000 0.806 143 E CB -0.069 29.661 29.700 0.050 0.000 0.750 143 E HN 0.188 nan 8.360 nan 0.000 0.458 144 V N 0.775 120.754 119.914 0.107 0.000 2.358 144 V HA -0.241 3.878 4.120 -0.000 0.000 0.246 144 V C 2.184 178.392 176.094 0.190 0.000 1.047 144 V CA 1.634 64.017 62.300 0.137 0.000 1.035 144 V CB -0.608 31.319 31.823 0.173 0.000 0.658 144 V HN 0.220 nan 8.190 nan 0.000 0.452 145 Y N 1.425 121.764 120.300 0.065 0.000 2.133 145 Y HA -0.189 4.360 4.550 -0.001 0.000 0.287 145 Y C 2.537 178.471 175.900 0.058 0.000 1.134 145 Y CA 1.945 60.082 58.100 0.061 0.000 1.133 145 Y CB -0.351 38.116 38.460 0.010 0.000 0.987 145 Y HN 0.340 nan 8.280 nan 0.000 0.502 146 E N -0.166 120.034 120.200 -0.000 0.000 2.171 146 E HA -0.237 4.113 4.350 -0.000 0.000 0.197 146 E C 1.908 178.460 176.600 -0.081 0.000 0.997 146 E CA 1.677 58.028 56.400 -0.082 0.000 0.810 146 E CB -0.095 29.608 29.700 0.006 0.000 0.738 146 E HN 0.673 nan 8.360 nan 0.000 0.467 147 E N -0.828 119.352 120.200 -0.034 0.000 2.216 147 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 147 E C 1.919 178.493 176.600 -0.042 0.000 0.973 147 E CA 1.352 57.728 56.400 -0.041 0.000 0.851 147 E CB 0.441 30.122 29.700 -0.032 0.000 0.804 147 E HN 0.257 nan 8.360 nan 0.000 0.477 148 T N -4.027 110.532 114.554 0.009 0.000 2.959 148 T HA 0.276 4.625 4.350 -0.000 0.000 0.254 148 T C 1.553 176.406 174.700 0.255 0.000 1.003 148 T CA 0.495 62.650 62.100 0.091 0.000 0.950 148 T CB 0.943 69.830 68.868 0.032 0.000 1.090 148 T HN 0.203 nan 8.240 nan 0.000 0.503 149 G N 1.369 110.213 108.800 0.073 0.000 2.148 149 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.254 149 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.254 149 G C -0.199 174.853 174.900 0.253 0.000 0.981 149 G CA 0.220 45.306 45.100 -0.023 0.000 0.670 149 G HN 0.729 nan 8.290 nan 0.000 0.528 150 F N 1.623 121.730 119.950 0.262 0.000 2.427 150 F HA 0.626 5.152 4.527 -0.001 0.000 0.346 150 F C -0.247 175.758 175.800 0.341 0.000 1.120 150 F CA -1.880 56.288 58.000 0.281 0.000 1.033 150 F CB 1.685 40.887 39.000 0.337 0.000 1.126 150 F HN -0.015 nan 8.300 nan 0.000 0.462 151 D N 5.374 125.488 120.400 -0.477 0.000 2.380 151 D HA 0.115 4.755 4.640 -0.000 0.000 0.230 151 D C 0.661 176.492 176.300 -0.781 0.000 1.154 151 D CA -0.345 53.375 54.000 -0.466 0.000 0.859 151 D CB 0.629 41.187 40.800 -0.404 0.000 1.045 151 D HN 0.695 nan 8.370 nan 0.000 0.495 152 C N 1.989 121.058 119.300 -0.386 0.000 2.754 152 C HA 0.240 4.700 4.460 -0.000 0.000 0.276 152 C C 2.151 177.087 174.990 -0.090 0.000 1.264 152 C CA -0.337 58.600 59.018 -0.136 0.000 1.700 152 C CB -1.163 26.698 27.740 0.202 0.000 1.885 152 C HN 0.483 nan 8.230 nan 0.000 0.607 153 S N 2.794 118.406 115.700 -0.148 0.000 2.390 153 S HA -0.263 4.207 4.470 -0.000 0.000 0.234 153 S C 2.114 176.665 174.600 -0.083 0.000 1.063 153 S CA 2.522 60.650 58.200 -0.121 0.000 1.108 153 S CB -0.604 62.508 63.200 -0.146 0.000 0.975 153 S HN 1.002 nan 8.310 nan 0.000 0.442 154 S N 1.407 117.059 115.700 -0.080 0.000 2.561 154 S HA 0.039 4.509 4.470 -0.000 0.000 0.225 154 S C 1.394 175.998 174.600 0.006 0.000 0.977 154 S CA 0.099 58.276 58.200 -0.038 0.000 0.926 154 S CB -0.124 63.052 63.200 -0.039 0.000 0.769 154 S HN 0.616 nan 8.310 nan 0.000 0.533 155 R N -0.156 120.361 120.500 0.028 0.000 2.513 155 R HA 0.446 4.786 4.340 -0.000 0.000 0.245 155 R C 0.555 176.893 176.300 0.064 0.000 0.908 155 R CA -0.368 55.774 56.100 0.070 0.000 1.023 155 R CB -0.417 29.962 30.300 0.132 0.000 1.338 155 R HN 0.441 nan 8.270 nan 0.000 0.575 156 I N 3.342 123.927 120.570 0.025 0.000 2.710 156 I HA -0.009 4.161 4.170 -0.000 0.000 0.286 156 I C -0.499 175.608 176.117 -0.016 0.000 1.181 156 I CA 0.288 61.581 61.300 -0.011 0.000 1.430 156 I CB 0.495 38.430 38.000 -0.109 0.000 1.367 156 I HN 0.036 nan 8.210 nan 0.000 0.577 157 N N 9.225 127.946 118.700 0.036 0.000 2.483 157 N HA 0.367 5.106 4.740 -0.000 0.000 0.267 157 N C -2.019 173.584 175.510 0.155 0.000 0.998 157 N CA -2.060 51.043 53.050 0.088 0.000 0.918 157 N CB 1.974 40.546 38.487 0.141 0.000 1.215 157 N HN 0.324 nan 8.380 nan 0.000 0.500 158 P HA -0.064 nan 4.420 nan 0.000 0.223 158 P C 0.233 177.841 177.300 0.514 0.000 1.144 158 P CA 1.004 64.251 63.100 0.243 0.000 0.783 158 P CB 0.510 32.283 31.700 0.121 0.000 0.771 159 N N -0.238 118.676 118.700 0.355 0.000 2.353 159 N HA 0.006 4.745 4.740 -0.000 0.000 0.185 159 N C 0.234 175.776 175.510 0.054 0.000 1.098 159 N CA 0.583 53.796 53.050 0.272 0.000 0.872 159 N CB 0.241 38.818 38.487 0.150 0.000 0.970 159 N HN 0.295 nan 8.380 nan 0.000 0.467 160 E N 1.071 121.396 120.200 0.208 0.000 2.101 160 E HA 0.313 4.663 4.350 -0.000 0.000 0.260 160 E C -0.599 176.032 176.600 0.052 0.000 0.897 160 E CA -0.485 55.967 56.400 0.087 0.000 0.744 160 E CB 0.577 30.426 29.700 0.248 0.000 1.140 160 E HN 0.165 nan 8.360 nan 0.000 0.419 161 F N -0.694 119.194 119.950 -0.104 0.000 2.741 161 F HA 0.575 5.102 4.527 -0.001 0.000 0.311 161 F C -1.257 174.415 175.800 -0.213 0.000 1.149 161 F CA -1.369 56.461 58.000 -0.284 0.000 0.930 161 F CB 0.984 39.714 39.000 -0.450 0.000 1.312 161 F HN 0.044 nan 8.300 nan 0.000 0.450 162 I N 1.999 122.611 120.570 0.070 0.000 2.354 162 I HA 0.249 4.418 4.170 -0.000 0.000 0.286 162 I C -1.030 175.257 176.117 0.284 0.000 1.007 162 I CA -0.312 61.102 61.300 0.190 0.000 1.167 162 I CB 1.262 39.389 38.000 0.212 0.000 1.320 162 I HN 0.568 nan 8.210 nan 0.000 0.458 163 D N 9.392 129.991 120.400 0.331 0.000 2.280 163 D HA 0.553 5.193 4.640 -0.000 0.000 0.236 163 D C -0.947 175.438 176.300 0.142 0.000 1.082 163 D CA -0.325 53.780 54.000 0.174 0.000 0.834 163 D CB 1.166 42.045 40.800 0.131 0.000 1.100 163 D HN 0.522 nan 8.370 nan 0.000 0.486 164 M N 0.601 120.268 119.600 0.111 0.000 2.484 164 M HA 0.401 4.880 4.480 -0.000 0.000 0.289 164 M C -1.202 175.120 176.300 0.036 0.000 1.206 164 M CA -0.835 54.489 55.300 0.039 0.000 0.892 164 M CB 2.238 34.798 32.600 -0.065 0.000 1.712 164 M HN -0.144 nan 8.290 nan 0.000 0.462 165 T N 3.337 117.910 114.554 0.032 0.000 2.767 165 T HA 0.657 5.007 4.350 -0.000 0.000 0.288 165 T C -0.517 174.205 174.700 0.036 0.000 0.963 165 T CA -0.282 61.845 62.100 0.045 0.000 1.019 165 T CB 0.348 69.253 68.868 0.061 0.000 0.923 165 T HN 0.529 nan 8.240 nan 0.000 0.468 166 I N 3.684 124.283 120.570 0.049 0.000 2.410 166 I HA 0.421 4.591 4.170 -0.000 0.000 0.286 166 I C 0.358 176.523 176.117 0.079 0.000 1.009 166 I CA -0.874 60.456 61.300 0.050 0.000 1.111 166 I CB 1.361 39.390 38.000 0.048 0.000 1.262 166 I HN 0.475 nan 8.210 nan 0.000 0.443 167 R N 4.728 125.277 120.500 0.082 0.000 3.416 167 R HA -0.209 4.130 4.340 -0.000 0.000 0.263 167 R C 0.853 177.243 176.300 0.150 0.000 1.053 167 R CA 0.894 57.074 56.100 0.133 0.000 0.705 167 R CB -1.809 28.578 30.300 0.145 0.000 1.124 167 R HN 1.167 nan 8.270 nan 0.000 0.444 168 G N -1.444 107.412 108.800 0.094 0.000 2.184 168 G HA2 -0.405 3.554 3.960 -0.000 0.000 0.264 168 G HA3 -0.405 3.554 3.960 -0.000 0.000 0.264 168 G C 0.016 174.971 174.900 0.092 0.000 0.975 168 G CA 0.486 45.645 45.100 0.099 0.000 0.642 168 G HN 0.569 nan 8.290 nan 0.000 0.536 169 Q N 0.729 120.583 119.800 0.090 0.000 2.400 169 Q HA 0.346 4.686 4.340 -0.000 0.000 0.255 169 Q C 0.274 176.311 176.000 0.062 0.000 1.008 169 Q CA -0.762 55.086 55.803 0.074 0.000 0.841 169 Q CB 0.241 29.029 28.738 0.084 0.000 1.220 169 Q HN 0.375 nan 8.270 nan 0.000 0.474 170 N N 2.944 121.671 118.700 0.044 0.000 2.412 170 N HA 0.018 4.758 4.740 -0.000 0.000 0.258 170 N C -1.270 174.263 175.510 0.039 0.000 1.236 170 N CA 0.440 53.510 53.050 0.033 0.000 0.882 170 N CB 0.664 39.156 38.487 0.008 0.000 1.066 170 N HN 0.300 nan 8.380 nan 0.000 0.465 171 V N 4.365 124.314 119.914 0.058 0.000 2.577 171 V HA 0.422 4.541 4.120 -0.000 0.000 0.303 171 V C -0.014 176.113 176.094 0.054 0.000 1.042 171 V CA -0.798 61.554 62.300 0.088 0.000 0.872 171 V CB 1.720 33.668 31.823 0.207 0.000 0.998 171 V HN 0.647 nan 8.190 nan 0.000 0.423 172 R N 4.622 125.084 120.500 -0.063 0.000 2.451 172 R HA 0.694 5.033 4.340 -0.000 0.000 0.307 172 R C -1.821 174.272 176.300 -0.346 0.000 0.965 172 R CA -0.604 55.353 56.100 -0.239 0.000 0.865 172 R CB 1.332 31.367 30.300 -0.443 0.000 1.174 172 R HN 0.729 nan 8.270 nan 0.000 0.455 173 L N 5.635 126.639 121.223 -0.364 0.000 2.316 173 L HA 0.410 4.750 4.340 -0.000 0.000 0.280 173 L C -0.832 175.787 176.870 -0.418 0.000 1.006 173 L CA -0.948 53.635 54.840 -0.428 0.000 0.836 173 L CB 1.166 42.820 42.059 -0.674 0.000 1.221 173 L HN 0.586 nan 8.230 nan 0.000 0.418 174 Y N 3.462 123.685 120.300 -0.128 0.000 2.526 174 Y HA 0.129 4.679 4.550 -0.000 0.000 0.330 174 Y C 0.532 176.299 175.900 -0.223 0.000 1.156 174 Y CA -0.257 57.795 58.100 -0.079 0.000 1.419 174 Y CB 0.762 39.209 38.460 -0.021 0.000 1.250 174 Y HN 0.458 nan 8.280 nan 0.000 0.540 175 I N 4.875 125.314 120.570 -0.218 0.000 2.325 175 I HA 0.429 4.599 4.170 -0.000 0.000 0.291 175 I C -0.981 175.008 176.117 -0.213 0.000 1.019 175 I CA -0.269 60.777 61.300 -0.424 0.000 1.302 175 I CB 0.083 37.495 38.000 -0.979 0.000 1.401 175 I HN 0.447 nan 8.210 nan 0.000 0.485 176 I N 9.796 130.310 120.570 -0.094 0.000 2.495 176 I HA 0.435 4.605 4.170 -0.000 0.000 0.277 176 I C -2.392 173.781 176.117 0.093 0.000 1.045 176 I CA -1.576 59.755 61.300 0.051 0.000 1.135 176 I CB 1.242 39.307 38.000 0.107 0.000 1.241 176 I HN 0.485 nan 8.210 nan 0.000 0.469 177 P HA 0.359 nan 4.420 nan 0.000 0.284 177 P C 0.612 178.013 177.300 0.168 0.000 1.287 177 P CA -0.206 63.003 63.100 0.182 0.000 0.824 177 P CB 1.494 33.351 31.700 0.263 0.000 1.180 178 G N -0.482 108.406 108.800 0.147 0.000 2.143 178 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.248 178 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.248 178 G C 0.031 175.002 174.900 0.119 0.000 0.991 178 G CA -0.399 44.768 45.100 0.113 0.000 0.689 178 G HN 0.430 nan 8.290 nan 0.000 0.522 179 I N 1.508 122.171 120.570 0.155 0.000 2.496 179 I HA 0.327 4.497 4.170 -0.000 0.000 0.285 179 I C 1.226 177.428 176.117 0.140 0.000 1.080 179 I CA -0.308 61.081 61.300 0.147 0.000 1.404 179 I CB 1.115 39.214 38.000 0.164 0.000 1.403 179 I HN 0.195 nan 8.210 nan 0.000 0.539 180 S N 5.027 120.770 115.700 0.072 0.000 2.549 180 S HA 0.159 4.629 4.470 -0.000 0.000 0.283 180 S C 1.270 175.879 174.600 0.015 0.000 1.320 180 S CA -0.574 57.632 58.200 0.009 0.000 1.058 180 S CB 0.444 63.651 63.200 0.011 0.000 0.882 180 S HN 0.402 nan 8.310 nan 0.000 0.498 181 L N 3.948 125.049 121.223 -0.204 0.000 2.265 181 L HA 0.030 4.370 4.340 -0.000 0.000 0.215 181 L C 1.683 178.531 176.870 -0.036 0.000 1.117 181 L CA 1.130 55.745 54.840 -0.375 0.000 0.782 181 L CB -0.426 41.311 42.059 -0.536 0.000 0.914 181 L HN 0.490 nan 8.230 nan 0.000 0.441 182 D N -0.851 119.531 120.400 -0.030 0.000 2.324 182 D HA 0.006 4.646 4.640 -0.000 0.000 0.235 182 D C 0.581 176.865 176.300 -0.025 0.000 1.095 182 D CA 0.269 54.265 54.000 -0.007 0.000 0.871 182 D CB -0.166 40.622 40.800 -0.021 0.000 0.906 182 D HN 0.228 nan 8.370 nan 0.000 0.522 183 T N 0.319 114.835 114.554 -0.063 0.000 2.900 183 T HA 0.104 4.454 4.350 -0.000 0.000 0.307 183 T C 1.597 176.010 174.700 -0.478 0.000 1.065 183 T CA -0.321 61.592 62.100 -0.312 0.000 1.105 183 T CB 1.461 69.985 68.868 -0.575 0.000 0.979 183 T HN 0.042 nan 8.240 nan 0.000 0.544 184 R N 1.076 121.330 120.500 -0.410 0.000 2.343 184 R HA 0.083 4.423 4.340 -0.000 0.000 0.182 184 R C 0.285 176.447 176.300 -0.230 0.000 0.893 184 R CA 1.025 56.984 56.100 -0.234 0.000 1.022 184 R CB -0.520 29.738 30.300 -0.070 0.000 0.658 184 R HN 0.699 nan 8.270 nan 0.000 0.521 193 I N 1.363 121.887 120.570 -0.077 0.000 2.465 193 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 193 I C 0.925 176.979 176.117 -0.105 0.000 1.014 193 I CA -0.097 61.141 61.300 -0.102 0.000 1.093 193 I CB 1.625 39.568 38.000 -0.094 0.000 1.267 193 I HN 0.316 nan 8.210 nan 0.000 0.431 194 S N 5.539 121.153 115.700 -0.144 0.000 2.341 194 S HA 0.168 4.638 4.470 -0.000 0.000 0.216 194 S C 0.854 175.384 174.600 -0.117 0.000 1.034 194 S CA 1.047 59.166 58.200 -0.135 0.000 0.964 194 S CB 0.314 63.405 63.200 -0.182 0.000 0.882 194 S HN 0.529 nan 8.310 nan 0.000 0.469 195 K N 0.146 120.445 120.400 -0.169 0.000 2.433 195 K HA 0.595 4.915 4.320 -0.000 0.000 0.252 195 K C -1.292 175.276 176.600 -0.054 0.000 1.015 195 K CA -0.587 55.650 56.287 -0.084 0.000 0.860 195 K CB 1.710 34.172 32.500 -0.063 0.000 1.359 195 K HN 0.267 nan 8.250 nan 0.000 0.452 196 I N 1.671 122.267 120.570 0.044 0.000 2.588 196 I HA 0.205 4.374 4.170 -0.000 0.000 0.278 196 I C -0.774 175.336 176.117 -0.012 0.000 1.144 196 I CA -0.246 61.025 61.300 -0.049 0.000 1.074 196 I CB 1.655 39.533 38.000 -0.204 0.000 1.235 196 I HN 0.379 nan 8.210 nan 0.000 0.472 197 E N 3.160 123.415 120.200 0.092 0.000 2.359 197 E HA 0.498 4.848 4.350 -0.000 0.000 0.266 197 E C -1.443 175.079 176.600 -0.131 0.000 0.920 197 E CA -0.876 55.532 56.400 0.014 0.000 0.788 197 E CB 2.268 31.988 29.700 0.033 0.000 1.279 197 E HN 0.253 nan 8.360 nan 0.000 0.438 198 W N 0.500 121.748 121.300 -0.086 0.000 2.213 198 W HA 0.300 4.960 4.660 0.001 0.000 0.356 198 W C 0.306 176.639 176.519 -0.310 0.000 1.273 198 W CA 0.148 57.441 57.345 -0.086 0.000 1.391 198 W CB 0.704 30.135 29.460 -0.048 0.000 1.187 198 W HN 0.274 nan 8.180 nan 0.000 0.649 199 H N 1.237 120.397 119.070 0.149 0.000 3.128 199 H HA 0.097 4.653 4.556 -0.000 0.000 0.336 199 H C -0.866 174.434 175.328 -0.048 0.000 1.026 199 H CA -0.840 55.175 56.048 -0.054 0.000 1.376 199 H CB 1.089 30.742 29.762 -0.182 0.000 1.882 199 H HN 0.317 nan 8.280 nan 0.000 0.479 200 N N 3.977 122.670 118.700 -0.012 0.000 2.475 200 N HA 0.024 4.764 4.740 -0.000 0.000 0.267 200 N C 1.642 177.044 175.510 -0.181 0.000 1.169 200 N CA -0.118 52.883 53.050 -0.081 0.000 0.947 200 N CB 1.637 40.069 38.487 -0.091 0.000 1.061 200 N HN 0.534 nan 8.380 nan 0.000 0.466 201 L N 1.584 122.612 121.223 -0.325 0.000 2.127 201 L HA -0.156 4.183 4.340 -0.000 0.000 0.211 201 L C 2.163 178.625 176.870 -0.680 0.000 1.089 201 L CA 1.260 55.673 54.840 -0.712 0.000 0.757 201 L CB -0.197 41.051 42.059 -1.351 0.000 0.899 201 L HN 0.554 nan 8.230 nan 0.000 0.434 202 M N -1.287 118.089 119.600 -0.373 0.000 2.419 202 M HA -0.111 4.369 4.480 -0.000 0.000 0.264 202 M C 1.196 177.450 176.300 -0.076 0.000 1.082 202 M CA 1.177 56.422 55.300 -0.092 0.000 1.119 202 M CB -0.548 32.056 32.600 0.007 0.000 1.398 202 M HN 0.154 nan 8.290 nan 0.000 0.453 203 D N 1.018 121.342 120.400 -0.127 0.000 2.310 203 D HA 0.052 4.692 4.640 -0.000 0.000 0.212 203 D C 0.354 176.517 176.300 -0.228 0.000 0.965 203 D CA 0.621 54.541 54.000 -0.134 0.000 0.879 203 D CB 0.106 40.836 40.800 -0.117 0.000 0.921 203 D HN 0.239 nan 8.370 nan 0.000 0.510 204 L N 0.491 121.555 121.223 -0.265 0.000 2.395 204 L HA 0.190 4.530 4.340 -0.000 0.000 0.269 204 L C -1.149 175.606 176.870 -0.191 0.000 1.133 204 L CA -1.804 52.806 54.840 -0.383 0.000 0.812 204 L CB 0.623 42.492 42.059 -0.317 0.000 1.125 204 L HN -0.176 nan 8.230 nan 0.000 0.452 205 P HA -0.215 nan 4.420 nan 0.000 0.212 205 P C 1.266 178.575 177.300 0.014 0.000 1.174 205 P CA 1.464 64.520 63.100 -0.073 0.000 0.934 205 P CB 0.153 31.838 31.700 -0.024 0.000 0.791 206 T N -2.868 111.719 114.554 0.055 0.000 3.144 206 T HA 0.113 4.462 4.350 -0.000 0.000 0.249 206 T C 1.228 175.981 174.700 0.088 0.000 1.089 206 T CA -0.377 61.761 62.100 0.062 0.000 0.989 206 T CB -0.936 67.961 68.868 0.047 0.000 0.992 206 T HN -0.156 nan 8.240 nan 0.000 0.540 207 F N 1.804 121.748 119.950 -0.010 0.000 2.113 207 F HA 0.263 4.790 4.527 -0.000 0.000 0.297 207 F C 1.027 176.833 175.800 0.010 0.000 1.103 207 F CA 0.840 58.846 58.000 0.010 0.000 1.248 207 F CB 0.311 39.314 39.000 0.005 0.000 0.999 207 F HN 0.026 nan 8.300 nan 0.000 0.475 216 K N -2.765 117.740 120.400 0.175 0.000 2.200 216 K HA 0.255 4.575 4.320 -0.000 0.000 0.138 216 K C 0.149 176.937 176.600 0.313 0.000 1.827 216 K CA 0.041 56.514 56.287 0.310 0.000 1.007 216 K CB -0.979 31.664 32.500 0.237 0.000 1.824 216 K HN 0.017 nan 8.250 nan 0.000 0.423 217 N N 2.068 120.879 118.700 0.185 0.000 2.550 217 N HA -0.075 4.665 4.740 -0.000 0.000 0.186 217 N C 0.665 176.282 175.510 0.179 0.000 1.110 217 N CA 1.144 54.306 53.050 0.186 0.000 0.912 217 N CB 0.126 38.671 38.487 0.097 0.000 0.968 217 N HN 0.616 nan 8.380 nan 0.000 0.448 218 K N -0.439 119.982 120.400 0.035 0.000 2.515 218 K HA -0.051 4.269 4.320 -0.000 0.000 0.196 218 K C 0.473 176.853 176.600 -0.367 0.000 1.038 218 K CA 1.040 57.219 56.287 -0.180 0.000 0.967 218 K CB -0.219 32.103 32.500 -0.297 0.000 0.780 218 K HN 0.075 nan 8.250 nan 0.000 0.483 219 F N 0.218 120.227 119.950 0.098 0.000 2.668 219 F HA 0.211 4.738 4.527 -0.001 0.000 0.301 219 F C 1.098 176.897 175.800 -0.001 0.000 1.106 219 F CA -1.391 56.613 58.000 0.006 0.000 1.289 219 F CB -0.035 38.945 39.000 -0.033 0.000 1.006 219 F HN 0.035 nan 8.300 nan 0.000 0.535 220 Y N -0.877 119.491 120.300 0.113 0.000 2.483 220 Y HA -0.116 4.434 4.550 -0.000 0.000 0.291 220 Y C 1.726 177.672 175.900 0.076 0.000 1.143 220 Y CA 1.161 59.310 58.100 0.081 0.000 1.289 220 Y CB -0.449 38.034 38.460 0.040 0.000 0.983 220 Y HN 0.159 nan 8.280 nan 0.000 0.556 221 M N -0.703 118.575 119.600 -0.537 0.000 2.435 221 M HA -0.043 4.437 4.480 -0.000 0.000 0.265 221 M C 1.828 178.126 176.300 -0.003 0.000 1.104 221 M CA 0.537 55.610 55.300 -0.379 0.000 1.140 221 M CB 0.060 32.394 32.600 -0.443 0.000 1.372 221 M HN 0.246 nan 8.290 nan 0.000 0.456 222 V N 0.834 120.733 119.914 -0.026 0.000 2.379 222 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 222 V C 2.177 178.438 176.094 0.279 0.000 1.044 222 V CA 1.518 63.839 62.300 0.035 0.000 1.036 222 V CB -0.419 31.303 31.823 -0.169 0.000 0.664 222 V HN 0.397 nan 8.190 nan 0.000 0.453 223 I N 0.485 121.155 120.570 0.168 0.000 2.264 223 I HA -0.181 3.989 4.170 -0.000 0.000 0.248 223 I C -0.234 175.950 176.117 0.111 0.000 1.111 223 I CA 1.588 62.977 61.300 0.149 0.000 1.382 223 I CB -1.381 36.693 38.000 0.123 0.000 1.060 223 I HN 0.397 nan 8.210 nan 0.000 0.418 224 P HA -0.119 nan 4.420 nan 0.000 0.223 224 P C 1.322 178.501 177.300 -0.200 0.000 1.151 224 P CA 1.416 64.428 63.100 -0.146 0.000 0.787 224 P CB -0.115 31.404 31.700 -0.301 0.000 0.788 225 F N -1.530 118.506 119.950 0.143 0.000 2.743 225 F HA 0.103 4.630 4.527 -0.000 0.000 0.297 225 F C 2.096 177.987 175.800 0.152 0.000 1.131 225 F CA 0.251 58.336 58.000 0.141 0.000 1.426 225 F CB -0.616 38.507 39.000 0.205 0.000 1.116 225 F HN -0.213 nan 8.300 nan 0.000 0.583 226 L N -0.271 121.146 121.223 0.323 0.000 2.027 226 L HA -0.167 4.173 4.340 -0.000 0.000 0.206 226 L C 2.807 179.749 176.870 0.121 0.000 1.074 226 L CA 1.199 56.228 54.840 0.314 0.000 0.745 226 L CB -1.014 41.240 42.059 0.324 0.000 0.898 226 L HN 0.153 nan 8.230 nan 0.000 0.433 227 A N 0.613 123.456 122.820 0.038 0.000 1.883 227 A HA -0.135 4.185 4.320 -0.000 0.000 0.217 227 A C -0.019 177.570 177.584 0.007 0.000 1.186 227 A CA 1.807 53.822 52.037 -0.038 0.000 0.624 227 A CB -1.907 17.076 19.000 -0.029 0.000 0.822 227 A HN 0.296 nan 8.150 nan 0.000 0.444 228 P HA -0.127 nan 4.420 nan 0.000 0.218 228 P C 1.663 179.056 177.300 0.155 0.000 1.149 228 P CA 0.642 63.804 63.100 0.104 0.000 0.817 228 P CB -0.119 31.653 31.700 0.121 0.000 0.785 229 L N -0.243 121.086 121.223 0.177 0.000 2.027 229 L HA -0.157 4.182 4.340 -0.000 0.000 0.206 229 L C 2.483 179.521 176.870 0.280 0.000 1.074 229 L CA 1.817 56.795 54.840 0.231 0.000 0.745 229 L CB -0.451 41.793 42.059 0.309 0.000 0.898 229 L HN -0.051 nan 8.230 nan 0.000 0.433 230 K N 0.411 120.881 120.400 0.116 0.000 2.057 230 K HA -0.282 4.037 4.320 -0.000 0.000 0.207 230 K C 2.186 178.808 176.600 0.036 0.000 1.049 230 K CA 1.778 58.037 56.287 -0.047 0.000 0.931 230 K CB -0.026 32.112 32.500 -0.602 0.000 0.714 230 K HN 0.124 nan 8.250 nan 0.000 0.440 231 K N -0.283 120.142 120.400 0.041 0.000 2.032 231 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 231 K C 1.918 178.588 176.600 0.115 0.000 1.048 231 K CA 1.936 58.257 56.287 0.057 0.000 0.927 231 K CB -0.386 32.146 32.500 0.054 0.000 0.712 231 K HN 0.376 nan 8.250 nan 0.000 0.441 232 W N 0.985 122.288 121.300 0.005 0.000 2.381 232 W HA -0.052 4.607 4.660 -0.001 0.000 0.301 232 W C 1.536 178.070 176.519 0.025 0.000 1.205 232 W CA 1.316 58.666 57.345 0.007 0.000 1.285 232 W CB -0.020 29.444 29.460 0.007 0.000 1.133 232 W HN 0.018 nan 8.180 nan 0.000 0.521 233 I N 0.618 121.418 120.570 0.382 0.000 2.361 233 I HA -0.299 3.871 4.170 -0.000 0.000 0.251 233 I C 2.298 178.448 176.117 0.054 0.000 1.133 233 I CA 1.387 62.848 61.300 0.267 0.000 1.413 233 I CB -0.424 37.787 38.000 0.352 0.000 1.073 233 I HN -0.036 nan 8.210 nan 0.000 0.424 234 K N 0.508 120.926 120.400 0.030 0.000 2.067 234 K HA -0.119 4.200 4.320 -0.000 0.000 0.203 234 K C 2.165 178.718 176.600 -0.079 0.000 1.048 234 K CA 0.649 56.928 56.287 -0.013 0.000 0.954 234 K CB -0.097 32.401 32.500 -0.004 0.000 0.737 234 K HN 0.099 nan 8.250 nan 0.000 0.444 235 K N 1.222 121.549 120.400 -0.121 0.000 2.113 235 K HA -0.239 4.081 4.320 -0.000 0.000 0.208 235 K C 2.219 178.670 176.600 -0.249 0.000 1.047 235 K CA 1.465 57.645 56.287 -0.178 0.000 0.928 235 K CB 0.044 32.413 32.500 -0.219 0.000 0.716 235 K HN -0.116 nan 8.250 nan 0.000 0.446 236 R N 1.194 121.484 120.500 -0.349 0.000 2.062 236 R HA 0.003 4.343 4.340 -0.000 0.000 0.226 236 R C 1.736 177.924 176.300 -0.188 0.000 1.125 236 R CA 1.586 57.458 56.100 -0.380 0.000 0.966 236 R CB -0.626 29.319 30.300 -0.593 0.000 0.861 236 R HN 0.222 nan 8.270 nan 0.000 0.433 237 N N 0.435 119.066 118.700 -0.116 0.000 2.289 237 N HA -0.104 4.635 4.740 -0.000 0.000 0.184 237 N C 1.632 177.107 175.510 -0.058 0.000 1.016 237 N CA 1.379 54.395 53.050 -0.057 0.000 0.872 237 N CB -0.028 38.449 38.487 -0.018 0.000 0.973 237 N HN 0.337 nan 8.380 nan 0.000 0.433 238 I N 0.302 120.827 120.570 -0.075 0.000 2.406 238 I HA -0.111 4.059 4.170 -0.000 0.000 0.249 238 I C 2.155 178.230 176.117 -0.070 0.000 1.122 238 I CA 0.531 61.793 61.300 -0.063 0.000 1.431 238 I CB -0.097 37.864 38.000 -0.064 0.000 1.087 238 I HN 0.020 nan 8.210 nan 0.000 0.424 239 A N 0.678 123.440 122.820 -0.098 0.000 1.929 239 A HA -0.138 4.182 4.320 -0.000 0.000 0.216 239 A C 1.923 179.464 177.584 -0.071 0.000 1.176 239 A CA 1.293 53.274 52.037 -0.093 0.000 0.628 239 A CB -0.502 18.418 19.000 -0.134 0.000 0.816 239 A HN 0.358 nan 8.150 nan 0.000 0.444 240 N N 0.464 119.122 118.700 -0.070 0.000 2.520 240 N HA -0.083 4.657 4.740 -0.000 0.000 0.185 240 N C 0.013 175.504 175.510 -0.033 0.000 1.068 240 N CA 1.062 54.085 53.050 -0.046 0.000 0.911 240 N CB -0.310 38.154 38.487 -0.039 0.000 0.961 240 N HN 0.608 nan 8.380 nan 0.000 0.446 241 N N -1.028 117.651 118.700 -0.035 0.000 2.365 241 N HA 0.060 4.800 4.740 -0.000 0.000 0.257 241 N C -0.847 174.648 175.510 -0.025 0.000 1.287 241 N CA -0.140 52.894 53.050 -0.026 0.000 0.882 241 N CB 1.058 39.531 38.487 -0.024 0.000 1.250 241 N HN 0.051 nan 8.380 nan 0.000 0.507 242 T N -2.476 112.062 114.554 -0.028 0.000 2.924 242 T HA 0.696 5.046 4.350 -0.000 0.000 0.291 242 T C 0.297 174.984 174.700 -0.021 0.000 1.045 242 T CA -0.727 61.359 62.100 -0.024 0.000 1.015 242 T CB 1.941 70.792 68.868 -0.029 0.000 1.103 242 T HN 0.033 nan 8.240 nan 0.000 0.496 243 T N 0.000 114.544 114.554 -0.017 0.000 3.816 243 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 243 T CA 0.000 62.092 62.100 -0.014 0.000 1.349 243 T CB 0.000 68.861 68.868 -0.011 0.000 0.612 243 T HN 0.000 nan 8.240 nan 0.000 0.658