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 2bhm_1_D DATA FIRST_RESID 97 DATA SEQUENCE SYDTVMDKYW LSQYVIARET YDWYTLQKDY ETVGMLSSPS EGQSYASQFQ DATA SEQUENCE GDKALDKQYG SNVRTSVTIV SIVPNGKGIG TVRFAKTTKR TXXXXXGETT DATA SEQUENCE HWIATIGYQY VNPSLMSESA RLTNPLGFNV TSYRVDPEM 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 97 S HA 0.000 nan 4.470 nan 0.000 0.327 97 S C 0.000 174.678 174.600 0.131 0.000 1.055 97 S CA 0.000 58.263 58.200 0.105 0.000 1.107 97 S CB 0.000 63.268 63.200 0.113 0.000 0.593 98 Y N 1.660 121.977 120.300 0.028 0.000 2.200 98 Y HA -0.038 4.512 4.550 0.000 0.000 0.290 98 Y C 1.656 177.581 175.900 0.042 0.000 1.137 98 Y CA 2.461 60.576 58.100 0.025 0.000 1.163 98 Y CB -0.216 38.251 38.460 0.011 0.000 0.988 98 Y HN 0.685 nan 8.280 nan 0.000 0.518 99 D N -0.280 120.296 120.400 0.292 0.000 2.178 99 D HA -0.181 4.459 4.640 -0.000 0.000 0.201 99 D C 2.297 178.677 176.300 0.133 0.000 0.980 99 D CA 2.056 56.178 54.000 0.202 0.000 0.842 99 D CB -0.685 40.231 40.800 0.192 0.000 0.948 99 D HN 0.597 nan 8.370 nan 0.000 0.472 100 T N -1.365 113.257 114.554 0.112 0.000 2.821 100 T HA -0.074 4.276 4.350 -0.000 0.000 0.267 100 T C 2.198 176.930 174.700 0.053 0.000 1.046 100 T CA 0.825 62.992 62.100 0.111 0.000 1.139 100 T CB -0.633 68.292 68.868 0.096 0.000 0.871 100 T HN -0.016 nan 8.240 nan 0.000 0.454 101 V N 1.287 121.182 119.914 -0.030 0.000 2.307 101 V HA -0.090 4.029 4.120 -0.000 0.000 0.245 101 V C 2.718 178.753 176.094 -0.098 0.000 1.045 101 V CA 2.071 64.317 62.300 -0.090 0.000 1.024 101 V CB -0.787 30.929 31.823 -0.179 0.000 0.651 101 V HN 0.408 nan 8.190 nan 0.000 0.449 102 M N 0.548 120.059 119.600 -0.148 0.000 2.117 102 M HA -0.135 4.345 4.480 -0.000 0.000 0.262 102 M C 1.598 178.030 176.300 0.221 0.000 1.065 102 M CA 1.727 57.017 55.300 -0.016 0.000 1.114 102 M CB -0.803 31.794 32.600 -0.004 0.000 1.361 102 M HN 0.308 nan 8.290 nan 0.000 0.408 103 D N 0.124 120.680 120.400 0.259 0.000 2.092 103 D HA -0.173 4.467 4.640 -0.000 0.000 0.193 103 D C 1.940 178.270 176.300 0.050 0.000 0.994 103 D CA 1.513 55.688 54.000 0.292 0.000 0.828 103 D CB -0.289 40.716 40.800 0.342 0.000 0.963 103 D HN 0.393 nan 8.370 nan 0.000 0.450 104 K N -0.514 119.904 120.400 0.029 0.000 2.113 104 K HA -0.209 4.111 4.320 -0.000 0.000 0.208 104 K C 2.183 178.712 176.600 -0.119 0.000 1.047 104 K CA 0.979 57.246 56.287 -0.033 0.000 0.928 104 K CB -0.315 32.182 32.500 -0.004 0.000 0.716 104 K HN 0.213 nan 8.250 nan 0.000 0.446 105 Y N 0.094 120.229 120.300 -0.275 0.000 2.097 105 Y HA -0.287 4.263 4.550 -0.000 0.000 0.282 105 Y C 1.782 177.288 175.900 -0.656 0.000 1.152 105 Y CA 1.649 59.465 58.100 -0.473 0.000 1.136 105 Y CB -0.500 37.593 38.460 -0.612 0.000 0.975 105 Y HN 0.099 nan 8.280 nan 0.000 0.498 106 W N 0.179 121.205 121.300 -0.456 0.000 2.358 106 W HA -0.160 4.500 4.660 0.000 0.000 0.303 106 W C 2.343 178.367 176.519 -0.824 0.000 1.208 106 W CA 1.304 58.096 57.345 -0.921 0.000 1.274 106 W CB -0.643 27.823 29.460 -1.657 0.000 1.138 106 W HN 0.057 nan 8.180 nan 0.000 0.515 107 L N -0.419 120.561 121.223 -0.405 0.000 2.079 107 L HA -0.263 4.077 4.340 -0.000 0.000 0.210 107 L C 2.677 179.481 176.870 -0.111 0.000 1.081 107 L CA 1.545 56.296 54.840 -0.148 0.000 0.752 107 L CB -1.027 40.953 42.059 -0.131 0.000 0.896 107 L HN -0.026 nan 8.230 nan 0.000 0.433 108 S N -0.987 114.570 115.700 -0.239 0.000 2.345 108 S HA -0.190 4.279 4.470 -0.000 0.000 0.220 108 S C 2.053 176.479 174.600 -0.290 0.000 1.031 108 S CA 1.026 59.083 58.200 -0.238 0.000 0.996 108 S CB -0.052 62.983 63.200 -0.274 0.000 0.882 108 S HN 0.367 nan 8.310 nan 0.000 0.445 109 Q N -0.247 119.268 119.800 -0.475 0.000 2.096 109 Q HA -0.155 4.184 4.340 -0.000 0.000 0.204 109 Q C 1.848 177.733 176.000 -0.192 0.000 0.982 109 Q CA 1.759 57.314 55.803 -0.413 0.000 0.850 109 Q CB -0.774 27.613 28.738 -0.585 0.000 0.901 109 Q HN 0.784 nan 8.270 nan 0.000 0.422 110 Y N 0.999 121.181 120.300 -0.197 0.000 2.089 110 Y HA -0.247 4.302 4.550 -0.000 0.000 0.282 110 Y C 2.381 178.173 175.900 -0.180 0.000 1.139 110 Y CA 1.581 59.614 58.100 -0.111 0.000 1.123 110 Y CB -0.332 38.157 38.460 0.048 0.000 0.980 110 Y HN -0.142 nan 8.280 nan 0.000 0.493 111 V N 0.662 120.581 119.914 0.008 0.000 2.282 111 V HA -0.372 3.748 4.120 -0.000 0.000 0.249 111 V C 2.391 178.300 176.094 -0.307 0.000 1.057 111 V CA 2.246 64.447 62.300 -0.165 0.000 1.032 111 V CB -0.782 30.892 31.823 -0.248 0.000 0.645 111 V HN 0.474 nan 8.190 nan 0.000 0.447 112 I N 0.270 120.689 120.570 -0.251 0.000 2.163 112 I HA -0.281 3.889 4.170 -0.000 0.000 0.243 112 I C 2.645 178.646 176.117 -0.193 0.000 1.085 112 I CA 1.679 62.856 61.300 -0.204 0.000 1.347 112 I CB -0.547 37.351 38.000 -0.169 0.000 1.044 112 I HN 0.315 nan 8.210 nan 0.000 0.408 113 A N 0.386 123.057 122.820 -0.248 0.000 1.930 113 A HA -0.228 4.092 4.320 -0.000 0.000 0.217 113 A C 2.412 179.838 177.584 -0.263 0.000 1.175 113 A CA 1.682 53.572 52.037 -0.246 0.000 0.627 113 A CB -0.556 18.265 19.000 -0.299 0.000 0.815 113 A HN 0.363 nan 8.150 nan 0.000 0.443 114 R N -0.647 119.598 120.500 -0.426 0.000 2.093 114 R HA -0.048 4.291 4.340 -0.000 0.000 0.224 114 R C 1.291 177.581 176.300 -0.016 0.000 1.101 114 R CA 1.281 57.174 56.100 -0.345 0.000 0.979 114 R CB -0.024 29.829 30.300 -0.746 0.000 0.877 114 R HN 0.363 nan 8.270 nan 0.000 0.441 115 E N 0.018 120.170 120.200 -0.079 0.000 2.474 115 E HA 0.038 4.388 4.350 -0.000 0.000 0.194 115 E C -0.122 176.535 176.600 0.095 0.000 1.041 115 E CA 0.338 56.750 56.400 0.020 0.000 0.874 115 E CB 0.664 30.312 29.700 -0.087 0.000 0.914 115 E HN 0.155 nan 8.360 nan 0.000 0.498 116 T N 1.250 115.850 114.554 0.077 0.000 2.832 116 T HA 0.173 4.523 4.350 -0.000 0.000 0.296 116 T C -0.796 174.040 174.700 0.227 0.000 0.968 116 T CA -0.079 62.091 62.100 0.116 0.000 1.107 116 T CB 0.434 69.323 68.868 0.036 0.000 0.916 116 T HN -0.012 nan 8.240 nan 0.000 0.517 117 Y N 3.343 123.723 120.300 0.133 0.000 2.326 117 Y HA 0.466 5.016 4.550 -0.001 0.000 0.331 117 Y C -0.820 175.177 175.900 0.162 0.000 0.962 117 Y CA -1.226 56.988 58.100 0.190 0.000 1.167 117 Y CB 1.021 39.629 38.460 0.246 0.000 1.148 117 Y HN 0.511 nan 8.280 nan 0.000 0.463 118 D N 6.516 126.617 120.400 -0.497 0.000 2.616 118 D HA -0.020 4.619 4.640 -0.000 0.000 0.238 118 D C 0.404 176.458 176.300 -0.411 0.000 1.354 118 D CA -0.401 53.420 54.000 -0.299 0.000 0.970 118 D CB 0.627 41.388 40.800 -0.065 0.000 1.369 118 D HN 0.896 nan 8.370 nan 0.000 0.585 119 W N 4.182 125.143 121.300 -0.564 0.000 2.305 119 W HA -0.291 4.369 4.660 -0.000 0.000 0.308 119 W C 0.199 176.425 176.519 -0.489 0.000 1.226 119 W CA 1.415 58.431 57.345 -0.548 0.000 1.253 119 W CB 0.033 29.144 29.460 -0.581 0.000 1.146 119 W HN 0.531 nan 8.180 nan 0.000 0.507 120 Y N -0.128 120.091 120.300 -0.133 0.000 2.546 120 Y HA -0.000 4.550 4.550 -0.000 0.000 0.287 120 Y C 2.403 178.175 175.900 -0.215 0.000 1.158 120 Y CA 1.481 59.466 58.100 -0.191 0.000 1.307 120 Y CB -0.656 37.791 38.460 -0.021 0.000 1.036 120 Y HN -0.232 nan 8.280 nan 0.000 0.532 121 T N -0.513 113.976 114.554 -0.108 0.000 3.010 121 T HA 0.040 4.390 4.350 -0.000 0.000 0.257 121 T C 1.676 176.263 174.700 -0.188 0.000 1.020 121 T CA -0.056 61.977 62.100 -0.111 0.000 0.938 121 T CB -0.062 68.769 68.868 -0.062 0.000 1.049 121 T HN 0.119 nan 8.240 nan 0.000 0.522 122 L N 2.146 123.180 121.223 -0.316 0.000 1.978 122 L HA -0.181 4.159 4.340 -0.000 0.000 0.218 122 L C 2.493 179.186 176.870 -0.295 0.000 1.075 122 L CA 2.077 56.703 54.840 -0.356 0.000 0.767 122 L CB -0.572 41.161 42.059 -0.544 0.000 0.890 122 L HN 0.108 nan 8.230 nan 0.000 0.434 123 Q N -0.294 119.309 119.800 -0.328 0.000 2.135 123 Q HA -0.229 4.111 4.340 -0.000 0.000 0.204 123 Q C 2.185 178.129 176.000 -0.094 0.000 0.981 123 Q CA 1.985 57.649 55.803 -0.232 0.000 0.856 123 Q CB -0.125 28.470 28.738 -0.240 0.000 0.902 123 Q HN 0.545 nan 8.270 nan 0.000 0.425 124 K N -0.144 120.197 120.400 -0.097 0.000 2.001 124 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 124 K C 1.787 178.359 176.600 -0.047 0.000 1.048 124 K CA 1.352 57.604 56.287 -0.058 0.000 0.932 124 K CB -0.135 32.328 32.500 -0.060 0.000 0.715 124 K HN 0.268 nan 8.250 nan 0.000 0.437 125 D N 0.316 120.680 120.400 -0.061 0.000 2.104 125 D HA -0.212 4.428 4.640 -0.000 0.000 0.194 125 D C 1.824 178.088 176.300 -0.060 0.000 0.994 125 D CA 1.214 55.170 54.000 -0.073 0.000 0.830 125 D CB -0.533 40.236 40.800 -0.052 0.000 0.959 125 D HN 0.169 nan 8.370 nan 0.000 0.452 126 Y N 1.757 121.989 120.300 -0.114 0.000 2.069 126 Y HA -0.275 4.275 4.550 -0.000 0.000 0.278 126 Y C 2.388 178.240 175.900 -0.079 0.000 1.175 126 Y CA 2.153 60.238 58.100 -0.025 0.000 1.134 126 Y CB -0.205 38.173 38.460 -0.136 0.000 0.965 126 Y HN -0.015 nan 8.280 nan 0.000 0.498 127 E N -1.119 119.127 120.200 0.076 0.000 2.085 127 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 127 E C 2.037 178.584 176.600 -0.088 0.000 0.994 127 E CA 1.990 58.389 56.400 -0.002 0.000 0.801 127 E CB -0.120 29.594 29.700 0.023 0.000 0.743 127 E HN 0.532 nan 8.360 nan 0.000 0.453 128 T N 0.313 114.805 114.554 -0.103 0.000 2.674 128 T HA -0.145 4.205 4.350 -0.000 0.000 0.265 128 T C 2.009 176.589 174.700 -0.200 0.000 1.039 128 T CA 1.363 63.395 62.100 -0.113 0.000 1.150 128 T CB -0.313 68.488 68.868 -0.112 0.000 0.864 128 T HN 0.003 nan 8.240 nan 0.000 0.427 129 V N 1.603 121.273 119.914 -0.408 0.000 2.332 129 V HA -0.155 3.965 4.120 -0.000 0.000 0.248 129 V C 2.876 178.749 176.094 -0.369 0.000 1.055 129 V CA 2.007 63.931 62.300 -0.628 0.000 1.038 129 V CB -1.502 29.517 31.823 -1.340 0.000 0.651 129 V HN 0.623 nan 8.190 nan 0.000 0.450 130 G N -0.540 108.048 108.800 -0.355 0.000 2.446 130 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.217 130 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.217 130 G C 1.616 176.448 174.900 -0.114 0.000 1.168 130 G CA 1.275 46.238 45.100 -0.228 0.000 0.771 130 G HN 0.460 nan 8.290 nan 0.000 0.551 131 M N -0.093 119.459 119.600 -0.081 0.000 2.229 131 M HA 0.157 4.637 4.480 -0.000 0.000 0.264 131 M C 2.085 178.374 176.300 -0.018 0.000 1.063 131 M CA 0.921 56.199 55.300 -0.036 0.000 1.114 131 M CB -0.135 32.458 32.600 -0.012 0.000 1.387 131 M HN 0.090 nan 8.290 nan 0.000 0.420 132 L N -0.327 120.907 121.223 0.019 0.000 2.592 132 L HA 0.119 4.458 4.340 -0.000 0.000 0.227 132 L C 0.677 177.561 176.870 0.023 0.000 1.127 132 L CA -0.348 54.548 54.840 0.093 0.000 0.884 132 L CB -0.436 41.816 42.059 0.322 0.000 1.065 132 L HN 0.220 nan 8.230 nan 0.000 0.457 133 S N -1.779 113.914 115.700 -0.011 0.000 2.632 133 S HA 0.528 4.998 4.470 -0.000 0.000 0.289 133 S C 0.006 174.560 174.600 -0.076 0.000 1.115 133 S CA -0.699 57.465 58.200 -0.060 0.000 0.889 133 S CB 1.901 65.113 63.200 0.019 0.000 1.116 133 S HN 0.143 nan 8.310 nan 0.000 0.486 134 S N 0.474 116.122 115.700 -0.087 0.000 2.587 134 S HA 0.274 4.744 4.470 -0.000 0.000 0.260 134 S C -1.883 172.695 174.600 -0.036 0.000 1.353 134 S CA -0.531 57.629 58.200 -0.066 0.000 0.995 134 S CB -0.531 62.631 63.200 -0.064 0.000 0.912 134 S HN 0.548 nan 8.310 nan 0.000 0.568 135 P HA -0.074 nan 4.420 nan 0.000 0.216 135 P C 1.925 179.227 177.300 0.003 0.000 1.153 135 P CA 1.661 64.754 63.100 -0.011 0.000 0.848 135 P CB -0.223 31.471 31.700 -0.009 0.000 0.787 136 S N -0.854 114.848 115.700 0.003 0.000 2.383 136 S HA -0.139 4.330 4.470 -0.000 0.000 0.227 136 S C 1.936 176.557 174.600 0.036 0.000 1.026 136 S CA 1.012 59.222 58.200 0.018 0.000 0.981 136 S CB -1.005 62.203 63.200 0.012 0.000 0.818 136 S HN -0.004 nan 8.310 nan 0.000 0.472 137 E N 1.658 121.876 120.200 0.030 0.000 2.072 137 E HA 0.060 4.410 4.350 -0.000 0.000 0.190 137 E C 2.338 178.986 176.600 0.081 0.000 0.982 137 E CA 1.103 57.541 56.400 0.063 0.000 0.803 137 E CB -1.167 28.561 29.700 0.045 0.000 0.755 137 E HN 0.634 nan 8.360 nan 0.000 0.453 138 G N 1.337 110.161 108.800 0.039 0.000 2.440 138 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.218 138 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.218 138 G C 1.538 176.498 174.900 0.099 0.000 1.154 138 G CA 1.091 46.213 45.100 0.037 0.000 0.767 138 G HN 0.323 nan 8.290 nan 0.000 0.552 139 Q N 0.212 120.053 119.800 0.068 0.000 2.030 139 Q HA -0.153 4.187 4.340 -0.000 0.000 0.204 139 Q C 2.646 178.696 176.000 0.083 0.000 0.986 139 Q CA 2.034 57.879 55.803 0.069 0.000 0.843 139 Q CB -0.465 28.301 28.738 0.047 0.000 0.904 139 Q HN 0.425 nan 8.270 nan 0.000 0.420 140 S N -0.816 114.937 115.700 0.089 0.000 2.370 140 S HA -0.225 4.244 4.470 -0.000 0.000 0.226 140 S C 1.750 176.418 174.600 0.113 0.000 1.033 140 S CA 1.463 59.718 58.200 0.092 0.000 1.011 140 S CB -0.579 62.687 63.200 0.109 0.000 0.852 140 S HN 0.660 nan 8.310 nan 0.000 0.457 141 Y N 1.874 122.186 120.300 0.021 0.000 2.133 141 Y HA 0.055 4.605 4.550 -0.000 0.000 0.287 141 Y C 2.390 178.348 175.900 0.096 0.000 1.134 141 Y CA 1.398 59.512 58.100 0.022 0.000 1.133 141 Y CB -1.041 37.394 38.460 -0.041 0.000 0.987 141 Y HN 0.262 nan 8.280 nan 0.000 0.502 142 A N 0.040 122.926 122.820 0.110 0.000 2.076 142 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 142 A C 2.410 180.058 177.584 0.107 0.000 1.160 142 A CA 1.985 54.121 52.037 0.165 0.000 0.653 142 A CB -1.392 17.739 19.000 0.218 0.000 0.801 142 A HN 0.679 nan 8.150 nan 0.000 0.455 143 S N 0.819 116.524 115.700 0.009 0.000 2.383 143 S HA -0.326 4.144 4.470 -0.000 0.000 0.229 143 S C 1.967 176.488 174.600 -0.132 0.000 1.030 143 S CA 1.479 59.660 58.200 -0.031 0.000 1.002 143 S CB -0.809 62.373 63.200 -0.029 0.000 0.829 143 S HN 0.856 nan 8.310 nan 0.000 0.467 144 Q N -0.096 119.528 119.800 -0.293 0.000 2.437 144 Q HA 0.031 4.371 4.340 -0.000 0.000 0.210 144 Q C 0.665 176.238 176.000 -0.712 0.000 0.972 144 Q CA 0.874 56.358 55.803 -0.531 0.000 0.903 144 Q CB -0.582 27.729 28.738 -0.712 0.000 0.967 144 Q HN 0.712 nan 8.270 nan 0.000 0.486 145 F N 1.031 120.913 119.950 -0.112 0.000 2.684 145 F HA 0.356 4.882 4.527 -0.000 0.000 0.298 145 F C 0.280 176.044 175.800 -0.061 0.000 1.120 145 F CA -0.551 57.399 58.000 -0.084 0.000 1.332 145 F CB 0.698 39.655 39.000 -0.072 0.000 0.986 145 F HN -0.009 nan 8.300 nan 0.000 0.524 146 Q N -0.076 119.739 119.800 0.026 0.000 2.399 146 Q HA 0.688 5.028 4.340 -0.000 0.000 0.276 146 Q C 0.131 176.118 176.000 -0.021 0.000 1.098 146 Q CA -0.779 55.038 55.803 0.023 0.000 0.827 146 Q CB 2.547 31.306 28.738 0.034 0.000 1.386 146 Q HN 0.268 nan 8.270 nan 0.000 0.443 147 G N 1.212 110.004 108.800 -0.012 0.000 2.746 147 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.685 147 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.685 147 G C -0.394 174.488 174.900 -0.031 0.000 1.350 147 G CA -0.379 44.706 45.100 -0.025 0.000 0.837 147 G HN 0.710 nan 8.290 nan 0.000 0.564 148 D N 0.443 120.823 120.400 -0.032 0.000 2.264 148 D HA 0.061 4.701 4.640 -0.000 0.000 0.208 148 D C 2.498 178.764 176.300 -0.057 0.000 0.966 148 D CA 2.101 56.080 54.000 -0.035 0.000 0.864 148 D CB -0.140 40.642 40.800 -0.030 0.000 0.933 148 D HN 0.980 nan 8.370 nan 0.000 0.499 149 K N 0.747 121.103 120.400 -0.075 0.000 2.458 149 K HA 0.464 4.784 4.320 -0.000 0.000 0.194 149 K C 0.918 177.418 176.600 -0.166 0.000 1.024 149 K CA 0.465 56.684 56.287 -0.113 0.000 1.108 149 K CB -0.670 31.765 32.500 -0.108 0.000 0.846 149 K HN 0.251 nan 8.250 nan 0.000 0.518 150 A N 0.828 123.571 122.820 -0.129 0.000 2.584 150 A HA 0.286 4.606 4.320 -0.000 0.000 0.239 150 A C 1.591 179.040 177.584 -0.226 0.000 1.043 150 A CA -0.068 51.883 52.037 -0.143 0.000 0.756 150 A CB -0.222 18.772 19.000 -0.011 0.000 0.963 150 A HN 0.485 nan 8.150 nan 0.000 0.511 151 L N 1.503 122.500 121.223 -0.377 0.000 2.013 151 L HA -0.256 4.083 4.340 -0.000 0.000 0.212 151 L C 2.398 179.088 176.870 -0.299 0.000 1.073 151 L CA 2.029 56.508 54.840 -0.601 0.000 0.753 151 L CB -0.750 40.908 42.059 -0.668 0.000 0.890 151 L HN 0.960 nan 8.230 nan 0.000 0.432 152 D N 0.053 120.593 120.400 0.233 0.000 2.221 152 D HA -0.214 4.426 4.640 -0.000 0.000 0.204 152 D C 1.806 178.290 176.300 0.307 0.000 0.982 152 D CA 1.290 55.621 54.000 0.553 0.000 0.857 152 D CB -0.187 40.989 40.800 0.627 0.000 0.934 152 D HN 0.363 nan 8.370 nan 0.000 0.475 153 K N 0.002 120.459 120.400 0.095 0.000 2.044 153 K HA -0.031 4.289 4.320 -0.000 0.000 0.204 153 K C 2.512 179.073 176.600 -0.065 0.000 1.049 153 K CA 0.627 56.920 56.287 0.011 0.000 0.945 153 K CB -0.015 32.476 32.500 -0.014 0.000 0.724 153 K HN 0.136 nan 8.250 nan 0.000 0.440 154 Q N -0.042 119.653 119.800 -0.175 0.000 1.975 154 Q HA -0.175 4.165 4.340 -0.000 0.000 0.205 154 Q C 2.051 178.037 176.000 -0.024 0.000 0.990 154 Q CA 1.930 57.610 55.803 -0.205 0.000 0.845 154 Q CB -0.179 28.261 28.738 -0.496 0.000 0.913 154 Q HN 0.441 nan 8.270 nan 0.000 0.420 155 Y N -0.303 119.972 120.300 -0.043 0.000 2.184 155 Y HA -0.108 4.442 4.550 0.000 0.000 0.290 155 Y C 1.782 177.702 175.900 0.034 0.000 1.129 155 Y CA 0.029 58.137 58.100 0.014 0.000 1.144 155 Y CB -0.319 38.135 38.460 -0.011 0.000 0.995 155 Y HN 0.399 nan 8.280 nan 0.000 0.513 156 G N 0.510 109.413 108.800 0.172 0.000 2.547 156 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.271 156 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.271 156 G C 0.728 175.490 174.900 -0.230 0.000 1.209 156 G CA 0.348 45.245 45.100 -0.338 0.000 0.959 156 G HN 0.313 nan 8.290 nan 0.000 0.563 157 S N 1.219 116.655 115.700 -0.440 0.000 2.575 157 S HA 0.090 4.560 4.470 -0.000 0.000 0.215 157 S C 1.715 176.348 174.600 0.055 0.000 0.966 157 S CA 0.660 58.761 58.200 -0.164 0.000 0.911 157 S CB 0.058 63.152 63.200 -0.177 0.000 0.780 157 S HN 0.558 nan 8.310 nan 0.000 0.514 158 N N 1.370 120.095 118.700 0.041 0.000 2.396 158 N HA 0.036 4.776 4.740 -0.000 0.000 0.180 158 N C 0.184 175.734 175.510 0.067 0.000 1.028 158 N CA 0.594 53.677 53.050 0.056 0.000 0.893 158 N CB 0.216 38.721 38.487 0.031 0.000 0.967 158 N HN 0.235 nan 8.380 nan 0.000 0.440 159 V N 0.643 120.629 119.914 0.121 0.000 2.680 159 V HA 0.432 4.552 4.120 -0.000 0.000 0.309 159 V C -0.085 176.123 176.094 0.190 0.000 1.052 159 V CA -0.919 61.400 62.300 0.032 0.000 0.908 159 V CB 2.846 34.466 31.823 -0.339 0.000 1.001 159 V HN 0.022 nan 8.190 nan 0.000 0.431 160 R N 1.627 122.199 120.500 0.121 0.000 2.538 160 R HA 0.637 4.977 4.340 -0.000 0.000 0.292 160 R C -1.379 174.999 176.300 0.129 0.000 1.008 160 R CA -0.281 55.916 56.100 0.161 0.000 0.896 160 R CB 2.048 32.416 30.300 0.115 0.000 1.187 160 R HN 0.766 nan 8.270 nan 0.000 0.440 161 T N 2.876 117.538 114.554 0.180 0.000 2.791 161 T HA 0.280 4.630 4.350 -0.000 0.000 0.288 161 T C -0.549 174.229 174.700 0.130 0.000 0.999 161 T CA -0.570 61.618 62.100 0.148 0.000 0.952 161 T CB 1.262 70.239 68.868 0.181 0.000 0.938 161 T HN 0.646 nan 8.240 nan 0.000 0.444 162 S N 2.296 118.057 115.700 0.102 0.000 2.593 162 S HA 0.804 5.274 4.470 -0.000 0.000 0.297 162 S C -0.251 174.410 174.600 0.102 0.000 1.112 162 S CA -0.744 57.506 58.200 0.084 0.000 1.043 162 S CB 1.257 64.495 63.200 0.062 0.000 1.054 162 S HN 0.386 nan 8.310 nan 0.000 0.516 163 V N 1.859 121.822 119.914 0.082 0.000 2.547 163 V HA 0.621 4.741 4.120 -0.000 0.000 0.299 163 V C -0.152 176.000 176.094 0.097 0.000 1.040 163 V CA -0.511 61.856 62.300 0.111 0.000 0.913 163 V CB 1.838 33.675 31.823 0.023 0.000 0.992 163 V HN 1.070 nan 8.190 nan 0.000 0.449 164 T N 5.429 120.079 114.554 0.160 0.000 2.847 164 T HA 0.489 4.839 4.350 -0.000 0.000 0.291 164 T C -0.375 174.438 174.700 0.189 0.000 0.998 164 T CA -0.304 61.875 62.100 0.133 0.000 0.967 164 T CB 0.804 69.743 68.868 0.118 0.000 0.954 164 T HN 0.300 nan 8.240 nan 0.000 0.441 165 I N 4.478 125.124 120.570 0.126 0.000 2.452 165 I HA 0.113 4.282 4.170 -0.000 0.000 0.287 165 I C 1.343 177.545 176.117 0.142 0.000 1.079 165 I CA 0.209 61.595 61.300 0.144 0.000 1.387 165 I CB 0.882 38.914 38.000 0.054 0.000 1.404 165 I HN 0.448 nan 8.210 nan 0.000 0.522 166 V N 5.210 125.234 119.914 0.184 0.000 2.391 166 V HA 0.022 4.142 4.120 -0.000 0.000 0.237 166 V C 0.896 177.052 176.094 0.103 0.000 1.046 166 V CA 1.130 63.514 62.300 0.140 0.000 1.053 166 V CB 0.086 32.004 31.823 0.158 0.000 0.704 166 V HN 0.899 nan 8.190 nan 0.000 0.475 167 S N -0.926 114.842 115.700 0.113 0.000 2.579 167 S HA 0.759 5.229 4.470 -0.000 0.000 0.272 167 S C -1.249 173.408 174.600 0.095 0.000 1.141 167 S CA -0.669 57.582 58.200 0.085 0.000 0.843 167 S CB 2.430 65.671 63.200 0.069 0.000 1.122 167 S HN 0.150 nan 8.310 nan 0.000 0.468 168 I N 1.427 122.041 120.570 0.073 0.000 2.569 168 I HA 0.504 4.674 4.170 -0.000 0.000 0.290 168 I C -1.377 174.784 176.117 0.072 0.000 1.088 168 I CA -1.049 60.296 61.300 0.075 0.000 1.047 168 I CB 2.411 40.439 38.000 0.047 0.000 1.237 168 I HN 0.508 nan 8.210 nan 0.000 0.421 169 V N 6.945 126.911 119.914 0.087 0.000 2.357 169 V HA 0.331 4.451 4.120 -0.000 0.000 0.281 169 V C -2.411 173.756 176.094 0.121 0.000 1.015 169 V CA -1.498 60.856 62.300 0.091 0.000 0.827 169 V CB 1.455 33.326 31.823 0.080 0.000 1.018 169 V HN 0.528 nan 8.190 nan 0.000 0.432 170 P HA 0.258 nan 4.420 nan 0.000 0.275 170 P C 0.324 177.730 177.300 0.177 0.000 1.228 170 P CA -0.232 63.000 63.100 0.220 0.000 0.786 170 P CB 0.800 32.648 31.700 0.248 0.000 0.927 171 N N 1.519 120.326 118.700 0.178 0.000 2.322 171 N HA 0.070 4.810 4.740 -0.000 0.000 0.181 171 N C 1.147 176.713 175.510 0.094 0.000 1.088 171 N CA 0.921 54.039 53.050 0.114 0.000 0.885 171 N CB -0.183 38.357 38.487 0.089 0.000 1.013 171 N HN 0.563 nan 8.380 nan 0.000 0.472 172 G N 0.026 108.891 108.800 0.108 0.000 2.238 172 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 172 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 172 G C 0.162 175.079 174.900 0.029 0.000 0.996 172 G CA 0.234 45.381 45.100 0.079 0.000 0.632 172 G HN 0.387 nan 8.290 nan 0.000 0.503 173 K N 0.209 120.608 120.400 -0.002 0.000 3.045 173 K HA 0.555 4.875 4.320 -0.000 0.000 0.211 173 K C 1.247 177.777 176.600 -0.116 0.000 1.141 173 K CA 0.522 56.783 56.287 -0.043 0.000 1.036 173 K CB 0.643 33.132 32.500 -0.019 0.000 0.851 173 K HN 1.301 nan 8.250 nan 0.000 0.462 174 G N 0.395 109.047 108.800 -0.247 0.000 2.162 174 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 174 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 174 G C -0.033 174.651 174.900 -0.361 0.000 0.976 174 G CA -0.092 44.706 45.100 -0.503 0.000 0.655 174 G HN 0.250 nan 8.290 nan 0.000 0.533 175 I N 0.747 121.273 120.570 -0.073 0.000 2.474 175 I HA 0.704 4.874 4.170 -0.000 0.000 0.294 175 I C 0.668 176.970 176.117 0.309 0.000 1.005 175 I CA -0.640 60.730 61.300 0.116 0.000 1.113 175 I CB 1.322 39.364 38.000 0.069 0.000 1.289 175 I HN 0.215 nan 8.210 nan 0.000 0.436 176 G N 3.547 112.559 108.800 0.354 0.000 2.617 176 G HA2 0.615 4.575 3.960 -0.000 0.000 0.306 176 G HA3 0.615 4.575 3.960 -0.000 0.000 0.306 176 G C -1.080 173.921 174.900 0.168 0.000 1.360 176 G CA -0.297 44.971 45.100 0.280 0.000 0.983 176 G HN 0.458 nan 8.290 nan 0.000 0.496 177 T N 1.172 115.809 114.554 0.139 0.000 2.770 177 T HA 0.512 4.862 4.350 -0.000 0.000 0.283 177 T C -0.424 174.358 174.700 0.136 0.000 0.988 177 T CA -0.327 61.847 62.100 0.124 0.000 0.957 177 T CB 1.643 70.572 68.868 0.103 0.000 0.930 177 T HN 0.328 nan 8.240 nan 0.000 0.443 178 V N 5.075 125.095 119.914 0.177 0.000 2.376 178 V HA 0.418 4.538 4.120 -0.000 0.000 0.287 178 V C 0.142 176.447 176.094 0.351 0.000 1.015 178 V CA -0.955 61.482 62.300 0.228 0.000 0.834 178 V CB 1.313 33.269 31.823 0.222 0.000 1.001 178 V HN 0.735 nan 8.190 nan 0.000 0.428 179 R N 4.995 125.660 120.500 0.276 0.000 2.349 179 R HA 0.749 5.089 4.340 -0.000 0.000 0.299 179 R C -0.821 175.714 176.300 0.391 0.000 1.027 179 R CA -0.189 56.067 56.100 0.260 0.000 0.958 179 R CB 1.307 31.693 30.300 0.143 0.000 1.047 179 R HN 0.713 nan 8.270 nan 0.000 0.468 180 F N -1.164 118.908 119.950 0.203 0.000 2.686 180 F HA 0.757 5.284 4.527 0.000 0.000 0.311 180 F C -1.569 174.370 175.800 0.232 0.000 1.128 180 F CA -1.427 56.688 58.000 0.191 0.000 0.946 180 F CB 1.265 40.360 39.000 0.157 0.000 1.336 180 F HN 0.489 nan 8.300 nan 0.000 0.457 181 A N 1.902 124.886 122.820 0.274 0.000 2.337 181 A HA 0.743 5.063 4.320 -0.000 0.000 0.329 181 A C -1.158 176.555 177.584 0.215 0.000 1.146 181 A CA -0.934 51.111 52.037 0.013 0.000 0.800 181 A CB 1.482 20.411 19.000 -0.118 0.000 1.220 181 A HN 0.801 nan 8.150 nan 0.000 0.472 182 K N 0.991 121.496 120.400 0.175 0.000 2.323 182 K HA 0.558 4.878 4.320 -0.000 0.000 0.259 182 K C -1.217 175.460 176.600 0.128 0.000 0.947 182 K CA -0.190 56.239 56.287 0.237 0.000 0.819 182 K CB 1.554 34.247 32.500 0.321 0.000 1.109 182 K HN 0.677 nan 8.250 nan 0.000 0.429 183 T N 2.382 117.001 114.554 0.108 0.000 2.791 183 T HA 0.283 4.633 4.350 -0.000 0.000 0.288 183 T C -0.830 173.913 174.700 0.071 0.000 0.999 183 T CA -0.512 61.631 62.100 0.070 0.000 0.952 183 T CB 1.445 70.346 68.868 0.054 0.000 0.938 183 T HN 0.403 nan 8.240 nan 0.000 0.444 184 T N 4.921 119.508 114.554 0.055 0.000 2.792 184 T HA 0.550 4.900 4.350 -0.000 0.000 0.280 184 T C -0.190 174.519 174.700 0.014 0.000 0.990 184 T CA -0.839 61.281 62.100 0.033 0.000 0.960 184 T CB 1.255 70.127 68.868 0.007 0.000 0.939 184 T HN 0.401 nan 8.240 nan 0.000 0.439 185 K N 1.809 122.217 120.400 0.013 0.000 2.409 185 K HA 0.657 4.977 4.320 -0.000 0.000 0.252 185 K C -0.443 176.157 176.600 -0.000 0.000 1.036 185 K CA -1.155 55.138 56.287 0.010 0.000 0.871 185 K CB 2.256 34.770 32.500 0.023 0.000 1.374 185 K HN 0.321 nan 8.250 nan 0.000 0.459 186 R N 0.455 120.957 120.500 0.003 0.000 2.664 186 R HA 0.351 4.691 4.340 -0.000 0.000 0.286 186 R C -0.229 176.085 176.300 0.023 0.000 0.967 186 R CA -0.661 55.441 56.100 0.005 0.000 0.933 186 R CB 1.812 32.110 30.300 -0.004 0.000 1.146 186 R HN 0.594 nan 8.270 nan 0.000 0.468 194 E N 0.338 120.548 120.200 0.018 0.000 2.197 194 E HA 0.572 4.922 4.350 -0.000 0.000 0.281 194 E C -1.025 175.588 176.600 0.023 0.000 0.995 194 E CA -0.384 56.028 56.400 0.019 0.000 0.808 194 E CB 1.829 31.543 29.700 0.023 0.000 1.093 194 E HN 0.200 nan 8.360 nan 0.000 0.394 195 T N 2.570 117.127 114.554 0.005 0.000 2.779 195 T HA 0.373 4.722 4.350 -0.000 0.000 0.280 195 T C -0.446 174.205 174.700 -0.082 0.000 0.987 195 T CA -0.624 61.458 62.100 -0.030 0.000 0.966 195 T CB 1.298 70.135 68.868 -0.052 0.000 0.933 195 T HN 0.359 nan 8.240 nan 0.000 0.442 196 T N 3.252 117.767 114.554 -0.065 0.000 2.912 196 T HA 0.450 4.800 4.350 -0.000 0.000 0.288 196 T C -0.603 173.854 174.700 -0.405 0.000 1.030 196 T CA -0.792 61.224 62.100 -0.140 0.000 1.020 196 T CB 0.933 69.913 68.868 0.187 0.000 1.056 196 T HN 0.490 nan 8.240 nan 0.000 0.480 197 H N 0.434 119.218 119.070 -0.476 0.000 2.472 197 H HA 0.472 5.028 4.556 -0.001 0.000 0.338 197 H C -1.076 173.697 175.328 -0.924 0.000 1.133 197 H CA -0.434 55.335 56.048 -0.465 0.000 1.216 197 H CB 1.403 30.987 29.762 -0.297 0.000 1.497 197 H HN 0.626 nan 8.280 nan 0.000 0.500 198 W N 1.577 122.639 121.300 -0.396 0.000 3.042 198 W HA 0.539 5.199 4.660 0.000 0.000 0.342 198 W C -0.902 175.365 176.519 -0.420 0.000 1.240 198 W CA -0.546 56.495 57.345 -0.506 0.000 1.166 198 W CB 1.347 30.302 29.460 -0.841 0.000 1.469 198 W HN 0.243 nan 8.180 nan 0.000 0.579 199 I N 2.519 123.144 120.570 0.091 0.000 2.478 199 I HA 0.573 4.743 4.170 -0.000 0.000 0.287 199 I C -0.342 175.899 176.117 0.206 0.000 1.042 199 I CA -1.064 60.325 61.300 0.147 0.000 1.067 199 I CB 1.328 39.382 38.000 0.091 0.000 1.233 199 I HN 0.516 nan 8.210 nan 0.000 0.431 200 A N 4.342 127.342 122.820 0.300 0.000 2.292 200 A HA 0.751 5.071 4.320 -0.000 0.000 0.319 200 A C -0.190 177.429 177.584 0.057 0.000 1.206 200 A CA -0.344 51.762 52.037 0.115 0.000 0.835 200 A CB 0.757 19.869 19.000 0.186 0.000 1.164 200 A HN 0.627 nan 8.150 nan 0.000 0.505 201 T N 3.387 117.918 114.554 -0.038 0.000 2.770 201 T HA 0.573 4.923 4.350 -0.000 0.000 0.283 201 T C -0.353 174.359 174.700 0.019 0.000 0.988 201 T CA 0.142 62.256 62.100 0.022 0.000 0.957 201 T CB 0.105 68.984 68.868 0.018 0.000 0.930 201 T HN 0.452 nan 8.240 nan 0.000 0.443 202 I N 2.084 122.717 120.570 0.103 0.000 2.498 202 I HA 0.535 4.705 4.170 -0.000 0.000 0.290 202 I C 0.674 176.903 176.117 0.187 0.000 1.032 202 I CA -1.129 60.258 61.300 0.144 0.000 1.073 202 I CB 2.061 40.160 38.000 0.165 0.000 1.251 202 I HN 0.670 nan 8.210 nan 0.000 0.426 203 G N 5.676 114.539 108.800 0.104 0.000 2.319 203 G HA2 0.561 4.521 3.960 -0.000 0.000 0.308 203 G HA3 0.561 4.521 3.960 -0.000 0.000 0.308 203 G C -1.162 173.746 174.900 0.013 0.000 1.117 203 G CA -0.170 44.955 45.100 0.042 0.000 0.903 203 G HN 0.669 nan 8.290 nan 0.000 0.436 204 Y N -0.047 120.133 120.300 -0.200 0.000 2.625 204 Y HA 0.790 5.340 4.550 -0.000 0.000 0.338 204 Y C -0.495 175.206 175.900 -0.331 0.000 1.123 204 Y CA -1.411 56.454 58.100 -0.391 0.000 1.046 204 Y CB 1.477 39.621 38.460 -0.527 0.000 1.299 204 Y HN 0.698 nan 8.280 nan 0.000 0.464 205 Q N 0.477 120.022 119.800 -0.425 0.000 2.648 205 Q HA 0.516 4.856 4.340 -0.000 0.000 0.300 205 Q C -2.387 173.368 176.000 -0.408 0.000 0.954 205 Q CA -1.131 54.469 55.803 -0.338 0.000 0.757 205 Q CB 2.526 31.134 28.738 -0.217 0.000 1.482 205 Q HN 0.806 nan 8.270 nan 0.000 0.437 206 Y N -0.032 120.241 120.300 -0.045 0.000 2.328 206 Y HA 0.529 5.079 4.550 -0.000 0.000 0.336 206 Y C -0.494 175.378 175.900 -0.046 0.000 0.960 206 Y CA -0.805 57.285 58.100 -0.016 0.000 1.134 206 Y CB 2.332 40.823 38.460 0.051 0.000 1.166 206 Y HN 0.386 nan 8.280 nan 0.000 0.464 207 V N 3.471 123.417 119.914 0.054 0.000 2.481 207 V HA 0.126 4.246 4.120 -0.000 0.000 0.286 207 V C 0.115 176.230 176.094 0.035 0.000 1.042 207 V CA -1.216 61.093 62.300 0.014 0.000 0.928 207 V CB 1.366 33.167 31.823 -0.037 0.000 0.986 207 V HN 0.749 nan 8.190 nan 0.000 0.462 208 N N 6.827 125.541 118.700 0.024 0.000 2.276 208 N HA -0.030 4.710 4.740 -0.000 0.000 0.279 208 N C -1.587 173.932 175.510 0.014 0.000 1.379 208 N CA -0.871 52.191 53.050 0.020 0.000 0.886 208 N CB 0.909 39.401 38.487 0.009 0.000 1.199 208 N HN 0.319 nan 8.380 nan 0.000 0.493 209 P HA -0.099 nan 4.420 nan 0.000 0.218 209 P C 1.080 178.385 177.300 0.008 0.000 1.148 209 P CA 1.059 64.167 63.100 0.014 0.000 0.822 209 P CB 0.175 31.887 31.700 0.019 0.000 0.784 210 S N -0.588 115.117 115.700 0.007 0.000 2.420 210 S HA -0.112 4.357 4.470 -0.000 0.000 0.237 210 S C 1.464 176.065 174.600 0.002 0.000 1.023 210 S CA 0.966 59.169 58.200 0.004 0.000 0.991 210 S CB -0.975 62.226 63.200 0.003 0.000 0.792 210 S HN 0.199 nan 8.310 nan 0.000 0.488 211 L N 1.212 122.436 121.223 0.001 0.000 2.627 211 L HA 0.225 4.565 4.340 -0.000 0.000 0.232 211 L C 0.654 177.522 176.870 -0.002 0.000 1.150 211 L CA -0.122 54.717 54.840 -0.002 0.000 0.917 211 L CB -0.518 41.538 42.059 -0.004 0.000 1.104 211 L HN 0.418 nan 8.230 nan 0.000 0.445 212 M N -2.496 117.104 119.600 -0.000 0.000 2.821 212 M HA 0.541 5.021 4.480 -0.000 0.000 0.304 212 M C 0.210 176.512 176.300 0.003 0.000 1.233 212 M CA -0.753 54.547 55.300 -0.001 0.000 0.851 212 M CB 1.524 34.122 32.600 -0.003 0.000 1.723 212 M HN -0.075 nan 8.290 nan 0.000 0.493 213 S N -0.674 115.028 115.700 0.003 0.000 2.585 213 S HA 0.104 4.574 4.470 -0.000 0.000 0.273 213 S C 0.693 175.298 174.600 0.009 0.000 1.339 213 S CA -0.124 58.079 58.200 0.006 0.000 1.028 213 S CB 1.268 64.472 63.200 0.006 0.000 0.906 213 S HN 0.944 nan 8.310 nan 0.000 0.528 214 E N 1.304 121.510 120.200 0.010 0.000 2.085 214 E HA -0.211 4.139 4.350 -0.000 0.000 0.194 214 E C 2.057 178.668 176.600 0.018 0.000 0.994 214 E CA 1.653 58.061 56.400 0.014 0.000 0.801 214 E CB -0.315 29.392 29.700 0.013 0.000 0.743 214 E HN 0.894 nan 8.360 nan 0.000 0.453 215 S N 0.187 115.896 115.700 0.015 0.000 2.383 215 S HA -0.069 4.401 4.470 -0.000 0.000 0.227 215 S C 2.198 176.811 174.600 0.021 0.000 1.026 215 S CA 0.917 59.128 58.200 0.018 0.000 0.981 215 S CB -0.213 62.995 63.200 0.014 0.000 0.818 215 S HN 0.363 nan 8.310 nan 0.000 0.472 216 A N 2.129 124.959 122.820 0.016 0.000 1.972 216 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 216 A C 2.369 179.965 177.584 0.020 0.000 1.169 216 A CA 1.190 53.235 52.037 0.015 0.000 0.635 216 A CB -0.595 18.408 19.000 0.006 0.000 0.810 216 A HN 0.563 nan 8.150 nan 0.000 0.446 217 R N -0.668 119.845 120.500 0.022 0.000 2.235 217 R HA 0.117 4.457 4.340 -0.000 0.000 0.213 217 R C 1.617 177.950 176.300 0.054 0.000 1.059 217 R CA 0.502 56.619 56.100 0.030 0.000 0.997 217 R CB -0.319 29.997 30.300 0.027 0.000 0.884 217 R HN 0.507 nan 8.270 nan 0.000 0.462 218 L N 0.161 121.416 121.223 0.053 0.000 2.275 218 L HA -0.114 4.225 4.340 -0.000 0.000 0.215 218 L C 2.021 178.950 176.870 0.099 0.000 1.119 218 L CA 1.471 56.351 54.840 0.068 0.000 0.790 218 L CB -0.290 41.799 42.059 0.050 0.000 0.919 218 L HN 0.339 nan 8.230 nan 0.000 0.443 219 T N -5.531 109.080 114.554 0.095 0.000 2.990 219 T HA 0.057 4.406 4.350 -0.000 0.000 0.249 219 T C 0.785 175.579 174.700 0.158 0.000 1.039 219 T CA -0.054 62.126 62.100 0.134 0.000 1.036 219 T CB 0.097 69.019 68.868 0.090 0.000 0.994 219 T HN 0.093 nan 8.240 nan 0.000 0.489 220 N N 1.448 120.183 118.700 0.058 0.000 2.697 220 N HA 0.368 5.108 4.740 -0.000 0.000 0.253 220 N C -2.645 172.808 175.510 -0.094 0.000 1.604 220 N CA -1.875 51.115 53.050 -0.100 0.000 0.772 220 N CB 1.303 39.730 38.487 -0.100 0.000 1.267 220 N HN -0.100 nan 8.380 nan 0.000 0.510 221 P HA -0.144 nan 4.420 nan 0.000 0.216 221 P C 0.807 178.117 177.300 0.017 0.000 1.154 221 P CA 1.351 64.475 63.100 0.040 0.000 0.865 221 P CB 0.326 32.110 31.700 0.140 0.000 0.789 222 L N -3.350 117.858 121.223 -0.024 0.000 2.607 222 L HA 0.331 4.671 4.340 -0.000 0.000 0.228 222 L C 1.123 178.061 176.870 0.114 0.000 1.123 222 L CA 0.368 55.239 54.840 0.052 0.000 0.890 222 L CB -0.795 41.321 42.059 0.095 0.000 1.103 222 L HN 0.090 nan 8.230 nan 0.000 0.468 223 G N 1.191 109.985 108.800 -0.010 0.000 2.272 223 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.280 223 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.280 223 G C 0.017 174.899 174.900 -0.030 0.000 1.067 223 G CA -0.251 44.843 45.100 -0.011 0.000 0.902 223 G HN 0.217 nan 8.290 nan 0.000 0.500 224 F N 1.199 120.939 119.950 -0.351 0.000 2.572 224 F HA 0.483 5.010 4.527 -0.000 0.000 0.370 224 F C 0.453 176.054 175.800 -0.332 0.000 1.103 224 F CA -0.091 57.591 58.000 -0.530 0.000 1.286 224 F CB 0.688 39.250 39.000 -0.730 0.000 1.105 224 F HN 0.277 nan 8.300 nan 0.000 0.583 225 N N 4.987 123.123 118.700 -0.941 0.000 2.455 225 N HA 0.270 5.010 4.740 -0.000 0.000 0.285 225 N C -2.205 172.855 175.510 -0.749 0.000 1.080 225 N CA -0.468 52.203 53.050 -0.631 0.000 0.932 225 N CB 1.981 40.268 38.487 -0.334 0.000 1.610 225 N HN 0.416 nan 8.380 nan 0.000 0.493 226 V N 2.946 122.490 119.914 -0.618 0.000 2.383 226 V HA 0.226 4.345 4.120 -0.000 0.000 0.275 226 V C 1.518 177.449 176.094 -0.272 0.000 1.036 226 V CA -0.201 61.787 62.300 -0.521 0.000 0.889 226 V CB 1.049 32.416 31.823 -0.759 0.000 0.985 226 V HN 0.866 nan 8.190 nan 0.000 0.459 227 T N -0.187 114.249 114.554 -0.196 0.000 3.044 227 T HA 0.160 4.510 4.350 -0.000 0.000 0.250 227 T C 0.537 175.209 174.700 -0.048 0.000 1.081 227 T CA 0.452 62.485 62.100 -0.111 0.000 1.040 227 T CB 0.141 68.945 68.868 -0.107 0.000 0.962 227 T HN 0.781 nan 8.240 nan 0.000 0.506 228 S N -0.242 115.444 115.700 -0.023 0.000 2.548 228 S HA 0.589 5.058 4.470 -0.000 0.000 0.278 228 S C -1.857 172.828 174.600 0.142 0.000 1.150 228 S CA -1.070 57.162 58.200 0.053 0.000 0.907 228 S CB 1.505 64.725 63.200 0.033 0.000 1.108 228 S HN 0.286 nan 8.310 nan 0.000 0.459 229 Y N 1.745 122.062 120.300 0.028 0.000 2.442 229 Y HA 0.766 5.316 4.550 -0.000 0.000 0.344 229 Y C -0.480 175.474 175.900 0.091 0.000 0.976 229 Y CA -0.722 57.422 58.100 0.073 0.000 1.040 229 Y CB 1.869 40.412 38.460 0.138 0.000 1.228 229 Y HN 1.031 nan 8.280 nan 0.000 0.451 230 R N 4.764 125.053 120.500 -0.351 0.000 2.533 230 R HA 0.707 5.046 4.340 -0.000 0.000 0.288 230 R C -2.406 173.692 176.300 -0.337 0.000 1.039 230 R CA -0.658 55.309 56.100 -0.222 0.000 0.909 230 R CB 1.637 31.894 30.300 -0.072 0.000 1.195 230 R HN 0.557 nan 8.270 nan 0.000 0.438 231 V N 4.378 124.186 119.914 -0.176 0.000 2.444 231 V HA 0.410 4.530 4.120 -0.000 0.000 0.294 231 V C -0.814 175.359 176.094 0.131 0.000 1.022 231 V CA -0.729 61.551 62.300 -0.032 0.000 0.850 231 V CB 1.829 33.641 31.823 -0.020 0.000 0.992 231 V HN 0.730 nan 8.190 nan 0.000 0.426 232 D N 6.056 126.584 120.400 0.214 0.000 2.498 232 D HA 0.425 5.065 4.640 -0.000 0.000 0.247 232 D C -2.672 173.807 176.300 0.298 0.000 1.070 232 D CA -1.218 52.925 54.000 0.238 0.000 0.842 232 D CB 2.977 43.842 40.800 0.109 0.000 1.361 232 D HN 0.268 nan 8.370 nan 0.000 0.484 233 P HA 0.075 nan 4.420 nan 0.000 0.272 233 P C -0.485 176.684 177.300 -0.218 0.000 1.223 233 P CA -0.122 62.787 63.100 -0.318 0.000 0.784 233 P CB 1.230 32.687 31.700 -0.405 0.000 0.923 234 E N 1.474 121.484 120.200 -0.317 0.000 2.751 234 E HA 0.543 4.893 4.350 -0.000 0.000 0.219 234 E C -0.469 176.020 176.600 -0.185 0.000 1.060 234 E CA -0.282 56.008 56.400 -0.184 0.000 0.893 234 E CB -0.232 29.382 29.700 -0.143 0.000 1.300 234 E HN 0.515 nan 8.360 nan 0.000 0.433 235 M N 0.000 119.504 119.600 -0.160 0.000 2.572 235 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 235 M CA 0.000 nan 55.300 nan 0.000 0.988 235 M CB 0.000 nan 32.600 nan 0.000 1.302 235 M HN 0.000 nan 8.290 nan 0.000 0.411