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_B DATA FIRST_RESID 97 DATA SEQUENCE SYDTVMDKYW LSQYVIARET YDWYTLQKDY ETVGMLSSPS EGQSYASQFQ DATA SEQUENCE GDKALDKQYG SNVRTSVTIV SIVPNGKGIG TVRFAKTTKR TXXXXDGETT 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 0.000 174.689 174.600 0.148 0.000 1.055 97 S CA 0.000 58.266 58.200 0.110 0.000 1.107 97 S CB 0.000 63.267 63.200 0.111 0.000 0.593 98 Y N 2.612 122.929 120.300 0.028 0.000 2.132 98 Y HA -0.268 4.283 4.550 0.001 0.000 0.280 98 Y C 1.622 177.549 175.900 0.045 0.000 1.193 98 Y CA 2.715 60.830 58.100 0.024 0.000 1.157 98 Y CB -0.117 38.350 38.460 0.012 0.000 0.966 98 Y HN 0.773 nan 8.280 nan 0.000 0.511 99 D N -0.542 120.070 120.400 0.354 0.000 2.092 99 D HA -0.183 4.458 4.640 0.001 0.000 0.193 99 D C 2.160 178.577 176.300 0.195 0.000 0.994 99 D CA 2.178 56.343 54.000 0.275 0.000 0.828 99 D CB -0.723 40.208 40.800 0.218 0.000 0.963 99 D HN 0.389 nan 8.370 nan 0.000 0.450 100 T N 0.970 115.618 114.554 0.156 0.000 2.665 100 T HA -0.128 4.222 4.350 0.001 0.000 0.268 100 T C 2.267 177.015 174.700 0.081 0.000 1.035 100 T CA 1.194 63.373 62.100 0.132 0.000 1.151 100 T CB -0.448 68.482 68.868 0.103 0.000 0.862 100 T HN -0.028 nan 8.240 nan 0.000 0.438 101 V N 1.231 121.154 119.914 0.015 0.000 2.332 101 V HA -0.195 3.926 4.120 0.001 0.000 0.248 101 V C 2.433 178.491 176.094 -0.061 0.000 1.055 101 V CA 1.850 64.119 62.300 -0.051 0.000 1.038 101 V CB -0.622 31.122 31.823 -0.131 0.000 0.651 101 V HN 0.387 nan 8.190 nan 0.000 0.450 102 M N 0.576 120.135 119.600 -0.068 0.000 2.175 102 M HA -0.122 4.359 4.480 0.001 0.000 0.264 102 M C 1.580 178.011 176.300 0.218 0.000 1.063 102 M CA 1.679 56.998 55.300 0.031 0.000 1.119 102 M CB -0.810 31.830 32.600 0.066 0.000 1.377 102 M HN 0.310 nan 8.290 nan 0.000 0.415 103 D N 0.019 120.570 120.400 0.252 0.000 2.117 103 D HA -0.141 4.499 4.640 0.001 0.000 0.197 103 D C 1.919 178.213 176.300 -0.011 0.000 0.987 103 D CA 1.233 55.371 54.000 0.230 0.000 0.829 103 D CB -0.273 40.712 40.800 0.309 0.000 0.961 103 D HN 0.419 nan 8.370 nan 0.000 0.460 104 K N -0.296 120.106 120.400 0.004 0.000 2.103 104 K HA -0.187 4.133 4.320 0.001 0.000 0.207 104 K C 2.151 178.670 176.600 -0.135 0.000 1.048 104 K CA 0.805 57.062 56.287 -0.049 0.000 0.930 104 K CB -0.264 32.229 32.500 -0.011 0.000 0.716 104 K HN 0.213 nan 8.250 nan 0.000 0.444 105 Y N -0.158 119.966 120.300 -0.294 0.000 2.242 105 Y HA -0.228 4.323 4.550 0.001 0.000 0.291 105 Y C 1.537 177.010 175.900 -0.712 0.000 1.137 105 Y CA 1.389 59.189 58.100 -0.499 0.000 1.181 105 Y CB -0.255 37.830 38.460 -0.625 0.000 0.989 105 Y HN 0.087 nan 8.280 nan 0.000 0.527 106 W N -0.221 120.735 121.300 -0.574 0.000 2.476 106 W HA -0.008 4.653 4.660 0.001 0.000 0.281 106 W C 2.119 178.130 176.519 -0.848 0.000 1.230 106 W CA 0.696 57.425 57.345 -1.028 0.000 1.287 106 W CB -0.341 28.005 29.460 -1.856 0.000 1.108 106 W HN -0.018 nan 8.180 nan 0.000 0.567 107 L N -0.373 120.597 121.223 -0.421 0.000 2.083 107 L HA -0.224 4.117 4.340 0.001 0.000 0.209 107 L C 2.673 179.477 176.870 -0.109 0.000 1.083 107 L CA 1.486 56.230 54.840 -0.159 0.000 0.752 107 L CB -0.981 40.987 42.059 -0.152 0.000 0.899 107 L HN -0.032 nan 8.230 nan 0.000 0.433 108 S N -0.815 114.747 115.700 -0.231 0.000 2.345 108 S HA -0.192 4.278 4.470 0.001 0.000 0.220 108 S C 2.047 176.492 174.600 -0.259 0.000 1.031 108 S CA 1.043 59.112 58.200 -0.219 0.000 0.996 108 S CB -0.058 62.998 63.200 -0.241 0.000 0.882 108 S HN 0.364 nan 8.310 nan 0.000 0.445 109 Q N -0.264 119.280 119.800 -0.426 0.000 2.112 109 Q HA -0.164 4.177 4.340 0.001 0.000 0.206 109 Q C 1.889 177.781 176.000 -0.179 0.000 0.987 109 Q CA 1.805 57.387 55.803 -0.368 0.000 0.858 109 Q CB -0.816 27.593 28.738 -0.549 0.000 0.905 109 Q HN 0.790 nan 8.270 nan 0.000 0.420 110 Y N 1.023 121.209 120.300 -0.190 0.000 2.097 110 Y HA -0.234 4.317 4.550 0.001 0.000 0.282 110 Y C 2.351 178.139 175.900 -0.186 0.000 1.152 110 Y CA 1.431 59.465 58.100 -0.109 0.000 1.136 110 Y CB -0.250 38.246 38.460 0.060 0.000 0.975 110 Y HN -0.142 nan 8.280 nan 0.000 0.498 111 V N 0.335 120.207 119.914 -0.069 0.000 2.407 111 V HA -0.317 3.803 4.120 0.001 0.000 0.248 111 V C 2.345 178.253 176.094 -0.310 0.000 1.055 111 V CA 2.012 64.185 62.300 -0.212 0.000 1.049 111 V CB -0.613 31.045 31.823 -0.276 0.000 0.662 111 V HN 0.441 nan 8.190 nan 0.000 0.455 112 I N 0.232 120.657 120.570 -0.242 0.000 2.179 112 I HA -0.236 3.935 4.170 0.001 0.000 0.242 112 I C 2.667 178.673 176.117 -0.184 0.000 1.088 112 I CA 1.522 62.715 61.300 -0.180 0.000 1.357 112 I CB -0.558 37.355 38.000 -0.144 0.000 1.051 112 I HN 0.300 nan 8.210 nan 0.000 0.409 113 A N 0.731 123.397 122.820 -0.257 0.000 1.877 113 A HA -0.256 4.065 4.320 0.001 0.000 0.216 113 A C 2.401 179.787 177.584 -0.330 0.000 1.186 113 A CA 1.955 53.825 52.037 -0.279 0.000 0.620 113 A CB -0.639 18.158 19.000 -0.339 0.000 0.822 113 A HN 0.346 nan 8.150 nan 0.000 0.443 114 R N -0.684 119.500 120.500 -0.526 0.000 2.092 114 R HA -0.087 4.253 4.340 0.001 0.000 0.231 114 R C 1.501 177.749 176.300 -0.088 0.000 1.119 114 R CA 1.537 57.324 56.100 -0.523 0.000 0.970 114 R CB -0.060 29.694 30.300 -0.909 0.000 0.864 114 R HN 0.397 nan 8.270 nan 0.000 0.440 115 E N -0.128 120.025 120.200 -0.079 0.000 2.447 115 E HA 0.042 4.392 4.350 0.001 0.000 0.195 115 E C 0.056 176.747 176.600 0.152 0.000 1.028 115 E CA 0.360 56.806 56.400 0.076 0.000 0.876 115 E CB 0.453 30.176 29.700 0.039 0.000 0.885 115 E HN 0.202 nan 8.360 nan 0.000 0.500 116 T N 0.734 115.353 114.554 0.108 0.000 2.899 116 T HA 0.182 4.532 4.350 0.001 0.000 0.295 116 T C -0.719 174.127 174.700 0.243 0.000 1.033 116 T CA 0.038 62.224 62.100 0.144 0.000 1.084 116 T CB 0.568 69.468 68.868 0.053 0.000 0.979 116 T HN 0.005 nan 8.240 nan 0.000 0.532 117 Y N 2.343 122.754 120.300 0.185 0.000 2.322 117 Y HA 0.430 4.980 4.550 0.001 0.000 0.324 117 Y C -1.223 174.801 175.900 0.207 0.000 1.027 117 Y CA -0.982 57.268 58.100 0.250 0.000 1.179 117 Y CB 1.093 39.740 38.460 0.310 0.000 1.136 117 Y HN 0.511 nan 8.280 nan 0.000 0.449 118 D N 6.132 126.249 120.400 -0.471 0.000 2.616 118 D HA -0.001 4.639 4.640 0.001 0.000 0.238 118 D C 0.385 176.507 176.300 -0.296 0.000 1.354 118 D CA -0.424 53.463 54.000 -0.188 0.000 0.970 118 D CB 0.717 41.512 40.800 -0.009 0.000 1.369 118 D HN 0.885 nan 8.370 nan 0.000 0.585 119 W N 3.931 125.005 121.300 -0.376 0.000 2.290 119 W HA -0.290 4.371 4.660 0.001 0.000 0.311 119 W C 0.159 176.404 176.519 -0.456 0.000 1.238 119 W CA 1.261 58.348 57.345 -0.431 0.000 1.255 119 W CB 0.093 29.263 29.460 -0.484 0.000 1.145 119 W HN 0.528 nan 8.180 nan 0.000 0.506 120 Y N 0.301 120.557 120.300 -0.073 0.000 2.502 120 Y HA -0.024 4.526 4.550 0.001 0.000 0.295 120 Y C 2.107 177.908 175.900 -0.164 0.000 1.193 120 Y CA 1.381 59.395 58.100 -0.144 0.000 1.295 120 Y CB -0.436 38.021 38.460 -0.004 0.000 1.059 120 Y HN -0.036 nan 8.280 nan 0.000 0.514 121 T N -5.372 109.117 114.554 -0.108 0.000 3.080 121 T HA 0.039 4.389 4.350 0.001 0.000 0.280 121 T C 1.327 175.922 174.700 -0.174 0.000 0.926 121 T CA -0.076 61.962 62.100 -0.103 0.000 0.883 121 T CB -0.562 68.278 68.868 -0.048 0.000 1.194 121 T HN 0.136 nan 8.240 nan 0.000 0.541 122 L N 2.079 123.132 121.223 -0.283 0.000 1.997 122 L HA -0.073 4.267 4.340 0.001 0.000 0.216 122 L C 2.643 179.360 176.870 -0.255 0.000 1.074 122 L CA 2.518 57.171 54.840 -0.312 0.000 0.763 122 L CB -0.831 40.958 42.059 -0.450 0.000 0.890 122 L HN 0.481 nan 8.230 nan 0.000 0.434 123 Q N -0.841 118.783 119.800 -0.293 0.000 2.096 123 Q HA -0.264 4.077 4.340 0.001 0.000 0.204 123 Q C 2.176 178.127 176.000 -0.081 0.000 0.982 123 Q CA 2.073 57.755 55.803 -0.202 0.000 0.850 123 Q CB -0.028 28.579 28.738 -0.218 0.000 0.901 123 Q HN 0.571 nan 8.270 nan 0.000 0.422 124 K N 0.134 120.477 120.400 -0.094 0.000 2.025 124 K HA -0.129 4.192 4.320 0.001 0.000 0.207 124 K C 1.800 178.362 176.600 -0.063 0.000 1.049 124 K CA 1.402 57.652 56.287 -0.062 0.000 0.933 124 K CB -0.020 32.444 32.500 -0.060 0.000 0.714 124 K HN 0.264 nan 8.250 nan 0.000 0.438 125 D N 0.352 120.703 120.400 -0.082 0.000 2.097 125 D HA -0.192 4.449 4.640 0.001 0.000 0.195 125 D C 1.844 178.074 176.300 -0.117 0.000 0.989 125 D CA 1.157 55.092 54.000 -0.109 0.000 0.827 125 D CB -0.400 40.342 40.800 -0.096 0.000 0.966 125 D HN 0.159 nan 8.370 nan 0.000 0.456 126 Y N 1.853 122.045 120.300 -0.179 0.000 2.114 126 Y HA -0.223 4.328 4.550 0.001 0.000 0.282 126 Y C 2.227 178.057 175.900 -0.116 0.000 1.165 126 Y CA 1.825 59.857 58.100 -0.114 0.000 1.148 126 Y CB -0.095 38.236 38.460 -0.215 0.000 0.972 126 Y HN -0.020 nan 8.280 nan 0.000 0.504 127 E N -1.251 118.950 120.200 0.002 0.000 2.150 127 E HA -0.161 4.190 4.350 0.001 0.000 0.193 127 E C 2.002 178.535 176.600 -0.113 0.000 0.985 127 E CA 1.536 57.903 56.400 -0.055 0.000 0.814 127 E CB -0.036 29.663 29.700 -0.002 0.000 0.752 127 E HN 0.491 nan 8.360 nan 0.000 0.466 128 T N 0.349 114.825 114.554 -0.129 0.000 2.770 128 T HA -0.107 4.243 4.350 0.001 0.000 0.263 128 T C 2.068 176.652 174.700 -0.193 0.000 1.039 128 T CA 0.941 62.970 62.100 -0.118 0.000 1.142 128 T CB -0.189 68.609 68.868 -0.116 0.000 0.868 128 T HN -0.019 nan 8.240 nan 0.000 0.435 129 V N 1.685 121.362 119.914 -0.394 0.000 2.287 129 V HA -0.166 3.954 4.120 0.001 0.000 0.248 129 V C 2.865 178.768 176.094 -0.319 0.000 1.053 129 V CA 2.077 64.034 62.300 -0.572 0.000 1.027 129 V CB -1.531 29.604 31.823 -1.146 0.000 0.646 129 V HN 0.608 nan 8.190 nan 0.000 0.447 130 G N 0.934 109.536 108.800 -0.330 0.000 2.553 130 G HA2 -0.383 3.578 3.960 0.001 0.000 0.218 130 G HA3 -0.383 3.578 3.960 0.001 0.000 0.218 130 G C 1.578 176.408 174.900 -0.117 0.000 1.195 130 G CA 1.746 46.712 45.100 -0.224 0.000 0.779 130 G HN 0.640 nan 8.290 nan 0.000 0.577 131 M N -0.589 118.959 119.600 -0.085 0.000 2.394 131 M HA 0.287 4.767 4.480 0.001 0.000 0.264 131 M C 2.074 178.359 176.300 -0.024 0.000 1.073 131 M CA 1.321 56.594 55.300 -0.045 0.000 1.111 131 M CB -0.296 32.289 32.600 -0.025 0.000 1.401 131 M HN 0.114 nan 8.290 nan 0.000 0.448 132 L N 0.456 121.691 121.223 0.020 0.000 2.558 132 L HA 0.213 4.553 4.340 0.001 0.000 0.225 132 L C 0.299 177.164 176.870 -0.007 0.000 1.128 132 L CA -0.385 54.507 54.840 0.087 0.000 0.868 132 L CB -0.105 42.163 42.059 0.347 0.000 1.006 132 L HN 0.234 nan 8.230 nan 0.000 0.454 133 S N -0.647 115.051 115.700 -0.003 0.000 2.638 133 S HA 0.434 4.905 4.470 0.001 0.000 0.298 133 S C 0.188 174.741 174.600 -0.079 0.000 1.111 133 S CA -0.764 57.409 58.200 -0.045 0.000 1.027 133 S CB 1.977 65.190 63.200 0.021 0.000 1.064 133 S HN 0.254 nan 8.310 nan 0.000 0.525 134 S N 1.166 116.814 115.700 -0.086 0.000 2.624 134 S HA 0.303 4.773 4.470 0.001 0.000 0.263 134 S C -2.098 172.480 174.600 -0.038 0.000 1.287 134 S CA -0.941 57.217 58.200 -0.069 0.000 0.990 134 S CB -0.131 63.026 63.200 -0.072 0.000 0.950 134 S HN 0.342 nan 8.310 nan 0.000 0.561 135 P HA -0.162 nan 4.420 nan 0.000 0.215 135 P C 1.919 179.220 177.300 0.001 0.000 1.157 135 P CA 2.028 65.119 63.100 -0.014 0.000 0.874 135 P CB -0.245 31.447 31.700 -0.013 0.000 0.790 136 S N -0.669 115.033 115.700 0.003 0.000 2.348 136 S HA -0.180 4.291 4.470 0.001 0.000 0.221 136 S C 1.901 176.524 174.600 0.038 0.000 1.033 136 S CA 1.113 59.325 58.200 0.019 0.000 1.010 136 S CB -1.272 61.938 63.200 0.016 0.000 0.891 136 S HN 0.060 nan 8.310 nan 0.000 0.442 137 E N 1.688 121.909 120.200 0.036 0.000 2.153 137 E HA -0.017 4.334 4.350 0.001 0.000 0.194 137 E C 2.283 178.927 176.600 0.074 0.000 0.988 137 E CA 1.121 57.561 56.400 0.066 0.000 0.811 137 E CB -1.053 28.680 29.700 0.055 0.000 0.746 137 E HN 0.673 nan 8.360 nan 0.000 0.466 138 G N 0.883 109.705 108.800 0.037 0.000 2.422 138 G HA2 -0.312 3.648 3.960 0.001 0.000 0.218 138 G HA3 -0.312 3.648 3.960 0.001 0.000 0.218 138 G C 1.640 176.591 174.900 0.086 0.000 1.146 138 G CA 0.887 46.006 45.100 0.031 0.000 0.769 138 G HN 0.229 nan 8.290 nan 0.000 0.547 139 Q N 0.905 120.744 119.800 0.066 0.000 2.079 139 Q HA -0.031 4.309 4.340 0.001 0.000 0.200 139 Q C 2.683 178.735 176.000 0.086 0.000 0.974 139 Q CA 1.899 57.743 55.803 0.069 0.000 0.840 139 Q CB -0.729 28.037 28.738 0.047 0.000 0.898 139 Q HN 0.347 nan 8.270 nan 0.000 0.430 140 S N -0.999 114.759 115.700 0.096 0.000 2.365 140 S HA -0.237 4.233 4.470 0.001 0.000 0.225 140 S C 1.869 176.547 174.600 0.130 0.000 1.039 140 S CA 1.501 59.763 58.200 0.104 0.000 1.033 140 S CB -0.701 62.572 63.200 0.122 0.000 0.887 140 S HN 0.655 nan 8.310 nan 0.000 0.447 141 Y N 1.960 122.287 120.300 0.046 0.000 2.133 141 Y HA 0.049 4.599 4.550 0.001 0.000 0.287 141 Y C 2.439 178.454 175.900 0.192 0.000 1.134 141 Y CA 1.449 59.590 58.100 0.068 0.000 1.133 141 Y CB -1.156 37.282 38.460 -0.036 0.000 0.987 141 Y HN 0.271 nan 8.280 nan 0.000 0.502 142 A N 0.150 122.956 122.820 -0.024 0.000 2.024 142 A HA -0.198 4.122 4.320 0.001 0.000 0.220 142 A C 2.416 180.068 177.584 0.113 0.000 1.164 142 A CA 2.014 54.101 52.037 0.082 0.000 0.643 142 A CB -1.433 17.672 19.000 0.176 0.000 0.806 142 A HN 0.688 nan 8.150 nan 0.000 0.451 143 S N 0.087 115.810 115.700 0.037 0.000 2.402 143 S HA -0.317 4.154 4.470 0.001 0.000 0.233 143 S C 1.757 176.316 174.600 -0.069 0.000 1.030 143 S CA 1.631 59.833 58.200 0.004 0.000 1.003 143 S CB -0.681 62.520 63.200 0.001 0.000 0.813 143 S HN 0.748 nan 8.310 nan 0.000 0.477 144 Q N -0.262 119.437 119.800 -0.167 0.000 2.291 144 Q HA 0.090 4.430 4.340 0.001 0.000 0.205 144 Q C 1.007 176.663 176.000 -0.573 0.000 0.970 144 Q CA 1.151 56.711 55.803 -0.406 0.000 0.876 144 Q CB -0.312 28.065 28.738 -0.601 0.000 0.935 144 Q HN 0.747 nan 8.270 nan 0.000 0.455 145 F N 0.417 120.285 119.950 -0.136 0.000 2.721 145 F HA 0.167 4.695 4.527 0.001 0.000 0.301 145 F C 0.695 176.443 175.800 -0.086 0.000 1.096 145 F CA -0.235 57.697 58.000 -0.113 0.000 1.308 145 F CB 0.461 39.379 39.000 -0.136 0.000 1.086 145 F HN -0.086 nan 8.300 nan 0.000 0.587 146 Q N 0.428 120.266 119.800 0.063 0.000 2.260 146 Q HA 0.518 4.858 4.340 0.001 0.000 0.242 146 Q C 0.687 176.681 176.000 -0.011 0.000 0.932 146 Q CA 0.148 55.972 55.803 0.036 0.000 0.891 146 Q CB 1.365 30.127 28.738 0.040 0.000 1.222 146 Q HN 0.317 nan 8.270 nan 0.000 0.453 147 G N 1.601 110.397 108.800 -0.008 0.000 2.698 147 G HA2 -0.199 3.762 3.960 0.001 0.000 0.225 147 G HA3 -0.199 3.762 3.960 0.001 0.000 0.225 147 G C -0.676 174.206 174.900 -0.030 0.000 1.345 147 G CA -0.304 44.782 45.100 -0.023 0.000 0.871 147 G HN 0.706 nan 8.290 nan 0.000 0.540 148 D N 0.346 120.723 120.400 -0.038 0.000 2.398 148 D HA 0.359 5.000 4.640 0.001 0.000 0.210 148 D C 2.130 178.389 176.300 -0.068 0.000 1.094 148 D CA 1.183 55.158 54.000 -0.041 0.000 0.839 148 D CB 0.390 41.172 40.800 -0.030 0.000 0.963 148 D HN 0.844 nan 8.370 nan 0.000 0.506 149 K N 0.624 120.972 120.400 -0.086 0.000 2.404 149 K HA 0.503 4.824 4.320 0.001 0.000 0.194 149 K C 0.990 177.478 176.600 -0.186 0.000 1.023 149 K CA 0.309 56.524 56.287 -0.121 0.000 1.094 149 K CB -0.316 32.120 32.500 -0.107 0.000 0.841 149 K HN 0.201 nan 8.250 nan 0.000 0.523 150 A N 1.005 123.729 122.820 -0.161 0.000 2.566 150 A HA 0.321 4.641 4.320 0.001 0.000 0.245 150 A C 1.526 178.929 177.584 -0.301 0.000 1.056 150 A CA -0.152 51.764 52.037 -0.202 0.000 0.757 150 A CB -0.307 18.654 19.000 -0.066 0.000 0.979 150 A HN 0.477 nan 8.150 nan 0.000 0.508 151 L N 1.573 122.479 121.223 -0.529 0.000 2.081 151 L HA -0.251 4.089 4.340 0.001 0.000 0.212 151 L C 2.378 179.012 176.870 -0.393 0.000 1.080 151 L CA 1.951 56.317 54.840 -0.790 0.000 0.754 151 L CB -0.628 40.865 42.059 -0.943 0.000 0.893 151 L HN 0.956 nan 8.230 nan 0.000 0.433 152 D N 0.223 120.711 120.400 0.147 0.000 2.117 152 D HA -0.212 4.428 4.640 0.001 0.000 0.198 152 D C 1.787 178.248 176.300 0.268 0.000 0.982 152 D CA 1.205 55.512 54.000 0.513 0.000 0.828 152 D CB -0.284 40.885 40.800 0.614 0.000 0.967 152 D HN 0.325 nan 8.370 nan 0.000 0.464 153 K N -0.132 120.327 120.400 0.099 0.000 2.217 153 K HA -0.090 4.231 4.320 0.001 0.000 0.202 153 K C 2.320 178.890 176.600 -0.051 0.000 1.051 153 K CA 0.775 57.076 56.287 0.022 0.000 0.952 153 K CB 0.061 32.560 32.500 -0.001 0.000 0.736 153 K HN 0.127 nan 8.250 nan 0.000 0.453 154 Q N -0.281 119.444 119.800 -0.125 0.000 2.107 154 Q HA 0.005 4.346 4.340 0.001 0.000 0.195 154 Q C 1.661 177.660 176.000 -0.002 0.000 0.964 154 Q CA 1.128 56.849 55.803 -0.136 0.000 0.833 154 Q CB 0.095 28.647 28.738 -0.309 0.000 0.910 154 Q HN 0.373 nan 8.270 nan 0.000 0.465 155 Y N -0.350 119.849 120.300 -0.168 0.000 2.184 155 Y HA -0.010 4.540 4.550 0.001 0.000 0.290 155 Y C 1.652 177.483 175.900 -0.115 0.000 1.129 155 Y CA -0.004 57.979 58.100 -0.195 0.000 1.144 155 Y CB -0.136 38.020 38.460 -0.507 0.000 0.995 155 Y HN 0.395 nan 8.280 nan 0.000 0.513 156 G N 0.702 109.543 108.800 0.068 0.000 2.547 156 G HA2 -0.373 3.588 3.960 0.001 0.000 0.271 156 G HA3 -0.373 3.588 3.960 0.001 0.000 0.271 156 G C 0.561 175.301 174.900 -0.268 0.000 1.209 156 G CA 0.397 45.274 45.100 -0.371 0.000 0.959 156 G HN 0.553 nan 8.290 nan 0.000 0.563 157 S N 0.240 115.652 115.700 -0.479 0.000 2.574 157 S HA 0.287 4.758 4.470 0.001 0.000 0.242 157 S C 0.970 175.582 174.600 0.020 0.000 0.982 157 S CA 0.600 58.697 58.200 -0.170 0.000 0.977 157 S CB 0.168 63.184 63.200 -0.307 0.000 0.814 157 S HN 0.570 nan 8.310 nan 0.000 0.464 158 N N 0.982 119.683 118.700 0.002 0.000 2.236 158 N HA 0.236 4.977 4.740 0.001 0.000 0.196 158 N C -0.481 175.029 175.510 0.001 0.000 1.114 158 N CA 0.218 53.270 53.050 0.004 0.000 0.859 158 N CB 1.218 39.685 38.487 -0.033 0.000 0.982 158 N HN 0.301 nan 8.380 nan 0.000 0.493 159 V N 0.588 120.521 119.914 0.032 0.000 2.841 159 V HA 0.454 4.575 4.120 0.001 0.000 0.310 159 V C -0.392 175.784 176.094 0.136 0.000 1.090 159 V CA -0.956 61.303 62.300 -0.068 0.000 0.930 159 V CB 3.270 34.804 31.823 -0.481 0.000 1.014 159 V HN -0.024 nan 8.190 nan 0.000 0.425 160 R N 1.470 122.031 120.500 0.102 0.000 2.574 160 R HA 0.704 5.045 4.340 0.001 0.000 0.288 160 R C -1.394 174.995 176.300 0.147 0.000 1.004 160 R CA -0.298 55.924 56.100 0.204 0.000 0.895 160 R CB 2.208 32.607 30.300 0.164 0.000 1.191 160 R HN 0.762 nan 8.270 nan 0.000 0.444 161 T N 2.394 117.077 114.554 0.215 0.000 2.864 161 T HA 0.310 4.660 4.350 0.001 0.000 0.310 161 T C -0.790 174.011 174.700 0.168 0.000 1.040 161 T CA -0.399 61.805 62.100 0.174 0.000 0.977 161 T CB 1.399 70.391 68.868 0.207 0.000 0.976 161 T HN 0.447 nan 8.240 nan 0.000 0.459 162 S N 2.178 117.958 115.700 0.133 0.000 2.585 162 S HA 0.621 5.091 4.470 0.001 0.000 0.277 162 S C 0.162 174.849 174.600 0.145 0.000 1.241 162 S CA -0.718 57.553 58.200 0.119 0.000 1.041 162 S CB 1.192 64.447 63.200 0.092 0.000 0.987 162 S HN 0.471 nan 8.310 nan 0.000 0.512 163 V N 2.383 122.378 119.914 0.136 0.000 2.547 163 V HA 0.567 4.687 4.120 0.001 0.000 0.299 163 V C -0.010 176.176 176.094 0.154 0.000 1.040 163 V CA -0.475 61.938 62.300 0.189 0.000 0.913 163 V CB 1.985 33.880 31.823 0.119 0.000 0.992 163 V HN 0.907 nan 8.190 nan 0.000 0.449 164 T N 5.450 120.133 114.554 0.215 0.000 2.965 164 T HA 0.461 4.812 4.350 0.001 0.000 0.306 164 T C -0.342 174.490 174.700 0.221 0.000 0.991 164 T CA -0.288 61.912 62.100 0.166 0.000 1.001 164 T CB 0.534 69.488 68.868 0.143 0.000 0.984 164 T HN 0.297 nan 8.240 nan 0.000 0.446 165 I N 3.846 124.509 120.570 0.155 0.000 2.648 165 I HA 0.097 4.268 4.170 0.001 0.000 0.284 165 I C 1.297 177.506 176.117 0.154 0.000 1.153 165 I CA 0.328 61.728 61.300 0.166 0.000 1.426 165 I CB 1.129 39.171 38.000 0.070 0.000 1.381 165 I HN 0.415 nan 8.210 nan 0.000 0.571 166 V N 4.045 124.066 119.914 0.179 0.000 2.806 166 V HA 0.082 4.202 4.120 0.001 0.000 0.239 166 V C 0.604 176.755 176.094 0.095 0.000 1.113 166 V CA 0.890 63.268 62.300 0.129 0.000 1.137 166 V CB 0.570 32.475 31.823 0.137 0.000 0.865 166 V HN 0.917 nan 8.190 nan 0.000 0.482 167 S N -0.649 115.116 115.700 0.108 0.000 2.547 167 S HA 0.743 5.214 4.470 0.001 0.000 0.270 167 S C -1.368 173.286 174.600 0.091 0.000 1.150 167 S CA -0.641 57.608 58.200 0.081 0.000 0.850 167 S CB 2.296 65.536 63.200 0.068 0.000 1.118 167 S HN 0.108 nan 8.310 nan 0.000 0.461 168 I N 1.584 122.196 120.570 0.070 0.000 2.534 168 I HA 0.455 4.626 4.170 0.001 0.000 0.288 168 I C -1.361 174.799 176.117 0.071 0.000 1.077 168 I CA -0.974 60.368 61.300 0.070 0.000 1.051 168 I CB 2.361 40.386 38.000 0.041 0.000 1.234 168 I HN 0.536 nan 8.210 nan 0.000 0.425 169 V N 7.342 127.308 119.914 0.087 0.000 2.305 169 V HA 0.351 4.471 4.120 0.001 0.000 0.275 169 V C -2.377 173.790 176.094 0.121 0.000 1.020 169 V CA -1.538 60.817 62.300 0.091 0.000 0.811 169 V CB 1.217 33.089 31.823 0.081 0.000 1.031 169 V HN 0.519 nan 8.190 nan 0.000 0.439 170 P HA 0.303 nan 4.420 nan 0.000 0.277 170 P C 0.212 177.611 177.300 0.166 0.000 1.240 170 P CA -0.361 62.867 63.100 0.214 0.000 0.798 170 P CB 0.866 32.716 31.700 0.251 0.000 0.979 171 N N 0.790 119.586 118.700 0.160 0.000 2.294 171 N HA 0.116 4.857 4.740 0.001 0.000 0.186 171 N C 0.932 176.491 175.510 0.082 0.000 1.107 171 N CA 0.617 53.728 53.050 0.101 0.000 0.884 171 N CB -0.303 38.229 38.487 0.074 0.000 1.030 171 N HN 0.563 nan 8.380 nan 0.000 0.482 172 G N 0.113 108.967 108.800 0.091 0.000 2.130 172 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 172 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 172 G C 0.152 175.065 174.900 0.020 0.000 0.999 172 G CA 0.363 45.504 45.100 0.068 0.000 0.686 172 G HN 0.454 nan 8.290 nan 0.000 0.515 173 K N -1.212 119.175 120.400 -0.021 0.000 2.625 173 K HA 0.479 4.799 4.320 0.001 0.000 0.190 173 K C 1.486 178.003 176.600 -0.139 0.000 1.174 173 K CA 0.526 56.780 56.287 -0.055 0.000 1.103 173 K CB 1.033 33.516 32.500 -0.028 0.000 0.900 173 K HN 1.281 nan 8.250 nan 0.000 0.540 174 G N 1.128 109.768 108.800 -0.267 0.000 2.194 174 G HA2 -0.227 3.733 3.960 0.001 0.000 0.236 174 G HA3 -0.227 3.733 3.960 0.001 0.000 0.236 174 G C -0.004 174.593 174.900 -0.505 0.000 0.987 174 G CA -0.257 44.508 45.100 -0.558 0.000 0.635 174 G HN 0.186 nan 8.290 nan 0.000 0.520 175 I N 1.615 122.091 120.570 -0.156 0.000 2.354 175 I HA 0.610 4.780 4.170 0.001 0.000 0.292 175 I C 0.740 177.001 176.117 0.241 0.000 0.989 175 I CA -0.417 60.912 61.300 0.047 0.000 1.188 175 I CB 1.789 39.810 38.000 0.036 0.000 1.342 175 I HN 0.158 nan 8.210 nan 0.000 0.457 176 G N 3.382 112.405 108.800 0.372 0.000 2.513 176 G HA2 0.603 4.564 3.960 0.001 0.000 0.317 176 G HA3 0.603 4.564 3.960 0.001 0.000 0.317 176 G C -0.891 174.118 174.900 0.182 0.000 1.277 176 G CA -0.317 44.974 45.100 0.318 0.000 0.955 176 G HN 0.441 nan 8.290 nan 0.000 0.484 177 T N 1.180 115.820 114.554 0.143 0.000 2.770 177 T HA 0.491 4.841 4.350 0.001 0.000 0.283 177 T C -0.311 174.467 174.700 0.130 0.000 0.988 177 T CA -0.277 61.897 62.100 0.123 0.000 0.957 177 T CB 1.545 70.476 68.868 0.104 0.000 0.930 177 T HN 0.312 nan 8.240 nan 0.000 0.443 178 V N 5.097 125.106 119.914 0.159 0.000 2.378 178 V HA 0.468 4.588 4.120 0.001 0.000 0.288 178 V C 0.084 176.379 176.094 0.336 0.000 1.016 178 V CA -0.940 61.478 62.300 0.197 0.000 0.840 178 V CB 1.407 33.321 31.823 0.152 0.000 0.994 178 V HN 0.726 nan 8.190 nan 0.000 0.431 179 R N 5.162 125.843 120.500 0.302 0.000 2.338 179 R HA 0.754 5.094 4.340 0.001 0.000 0.317 179 R C -0.908 175.651 176.300 0.432 0.000 0.968 179 R CA -0.254 56.036 56.100 0.317 0.000 0.849 179 R CB 1.579 31.976 30.300 0.163 0.000 1.128 179 R HN 0.747 nan 8.270 nan 0.000 0.448 180 F N -0.642 119.426 119.950 0.196 0.000 2.664 180 F HA 0.870 5.397 4.527 0.001 0.000 0.317 180 F C -1.281 174.682 175.800 0.272 0.000 1.108 180 F CA -1.512 56.610 58.000 0.203 0.000 0.957 180 F CB 1.425 40.532 39.000 0.179 0.000 1.365 180 F HN 0.431 nan 8.300 nan 0.000 0.475 181 A N 1.465 124.456 122.820 0.286 0.000 2.355 181 A HA 0.734 5.054 4.320 0.001 0.000 0.324 181 A C -1.240 176.462 177.584 0.196 0.000 1.117 181 A CA -0.950 51.132 52.037 0.076 0.000 0.785 181 A CB 1.601 20.624 19.000 0.039 0.000 1.254 181 A HN 0.770 nan 8.150 nan 0.000 0.453 182 K N 1.166 121.651 120.400 0.141 0.000 2.450 182 K HA 0.517 4.837 4.320 0.001 0.000 0.257 182 K C -1.255 175.415 176.600 0.117 0.000 0.953 182 K CA -0.192 56.231 56.287 0.227 0.000 0.844 182 K CB 1.722 34.416 32.500 0.324 0.000 1.103 182 K HN 0.691 nan 8.250 nan 0.000 0.429 183 T N 2.236 116.851 114.554 0.102 0.000 2.772 183 T HA 0.248 4.599 4.350 0.001 0.000 0.288 183 T C -0.571 174.169 174.700 0.066 0.000 0.994 183 T CA -0.399 61.736 62.100 0.059 0.000 0.951 183 T CB 1.335 70.231 68.868 0.047 0.000 0.933 183 T HN 0.344 nan 8.240 nan 0.000 0.447 184 T N 5.300 119.881 114.554 0.045 0.000 2.758 184 T HA 0.484 4.834 4.350 0.001 0.000 0.285 184 T C 0.014 174.714 174.700 -0.000 0.000 0.981 184 T CA -0.732 61.380 62.100 0.020 0.000 0.965 184 T CB 0.973 69.836 68.868 -0.008 0.000 0.927 184 T HN 0.404 nan 8.240 nan 0.000 0.448 185 K N 2.075 122.475 120.400 0.001 0.000 2.331 185 K HA 0.658 4.979 4.320 0.001 0.000 0.238 185 K C -0.393 176.195 176.600 -0.019 0.000 1.058 185 K CA -1.150 55.136 56.287 -0.001 0.000 0.871 185 K CB 1.936 34.447 32.500 0.020 0.000 1.292 185 K HN 0.285 nan 8.250 nan 0.000 0.470 186 R N 0.794 121.287 120.500 -0.013 0.000 2.439 186 R HA 0.274 4.615 4.340 0.001 0.000 0.310 186 R C -0.447 175.858 176.300 0.008 0.000 0.955 186 R CA -0.442 55.647 56.100 -0.018 0.000 0.853 186 R CB 1.908 32.190 30.300 -0.030 0.000 1.171 186 R HN 0.594 nan 8.270 nan 0.000 0.449 193 G N 1.484 110.287 108.800 0.006 0.000 2.660 193 G HA2 -0.173 3.788 3.960 0.001 0.000 0.215 193 G HA3 -0.173 3.788 3.960 0.001 0.000 0.215 193 G C -0.908 173.993 174.900 0.002 0.000 1.345 193 G CA -0.549 44.553 45.100 0.004 0.000 0.877 193 G HN 0.095 nan 8.290 nan 0.000 0.549 194 E N -0.308 119.893 120.200 0.002 0.000 2.171 194 E HA 0.611 4.962 4.350 0.001 0.000 0.271 194 E C -0.464 176.133 176.600 -0.005 0.000 0.916 194 E CA -0.503 55.896 56.400 -0.001 0.000 0.774 194 E CB 1.857 31.559 29.700 0.003 0.000 1.128 194 E HN 0.477 nan 8.360 nan 0.000 0.403 195 T N 2.403 116.935 114.554 -0.037 0.000 2.794 195 T HA 0.472 4.823 4.350 0.001 0.000 0.280 195 T C -0.435 174.146 174.700 -0.198 0.000 0.987 195 T CA -0.638 61.401 62.100 -0.101 0.000 0.993 195 T CB 1.250 70.043 68.868 -0.125 0.000 0.939 195 T HN 0.331 nan 8.240 nan 0.000 0.449 196 T N 2.975 117.402 114.554 -0.211 0.000 2.908 196 T HA 0.464 4.814 4.350 0.001 0.000 0.290 196 T C -0.802 173.524 174.700 -0.623 0.000 1.034 196 T CA -0.845 61.060 62.100 -0.325 0.000 1.010 196 T CB 1.026 69.917 68.868 0.038 0.000 1.068 196 T HN 0.510 nan 8.240 nan 0.000 0.481 197 H N 0.516 119.216 119.070 -0.617 0.000 2.466 197 H HA 0.427 4.984 4.556 0.001 0.000 0.338 197 H C -1.163 173.605 175.328 -0.934 0.000 1.091 197 H CA -0.563 55.156 56.048 -0.548 0.000 1.207 197 H CB 1.333 30.902 29.762 -0.322 0.000 1.466 197 H HN 0.611 nan 8.280 nan 0.000 0.493 198 W N 2.013 123.053 121.300 -0.434 0.000 3.029 198 W HA 0.581 5.242 4.660 0.001 0.000 0.339 198 W C -0.587 175.763 176.519 -0.281 0.000 1.198 198 W CA -0.651 56.410 57.345 -0.473 0.000 1.148 198 W CB 1.434 30.417 29.460 -0.794 0.000 1.451 198 W HN 0.277 nan 8.180 nan 0.000 0.564 199 I N 2.634 123.328 120.570 0.206 0.000 2.410 199 I HA 0.552 4.722 4.170 0.001 0.000 0.286 199 I C -0.282 175.991 176.117 0.260 0.000 1.009 199 I CA -1.020 60.416 61.300 0.226 0.000 1.111 199 I CB 1.275 39.353 38.000 0.130 0.000 1.262 199 I HN 0.502 nan 8.210 nan 0.000 0.443 200 A N 4.390 127.393 122.820 0.305 0.000 2.260 200 A HA 0.698 5.019 4.320 0.001 0.000 0.314 200 A C -0.155 177.450 177.584 0.036 0.000 1.257 200 A CA -0.368 51.723 52.037 0.090 0.000 0.871 200 A CB 0.580 19.619 19.000 0.064 0.000 1.166 200 A HN 0.621 nan 8.150 nan 0.000 0.522 201 T N 3.796 118.329 114.554 -0.036 0.000 2.743 201 T HA 0.520 4.870 4.350 0.001 0.000 0.292 201 T C -0.183 174.525 174.700 0.012 0.000 0.972 201 T CA 0.226 62.338 62.100 0.021 0.000 0.967 201 T CB -0.039 68.843 68.868 0.024 0.000 0.926 201 T HN 0.454 nan 8.240 nan 0.000 0.459 202 I N 2.300 122.930 120.570 0.100 0.000 2.433 202 I HA 0.531 4.701 4.170 0.001 0.000 0.292 202 I C 0.798 177.031 176.117 0.194 0.000 1.001 202 I CA -0.997 60.399 61.300 0.161 0.000 1.119 202 I CB 1.853 39.977 38.000 0.207 0.000 1.289 202 I HN 0.649 nan 8.210 nan 0.000 0.438 203 G N 5.867 114.731 108.800 0.106 0.000 2.335 203 G HA2 0.574 4.534 3.960 0.001 0.000 0.314 203 G HA3 0.574 4.534 3.960 0.001 0.000 0.314 203 G C -1.215 173.673 174.900 -0.021 0.000 1.129 203 G CA -0.199 44.912 45.100 0.018 0.000 0.912 203 G HN 0.645 nan 8.290 nan 0.000 0.443 204 Y N -0.017 120.153 120.300 -0.217 0.000 2.625 204 Y HA 0.770 5.321 4.550 0.001 0.000 0.338 204 Y C -0.388 175.299 175.900 -0.354 0.000 1.123 204 Y CA -1.403 56.444 58.100 -0.422 0.000 1.046 204 Y CB 1.342 39.468 38.460 -0.557 0.000 1.299 204 Y HN 0.692 nan 8.280 nan 0.000 0.464 205 Q N 0.358 119.906 119.800 -0.420 0.000 2.831 205 Q HA 0.570 4.911 4.340 0.001 0.000 0.322 205 Q C -2.261 173.498 176.000 -0.401 0.000 0.923 205 Q CA -1.253 54.353 55.803 -0.328 0.000 0.767 205 Q CB 2.631 31.242 28.738 -0.213 0.000 1.469 205 Q HN 0.795 nan 8.270 nan 0.000 0.496 206 Y N -0.033 120.249 120.300 -0.030 0.000 2.326 206 Y HA 0.485 5.035 4.550 0.001 0.000 0.329 206 Y C -0.786 175.089 175.900 -0.042 0.000 0.973 206 Y CA -0.917 57.178 58.100 -0.008 0.000 1.162 206 Y CB 2.359 40.855 38.460 0.061 0.000 1.147 206 Y HN 0.354 nan 8.280 nan 0.000 0.456 207 V N 3.673 123.622 119.914 0.058 0.000 2.465 207 V HA 0.084 4.204 4.120 0.001 0.000 0.279 207 V C 0.359 176.471 176.094 0.031 0.000 1.045 207 V CA -1.173 61.137 62.300 0.016 0.000 0.938 207 V CB 1.100 32.901 31.823 -0.037 0.000 0.986 207 V HN 0.742 nan 8.190 nan 0.000 0.467 208 N N 6.611 125.324 118.700 0.021 0.000 1.960 208 N HA -0.106 4.635 4.740 0.001 0.000 0.295 208 N C -1.644 173.872 175.510 0.010 0.000 1.364 208 N CA -0.385 52.673 53.050 0.014 0.000 0.887 208 N CB 0.857 39.346 38.487 0.004 0.000 1.226 208 N HN 0.385 nan 8.380 nan 0.000 0.492 209 P HA -0.082 nan 4.420 nan 0.000 0.223 209 P C 1.169 178.472 177.300 0.005 0.000 1.151 209 P CA 0.958 64.064 63.100 0.010 0.000 0.787 209 P CB 0.064 31.773 31.700 0.014 0.000 0.788 210 S N -1.092 114.610 115.700 0.004 0.000 2.547 210 S HA -0.026 4.445 4.470 0.001 0.000 0.235 210 S C 1.492 176.092 174.600 -0.000 0.000 0.980 210 S CA 0.651 58.852 58.200 0.002 0.000 0.941 210 S CB -1.287 61.913 63.200 0.000 0.000 0.763 210 S HN 0.128 nan 8.310 nan 0.000 0.532 211 L N 1.252 122.474 121.223 -0.002 0.000 2.629 211 L HA 0.389 4.730 4.340 0.001 0.000 0.230 211 L C 0.683 177.550 176.870 -0.005 0.000 1.151 211 L CA -0.221 54.617 54.840 -0.004 0.000 0.924 211 L CB -0.353 41.702 42.059 -0.006 0.000 1.137 211 L HN 0.543 nan 8.230 nan 0.000 0.457 212 M N -2.481 117.117 119.600 -0.003 0.000 2.761 212 M HA 0.540 5.021 4.480 0.001 0.000 0.305 212 M C 0.156 176.456 176.300 0.000 0.000 1.235 212 M CA -0.716 54.581 55.300 -0.004 0.000 0.850 212 M CB 1.633 34.229 32.600 -0.006 0.000 1.744 212 M HN -0.086 nan 8.290 nan 0.000 0.480 213 S N -0.479 115.221 115.700 0.001 0.000 2.592 213 S HA 0.114 4.584 4.470 0.001 0.000 0.271 213 S C 0.762 175.366 174.600 0.007 0.000 1.326 213 S CA 0.045 58.247 58.200 0.003 0.000 1.024 213 S CB 0.889 64.091 63.200 0.003 0.000 0.921 213 S HN 0.946 nan 8.310 nan 0.000 0.527 214 E N 1.214 121.419 120.200 0.009 0.000 2.204 214 E HA -0.189 4.161 4.350 0.001 0.000 0.195 214 E C 1.729 178.339 176.600 0.016 0.000 0.990 214 E CA 1.436 57.843 56.400 0.013 0.000 0.821 214 E CB -0.442 29.265 29.700 0.012 0.000 0.750 214 E HN 0.767 nan 8.360 nan 0.000 0.477 215 S N 0.519 116.227 115.700 0.013 0.000 2.428 215 S HA 0.053 4.523 4.470 0.001 0.000 0.230 215 S C 2.159 176.770 174.600 0.018 0.000 1.014 215 S CA 0.587 58.796 58.200 0.016 0.000 0.957 215 S CB 0.003 63.210 63.200 0.011 0.000 0.784 215 S HN 0.433 nan 8.310 nan 0.000 0.499 216 A N 2.008 124.836 122.820 0.013 0.000 1.970 216 A HA 0.196 4.516 4.320 0.001 0.000 0.216 216 A C 2.314 179.909 177.584 0.018 0.000 1.170 216 A CA 0.590 52.634 52.037 0.012 0.000 0.645 216 A CB -0.459 18.542 19.000 0.003 0.000 0.816 216 A HN 0.522 nan 8.150 nan 0.000 0.447 217 R N -0.383 120.129 120.500 0.020 0.000 2.285 217 R HA 0.080 4.420 4.340 0.001 0.000 0.213 217 R C 1.334 177.666 176.300 0.053 0.000 1.068 217 R CA 0.554 56.672 56.100 0.029 0.000 1.004 217 R CB -0.356 29.959 30.300 0.026 0.000 0.873 217 R HN 0.490 nan 8.270 nan 0.000 0.467 218 L N 0.082 121.336 121.223 0.051 0.000 2.465 218 L HA -0.064 4.277 4.340 0.001 0.000 0.224 218 L C 1.705 178.632 176.870 0.094 0.000 1.145 218 L CA 1.177 56.057 54.840 0.066 0.000 0.834 218 L CB -0.119 41.968 42.059 0.047 0.000 0.944 218 L HN 0.291 nan 8.230 nan 0.000 0.451 219 T N -5.973 108.635 114.554 0.090 0.000 3.004 219 T HA 0.122 4.472 4.350 0.001 0.000 0.266 219 T C 0.584 175.367 174.700 0.138 0.000 0.986 219 T CA -0.217 61.958 62.100 0.124 0.000 0.902 219 T CB 0.158 69.074 68.868 0.081 0.000 1.118 219 T HN 0.092 nan 8.240 nan 0.000 0.522 220 N N 1.223 119.956 118.700 0.056 0.000 2.732 220 N HA 0.342 5.082 4.740 0.001 0.000 0.230 220 N C -2.768 172.695 175.510 -0.079 0.000 1.487 220 N CA -1.515 51.478 53.050 -0.095 0.000 0.765 220 N CB 1.262 39.687 38.487 -0.102 0.000 1.384 220 N HN -0.113 nan 8.380 nan 0.000 0.530 221 P HA -0.089 nan 4.420 nan 0.000 0.216 221 P C 0.873 178.184 177.300 0.019 0.000 1.150 221 P CA 1.206 64.334 63.100 0.048 0.000 0.843 221 P CB 0.346 32.133 31.700 0.144 0.000 0.787 222 L N -3.183 118.024 121.223 -0.027 0.000 2.607 222 L HA 0.320 4.660 4.340 0.001 0.000 0.228 222 L C 1.275 178.216 176.870 0.119 0.000 1.123 222 L CA 0.468 55.324 54.840 0.027 0.000 0.890 222 L CB -0.832 41.243 42.059 0.027 0.000 1.103 222 L HN 0.103 nan 8.230 nan 0.000 0.468 223 G N 0.987 109.788 108.800 0.003 0.000 2.198 223 G HA2 -0.348 3.612 3.960 0.001 0.000 0.257 223 G HA3 -0.348 3.612 3.960 0.001 0.000 0.257 223 G C 0.161 175.057 174.900 -0.006 0.000 1.042 223 G CA -0.193 44.909 45.100 0.004 0.000 0.791 223 G HN 0.245 nan 8.290 nan 0.000 0.502 224 F N 1.439 121.210 119.950 -0.298 0.000 2.629 224 F HA 0.343 4.871 4.527 0.001 0.000 0.377 224 F C 0.547 176.147 175.800 -0.332 0.000 1.101 224 F CA 0.366 58.071 58.000 -0.492 0.000 1.301 224 F CB 0.510 39.059 39.000 -0.751 0.000 1.062 224 F HN 0.280 nan 8.300 nan 0.000 0.583 225 N N 5.333 123.482 118.700 -0.918 0.000 2.478 225 N HA 0.314 5.055 4.740 0.001 0.000 0.291 225 N C -2.139 172.909 175.510 -0.769 0.000 1.090 225 N CA -0.529 52.128 53.050 -0.655 0.000 0.911 225 N CB 1.843 40.121 38.487 -0.348 0.000 1.546 225 N HN 0.386 nan 8.380 nan 0.000 0.500 226 V N 2.971 122.487 119.914 -0.664 0.000 2.383 226 V HA 0.226 4.347 4.120 0.001 0.000 0.275 226 V C 1.577 177.509 176.094 -0.270 0.000 1.036 226 V CA -0.261 61.709 62.300 -0.549 0.000 0.889 226 V CB 1.011 32.348 31.823 -0.809 0.000 0.985 226 V HN 0.877 nan 8.190 nan 0.000 0.459 227 T N -0.118 114.321 114.554 -0.190 0.000 3.040 227 T HA 0.132 4.482 4.350 0.001 0.000 0.252 227 T C 0.630 175.310 174.700 -0.034 0.000 1.064 227 T CA 0.525 62.563 62.100 -0.104 0.000 1.110 227 T CB 0.221 69.025 68.868 -0.106 0.000 0.921 227 T HN 0.750 nan 8.240 nan 0.000 0.480 228 S N -0.144 115.555 115.700 -0.003 0.000 2.536 228 S HA 0.631 5.102 4.470 0.001 0.000 0.271 228 S C -1.816 172.881 174.600 0.161 0.000 1.134 228 S CA -1.000 57.240 58.200 0.067 0.000 0.897 228 S CB 1.839 65.062 63.200 0.038 0.000 1.094 228 S HN 0.348 nan 8.310 nan 0.000 0.473 229 Y N 1.867 122.196 120.300 0.049 0.000 2.332 229 Y HA 0.639 5.190 4.550 0.001 0.000 0.325 229 Y C -0.640 175.322 175.900 0.103 0.000 1.054 229 Y CA -0.541 57.616 58.100 0.095 0.000 1.119 229 Y CB 1.396 39.952 38.460 0.160 0.000 1.168 229 Y HN 0.998 nan 8.280 nan 0.000 0.439 230 R N 5.598 125.952 120.500 -0.243 0.000 2.513 230 R HA 0.771 5.112 4.340 0.001 0.000 0.301 230 R C -2.209 173.943 176.300 -0.246 0.000 0.968 230 R CA -0.702 55.301 56.100 -0.161 0.000 0.872 230 R CB 1.602 31.880 30.300 -0.036 0.000 1.177 230 R HN 0.523 nan 8.270 nan 0.000 0.444 231 V N 4.622 124.455 119.914 -0.134 0.000 2.409 231 V HA 0.388 4.509 4.120 0.001 0.000 0.291 231 V C -0.751 175.424 176.094 0.134 0.000 1.020 231 V CA -0.734 61.563 62.300 -0.005 0.000 0.848 231 V CB 1.736 33.564 31.823 0.008 0.000 0.990 231 V HN 0.777 nan 8.190 nan 0.000 0.430 232 D N 5.080 125.610 120.400 0.216 0.000 2.433 232 D HA 0.523 5.163 4.640 0.001 0.000 0.236 232 D C -2.784 173.713 176.300 0.329 0.000 1.026 232 D CA -1.599 52.551 54.000 0.249 0.000 0.884 232 D CB 2.570 43.447 40.800 0.130 0.000 1.384 232 D HN 0.229 nan 8.370 nan 0.000 0.477 233 P HA 0.151 nan 4.420 nan 0.000 0.272 233 P C -0.455 176.769 177.300 -0.126 0.000 1.230 233 P CA -0.158 62.845 63.100 -0.162 0.000 0.788 233 P CB 0.830 32.395 31.700 -0.226 0.000 0.949 234 E N 1.105 121.173 120.200 -0.221 0.000 2.969 234 E HA 0.548 4.898 4.350 0.001 0.000 0.213 234 E C -0.635 175.883 176.600 -0.135 0.000 1.107 234 E CA -0.150 56.174 56.400 -0.126 0.000 1.007 234 E CB -0.296 29.343 29.700 -0.103 0.000 1.326 234 E HN 0.383 nan 8.360 nan 0.000 0.432 235 M N 0.000 119.530 119.600 -0.117 0.000 2.572 235 M HA 0.000 4.480 4.480 0.001 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