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_C 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 0.000 174.681 174.600 0.135 0.000 1.055 97 S CA 0.000 58.258 58.200 0.096 0.000 1.107 97 S CB 0.000 63.256 63.200 0.094 0.000 0.593 98 Y N 1.970 122.279 120.300 0.014 0.000 2.224 98 Y HA -0.029 4.520 4.550 -0.002 0.000 0.289 98 Y C 1.702 177.617 175.900 0.026 0.000 1.146 98 Y CA 2.773 60.880 58.100 0.012 0.000 1.182 98 Y CB -0.461 38.000 38.460 0.002 0.000 0.983 98 Y HN 0.646 nan 8.280 nan 0.000 0.524 99 D N -0.545 119.893 120.400 0.064 0.000 2.087 99 D HA -0.204 4.435 4.640 -0.003 0.000 0.192 99 D C 2.326 178.637 176.300 0.018 0.000 0.993 99 D CA 2.626 56.616 54.000 -0.017 0.000 0.828 99 D CB -1.047 39.775 40.800 0.038 0.000 0.968 99 D HN 0.532 nan 8.370 nan 0.000 0.448 100 T N -0.520 114.070 114.554 0.059 0.000 2.759 100 T HA -0.142 4.207 4.350 -0.003 0.000 0.269 100 T C 2.237 176.962 174.700 0.042 0.000 1.042 100 T CA 1.349 63.494 62.100 0.075 0.000 1.140 100 T CB -0.848 68.064 68.868 0.074 0.000 0.864 100 T HN -0.004 nan 8.240 nan 0.000 0.455 101 V N 1.030 120.946 119.914 0.004 0.000 2.358 101 V HA -0.078 4.040 4.120 -0.003 0.000 0.246 101 V C 2.670 178.730 176.094 -0.056 0.000 1.047 101 V CA 2.017 64.302 62.300 -0.025 0.000 1.035 101 V CB -0.717 31.087 31.823 -0.032 0.000 0.658 101 V HN 0.406 nan 8.190 nan 0.000 0.452 102 M N 0.453 119.988 119.600 -0.108 0.000 2.132 102 M HA -0.115 4.363 4.480 -0.003 0.000 0.263 102 M C 1.609 177.993 176.300 0.140 0.000 1.065 102 M CA 1.759 57.028 55.300 -0.052 0.000 1.122 102 M CB -0.753 31.752 32.600 -0.158 0.000 1.365 102 M HN 0.300 nan 8.290 nan 0.000 0.411 103 D N 0.218 120.720 120.400 0.169 0.000 2.103 103 D HA -0.192 4.447 4.640 -0.003 0.000 0.190 103 D C 1.889 178.174 176.300 -0.025 0.000 0.997 103 D CA 1.671 55.779 54.000 0.180 0.000 0.833 103 D CB -0.297 40.643 40.800 0.233 0.000 0.961 103 D HN 0.399 nan 8.370 nan 0.000 0.447 104 K N -0.556 119.838 120.400 -0.010 0.000 2.113 104 K HA -0.221 4.098 4.320 -0.003 0.000 0.208 104 K C 2.190 178.710 176.600 -0.134 0.000 1.047 104 K CA 1.043 57.301 56.287 -0.049 0.000 0.928 104 K CB -0.342 32.154 32.500 -0.005 0.000 0.716 104 K HN 0.240 nan 8.250 nan 0.000 0.446 105 Y N 0.145 120.261 120.300 -0.307 0.000 2.114 105 Y HA -0.266 4.282 4.550 -0.003 0.000 0.284 105 Y C 1.752 177.222 175.900 -0.717 0.000 1.143 105 Y CA 1.514 59.305 58.100 -0.515 0.000 1.135 105 Y CB -0.449 37.617 38.460 -0.655 0.000 0.980 105 Y HN 0.092 nan 8.280 nan 0.000 0.499 106 W N 0.044 120.996 121.300 -0.580 0.000 2.409 106 W HA -0.106 4.553 4.660 -0.002 0.000 0.299 106 W C 2.358 178.367 176.519 -0.850 0.000 1.203 106 W CA 1.085 57.820 57.345 -1.017 0.000 1.298 106 W CB -0.583 27.775 29.460 -1.837 0.000 1.127 106 W HN 0.023 nan 8.180 nan 0.000 0.528 107 L N -0.271 120.680 121.223 -0.454 0.000 2.012 107 L HA -0.293 4.045 4.340 -0.003 0.000 0.210 107 L C 2.706 179.509 176.870 -0.111 0.000 1.073 107 L CA 1.670 56.411 54.840 -0.165 0.000 0.748 107 L CB -1.206 40.778 42.059 -0.124 0.000 0.891 107 L HN 0.003 nan 8.230 nan 0.000 0.431 108 S N -0.864 114.703 115.700 -0.222 0.000 2.353 108 S HA -0.228 4.240 4.470 -0.003 0.000 0.222 108 S C 2.037 176.479 174.600 -0.264 0.000 1.035 108 S CA 1.286 59.360 58.200 -0.210 0.000 1.025 108 S CB -0.095 62.960 63.200 -0.243 0.000 0.902 108 S HN 0.377 nan 8.310 nan 0.000 0.440 109 Q N -0.381 119.158 119.800 -0.435 0.000 2.096 109 Q HA -0.156 4.183 4.340 -0.003 0.000 0.204 109 Q C 1.896 177.776 176.000 -0.200 0.000 0.982 109 Q CA 1.803 57.372 55.803 -0.389 0.000 0.850 109 Q CB -0.830 27.568 28.738 -0.567 0.000 0.901 109 Q HN 0.791 nan 8.270 nan 0.000 0.422 110 Y N 1.002 121.171 120.300 -0.218 0.000 2.114 110 Y HA -0.225 4.324 4.550 -0.001 0.000 0.284 110 Y C 2.344 178.122 175.900 -0.203 0.000 1.143 110 Y CA 1.349 59.363 58.100 -0.144 0.000 1.135 110 Y CB -0.269 38.193 38.460 0.003 0.000 0.980 110 Y HN -0.141 nan 8.280 nan 0.000 0.499 111 V N 0.403 120.246 119.914 -0.120 0.000 2.407 111 V HA -0.322 3.796 4.120 -0.003 0.000 0.248 111 V C 2.371 178.255 176.094 -0.349 0.000 1.055 111 V CA 1.996 64.146 62.300 -0.249 0.000 1.049 111 V CB -0.642 31.041 31.823 -0.234 0.000 0.662 111 V HN 0.429 nan 8.190 nan 0.000 0.455 112 I N 0.407 120.816 120.570 -0.269 0.000 2.142 112 I HA -0.250 3.919 4.170 -0.003 0.000 0.240 112 I C 2.740 178.723 176.117 -0.222 0.000 1.078 112 I CA 1.608 62.777 61.300 -0.217 0.000 1.343 112 I CB -0.714 37.183 38.000 -0.172 0.000 1.046 112 I HN 0.304 nan 8.210 nan 0.000 0.405 113 A N 0.778 123.434 122.820 -0.273 0.000 1.883 113 A HA -0.277 4.041 4.320 -0.003 0.000 0.217 113 A C 2.435 179.829 177.584 -0.317 0.000 1.186 113 A CA 2.119 53.986 52.037 -0.283 0.000 0.624 113 A CB -0.713 18.087 19.000 -0.332 0.000 0.822 113 A HN 0.364 nan 8.150 nan 0.000 0.444 114 R N -0.865 119.333 120.500 -0.503 0.000 2.090 114 R HA -0.069 4.269 4.340 -0.003 0.000 0.228 114 R C 1.352 177.609 176.300 -0.072 0.000 1.110 114 R CA 1.383 57.218 56.100 -0.441 0.000 0.973 114 R CB -0.020 29.765 30.300 -0.858 0.000 0.869 114 R HN 0.413 nan 8.270 nan 0.000 0.440 115 E N -0.138 119.978 120.200 -0.139 0.000 2.474 115 E HA 0.053 4.402 4.350 -0.003 0.000 0.194 115 E C -0.044 176.571 176.600 0.025 0.000 1.041 115 E CA 0.279 56.649 56.400 -0.050 0.000 0.874 115 E CB 0.733 30.316 29.700 -0.195 0.000 0.914 115 E HN 0.192 nan 8.360 nan 0.000 0.498 116 T N 0.671 115.236 114.554 0.019 0.000 2.904 116 T HA 0.198 4.547 4.350 -0.003 0.000 0.290 116 T C -0.680 174.117 174.700 0.162 0.000 1.018 116 T CA -0.010 62.125 62.100 0.058 0.000 1.075 116 T CB 0.715 69.582 68.868 -0.002 0.000 0.986 116 T HN 0.005 nan 8.240 nan 0.000 0.523 117 Y N 2.324 122.648 120.300 0.039 0.000 2.400 117 Y HA 0.373 4.921 4.550 -0.003 0.000 0.335 117 Y C -1.304 174.650 175.900 0.089 0.000 1.066 117 Y CA -1.159 56.982 58.100 0.069 0.000 1.285 117 Y CB 0.885 39.320 38.460 -0.042 0.000 1.103 117 Y HN 0.529 nan 8.280 nan 0.000 0.490 118 D N 6.089 126.230 120.400 -0.430 0.000 2.402 118 D HA 0.009 4.648 4.640 -0.003 0.000 0.252 118 D C 0.786 176.951 176.300 -0.225 0.000 1.294 118 D CA -0.380 53.485 54.000 -0.225 0.000 0.948 118 D CB 0.411 41.181 40.800 -0.050 0.000 1.202 118 D HN 0.868 nan 8.370 nan 0.000 0.561 119 W N 3.750 124.802 121.300 -0.412 0.000 2.269 119 W HA -0.358 4.300 4.660 -0.003 0.000 0.336 119 W C 0.251 176.625 176.519 -0.241 0.000 1.333 119 W CA 1.482 58.649 57.345 -0.296 0.000 1.299 119 W CB -0.128 29.235 29.460 -0.162 0.000 1.126 119 W HN 0.502 nan 8.180 nan 0.000 0.474 120 Y N 0.065 120.299 120.300 -0.110 0.000 2.632 120 Y HA -0.033 4.515 4.550 -0.003 0.000 0.301 120 Y C 2.178 177.961 175.900 -0.195 0.000 1.172 120 Y CA 1.534 59.526 58.100 -0.180 0.000 1.328 120 Y CB -0.740 37.697 38.460 -0.039 0.000 1.016 120 Y HN -0.174 nan 8.280 nan 0.000 0.529 121 T N -1.670 112.826 114.554 -0.096 0.000 3.009 121 T HA 0.046 4.394 4.350 -0.003 0.000 0.267 121 T C 1.526 176.125 174.700 -0.169 0.000 0.942 121 T CA -0.121 61.915 62.100 -0.106 0.000 0.883 121 T CB -0.029 68.802 68.868 -0.062 0.000 1.192 121 T HN 0.114 nan 8.240 nan 0.000 0.524 122 L N 2.157 123.221 121.223 -0.264 0.000 2.042 122 L HA -0.062 4.276 4.340 -0.003 0.000 0.210 122 L C 2.427 179.148 176.870 -0.249 0.000 1.076 122 L CA 2.038 56.712 54.840 -0.276 0.000 0.749 122 L CB -0.538 41.295 42.059 -0.377 0.000 0.893 122 L HN 0.238 nan 8.230 nan 0.000 0.432 123 Q N -0.569 119.049 119.800 -0.304 0.000 2.030 123 Q HA -0.300 4.039 4.340 -0.003 0.000 0.204 123 Q C 2.396 178.336 176.000 -0.100 0.000 0.986 123 Q CA 2.307 57.970 55.803 -0.233 0.000 0.843 123 Q CB -0.189 28.400 28.738 -0.248 0.000 0.904 123 Q HN 0.559 nan 8.270 nan 0.000 0.420 124 K N -0.090 120.246 120.400 -0.106 0.000 2.026 124 K HA -0.197 4.121 4.320 -0.003 0.000 0.208 124 K C 1.515 178.077 176.600 -0.063 0.000 1.048 124 K CA 1.845 58.090 56.287 -0.070 0.000 0.929 124 K CB -0.031 32.426 32.500 -0.071 0.000 0.713 124 K HN 0.242 nan 8.250 nan 0.000 0.439 125 D N -0.188 120.167 120.400 -0.075 0.000 2.117 125 D HA -0.198 4.440 4.640 -0.003 0.000 0.197 125 D C 1.775 178.017 176.300 -0.097 0.000 0.987 125 D CA 1.098 55.042 54.000 -0.094 0.000 0.829 125 D CB -0.505 40.251 40.800 -0.072 0.000 0.961 125 D HN 0.283 nan 8.370 nan 0.000 0.460 126 Y N 1.857 122.059 120.300 -0.164 0.000 2.097 126 Y HA -0.233 4.316 4.550 -0.000 0.000 0.282 126 Y C 2.243 178.059 175.900 -0.141 0.000 1.152 126 Y CA 1.939 59.972 58.100 -0.111 0.000 1.136 126 Y CB -0.083 38.284 38.460 -0.155 0.000 0.975 126 Y HN -0.012 nan 8.280 nan 0.000 0.498 127 E N -1.147 119.091 120.200 0.063 0.000 2.077 127 E HA -0.198 4.150 4.350 -0.003 0.000 0.193 127 E C 2.077 178.615 176.600 -0.105 0.000 0.989 127 E CA 1.804 58.194 56.400 -0.017 0.000 0.800 127 E CB -0.253 29.453 29.700 0.011 0.000 0.746 127 E HN 0.460 nan 8.360 nan 0.000 0.452 128 T N 0.899 115.383 114.554 -0.116 0.000 2.684 128 T HA -0.150 4.199 4.350 -0.003 0.000 0.267 128 T C 2.126 176.713 174.700 -0.189 0.000 1.036 128 T CA 1.287 63.315 62.100 -0.120 0.000 1.148 128 T CB -0.283 68.514 68.868 -0.117 0.000 0.863 128 T HN -0.019 nan 8.240 nan 0.000 0.436 129 V N 1.472 121.157 119.914 -0.381 0.000 2.287 129 V HA -0.148 3.971 4.120 -0.003 0.000 0.248 129 V C 2.862 178.757 176.094 -0.333 0.000 1.053 129 V CA 2.071 64.039 62.300 -0.554 0.000 1.027 129 V CB -1.500 29.607 31.823 -1.194 0.000 0.646 129 V HN 0.603 nan 8.190 nan 0.000 0.447 130 G N 0.943 109.533 108.800 -0.349 0.000 2.480 130 G HA2 -0.326 3.633 3.960 -0.003 0.000 0.216 130 G HA3 -0.326 3.633 3.960 -0.003 0.000 0.216 130 G C 1.520 176.344 174.900 -0.126 0.000 1.200 130 G CA 1.309 46.274 45.100 -0.225 0.000 0.782 130 G HN 0.641 nan 8.290 nan 0.000 0.554 131 M N -0.528 119.011 119.600 -0.101 0.000 2.700 131 M HA 0.349 4.827 4.480 -0.003 0.000 0.249 131 M C 1.283 177.551 176.300 -0.053 0.000 1.082 131 M CA 1.263 56.524 55.300 -0.065 0.000 1.077 131 M CB -0.104 32.469 32.600 -0.046 0.000 1.477 131 M HN 0.134 nan 8.290 nan 0.000 0.529 132 L N 0.138 121.342 121.223 -0.031 0.000 2.966 132 L HA 0.323 4.661 4.340 -0.003 0.000 0.262 132 L C 0.187 177.020 176.870 -0.062 0.000 1.165 132 L CA -0.320 54.528 54.840 0.014 0.000 0.978 132 L CB 0.556 42.739 42.059 0.206 0.000 1.337 132 L HN 0.407 nan 8.230 nan 0.000 0.563 133 S N -1.076 114.588 115.700 -0.060 0.000 2.599 133 S HA 0.538 5.007 4.470 -0.003 0.000 0.294 133 S C -0.026 174.507 174.600 -0.111 0.000 1.094 133 S CA -0.638 57.493 58.200 -0.114 0.000 0.931 133 S CB 1.967 65.166 63.200 -0.002 0.000 1.093 133 S HN 0.144 nan 8.310 nan 0.000 0.488 134 S N 0.739 116.366 115.700 -0.120 0.000 2.576 134 S HA 0.277 4.745 4.470 -0.003 0.000 0.272 134 S C -1.803 172.765 174.600 -0.053 0.000 1.352 134 S CA -0.553 57.593 58.200 -0.089 0.000 1.021 134 S CB -0.284 62.864 63.200 -0.086 0.000 0.887 134 S HN 0.512 nan 8.310 nan 0.000 0.542 135 P HA -0.216 nan 4.420 nan 0.000 0.217 135 P C 1.948 179.244 177.300 -0.006 0.000 1.162 135 P CA 2.255 65.341 63.100 -0.023 0.000 0.901 135 P CB -0.294 31.395 31.700 -0.019 0.000 0.793 136 S N -0.691 115.007 115.700 -0.004 0.000 2.351 136 S HA -0.216 4.253 4.470 -0.003 0.000 0.220 136 S C 1.906 176.525 174.600 0.031 0.000 1.035 136 S CA 1.218 59.426 58.200 0.014 0.000 1.031 136 S CB -1.395 61.811 63.200 0.011 0.000 0.928 136 S HN 0.074 nan 8.310 nan 0.000 0.433 137 E N 1.763 121.979 120.200 0.027 0.000 2.085 137 E HA -0.073 4.275 4.350 -0.003 0.000 0.194 137 E C 2.358 178.996 176.600 0.064 0.000 0.994 137 E CA 1.316 57.750 56.400 0.056 0.000 0.801 137 E CB -1.206 28.518 29.700 0.039 0.000 0.743 137 E HN 0.663 nan 8.360 nan 0.000 0.453 138 G N 1.075 109.886 108.800 0.019 0.000 2.418 138 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.217 138 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.217 138 G C 1.565 176.509 174.900 0.072 0.000 1.158 138 G CA 0.858 45.962 45.100 0.007 0.000 0.771 138 G HN 0.282 nan 8.290 nan 0.000 0.545 139 Q N 0.685 120.518 119.800 0.056 0.000 2.030 139 Q HA -0.165 4.174 4.340 -0.003 0.000 0.204 139 Q C 3.049 179.105 176.000 0.094 0.000 0.986 139 Q CA 2.111 57.955 55.803 0.068 0.000 0.843 139 Q CB -0.333 28.435 28.738 0.049 0.000 0.904 139 Q HN 0.643 nan 8.270 nan 0.000 0.420 140 S N -0.142 115.618 115.700 0.099 0.000 2.402 140 S HA -0.257 4.212 4.470 -0.003 0.000 0.233 140 S C 1.819 176.503 174.600 0.139 0.000 1.030 140 S CA 1.369 59.634 58.200 0.108 0.000 1.003 140 S CB -0.641 62.629 63.200 0.117 0.000 0.813 140 S HN 0.509 nan 8.310 nan 0.000 0.477 141 Y N 2.724 123.049 120.300 0.041 0.000 2.114 141 Y HA 0.180 4.727 4.550 -0.005 0.000 0.284 141 Y C 2.686 178.687 175.900 0.168 0.000 1.119 141 Y CA 1.024 59.157 58.100 0.056 0.000 1.108 141 Y CB -1.139 37.286 38.460 -0.059 0.000 0.995 141 Y HN 0.270 nan 8.280 nan 0.000 0.491 142 A N 0.169 123.042 122.820 0.088 0.000 2.032 142 A HA -0.236 4.082 4.320 -0.003 0.000 0.221 142 A C 2.423 180.110 177.584 0.173 0.000 1.165 142 A CA 2.185 54.318 52.037 0.160 0.000 0.645 142 A CB -1.511 17.606 19.000 0.194 0.000 0.807 142 A HN 0.694 nan 8.150 nan 0.000 0.453 143 S N 0.761 116.515 115.700 0.090 0.000 2.402 143 S HA -0.318 4.150 4.470 -0.003 0.000 0.233 143 S C 1.868 176.473 174.600 0.007 0.000 1.030 143 S CA 1.623 59.856 58.200 0.055 0.000 1.003 143 S CB -0.730 62.493 63.200 0.039 0.000 0.813 143 S HN 0.853 nan 8.310 nan 0.000 0.477 144 Q N -0.859 118.903 119.800 -0.064 0.000 2.451 144 Q HA 0.160 4.498 4.340 -0.003 0.000 0.206 144 Q C 0.847 176.629 176.000 -0.363 0.000 0.947 144 Q CA 0.569 56.228 55.803 -0.241 0.000 0.937 144 Q CB -0.397 28.109 28.738 -0.387 0.000 1.025 144 Q HN 0.689 nan 8.270 nan 0.000 0.511 145 F N 0.895 120.822 119.950 -0.037 0.000 2.706 145 F HA 0.297 4.821 4.527 -0.005 0.000 0.308 145 F C 0.565 176.378 175.800 0.022 0.000 1.095 145 F CA -0.389 57.616 58.000 0.008 0.000 1.244 145 F CB 0.792 39.808 39.000 0.026 0.000 1.063 145 F HN -0.042 nan 8.300 nan 0.000 0.582 146 Q N 0.683 120.582 119.800 0.166 0.000 2.257 146 Q HA 0.551 4.889 4.340 -0.003 0.000 0.255 146 Q C 0.325 176.360 176.000 0.058 0.000 0.920 146 Q CA -0.086 55.784 55.803 0.112 0.000 0.927 146 Q CB 1.676 30.477 28.738 0.105 0.000 1.229 146 Q HN 0.329 nan 8.270 nan 0.000 0.433 147 G N 2.286 111.115 108.800 0.048 0.000 2.462 147 G HA2 -0.160 3.798 3.960 -0.003 0.000 0.685 147 G HA3 -0.160 3.798 3.960 -0.003 0.000 0.685 147 G C -0.800 174.113 174.900 0.021 0.000 1.295 147 G CA -0.781 44.334 45.100 0.024 0.000 0.941 147 G HN 0.636 nan 8.290 nan 0.000 0.554 148 D N 0.281 120.684 120.400 0.005 0.000 2.339 148 D HA 0.372 5.010 4.640 -0.003 0.000 0.217 148 D C 2.205 178.492 176.300 -0.022 0.000 1.050 148 D CA 1.505 55.504 54.000 -0.002 0.000 0.856 148 D CB 0.386 41.183 40.800 -0.006 0.000 0.922 148 D HN 0.813 nan 8.370 nan 0.000 0.518 149 K N 0.359 120.741 120.400 -0.031 0.000 2.372 149 K HA 0.591 4.909 4.320 -0.003 0.000 0.200 149 K C 0.871 177.426 176.600 -0.076 0.000 1.022 149 K CA 0.304 56.557 56.287 -0.057 0.000 1.125 149 K CB -0.327 32.141 32.500 -0.054 0.000 0.855 149 K HN 0.212 nan 8.250 nan 0.000 0.524 150 A N 0.884 123.673 122.820 -0.051 0.000 2.565 150 A HA 0.349 4.668 4.320 -0.003 0.000 0.237 150 A C 1.578 179.097 177.584 -0.108 0.000 1.053 150 A CA -0.163 51.829 52.037 -0.075 0.000 0.755 150 A CB -0.155 18.870 19.000 0.042 0.000 0.980 150 A HN 0.442 nan 8.150 nan 0.000 0.506 151 L N 1.458 122.507 121.223 -0.291 0.000 2.013 151 L HA -0.236 4.102 4.340 -0.003 0.000 0.212 151 L C 2.342 179.244 176.870 0.054 0.000 1.073 151 L CA 2.039 56.755 54.840 -0.207 0.000 0.753 151 L CB -0.793 40.873 42.059 -0.656 0.000 0.890 151 L HN 0.965 nan 8.230 nan 0.000 0.432 152 D N 0.165 120.731 120.400 0.277 0.000 2.311 152 D HA -0.207 4.431 4.640 -0.003 0.000 0.212 152 D C 1.641 178.166 176.300 0.374 0.000 0.972 152 D CA 1.130 55.538 54.000 0.680 0.000 0.887 152 D CB -0.128 41.204 40.800 0.886 0.000 0.915 152 D HN 0.436 nan 8.370 nan 0.000 0.497 153 K N 0.085 120.587 120.400 0.170 0.000 2.128 153 K HA 0.014 4.332 4.320 -0.003 0.000 0.202 153 K C 2.444 179.012 176.600 -0.053 0.000 1.050 153 K CA 0.321 56.635 56.287 0.046 0.000 0.966 153 K CB 0.018 32.532 32.500 0.023 0.000 0.759 153 K HN 0.166 nan 8.250 nan 0.000 0.454 154 Q N 0.067 119.797 119.800 -0.116 0.000 1.990 154 Q HA -0.144 4.194 4.340 -0.003 0.000 0.200 154 Q C 1.962 177.768 176.000 -0.324 0.000 0.980 154 Q CA 1.812 57.431 55.803 -0.307 0.000 0.832 154 Q CB -0.177 28.215 28.738 -0.576 0.000 0.897 154 Q HN 0.349 nan 8.270 nan 0.000 0.427 155 Y N -0.120 120.109 120.300 -0.118 0.000 2.243 155 Y HA 0.023 4.571 4.550 -0.003 0.000 0.293 155 Y C 1.802 177.699 175.900 -0.005 0.000 1.124 155 Y CA 0.611 58.684 58.100 -0.045 0.000 1.159 155 Y CB -0.804 37.600 38.460 -0.093 0.000 1.008 155 Y HN 0.283 nan 8.280 nan 0.000 0.527 156 G N 0.237 109.099 108.800 0.104 0.000 2.594 156 G HA2 -0.409 3.550 3.960 -0.003 0.000 0.297 156 G HA3 -0.409 3.550 3.960 -0.003 0.000 0.297 156 G C 0.846 175.602 174.900 -0.240 0.000 1.273 156 G CA 0.550 45.381 45.100 -0.448 0.000 0.974 156 G HN 0.436 nan 8.290 nan 0.000 0.552 157 S N 0.936 116.412 115.700 -0.372 0.000 2.677 157 S HA 0.226 4.694 4.470 -0.003 0.000 0.246 157 S C 1.330 175.993 174.600 0.104 0.000 1.005 157 S CA 0.674 58.875 58.200 0.001 0.000 1.062 157 S CB -0.657 62.578 63.200 0.058 0.000 0.778 157 S HN 0.505 nan 8.310 nan 0.000 0.461 158 N N -0.038 118.734 118.700 0.121 0.000 2.460 158 N HA 0.185 4.923 4.740 -0.003 0.000 0.193 158 N C -0.351 175.271 175.510 0.186 0.000 1.080 158 N CA 0.380 53.504 53.050 0.123 0.000 0.869 158 N CB 0.910 39.437 38.487 0.067 0.000 1.201 158 N HN 0.225 nan 8.380 nan 0.000 0.457 159 V N 1.683 121.778 119.914 0.302 0.000 2.459 159 V HA 0.440 4.558 4.120 -0.003 0.000 0.295 159 V C 0.007 176.289 176.094 0.313 0.000 1.029 159 V CA -0.842 61.646 62.300 0.313 0.000 0.874 159 V CB 2.490 34.606 31.823 0.488 0.000 0.985 159 V HN 0.048 nan 8.190 nan 0.000 0.438 160 R N 2.322 122.947 120.500 0.208 0.000 2.599 160 R HA 0.690 5.028 4.340 -0.003 0.000 0.295 160 R C -1.156 175.225 176.300 0.136 0.000 0.963 160 R CA -0.315 55.893 56.100 0.180 0.000 0.883 160 R CB 1.948 32.321 30.300 0.121 0.000 1.171 160 R HN 0.742 nan 8.270 nan 0.000 0.450 161 T N 2.985 117.622 114.554 0.139 0.000 2.934 161 T HA 0.198 4.547 4.350 -0.003 0.000 0.328 161 T C -0.516 174.239 174.700 0.092 0.000 1.068 161 T CA -0.660 61.503 62.100 0.105 0.000 1.018 161 T CB 1.038 69.959 68.868 0.087 0.000 1.009 161 T HN 0.671 nan 8.240 nan 0.000 0.471 162 S N 2.155 117.902 115.700 0.079 0.000 2.610 162 S HA 0.722 5.190 4.470 -0.003 0.000 0.273 162 S C 0.076 174.727 174.600 0.085 0.000 1.274 162 S CA -0.735 57.503 58.200 0.063 0.000 1.023 162 S CB 1.050 64.280 63.200 0.051 0.000 0.962 162 S HN 0.381 nan 8.310 nan 0.000 0.523 163 V N 1.855 121.810 119.914 0.068 0.000 2.581 163 V HA 0.600 4.718 4.120 -0.003 0.000 0.303 163 V C -0.119 176.037 176.094 0.102 0.000 1.041 163 V CA -0.543 61.820 62.300 0.106 0.000 0.907 163 V CB 1.930 33.762 31.823 0.016 0.000 0.994 163 V HN 1.075 nan 8.190 nan 0.000 0.442 164 T N 5.440 120.097 114.554 0.171 0.000 2.906 164 T HA 0.485 4.834 4.350 -0.003 0.000 0.302 164 T C -0.368 174.453 174.700 0.201 0.000 1.002 164 T CA -0.313 61.872 62.100 0.141 0.000 0.988 164 T CB 0.710 69.653 68.868 0.124 0.000 0.972 164 T HN 0.279 nan 8.240 nan 0.000 0.447 165 I N 3.842 124.498 120.570 0.144 0.000 2.529 165 I HA 0.131 4.299 4.170 -0.003 0.000 0.284 165 I C 1.250 177.457 176.117 0.150 0.000 1.082 165 I CA 0.174 61.573 61.300 0.165 0.000 1.406 165 I CB 1.133 39.180 38.000 0.077 0.000 1.405 165 I HN 0.431 nan 8.210 nan 0.000 0.548 166 V N 4.134 124.154 119.914 0.176 0.000 2.743 166 V HA 0.105 4.223 4.120 -0.003 0.000 0.237 166 V C 0.622 176.775 176.094 0.098 0.000 1.113 166 V CA 0.794 63.172 62.300 0.130 0.000 1.141 166 V CB 0.422 32.329 31.823 0.139 0.000 0.873 166 V HN 0.893 nan 8.190 nan 0.000 0.486 167 S N -0.702 115.065 115.700 0.112 0.000 2.570 167 S HA 0.766 5.235 4.470 -0.003 0.000 0.270 167 S C -1.296 173.365 174.600 0.102 0.000 1.149 167 S CA -0.621 57.631 58.200 0.087 0.000 0.837 167 S CB 2.425 65.667 63.200 0.071 0.000 1.124 167 S HN 0.119 nan 8.310 nan 0.000 0.465 168 I N 1.486 122.106 120.570 0.082 0.000 2.512 168 I HA 0.428 4.596 4.170 -0.003 0.000 0.287 168 I C -1.310 174.857 176.117 0.084 0.000 1.069 168 I CA -0.960 60.392 61.300 0.086 0.000 1.056 168 I CB 2.372 40.407 38.000 0.058 0.000 1.229 168 I HN 0.521 nan 8.210 nan 0.000 0.429 169 V N 7.562 127.537 119.914 0.101 0.000 2.250 169 V HA 0.299 4.418 4.120 -0.003 0.000 0.268 169 V C -2.256 173.917 176.094 0.130 0.000 1.043 169 V CA -1.548 60.812 62.300 0.100 0.000 0.814 169 V CB 0.838 32.714 31.823 0.088 0.000 1.072 169 V HN 0.530 nan 8.190 nan 0.000 0.451 170 P HA 0.174 nan 4.420 nan 0.000 0.269 170 P C 0.204 177.606 177.300 0.170 0.000 1.215 170 P CA -0.030 63.198 63.100 0.214 0.000 0.780 170 P CB 0.538 32.368 31.700 0.217 0.000 0.898 171 N N 0.757 119.562 118.700 0.176 0.000 2.291 171 N HA 0.109 4.847 4.740 -0.003 0.000 0.244 171 N C 1.150 176.711 175.510 0.085 0.000 1.216 171 N CA 0.095 53.211 53.050 0.109 0.000 0.879 171 N CB -0.460 38.079 38.487 0.086 0.000 1.167 171 N HN 0.567 nan 8.380 nan 0.000 0.515 172 G N 0.900 109.766 108.800 0.110 0.000 2.343 172 G HA2 -0.415 3.544 3.960 -0.003 0.000 0.264 172 G HA3 -0.415 3.544 3.960 -0.003 0.000 0.264 172 G C 0.710 175.631 174.900 0.035 0.000 0.989 172 G CA 1.138 46.286 45.100 0.080 0.000 0.627 172 G HN 0.511 nan 8.290 nan 0.000 0.549 173 K N -0.263 120.142 120.400 0.008 0.000 2.514 173 K HA 0.500 4.819 4.320 -0.003 0.000 0.207 173 K C 1.583 178.118 176.600 -0.107 0.000 1.035 173 K CA 0.651 56.918 56.287 -0.033 0.000 1.113 173 K CB 0.532 33.022 32.500 -0.016 0.000 0.846 173 K HN 1.136 nan 8.250 nan 0.000 0.491 174 G N 0.690 109.360 108.800 -0.216 0.000 2.213 174 G HA2 -0.243 3.715 3.960 -0.003 0.000 0.236 174 G HA3 -0.243 3.715 3.960 -0.003 0.000 0.236 174 G C 0.084 174.681 174.900 -0.505 0.000 0.991 174 G CA -0.357 44.453 45.100 -0.484 0.000 0.629 174 G HN 0.245 nan 8.290 nan 0.000 0.517 175 I N 1.252 121.725 120.570 -0.163 0.000 2.460 175 I HA 0.644 4.812 4.170 -0.003 0.000 0.298 175 I C 0.675 176.933 176.117 0.235 0.000 0.989 175 I CA -0.430 60.886 61.300 0.028 0.000 1.173 175 I CB 1.954 39.975 38.000 0.036 0.000 1.338 175 I HN 0.191 nan 8.210 nan 0.000 0.456 176 G N 2.863 111.880 108.800 0.361 0.000 2.591 176 G HA2 0.623 4.581 3.960 -0.003 0.000 0.306 176 G HA3 0.623 4.581 3.960 -0.003 0.000 0.306 176 G C -1.168 173.866 174.900 0.223 0.000 1.334 176 G CA -0.313 44.998 45.100 0.352 0.000 0.981 176 G HN 0.435 nan 8.290 nan 0.000 0.491 177 T N 0.817 115.477 114.554 0.176 0.000 2.792 177 T HA 0.544 4.893 4.350 -0.003 0.000 0.280 177 T C -0.478 174.318 174.700 0.160 0.000 0.990 177 T CA -0.352 61.839 62.100 0.152 0.000 0.960 177 T CB 1.692 70.632 68.868 0.120 0.000 0.939 177 T HN 0.349 nan 8.240 nan 0.000 0.439 178 V N 4.688 124.721 119.914 0.199 0.000 2.444 178 V HA 0.465 4.583 4.120 -0.003 0.000 0.294 178 V C -0.008 176.288 176.094 0.337 0.000 1.022 178 V CA -0.965 61.477 62.300 0.238 0.000 0.850 178 V CB 1.632 33.597 31.823 0.237 0.000 0.992 178 V HN 0.733 nan 8.190 nan 0.000 0.426 179 R N 5.084 125.749 120.500 0.274 0.000 2.294 179 R HA 0.726 5.065 4.340 -0.003 0.000 0.319 179 R C -0.972 175.540 176.300 0.353 0.000 0.984 179 R CA -0.247 56.001 56.100 0.245 0.000 0.861 179 R CB 1.459 31.839 30.300 0.133 0.000 1.104 179 R HN 0.715 nan 8.270 nan 0.000 0.451 180 F N -0.677 119.393 119.950 0.200 0.000 2.645 180 F HA 0.805 5.330 4.527 -0.004 0.000 0.310 180 F C -1.416 174.528 175.800 0.239 0.000 1.102 180 F CA -1.425 56.692 58.000 0.195 0.000 0.952 180 F CB 1.389 40.485 39.000 0.160 0.000 1.326 180 F HN 0.457 nan 8.300 nan 0.000 0.456 181 A N 2.102 125.086 122.820 0.273 0.000 2.324 181 A HA 0.708 5.026 4.320 -0.003 0.000 0.330 181 A C -1.086 176.630 177.584 0.220 0.000 1.165 181 A CA -0.925 51.117 52.037 0.010 0.000 0.813 181 A CB 1.330 20.273 19.000 -0.095 0.000 1.197 181 A HN 0.800 nan 8.150 nan 0.000 0.484 182 K N 1.379 121.888 120.400 0.181 0.000 2.394 182 K HA 0.495 4.814 4.320 -0.003 0.000 0.260 182 K C -1.161 175.516 176.600 0.128 0.000 0.967 182 K CA -0.151 56.285 56.287 0.249 0.000 0.855 182 K CB 1.377 34.093 32.500 0.360 0.000 1.101 182 K HN 0.681 nan 8.250 nan 0.000 0.433 183 T N 2.504 117.119 114.554 0.103 0.000 2.772 183 T HA 0.250 4.598 4.350 -0.003 0.000 0.288 183 T C -0.649 174.100 174.700 0.082 0.000 0.994 183 T CA -0.441 61.703 62.100 0.073 0.000 0.951 183 T CB 1.324 70.226 68.868 0.056 0.000 0.933 183 T HN 0.372 nan 8.240 nan 0.000 0.447 184 T N 5.106 119.709 114.554 0.082 0.000 2.770 184 T HA 0.481 4.829 4.350 -0.003 0.000 0.283 184 T C 0.058 174.808 174.700 0.084 0.000 0.988 184 T CA -0.777 61.374 62.100 0.086 0.000 0.957 184 T CB 1.238 70.160 68.868 0.090 0.000 0.930 184 T HN 0.384 nan 8.240 nan 0.000 0.443 185 K N 1.991 122.444 120.400 0.088 0.000 2.312 185 K HA 0.699 5.018 4.320 -0.003 0.000 0.236 185 K C -0.377 176.282 176.600 0.099 0.000 1.079 185 K CA -1.223 55.113 56.287 0.081 0.000 0.900 185 K CB 1.574 34.114 32.500 0.066 0.000 1.297 185 K HN 0.426 nan 8.250 nan 0.000 0.498 186 R N 0.699 121.248 120.500 0.083 0.000 2.532 186 R HA 0.318 4.656 4.340 -0.003 0.000 0.297 186 R C -0.622 175.720 176.300 0.069 0.000 0.984 186 R CA -0.686 55.466 56.100 0.087 0.000 0.884 186 R CB 1.577 31.919 30.300 0.070 0.000 1.182 186 R HN 0.585 nan 8.270 nan 0.000 0.442 193 G N 1.554 110.376 108.800 0.037 0.000 2.796 193 G HA2 -0.211 3.747 3.960 -0.003 0.000 0.226 193 G HA3 -0.211 3.747 3.960 -0.003 0.000 0.226 193 G C -0.657 174.268 174.900 0.042 0.000 1.381 193 G CA -0.500 44.626 45.100 0.044 0.000 0.867 193 G HN 0.117 nan 8.290 nan 0.000 0.552 194 E N -0.306 119.923 120.200 0.049 0.000 2.175 194 E HA 0.611 4.959 4.350 -0.003 0.000 0.278 194 E C -0.256 176.370 176.600 0.043 0.000 0.969 194 E CA -0.398 56.029 56.400 0.045 0.000 0.796 194 E CB 1.684 31.416 29.700 0.053 0.000 1.104 194 E HN 0.468 nan 8.360 nan 0.000 0.395 195 T N 2.400 116.964 114.554 0.017 0.000 2.792 195 T HA 0.441 4.790 4.350 -0.003 0.000 0.280 195 T C -0.518 174.127 174.700 -0.091 0.000 0.990 195 T CA -0.704 61.379 62.100 -0.029 0.000 0.960 195 T CB 1.302 70.141 68.868 -0.049 0.000 0.939 195 T HN 0.338 nan 8.240 nan 0.000 0.439 196 T N 2.929 117.424 114.554 -0.099 0.000 2.912 196 T HA 0.454 4.803 4.350 -0.003 0.000 0.288 196 T C -0.724 173.667 174.700 -0.514 0.000 1.030 196 T CA -0.813 61.168 62.100 -0.199 0.000 1.020 196 T CB 0.983 69.923 68.868 0.119 0.000 1.056 196 T HN 0.494 nan 8.240 nan 0.000 0.480 197 H N 0.693 119.432 119.070 -0.552 0.000 2.481 197 H HA 0.366 4.920 4.556 -0.003 0.000 0.333 197 H C -1.100 173.667 175.328 -0.936 0.000 1.066 197 H CA -0.505 55.227 56.048 -0.526 0.000 1.209 197 H CB 1.159 30.735 29.762 -0.311 0.000 1.445 197 H HN 0.607 nan 8.280 nan 0.000 0.488 198 W N 2.558 123.563 121.300 -0.492 0.000 2.929 198 W HA 0.610 5.268 4.660 -0.003 0.000 0.345 198 W C -0.420 175.823 176.519 -0.459 0.000 1.151 198 W CA -0.636 56.349 57.345 -0.600 0.000 1.111 198 W CB 1.479 30.319 29.460 -1.034 0.000 1.449 198 W HN 0.283 nan 8.180 nan 0.000 0.572 199 I N 2.538 123.159 120.570 0.085 0.000 2.503 199 I HA 0.459 4.627 4.170 -0.003 0.000 0.282 199 I C -0.477 175.765 176.117 0.209 0.000 1.059 199 I CA -0.895 60.490 61.300 0.142 0.000 1.081 199 I CB 1.057 39.104 38.000 0.079 0.000 1.210 199 I HN 0.490 nan 8.210 nan 0.000 0.450 200 A N 4.133 127.128 122.820 0.292 0.000 2.292 200 A HA 0.759 5.077 4.320 -0.003 0.000 0.319 200 A C -0.120 177.513 177.584 0.082 0.000 1.206 200 A CA -0.358 51.748 52.037 0.115 0.000 0.835 200 A CB 0.753 19.790 19.000 0.061 0.000 1.164 200 A HN 0.577 nan 8.150 nan 0.000 0.505 201 T N 3.610 118.172 114.554 0.012 0.000 2.743 201 T HA 0.507 4.855 4.350 -0.003 0.000 0.292 201 T C -0.202 174.546 174.700 0.080 0.000 0.972 201 T CA 0.221 62.359 62.100 0.063 0.000 0.967 201 T CB -0.113 68.784 68.868 0.048 0.000 0.926 201 T HN 0.442 nan 8.240 nan 0.000 0.459 202 I N 2.386 123.057 120.570 0.168 0.000 2.404 202 I HA 0.519 4.687 4.170 -0.003 0.000 0.293 202 I C 0.814 177.069 176.117 0.230 0.000 0.992 202 I CA -0.986 60.454 61.300 0.234 0.000 1.149 202 I CB 1.801 39.985 38.000 0.306 0.000 1.315 202 I HN 0.645 nan 8.210 nan 0.000 0.446 203 G N 6.017 114.895 108.800 0.130 0.000 2.335 203 G HA2 0.560 4.519 3.960 -0.003 0.000 0.314 203 G HA3 0.560 4.519 3.960 -0.003 0.000 0.314 203 G C -1.186 173.706 174.900 -0.015 0.000 1.129 203 G CA -0.187 44.925 45.100 0.020 0.000 0.912 203 G HN 0.635 nan 8.290 nan 0.000 0.443 204 Y N 0.013 120.217 120.300 -0.159 0.000 2.615 204 Y HA 0.787 5.337 4.550 -0.000 0.000 0.341 204 Y C -0.395 175.346 175.900 -0.265 0.000 1.089 204 Y CA -1.416 56.471 58.100 -0.354 0.000 1.049 204 Y CB 1.424 39.603 38.460 -0.468 0.000 1.296 204 Y HN 0.688 nan 8.280 nan 0.000 0.470 205 Q N 0.387 119.993 119.800 -0.323 0.000 2.693 205 Q HA 0.522 4.861 4.340 -0.003 0.000 0.306 205 Q C -2.318 173.526 176.000 -0.260 0.000 0.969 205 Q CA -1.187 54.503 55.803 -0.188 0.000 0.757 205 Q CB 2.503 31.143 28.738 -0.164 0.000 1.494 205 Q HN 0.781 nan 8.270 nan 0.000 0.459 206 Y N 0.080 120.345 120.300 -0.057 0.000 2.555 206 Y HA 0.401 4.949 4.550 -0.003 0.000 0.326 206 Y C -0.442 175.423 175.900 -0.059 0.000 0.984 206 Y CA -0.795 57.282 58.100 -0.038 0.000 1.298 206 Y CB 1.980 40.460 38.460 0.034 0.000 1.094 206 Y HN 0.401 nan 8.280 nan 0.000 0.500 207 V N 4.195 124.099 119.914 -0.017 0.000 2.572 207 V HA -0.061 4.057 4.120 -0.003 0.000 0.291 207 V C 0.624 176.725 176.094 0.011 0.000 1.039 207 V CA -0.426 61.860 62.300 -0.024 0.000 1.055 207 V CB 0.498 32.275 31.823 -0.077 0.000 0.969 207 V HN 0.737 nan 8.190 nan 0.000 0.482 208 N N 7.625 126.333 118.700 0.013 0.000 2.182 208 N HA -0.074 4.664 4.740 -0.003 0.000 0.283 208 N C -1.588 173.928 175.510 0.010 0.000 1.380 208 N CA -0.606 52.454 53.050 0.017 0.000 0.874 208 N CB 1.071 39.562 38.487 0.007 0.000 1.190 208 N HN 0.366 nan 8.380 nan 0.000 0.494 209 P HA -0.127 nan 4.420 nan 0.000 0.216 209 P C 1.339 178.643 177.300 0.006 0.000 1.150 209 P CA 0.989 64.096 63.100 0.013 0.000 0.843 209 P CB 0.143 31.860 31.700 0.029 0.000 0.787 210 S N -1.273 114.432 115.700 0.009 0.000 2.500 210 S HA -0.057 4.412 4.470 -0.003 0.000 0.239 210 S C 1.306 175.906 174.600 0.000 0.000 0.989 210 S CA 0.560 58.763 58.200 0.006 0.000 0.951 210 S CB -1.015 62.189 63.200 0.007 0.000 0.759 210 S HN 0.059 nan 8.310 nan 0.000 0.523 211 L N 1.694 122.914 121.223 -0.004 0.000 2.672 211 L HA 0.326 4.664 4.340 -0.003 0.000 0.236 211 L C 0.303 177.165 176.870 -0.013 0.000 1.186 211 L CA -0.195 54.639 54.840 -0.009 0.000 0.977 211 L CB -0.418 41.633 42.059 -0.014 0.000 1.203 211 L HN 0.486 nan 8.230 nan 0.000 0.448 212 M N -2.899 116.695 119.600 -0.011 0.000 2.575 212 M HA 0.503 4.981 4.480 -0.003 0.000 0.284 212 M C 0.001 176.297 176.300 -0.007 0.000 1.253 212 M CA -0.767 54.526 55.300 -0.013 0.000 0.861 212 M CB 1.800 34.388 32.600 -0.020 0.000 1.733 212 M HN -0.081 nan 8.290 nan 0.000 0.462 213 S N -0.356 115.340 115.700 -0.006 0.000 2.569 213 S HA 0.027 4.495 4.470 -0.003 0.000 0.274 213 S C 0.768 175.369 174.600 0.001 0.000 1.353 213 S CA 0.348 58.547 58.200 -0.002 0.000 1.023 213 S CB 0.994 64.192 63.200 -0.003 0.000 0.876 213 S HN 0.978 nan 8.310 nan 0.000 0.540 214 E N 1.474 121.676 120.200 0.004 0.000 2.070 214 E HA -0.239 4.109 4.350 -0.003 0.000 0.197 214 E C 2.126 178.732 176.600 0.010 0.000 1.004 214 E CA 1.760 58.166 56.400 0.009 0.000 0.805 214 E CB -0.436 29.270 29.700 0.009 0.000 0.744 214 E HN 0.884 nan 8.360 nan 0.000 0.451 215 S N 0.138 115.843 115.700 0.008 0.000 2.400 215 S HA -0.121 4.347 4.470 -0.003 0.000 0.232 215 S C 2.117 176.723 174.600 0.009 0.000 1.025 215 S CA 1.059 59.264 58.200 0.009 0.000 0.993 215 S CB -0.312 62.891 63.200 0.005 0.000 0.808 215 S HN 0.400 nan 8.310 nan 0.000 0.478 216 A N 1.470 124.292 122.820 0.003 0.000 2.119 216 A HA 0.170 4.488 4.320 -0.003 0.000 0.217 216 A C 2.295 179.879 177.584 -0.001 0.000 1.153 216 A CA 0.688 52.723 52.037 -0.003 0.000 0.692 216 A CB -0.417 18.576 19.000 -0.012 0.000 0.799 216 A HN 0.572 nan 8.150 nan 0.000 0.458 217 R N -0.695 119.810 120.500 0.008 0.000 2.276 217 R HA 0.239 4.577 4.340 -0.003 0.000 0.196 217 R C 0.991 177.315 176.300 0.040 0.000 0.961 217 R CA 0.140 56.249 56.100 0.015 0.000 1.024 217 R CB -0.128 30.183 30.300 0.019 0.000 0.940 217 R HN 0.448 nan 8.270 nan 0.000 0.480 218 L N -0.048 121.199 121.223 0.040 0.000 2.610 218 L HA 0.005 4.343 4.340 -0.003 0.000 0.232 218 L C 0.861 177.777 176.870 0.078 0.000 1.149 218 L CA 0.870 55.744 54.840 0.056 0.000 0.872 218 L CB 0.187 42.270 42.059 0.040 0.000 0.992 218 L HN 0.137 nan 8.230 nan 0.000 0.447 219 T N -2.313 112.283 114.554 0.070 0.000 2.966 219 T HA 0.094 4.442 4.350 -0.003 0.000 0.254 219 T C 0.535 175.286 174.700 0.084 0.000 0.961 219 T CA -0.010 62.146 62.100 0.092 0.000 0.915 219 T CB 0.331 69.229 68.868 0.050 0.000 1.186 219 T HN 0.017 nan 8.240 nan 0.000 0.505 220 N N 1.151 119.849 118.700 -0.004 0.000 2.697 220 N HA 0.302 5.040 4.740 -0.003 0.000 0.253 220 N C -2.662 172.772 175.510 -0.128 0.000 1.604 220 N CA -1.646 51.300 53.050 -0.174 0.000 0.772 220 N CB 1.235 39.618 38.487 -0.172 0.000 1.267 220 N HN -0.106 nan 8.380 nan 0.000 0.510 221 P HA -0.094 nan 4.420 nan 0.000 0.216 221 P C 0.967 178.282 177.300 0.025 0.000 1.154 221 P CA 1.228 64.353 63.100 0.041 0.000 0.865 221 P CB 0.388 32.174 31.700 0.142 0.000 0.789 222 L N -3.219 117.990 121.223 -0.023 0.000 2.592 222 L HA 0.297 4.635 4.340 -0.003 0.000 0.227 222 L C 1.127 178.047 176.870 0.084 0.000 1.127 222 L CA 0.401 55.291 54.840 0.083 0.000 0.884 222 L CB -0.752 41.440 42.059 0.221 0.000 1.065 222 L HN 0.097 nan 8.230 nan 0.000 0.457 223 G N 0.895 109.645 108.800 -0.083 0.000 2.225 223 G HA2 -0.336 3.623 3.960 -0.003 0.000 0.264 223 G HA3 -0.336 3.623 3.960 -0.003 0.000 0.264 223 G C 0.028 174.803 174.900 -0.207 0.000 1.060 223 G CA -0.310 44.730 45.100 -0.099 0.000 0.833 223 G HN 0.200 nan 8.290 nan 0.000 0.498 224 F N 0.984 120.589 119.950 -0.575 0.000 2.578 224 F HA 0.527 5.056 4.527 0.004 0.000 0.376 224 F C 0.361 175.873 175.800 -0.481 0.000 1.085 224 F CA -0.282 57.249 58.000 -0.781 0.000 1.260 224 F CB 0.796 39.194 39.000 -1.002 0.000 1.095 224 F HN 0.269 nan 8.300 nan 0.000 0.573 225 N N 4.480 122.516 118.700 -1.106 0.000 2.397 225 N HA 0.372 5.110 4.740 -0.003 0.000 0.291 225 N C -2.031 172.980 175.510 -0.832 0.000 1.065 225 N CA -0.589 52.011 53.050 -0.750 0.000 0.884 225 N CB 1.701 39.938 38.487 -0.415 0.000 1.551 225 N HN 0.304 nan 8.380 nan 0.000 0.487 226 V N 3.063 122.551 119.914 -0.710 0.000 2.406 226 V HA 0.239 4.357 4.120 -0.003 0.000 0.272 226 V C 1.470 177.384 176.094 -0.300 0.000 1.043 226 V CA -0.006 61.943 62.300 -0.585 0.000 0.915 226 V CB 0.774 32.063 31.823 -0.889 0.000 0.988 226 V HN 0.958 nan 8.190 nan 0.000 0.466 227 T N 0.260 114.693 114.554 -0.202 0.000 3.039 227 T HA 0.105 4.454 4.350 -0.003 0.000 0.250 227 T C 0.656 175.334 174.700 -0.037 0.000 1.052 227 T CA 0.553 62.585 62.100 -0.113 0.000 1.125 227 T CB 0.243 69.046 68.868 -0.109 0.000 0.908 227 T HN 0.709 nan 8.240 nan 0.000 0.473 228 S N 0.039 115.740 115.700 0.001 0.000 2.575 228 S HA 0.636 5.104 4.470 -0.003 0.000 0.278 228 S C -1.787 172.923 174.600 0.183 0.000 1.139 228 S CA -0.955 57.291 58.200 0.076 0.000 0.954 228 S CB 1.677 64.905 63.200 0.047 0.000 1.054 228 S HN 0.323 nan 8.310 nan 0.000 0.483 229 Y N 1.994 122.332 120.300 0.064 0.000 2.338 229 Y HA 0.659 5.205 4.550 -0.007 0.000 0.333 229 Y C -0.395 175.573 175.900 0.114 0.000 0.968 229 Y CA -0.716 57.453 58.100 0.115 0.000 1.123 229 Y CB 1.484 40.051 38.460 0.178 0.000 1.165 229 Y HN 0.946 nan 8.280 nan 0.000 0.452 230 R N 4.973 125.339 120.500 -0.222 0.000 2.575 230 R HA 0.750 5.088 4.340 -0.003 0.000 0.293 230 R C -2.214 173.933 176.300 -0.255 0.000 0.983 230 R CA -0.732 55.273 56.100 -0.158 0.000 0.887 230 R CB 1.637 31.919 30.300 -0.030 0.000 1.184 230 R HN 0.531 nan 8.270 nan 0.000 0.445 231 V N 5.037 124.864 119.914 -0.147 0.000 2.357 231 V HA 0.295 4.414 4.120 -0.003 0.000 0.281 231 V C -0.965 175.219 176.094 0.151 0.000 1.015 231 V CA -0.792 61.497 62.300 -0.017 0.000 0.827 231 V CB 1.480 33.279 31.823 -0.040 0.000 1.018 231 V HN 0.739 nan 8.190 nan 0.000 0.432 232 D N 6.098 126.610 120.400 0.187 0.000 2.256 232 D HA 0.490 5.129 4.640 -0.003 0.000 0.246 232 D C -2.560 173.884 176.300 0.240 0.000 1.042 232 D CA -1.517 52.608 54.000 0.209 0.000 0.841 232 D CB 2.513 43.375 40.800 0.103 0.000 1.223 232 D HN 0.216 nan 8.370 nan 0.000 0.470 233 P HA 0.050 nan 4.420 nan 0.000 0.274 233 P C 0.055 177.242 177.300 -0.188 0.000 1.264 233 P CA -0.236 62.713 63.100 -0.252 0.000 0.795 233 P CB 0.730 32.158 31.700 -0.453 0.000 1.064 234 E N 0.024 120.054 120.200 -0.283 0.000 2.360 234 E HA 0.501 4.849 4.350 -0.003 0.000 0.253 234 E C 0.155 176.668 176.600 -0.145 0.000 1.189 234 E CA 0.176 56.472 56.400 -0.172 0.000 1.252 234 E CB -0.347 29.252 29.700 -0.169 0.000 1.408 234 E HN 0.380 nan 8.360 nan 0.000 0.464 235 M N 0.000 119.532 119.600 -0.113 0.000 2.572 235 M HA 0.000 4.478 4.480 -0.003 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