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 1dyl_1_D DATA FIRST_RESID 119 DATA SEQUENCE cIFEVKHEGK VTGYAcLVGD KVMKPAHVKG VIDNADLAKL AFKKSSKYDL DATA SEQUENCE ECAQIPVHMR SDASKYTHEK PEGHYNWHHG AVQYSGGRFT IPTGAGKPGD DATA SEQUENCE SGRPIFDNKG RVVAIVLGGA NEGSRTALSV VTWNKDMVTR VTPEGSEEW 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 119 c HA 0.000 nan 4.570 nan 0.000 0.325 119 c C 0.000 174.041 174.090 -0.082 0.000 1.270 119 c CA 0.000 56.313 56.329 -0.027 0.000 1.963 119 c CB 0.000 42.564 42.510 0.091 0.000 2.134 120 I N 2.871 123.368 120.570 -0.122 0.000 2.556 120 I HA 0.551 4.721 4.170 0.000 0.000 0.284 120 I C -0.487 175.504 176.117 -0.211 0.000 1.114 120 I CA 0.562 61.837 61.300 -0.043 0.000 1.418 120 I CB -0.145 37.831 38.000 -0.039 0.000 1.394 120 I HN 0.186 nan 8.210 nan 0.000 0.552 121 F N 3.932 123.975 119.950 0.156 0.000 2.557 121 F HA 0.353 4.880 4.527 0.000 0.000 0.316 121 F C 0.141 175.984 175.800 0.073 0.000 1.141 121 F CA -0.958 57.103 58.000 0.102 0.000 0.922 121 F CB 1.628 40.671 39.000 0.072 0.000 1.194 121 F HN 0.546 nan 8.300 nan 0.000 0.443 122 E N 1.968 122.255 120.200 0.145 0.000 2.338 122 E HA 0.412 4.762 4.350 0.000 0.000 0.272 122 E C -1.103 175.422 176.600 -0.126 0.000 1.029 122 E CA -0.583 55.705 56.400 -0.186 0.000 0.872 122 E CB 1.808 31.308 29.700 -0.334 0.000 1.015 122 E HN 0.310 nan 8.360 nan 0.000 0.417 123 V N 4.144 123.932 119.914 -0.211 0.000 2.304 123 V HA 0.120 4.240 4.120 0.000 0.000 0.262 123 V C 0.182 176.200 176.094 -0.128 0.000 1.061 123 V CA -0.431 61.787 62.300 -0.137 0.000 0.872 123 V CB 0.064 31.805 31.823 -0.137 0.000 1.077 123 V HN 0.597 nan 8.190 nan 0.000 0.480 124 K N 2.506 122.858 120.400 -0.079 0.000 2.154 124 K HA 0.424 4.744 4.320 0.000 0.000 0.264 124 K C -0.431 176.195 176.600 0.042 0.000 1.008 124 K CA -0.537 55.729 56.287 -0.036 0.000 0.937 124 K CB 0.618 33.099 32.500 -0.031 0.000 1.002 124 K HN 0.663 nan 8.250 nan 0.000 0.469 125 H N 2.033 121.062 119.070 -0.070 0.000 3.092 125 H HA 0.121 4.677 4.556 0.000 0.000 0.308 125 H C -1.190 174.113 175.328 -0.041 0.000 1.047 125 H CA -0.537 55.478 56.048 -0.056 0.000 1.466 125 H CB 0.061 29.789 29.762 -0.056 0.000 1.597 125 H HN 0.746 nan 8.280 nan 0.000 0.512 126 E N 3.658 123.760 120.200 -0.163 0.000 2.297 126 E HA -0.251 4.099 4.350 0.000 0.000 0.228 126 E C 0.896 177.411 176.600 -0.143 0.000 1.213 126 E CA 0.904 57.177 56.400 -0.212 0.000 0.712 126 E CB -1.300 28.168 29.700 -0.387 0.000 1.202 126 E HN 1.199 nan 8.360 nan 0.000 0.376 127 G N -0.139 108.614 108.800 -0.078 0.000 2.212 127 G HA2 -0.376 3.584 3.960 0.000 0.000 0.266 127 G HA3 -0.376 3.584 3.960 0.000 0.000 0.266 127 G C 0.273 175.142 174.900 -0.052 0.000 0.978 127 G CA 0.855 45.922 45.100 -0.055 0.000 0.632 127 G HN 0.206 nan 8.290 nan 0.000 0.537 128 K N 0.886 121.248 120.400 -0.064 0.000 2.263 128 K HA 0.593 4.913 4.320 0.000 0.000 0.272 128 K C 0.411 176.994 176.600 -0.029 0.000 1.033 128 K CA -0.492 55.769 56.287 -0.044 0.000 0.884 128 K CB 1.631 34.100 32.500 -0.051 0.000 1.107 128 K HN 0.135 nan 8.250 nan 0.000 0.460 129 V N 4.065 123.950 119.914 -0.048 0.000 2.450 129 V HA 0.009 4.129 4.120 0.000 0.000 0.281 129 V C 1.240 177.283 176.094 -0.083 0.000 1.019 129 V CA 0.468 62.708 62.300 -0.100 0.000 1.062 129 V CB 0.444 32.181 31.823 -0.143 0.000 0.979 129 V HN 1.009 nan 8.190 nan 0.000 0.477 130 T N 0.760 115.258 114.554 -0.093 0.000 3.023 130 T HA 0.550 4.900 4.350 0.000 0.000 0.253 130 T C 0.699 175.361 174.700 -0.062 0.000 1.038 130 T CA 0.398 62.471 62.100 -0.046 0.000 0.962 130 T CB 0.671 69.535 68.868 -0.007 0.000 1.018 130 T HN 1.110 nan 8.240 nan 0.000 0.521 131 G N -0.373 108.324 108.800 -0.173 0.000 2.335 131 G HA2 0.495 4.455 3.960 0.000 0.000 0.291 131 G HA3 0.495 4.455 3.960 0.000 0.000 0.291 131 G C -2.281 172.404 174.900 -0.357 0.000 1.261 131 G CA -0.977 44.069 45.100 -0.091 0.000 0.871 131 G HN 0.151 nan 8.290 nan 0.000 0.491 132 Y N -0.892 119.409 120.300 0.001 0.000 2.669 132 Y HA 0.806 5.356 4.550 0.000 0.000 0.335 132 Y C 0.277 176.204 175.900 0.045 0.000 1.116 132 Y CA -0.353 57.762 58.100 0.024 0.000 1.081 132 Y CB 2.494 40.961 38.460 0.012 0.000 1.297 132 Y HN 1.104 nan 8.280 nan 0.000 0.484 133 A N 0.635 123.611 122.820 0.259 0.000 2.442 133 A HA 0.564 4.884 4.320 0.000 0.000 0.284 133 A C -1.453 176.308 177.584 0.295 0.000 1.058 133 A CA -0.636 51.539 52.037 0.230 0.000 0.738 133 A CB 0.391 19.508 19.000 0.195 0.000 1.242 133 A HN 0.823 nan 8.150 nan 0.000 0.421 134 c N 3.531 122.270 118.600 0.232 0.000 2.370 134 c HA 0.740 5.310 4.570 0.000 0.000 0.354 134 c C -0.039 174.188 174.090 0.228 0.000 1.218 134 c CA -0.654 55.804 56.329 0.216 0.000 2.154 134 c CB -0.083 42.526 42.510 0.164 0.000 2.391 134 c HN 0.715 nan 8.230 nan 0.000 0.540 135 L N 6.367 127.725 121.223 0.224 0.000 2.314 135 L HA 0.361 4.701 4.340 0.000 0.000 0.275 135 L C -0.418 176.530 176.870 0.131 0.000 1.068 135 L CA -0.348 54.600 54.840 0.181 0.000 0.894 135 L CB 0.453 42.638 42.059 0.210 0.000 1.275 135 L HN 0.481 nan 8.230 nan 0.000 0.432 136 V N 1.705 121.687 119.914 0.114 0.000 2.288 136 V HA 0.711 4.831 4.120 0.000 0.000 0.266 136 V C 1.023 177.110 176.094 -0.012 0.000 1.048 136 V CA 0.162 62.509 62.300 0.078 0.000 0.842 136 V CB 0.039 31.942 31.823 0.133 0.000 1.064 136 V HN 1.027 nan 8.190 nan 0.000 0.472 137 G N 4.730 113.548 108.800 0.032 0.000 3.127 137 G HA2 -0.265 3.695 3.960 0.000 0.000 0.280 137 G HA3 -0.265 3.695 3.960 0.000 0.000 0.280 137 G C 0.472 175.379 174.900 0.011 0.000 1.491 137 G CA 0.436 45.555 45.100 0.032 0.000 1.029 137 G HN 0.831 nan 8.290 nan 0.000 0.582 138 D N 0.894 121.282 120.400 -0.019 0.000 2.500 138 D HA 0.237 4.877 4.640 0.000 0.000 0.217 138 D C 0.616 176.899 176.300 -0.028 0.000 1.159 138 D CA 0.277 54.267 54.000 -0.016 0.000 0.828 138 D CB 0.750 41.541 40.800 -0.014 0.000 1.039 138 D HN 0.556 nan 8.370 nan 0.000 0.512 139 K N 0.441 120.823 120.400 -0.029 0.000 2.281 139 K HA 0.573 4.893 4.320 0.000 0.000 0.242 139 K C -0.974 175.631 176.600 0.008 0.000 0.971 139 K CA -0.934 55.335 56.287 -0.030 0.000 0.834 139 K CB 3.394 35.877 32.500 -0.028 0.000 1.181 139 K HN -0.208 nan 8.250 nan 0.000 0.435 140 V N 3.644 123.555 119.914 -0.005 0.000 2.347 140 V HA 0.329 4.449 4.120 0.000 0.000 0.280 140 V C -0.157 176.020 176.094 0.138 0.000 1.021 140 V CA -0.567 61.775 62.300 0.070 0.000 0.847 140 V CB 0.978 32.823 31.823 0.036 0.000 0.990 140 V HN 0.664 nan 8.190 nan 0.000 0.444 141 M N 4.636 124.337 119.600 0.168 0.000 2.478 141 M HA 0.627 5.107 4.480 0.000 0.000 0.327 141 M C -0.450 175.959 176.300 0.183 0.000 1.187 141 M CA -0.597 54.805 55.300 0.170 0.000 1.022 141 M CB 1.917 34.593 32.600 0.126 0.000 1.629 141 M HN 0.500 nan 8.290 nan 0.000 0.461 142 K N 2.404 122.890 120.400 0.143 0.000 2.561 142 K HA 0.443 4.763 4.320 0.000 0.000 0.254 142 K C -2.971 173.640 176.600 0.018 0.000 0.942 142 K CA -1.449 54.878 56.287 0.066 0.000 0.818 142 K CB 2.582 35.084 32.500 0.003 0.000 1.306 142 K HN 0.193 nan 8.250 nan 0.000 0.435 143 P HA 0.070 nan 4.420 nan 0.000 0.271 143 P C 0.128 177.379 177.300 -0.082 0.000 1.233 143 P CA 0.069 63.161 63.100 -0.014 0.000 0.764 143 P CB 1.197 32.876 31.700 -0.035 0.000 0.825 144 A N 4.851 127.672 122.820 0.003 0.000 1.903 144 A HA -0.270 4.050 4.320 0.000 0.000 0.219 144 A C 1.957 179.510 177.584 -0.051 0.000 1.191 144 A CA 1.981 54.006 52.037 -0.020 0.000 0.638 144 A CB -1.802 17.215 19.000 0.028 0.000 0.823 144 A HN 0.767 nan 8.150 nan 0.000 0.451 145 H N -0.625 118.425 119.070 -0.033 0.000 2.492 145 H HA -0.009 4.547 4.556 0.000 0.000 0.296 145 H C 0.321 175.622 175.328 -0.044 0.000 1.095 145 H CA 1.236 57.263 56.048 -0.035 0.000 1.281 145 H CB -1.389 28.358 29.762 -0.024 0.000 1.374 145 H HN 0.212 nan 8.280 nan 0.000 0.545 146 V N 2.638 122.255 119.914 -0.494 0.000 2.479 146 V HA 0.014 4.134 4.120 0.000 0.000 0.281 146 V C 0.577 176.531 176.094 -0.233 0.000 1.031 146 V CA -0.231 61.854 62.300 -0.359 0.000 1.038 146 V CB 0.666 32.280 31.823 -0.349 0.000 0.981 146 V HN 0.156 nan 8.190 nan 0.000 0.478 147 K N 3.368 123.643 120.400 -0.208 0.000 2.295 147 K HA 0.584 4.904 4.320 0.000 0.000 0.270 147 K C 0.543 176.971 176.600 -0.286 0.000 1.011 147 K CA 1.382 57.485 56.287 -0.306 0.000 0.953 147 K CB 0.674 32.944 32.500 -0.384 0.000 0.956 147 K HN 1.157 nan 8.250 nan 0.000 0.477 148 G N -0.460 108.137 108.800 -0.338 0.000 2.525 148 G HA2 -0.001 3.959 3.960 0.000 0.000 0.685 148 G HA3 -0.001 3.959 3.960 0.000 0.000 0.685 148 G C -1.131 173.686 174.900 -0.137 0.000 1.290 148 G CA -0.611 44.398 45.100 -0.152 0.000 0.915 148 G HN 0.890 nan 8.290 nan 0.000 0.548 149 V N -1.975 117.889 119.914 -0.083 0.000 2.960 149 V HA 0.824 4.944 4.120 0.000 0.000 0.315 149 V C 0.910 176.952 176.094 -0.086 0.000 1.087 149 V CA -1.394 60.844 62.300 -0.103 0.000 0.982 149 V CB 1.758 33.542 31.823 -0.065 0.000 1.039 149 V HN 0.973 nan 8.190 nan 0.000 0.437 150 I N 1.620 122.133 120.570 -0.095 0.000 2.598 150 I HA 0.086 4.256 4.170 0.000 0.000 0.284 150 I C 0.671 176.768 176.117 -0.033 0.000 1.140 150 I CA 0.339 61.605 61.300 -0.056 0.000 1.420 150 I CB 0.319 38.287 38.000 -0.053 0.000 1.387 150 I HN 0.790 nan 8.210 nan 0.000 0.553 151 D N 6.299 126.698 120.400 -0.002 0.000 2.841 151 D HA -0.023 4.617 4.640 0.000 0.000 0.244 151 D C -0.053 176.265 176.300 0.031 0.000 1.228 151 D CA 0.374 54.384 54.000 0.017 0.000 0.872 151 D CB -0.182 40.635 40.800 0.028 0.000 1.082 151 D HN 0.452 nan 8.370 nan 0.000 0.457 152 N N -0.348 118.333 118.700 -0.033 0.000 2.480 152 N HA 0.226 4.966 4.740 0.000 0.000 0.289 152 N C 0.782 176.251 175.510 -0.067 0.000 1.073 152 N CA -0.423 52.581 53.050 -0.076 0.000 0.885 152 N CB 1.519 39.814 38.487 -0.320 0.000 1.421 152 N HN 0.004 nan 8.380 nan 0.000 0.503 153 A N 4.072 126.879 122.820 -0.021 0.000 1.859 153 A HA -0.274 4.046 4.320 0.000 0.000 0.218 153 A C 1.368 178.950 177.584 -0.004 0.000 1.209 153 A CA 2.358 54.393 52.037 -0.004 0.000 0.639 153 A CB -0.782 18.225 19.000 0.013 0.000 0.835 153 A HN 0.831 nan 8.150 nan 0.000 0.450 154 D N -0.424 119.977 120.400 0.002 0.000 2.116 154 D HA -0.152 4.488 4.640 0.000 0.000 0.193 154 D C 1.654 177.948 176.300 -0.011 0.000 0.998 154 D CA 1.221 55.235 54.000 0.023 0.000 0.836 154 D CB -0.355 40.500 40.800 0.092 0.000 0.951 154 D HN 0.264 nan 8.370 nan 0.000 0.449 155 L N 0.451 121.627 121.223 -0.079 0.000 2.141 155 L HA -0.001 4.339 4.340 0.000 0.000 0.209 155 L C 2.305 179.239 176.870 0.107 0.000 1.094 155 L CA 1.153 55.962 54.840 -0.051 0.000 0.763 155 L CB -1.195 40.747 42.059 -0.194 0.000 0.908 155 L HN 0.024 nan 8.230 nan 0.000 0.437 156 A N -0.939 121.915 122.820 0.057 0.000 1.898 156 A HA -0.154 4.166 4.320 0.000 0.000 0.216 156 A C 2.071 179.723 177.584 0.113 0.000 1.181 156 A CA 1.160 53.245 52.037 0.080 0.000 0.620 156 A CB -0.312 18.697 19.000 0.016 0.000 0.819 156 A HN 0.268 nan 8.150 nan 0.000 0.442 157 K N -0.013 120.429 120.400 0.070 0.000 2.504 157 K HA 0.129 4.449 4.320 0.000 0.000 0.195 157 K C 0.474 177.109 176.600 0.058 0.000 1.036 157 K CA 0.094 56.415 56.287 0.056 0.000 0.984 157 K CB -0.559 31.958 32.500 0.029 0.000 0.788 157 K HN 0.488 nan 8.250 nan 0.000 0.488 158 L N 0.486 121.750 121.223 0.069 0.000 2.475 158 L HA 0.150 4.490 4.340 0.000 0.000 0.253 158 L C 0.522 177.387 176.870 -0.009 0.000 1.198 158 L CA -0.662 54.157 54.840 -0.034 0.000 0.814 158 L CB 0.256 42.184 42.059 -0.219 0.000 1.134 158 L HN -0.067 nan 8.230 nan 0.000 0.478 159 A N 1.314 124.072 122.820 -0.104 0.000 2.391 159 A HA 0.479 4.799 4.320 0.000 0.000 0.316 159 A C -0.800 176.717 177.584 -0.111 0.000 1.381 159 A CA -0.265 51.747 52.037 -0.042 0.000 0.998 159 A CB -0.633 18.342 19.000 -0.041 0.000 1.147 159 A HN 0.401 nan 8.150 nan 0.000 0.545 160 F N 1.931 121.876 119.950 -0.009 0.000 2.411 160 F HA 0.350 4.877 4.527 0.000 0.000 0.350 160 F C 0.836 176.634 175.800 -0.003 0.000 1.114 160 F CA 0.210 58.206 58.000 -0.007 0.000 1.135 160 F CB 1.459 40.452 39.000 -0.013 0.000 1.120 160 F HN 0.488 nan 8.300 nan 0.000 0.495 161 K N 4.531 125.024 120.400 0.155 0.000 2.185 161 K HA 0.311 4.631 4.320 0.000 0.000 0.269 161 K C -0.801 175.873 176.600 0.123 0.000 0.987 161 K CA -0.730 55.618 56.287 0.102 0.000 0.865 161 K CB 0.959 33.491 32.500 0.054 0.000 1.090 161 K HN 0.568 nan 8.250 nan 0.000 0.450 162 K N 2.407 122.862 120.400 0.090 0.000 2.274 162 K HA 0.185 4.505 4.320 0.000 0.000 0.262 162 K C -1.386 175.247 176.600 0.055 0.000 0.961 162 K CA -0.417 55.915 56.287 0.075 0.000 0.833 162 K CB 1.790 34.319 32.500 0.048 0.000 1.102 162 K HN 0.495 nan 8.250 nan 0.000 0.436 163 S N 1.804 117.544 115.700 0.067 0.000 2.456 163 S HA 0.158 4.628 4.470 0.000 0.000 0.316 163 S C 0.737 175.346 174.600 0.016 0.000 1.089 163 S CA -0.675 57.549 58.200 0.041 0.000 1.101 163 S CB 1.084 64.344 63.200 0.100 0.000 0.995 163 S HN 0.684 nan 8.310 nan 0.000 0.468 164 S N 4.592 120.275 115.700 -0.029 0.000 2.496 164 S HA 0.028 4.498 4.470 0.000 0.000 0.224 164 S C 1.644 176.197 174.600 -0.078 0.000 0.996 164 S CA 0.164 58.344 58.200 -0.034 0.000 0.927 164 S CB -0.181 62.997 63.200 -0.036 0.000 0.774 164 S HN 0.771 nan 8.310 nan 0.000 0.524 165 K N 0.693 120.992 120.400 -0.169 0.000 2.025 165 K HA -0.066 4.254 4.320 0.000 0.000 0.207 165 K C 0.928 177.353 176.600 -0.291 0.000 1.049 165 K CA 1.317 57.410 56.287 -0.323 0.000 0.933 165 K CB -0.223 31.915 32.500 -0.603 0.000 0.714 165 K HN 0.416 nan 8.250 nan 0.000 0.438 166 Y N 0.824 121.103 120.300 -0.035 0.000 2.457 166 Y HA 0.112 4.662 4.550 0.000 0.000 0.263 166 Y C 0.013 175.887 175.900 -0.043 0.000 1.164 166 Y CA -0.060 58.008 58.100 -0.053 0.000 1.274 166 Y CB 0.042 38.463 38.460 -0.064 0.000 1.097 166 Y HN 0.251 nan 8.280 nan 0.000 0.523 167 D N 0.138 120.596 120.400 0.096 0.000 2.708 167 D HA -0.199 4.441 4.640 0.000 0.000 0.236 167 D C -0.883 175.481 176.300 0.106 0.000 1.146 167 D CA 0.483 54.537 54.000 0.090 0.000 0.662 167 D CB -1.118 39.726 40.800 0.075 0.000 1.059 167 D HN 0.190 nan 8.370 nan 0.000 0.428 168 L N 0.422 121.709 121.223 0.106 0.000 2.256 168 L HA 0.725 5.065 4.340 0.000 0.000 0.261 168 L C -0.162 176.761 176.870 0.089 0.000 1.022 168 L CA -0.473 54.420 54.840 0.088 0.000 0.828 168 L CB 1.875 43.985 42.059 0.085 0.000 1.374 168 L HN 0.131 nan 8.230 nan 0.000 0.436 169 E N 0.509 120.773 120.200 0.108 0.000 2.850 169 E HA 0.262 4.612 4.350 0.000 0.000 0.368 169 E C -1.447 175.343 176.600 0.318 0.000 1.116 169 E CA -0.373 56.123 56.400 0.161 0.000 0.787 169 E CB 0.436 30.171 29.700 0.059 0.000 1.561 169 E HN 0.736 nan 8.360 nan 0.000 0.381 170 C N 0.653 120.087 119.300 0.224 0.000 2.422 170 C HA 0.999 5.459 4.460 0.000 0.000 0.364 170 C C 0.558 175.531 174.990 -0.029 0.000 1.251 170 C CA -0.560 58.552 59.018 0.157 0.000 2.441 170 C CB 0.625 28.404 27.740 0.066 0.000 2.393 170 C HN 0.646 nan 8.230 nan 0.000 0.606 171 A N 0.770 123.436 122.820 -0.256 0.000 2.465 171 A HA 0.500 4.820 4.320 0.000 0.000 0.292 171 A C -0.690 176.719 177.584 -0.291 0.000 1.041 171 A CA -0.217 51.514 52.037 -0.510 0.000 0.718 171 A CB 0.869 19.048 19.000 -1.368 0.000 1.266 171 A HN 0.856 nan 8.150 nan 0.000 0.403 172 Q N 2.607 122.289 119.800 -0.196 0.000 2.244 172 Q HA 0.120 4.461 4.340 0.000 0.000 0.278 172 Q C 0.040 175.971 176.000 -0.114 0.000 1.093 172 Q CA 0.359 56.090 55.803 -0.120 0.000 0.916 172 Q CB 0.064 28.753 28.738 -0.081 0.000 1.159 172 Q HN 0.675 nan 8.270 nan 0.000 0.384 173 I N 7.549 128.069 120.570 -0.083 0.000 2.919 173 I HA -0.107 4.063 4.170 0.000 0.000 0.303 173 I C -1.669 174.425 176.117 -0.040 0.000 1.221 173 I CA -0.841 60.421 61.300 -0.064 0.000 1.444 173 I CB -0.005 37.975 38.000 -0.034 0.000 1.331 173 I HN 0.402 nan 8.210 nan 0.000 0.572 174 P HA 0.066 nan 4.420 nan 0.000 0.274 174 P C 0.908 178.247 177.300 0.065 0.000 1.231 174 P CA -0.356 62.773 63.100 0.047 0.000 0.790 174 P CB 1.168 32.950 31.700 0.137 0.000 0.951 175 V N 1.872 121.852 119.914 0.111 0.000 2.282 175 V HA -0.285 3.835 4.120 0.000 0.000 0.249 175 V C 2.524 178.689 176.094 0.117 0.000 1.057 175 V CA 2.437 64.793 62.300 0.093 0.000 1.032 175 V CB -2.169 29.700 31.823 0.078 0.000 0.645 175 V HN 0.719 nan 8.190 nan 0.000 0.447 176 H N -0.183 118.891 119.070 0.007 0.000 2.518 176 H HA -0.020 4.536 4.556 0.000 0.000 0.289 176 H C 1.757 177.102 175.328 0.029 0.000 1.051 176 H CA 1.516 57.573 56.048 0.015 0.000 1.280 176 H CB -0.461 29.309 29.762 0.013 0.000 1.380 176 H HN 0.426 nan 8.280 nan 0.000 0.566 177 M N 0.322 119.696 119.600 -0.376 0.000 2.465 177 M HA 0.164 4.644 4.480 0.000 0.000 0.249 177 M C 1.832 178.089 176.300 -0.071 0.000 1.130 177 M CA 0.073 55.218 55.300 -0.257 0.000 1.067 177 M CB 0.274 32.697 32.600 -0.295 0.000 1.394 177 M HN 0.139 nan 8.290 nan 0.000 0.483 178 R N 0.674 121.149 120.500 -0.041 0.000 2.249 178 R HA -0.099 4.241 4.340 0.000 0.000 0.230 178 R C 2.375 178.681 176.300 0.010 0.000 1.121 178 R CA 1.701 57.800 56.100 -0.003 0.000 0.997 178 R CB -0.443 29.860 30.300 0.005 0.000 0.867 178 R HN 0.428 nan 8.270 nan 0.000 0.465 179 S N 0.748 116.454 115.700 0.009 0.000 2.406 179 S HA -0.100 4.370 4.470 0.000 0.000 0.228 179 S C 1.141 175.753 174.600 0.020 0.000 1.020 179 S CA 1.029 59.239 58.200 0.016 0.000 0.965 179 S CB 0.048 63.259 63.200 0.019 0.000 0.798 179 S HN 0.267 nan 8.310 nan 0.000 0.488 180 D N 2.218 122.635 120.400 0.028 0.000 2.328 180 D HA 0.339 4.979 4.640 0.000 0.000 0.221 180 D C 0.447 176.780 176.300 0.056 0.000 1.072 180 D CA 0.295 54.320 54.000 0.040 0.000 0.850 180 D CB 0.178 41.016 40.800 0.063 0.000 0.922 180 D HN 0.546 nan 8.370 nan 0.000 0.516 181 A N 0.895 123.746 122.820 0.050 0.000 2.409 181 A HA 0.303 4.623 4.320 0.000 0.000 0.262 181 A C 0.569 178.185 177.584 0.055 0.000 1.113 181 A CA -0.173 51.900 52.037 0.061 0.000 0.790 181 A CB 0.940 19.967 19.000 0.045 0.000 1.046 181 A HN 0.040 nan 8.150 nan 0.000 0.496 182 S N 0.891 116.635 115.700 0.073 0.000 2.669 182 S HA 0.437 4.907 4.470 0.000 0.000 0.270 182 S C 0.121 174.763 174.600 0.069 0.000 1.225 182 S CA -0.644 57.600 58.200 0.073 0.000 0.991 182 S CB 0.339 63.606 63.200 0.112 0.000 0.987 182 S HN 0.651 nan 8.310 nan 0.000 0.552 183 K N 1.539 121.971 120.400 0.052 0.000 2.123 183 K HA 0.447 4.767 4.320 0.000 0.000 0.259 183 K C -1.018 175.587 176.600 0.009 0.000 0.960 183 K CA -0.696 55.605 56.287 0.022 0.000 0.872 183 K CB 0.954 33.435 32.500 -0.032 0.000 1.079 183 K HN 0.647 nan 8.250 nan 0.000 0.440 184 Y N -1.843 118.295 120.300 -0.271 0.000 2.659 184 Y HA 0.778 5.328 4.550 0.000 0.000 0.333 184 Y C -0.521 175.168 175.900 -0.351 0.000 1.064 184 Y CA -1.081 56.730 58.100 -0.482 0.000 1.141 184 Y CB 2.000 39.727 38.460 -1.222 0.000 1.316 184 Y HN 0.649 nan 8.280 nan 0.000 0.509 185 T N -0.131 114.161 114.554 -0.436 0.000 2.886 185 T HA 0.217 4.567 4.350 0.000 0.000 0.330 185 T C -0.387 174.388 174.700 0.125 0.000 1.488 185 T CA -0.309 61.650 62.100 -0.236 0.000 1.054 185 T CB 0.496 69.292 68.868 -0.120 0.000 1.348 185 T HN 1.045 nan 8.240 nan 0.000 0.489 186 H N 1.624 120.686 119.070 -0.012 0.000 2.547 186 H HA 0.351 4.907 4.556 0.000 0.000 0.272 186 H C 0.283 175.657 175.328 0.077 0.000 0.971 186 H CA 0.030 56.150 56.048 0.120 0.000 1.245 186 H CB -0.041 29.790 29.762 0.116 0.000 1.440 186 H HN 0.603 nan 8.280 nan 0.000 0.540 187 E N 2.818 122.677 120.200 -0.568 0.000 2.168 187 E HA 0.012 4.362 4.350 0.000 0.000 0.254 187 E C -0.233 176.308 176.600 -0.098 0.000 1.228 187 E CA 0.118 56.278 56.400 -0.399 0.000 0.956 187 E CB 0.100 29.620 29.700 -0.301 0.000 1.031 187 E HN 0.587 nan 8.360 nan 0.000 0.441 188 K N 3.183 123.563 120.400 -0.033 0.000 2.646 188 K HA 0.362 4.682 4.320 0.000 0.000 0.210 188 K C -2.704 174.033 176.600 0.228 0.000 1.020 188 K CA -1.691 54.606 56.287 0.017 0.000 1.040 188 K CB 1.138 33.469 32.500 -0.281 0.000 1.253 188 K HN 0.077 nan 8.250 nan 0.000 0.532 189 P HA 0.068 nan 4.420 nan 0.000 0.274 189 P C -0.469 177.028 177.300 0.329 0.000 1.237 189 P CA -0.237 63.000 63.100 0.228 0.000 0.793 189 P CB 0.902 32.683 31.700 0.135 0.000 0.977 190 E N 0.002 120.287 120.200 0.141 0.000 2.437 190 E HA 0.340 4.690 4.350 0.000 0.000 0.263 190 E C 0.716 177.358 176.600 0.070 0.000 1.030 190 E CA 0.855 57.270 56.400 0.024 0.000 0.934 190 E CB 0.151 29.790 29.700 -0.102 0.000 0.943 190 E HN 0.782 nan 8.360 nan 0.000 0.444 191 G N 1.920 110.736 108.800 0.027 0.000 2.334 191 G HA2 -0.026 3.934 3.960 0.000 0.000 0.249 191 G HA3 -0.026 3.934 3.960 0.000 0.000 0.249 191 G C -1.650 173.126 174.900 -0.208 0.000 1.327 191 G CA -0.913 44.168 45.100 -0.032 0.000 0.979 191 G HN 0.550 nan 8.290 nan 0.000 0.471 192 H N -0.728 118.199 119.070 -0.238 0.000 2.524 192 H HA 0.764 5.320 4.556 0.000 0.000 0.353 192 H C -0.965 174.066 175.328 -0.495 0.000 1.136 192 H CA -0.146 55.785 56.048 -0.195 0.000 1.193 192 H CB 1.515 31.244 29.762 -0.056 0.000 1.558 192 H HN 0.493 nan 8.280 nan 0.000 0.515 193 Y N 0.384 120.813 120.300 0.216 0.000 2.621 193 Y HA 0.371 4.921 4.550 0.000 0.000 0.334 193 Y C 0.198 176.272 175.900 0.291 0.000 1.074 193 Y CA -1.001 57.244 58.100 0.241 0.000 1.149 193 Y CB 1.404 40.006 38.460 0.236 0.000 1.302 193 Y HN 0.597 nan 8.280 nan 0.000 0.501 194 N N 1.132 120.142 118.700 0.518 0.000 2.370 194 N HA 0.286 5.026 4.740 0.000 0.000 0.303 194 N C -1.287 174.524 175.510 0.501 0.000 1.103 194 N CA -0.456 52.902 53.050 0.512 0.000 0.848 194 N CB 2.460 41.288 38.487 0.568 0.000 1.235 194 N HN 0.780 nan 8.380 nan 0.000 0.496 195 W N 1.798 123.182 121.300 0.140 0.000 2.961 195 W HA 0.292 4.952 4.660 0.000 0.000 0.368 195 W C 0.421 176.936 176.519 -0.007 0.000 1.213 195 W CA -0.364 56.953 57.345 -0.048 0.000 1.173 195 W CB -0.057 29.385 29.460 -0.031 0.000 1.487 195 W HN 0.592 nan 8.180 nan 0.000 0.585 196 H N 0.463 119.166 119.070 -0.611 0.000 2.352 196 H HA -0.131 4.425 4.556 0.000 0.000 0.299 196 H C 0.077 174.784 175.328 -1.035 0.000 1.097 196 H CA 2.401 57.927 56.048 -0.869 0.000 1.311 196 H CB 0.058 29.123 29.762 -1.161 0.000 1.377 196 H HN 0.388 nan 8.280 nan 0.000 0.504 197 H N -0.083 118.282 119.070 -1.176 0.000 2.595 197 H HA 0.286 4.842 4.556 0.000 0.000 0.264 197 H C 1.058 176.354 175.328 -0.053 0.000 1.503 197 H CA 0.204 55.898 56.048 -0.590 0.000 1.142 197 H CB 0.120 29.604 29.762 -0.464 0.000 1.554 197 H HN 0.676 nan 8.280 nan 0.000 0.501 198 G N 0.664 109.489 108.800 0.043 0.000 2.509 198 G HA2 -0.229 3.731 3.960 0.000 0.000 0.259 198 G HA3 -0.229 3.731 3.960 0.000 0.000 0.259 198 G C 0.248 175.402 174.900 0.424 0.000 1.169 198 G CA -0.392 44.841 45.100 0.221 0.000 0.953 198 G HN 0.746 nan 8.290 nan 0.000 0.563 199 A N -1.072 121.965 122.820 0.362 0.000 2.287 199 A HA 0.750 5.070 4.320 0.000 0.000 0.273 199 A C -0.001 177.793 177.584 0.350 0.000 1.091 199 A CA 0.515 52.772 52.037 0.367 0.000 0.817 199 A CB 1.307 20.504 19.000 0.330 0.000 1.069 199 A HN 1.920 nan 8.150 nan 0.000 0.492 200 V N 1.889 121.985 119.914 0.302 0.000 2.532 200 V HA 0.224 4.344 4.120 0.000 0.000 0.294 200 V C -0.390 175.772 176.094 0.113 0.000 1.036 200 V CA -0.694 61.715 62.300 0.183 0.000 0.876 200 V CB 1.385 33.300 31.823 0.153 0.000 1.012 200 V HN 0.945 nan 8.190 nan 0.000 0.432 201 Q N 2.817 122.607 119.800 -0.017 0.000 2.314 201 Q HA 0.295 4.635 4.340 0.000 0.000 0.258 201 Q C -1.644 174.281 176.000 -0.125 0.000 0.954 201 Q CA -0.151 55.464 55.803 -0.314 0.000 0.890 201 Q CB 1.525 30.184 28.738 -0.132 0.000 1.210 201 Q HN 0.729 nan 8.270 nan 0.000 0.410 202 Y N 2.194 122.295 120.300 -0.330 0.000 2.349 202 Y HA 0.344 4.895 4.550 0.000 0.000 0.324 202 Y C -1.352 174.384 175.900 -0.274 0.000 1.005 202 Y CA -0.634 57.233 58.100 -0.387 0.000 1.240 202 Y CB 0.829 39.021 38.460 -0.447 0.000 1.117 202 Y HN 0.529 nan 8.280 nan 0.000 0.463 203 S N 2.485 117.721 115.700 -0.773 0.000 2.543 203 S HA 0.600 5.070 4.470 0.000 0.000 0.273 203 S C 0.067 174.369 174.600 -0.497 0.000 1.152 203 S CA -0.584 57.245 58.200 -0.618 0.000 0.910 203 S CB 1.137 64.152 63.200 -0.308 0.000 1.105 203 S HN 1.751 nan 8.310 nan 0.000 0.465 204 G N 0.789 109.335 108.800 -0.423 0.000 2.182 204 G HA2 0.253 4.213 3.960 0.000 0.000 0.248 204 G HA3 0.253 4.213 3.960 0.000 0.000 0.248 204 G C 1.273 176.037 174.900 -0.226 0.000 1.042 204 G CA 0.542 45.493 45.100 -0.249 0.000 0.775 204 G HN 2.553 nan 8.290 nan 0.000 0.501 205 G N -1.386 107.205 108.800 -0.348 0.000 2.203 205 G HA2 -0.293 3.667 3.960 0.000 0.000 0.263 205 G HA3 -0.293 3.667 3.960 0.000 0.000 0.263 205 G C 0.313 175.259 174.900 0.076 0.000 1.012 205 G CA 1.415 46.470 45.100 -0.075 0.000 0.749 205 G HN 1.100 nan 8.290 nan 0.000 0.512 206 R N -1.209 119.221 120.500 -0.116 0.000 2.621 206 R HA 0.660 5.000 4.340 0.000 0.000 0.292 206 R C -0.724 175.610 176.300 0.057 0.000 0.969 206 R CA -0.776 55.352 56.100 0.048 0.000 0.887 206 R CB 0.838 31.116 30.300 -0.038 0.000 1.180 206 R HN 0.028 nan 8.270 nan 0.000 0.450 207 F N 0.699 120.736 119.950 0.145 0.000 2.425 207 F HA 0.498 5.025 4.527 0.000 0.000 0.331 207 F C 0.421 176.215 175.800 -0.009 0.000 1.085 207 F CA -0.113 57.948 58.000 0.102 0.000 1.028 207 F CB 2.262 41.242 39.000 -0.032 0.000 1.177 207 F HN 0.396 nan 8.300 nan 0.000 0.487 208 T N 1.106 115.743 114.554 0.138 0.000 2.932 208 T HA 0.788 5.138 4.350 0.000 0.000 0.318 208 T C -0.903 173.823 174.700 0.044 0.000 1.265 208 T CA -0.806 61.330 62.100 0.059 0.000 1.036 208 T CB 1.763 70.653 68.868 0.036 0.000 1.209 208 T HN 0.596 nan 8.240 nan 0.000 0.484 209 I N -1.743 118.849 120.570 0.037 0.000 2.969 209 I HA 0.757 4.927 4.170 0.000 0.000 0.307 209 I C -3.014 173.166 176.117 0.104 0.000 1.149 209 I CA -3.243 58.103 61.300 0.077 0.000 1.008 209 I CB 2.536 40.565 38.000 0.048 0.000 1.232 209 I HN 0.309 nan 8.210 nan 0.000 0.435 210 P HA 0.038 nan 4.420 nan 0.000 0.271 210 P C -0.159 177.204 177.300 0.105 0.000 1.233 210 P CA 0.205 63.371 63.100 0.110 0.000 0.764 210 P CB 0.443 32.214 31.700 0.118 0.000 0.825 211 T N 3.636 118.239 114.554 0.081 0.000 2.709 211 T HA 0.191 4.541 4.350 0.000 0.000 0.269 211 T C 1.485 176.225 174.700 0.066 0.000 1.008 211 T CA 2.037 64.180 62.100 0.073 0.000 1.194 211 T CB -0.604 68.298 68.868 0.056 0.000 0.986 211 T HN 0.808 nan 8.240 nan 0.000 0.508 212 G N 2.206 111.044 108.800 0.063 0.000 2.255 212 G HA2 -0.131 3.829 3.960 0.000 0.000 0.196 212 G HA3 -0.131 3.829 3.960 0.000 0.000 0.196 212 G C 1.035 175.950 174.900 0.025 0.000 0.998 212 G CA 0.164 45.285 45.100 0.034 0.000 0.656 212 G HN 0.946 nan 8.290 nan 0.000 0.490 213 A N 0.324 123.197 122.820 0.087 0.000 1.930 213 A HA 0.581 4.901 4.320 0.000 0.000 0.215 213 A C 1.685 179.234 177.584 -0.059 0.000 1.176 213 A CA 2.042 54.138 52.037 0.099 0.000 0.632 213 A CB -0.247 18.948 19.000 0.326 0.000 0.819 213 A HN 1.762 nan 8.150 nan 0.000 0.445 214 G N 0.727 109.603 108.800 0.127 0.000 2.384 214 G HA2 0.505 4.465 3.960 0.000 0.000 0.316 214 G HA3 0.505 4.465 3.960 0.000 0.000 0.316 214 G C -0.285 174.517 174.900 -0.163 0.000 1.160 214 G CA -0.505 44.666 45.100 0.118 0.000 0.936 214 G HN 0.606 nan 8.290 nan 0.000 0.455 215 K N 2.392 122.611 120.400 -0.301 0.000 2.245 215 K HA 0.733 5.053 4.320 0.000 0.000 0.234 215 K C -2.895 173.398 176.600 -0.510 0.000 1.021 215 K CA -2.089 53.979 56.287 -0.364 0.000 0.898 215 K CB 1.721 34.108 32.500 -0.188 0.000 1.163 215 K HN 0.117 nan 8.250 nan 0.000 0.459 216 P HA 0.052 nan 4.420 nan 0.000 0.269 216 P C 0.221 177.527 177.300 0.011 0.000 1.215 216 P CA 0.818 63.859 63.100 -0.099 0.000 0.780 216 P CB 0.573 32.299 31.700 0.042 0.000 0.898 217 G N 1.297 110.174 108.800 0.128 0.000 2.163 217 G HA2 -0.164 3.796 3.960 0.000 0.000 0.213 217 G HA3 -0.164 3.796 3.960 0.000 0.000 0.213 217 G C 0.377 175.426 174.900 0.249 0.000 0.991 217 G CA -0.223 44.963 45.100 0.143 0.000 0.653 217 G HN 0.519 nan 8.290 nan 0.000 0.518 218 D N 0.876 121.431 120.400 0.258 0.000 2.424 218 D HA 0.284 4.924 4.640 0.000 0.000 0.220 218 D C 0.946 177.462 176.300 0.360 0.000 1.150 218 D CA 0.239 54.422 54.000 0.305 0.000 0.831 218 D CB 0.557 41.541 40.800 0.307 0.000 0.981 218 D HN 0.290 nan 8.370 nan 0.000 0.500 219 S N -0.968 114.934 115.700 0.337 0.000 2.593 219 S HA 0.396 4.867 4.470 0.000 0.000 0.269 219 S C 1.488 176.234 174.600 0.244 0.000 1.334 219 S CA 0.437 58.798 58.200 0.269 0.000 1.015 219 S CB 1.407 64.725 63.200 0.196 0.000 0.912 219 S HN 0.437 nan 8.310 nan 0.000 0.541 220 G N 1.692 110.591 108.800 0.165 0.000 2.184 220 G HA2 -0.250 3.710 3.960 0.000 0.000 0.264 220 G HA3 -0.250 3.710 3.960 0.000 0.000 0.264 220 G C 0.010 174.986 174.900 0.127 0.000 0.975 220 G CA 0.028 45.217 45.100 0.148 0.000 0.642 220 G HN 0.653 nan 8.290 nan 0.000 0.536 221 R N 1.230 121.791 120.500 0.101 0.000 2.441 221 R HA 0.442 4.782 4.340 0.000 0.000 0.284 221 R C -2.343 173.968 176.300 0.019 0.000 1.070 221 R CA -1.204 54.896 56.100 0.000 0.000 1.047 221 R CB 1.043 31.363 30.300 0.034 0.000 1.016 221 R HN 0.245 nan 8.270 nan 0.000 0.477 222 P HA 0.317 nan 4.420 nan 0.000 0.287 222 P C -0.617 176.494 177.300 -0.316 0.000 1.270 222 P CA -0.479 62.534 63.100 -0.145 0.000 0.844 222 P CB 1.196 32.833 31.700 -0.105 0.000 1.068 223 I N 3.210 123.633 120.570 -0.245 0.000 2.354 223 I HA 0.313 4.483 4.170 0.000 0.000 0.286 223 I C -0.043 176.051 176.117 -0.038 0.000 1.007 223 I CA -0.750 60.438 61.300 -0.187 0.000 1.167 223 I CB 0.337 38.188 38.000 -0.248 0.000 1.320 223 I HN 0.212 nan 8.210 nan 0.000 0.458 224 F N 3.231 123.308 119.950 0.212 0.000 2.594 224 F HA 0.714 5.241 4.527 0.000 0.000 0.335 224 F C -0.067 175.928 175.800 0.325 0.000 1.058 224 F CA -2.170 55.956 58.000 0.210 0.000 0.981 224 F CB -0.105 38.986 39.000 0.153 0.000 1.289 224 F HN 0.383 nan 8.300 nan 0.000 0.490 225 D N -0.753 119.969 120.400 0.537 0.000 2.478 225 D HA 0.199 4.839 4.640 0.000 0.000 0.269 225 D C 0.043 176.454 176.300 0.185 0.000 1.232 225 D CA -0.425 53.830 54.000 0.424 0.000 1.059 225 D CB 0.202 41.217 40.800 0.359 0.000 1.104 225 D HN 0.456 nan 8.370 nan 0.000 0.566 226 N N -1.399 117.355 118.700 0.090 0.000 2.550 226 N HA -0.025 4.715 4.740 0.000 0.000 0.186 226 N C 0.548 176.041 175.510 -0.027 0.000 1.110 226 N CA 0.548 53.606 53.050 0.013 0.000 0.912 226 N CB 0.031 38.518 38.487 -0.001 0.000 0.968 226 N HN 0.346 nan 8.380 nan 0.000 0.448 227 K N -1.036 119.358 120.400 -0.010 0.000 2.372 227 K HA 0.229 4.549 4.320 0.000 0.000 0.200 227 K C 0.843 177.408 176.600 -0.059 0.000 1.022 227 K CA 0.292 56.560 56.287 -0.031 0.000 1.125 227 K CB 0.634 33.128 32.500 -0.009 0.000 0.855 227 K HN 0.171 nan 8.250 nan 0.000 0.524 228 G N 1.713 110.449 108.800 -0.106 0.000 2.336 228 G HA2 -0.319 3.641 3.960 0.000 0.000 0.233 228 G HA3 -0.319 3.641 3.960 0.000 0.000 0.233 228 G C -0.026 174.871 174.900 -0.005 0.000 1.053 228 G CA -0.229 44.769 45.100 -0.171 0.000 0.625 228 G HN 0.273 nan 8.290 nan 0.000 0.511 229 R N 0.496 121.023 120.500 0.045 0.000 2.566 229 R HA 0.373 4.713 4.340 0.000 0.000 0.273 229 R C 0.430 176.853 176.300 0.205 0.000 0.981 229 R CA 0.360 56.508 56.100 0.080 0.000 1.091 229 R CB 0.520 30.834 30.300 0.023 0.000 0.924 229 R HN 0.219 nan 8.270 nan 0.000 0.411 230 V N 4.593 124.628 119.914 0.201 0.000 2.408 230 V HA 0.009 4.129 4.120 0.000 0.000 0.267 230 V C 1.040 177.306 176.094 0.286 0.000 1.047 230 V CA -0.072 62.401 62.300 0.288 0.000 0.937 230 V CB 1.423 33.425 31.823 0.300 0.000 0.999 230 V HN 0.682 nan 8.190 nan 0.000 0.472 231 V N 4.289 124.349 119.914 0.244 0.000 2.878 231 V HA 0.403 4.523 4.120 0.000 0.000 0.250 231 V C 0.817 177.002 176.094 0.151 0.000 1.075 231 V CA 1.476 63.872 62.300 0.159 0.000 1.096 231 V CB 0.185 31.942 31.823 -0.110 0.000 0.724 231 V HN 0.998 nan 8.190 nan 0.000 0.467 232 A N -0.804 122.038 122.820 0.036 0.000 2.544 232 A HA 0.715 5.035 4.320 0.000 0.000 0.291 232 A C -1.738 175.703 177.584 -0.238 0.000 1.055 232 A CA -0.487 51.390 52.037 -0.266 0.000 0.651 232 A CB 0.962 19.521 19.000 -0.735 0.000 1.296 232 A HN 0.052 nan 8.150 nan 0.000 0.431 233 I N 1.004 121.381 120.570 -0.323 0.000 2.478 233 I HA 0.403 4.573 4.170 0.000 0.000 0.287 233 I C -0.398 175.599 176.117 -0.200 0.000 1.042 233 I CA -1.020 60.166 61.300 -0.191 0.000 1.067 233 I CB 1.984 39.912 38.000 -0.121 0.000 1.233 233 I HN 0.431 nan 8.210 nan 0.000 0.431 234 V N 6.844 126.679 119.914 -0.133 0.000 2.740 234 V HA 0.109 4.229 4.120 0.000 0.000 0.303 234 V C 0.878 176.973 176.094 0.002 0.000 1.054 234 V CA 0.283 62.522 62.300 -0.101 0.000 1.106 234 V CB 1.061 32.878 31.823 -0.011 0.000 0.957 234 V HN 0.680 nan 8.190 nan 0.000 0.486 235 L N 2.571 123.781 121.223 -0.021 0.000 2.694 235 L HA 0.615 4.955 4.340 0.000 0.000 0.228 235 L C 0.979 177.835 176.870 -0.023 0.000 1.048 235 L CA 0.774 55.654 54.840 0.067 0.000 0.887 235 L CB 0.417 42.477 42.059 0.001 0.000 1.265 235 L HN 0.859 nan 8.230 nan 0.000 0.492 236 G N -0.831 107.854 108.800 -0.192 0.000 2.341 236 G HA2 0.521 4.481 3.960 0.000 0.000 0.299 236 G HA3 0.521 4.481 3.960 0.000 0.000 0.299 236 G C -1.731 172.880 174.900 -0.481 0.000 1.274 236 G CA 0.041 44.812 45.100 -0.548 0.000 0.853 236 G HN 0.122 nan 8.290 nan 0.000 0.493 237 G N -1.656 106.801 108.800 -0.572 0.000 2.732 237 G HA2 0.724 4.684 3.960 0.000 0.000 0.296 237 G HA3 0.724 4.684 3.960 0.000 0.000 0.296 237 G C -0.874 173.969 174.900 -0.095 0.000 1.448 237 G CA 0.547 45.527 45.100 -0.200 0.000 0.911 237 G HN 1.753 nan 8.290 nan 0.000 0.528 238 A N 1.327 124.120 122.820 -0.045 0.000 2.294 238 A HA 0.575 4.895 4.320 0.000 0.000 0.316 238 A C 0.280 177.874 177.584 0.016 0.000 1.359 238 A CA -0.641 51.387 52.037 -0.016 0.000 0.956 238 A CB 0.260 19.247 19.000 -0.022 0.000 1.155 238 A HN 0.761 nan 8.150 nan 0.000 0.544 239 N N 2.702 121.422 118.700 0.034 0.000 2.431 239 N HA 0.067 4.807 4.740 0.000 0.000 0.265 239 N C -0.057 175.469 175.510 0.027 0.000 1.184 239 N CA 0.126 53.201 53.050 0.042 0.000 0.943 239 N CB 0.372 38.891 38.487 0.052 0.000 1.080 239 N HN 0.672 nan 8.380 nan 0.000 0.477 240 E N 2.932 123.147 120.200 0.026 0.000 3.896 240 E HA 0.423 4.773 4.350 0.000 0.000 0.217 240 E C 0.686 177.299 176.600 0.020 0.000 1.150 240 E CA -0.761 55.650 56.400 0.018 0.000 1.338 240 E CB -0.105 29.603 29.700 0.013 0.000 1.242 240 E HN 0.716 nan 8.360 nan 0.000 0.435 241 G N 1.619 110.433 108.800 0.023 0.000 2.947 241 G HA2 -0.353 3.607 3.960 0.000 0.000 0.251 241 G HA3 -0.353 3.607 3.960 0.000 0.000 0.251 241 G C 0.914 175.831 174.900 0.029 0.000 1.481 241 G CA 0.092 45.206 45.100 0.023 0.000 1.006 241 G HN 0.290 nan 8.290 nan 0.000 0.561 242 S N 0.967 116.685 115.700 0.030 0.000 2.458 242 S HA 0.275 4.745 4.470 0.000 0.000 0.223 242 S C 1.156 175.783 174.600 0.045 0.000 1.019 242 S CA 0.762 58.984 58.200 0.036 0.000 0.937 242 S CB 0.120 63.340 63.200 0.033 0.000 0.788 242 S HN 0.553 nan 8.310 nan 0.000 0.511 243 R N 1.220 121.745 120.500 0.041 0.000 2.589 243 R HA 0.507 4.847 4.340 0.000 0.000 0.293 243 R C -1.042 175.283 176.300 0.043 0.000 0.963 243 R CA -0.180 55.948 56.100 0.046 0.000 0.905 243 R CB 1.614 31.938 30.300 0.041 0.000 1.144 243 R HN 0.031 nan 8.270 nan 0.000 0.459 244 T N 1.351 115.935 114.554 0.050 0.000 2.794 244 T HA 0.403 4.753 4.350 0.000 0.000 0.280 244 T C -0.478 174.242 174.700 0.033 0.000 0.987 244 T CA -0.555 61.574 62.100 0.048 0.000 0.993 244 T CB 1.607 70.520 68.868 0.074 0.000 0.939 244 T HN 0.631 nan 8.240 nan 0.000 0.449 245 A N 4.426 127.259 122.820 0.022 0.000 2.269 245 A HA 0.598 4.918 4.320 0.000 0.000 0.302 245 A C 0.214 177.799 177.584 0.002 0.000 1.266 245 A CA -0.606 51.444 52.037 0.021 0.000 0.894 245 A CB -0.123 18.887 19.000 0.016 0.000 1.147 245 A HN 0.883 nan 8.150 nan 0.000 0.537 246 L N 2.013 123.235 121.223 -0.001 0.000 2.456 246 L HA 0.160 4.500 4.340 0.000 0.000 0.272 246 L C 1.069 177.895 176.870 -0.074 0.000 1.189 246 L CA -0.071 54.728 54.840 -0.069 0.000 0.846 246 L CB 1.163 43.135 42.059 -0.145 0.000 1.111 246 L HN 0.679 nan 8.230 nan 0.000 0.475 247 S N 3.080 118.704 115.700 -0.127 0.000 2.411 247 S HA 0.524 4.994 4.470 0.000 0.000 0.294 247 S C -0.380 174.122 174.600 -0.164 0.000 1.115 247 S CA -0.758 57.365 58.200 -0.128 0.000 1.071 247 S CB 0.304 63.410 63.200 -0.157 0.000 0.967 247 S HN 0.408 nan 8.310 nan 0.000 0.488 248 V N 2.806 122.617 119.914 -0.172 0.000 3.141 248 V HA 0.812 4.932 4.120 0.000 0.000 0.312 248 V C -0.737 175.213 176.094 -0.240 0.000 1.157 248 V CA -0.846 61.301 62.300 -0.256 0.000 1.041 248 V CB 1.785 33.330 31.823 -0.463 0.000 1.071 248 V HN 0.419 nan 8.190 nan 0.000 0.441 249 V N 2.106 121.827 119.914 -0.322 0.000 2.357 249 V HA 0.728 4.848 4.120 0.000 0.000 0.284 249 V C 0.182 175.918 176.094 -0.597 0.000 1.018 249 V CA 0.370 62.427 62.300 -0.405 0.000 0.841 249 V CB 1.524 33.120 31.823 -0.378 0.000 0.991 249 V HN 1.260 nan 8.190 nan 0.000 0.437 250 T N 2.301 116.513 114.554 -0.569 0.000 2.901 250 T HA 0.579 4.929 4.350 0.000 0.000 0.293 250 T C -0.643 173.747 174.700 -0.518 0.000 1.084 250 T CA -0.729 61.067 62.100 -0.506 0.000 1.008 250 T CB 1.803 70.568 68.868 -0.172 0.000 1.170 250 T HN 0.480 nan 8.240 nan 0.000 0.509 251 W N 0.924 122.237 121.300 0.022 0.000 2.298 251 W HA 0.560 5.220 4.660 0.000 0.000 0.358 251 W C 0.239 176.817 176.519 0.097 0.000 1.241 251 W CA -0.380 57.011 57.345 0.077 0.000 1.385 251 W CB 0.744 30.340 29.460 0.226 0.000 1.225 251 W HN 0.604 nan 8.180 nan 0.000 0.654 252 N N 1.660 120.563 118.700 0.337 0.000 2.946 252 N HA -0.016 4.724 4.740 0.000 0.000 0.213 252 N C -0.919 174.683 175.510 0.153 0.000 1.440 252 N CA -0.187 52.997 53.050 0.224 0.000 0.745 252 N CB 0.095 38.662 38.487 0.133 0.000 1.471 252 N HN 0.256 nan 8.380 nan 0.000 0.569 253 K N 2.059 122.512 120.400 0.087 0.000 3.653 253 K HA -0.234 4.086 4.320 0.000 0.000 0.275 253 K C -0.813 175.771 176.600 -0.027 0.000 0.962 253 K CA 1.141 57.377 56.287 -0.084 0.000 0.773 253 K CB -1.171 31.335 32.500 0.010 0.000 1.463 253 K HN 0.918 nan 8.250 nan 0.000 0.450 254 D N -0.763 119.638 120.400 0.002 0.000 2.737 254 D HA -0.199 4.441 4.640 0.000 0.000 0.243 254 D C -0.682 175.680 176.300 0.103 0.000 1.109 254 D CA 1.566 55.608 54.000 0.070 0.000 0.702 254 D CB -0.247 40.564 40.800 0.019 0.000 1.068 254 D HN 0.373 nan 8.370 nan 0.000 0.432 255 M N -0.901 118.799 119.600 0.167 0.000 2.773 255 M HA 0.516 4.996 4.480 0.000 0.000 0.270 255 M C -1.128 175.235 176.300 0.105 0.000 1.238 255 M CA -0.762 54.600 55.300 0.103 0.000 0.832 255 M CB 2.391 35.030 32.600 0.065 0.000 1.672 255 M HN -0.167 nan 8.290 nan 0.000 0.480 256 V N 1.093 120.923 119.914 -0.139 0.000 2.349 256 V HA 0.638 4.758 4.120 0.000 0.000 0.284 256 V C -0.533 175.174 176.094 -0.645 0.000 1.014 256 V CA -0.559 61.465 62.300 -0.460 0.000 0.826 256 V CB 1.289 32.777 31.823 -0.558 0.000 1.009 256 V HN 0.956 nan 8.190 nan 0.000 0.431 257 T N 4.026 118.321 114.554 -0.432 0.000 2.884 257 T HA 0.647 4.997 4.350 0.000 0.000 0.277 257 T C -0.161 174.397 174.700 -0.237 0.000 0.976 257 T CA -0.754 61.202 62.100 -0.239 0.000 0.956 257 T CB 1.604 70.431 68.868 -0.067 0.000 1.113 257 T HN 0.638 nan 8.240 nan 0.000 0.554 258 R N 0.450 120.941 120.500 -0.017 0.000 2.515 258 R HA 0.539 4.879 4.340 0.000 0.000 0.291 258 R C -2.281 174.021 176.300 0.004 0.000 1.046 258 R CA -0.495 55.601 56.100 -0.007 0.000 0.914 258 R CB 1.279 31.664 30.300 0.141 0.000 1.191 258 R HN 0.483 nan 8.270 nan 0.000 0.435 259 V N 3.581 123.477 119.914 -0.030 0.000 2.417 259 V HA 0.517 4.637 4.120 0.000 0.000 0.291 259 V C -0.338 175.744 176.094 -0.020 0.000 1.024 259 V CA -0.476 61.824 62.300 0.001 0.000 0.861 259 V CB 1.793 33.642 31.823 0.044 0.000 0.985 259 V HN 0.819 nan 8.190 nan 0.000 0.436 260 T N 6.040 120.584 114.554 -0.016 0.000 2.991 260 T HA 0.554 4.904 4.350 0.000 0.000 0.303 260 T C -2.723 171.960 174.700 -0.027 0.000 1.015 260 T CA -0.844 61.234 62.100 -0.037 0.000 1.007 260 T CB 2.121 70.957 68.868 -0.052 0.000 1.034 260 T HN 0.477 nan 8.240 nan 0.000 0.446 261 P HA 0.425 nan 4.420 nan 0.000 0.284 261 P C -0.410 176.872 177.300 -0.031 0.000 1.258 261 P CA -0.832 62.255 63.100 -0.022 0.000 0.824 261 P CB 0.680 32.370 31.700 -0.016 0.000 1.038 262 E N 0.919 121.106 120.200 -0.022 0.000 2.414 262 E HA 0.283 4.633 4.350 0.000 0.000 0.263 262 E C 0.802 177.388 176.600 -0.023 0.000 1.000 262 E CA 0.715 57.101 56.400 -0.023 0.000 0.914 262 E CB -0.445 29.245 29.700 -0.016 0.000 0.948 262 E HN 0.743 nan 8.360 nan 0.000 0.444 263 G N 2.976 111.760 108.800 -0.026 0.000 2.132 263 G HA2 -0.254 3.706 3.960 0.000 0.000 0.234 263 G HA3 -0.254 3.706 3.960 0.000 0.000 0.234 263 G C -0.006 174.874 174.900 -0.033 0.000 0.989 263 G CA 0.179 45.266 45.100 -0.023 0.000 0.676 263 G HN 0.518 nan 8.290 nan 0.000 0.522 264 S N 0.239 115.907 115.700 -0.055 0.000 2.528 264 S HA 0.526 4.996 4.470 0.000 0.000 0.277 264 S C 0.370 174.905 174.600 -0.110 0.000 1.297 264 S CA -0.168 57.978 58.200 -0.091 0.000 1.052 264 S CB 1.731 64.864 63.200 -0.112 0.000 0.917 264 S HN 0.499 nan 8.310 nan 0.000 0.492 265 E N 1.594 121.714 120.200 -0.133 0.000 2.292 265 E HA 0.350 4.700 4.350 0.000 0.000 0.258 265 E C -0.545 175.906 176.600 -0.249 0.000 1.115 265 E CA -0.418 55.914 56.400 -0.115 0.000 0.929 265 E CB 0.708 30.410 29.700 0.004 0.000 1.161 265 E HN 0.562 nan 8.360 nan 0.000 0.453 266 E N 0.872 120.971 120.200 -0.167 0.000 2.165 266 E HA 0.232 4.582 4.350 0.000 0.000 0.266 266 E C -0.844 175.816 176.600 0.100 0.000 0.889 266 E CA -0.716 55.540 56.400 -0.239 0.000 0.756 266 E CB 0.930 30.377 29.700 -0.422 0.000 1.131 266 E HN 0.332 nan 8.360 nan 0.000 0.411 267 W N 0.000 121.390 121.300 0.150 0.000 2.388 267 W HA 0.000 4.660 4.660 0.000 0.000 0.303 267 W CA 0.000 57.458 57.345 0.188 0.000 1.226 267 W CB 0.000 29.556 29.460 0.160 0.000 1.126 267 W HN 0.000 nan 8.180 nan 0.000 0.535