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_C 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 0.000 174.044 174.090 -0.076 0.000 1.270 119 c CA 0.000 56.316 56.329 -0.022 0.000 1.963 119 c CB 0.000 42.568 42.510 0.096 0.000 2.134 120 I N 2.870 123.370 120.570 -0.116 0.000 2.556 120 I HA 0.552 4.722 4.170 0.000 0.000 0.284 120 I C -0.487 175.507 176.117 -0.205 0.000 1.114 120 I CA 0.559 61.838 61.300 -0.036 0.000 1.418 120 I CB -0.144 37.837 38.000 -0.031 0.000 1.394 120 I HN 0.186 nan 8.210 nan 0.000 0.552 121 F N 3.929 123.977 119.950 0.162 0.000 2.557 121 F HA 0.353 4.880 4.527 0.000 0.000 0.316 121 F C 0.140 175.987 175.800 0.079 0.000 1.141 121 F CA -0.957 57.107 58.000 0.107 0.000 0.922 121 F CB 1.629 40.675 39.000 0.077 0.000 1.194 121 F HN 0.546 nan 8.300 nan 0.000 0.443 122 E N 1.972 122.262 120.200 0.150 0.000 2.338 122 E HA 0.412 4.762 4.350 0.000 0.000 0.272 122 E C -1.103 175.425 176.600 -0.120 0.000 1.029 122 E CA -0.582 55.710 56.400 -0.180 0.000 0.872 122 E CB 1.806 31.309 29.700 -0.329 0.000 1.015 122 E HN 0.310 nan 8.360 nan 0.000 0.417 123 V N 4.155 123.947 119.914 -0.203 0.000 2.304 123 V HA 0.120 4.240 4.120 0.000 0.000 0.262 123 V C 0.182 176.204 176.094 -0.121 0.000 1.061 123 V CA -0.431 61.791 62.300 -0.130 0.000 0.872 123 V CB 0.062 31.809 31.823 -0.128 0.000 1.077 123 V HN 0.597 nan 8.190 nan 0.000 0.480 124 K N 2.507 122.863 120.400 -0.074 0.000 2.154 124 K HA 0.424 4.744 4.320 0.000 0.000 0.264 124 K C -0.430 176.198 176.600 0.046 0.000 1.008 124 K CA -0.536 55.733 56.287 -0.031 0.000 0.937 124 K CB 0.617 33.100 32.500 -0.028 0.000 1.002 124 K HN 0.663 nan 8.250 nan 0.000 0.469 125 H N 2.036 121.067 119.070 -0.065 0.000 3.092 125 H HA 0.121 4.677 4.556 0.000 0.000 0.308 125 H C -1.189 174.116 175.328 -0.038 0.000 1.047 125 H CA -0.537 55.480 56.048 -0.052 0.000 1.466 125 H CB 0.061 29.792 29.762 -0.051 0.000 1.597 125 H HN 0.746 nan 8.280 nan 0.000 0.512 126 E N 3.658 123.762 120.200 -0.160 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 -0.141 0.000 1.213 126 E CA 0.904 57.179 56.400 -0.209 0.000 0.712 126 E CB -1.300 28.169 29.700 -0.385 0.000 1.202 126 E HN 1.199 nan 8.360 nan 0.000 0.376 127 G N -0.140 108.615 108.800 -0.076 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 0.273 175.143 174.900 -0.051 0.000 0.978 127 G CA 0.854 45.922 45.100 -0.054 0.000 0.632 127 G HN 0.206 nan 8.290 nan 0.000 0.537 128 K N 0.887 121.249 120.400 -0.062 0.000 2.263 128 K HA 0.593 4.913 4.320 0.000 0.000 0.272 128 K C 0.411 176.995 176.600 -0.026 0.000 1.033 128 K CA -0.491 55.770 56.287 -0.042 0.000 0.884 128 K CB 1.631 34.102 32.500 -0.049 0.000 1.107 128 K HN 0.135 nan 8.250 nan 0.000 0.460 129 V N 4.064 123.951 119.914 -0.046 0.000 2.450 129 V HA 0.009 4.129 4.120 0.000 0.000 0.281 129 V C 1.239 177.286 176.094 -0.078 0.000 1.019 129 V CA 0.467 62.709 62.300 -0.097 0.000 1.062 129 V CB 0.445 32.183 31.823 -0.142 0.000 0.979 129 V HN 1.009 nan 8.190 nan 0.000 0.477 130 T N 0.758 115.262 114.554 -0.085 0.000 3.023 130 T HA 0.550 4.900 4.350 0.000 0.000 0.253 130 T C 0.699 175.372 174.700 -0.044 0.000 1.038 130 T CA 0.399 62.478 62.100 -0.034 0.000 0.962 130 T CB 0.672 69.543 68.868 0.005 0.000 1.018 130 T HN 1.111 nan 8.240 nan 0.000 0.521 131 G N -0.373 108.334 108.800 -0.156 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 -2.281 172.416 174.900 -0.340 0.000 1.261 131 G CA -0.977 44.082 45.100 -0.068 0.000 0.871 131 G HN 0.151 nan 8.290 nan 0.000 0.491 132 Y N -0.892 119.420 120.300 0.021 0.000 2.669 132 Y HA 0.807 5.357 4.550 0.000 0.000 0.335 132 Y C 0.278 176.213 175.900 0.059 0.000 1.116 132 Y CA -0.353 57.771 58.100 0.040 0.000 1.081 132 Y CB 2.493 40.970 38.460 0.029 0.000 1.297 132 Y HN 1.105 nan 8.280 nan 0.000 0.484 133 A N 0.634 123.617 122.820 0.270 0.000 2.442 133 A HA 0.564 4.884 4.320 0.000 0.000 0.284 133 A C -1.453 176.313 177.584 0.303 0.000 1.058 133 A CA -0.635 51.545 52.037 0.239 0.000 0.738 133 A CB 0.389 19.511 19.000 0.203 0.000 1.242 133 A HN 0.823 nan 8.150 nan 0.000 0.421 134 c N 3.532 122.276 118.600 0.240 0.000 2.370 134 c HA 0.740 5.310 4.570 0.000 0.000 0.354 134 c C -0.039 174.191 174.090 0.233 0.000 1.218 134 c CA -0.654 55.809 56.329 0.223 0.000 2.154 134 c CB -0.081 42.533 42.510 0.173 0.000 2.391 134 c HN 0.715 nan 8.230 nan 0.000 0.540 135 L N 6.367 127.727 121.223 0.229 0.000 2.314 135 L HA 0.361 4.701 4.340 0.000 0.000 0.275 135 L C -0.416 176.534 176.870 0.134 0.000 1.068 135 L CA -0.349 54.602 54.840 0.184 0.000 0.894 135 L CB 0.455 42.642 42.059 0.214 0.000 1.275 135 L HN 0.481 nan 8.230 nan 0.000 0.432 136 V N 1.704 121.689 119.914 0.117 0.000 2.288 136 V HA 0.710 4.830 4.120 0.000 0.000 0.266 136 V C 1.025 177.113 176.094 -0.010 0.000 1.048 136 V CA 0.164 62.513 62.300 0.081 0.000 0.842 136 V CB 0.035 31.939 31.823 0.136 0.000 1.064 136 V HN 1.027 nan 8.190 nan 0.000 0.472 137 G N 4.729 113.549 108.800 0.034 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 0.473 175.381 174.900 0.013 0.000 1.491 137 G CA 0.435 45.556 45.100 0.034 0.000 1.029 137 G HN 0.831 nan 8.290 nan 0.000 0.582 138 D N 0.894 121.284 120.400 -0.018 0.000 2.500 138 D HA 0.237 4.877 4.640 0.000 0.000 0.217 138 D C 0.617 176.900 176.300 -0.027 0.000 1.159 138 D CA 0.277 54.268 54.000 -0.014 0.000 0.828 138 D CB 0.750 41.542 40.800 -0.013 0.000 1.039 138 D HN 0.556 nan 8.370 nan 0.000 0.512 139 K N 0.439 120.822 120.400 -0.028 0.000 2.281 139 K HA 0.573 4.893 4.320 0.000 0.000 0.242 139 K C -0.975 175.631 176.600 0.010 0.000 0.971 139 K CA -0.935 55.336 56.287 -0.028 0.000 0.834 139 K CB 3.394 35.878 32.500 -0.027 0.000 1.181 139 K HN -0.208 nan 8.250 nan 0.000 0.435 140 V N 3.638 123.550 119.914 -0.003 0.000 2.347 140 V HA 0.329 4.449 4.120 0.000 0.000 0.280 140 V C -0.158 176.021 176.094 0.141 0.000 1.021 140 V CA -0.567 61.777 62.300 0.073 0.000 0.847 140 V CB 0.980 32.826 31.823 0.038 0.000 0.990 140 V HN 0.663 nan 8.190 nan 0.000 0.444 141 M N 4.636 124.339 119.600 0.172 0.000 2.478 141 M HA 0.627 5.107 4.480 0.000 0.000 0.327 141 M C -0.451 175.962 176.300 0.188 0.000 1.187 141 M CA -0.597 54.807 55.300 0.173 0.000 1.022 141 M CB 1.919 34.596 32.600 0.130 0.000 1.629 141 M HN 0.501 nan 8.290 nan 0.000 0.461 142 K N 2.401 122.890 120.400 0.148 0.000 2.561 142 K HA 0.444 4.764 4.320 0.000 0.000 0.254 142 K C -2.971 173.644 176.600 0.024 0.000 0.942 142 K CA -1.449 54.882 56.287 0.073 0.000 0.818 142 K CB 2.583 35.089 32.500 0.009 0.000 1.306 142 K HN 0.193 nan 8.250 nan 0.000 0.435 143 P HA 0.071 nan 4.420 nan 0.000 0.271 143 P C 0.126 177.380 177.300 -0.077 0.000 1.233 143 P CA 0.068 63.163 63.100 -0.009 0.000 0.764 143 P CB 1.198 32.883 31.700 -0.026 0.000 0.825 144 A N 4.847 127.670 122.820 0.004 0.000 1.903 144 A HA -0.270 4.050 4.320 0.000 0.000 0.219 144 A C 1.957 179.512 177.584 -0.048 0.000 1.191 144 A CA 1.980 54.006 52.037 -0.019 0.000 0.638 144 A CB -1.801 17.216 19.000 0.028 0.000 0.823 144 A HN 0.766 nan 8.150 nan 0.000 0.451 145 H N -0.627 118.425 119.070 -0.029 0.000 2.492 145 H HA -0.009 4.547 4.556 0.000 0.000 0.296 145 H C 0.318 175.625 175.328 -0.035 0.000 1.095 145 H CA 1.236 57.266 56.048 -0.030 0.000 1.281 145 H CB -1.385 28.365 29.762 -0.020 0.000 1.374 145 H HN 0.212 nan 8.280 nan 0.000 0.545 146 V N 2.639 122.263 119.914 -0.483 0.000 2.479 146 V HA 0.015 4.135 4.120 0.000 0.000 0.281 146 V C 0.576 176.536 176.094 -0.223 0.000 1.031 146 V CA -0.232 61.861 62.300 -0.346 0.000 1.038 146 V CB 0.669 32.292 31.823 -0.333 0.000 0.981 146 V HN 0.156 nan 8.190 nan 0.000 0.478 147 K N 3.369 123.650 120.400 -0.198 0.000 2.295 147 K HA 0.583 4.903 4.320 0.000 0.000 0.270 147 K C 0.543 176.976 176.600 -0.279 0.000 1.011 147 K CA 1.382 57.490 56.287 -0.298 0.000 0.953 147 K CB 0.673 32.948 32.500 -0.376 0.000 0.956 147 K HN 1.157 nan 8.250 nan 0.000 0.477 148 G N -0.459 108.141 108.800 -0.333 0.000 2.525 148 G HA2 -0.002 3.958 3.960 0.000 0.000 0.685 148 G HA3 -0.002 3.958 3.960 0.000 0.000 0.685 148 G C -1.131 173.690 174.900 -0.133 0.000 1.290 148 G CA -0.611 44.401 45.100 -0.147 0.000 0.915 148 G HN 0.890 nan 8.290 nan 0.000 0.548 149 V N -1.974 117.893 119.914 -0.079 0.000 2.960 149 V HA 0.824 4.944 4.120 0.000 0.000 0.315 149 V C 0.911 176.956 176.094 -0.082 0.000 1.087 149 V CA -1.394 60.846 62.300 -0.099 0.000 0.982 149 V CB 1.758 33.544 31.823 -0.062 0.000 1.039 149 V HN 0.973 nan 8.190 nan 0.000 0.437 150 I N 1.617 122.132 120.570 -0.091 0.000 2.598 150 I HA 0.086 4.256 4.170 0.000 0.000 0.284 150 I C 0.668 176.768 176.117 -0.029 0.000 1.140 150 I CA 0.340 61.609 61.300 -0.052 0.000 1.420 150 I CB 0.318 38.288 38.000 -0.049 0.000 1.387 150 I HN 0.790 nan 8.210 nan 0.000 0.553 151 D N 6.301 126.702 120.400 0.002 0.000 2.841 151 D HA -0.022 4.618 4.640 0.000 0.000 0.244 151 D C -0.055 176.264 176.300 0.033 0.000 1.228 151 D CA 0.371 54.383 54.000 0.020 0.000 0.872 151 D CB -0.181 40.637 40.800 0.030 0.000 1.082 151 D HN 0.452 nan 8.370 nan 0.000 0.457 152 N N -0.342 118.340 118.700 -0.030 0.000 2.480 152 N HA 0.225 4.965 4.740 0.000 0.000 0.289 152 N C 0.781 176.253 175.510 -0.065 0.000 1.073 152 N CA -0.423 52.583 53.050 -0.074 0.000 0.885 152 N CB 1.519 39.816 38.487 -0.317 0.000 1.421 152 N HN 0.005 nan 8.380 nan 0.000 0.503 153 A N 4.073 126.882 122.820 -0.019 0.000 1.870 153 A HA -0.274 4.046 4.320 0.000 0.000 0.219 153 A C 1.369 178.951 177.584 -0.003 0.000 1.224 153 A CA 2.359 54.395 52.037 -0.002 0.000 0.650 153 A CB -0.783 18.225 19.000 0.014 0.000 0.836 153 A HN 0.831 nan 8.150 nan 0.000 0.454 154 D N -0.425 119.977 120.400 0.003 0.000 2.116 154 D HA -0.153 4.488 4.640 0.000 0.000 0.193 154 D C 1.654 177.949 176.300 -0.009 0.000 0.998 154 D CA 1.222 55.237 54.000 0.025 0.000 0.836 154 D CB -0.355 40.501 40.800 0.093 0.000 0.951 154 D HN 0.264 nan 8.370 nan 0.000 0.449 155 L N 0.449 121.626 121.223 -0.077 0.000 2.141 155 L HA -0.001 4.339 4.340 0.000 0.000 0.209 155 L C 2.305 179.240 176.870 0.109 0.000 1.094 155 L CA 1.153 55.963 54.840 -0.049 0.000 0.763 155 L CB -1.195 40.749 42.059 -0.192 0.000 0.908 155 L HN 0.024 nan 8.230 nan 0.000 0.437 156 A N -0.940 121.915 122.820 0.059 0.000 1.930 156 A HA -0.154 4.166 4.320 0.000 0.000 0.217 156 A C 2.071 179.724 177.584 0.115 0.000 1.175 156 A CA 1.156 53.242 52.037 0.082 0.000 0.627 156 A CB -0.311 18.700 19.000 0.018 0.000 0.815 156 A HN 0.268 nan 8.150 nan 0.000 0.443 157 K N -0.011 120.432 120.400 0.071 0.000 2.504 157 K HA 0.128 4.448 4.320 0.000 0.000 0.195 157 K C 0.474 177.110 176.600 0.060 0.000 1.036 157 K CA 0.096 56.417 56.287 0.057 0.000 0.984 157 K CB -0.559 31.959 32.500 0.030 0.000 0.788 157 K HN 0.488 nan 8.250 nan 0.000 0.488 158 L N 0.487 121.753 121.223 0.071 0.000 2.475 158 L HA 0.151 4.491 4.340 0.000 0.000 0.253 158 L C 0.521 177.387 176.870 -0.008 0.000 1.198 158 L CA -0.663 54.157 54.840 -0.033 0.000 0.814 158 L CB 0.257 42.186 42.059 -0.217 0.000 1.134 158 L HN -0.068 nan 8.230 nan 0.000 0.478 159 A N 1.314 124.073 122.820 -0.103 0.000 2.391 159 A HA 0.479 4.799 4.320 0.000 0.000 0.316 159 A C -0.801 176.717 177.584 -0.109 0.000 1.381 159 A CA -0.264 51.748 52.037 -0.041 0.000 0.998 159 A CB -0.633 18.343 19.000 -0.040 0.000 1.147 159 A HN 0.401 nan 8.150 nan 0.000 0.545 160 F N 1.933 121.878 119.950 -0.008 0.000 2.411 160 F HA 0.351 4.878 4.527 0.000 0.000 0.350 160 F C 0.835 176.634 175.800 -0.002 0.000 1.114 160 F CA 0.207 58.204 58.000 -0.006 0.000 1.135 160 F CB 1.462 40.456 39.000 -0.011 0.000 1.120 160 F HN 0.488 nan 8.300 nan 0.000 0.495 161 K N 4.532 125.026 120.400 0.156 0.000 2.185 161 K HA 0.311 4.631 4.320 0.000 0.000 0.269 161 K C -0.802 175.873 176.600 0.124 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 2.405 122.859 120.400 0.090 0.000 2.274 162 K HA 0.185 4.505 4.320 0.000 0.000 0.262 162 K C -1.387 175.245 176.600 0.054 0.000 0.961 162 K CA -0.419 55.913 56.287 0.075 0.000 0.833 162 K CB 1.793 34.322 32.500 0.048 0.000 1.102 162 K HN 0.495 nan 8.250 nan 0.000 0.436 163 S N 1.797 117.537 115.700 0.066 0.000 2.456 163 S HA 0.159 4.629 4.470 0.000 0.000 0.316 163 S C 0.734 175.342 174.600 0.012 0.000 1.089 163 S CA -0.675 57.548 58.200 0.039 0.000 1.101 163 S CB 1.085 64.344 63.200 0.097 0.000 0.995 163 S HN 0.684 nan 8.310 nan 0.000 0.468 164 S N 4.590 120.271 115.700 -0.032 0.000 2.496 164 S HA 0.029 4.499 4.470 0.000 0.000 0.224 164 S C 1.644 176.193 174.600 -0.084 0.000 0.996 164 S CA 0.161 58.338 58.200 -0.038 0.000 0.927 164 S CB -0.181 62.995 63.200 -0.040 0.000 0.774 164 S HN 0.771 nan 8.310 nan 0.000 0.524 165 K N 0.694 120.989 120.400 -0.175 0.000 2.025 165 K HA -0.066 4.254 4.320 0.000 0.000 0.207 165 K C 0.928 177.348 176.600 -0.300 0.000 1.049 165 K CA 1.318 57.407 56.287 -0.329 0.000 0.933 165 K CB -0.223 31.912 32.500 -0.609 0.000 0.714 165 K HN 0.416 nan 8.250 nan 0.000 0.438 166 Y N 0.820 121.095 120.300 -0.042 0.000 2.457 166 Y HA 0.112 4.662 4.550 0.000 0.000 0.263 166 Y C 0.013 175.881 175.900 -0.053 0.000 1.164 166 Y CA -0.060 58.004 58.100 -0.061 0.000 1.274 166 Y CB 0.044 38.461 38.460 -0.071 0.000 1.097 166 Y HN 0.251 nan 8.280 nan 0.000 0.523 167 D N 0.140 120.593 120.400 0.087 0.000 2.708 167 D HA -0.199 4.441 4.640 0.000 0.000 0.236 167 D C -0.886 175.475 176.300 0.100 0.000 1.146 167 D CA 0.484 54.533 54.000 0.082 0.000 0.662 167 D CB -1.119 39.718 40.800 0.062 0.000 1.059 167 D HN 0.190 nan 8.370 nan 0.000 0.428 168 L N 0.421 121.705 121.223 0.102 0.000 2.256 168 L HA 0.725 5.065 4.340 0.000 0.000 0.261 168 L C -0.169 176.755 176.870 0.089 0.000 1.022 168 L CA -0.474 54.418 54.840 0.086 0.000 0.828 168 L CB 1.879 43.987 42.059 0.083 0.000 1.374 168 L HN 0.130 nan 8.230 nan 0.000 0.436 169 E N 0.515 120.780 120.200 0.108 0.000 2.850 169 E HA 0.262 4.612 4.350 0.000 0.000 0.368 169 E C -1.447 175.345 176.600 0.319 0.000 1.116 169 E CA -0.374 56.123 56.400 0.162 0.000 0.787 169 E CB 0.437 30.173 29.700 0.060 0.000 1.561 169 E HN 0.736 nan 8.360 nan 0.000 0.381 170 C N 0.654 120.088 119.300 0.225 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 -0.027 0.000 1.251 170 C CA -0.561 58.552 59.018 0.158 0.000 2.441 170 C CB 0.625 28.405 27.740 0.067 0.000 2.393 170 C HN 0.646 nan 8.230 nan 0.000 0.606 171 A N 0.769 123.436 122.820 -0.255 0.000 2.465 171 A HA 0.500 4.820 4.320 0.000 0.000 0.292 171 A C -0.690 176.720 177.584 -0.290 0.000 1.041 171 A CA -0.217 51.515 52.037 -0.509 0.000 0.718 171 A CB 0.869 19.048 19.000 -1.367 0.000 1.266 171 A HN 0.856 nan 8.150 nan 0.000 0.403 172 Q N 2.610 122.293 119.800 -0.195 0.000 2.244 172 Q HA 0.120 4.460 4.340 0.000 0.000 0.278 172 Q C 0.041 175.973 176.000 -0.112 0.000 1.093 172 Q CA 0.358 56.090 55.803 -0.119 0.000 0.916 172 Q CB 0.062 28.752 28.738 -0.080 0.000 1.159 172 Q HN 0.675 nan 8.270 nan 0.000 0.384 173 I N 7.547 128.068 120.570 -0.081 0.000 2.919 173 I HA -0.107 4.063 4.170 0.000 0.000 0.303 173 I C -1.668 174.426 176.117 -0.038 0.000 1.221 173 I CA -0.838 60.425 61.300 -0.062 0.000 1.444 173 I CB -0.006 37.974 38.000 -0.033 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 0.910 178.250 177.300 0.066 0.000 1.231 174 P CA -0.356 62.773 63.100 0.049 0.000 0.790 174 P CB 1.169 32.952 31.700 0.138 0.000 0.951 175 V N 1.883 121.865 119.914 0.112 0.000 2.282 175 V HA -0.286 3.834 4.120 0.000 0.000 0.249 175 V C 2.525 178.690 176.094 0.118 0.000 1.057 175 V CA 2.441 64.797 62.300 0.094 0.000 1.032 175 V CB -2.172 29.698 31.823 0.078 0.000 0.645 175 V HN 0.720 nan 8.190 nan 0.000 0.447 176 H N -0.184 118.891 119.070 0.008 0.000 2.518 176 H HA -0.020 4.536 4.556 0.000 0.000 0.289 176 H C 1.756 177.102 175.328 0.030 0.000 1.051 176 H CA 1.518 57.575 56.048 0.016 0.000 1.280 176 H CB -0.462 29.308 29.762 0.014 0.000 1.380 176 H HN 0.427 nan 8.280 nan 0.000 0.566 177 M N 0.321 119.695 119.600 -0.375 0.000 2.465 177 M HA 0.164 4.644 4.480 0.000 0.000 0.249 177 M C 1.830 178.089 176.300 -0.070 0.000 1.130 177 M CA 0.072 55.219 55.300 -0.256 0.000 1.067 177 M CB 0.275 32.699 32.600 -0.293 0.000 1.394 177 M HN 0.139 nan 8.290 nan 0.000 0.483 178 R N 0.674 121.150 120.500 -0.039 0.000 2.249 178 R HA -0.099 4.241 4.340 0.000 0.000 0.230 178 R C 2.375 178.682 176.300 0.012 0.000 1.121 178 R CA 1.701 57.800 56.100 -0.001 0.000 0.997 178 R CB -0.443 29.861 30.300 0.007 0.000 0.867 178 R HN 0.428 nan 8.270 nan 0.000 0.465 179 S N 0.751 116.457 115.700 0.010 0.000 2.406 179 S HA -0.101 4.369 4.470 0.000 0.000 0.228 179 S C 1.142 175.756 174.600 0.022 0.000 1.020 179 S CA 1.032 59.242 58.200 0.017 0.000 0.965 179 S CB 0.047 63.259 63.200 0.020 0.000 0.798 179 S HN 0.267 nan 8.310 nan 0.000 0.488 180 D N 2.218 122.636 120.400 0.029 0.000 2.328 180 D HA 0.338 4.978 4.640 0.000 0.000 0.221 180 D C 0.449 176.784 176.300 0.058 0.000 1.072 180 D CA 0.297 54.323 54.000 0.042 0.000 0.850 180 D CB 0.176 41.015 40.800 0.065 0.000 0.922 180 D HN 0.546 nan 8.370 nan 0.000 0.516 181 A N 0.895 123.747 122.820 0.053 0.000 2.409 181 A HA 0.303 4.623 4.320 0.000 0.000 0.262 181 A C 0.567 178.185 177.584 0.057 0.000 1.113 181 A CA -0.174 51.901 52.037 0.063 0.000 0.790 181 A CB 0.943 19.972 19.000 0.047 0.000 1.046 181 A HN 0.040 nan 8.150 nan 0.000 0.496 182 S N 0.888 116.633 115.700 0.076 0.000 2.669 182 S HA 0.438 4.908 4.470 0.000 0.000 0.270 182 S C 0.118 174.761 174.600 0.072 0.000 1.225 182 S CA -0.645 57.601 58.200 0.077 0.000 0.991 182 S CB 0.340 63.610 63.200 0.116 0.000 0.987 182 S HN 0.650 nan 8.310 nan 0.000 0.552 183 K N 1.540 121.973 120.400 0.055 0.000 2.123 183 K HA 0.447 4.767 4.320 0.000 0.000 0.259 183 K C -1.020 175.587 176.600 0.012 0.000 0.960 183 K CA -0.696 55.606 56.287 0.025 0.000 0.872 183 K CB 0.956 33.438 32.500 -0.029 0.000 1.079 183 K HN 0.647 nan 8.250 nan 0.000 0.440 184 Y N -1.839 118.299 120.300 -0.269 0.000 2.659 184 Y HA 0.778 5.328 4.550 0.000 0.000 0.333 184 Y C -0.522 175.168 175.900 -0.350 0.000 1.064 184 Y CA -1.082 56.731 58.100 -0.479 0.000 1.141 184 Y CB 2.001 39.728 38.460 -1.221 0.000 1.316 184 Y HN 0.648 nan 8.280 nan 0.000 0.509 185 T N -0.128 114.166 114.554 -0.434 0.000 2.886 185 T HA 0.217 4.567 4.350 0.000 0.000 0.330 185 T C -0.386 174.389 174.700 0.125 0.000 1.488 185 T CA -0.309 61.651 62.100 -0.235 0.000 1.054 185 T CB 0.496 69.293 68.868 -0.118 0.000 1.348 185 T HN 1.045 nan 8.240 nan 0.000 0.489 186 H N 1.625 120.688 119.070 -0.012 0.000 2.547 186 H HA 0.351 4.907 4.556 0.000 0.000 0.272 186 H C 0.282 175.657 175.328 0.077 0.000 0.971 186 H CA 0.030 56.150 56.048 0.120 0.000 1.245 186 H CB -0.040 29.791 29.762 0.115 0.000 1.440 186 H HN 0.603 nan 8.280 nan 0.000 0.540 187 E N 2.819 122.678 120.200 -0.568 0.000 2.168 187 E HA 0.012 4.362 4.350 0.000 0.000 0.254 187 E C -0.233 176.309 176.600 -0.097 0.000 1.228 187 E CA 0.119 56.280 56.400 -0.398 0.000 0.956 187 E CB 0.100 29.620 29.700 -0.300 0.000 1.031 187 E HN 0.587 nan 8.360 nan 0.000 0.441 188 K N 3.184 123.565 120.400 -0.032 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 0.229 0.000 1.020 188 K CA -1.691 54.607 56.287 0.018 0.000 1.040 188 K CB 1.139 33.471 32.500 -0.280 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 -0.468 177.030 177.300 0.331 0.000 1.237 189 P CA -0.236 63.001 63.100 0.230 0.000 0.793 189 P CB 0.900 32.682 31.700 0.136 0.000 0.977 190 E N 0.005 120.291 120.200 0.143 0.000 2.437 190 E HA 0.339 4.689 4.350 0.000 0.000 0.263 190 E C 0.718 177.361 176.600 0.073 0.000 1.030 190 E CA 0.861 57.277 56.400 0.027 0.000 0.934 190 E CB 0.148 29.788 29.700 -0.100 0.000 0.943 190 E HN 0.782 nan 8.360 nan 0.000 0.444 191 G N 1.922 110.740 108.800 0.031 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 -1.650 173.129 174.900 -0.202 0.000 1.327 191 G CA -0.913 44.170 45.100 -0.028 0.000 0.979 191 G HN 0.550 nan 8.290 nan 0.000 0.471 192 H N -0.732 118.199 119.070 -0.233 0.000 2.524 192 H HA 0.764 5.320 4.556 0.000 0.000 0.353 192 H C -0.966 174.070 175.328 -0.488 0.000 1.136 192 H CA -0.146 55.789 56.048 -0.188 0.000 1.193 192 H CB 1.517 31.250 29.762 -0.050 0.000 1.558 192 H HN 0.493 nan 8.280 nan 0.000 0.515 193 Y N 0.383 120.818 120.300 0.224 0.000 2.621 193 Y HA 0.371 4.921 4.550 0.000 0.000 0.334 193 Y C 0.198 176.279 175.900 0.301 0.000 1.074 193 Y CA -1.000 57.250 58.100 0.250 0.000 1.149 193 Y CB 1.403 40.011 38.460 0.247 0.000 1.302 193 Y HN 0.597 nan 8.280 nan 0.000 0.501 194 N N 1.126 120.143 118.700 0.528 0.000 2.370 194 N HA 0.286 5.026 4.740 0.000 0.000 0.303 194 N C -1.288 174.531 175.510 0.515 0.000 1.103 194 N CA -0.456 52.908 53.050 0.523 0.000 0.848 194 N CB 2.463 41.296 38.487 0.576 0.000 1.235 194 N HN 0.780 nan 8.380 nan 0.000 0.496 195 W N 1.787 123.179 121.300 0.154 0.000 2.961 195 W HA 0.291 4.951 4.660 0.000 0.000 0.368 195 W C 0.419 176.940 176.519 0.005 0.000 1.213 195 W CA -0.363 56.963 57.345 -0.031 0.000 1.173 195 W CB -0.056 29.401 29.460 -0.005 0.000 1.487 195 W HN 0.592 nan 8.180 nan 0.000 0.585 196 H N 0.465 119.176 119.070 -0.600 0.000 2.352 196 H HA -0.132 4.424 4.556 0.000 0.000 0.299 196 H C 0.080 174.786 175.328 -1.036 0.000 1.097 196 H CA 2.403 57.932 56.048 -0.865 0.000 1.311 196 H CB 0.057 29.124 29.762 -1.159 0.000 1.377 196 H HN 0.388 nan 8.280 nan 0.000 0.504 197 H N -0.081 118.283 119.070 -1.177 0.000 2.595 197 H HA 0.286 4.842 4.556 0.000 0.000 0.264 197 H C 1.060 176.356 175.328 -0.054 0.000 1.503 197 H CA 0.205 55.894 56.048 -0.598 0.000 1.142 197 H CB 0.116 29.586 29.762 -0.486 0.000 1.554 197 H HN 0.676 nan 8.280 nan 0.000 0.501 198 G N 0.662 109.489 108.800 0.045 0.000 2.509 198 G HA2 -0.230 3.730 3.960 0.000 0.000 0.259 198 G HA3 -0.230 3.730 3.960 0.000 0.000 0.259 198 G C 0.249 175.408 174.900 0.433 0.000 1.169 198 G CA -0.391 44.844 45.100 0.225 0.000 0.953 198 G HN 0.747 nan 8.290 nan 0.000 0.563 199 A N -1.072 121.971 122.820 0.371 0.000 2.287 199 A HA 0.749 5.069 4.320 0.000 0.000 0.273 199 A C -0.000 177.804 177.584 0.367 0.000 1.091 199 A CA 0.515 52.779 52.037 0.378 0.000 0.817 199 A CB 1.306 20.509 19.000 0.339 0.000 1.069 199 A HN 1.920 nan 8.150 nan 0.000 0.492 200 V N 1.890 121.996 119.914 0.320 0.000 2.532 200 V HA 0.224 4.344 4.120 0.000 0.000 0.294 200 V C -0.390 175.781 176.094 0.129 0.000 1.036 200 V CA -0.694 61.728 62.300 0.205 0.000 0.876 200 V CB 1.384 33.314 31.823 0.178 0.000 1.012 200 V HN 0.944 nan 8.190 nan 0.000 0.432 201 Q N 2.818 122.618 119.800 -0.001 0.000 2.314 201 Q HA 0.295 4.635 4.340 0.000 0.000 0.258 201 Q C -1.643 174.288 176.000 -0.115 0.000 0.954 201 Q CA -0.149 55.472 55.803 -0.302 0.000 0.890 201 Q CB 1.524 30.190 28.738 -0.120 0.000 1.210 201 Q HN 0.729 nan 8.270 nan 0.000 0.410 202 Y N 2.195 122.301 120.300 -0.323 0.000 2.349 202 Y HA 0.345 4.895 4.550 0.000 0.000 0.324 202 Y C -1.350 174.388 175.900 -0.270 0.000 1.005 202 Y CA -0.635 57.236 58.100 -0.382 0.000 1.240 202 Y CB 0.831 39.026 38.460 -0.442 0.000 1.117 202 Y HN 0.529 nan 8.280 nan 0.000 0.463 203 S N 2.488 117.726 115.700 -0.770 0.000 2.543 203 S HA 0.600 5.070 4.470 0.000 0.000 0.273 203 S C 0.066 174.368 174.600 -0.497 0.000 1.152 203 S CA -0.583 57.247 58.200 -0.616 0.000 0.910 203 S CB 1.137 64.153 63.200 -0.306 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 1.273 176.036 174.900 -0.229 0.000 1.042 204 G CA 0.542 45.492 45.100 -0.251 0.000 0.775 204 G HN 2.553 nan 8.290 nan 0.000 0.501 205 G N -1.386 107.204 108.800 -0.350 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 0.314 175.256 174.900 0.071 0.000 1.012 205 G CA 1.416 46.469 45.100 -0.079 0.000 0.749 205 G HN 1.100 nan 8.290 nan 0.000 0.512 206 R N -1.210 119.218 120.500 -0.120 0.000 2.621 206 R HA 0.660 5.000 4.340 0.000 0.000 0.292 206 R C -0.723 175.610 176.300 0.055 0.000 0.969 206 R CA -0.776 55.349 56.100 0.042 0.000 0.887 206 R CB 0.839 31.113 30.300 -0.043 0.000 1.180 206 R HN 0.028 nan 8.270 nan 0.000 0.450 207 F N 0.696 120.731 119.950 0.142 0.000 2.425 207 F HA 0.498 5.025 4.527 0.000 0.000 0.331 207 F C 0.421 176.221 175.800 -0.001 0.000 1.085 207 F CA -0.113 57.951 58.000 0.106 0.000 1.028 207 F CB 2.261 41.245 39.000 -0.028 0.000 1.177 207 F HN 0.397 nan 8.300 nan 0.000 0.487 208 T N 1.099 115.747 114.554 0.156 0.000 2.932 208 T HA 0.788 5.138 4.350 0.000 0.000 0.318 208 T C -0.904 173.845 174.700 0.081 0.000 1.265 208 T CA -0.806 61.346 62.100 0.086 0.000 1.036 208 T CB 1.763 70.665 68.868 0.057 0.000 1.209 208 T HN 0.596 nan 8.240 nan 0.000 0.484 209 I N -1.744 118.880 120.570 0.090 0.000 2.969 209 I HA 0.757 4.927 4.170 0.000 0.000 0.307 209 I C -3.015 173.192 176.117 0.150 0.000 1.149 209 I CA -3.242 58.135 61.300 0.128 0.000 1.008 209 I CB 2.537 40.611 38.000 0.123 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 -0.159 177.218 177.300 0.129 0.000 1.233 210 P CA 0.205 63.384 63.100 0.132 0.000 0.764 210 P CB 0.445 32.222 31.700 0.130 0.000 0.825 211 T N 3.634 118.253 114.554 0.110 0.000 2.709 211 T HA 0.192 4.542 4.350 0.000 0.000 0.269 211 T C 1.485 176.229 174.700 0.072 0.000 1.008 211 T CA 2.035 64.197 62.100 0.103 0.000 1.194 211 T CB -0.600 68.320 68.868 0.087 0.000 0.986 211 T HN 0.808 nan 8.240 nan 0.000 0.508 212 G N 2.207 111.037 108.800 0.050 0.000 2.255 212 G HA2 -0.132 3.828 3.960 0.000 0.000 0.196 212 G HA3 -0.132 3.828 3.960 0.000 0.000 0.196 212 G C 1.037 175.911 174.900 -0.043 0.000 0.998 212 G CA 0.165 45.261 45.100 -0.008 0.000 0.656 212 G HN 0.946 nan 8.290 nan 0.000 0.490 213 A N 0.328 123.165 122.820 0.028 0.000 1.930 213 A HA 0.579 4.899 4.320 0.000 0.000 0.215 213 A C 1.687 179.153 177.584 -0.196 0.000 1.176 213 A CA 2.046 54.103 52.037 0.033 0.000 0.632 213 A CB -0.251 18.928 19.000 0.299 0.000 0.819 213 A HN 1.763 nan 8.150 nan 0.000 0.445 214 G N 0.726 109.460 108.800 -0.110 0.000 2.384 214 G HA2 0.504 4.464 3.960 0.000 0.000 0.316 214 G HA3 0.504 4.464 3.960 0.000 0.000 0.316 214 G C -0.283 173.999 174.900 -1.030 0.000 1.160 214 G CA -0.504 44.327 45.100 -0.447 0.000 0.936 214 G HN 0.607 nan 8.290 nan 0.000 0.455 215 K N 2.395 122.265 120.400 -0.882 0.000 2.245 215 K HA 0.733 5.053 4.320 0.000 0.000 0.234 215 K C -2.894 173.205 176.600 -0.835 0.000 1.021 215 K CA -2.088 53.746 56.287 -0.754 0.000 0.898 215 K CB 1.716 33.990 32.500 -0.377 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 0.221 177.521 177.300 0.001 0.000 1.215 216 P CA 0.816 63.865 63.100 -0.085 0.000 0.780 216 P CB 0.572 32.318 31.700 0.078 0.000 0.898 217 G N 1.286 110.182 108.800 0.160 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 0.376 175.437 174.900 0.270 0.000 0.991 217 G CA -0.223 44.974 45.100 0.161 0.000 0.653 217 G HN 0.519 nan 8.290 nan 0.000 0.518 218 D N 0.874 121.455 120.400 0.301 0.000 2.424 218 D HA 0.284 4.924 4.640 0.000 0.000 0.220 218 D C 0.945 177.533 176.300 0.480 0.000 1.150 218 D CA 0.238 54.456 54.000 0.363 0.000 0.831 218 D CB 0.557 41.543 40.800 0.310 0.000 0.981 218 D HN 0.290 nan 8.370 nan 0.000 0.500 219 S N -0.967 114.999 115.700 0.444 0.000 2.593 219 S HA 0.396 4.866 4.470 0.000 0.000 0.269 219 S C 1.488 176.266 174.600 0.297 0.000 1.334 219 S CA 0.438 58.851 58.200 0.354 0.000 1.015 219 S CB 1.407 64.764 63.200 0.260 0.000 0.912 219 S HN 0.437 nan 8.310 nan 0.000 0.541 220 G N 1.697 110.621 108.800 0.206 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 0.011 175.003 174.900 0.155 0.000 0.975 220 G CA 0.028 45.233 45.100 0.175 0.000 0.642 220 G HN 0.654 nan 8.290 nan 0.000 0.536 221 R N 1.231 121.815 120.500 0.139 0.000 2.441 221 R HA 0.442 4.782 4.340 0.000 0.000 0.284 221 R C -2.343 173.986 176.300 0.049 0.000 1.070 221 R CA -1.204 54.916 56.100 0.034 0.000 1.047 221 R CB 1.042 31.387 30.300 0.075 0.000 1.016 221 R HN 0.246 nan 8.270 nan 0.000 0.477 222 P HA 0.317 nan 4.420 nan 0.000 0.287 222 P C -0.617 176.505 177.300 -0.296 0.000 1.270 222 P CA -0.480 62.545 63.100 -0.126 0.000 0.844 222 P CB 1.196 32.841 31.700 -0.092 0.000 1.068 223 I N 3.212 123.646 120.570 -0.226 0.000 2.354 223 I HA 0.313 4.483 4.170 0.000 0.000 0.286 223 I C -0.046 176.056 176.117 -0.025 0.000 1.007 223 I CA -0.749 60.450 61.300 -0.169 0.000 1.167 223 I CB 0.335 38.197 38.000 -0.228 0.000 1.320 223 I HN 0.211 nan 8.210 nan 0.000 0.458 224 F N 3.228 123.312 119.950 0.224 0.000 2.594 224 F HA 0.714 5.241 4.527 0.000 0.000 0.335 224 F C -0.068 175.932 175.800 0.333 0.000 1.058 224 F CA -2.172 55.959 58.000 0.219 0.000 0.981 224 F CB -0.104 38.992 39.000 0.160 0.000 1.289 224 F HN 0.383 nan 8.300 nan 0.000 0.490 225 D N -0.751 119.975 120.400 0.543 0.000 2.478 225 D HA 0.199 4.839 4.640 0.000 0.000 0.269 225 D C 0.043 176.456 176.300 0.189 0.000 1.232 225 D CA -0.424 53.833 54.000 0.429 0.000 1.059 225 D CB 0.203 41.221 40.800 0.363 0.000 1.104 225 D HN 0.456 nan 8.370 nan 0.000 0.566 226 N N -1.401 117.355 118.700 0.093 0.000 2.550 226 N HA -0.025 4.715 4.740 0.000 0.000 0.186 226 N C 0.546 176.042 175.510 -0.024 0.000 1.110 226 N CA 0.546 53.606 53.050 0.016 0.000 0.912 226 N CB 0.032 38.520 38.487 0.002 0.000 0.968 226 N HN 0.346 nan 8.380 nan 0.000 0.448 227 K N -1.037 119.359 120.400 -0.007 0.000 2.372 227 K HA 0.229 4.549 4.320 0.000 0.000 0.200 227 K C 0.843 177.409 176.600 -0.056 0.000 1.022 227 K CA 0.292 56.562 56.287 -0.028 0.000 1.125 227 K CB 0.635 33.131 32.500 -0.007 0.000 0.855 227 K HN 0.171 nan 8.250 nan 0.000 0.524 228 G N 1.711 110.450 108.800 -0.103 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 -0.026 174.874 174.900 -0.001 0.000 1.053 228 G CA -0.231 44.769 45.100 -0.167 0.000 0.625 228 G HN 0.272 nan 8.290 nan 0.000 0.511 229 R N 0.495 121.025 120.500 0.049 0.000 2.566 229 R HA 0.373 4.713 4.340 0.000 0.000 0.273 229 R C 0.430 176.856 176.300 0.209 0.000 0.981 229 R CA 0.360 56.510 56.100 0.083 0.000 1.091 229 R CB 0.521 30.836 30.300 0.025 0.000 0.924 229 R HN 0.219 nan 8.270 nan 0.000 0.411 230 V N 4.594 124.631 119.914 0.205 0.000 2.408 230 V HA 0.009 4.129 4.120 0.000 0.000 0.267 230 V C 1.041 177.309 176.094 0.290 0.000 1.047 230 V CA -0.071 62.405 62.300 0.293 0.000 0.937 230 V CB 1.420 33.426 31.823 0.305 0.000 0.999 230 V HN 0.683 nan 8.190 nan 0.000 0.472 231 V N 4.290 124.354 119.914 0.249 0.000 2.878 231 V HA 0.401 4.521 4.120 0.000 0.000 0.250 231 V C 0.819 177.005 176.094 0.154 0.000 1.075 231 V CA 1.478 63.876 62.300 0.163 0.000 1.096 231 V CB 0.182 31.942 31.823 -0.105 0.000 0.724 231 V HN 0.998 nan 8.190 nan 0.000 0.467 232 A N -0.806 122.039 122.820 0.041 0.000 2.544 232 A HA 0.715 5.035 4.320 0.000 0.000 0.291 232 A C -1.737 175.708 177.584 -0.231 0.000 1.055 232 A CA -0.487 51.392 52.037 -0.263 0.000 0.651 232 A CB 0.963 19.523 19.000 -0.733 0.000 1.296 232 A HN 0.052 nan 8.150 nan 0.000 0.431 233 I N 1.006 121.385 120.570 -0.318 0.000 2.478 233 I HA 0.403 4.573 4.170 0.000 0.000 0.287 233 I C -0.398 175.603 176.117 -0.193 0.000 1.042 233 I CA -1.020 60.171 61.300 -0.181 0.000 1.067 233 I CB 1.984 39.916 38.000 -0.113 0.000 1.233 233 I HN 0.431 nan 8.210 nan 0.000 0.431 234 V N 6.846 126.693 119.914 -0.112 0.000 2.740 234 V HA 0.108 4.228 4.120 0.000 0.000 0.303 234 V C 0.878 176.977 176.094 0.009 0.000 1.054 234 V CA 0.283 62.533 62.300 -0.083 0.000 1.106 234 V CB 1.059 32.925 31.823 0.073 0.000 0.957 234 V HN 0.680 nan 8.190 nan 0.000 0.486 235 L N 2.574 123.758 121.223 -0.064 0.000 2.694 235 L HA 0.615 4.955 4.340 0.000 0.000 0.228 235 L C 0.979 177.776 176.870 -0.122 0.000 1.048 235 L CA 0.774 55.627 54.840 0.023 0.000 0.887 235 L CB 0.417 42.447 42.059 -0.048 0.000 1.265 235 L HN 0.859 nan 8.230 nan 0.000 0.492 236 G N -0.830 107.690 108.800 -0.467 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 -1.731 172.312 174.900 -1.429 0.000 1.274 236 G CA 0.041 44.469 45.100 -1.119 0.000 0.853 236 G HN 0.122 nan 8.290 nan 0.000 0.493 237 G N -1.657 106.236 108.800 -1.512 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 -0.875 173.852 174.900 -0.288 0.000 1.448 237 G CA 0.547 45.175 45.100 -0.787 0.000 0.911 237 G HN 1.753 nan 8.290 nan 0.000 0.528 238 A N 1.323 124.059 122.820 -0.140 0.000 2.294 238 A HA 0.575 4.895 4.320 0.000 0.000 0.316 238 A C 0.281 177.884 177.584 0.032 0.000 1.359 238 A CA -0.641 51.371 52.037 -0.041 0.000 0.956 238 A CB 0.260 19.229 19.000 -0.052 0.000 1.155 238 A HN 0.762 nan 8.150 nan 0.000 0.544 239 N N 2.703 121.451 118.700 0.079 0.000 2.431 239 N HA 0.066 4.806 4.740 0.000 0.000 0.265 239 N C -0.056 175.489 175.510 0.058 0.000 1.184 239 N CA 0.127 53.235 53.050 0.096 0.000 0.943 239 N CB 0.371 38.927 38.487 0.115 0.000 1.080 239 N HN 0.672 nan 8.380 nan 0.000 0.477 240 E N 2.932 123.163 120.200 0.052 0.000 3.896 240 E HA 0.423 4.773 4.350 0.000 0.000 0.217 240 E C 0.688 177.310 176.600 0.037 0.000 1.150 240 E CA -0.761 55.660 56.400 0.035 0.000 1.338 240 E CB -0.105 29.609 29.700 0.024 0.000 1.242 240 E HN 0.716 nan 8.360 nan 0.000 0.435 241 G N 1.621 110.446 108.800 0.040 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 0.914 175.841 174.900 0.045 0.000 1.481 241 G CA 0.093 45.215 45.100 0.037 0.000 1.006 241 G HN 0.290 nan 8.290 nan 0.000 0.561 242 S N 0.969 116.695 115.700 0.044 0.000 2.458 242 S HA 0.275 4.745 4.470 0.000 0.000 0.223 242 S C 1.156 175.794 174.600 0.064 0.000 1.019 242 S CA 0.761 58.991 58.200 0.050 0.000 0.937 242 S CB 0.120 63.346 63.200 0.044 0.000 0.788 242 S HN 0.553 nan 8.310 nan 0.000 0.511 243 R N 1.226 121.763 120.500 0.062 0.000 2.589 243 R HA 0.507 4.847 4.340 0.000 0.000 0.293 243 R C -1.043 175.304 176.300 0.078 0.000 0.963 243 R CA -0.179 55.965 56.100 0.073 0.000 0.905 243 R CB 1.613 31.950 30.300 0.062 0.000 1.144 243 R HN 0.031 nan 8.270 nan 0.000 0.459 244 T N 1.357 115.973 114.554 0.103 0.000 2.794 244 T HA 0.402 4.752 4.350 0.000 0.000 0.280 244 T C -0.474 174.274 174.700 0.080 0.000 0.987 244 T CA -0.555 61.615 62.100 0.117 0.000 0.993 244 T CB 1.607 70.605 68.868 0.217 0.000 0.939 244 T HN 0.631 nan 8.240 nan 0.000 0.449 245 A N 4.429 127.272 122.820 0.038 0.000 2.269 245 A HA 0.598 4.918 4.320 0.000 0.000 0.302 245 A C 0.215 177.777 177.584 -0.037 0.000 1.266 245 A CA -0.606 51.441 52.037 0.016 0.000 0.894 245 A CB -0.125 18.878 19.000 0.005 0.000 1.147 245 A HN 0.883 nan 8.150 nan 0.000 0.537 246 L N 2.016 123.215 121.223 -0.040 0.000 2.456 246 L HA 0.160 4.500 4.340 0.000 0.000 0.272 246 L C 1.069 177.828 176.870 -0.186 0.000 1.189 246 L CA -0.071 54.668 54.840 -0.168 0.000 0.846 246 L CB 1.162 43.109 42.059 -0.186 0.000 1.111 246 L HN 0.679 nan 8.230 nan 0.000 0.475 247 S N 3.085 118.602 115.700 -0.305 0.000 2.411 247 S HA 0.524 4.994 4.470 0.000 0.000 0.294 247 S C -0.380 174.060 174.600 -0.267 0.000 1.115 247 S CA -0.758 57.285 58.200 -0.262 0.000 1.071 247 S CB 0.303 63.309 63.200 -0.323 0.000 0.967 247 S HN 0.408 nan 8.310 nan 0.000 0.488 248 V N 2.806 122.580 119.914 -0.234 0.000 3.141 248 V HA 0.812 4.932 4.120 0.000 0.000 0.312 248 V C -0.737 175.197 176.094 -0.267 0.000 1.157 248 V CA -0.846 61.277 62.300 -0.296 0.000 1.041 248 V CB 1.785 33.315 31.823 -0.488 0.000 1.071 248 V HN 0.419 nan 8.190 nan 0.000 0.441 249 V N 2.105 121.815 119.914 -0.340 0.000 2.357 249 V HA 0.728 4.848 4.120 0.000 0.000 0.284 249 V C 0.182 175.913 176.094 -0.604 0.000 1.018 249 V CA 0.371 62.420 62.300 -0.417 0.000 0.841 249 V CB 1.524 33.115 31.823 -0.387 0.000 0.991 249 V HN 1.260 nan 8.190 nan 0.000 0.437 250 T N 2.301 116.509 114.554 -0.577 0.000 2.901 250 T HA 0.579 4.929 4.350 0.000 0.000 0.293 250 T C -0.642 173.745 174.700 -0.522 0.000 1.084 250 T CA -0.729 61.064 62.100 -0.511 0.000 1.008 250 T CB 1.802 70.563 68.868 -0.178 0.000 1.170 250 T HN 0.480 nan 8.240 nan 0.000 0.509 251 W N 0.926 122.238 121.300 0.019 0.000 2.298 251 W HA 0.559 5.219 4.660 0.000 0.000 0.358 251 W C 0.241 176.817 176.519 0.095 0.000 1.241 251 W CA -0.378 57.012 57.345 0.075 0.000 1.385 251 W CB 0.742 30.337 29.460 0.226 0.000 1.225 251 W HN 0.604 nan 8.180 nan 0.000 0.654 252 N N 1.660 120.561 118.700 0.335 0.000 2.946 252 N HA -0.016 4.724 4.740 0.000 0.000 0.213 252 N C -0.919 174.682 175.510 0.152 0.000 1.440 252 N CA -0.188 52.995 53.050 0.222 0.000 0.745 252 N CB 0.096 38.662 38.487 0.130 0.000 1.471 252 N HN 0.256 nan 8.380 nan 0.000 0.569 253 K N 2.062 122.514 120.400 0.086 0.000 3.653 253 K HA -0.235 4.085 4.320 0.000 0.000 0.275 253 K C -0.813 175.770 176.600 -0.028 0.000 0.962 253 K CA 1.142 57.377 56.287 -0.085 0.000 0.773 253 K CB -1.171 31.335 32.500 0.009 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 0.001 0.000 2.737 254 D HA -0.199 4.441 4.640 0.000 0.000 0.243 254 D C -0.682 175.679 176.300 0.102 0.000 1.109 254 D CA 1.565 55.607 54.000 0.069 0.000 0.702 254 D CB -0.247 40.564 40.800 0.019 0.000 1.068 254 D HN 0.374 nan 8.370 nan 0.000 0.432 255 M N -0.900 118.799 119.600 0.165 0.000 2.773 255 M HA 0.516 4.996 4.480 0.000 0.000 0.270 255 M C -1.129 175.233 176.300 0.102 0.000 1.238 255 M CA -0.762 54.599 55.300 0.101 0.000 0.832 255 M CB 2.391 35.029 32.600 0.063 0.000 1.672 255 M HN -0.167 nan 8.290 nan 0.000 0.480 256 V N 1.092 120.921 119.914 -0.142 0.000 2.349 256 V HA 0.638 4.758 4.120 0.000 0.000 0.284 256 V C -0.534 175.170 176.094 -0.650 0.000 1.014 256 V CA -0.559 61.462 62.300 -0.464 0.000 0.826 256 V CB 1.290 32.777 31.823 -0.561 0.000 1.009 256 V HN 0.956 nan 8.190 nan 0.000 0.431 257 T N 4.024 118.316 114.554 -0.438 0.000 2.884 257 T HA 0.647 4.997 4.350 0.000 0.000 0.277 257 T C -0.161 174.391 174.700 -0.246 0.000 0.976 257 T CA -0.755 61.197 62.100 -0.247 0.000 0.956 257 T CB 1.605 70.428 68.868 -0.074 0.000 1.113 257 T HN 0.638 nan 8.240 nan 0.000 0.554 258 R N 0.451 120.934 120.500 -0.028 0.000 2.515 258 R HA 0.539 4.879 4.340 0.000 0.000 0.291 258 R C -2.280 174.012 176.300 -0.014 0.000 1.046 258 R CA -0.495 55.591 56.100 -0.023 0.000 0.914 258 R CB 1.279 31.654 30.300 0.125 0.000 1.191 258 R HN 0.483 nan 8.270 nan 0.000 0.435 259 V N 3.581 123.463 119.914 -0.052 0.000 2.417 259 V HA 0.517 4.637 4.120 0.000 0.000 0.291 259 V C -0.336 175.726 176.094 -0.054 0.000 1.024 259 V CA -0.475 61.811 62.300 -0.023 0.000 0.861 259 V CB 1.791 33.629 31.823 0.024 0.000 0.985 259 V HN 0.819 nan 8.190 nan 0.000 0.436 260 T N 6.040 120.564 114.554 -0.050 0.000 2.991 260 T HA 0.554 4.904 4.350 0.000 0.000 0.303 260 T C -2.723 171.937 174.700 -0.066 0.000 1.015 260 T CA -0.844 61.207 62.100 -0.081 0.000 1.007 260 T CB 2.119 70.930 68.868 -0.095 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 -0.410 176.852 177.300 -0.062 0.000 1.258 261 P CA -0.832 62.234 63.100 -0.057 0.000 0.824 261 P CB 0.680 32.349 31.700 -0.052 0.000 1.038 262 E N 0.918 121.092 120.200 -0.044 0.000 2.414 262 E HA 0.284 4.634 4.350 0.000 0.000 0.263 262 E C 0.799 177.375 176.600 -0.040 0.000 1.000 262 E CA 0.710 57.086 56.400 -0.040 0.000 0.914 262 E CB -0.446 29.238 29.700 -0.027 0.000 0.948 262 E HN 0.743 nan 8.360 nan 0.000 0.444 263 G N 2.978 111.753 108.800 -0.041 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 -0.007 174.863 174.900 -0.050 0.000 0.989 263 G CA 0.179 45.259 45.100 -0.033 0.000 0.676 263 G HN 0.518 nan 8.290 nan 0.000 0.522 264 S N 0.236 115.884 115.700 -0.087 0.000 2.523 264 S HA 0.526 4.996 4.470 0.000 0.000 0.275 264 S C 0.370 174.877 174.600 -0.154 0.000 1.281 264 S CA -0.170 57.942 58.200 -0.147 0.000 1.050 264 S CB 1.732 64.816 63.200 -0.194 0.000 0.937 264 S HN 0.499 nan 8.310 nan 0.000 0.492 265 E N 1.595 121.690 120.200 -0.176 0.000 2.292 265 E HA 0.351 4.701 4.350 0.000 0.000 0.258 265 E C -0.546 175.886 176.600 -0.280 0.000 1.115 265 E CA -0.418 55.911 56.400 -0.119 0.000 0.929 265 E CB 0.708 30.447 29.700 0.065 0.000 1.161 265 E HN 0.563 nan 8.360 nan 0.000 0.453 266 E N 0.868 120.976 120.200 -0.154 0.000 2.165 266 E HA 0.233 4.583 4.350 0.000 0.000 0.266 266 E C -0.845 175.867 176.600 0.187 0.000 0.889 266 E CA -0.717 55.547 56.400 -0.226 0.000 0.756 266 E CB 0.931 30.382 29.700 -0.416 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