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 1ii4_1_E DATA FIRST_RESID 150 DATA SEQUENCE NKRAPYWTNT EKMEKRLHAV PAANTVKFRc PAGGNPMPTM RWLKNGKEFK DATA SEQUENCE QEHRIGGYKV RNQHWSLIME SVVPSDKGNY TcVVENEYGS INHTYHLDVV DATA SEQUENCE ERWPHRPILQ AGLPANASTV VGGDVEFVcK VYSDAQPHIQ WIKHVXXXXX DATA SEQUENCE XXXXXXXPYL KVLKAAGVNT TDKEIEVLYI RNVTFEDAGE YTcLAGNSIG DATA SEQUENCE ISFHSAWLTV LP 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 150 N HA 0.000 nan 4.740 nan 0.000 0.220 150 N C 0.000 175.535 175.510 0.041 0.000 1.280 150 N CA 0.000 53.059 53.050 0.015 0.000 0.885 150 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 151 K N 1.617 122.054 120.400 0.062 0.000 2.339 151 K HA 0.795 5.127 4.320 0.020 0.000 0.286 151 K C 0.529 177.191 176.600 0.102 0.000 1.050 151 K CA 0.316 56.706 56.287 0.172 0.000 0.956 151 K CB 0.065 32.762 32.500 0.329 0.000 0.990 151 K HN 1.202 nan 8.250 nan 0.000 0.475 152 R N 0.298 120.925 120.500 0.211 0.000 2.739 152 R HA 0.788 5.140 4.340 0.020 0.000 0.271 152 R C -0.367 176.085 176.300 0.253 0.000 1.010 152 R CA -0.566 55.610 56.100 0.127 0.000 0.897 152 R CB 1.488 31.772 30.300 -0.026 0.000 1.236 152 R HN 0.624 nan 8.270 nan 0.000 0.466 153 A N 2.130 125.053 122.820 0.172 0.000 2.386 153 A HA 0.415 4.747 4.320 0.020 0.000 0.246 153 A C -2.001 175.643 177.584 0.100 0.000 1.089 153 A CA -1.318 50.805 52.037 0.144 0.000 0.790 153 A CB -0.407 18.639 19.000 0.077 0.000 1.042 153 A HN 0.654 nan 8.150 nan 0.000 0.497 154 P HA 0.279 nan 4.420 nan 0.000 0.269 154 P C -1.348 175.857 177.300 -0.158 0.000 1.209 154 P CA 0.749 63.781 63.100 -0.114 0.000 0.776 154 P CB 0.223 31.764 31.700 -0.266 0.000 0.876 155 Y N -1.434 118.582 120.300 -0.472 0.000 2.581 155 Y HA 0.566 5.129 4.550 0.020 0.000 0.337 155 Y C -1.382 174.229 175.900 -0.481 0.000 1.108 155 Y CA -2.054 55.738 58.100 -0.514 0.000 1.033 155 Y CB 0.392 38.699 38.460 -0.254 0.000 1.318 155 Y HN 0.308 nan 8.280 nan 0.000 0.459 156 W N 2.145 123.333 121.300 -0.188 0.000 2.304 156 W HA 0.399 5.074 4.660 0.024 0.000 0.313 156 W C 0.954 177.331 176.519 -0.238 0.000 1.323 156 W CA 0.093 57.276 57.345 -0.271 0.000 1.223 156 W CB 1.665 31.022 29.460 -0.171 0.000 1.237 156 W HN 0.831 nan 8.180 nan 0.000 0.535 157 T N -1.705 112.806 114.554 -0.072 0.000 3.057 157 T HA 0.004 4.366 4.350 0.020 0.000 0.254 157 T C 0.473 175.198 174.700 0.043 0.000 1.094 157 T CA 0.274 62.344 62.100 -0.051 0.000 1.088 157 T CB 0.027 68.810 68.868 -0.142 0.000 0.934 157 T HN 0.379 nan 8.240 nan 0.000 0.497 158 N N 1.506 120.235 118.700 0.048 0.000 2.710 158 N HA 0.109 4.861 4.740 0.020 0.000 0.244 158 N C 0.832 176.345 175.510 0.006 0.000 1.321 158 N CA 0.319 53.393 53.050 0.040 0.000 0.758 158 N CB 1.554 40.067 38.487 0.043 0.000 1.284 158 N HN 0.377 nan 8.380 nan 0.000 0.530 159 T N -1.887 112.673 114.554 0.010 0.000 2.929 159 T HA -0.101 4.261 4.350 0.020 0.000 0.271 159 T C 1.754 176.425 174.700 -0.048 0.000 1.085 159 T CA 1.824 63.888 62.100 -0.060 0.000 1.125 159 T CB -0.062 68.801 68.868 -0.008 0.000 0.874 159 T HN 0.402 nan 8.240 nan 0.000 0.494 160 E N 2.058 122.257 120.200 -0.002 0.000 2.038 160 E HA -0.077 4.285 4.350 0.020 0.000 0.195 160 E C 2.309 178.924 176.600 0.025 0.000 1.000 160 E CA 2.090 58.498 56.400 0.013 0.000 0.803 160 E CB -1.500 28.213 29.700 0.022 0.000 0.750 160 E HN 0.899 nan 8.360 nan 0.000 0.448 161 K N -0.308 120.110 120.400 0.031 0.000 2.574 161 K HA 0.274 4.606 4.320 0.020 0.000 0.193 161 K C 1.910 178.582 176.600 0.120 0.000 1.035 161 K CA 1.386 57.714 56.287 0.068 0.000 0.982 161 K CB -0.507 32.037 32.500 0.073 0.000 0.795 161 K HN 0.564 nan 8.250 nan 0.000 0.491 162 M N -0.972 118.654 119.600 0.044 0.000 2.331 162 M HA 0.099 4.591 4.480 0.020 0.000 0.266 162 M C 2.467 178.823 176.300 0.093 0.000 1.055 162 M CA 0.783 56.106 55.300 0.038 0.000 1.048 162 M CB 0.917 33.223 32.600 -0.489 0.000 1.460 162 M HN 0.488 nan 8.290 nan 0.000 0.519 163 E N 1.994 122.234 120.200 0.067 0.000 2.097 163 E HA -0.193 4.169 4.350 0.020 0.000 0.196 163 E C 1.352 178.048 176.600 0.160 0.000 1.000 163 E CA 1.393 57.841 56.400 0.080 0.000 0.804 163 E CB -0.495 29.235 29.700 0.050 0.000 0.740 163 E HN 0.521 nan 8.360 nan 0.000 0.454 164 K N 0.659 121.186 120.400 0.211 0.000 2.166 164 K HA 0.134 4.466 4.320 0.020 0.000 0.273 164 K C 0.935 177.803 176.600 0.448 0.000 1.095 164 K CA -0.152 56.265 56.287 0.216 0.000 0.985 164 K CB 0.056 32.603 32.500 0.078 0.000 1.172 164 K HN 0.244 nan 8.250 nan 0.000 0.401 165 R N 1.990 122.698 120.500 0.346 0.000 2.075 165 R HA -0.024 4.328 4.340 0.020 0.000 0.226 165 R C 0.530 177.087 176.300 0.427 0.000 1.114 165 R CA 0.479 56.800 56.100 0.370 0.000 0.972 165 R CB -0.060 30.315 30.300 0.125 0.000 0.869 165 R HN 0.376 nan 8.270 nan 0.000 0.437 166 L N 1.684 123.086 121.223 0.298 0.000 2.265 166 L HA 0.233 4.585 4.340 0.020 0.000 0.288 166 L C -1.288 175.765 176.870 0.304 0.000 1.058 166 L CA -0.396 54.603 54.840 0.265 0.000 0.809 166 L CB 0.797 42.941 42.059 0.141 0.000 1.179 166 L HN 0.037 nan 8.230 nan 0.000 0.429 167 H N 4.682 123.869 119.070 0.196 0.000 2.638 167 H HA 0.698 5.267 4.556 0.022 0.000 0.303 167 H C -0.420 174.970 175.328 0.103 0.000 1.034 167 H CA -0.069 56.068 56.048 0.148 0.000 1.225 167 H CB 1.291 31.172 29.762 0.198 0.000 1.394 167 H HN 0.758 nan 8.280 nan 0.000 0.477 168 A N 3.705 126.595 122.820 0.118 0.000 2.273 168 A HA 0.636 4.967 4.320 0.020 0.000 0.315 168 A C -0.443 177.168 177.584 0.045 0.000 1.256 168 A CA -0.617 51.471 52.037 0.085 0.000 0.851 168 A CB 0.203 19.239 19.000 0.060 0.000 1.172 168 A HN 0.532 nan 8.150 nan 0.000 0.508 169 V N 0.315 120.256 119.914 0.045 0.000 2.962 169 V HA 0.844 4.976 4.120 0.020 0.000 0.313 169 V C -2.937 173.170 176.094 0.022 0.000 1.099 169 V CA -2.567 59.743 62.300 0.016 0.000 0.971 169 V CB 2.125 33.945 31.823 -0.005 0.000 1.028 169 V HN 0.689 nan 8.190 nan 0.000 0.430 170 P HA 0.275 nan 4.420 nan 0.000 0.271 170 P C 0.117 177.431 177.300 0.023 0.000 1.216 170 P CA 0.387 63.501 63.100 0.024 0.000 0.776 170 P CB 1.083 32.793 31.700 0.016 0.000 0.881 171 A N 3.391 126.233 122.820 0.037 0.000 2.536 171 A HA 0.340 4.672 4.320 0.020 0.000 0.234 171 A C 1.391 178.989 177.584 0.023 0.000 1.076 171 A CA 0.891 52.950 52.037 0.035 0.000 0.769 171 A CB -1.226 17.804 19.000 0.051 0.000 1.020 171 A HN 0.929 nan 8.150 nan 0.000 0.508 172 A N 0.570 123.401 122.820 0.018 0.000 3.383 172 A HA -0.165 4.167 4.320 0.020 0.000 0.264 172 A C 0.340 177.919 177.584 -0.007 0.000 1.154 172 A CA 1.268 53.310 52.037 0.008 0.000 1.179 172 A CB -2.686 16.321 19.000 0.012 0.000 1.133 172 A HN 0.996 nan 8.150 nan 0.000 0.933 173 N N -0.061 118.630 118.700 -0.015 0.000 2.476 173 N HA 0.633 5.385 4.740 0.020 0.000 0.276 173 N C -0.016 175.462 175.510 -0.054 0.000 1.204 173 N CA 0.498 53.528 53.050 -0.033 0.000 0.974 173 N CB 0.723 39.189 38.487 -0.035 0.000 1.204 173 N HN 0.239 nan 8.380 nan 0.000 0.543 174 T N 0.295 114.806 114.554 -0.071 0.000 2.845 174 T HA 0.488 4.850 4.350 0.020 0.000 0.288 174 T C -0.334 174.269 174.700 -0.161 0.000 0.980 174 T CA -0.469 61.571 62.100 -0.101 0.000 1.071 174 T CB 0.638 69.454 68.868 -0.087 0.000 0.941 174 T HN 0.052 nan 8.240 nan 0.000 0.487 175 V N 3.514 123.281 119.914 -0.246 0.000 2.555 175 V HA 0.575 4.707 4.120 0.020 0.000 0.302 175 V C -0.096 175.675 176.094 -0.539 0.000 1.038 175 V CA -0.915 61.122 62.300 -0.438 0.000 0.887 175 V CB 1.796 33.272 31.823 -0.579 0.000 0.991 175 V HN 0.778 nan 8.190 nan 0.000 0.434 176 K N 3.911 123.958 120.400 -0.588 0.000 2.535 176 K HA 0.567 4.899 4.320 0.020 0.000 0.253 176 K C -1.813 174.446 176.600 -0.569 0.000 0.953 176 K CA -0.448 55.567 56.287 -0.453 0.000 0.863 176 K CB 0.936 33.313 32.500 -0.205 0.000 1.111 176 K HN 0.422 nan 8.250 nan 0.000 0.431 177 F N 3.330 123.057 119.950 -0.372 0.000 2.410 177 F HA 0.485 5.022 4.527 0.016 0.000 0.349 177 F C 0.469 176.292 175.800 0.037 0.000 1.117 177 F CA -0.479 57.275 58.000 -0.411 0.000 1.104 177 F CB 1.363 40.068 39.000 -0.492 0.000 1.122 177 F HN 0.313 nan 8.300 nan 0.000 0.483 178 R N 1.978 122.704 120.500 0.376 0.000 2.740 178 R HA 0.693 5.045 4.340 0.020 0.000 0.282 178 R C -1.425 175.174 176.300 0.498 0.000 0.969 178 R CA -0.670 55.718 56.100 0.479 0.000 0.918 178 R CB 1.889 32.367 30.300 0.296 0.000 1.175 178 R HN 0.619 nan 8.270 nan 0.000 0.464 179 c N 2.752 121.604 118.600 0.420 0.000 3.471 179 c HA 0.247 4.828 4.570 0.020 0.000 0.191 179 c C -2.513 171.658 174.090 0.136 0.000 1.480 179 c CA -1.529 54.837 56.329 0.061 0.000 1.281 179 c CB 0.388 42.871 42.510 -0.044 0.000 1.898 179 c HN 0.570 nan 8.230 nan 0.000 0.533 180 P HA 0.207 nan 4.420 nan 0.000 0.260 180 P C -0.037 177.034 177.300 -0.381 0.000 1.185 180 P CA 1.189 64.229 63.100 -0.101 0.000 0.763 180 P CB 0.540 32.276 31.700 0.060 0.000 0.776 181 A N 3.377 125.428 122.820 -1.282 0.000 2.437 181 A HA 0.948 5.280 4.320 0.020 0.000 0.292 181 A C -0.087 176.908 177.584 -0.982 0.000 1.173 181 A CA -0.258 51.088 52.037 -1.152 0.000 0.785 181 A CB 1.783 19.935 19.000 -1.414 0.000 1.351 181 A HN 0.547 nan 8.150 nan 0.000 0.431 182 G N -2.189 106.034 108.800 -0.962 0.000 2.645 182 G HA2 0.840 4.812 3.960 0.020 0.000 0.292 182 G HA3 0.840 4.812 3.960 0.020 0.000 0.292 182 G C -0.344 174.364 174.900 -0.319 0.000 1.415 182 G CA -0.047 44.665 45.100 -0.646 0.000 0.785 182 G HN 2.344 nan 8.290 nan 0.000 0.483 183 G N -0.820 108.094 108.800 0.189 0.000 2.326 183 G HA2 0.426 4.398 3.960 0.020 0.000 0.478 183 G HA3 0.426 4.398 3.960 0.020 0.000 0.478 183 G C -1.681 173.322 174.900 0.172 0.000 1.551 183 G CA -0.379 44.886 45.100 0.274 0.000 0.946 183 G HN 1.232 nan 8.290 nan 0.000 0.671 184 N N 1.825 120.627 118.700 0.170 0.000 2.399 184 N HA 0.741 5.493 4.740 0.020 0.000 0.280 184 N C -2.024 173.567 175.510 0.135 0.000 1.008 184 N CA -1.633 51.498 53.050 0.136 0.000 0.894 184 N CB 2.945 41.511 38.487 0.131 0.000 1.273 184 N HN 0.422 nan 8.380 nan 0.000 0.486 185 P HA 0.008 nan 4.420 nan 0.000 0.271 185 P C -0.037 177.293 177.300 0.050 0.000 1.244 185 P CA -0.363 62.753 63.100 0.027 0.000 0.793 185 P CB 0.543 32.228 31.700 -0.025 0.000 0.984 186 M N 2.312 121.959 119.600 0.078 0.000 2.408 186 M HA 0.043 4.535 4.480 0.020 0.000 0.363 186 M C -1.758 174.622 176.300 0.134 0.000 1.636 186 M CA -0.931 54.449 55.300 0.134 0.000 1.029 186 M CB -0.969 31.708 32.600 0.129 0.000 2.068 186 M HN 0.262 nan 8.290 nan 0.000 0.466 187 P HA 0.163 nan 4.420 nan 0.000 0.272 187 P C -0.368 177.078 177.300 0.244 0.000 1.230 187 P CA -0.204 62.970 63.100 0.124 0.000 0.788 187 P CB 0.248 31.955 31.700 0.010 0.000 0.949 188 T N -1.379 113.269 114.554 0.156 0.000 2.912 188 T HA 0.675 5.037 4.350 0.020 0.000 0.280 188 T C -0.062 174.769 174.700 0.218 0.000 0.989 188 T CA -0.830 61.370 62.100 0.166 0.000 0.995 188 T CB 1.080 70.000 68.868 0.086 0.000 1.077 188 T HN 0.514 nan 8.240 nan 0.000 0.531 189 M N 0.757 120.476 119.600 0.199 0.000 2.386 189 M HA 0.596 5.088 4.480 0.020 0.000 0.293 189 M C -1.511 174.859 176.300 0.116 0.000 1.120 189 M CA -0.674 54.734 55.300 0.179 0.000 0.909 189 M CB 2.006 34.800 32.600 0.323 0.000 1.661 189 M HN 0.756 nan 8.290 nan 0.000 0.452 190 R N 2.517 123.027 120.500 0.016 0.000 2.807 190 R HA 0.640 4.992 4.340 0.020 0.000 0.276 190 R C -2.131 174.144 176.300 -0.041 0.000 0.979 190 R CA -0.437 55.715 56.100 0.087 0.000 0.928 190 R CB 2.042 32.397 30.300 0.092 0.000 1.191 190 R HN 0.672 nan 8.270 nan 0.000 0.471 191 W N 2.498 123.930 121.300 0.221 0.000 2.702 191 W HA 0.536 5.208 4.660 0.020 0.000 0.331 191 W C -0.833 175.803 176.519 0.196 0.000 1.049 191 W CA -0.475 57.001 57.345 0.219 0.000 1.230 191 W CB 1.286 30.909 29.460 0.272 0.000 1.408 191 W HN 0.121 nan 8.180 nan 0.000 0.492 192 L N 2.928 124.341 121.223 0.317 0.000 2.342 192 L HA 0.591 4.943 4.340 0.020 0.000 0.271 192 L C -0.204 176.610 176.870 -0.093 0.000 1.008 192 L CA -1.338 53.580 54.840 0.131 0.000 0.818 192 L CB 1.940 44.019 42.059 0.033 0.000 1.296 192 L HN 0.292 nan 8.230 nan 0.000 0.427 193 K N 2.889 123.125 120.400 -0.273 0.000 2.425 193 K HA 0.269 4.601 4.320 0.020 0.000 0.259 193 K C -0.580 175.752 176.600 -0.447 0.000 0.978 193 K CA -0.446 55.427 56.287 -0.690 0.000 0.883 193 K CB 0.618 32.560 32.500 -0.930 0.000 1.110 193 K HN 0.656 nan 8.250 nan 0.000 0.436 194 N N 3.316 121.748 118.700 -0.446 0.000 2.738 194 N HA -0.196 4.556 4.740 0.020 0.000 0.249 194 N C 0.530 175.930 175.510 -0.183 0.000 1.047 194 N CA 1.389 54.269 53.050 -0.284 0.000 0.707 194 N CB -1.423 36.911 38.487 -0.255 0.000 0.937 194 N HN 1.109 nan 8.380 nan 0.000 0.545 195 G N -2.782 105.925 108.800 -0.155 0.000 2.196 195 G HA2 -0.248 3.724 3.960 0.020 0.000 0.268 195 G HA3 -0.248 3.724 3.960 0.020 0.000 0.268 195 G C 0.234 175.101 174.900 -0.055 0.000 0.975 195 G CA 1.857 46.903 45.100 -0.090 0.000 0.648 195 G HN 1.074 nan 8.290 nan 0.000 0.538 196 K N 0.215 120.576 120.400 -0.065 0.000 2.281 196 K HA 0.859 5.191 4.320 0.020 0.000 0.242 196 K C 0.220 176.851 176.600 0.051 0.000 0.971 196 K CA 0.156 56.435 56.287 -0.014 0.000 0.834 196 K CB 0.853 33.328 32.500 -0.043 0.000 1.181 196 K HN 0.788 nan 8.250 nan 0.000 0.435 197 E N 0.589 120.864 120.200 0.125 0.000 2.502 197 E HA 0.033 4.395 4.350 0.020 0.000 0.261 197 E C -1.067 175.768 176.600 0.391 0.000 0.974 197 E CA 0.089 56.632 56.400 0.238 0.000 0.936 197 E CB 0.067 29.904 29.700 0.227 0.000 0.926 197 E HN 0.489 nan 8.360 nan 0.000 0.459 198 F N 4.817 124.925 119.950 0.264 0.000 2.334 198 F HA 0.315 4.855 4.527 0.020 0.000 0.367 198 F C -0.202 175.915 175.800 0.530 0.000 1.115 198 F CA -0.985 57.236 58.000 0.369 0.000 1.116 198 F CB 0.478 39.568 39.000 0.151 0.000 1.230 198 F HN 0.309 nan 8.300 nan 0.000 0.484 199 K N 4.297 125.073 120.400 0.628 0.000 2.118 199 K HA 0.191 4.523 4.320 0.020 0.000 0.254 199 K C 0.785 177.299 176.600 -0.142 0.000 0.961 199 K CA -0.912 55.370 56.287 -0.009 0.000 0.876 199 K CB 1.521 33.791 32.500 -0.384 0.000 1.077 199 K HN 0.589 nan 8.250 nan 0.000 0.440 200 Q N 1.358 121.038 119.800 -0.199 0.000 2.297 200 Q HA -0.191 4.161 4.340 0.020 0.000 0.208 200 Q C 1.161 177.068 176.000 -0.155 0.000 0.981 200 Q CA 1.404 57.052 55.803 -0.259 0.000 0.876 200 Q CB 0.135 28.692 28.738 -0.303 0.000 0.921 200 Q HN 0.628 nan 8.270 nan 0.000 0.446 201 E N -0.769 119.311 120.200 -0.200 0.000 2.489 201 E HA -0.097 4.265 4.350 0.020 0.000 0.193 201 E C 0.864 177.450 176.600 -0.024 0.000 1.057 201 E CA 0.246 56.574 56.400 -0.120 0.000 0.866 201 E CB -0.154 29.468 29.700 -0.130 0.000 0.916 201 E HN 0.405 nan 8.360 nan 0.000 0.500 202 H N 2.080 121.237 119.070 0.146 0.000 2.559 202 H HA 0.117 4.685 4.556 0.020 0.000 0.273 202 H C 0.572 176.047 175.328 0.245 0.000 1.000 202 H CA 0.879 57.068 56.048 0.234 0.000 1.195 202 H CB 0.112 30.125 29.762 0.418 0.000 1.368 202 H HN 0.301 nan 8.280 nan 0.000 0.592 203 R N -0.489 120.181 120.500 0.283 0.000 2.594 203 R HA 0.228 4.580 4.340 0.020 0.000 0.265 203 R C -1.201 175.174 176.300 0.126 0.000 1.070 203 R CA -0.830 55.405 56.100 0.226 0.000 0.909 203 R CB 1.047 31.527 30.300 0.301 0.000 1.243 203 R HN -0.253 nan 8.270 nan 0.000 0.455 204 I N 2.603 123.230 120.570 0.095 0.000 2.826 204 I HA 0.064 4.246 4.170 0.020 0.000 0.295 204 I C 1.587 177.729 176.117 0.040 0.000 1.213 204 I CA 1.939 63.271 61.300 0.054 0.000 1.436 204 I CB -0.098 37.930 38.000 0.047 0.000 1.348 204 I HN 1.118 nan 8.210 nan 0.000 0.570 205 G N 4.093 112.899 108.800 0.009 0.000 2.225 205 G HA2 -0.115 3.857 3.960 0.020 0.000 0.254 205 G HA3 -0.115 3.857 3.960 0.020 0.000 0.254 205 G C 0.866 175.746 174.900 -0.033 0.000 0.988 205 G CA 0.379 45.473 45.100 -0.011 0.000 0.625 205 G HN 1.596 nan 8.290 nan 0.000 0.527 206 G N -0.561 108.229 108.800 -0.016 0.000 2.578 206 G HA2 0.264 4.236 3.960 0.020 0.000 0.275 206 G HA3 0.264 4.236 3.960 0.020 0.000 0.275 206 G C 0.067 174.970 174.900 0.006 0.000 1.271 206 G CA 1.261 46.322 45.100 -0.066 0.000 0.941 206 G HN 2.314 nan 8.290 nan 0.000 0.564 207 Y N -2.243 117.942 120.300 -0.192 0.000 2.689 207 Y HA 0.865 5.427 4.550 0.021 0.000 0.333 207 Y C -0.323 175.486 175.900 -0.151 0.000 1.190 207 Y CA -1.349 56.650 58.100 -0.169 0.000 1.063 207 Y CB 0.924 39.255 38.460 -0.214 0.000 1.294 207 Y HN 0.691 nan 8.280 nan 0.000 0.466 208 K N 0.991 121.388 120.400 -0.004 0.000 2.328 208 K HA 0.807 5.139 4.320 0.020 0.000 0.246 208 K C -1.809 174.814 176.600 0.037 0.000 0.955 208 K CA -1.216 55.031 56.287 -0.068 0.000 0.817 208 K CB 3.023 35.487 32.500 -0.061 0.000 1.208 208 K HN 0.511 nan 8.250 nan 0.000 0.432 209 V N 1.989 121.912 119.914 0.015 0.000 2.577 209 V HA 0.332 4.464 4.120 0.020 0.000 0.303 209 V C -0.963 175.143 176.094 0.020 0.000 1.042 209 V CA -0.788 61.554 62.300 0.069 0.000 0.872 209 V CB 1.658 33.586 31.823 0.175 0.000 0.998 209 V HN 0.576 nan 8.190 nan 0.000 0.423 210 R N 3.904 124.415 120.500 0.018 0.000 2.471 210 R HA 0.405 4.757 4.340 0.020 0.000 0.292 210 R C 1.199 177.425 176.300 -0.123 0.000 1.192 210 R CA -0.196 55.863 56.100 -0.068 0.000 1.257 210 R CB -0.355 29.910 30.300 -0.059 0.000 1.130 210 R HN 0.691 nan 8.270 nan 0.000 0.558 211 N N 2.006 120.607 118.700 -0.165 0.000 2.091 211 N HA -0.261 4.491 4.740 0.020 0.000 0.193 211 N C 0.673 175.846 175.510 -0.562 0.000 1.021 211 N CA 1.648 54.507 53.050 -0.317 0.000 0.862 211 N CB 0.163 38.485 38.487 -0.274 0.000 1.018 211 N HN 0.515 nan 8.380 nan 0.000 0.429 212 Q N 0.187 119.712 119.800 -0.458 0.000 2.197 212 Q HA -0.113 4.239 4.340 0.020 0.000 0.207 212 Q C 0.851 176.647 176.000 -0.340 0.000 0.984 212 Q CA 1.309 56.833 55.803 -0.465 0.000 0.869 212 Q CB -0.235 28.187 28.738 -0.528 0.000 0.906 212 Q HN 0.608 nan 8.270 nan 0.000 0.426 213 H N -3.104 115.906 119.070 -0.100 0.000 2.592 213 H HA 0.111 4.679 4.556 0.020 0.000 0.279 213 H C -0.577 174.926 175.328 0.292 0.000 1.089 213 H CA -0.661 55.451 56.048 0.108 0.000 1.150 213 H CB -0.464 29.366 29.762 0.112 0.000 1.575 213 H HN 0.280 nan 8.280 nan 0.000 0.547 214 W N 2.190 123.645 121.300 0.259 0.000 6.170 214 W HA -0.233 4.438 4.660 0.018 0.000 0.394 214 W C 0.194 176.982 176.519 0.449 0.000 1.480 214 W CA 0.771 58.307 57.345 0.319 0.000 1.027 214 W CB -2.442 27.183 29.460 0.276 0.000 2.638 214 W HN 0.218 nan 8.180 nan 0.000 1.547 215 S N -0.599 115.399 115.700 0.497 0.000 2.607 215 S HA 0.870 5.352 4.470 0.020 0.000 0.303 215 S C -0.936 173.771 174.600 0.178 0.000 1.086 215 S CA -1.289 57.151 58.200 0.400 0.000 0.995 215 S CB 2.680 66.023 63.200 0.238 0.000 1.084 215 S HN 0.446 nan 8.310 nan 0.000 0.507 216 L N 1.618 122.725 121.223 -0.194 0.000 2.356 216 L HA 0.717 5.069 4.340 0.020 0.000 0.277 216 L C -1.565 175.116 176.870 -0.315 0.000 0.996 216 L CA -0.706 53.795 54.840 -0.565 0.000 0.822 216 L CB 1.010 42.127 42.059 -1.570 0.000 1.256 216 L HN 0.835 nan 8.230 nan 0.000 0.413 217 I N 5.915 126.390 120.570 -0.158 0.000 2.418 217 I HA 0.458 4.640 4.170 0.020 0.000 0.287 217 I C -0.638 175.439 176.117 -0.067 0.000 1.008 217 I CA -0.325 60.895 61.300 -0.134 0.000 1.104 217 I CB 1.774 39.728 38.000 -0.076 0.000 1.264 217 I HN 0.585 nan 8.210 nan 0.000 0.438 218 M N 5.810 125.334 119.600 -0.127 0.000 2.190 218 M HA 0.409 4.901 4.480 0.020 0.000 0.312 218 M C -0.806 175.451 176.300 -0.071 0.000 0.990 218 M CA -0.480 54.788 55.300 -0.052 0.000 0.927 218 M CB 1.886 34.444 32.600 -0.071 0.000 1.571 218 M HN 0.445 nan 8.290 nan 0.000 0.427 219 E N 0.898 121.080 120.200 -0.030 0.000 2.242 219 E HA 0.319 4.681 4.350 0.020 0.000 0.275 219 E C 0.024 176.615 176.600 -0.015 0.000 1.002 219 E CA -0.524 55.856 56.400 -0.033 0.000 0.841 219 E CB 1.470 31.154 29.700 -0.027 0.000 1.109 219 E HN 0.703 nan 8.360 nan 0.000 0.394 220 S N 0.894 116.582 115.700 -0.019 0.000 3.524 220 S HA -0.159 4.323 4.470 0.020 0.000 0.377 220 S C 0.074 174.679 174.600 0.009 0.000 0.949 220 S CA 0.008 58.205 58.200 -0.004 0.000 1.264 220 S CB -1.671 61.531 63.200 0.003 0.000 0.918 220 S HN 0.516 nan 8.310 nan 0.000 0.517 221 V N 0.885 120.798 119.914 -0.000 0.000 2.999 221 V HA 0.709 4.841 4.120 0.020 0.000 0.307 221 V C 0.883 176.999 176.094 0.036 0.000 1.084 221 V CA 0.171 62.482 62.300 0.018 0.000 1.155 221 V CB 1.186 33.007 31.823 -0.003 0.000 0.975 221 V HN 1.210 nan 8.190 nan 0.000 0.490 222 V N -0.809 119.138 119.914 0.056 0.000 3.160 222 V HA 0.605 4.737 4.120 0.020 0.000 0.310 222 V C -2.098 174.038 176.094 0.070 0.000 1.181 222 V CA -2.022 60.314 62.300 0.060 0.000 1.047 222 V CB 1.197 33.057 31.823 0.062 0.000 1.068 222 V HN 0.561 nan 8.190 nan 0.000 0.441 223 P HA -0.167 nan 4.420 nan 0.000 0.216 223 P C 1.773 179.116 177.300 0.071 0.000 1.154 223 P CA 2.575 65.714 63.100 0.065 0.000 0.865 223 P CB -0.011 31.722 31.700 0.056 0.000 0.789 224 S N -1.675 114.068 115.700 0.072 0.000 2.500 224 S HA -0.134 4.348 4.470 0.020 0.000 0.239 224 S C 1.425 176.086 174.600 0.102 0.000 0.989 224 S CA 1.064 59.310 58.200 0.077 0.000 0.951 224 S CB -0.988 62.259 63.200 0.077 0.000 0.759 224 S HN 0.158 nan 8.310 nan 0.000 0.523 225 D N 1.433 121.908 120.400 0.126 0.000 2.347 225 D HA 0.059 4.711 4.640 0.020 0.000 0.215 225 D C 0.708 177.137 176.300 0.216 0.000 0.976 225 D CA 0.353 54.466 54.000 0.188 0.000 0.884 225 D CB -0.080 40.819 40.800 0.166 0.000 0.915 225 D HN 0.553 nan 8.370 nan 0.000 0.526 226 K N 0.675 121.159 120.400 0.139 0.000 2.527 226 K HA 0.218 4.550 4.320 0.020 0.000 0.278 226 K C 0.396 177.035 176.600 0.064 0.000 0.981 226 K CA 0.529 56.889 56.287 0.121 0.000 1.009 226 K CB 0.366 32.910 32.500 0.073 0.000 0.895 226 K HN 0.146 nan 8.250 nan 0.000 0.493 227 G N 2.058 110.881 108.800 0.039 0.000 2.369 227 G HA2 -0.043 3.929 3.960 0.020 0.000 0.293 227 G HA3 -0.043 3.929 3.960 0.020 0.000 0.293 227 G C -1.773 172.978 174.900 -0.249 0.000 1.301 227 G CA -0.973 44.034 45.100 -0.154 0.000 0.913 227 G HN 0.597 nan 8.290 nan 0.000 0.540 228 N N -0.107 118.341 118.700 -0.420 0.000 2.438 228 N HA 0.578 5.330 4.740 0.020 0.000 0.282 228 N C -1.472 173.621 175.510 -0.695 0.000 1.037 228 N CA -0.014 52.804 53.050 -0.387 0.000 0.942 228 N CB 1.342 39.676 38.487 -0.255 0.000 1.136 228 N HN 0.407 nan 8.380 nan 0.000 0.481 229 Y N 0.167 120.303 120.300 -0.272 0.000 2.328 229 Y HA 0.329 4.889 4.550 0.017 0.000 0.336 229 Y C 0.370 176.215 175.900 -0.092 0.000 0.960 229 Y CA -0.555 57.406 58.100 -0.230 0.000 1.134 229 Y CB 1.735 39.959 38.460 -0.393 0.000 1.166 229 Y HN 0.232 nan 8.280 nan 0.000 0.464 230 T N 3.123 117.731 114.554 0.090 0.000 2.807 230 T HA 0.420 4.782 4.350 0.020 0.000 0.279 230 T C -0.656 174.004 174.700 -0.067 0.000 0.993 230 T CA -0.714 61.375 62.100 -0.019 0.000 0.970 230 T CB 0.322 69.139 68.868 -0.086 0.000 0.950 230 T HN 0.777 nan 8.240 nan 0.000 0.441 231 c N 2.035 120.433 118.600 -0.336 0.000 2.319 231 c HA 0.878 5.460 4.570 0.020 0.000 0.335 231 c C -0.093 173.843 174.090 -0.257 0.000 1.274 231 c CA -0.844 55.028 56.329 -0.762 0.000 1.806 231 c CB -0.588 41.269 42.510 -1.089 0.000 2.329 231 c HN 0.626 nan 8.230 nan 0.000 0.524 232 V N 5.067 124.855 119.914 -0.210 0.000 2.376 232 V HA 0.462 4.594 4.120 0.020 0.000 0.287 232 V C -0.019 176.059 176.094 -0.027 0.000 1.015 232 V CA -0.180 62.087 62.300 -0.055 0.000 0.834 232 V CB 1.192 32.995 31.823 -0.032 0.000 1.001 232 V HN 0.880 nan 8.190 nan 0.000 0.428 233 V N 5.558 125.463 119.914 -0.015 0.000 2.483 233 V HA 0.744 4.876 4.120 0.020 0.000 0.295 233 V C -0.097 175.941 176.094 -0.093 0.000 1.035 233 V CA -0.414 61.857 62.300 -0.047 0.000 0.896 233 V CB 1.664 33.376 31.823 -0.186 0.000 0.986 233 V HN 1.065 nan 8.190 nan 0.000 0.447 234 E N 3.314 123.487 120.200 -0.045 0.000 2.416 234 E HA 0.643 5.005 4.350 0.020 0.000 0.280 234 E C -1.640 174.937 176.600 -0.039 0.000 1.055 234 E CA -1.044 55.323 56.400 -0.055 0.000 0.825 234 E CB 2.384 32.061 29.700 -0.038 0.000 1.312 234 E HN 0.693 nan 8.360 nan 0.000 0.452 235 N N -1.101 117.560 118.700 -0.065 0.000 3.243 235 N HA 0.066 4.818 4.740 0.020 0.000 0.280 235 N C 0.045 175.455 175.510 -0.166 0.000 1.545 235 N CA -0.365 52.618 53.050 -0.111 0.000 0.854 235 N CB 0.273 38.687 38.487 -0.121 0.000 1.612 235 N HN 0.701 nan 8.380 nan 0.000 0.577 236 E N -1.172 118.833 120.200 -0.324 0.000 2.463 236 E HA -0.155 4.207 4.350 0.020 0.000 0.201 236 E C 0.019 176.505 176.600 -0.190 0.000 1.045 236 E CA 1.058 57.261 56.400 -0.328 0.000 0.872 236 E CB -0.553 28.882 29.700 -0.440 0.000 0.797 236 E HN 0.686 nan 8.360 nan 0.000 0.538 237 Y N 0.388 120.678 120.300 -0.016 0.000 2.467 237 Y HA 0.417 4.978 4.550 0.020 0.000 0.250 237 Y C 0.935 176.813 175.900 -0.037 0.000 1.155 237 Y CA -0.499 57.586 58.100 -0.024 0.000 1.249 237 Y CB 1.419 39.864 38.460 -0.024 0.000 1.146 237 Y HN 0.183 nan 8.280 nan 0.000 0.524 238 G N -0.345 108.495 108.800 0.067 0.000 2.321 238 G HA2 0.305 4.277 3.960 0.020 0.000 0.298 238 G HA3 0.305 4.277 3.960 0.020 0.000 0.298 238 G C -1.838 173.039 174.900 -0.038 0.000 1.385 238 G CA -0.717 44.389 45.100 0.010 0.000 0.856 238 G HN -0.146 nan 8.290 nan 0.000 0.584 239 S N -0.591 115.077 115.700 -0.055 0.000 2.668 239 S HA 0.727 5.209 4.470 0.020 0.000 0.277 239 S C -0.566 173.981 174.600 -0.088 0.000 1.170 239 S CA -0.461 57.696 58.200 -0.071 0.000 0.994 239 S CB 0.444 63.621 63.200 -0.038 0.000 1.051 239 S HN 1.437 nan 8.310 nan 0.000 0.484 240 I N 2.858 123.342 120.570 -0.143 0.000 2.828 240 I HA 0.727 4.909 4.170 0.020 0.000 0.302 240 I C -0.914 175.217 176.117 0.023 0.000 1.101 240 I CA -0.886 60.343 61.300 -0.119 0.000 1.031 240 I CB 2.405 40.202 38.000 -0.338 0.000 1.231 240 I HN 0.693 nan 8.210 nan 0.000 0.427 241 N N 1.977 120.787 118.700 0.184 0.000 2.455 241 N HA 0.494 5.246 4.740 0.020 0.000 0.278 241 N C -1.746 173.951 175.510 0.313 0.000 1.291 241 N CA -0.607 52.586 53.050 0.237 0.000 0.780 241 N CB 2.505 41.029 38.487 0.062 0.000 1.520 241 N HN 0.902 nan 8.380 nan 0.000 0.486 242 H N -0.906 118.152 119.070 -0.020 0.000 2.974 242 H HA 0.498 5.066 4.556 0.019 0.000 0.366 242 H C -1.585 173.539 175.328 -0.340 0.000 1.155 242 H CA -0.034 55.857 56.048 -0.261 0.000 1.186 242 H CB 2.042 31.441 29.762 -0.604 0.000 1.799 242 H HN 0.579 nan 8.280 nan 0.000 0.541 243 T N 4.563 118.570 114.554 -0.913 0.000 2.829 243 T HA 0.378 4.740 4.350 0.020 0.000 0.280 243 T C -1.103 173.091 174.700 -0.845 0.000 0.999 243 T CA -0.454 61.244 62.100 -0.669 0.000 0.983 243 T CB 0.474 69.133 68.868 -0.348 0.000 0.968 243 T HN 0.393 nan 8.240 nan 0.000 0.446 244 Y N 0.044 120.080 120.300 -0.440 0.000 2.468 244 Y HA 0.581 5.143 4.550 0.019 0.000 0.342 244 Y C 1.032 176.777 175.900 -0.259 0.000 1.021 244 Y CA -0.919 56.950 58.100 -0.386 0.000 1.079 244 Y CB 1.147 39.162 38.460 -0.742 0.000 1.226 244 Y HN 0.893 nan 8.280 nan 0.000 0.460 245 H N 2.318 121.450 119.070 0.103 0.000 2.466 245 H HA 0.703 5.271 4.556 0.020 0.000 0.338 245 H C -1.668 173.798 175.328 0.229 0.000 1.091 245 H CA -0.987 55.123 56.048 0.103 0.000 1.207 245 H CB 1.661 31.466 29.762 0.073 0.000 1.466 245 H HN 0.595 nan 8.280 nan 0.000 0.493 246 L N 3.011 124.401 121.223 0.278 0.000 2.317 246 L HA 0.624 4.976 4.340 0.020 0.000 0.281 246 L C -0.949 176.051 176.870 0.217 0.000 1.024 246 L CA -0.650 54.393 54.840 0.339 0.000 0.810 246 L CB 2.127 44.448 42.059 0.437 0.000 1.240 246 L HN 0.806 nan 8.230 nan 0.000 0.427 247 D N 3.149 123.655 120.400 0.177 0.000 2.863 247 D HA 0.464 5.116 4.640 0.020 0.000 0.245 247 D C -1.510 174.850 176.300 0.099 0.000 1.211 247 D CA -0.063 54.009 54.000 0.120 0.000 0.888 247 D CB 2.390 43.249 40.800 0.099 0.000 1.483 247 D HN 0.329 nan 8.370 nan 0.000 0.533 248 V N 2.895 122.859 119.914 0.083 0.000 2.435 248 V HA 0.556 4.688 4.120 0.020 0.000 0.290 248 V C 0.049 176.181 176.094 0.062 0.000 1.030 248 V CA -0.769 61.572 62.300 0.067 0.000 0.881 248 V CB 1.862 33.724 31.823 0.066 0.000 0.983 248 V HN 0.362 nan 8.190 nan 0.000 0.445 249 V N 3.895 123.843 119.914 0.057 0.000 2.487 249 V HA 0.404 4.536 4.120 0.020 0.000 0.298 249 V C -0.156 175.980 176.094 0.069 0.000 1.028 249 V CA -0.740 61.597 62.300 0.061 0.000 0.860 249 V CB 1.831 33.687 31.823 0.055 0.000 0.991 249 V HN 0.930 nan 8.190 nan 0.000 0.427 250 E N 4.309 124.560 120.200 0.085 0.000 2.229 250 E HA 0.439 4.801 4.350 0.020 0.000 0.283 250 E C -0.488 176.198 176.600 0.142 0.000 1.030 250 E CA -0.760 55.705 56.400 0.108 0.000 0.836 250 E CB 1.093 30.864 29.700 0.119 0.000 1.068 250 E HN 0.379 nan 8.360 nan 0.000 0.401 251 R N 1.687 122.270 120.500 0.137 0.000 2.532 251 R HA 0.294 4.646 4.340 0.020 0.000 0.272 251 R C -0.775 175.688 176.300 0.273 0.000 1.032 251 R CA -0.697 55.501 56.100 0.163 0.000 1.089 251 R CB 0.394 30.745 30.300 0.085 0.000 1.098 251 R HN 0.652 nan 8.270 nan 0.000 0.526 252 W N 4.628 125.987 121.300 0.097 0.000 2.237 252 W HA 0.355 5.015 4.660 0.001 0.000 0.289 252 W C -2.079 174.526 176.519 0.143 0.000 0.988 252 W CA -2.216 55.239 57.345 0.183 0.000 1.671 252 W CB 1.032 30.654 29.460 0.269 0.000 1.746 252 W HN 0.385 nan 8.180 nan 0.000 0.380 253 P HA 0.009 nan 4.420 nan 0.000 0.238 253 P C -0.754 176.023 177.300 -0.872 0.000 1.729 253 P CA 0.924 63.752 63.100 -0.453 0.000 1.055 253 P CB -0.167 31.335 31.700 -0.329 0.000 1.980 254 H N 0.104 118.654 119.070 -0.866 0.000 2.865 254 H HA 0.416 4.982 4.556 0.017 0.000 0.372 254 H C 0.801 175.852 175.328 -0.462 0.000 1.173 254 H CA -0.916 54.624 56.048 -0.847 0.000 1.147 254 H CB 1.703 30.561 29.762 -1.505 0.000 1.805 254 H HN 0.157 nan 8.280 nan 0.000 0.553 255 R N 1.149 121.586 120.500 -0.106 0.000 2.774 255 R HA 0.276 4.628 4.340 0.020 0.000 0.269 255 R C -2.582 173.783 176.300 0.108 0.000 1.068 255 R CA -1.595 54.501 56.100 -0.006 0.000 1.180 255 R CB -0.427 29.875 30.300 0.003 0.000 1.077 255 R HN 0.251 nan 8.270 nan 0.000 0.513 256 P HA -0.047 nan 4.420 nan 0.000 0.265 256 P C -0.662 176.752 177.300 0.190 0.000 1.187 256 P CA 0.294 63.510 63.100 0.193 0.000 0.766 256 P CB 0.421 32.166 31.700 0.074 0.000 0.820 257 I N 3.188 123.911 120.570 0.255 0.000 2.436 257 I HA 0.336 4.518 4.170 0.020 0.000 0.289 257 I C -1.072 175.061 176.117 0.027 0.000 1.010 257 I CA -1.002 60.392 61.300 0.157 0.000 1.098 257 I CB 0.759 38.921 38.000 0.270 0.000 1.266 257 I HN 0.116 nan 8.210 nan 0.000 0.434 258 L N 5.988 127.141 121.223 -0.116 0.000 2.352 258 L HA 0.461 4.813 4.340 0.020 0.000 0.269 258 L C -0.018 176.868 176.870 0.028 0.000 1.034 258 L CA -0.807 53.933 54.840 -0.166 0.000 0.806 258 L CB 1.372 43.084 42.059 -0.579 0.000 1.244 258 L HN 0.620 nan 8.230 nan 0.000 0.447 259 Q N 1.600 121.448 119.800 0.079 0.000 2.313 259 Q HA 0.375 4.727 4.340 0.020 0.000 0.266 259 Q C -0.246 175.878 176.000 0.207 0.000 0.989 259 Q CA -0.528 55.345 55.803 0.117 0.000 0.890 259 Q CB 1.393 30.175 28.738 0.074 0.000 1.200 259 Q HN 0.722 nan 8.270 nan 0.000 0.396 260 A N 3.266 126.166 122.820 0.133 0.000 2.540 260 A HA 0.414 4.746 4.320 0.020 0.000 0.239 260 A C 1.197 178.788 177.584 0.011 0.000 1.061 260 A CA 0.666 52.721 52.037 0.031 0.000 0.758 260 A CB -0.454 18.541 19.000 -0.008 0.000 0.991 260 A HN 1.393 nan 8.150 nan 0.000 0.502 261 G N 0.734 109.504 108.800 -0.050 0.000 2.241 261 G HA2 -0.183 3.789 3.960 0.020 0.000 0.244 261 G HA3 -0.183 3.789 3.960 0.020 0.000 0.244 261 G C 0.019 174.956 174.900 0.061 0.000 0.998 261 G CA 0.303 45.403 45.100 -0.001 0.000 0.621 261 G HN 0.952 nan 8.290 nan 0.000 0.519 262 L N 2.197 123.493 121.223 0.121 0.000 2.346 262 L HA 0.529 4.881 4.340 0.020 0.000 0.276 262 L C -2.033 174.980 176.870 0.238 0.000 1.006 262 L CA -2.366 52.581 54.840 0.178 0.000 0.817 262 L CB 2.174 44.336 42.059 0.171 0.000 1.272 262 L HN -0.059 nan 8.230 nan 0.000 0.421 263 P HA 0.186 nan 4.420 nan 0.000 0.274 263 P C -0.884 176.521 177.300 0.175 0.000 1.231 263 P CA -0.326 62.929 63.100 0.259 0.000 0.790 263 P CB 1.407 33.304 31.700 0.328 0.000 0.951 264 A N 2.863 125.823 122.820 0.233 0.000 2.293 264 A HA 0.314 4.646 4.320 0.020 0.000 0.302 264 A C 0.476 178.222 177.584 0.269 0.000 1.119 264 A CA -0.645 51.506 52.037 0.190 0.000 0.823 264 A CB -0.133 18.957 19.000 0.150 0.000 1.097 264 A HN 0.531 nan 8.150 nan 0.000 0.491 265 N N 0.029 118.851 118.700 0.204 0.000 2.416 265 N HA 0.404 5.156 4.740 0.020 0.000 0.246 265 N C -0.167 175.506 175.510 0.272 0.000 1.260 265 N CA 0.932 54.138 53.050 0.259 0.000 0.897 265 N CB 1.031 39.632 38.487 0.191 0.000 1.110 265 N HN 0.842 nan 8.380 nan 0.000 0.439 266 A N 0.229 123.230 122.820 0.301 0.000 2.475 266 A HA 0.611 4.943 4.320 0.020 0.000 0.301 266 A C -0.617 177.021 177.584 0.089 0.000 1.059 266 A CA -0.601 51.506 52.037 0.116 0.000 0.710 266 A CB 1.608 20.545 19.000 -0.105 0.000 1.288 266 A HN 0.479 nan 8.150 nan 0.000 0.408 267 S N 0.022 115.736 115.700 0.023 0.000 2.548 267 S HA 0.895 5.377 4.470 0.020 0.000 0.286 267 S C -0.728 173.863 174.600 -0.015 0.000 1.098 267 S CA 0.182 58.396 58.200 0.023 0.000 0.930 267 S CB 1.859 65.078 63.200 0.032 0.000 1.070 267 S HN 1.783 nan 8.310 nan 0.000 0.480 268 T N 1.221 115.767 114.554 -0.012 0.000 2.907 268 T HA 0.531 4.893 4.350 0.020 0.000 0.344 268 T C -0.960 173.744 174.700 0.007 0.000 1.675 268 T CA 0.080 62.171 62.100 -0.014 0.000 1.076 268 T CB 0.405 69.249 68.868 -0.040 0.000 1.483 268 T HN 1.286 nan 8.240 nan 0.000 0.487 269 V N 3.851 123.780 119.914 0.026 0.000 2.686 269 V HA 0.734 4.866 4.120 0.020 0.000 0.295 269 V C 1.094 177.234 176.094 0.077 0.000 1.057 269 V CA -0.437 61.902 62.300 0.065 0.000 1.012 269 V CB 0.778 32.637 31.823 0.061 0.000 1.006 269 V HN 0.929 nan 8.190 nan 0.000 0.477 270 V N 4.300 124.300 119.914 0.144 0.000 2.975 270 V HA 0.347 4.479 4.120 0.020 0.000 0.300 270 V C 1.873 178.017 176.094 0.083 0.000 1.186 270 V CA 1.906 64.297 62.300 0.151 0.000 1.311 270 V CB 0.185 32.138 31.823 0.217 0.000 0.917 270 V HN 2.317 nan 8.190 nan 0.000 0.512 271 G N 2.490 111.330 108.800 0.066 0.000 2.234 271 G HA2 -0.167 3.805 3.960 0.020 0.000 0.260 271 G HA3 -0.167 3.805 3.960 0.020 0.000 0.260 271 G C 0.589 175.501 174.900 0.020 0.000 0.987 271 G CA 0.244 45.367 45.100 0.038 0.000 0.625 271 G HN 1.519 nan 8.290 nan 0.000 0.532 272 G N -0.439 108.371 108.800 0.016 0.000 2.572 272 G HA2 0.502 4.474 3.960 0.020 0.000 0.261 272 G HA3 0.502 4.474 3.960 0.020 0.000 0.261 272 G C -0.651 174.235 174.900 -0.024 0.000 1.197 272 G CA 0.261 45.358 45.100 -0.005 0.000 0.870 272 G HN 0.214 nan 8.290 nan 0.000 0.548 273 D N -1.661 118.716 120.400 -0.038 0.000 2.268 273 D HA 0.630 5.282 4.640 0.020 0.000 0.249 273 D C -0.377 175.860 176.300 -0.106 0.000 1.008 273 D CA -0.025 53.942 54.000 -0.055 0.000 0.939 273 D CB 2.112 42.892 40.800 -0.034 0.000 1.170 273 D HN 0.251 nan 8.370 nan 0.000 0.468 274 V N 0.396 120.213 119.914 -0.163 0.000 3.167 274 V HA 0.535 4.667 4.120 0.020 0.000 0.293 274 V C -1.883 173.947 176.094 -0.441 0.000 1.379 274 V CA -0.566 61.546 62.300 -0.313 0.000 1.019 274 V CB 2.129 33.707 31.823 -0.408 0.000 1.115 274 V HN 0.775 nan 8.190 nan 0.000 0.442 275 E N 3.612 123.444 120.200 -0.613 0.000 2.408 275 E HA 0.716 5.078 4.350 0.020 0.000 0.275 275 E C -2.122 173.947 176.600 -0.886 0.000 0.935 275 E CA -0.757 55.209 56.400 -0.723 0.000 0.775 275 E CB 2.476 31.842 29.700 -0.556 0.000 1.277 275 E HN 0.342 nan 8.360 nan 0.000 0.455 276 F N 0.753 120.405 119.950 -0.497 0.000 2.536 276 F HA 0.413 4.952 4.527 0.019 0.000 0.322 276 F C -0.599 175.063 175.800 -0.229 0.000 1.144 276 F CA -0.964 56.827 58.000 -0.347 0.000 0.924 276 F CB 2.154 40.878 39.000 -0.460 0.000 1.181 276 F HN 0.302 nan 8.300 nan 0.000 0.438 277 V N 2.343 122.391 119.914 0.223 0.000 2.612 277 V HA 0.551 4.683 4.120 0.020 0.000 0.301 277 V C -0.618 175.715 176.094 0.400 0.000 1.046 277 V CA -0.715 61.729 62.300 0.241 0.000 0.946 277 V CB 1.935 33.828 31.823 0.116 0.000 1.003 277 V HN 0.920 nan 8.190 nan 0.000 0.459 278 c N 5.472 124.284 118.600 0.354 0.000 2.505 278 c HA 0.535 5.117 4.570 0.020 0.000 0.342 278 c C -0.755 173.393 174.090 0.097 0.000 1.121 278 c CA -1.007 55.439 56.329 0.194 0.000 1.306 278 c CB 0.817 43.330 42.510 0.005 0.000 1.897 278 c HN 0.828 nan 8.230 nan 0.000 0.446 279 K N 4.926 125.367 120.400 0.068 0.000 2.263 279 K HA 0.615 4.947 4.320 0.020 0.000 0.272 279 K C -0.586 176.023 176.600 0.016 0.000 1.033 279 K CA -0.230 56.086 56.287 0.047 0.000 0.884 279 K CB 1.682 34.215 32.500 0.055 0.000 1.107 279 K HN 0.583 nan 8.250 nan 0.000 0.460 280 V N 3.698 123.617 119.914 0.008 0.000 2.715 280 V HA 0.398 4.530 4.120 0.020 0.000 0.310 280 V C -1.047 175.073 176.094 0.042 0.000 1.054 280 V CA -1.012 61.288 62.300 -0.000 0.000 0.928 280 V CB 1.691 33.487 31.823 -0.045 0.000 1.007 280 V HN 0.652 nan 8.190 nan 0.000 0.437 281 Y N 2.616 122.871 120.300 -0.076 0.000 2.406 281 Y HA 0.738 5.305 4.550 0.028 0.000 0.340 281 Y C -0.266 175.601 175.900 -0.055 0.000 0.975 281 Y CA -0.121 57.897 58.100 -0.137 0.000 1.056 281 Y CB 2.041 40.331 38.460 -0.282 0.000 1.210 281 Y HN 0.696 nan 8.280 nan 0.000 0.448 282 S N 4.106 119.384 115.700 -0.702 0.000 2.558 282 S HA 0.201 4.683 4.470 0.020 0.000 0.277 282 S C -0.759 173.722 174.600 -0.199 0.000 1.143 282 S CA -0.575 57.567 58.200 -0.097 0.000 0.865 282 S CB 1.356 64.595 63.200 0.065 0.000 1.102 282 S HN 0.887 nan 8.310 nan 0.000 0.454 283 D N 2.592 123.119 120.400 0.211 0.000 2.255 283 D HA 0.296 4.947 4.640 0.020 0.000 0.224 283 D C 1.030 177.366 176.300 0.059 0.000 0.997 283 D CA 1.243 55.318 54.000 0.125 0.000 0.906 283 D CB -0.403 40.577 40.800 0.299 0.000 1.047 283 D HN 0.861 nan 8.370 nan 0.000 0.458 284 A N 0.763 123.630 122.820 0.078 0.000 2.531 284 A HA 0.067 4.399 4.320 0.020 0.000 0.236 284 A C 0.259 177.858 177.584 0.024 0.000 1.062 284 A CA 0.029 52.088 52.037 0.035 0.000 0.760 284 A CB -0.034 18.979 19.000 0.021 0.000 0.995 284 A HN 0.305 nan 8.150 nan 0.000 0.501 285 Q N 1.716 121.525 119.800 0.015 0.000 2.247 285 Q HA 0.229 4.581 4.340 0.020 0.000 0.288 285 Q C -2.035 173.983 176.000 0.029 0.000 1.079 285 Q CA -0.516 55.295 55.803 0.013 0.000 0.932 285 Q CB 0.369 29.118 28.738 0.018 0.000 1.133 285 Q HN 0.574 nan 8.270 nan 0.000 0.377 286 P HA 0.151 nan 4.420 nan 0.000 0.284 286 P C -1.337 175.998 177.300 0.059 0.000 1.258 286 P CA -0.374 62.746 63.100 0.034 0.000 0.824 286 P CB 1.083 32.782 31.700 -0.001 0.000 1.038 287 H N 2.872 121.932 119.070 -0.016 0.000 2.587 287 H HA 0.453 5.019 4.556 0.017 0.000 0.325 287 H C -0.921 174.385 175.328 -0.036 0.000 1.012 287 H CA -0.645 55.392 56.048 -0.018 0.000 1.213 287 H CB 0.607 30.361 29.762 -0.013 0.000 1.431 287 H HN 0.296 nan 8.280 nan 0.000 0.492 288 I N 5.172 125.436 120.570 -0.510 0.000 2.441 288 I HA 0.237 4.419 4.170 0.020 0.000 0.295 288 I C -0.454 175.399 176.117 -0.439 0.000 0.994 288 I CA -0.602 60.465 61.300 -0.387 0.000 1.144 288 I CB 1.916 39.755 38.000 -0.268 0.000 1.314 288 I HN 0.580 nan 8.210 nan 0.000 0.445 289 Q N 4.053 123.666 119.800 -0.312 0.000 2.418 289 Q HA 0.478 4.830 4.340 0.020 0.000 0.282 289 Q C -2.174 173.714 176.000 -0.188 0.000 1.044 289 Q CA -1.010 54.703 55.803 -0.149 0.000 0.813 289 Q CB 1.886 30.608 28.738 -0.027 0.000 1.428 289 Q HN 0.507 nan 8.270 nan 0.000 0.402 290 W N 1.947 123.237 121.300 -0.016 0.000 2.520 290 W HA 0.677 5.349 4.660 0.021 0.000 0.323 290 W C -0.615 175.873 176.519 -0.052 0.000 1.062 290 W CA -0.436 56.908 57.345 -0.002 0.000 1.215 290 W CB 1.397 30.890 29.460 0.055 0.000 1.340 290 W HN 0.478 nan 8.180 nan 0.000 0.516 291 I N 3.169 123.819 120.570 0.134 0.000 2.582 291 I HA 0.562 4.744 4.170 0.020 0.000 0.292 291 I C 0.004 175.988 176.117 -0.222 0.000 1.066 291 I CA -1.123 60.126 61.300 -0.085 0.000 1.053 291 I CB 1.395 39.269 38.000 -0.211 0.000 1.241 291 I HN 0.321 nan 8.210 nan 0.000 0.421 292 K N 4.118 124.321 120.400 -0.328 0.000 2.182 292 K HA 0.516 4.848 4.320 0.020 0.000 0.262 292 K C -0.660 175.674 176.600 -0.442 0.000 0.957 292 K CA -0.660 55.339 56.287 -0.481 0.000 0.842 292 K CB 0.795 32.964 32.500 -0.552 0.000 1.099 292 K HN 0.637 nan 8.250 nan 0.000 0.438 293 H N 1.048 119.960 119.070 -0.263 0.000 2.690 293 H HA 0.454 5.022 4.556 0.020 0.000 0.314 293 H C -0.326 174.901 175.328 -0.168 0.000 1.069 293 H CA -0.324 55.615 56.048 -0.180 0.000 1.436 293 H CB 1.114 30.781 29.762 -0.159 0.000 1.462 293 H HN 0.365 nan 8.280 nan 0.000 0.511 308 Y N 3.065 123.375 120.300 0.016 0.000 2.637 308 Y HA 0.529 5.091 4.550 0.020 0.000 0.350 308 Y C 0.252 176.126 175.900 -0.044 0.000 1.069 308 Y CA -0.554 57.540 58.100 -0.011 0.000 1.397 308 Y CB 0.073 38.530 38.460 -0.005 0.000 1.163 308 Y HN 0.383 nan 8.280 nan 0.000 0.527 309 L N 3.409 124.582 121.223 -0.083 0.000 2.342 309 L HA 0.710 5.062 4.340 0.020 0.000 0.271 309 L C -0.096 176.695 176.870 -0.132 0.000 1.008 309 L CA -1.280 53.464 54.840 -0.160 0.000 0.818 309 L CB 2.379 44.325 42.059 -0.188 0.000 1.296 309 L HN 0.660 nan 8.230 nan 0.000 0.427 310 K N 1.664 121.968 120.400 -0.160 0.000 2.507 310 K HA 0.493 4.825 4.320 0.020 0.000 0.252 310 K C -1.440 175.104 176.600 -0.094 0.000 0.943 310 K CA -0.627 55.594 56.287 -0.109 0.000 0.808 310 K CB 2.188 34.625 32.500 -0.104 0.000 1.142 310 K HN 0.459 nan 8.250 nan 0.000 0.426 311 V N 6.972 126.856 119.914 -0.050 0.000 2.415 311 V HA 0.046 4.178 4.120 0.020 0.000 0.267 311 V C 1.274 177.379 176.094 0.018 0.000 1.042 311 V CA 0.048 62.343 62.300 -0.008 0.000 1.000 311 V CB 0.584 32.414 31.823 0.012 0.000 1.015 311 V HN 0.818 nan 8.190 nan 0.000 0.478 312 L N 3.407 124.660 121.223 0.050 0.000 2.307 312 L HA 0.304 4.656 4.340 0.020 0.000 0.211 312 L C 0.973 177.904 176.870 0.101 0.000 1.099 312 L CA 0.734 55.612 54.840 0.063 0.000 0.816 312 L CB -0.001 42.101 42.059 0.071 0.000 0.952 312 L HN 0.546 nan 8.230 nan 0.000 0.455 313 K N -0.053 120.440 120.400 0.155 0.000 2.569 313 K HA 0.646 4.978 4.320 0.020 0.000 0.259 313 K C -1.957 174.741 176.600 0.163 0.000 0.932 313 K CA -0.380 56.010 56.287 0.171 0.000 0.833 313 K CB 2.481 35.123 32.500 0.236 0.000 1.340 313 K HN -0.094 nan 8.250 nan 0.000 0.429 314 A N 2.078 124.966 122.820 0.113 0.000 2.437 314 A HA 0.755 5.087 4.320 0.020 0.000 0.293 314 A C -0.879 176.731 177.584 0.045 0.000 1.038 314 A CA -0.446 51.632 52.037 0.068 0.000 0.708 314 A CB 1.439 20.527 19.000 0.146 0.000 1.251 314 A HN 0.794 nan 8.150 nan 0.000 0.409 315 A N 1.093 123.845 122.820 -0.114 0.000 2.547 315 A HA 0.643 4.975 4.320 0.020 0.000 0.233 315 A C 0.920 178.565 177.584 0.102 0.000 1.067 315 A CA 1.002 53.001 52.037 -0.064 0.000 0.763 315 A CB 0.057 18.927 19.000 -0.217 0.000 1.007 315 A HN 2.711 nan 8.150 nan 0.000 0.506 316 G N -1.145 107.709 108.800 0.090 0.000 2.315 316 G HA2 0.384 4.356 3.960 0.020 0.000 0.294 316 G HA3 0.384 4.356 3.960 0.020 0.000 0.294 316 G C 0.246 175.185 174.900 0.065 0.000 1.300 316 G CA -0.053 45.109 45.100 0.103 0.000 0.843 316 G HN 1.006 nan 8.290 nan 0.000 0.527 317 V N 0.247 120.193 119.914 0.053 0.000 2.469 317 V HA -0.178 3.954 4.120 0.020 0.000 0.251 317 V C 2.314 178.430 176.094 0.036 0.000 1.064 317 V CA 2.570 64.893 62.300 0.039 0.000 1.066 317 V CB -0.655 31.186 31.823 0.031 0.000 0.667 317 V HN 0.656 nan 8.190 nan 0.000 0.461 318 N N -1.290 117.435 118.700 0.040 0.000 2.392 318 N HA 0.004 4.756 4.740 0.020 0.000 0.177 318 N C 0.120 175.656 175.510 0.042 0.000 1.066 318 N CA 0.519 53.591 53.050 0.037 0.000 0.895 318 N CB 0.453 38.961 38.487 0.035 0.000 0.988 318 N HN 0.363 nan 8.380 nan 0.000 0.457 319 T N 0.744 115.328 114.554 0.051 0.000 3.410 319 T HA 0.169 4.531 4.350 0.020 0.000 0.328 319 T C -0.259 174.472 174.700 0.052 0.000 1.567 319 T CA -0.484 61.650 62.100 0.056 0.000 1.626 319 T CB 0.882 69.790 68.868 0.067 0.000 0.939 319 T HN -0.087 nan 8.240 nan 0.000 0.656 320 T N 2.419 117.001 114.554 0.047 0.000 2.906 320 T HA -0.044 4.318 4.350 0.020 0.000 0.329 320 T C 1.235 175.961 174.700 0.043 0.000 1.091 320 T CA -0.080 62.044 62.100 0.041 0.000 1.127 320 T CB 0.475 69.365 68.868 0.037 0.000 1.035 320 T HN 0.380 nan 8.240 nan 0.000 0.547 321 D N 2.109 122.528 120.400 0.032 0.000 2.218 321 D HA -0.091 4.561 4.640 0.020 0.000 0.204 321 D C 2.387 178.715 176.300 0.046 0.000 0.976 321 D CA 1.435 55.452 54.000 0.029 0.000 0.853 321 D CB -0.302 40.506 40.800 0.013 0.000 0.939 321 D HN 0.710 nan 8.370 nan 0.000 0.481 322 K N 1.507 121.934 120.400 0.044 0.000 2.127 322 K HA -0.191 4.141 4.320 0.020 0.000 0.208 322 K C 1.732 178.374 176.600 0.071 0.000 1.047 322 K CA 1.915 58.231 56.287 0.050 0.000 0.927 322 K CB -0.527 31.997 32.500 0.041 0.000 0.716 322 K HN 0.378 nan 8.250 nan 0.000 0.450 323 E N -1.027 119.224 120.200 0.086 0.000 2.759 323 E HA 0.094 4.456 4.350 0.020 0.000 0.220 323 E C 1.139 177.834 176.600 0.157 0.000 0.974 323 E CA -0.010 56.464 56.400 0.122 0.000 1.148 323 E CB -0.144 29.625 29.700 0.115 0.000 1.059 323 E HN 0.318 nan 8.360 nan 0.000 0.493 324 I N 1.562 122.219 120.570 0.144 0.000 2.761 324 I HA -0.017 4.165 4.170 0.020 0.000 0.261 324 I C 1.726 178.037 176.117 0.325 0.000 1.198 324 I CA 1.102 62.521 61.300 0.200 0.000 1.482 324 I CB 0.095 38.158 38.000 0.106 0.000 1.100 324 I HN 0.034 nan 8.210 nan 0.000 0.445 325 E N -0.444 119.897 120.200 0.235 0.000 2.347 325 E HA -0.041 4.321 4.350 0.020 0.000 0.196 325 E C 0.419 177.240 176.600 0.369 0.000 1.008 325 E CA 0.327 56.890 56.400 0.270 0.000 0.852 325 E CB 0.295 30.083 29.700 0.148 0.000 0.783 325 E HN 0.254 nan 8.360 nan 0.000 0.505 326 V N 1.451 121.494 119.914 0.214 0.000 2.540 326 V HA 0.373 4.505 4.120 0.020 0.000 0.302 326 V C -1.437 174.436 176.094 -0.367 0.000 1.035 326 V CA -0.898 61.356 62.300 -0.078 0.000 0.873 326 V CB 1.715 33.434 31.823 -0.173 0.000 0.992 326 V HN 0.008 nan 8.190 nan 0.000 0.428 327 L N 7.999 128.755 121.223 -0.779 0.000 2.325 327 L HA 0.686 5.038 4.340 0.020 0.000 0.281 327 L C -1.424 174.987 176.870 -0.765 0.000 1.004 327 L CA -0.035 54.297 54.840 -0.847 0.000 0.823 327 L CB 1.432 42.624 42.059 -1.445 0.000 1.236 327 L HN 0.657 nan 8.230 nan 0.000 0.415 328 Y N 5.282 125.429 120.300 -0.256 0.000 2.457 328 Y HA 0.725 5.286 4.550 0.019 0.000 0.333 328 Y C -0.439 175.359 175.900 -0.170 0.000 1.119 328 Y CA -0.932 57.039 58.100 -0.214 0.000 1.143 328 Y CB 1.498 39.873 38.460 -0.143 0.000 1.230 328 Y HN 0.369 nan 8.280 nan 0.000 0.469 329 I N 1.527 122.081 120.570 -0.026 0.000 2.540 329 I HA 0.515 4.697 4.170 0.020 0.000 0.280 329 I C 0.087 176.191 176.117 -0.022 0.000 1.083 329 I CA -0.747 60.540 61.300 -0.022 0.000 1.080 329 I CB 1.093 39.064 38.000 -0.048 0.000 1.205 329 I HN 0.696 nan 8.210 nan 0.000 0.459 330 R N 3.261 123.762 120.500 0.002 0.000 2.500 330 R HA 0.711 5.063 4.340 0.020 0.000 0.275 330 R C 0.836 177.136 176.300 -0.000 0.000 1.051 330 R CA 0.066 56.162 56.100 -0.007 0.000 1.088 330 R CB -0.609 29.684 30.300 -0.012 0.000 1.063 330 R HN 1.449 nan 8.270 nan 0.000 0.511 331 N N -0.010 118.689 118.700 -0.001 0.000 2.669 331 N HA 0.002 4.753 4.740 0.020 0.000 0.266 331 N C 0.551 176.074 175.510 0.023 0.000 1.024 331 N CA 1.201 54.258 53.050 0.010 0.000 0.766 331 N CB -2.333 36.161 38.487 0.012 0.000 0.898 331 N HN 2.190 nan 8.380 nan 0.000 0.548 332 V N -1.685 118.240 119.914 0.018 0.000 2.999 332 V HA 0.774 4.906 4.120 0.020 0.000 0.307 332 V C 0.999 177.134 176.094 0.067 0.000 1.084 332 V CA 0.535 62.855 62.300 0.033 0.000 1.155 332 V CB 1.145 32.972 31.823 0.006 0.000 0.975 332 V HN 1.521 nan 8.190 nan 0.000 0.490 333 T N 0.484 115.093 114.554 0.092 0.000 2.888 333 T HA 0.570 4.932 4.350 0.020 0.000 0.288 333 T C 0.294 175.113 174.700 0.198 0.000 1.063 333 T CA -0.435 61.754 62.100 0.148 0.000 1.010 333 T CB 1.284 70.224 68.868 0.120 0.000 1.214 333 T HN 0.388 nan 8.240 nan 0.000 0.533 334 F N 1.247 121.222 119.950 0.042 0.000 2.408 334 F HA 0.097 4.636 4.527 0.020 0.000 0.300 334 F C 2.864 178.696 175.800 0.053 0.000 1.090 334 F CA 1.741 59.773 58.000 0.053 0.000 1.427 334 F CB -0.833 38.196 39.000 0.047 0.000 1.070 334 F HN 0.932 nan 8.300 nan 0.000 0.549 335 E N -0.178 120.138 120.200 0.193 0.000 2.072 335 E HA -0.181 4.181 4.350 0.020 0.000 0.190 335 E C 1.806 178.444 176.600 0.064 0.000 0.982 335 E CA 1.578 58.044 56.400 0.110 0.000 0.803 335 E CB -0.868 28.882 29.700 0.084 0.000 0.755 335 E HN 0.330 nan 8.360 nan 0.000 0.453 336 D N 0.438 120.884 120.400 0.077 0.000 2.218 336 D HA 0.061 4.713 4.640 0.020 0.000 0.204 336 D C 1.268 177.640 176.300 0.120 0.000 0.976 336 D CA 0.933 54.993 54.000 0.100 0.000 0.853 336 D CB -0.622 40.255 40.800 0.128 0.000 0.939 336 D HN 0.585 nan 8.370 nan 0.000 0.481 337 A N 0.027 122.873 122.820 0.042 0.000 2.521 337 A HA 0.446 4.778 4.320 0.020 0.000 0.237 337 A C 1.117 178.660 177.584 -0.068 0.000 1.087 337 A CA 0.905 52.947 52.037 0.009 0.000 0.777 337 A CB 0.024 18.982 19.000 -0.069 0.000 1.035 337 A HN 0.401 nan 8.150 nan 0.000 0.510 338 G N -0.662 107.960 108.800 -0.297 0.000 2.331 338 G HA2 0.217 4.189 3.960 0.020 0.000 0.402 338 G HA3 0.217 4.189 3.960 0.020 0.000 0.402 338 G C -0.680 173.531 174.900 -1.148 0.000 1.275 338 G CA -0.108 44.534 45.100 -0.763 0.000 1.003 338 G HN 1.058 nan 8.290 nan 0.000 0.500 339 E N 0.004 119.591 120.200 -1.023 0.000 2.115 339 E HA 0.559 4.921 4.350 0.020 0.000 0.282 339 E C -0.994 175.605 176.600 -0.000 0.000 0.987 339 E CA -0.568 55.527 56.400 -0.509 0.000 0.797 339 E CB 0.436 29.885 29.700 -0.418 0.000 1.086 339 E HN 0.374 nan 8.360 nan 0.000 0.397 340 Y N 2.194 122.384 120.300 -0.184 0.000 2.334 340 Y HA 0.325 4.887 4.550 0.019 0.000 0.328 340 Y C 0.323 176.225 175.900 0.004 0.000 1.130 340 Y CA -0.488 57.545 58.100 -0.111 0.000 1.163 340 Y CB 2.181 40.437 38.460 -0.340 0.000 1.207 340 Y HN 0.319 nan 8.280 nan 0.000 0.471 341 T N 2.207 116.895 114.554 0.223 0.000 2.886 341 T HA 0.284 4.646 4.350 0.020 0.000 0.292 341 T C -1.332 173.376 174.700 0.012 0.000 1.012 341 T CA -0.614 61.581 62.100 0.158 0.000 0.982 341 T CB 1.042 69.973 68.868 0.106 0.000 1.018 341 T HN 0.773 nan 8.240 nan 0.000 0.451 342 c N 5.771 124.236 118.600 -0.225 0.000 2.255 342 c HA 0.805 5.387 4.570 0.020 0.000 0.326 342 c C -0.190 173.709 174.090 -0.318 0.000 1.258 342 c CA -0.755 55.128 56.329 -0.743 0.000 1.676 342 c CB -1.694 40.160 42.510 -1.094 0.000 2.314 342 c HN 0.930 nan 8.230 nan 0.000 0.509 343 L N 6.796 127.852 121.223 -0.278 0.000 2.313 343 L HA 0.808 5.160 4.340 0.020 0.000 0.283 343 L C -0.054 176.747 176.870 -0.115 0.000 1.013 343 L CA -0.005 54.790 54.840 -0.075 0.000 0.816 343 L CB 1.421 43.458 42.059 -0.037 0.000 1.236 343 L HN 0.868 nan 8.230 nan 0.000 0.419 344 A N 3.537 126.323 122.820 -0.057 0.000 2.355 344 A HA 0.905 5.237 4.320 0.020 0.000 0.317 344 A C -0.411 177.186 177.584 0.022 0.000 1.094 344 A CA -0.092 51.914 52.037 -0.052 0.000 0.764 344 A CB 1.582 20.533 19.000 -0.082 0.000 1.230 344 A HN 0.838 nan 8.150 nan 0.000 0.448 345 G N 1.182 110.014 108.800 0.053 0.000 2.706 345 G HA2 0.588 4.560 3.960 0.020 0.000 0.297 345 G HA3 0.588 4.560 3.960 0.020 0.000 0.297 345 G C -1.132 173.809 174.900 0.067 0.000 1.403 345 G CA -0.575 44.565 45.100 0.066 0.000 0.954 345 G HN 1.154 nan 8.290 nan 0.000 0.500 346 N N -1.968 116.758 118.700 0.044 0.000 3.229 346 N HA 0.442 5.194 4.740 0.020 0.000 0.315 346 N C 1.384 176.900 175.510 0.009 0.000 1.520 346 N CA 0.020 53.089 53.050 0.032 0.000 0.769 346 N CB 0.779 39.286 38.487 0.032 0.000 1.766 346 N HN 0.470 nan 8.380 nan 0.000 0.618 347 S N -0.498 115.201 115.700 -0.002 0.000 2.400 347 S HA -0.166 4.316 4.470 0.020 0.000 0.232 347 S C 1.572 176.157 174.600 -0.026 0.000 1.025 347 S CA 1.181 59.372 58.200 -0.016 0.000 0.993 347 S CB -0.857 62.330 63.200 -0.021 0.000 0.808 347 S HN 0.510 nan 8.310 nan 0.000 0.478 348 I N 1.729 122.277 120.570 -0.036 0.000 2.233 348 I HA 0.271 4.453 4.170 0.020 0.000 0.243 348 I C 1.563 177.658 176.117 -0.036 0.000 1.093 348 I CA 1.223 62.490 61.300 -0.056 0.000 1.380 348 I CB -0.592 37.348 38.000 -0.101 0.000 1.067 348 I HN 0.595 nan 8.210 nan 0.000 0.413 349 G N -0.683 108.108 108.800 -0.015 0.000 2.430 349 G HA2 0.588 4.560 3.960 0.020 0.000 0.300 349 G HA3 0.588 4.560 3.960 0.020 0.000 0.300 349 G C -1.615 173.301 174.900 0.028 0.000 1.330 349 G CA -0.664 44.438 45.100 0.004 0.000 0.813 349 G HN -0.076 nan 8.290 nan 0.000 0.487 350 I N 0.208 120.806 120.570 0.048 0.000 2.646 350 I HA 0.686 4.868 4.170 0.020 0.000 0.299 350 I C -0.162 176.000 176.117 0.074 0.000 1.036 350 I CA -0.712 60.637 61.300 0.082 0.000 1.074 350 I CB 2.430 40.505 38.000 0.125 0.000 1.258 350 I HN 0.410 nan 8.210 nan 0.000 0.430 351 S N 3.946 119.685 115.700 0.065 0.000 2.556 351 S HA 0.817 5.299 4.470 0.020 0.000 0.271 351 S C -1.210 173.372 174.600 -0.031 0.000 1.135 351 S CA -0.607 57.540 58.200 -0.089 0.000 0.858 351 S CB 2.121 65.243 63.200 -0.130 0.000 1.114 351 S HN 0.503 nan 8.310 nan 0.000 0.468 352 F N -0.874 119.025 119.950 -0.085 0.000 2.678 352 F HA 0.637 5.175 4.527 0.019 0.000 0.308 352 F C -1.154 174.677 175.800 0.051 0.000 1.118 352 F CA -0.881 57.063 58.000 -0.095 0.000 0.959 352 F CB 0.949 39.925 39.000 -0.039 0.000 1.305 352 F HN 0.615 nan 8.300 nan 0.000 0.443 353 H N 0.489 119.626 119.070 0.112 0.000 2.589 353 H HA 0.690 5.259 4.556 0.022 0.000 0.351 353 H C -1.088 174.321 175.328 0.135 0.000 1.074 353 H CA -1.225 54.869 56.048 0.076 0.000 1.203 353 H CB 2.295 32.062 29.762 0.008 0.000 1.558 353 H HN 0.765 nan 8.280 nan 0.000 0.522 354 S N 1.495 117.359 115.700 0.272 0.000 2.549 354 S HA 0.763 5.245 4.470 0.020 0.000 0.297 354 S C -0.480 174.191 174.600 0.118 0.000 1.115 354 S CA -0.763 57.560 58.200 0.205 0.000 1.059 354 S CB 1.900 65.239 63.200 0.232 0.000 1.046 354 S HN 0.733 nan 8.310 nan 0.000 0.506 355 A N 1.708 124.547 122.820 0.031 0.000 2.479 355 A HA 0.799 5.131 4.320 0.020 0.000 0.296 355 A C -1.970 175.640 177.584 0.043 0.000 1.121 355 A CA -0.676 51.346 52.037 -0.026 0.000 0.743 355 A CB 1.273 20.097 19.000 -0.293 0.000 1.323 355 A HN 0.806 nan 8.150 nan 0.000 0.415 356 W N 2.004 123.301 121.300 -0.006 0.000 2.600 356 W HA 0.557 5.229 4.660 0.020 0.000 0.325 356 W C -2.110 174.513 176.519 0.173 0.000 1.034 356 W CA -0.830 56.568 57.345 0.089 0.000 1.226 356 W CB 1.715 31.212 29.460 0.061 0.000 1.379 356 W HN 0.609 nan 8.180 nan 0.000 0.466 357 L N 6.774 128.083 121.223 0.144 0.000 2.264 357 L HA 0.428 4.780 4.340 0.020 0.000 0.289 357 L C 0.290 177.310 176.870 0.250 0.000 1.044 357 L CA 0.198 55.181 54.840 0.238 0.000 0.807 357 L CB 1.337 43.487 42.059 0.152 0.000 1.192 357 L HN 0.375 nan 8.230 nan 0.000 0.425 358 T N 2.839 117.543 114.554 0.250 0.000 2.770 358 T HA 0.654 5.016 4.350 0.020 0.000 0.283 358 T C -0.490 174.216 174.700 0.010 0.000 0.988 358 T CA -0.682 61.526 62.100 0.179 0.000 0.957 358 T CB 1.017 69.989 68.868 0.172 0.000 0.930 358 T HN 0.318 nan 8.240 nan 0.000 0.443 359 V N 5.678 125.513 119.914 -0.131 0.000 2.394 359 V HA 0.462 4.594 4.120 0.020 0.000 0.282 359 V C 0.081 175.995 176.094 -0.299 0.000 1.031 359 V CA -0.771 61.394 62.300 -0.224 0.000 0.881 359 V CB 1.003 32.632 31.823 -0.323 0.000 0.982 359 V HN 0.844 nan 8.190 nan 0.000 0.451 360 L N 6.466 127.664 121.223 -0.041 0.000 2.334 360 L HA 0.715 5.066 4.340 0.020 0.000 0.272 360 L C -1.681 175.356 176.870 0.277 0.000 1.020 360 L CA -1.547 53.352 54.840 0.098 0.000 0.812 360 L CB 1.348 43.449 42.059 0.070 0.000 1.264 360 L HN 0.537 nan 8.230 nan 0.000 0.439 361 P HA 0.000 nan 4.420 nan 0.000 0.216 361 P CA 0.000 63.247 63.100 0.245 0.000 0.800 361 P CB 0.000 31.791 31.700 0.151 0.000 0.726