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 1ev2_1_E DATA FIRST_RESID 150 DATA SEQUENCE NKRAPYWTNT EKMEKRLHAV PAANTVKFRc PAGGNPMPTM RWLKNGKEFK DATA SEQUENCE QEHRIGGYKV RNQHWSLIME SVVPSDKGNY TcVVENEYGS INHTYHLDVV DATA SEQUENCE ERSPHRPILQ AGLPANASXX XXXDVEFVCK VYSDAQPHIQ WIKHVXXXXX DATA SEQUENCE XXXXXXXPYL KVLKAAGVNT TDKEIEVLYI RNVTFEDAGE YTCLAGNSIG DATA SEQUENCE ISFHSAWLTV L 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 0.000 175.516 175.510 0.011 0.000 1.280 150 N CA 0.000 53.047 53.050 -0.005 0.000 0.885 150 N CB 0.000 38.496 38.487 0.014 0.000 1.341 151 K N 1.675 122.072 120.400 -0.005 0.000 2.297 151 K HA 0.699 5.020 4.320 0.001 0.000 0.286 151 K C 0.259 176.824 176.600 -0.059 0.000 1.053 151 K CA 0.253 56.560 56.287 0.034 0.000 0.940 151 K CB -0.243 32.276 32.500 0.031 0.000 1.019 151 K HN 1.149 nan 8.250 nan 0.000 0.475 152 R N 0.281 120.833 120.500 0.086 0.000 2.663 152 R HA 0.747 5.088 4.340 0.001 0.000 0.267 152 R C -0.375 176.048 176.300 0.205 0.000 1.038 152 R CA -0.515 55.607 56.100 0.037 0.000 0.886 152 R CB 1.215 31.483 30.300 -0.053 0.000 1.249 152 R HN 0.663 nan 8.270 nan 0.000 0.463 153 A N 2.288 125.195 122.820 0.145 0.000 2.409 153 A HA 0.403 4.724 4.320 0.001 0.000 0.246 153 A C -1.956 175.688 177.584 0.100 0.000 1.099 153 A CA -1.095 51.026 52.037 0.140 0.000 0.789 153 A CB -0.471 18.569 19.000 0.067 0.000 1.053 153 A HN 0.672 nan 8.150 nan 0.000 0.503 154 P HA 0.318 nan 4.420 nan 0.000 0.271 154 P C -1.371 175.843 177.300 -0.144 0.000 1.218 154 P CA 0.667 63.704 63.100 -0.105 0.000 0.780 154 P CB 0.316 31.875 31.700 -0.235 0.000 0.901 155 Y N -1.798 118.237 120.300 -0.441 0.000 2.552 155 Y HA 0.528 5.079 4.550 0.001 0.000 0.337 155 Y C -1.393 174.255 175.900 -0.420 0.000 1.094 155 Y CA -1.923 55.881 58.100 -0.494 0.000 1.028 155 Y CB 0.300 38.606 38.460 -0.257 0.000 1.321 155 Y HN 0.320 nan 8.280 nan 0.000 0.456 156 W N 2.465 123.665 121.300 -0.168 0.000 2.303 156 W HA 0.377 5.037 4.660 0.001 0.000 0.318 156 W C 0.907 177.292 176.519 -0.225 0.000 1.362 156 W CA 0.100 57.292 57.345 -0.255 0.000 1.234 156 W CB 1.429 30.795 29.460 -0.156 0.000 1.248 156 W HN 0.814 nan 8.180 nan 0.000 0.546 157 T N -1.571 112.945 114.554 -0.064 0.000 3.107 157 T HA 0.018 4.368 4.350 0.001 0.000 0.249 157 T C 0.364 175.084 174.700 0.033 0.000 1.096 157 T CA 0.025 62.093 62.100 -0.053 0.000 1.012 157 T CB -0.084 68.693 68.868 -0.151 0.000 0.977 157 T HN 0.430 nan 8.240 nan 0.000 0.527 158 N N 1.196 119.922 118.700 0.042 0.000 2.976 158 N HA 0.036 4.777 4.740 0.001 0.000 0.220 158 N C 0.656 176.162 175.510 -0.007 0.000 1.428 158 N CA 0.373 53.441 53.050 0.030 0.000 0.748 158 N CB 1.329 39.834 38.487 0.029 0.000 1.484 158 N HN 0.301 nan 8.380 nan 0.000 0.578 159 T N -1.794 112.762 114.554 0.004 0.000 3.007 159 T HA -0.057 4.294 4.350 0.001 0.000 0.270 159 T C 1.793 176.464 174.700 -0.050 0.000 1.107 159 T CA 1.782 63.844 62.100 -0.063 0.000 1.118 159 T CB -0.073 68.791 68.868 -0.007 0.000 0.889 159 T HN 0.416 nan 8.240 nan 0.000 0.506 160 E N 2.109 122.306 120.200 -0.005 0.000 2.058 160 E HA -0.087 4.264 4.350 0.001 0.000 0.194 160 E C 2.270 178.882 176.600 0.020 0.000 0.997 160 E CA 2.060 58.467 56.400 0.012 0.000 0.801 160 E CB -1.471 28.242 29.700 0.023 0.000 0.746 160 E HN 0.892 nan 8.360 nan 0.000 0.450 161 K N -0.334 120.079 120.400 0.023 0.000 2.555 161 K HA 0.345 4.665 4.320 0.001 0.000 0.193 161 K C 1.853 178.509 176.600 0.093 0.000 1.032 161 K CA 1.222 57.544 56.287 0.057 0.000 1.004 161 K CB -0.454 32.083 32.500 0.061 0.000 0.804 161 K HN 0.556 nan 8.250 nan 0.000 0.496 162 M N -0.822 118.784 119.600 0.009 0.000 2.308 162 M HA 0.107 4.587 4.480 0.001 0.000 0.269 162 M C 2.376 178.690 176.300 0.023 0.000 1.040 162 M CA 0.785 56.058 55.300 -0.045 0.000 1.024 162 M CB 1.033 33.304 32.600 -0.549 0.000 1.465 162 M HN 0.480 nan 8.290 nan 0.000 0.517 163 E N 1.908 122.139 120.200 0.052 0.000 2.153 163 E HA -0.136 4.215 4.350 0.001 0.000 0.194 163 E C 1.285 177.981 176.600 0.160 0.000 0.988 163 E CA 1.061 57.509 56.400 0.080 0.000 0.811 163 E CB -0.329 29.402 29.700 0.052 0.000 0.746 163 E HN 0.496 nan 8.360 nan 0.000 0.466 164 K N 0.635 121.163 120.400 0.213 0.000 2.228 164 K HA 0.136 4.456 4.320 0.001 0.000 0.284 164 K C 0.946 177.816 176.600 0.450 0.000 1.088 164 K CA -0.203 56.220 56.287 0.226 0.000 0.941 164 K CB 0.077 32.639 32.500 0.103 0.000 1.158 164 K HN 0.217 nan 8.250 nan 0.000 0.438 165 R N 2.045 122.759 120.500 0.356 0.000 2.075 165 R HA -0.015 4.325 4.340 0.001 0.000 0.226 165 R C 0.515 177.116 176.300 0.501 0.000 1.114 165 R CA 0.463 56.800 56.100 0.394 0.000 0.972 165 R CB -0.026 30.400 30.300 0.210 0.000 0.869 165 R HN 0.388 nan 8.270 nan 0.000 0.437 166 L N 1.716 123.169 121.223 0.384 0.000 2.260 166 L HA 0.217 4.557 4.340 0.001 0.000 0.289 166 L C -1.293 175.778 176.870 0.335 0.000 1.057 166 L CA -0.284 54.770 54.840 0.356 0.000 0.811 166 L CB 0.774 42.953 42.059 0.201 0.000 1.184 166 L HN 0.033 nan 8.230 nan 0.000 0.429 167 H N 4.764 123.984 119.070 0.250 0.000 2.673 167 H HA 0.681 5.238 4.556 0.001 0.000 0.293 167 H C -0.347 175.058 175.328 0.129 0.000 1.065 167 H CA -0.036 56.122 56.048 0.183 0.000 1.236 167 H CB 1.197 31.103 29.762 0.240 0.000 1.389 167 H HN 0.779 nan 8.280 nan 0.000 0.481 168 A N 3.627 126.524 122.820 0.127 0.000 2.260 168 A HA 0.635 4.956 4.320 0.001 0.000 0.314 168 A C -0.350 177.262 177.584 0.047 0.000 1.257 168 A CA -0.571 51.520 52.037 0.089 0.000 0.871 168 A CB 0.143 19.178 19.000 0.059 0.000 1.166 168 A HN 0.531 nan 8.150 nan 0.000 0.522 169 V N 0.219 120.159 119.914 0.044 0.000 3.078 169 V HA 0.855 4.976 4.120 0.001 0.000 0.311 169 V C -3.007 173.093 176.094 0.010 0.000 1.138 169 V CA -2.513 59.794 62.300 0.012 0.000 1.007 169 V CB 2.173 33.992 31.823 -0.007 0.000 1.045 169 V HN 0.680 nan 8.190 nan 0.000 0.432 170 P HA 0.353 nan 4.420 nan 0.000 0.279 170 P C -0.024 177.276 177.300 -0.001 0.000 1.239 170 P CA 0.205 63.306 63.100 0.001 0.000 0.789 170 P CB 1.246 32.943 31.700 -0.005 0.000 0.933 171 A N 2.901 125.725 122.820 0.007 0.000 2.555 171 A HA 0.349 4.670 4.320 0.001 0.000 0.233 171 A C 1.359 178.943 177.584 -0.001 0.000 1.060 171 A CA 0.872 52.913 52.037 0.008 0.000 0.759 171 A CB -1.224 17.786 19.000 0.016 0.000 0.995 171 A HN 0.907 nan 8.150 nan 0.000 0.506 172 A N 1.479 124.297 122.820 -0.003 0.000 3.384 172 A HA -0.162 4.159 4.320 0.001 0.000 0.260 172 A C 0.485 178.056 177.584 -0.021 0.000 1.168 172 A CA 1.134 53.166 52.037 -0.009 0.000 1.253 172 A CB -2.639 16.357 19.000 -0.006 0.000 1.122 172 A HN 0.950 nan 8.150 nan 0.000 0.934 173 N N 0.004 118.687 118.700 -0.028 0.000 2.434 173 N HA 0.615 5.356 4.740 0.001 0.000 0.266 173 N C 0.079 175.551 175.510 -0.062 0.000 1.223 173 N CA 0.758 53.782 53.050 -0.044 0.000 0.972 173 N CB 0.592 39.051 38.487 -0.046 0.000 1.207 173 N HN 0.267 nan 8.380 nan 0.000 0.525 174 T N 0.100 114.607 114.554 -0.079 0.000 2.837 174 T HA 0.449 4.800 4.350 0.001 0.000 0.285 174 T C -0.737 173.865 174.700 -0.163 0.000 0.984 174 T CA -0.407 61.628 62.100 -0.109 0.000 1.049 174 T CB 1.031 69.841 68.868 -0.097 0.000 0.947 174 T HN 0.139 nan 8.240 nan 0.000 0.472 175 V N 3.545 123.312 119.914 -0.244 0.000 2.628 175 V HA 0.752 4.873 4.120 0.001 0.000 0.306 175 V C -0.870 174.902 176.094 -0.538 0.000 1.045 175 V CA -0.780 61.275 62.300 -0.409 0.000 0.905 175 V CB 1.760 33.269 31.823 -0.524 0.000 0.997 175 V HN 0.827 nan 8.190 nan 0.000 0.436 176 K N 5.283 125.311 120.400 -0.620 0.000 2.507 176 K HA 0.552 4.873 4.320 0.001 0.000 0.252 176 K C -2.034 174.156 176.600 -0.683 0.000 0.943 176 K CA -0.485 55.475 56.287 -0.544 0.000 0.808 176 K CB 1.352 33.692 32.500 -0.267 0.000 1.142 176 K HN 0.528 nan 8.250 nan 0.000 0.426 177 F N 2.858 122.546 119.950 -0.436 0.000 2.443 177 F HA 0.552 5.080 4.527 0.001 0.000 0.335 177 F C 0.345 176.099 175.800 -0.076 0.000 1.104 177 F CA -0.590 57.115 58.000 -0.492 0.000 1.013 177 F CB 1.652 40.306 39.000 -0.577 0.000 1.136 177 F HN 0.309 nan 8.300 nan 0.000 0.470 178 R N 1.413 122.101 120.500 0.313 0.000 2.744 178 R HA 0.711 5.052 4.340 0.001 0.000 0.279 178 R C -1.621 174.936 176.300 0.429 0.000 0.977 178 R CA -0.701 55.647 56.100 0.413 0.000 0.906 178 R CB 1.978 32.422 30.300 0.240 0.000 1.197 178 R HN 0.644 nan 8.270 nan 0.000 0.463 179 c N 2.417 121.237 118.600 0.366 0.000 3.517 179 c HA 0.250 4.821 4.570 0.001 0.000 0.202 179 c C -2.512 171.620 174.090 0.069 0.000 1.370 179 c CA -1.526 54.813 56.329 0.017 0.000 1.308 179 c CB 0.347 42.793 42.510 -0.106 0.000 1.840 179 c HN 0.552 nan 8.230 nan 0.000 0.525 180 P HA 0.210 nan 4.420 nan 0.000 0.258 180 P C -0.104 176.949 177.300 -0.411 0.000 1.172 180 P CA 1.257 64.264 63.100 -0.156 0.000 0.762 180 P CB 0.478 32.179 31.700 0.002 0.000 0.764 181 A N 3.462 125.551 122.820 -1.219 0.000 2.469 181 A HA 0.871 5.192 4.320 0.001 0.000 0.299 181 A C -0.152 176.812 177.584 -1.033 0.000 1.098 181 A CA -0.345 51.057 52.037 -1.060 0.000 0.737 181 A CB 1.852 20.200 19.000 -1.087 0.000 1.312 181 A HN 0.517 nan 8.150 nan 0.000 0.414 182 G N -1.423 106.763 108.800 -1.023 0.000 2.714 182 G HA2 0.894 4.854 3.960 0.001 0.000 0.292 182 G HA3 0.894 4.854 3.960 0.001 0.000 0.292 182 G C -0.202 174.454 174.900 -0.408 0.000 1.308 182 G CA -0.493 44.146 45.100 -0.769 0.000 0.964 182 G HN 2.133 nan 8.290 nan 0.000 0.484 183 G N -2.696 106.146 108.800 0.070 0.000 2.352 183 G HA2 0.580 4.541 3.960 0.001 0.000 0.303 183 G HA3 0.580 4.541 3.960 0.001 0.000 0.303 183 G C -1.139 173.859 174.900 0.164 0.000 1.593 183 G CA 0.199 45.412 45.100 0.189 0.000 0.963 183 G HN 1.747 nan 8.290 nan 0.000 0.685 184 N N 2.155 120.959 118.700 0.174 0.000 2.533 184 N HA 0.866 5.606 4.740 0.001 0.000 0.289 184 N C -2.342 173.283 175.510 0.193 0.000 1.103 184 N CA -1.068 52.074 53.050 0.154 0.000 0.877 184 N CB 3.028 41.597 38.487 0.136 0.000 1.419 184 N HN 0.651 nan 8.380 nan 0.000 0.517 185 P HA 0.168 nan 4.420 nan 0.000 0.271 185 P C 0.042 177.391 177.300 0.082 0.000 1.233 185 P CA -0.409 62.734 63.100 0.072 0.000 0.789 185 P CB 0.517 32.230 31.700 0.022 0.000 0.951 186 M N 3.169 122.828 119.600 0.098 0.000 2.338 186 M HA 0.095 4.576 4.480 0.001 0.000 0.360 186 M C -2.050 174.337 176.300 0.146 0.000 1.547 186 M CA -1.421 53.966 55.300 0.146 0.000 1.001 186 M CB -0.843 31.845 32.600 0.147 0.000 2.008 186 M HN 0.192 nan 8.290 nan 0.000 0.464 187 P HA 0.215 nan 4.420 nan 0.000 0.274 187 P C -0.854 176.595 177.300 0.249 0.000 1.231 187 P CA -0.373 62.815 63.100 0.146 0.000 0.790 187 P CB 0.344 32.077 31.700 0.055 0.000 0.951 188 T N -0.817 113.834 114.554 0.161 0.000 2.881 188 T HA 0.624 4.975 4.350 0.001 0.000 0.278 188 T C -0.002 174.828 174.700 0.216 0.000 0.982 188 T CA -0.797 61.401 62.100 0.164 0.000 0.989 188 T CB 0.927 69.849 68.868 0.091 0.000 1.058 188 T HN 0.524 nan 8.240 nan 0.000 0.529 189 M N 1.170 120.894 119.600 0.207 0.000 2.393 189 M HA 0.574 5.055 4.480 0.001 0.000 0.299 189 M C -1.506 174.887 176.300 0.155 0.000 1.103 189 M CA -0.713 54.711 55.300 0.207 0.000 0.910 189 M CB 1.859 34.668 32.600 0.349 0.000 1.659 189 M HN 0.768 nan 8.290 nan 0.000 0.445 190 R N 3.111 123.646 120.500 0.058 0.000 2.673 190 R HA 0.517 4.858 4.340 0.001 0.000 0.281 190 R C -2.209 174.095 176.300 0.006 0.000 0.991 190 R CA -0.624 55.548 56.100 0.119 0.000 0.896 190 R CB 1.960 32.321 30.300 0.102 0.000 1.201 190 R HN 0.680 nan 8.270 nan 0.000 0.457 191 W N 2.922 124.329 121.300 0.179 0.000 2.632 191 W HA 0.525 5.185 4.660 0.001 0.000 0.328 191 W C -0.484 176.138 176.519 0.171 0.000 1.044 191 W CA -0.480 56.970 57.345 0.175 0.000 1.225 191 W CB 1.249 30.827 29.460 0.196 0.000 1.396 191 W HN 0.201 nan 8.180 nan 0.000 0.499 192 L N 2.911 124.300 121.223 0.276 0.000 2.334 192 L HA 0.595 4.935 4.340 0.001 0.000 0.273 192 L C -0.131 176.694 176.870 -0.076 0.000 1.013 192 L CA -1.339 53.576 54.840 0.124 0.000 0.816 192 L CB 1.768 43.840 42.059 0.021 0.000 1.278 192 L HN 0.284 nan 8.230 nan 0.000 0.431 193 K N 2.533 122.783 120.400 -0.249 0.000 2.394 193 K HA 0.274 4.595 4.320 0.001 0.000 0.260 193 K C -0.524 175.814 176.600 -0.438 0.000 0.967 193 K CA -0.482 55.400 56.287 -0.676 0.000 0.855 193 K CB 0.680 32.607 32.500 -0.955 0.000 1.101 193 K HN 0.638 nan 8.250 nan 0.000 0.433 194 N N 3.251 121.682 118.700 -0.447 0.000 2.725 194 N HA -0.197 4.544 4.740 0.001 0.000 0.251 194 N C 0.452 175.859 175.510 -0.172 0.000 1.031 194 N CA 1.432 54.320 53.050 -0.271 0.000 0.720 194 N CB -1.351 36.992 38.487 -0.241 0.000 0.930 194 N HN 1.108 nan 8.380 nan 0.000 0.543 195 G N -1.392 107.317 108.800 -0.152 0.000 2.166 195 G HA2 -0.377 3.584 3.960 0.001 0.000 0.260 195 G HA3 -0.377 3.584 3.960 0.001 0.000 0.260 195 G C 0.011 174.881 174.900 -0.049 0.000 0.986 195 G CA 1.339 46.386 45.100 -0.088 0.000 0.683 195 G HN 0.663 nan 8.290 nan 0.000 0.527 196 K N -0.160 120.212 120.400 -0.047 0.000 2.443 196 K HA 0.585 4.905 4.320 0.001 0.000 0.251 196 K C -0.015 176.638 176.600 0.089 0.000 0.972 196 K CA -0.963 55.334 56.287 0.016 0.000 0.833 196 K CB 1.891 34.395 32.500 0.006 0.000 1.317 196 K HN 0.213 nan 8.250 nan 0.000 0.441 197 E N 2.052 122.342 120.200 0.150 0.000 2.608 197 E HA -0.125 4.226 4.350 0.001 0.000 0.259 197 E C -1.306 175.541 176.600 0.411 0.000 0.951 197 E CA 0.106 56.652 56.400 0.243 0.000 0.945 197 E CB 0.394 30.219 29.700 0.208 0.000 0.916 197 E HN 0.476 nan 8.360 nan 0.000 0.477 198 F N 4.602 124.704 119.950 0.254 0.000 2.391 198 F HA 0.325 4.853 4.527 0.001 0.000 0.359 198 F C -0.193 175.868 175.800 0.435 0.000 1.122 198 F CA -0.989 57.228 58.000 0.361 0.000 1.120 198 F CB 0.588 39.682 39.000 0.157 0.000 1.142 198 F HN 0.345 nan 8.300 nan 0.000 0.483 199 K N 4.351 125.021 120.400 0.450 0.000 2.156 199 K HA 0.204 4.524 4.320 0.001 0.000 0.250 199 K C 0.760 177.273 176.600 -0.145 0.000 0.955 199 K CA -0.916 55.334 56.287 -0.062 0.000 0.855 199 K CB 1.619 33.866 32.500 -0.421 0.000 1.101 199 K HN 0.583 nan 8.250 nan 0.000 0.434 200 Q N 1.433 121.098 119.800 -0.224 0.000 2.152 200 Q HA -0.221 4.120 4.340 0.001 0.000 0.206 200 Q C 1.397 177.309 176.000 -0.147 0.000 0.985 200 Q CA 1.648 57.274 55.803 -0.296 0.000 0.863 200 Q CB 0.033 28.577 28.738 -0.324 0.000 0.904 200 Q HN 0.708 nan 8.270 nan 0.000 0.422 201 E N -0.364 119.744 120.200 -0.155 0.000 2.511 201 E HA -0.157 4.194 4.350 0.001 0.000 0.196 201 E C 0.858 177.487 176.600 0.050 0.000 1.066 201 E CA 0.470 56.828 56.400 -0.070 0.000 0.871 201 E CB -0.176 29.472 29.700 -0.087 0.000 0.863 201 E HN 0.404 nan 8.360 nan 0.000 0.520 202 H N 1.832 120.988 119.070 0.142 0.000 2.546 202 H HA 0.101 4.657 4.556 0.001 0.000 0.277 202 H C 0.702 176.181 175.328 0.252 0.000 1.004 202 H CA 1.046 57.239 56.048 0.243 0.000 1.231 202 H CB 0.062 30.094 29.762 0.449 0.000 1.382 202 H HN 0.341 nan 8.280 nan 0.000 0.580 203 R N -0.769 119.913 120.500 0.302 0.000 2.663 203 R HA 0.246 4.586 4.340 0.001 0.000 0.267 203 R C -1.167 175.211 176.300 0.131 0.000 1.038 203 R CA -0.860 55.379 56.100 0.232 0.000 0.886 203 R CB 1.065 31.547 30.300 0.302 0.000 1.249 203 R HN -0.245 nan 8.270 nan 0.000 0.463 204 I N 2.055 122.684 120.570 0.099 0.000 2.741 204 I HA 0.080 4.250 4.170 0.001 0.000 0.288 204 I C 1.536 177.677 176.117 0.041 0.000 1.192 204 I CA 1.833 63.166 61.300 0.056 0.000 1.426 204 I CB -0.050 37.978 38.000 0.047 0.000 1.367 204 I HN 1.097 nan 8.210 nan 0.000 0.563 205 G N 4.320 113.126 108.800 0.010 0.000 2.184 205 G HA2 -0.153 3.808 3.960 0.001 0.000 0.264 205 G HA3 -0.153 3.808 3.960 0.001 0.000 0.264 205 G C 0.904 175.783 174.900 -0.036 0.000 0.975 205 G CA 0.563 45.655 45.100 -0.014 0.000 0.642 205 G HN 1.521 nan 8.290 nan 0.000 0.536 206 G N -0.564 108.223 108.800 -0.022 0.000 2.581 206 G HA2 0.218 4.179 3.960 0.001 0.000 0.291 206 G HA3 0.218 4.179 3.960 0.001 0.000 0.291 206 G C 0.132 175.023 174.900 -0.016 0.000 1.277 206 G CA 1.439 46.491 45.100 -0.081 0.000 0.959 206 G HN 2.334 nan 8.290 nan 0.000 0.554 207 Y N -2.384 117.807 120.300 -0.182 0.000 2.689 207 Y HA 0.861 5.411 4.550 0.001 0.000 0.333 207 Y C -0.406 175.402 175.900 -0.152 0.000 1.190 207 Y CA -1.326 56.673 58.100 -0.167 0.000 1.063 207 Y CB 0.990 39.320 38.460 -0.216 0.000 1.294 207 Y HN 0.648 nan 8.280 nan 0.000 0.466 208 K N 1.160 121.600 120.400 0.067 0.000 2.371 208 K HA 0.765 5.086 4.320 0.001 0.000 0.251 208 K C -1.861 174.779 176.600 0.066 0.000 0.934 208 K CA -1.107 55.172 56.287 -0.014 0.000 0.798 208 K CB 3.040 35.510 32.500 -0.049 0.000 1.204 208 K HN 0.526 nan 8.250 nan 0.000 0.427 209 V N 1.638 121.577 119.914 0.042 0.000 2.638 209 V HA 0.623 4.744 4.120 0.001 0.000 0.306 209 V C -0.571 175.534 176.094 0.018 0.000 1.052 209 V CA -0.787 61.548 62.300 0.059 0.000 0.885 209 V CB 1.641 33.562 31.823 0.164 0.000 0.999 209 V HN 0.861 nan 8.190 nan 0.000 0.424 210 R N 1.997 122.501 120.500 0.007 0.000 2.332 210 R HA 0.588 4.929 4.340 0.001 0.000 0.306 210 R C 0.783 177.035 176.300 -0.080 0.000 1.117 210 R CA 0.264 56.344 56.100 -0.033 0.000 1.108 210 R CB -0.534 29.748 30.300 -0.031 0.000 1.126 210 R HN 1.066 nan 8.270 nan 0.000 0.548 211 N N 0.628 119.248 118.700 -0.133 0.000 2.094 211 N HA -0.299 4.442 4.740 0.001 0.000 0.191 211 N C 2.285 177.445 175.510 -0.583 0.000 1.023 211 N CA 2.606 55.460 53.050 -0.326 0.000 0.857 211 N CB -0.559 37.766 38.487 -0.270 0.000 1.013 211 N HN 1.014 nan 8.380 nan 0.000 0.426 212 Q N -1.566 118.032 119.800 -0.337 0.000 2.234 212 Q HA -0.112 4.229 4.340 0.001 0.000 0.206 212 Q C 2.118 177.979 176.000 -0.232 0.000 0.980 212 Q CA 2.551 58.189 55.803 -0.276 0.000 0.869 212 Q CB -1.753 26.914 28.738 -0.117 0.000 0.912 212 Q HN 1.269 nan 8.270 nan 0.000 0.436 213 H N -4.514 114.461 119.070 -0.158 0.000 2.652 213 H HA 0.378 4.935 4.556 0.001 0.000 0.274 213 H C 0.451 175.920 175.328 0.235 0.000 1.021 213 H CA -0.221 55.862 56.048 0.058 0.000 1.187 213 H CB -0.433 29.370 29.762 0.069 0.000 1.505 213 H HN 0.760 nan 8.280 nan 0.000 0.530 214 W N 1.215 122.614 121.300 0.166 0.000 5.963 214 W HA -0.167 4.493 4.660 0.001 0.000 0.400 214 W C 0.466 177.204 176.519 0.365 0.000 1.530 214 W CA 0.886 58.385 57.345 0.256 0.000 1.004 214 W CB -2.330 27.260 29.460 0.216 0.000 2.706 214 W HN 0.814 nan 8.180 nan 0.000 1.495 215 S N -0.653 115.277 115.700 0.382 0.000 2.599 215 S HA 0.871 5.341 4.470 0.001 0.000 0.294 215 S C -1.017 173.568 174.600 -0.025 0.000 1.094 215 S CA -1.330 57.021 58.200 0.252 0.000 0.931 215 S CB 2.702 65.962 63.200 0.100 0.000 1.093 215 S HN 0.479 nan 8.310 nan 0.000 0.488 216 L N 1.737 122.702 121.223 -0.430 0.000 2.356 216 L HA 0.723 5.064 4.340 0.001 0.000 0.277 216 L C -1.557 175.062 176.870 -0.418 0.000 0.996 216 L CA -0.717 53.689 54.840 -0.722 0.000 0.822 216 L CB 0.986 42.051 42.059 -1.656 0.000 1.256 216 L HN 0.840 nan 8.230 nan 0.000 0.413 217 I N 5.901 126.330 120.570 -0.235 0.000 2.436 217 I HA 0.462 4.633 4.170 0.001 0.000 0.289 217 I C -0.655 175.397 176.117 -0.109 0.000 1.010 217 I CA -0.428 60.758 61.300 -0.190 0.000 1.098 217 I CB 1.857 39.784 38.000 -0.122 0.000 1.266 217 I HN 0.577 nan 8.210 nan 0.000 0.434 218 M N 5.735 125.240 119.600 -0.159 0.000 2.142 218 M HA 0.400 4.880 4.480 0.001 0.000 0.299 218 M C -0.853 175.394 176.300 -0.088 0.000 0.960 218 M CA -0.512 54.743 55.300 -0.074 0.000 0.920 218 M CB 2.028 34.579 32.600 -0.082 0.000 1.541 218 M HN 0.471 nan 8.290 nan 0.000 0.429 219 E N 0.937 121.110 120.200 -0.045 0.000 2.283 219 E HA 0.399 4.749 4.350 0.001 0.000 0.271 219 E C -0.149 176.435 176.600 -0.026 0.000 1.031 219 E CA -0.498 55.875 56.400 -0.046 0.000 0.868 219 E CB 1.103 30.779 29.700 -0.039 0.000 1.094 219 E HN 0.694 nan 8.360 nan 0.000 0.401 220 S N 0.011 115.693 115.700 -0.029 0.000 3.524 220 S HA -0.160 4.311 4.470 0.001 0.000 0.377 220 S C 0.225 174.823 174.600 -0.002 0.000 0.949 220 S CA 0.348 58.540 58.200 -0.015 0.000 1.264 220 S CB -2.087 61.109 63.200 -0.006 0.000 0.918 220 S HN 0.528 nan 8.310 nan 0.000 0.517 221 V N -0.567 119.340 119.914 -0.012 0.000 2.999 221 V HA 0.678 4.799 4.120 0.001 0.000 0.307 221 V C 0.699 176.805 176.094 0.021 0.000 1.084 221 V CA 0.036 62.339 62.300 0.005 0.000 1.155 221 V CB 1.260 33.073 31.823 -0.016 0.000 0.975 221 V HN 0.941 nan 8.190 nan 0.000 0.490 222 V N -0.324 119.614 119.914 0.040 0.000 3.141 222 V HA 0.619 4.740 4.120 0.001 0.000 0.312 222 V C -2.036 174.090 176.094 0.053 0.000 1.157 222 V CA -1.986 60.339 62.300 0.043 0.000 1.041 222 V CB 1.113 32.963 31.823 0.046 0.000 1.071 222 V HN 0.567 nan 8.190 nan 0.000 0.441 223 P HA -0.185 nan 4.420 nan 0.000 0.216 223 P C 1.859 179.195 177.300 0.060 0.000 1.154 223 P CA 2.614 65.744 63.100 0.050 0.000 0.865 223 P CB 0.017 31.741 31.700 0.040 0.000 0.789 224 S N -1.699 114.038 115.700 0.063 0.000 2.469 224 S HA -0.147 4.324 4.470 0.001 0.000 0.238 224 S C 1.499 176.155 174.600 0.094 0.000 0.998 224 S CA 1.155 59.396 58.200 0.069 0.000 0.957 224 S CB -1.030 62.211 63.200 0.069 0.000 0.764 224 S HN 0.134 nan 8.310 nan 0.000 0.514 225 D N 1.560 122.029 120.400 0.114 0.000 2.347 225 D HA 0.038 4.679 4.640 0.001 0.000 0.215 225 D C 0.737 177.163 176.300 0.209 0.000 0.976 225 D CA 0.433 54.536 54.000 0.171 0.000 0.884 225 D CB -0.158 40.728 40.800 0.144 0.000 0.915 225 D HN 0.603 nan 8.370 nan 0.000 0.526 226 K N 0.681 121.167 120.400 0.144 0.000 2.524 226 K HA 0.229 4.550 4.320 0.001 0.000 0.279 226 K C 0.379 177.047 176.600 0.113 0.000 0.993 226 K CA 0.438 56.811 56.287 0.144 0.000 1.030 226 K CB 0.372 32.926 32.500 0.091 0.000 0.891 226 K HN 0.126 nan 8.250 nan 0.000 0.488 227 G N 2.275 111.155 108.800 0.132 0.000 2.345 227 G HA2 -0.004 3.957 3.960 0.001 0.000 0.285 227 G HA3 -0.004 3.957 3.960 0.001 0.000 0.285 227 G C -1.785 173.079 174.900 -0.060 0.000 1.297 227 G CA -0.947 44.134 45.100 -0.031 0.000 0.875 227 G HN 0.598 nan 8.290 nan 0.000 0.506 228 N N -0.212 118.315 118.700 -0.289 0.000 2.430 228 N HA 0.633 5.374 4.740 0.001 0.000 0.292 228 N C -1.626 173.485 175.510 -0.665 0.000 1.051 228 N CA -0.097 52.770 53.050 -0.306 0.000 0.917 228 N CB 1.461 39.826 38.487 -0.204 0.000 1.164 228 N HN 0.415 nan 8.380 nan 0.000 0.484 229 Y N -0.002 120.126 120.300 -0.286 0.000 2.326 229 Y HA 0.328 4.878 4.550 0.001 0.000 0.329 229 Y C 0.171 176.001 175.900 -0.116 0.000 0.973 229 Y CA -0.610 57.368 58.100 -0.203 0.000 1.162 229 Y CB 1.712 40.008 38.460 -0.273 0.000 1.147 229 Y HN 0.235 nan 8.280 nan 0.000 0.456 230 T N 3.035 117.608 114.554 0.031 0.000 2.797 230 T HA 0.440 4.791 4.350 0.001 0.000 0.279 230 T C -0.556 174.025 174.700 -0.198 0.000 0.991 230 T CA -0.687 61.353 62.100 -0.100 0.000 0.979 230 T CB 0.330 69.114 68.868 -0.141 0.000 0.943 230 T HN 0.760 nan 8.240 nan 0.000 0.444 231 c N 2.098 120.402 118.600 -0.493 0.000 2.295 231 c HA 0.875 5.446 4.570 0.001 0.000 0.331 231 c C -0.104 173.795 174.090 -0.319 0.000 1.280 231 c CA -0.888 54.909 56.329 -0.887 0.000 1.746 231 c CB -0.693 41.042 42.510 -1.291 0.000 2.328 231 c HN 0.629 nan 8.230 nan 0.000 0.521 232 V N 4.750 124.523 119.914 -0.235 0.000 2.409 232 V HA 0.606 4.727 4.120 0.001 0.000 0.291 232 V C -0.116 175.962 176.094 -0.026 0.000 1.020 232 V CA -0.242 62.017 62.300 -0.068 0.000 0.848 232 V CB 1.436 33.232 31.823 -0.044 0.000 0.990 232 V HN 0.862 nan 8.190 nan 0.000 0.430 233 V N 3.670 123.580 119.914 -0.007 0.000 2.540 233 V HA 0.962 5.083 4.120 0.001 0.000 0.302 233 V C 0.093 176.148 176.094 -0.064 0.000 1.035 233 V CA -0.166 62.127 62.300 -0.013 0.000 0.873 233 V CB 1.515 33.291 31.823 -0.079 0.000 0.992 233 V HN 1.085 nan 8.190 nan 0.000 0.428 234 E N 2.836 123.026 120.200 -0.017 0.000 2.412 234 E HA 0.801 5.152 4.350 0.001 0.000 0.279 234 E C -1.151 175.436 176.600 -0.022 0.000 0.984 234 E CA -0.689 55.690 56.400 -0.035 0.000 0.788 234 E CB 2.497 32.180 29.700 -0.028 0.000 1.277 234 E HN 0.970 nan 8.360 nan 0.000 0.455 235 N N -1.908 116.761 118.700 -0.052 0.000 3.344 235 N HA 0.171 4.912 4.740 0.001 0.000 0.296 235 N C 0.592 176.001 175.510 -0.167 0.000 1.571 235 N CA 0.021 53.016 53.050 -0.092 0.000 0.844 235 N CB 0.438 38.877 38.487 -0.078 0.000 1.718 235 N HN 0.679 nan 8.380 nan 0.000 0.589 236 E N -1.055 118.943 120.200 -0.336 0.000 2.333 236 E HA -0.156 4.195 4.350 0.001 0.000 0.198 236 E C 0.127 176.508 176.600 -0.365 0.000 1.007 236 E CA 1.099 57.252 56.400 -0.413 0.000 0.845 236 E CB -0.537 28.838 29.700 -0.542 0.000 0.766 236 E HN 0.677 nan 8.360 nan 0.000 0.507 237 Y N 0.591 120.882 120.300 -0.015 0.000 2.458 237 Y HA 0.415 4.966 4.550 0.001 0.000 0.256 237 Y C 0.955 176.833 175.900 -0.037 0.000 1.159 237 Y CA -0.362 57.724 58.100 -0.024 0.000 1.261 237 Y CB 1.430 39.876 38.460 -0.023 0.000 1.119 237 Y HN 0.166 nan 8.280 nan 0.000 0.524 238 G N -0.556 108.272 108.800 0.047 0.000 2.325 238 G HA2 0.339 4.300 3.960 0.001 0.000 0.297 238 G HA3 0.339 4.300 3.960 0.001 0.000 0.297 238 G C -1.843 173.031 174.900 -0.044 0.000 1.448 238 G CA -0.733 44.367 45.100 0.001 0.000 0.838 238 G HN -0.155 nan 8.290 nan 0.000 0.579 239 S N -0.561 115.103 115.700 -0.060 0.000 2.614 239 S HA 0.754 5.224 4.470 0.001 0.000 0.275 239 S C -0.538 174.005 174.600 -0.096 0.000 1.161 239 S CA -0.508 57.648 58.200 -0.074 0.000 0.969 239 S CB 0.490 63.665 63.200 -0.042 0.000 1.059 239 S HN 1.425 nan 8.310 nan 0.000 0.482 240 I N 2.684 123.168 120.570 -0.144 0.000 2.828 240 I HA 0.729 4.900 4.170 0.001 0.000 0.302 240 I C -1.047 175.074 176.117 0.006 0.000 1.101 240 I CA -0.912 60.307 61.300 -0.135 0.000 1.031 240 I CB 2.467 40.239 38.000 -0.380 0.000 1.231 240 I HN 0.705 nan 8.210 nan 0.000 0.427 241 N N 1.706 120.502 118.700 0.161 0.000 2.525 241 N HA 0.496 5.237 4.740 0.001 0.000 0.270 241 N C -1.752 173.927 175.510 0.281 0.000 1.321 241 N CA -0.649 52.528 53.050 0.211 0.000 0.797 241 N CB 2.525 41.032 38.487 0.034 0.000 1.529 241 N HN 0.910 nan 8.380 nan 0.000 0.491 242 H N -0.983 118.050 119.070 -0.062 0.000 2.996 242 H HA 0.508 5.065 4.556 0.001 0.000 0.368 242 H C -1.593 173.491 175.328 -0.407 0.000 1.185 242 H CA -0.040 55.837 56.048 -0.285 0.000 1.160 242 H CB 2.208 31.622 29.762 -0.580 0.000 1.820 242 H HN 0.574 nan 8.280 nan 0.000 0.547 243 T N 4.205 118.115 114.554 -1.073 0.000 2.824 243 T HA 0.357 4.708 4.350 0.001 0.000 0.282 243 T C -1.165 172.888 174.700 -1.078 0.000 0.993 243 T CA -0.447 61.142 62.100 -0.851 0.000 0.967 243 T CB 0.379 68.911 68.868 -0.560 0.000 0.960 243 T HN 0.374 nan 8.240 nan 0.000 0.441 244 Y N 1.512 121.416 120.300 -0.660 0.000 2.487 244 Y HA 0.462 5.013 4.550 0.001 0.000 0.337 244 Y C 0.777 176.295 175.900 -0.638 0.000 1.076 244 Y CA -1.102 56.626 58.100 -0.620 0.000 1.115 244 Y CB 1.395 39.310 38.460 -0.909 0.000 1.235 244 Y HN 0.555 nan 8.280 nan 0.000 0.468 245 H N 3.010 122.152 119.070 0.120 0.000 2.489 245 H HA 0.379 4.935 4.556 0.001 0.000 0.343 245 H C -1.365 174.109 175.328 0.244 0.000 1.086 245 H CA -0.791 55.333 56.048 0.128 0.000 1.198 245 H CB 2.360 32.174 29.762 0.087 0.000 1.490 245 H HN 0.441 nan 8.280 nan 0.000 0.504 246 L N 2.949 124.400 121.223 0.379 0.000 2.329 246 L HA 0.429 4.770 4.340 0.001 0.000 0.279 246 L C -0.718 176.303 176.870 0.252 0.000 1.014 246 L CA -0.240 54.820 54.840 0.367 0.000 0.814 246 L CB 1.574 43.870 42.059 0.395 0.000 1.257 246 L HN 0.531 nan 8.230 nan 0.000 0.424 247 D N 2.972 123.490 120.400 0.197 0.000 2.879 247 D HA 0.540 5.181 4.640 0.001 0.000 0.236 247 D C -1.607 174.752 176.300 0.098 0.000 1.171 247 D CA -0.083 53.995 54.000 0.130 0.000 0.868 247 D CB 2.554 43.418 40.800 0.107 0.000 1.598 247 D HN 0.330 nan 8.370 nan 0.000 0.497 248 V N 2.633 122.592 119.914 0.075 0.000 2.555 248 V HA 0.548 4.669 4.120 0.001 0.000 0.302 248 V C -0.124 175.995 176.094 0.042 0.000 1.038 248 V CA -0.801 61.531 62.300 0.053 0.000 0.887 248 V CB 1.941 33.794 31.823 0.050 0.000 0.991 248 V HN 0.390 nan 8.190 nan 0.000 0.434 249 V N 3.728 123.661 119.914 0.032 0.000 2.487 249 V HA 0.403 4.524 4.120 0.001 0.000 0.298 249 V C -0.117 175.990 176.094 0.022 0.000 1.028 249 V CA -0.742 61.574 62.300 0.026 0.000 0.860 249 V CB 1.776 33.613 31.823 0.023 0.000 0.991 249 V HN 0.930 nan 8.190 nan 0.000 0.427 250 E N 4.629 124.843 120.200 0.023 0.000 2.229 250 E HA 0.422 4.773 4.350 0.001 0.000 0.283 250 E C -0.566 176.048 176.600 0.024 0.000 1.030 250 E CA -0.693 55.721 56.400 0.023 0.000 0.836 250 E CB 1.043 30.759 29.700 0.027 0.000 1.068 250 E HN 0.369 nan 8.360 nan 0.000 0.401 251 R N 1.318 121.830 120.500 0.021 0.000 2.540 251 R HA 0.351 4.692 4.340 0.001 0.000 0.287 251 R C -0.449 175.871 176.300 0.033 0.000 0.980 251 R CA -0.711 55.401 56.100 0.020 0.000 0.966 251 R CB 1.686 31.990 30.300 0.006 0.000 1.106 251 R HN 0.369 nan 8.270 nan 0.000 0.480 252 S N 3.213 118.942 115.700 0.047 0.000 2.622 252 S HA 0.353 4.824 4.470 0.001 0.000 0.283 252 S C -2.091 172.543 174.600 0.055 0.000 1.197 252 S CA -1.317 56.946 58.200 0.105 0.000 1.146 252 S CB 0.766 64.058 63.200 0.152 0.000 1.007 252 S HN 0.338 nan 8.310 nan 0.000 0.478 253 P HA 0.215 nan 4.420 nan 0.000 0.237 253 P C -0.733 176.389 177.300 -0.296 0.000 1.723 253 P CA -0.093 62.908 63.100 -0.164 0.000 0.882 253 P CB -0.572 31.023 31.700 -0.176 0.000 1.810 254 H N -0.201 118.862 119.070 -0.011 0.000 2.616 254 H HA 0.427 4.984 4.556 0.001 0.000 0.353 254 H C 1.091 176.409 175.328 -0.017 0.000 1.170 254 H CA -0.794 55.246 56.048 -0.014 0.000 1.212 254 H CB 1.375 31.127 29.762 -0.016 0.000 1.653 254 H HN 0.090 nan 8.280 nan 0.000 0.537 255 R N 1.182 121.748 120.500 0.111 0.000 2.726 255 R HA 0.305 4.646 4.340 0.001 0.000 0.272 255 R C -2.587 173.734 176.300 0.036 0.000 1.097 255 R CA -1.657 54.472 56.100 0.048 0.000 1.198 255 R CB -0.431 29.885 30.300 0.027 0.000 1.114 255 R HN 0.285 nan 8.270 nan 0.000 0.550 256 P HA -0.007 nan 4.420 nan 0.000 0.266 256 P C -0.724 176.539 177.300 -0.062 0.000 1.195 256 P CA 0.448 63.530 63.100 -0.029 0.000 0.768 256 P CB 0.405 32.078 31.700 -0.044 0.000 0.838 257 I N 3.487 124.013 120.570 -0.074 0.000 2.404 257 I HA 0.310 4.480 4.170 0.001 0.000 0.293 257 I C 0.061 176.095 176.117 -0.138 0.000 0.992 257 I CA -0.735 60.506 61.300 -0.099 0.000 1.149 257 I CB 1.058 39.010 38.000 -0.080 0.000 1.315 257 I HN 0.062 nan 8.210 nan 0.000 0.446 258 L N 5.213 126.301 121.223 -0.225 0.000 2.334 258 L HA 0.439 4.779 4.340 0.001 0.000 0.272 258 L C 0.069 176.873 176.870 -0.110 0.000 1.020 258 L CA -0.769 53.895 54.840 -0.294 0.000 0.812 258 L CB 1.537 43.149 42.059 -0.746 0.000 1.264 258 L HN 0.606 nan 8.230 nan 0.000 0.439 259 Q N 1.582 121.363 119.800 -0.031 0.000 2.313 259 Q HA 0.342 4.683 4.340 0.001 0.000 0.266 259 Q C -0.285 175.822 176.000 0.178 0.000 0.989 259 Q CA -0.526 55.313 55.803 0.060 0.000 0.890 259 Q CB 1.454 30.219 28.738 0.044 0.000 1.200 259 Q HN 0.731 nan 8.270 nan 0.000 0.396 260 A N 2.912 125.825 122.820 0.154 0.000 2.498 260 A HA 0.441 4.761 4.320 0.001 0.000 0.239 260 A C 1.124 178.756 177.584 0.081 0.000 1.068 260 A CA 0.671 52.776 52.037 0.113 0.000 0.766 260 A CB -0.222 18.801 19.000 0.038 0.000 1.003 260 A HN 1.266 nan 8.150 nan 0.000 0.497 261 G N 0.531 109.361 108.800 0.050 0.000 2.213 261 G HA2 -0.178 3.783 3.960 0.001 0.000 0.236 261 G HA3 -0.178 3.783 3.960 0.001 0.000 0.236 261 G C -0.025 174.944 174.900 0.114 0.000 0.991 261 G CA 0.318 45.456 45.100 0.064 0.000 0.629 261 G HN 0.897 nan 8.290 nan 0.000 0.517 262 L N 2.351 123.675 121.223 0.168 0.000 2.365 262 L HA 0.518 4.858 4.340 0.001 0.000 0.273 262 L C -1.881 175.134 176.870 0.241 0.000 1.000 262 L CA -2.365 52.591 54.840 0.194 0.000 0.819 262 L CB 2.432 44.586 42.059 0.158 0.000 1.284 262 L HN -0.050 nan 8.230 nan 0.000 0.418 263 P HA 0.203 nan 4.420 nan 0.000 0.274 263 P C -1.081 176.377 177.300 0.264 0.000 1.246 263 P CA -0.386 62.906 63.100 0.320 0.000 0.795 263 P CB 1.328 33.305 31.700 0.462 0.000 1.006 264 A N 1.484 124.478 122.820 0.291 0.000 2.320 264 A HA 0.416 4.737 4.320 0.001 0.000 0.334 264 A C 0.135 177.910 177.584 0.317 0.000 1.147 264 A CA -0.673 51.504 52.037 0.232 0.000 0.820 264 A CB -0.135 18.956 19.000 0.153 0.000 1.218 264 A HN 0.519 nan 8.150 nan 0.000 0.482 265 N N -0.126 118.730 118.700 0.261 0.000 2.374 265 N HA 0.439 5.180 4.740 0.001 0.000 0.241 265 N C -0.176 175.482 175.510 0.246 0.000 1.262 265 N CA 1.373 54.608 53.050 0.307 0.000 0.880 265 N CB 0.672 39.303 38.487 0.239 0.000 1.105 265 N HN 0.929 nan 8.380 nan 0.000 0.438 266 A N -0.180 122.795 122.820 0.258 0.000 2.539 266 A HA 0.847 5.168 4.320 0.001 0.000 0.296 266 A C -0.576 177.063 177.584 0.090 0.000 1.073 266 A CA -0.168 51.916 52.037 0.078 0.000 0.700 266 A CB 1.045 19.949 19.000 -0.160 0.000 1.296 266 A HN 0.731 nan 8.150 nan 0.000 0.405 274 V N 0.465 120.283 119.914 -0.159 0.000 3.188 274 V HA 0.852 4.973 4.120 0.001 0.000 0.305 274 V C -1.734 174.124 176.094 -0.393 0.000 1.232 274 V CA -0.448 61.674 62.300 -0.297 0.000 1.043 274 V CB 2.234 33.806 31.823 -0.419 0.000 1.068 274 V HN 0.721 nan 8.190 nan 0.000 0.439 275 E N 2.330 122.185 120.200 -0.575 0.000 2.408 275 E HA 0.661 5.012 4.350 0.001 0.000 0.275 275 E C -2.169 173.921 176.600 -0.849 0.000 0.935 275 E CA -0.716 55.292 56.400 -0.653 0.000 0.775 275 E CB 2.415 31.827 29.700 -0.480 0.000 1.277 275 E HN 0.344 nan 8.360 nan 0.000 0.455 276 F N 0.791 120.453 119.950 -0.481 0.000 2.539 276 F HA 0.431 4.959 4.527 0.001 0.000 0.318 276 F C -0.654 175.003 175.800 -0.237 0.000 1.135 276 F CA -0.822 56.974 58.000 -0.340 0.000 0.915 276 F CB 2.237 40.953 39.000 -0.473 0.000 1.176 276 F HN 0.297 nan 8.300 nan 0.000 0.440 277 V N 2.310 122.361 119.914 0.228 0.000 2.630 277 V HA 0.611 4.732 4.120 0.001 0.000 0.305 277 V C -0.582 175.745 176.094 0.389 0.000 1.046 277 V CA -0.808 61.641 62.300 0.248 0.000 0.934 277 V CB 1.992 33.880 31.823 0.107 0.000 1.003 277 V HN 0.932 nan 8.190 nan 0.000 0.451 278 C N 4.199 123.697 119.300 0.329 0.000 2.783 278 C HA 0.696 5.156 4.460 0.001 0.000 0.312 278 C C -1.068 173.963 174.990 0.068 0.000 1.182 278 C CA -0.743 58.366 59.018 0.152 0.000 1.432 278 C CB 1.663 29.381 27.740 -0.037 0.000 1.933 278 C HN 0.857 nan 8.230 nan 0.000 0.473 279 K N 4.347 124.755 120.400 0.012 0.000 2.535 279 K HA 0.602 4.923 4.320 0.001 0.000 0.253 279 K C -1.073 175.496 176.600 -0.052 0.000 0.953 279 K CA -0.238 56.047 56.287 -0.003 0.000 0.863 279 K CB 1.730 34.240 32.500 0.016 0.000 1.111 279 K HN 0.595 nan 8.250 nan 0.000 0.431 280 V N 2.452 122.332 119.914 -0.056 0.000 2.630 280 V HA 0.689 4.810 4.120 0.001 0.000 0.305 280 V C -0.131 175.935 176.094 -0.047 0.000 1.046 280 V CA -0.757 61.497 62.300 -0.076 0.000 0.934 280 V CB 1.394 33.162 31.823 -0.091 0.000 1.003 280 V HN 0.647 nan 8.190 nan 0.000 0.451 281 Y N 0.816 121.086 120.300 -0.051 0.000 2.406 281 Y HA 0.854 5.405 4.550 0.001 0.000 0.340 281 Y C -0.066 175.819 175.900 -0.024 0.000 0.975 281 Y CA -0.397 57.684 58.100 -0.031 0.000 1.056 281 Y CB 2.034 40.475 38.460 -0.031 0.000 1.210 281 Y HN 0.823 nan 8.280 nan 0.000 0.448 282 S N 0.959 116.654 115.700 -0.008 0.000 2.558 282 S HA 0.375 4.845 4.470 0.001 0.000 0.277 282 S C -0.449 174.160 174.600 0.014 0.000 1.143 282 S CA 0.172 58.375 58.200 0.006 0.000 0.865 282 S CB 1.843 65.043 63.200 0.001 0.000 1.102 282 S HN 0.999 nan 8.310 nan 0.000 0.454 283 D N 2.562 122.977 120.400 0.025 0.000 2.232 283 D HA 0.274 4.915 4.640 0.001 0.000 0.220 283 D C 0.955 177.266 176.300 0.018 0.000 0.982 283 D CA 1.178 55.192 54.000 0.024 0.000 0.892 283 D CB -0.269 40.550 40.800 0.031 0.000 1.040 283 D HN 0.818 nan 8.370 nan 0.000 0.463 284 A N 1.730 124.560 122.820 0.017 0.000 2.511 284 A HA 0.094 4.415 4.320 0.001 0.000 0.242 284 A C 0.273 177.867 177.584 0.016 0.000 1.069 284 A CA -0.170 51.874 52.037 0.013 0.000 0.763 284 A CB 0.135 19.141 19.000 0.010 0.000 1.001 284 A HN 0.240 nan 8.150 nan 0.000 0.498 285 Q N 2.157 121.967 119.800 0.017 0.000 2.262 285 Q HA 0.106 4.446 4.340 0.001 0.000 0.298 285 Q C -2.024 173.995 176.000 0.032 0.000 1.083 285 Q CA -0.429 55.389 55.803 0.024 0.000 0.962 285 Q CB 0.142 28.896 28.738 0.028 0.000 1.104 285 Q HN 0.574 nan 8.270 nan 0.000 0.376 286 P HA 0.200 nan 4.420 nan 0.000 0.287 286 P C -0.945 176.395 177.300 0.066 0.000 1.270 286 P CA -0.419 62.700 63.100 0.033 0.000 0.844 286 P CB 1.399 33.097 31.700 -0.002 0.000 1.068 287 H N 2.982 122.037 119.070 -0.024 0.000 2.551 287 H HA 0.444 5.001 4.556 0.001 0.000 0.321 287 H C -0.839 174.463 175.328 -0.044 0.000 1.028 287 H CA -0.663 55.371 56.048 -0.024 0.000 1.215 287 H CB 0.612 30.363 29.762 -0.017 0.000 1.414 287 H HN 0.300 nan 8.280 nan 0.000 0.480 288 I N 5.226 125.524 120.570 -0.453 0.000 2.412 288 I HA 0.221 4.392 4.170 0.001 0.000 0.296 288 I C -0.408 175.448 176.117 -0.435 0.000 0.987 288 I CA -0.525 60.551 61.300 -0.374 0.000 1.180 288 I CB 1.844 39.691 38.000 -0.254 0.000 1.340 288 I HN 0.600 nan 8.210 nan 0.000 0.455 289 Q N 4.039 123.636 119.800 -0.340 0.000 2.462 289 Q HA 0.496 4.837 4.340 0.001 0.000 0.285 289 Q C -2.167 173.691 176.000 -0.236 0.000 1.035 289 Q CA -1.035 54.652 55.803 -0.193 0.000 0.799 289 Q CB 1.890 30.575 28.738 -0.088 0.000 1.452 289 Q HN 0.504 nan 8.270 nan 0.000 0.404 290 W N 1.691 122.971 121.300 -0.035 0.000 2.529 290 W HA 0.673 5.334 4.660 0.001 0.000 0.321 290 W C -0.714 175.784 176.519 -0.034 0.000 1.047 290 W CA -0.405 56.930 57.345 -0.017 0.000 1.216 290 W CB 1.446 30.922 29.460 0.027 0.000 1.357 290 W HN 0.467 nan 8.180 nan 0.000 0.489 291 I N 3.231 123.885 120.570 0.141 0.000 2.569 291 I HA 0.626 4.796 4.170 0.001 0.000 0.296 291 I C 0.008 176.048 176.117 -0.128 0.000 1.028 291 I CA -1.217 60.078 61.300 -0.009 0.000 1.082 291 I CB 1.474 39.414 38.000 -0.100 0.000 1.264 291 I HN 0.305 nan 8.210 nan 0.000 0.429 292 K N 1.873 122.139 120.400 -0.224 0.000 2.244 292 K HA 0.676 4.997 4.320 0.001 0.000 0.260 292 K C -0.264 176.129 176.600 -0.346 0.000 0.951 292 K CA -0.465 55.538 56.287 -0.473 0.000 0.826 292 K CB 0.472 32.683 32.500 -0.482 0.000 1.108 292 K HN 0.892 nan 8.250 nan 0.000 0.433 293 H N 0.343 119.175 119.070 -0.398 0.000 2.934 293 H HA 0.645 5.202 4.556 0.001 0.000 0.273 293 H C 0.347 175.548 175.328 -0.211 0.000 1.121 293 H CA 0.062 55.945 56.048 -0.276 0.000 1.451 293 H CB 0.078 29.664 29.762 -0.293 0.000 1.469 293 H HN 1.197 nan 8.280 nan 0.000 0.476 308 Y N 2.675 122.941 120.300 -0.055 0.000 2.531 308 Y HA 0.557 5.107 4.550 0.001 0.000 0.347 308 Y C 0.102 175.954 175.900 -0.080 0.000 1.024 308 Y CA -0.492 57.574 58.100 -0.057 0.000 1.306 308 Y CB 0.276 38.709 38.460 -0.045 0.000 1.149 308 Y HN 0.386 nan 8.280 nan 0.000 0.527 309 L N 3.604 124.778 121.223 -0.082 0.000 2.319 309 L HA 0.916 5.257 4.340 0.001 0.000 0.267 309 L C 0.185 177.008 176.870 -0.079 0.000 1.011 309 L CA -1.313 53.467 54.840 -0.100 0.000 0.818 309 L CB 1.971 43.964 42.059 -0.110 0.000 1.316 309 L HN 0.714 nan 8.230 nan 0.000 0.432 310 K N 1.287 121.636 120.400 -0.086 0.000 2.541 310 K HA 0.624 4.945 4.320 0.001 0.000 0.250 310 K C -1.031 175.548 176.600 -0.036 0.000 0.950 310 K CA -0.537 55.717 56.287 -0.055 0.000 0.805 310 K CB 1.580 34.045 32.500 -0.058 0.000 1.166 310 K HN 0.341 nan 8.250 nan 0.000 0.430 311 V N 5.275 125.185 119.914 -0.007 0.000 2.415 311 V HA 0.135 4.256 4.120 0.001 0.000 0.267 311 V C 1.527 177.653 176.094 0.053 0.000 1.042 311 V CA -0.149 62.166 62.300 0.026 0.000 1.000 311 V CB 0.262 32.105 31.823 0.033 0.000 1.015 311 V HN 0.859 nan 8.190 nan 0.000 0.478 312 L N 4.233 125.511 121.223 0.091 0.000 2.162 312 L HA 0.162 4.503 4.340 0.001 0.000 0.205 312 L C 0.951 177.891 176.870 0.117 0.000 1.086 312 L CA 0.963 55.868 54.840 0.109 0.000 0.778 312 L CB -0.245 41.906 42.059 0.154 0.000 0.928 312 L HN 0.752 nan 8.230 nan 0.000 0.446 313 K N -0.437 120.058 120.400 0.159 0.000 2.578 313 K HA 0.727 5.048 4.320 0.001 0.000 0.269 313 K C -1.686 175.002 176.600 0.147 0.000 0.941 313 K CA -0.743 55.634 56.287 0.150 0.000 0.847 313 K CB 2.309 34.906 32.500 0.163 0.000 1.397 313 K HN -0.143 nan 8.250 nan 0.000 0.422 314 A N 1.357 124.236 122.820 0.099 0.000 2.486 314 A HA 0.789 5.110 4.320 0.001 0.000 0.300 314 A C -0.798 176.803 177.584 0.028 0.000 1.048 314 A CA -0.536 51.526 52.037 0.042 0.000 0.696 314 A CB 1.655 20.719 19.000 0.107 0.000 1.278 314 A HN 1.013 nan 8.150 nan 0.000 0.405 315 A N 0.645 123.397 122.820 -0.114 0.000 2.466 315 A HA 0.719 5.040 4.320 0.001 0.000 0.238 315 A C 0.860 178.518 177.584 0.123 0.000 1.074 315 A CA 0.855 52.867 52.037 -0.043 0.000 0.774 315 A CB 0.091 18.993 19.000 -0.163 0.000 1.015 315 A HN 2.708 nan 8.150 nan 0.000 0.498 316 G N -1.092 107.770 108.800 0.102 0.000 2.317 316 G HA2 0.366 4.327 3.960 0.001 0.000 0.293 316 G HA3 0.366 4.327 3.960 0.001 0.000 0.293 316 G C 0.292 175.233 174.900 0.069 0.000 1.287 316 G CA -0.021 45.145 45.100 0.109 0.000 0.850 316 G HN 0.967 nan 8.290 nan 0.000 0.515 317 V N 0.265 120.212 119.914 0.056 0.000 2.392 317 V HA -0.168 3.952 4.120 0.001 0.000 0.249 317 V C 2.300 178.417 176.094 0.038 0.000 1.059 317 V CA 2.599 64.924 62.300 0.041 0.000 1.051 317 V CB -0.602 31.240 31.823 0.032 0.000 0.658 317 V HN 0.644 nan 8.190 nan 0.000 0.455 318 N N -1.349 117.376 118.700 0.042 0.000 2.336 318 N HA 0.022 4.763 4.740 0.001 0.000 0.189 318 N C -0.139 175.397 175.510 0.043 0.000 1.113 318 N CA 0.341 53.414 53.050 0.038 0.000 0.858 318 N CB 0.473 38.981 38.487 0.036 0.000 0.970 318 N HN 0.366 nan 8.380 nan 0.000 0.471 319 T N 0.117 114.702 114.554 0.051 0.000 3.296 319 T HA 0.139 4.490 4.350 0.001 0.000 0.333 319 T C -0.196 174.536 174.700 0.053 0.000 1.280 319 T CA -0.527 61.606 62.100 0.055 0.000 1.558 319 T CB 0.994 69.900 68.868 0.064 0.000 0.929 319 T HN -0.138 nan 8.240 nan 0.000 0.596 320 T N 2.288 116.870 114.554 0.048 0.000 2.856 320 T HA -0.026 4.325 4.350 0.001 0.000 0.329 320 T C 1.241 175.968 174.700 0.044 0.000 1.094 320 T CA 0.065 62.191 62.100 0.044 0.000 1.112 320 T CB 0.372 69.263 68.868 0.039 0.000 1.009 320 T HN 0.374 nan 8.240 nan 0.000 0.550 321 D N 1.822 122.244 120.400 0.037 0.000 2.264 321 D HA -0.049 4.592 4.640 0.001 0.000 0.208 321 D C 2.347 178.673 176.300 0.043 0.000 0.966 321 D CA 1.197 55.217 54.000 0.033 0.000 0.864 321 D CB -0.210 40.604 40.800 0.023 0.000 0.933 321 D HN 0.667 nan 8.370 nan 0.000 0.499 322 K N 1.006 121.432 120.400 0.044 0.000 2.113 322 K HA -0.138 4.182 4.320 0.001 0.000 0.208 322 K C 1.897 178.535 176.600 0.064 0.000 1.047 322 K CA 2.070 58.385 56.287 0.047 0.000 0.928 322 K CB -1.120 31.404 32.500 0.041 0.000 0.716 322 K HN 0.442 nan 8.250 nan 0.000 0.446 323 E N -0.269 119.977 120.200 0.076 0.000 2.660 323 E HA 0.429 4.779 4.350 0.001 0.000 0.216 323 E C 1.319 177.995 176.600 0.127 0.000 0.986 323 E CA 0.137 56.600 56.400 0.104 0.000 1.037 323 E CB 0.124 29.889 29.700 0.108 0.000 1.041 323 E HN 0.375 nan 8.360 nan 0.000 0.480 324 I N 0.913 121.555 120.570 0.119 0.000 2.761 324 I HA -0.017 4.153 4.170 0.001 0.000 0.261 324 I C 1.421 177.706 176.117 0.279 0.000 1.198 324 I CA 1.213 62.611 61.300 0.163 0.000 1.482 324 I CB -0.194 37.855 38.000 0.082 0.000 1.100 324 I HN 0.390 nan 8.210 nan 0.000 0.445 325 E N -0.140 120.186 120.200 0.210 0.000 2.511 325 E HA 0.021 4.372 4.350 0.001 0.000 0.196 325 E C -0.080 176.734 176.600 0.356 0.000 1.066 325 E CA 0.032 56.592 56.400 0.267 0.000 0.871 325 E CB 0.381 30.159 29.700 0.130 0.000 0.863 325 E HN 0.161 nan 8.360 nan 0.000 0.520 326 V N 1.689 121.716 119.914 0.189 0.000 2.588 326 V HA 0.279 4.399 4.120 0.001 0.000 0.304 326 V C -0.871 174.941 176.094 -0.470 0.000 1.042 326 V CA -0.964 61.248 62.300 -0.148 0.000 0.877 326 V CB 1.965 33.625 31.823 -0.272 0.000 0.996 326 V HN 0.005 nan 8.190 nan 0.000 0.425 327 L N 5.732 126.428 121.223 -0.879 0.000 2.305 327 L HA 0.648 4.989 4.340 0.001 0.000 0.284 327 L C -1.236 175.191 176.870 -0.738 0.000 1.013 327 L CA -0.009 54.276 54.840 -0.924 0.000 0.819 327 L CB 1.040 42.184 42.059 -1.525 0.000 1.227 327 L HN 0.557 nan 8.230 nan 0.000 0.417 328 Y N 5.512 125.650 120.300 -0.270 0.000 2.342 328 Y HA 0.646 5.197 4.550 0.001 0.000 0.334 328 Y C -0.071 175.719 175.900 -0.182 0.000 1.067 328 Y CA -0.558 57.412 58.100 -0.216 0.000 1.128 328 Y CB 1.502 39.874 38.460 -0.146 0.000 1.200 328 Y HN 0.376 nan 8.280 nan 0.000 0.464 329 I N 3.321 123.863 120.570 -0.047 0.000 2.503 329 I HA 0.564 4.735 4.170 0.001 0.000 0.282 329 I C -0.073 176.016 176.117 -0.045 0.000 1.059 329 I CA -0.612 60.654 61.300 -0.057 0.000 1.081 329 I CB 1.145 39.070 38.000 -0.125 0.000 1.210 329 I HN 0.721 nan 8.210 nan 0.000 0.450 330 R N 2.845 123.335 120.500 -0.018 0.000 2.598 330 R HA 0.728 5.069 4.340 0.001 0.000 0.279 330 R C 0.720 177.010 176.300 -0.016 0.000 0.984 330 R CA 0.091 56.177 56.100 -0.023 0.000 0.999 330 R CB 0.211 30.496 30.300 -0.026 0.000 1.114 330 R HN 1.043 nan 8.270 nan 0.000 0.493 331 N N -1.467 117.222 118.700 -0.018 0.000 2.688 331 N HA 0.237 4.978 4.740 0.001 0.000 0.258 331 N C 0.495 176.005 175.510 0.000 0.000 1.016 331 N CA 1.159 54.204 53.050 -0.009 0.000 0.747 331 N CB -2.397 36.087 38.487 -0.006 0.000 0.895 331 N HN 2.316 nan 8.380 nan 0.000 0.543 332 V N -1.291 118.622 119.914 -0.002 0.000 2.872 332 V HA 0.803 4.924 4.120 0.001 0.000 0.307 332 V C 1.260 177.369 176.094 0.025 0.000 1.072 332 V CA 1.241 63.549 62.300 0.014 0.000 1.148 332 V CB 0.507 32.336 31.823 0.009 0.000 0.954 332 V HN 1.569 nan 8.190 nan 0.000 0.490 333 T N 0.853 115.431 114.554 0.040 0.000 2.938 333 T HA 0.664 5.014 4.350 0.001 0.000 0.285 333 T C 0.897 175.630 174.700 0.055 0.000 1.028 333 T CA 0.192 62.316 62.100 0.041 0.000 1.005 333 T CB 0.725 69.616 68.868 0.038 0.000 1.157 333 T HN 1.790 nan 8.240 nan 0.000 0.550 334 F N 0.129 120.110 119.950 0.052 0.000 2.365 334 F HA 0.359 4.887 4.527 0.001 0.000 0.300 334 F C 2.462 178.307 175.800 0.075 0.000 1.090 334 F CA 1.754 59.792 58.000 0.063 0.000 1.408 334 F CB -1.710 37.321 39.000 0.051 0.000 1.060 334 F HN 0.898 nan 8.300 nan 0.000 0.534 335 E N 0.161 120.400 120.200 0.065 0.000 2.204 335 E HA -0.194 4.157 4.350 0.001 0.000 0.194 335 E C 1.560 178.212 176.600 0.087 0.000 0.989 335 E CA 1.134 57.572 56.400 0.064 0.000 0.824 335 E CB -1.120 28.608 29.700 0.047 0.000 0.756 335 E HN 0.697 nan 8.360 nan 0.000 0.477 336 D N 0.094 120.562 120.400 0.113 0.000 2.269 336 D HA 0.125 4.766 4.640 0.001 0.000 0.208 336 D C 1.158 177.613 176.300 0.258 0.000 0.963 336 D CA 0.837 54.948 54.000 0.185 0.000 0.864 336 D CB -0.337 40.566 40.800 0.171 0.000 0.936 336 D HN 0.544 nan 8.370 nan 0.000 0.505 337 A N 0.354 123.295 122.820 0.202 0.000 2.555 337 A HA 0.450 4.770 4.320 0.001 0.000 0.233 337 A C 1.045 178.760 177.584 0.219 0.000 1.060 337 A CA 0.970 53.155 52.037 0.247 0.000 0.759 337 A CB 0.168 19.293 19.000 0.209 0.000 0.995 337 A HN 0.335 nan 8.150 nan 0.000 0.506 338 G N 0.029 108.969 108.800 0.233 0.000 2.357 338 G HA2 0.285 4.246 3.960 0.001 0.000 0.289 338 G HA3 0.285 4.246 3.960 0.001 0.000 0.289 338 G C -0.894 173.598 174.900 -0.681 0.000 1.302 338 G CA -0.235 44.807 45.100 -0.096 0.000 0.936 338 G HN 0.958 nan 8.290 nan 0.000 0.513 339 E N -0.185 119.370 120.200 -1.074 0.000 2.167 339 E HA 0.555 4.906 4.350 0.001 0.000 0.284 339 E C -1.095 175.050 176.600 -0.759 0.000 1.016 339 E CA -0.475 55.204 56.400 -1.202 0.000 0.817 339 E CB 0.553 29.450 29.700 -1.338 0.000 1.080 339 E HN 0.364 nan 8.360 nan 0.000 0.397 340 Y N 1.938 121.912 120.300 -0.542 0.000 2.360 340 Y HA 0.329 4.880 4.550 0.001 0.000 0.337 340 Y C 0.127 175.883 175.900 -0.241 0.000 1.039 340 Y CA -0.553 57.313 58.100 -0.389 0.000 1.109 340 Y CB 2.312 40.369 38.460 -0.671 0.000 1.201 340 Y HN 0.307 nan 8.280 nan 0.000 0.458 341 T N 2.301 116.851 114.554 -0.006 0.000 2.848 341 T HA 0.263 4.613 4.350 0.001 0.000 0.285 341 T C -1.245 173.374 174.700 -0.136 0.000 0.995 341 T CA -0.591 61.484 62.100 -0.041 0.000 0.970 341 T CB 0.940 69.726 68.868 -0.136 0.000 0.976 341 T HN 0.774 nan 8.240 nan 0.000 0.441 342 C N 5.775 124.868 119.300 -0.345 0.000 2.265 342 C HA 0.801 5.262 4.460 0.001 0.000 0.332 342 C C -0.148 174.620 174.990 -0.370 0.000 1.248 342 C CA -0.736 57.794 59.018 -0.814 0.000 1.727 342 C CB -1.670 25.399 27.740 -1.118 0.000 2.348 342 C HN 0.926 nan 8.230 nan 0.000 0.519 343 L N 6.753 127.781 121.223 -0.325 0.000 2.333 343 L HA 0.795 5.136 4.340 0.001 0.000 0.280 343 L C -0.095 176.686 176.870 -0.149 0.000 1.004 343 L CA 0.005 54.770 54.840 -0.125 0.000 0.820 343 L CB 1.443 43.448 42.059 -0.089 0.000 1.247 343 L HN 0.862 nan 8.230 nan 0.000 0.416 344 A N 3.585 126.350 122.820 -0.091 0.000 2.343 344 A HA 0.884 5.204 4.320 0.001 0.000 0.316 344 A C -0.389 177.188 177.584 -0.013 0.000 1.104 344 A CA -0.084 51.903 52.037 -0.084 0.000 0.768 344 A CB 1.456 20.382 19.000 -0.124 0.000 1.213 344 A HN 0.820 nan 8.150 nan 0.000 0.456 345 G N 1.439 110.254 108.800 0.026 0.000 2.620 345 G HA2 0.598 4.559 3.960 0.001 0.000 0.301 345 G HA3 0.598 4.559 3.960 0.001 0.000 0.301 345 G C -1.044 173.886 174.900 0.050 0.000 1.347 345 G CA -0.651 44.475 45.100 0.044 0.000 0.971 345 G HN 1.087 nan 8.290 nan 0.000 0.488 346 N N -1.880 116.838 118.700 0.031 0.000 3.102 346 N HA 0.410 5.150 4.740 0.001 0.000 0.299 346 N C 1.325 176.842 175.510 0.012 0.000 1.482 346 N CA -0.029 53.036 53.050 0.024 0.000 0.785 346 N CB 0.920 39.418 38.487 0.019 0.000 1.680 346 N HN 0.481 nan 8.380 nan 0.000 0.594 347 S N -0.606 115.096 115.700 0.005 0.000 2.419 347 S HA -0.126 4.345 4.470 0.001 0.000 0.235 347 S C 1.500 176.098 174.600 -0.004 0.000 1.019 347 S CA 0.880 59.079 58.200 -0.003 0.000 0.982 347 S CB -0.879 62.316 63.200 -0.007 0.000 0.789 347 S HN 0.544 nan 8.310 nan 0.000 0.490 348 I N 1.204 121.772 120.570 -0.002 0.000 2.333 348 I HA 0.275 4.446 4.170 0.001 0.000 0.246 348 I C 1.581 177.699 176.117 0.002 0.000 1.106 348 I CA 0.781 62.077 61.300 -0.006 0.000 1.411 348 I CB -0.420 37.573 38.000 -0.012 0.000 1.082 348 I HN 0.579 nan 8.210 nan 0.000 0.420 349 G N 0.151 108.957 108.800 0.010 0.000 2.428 349 G HA2 0.543 4.504 3.960 0.001 0.000 0.304 349 G HA3 0.543 4.504 3.960 0.001 0.000 0.304 349 G C -1.601 173.313 174.900 0.025 0.000 1.303 349 G CA -0.648 44.462 45.100 0.017 0.000 0.825 349 G HN -0.068 nan 8.290 nan 0.000 0.484 350 I N 0.337 120.929 120.570 0.037 0.000 2.646 350 I HA 0.649 4.820 4.170 0.001 0.000 0.299 350 I C -0.208 175.934 176.117 0.041 0.000 1.036 350 I CA -0.721 60.615 61.300 0.060 0.000 1.074 350 I CB 2.384 40.449 38.000 0.109 0.000 1.258 350 I HN 0.381 nan 8.210 nan 0.000 0.430 351 S N 4.420 120.135 115.700 0.024 0.000 2.569 351 S HA 0.838 5.309 4.470 0.001 0.000 0.280 351 S C -1.150 173.445 174.600 -0.009 0.000 1.111 351 S CA -0.571 57.573 58.200 -0.094 0.000 0.887 351 S CB 2.122 65.237 63.200 -0.142 0.000 1.095 351 S HN 0.497 nan 8.310 nan 0.000 0.476 352 F N -0.721 119.190 119.950 -0.064 0.000 2.650 352 F HA 0.608 5.136 4.527 0.001 0.000 0.310 352 F C -1.174 174.691 175.800 0.109 0.000 1.112 352 F CA -0.814 57.142 58.000 -0.074 0.000 0.986 352 F CB 0.801 39.759 39.000 -0.070 0.000 1.285 352 F HN 0.616 nan 8.300 nan 0.000 0.440 353 H N 0.862 119.985 119.070 0.088 0.000 2.637 353 H HA 0.766 5.323 4.556 0.001 0.000 0.363 353 H C -1.036 174.339 175.328 0.080 0.000 1.131 353 H CA -1.279 54.800 56.048 0.051 0.000 1.183 353 H CB 2.404 32.161 29.762 -0.009 0.000 1.637 353 H HN 0.782 nan 8.280 nan 0.000 0.531 354 S N 0.985 116.801 115.700 0.193 0.000 2.600 354 S HA 0.803 5.273 4.470 0.001 0.000 0.300 354 S C -0.769 173.881 174.600 0.082 0.000 1.087 354 S CA -0.754 57.502 58.200 0.093 0.000 0.965 354 S CB 2.121 65.354 63.200 0.056 0.000 1.089 354 S HN 0.761 nan 8.310 nan 0.000 0.496 355 A N 1.190 124.014 122.820 0.007 0.000 2.566 355 A HA 0.789 5.109 4.320 0.001 0.000 0.292 355 A C -2.057 175.550 177.584 0.039 0.000 1.112 355 A CA -0.658 51.428 52.037 0.081 0.000 0.707 355 A CB 1.175 20.228 19.000 0.089 0.000 1.302 355 A HN 0.744 nan 8.150 nan 0.000 0.409 356 W N 0.951 122.325 121.300 0.122 0.000 2.606 356 W HA 0.577 5.238 4.660 0.001 0.000 0.332 356 W C -1.580 175.100 176.519 0.268 0.000 1.052 356 W CA -0.614 56.831 57.345 0.167 0.000 1.223 356 W CB 1.916 31.447 29.460 0.118 0.000 1.383 356 W HN 0.613 nan 8.180 nan 0.000 0.524 357 L N 4.294 125.813 121.223 0.493 0.000 2.287 357 L HA 0.467 4.808 4.340 0.001 0.000 0.287 357 L C -0.245 176.873 176.870 0.413 0.000 1.022 357 L CA 0.238 55.353 54.840 0.457 0.000 0.814 357 L CB 1.452 43.767 42.059 0.426 0.000 1.217 357 L HN 0.175 nan 8.230 nan 0.000 0.420 358 T N 5.547 120.273 114.554 0.287 0.000 2.758 358 T HA 0.694 5.045 4.350 0.001 0.000 0.285 358 T C -0.057 174.724 174.700 0.135 0.000 0.981 358 T CA -0.066 62.160 62.100 0.210 0.000 0.965 358 T CB 1.255 70.210 68.868 0.145 0.000 0.927 358 T HN 0.650 nan 8.240 nan 0.000 0.448 359 V N 3.095 123.083 119.914 0.123 0.000 2.357 359 V HA 0.888 5.009 4.120 0.001 0.000 0.284 359 V C 0.265 176.396 176.094 0.063 0.000 1.018 359 V CA -0.960 61.390 62.300 0.083 0.000 0.841 359 V CB 0.425 32.300 31.823 0.088 0.000 0.991 359 V HN 1.062 nan 8.190 nan 0.000 0.437 360 L N 0.000 121.250 121.223 0.044 0.000 2.949 360 L HA 0.000 4.341 4.340 0.001 0.000 0.249 360 L CA 0.000 54.860 54.840 0.033 0.000 0.813 360 L CB 0.000 42.074 42.059 0.025 0.000 0.961 360 L HN 0.000 nan 8.230 nan 0.000 0.502