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 1iil_1_E DATA FIRST_RESID 150 DATA SEQUENCE NKRAPYWTNT EKMEKRLHAV PAANTVKFRC PAGGNPMPTM RWLKNGKEFK DATA SEQUENCE QEHRIGGYKV RNQHWSLIME SVVPSDKGNY TCVVENEYGS INHTYHLDVV DATA SEQUENCE ERSRHRPILQ 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 0.000 175.515 175.510 0.008 0.000 1.280 150 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 150 N CB 0.000 38.488 38.487 0.002 0.000 1.341 151 K N 1.439 121.836 120.400 -0.006 0.000 2.298 151 K HA 0.605 4.930 4.320 0.009 0.000 0.280 151 K C 0.468 177.028 176.600 -0.068 0.000 1.032 151 K CA -0.107 56.205 56.287 0.041 0.000 0.958 151 K CB 1.195 33.729 32.500 0.058 0.000 0.978 151 K HN 0.899 nan 8.250 nan 0.000 0.472 152 R N -0.464 120.087 120.500 0.085 0.000 2.690 152 R HA 0.613 4.958 4.340 0.009 0.000 0.269 152 R C -1.001 175.431 176.300 0.220 0.000 1.037 152 R CA -0.961 55.158 56.100 0.031 0.000 0.877 152 R CB 0.757 31.032 30.300 -0.042 0.000 1.255 152 R HN 0.448 nan 8.270 nan 0.000 0.467 153 A N 1.989 124.897 122.820 0.147 0.000 2.386 153 A HA 0.445 4.771 4.320 0.009 0.000 0.246 153 A C -2.001 175.640 177.584 0.095 0.000 1.089 153 A CA -1.213 50.909 52.037 0.142 0.000 0.790 153 A CB -0.418 18.622 19.000 0.066 0.000 1.042 153 A HN 0.651 nan 8.150 nan 0.000 0.497 154 P HA 0.307 nan 4.420 nan 0.000 0.271 154 P C -1.362 175.831 177.300 -0.177 0.000 1.218 154 P CA 0.676 63.694 63.100 -0.136 0.000 0.780 154 P CB 0.282 31.818 31.700 -0.273 0.000 0.901 155 Y N -1.889 118.143 120.300 -0.447 0.000 2.581 155 Y HA 0.544 5.099 4.550 0.009 0.000 0.337 155 Y C -1.364 174.289 175.900 -0.413 0.000 1.108 155 Y CA -1.923 55.885 58.100 -0.487 0.000 1.033 155 Y CB 0.402 38.716 38.460 -0.243 0.000 1.318 155 Y HN 0.312 nan 8.280 nan 0.000 0.459 156 W N 2.579 123.801 121.300 -0.131 0.000 2.368 156 W HA 0.367 5.034 4.660 0.013 0.000 0.316 156 W C 0.888 177.305 176.519 -0.171 0.000 1.375 156 W CA 0.082 57.296 57.345 -0.218 0.000 1.261 156 W CB 1.486 30.869 29.460 -0.129 0.000 1.298 156 W HN 0.829 nan 8.180 nan 0.000 0.539 157 T N -1.679 112.858 114.554 -0.028 0.000 3.081 157 T HA -0.032 4.323 4.350 0.009 0.000 0.255 157 T C 0.479 175.223 174.700 0.072 0.000 1.113 157 T CA 0.249 62.344 62.100 -0.008 0.000 1.082 157 T CB 0.017 68.817 68.868 -0.113 0.000 0.939 157 T HN 0.412 nan 8.240 nan 0.000 0.506 158 N N 1.382 120.123 118.700 0.069 0.000 2.751 158 N HA 0.066 4.811 4.740 0.009 0.000 0.238 158 N C 0.660 176.178 175.510 0.015 0.000 1.351 158 N CA 0.262 53.345 53.050 0.055 0.000 0.751 158 N CB 1.528 40.049 38.487 0.057 0.000 1.342 158 N HN 0.318 nan 8.380 nan 0.000 0.540 159 T N -1.770 112.796 114.554 0.020 0.000 3.051 159 T HA -0.042 4.313 4.350 0.009 0.000 0.269 159 T C 1.697 176.372 174.700 -0.042 0.000 1.127 159 T CA 1.674 63.743 62.100 -0.053 0.000 1.107 159 T CB -0.013 68.854 68.868 -0.002 0.000 0.898 159 T HN 0.414 nan 8.240 nan 0.000 0.517 160 E N 1.976 122.177 120.200 0.002 0.000 2.047 160 E HA -0.020 4.335 4.350 0.009 0.000 0.191 160 E C 2.291 178.904 176.600 0.023 0.000 0.987 160 E CA 1.809 58.218 56.400 0.015 0.000 0.799 160 E CB -1.406 28.309 29.700 0.026 0.000 0.752 160 E HN 0.869 nan 8.360 nan 0.000 0.449 161 K N -0.204 120.213 120.400 0.028 0.000 2.574 161 K HA 0.260 4.585 4.320 0.009 0.000 0.193 161 K C 1.927 178.587 176.600 0.100 0.000 1.035 161 K CA 1.362 57.686 56.287 0.061 0.000 0.982 161 K CB -0.509 32.032 32.500 0.069 0.000 0.795 161 K HN 0.560 nan 8.250 nan 0.000 0.491 162 M N -0.760 118.850 119.600 0.016 0.000 2.308 162 M HA 0.112 4.597 4.480 0.009 0.000 0.269 162 M C 2.397 178.725 176.300 0.047 0.000 1.040 162 M CA 0.783 56.067 55.300 -0.026 0.000 1.024 162 M CB 0.940 33.209 32.600 -0.551 0.000 1.465 162 M HN 0.474 nan 8.290 nan 0.000 0.517 163 E N 1.936 122.170 120.200 0.057 0.000 2.153 163 E HA -0.136 4.219 4.350 0.009 0.000 0.194 163 E C 1.260 177.956 176.600 0.160 0.000 0.988 163 E CA 1.060 57.509 56.400 0.082 0.000 0.811 163 E CB -0.352 29.377 29.700 0.048 0.000 0.746 163 E HN 0.499 nan 8.360 nan 0.000 0.466 164 K N 0.564 121.087 120.400 0.205 0.000 2.278 164 K HA 0.151 4.476 4.320 0.009 0.000 0.289 164 K C 0.897 177.764 176.600 0.444 0.000 1.080 164 K CA -0.231 56.171 56.287 0.191 0.000 0.934 164 K CB 0.139 32.650 32.500 0.018 0.000 1.093 164 K HN 0.220 nan 8.250 nan 0.000 0.459 165 R N 2.204 122.922 120.500 0.363 0.000 2.080 165 R HA 0.006 4.351 4.340 0.009 0.000 0.222 165 R C 0.457 177.045 176.300 0.481 0.000 1.107 165 R CA 0.393 56.755 56.100 0.437 0.000 0.980 165 R CB 0.004 30.416 30.300 0.187 0.000 0.879 165 R HN 0.376 nan 8.270 nan 0.000 0.439 166 L N 1.817 123.238 121.223 0.329 0.000 2.257 166 L HA 0.243 4.588 4.340 0.009 0.000 0.290 166 L C -1.326 175.720 176.870 0.294 0.000 1.044 166 L CA -0.382 54.653 54.840 0.324 0.000 0.810 166 L CB 0.819 43.003 42.059 0.208 0.000 1.193 166 L HN 0.028 nan 8.230 nan 0.000 0.425 167 H N 4.670 123.860 119.070 0.200 0.000 2.623 167 H HA 0.689 5.251 4.556 0.010 0.000 0.299 167 H C -0.341 175.040 175.328 0.088 0.000 1.052 167 H CA -0.064 56.061 56.048 0.128 0.000 1.231 167 H CB 1.301 31.154 29.762 0.152 0.000 1.389 167 H HN 0.757 nan 8.280 nan 0.000 0.469 168 A N 3.729 126.622 122.820 0.122 0.000 2.258 168 A HA 0.624 4.949 4.320 0.009 0.000 0.316 168 A C -0.374 177.235 177.584 0.043 0.000 1.279 168 A CA -0.606 51.484 52.037 0.088 0.000 0.876 168 A CB 0.170 19.214 19.000 0.074 0.000 1.170 168 A HN 0.555 nan 8.150 nan 0.000 0.520 169 V N 0.350 120.282 119.914 0.031 0.000 3.040 169 V HA 0.865 4.990 4.120 0.009 0.000 0.312 169 V C -3.015 173.079 176.094 0.001 0.000 1.115 169 V CA -2.556 59.745 62.300 0.001 0.000 0.998 169 V CB 2.224 34.032 31.823 -0.025 0.000 1.042 169 V HN 0.663 nan 8.190 nan 0.000 0.433 170 P HA 0.333 nan 4.420 nan 0.000 0.275 170 P C -0.030 177.267 177.300 -0.004 0.000 1.227 170 P CA 0.223 63.323 63.100 0.001 0.000 0.781 170 P CB 1.158 32.856 31.700 -0.002 0.000 0.906 171 A N 2.946 125.769 122.820 0.005 0.000 2.520 171 A HA 0.356 4.681 4.320 0.009 0.000 0.235 171 A C 1.358 178.940 177.584 -0.003 0.000 1.065 171 A CA 0.855 52.895 52.037 0.004 0.000 0.764 171 A CB -1.180 17.828 19.000 0.014 0.000 1.002 171 A HN 0.882 nan 8.150 nan 0.000 0.502 172 A N 1.465 124.280 122.820 -0.009 0.000 3.526 172 A HA -0.156 4.169 4.320 0.009 0.000 0.254 172 A C 0.463 178.031 177.584 -0.026 0.000 1.109 172 A CA 1.088 53.117 52.037 -0.013 0.000 1.395 172 A CB -2.651 16.346 19.000 -0.006 0.000 1.057 172 A HN 0.937 nan 8.150 nan 0.000 0.901 173 N N 0.316 118.994 118.700 -0.035 0.000 2.434 173 N HA 0.596 5.341 4.740 0.009 0.000 0.266 173 N C 0.112 175.577 175.510 -0.075 0.000 1.223 173 N CA 0.684 53.703 53.050 -0.051 0.000 0.972 173 N CB 0.583 39.039 38.487 -0.051 0.000 1.207 173 N HN 0.288 nan 8.380 nan 0.000 0.525 174 T N 0.218 114.718 114.554 -0.091 0.000 2.882 174 T HA 0.475 4.830 4.350 0.009 0.000 0.287 174 T C -0.314 174.274 174.700 -0.186 0.000 0.992 174 T CA -0.415 61.610 62.100 -0.125 0.000 1.076 174 T CB 0.739 69.541 68.868 -0.111 0.000 0.961 174 T HN 0.021 nan 8.240 nan 0.000 0.490 175 V N 3.365 123.112 119.914 -0.279 0.000 2.604 175 V HA 0.566 4.691 4.120 0.009 0.000 0.305 175 V C -0.138 175.603 176.094 -0.589 0.000 1.043 175 V CA -0.802 61.218 62.300 -0.466 0.000 0.888 175 V CB 1.915 33.367 31.823 -0.618 0.000 0.995 175 V HN 0.730 nan 8.190 nan 0.000 0.429 176 K N 3.751 123.767 120.400 -0.640 0.000 2.507 176 K HA 0.627 4.952 4.320 0.009 0.000 0.252 176 K C -1.943 174.266 176.600 -0.651 0.000 0.943 176 K CA -0.465 55.500 56.287 -0.536 0.000 0.808 176 K CB 1.268 33.611 32.500 -0.262 0.000 1.142 176 K HN 0.434 nan 8.250 nan 0.000 0.426 177 F N 2.850 122.571 119.950 -0.382 0.000 2.469 177 F HA 0.545 5.075 4.527 0.004 0.000 0.332 177 F C 0.284 176.110 175.800 0.044 0.000 1.103 177 F CA -0.652 57.118 58.000 -0.383 0.000 0.979 177 F CB 1.676 40.455 39.000 -0.368 0.000 1.137 177 F HN 0.293 nan 8.300 nan 0.000 0.463 178 R N 1.561 122.311 120.500 0.415 0.000 2.686 178 R HA 0.693 5.038 4.340 0.009 0.000 0.286 178 R C -1.632 174.948 176.300 0.467 0.000 0.969 178 R CA -0.648 55.735 56.100 0.471 0.000 0.898 178 R CB 1.982 32.451 30.300 0.282 0.000 1.183 178 R HN 0.649 nan 8.270 nan 0.000 0.456 179 C N 2.837 122.383 119.300 0.409 0.000 3.517 179 C HA 0.257 4.722 4.460 0.009 0.000 0.202 179 C C -2.487 172.575 174.990 0.120 0.000 1.370 179 C CA -1.632 57.421 59.018 0.059 0.000 1.308 179 C CB 0.384 28.084 27.740 -0.066 0.000 1.840 179 C HN 0.548 nan 8.230 nan 0.000 0.525 180 P HA 0.213 nan 4.420 nan 0.000 0.258 180 P C -0.040 177.038 177.300 -0.370 0.000 1.187 180 P CA 1.207 64.255 63.100 -0.086 0.000 0.767 180 P CB 0.473 32.212 31.700 0.065 0.000 0.770 181 A N 3.509 125.604 122.820 -1.208 0.000 2.435 181 A HA 0.926 5.251 4.320 0.009 0.000 0.296 181 A C -0.122 176.856 177.584 -1.009 0.000 1.147 181 A CA -0.355 51.033 52.037 -1.082 0.000 0.775 181 A CB 1.833 20.109 19.000 -1.206 0.000 1.340 181 A HN 0.519 nan 8.150 nan 0.000 0.427 182 G N -1.883 106.323 108.800 -0.991 0.000 2.695 182 G HA2 0.858 4.823 3.960 0.009 0.000 0.290 182 G HA3 0.858 4.823 3.960 0.009 0.000 0.290 182 G C -0.378 174.275 174.900 -0.412 0.000 1.410 182 G CA -0.206 44.471 45.100 -0.704 0.000 0.844 182 G HN 2.132 nan 8.290 nan 0.000 0.478 183 G N -0.775 108.052 108.800 0.045 0.000 2.347 183 G HA2 0.451 4.416 3.960 0.009 0.000 0.303 183 G HA3 0.451 4.416 3.960 0.009 0.000 0.303 183 G C -2.132 172.865 174.900 0.162 0.000 1.481 183 G CA -0.640 44.566 45.100 0.177 0.000 0.914 183 G HN 1.156 nan 8.290 nan 0.000 0.638 184 N N 1.022 119.828 118.700 0.177 0.000 2.533 184 N HA 0.626 5.371 4.740 0.009 0.000 0.289 184 N C -2.580 173.054 175.510 0.207 0.000 1.103 184 N CA -1.382 51.764 53.050 0.160 0.000 0.877 184 N CB 3.173 41.745 38.487 0.141 0.000 1.419 184 N HN 0.397 nan 8.380 nan 0.000 0.517 185 P HA 0.031 nan 4.420 nan 0.000 0.271 185 P C 0.029 177.377 177.300 0.080 0.000 1.233 185 P CA -0.371 62.772 63.100 0.072 0.000 0.789 185 P CB 0.581 32.293 31.700 0.020 0.000 0.951 186 M N 2.530 122.188 119.600 0.096 0.000 2.501 186 M HA 0.044 4.529 4.480 0.009 0.000 0.363 186 M C -1.696 174.693 176.300 0.147 0.000 1.708 186 M CA -0.933 54.454 55.300 0.145 0.000 1.078 186 M CB -0.972 31.715 32.600 0.144 0.000 2.107 186 M HN 0.261 nan 8.290 nan 0.000 0.466 187 P HA 0.127 nan 4.420 nan 0.000 0.272 187 P C -0.405 177.041 177.300 0.242 0.000 1.230 187 P CA -0.177 63.000 63.100 0.129 0.000 0.788 187 P CB 0.149 31.861 31.700 0.020 0.000 0.949 188 T N -1.279 113.369 114.554 0.157 0.000 2.918 188 T HA 0.612 4.967 4.350 0.009 0.000 0.283 188 T C 0.048 174.882 174.700 0.222 0.000 1.001 188 T CA -0.827 61.373 62.100 0.167 0.000 1.041 188 T CB 0.958 69.879 68.868 0.090 0.000 1.028 188 T HN 0.517 nan 8.240 nan 0.000 0.511 189 M N 1.470 121.207 119.600 0.228 0.000 2.326 189 M HA 0.588 5.073 4.480 0.009 0.000 0.306 189 M C -1.398 174.990 176.300 0.148 0.000 1.054 189 M CA -0.699 54.734 55.300 0.221 0.000 0.922 189 M CB 1.752 34.588 32.600 0.392 0.000 1.632 189 M HN 0.740 nan 8.290 nan 0.000 0.436 190 R N 2.998 123.519 120.500 0.035 0.000 2.744 190 R HA 0.571 4.916 4.340 0.009 0.000 0.279 190 R C -2.160 174.117 176.300 -0.039 0.000 0.977 190 R CA -0.464 55.695 56.100 0.097 0.000 0.906 190 R CB 2.028 32.384 30.300 0.093 0.000 1.197 190 R HN 0.670 nan 8.270 nan 0.000 0.463 191 W N 3.021 124.444 121.300 0.205 0.000 2.632 191 W HA 0.541 5.206 4.660 0.008 0.000 0.328 191 W C -0.677 175.958 176.519 0.193 0.000 1.044 191 W CA -0.469 57.001 57.345 0.208 0.000 1.225 191 W CB 1.213 30.821 29.460 0.247 0.000 1.396 191 W HN 0.158 nan 8.180 nan 0.000 0.499 192 L N 2.851 124.262 121.223 0.314 0.000 2.342 192 L HA 0.605 4.950 4.340 0.009 0.000 0.271 192 L C -0.220 176.613 176.870 -0.062 0.000 1.008 192 L CA -1.354 53.572 54.840 0.144 0.000 0.818 192 L CB 1.890 43.972 42.059 0.039 0.000 1.296 192 L HN 0.280 nan 8.230 nan 0.000 0.427 193 K N 2.412 122.659 120.400 -0.256 0.000 2.358 193 K HA 0.290 4.615 4.320 0.009 0.000 0.260 193 K C -0.578 175.762 176.600 -0.433 0.000 0.956 193 K CA -0.493 55.376 56.287 -0.697 0.000 0.834 193 K CB 0.751 32.654 32.500 -0.995 0.000 1.102 193 K HN 0.644 nan 8.250 nan 0.000 0.431 194 N N 3.254 121.699 118.700 -0.425 0.000 2.725 194 N HA -0.205 4.540 4.740 0.009 0.000 0.251 194 N C 0.522 175.938 175.510 -0.157 0.000 1.031 194 N CA 1.449 54.350 53.050 -0.248 0.000 0.720 194 N CB -1.350 37.003 38.487 -0.224 0.000 0.930 194 N HN 1.114 nan 8.380 nan 0.000 0.543 195 G N -1.544 107.176 108.800 -0.133 0.000 2.189 195 G HA2 -0.382 3.583 3.960 0.009 0.000 0.267 195 G HA3 -0.382 3.583 3.960 0.009 0.000 0.267 195 G C 0.100 174.975 174.900 -0.041 0.000 0.975 195 G CA 1.312 46.367 45.100 -0.075 0.000 0.644 195 G HN 0.603 nan 8.290 nan 0.000 0.537 196 K N 0.112 120.486 120.400 -0.044 0.000 2.340 196 K HA 0.532 4.857 4.320 0.009 0.000 0.244 196 K C 0.092 176.743 176.600 0.087 0.000 0.973 196 K CA -0.892 55.404 56.287 0.016 0.000 0.828 196 K CB 1.856 34.358 32.500 0.002 0.000 1.226 196 K HN 0.213 nan 8.250 nan 0.000 0.437 197 E N 1.937 122.228 120.200 0.152 0.000 2.568 197 E HA -0.118 4.237 4.350 0.009 0.000 0.262 197 E C -1.258 175.592 176.600 0.416 0.000 0.961 197 E CA 0.273 56.821 56.400 0.247 0.000 0.945 197 E CB 0.416 30.247 29.700 0.217 0.000 0.924 197 E HN 0.413 nan 8.360 nan 0.000 0.467 198 F N 4.755 124.859 119.950 0.257 0.000 2.371 198 F HA 0.298 4.831 4.527 0.009 0.000 0.363 198 F C -0.088 175.974 175.800 0.437 0.000 1.122 198 F CA -0.948 57.263 58.000 0.352 0.000 1.129 198 F CB 0.489 39.569 39.000 0.133 0.000 1.173 198 F HN 0.293 nan 8.300 nan 0.000 0.489 199 K N 4.134 124.804 120.400 0.450 0.000 2.123 199 K HA 0.196 4.521 4.320 0.009 0.000 0.248 199 K C 0.811 177.349 176.600 -0.104 0.000 0.969 199 K CA -0.903 55.354 56.287 -0.050 0.000 0.882 199 K CB 1.442 33.686 32.500 -0.426 0.000 1.080 199 K HN 0.590 nan 8.250 nan 0.000 0.441 200 Q N 1.402 121.081 119.800 -0.202 0.000 2.135 200 Q HA -0.202 4.143 4.340 0.009 0.000 0.204 200 Q C 1.498 177.413 176.000 -0.143 0.000 0.981 200 Q CA 1.580 57.204 55.803 -0.298 0.000 0.856 200 Q CB 0.045 28.576 28.738 -0.345 0.000 0.902 200 Q HN 0.688 nan 8.270 nan 0.000 0.425 201 E N -0.282 119.827 120.200 -0.151 0.000 2.478 201 E HA -0.172 4.183 4.350 0.009 0.000 0.198 201 E C 0.948 177.581 176.600 0.055 0.000 1.046 201 E CA 0.592 56.951 56.400 -0.069 0.000 0.870 201 E CB -0.237 29.411 29.700 -0.088 0.000 0.818 201 E HN 0.416 nan 8.360 nan 0.000 0.527 202 H N 1.764 120.918 119.070 0.141 0.000 2.545 202 H HA 0.077 4.638 4.556 0.009 0.000 0.282 202 H C 0.802 176.275 175.328 0.242 0.000 1.020 202 H CA 1.153 57.341 56.048 0.234 0.000 1.243 202 H CB 0.042 30.061 29.762 0.429 0.000 1.377 202 H HN 0.346 nan 8.280 nan 0.000 0.581 203 R N -0.634 120.049 120.500 0.305 0.000 2.707 203 R HA 0.284 4.629 4.340 0.009 0.000 0.272 203 R C -1.101 175.278 176.300 0.131 0.000 1.011 203 R CA -0.860 55.379 56.100 0.232 0.000 0.893 203 R CB 1.234 31.715 30.300 0.302 0.000 1.233 203 R HN -0.245 nan 8.270 nan 0.000 0.464 204 I N 2.030 122.657 120.570 0.097 0.000 2.668 204 I HA 0.123 4.298 4.170 0.009 0.000 0.285 204 I C 1.482 177.622 176.117 0.038 0.000 1.168 204 I CA 1.646 62.978 61.300 0.054 0.000 1.424 204 I CB 0.048 38.074 38.000 0.043 0.000 1.377 204 I HN 1.110 nan 8.210 nan 0.000 0.560 205 G N 4.238 113.043 108.800 0.009 0.000 2.176 205 G HA2 -0.123 3.842 3.960 0.009 0.000 0.253 205 G HA3 -0.123 3.842 3.960 0.009 0.000 0.253 205 G C 0.844 175.721 174.900 -0.037 0.000 0.979 205 G CA 0.420 45.511 45.100 -0.014 0.000 0.641 205 G HN 1.528 nan 8.290 nan 0.000 0.530 206 G N -0.650 108.136 108.800 -0.023 0.000 2.578 206 G HA2 0.250 4.215 3.960 0.009 0.000 0.275 206 G HA3 0.250 4.215 3.960 0.009 0.000 0.275 206 G C 0.063 174.950 174.900 -0.022 0.000 1.271 206 G CA 1.131 46.179 45.100 -0.086 0.000 0.941 206 G HN 2.290 nan 8.290 nan 0.000 0.564 207 Y N -2.316 117.874 120.300 -0.184 0.000 2.677 207 Y HA 0.872 5.428 4.550 0.009 0.000 0.334 207 Y C -0.275 175.536 175.900 -0.148 0.000 1.154 207 Y CA -1.361 56.639 58.100 -0.168 0.000 1.070 207 Y CB 1.092 39.417 38.460 -0.225 0.000 1.294 207 Y HN 0.651 nan 8.280 nan 0.000 0.475 208 K N 1.150 121.588 120.400 0.063 0.000 2.375 208 K HA 0.767 5.092 4.320 0.009 0.000 0.249 208 K C -1.829 174.816 176.600 0.074 0.000 0.942 208 K CA -1.153 55.128 56.287 -0.009 0.000 0.806 208 K CB 3.014 35.493 32.500 -0.036 0.000 1.227 208 K HN 0.528 nan 8.250 nan 0.000 0.430 209 V N 2.219 122.166 119.914 0.055 0.000 2.638 209 V HA 0.376 4.501 4.120 0.009 0.000 0.306 209 V C -1.051 175.072 176.094 0.050 0.000 1.052 209 V CA -0.776 61.577 62.300 0.088 0.000 0.885 209 V CB 1.832 33.766 31.823 0.185 0.000 0.999 209 V HN 0.581 nan 8.190 nan 0.000 0.424 210 R N 3.878 124.415 120.500 0.061 0.000 2.312 210 R HA 0.441 4.786 4.340 0.009 0.000 0.310 210 R C 0.976 177.237 176.300 -0.066 0.000 1.064 210 R CA -0.230 55.876 56.100 0.010 0.000 0.983 210 R CB 0.047 30.404 30.300 0.095 0.000 1.139 210 R HN 0.669 nan 8.270 nan 0.000 0.536 211 N N 2.059 120.665 118.700 -0.157 0.000 2.094 211 N HA -0.206 4.539 4.740 0.009 0.000 0.191 211 N C 0.578 175.704 175.510 -0.641 0.000 1.023 211 N CA 1.488 54.321 53.050 -0.361 0.000 0.857 211 N CB 0.257 38.560 38.487 -0.308 0.000 1.013 211 N HN 0.536 nan 8.380 nan 0.000 0.426 212 Q N 0.030 119.543 119.800 -0.479 0.000 2.181 212 Q HA -0.073 4.272 4.340 0.009 0.000 0.205 212 Q C 1.011 176.733 176.000 -0.462 0.000 0.980 212 Q CA 1.152 56.649 55.803 -0.509 0.000 0.862 212 Q CB -0.151 28.281 28.738 -0.509 0.000 0.905 212 Q HN 0.551 nan 8.270 nan 0.000 0.429 213 H N -2.959 116.034 119.070 -0.128 0.000 2.652 213 H HA 0.079 4.640 4.556 0.010 0.000 0.274 213 H C -0.468 175.015 175.328 0.260 0.000 1.021 213 H CA -0.313 55.783 56.048 0.081 0.000 1.187 213 H CB -0.136 29.676 29.762 0.083 0.000 1.505 213 H HN 0.287 nan 8.280 nan 0.000 0.530 214 W N 2.363 123.817 121.300 0.257 0.000 6.170 214 W HA -0.231 4.433 4.660 0.007 0.000 0.394 214 W C 0.166 176.952 176.519 0.445 0.000 1.480 214 W CA 0.725 58.261 57.345 0.318 0.000 1.027 214 W CB -2.422 27.197 29.460 0.265 0.000 2.638 214 W HN 0.167 nan 8.180 nan 0.000 1.547 215 S N -0.596 115.396 115.700 0.487 0.000 2.566 215 S HA 0.856 5.331 4.470 0.009 0.000 0.298 215 S C -0.962 173.693 174.600 0.092 0.000 1.083 215 S CA -1.318 57.098 58.200 0.360 0.000 0.978 215 S CB 2.665 65.988 63.200 0.206 0.000 1.073 215 S HN 0.422 nan 8.310 nan 0.000 0.491 216 L N 2.051 123.090 121.223 -0.306 0.000 2.333 216 L HA 0.714 5.059 4.340 0.009 0.000 0.280 216 L C -1.493 175.148 176.870 -0.383 0.000 1.004 216 L CA -0.702 53.749 54.840 -0.649 0.000 0.820 216 L CB 0.905 41.982 42.059 -1.636 0.000 1.247 216 L HN 0.822 nan 8.230 nan 0.000 0.416 217 I N 5.873 126.315 120.570 -0.212 0.000 2.436 217 I HA 0.454 4.629 4.170 0.009 0.000 0.289 217 I C -0.672 175.373 176.117 -0.120 0.000 1.010 217 I CA -0.476 60.709 61.300 -0.191 0.000 1.098 217 I CB 1.900 39.831 38.000 -0.115 0.000 1.266 217 I HN 0.589 nan 8.210 nan 0.000 0.434 218 M N 5.634 125.123 119.600 -0.185 0.000 2.190 218 M HA 0.389 4.875 4.480 0.009 0.000 0.312 218 M C -0.752 175.484 176.300 -0.107 0.000 0.990 218 M CA -0.428 54.816 55.300 -0.093 0.000 0.927 218 M CB 2.027 34.566 32.600 -0.102 0.000 1.571 218 M HN 0.471 nan 8.290 nan 0.000 0.427 219 E N 0.935 121.101 120.200 -0.057 0.000 2.283 219 E HA 0.401 4.756 4.350 0.009 0.000 0.271 219 E C -0.149 176.429 176.600 -0.037 0.000 1.031 219 E CA -0.551 55.815 56.400 -0.056 0.000 0.868 219 E CB 1.093 30.767 29.700 -0.044 0.000 1.094 219 E HN 0.690 nan 8.360 nan 0.000 0.401 220 S N 0.095 115.772 115.700 -0.039 0.000 3.524 220 S HA -0.158 4.317 4.470 0.009 0.000 0.377 220 S C 0.217 174.807 174.600 -0.016 0.000 0.949 220 S CA 0.345 58.531 58.200 -0.024 0.000 1.264 220 S CB -2.003 61.190 63.200 -0.012 0.000 0.918 220 S HN 0.510 nan 8.310 nan 0.000 0.517 221 V N -0.506 119.390 119.914 -0.031 0.000 2.999 221 V HA 0.692 4.817 4.120 0.009 0.000 0.307 221 V C 0.694 176.789 176.094 0.002 0.000 1.084 221 V CA 0.033 62.322 62.300 -0.019 0.000 1.155 221 V CB 1.284 33.078 31.823 -0.049 0.000 0.975 221 V HN 0.901 nan 8.190 nan 0.000 0.490 222 V N -0.600 119.325 119.914 0.019 0.000 3.130 222 V HA 0.610 4.735 4.120 0.009 0.000 0.310 222 V C -2.075 174.039 176.094 0.034 0.000 1.158 222 V CA -2.002 60.314 62.300 0.027 0.000 1.029 222 V CB 1.145 32.987 31.823 0.033 0.000 1.057 222 V HN 0.566 nan 8.190 nan 0.000 0.436 223 P HA -0.181 nan 4.420 nan 0.000 0.217 223 P C 1.756 179.083 177.300 0.046 0.000 1.151 223 P CA 2.499 65.622 63.100 0.039 0.000 0.849 223 P CB 0.040 31.761 31.700 0.036 0.000 0.787 224 S N -1.991 113.739 115.700 0.049 0.000 2.547 224 S HA -0.101 4.374 4.470 0.009 0.000 0.235 224 S C 1.418 176.062 174.600 0.073 0.000 0.980 224 S CA 0.888 59.121 58.200 0.055 0.000 0.941 224 S CB -0.894 62.341 63.200 0.059 0.000 0.763 224 S HN 0.128 nan 8.310 nan 0.000 0.532 225 D N 1.553 122.004 120.400 0.085 0.000 2.355 225 D HA 0.052 4.697 4.640 0.009 0.000 0.218 225 D C 0.714 177.099 176.300 0.142 0.000 1.004 225 D CA 0.340 54.419 54.000 0.132 0.000 0.880 225 D CB -0.102 40.757 40.800 0.098 0.000 0.911 225 D HN 0.601 nan 8.370 nan 0.000 0.528 226 K N 0.772 121.216 120.400 0.073 0.000 2.527 226 K HA 0.221 4.546 4.320 0.009 0.000 0.278 226 K C 0.406 177.006 176.600 0.000 0.000 0.981 226 K CA 0.502 56.807 56.287 0.030 0.000 1.009 226 K CB 0.389 32.915 32.500 0.043 0.000 0.895 226 K HN 0.125 nan 8.250 nan 0.000 0.493 227 G N 2.052 110.780 108.800 -0.120 0.000 2.356 227 G HA2 -0.022 3.943 3.960 0.009 0.000 0.288 227 G HA3 -0.022 3.943 3.960 0.009 0.000 0.288 227 G C -1.770 172.989 174.900 -0.235 0.000 1.302 227 G CA -0.953 44.055 45.100 -0.152 0.000 0.887 227 G HN 0.621 nan 8.290 nan 0.000 0.521 228 N N -0.243 118.300 118.700 -0.261 0.000 2.443 228 N HA 0.616 5.361 4.740 0.009 0.000 0.295 228 N C -1.613 173.565 175.510 -0.552 0.000 1.076 228 N CA -0.060 52.877 53.050 -0.189 0.000 0.919 228 N CB 1.663 40.105 38.487 -0.075 0.000 1.176 228 N HN 0.413 nan 8.380 nan 0.000 0.487 229 Y N -0.005 120.174 120.300 -0.201 0.000 2.338 229 Y HA 0.308 4.862 4.550 0.007 0.000 0.333 229 Y C 0.126 175.996 175.900 -0.049 0.000 0.968 229 Y CA -0.578 57.432 58.100 -0.150 0.000 1.123 229 Y CB 1.830 40.128 38.460 -0.271 0.000 1.165 229 Y HN 0.247 nan 8.280 nan 0.000 0.452 230 T N 2.992 117.606 114.554 0.099 0.000 2.807 230 T HA 0.442 4.797 4.350 0.009 0.000 0.279 230 T C -0.586 174.026 174.700 -0.148 0.000 0.993 230 T CA -0.690 61.387 62.100 -0.039 0.000 0.970 230 T CB 0.356 69.171 68.868 -0.089 0.000 0.950 230 T HN 0.760 nan 8.240 nan 0.000 0.441 231 C N 2.021 121.063 119.300 -0.430 0.000 2.319 231 C HA 0.882 5.347 4.460 0.009 0.000 0.335 231 C C -0.153 174.665 174.990 -0.288 0.000 1.274 231 C CA -0.864 57.653 59.018 -0.836 0.000 1.806 231 C CB -0.634 26.442 27.740 -1.106 0.000 2.329 231 C HN 0.633 nan 8.230 nan 0.000 0.524 232 V N 4.887 124.665 119.914 -0.227 0.000 2.376 232 V HA 0.517 4.642 4.120 0.009 0.000 0.287 232 V C -0.086 175.986 176.094 -0.035 0.000 1.015 232 V CA -0.238 62.023 62.300 -0.065 0.000 0.834 232 V CB 1.203 33.000 31.823 -0.042 0.000 1.001 232 V HN 0.866 nan 8.190 nan 0.000 0.428 233 V N 5.219 125.120 119.914 -0.022 0.000 2.513 233 V HA 0.781 4.906 4.120 0.009 0.000 0.299 233 V C -0.196 175.844 176.094 -0.090 0.000 1.035 233 V CA -0.380 61.894 62.300 -0.044 0.000 0.889 233 V CB 1.752 33.489 31.823 -0.144 0.000 0.988 233 V HN 1.116 nan 8.190 nan 0.000 0.440 234 E N 3.800 123.975 120.200 -0.041 0.000 2.423 234 E HA 0.696 5.051 4.350 0.009 0.000 0.280 234 E C -1.445 175.134 176.600 -0.035 0.000 1.030 234 E CA -0.953 55.415 56.400 -0.053 0.000 0.812 234 E CB 2.318 31.994 29.700 -0.040 0.000 1.313 234 E HN 0.665 nan 8.360 nan 0.000 0.456 235 N N -0.602 118.061 118.700 -0.062 0.000 3.243 235 N HA 0.100 4.845 4.740 0.009 0.000 0.280 235 N C 0.171 175.578 175.510 -0.172 0.000 1.545 235 N CA -0.306 52.684 53.050 -0.102 0.000 0.854 235 N CB 0.245 38.678 38.487 -0.090 0.000 1.612 235 N HN 0.730 nan 8.380 nan 0.000 0.577 236 E N -0.944 119.056 120.200 -0.332 0.000 2.333 236 E HA -0.194 4.161 4.350 0.009 0.000 0.198 236 E C 0.158 176.561 176.600 -0.329 0.000 1.007 236 E CA 1.183 57.351 56.400 -0.386 0.000 0.845 236 E CB -0.565 28.826 29.700 -0.514 0.000 0.766 236 E HN 0.687 nan 8.360 nan 0.000 0.507 237 Y N 0.736 121.026 120.300 -0.017 0.000 2.457 237 Y HA 0.379 4.934 4.550 0.008 0.000 0.263 237 Y C 1.031 176.909 175.900 -0.037 0.000 1.164 237 Y CA -0.301 57.784 58.100 -0.024 0.000 1.274 237 Y CB 1.276 39.722 38.460 -0.023 0.000 1.097 237 Y HN 0.174 nan 8.280 nan 0.000 0.523 238 G N -0.619 108.211 108.800 0.049 0.000 2.328 238 G HA2 0.318 4.284 3.960 0.009 0.000 0.299 238 G HA3 0.318 4.284 3.960 0.009 0.000 0.299 238 G C -1.846 173.027 174.900 -0.045 0.000 1.435 238 G CA -0.756 44.345 45.100 0.002 0.000 0.865 238 G HN -0.156 nan 8.290 nan 0.000 0.601 239 S N -0.572 115.092 115.700 -0.060 0.000 2.619 239 S HA 0.774 5.249 4.470 0.009 0.000 0.280 239 S C -0.468 174.074 174.600 -0.096 0.000 1.150 239 S CA -0.529 57.625 58.200 -0.076 0.000 0.978 239 S CB 0.560 63.734 63.200 -0.044 0.000 1.041 239 S HN 1.391 nan 8.310 nan 0.000 0.485 240 I N 2.696 123.178 120.570 -0.146 0.000 2.828 240 I HA 0.722 4.897 4.170 0.009 0.000 0.302 240 I C -1.032 175.094 176.117 0.014 0.000 1.101 240 I CA -0.910 60.313 61.300 -0.129 0.000 1.031 240 I CB 2.450 40.228 38.000 -0.371 0.000 1.231 240 I HN 0.709 nan 8.210 nan 0.000 0.427 241 N N 1.787 120.593 118.700 0.176 0.000 2.525 241 N HA 0.499 5.244 4.740 0.009 0.000 0.270 241 N C -1.740 173.949 175.510 0.297 0.000 1.321 241 N CA -0.658 52.528 53.050 0.227 0.000 0.797 241 N CB 2.564 41.080 38.487 0.049 0.000 1.529 241 N HN 0.907 nan 8.380 nan 0.000 0.491 242 H N -0.937 118.109 119.070 -0.040 0.000 2.974 242 H HA 0.486 5.046 4.556 0.007 0.000 0.366 242 H C -1.622 173.492 175.328 -0.358 0.000 1.155 242 H CA -0.051 55.837 56.048 -0.268 0.000 1.186 242 H CB 2.226 31.625 29.762 -0.605 0.000 1.799 242 H HN 0.568 nan 8.280 nan 0.000 0.541 243 T N 4.363 118.328 114.554 -0.982 0.000 2.841 243 T HA 0.359 4.714 4.350 0.009 0.000 0.283 243 T C -1.171 173.077 174.700 -0.753 0.000 1.000 243 T CA -0.439 61.267 62.100 -0.656 0.000 0.977 243 T CB 0.391 69.056 68.868 -0.339 0.000 0.979 243 T HN 0.391 nan 8.240 nan 0.000 0.446 244 Y N 0.927 121.026 120.300 -0.335 0.000 2.487 244 Y HA 0.522 5.077 4.550 0.009 0.000 0.337 244 Y C 0.235 176.049 175.900 -0.143 0.000 1.076 244 Y CA -1.057 56.870 58.100 -0.288 0.000 1.115 244 Y CB 1.554 39.582 38.460 -0.721 0.000 1.235 244 Y HN 0.663 nan 8.280 nan 0.000 0.468 245 H N 2.281 121.431 119.070 0.134 0.000 2.466 245 H HA 0.526 5.083 4.556 0.002 0.000 0.338 245 H C -1.783 173.691 175.328 0.242 0.000 1.091 245 H CA -0.829 55.302 56.048 0.138 0.000 1.207 245 H CB 1.360 31.178 29.762 0.094 0.000 1.466 245 H HN 0.542 nan 8.280 nan 0.000 0.493 246 L N 4.355 125.387 121.223 -0.318 0.000 2.329 246 L HA 0.466 4.811 4.340 0.009 0.000 0.279 246 L C -1.118 175.634 176.870 -0.196 0.000 1.014 246 L CA -0.196 54.617 54.840 -0.044 0.000 0.814 246 L CB 1.581 43.722 42.059 0.137 0.000 1.257 246 L HN 0.745 nan 8.230 nan 0.000 0.424 247 D N 3.167 123.578 120.400 0.018 0.000 2.780 247 D HA 0.502 5.147 4.640 0.009 0.000 0.242 247 D C -1.573 174.759 176.300 0.054 0.000 1.135 247 D CA -0.164 53.874 54.000 0.063 0.000 0.859 247 D CB 2.759 43.648 40.800 0.148 0.000 1.530 247 D HN 0.344 nan 8.370 nan 0.000 0.493 248 V N 2.493 122.434 119.914 0.046 0.000 2.540 248 V HA 0.458 4.583 4.120 0.009 0.000 0.302 248 V C -0.068 176.050 176.094 0.039 0.000 1.035 248 V CA -0.752 61.568 62.300 0.033 0.000 0.873 248 V CB 1.976 33.814 31.823 0.024 0.000 0.992 248 V HN 0.329 nan 8.190 nan 0.000 0.428 249 V N 3.738 123.672 119.914 0.033 0.000 2.444 249 V HA 0.410 4.535 4.120 0.009 0.000 0.294 249 V C -0.108 176.006 176.094 0.033 0.000 1.022 249 V CA -0.777 61.545 62.300 0.036 0.000 0.850 249 V CB 1.747 33.590 31.823 0.035 0.000 0.992 249 V HN 0.920 nan 8.190 nan 0.000 0.426 250 E N 4.571 124.795 120.200 0.040 0.000 2.259 250 E HA 0.420 4.775 4.350 0.009 0.000 0.281 250 E C -0.534 176.098 176.600 0.052 0.000 1.037 250 E CA -0.658 55.768 56.400 0.043 0.000 0.854 250 E CB 1.028 30.757 29.700 0.047 0.000 1.051 250 E HN 0.379 nan 8.360 nan 0.000 0.409 251 R N 1.291 121.817 120.500 0.045 0.000 2.668 251 R HA 0.432 4.777 4.340 0.009 0.000 0.279 251 R C -0.471 175.868 176.300 0.064 0.000 0.976 251 R CA -0.768 55.359 56.100 0.045 0.000 0.978 251 R CB 1.749 32.065 30.300 0.026 0.000 1.133 251 R HN 0.388 nan 8.270 nan 0.000 0.484 252 S N 1.069 116.814 115.700 0.074 0.000 2.552 252 S HA 0.393 4.868 4.470 0.009 0.000 0.314 252 S C -0.259 174.388 174.600 0.077 0.000 1.099 252 S CA -0.836 57.428 58.200 0.108 0.000 1.070 252 S CB 0.594 63.905 63.200 0.185 0.000 0.998 252 S HN 0.522 nan 8.310 nan 0.000 0.474 253 R N 3.342 123.890 120.500 0.080 0.000 3.039 253 R HA 0.256 4.601 4.340 0.009 0.000 0.336 253 R C -0.001 176.329 176.300 0.050 0.000 1.258 253 R CA -0.523 55.602 56.100 0.043 0.000 1.125 253 R CB -0.038 30.270 30.300 0.014 0.000 1.427 253 R HN 0.563 nan 8.270 nan 0.000 0.588 254 H N 1.903 120.980 119.070 0.011 0.000 2.533 254 H HA 0.271 4.831 4.556 0.005 0.000 0.343 254 H C 0.027 175.349 175.328 -0.009 0.000 1.160 254 H CA -0.866 55.190 56.048 0.013 0.000 1.218 254 H CB 1.294 31.084 29.762 0.047 0.000 1.566 254 H HN 0.199 nan 8.280 nan 0.000 0.522 255 R N 2.614 123.238 120.500 0.207 0.000 2.774 255 R HA 0.269 4.614 4.340 0.009 0.000 0.269 255 R C -2.553 173.868 176.300 0.201 0.000 1.068 255 R CA -1.525 54.666 56.100 0.153 0.000 1.180 255 R CB -0.699 29.650 30.300 0.083 0.000 1.077 255 R HN 0.278 nan 8.270 nan 0.000 0.513 256 P HA -0.033 nan 4.420 nan 0.000 0.264 256 P C -0.724 176.560 177.300 -0.026 0.000 1.183 256 P CA 0.574 63.663 63.100 -0.019 0.000 0.763 256 P CB 0.365 32.032 31.700 -0.054 0.000 0.807 257 I N 3.700 124.249 120.570 -0.034 0.000 2.378 257 I HA 0.275 4.451 4.170 0.009 0.000 0.291 257 I C 0.145 176.219 176.117 -0.072 0.000 0.992 257 I CA -0.672 60.595 61.300 -0.055 0.000 1.154 257 I CB 0.916 38.900 38.000 -0.027 0.000 1.315 257 I HN 0.063 nan 8.210 nan 0.000 0.448 258 L N 5.294 126.404 121.223 -0.188 0.000 2.375 258 L HA 0.427 4.772 4.340 0.009 0.000 0.268 258 L C 0.148 177.006 176.870 -0.021 0.000 1.058 258 L CA -0.737 53.959 54.840 -0.240 0.000 0.803 258 L CB 1.295 42.904 42.059 -0.750 0.000 1.212 258 L HN 0.610 nan 8.230 nan 0.000 0.451 259 Q N 1.432 121.261 119.800 0.048 0.000 2.304 259 Q HA 0.366 4.712 4.340 0.009 0.000 0.260 259 Q C -0.308 175.816 176.000 0.206 0.000 0.965 259 Q CA -0.598 55.269 55.803 0.107 0.000 0.898 259 Q CB 1.500 30.283 28.738 0.074 0.000 1.196 259 Q HN 0.725 nan 8.270 nan 0.000 0.402 260 A N 2.965 125.873 122.820 0.148 0.000 2.540 260 A HA 0.403 4.728 4.320 0.009 0.000 0.239 260 A C 1.162 178.778 177.584 0.053 0.000 1.061 260 A CA 0.765 52.843 52.037 0.069 0.000 0.758 260 A CB -0.381 18.626 19.000 0.012 0.000 0.991 260 A HN 1.300 nan 8.150 nan 0.000 0.502 261 G N 0.641 109.449 108.800 0.013 0.000 2.217 261 G HA2 -0.187 3.778 3.960 0.009 0.000 0.246 261 G HA3 -0.187 3.778 3.960 0.009 0.000 0.246 261 G C -0.002 174.963 174.900 0.107 0.000 0.990 261 G CA 0.337 45.465 45.100 0.047 0.000 0.627 261 G HN 0.940 nan 8.290 nan 0.000 0.522 262 L N 2.430 123.753 121.223 0.166 0.000 2.341 262 L HA 0.528 4.873 4.340 0.009 0.000 0.278 262 L C -1.944 175.089 176.870 0.271 0.000 1.005 262 L CA -2.411 52.555 54.840 0.210 0.000 0.818 262 L CB 2.364 44.529 42.059 0.175 0.000 1.259 262 L HN -0.060 nan 8.230 nan 0.000 0.418 263 P HA 0.200 nan 4.420 nan 0.000 0.274 263 P C -1.013 176.462 177.300 0.291 0.000 1.237 263 P CA -0.376 62.934 63.100 0.350 0.000 0.793 263 P CB 1.367 33.364 31.700 0.496 0.000 0.977 264 A N 2.231 125.236 122.820 0.308 0.000 2.295 264 A HA 0.382 4.707 4.320 0.009 0.000 0.318 264 A C 0.367 178.148 177.584 0.329 0.000 1.134 264 A CA -0.715 51.465 52.037 0.238 0.000 0.827 264 A CB -0.009 19.081 19.000 0.150 0.000 1.136 264 A HN 0.520 nan 8.150 nan 0.000 0.493 265 N N 0.053 118.910 118.700 0.262 0.000 2.381 265 N HA 0.433 5.178 4.740 0.009 0.000 0.241 265 N C -0.142 175.499 175.510 0.219 0.000 1.279 265 N CA 0.940 54.174 53.050 0.307 0.000 0.896 265 N CB 0.969 39.595 38.487 0.231 0.000 1.118 265 N HN 0.886 nan 8.380 nan 0.000 0.438 266 A N -0.147 122.796 122.820 0.205 0.000 2.572 266 A HA 0.632 4.957 4.320 0.009 0.000 0.295 266 A C -0.771 176.832 177.584 0.031 0.000 1.072 266 A CA -0.604 51.441 52.037 0.014 0.000 0.691 266 A CB 1.633 20.482 19.000 -0.251 0.000 1.291 266 A HN 0.488 nan 8.150 nan 0.000 0.404 267 S N -0.176 115.512 115.700 -0.021 0.000 2.549 267 S HA 0.887 5.363 4.470 0.009 0.000 0.280 267 S C -0.727 173.840 174.600 -0.055 0.000 1.109 267 S CA 0.225 58.416 58.200 -0.015 0.000 0.905 267 S CB 1.925 65.128 63.200 0.005 0.000 1.081 267 S HN 1.770 nan 8.310 nan 0.000 0.477 268 T N 1.247 115.762 114.554 -0.065 0.000 2.786 268 T HA 0.602 4.957 4.350 0.009 0.000 0.316 268 T C -1.014 173.638 174.700 -0.079 0.000 1.503 268 T CA 0.109 62.166 62.100 -0.073 0.000 1.019 268 T CB 0.665 69.476 68.868 -0.094 0.000 1.415 268 T HN 1.305 nan 8.240 nan 0.000 0.496 269 V N 3.232 123.114 119.914 -0.054 0.000 2.567 269 V HA 0.732 4.857 4.120 0.009 0.000 0.289 269 V C 0.945 177.015 176.094 -0.041 0.000 1.049 269 V CA -0.563 61.716 62.300 -0.035 0.000 0.969 269 V CB 0.874 32.696 31.823 -0.001 0.000 0.995 269 V HN 0.910 nan 8.190 nan 0.000 0.471 270 V N 4.584 124.484 119.914 -0.023 0.000 2.872 270 V HA 0.343 4.468 4.120 0.009 0.000 0.302 270 V C 1.814 177.918 176.094 0.016 0.000 1.166 270 V CA 1.810 64.115 62.300 0.009 0.000 1.298 270 V CB -0.056 31.853 31.823 0.143 0.000 0.894 270 V HN 2.342 nan 8.190 nan 0.000 0.509 271 G N 2.615 111.421 108.800 0.009 0.000 2.225 271 G HA2 -0.150 3.815 3.960 0.009 0.000 0.254 271 G HA3 -0.150 3.815 3.960 0.009 0.000 0.254 271 G C 0.589 175.480 174.900 -0.014 0.000 0.988 271 G CA 0.241 45.345 45.100 0.006 0.000 0.625 271 G HN 1.484 nan 8.290 nan 0.000 0.527 272 G N -0.572 108.210 108.800 -0.029 0.000 2.588 272 G HA2 0.511 4.476 3.960 0.009 0.000 0.278 272 G HA3 0.511 4.476 3.960 0.009 0.000 0.278 272 G C -0.775 174.091 174.900 -0.056 0.000 1.307 272 G CA 0.345 45.419 45.100 -0.043 0.000 1.016 272 G HN 0.249 nan 8.290 nan 0.000 0.503 273 D N -1.966 118.394 120.400 -0.067 0.000 2.457 273 D HA 0.630 5.275 4.640 0.009 0.000 0.240 273 D C -0.734 175.495 176.300 -0.119 0.000 1.041 273 D CA -0.157 53.796 54.000 -0.078 0.000 0.861 273 D CB 2.429 43.196 40.800 -0.055 0.000 1.394 273 D HN 0.285 nan 8.370 nan 0.000 0.473 274 V N 0.528 120.342 119.914 -0.166 0.000 3.178 274 V HA 0.586 4.711 4.120 0.009 0.000 0.302 274 V C -1.758 174.111 176.094 -0.376 0.000 1.262 274 V CA -0.632 61.495 62.300 -0.289 0.000 1.030 274 V CB 2.221 33.800 31.823 -0.406 0.000 1.074 274 V HN 0.728 nan 8.190 nan 0.000 0.438 275 E N 3.144 123.046 120.200 -0.497 0.000 2.369 275 E HA 0.725 5.080 4.350 0.009 0.000 0.270 275 E C -2.031 174.104 176.600 -0.776 0.000 0.909 275 E CA -0.729 55.331 56.400 -0.566 0.000 0.775 275 E CB 2.580 32.050 29.700 -0.384 0.000 1.270 275 E HN 0.352 nan 8.360 nan 0.000 0.445 276 F N 0.679 120.366 119.950 -0.439 0.000 2.539 276 F HA 0.410 4.942 4.527 0.008 0.000 0.318 276 F C -0.752 174.947 175.800 -0.168 0.000 1.135 276 F CA -0.839 56.977 58.000 -0.307 0.000 0.915 276 F CB 2.253 40.954 39.000 -0.498 0.000 1.176 276 F HN 0.286 nan 8.300 nan 0.000 0.440 277 V N 2.299 122.378 119.914 0.275 0.000 2.667 277 V HA 0.574 4.699 4.120 0.009 0.000 0.308 277 V C -0.796 175.533 176.094 0.391 0.000 1.048 277 V CA -0.837 61.633 62.300 0.283 0.000 0.928 277 V CB 2.049 33.948 31.823 0.126 0.000 1.004 277 V HN 0.908 nan 8.190 nan 0.000 0.444 278 C N 5.263 124.754 119.300 0.319 0.000 2.446 278 C HA 0.631 5.097 4.460 0.009 0.000 0.329 278 C C -0.837 174.186 174.990 0.055 0.000 1.166 278 C CA -0.885 58.211 59.018 0.129 0.000 1.341 278 C CB 0.927 28.601 27.740 -0.110 0.000 1.970 278 C HN 0.848 nan 8.230 nan 0.000 0.452 279 K N 5.043 125.465 120.400 0.037 0.000 2.265 279 K HA 0.669 4.994 4.320 0.009 0.000 0.267 279 K C -0.782 175.814 176.600 -0.007 0.000 0.994 279 K CA -0.360 55.943 56.287 0.027 0.000 0.860 279 K CB 1.836 34.365 32.500 0.048 0.000 1.099 279 K HN 0.546 nan 8.250 nan 0.000 0.448 280 V N 3.326 123.233 119.914 -0.011 0.000 2.628 280 V HA 0.359 4.484 4.120 0.009 0.000 0.306 280 V C -1.129 174.991 176.094 0.043 0.000 1.045 280 V CA -1.026 61.259 62.300 -0.025 0.000 0.905 280 V CB 1.717 33.491 31.823 -0.082 0.000 0.997 280 V HN 0.661 nan 8.190 nan 0.000 0.436 281 Y N 2.935 123.195 120.300 -0.066 0.000 2.376 281 Y HA 0.756 5.313 4.550 0.011 0.000 0.340 281 Y C -0.200 175.672 175.900 -0.047 0.000 0.965 281 Y CA -0.320 57.750 58.100 -0.050 0.000 1.078 281 Y CB 1.885 40.311 38.460 -0.056 0.000 1.193 281 Y HN 0.661 nan 8.280 nan 0.000 0.452 282 S N 4.718 119.844 115.700 -0.956 0.000 2.570 282 S HA 0.171 4.646 4.470 0.009 0.000 0.286 282 S C -0.604 173.647 174.600 -0.582 0.000 1.143 282 S CA -0.617 57.178 58.200 -0.675 0.000 0.921 282 S CB 1.034 64.065 63.200 -0.281 0.000 1.108 282 S HN 0.899 nan 8.310 nan 0.000 0.456 283 D N 3.346 123.494 120.400 -0.420 0.000 2.154 283 D HA 0.240 4.885 4.640 0.009 0.000 0.211 283 D C 1.014 177.236 176.300 -0.129 0.000 0.977 283 D CA 1.220 55.089 54.000 -0.217 0.000 0.869 283 D CB -0.290 40.449 40.800 -0.101 0.000 1.022 283 D HN 0.844 nan 8.370 nan 0.000 0.461 284 A N 1.065 123.829 122.820 -0.093 0.000 2.546 284 A HA 0.052 4.377 4.320 0.009 0.000 0.243 284 A C 0.234 177.777 177.584 -0.067 0.000 1.063 284 A CA 0.015 52.017 52.037 -0.058 0.000 0.757 284 A CB -0.057 18.919 19.000 -0.039 0.000 0.991 284 A HN 0.287 nan 8.150 nan 0.000 0.503 285 Q N 2.342 122.115 119.800 -0.045 0.000 2.339 285 Q HA 0.142 4.487 4.340 0.009 0.000 0.308 285 Q C -2.015 173.970 176.000 -0.025 0.000 1.097 285 Q CA -0.279 55.502 55.803 -0.036 0.000 1.007 285 Q CB 0.269 28.998 28.738 -0.014 0.000 1.051 285 Q HN 0.583 nan 8.270 nan 0.000 0.381 286 P HA 0.139 nan 4.420 nan 0.000 0.284 286 P C -1.317 175.991 177.300 0.014 0.000 1.258 286 P CA -0.346 62.738 63.100 -0.026 0.000 0.824 286 P CB 1.060 32.715 31.700 -0.074 0.000 1.038 287 H N 3.012 122.048 119.070 -0.055 0.000 2.587 287 H HA 0.443 5.002 4.556 0.006 0.000 0.325 287 H C -0.861 174.425 175.328 -0.070 0.000 1.012 287 H CA -0.658 55.361 56.048 -0.050 0.000 1.213 287 H CB 0.587 30.326 29.762 -0.038 0.000 1.431 287 H HN 0.291 nan 8.280 nan 0.000 0.492 288 I N 5.141 125.394 120.570 -0.528 0.000 2.460 288 I HA 0.243 4.418 4.170 0.009 0.000 0.298 288 I C -0.349 175.492 176.117 -0.459 0.000 0.989 288 I CA -0.547 60.505 61.300 -0.413 0.000 1.173 288 I CB 1.832 39.648 38.000 -0.306 0.000 1.338 288 I HN 0.587 nan 8.210 nan 0.000 0.456 289 Q N 3.972 123.564 119.800 -0.347 0.000 2.435 289 Q HA 0.473 4.818 4.340 0.009 0.000 0.282 289 Q C -2.205 173.645 176.000 -0.249 0.000 1.020 289 Q CA -1.036 54.648 55.803 -0.198 0.000 0.820 289 Q CB 1.792 30.496 28.738 -0.057 0.000 1.436 289 Q HN 0.531 nan 8.270 nan 0.000 0.395 290 W N 1.726 123.004 121.300 -0.037 0.000 2.478 290 W HA 0.699 5.366 4.660 0.010 0.000 0.318 290 W C -0.549 175.930 176.519 -0.066 0.000 1.062 290 W CA -0.458 56.872 57.345 -0.026 0.000 1.210 290 W CB 1.460 30.933 29.460 0.022 0.000 1.325 290 W HN 0.450 nan 8.180 nan 0.000 0.496 291 I N 2.965 123.613 120.570 0.130 0.000 2.647 291 I HA 0.339 4.514 4.170 0.009 0.000 0.295 291 I C -0.535 175.440 176.117 -0.238 0.000 1.078 291 I CA -1.414 59.831 61.300 -0.093 0.000 1.048 291 I CB 2.301 40.163 38.000 -0.231 0.000 1.239 291 I HN 0.171 nan 8.210 nan 0.000 0.421 292 K N 4.551 124.738 120.400 -0.356 0.000 2.292 292 K HA 0.401 4.727 4.320 0.009 0.000 0.257 292 K C -0.915 175.406 176.600 -0.466 0.000 0.940 292 K CA -0.434 55.526 56.287 -0.545 0.000 0.811 292 K CB 0.920 33.084 32.500 -0.560 0.000 1.120 292 K HN 0.460 nan 8.250 nan 0.000 0.428 293 H N 3.109 121.953 119.070 -0.376 0.000 2.723 293 H HA 0.275 4.836 4.556 0.008 0.000 0.294 293 H C -0.296 174.897 175.328 -0.225 0.000 1.079 293 H CA -0.389 55.503 56.048 -0.259 0.000 1.411 293 H CB 0.848 30.457 29.762 -0.255 0.000 1.439 293 H HN 0.251 nan 8.280 nan 0.000 0.474 308 Y N 2.867 123.157 120.300 -0.018 0.000 2.834 308 Y HA 0.369 4.924 4.550 0.009 0.000 0.355 308 Y C 0.214 176.064 175.900 -0.084 0.000 1.287 308 Y CA 0.077 58.152 58.100 -0.041 0.000 1.647 308 Y CB -0.356 38.088 38.460 -0.026 0.000 1.221 308 Y HN 0.385 nan 8.280 nan 0.000 0.519 309 L N 3.495 124.643 121.223 -0.125 0.000 2.313 309 L HA 0.740 5.085 4.340 0.009 0.000 0.268 309 L C -0.010 176.765 176.870 -0.158 0.000 1.010 309 L CA -1.391 53.324 54.840 -0.208 0.000 0.814 309 L CB 2.492 44.396 42.059 -0.259 0.000 1.304 309 L HN 0.716 nan 8.230 nan 0.000 0.441 310 K N 0.713 121.003 120.400 -0.182 0.000 2.565 310 K HA 0.460 4.785 4.320 0.009 0.000 0.249 310 K C -1.621 174.917 176.600 -0.103 0.000 0.958 310 K CA -0.578 55.637 56.287 -0.120 0.000 0.806 310 K CB 2.081 34.517 32.500 -0.106 0.000 1.194 310 K HN 0.341 nan 8.250 nan 0.000 0.434 311 V N 7.005 126.885 119.914 -0.057 0.000 2.439 311 V HA 0.056 4.181 4.120 0.009 0.000 0.271 311 V C 1.170 177.276 176.094 0.021 0.000 1.040 311 V CA -0.027 62.265 62.300 -0.013 0.000 1.002 311 V CB 0.553 32.378 31.823 0.004 0.000 1.000 311 V HN 0.793 nan 8.190 nan 0.000 0.477 312 L N 3.251 124.511 121.223 0.061 0.000 2.354 312 L HA 0.360 4.705 4.340 0.009 0.000 0.212 312 L C 0.902 177.837 176.870 0.108 0.000 1.091 312 L CA 0.578 55.467 54.840 0.082 0.000 0.828 312 L CB -0.103 42.021 42.059 0.108 0.000 0.973 312 L HN 0.538 nan 8.230 nan 0.000 0.461 313 K N 0.230 120.725 120.400 0.158 0.000 2.572 313 K HA 0.675 5.000 4.320 0.009 0.000 0.263 313 K C -2.027 174.667 176.600 0.156 0.000 0.932 313 K CA -0.373 56.015 56.287 0.168 0.000 0.838 313 K CB 2.541 35.177 32.500 0.227 0.000 1.366 313 K HN -0.052 nan 8.250 nan 0.000 0.425 314 A N 2.069 124.953 122.820 0.106 0.000 2.427 314 A HA 0.771 5.096 4.320 0.009 0.000 0.298 314 A C -0.953 176.650 177.584 0.032 0.000 1.036 314 A CA -0.454 51.618 52.037 0.059 0.000 0.701 314 A CB 1.490 20.570 19.000 0.133 0.000 1.250 314 A HN 0.795 nan 8.150 nan 0.000 0.412 315 A N 1.006 123.750 122.820 -0.126 0.000 2.466 315 A HA 0.730 5.055 4.320 0.009 0.000 0.238 315 A C 0.875 178.511 177.584 0.087 0.000 1.074 315 A CA 0.842 52.833 52.037 -0.078 0.000 0.774 315 A CB 0.148 19.016 19.000 -0.220 0.000 1.015 315 A HN 2.700 nan 8.150 nan 0.000 0.498 316 G N -1.308 107.538 108.800 0.077 0.000 2.315 316 G HA2 0.382 4.347 3.960 0.009 0.000 0.294 316 G HA3 0.382 4.347 3.960 0.009 0.000 0.294 316 G C 0.257 175.192 174.900 0.058 0.000 1.300 316 G CA -0.039 45.118 45.100 0.095 0.000 0.843 316 G HN 1.008 nan 8.290 nan 0.000 0.527 317 V N 0.298 120.241 119.914 0.048 0.000 2.453 317 V HA -0.203 3.922 4.120 0.009 0.000 0.252 317 V C 2.355 178.469 176.094 0.033 0.000 1.068 317 V CA 2.676 64.997 62.300 0.035 0.000 1.070 317 V CB -0.721 31.118 31.823 0.027 0.000 0.664 317 V HN 0.658 nan 8.190 nan 0.000 0.461 318 N N -1.278 117.444 118.700 0.037 0.000 2.405 318 N HA -0.009 4.736 4.740 0.009 0.000 0.175 318 N C 0.335 175.869 175.510 0.040 0.000 1.051 318 N CA 0.616 53.687 53.050 0.035 0.000 0.899 318 N CB 0.365 38.871 38.487 0.033 0.000 1.000 318 N HN 0.343 nan 8.380 nan 0.000 0.451 319 T N 1.017 115.599 114.554 0.047 0.000 3.390 319 T HA 0.183 4.539 4.350 0.009 0.000 0.351 319 T C -0.212 174.515 174.700 0.045 0.000 1.759 319 T CA -0.409 61.722 62.100 0.052 0.000 1.561 319 T CB 0.724 69.630 68.868 0.062 0.000 1.011 319 T HN -0.054 nan 8.240 nan 0.000 0.689 320 T N 2.516 117.095 114.554 0.041 0.000 2.906 320 T HA -0.056 4.300 4.350 0.009 0.000 0.329 320 T C 1.247 175.968 174.700 0.033 0.000 1.091 320 T CA -0.023 62.098 62.100 0.034 0.000 1.127 320 T CB 0.426 69.314 68.868 0.033 0.000 1.035 320 T HN 0.397 nan 8.240 nan 0.000 0.547 321 D N 2.098 122.510 120.400 0.021 0.000 2.218 321 D HA -0.079 4.566 4.640 0.009 0.000 0.204 321 D C 2.388 178.709 176.300 0.035 0.000 0.976 321 D CA 1.379 55.387 54.000 0.014 0.000 0.853 321 D CB -0.309 40.491 40.800 -0.001 0.000 0.939 321 D HN 0.696 nan 8.370 nan 0.000 0.481 322 K N 1.631 122.054 120.400 0.038 0.000 2.107 322 K HA -0.199 4.126 4.320 0.009 0.000 0.211 322 K C 1.692 178.332 176.600 0.066 0.000 1.049 322 K CA 1.936 58.251 56.287 0.046 0.000 0.927 322 K CB -0.688 31.837 32.500 0.042 0.000 0.714 322 K HN 0.408 nan 8.250 nan 0.000 0.452 323 E N -0.735 119.512 120.200 0.079 0.000 2.734 323 E HA 0.116 4.471 4.350 0.009 0.000 0.211 323 E C 1.085 177.766 176.600 0.135 0.000 0.991 323 E CA -0.070 56.398 56.400 0.112 0.000 1.065 323 E CB 0.007 29.780 29.700 0.122 0.000 1.047 323 E HN 0.371 nan 8.360 nan 0.000 0.470 324 I N 1.290 121.933 120.570 0.121 0.000 2.876 324 I HA 0.002 4.177 4.170 0.009 0.000 0.264 324 I C 1.680 177.966 176.117 0.281 0.000 1.204 324 I CA 0.943 62.345 61.300 0.170 0.000 1.485 324 I CB 0.144 38.187 38.000 0.071 0.000 1.103 324 I HN 0.011 nan 8.210 nan 0.000 0.446 325 E N -0.128 120.187 120.200 0.191 0.000 2.409 325 E HA -0.014 4.341 4.350 0.009 0.000 0.198 325 E C -0.044 176.743 176.600 0.312 0.000 1.024 325 E CA 0.340 56.873 56.400 0.222 0.000 0.861 325 E CB 0.166 29.934 29.700 0.113 0.000 0.788 325 E HN 0.243 nan 8.360 nan 0.000 0.521 326 V N 1.878 121.889 119.914 0.162 0.000 2.487 326 V HA 0.259 4.384 4.120 0.009 0.000 0.298 326 V C -0.680 175.136 176.094 -0.463 0.000 1.028 326 V CA -0.902 61.303 62.300 -0.159 0.000 0.860 326 V CB 1.895 33.507 31.823 -0.353 0.000 0.991 326 V HN 0.009 nan 8.190 nan 0.000 0.427 327 L N 5.992 126.747 121.223 -0.779 0.000 2.305 327 L HA 0.638 4.983 4.340 0.009 0.000 0.284 327 L C -1.212 175.230 176.870 -0.714 0.000 1.013 327 L CA -0.056 54.249 54.840 -0.892 0.000 0.819 327 L CB 0.962 42.060 42.059 -1.601 0.000 1.227 327 L HN 0.559 nan 8.230 nan 0.000 0.417 328 Y N 5.618 125.767 120.300 -0.251 0.000 2.341 328 Y HA 0.626 5.181 4.550 0.008 0.000 0.337 328 Y C -0.392 175.401 175.900 -0.177 0.000 1.014 328 Y CA -0.733 57.243 58.100 -0.206 0.000 1.111 328 Y CB 1.300 39.677 38.460 -0.138 0.000 1.194 328 Y HN 0.369 nan 8.280 nan 0.000 0.462 329 I N 3.320 123.854 120.570 -0.060 0.000 2.420 329 I HA 0.584 4.759 4.170 0.009 0.000 0.282 329 I C 0.238 176.323 176.117 -0.053 0.000 1.019 329 I CA -0.469 60.794 61.300 -0.063 0.000 1.130 329 I CB 1.057 38.979 38.000 -0.131 0.000 1.262 329 I HN 0.712 nan 8.210 nan 0.000 0.454 330 R N 3.457 123.944 120.500 -0.021 0.000 2.598 330 R HA 0.755 5.100 4.340 0.009 0.000 0.279 330 R C 0.756 177.044 176.300 -0.020 0.000 0.984 330 R CA -0.099 55.984 56.100 -0.028 0.000 0.999 330 R CB -0.314 29.969 30.300 -0.029 0.000 1.114 330 R HN 1.261 nan 8.270 nan 0.000 0.493 331 N N -0.123 118.563 118.700 -0.023 0.000 2.714 331 N HA -0.099 4.646 4.740 0.009 0.000 0.253 331 N C 0.339 175.847 175.510 -0.003 0.000 1.024 331 N CA 0.841 53.885 53.050 -0.010 0.000 0.726 331 N CB -2.244 36.242 38.487 -0.002 0.000 0.908 331 N HN 1.311 nan 8.380 nan 0.000 0.542 332 V N 0.503 120.405 119.914 -0.021 0.000 2.720 332 V HA 0.360 4.486 4.120 0.009 0.000 0.307 332 V C 1.554 177.649 176.094 0.001 0.000 1.071 332 V CA 0.728 63.016 62.300 -0.020 0.000 1.199 332 V CB 0.462 32.248 31.823 -0.062 0.000 0.900 332 V HN 1.061 nan 8.190 nan 0.000 0.494 333 T N 1.140 115.713 114.554 0.031 0.000 2.938 333 T HA 0.508 4.863 4.350 0.009 0.000 0.285 333 T C 0.523 175.275 174.700 0.087 0.000 1.028 333 T CA -0.507 61.646 62.100 0.088 0.000 1.005 333 T CB 0.983 69.914 68.868 0.105 0.000 1.157 333 T HN 0.194 nan 8.240 nan 0.000 0.550 334 F N 0.871 120.851 119.950 0.051 0.000 2.451 334 F HA 0.150 4.682 4.527 0.009 0.000 0.299 334 F C 2.920 178.762 175.800 0.071 0.000 1.101 334 F CA 1.561 59.599 58.000 0.063 0.000 1.436 334 F CB -0.667 38.366 39.000 0.055 0.000 1.074 334 F HN 0.905 nan 8.300 nan 0.000 0.553 335 E N -0.371 119.952 120.200 0.205 0.000 2.274 335 E HA -0.154 4.201 4.350 0.009 0.000 0.194 335 E C 1.605 178.270 176.600 0.108 0.000 0.996 335 E CA 1.497 57.980 56.400 0.138 0.000 0.840 335 E CB -0.681 29.081 29.700 0.102 0.000 0.772 335 E HN 0.332 nan 8.360 nan 0.000 0.491 336 D N 0.002 120.467 120.400 0.108 0.000 2.317 336 D HA 0.158 4.803 4.640 0.009 0.000 0.211 336 D C 1.030 177.449 176.300 0.198 0.000 0.966 336 D CA 0.806 54.898 54.000 0.152 0.000 0.876 336 D CB -0.146 40.729 40.800 0.124 0.000 0.927 336 D HN 0.528 nan 8.370 nan 0.000 0.519 337 A N 0.291 123.183 122.820 0.119 0.000 2.483 337 A HA 0.496 4.821 4.320 0.009 0.000 0.238 337 A C 1.038 178.677 177.584 0.092 0.000 1.070 337 A CA 0.857 52.974 52.037 0.133 0.000 0.770 337 A CB 0.283 19.352 19.000 0.114 0.000 1.008 337 A HN 0.308 nan 8.150 nan 0.000 0.497 338 G N 0.161 108.940 108.800 -0.035 0.000 2.325 338 G HA2 0.269 4.234 3.960 0.009 0.000 0.285 338 G HA3 0.269 4.234 3.960 0.009 0.000 0.285 338 G C -0.820 173.432 174.900 -1.079 0.000 1.303 338 G CA -0.216 44.565 45.100 -0.532 0.000 0.970 338 G HN 0.997 nan 8.290 nan 0.000 0.490 339 E N -0.305 119.154 120.200 -1.234 0.000 2.200 339 E HA 0.583 4.939 4.350 0.009 0.000 0.283 339 E C -1.165 175.207 176.600 -0.381 0.000 1.015 339 E CA -0.531 55.337 56.400 -0.888 0.000 0.819 339 E CB 0.564 29.704 29.700 -0.934 0.000 1.081 339 E HN 0.381 nan 8.360 nan 0.000 0.397 340 Y N 2.058 122.169 120.300 -0.315 0.000 2.377 340 Y HA 0.351 4.906 4.550 0.008 0.000 0.339 340 Y C 0.022 175.880 175.900 -0.070 0.000 1.011 340 Y CA -0.591 57.359 58.100 -0.250 0.000 1.093 340 Y CB 2.410 40.462 38.460 -0.680 0.000 1.201 340 Y HN 0.346 nan 8.280 nan 0.000 0.455 341 T N 2.291 116.935 114.554 0.149 0.000 2.848 341 T HA 0.269 4.624 4.350 0.009 0.000 0.285 341 T C -1.287 173.417 174.700 0.007 0.000 0.995 341 T CA -0.572 61.603 62.100 0.125 0.000 0.970 341 T CB 1.006 69.915 68.868 0.069 0.000 0.976 341 T HN 0.760 nan 8.240 nan 0.000 0.441 342 C N 5.615 124.797 119.300 -0.198 0.000 2.255 342 C HA 0.778 5.244 4.460 0.009 0.000 0.326 342 C C -0.153 174.661 174.990 -0.294 0.000 1.258 342 C CA -0.748 57.861 59.018 -0.682 0.000 1.676 342 C CB -1.667 25.499 27.740 -0.955 0.000 2.314 342 C HN 0.917 nan 8.230 nan 0.000 0.509 343 L N 6.713 127.772 121.223 -0.273 0.000 2.305 343 L HA 0.758 5.103 4.340 0.009 0.000 0.284 343 L C 0.015 176.806 176.870 -0.132 0.000 1.013 343 L CA 0.052 54.835 54.840 -0.096 0.000 0.819 343 L CB 1.288 43.304 42.059 -0.072 0.000 1.227 343 L HN 0.860 nan 8.230 nan 0.000 0.417 344 A N 3.690 126.460 122.820 -0.083 0.000 2.318 344 A HA 0.865 5.190 4.320 0.009 0.000 0.317 344 A C -0.311 177.263 177.584 -0.017 0.000 1.159 344 A CA -0.132 51.852 52.037 -0.088 0.000 0.799 344 A CB 1.381 20.302 19.000 -0.132 0.000 1.194 344 A HN 0.781 nan 8.150 nan 0.000 0.479 345 G N 1.545 110.354 108.800 0.015 0.000 2.571 345 G HA2 0.606 4.571 3.960 0.009 0.000 0.304 345 G HA3 0.606 4.571 3.960 0.009 0.000 0.304 345 G C -1.008 173.910 174.900 0.029 0.000 1.314 345 G CA -0.674 44.446 45.100 0.032 0.000 0.975 345 G HN 1.068 nan 8.290 nan 0.000 0.485 346 N N -1.899 116.808 118.700 0.012 0.000 3.102 346 N HA 0.374 5.119 4.740 0.009 0.000 0.299 346 N C 1.216 176.723 175.510 -0.005 0.000 1.482 346 N CA -0.089 52.961 53.050 0.001 0.000 0.785 346 N CB 0.884 39.361 38.487 -0.016 0.000 1.680 346 N HN 0.432 nan 8.380 nan 0.000 0.594 347 S N -0.761 114.932 115.700 -0.012 0.000 2.440 347 S HA -0.134 4.341 4.470 0.009 0.000 0.238 347 S C 1.391 175.981 174.600 -0.016 0.000 1.010 347 S CA 0.982 59.173 58.200 -0.015 0.000 0.972 347 S CB -0.731 62.458 63.200 -0.017 0.000 0.774 347 S HN 0.502 nan 8.310 nan 0.000 0.501 348 I N 1.409 121.969 120.570 -0.016 0.000 2.400 348 I HA 0.364 4.539 4.170 0.009 0.000 0.248 348 I C 1.532 177.637 176.117 -0.021 0.000 1.109 348 I CA 1.025 62.311 61.300 -0.024 0.000 1.425 348 I CB -0.488 37.493 38.000 -0.031 0.000 1.094 348 I HN 0.565 nan 8.210 nan 0.000 0.425 349 G N -0.451 108.346 108.800 -0.006 0.000 2.490 349 G HA2 0.605 4.570 3.960 0.009 0.000 0.308 349 G HA3 0.605 4.570 3.960 0.009 0.000 0.308 349 G C -1.684 173.230 174.900 0.024 0.000 1.286 349 G CA -0.605 44.498 45.100 0.005 0.000 0.825 349 G HN -0.094 nan 8.290 nan 0.000 0.479 350 I N 0.590 121.185 120.570 0.042 0.000 2.545 350 I HA 0.593 4.768 4.170 0.009 0.000 0.292 350 I C -0.326 175.839 176.117 0.080 0.000 1.040 350 I CA -0.607 60.734 61.300 0.069 0.000 1.068 350 I CB 2.372 40.429 38.000 0.096 0.000 1.251 350 I HN 0.356 nan 8.210 nan 0.000 0.424 351 S N 5.184 120.919 115.700 0.059 0.000 2.570 351 S HA 0.841 5.317 4.470 0.009 0.000 0.286 351 S C -1.081 173.538 174.600 0.032 0.000 1.099 351 S CA -0.569 57.612 58.200 -0.032 0.000 0.913 351 S CB 2.051 65.190 63.200 -0.101 0.000 1.085 351 S HN 0.486 nan 8.310 nan 0.000 0.480 352 F N -0.647 119.270 119.950 -0.054 0.000 2.665 352 F HA 0.635 5.166 4.527 0.007 0.000 0.308 352 F C -1.125 174.745 175.800 0.117 0.000 1.112 352 F CA -0.840 57.128 58.000 -0.053 0.000 0.972 352 F CB 0.908 39.897 39.000 -0.017 0.000 1.295 352 F HN 0.612 nan 8.300 nan 0.000 0.440 353 H N 0.597 119.750 119.070 0.138 0.000 2.637 353 H HA 0.749 5.311 4.556 0.011 0.000 0.363 353 H C -1.095 174.338 175.328 0.174 0.000 1.131 353 H CA -1.296 54.812 56.048 0.099 0.000 1.183 353 H CB 2.413 32.191 29.762 0.027 0.000 1.637 353 H HN 0.781 nan 8.280 nan 0.000 0.531 354 S N 1.003 116.878 115.700 0.292 0.000 2.566 354 S HA 0.786 5.261 4.470 0.009 0.000 0.298 354 S C -0.791 173.912 174.600 0.171 0.000 1.083 354 S CA -0.757 57.575 58.200 0.219 0.000 0.978 354 S CB 2.055 65.385 63.200 0.216 0.000 1.073 354 S HN 0.744 nan 8.310 nan 0.000 0.491 355 A N 1.465 124.353 122.820 0.114 0.000 2.515 355 A HA 0.790 5.115 4.320 0.009 0.000 0.296 355 A C -1.999 175.688 177.584 0.171 0.000 1.094 355 A CA -0.645 51.481 52.037 0.149 0.000 0.718 355 A CB 1.247 20.314 19.000 0.111 0.000 1.307 355 A HN 0.769 nan 8.150 nan 0.000 0.408 356 W N 1.709 123.099 121.300 0.149 0.000 2.632 356 W HA 0.583 5.248 4.660 0.009 0.000 0.328 356 W C -1.859 174.821 176.519 0.268 0.000 1.044 356 W CA -0.741 56.715 57.345 0.185 0.000 1.225 356 W CB 1.860 31.390 29.460 0.116 0.000 1.396 356 W HN 0.626 nan 8.180 nan 0.000 0.499 357 L N 5.832 127.285 121.223 0.385 0.000 2.287 357 L HA 0.457 4.802 4.340 0.009 0.000 0.287 357 L C 0.133 177.215 176.870 0.354 0.000 1.022 357 L CA 0.033 55.086 54.840 0.356 0.000 0.814 357 L CB 1.366 43.582 42.059 0.263 0.000 1.217 357 L HN 0.347 nan 8.230 nan 0.000 0.420 358 T N 2.521 117.221 114.554 0.242 0.000 2.794 358 T HA 0.727 5.083 4.350 0.009 0.000 0.280 358 T C -0.454 174.235 174.700 -0.018 0.000 0.987 358 T CA -0.714 61.479 62.100 0.155 0.000 0.993 358 T CB 1.273 70.215 68.868 0.125 0.000 0.939 358 T HN 0.356 nan 8.240 nan 0.000 0.449 359 V N 4.939 124.758 119.914 -0.160 0.000 2.409 359 V HA 0.477 4.602 4.120 0.009 0.000 0.291 359 V C -0.073 175.727 176.094 -0.490 0.000 1.020 359 V CA -0.902 61.146 62.300 -0.421 0.000 0.848 359 V CB 1.085 32.450 31.823 -0.764 0.000 0.990 359 V HN 0.852 nan 8.190 nan 0.000 0.430 360 L N 5.883 126.968 121.223 -0.230 0.000 2.331 360 L HA 0.595 4.940 4.340 0.009 0.000 0.275 360 L C -2.303 174.645 176.870 0.130 0.000 1.022 360 L CA -1.945 52.895 54.840 0.001 0.000 0.812 360 L CB 1.703 43.777 42.059 0.024 0.000 1.257 360 L HN 0.377 nan 8.230 nan 0.000 0.435 361 P HA 0.000 nan 4.420 nan 0.000 0.216 361 P CA 0.000 63.268 63.100 0.280 0.000 0.800 361 P CB 0.000 31.817 31.700 0.194 0.000 0.726