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_F 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 0.000 175.523 175.510 0.022 0.000 1.280 150 N CA 0.000 53.051 53.050 0.001 0.000 0.885 150 N CB 0.000 38.489 38.487 0.003 0.000 1.341 151 K N 1.398 121.808 120.400 0.017 0.000 2.249 151 K HA 0.629 4.947 4.320 -0.002 0.000 0.280 151 K C 0.456 177.053 176.600 -0.006 0.000 1.033 151 K CA -0.138 56.203 56.287 0.089 0.000 0.946 151 K CB 1.282 33.873 32.500 0.153 0.000 1.005 151 K HN 0.904 nan 8.250 nan 0.000 0.469 152 R N -0.528 120.061 120.500 0.150 0.000 2.692 152 R HA 0.617 4.955 4.340 -0.002 0.000 0.269 152 R C -0.983 175.469 176.300 0.254 0.000 1.030 152 R CA -0.961 55.190 56.100 0.085 0.000 0.882 152 R CB 0.768 31.061 30.300 -0.012 0.000 1.250 152 R HN 0.454 nan 8.270 nan 0.000 0.465 153 A N 1.683 124.605 122.820 0.169 0.000 2.366 153 A HA 0.462 4.780 4.320 -0.002 0.000 0.250 153 A C -2.137 175.505 177.584 0.096 0.000 1.099 153 A CA -1.171 50.953 52.037 0.145 0.000 0.794 153 A CB -0.462 18.579 19.000 0.067 0.000 1.056 153 A HN 0.571 nan 8.150 nan 0.000 0.499 154 P HA 0.366 nan 4.420 nan 0.000 0.269 154 P C -1.195 175.995 177.300 -0.184 0.000 1.209 154 P CA 0.686 63.696 63.100 -0.151 0.000 0.776 154 P CB 0.198 31.726 31.700 -0.287 0.000 0.876 155 Y N -1.512 118.518 120.300 -0.450 0.000 2.552 155 Y HA 0.557 5.106 4.550 -0.002 0.000 0.337 155 Y C -1.537 174.115 175.900 -0.414 0.000 1.094 155 Y CA -1.872 55.938 58.100 -0.482 0.000 1.028 155 Y CB 0.460 38.776 38.460 -0.240 0.000 1.321 155 Y HN 0.342 nan 8.280 nan 0.000 0.456 156 W N 2.667 123.896 121.300 -0.118 0.000 2.368 156 W HA 0.359 5.018 4.660 -0.003 0.000 0.316 156 W C 0.895 177.321 176.519 -0.155 0.000 1.375 156 W CA 0.086 57.305 57.345 -0.209 0.000 1.261 156 W CB 1.504 30.888 29.460 -0.125 0.000 1.298 156 W HN 0.833 nan 8.180 nan 0.000 0.539 157 T N -1.424 113.122 114.554 -0.013 0.000 3.081 157 T HA -0.019 4.329 4.350 -0.002 0.000 0.255 157 T C 0.425 175.170 174.700 0.075 0.000 1.113 157 T CA 0.196 62.298 62.100 0.004 0.000 1.082 157 T CB -0.035 68.766 68.868 -0.112 0.000 0.939 157 T HN 0.538 nan 8.240 nan 0.000 0.506 158 N N 0.989 119.731 118.700 0.070 0.000 2.751 158 N HA 0.084 4.823 4.740 -0.002 0.000 0.238 158 N C 0.682 176.199 175.510 0.011 0.000 1.351 158 N CA 0.159 53.241 53.050 0.053 0.000 0.751 158 N CB 1.096 39.615 38.487 0.054 0.000 1.342 158 N HN 0.228 nan 8.380 nan 0.000 0.540 159 T N -1.756 112.809 114.554 0.018 0.000 3.051 159 T HA -0.058 4.291 4.350 -0.002 0.000 0.269 159 T C 1.789 176.464 174.700 -0.042 0.000 1.127 159 T CA 1.592 63.660 62.100 -0.053 0.000 1.107 159 T CB -0.093 68.775 68.868 -0.000 0.000 0.898 159 T HN 0.499 nan 8.240 nan 0.000 0.517 160 E N 1.992 122.193 120.200 0.001 0.000 2.047 160 E HA -0.019 4.329 4.350 -0.002 0.000 0.191 160 E C 2.293 178.906 176.600 0.021 0.000 0.987 160 E CA 1.809 58.218 56.400 0.014 0.000 0.799 160 E CB -1.404 28.311 29.700 0.025 0.000 0.752 160 E HN 0.865 nan 8.360 nan 0.000 0.449 161 K N -0.224 120.191 120.400 0.025 0.000 2.574 161 K HA 0.266 4.584 4.320 -0.002 0.000 0.193 161 K C 1.927 178.583 176.600 0.094 0.000 1.035 161 K CA 1.358 57.679 56.287 0.057 0.000 0.982 161 K CB -0.502 32.037 32.500 0.065 0.000 0.795 161 K HN 0.553 nan 8.250 nan 0.000 0.491 162 M N -0.737 118.870 119.600 0.012 0.000 2.308 162 M HA 0.106 4.584 4.480 -0.002 0.000 0.269 162 M C 2.413 178.742 176.300 0.048 0.000 1.040 162 M CA 0.789 56.071 55.300 -0.029 0.000 1.024 162 M CB 0.947 33.215 32.600 -0.553 0.000 1.465 162 M HN 0.485 nan 8.290 nan 0.000 0.517 163 E N 1.881 122.116 120.200 0.058 0.000 2.153 163 E HA -0.138 4.210 4.350 -0.002 0.000 0.194 163 E C 1.258 177.957 176.600 0.166 0.000 0.988 163 E CA 1.058 57.510 56.400 0.086 0.000 0.811 163 E CB -0.355 29.376 29.700 0.051 0.000 0.746 163 E HN 0.492 nan 8.360 nan 0.000 0.466 164 K N 0.564 121.088 120.400 0.207 0.000 2.228 164 K HA 0.152 4.471 4.320 -0.002 0.000 0.284 164 K C 0.890 177.761 176.600 0.450 0.000 1.088 164 K CA -0.226 56.175 56.287 0.189 0.000 0.941 164 K CB 0.132 32.636 32.500 0.006 0.000 1.158 164 K HN 0.224 nan 8.250 nan 0.000 0.438 165 R N 2.189 122.920 120.500 0.386 0.000 2.080 165 R HA 0.005 4.343 4.340 -0.002 0.000 0.222 165 R C 0.459 177.097 176.300 0.563 0.000 1.107 165 R CA 0.381 56.776 56.100 0.490 0.000 0.980 165 R CB -0.001 30.464 30.300 0.275 0.000 0.879 165 R HN 0.369 nan 8.270 nan 0.000 0.439 166 L N 1.805 123.254 121.223 0.378 0.000 2.257 166 L HA 0.251 4.589 4.340 -0.002 0.000 0.290 166 L C -1.336 175.712 176.870 0.298 0.000 1.044 166 L CA -0.426 54.620 54.840 0.344 0.000 0.810 166 L CB 0.823 42.989 42.059 0.178 0.000 1.193 166 L HN 0.026 nan 8.230 nan 0.000 0.425 167 H N 4.685 123.890 119.070 0.225 0.000 2.623 167 H HA 0.693 5.247 4.556 -0.002 0.000 0.299 167 H C -0.335 175.066 175.328 0.121 0.000 1.052 167 H CA -0.067 56.077 56.048 0.160 0.000 1.231 167 H CB 1.311 31.193 29.762 0.200 0.000 1.389 167 H HN 0.760 nan 8.280 nan 0.000 0.469 168 A N 3.734 126.638 122.820 0.140 0.000 2.258 168 A HA 0.625 4.944 4.320 -0.002 0.000 0.316 168 A C -0.366 177.254 177.584 0.060 0.000 1.279 168 A CA -0.612 51.484 52.037 0.099 0.000 0.876 168 A CB 0.153 19.193 19.000 0.066 0.000 1.170 168 A HN 0.551 nan 8.150 nan 0.000 0.520 169 V N 0.276 120.222 119.914 0.054 0.000 3.040 169 V HA 0.860 4.979 4.120 -0.002 0.000 0.312 169 V C -2.994 173.111 176.094 0.018 0.000 1.115 169 V CA -2.584 59.729 62.300 0.022 0.000 0.998 169 V CB 2.166 33.989 31.823 0.001 0.000 1.042 169 V HN 0.663 nan 8.190 nan 0.000 0.433 170 P HA 0.332 nan 4.420 nan 0.000 0.275 170 P C -0.040 177.265 177.300 0.008 0.000 1.227 170 P CA 0.210 63.317 63.100 0.011 0.000 0.781 170 P CB 1.162 32.866 31.700 0.006 0.000 0.906 171 A N 2.900 125.729 122.820 0.016 0.000 2.520 171 A HA 0.353 4.671 4.320 -0.002 0.000 0.235 171 A C 1.357 178.944 177.584 0.006 0.000 1.065 171 A CA 0.869 52.915 52.037 0.014 0.000 0.764 171 A CB -1.194 17.819 19.000 0.023 0.000 1.002 171 A HN 0.884 nan 8.150 nan 0.000 0.502 172 A N 1.587 124.407 122.820 0.001 0.000 3.526 172 A HA -0.155 4.164 4.320 -0.002 0.000 0.254 172 A C 0.456 178.030 177.584 -0.018 0.000 1.109 172 A CA 1.058 53.092 52.037 -0.005 0.000 1.395 172 A CB -2.647 16.354 19.000 0.000 0.000 1.057 172 A HN 0.936 nan 8.150 nan 0.000 0.901 173 N N 0.343 119.028 118.700 -0.025 0.000 2.463 173 N HA 0.588 5.326 4.740 -0.002 0.000 0.270 173 N C 0.106 175.577 175.510 -0.064 0.000 1.205 173 N CA 0.689 53.715 53.050 -0.041 0.000 0.974 173 N CB 0.573 39.036 38.487 -0.039 0.000 1.197 173 N HN 0.281 nan 8.380 nan 0.000 0.504 174 T N 0.269 114.775 114.554 -0.081 0.000 2.889 174 T HA 0.459 4.807 4.350 -0.002 0.000 0.291 174 T C -0.317 174.279 174.700 -0.174 0.000 0.995 174 T CA -0.397 61.634 62.100 -0.116 0.000 1.092 174 T CB 0.687 69.492 68.868 -0.104 0.000 0.954 174 T HN 0.020 nan 8.240 nan 0.000 0.506 175 V N 3.520 123.273 119.914 -0.268 0.000 2.604 175 V HA 0.564 4.683 4.120 -0.002 0.000 0.305 175 V C -0.121 175.620 176.094 -0.588 0.000 1.043 175 V CA -0.789 61.240 62.300 -0.452 0.000 0.888 175 V CB 1.912 33.377 31.823 -0.597 0.000 0.995 175 V HN 0.726 nan 8.190 nan 0.000 0.429 176 K N 3.741 123.763 120.400 -0.630 0.000 2.507 176 K HA 0.629 4.947 4.320 -0.002 0.000 0.252 176 K C -1.946 174.271 176.600 -0.638 0.000 0.943 176 K CA -0.475 55.489 56.287 -0.538 0.000 0.808 176 K CB 1.309 33.655 32.500 -0.258 0.000 1.142 176 K HN 0.431 nan 8.250 nan 0.000 0.426 177 F N 2.853 122.573 119.950 -0.384 0.000 2.469 177 F HA 0.546 5.071 4.527 -0.002 0.000 0.332 177 F C 0.277 176.096 175.800 0.033 0.000 1.103 177 F CA -0.663 57.106 58.000 -0.386 0.000 0.979 177 F CB 1.674 40.440 39.000 -0.391 0.000 1.137 177 F HN 0.294 nan 8.300 nan 0.000 0.463 178 R N 1.566 122.305 120.500 0.398 0.000 2.686 178 R HA 0.692 5.030 4.340 -0.002 0.000 0.286 178 R C -1.623 174.944 176.300 0.446 0.000 0.969 178 R CA -0.638 55.736 56.100 0.456 0.000 0.898 178 R CB 1.992 32.456 30.300 0.272 0.000 1.183 178 R HN 0.650 nan 8.270 nan 0.000 0.456 179 C N 2.871 122.406 119.300 0.393 0.000 3.517 179 C HA 0.256 4.715 4.460 -0.002 0.000 0.202 179 C C -2.490 172.569 174.990 0.115 0.000 1.370 179 C CA -1.618 57.422 59.018 0.036 0.000 1.308 179 C CB 0.408 28.101 27.740 -0.078 0.000 1.840 179 C HN 0.549 nan 8.230 nan 0.000 0.525 180 P HA 0.215 nan 4.420 nan 0.000 0.258 180 P C -0.046 177.022 177.300 -0.387 0.000 1.187 180 P CA 1.196 64.235 63.100 -0.102 0.000 0.767 180 P CB 0.475 32.209 31.700 0.056 0.000 0.770 181 A N 3.518 125.579 122.820 -1.264 0.000 2.435 181 A HA 0.926 5.245 4.320 -0.002 0.000 0.296 181 A C -0.122 176.822 177.584 -1.066 0.000 1.147 181 A CA -0.364 51.004 52.037 -1.116 0.000 0.775 181 A CB 1.823 20.098 19.000 -1.208 0.000 1.340 181 A HN 0.517 nan 8.150 nan 0.000 0.427 182 G N -1.892 106.286 108.800 -1.036 0.000 2.694 182 G HA2 0.856 4.815 3.960 -0.002 0.000 0.290 182 G HA3 0.856 4.815 3.960 -0.002 0.000 0.290 182 G C -0.379 174.243 174.900 -0.462 0.000 1.386 182 G CA -0.214 44.434 45.100 -0.753 0.000 0.872 182 G HN 2.127 nan 8.290 nan 0.000 0.475 183 G N -0.781 108.030 108.800 0.018 0.000 2.347 183 G HA2 0.454 4.412 3.960 -0.002 0.000 0.303 183 G HA3 0.454 4.412 3.960 -0.002 0.000 0.303 183 G C -2.121 172.870 174.900 0.153 0.000 1.481 183 G CA -0.631 44.567 45.100 0.163 0.000 0.914 183 G HN 1.170 nan 8.290 nan 0.000 0.638 184 N N 1.035 119.837 118.700 0.169 0.000 2.533 184 N HA 0.629 5.368 4.740 -0.002 0.000 0.289 184 N C -2.570 173.048 175.510 0.181 0.000 1.103 184 N CA -1.398 51.742 53.050 0.151 0.000 0.877 184 N CB 3.177 41.749 38.487 0.142 0.000 1.419 184 N HN 0.396 nan 8.380 nan 0.000 0.517 185 P HA 0.025 nan 4.420 nan 0.000 0.271 185 P C 0.020 177.358 177.300 0.063 0.000 1.233 185 P CA -0.364 62.766 63.100 0.051 0.000 0.789 185 P CB 0.572 32.272 31.700 -0.000 0.000 0.951 186 M N 2.544 122.194 119.600 0.084 0.000 2.501 186 M HA 0.049 4.527 4.480 -0.002 0.000 0.363 186 M C -1.689 174.692 176.300 0.135 0.000 1.708 186 M CA -1.019 54.362 55.300 0.134 0.000 1.078 186 M CB -0.962 31.720 32.600 0.136 0.000 2.107 186 M HN 0.265 nan 8.290 nan 0.000 0.466 187 P HA 0.126 nan 4.420 nan 0.000 0.272 187 P C -0.450 176.988 177.300 0.230 0.000 1.230 187 P CA -0.171 63.001 63.100 0.120 0.000 0.788 187 P CB 0.156 31.866 31.700 0.017 0.000 0.949 188 T N -1.171 113.470 114.554 0.145 0.000 2.918 188 T HA 0.614 4.963 4.350 -0.002 0.000 0.283 188 T C 0.075 174.898 174.700 0.205 0.000 1.001 188 T CA -0.842 61.349 62.100 0.152 0.000 1.041 188 T CB 0.997 69.912 68.868 0.079 0.000 1.028 188 T HN 0.527 nan 8.240 nan 0.000 0.511 189 M N 1.479 121.203 119.600 0.208 0.000 2.326 189 M HA 0.585 5.063 4.480 -0.002 0.000 0.306 189 M C -1.453 174.928 176.300 0.134 0.000 1.054 189 M CA -0.708 54.712 55.300 0.201 0.000 0.922 189 M CB 1.780 34.594 32.600 0.358 0.000 1.632 189 M HN 0.741 nan 8.290 nan 0.000 0.436 190 R N 3.015 123.532 120.500 0.028 0.000 2.744 190 R HA 0.570 4.909 4.340 -0.002 0.000 0.279 190 R C -2.156 174.120 176.300 -0.039 0.000 0.977 190 R CA -0.461 55.694 56.100 0.091 0.000 0.906 190 R CB 2.020 32.372 30.300 0.086 0.000 1.197 190 R HN 0.664 nan 8.270 nan 0.000 0.463 191 W N 3.002 124.419 121.300 0.195 0.000 2.632 191 W HA 0.549 5.207 4.660 -0.002 0.000 0.328 191 W C -0.670 175.966 176.519 0.194 0.000 1.044 191 W CA -0.470 56.995 57.345 0.200 0.000 1.225 191 W CB 1.203 30.804 29.460 0.235 0.000 1.396 191 W HN 0.167 nan 8.180 nan 0.000 0.499 192 L N 2.775 124.189 121.223 0.318 0.000 2.333 192 L HA 0.605 4.944 4.340 -0.002 0.000 0.269 192 L C -0.236 176.607 176.870 -0.045 0.000 1.010 192 L CA -1.360 53.572 54.840 0.152 0.000 0.818 192 L CB 1.896 43.976 42.059 0.035 0.000 1.306 192 L HN 0.274 nan 8.230 nan 0.000 0.430 193 K N 2.302 122.564 120.400 -0.231 0.000 2.358 193 K HA 0.293 4.611 4.320 -0.002 0.000 0.260 193 K C -0.569 175.772 176.600 -0.431 0.000 0.956 193 K CA -0.489 55.392 56.287 -0.677 0.000 0.834 193 K CB 0.745 32.686 32.500 -0.931 0.000 1.102 193 K HN 0.643 nan 8.250 nan 0.000 0.431 194 N N 3.217 121.650 118.700 -0.445 0.000 2.725 194 N HA -0.204 4.534 4.740 -0.002 0.000 0.251 194 N C 0.517 175.925 175.510 -0.170 0.000 1.031 194 N CA 1.455 54.343 53.050 -0.270 0.000 0.720 194 N CB -1.319 37.025 38.487 -0.238 0.000 0.930 194 N HN 1.113 nan 8.380 nan 0.000 0.543 195 G N -1.561 107.149 108.800 -0.150 0.000 2.189 195 G HA2 -0.379 3.579 3.960 -0.002 0.000 0.267 195 G HA3 -0.379 3.579 3.960 -0.002 0.000 0.267 195 G C 0.110 174.983 174.900 -0.046 0.000 0.975 195 G CA 1.298 46.346 45.100 -0.086 0.000 0.644 195 G HN 0.596 nan 8.290 nan 0.000 0.537 196 K N 0.114 120.488 120.400 -0.044 0.000 2.340 196 K HA 0.526 4.844 4.320 -0.002 0.000 0.244 196 K C 0.087 176.746 176.600 0.098 0.000 0.973 196 K CA -0.888 55.412 56.287 0.021 0.000 0.828 196 K CB 1.840 34.347 32.500 0.012 0.000 1.226 196 K HN 0.213 nan 8.250 nan 0.000 0.437 197 E N 1.950 122.245 120.200 0.160 0.000 2.568 197 E HA -0.121 4.227 4.350 -0.002 0.000 0.262 197 E C -1.260 175.598 176.600 0.429 0.000 0.961 197 E CA 0.281 56.832 56.400 0.252 0.000 0.945 197 E CB 0.407 30.235 29.700 0.213 0.000 0.924 197 E HN 0.408 nan 8.360 nan 0.000 0.467 198 F N 4.814 124.923 119.950 0.265 0.000 2.371 198 F HA 0.294 4.820 4.527 -0.002 0.000 0.363 198 F C -0.084 175.949 175.800 0.388 0.000 1.122 198 F CA -0.951 57.268 58.000 0.364 0.000 1.129 198 F CB 0.482 39.583 39.000 0.169 0.000 1.173 198 F HN 0.299 nan 8.300 nan 0.000 0.489 199 K N 4.127 124.690 120.400 0.272 0.000 2.123 199 K HA 0.197 4.516 4.320 -0.002 0.000 0.248 199 K C 0.822 177.308 176.600 -0.189 0.000 0.969 199 K CA -0.897 55.291 56.287 -0.165 0.000 0.882 199 K CB 1.406 33.597 32.500 -0.514 0.000 1.080 199 K HN 0.587 nan 8.250 nan 0.000 0.441 200 Q N 1.389 121.042 119.800 -0.245 0.000 2.135 200 Q HA -0.200 4.138 4.340 -0.002 0.000 0.204 200 Q C 1.490 177.400 176.000 -0.149 0.000 0.981 200 Q CA 1.562 57.176 55.803 -0.315 0.000 0.856 200 Q CB 0.042 28.568 28.738 -0.352 0.000 0.902 200 Q HN 0.688 nan 8.270 nan 0.000 0.425 201 E N -0.222 119.888 120.200 -0.150 0.000 2.478 201 E HA -0.171 4.178 4.350 -0.002 0.000 0.198 201 E C 0.924 177.577 176.600 0.089 0.000 1.046 201 E CA 0.593 56.963 56.400 -0.050 0.000 0.870 201 E CB -0.229 29.435 29.700 -0.060 0.000 0.818 201 E HN 0.410 nan 8.360 nan 0.000 0.527 202 H N 1.779 120.939 119.070 0.150 0.000 2.545 202 H HA 0.082 4.636 4.556 -0.002 0.000 0.282 202 H C 0.792 176.272 175.328 0.254 0.000 1.020 202 H CA 1.144 57.339 56.048 0.246 0.000 1.243 202 H CB 0.011 30.042 29.762 0.448 0.000 1.377 202 H HN 0.351 nan 8.280 nan 0.000 0.581 203 R N -0.683 120.007 120.500 0.317 0.000 2.707 203 R HA 0.291 4.630 4.340 -0.002 0.000 0.272 203 R C -1.113 175.270 176.300 0.138 0.000 1.011 203 R CA -0.869 55.376 56.100 0.242 0.000 0.893 203 R CB 1.227 31.715 30.300 0.314 0.000 1.233 203 R HN -0.245 nan 8.270 nan 0.000 0.464 204 I N 2.031 122.663 120.570 0.103 0.000 2.668 204 I HA 0.121 4.290 4.170 -0.002 0.000 0.285 204 I C 1.483 177.626 176.117 0.043 0.000 1.168 204 I CA 1.643 62.978 61.300 0.059 0.000 1.424 204 I CB 0.043 38.071 38.000 0.048 0.000 1.377 204 I HN 1.109 nan 8.210 nan 0.000 0.560 205 G N 4.260 113.067 108.800 0.013 0.000 2.179 205 G HA2 -0.127 3.831 3.960 -0.002 0.000 0.260 205 G HA3 -0.127 3.831 3.960 -0.002 0.000 0.260 205 G C 0.852 175.732 174.900 -0.034 0.000 0.977 205 G CA 0.424 45.518 45.100 -0.011 0.000 0.641 205 G HN 1.523 nan 8.290 nan 0.000 0.533 206 G N -0.630 108.158 108.800 -0.019 0.000 2.578 206 G HA2 0.248 4.207 3.960 -0.002 0.000 0.275 206 G HA3 0.248 4.207 3.960 -0.002 0.000 0.275 206 G C 0.072 174.961 174.900 -0.018 0.000 1.271 206 G CA 1.194 46.245 45.100 -0.082 0.000 0.941 206 G HN 2.307 nan 8.290 nan 0.000 0.564 207 Y N -2.336 117.852 120.300 -0.187 0.000 2.677 207 Y HA 0.868 5.417 4.550 -0.002 0.000 0.334 207 Y C -0.327 175.478 175.900 -0.157 0.000 1.154 207 Y CA -1.345 56.650 58.100 -0.175 0.000 1.070 207 Y CB 1.076 39.392 38.460 -0.239 0.000 1.294 207 Y HN 0.647 nan 8.280 nan 0.000 0.475 208 K N 1.190 121.629 120.400 0.066 0.000 2.375 208 K HA 0.765 5.083 4.320 -0.002 0.000 0.249 208 K C -1.832 174.812 176.600 0.074 0.000 0.942 208 K CA -1.158 55.123 56.287 -0.009 0.000 0.806 208 K CB 3.007 35.485 32.500 -0.037 0.000 1.227 208 K HN 0.533 nan 8.250 nan 0.000 0.430 209 V N 2.389 122.335 119.914 0.052 0.000 2.638 209 V HA 0.380 4.498 4.120 -0.002 0.000 0.306 209 V C -0.747 175.373 176.094 0.043 0.000 1.052 209 V CA -0.813 61.537 62.300 0.083 0.000 0.885 209 V CB 1.838 33.770 31.823 0.181 0.000 0.999 209 V HN 0.581 nan 8.190 nan 0.000 0.424 210 R N 3.695 124.227 120.500 0.053 0.000 2.312 210 R HA 0.378 4.717 4.340 -0.002 0.000 0.310 210 R C 0.812 177.067 176.300 -0.075 0.000 1.064 210 R CA -0.293 55.807 56.100 0.000 0.000 0.983 210 R CB 0.755 31.105 30.300 0.082 0.000 1.139 210 R HN 0.726 nan 8.270 nan 0.000 0.536 211 N N 1.808 120.411 118.700 -0.163 0.000 2.094 211 N HA -0.208 4.530 4.740 -0.002 0.000 0.191 211 N C 0.942 176.068 175.510 -0.639 0.000 1.023 211 N CA 1.509 54.342 53.050 -0.362 0.000 0.857 211 N CB 0.344 38.643 38.487 -0.314 0.000 1.013 211 N HN 0.467 nan 8.380 nan 0.000 0.426 212 Q N -0.018 119.492 119.800 -0.484 0.000 2.181 212 Q HA -0.073 4.266 4.340 -0.002 0.000 0.205 212 Q C 0.957 176.670 176.000 -0.478 0.000 0.980 212 Q CA 1.152 56.643 55.803 -0.520 0.000 0.862 212 Q CB -0.131 28.295 28.738 -0.521 0.000 0.905 212 Q HN 0.548 nan 8.270 nan 0.000 0.429 213 H N -3.001 115.990 119.070 -0.131 0.000 2.594 213 H HA 0.078 4.633 4.556 -0.003 0.000 0.279 213 H C -0.480 174.998 175.328 0.250 0.000 1.042 213 H CA -0.314 55.780 56.048 0.077 0.000 1.177 213 H CB -0.154 29.657 29.762 0.081 0.000 1.524 213 H HN 0.285 nan 8.280 nan 0.000 0.537 214 W N 2.333 123.781 121.300 0.247 0.000 6.170 214 W HA -0.232 4.427 4.660 -0.002 0.000 0.394 214 W C 0.191 176.972 176.519 0.436 0.000 1.480 214 W CA 0.745 58.275 57.345 0.309 0.000 1.027 214 W CB -2.432 27.182 29.460 0.257 0.000 2.638 214 W HN 0.177 nan 8.180 nan 0.000 1.547 215 S N -0.585 115.399 115.700 0.474 0.000 2.566 215 S HA 0.853 5.321 4.470 -0.002 0.000 0.298 215 S C -0.960 173.690 174.600 0.083 0.000 1.083 215 S CA -1.311 57.102 58.200 0.354 0.000 0.978 215 S CB 2.647 65.967 63.200 0.200 0.000 1.073 215 S HN 0.429 nan 8.310 nan 0.000 0.491 216 L N 2.089 123.116 121.223 -0.326 0.000 2.333 216 L HA 0.712 5.050 4.340 -0.002 0.000 0.280 216 L C -1.471 175.153 176.870 -0.410 0.000 1.004 216 L CA -0.720 53.713 54.840 -0.679 0.000 0.820 216 L CB 0.884 41.940 42.059 -1.672 0.000 1.247 216 L HN 0.824 nan 8.230 nan 0.000 0.416 217 I N 5.916 126.346 120.570 -0.233 0.000 2.436 217 I HA 0.449 4.618 4.170 -0.002 0.000 0.289 217 I C -0.639 175.398 176.117 -0.134 0.000 1.010 217 I CA -0.459 60.718 61.300 -0.206 0.000 1.098 217 I CB 1.864 39.791 38.000 -0.122 0.000 1.266 217 I HN 0.577 nan 8.210 nan 0.000 0.434 218 M N 5.652 125.134 119.600 -0.198 0.000 2.190 218 M HA 0.394 4.873 4.480 -0.002 0.000 0.312 218 M C -0.754 175.482 176.300 -0.107 0.000 0.990 218 M CA -0.473 54.766 55.300 -0.101 0.000 0.927 218 M CB 2.021 34.555 32.600 -0.111 0.000 1.571 218 M HN 0.480 nan 8.290 nan 0.000 0.427 219 E N 0.950 121.117 120.200 -0.055 0.000 2.283 219 E HA 0.383 4.732 4.350 -0.002 0.000 0.271 219 E C -0.144 176.437 176.600 -0.031 0.000 1.031 219 E CA -0.500 55.868 56.400 -0.052 0.000 0.868 219 E CB 1.071 30.746 29.700 -0.041 0.000 1.094 219 E HN 0.696 nan 8.360 nan 0.000 0.401 220 S N 0.040 115.721 115.700 -0.032 0.000 3.484 220 S HA -0.159 4.309 4.470 -0.002 0.000 0.384 220 S C 0.223 174.820 174.600 -0.006 0.000 0.932 220 S CA 0.344 58.534 58.200 -0.016 0.000 1.293 220 S CB -2.063 61.133 63.200 -0.007 0.000 0.919 220 S HN 0.515 nan 8.310 nan 0.000 0.540 221 V N -0.557 119.346 119.914 -0.018 0.000 2.999 221 V HA 0.693 4.811 4.120 -0.002 0.000 0.307 221 V C 0.690 176.794 176.094 0.017 0.000 1.084 221 V CA 0.016 62.315 62.300 -0.003 0.000 1.155 221 V CB 1.278 33.086 31.823 -0.026 0.000 0.975 221 V HN 0.927 nan 8.190 nan 0.000 0.490 222 V N -0.560 119.376 119.914 0.036 0.000 3.130 222 V HA 0.610 4.729 4.120 -0.002 0.000 0.310 222 V C -2.063 174.062 176.094 0.052 0.000 1.158 222 V CA -1.995 60.329 62.300 0.040 0.000 1.029 222 V CB 1.139 32.988 31.823 0.043 0.000 1.057 222 V HN 0.566 nan 8.190 nan 0.000 0.436 223 P HA -0.182 nan 4.420 nan 0.000 0.217 223 P C 1.747 179.083 177.300 0.061 0.000 1.151 223 P CA 2.514 65.645 63.100 0.052 0.000 0.849 223 P CB 0.030 31.755 31.700 0.042 0.000 0.787 224 S N -1.990 113.747 115.700 0.062 0.000 2.547 224 S HA -0.101 4.368 4.470 -0.002 0.000 0.235 224 S C 1.406 176.063 174.600 0.094 0.000 0.980 224 S CA 0.888 59.128 58.200 0.068 0.000 0.941 224 S CB -0.892 62.347 63.200 0.066 0.000 0.763 224 S HN 0.134 nan 8.310 nan 0.000 0.532 225 D N 1.546 122.015 120.400 0.114 0.000 2.355 225 D HA 0.053 4.692 4.640 -0.002 0.000 0.218 225 D C 0.714 177.141 176.300 0.212 0.000 1.004 225 D CA 0.332 54.435 54.000 0.173 0.000 0.880 225 D CB -0.089 40.794 40.800 0.139 0.000 0.911 225 D HN 0.596 nan 8.370 nan 0.000 0.528 226 K N 0.786 121.273 120.400 0.144 0.000 2.527 226 K HA 0.222 4.541 4.320 -0.002 0.000 0.278 226 K C 0.405 177.075 176.600 0.116 0.000 0.981 226 K CA 0.507 56.882 56.287 0.146 0.000 1.009 226 K CB 0.395 32.951 32.500 0.094 0.000 0.895 226 K HN 0.127 nan 8.250 nan 0.000 0.493 227 G N 2.026 110.902 108.800 0.127 0.000 2.362 227 G HA2 -0.025 3.933 3.960 -0.002 0.000 0.288 227 G HA3 -0.025 3.933 3.960 -0.002 0.000 0.288 227 G C -1.773 173.079 174.900 -0.081 0.000 1.305 227 G CA -0.960 44.116 45.100 -0.040 0.000 0.910 227 G HN 0.610 nan 8.290 nan 0.000 0.518 228 N N -0.252 118.259 118.700 -0.315 0.000 2.430 228 N HA 0.638 5.377 4.740 -0.002 0.000 0.292 228 N C -1.560 173.547 175.510 -0.671 0.000 1.051 228 N CA -0.044 52.784 53.050 -0.370 0.000 0.917 228 N CB 1.401 39.704 38.487 -0.307 0.000 1.164 228 N HN 0.421 nan 8.380 nan 0.000 0.484 229 Y N -0.052 120.056 120.300 -0.320 0.000 2.338 229 Y HA 0.323 4.871 4.550 -0.003 0.000 0.333 229 Y C 0.125 175.942 175.900 -0.137 0.000 0.968 229 Y CA -0.599 57.374 58.100 -0.212 0.000 1.123 229 Y CB 1.796 40.090 38.460 -0.277 0.000 1.165 229 Y HN 0.241 nan 8.280 nan 0.000 0.452 230 T N 3.035 117.613 114.554 0.040 0.000 2.807 230 T HA 0.435 4.784 4.350 -0.002 0.000 0.279 230 T C -0.576 174.018 174.700 -0.177 0.000 0.993 230 T CA -0.683 61.360 62.100 -0.096 0.000 0.970 230 T CB 0.335 69.119 68.868 -0.140 0.000 0.950 230 T HN 0.764 nan 8.240 nan 0.000 0.441 231 C N 2.086 121.114 119.300 -0.454 0.000 2.319 231 C HA 0.883 5.341 4.460 -0.002 0.000 0.335 231 C C -0.168 174.644 174.990 -0.297 0.000 1.274 231 C CA -0.844 57.667 59.018 -0.845 0.000 1.806 231 C CB -0.611 26.456 27.740 -1.120 0.000 2.329 231 C HN 0.631 nan 8.230 nan 0.000 0.524 232 V N 4.962 124.736 119.914 -0.234 0.000 2.376 232 V HA 0.508 4.626 4.120 -0.002 0.000 0.287 232 V C -0.082 175.987 176.094 -0.041 0.000 1.015 232 V CA -0.233 62.022 62.300 -0.074 0.000 0.834 232 V CB 1.206 32.998 31.823 -0.051 0.000 1.001 232 V HN 0.870 nan 8.190 nan 0.000 0.428 233 V N 5.378 125.275 119.914 -0.028 0.000 2.513 233 V HA 0.709 4.828 4.120 -0.002 0.000 0.299 233 V C -0.226 175.811 176.094 -0.095 0.000 1.035 233 V CA -0.459 61.812 62.300 -0.048 0.000 0.889 233 V CB 1.723 33.456 31.823 -0.150 0.000 0.988 233 V HN 1.068 nan 8.190 nan 0.000 0.440 234 E N 3.769 123.942 120.200 -0.046 0.000 2.407 234 E HA 0.659 5.008 4.350 -0.002 0.000 0.279 234 E C -1.529 175.045 176.600 -0.042 0.000 1.012 234 E CA -1.079 55.287 56.400 -0.057 0.000 0.800 234 E CB 2.380 32.055 29.700 -0.041 0.000 1.276 234 E HN 0.699 nan 8.360 nan 0.000 0.452 235 N N -0.769 117.889 118.700 -0.070 0.000 3.243 235 N HA 0.049 4.788 4.740 -0.002 0.000 0.280 235 N C 0.263 175.667 175.510 -0.177 0.000 1.545 235 N CA -0.670 52.312 53.050 -0.113 0.000 0.854 235 N CB 0.240 38.660 38.487 -0.112 0.000 1.612 235 N HN 0.670 nan 8.380 nan 0.000 0.577 236 E N -0.927 119.073 120.200 -0.333 0.000 2.333 236 E HA -0.193 4.155 4.350 -0.002 0.000 0.198 236 E C 0.184 176.614 176.600 -0.283 0.000 1.007 236 E CA 1.204 57.385 56.400 -0.365 0.000 0.845 236 E CB -0.572 28.839 29.700 -0.483 0.000 0.766 236 E HN 0.688 nan 8.360 nan 0.000 0.507 237 Y N 0.784 121.074 120.300 -0.017 0.000 2.457 237 Y HA 0.379 4.928 4.550 -0.002 0.000 0.263 237 Y C 1.037 176.914 175.900 -0.038 0.000 1.164 237 Y CA -0.336 57.749 58.100 -0.025 0.000 1.274 237 Y CB 1.259 39.706 38.460 -0.023 0.000 1.097 237 Y HN 0.163 nan 8.280 nan 0.000 0.523 238 G N -0.597 108.233 108.800 0.050 0.000 2.328 238 G HA2 0.318 4.276 3.960 -0.002 0.000 0.299 238 G HA3 0.318 4.276 3.960 -0.002 0.000 0.299 238 G C -1.847 173.024 174.900 -0.047 0.000 1.435 238 G CA -0.752 44.349 45.100 0.001 0.000 0.865 238 G HN -0.157 nan 8.290 nan 0.000 0.601 239 S N -0.579 115.084 115.700 -0.062 0.000 2.619 239 S HA 0.770 5.239 4.470 -0.002 0.000 0.280 239 S C -0.480 174.060 174.600 -0.100 0.000 1.150 239 S CA -0.525 57.627 58.200 -0.079 0.000 0.978 239 S CB 0.567 63.739 63.200 -0.047 0.000 1.041 239 S HN 1.391 nan 8.310 nan 0.000 0.485 240 I N 2.717 123.196 120.570 -0.152 0.000 2.828 240 I HA 0.723 4.892 4.170 -0.002 0.000 0.302 240 I C -1.028 175.088 176.117 -0.001 0.000 1.101 240 I CA -0.901 60.317 61.300 -0.136 0.000 1.031 240 I CB 2.446 40.222 38.000 -0.373 0.000 1.231 240 I HN 0.709 nan 8.210 nan 0.000 0.427 241 N N 1.815 120.609 118.700 0.156 0.000 2.525 241 N HA 0.497 5.235 4.740 -0.002 0.000 0.270 241 N C -1.741 173.940 175.510 0.284 0.000 1.321 241 N CA -0.659 52.516 53.050 0.209 0.000 0.797 241 N CB 2.555 41.062 38.487 0.033 0.000 1.529 241 N HN 0.908 nan 8.380 nan 0.000 0.491 242 H N -0.914 118.126 119.070 -0.050 0.000 2.974 242 H HA 0.480 5.034 4.556 -0.003 0.000 0.366 242 H C -1.627 173.459 175.328 -0.403 0.000 1.155 242 H CA -0.052 55.828 56.048 -0.280 0.000 1.186 242 H CB 2.211 31.617 29.762 -0.592 0.000 1.799 242 H HN 0.567 nan 8.280 nan 0.000 0.541 243 T N 4.424 118.340 114.554 -1.064 0.000 2.829 243 T HA 0.357 4.705 4.350 -0.002 0.000 0.280 243 T C -1.150 172.925 174.700 -1.042 0.000 0.999 243 T CA -0.433 61.163 62.100 -0.840 0.000 0.983 243 T CB 0.396 68.940 68.868 -0.540 0.000 0.968 243 T HN 0.393 nan 8.240 nan 0.000 0.446 244 Y N 1.399 121.320 120.300 -0.631 0.000 2.487 244 Y HA 0.449 4.998 4.550 -0.002 0.000 0.337 244 Y C 0.803 176.338 175.900 -0.608 0.000 1.076 244 Y CA -1.168 56.605 58.100 -0.545 0.000 1.115 244 Y CB 1.479 39.456 38.460 -0.805 0.000 1.235 244 Y HN 0.559 nan 8.280 nan 0.000 0.468 245 H N 3.071 122.225 119.070 0.140 0.000 2.489 245 H HA 0.356 4.910 4.556 -0.002 0.000 0.343 245 H C -1.362 174.113 175.328 0.245 0.000 1.086 245 H CA -0.794 55.336 56.048 0.137 0.000 1.198 245 H CB 2.449 32.266 29.762 0.092 0.000 1.490 245 H HN 0.407 nan 8.280 nan 0.000 0.504 246 L N 3.059 124.504 121.223 0.370 0.000 2.329 246 L HA 0.411 4.749 4.340 -0.002 0.000 0.279 246 L C -0.686 176.336 176.870 0.253 0.000 1.014 246 L CA -0.220 54.838 54.840 0.364 0.000 0.814 246 L CB 1.520 43.822 42.059 0.407 0.000 1.257 246 L HN 0.547 nan 8.230 nan 0.000 0.424 247 D N 2.901 123.419 120.400 0.197 0.000 2.879 247 D HA 0.557 5.195 4.640 -0.002 0.000 0.236 247 D C -1.581 174.780 176.300 0.102 0.000 1.171 247 D CA -0.068 54.012 54.000 0.134 0.000 0.868 247 D CB 2.621 43.488 40.800 0.113 0.000 1.598 247 D HN 0.323 nan 8.370 nan 0.000 0.497 248 V N 2.489 122.451 119.914 0.080 0.000 2.540 248 V HA 0.541 4.660 4.120 -0.002 0.000 0.302 248 V C -0.163 175.961 176.094 0.049 0.000 1.035 248 V CA -0.797 61.538 62.300 0.058 0.000 0.873 248 V CB 1.947 33.802 31.823 0.053 0.000 0.992 248 V HN 0.374 nan 8.190 nan 0.000 0.428 249 V N 3.756 123.695 119.914 0.041 0.000 2.444 249 V HA 0.407 4.525 4.120 -0.002 0.000 0.294 249 V C -0.099 176.018 176.094 0.037 0.000 1.022 249 V CA -0.748 61.576 62.300 0.039 0.000 0.850 249 V CB 1.765 33.610 31.823 0.036 0.000 0.992 249 V HN 0.925 nan 8.190 nan 0.000 0.426 250 E N 4.602 124.828 120.200 0.043 0.000 2.289 250 E HA 0.436 4.785 4.350 -0.002 0.000 0.278 250 E C -0.557 176.075 176.600 0.054 0.000 1.032 250 E CA -0.680 55.748 56.400 0.046 0.000 0.854 250 E CB 1.079 30.808 29.700 0.048 0.000 1.046 250 E HN 0.376 nan 8.360 nan 0.000 0.409 251 R N 1.235 121.764 120.500 0.049 0.000 2.668 251 R HA 0.435 4.773 4.340 -0.002 0.000 0.279 251 R C -0.497 175.844 176.300 0.070 0.000 0.976 251 R CA -0.784 55.346 56.100 0.051 0.000 0.978 251 R CB 1.769 32.088 30.300 0.032 0.000 1.133 251 R HN 0.393 nan 8.270 nan 0.000 0.484 252 S N 1.100 116.849 115.700 0.081 0.000 2.552 252 S HA 0.384 4.852 4.470 -0.002 0.000 0.314 252 S C -0.283 174.369 174.600 0.086 0.000 1.099 252 S CA -0.849 57.420 58.200 0.115 0.000 1.070 252 S CB 0.558 63.877 63.200 0.198 0.000 0.998 252 S HN 0.519 nan 8.310 nan 0.000 0.474 253 R N 3.215 123.768 120.500 0.088 0.000 3.179 253 R HA 0.255 4.593 4.340 -0.002 0.000 0.317 253 R C -0.261 176.073 176.300 0.057 0.000 1.331 253 R CA -0.341 55.789 56.100 0.050 0.000 1.184 253 R CB -0.174 30.139 30.300 0.021 0.000 1.408 253 R HN 0.630 nan 8.270 nan 0.000 0.598 254 H N 0.919 119.998 119.070 0.016 0.000 2.573 254 H HA 0.290 4.844 4.556 -0.003 0.000 0.351 254 H C 0.193 175.518 175.328 -0.005 0.000 1.163 254 H CA -0.909 55.149 56.048 0.016 0.000 1.205 254 H CB 1.201 30.991 29.762 0.047 0.000 1.605 254 H HN 0.167 nan 8.280 nan 0.000 0.525 255 R N 2.800 123.357 120.500 0.094 0.000 2.774 255 R HA 0.245 4.584 4.340 -0.002 0.000 0.269 255 R C -2.551 173.854 176.300 0.175 0.000 1.068 255 R CA -1.577 54.583 56.100 0.100 0.000 1.180 255 R CB -0.485 29.839 30.300 0.041 0.000 1.077 255 R HN 0.338 nan 8.270 nan 0.000 0.513 256 P HA -0.024 nan 4.420 nan 0.000 0.264 256 P C -0.729 176.571 177.300 -0.001 0.000 1.183 256 P CA 0.532 63.628 63.100 -0.007 0.000 0.763 256 P CB 0.381 32.051 31.700 -0.050 0.000 0.807 257 I N 3.627 124.194 120.570 -0.005 0.000 2.378 257 I HA 0.289 4.458 4.170 -0.002 0.000 0.291 257 I C 0.162 176.242 176.117 -0.061 0.000 0.992 257 I CA -0.681 60.603 61.300 -0.027 0.000 1.154 257 I CB 0.962 38.964 38.000 0.004 0.000 1.315 257 I HN 0.078 nan 8.210 nan 0.000 0.448 258 L N 5.213 126.325 121.223 -0.185 0.000 2.375 258 L HA 0.423 4.761 4.340 -0.002 0.000 0.268 258 L C 0.181 177.027 176.870 -0.041 0.000 1.058 258 L CA -0.734 53.956 54.840 -0.249 0.000 0.803 258 L CB 1.319 42.922 42.059 -0.759 0.000 1.212 258 L HN 0.597 nan 8.230 nan 0.000 0.451 259 Q N 1.429 121.249 119.800 0.033 0.000 2.304 259 Q HA 0.360 4.699 4.340 -0.002 0.000 0.260 259 Q C -0.330 175.793 176.000 0.204 0.000 0.965 259 Q CA -0.625 55.238 55.803 0.101 0.000 0.898 259 Q CB 1.500 30.281 28.738 0.073 0.000 1.196 259 Q HN 0.717 nan 8.270 nan 0.000 0.402 260 A N 2.909 125.822 122.820 0.155 0.000 2.540 260 A HA 0.400 4.719 4.320 -0.002 0.000 0.239 260 A C 1.158 178.782 177.584 0.066 0.000 1.061 260 A CA 0.787 52.877 52.037 0.088 0.000 0.758 260 A CB -0.356 18.658 19.000 0.023 0.000 0.991 260 A HN 1.268 nan 8.150 nan 0.000 0.502 261 G N 0.628 109.444 108.800 0.028 0.000 2.241 261 G HA2 -0.188 3.771 3.960 -0.002 0.000 0.244 261 G HA3 -0.188 3.771 3.960 -0.002 0.000 0.244 261 G C 0.003 174.970 174.900 0.112 0.000 0.998 261 G CA 0.335 45.467 45.100 0.054 0.000 0.621 261 G HN 0.951 nan 8.290 nan 0.000 0.519 262 L N 2.417 123.743 121.223 0.171 0.000 2.346 262 L HA 0.533 4.872 4.340 -0.002 0.000 0.276 262 L C -1.953 175.076 176.870 0.265 0.000 1.006 262 L CA -2.419 52.546 54.840 0.208 0.000 0.817 262 L CB 2.352 44.514 42.059 0.173 0.000 1.272 262 L HN -0.058 nan 8.230 nan 0.000 0.421 263 P HA 0.200 nan 4.420 nan 0.000 0.274 263 P C -1.015 176.455 177.300 0.283 0.000 1.237 263 P CA -0.368 62.937 63.100 0.341 0.000 0.793 263 P CB 1.375 33.368 31.700 0.488 0.000 0.977 264 A N 2.258 125.258 122.820 0.298 0.000 2.295 264 A HA 0.378 4.696 4.320 -0.002 0.000 0.318 264 A C 0.377 178.150 177.584 0.315 0.000 1.134 264 A CA -0.739 51.437 52.037 0.231 0.000 0.827 264 A CB 0.016 19.104 19.000 0.146 0.000 1.136 264 A HN 0.526 nan 8.150 nan 0.000 0.493 265 N N 0.070 118.921 118.700 0.251 0.000 2.416 265 N HA 0.419 5.157 4.740 -0.002 0.000 0.246 265 N C -0.138 175.498 175.510 0.210 0.000 1.260 265 N CA 0.951 54.177 53.050 0.295 0.000 0.897 265 N CB 0.974 39.595 38.487 0.223 0.000 1.110 265 N HN 0.880 nan 8.380 nan 0.000 0.439 266 A N 0.030 122.969 122.820 0.197 0.000 2.539 266 A HA 0.668 4.987 4.320 -0.002 0.000 0.296 266 A C -0.755 176.844 177.584 0.026 0.000 1.073 266 A CA -0.659 51.385 52.037 0.011 0.000 0.700 266 A CB 1.187 20.039 19.000 -0.247 0.000 1.296 266 A HN 0.642 nan 8.150 nan 0.000 0.405 267 S N -0.013 115.672 115.700 -0.025 0.000 2.549 267 S HA 0.918 5.386 4.470 -0.002 0.000 0.280 267 S C -0.580 173.984 174.600 -0.061 0.000 1.109 267 S CA -0.132 58.057 58.200 -0.019 0.000 0.905 267 S CB 1.921 65.123 63.200 0.004 0.000 1.081 267 S HN 1.903 nan 8.310 nan 0.000 0.477 268 T N -0.414 114.096 114.554 -0.073 0.000 2.786 268 T HA 0.605 4.953 4.350 -0.002 0.000 0.316 268 T C -1.155 173.488 174.700 -0.094 0.000 1.503 268 T CA -0.059 61.991 62.100 -0.083 0.000 1.019 268 T CB 0.825 69.630 68.868 -0.105 0.000 1.415 268 T HN 1.730 nan 8.240 nan 0.000 0.496 269 V N 3.205 123.077 119.914 -0.070 0.000 2.567 269 V HA 0.734 4.853 4.120 -0.002 0.000 0.289 269 V C 0.961 177.013 176.094 -0.070 0.000 1.049 269 V CA -0.577 61.688 62.300 -0.058 0.000 0.969 269 V CB 0.891 32.705 31.823 -0.016 0.000 0.995 269 V HN 0.920 nan 8.190 nan 0.000 0.471 270 V N 4.587 124.459 119.914 -0.070 0.000 2.872 270 V HA 0.339 4.457 4.120 -0.002 0.000 0.302 270 V C 1.817 177.906 176.094 -0.008 0.000 1.166 270 V CA 1.832 64.110 62.300 -0.037 0.000 1.298 270 V CB -0.047 31.833 31.823 0.095 0.000 0.894 270 V HN 2.343 nan 8.190 nan 0.000 0.509 271 G N 2.618 111.412 108.800 -0.010 0.000 2.225 271 G HA2 -0.150 3.808 3.960 -0.002 0.000 0.254 271 G HA3 -0.150 3.808 3.960 -0.002 0.000 0.254 271 G C 0.588 175.473 174.900 -0.025 0.000 0.988 271 G CA 0.246 45.343 45.100 -0.006 0.000 0.625 271 G HN 1.485 nan 8.290 nan 0.000 0.527 272 G N -0.595 108.180 108.800 -0.042 0.000 2.588 272 G HA2 0.511 4.469 3.960 -0.002 0.000 0.278 272 G HA3 0.511 4.469 3.960 -0.002 0.000 0.278 272 G C -0.777 174.084 174.900 -0.065 0.000 1.307 272 G CA 0.340 45.408 45.100 -0.053 0.000 1.016 272 G HN 0.243 nan 8.290 nan 0.000 0.503 273 D N -1.980 118.376 120.400 -0.074 0.000 2.433 273 D HA 0.635 5.273 4.640 -0.002 0.000 0.236 273 D C -0.742 175.483 176.300 -0.125 0.000 1.026 273 D CA -0.147 53.802 54.000 -0.084 0.000 0.884 273 D CB 2.421 43.185 40.800 -0.059 0.000 1.384 273 D HN 0.279 nan 8.370 nan 0.000 0.477 274 V N 0.561 120.372 119.914 -0.173 0.000 3.178 274 V HA 0.579 4.698 4.120 -0.002 0.000 0.302 274 V C -1.752 174.113 176.094 -0.382 0.000 1.262 274 V CA -0.628 61.495 62.300 -0.295 0.000 1.030 274 V CB 2.221 33.795 31.823 -0.414 0.000 1.074 274 V HN 0.729 nan 8.190 nan 0.000 0.438 275 E N 3.144 123.045 120.200 -0.498 0.000 2.392 275 E HA 0.732 5.080 4.350 -0.002 0.000 0.269 275 E C -2.031 174.113 176.600 -0.759 0.000 0.924 275 E CA -0.726 55.339 56.400 -0.558 0.000 0.784 275 E CB 2.571 32.047 29.700 -0.373 0.000 1.292 275 E HN 0.352 nan 8.360 nan 0.000 0.447 276 F N 0.666 120.361 119.950 -0.424 0.000 2.539 276 F HA 0.414 4.939 4.527 -0.002 0.000 0.318 276 F C -0.770 174.928 175.800 -0.170 0.000 1.135 276 F CA -0.833 56.991 58.000 -0.293 0.000 0.915 276 F CB 2.261 40.981 39.000 -0.466 0.000 1.176 276 F HN 0.288 nan 8.300 nan 0.000 0.440 277 V N 2.272 122.349 119.914 0.272 0.000 2.667 277 V HA 0.582 4.700 4.120 -0.002 0.000 0.308 277 V C -0.806 175.522 176.094 0.391 0.000 1.048 277 V CA -0.843 61.623 62.300 0.277 0.000 0.928 277 V CB 2.064 33.961 31.823 0.122 0.000 1.004 277 V HN 0.912 nan 8.190 nan 0.000 0.444 278 C N 5.289 124.785 119.300 0.326 0.000 2.446 278 C HA 0.621 5.080 4.460 -0.002 0.000 0.329 278 C C -0.838 174.190 174.990 0.064 0.000 1.166 278 C CA -0.895 58.207 59.018 0.140 0.000 1.341 278 C CB 0.919 28.609 27.740 -0.083 0.000 1.970 278 C HN 0.858 nan 8.230 nan 0.000 0.452 279 K N 5.227 125.651 120.400 0.039 0.000 2.265 279 K HA 0.656 4.974 4.320 -0.002 0.000 0.267 279 K C -0.775 175.821 176.600 -0.006 0.000 0.994 279 K CA -0.362 55.943 56.287 0.029 0.000 0.860 279 K CB 1.820 34.350 32.500 0.049 0.000 1.099 279 K HN 0.547 nan 8.250 nan 0.000 0.448 280 V N 3.229 123.137 119.914 -0.009 0.000 2.628 280 V HA 0.354 4.473 4.120 -0.002 0.000 0.306 280 V C -1.101 175.017 176.094 0.041 0.000 1.045 280 V CA -1.038 61.248 62.300 -0.024 0.000 0.905 280 V CB 1.658 33.433 31.823 -0.080 0.000 0.997 280 V HN 0.659 nan 8.190 nan 0.000 0.436 281 Y N 2.755 123.020 120.300 -0.059 0.000 2.376 281 Y HA 0.754 5.302 4.550 -0.003 0.000 0.340 281 Y C -0.184 175.694 175.900 -0.037 0.000 0.965 281 Y CA -0.328 57.746 58.100 -0.044 0.000 1.078 281 Y CB 1.887 40.318 38.460 -0.049 0.000 1.193 281 Y HN 0.675 nan 8.280 nan 0.000 0.452 282 S N 4.708 119.803 115.700 -1.008 0.000 2.570 282 S HA 0.169 4.638 4.470 -0.002 0.000 0.286 282 S C -0.587 173.663 174.600 -0.584 0.000 1.143 282 S CA -0.622 57.175 58.200 -0.671 0.000 0.921 282 S CB 1.017 64.050 63.200 -0.278 0.000 1.108 282 S HN 0.893 nan 8.310 nan 0.000 0.456 283 D N 3.320 123.479 120.400 -0.401 0.000 2.154 283 D HA 0.240 4.878 4.640 -0.002 0.000 0.211 283 D C 1.014 177.240 176.300 -0.123 0.000 0.977 283 D CA 1.217 55.093 54.000 -0.206 0.000 0.869 283 D CB -0.269 40.480 40.800 -0.085 0.000 1.022 283 D HN 0.839 nan 8.370 nan 0.000 0.461 284 A N 1.043 123.810 122.820 -0.087 0.000 2.546 284 A HA 0.058 4.377 4.320 -0.002 0.000 0.243 284 A C 0.237 177.781 177.584 -0.066 0.000 1.063 284 A CA 0.007 52.011 52.037 -0.056 0.000 0.757 284 A CB -0.038 18.940 19.000 -0.037 0.000 0.991 284 A HN 0.281 nan 8.150 nan 0.000 0.503 285 Q N 2.303 122.076 119.800 -0.045 0.000 2.262 285 Q HA 0.152 4.491 4.340 -0.002 0.000 0.298 285 Q C -2.034 173.951 176.000 -0.024 0.000 1.083 285 Q CA -0.265 55.517 55.803 -0.036 0.000 0.962 285 Q CB 0.292 29.022 28.738 -0.014 0.000 1.104 285 Q HN 0.579 nan 8.270 nan 0.000 0.376 286 P HA 0.143 nan 4.420 nan 0.000 0.284 286 P C -1.344 175.965 177.300 0.015 0.000 1.258 286 P CA -0.364 62.721 63.100 -0.025 0.000 0.824 286 P CB 1.079 32.734 31.700 -0.074 0.000 1.038 287 H N 3.054 122.093 119.070 -0.052 0.000 2.587 287 H HA 0.444 4.998 4.556 -0.003 0.000 0.325 287 H C -0.876 174.414 175.328 -0.063 0.000 1.012 287 H CA -0.662 55.358 56.048 -0.045 0.000 1.213 287 H CB 0.590 30.331 29.762 -0.035 0.000 1.431 287 H HN 0.292 nan 8.280 nan 0.000 0.492 288 I N 5.145 125.388 120.570 -0.545 0.000 2.460 288 I HA 0.234 4.403 4.170 -0.002 0.000 0.298 288 I C -0.369 175.466 176.117 -0.470 0.000 0.989 288 I CA -0.503 60.544 61.300 -0.422 0.000 1.173 288 I CB 1.816 39.637 38.000 -0.298 0.000 1.338 288 I HN 0.595 nan 8.210 nan 0.000 0.456 289 Q N 3.955 123.545 119.800 -0.351 0.000 2.435 289 Q HA 0.474 4.812 4.340 -0.002 0.000 0.282 289 Q C -2.190 173.661 176.000 -0.248 0.000 1.020 289 Q CA -1.042 54.645 55.803 -0.194 0.000 0.820 289 Q CB 1.769 30.472 28.738 -0.057 0.000 1.436 289 Q HN 0.516 nan 8.270 nan 0.000 0.395 290 W N 1.659 122.943 121.300 -0.026 0.000 2.520 290 W HA 0.704 5.363 4.660 -0.002 0.000 0.323 290 W C -0.572 175.922 176.519 -0.042 0.000 1.062 290 W CA -0.442 56.897 57.345 -0.010 0.000 1.215 290 W CB 1.461 30.941 29.460 0.034 0.000 1.340 290 W HN 0.458 nan 8.180 nan 0.000 0.516 291 I N 2.824 123.492 120.570 0.165 0.000 2.647 291 I HA 0.350 4.518 4.170 -0.002 0.000 0.295 291 I C -0.474 175.562 176.117 -0.136 0.000 1.078 291 I CA -1.369 59.912 61.300 -0.030 0.000 1.048 291 I CB 2.260 40.167 38.000 -0.155 0.000 1.239 291 I HN 0.236 nan 8.210 nan 0.000 0.421 292 K N 3.829 124.070 120.400 -0.265 0.000 2.270 292 K HA 0.486 4.805 4.320 -0.002 0.000 0.255 292 K C -1.159 175.238 176.600 -0.338 0.000 0.936 292 K CA -0.706 55.314 56.287 -0.444 0.000 0.809 292 K CB 1.037 33.184 32.500 -0.589 0.000 1.131 292 K HN 0.502 nan 8.250 nan 0.000 0.427 293 H N 1.518 120.363 119.070 -0.374 0.000 2.668 293 H HA 0.276 4.831 4.556 -0.003 0.000 0.303 293 H C -0.326 174.870 175.328 -0.220 0.000 1.074 293 H CA -0.255 55.640 56.048 -0.256 0.000 1.406 293 H CB 0.977 30.592 29.762 -0.245 0.000 1.442 293 H HN 0.196 nan 8.280 nan 0.000 0.482 308 Y N 2.868 123.133 120.300 -0.058 0.000 2.834 308 Y HA 0.371 4.920 4.550 -0.002 0.000 0.355 308 Y C 0.218 176.034 175.900 -0.141 0.000 1.287 308 Y CA 0.075 58.127 58.100 -0.079 0.000 1.647 308 Y CB -0.359 38.072 38.460 -0.048 0.000 1.221 308 Y HN 0.383 nan 8.280 nan 0.000 0.519 309 L N 3.518 124.632 121.223 -0.182 0.000 2.313 309 L HA 0.737 5.075 4.340 -0.002 0.000 0.268 309 L C 0.007 176.770 176.870 -0.179 0.000 1.010 309 L CA -1.372 53.309 54.840 -0.265 0.000 0.814 309 L CB 2.488 44.347 42.059 -0.332 0.000 1.304 309 L HN 0.709 nan 8.230 nan 0.000 0.441 310 K N 0.724 121.013 120.400 -0.185 0.000 2.565 310 K HA 0.462 4.780 4.320 -0.002 0.000 0.249 310 K C -1.628 174.917 176.600 -0.091 0.000 0.958 310 K CA -0.581 55.637 56.287 -0.116 0.000 0.806 310 K CB 2.123 34.564 32.500 -0.099 0.000 1.194 310 K HN 0.351 nan 8.250 nan 0.000 0.434 311 V N 6.506 126.390 119.914 -0.049 0.000 2.439 311 V HA 0.041 4.159 4.120 -0.002 0.000 0.271 311 V C 0.789 176.901 176.094 0.030 0.000 1.040 311 V CA -0.156 62.142 62.300 -0.003 0.000 1.002 311 V CB 0.694 32.523 31.823 0.010 0.000 1.000 311 V HN 0.752 nan 8.190 nan 0.000 0.477 312 L N 3.869 125.136 121.223 0.073 0.000 2.354 312 L HA 0.352 4.690 4.340 -0.002 0.000 0.212 312 L C 0.866 177.805 176.870 0.115 0.000 1.091 312 L CA 1.041 55.936 54.840 0.091 0.000 0.828 312 L CB -0.385 41.746 42.059 0.121 0.000 0.973 312 L HN 0.590 nan 8.230 nan 0.000 0.461 313 K N -0.434 120.064 120.400 0.164 0.000 2.572 313 K HA 0.713 5.031 4.320 -0.002 0.000 0.263 313 K C -1.954 174.745 176.600 0.165 0.000 0.932 313 K CA -0.358 56.033 56.287 0.173 0.000 0.838 313 K CB 2.000 34.635 32.500 0.225 0.000 1.366 313 K HN -0.117 nan 8.250 nan 0.000 0.425 314 A N 2.067 124.957 122.820 0.116 0.000 2.427 314 A HA 0.768 5.087 4.320 -0.002 0.000 0.298 314 A C -0.945 176.673 177.584 0.056 0.000 1.036 314 A CA -0.454 51.628 52.037 0.075 0.000 0.701 314 A CB 1.488 20.576 19.000 0.148 0.000 1.250 314 A HN 0.795 nan 8.150 nan 0.000 0.412 315 A N 1.010 123.773 122.820 -0.094 0.000 2.466 315 A HA 0.721 5.039 4.320 -0.002 0.000 0.238 315 A C 0.882 178.541 177.584 0.125 0.000 1.074 315 A CA 0.862 52.873 52.037 -0.044 0.000 0.774 315 A CB 0.135 19.021 19.000 -0.191 0.000 1.015 315 A HN 2.702 nan 8.150 nan 0.000 0.498 316 G N -1.274 107.584 108.800 0.096 0.000 2.315 316 G HA2 0.379 4.338 3.960 -0.002 0.000 0.294 316 G HA3 0.379 4.338 3.960 -0.002 0.000 0.294 316 G C 0.268 175.206 174.900 0.063 0.000 1.300 316 G CA -0.037 45.124 45.100 0.103 0.000 0.843 316 G HN 0.999 nan 8.290 nan 0.000 0.527 317 V N 0.361 120.305 119.914 0.050 0.000 2.380 317 V HA -0.204 3.914 4.120 -0.002 0.000 0.251 317 V C 2.364 178.479 176.094 0.035 0.000 1.063 317 V CA 2.670 64.992 62.300 0.036 0.000 1.055 317 V CB -0.711 31.129 31.823 0.027 0.000 0.657 317 V HN 0.660 nan 8.190 nan 0.000 0.455 318 N N -1.269 117.454 118.700 0.039 0.000 2.405 318 N HA -0.012 4.726 4.740 -0.002 0.000 0.175 318 N C 0.315 175.851 175.510 0.043 0.000 1.051 318 N CA 0.635 53.708 53.050 0.037 0.000 0.899 318 N CB 0.349 38.856 38.487 0.035 0.000 1.000 318 N HN 0.346 nan 8.380 nan 0.000 0.451 319 T N 1.068 115.653 114.554 0.051 0.000 3.390 319 T HA 0.178 4.527 4.350 -0.002 0.000 0.351 319 T C -0.186 174.546 174.700 0.052 0.000 1.759 319 T CA -0.392 61.742 62.100 0.057 0.000 1.561 319 T CB 0.764 69.673 68.868 0.068 0.000 1.011 319 T HN -0.058 nan 8.240 nan 0.000 0.689 320 T N 2.510 117.092 114.554 0.046 0.000 2.906 320 T HA -0.055 4.293 4.350 -0.002 0.000 0.329 320 T C 1.247 175.970 174.700 0.039 0.000 1.091 320 T CA -0.014 62.110 62.100 0.039 0.000 1.127 320 T CB 0.423 69.313 68.868 0.036 0.000 1.035 320 T HN 0.396 nan 8.240 nan 0.000 0.547 321 D N 2.092 122.508 120.400 0.027 0.000 2.263 321 D HA -0.076 4.562 4.640 -0.002 0.000 0.208 321 D C 2.384 178.707 176.300 0.039 0.000 0.971 321 D CA 1.346 55.359 54.000 0.021 0.000 0.867 321 D CB -0.290 40.512 40.800 0.004 0.000 0.929 321 D HN 0.694 nan 8.370 nan 0.000 0.492 322 K N 1.643 122.068 120.400 0.041 0.000 2.107 322 K HA -0.196 4.123 4.320 -0.002 0.000 0.211 322 K C 1.674 178.314 176.600 0.067 0.000 1.049 322 K CA 1.929 58.244 56.287 0.048 0.000 0.927 322 K CB -0.662 31.863 32.500 0.043 0.000 0.714 322 K HN 0.394 nan 8.250 nan 0.000 0.452 323 E N -0.753 119.495 120.200 0.080 0.000 2.734 323 E HA 0.129 4.477 4.350 -0.002 0.000 0.211 323 E C 1.026 177.705 176.600 0.132 0.000 0.991 323 E CA -0.110 56.357 56.400 0.111 0.000 1.065 323 E CB -0.114 29.659 29.700 0.123 0.000 1.047 323 E HN 0.371 nan 8.360 nan 0.000 0.470 324 I N 1.183 121.827 120.570 0.123 0.000 3.030 324 I HA 0.015 4.183 4.170 -0.002 0.000 0.270 324 I C 1.657 177.948 176.117 0.291 0.000 1.211 324 I CA 0.939 62.345 61.300 0.175 0.000 1.479 324 I CB 0.167 38.218 38.000 0.085 0.000 1.105 324 I HN 0.008 nan 8.210 nan 0.000 0.447 325 E N -0.154 120.165 120.200 0.198 0.000 2.409 325 E HA -0.009 4.339 4.350 -0.002 0.000 0.198 325 E C -0.071 176.712 176.600 0.305 0.000 1.024 325 E CA 0.307 56.847 56.400 0.235 0.000 0.861 325 E CB 0.198 29.970 29.700 0.121 0.000 0.788 325 E HN 0.231 nan 8.360 nan 0.000 0.521 326 V N 1.877 121.874 119.914 0.138 0.000 2.487 326 V HA 0.251 4.369 4.120 -0.002 0.000 0.298 326 V C -0.701 175.092 176.094 -0.502 0.000 1.028 326 V CA -0.872 61.315 62.300 -0.189 0.000 0.860 326 V CB 1.884 33.491 31.823 -0.360 0.000 0.991 326 V HN 0.013 nan 8.190 nan 0.000 0.427 327 L N 6.132 126.873 121.223 -0.802 0.000 2.305 327 L HA 0.634 4.972 4.340 -0.002 0.000 0.284 327 L C -1.212 175.241 176.870 -0.695 0.000 1.013 327 L CA -0.035 54.271 54.840 -0.891 0.000 0.819 327 L CB 0.973 42.102 42.059 -1.549 0.000 1.227 327 L HN 0.555 nan 8.230 nan 0.000 0.417 328 Y N 5.634 125.786 120.300 -0.246 0.000 2.341 328 Y HA 0.626 5.174 4.550 -0.002 0.000 0.337 328 Y C -0.405 175.393 175.900 -0.170 0.000 1.014 328 Y CA -0.745 57.234 58.100 -0.201 0.000 1.111 328 Y CB 1.293 39.671 38.460 -0.137 0.000 1.194 328 Y HN 0.363 nan 8.280 nan 0.000 0.462 329 I N 3.320 123.857 120.570 -0.054 0.000 2.420 329 I HA 0.582 4.751 4.170 -0.002 0.000 0.282 329 I C 0.235 176.320 176.117 -0.053 0.000 1.019 329 I CA -0.511 60.755 61.300 -0.057 0.000 1.130 329 I CB 1.078 39.005 38.000 -0.122 0.000 1.262 329 I HN 0.712 nan 8.210 nan 0.000 0.454 330 R N 3.454 123.941 120.500 -0.023 0.000 2.598 330 R HA 0.757 5.096 4.340 -0.002 0.000 0.279 330 R C 0.753 177.039 176.300 -0.024 0.000 0.984 330 R CA -0.108 55.974 56.100 -0.031 0.000 0.999 330 R CB -0.325 29.956 30.300 -0.031 0.000 1.114 330 R HN 1.278 nan 8.270 nan 0.000 0.493 331 N N -0.151 118.532 118.700 -0.028 0.000 2.714 331 N HA -0.047 4.691 4.740 -0.002 0.000 0.253 331 N C 0.566 176.070 175.510 -0.011 0.000 1.024 331 N CA 1.112 54.153 53.050 -0.016 0.000 0.726 331 N CB -2.507 35.977 38.487 -0.006 0.000 0.908 331 N HN 2.155 nan 8.380 nan 0.000 0.542 332 V N -1.830 118.066 119.914 -0.031 0.000 2.720 332 V HA 0.560 4.678 4.120 -0.002 0.000 0.307 332 V C 1.170 177.254 176.094 -0.017 0.000 1.071 332 V CA 0.453 62.734 62.300 -0.032 0.000 1.199 332 V CB 0.382 32.160 31.823 -0.076 0.000 0.900 332 V HN 1.425 nan 8.190 nan 0.000 0.494 333 T N 0.883 115.446 114.554 0.016 0.000 2.938 333 T HA 0.586 4.935 4.350 -0.002 0.000 0.285 333 T C 0.339 175.078 174.700 0.065 0.000 1.028 333 T CA -0.467 61.676 62.100 0.071 0.000 1.005 333 T CB 1.296 70.224 68.868 0.100 0.000 1.157 333 T HN 0.339 nan 8.240 nan 0.000 0.550 334 F N 0.741 120.721 119.950 0.050 0.000 2.451 334 F HA 0.156 4.682 4.527 -0.002 0.000 0.299 334 F C 2.917 178.759 175.800 0.070 0.000 1.101 334 F CA 1.529 59.566 58.000 0.062 0.000 1.436 334 F CB -0.632 38.401 39.000 0.054 0.000 1.074 334 F HN 0.903 nan 8.300 nan 0.000 0.553 335 E N -0.306 120.018 120.200 0.208 0.000 2.274 335 E HA -0.155 4.193 4.350 -0.002 0.000 0.194 335 E C 1.604 178.273 176.600 0.116 0.000 0.996 335 E CA 1.501 57.986 56.400 0.142 0.000 0.840 335 E CB -0.683 29.080 29.700 0.105 0.000 0.772 335 E HN 0.354 nan 8.360 nan 0.000 0.491 336 D N 0.038 120.507 120.400 0.115 0.000 2.317 336 D HA 0.147 4.786 4.640 -0.002 0.000 0.211 336 D C 1.053 177.477 176.300 0.208 0.000 0.966 336 D CA 0.801 54.897 54.000 0.159 0.000 0.876 336 D CB -0.129 40.743 40.800 0.121 0.000 0.927 336 D HN 0.522 nan 8.370 nan 0.000 0.519 337 A N 0.401 123.301 122.820 0.134 0.000 2.483 337 A HA 0.487 4.805 4.320 -0.002 0.000 0.238 337 A C 1.033 178.683 177.584 0.110 0.000 1.070 337 A CA 0.862 52.988 52.037 0.148 0.000 0.770 337 A CB 0.306 19.395 19.000 0.148 0.000 1.008 337 A HN 0.311 nan 8.150 nan 0.000 0.497 338 G N 0.165 108.955 108.800 -0.017 0.000 2.325 338 G HA2 0.259 4.218 3.960 -0.002 0.000 0.285 338 G HA3 0.259 4.218 3.960 -0.002 0.000 0.285 338 G C -0.807 173.475 174.900 -1.030 0.000 1.303 338 G CA -0.222 44.585 45.100 -0.489 0.000 0.970 338 G HN 0.989 nan 8.290 nan 0.000 0.490 339 E N -0.272 119.192 120.200 -1.228 0.000 2.229 339 E HA 0.571 4.920 4.350 -0.002 0.000 0.283 339 E C -1.147 175.157 176.600 -0.493 0.000 1.030 339 E CA -0.494 55.317 56.400 -0.982 0.000 0.836 339 E CB 0.526 29.584 29.700 -1.070 0.000 1.068 339 E HN 0.375 nan 8.360 nan 0.000 0.401 340 Y N 2.045 122.112 120.300 -0.388 0.000 2.377 340 Y HA 0.347 4.896 4.550 -0.003 0.000 0.339 340 Y C 0.026 175.866 175.900 -0.099 0.000 1.011 340 Y CA -0.602 57.334 58.100 -0.272 0.000 1.093 340 Y CB 2.407 40.449 38.460 -0.697 0.000 1.201 340 Y HN 0.339 nan 8.280 nan 0.000 0.455 341 T N 2.296 116.945 114.554 0.158 0.000 2.848 341 T HA 0.265 4.614 4.350 -0.002 0.000 0.285 341 T C -1.284 173.411 174.700 -0.009 0.000 0.995 341 T CA -0.564 61.611 62.100 0.125 0.000 0.970 341 T CB 0.990 69.932 68.868 0.123 0.000 0.976 341 T HN 0.757 nan 8.240 nan 0.000 0.441 342 C N 5.640 124.802 119.300 -0.230 0.000 2.255 342 C HA 0.771 5.230 4.460 -0.002 0.000 0.326 342 C C -0.135 174.672 174.990 -0.305 0.000 1.258 342 C CA -0.745 57.844 59.018 -0.716 0.000 1.676 342 C CB -1.663 25.486 27.740 -0.985 0.000 2.314 342 C HN 0.916 nan 8.230 nan 0.000 0.509 343 L N 6.692 127.748 121.223 -0.278 0.000 2.305 343 L HA 0.754 5.092 4.340 -0.002 0.000 0.284 343 L C 0.024 176.814 176.870 -0.134 0.000 1.013 343 L CA 0.043 54.826 54.840 -0.095 0.000 0.819 343 L CB 1.281 43.300 42.059 -0.066 0.000 1.227 343 L HN 0.854 nan 8.230 nan 0.000 0.417 344 A N 3.690 126.460 122.820 -0.084 0.000 2.318 344 A HA 0.862 5.181 4.320 -0.002 0.000 0.317 344 A C -0.305 177.268 177.584 -0.017 0.000 1.159 344 A CA -0.142 51.842 52.037 -0.089 0.000 0.799 344 A CB 1.380 20.302 19.000 -0.130 0.000 1.194 344 A HN 0.779 nan 8.150 nan 0.000 0.479 345 G N 1.558 110.366 108.800 0.013 0.000 2.571 345 G HA2 0.603 4.562 3.960 -0.002 0.000 0.304 345 G HA3 0.603 4.562 3.960 -0.002 0.000 0.304 345 G C -1.003 173.914 174.900 0.029 0.000 1.314 345 G CA -0.679 44.440 45.100 0.032 0.000 0.975 345 G HN 1.061 nan 8.290 nan 0.000 0.485 346 N N -1.865 116.841 118.700 0.011 0.000 3.102 346 N HA 0.380 5.119 4.740 -0.002 0.000 0.299 346 N C 1.236 176.743 175.510 -0.006 0.000 1.482 346 N CA -0.089 52.961 53.050 0.000 0.000 0.785 346 N CB 0.879 39.356 38.487 -0.017 0.000 1.680 346 N HN 0.434 nan 8.380 nan 0.000 0.594 347 S N -0.750 114.943 115.700 -0.012 0.000 2.419 347 S HA -0.141 4.327 4.470 -0.002 0.000 0.235 347 S C 1.386 175.975 174.600 -0.018 0.000 1.019 347 S CA 1.016 59.207 58.200 -0.016 0.000 0.982 347 S CB -0.744 62.446 63.200 -0.017 0.000 0.789 347 S HN 0.505 nan 8.310 nan 0.000 0.490 348 I N 1.372 121.931 120.570 -0.019 0.000 2.400 348 I HA 0.367 4.536 4.170 -0.002 0.000 0.248 348 I C 1.530 177.630 176.117 -0.029 0.000 1.109 348 I CA 1.019 62.302 61.300 -0.029 0.000 1.425 348 I CB -0.453 37.524 38.000 -0.039 0.000 1.094 348 I HN 0.564 nan 8.210 nan 0.000 0.425 349 G N -0.409 108.382 108.800 -0.015 0.000 2.490 349 G HA2 0.608 4.567 3.960 -0.002 0.000 0.308 349 G HA3 0.608 4.567 3.960 -0.002 0.000 0.308 349 G C -1.676 173.234 174.900 0.017 0.000 1.286 349 G CA -0.598 44.500 45.100 -0.004 0.000 0.825 349 G HN -0.095 nan 8.290 nan 0.000 0.479 350 I N 0.622 121.214 120.570 0.035 0.000 2.545 350 I HA 0.583 4.752 4.170 -0.002 0.000 0.292 350 I C -0.379 175.784 176.117 0.076 0.000 1.040 350 I CA -0.625 60.715 61.300 0.066 0.000 1.068 350 I CB 2.373 40.430 38.000 0.096 0.000 1.251 350 I HN 0.361 nan 8.210 nan 0.000 0.424 351 S N 5.261 120.995 115.700 0.057 0.000 2.548 351 S HA 0.840 5.308 4.470 -0.002 0.000 0.286 351 S C -1.051 173.570 174.600 0.034 0.000 1.098 351 S CA -0.588 57.592 58.200 -0.033 0.000 0.930 351 S CB 2.076 65.219 63.200 -0.096 0.000 1.070 351 S HN 0.494 nan 8.310 nan 0.000 0.480 352 F N -0.751 119.174 119.950 -0.041 0.000 2.665 352 F HA 0.635 5.160 4.527 -0.002 0.000 0.308 352 F C -1.108 174.773 175.800 0.135 0.000 1.112 352 F CA -0.840 57.135 58.000 -0.042 0.000 0.972 352 F CB 0.919 39.912 39.000 -0.013 0.000 1.295 352 F HN 0.613 nan 8.300 nan 0.000 0.440 353 H N 0.609 119.755 119.070 0.126 0.000 2.637 353 H HA 0.751 5.305 4.556 -0.003 0.000 0.363 353 H C -1.094 174.323 175.328 0.149 0.000 1.131 353 H CA -1.292 54.807 56.048 0.084 0.000 1.183 353 H CB 2.426 32.199 29.762 0.017 0.000 1.637 353 H HN 0.781 nan 8.280 nan 0.000 0.531 354 S N 0.958 116.812 115.700 0.257 0.000 2.566 354 S HA 0.787 5.255 4.470 -0.002 0.000 0.298 354 S C -0.806 173.877 174.600 0.138 0.000 1.083 354 S CA -0.754 57.548 58.200 0.171 0.000 0.978 354 S CB 2.079 65.362 63.200 0.137 0.000 1.073 354 S HN 0.746 nan 8.310 nan 0.000 0.491 355 A N 1.404 124.274 122.820 0.083 0.000 2.515 355 A HA 0.788 5.107 4.320 -0.002 0.000 0.296 355 A C -2.008 175.666 177.584 0.149 0.000 1.094 355 A CA -0.642 51.476 52.037 0.134 0.000 0.718 355 A CB 1.243 20.309 19.000 0.111 0.000 1.307 355 A HN 0.767 nan 8.150 nan 0.000 0.408 356 W N 1.720 123.100 121.300 0.133 0.000 2.632 356 W HA 0.578 5.236 4.660 -0.003 0.000 0.328 356 W C -1.841 174.828 176.519 0.251 0.000 1.044 356 W CA -0.714 56.731 57.345 0.167 0.000 1.225 356 W CB 1.864 31.386 29.460 0.103 0.000 1.396 356 W HN 0.618 nan 8.180 nan 0.000 0.499 357 L N 5.853 127.283 121.223 0.346 0.000 2.287 357 L HA 0.452 4.790 4.340 -0.002 0.000 0.287 357 L C 0.132 177.202 176.870 0.334 0.000 1.022 357 L CA 0.020 55.056 54.840 0.327 0.000 0.814 357 L CB 1.336 43.532 42.059 0.228 0.000 1.217 357 L HN 0.347 nan 8.230 nan 0.000 0.420 358 T N 2.502 117.197 114.554 0.235 0.000 2.794 358 T HA 0.725 5.074 4.350 -0.002 0.000 0.280 358 T C -0.444 174.250 174.700 -0.009 0.000 0.987 358 T CA -0.716 61.481 62.100 0.161 0.000 0.993 358 T CB 1.275 70.224 68.868 0.135 0.000 0.939 358 T HN 0.350 nan 8.240 nan 0.000 0.449 359 V N 4.943 124.777 119.914 -0.133 0.000 2.409 359 V HA 0.470 4.588 4.120 -0.002 0.000 0.291 359 V C -0.088 175.718 176.094 -0.479 0.000 1.020 359 V CA -0.887 61.166 62.300 -0.412 0.000 0.848 359 V CB 1.122 32.494 31.823 -0.751 0.000 0.990 359 V HN 0.848 nan 8.190 nan 0.000 0.430 360 L N 6.066 127.138 121.223 -0.252 0.000 2.331 360 L HA 0.591 4.929 4.340 -0.002 0.000 0.275 360 L C -2.294 174.634 176.870 0.098 0.000 1.022 360 L CA -1.938 52.894 54.840 -0.014 0.000 0.812 360 L CB 1.684 43.753 42.059 0.017 0.000 1.257 360 L HN 0.380 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 63.273 63.100 0.288 0.000 0.800 361 P CB 0.000 31.825 31.700 0.208 0.000 0.726