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 1yq5_1_B DATA FIRST_RESID 197 DATA SEQUENCE GGVTDALSLX YSTSTGGPAS IAANALTDFD LSGALTVNSV GTGLTKSAAG DATA SEQUENCE IQLAAGKSGL YQITXTVKNN TVTTGNYLLR VKYGSSDFVV ACPASSLTAG DATA SEQUENCE GTISLLIYCN VLGVVSLDVL KFSLCNDGAA LSNYIINITA AKIN 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 197 G HA2 0.000 nan 3.960 nan 0.000 0.244 197 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 197 G C 0.000 174.889 174.900 -0.018 0.000 0.946 197 G CA 0.000 45.091 45.100 -0.015 0.000 0.502 198 G N -1.631 107.157 108.800 -0.021 0.000 2.631 198 G HA2 0.447 4.408 3.960 0.002 0.000 0.504 198 G HA3 0.447 4.408 3.960 0.002 0.000 0.504 198 G C -0.085 174.797 174.900 -0.031 0.000 1.306 198 G CA 0.148 45.235 45.100 -0.023 0.000 0.897 198 G HN 2.262 nan 8.290 nan 0.000 0.520 199 V N -2.996 116.898 119.914 -0.034 0.000 2.881 199 V HA 0.881 5.002 4.120 0.002 0.000 0.316 199 V C 1.521 177.590 176.094 -0.042 0.000 1.070 199 V CA 0.862 63.132 62.300 -0.050 0.000 0.976 199 V CB 1.284 33.071 31.823 -0.060 0.000 1.038 199 V HN 2.129 nan 8.190 nan 0.000 0.446 200 T N -0.800 113.722 114.554 -0.054 0.000 2.942 200 T HA 0.136 4.487 4.350 0.002 0.000 0.265 200 T C 0.174 174.858 174.700 -0.025 0.000 1.062 200 T CA 1.165 63.242 62.100 -0.037 0.000 1.139 200 T CB -0.489 68.354 68.868 -0.042 0.000 0.883 200 T HN 0.843 nan 8.240 nan 0.000 0.468 201 D N 0.006 120.386 120.400 -0.034 0.000 2.857 201 D HA 0.745 5.386 4.640 0.002 0.000 0.227 201 D C -1.152 175.152 176.300 0.006 0.000 1.192 201 D CA -0.444 53.556 54.000 -0.000 0.000 0.857 201 D CB 2.087 42.906 40.800 0.032 0.000 1.645 201 D HN 0.516 nan 8.370 nan 0.000 0.482 202 A N 1.116 123.951 122.820 0.024 0.000 2.608 202 A HA 0.742 5.063 4.320 0.002 0.000 0.292 202 A C -2.237 175.364 177.584 0.029 0.000 1.066 202 A CA -0.610 51.444 52.037 0.029 0.000 0.676 202 A CB 1.408 20.413 19.000 0.007 0.000 1.277 202 A HN 0.499 nan 8.150 nan 0.000 0.413 203 L N 0.605 121.844 121.223 0.028 0.000 2.543 203 L HA 0.793 5.134 4.340 0.002 0.000 0.265 203 L C -0.715 176.149 176.870 -0.010 0.000 0.945 203 L CA 0.181 55.027 54.840 0.010 0.000 0.869 203 L CB 2.103 44.171 42.059 0.015 0.000 1.294 203 L HN 0.899 nan 8.230 nan 0.000 0.405 204 S N 5.068 120.757 115.700 -0.019 0.000 2.519 204 S HA 0.892 5.363 4.470 0.002 0.000 0.309 204 S C -0.895 173.683 174.600 -0.038 0.000 1.100 204 S CA -0.488 57.694 58.200 -0.031 0.000 1.059 204 S CB 0.559 63.749 63.200 -0.018 0.000 1.008 204 S HN 0.610 nan 8.310 nan 0.000 0.478 208 S N 0.726 116.296 115.700 -0.217 0.000 2.688 208 S HA 0.412 4.883 4.470 0.002 0.000 0.275 208 S C 0.518 174.802 174.600 -0.527 0.000 1.175 208 S CA -0.184 57.766 58.200 -0.417 0.000 0.818 208 S CB 1.233 64.245 63.200 -0.314 0.000 1.157 208 S HN 0.923 nan 8.310 nan 0.000 0.482 209 T N -0.936 113.223 114.554 -0.658 0.000 2.962 209 T HA 0.001 4.352 4.350 0.002 0.000 0.270 209 T C 1.487 176.040 174.700 -0.245 0.000 1.088 209 T CA 1.583 63.448 62.100 -0.393 0.000 1.127 209 T CB -0.752 67.905 68.868 -0.351 0.000 0.883 209 T HN 0.462 nan 8.240 nan 0.000 0.493 210 S N 1.467 117.028 115.700 -0.231 0.000 2.503 210 S HA 0.101 4.572 4.470 0.002 0.000 0.217 210 S C 1.226 175.757 174.600 -0.114 0.000 0.999 210 S CA 0.611 58.725 58.200 -0.144 0.000 0.914 210 S CB 0.124 63.250 63.200 -0.123 0.000 0.782 210 S HN 0.864 nan 8.310 nan 0.000 0.520 211 T N -1.365 113.105 114.554 -0.139 0.000 3.466 211 T HA 0.597 4.948 4.350 0.002 0.000 0.297 211 T C 0.898 175.561 174.700 -0.062 0.000 1.640 211 T CA 0.067 62.123 62.100 -0.072 0.000 1.631 211 T CB 0.383 69.234 68.868 -0.029 0.000 0.928 211 T HN 0.303 nan 8.240 nan 0.000 0.688 212 G N 0.694 109.451 108.800 -0.073 0.000 2.199 212 G HA2 -0.114 3.847 3.960 0.002 0.000 0.254 212 G HA3 -0.114 3.847 3.960 0.002 0.000 0.254 212 G C 0.525 175.330 174.900 -0.159 0.000 0.982 212 G CA -0.201 44.895 45.100 -0.006 0.000 0.632 212 G HN 1.199 nan 8.290 nan 0.000 0.529 213 G N 0.437 108.882 108.800 -0.592 0.000 2.528 213 G HA2 0.692 4.653 3.960 0.002 0.000 0.289 213 G HA3 0.692 4.653 3.960 0.002 0.000 0.289 213 G C -1.692 173.091 174.900 -0.196 0.000 1.192 213 G CA -0.539 44.106 45.100 -0.758 0.000 0.921 213 G HN 0.275 nan 8.290 nan 0.000 0.512 214 P HA 0.156 nan 4.420 nan 0.000 0.269 214 P C 0.769 178.113 177.300 0.073 0.000 1.209 214 P CA 0.192 63.316 63.100 0.039 0.000 0.776 214 P CB 1.381 33.132 31.700 0.085 0.000 0.876 215 A N 2.496 125.340 122.820 0.041 0.000 1.978 215 A HA -0.080 4.241 4.320 0.002 0.000 0.220 215 A C 1.225 178.857 177.584 0.081 0.000 1.170 215 A CA 1.659 53.714 52.037 0.029 0.000 0.636 215 A CB -0.516 18.492 19.000 0.013 0.000 0.810 215 A HN 0.611 nan 8.150 nan 0.000 0.448 216 S N -1.209 114.553 115.700 0.103 0.000 2.649 216 S HA 0.530 5.001 4.470 0.002 0.000 0.274 216 S C -0.944 173.719 174.600 0.105 0.000 1.176 216 S CA -0.672 57.599 58.200 0.119 0.000 0.988 216 S CB 0.473 63.718 63.200 0.074 0.000 1.071 216 S HN 0.247 nan 8.310 nan 0.000 0.478 217 I N 4.433 125.063 120.570 0.101 0.000 2.379 217 I HA 0.344 4.515 4.170 0.002 0.000 0.290 217 I C 1.066 177.221 176.117 0.062 0.000 1.063 217 I CA -0.459 60.883 61.300 0.070 0.000 1.351 217 I CB 0.953 38.953 38.000 -0.000 0.000 1.410 217 I HN 0.790 nan 8.210 nan 0.000 0.505 218 A N 5.565 128.421 122.820 0.059 0.000 2.555 218 A HA 0.441 4.762 4.320 0.002 0.000 0.233 218 A C 0.602 178.197 177.584 0.019 0.000 1.060 218 A CA -0.114 51.945 52.037 0.036 0.000 0.759 218 A CB 0.193 19.212 19.000 0.031 0.000 0.995 218 A HN 0.846 nan 8.150 nan 0.000 0.506 219 A N 1.667 124.489 122.820 0.004 0.000 2.351 219 A HA 0.463 4.784 4.320 0.002 0.000 0.257 219 A C 0.906 178.479 177.584 -0.019 0.000 1.087 219 A CA 0.227 52.254 52.037 -0.016 0.000 0.798 219 A CB -0.283 18.704 19.000 -0.022 0.000 1.033 219 A HN 1.374 nan 8.150 nan 0.000 0.488 220 N N -1.175 117.506 118.700 -0.032 0.000 2.699 220 N HA -0.157 4.584 4.740 0.002 0.000 0.256 220 N C -0.244 175.253 175.510 -0.021 0.000 0.993 220 N CA 0.396 53.429 53.050 -0.029 0.000 0.759 220 N CB -0.716 37.755 38.487 -0.026 0.000 0.906 220 N HN 1.340 nan 8.380 nan 0.000 0.541 221 A N 0.747 123.555 122.820 -0.020 0.000 2.604 221 A HA 0.657 4.978 4.320 0.002 0.000 0.295 221 A C -1.002 176.562 177.584 -0.033 0.000 1.067 221 A CA -0.565 51.459 52.037 -0.022 0.000 0.683 221 A CB 1.398 20.392 19.000 -0.011 0.000 1.281 221 A HN 0.180 nan 8.150 nan 0.000 0.407 222 L N 2.092 123.284 121.223 -0.051 0.000 2.366 222 L HA 0.435 4.776 4.340 0.002 0.000 0.266 222 L C -0.490 176.318 176.870 -0.105 0.000 1.010 222 L CA -0.224 54.561 54.840 -0.093 0.000 0.879 222 L CB 1.756 43.757 42.059 -0.098 0.000 1.228 222 L HN 0.731 nan 8.230 nan 0.000 0.439 223 T N 0.642 115.133 114.554 -0.106 0.000 2.758 223 T HA 0.225 4.575 4.350 0.002 0.000 0.285 223 T C -0.259 174.349 174.700 -0.153 0.000 0.981 223 T CA -0.682 61.375 62.100 -0.071 0.000 0.965 223 T CB 1.078 69.955 68.868 0.014 0.000 0.927 223 T HN 0.292 nan 8.240 nan 0.000 0.448 224 D N 2.285 122.608 120.400 -0.129 0.000 2.506 224 D HA 0.036 4.677 4.640 0.002 0.000 0.234 224 D C 0.104 176.419 176.300 0.025 0.000 1.143 224 D CA 0.565 54.477 54.000 -0.146 0.000 0.871 224 D CB 0.465 41.225 40.800 -0.067 0.000 1.190 224 D HN 0.451 nan 8.370 nan 0.000 0.459 225 F N 0.873 120.868 119.950 0.075 0.000 2.412 225 F HA 0.018 4.545 4.527 0.001 0.000 0.348 225 F C 1.431 177.257 175.800 0.044 0.000 1.102 225 F CA -0.818 57.225 58.000 0.072 0.000 1.196 225 F CB 0.808 39.767 39.000 -0.067 0.000 1.144 225 F HN 0.110 nan 8.300 nan 0.000 0.541 226 D N 5.000 125.596 120.400 0.326 0.000 2.339 226 D HA 0.139 4.780 4.640 0.002 0.000 0.241 226 D C 0.213 176.612 176.300 0.164 0.000 1.183 226 D CA -0.014 54.106 54.000 0.201 0.000 0.859 226 D CB 0.879 41.793 40.800 0.191 0.000 1.067 226 D HN 0.527 nan 8.370 nan 0.000 0.484 227 L N 3.144 124.398 121.223 0.051 0.000 2.653 227 L HA -0.001 4.340 4.340 0.002 0.000 0.231 227 L C 2.250 179.148 176.870 0.046 0.000 1.153 227 L CA -0.098 54.717 54.840 -0.041 0.000 0.933 227 L CB -0.096 41.875 42.059 -0.146 0.000 1.175 227 L HN 0.349 nan 8.230 nan 0.000 0.473 228 S N -0.086 115.661 115.700 0.078 0.000 2.383 228 S HA -0.142 4.329 4.470 0.002 0.000 0.229 228 S C 1.775 176.418 174.600 0.071 0.000 1.030 228 S CA 1.284 59.523 58.200 0.065 0.000 1.002 228 S CB -0.561 62.677 63.200 0.063 0.000 0.829 228 S HN 0.441 nan 8.310 nan 0.000 0.467 229 G N 0.726 109.590 108.800 0.106 0.000 3.189 229 G HA2 0.572 4.532 3.960 0.002 0.000 0.225 229 G HA3 0.572 4.532 3.960 0.002 0.000 0.225 229 G C 0.319 175.286 174.900 0.111 0.000 1.159 229 G CA 0.062 45.216 45.100 0.090 0.000 0.763 229 G HN 0.796 nan 8.290 nan 0.000 0.549 230 A N 0.175 123.085 122.820 0.149 0.000 2.425 230 A HA 0.532 4.853 4.320 0.002 0.000 0.242 230 A C -0.095 177.533 177.584 0.073 0.000 1.077 230 A CA -0.367 51.770 52.037 0.166 0.000 0.781 230 A CB 0.571 19.636 19.000 0.109 0.000 1.020 230 A HN 0.500 nan 8.150 nan 0.000 0.494 231 L N 1.772 123.031 121.223 0.060 0.000 2.313 231 L HA 0.380 4.721 4.340 0.002 0.000 0.282 231 L C 0.306 177.185 176.870 0.014 0.000 1.092 231 L CA 0.567 55.422 54.840 0.026 0.000 0.831 231 L CB 0.686 42.754 42.059 0.014 0.000 1.159 231 L HN 0.612 nan 8.230 nan 0.000 0.442 232 T N 5.395 119.953 114.554 0.007 0.000 2.727 232 T HA 0.180 4.531 4.350 0.002 0.000 0.295 232 T C 1.427 176.126 174.700 -0.002 0.000 0.915 232 T CA -0.376 61.724 62.100 0.000 0.000 1.066 232 T CB 0.837 69.706 68.868 0.002 0.000 0.891 232 T HN 0.517 nan 8.240 nan 0.000 0.516 233 V N 3.245 123.156 119.914 -0.005 0.000 2.535 233 V HA 0.112 4.233 4.120 0.002 0.000 0.246 233 V C 0.925 177.016 176.094 -0.005 0.000 1.045 233 V CA 0.773 63.070 62.300 -0.005 0.000 1.058 233 V CB -0.333 31.485 31.823 -0.007 0.000 0.689 233 V HN 0.853 nan 8.190 nan 0.000 0.461 234 N N -1.139 117.558 118.700 -0.005 0.000 2.446 234 N HA 0.385 5.126 4.740 0.002 0.000 0.272 234 N C -1.323 174.186 175.510 -0.002 0.000 1.127 234 N CA -0.027 53.021 53.050 -0.004 0.000 0.896 234 N CB 2.222 40.706 38.487 -0.004 0.000 1.658 234 N HN -0.004 nan 8.380 nan 0.000 0.483 235 S N 1.748 117.449 115.700 0.001 0.000 2.547 235 S HA 0.772 5.243 4.470 0.002 0.000 0.281 235 S C -1.842 172.761 174.600 0.005 0.000 1.118 235 S CA -0.437 57.766 58.200 0.005 0.000 0.947 235 S CB 0.939 64.143 63.200 0.006 0.000 1.053 235 S HN 0.329 nan 8.310 nan 0.000 0.482 236 V N 4.039 123.958 119.914 0.008 0.000 2.577 236 V HA 0.833 4.954 4.120 0.002 0.000 0.303 236 V C 0.875 176.974 176.094 0.009 0.000 1.042 236 V CA 0.356 62.659 62.300 0.005 0.000 0.872 236 V CB 0.668 32.491 31.823 -0.001 0.000 0.998 236 V HN 1.502 nan 8.190 nan 0.000 0.423 237 G N 4.490 113.295 108.800 0.007 0.000 2.645 237 G HA2 -0.160 3.801 3.960 0.002 0.000 0.246 237 G HA3 -0.160 3.801 3.960 0.002 0.000 0.246 237 G C 0.455 175.365 174.900 0.017 0.000 1.322 237 G CA 0.536 45.642 45.100 0.010 0.000 0.898 237 G HN 1.708 nan 8.290 nan 0.000 0.573 238 T N -3.701 110.866 114.554 0.022 0.000 3.144 238 T HA 0.502 4.853 4.350 0.002 0.000 0.290 238 T C 1.949 176.670 174.700 0.036 0.000 0.966 238 T CA 1.002 63.117 62.100 0.026 0.000 0.907 238 T CB 0.780 69.661 68.868 0.021 0.000 1.152 238 T HN 1.816 nan 8.240 nan 0.000 0.532 239 G N 1.557 110.385 108.800 0.046 0.000 2.534 239 G HA2 0.303 4.264 3.960 0.002 0.000 0.217 239 G HA3 0.303 4.264 3.960 0.002 0.000 0.217 239 G C 0.332 175.281 174.900 0.081 0.000 1.128 239 G CA 0.184 45.324 45.100 0.066 0.000 0.784 239 G HN 0.541 nan 8.290 nan 0.000 0.542 240 L N 1.710 122.977 121.223 0.075 0.000 2.343 240 L HA 0.477 4.818 4.340 0.002 0.000 0.278 240 L C -0.494 176.405 176.870 0.049 0.000 0.996 240 L CA -0.637 54.247 54.840 0.074 0.000 0.831 240 L CB 2.319 44.439 42.059 0.101 0.000 1.232 240 L HN 0.060 nan 8.230 nan 0.000 0.413 241 T N -0.796 113.784 114.554 0.044 0.000 2.900 241 T HA 0.466 4.817 4.350 0.002 0.000 0.295 241 T C -0.628 174.091 174.700 0.032 0.000 1.044 241 T CA -1.127 60.992 62.100 0.033 0.000 0.995 241 T CB 2.017 70.903 68.868 0.030 0.000 1.072 241 T HN 0.525 nan 8.240 nan 0.000 0.473 242 K N 1.112 121.524 120.400 0.021 0.000 2.237 242 K HA 0.658 4.979 4.320 0.002 0.000 0.270 242 K C -0.124 176.494 176.600 0.029 0.000 1.015 242 K CA -0.520 55.777 56.287 0.017 0.000 0.949 242 K CB 0.789 33.288 32.500 -0.001 0.000 0.976 242 K HN 0.889 nan 8.250 nan 0.000 0.472 243 S N 0.124 115.846 115.700 0.036 0.000 2.672 243 S HA 0.473 4.944 4.470 0.002 0.000 0.271 243 S C 0.482 175.113 174.600 0.053 0.000 1.171 243 S CA -0.502 57.723 58.200 0.042 0.000 0.817 243 S CB 1.035 64.260 63.200 0.042 0.000 1.150 243 S HN 0.680 nan 8.310 nan 0.000 0.478 244 A N 0.223 123.076 122.820 0.055 0.000 2.121 244 A HA 0.403 4.724 4.320 0.002 0.000 0.218 244 A C 2.008 179.635 177.584 0.073 0.000 1.154 244 A CA 1.630 53.708 52.037 0.068 0.000 0.679 244 A CB -1.285 17.750 19.000 0.059 0.000 0.795 244 A HN 1.468 nan 8.150 nan 0.000 0.458 245 A N -2.051 120.806 122.820 0.061 0.000 2.081 245 A HA 0.503 4.824 4.320 0.002 0.000 0.214 245 A C 1.449 179.083 177.584 0.083 0.000 1.158 245 A CA 1.572 53.643 52.037 0.057 0.000 0.724 245 A CB -0.256 18.763 19.000 0.032 0.000 0.826 245 A HN 1.618 nan 8.150 nan 0.000 0.463 246 G N -1.175 107.688 108.800 0.104 0.000 2.350 246 G HA2 0.171 4.132 3.960 0.002 0.000 0.085 246 G HA3 0.171 4.132 3.960 0.002 0.000 0.085 246 G C -1.100 173.893 174.900 0.155 0.000 1.159 246 G CA -0.285 44.922 45.100 0.180 0.000 1.146 246 G HN 0.304 nan 8.290 nan 0.000 0.449 247 I N 2.353 123.058 120.570 0.224 0.000 2.382 247 I HA 0.318 4.488 4.170 0.002 0.000 0.285 247 I C -0.283 175.901 176.117 0.111 0.000 1.007 247 I CA -0.716 60.678 61.300 0.155 0.000 1.142 247 I CB 1.759 39.881 38.000 0.203 0.000 1.289 247 I HN 0.267 nan 8.210 nan 0.000 0.453 248 Q N 5.742 125.585 119.800 0.072 0.000 2.314 248 Q HA 0.382 4.722 4.340 0.002 0.000 0.258 248 Q C -0.838 175.187 176.000 0.043 0.000 0.954 248 Q CA -0.552 55.284 55.803 0.055 0.000 0.890 248 Q CB 1.991 30.755 28.738 0.043 0.000 1.210 248 Q HN 0.407 nan 8.270 nan 0.000 0.410 249 L N 1.690 122.936 121.223 0.038 0.000 2.287 249 L HA 0.405 4.746 4.340 0.002 0.000 0.287 249 L C 0.148 177.043 176.870 0.041 0.000 1.022 249 L CA -0.240 54.608 54.840 0.014 0.000 0.814 249 L CB 1.364 43.389 42.059 -0.056 0.000 1.217 249 L HN 0.692 nan 8.230 nan 0.000 0.420 250 A N 2.997 125.847 122.820 0.050 0.000 2.425 250 A HA 0.650 4.971 4.320 0.002 0.000 0.242 250 A C 0.557 178.169 177.584 0.047 0.000 1.077 250 A CA 0.000 52.065 52.037 0.045 0.000 0.781 250 A CB 0.123 19.149 19.000 0.044 0.000 1.020 250 A HN 0.874 nan 8.150 nan 0.000 0.494 251 A N 0.390 123.233 122.820 0.039 0.000 2.561 251 A HA 0.460 4.781 4.320 0.002 0.000 0.234 251 A C 1.644 179.253 177.584 0.041 0.000 1.055 251 A CA 0.886 52.946 52.037 0.038 0.000 0.756 251 A CB -0.813 18.205 19.000 0.030 0.000 0.986 251 A HN 2.783 nan 8.150 nan 0.000 0.505 252 G N 1.294 110.120 108.800 0.044 0.000 2.159 252 G HA2 -0.213 3.748 3.960 0.002 0.000 0.256 252 G HA3 -0.213 3.748 3.960 0.002 0.000 0.256 252 G C 0.497 175.427 174.900 0.051 0.000 0.977 252 G CA 0.569 45.695 45.100 0.044 0.000 0.652 252 G HN 0.700 nan 8.290 nan 0.000 0.531 253 K N 1.197 121.635 120.400 0.065 0.000 2.675 253 K HA 0.327 4.648 4.320 0.002 0.000 0.213 253 K C 0.830 177.498 176.600 0.113 0.000 1.074 253 K CA -0.018 56.326 56.287 0.094 0.000 1.172 253 K CB 0.437 33.019 32.500 0.137 0.000 0.927 253 K HN 0.347 nan 8.250 nan 0.000 0.471 254 S N 0.496 116.231 115.700 0.059 0.000 2.568 254 S HA 0.456 4.927 4.470 0.002 0.000 0.282 254 S C 0.801 175.387 174.600 -0.023 0.000 1.338 254 S CA 0.326 58.521 58.200 -0.008 0.000 1.045 254 S CB 1.048 64.273 63.200 0.042 0.000 0.873 254 S HN 0.642 nan 8.310 nan 0.000 0.516 255 G N 0.884 109.554 108.800 -0.217 0.000 2.345 255 G HA2 0.247 4.208 3.960 0.002 0.000 0.285 255 G HA3 0.247 4.208 3.960 0.002 0.000 0.285 255 G C -1.915 172.881 174.900 -0.172 0.000 1.297 255 G CA -1.111 43.914 45.100 -0.125 0.000 0.875 255 G HN 0.609 nan 8.290 nan 0.000 0.506 256 L N 0.315 121.476 121.223 -0.103 0.000 2.292 256 L HA 0.630 4.971 4.340 0.002 0.000 0.284 256 L C -0.953 175.757 176.870 -0.266 0.000 1.065 256 L CA -0.666 54.145 54.840 -0.048 0.000 0.806 256 L CB 1.134 43.196 42.059 0.004 0.000 1.175 256 L HN 0.501 nan 8.230 nan 0.000 0.431 257 Y N 1.246 121.468 120.300 -0.130 0.000 2.391 257 Y HA 0.363 4.914 4.550 0.002 0.000 0.341 257 Y C -0.081 175.759 175.900 -0.099 0.000 0.965 257 Y CA -0.852 57.175 58.100 -0.122 0.000 1.067 257 Y CB 2.011 40.367 38.460 -0.173 0.000 1.199 257 Y HN 0.418 nan 8.280 nan 0.000 0.450 258 Q N 3.659 123.483 119.800 0.040 0.000 2.303 258 Q HA 0.644 4.985 4.340 0.002 0.000 0.257 258 Q C -1.685 174.348 176.000 0.055 0.000 0.941 258 Q CA -0.047 55.766 55.803 0.017 0.000 0.931 258 Q CB 0.630 29.363 28.738 -0.009 0.000 1.215 258 Q HN 0.674 nan 8.270 nan 0.000 0.437 259 I N 2.933 123.529 120.570 0.043 0.000 2.545 259 I HA 0.573 4.744 4.170 0.002 0.000 0.292 259 I C -0.193 175.975 176.117 0.084 0.000 1.040 259 I CA -0.570 60.786 61.300 0.094 0.000 1.068 259 I CB 2.668 40.740 38.000 0.120 0.000 1.251 259 I HN 0.566 nan 8.210 nan 0.000 0.424 263 V N 0.796 120.711 119.914 0.001 0.000 2.932 263 V HA 0.851 4.972 4.120 0.002 0.000 0.307 263 V C -1.948 174.079 176.094 -0.112 0.000 1.147 263 V CA -0.697 61.600 62.300 -0.005 0.000 0.951 263 V CB 2.025 33.867 31.823 0.031 0.000 1.031 263 V HN 1.073 nan 8.190 nan 0.000 0.426 264 K N 4.440 124.812 120.400 -0.047 0.000 2.471 264 K HA 0.524 4.845 4.320 0.002 0.000 0.252 264 K C -1.117 175.493 176.600 0.017 0.000 0.938 264 K CA -0.392 55.850 56.287 -0.074 0.000 0.796 264 K CB 1.779 34.259 32.500 -0.034 0.000 1.161 264 K HN 0.729 nan 8.250 nan 0.000 0.425 265 N N 3.302 122.019 118.700 0.028 0.000 2.716 265 N HA 0.065 4.806 4.740 0.002 0.000 0.245 265 N C -0.479 175.111 175.510 0.132 0.000 1.495 265 N CA -0.097 53.042 53.050 0.147 0.000 0.759 265 N CB 0.466 39.136 38.487 0.304 0.000 1.261 265 N HN 0.330 nan 8.380 nan 0.000 0.515 266 N N -0.143 118.599 118.700 0.069 0.000 2.322 266 N HA -0.140 4.601 4.740 0.002 0.000 0.189 266 N C 1.488 177.041 175.510 0.073 0.000 1.012 266 N CA 1.781 54.866 53.050 0.059 0.000 0.880 266 N CB -0.044 38.460 38.487 0.030 0.000 0.967 266 N HN 0.584 nan 8.380 nan 0.000 0.439 267 T N -3.431 111.172 114.554 0.081 0.000 3.129 267 T HA 0.189 4.540 4.350 0.002 0.000 0.251 267 T C 0.551 175.304 174.700 0.088 0.000 1.117 267 T CA -0.104 62.038 62.100 0.070 0.000 1.034 267 T CB 0.070 68.970 68.868 0.054 0.000 0.968 267 T HN -0.173 nan 8.240 nan 0.000 0.526 268 V N 3.113 123.109 119.914 0.138 0.000 2.325 268 V HA 0.415 4.536 4.120 0.002 0.000 0.280 268 V C 0.855 177.062 176.094 0.189 0.000 1.016 268 V CA -0.409 61.973 62.300 0.138 0.000 0.818 268 V CB 1.055 32.964 31.823 0.144 0.000 1.019 268 V HN 0.593 nan 8.190 nan 0.000 0.434 269 T N -0.724 113.901 114.554 0.119 0.000 3.132 269 T HA 0.202 4.552 4.350 0.002 0.000 0.274 269 T C 0.512 175.265 174.700 0.087 0.000 1.011 269 T CA 0.215 62.390 62.100 0.124 0.000 0.899 269 T CB 0.142 69.060 68.868 0.084 0.000 1.089 269 T HN 0.659 nan 8.240 nan 0.000 0.543 270 T N -2.014 112.568 114.554 0.048 0.000 2.926 270 T HA 0.762 5.113 4.350 0.002 0.000 0.289 270 T C 0.759 175.442 174.700 -0.029 0.000 1.054 270 T CA -0.192 61.918 62.100 0.016 0.000 1.015 270 T CB 1.366 70.236 68.868 0.004 0.000 1.167 270 T HN 1.074 nan 8.240 nan 0.000 0.526 271 G N 1.355 110.140 108.800 -0.025 0.000 2.598 271 G HA2 -0.127 3.834 3.960 0.002 0.000 0.244 271 G HA3 -0.127 3.834 3.960 0.002 0.000 0.244 271 G C -1.001 173.874 174.900 -0.042 0.000 1.302 271 G CA -0.414 44.655 45.100 -0.052 0.000 0.903 271 G HN 1.048 nan 8.290 nan 0.000 0.575 272 N N -0.525 118.131 118.700 -0.073 0.000 2.258 272 N HA 0.485 5.226 4.740 0.002 0.000 0.299 272 N C -1.313 174.149 175.510 -0.079 0.000 1.047 272 N CA -0.435 52.607 53.050 -0.014 0.000 0.814 272 N CB 1.668 40.164 38.487 0.016 0.000 1.413 272 N HN 0.424 nan 8.380 nan 0.000 0.478 273 Y N 1.238 121.557 120.300 0.032 0.000 2.359 273 Y HA 0.299 4.850 4.550 0.002 0.000 0.334 273 Y C 0.452 176.373 175.900 0.034 0.000 1.058 273 Y CA -0.206 57.916 58.100 0.038 0.000 1.244 273 Y CB 0.770 39.259 38.460 0.048 0.000 1.187 273 Y HN 0.198 nan 8.280 nan 0.000 0.510 274 L N 5.790 127.089 121.223 0.127 0.000 2.296 274 L HA 0.511 4.852 4.340 0.002 0.000 0.286 274 L C -1.125 175.803 176.870 0.096 0.000 1.023 274 L CA -0.807 54.083 54.840 0.084 0.000 0.812 274 L CB 0.948 43.024 42.059 0.027 0.000 1.223 274 L HN 0.405 nan 8.230 nan 0.000 0.421 275 L N 4.126 125.402 121.223 0.089 0.000 2.362 275 L HA 0.665 5.006 4.340 0.002 0.000 0.271 275 L C -0.293 176.610 176.870 0.056 0.000 1.002 275 L CA -0.299 54.593 54.840 0.087 0.000 0.818 275 L CB 1.957 44.087 42.059 0.118 0.000 1.298 275 L HN 0.527 nan 8.230 nan 0.000 0.420 276 R N 1.651 122.169 120.500 0.029 0.000 2.604 276 R HA 0.858 5.199 4.340 0.002 0.000 0.281 276 R C -2.100 174.183 176.300 -0.029 0.000 1.020 276 R CA -0.522 55.579 56.100 0.001 0.000 0.899 276 R CB 2.195 32.463 30.300 -0.053 0.000 1.205 276 R HN 0.439 nan 8.270 nan 0.000 0.450 277 V N 4.020 123.930 119.914 -0.008 0.000 2.656 277 V HA 0.523 4.644 4.120 0.002 0.000 0.307 277 V C -0.700 175.373 176.094 -0.035 0.000 1.051 277 V CA -0.815 61.406 62.300 -0.132 0.000 0.893 277 V CB 2.062 33.840 31.823 -0.075 0.000 0.999 277 V HN 0.745 nan 8.190 nan 0.000 0.426 278 K N 3.329 123.632 120.400 -0.162 0.000 2.385 278 K HA 0.704 5.025 4.320 0.002 0.000 0.248 278 K C -1.906 174.690 176.600 -0.007 0.000 0.955 278 K CA -0.977 55.252 56.287 -0.098 0.000 0.816 278 K CB 2.965 35.371 32.500 -0.156 0.000 1.250 278 K HN 0.629 nan 8.250 nan 0.000 0.434 279 Y N 0.385 120.631 120.300 -0.089 0.000 2.323 279 Y HA 0.319 4.870 4.550 0.002 0.000 0.322 279 Y C 0.120 175.981 175.900 -0.064 0.000 1.133 279 Y CA 0.558 58.615 58.100 -0.072 0.000 1.093 279 Y CB 1.160 39.604 38.460 -0.025 0.000 1.203 279 Y HN 0.934 nan 8.280 nan 0.000 0.427 280 G N 2.798 111.231 108.800 -0.611 0.000 2.566 280 G HA2 -0.364 3.597 3.960 0.002 0.000 0.280 280 G HA3 -0.364 3.597 3.960 0.002 0.000 0.280 280 G C 1.027 175.806 174.900 -0.202 0.000 1.225 280 G CA 0.611 45.476 45.100 -0.391 0.000 0.966 280 G HN 1.533 nan 8.290 nan 0.000 0.560 281 S N -0.534 115.089 115.700 -0.130 0.000 2.561 281 S HA 0.400 4.871 4.470 0.002 0.000 0.225 281 S C 1.055 175.572 174.600 -0.139 0.000 0.977 281 S CA 1.304 59.437 58.200 -0.112 0.000 0.926 281 S CB 0.054 63.210 63.200 -0.073 0.000 0.769 281 S HN 1.077 nan 8.310 nan 0.000 0.533 282 S N 3.124 118.733 115.700 -0.151 0.000 2.554 282 S HA 0.494 4.965 4.470 0.002 0.000 0.278 282 S C -0.528 173.760 174.600 -0.520 0.000 1.242 282 S CA -0.809 57.198 58.200 -0.321 0.000 1.051 282 S CB 0.905 63.966 63.200 -0.232 0.000 0.986 282 S HN 0.693 nan 8.310 nan 0.000 0.502 283 D N 0.737 120.678 120.400 -0.766 0.000 2.819 283 D HA 0.470 5.111 4.640 0.002 0.000 0.232 283 D C -1.484 174.282 176.300 -0.889 0.000 1.160 283 D CA -0.491 53.117 54.000 -0.653 0.000 0.858 283 D CB 0.937 41.550 40.800 -0.312 0.000 1.610 283 D HN 0.329 nan 8.370 nan 0.000 0.481 284 F N 0.378 120.302 119.950 -0.044 0.000 2.529 284 F HA 0.521 5.049 4.527 0.001 0.000 0.320 284 F C 0.299 176.084 175.800 -0.025 0.000 1.118 284 F CA -1.007 56.977 58.000 -0.026 0.000 0.915 284 F CB 2.238 41.226 39.000 -0.020 0.000 1.161 284 F HN 0.343 nan 8.300 nan 0.000 0.445 285 V N 0.656 120.651 119.914 0.135 0.000 3.141 285 V HA 0.966 5.087 4.120 0.002 0.000 0.312 285 V C -1.539 174.603 176.094 0.081 0.000 1.157 285 V CA -1.019 61.329 62.300 0.081 0.000 1.041 285 V CB 1.894 33.734 31.823 0.029 0.000 1.071 285 V HN 0.752 nan 8.190 nan 0.000 0.441 286 V N 0.449 120.404 119.914 0.069 0.000 3.098 286 V HA 0.879 5.000 4.120 0.002 0.000 0.294 286 V C -0.625 175.510 176.094 0.067 0.000 1.351 286 V CA 0.270 62.610 62.300 0.066 0.000 0.999 286 V CB 2.115 33.980 31.823 0.071 0.000 1.104 286 V HN 1.963 nan 8.190 nan 0.000 0.438 287 A N 4.045 126.902 122.820 0.063 0.000 2.331 287 A HA 0.811 5.132 4.320 0.002 0.000 0.320 287 A C -0.747 176.887 177.584 0.082 0.000 1.138 287 A CA -0.364 51.716 52.037 0.070 0.000 0.790 287 A CB 1.283 20.312 19.000 0.048 0.000 1.206 287 A HN 1.089 nan 8.150 nan 0.000 0.470 288 C N 3.567 122.938 119.300 0.118 0.000 2.344 288 C HA 0.499 4.960 4.460 0.002 0.000 0.326 288 C C -2.651 172.431 174.990 0.154 0.000 1.201 288 C CA -1.268 57.823 59.018 0.121 0.000 1.410 288 C CB 0.841 28.652 27.740 0.118 0.000 2.070 288 C HN 0.684 nan 8.230 nan 0.000 0.445 289 P HA 0.172 nan 4.420 nan 0.000 0.263 289 P C -0.080 177.305 177.300 0.142 0.000 1.195 289 P CA 0.781 63.942 63.100 0.102 0.000 0.762 289 P CB 0.478 32.217 31.700 0.065 0.000 0.799 290 A N 3.535 126.460 122.820 0.176 0.000 2.304 290 A HA 0.688 5.009 4.320 0.002 0.000 0.271 290 A C 0.298 177.959 177.584 0.128 0.000 1.091 290 A CA 0.237 52.410 52.037 0.226 0.000 0.812 290 A CB 0.248 19.431 19.000 0.304 0.000 1.056 290 A HN 0.603 nan 8.150 nan 0.000 0.489 291 S N -0.943 114.827 115.700 0.117 0.000 2.615 291 S HA 0.384 4.854 4.470 0.002 0.000 0.268 291 S C 0.612 175.254 174.600 0.069 0.000 1.146 291 S CA 0.290 58.535 58.200 0.075 0.000 0.818 291 S CB 0.696 63.929 63.200 0.054 0.000 1.111 291 S HN 1.274 nan 8.310 nan 0.000 0.465 292 S N -0.298 115.432 115.700 0.050 0.000 2.399 292 S HA 0.030 4.501 4.470 0.002 0.000 0.231 292 S C 1.539 176.159 174.600 0.032 0.000 1.022 292 S CA 1.355 59.580 58.200 0.042 0.000 0.983 292 S CB -0.891 62.328 63.200 0.032 0.000 0.803 292 S HN 0.568 nan 8.310 nan 0.000 0.480 293 L N 0.710 121.950 121.223 0.028 0.000 2.240 293 L HA 0.088 4.429 4.340 0.002 0.000 0.211 293 L C 0.891 177.770 176.870 0.014 0.000 1.106 293 L CA 1.143 55.994 54.840 0.019 0.000 0.793 293 L CB -0.220 41.850 42.059 0.017 0.000 0.927 293 L HN 0.436 nan 8.230 nan 0.000 0.446 294 T N -2.899 111.668 114.554 0.022 0.000 3.410 294 T HA 0.531 4.882 4.350 0.002 0.000 0.328 294 T C 0.080 174.787 174.700 0.011 0.000 1.567 294 T CA -0.455 61.650 62.100 0.008 0.000 1.626 294 T CB 0.973 69.852 68.868 0.017 0.000 0.939 294 T HN 0.076 nan 8.240 nan 0.000 0.656 295 A N 1.454 124.270 122.820 -0.006 0.000 3.077 295 A HA 0.774 5.095 4.320 0.002 0.000 0.255 295 A C 1.109 178.528 177.584 -0.274 0.000 1.728 295 A CA 0.102 52.146 52.037 0.011 0.000 1.383 295 A CB -1.018 18.013 19.000 0.052 0.000 1.097 295 A HN 1.412 nan 8.150 nan 0.000 0.634 296 G N -1.330 107.138 108.800 -0.553 0.000 2.360 296 G HA2 0.614 4.575 3.960 0.002 0.000 0.276 296 G HA3 0.614 4.575 3.960 0.002 0.000 0.276 296 G C -0.339 174.213 174.900 -0.580 0.000 1.256 296 G CA 0.247 44.692 45.100 -1.092 0.000 0.890 296 G HN 1.374 nan 8.290 nan 0.000 0.486 297 G N -2.157 106.443 108.800 -0.332 0.000 2.645 297 G HA2 0.747 4.708 3.960 0.002 0.000 0.292 297 G HA3 0.747 4.708 3.960 0.002 0.000 0.292 297 G C -1.488 173.397 174.900 -0.025 0.000 1.415 297 G CA 0.396 45.449 45.100 -0.078 0.000 0.785 297 G HN 1.158 nan 8.290 nan 0.000 0.483 298 T N 0.072 114.639 114.554 0.022 0.000 2.956 298 T HA 0.601 4.952 4.350 0.002 0.000 0.312 298 T C -1.278 173.454 174.700 0.054 0.000 1.151 298 T CA -0.253 61.867 62.100 0.034 0.000 1.024 298 T CB 1.686 70.565 68.868 0.019 0.000 1.140 298 T HN 0.675 nan 8.240 nan 0.000 0.473 299 I N 1.832 122.442 120.570 0.067 0.000 2.534 299 I HA 0.635 4.806 4.170 0.002 0.000 0.288 299 I C -1.147 175.008 176.117 0.062 0.000 1.077 299 I CA -0.195 61.148 61.300 0.071 0.000 1.051 299 I CB 1.429 39.487 38.000 0.096 0.000 1.234 299 I HN 0.575 nan 8.210 nan 0.000 0.425 300 S N 7.399 123.120 115.700 0.035 0.000 2.538 300 S HA 0.801 5.272 4.470 0.002 0.000 0.288 300 S C -1.035 173.550 174.600 -0.024 0.000 1.108 300 S CA -0.547 57.663 58.200 0.017 0.000 0.971 300 S CB 1.977 65.185 63.200 0.012 0.000 1.041 300 S HN 0.459 nan 8.310 nan 0.000 0.483 301 L N 2.487 123.678 121.223 -0.054 0.000 2.466 301 L HA 0.633 4.974 4.340 0.002 0.000 0.258 301 L C -1.563 175.234 176.870 -0.123 0.000 0.973 301 L CA -0.825 53.930 54.840 -0.142 0.000 0.826 301 L CB 1.829 43.708 42.059 -0.301 0.000 1.372 301 L HN 0.467 nan 8.230 nan 0.000 0.409 302 L N 4.816 125.961 121.223 -0.130 0.000 2.316 302 L HA 0.762 5.103 4.340 0.002 0.000 0.280 302 L C -0.710 176.092 176.870 -0.113 0.000 1.006 302 L CA -0.200 54.591 54.840 -0.082 0.000 0.836 302 L CB 1.090 43.121 42.059 -0.046 0.000 1.221 302 L HN 0.524 nan 8.230 nan 0.000 0.418 303 I N 1.200 121.709 120.570 -0.102 0.000 3.042 303 I HA 0.527 4.698 4.170 0.002 0.000 0.310 303 I C -1.647 174.498 176.117 0.046 0.000 1.117 303 I CA -1.117 60.133 61.300 -0.082 0.000 1.003 303 I CB 2.101 39.947 38.000 -0.257 0.000 1.228 303 I HN 0.602 nan 8.210 nan 0.000 0.443 304 Y N 3.237 123.540 120.300 0.005 0.000 2.320 304 Y HA 0.605 5.156 4.550 0.002 0.000 0.334 304 Y C -0.842 175.069 175.900 0.018 0.000 1.055 304 Y CA -0.467 57.656 58.100 0.039 0.000 1.143 304 Y CB 1.241 39.729 38.460 0.046 0.000 1.193 304 Y HN 0.730 nan 8.280 nan 0.000 0.477 305 C N 6.437 125.300 119.300 -0.728 0.000 2.319 305 C HA 0.345 4.806 4.460 0.002 0.000 0.323 305 C C -0.297 174.347 174.990 -0.578 0.000 1.277 305 C CA -1.091 57.526 59.018 -0.668 0.000 1.517 305 C CB 0.043 27.127 27.740 -1.093 0.000 2.206 305 C HN 0.868 nan 8.230 nan 0.000 0.486 306 N N 1.849 120.514 118.700 -0.059 0.000 2.434 306 N HA 0.464 5.205 4.740 0.002 0.000 0.272 306 N C -0.896 174.711 175.510 0.162 0.000 1.040 306 N CA -0.099 53.002 53.050 0.085 0.000 0.956 306 N CB 0.932 39.562 38.487 0.239 0.000 1.108 306 N HN 0.437 nan 8.380 nan 0.000 0.481 307 V N 5.887 125.857 119.914 0.093 0.000 2.333 307 V HA 0.192 4.312 4.120 0.002 0.000 0.274 307 V C 1.327 177.467 176.094 0.078 0.000 1.028 307 V CA -0.459 61.905 62.300 0.106 0.000 0.851 307 V CB 0.973 32.838 31.823 0.070 0.000 1.000 307 V HN 0.719 nan 8.190 nan 0.000 0.456 308 L N 3.802 125.061 121.223 0.060 0.000 2.313 308 L HA 0.238 4.579 4.340 0.002 0.000 0.214 308 L C 1.820 178.707 176.870 0.029 0.000 1.119 308 L CA 1.102 55.964 54.840 0.037 0.000 0.809 308 L CB -0.283 41.783 42.059 0.013 0.000 0.933 308 L HN 0.987 nan 8.230 nan 0.000 0.449 309 G N 0.245 109.063 108.800 0.030 0.000 2.130 309 G HA2 -0.207 3.754 3.960 0.002 0.000 0.216 309 G HA3 -0.207 3.754 3.960 0.002 0.000 0.216 309 G C -0.084 174.824 174.900 0.013 0.000 0.999 309 G CA -0.099 45.015 45.100 0.024 0.000 0.686 309 G HN 0.094 nan 8.290 nan 0.000 0.515 310 V N 1.960 121.878 119.914 0.006 0.000 2.325 310 V HA 0.375 4.496 4.120 0.002 0.000 0.280 310 V C 1.791 177.879 176.094 -0.009 0.000 1.016 310 V CA -0.156 62.141 62.300 -0.005 0.000 0.818 310 V CB 1.091 32.904 31.823 -0.017 0.000 1.019 310 V HN 0.950 nan 8.190 nan 0.000 0.434 311 V N 2.522 122.436 119.914 -0.001 0.000 2.278 311 V HA -0.216 3.905 4.120 0.002 0.000 0.251 311 V C 1.976 178.063 176.094 -0.011 0.000 1.062 311 V CA 2.655 64.956 62.300 0.002 0.000 1.038 311 V CB -0.818 31.009 31.823 0.008 0.000 0.646 311 V HN 0.727 nan 8.190 nan 0.000 0.447 312 S N 0.279 115.967 115.700 -0.019 0.000 2.474 312 S HA 0.180 4.651 4.470 0.002 0.000 0.235 312 S C 1.671 176.235 174.600 -0.060 0.000 0.997 312 S CA 1.712 59.894 58.200 -0.030 0.000 0.949 312 S CB -0.349 62.836 63.200 -0.025 0.000 0.766 312 S HN 0.651 nan 8.310 nan 0.000 0.517 313 L N 0.317 121.496 121.223 -0.075 0.000 2.388 313 L HA 0.163 4.504 4.340 0.002 0.000 0.209 313 L C 0.078 176.822 176.870 -0.210 0.000 1.061 313 L CA 0.397 55.156 54.840 -0.135 0.000 0.834 313 L CB -0.072 41.918 42.059 -0.114 0.000 1.029 313 L HN 0.041 nan 8.230 nan 0.000 0.473 314 D N 1.591 121.927 120.400 -0.108 0.000 2.713 314 D HA 0.190 4.831 4.640 0.002 0.000 0.229 314 D C -0.528 175.809 176.300 0.061 0.000 1.136 314 D CA 0.504 54.488 54.000 -0.027 0.000 1.010 314 D CB 1.036 41.876 40.800 0.066 0.000 1.084 314 D HN -0.147 nan 8.370 nan 0.000 0.495 315 V N 1.261 121.165 119.914 -0.017 0.000 2.733 315 V HA 0.328 4.449 4.120 0.002 0.000 0.306 315 V C -1.079 175.082 176.094 0.113 0.000 1.084 315 V CA -0.878 61.463 62.300 0.069 0.000 0.905 315 V CB 2.157 33.988 31.823 0.013 0.000 1.010 315 V HN 0.166 nan 8.190 nan 0.000 0.424 316 L N 6.763 128.084 121.223 0.163 0.000 2.313 316 L HA 0.494 4.835 4.340 0.002 0.000 0.282 316 L C 0.208 177.017 176.870 -0.101 0.000 1.092 316 L CA -0.063 54.800 54.840 0.037 0.000 0.831 316 L CB 0.772 42.841 42.059 0.017 0.000 1.159 316 L HN 0.573 nan 8.230 nan 0.000 0.442 317 K N 3.869 124.104 120.400 -0.276 0.000 2.182 317 K HA 0.619 4.940 4.320 0.002 0.000 0.262 317 K C -1.243 175.076 176.600 -0.469 0.000 0.957 317 K CA -0.488 55.678 56.287 -0.202 0.000 0.842 317 K CB 1.680 34.102 32.500 -0.130 0.000 1.099 317 K HN 0.168 nan 8.250 nan 0.000 0.438 318 F N 0.156 120.070 119.950 -0.060 0.000 2.546 318 F HA 0.528 5.055 4.527 0.001 0.000 0.320 318 F C 0.289 175.840 175.800 -0.414 0.000 1.076 318 F CA -0.723 57.214 58.000 -0.105 0.000 0.928 318 F CB 2.374 41.388 39.000 0.022 0.000 1.189 318 F HN 0.384 nan 8.300 nan 0.000 0.465 319 S N 2.305 117.808 115.700 -0.329 0.000 2.552 319 S HA 0.865 5.336 4.470 0.002 0.000 0.272 319 S C -1.980 172.406 174.600 -0.357 0.000 1.150 319 S CA -0.601 57.094 58.200 -0.842 0.000 0.849 319 S CB 1.152 64.016 63.200 -0.561 0.000 1.113 319 S HN 0.813 nan 8.310 nan 0.000 0.458 320 L N 1.052 122.102 121.223 -0.287 0.000 2.838 320 L HA 1.042 5.383 4.340 0.002 0.000 0.266 320 L C -0.552 176.379 176.870 0.101 0.000 1.040 320 L CA -0.734 54.133 54.840 0.045 0.000 0.906 320 L CB 0.898 43.084 42.059 0.211 0.000 1.501 320 L HN 1.287 nan 8.230 nan 0.000 0.407 321 C N -0.774 118.590 119.300 0.106 0.000 3.253 321 C HA 0.802 5.263 4.460 0.002 0.000 0.362 321 C C -1.392 173.584 174.990 -0.023 0.000 1.487 321 C CA -0.504 58.548 59.018 0.057 0.000 1.179 321 C CB 1.006 28.752 27.740 0.009 0.000 1.660 321 C HN 1.260 nan 8.230 nan 0.000 0.438 322 N N 0.133 118.742 118.700 -0.152 0.000 2.321 322 N HA 0.511 5.252 4.740 0.002 0.000 0.299 322 N C 0.478 175.880 175.510 -0.180 0.000 1.048 322 N CA 0.003 52.836 53.050 -0.362 0.000 0.836 322 N CB 1.526 39.685 38.487 -0.546 0.000 1.269 322 N HN 0.809 nan 8.380 nan 0.000 0.486 323 D N 1.401 121.711 120.400 -0.150 0.000 2.371 323 D HA 0.055 4.696 4.640 0.002 0.000 0.221 323 D C 1.030 177.286 176.300 -0.072 0.000 0.986 323 D CA 0.491 54.441 54.000 -0.083 0.000 0.899 323 D CB -0.109 40.657 40.800 -0.057 0.000 0.902 323 D HN 0.611 nan 8.370 nan 0.000 0.530 324 G N -1.297 107.446 108.800 -0.094 0.000 3.342 324 G HA2 0.536 4.497 3.960 0.002 0.000 0.252 324 G HA3 0.536 4.497 3.960 0.002 0.000 0.252 324 G C 0.118 174.983 174.900 -0.057 0.000 1.011 324 G CA 0.186 45.248 45.100 -0.064 0.000 0.869 324 G HN 0.556 nan 8.290 nan 0.000 0.514 325 A N -0.573 122.203 122.820 -0.073 0.000 2.604 325 A HA 0.835 5.156 4.320 0.002 0.000 0.295 325 A C -0.366 177.198 177.584 -0.033 0.000 1.067 325 A CA -0.002 52.008 52.037 -0.044 0.000 0.683 325 A CB 0.696 19.674 19.000 -0.037 0.000 1.281 325 A HN 1.169 nan 8.150 nan 0.000 0.407 326 A N 0.535 123.356 122.820 0.001 0.000 2.332 326 A HA 0.672 4.993 4.320 0.002 0.000 0.258 326 A C -0.377 177.242 177.584 0.059 0.000 1.087 326 A CA -0.095 51.958 52.037 0.027 0.000 0.802 326 A CB -0.008 19.014 19.000 0.038 0.000 1.042 326 A HN 0.940 nan 8.150 nan 0.000 0.489 327 L N 1.767 123.048 121.223 0.097 0.000 2.305 327 L HA 0.453 4.794 4.340 0.002 0.000 0.284 327 L C 0.572 177.618 176.870 0.294 0.000 1.013 327 L CA -0.102 54.852 54.840 0.191 0.000 0.819 327 L CB 1.943 44.114 42.059 0.187 0.000 1.227 327 L HN 0.860 nan 8.230 nan 0.000 0.417 328 S N 0.137 115.986 115.700 0.248 0.000 3.009 328 S HA 0.150 4.621 4.470 0.002 0.000 0.254 328 S C 0.117 174.722 174.600 0.010 0.000 1.004 328 S CA -0.486 57.809 58.200 0.158 0.000 1.119 328 S CB -0.102 63.145 63.200 0.077 0.000 1.075 328 S HN 0.672 nan 8.310 nan 0.000 0.618 329 N N 1.197 119.926 118.700 0.049 0.000 2.636 329 N HA 0.242 4.983 4.740 0.002 0.000 0.287 329 N C -1.005 174.495 175.510 -0.016 0.000 1.817 329 N CA -0.560 52.453 53.050 -0.061 0.000 0.842 329 N CB 0.249 38.737 38.487 0.001 0.000 1.353 329 N HN 0.536 nan 8.380 nan 0.000 0.500 330 Y N -0.583 119.711 120.300 -0.009 0.000 2.487 330 Y HA 0.781 5.332 4.550 0.001 0.000 0.337 330 Y C -0.589 175.291 175.900 -0.034 0.000 1.076 330 Y CA -1.332 56.766 58.100 -0.002 0.000 1.115 330 Y CB 1.146 39.622 38.460 0.027 0.000 1.235 330 Y HN -0.097 nan 8.280 nan 0.000 0.468 331 I N 5.046 125.703 120.570 0.145 0.000 2.448 331 I HA 0.366 4.537 4.170 0.002 0.000 0.281 331 I C -0.791 175.417 176.117 0.153 0.000 1.027 331 I CA -1.056 60.293 61.300 0.082 0.000 1.111 331 I CB 1.028 39.038 38.000 0.017 0.000 1.236 331 I HN 0.722 nan 8.210 nan 0.000 0.452 332 I N 6.245 126.943 120.570 0.212 0.000 2.404 332 I HA 0.371 4.542 4.170 0.002 0.000 0.293 332 I C 0.023 176.209 176.117 0.115 0.000 0.992 332 I CA -0.537 60.872 61.300 0.181 0.000 1.149 332 I CB 1.616 39.764 38.000 0.248 0.000 1.315 332 I HN 0.420 nan 8.210 nan 0.000 0.446 333 N N 7.367 126.101 118.700 0.057 0.000 2.342 333 N HA 0.602 5.343 4.740 0.002 0.000 0.293 333 N C -1.081 174.406 175.510 -0.038 0.000 1.026 333 N CA -0.409 52.646 53.050 0.009 0.000 0.857 333 N CB 2.833 41.325 38.487 0.007 0.000 1.256 333 N HN 0.419 nan 8.380 nan 0.000 0.484 334 I N 1.427 121.929 120.570 -0.114 0.000 2.447 334 I HA 0.273 4.444 4.170 0.002 0.000 0.287 334 I C -0.493 175.520 176.117 -0.173 0.000 1.023 334 I CA -0.329 60.831 61.300 -0.234 0.000 1.083 334 I CB 2.124 39.787 38.000 -0.561 0.000 1.245 334 I HN 0.205 nan 8.210 nan 0.000 0.434 335 T N 4.829 119.327 114.554 -0.092 0.000 2.886 335 T HA 0.783 5.134 4.350 0.002 0.000 0.292 335 T C -0.782 173.933 174.700 0.025 0.000 1.012 335 T CA -0.653 61.427 62.100 -0.034 0.000 0.982 335 T CB 1.997 70.859 68.868 -0.011 0.000 1.018 335 T HN 0.645 nan 8.240 nan 0.000 0.451 336 A N 1.878 124.729 122.820 0.050 0.000 2.422 336 A HA 0.959 5.280 4.320 0.002 0.000 0.302 336 A C -0.974 176.676 177.584 0.109 0.000 1.041 336 A CA -0.848 51.260 52.037 0.119 0.000 0.708 336 A CB 1.446 20.553 19.000 0.178 0.000 1.257 336 A HN 1.177 nan 8.150 nan 0.000 0.414 337 A N 1.724 124.606 122.820 0.104 0.000 2.455 337 A HA 0.698 5.019 4.320 0.002 0.000 0.300 337 A C -0.570 176.947 177.584 -0.111 0.000 1.040 337 A CA -0.611 51.439 52.037 0.021 0.000 0.697 337 A CB 1.156 20.147 19.000 -0.015 0.000 1.265 337 A HN 0.809 nan 8.150 nan 0.000 0.407 338 K N 2.849 123.085 120.400 -0.275 0.000 2.284 338 K HA 0.375 4.696 4.320 0.002 0.000 0.287 338 K C 0.510 176.888 176.600 -0.371 0.000 1.081 338 K CA -0.278 55.585 56.287 -0.707 0.000 0.910 338 K CB 0.102 32.207 32.500 -0.658 0.000 1.088 338 K HN 0.712 nan 8.250 nan 0.000 0.478 339 I N 0.489 120.862 120.570 -0.329 0.000 3.860 339 I HA 0.277 4.448 4.170 0.002 0.000 0.319 339 I C -0.008 176.022 176.117 -0.146 0.000 1.279 339 I CA -0.312 60.881 61.300 -0.178 0.000 1.220 339 I CB 0.149 38.078 38.000 -0.118 0.000 1.027 339 I HN 0.448 nan 8.210 nan 0.000 0.428 340 N N 0.000 118.588 118.700 -0.186 0.000 1.763 340 N HA 0.000 4.741 4.740 0.002 0.000 0.220 340 N CA 0.000 52.986 53.050 -0.107 0.000 0.885 340 N CB 0.000 38.459 38.487 -0.047 0.000 1.341 340 N HN 0.000 nan 8.380 nan 0.000 0.667