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 1ahs_1_B DATA FIRST_RESID 126 DATA SEQUENCE TGPYAGAVEV QQSGRYYVPQ GRTRGGYINS NIAEVCMDAG AAGQVNALLA DATA SEQUENCE PRRGDAVMIY FVWRPLRIFC DPQGASLESA PGTFVTVDGV NVAAGDVVAW DATA SEQUENCE NTIAPVNVGN PGARRSILQF EVLWYT 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 126 T HA 0.000 nan 4.350 nan 0.000 0.228 126 T C 0.000 174.687 174.700 -0.021 0.000 1.109 126 T CA 0.000 62.085 62.100 -0.025 0.000 1.349 126 T CB 0.000 68.872 68.868 0.007 0.000 0.612 127 G N 2.049 110.795 108.800 -0.091 0.000 2.630 127 G HA2 0.710 4.670 3.960 -0.000 0.000 0.296 127 G HA3 0.710 4.670 3.960 -0.000 0.000 0.296 127 G C -1.946 172.679 174.900 -0.458 0.000 1.285 127 G CA -1.410 43.528 45.100 -0.270 0.000 0.958 127 G HN 0.471 nan 8.290 nan 0.000 0.479 128 P HA -0.065 nan 4.420 nan 0.000 0.226 128 P C -0.119 176.839 177.300 -0.570 0.000 1.153 128 P CA 0.949 63.514 63.100 -0.892 0.000 0.777 128 P CB 0.168 31.131 31.700 -1.228 0.000 0.794 129 Y N -0.971 119.187 120.300 -0.238 0.000 2.658 129 Y HA 0.505 5.055 4.550 -0.000 0.000 0.276 129 Y C 2.250 177.985 175.900 -0.275 0.000 1.167 129 Y CA -1.111 56.784 58.100 -0.342 0.000 1.230 129 Y CB -1.135 37.069 38.460 -0.426 0.000 1.144 129 Y HN -0.061 nan 8.280 nan 0.000 0.529 130 A N 0.180 122.935 122.820 -0.108 0.000 2.019 130 A HA -0.054 4.265 4.320 -0.000 0.000 0.219 130 A C 2.386 179.932 177.584 -0.063 0.000 1.164 130 A CA 1.707 53.702 52.037 -0.069 0.000 0.644 130 A CB -0.843 18.124 19.000 -0.055 0.000 0.805 130 A HN 0.484 nan 8.150 nan 0.000 0.449 131 G N -0.967 107.788 108.800 -0.074 0.000 3.141 131 G HA2 0.415 4.375 3.960 -0.000 0.000 0.218 131 G HA3 0.415 4.375 3.960 -0.000 0.000 0.218 131 G C 0.581 175.434 174.900 -0.079 0.000 1.170 131 G CA 0.468 45.532 45.100 -0.060 0.000 0.769 131 G HN 0.740 nan 8.290 nan 0.000 0.546 132 A N 0.383 123.117 122.820 -0.143 0.000 2.511 132 A HA 0.384 4.703 4.320 -0.000 0.000 0.242 132 A C 1.534 179.093 177.584 -0.041 0.000 1.069 132 A CA 0.332 52.278 52.037 -0.152 0.000 0.763 132 A CB 0.662 19.493 19.000 -0.282 0.000 1.001 132 A HN 0.840 nan 8.150 nan 0.000 0.498 133 V N -0.451 119.463 119.914 0.000 0.000 3.649 133 V HA 0.240 4.359 4.120 -0.000 0.000 0.275 133 V C 0.328 176.436 176.094 0.024 0.000 1.281 133 V CA 1.067 63.374 62.300 0.011 0.000 1.143 133 V CB -1.844 29.987 31.823 0.012 0.000 0.892 133 V HN 0.927 nan 8.190 nan 0.000 0.441 134 E N 0.204 120.432 120.200 0.047 0.000 2.390 134 E HA 0.662 5.012 4.350 -0.000 0.000 0.280 134 E C -1.248 175.401 176.600 0.083 0.000 0.992 134 E CA -0.672 55.757 56.400 0.048 0.000 0.790 134 E CB 2.495 32.218 29.700 0.038 0.000 1.248 134 E HN 0.223 nan 8.360 nan 0.000 0.447 135 V N -1.420 118.530 119.914 0.059 0.000 3.156 135 V HA 0.721 4.841 4.120 -0.000 0.000 0.311 135 V C -0.955 175.154 176.094 0.025 0.000 1.208 135 V CA -0.815 61.529 62.300 0.074 0.000 1.063 135 V CB 1.517 33.384 31.823 0.073 0.000 1.098 135 V HN 0.969 nan 8.190 nan 0.000 0.452 136 Q N -0.322 119.487 119.800 0.016 0.000 2.553 136 Q HA 0.490 4.830 4.340 -0.000 0.000 0.293 136 Q C -1.050 174.946 176.000 -0.007 0.000 1.038 136 Q CA -0.837 54.954 55.803 -0.020 0.000 0.777 136 Q CB 2.381 31.090 28.738 -0.048 0.000 1.487 136 Q HN 0.836 nan 8.270 nan 0.000 0.426 137 Q N 1.131 120.921 119.800 -0.017 0.000 2.337 137 Q HA 0.136 4.475 4.340 -0.000 0.000 0.270 137 Q C -0.551 175.458 176.000 0.015 0.000 1.002 137 Q CA -0.038 55.767 55.803 0.003 0.000 0.888 137 Q CB 1.066 29.805 28.738 0.003 0.000 1.222 137 Q HN 0.640 nan 8.270 nan 0.000 0.400 138 S N 2.721 118.436 115.700 0.026 0.000 2.533 138 S HA 0.364 4.833 4.470 -0.000 0.000 0.282 138 S C 0.859 175.491 174.600 0.052 0.000 1.304 138 S CA 0.700 58.919 58.200 0.032 0.000 1.063 138 S CB 0.143 63.365 63.200 0.037 0.000 0.881 138 S HN 1.071 nan 8.310 nan 0.000 0.493 139 G N 3.723 112.554 108.800 0.051 0.000 2.159 139 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.256 139 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.256 139 G C 0.080 175.094 174.900 0.190 0.000 0.977 139 G CA 0.476 45.642 45.100 0.110 0.000 0.652 139 G HN 0.910 nan 8.290 nan 0.000 0.531 140 R N -0.143 120.439 120.500 0.137 0.000 2.229 140 R HA 0.534 4.874 4.340 -0.000 0.000 0.332 140 R C 0.034 176.467 176.300 0.222 0.000 0.989 140 R CA -0.952 55.260 56.100 0.186 0.000 0.842 140 R CB 0.195 30.558 30.300 0.104 0.000 1.119 140 R HN 0.219 nan 8.270 nan 0.000 0.456 141 Y N 4.762 125.182 120.300 0.199 0.000 2.632 141 Y HA -0.026 4.524 4.550 -0.000 0.000 0.329 141 Y C -1.292 174.731 175.900 0.206 0.000 1.174 141 Y CA 0.890 59.088 58.100 0.164 0.000 1.469 141 Y CB 0.303 38.913 38.460 0.250 0.000 1.242 141 Y HN 0.599 nan 8.280 nan 0.000 0.540 142 Y N 5.412 125.491 120.300 -0.367 0.000 2.294 142 Y HA 0.490 5.040 4.550 -0.000 0.000 0.329 142 Y C -1.867 173.808 175.900 -0.375 0.000 1.135 142 Y CA -1.236 56.720 58.100 -0.240 0.000 1.213 142 Y CB 0.795 39.180 38.460 -0.124 0.000 1.141 142 Y HN 0.329 nan 8.280 nan 0.000 0.446 143 V N 9.467 128.974 119.914 -0.677 0.000 2.564 143 V HA 0.234 4.354 4.120 -0.000 0.000 0.259 143 V C -1.583 174.254 176.094 -0.428 0.000 0.936 143 V CA -0.856 61.105 62.300 -0.565 0.000 0.867 143 V CB 1.266 32.839 31.823 -0.417 0.000 1.076 143 V HN 0.737 nan 8.190 nan 0.000 0.476 144 P HA -0.114 nan 4.420 nan 0.000 0.217 144 P C 0.365 177.561 177.300 -0.173 0.000 1.150 144 P CA 1.036 63.933 63.100 -0.339 0.000 0.832 144 P CB 0.974 32.448 31.700 -0.377 0.000 0.787 145 Q N -1.007 118.688 119.800 -0.176 0.000 2.389 145 Q HA 0.483 4.822 4.340 -0.000 0.000 0.277 145 Q C -0.221 175.715 176.000 -0.108 0.000 1.082 145 Q CA -0.102 55.637 55.803 -0.106 0.000 0.810 145 Q CB 2.154 30.841 28.738 -0.085 0.000 1.374 145 Q HN 0.222 nan 8.270 nan 0.000 0.422 146 G N 2.230 110.986 108.800 -0.073 0.000 2.632 146 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.224 146 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.224 146 G C -0.089 174.776 174.900 -0.059 0.000 1.341 146 G CA 0.064 45.124 45.100 -0.066 0.000 0.880 146 G HN 0.680 nan 8.290 nan 0.000 0.566 147 R N -0.162 120.302 120.500 -0.059 0.000 2.344 147 R HA 0.269 4.609 4.340 -0.000 0.000 0.209 147 R C 0.887 177.146 176.300 -0.067 0.000 0.886 147 R CA 1.203 57.277 56.100 -0.043 0.000 1.040 147 R CB 0.742 31.025 30.300 -0.029 0.000 1.114 147 R HN 0.957 nan 8.270 nan 0.000 0.547 148 T N -1.677 112.813 114.554 -0.107 0.000 2.896 148 T HA 0.629 4.979 4.350 -0.000 0.000 0.297 148 T C -0.827 173.763 174.700 -0.185 0.000 1.108 148 T CA -0.888 61.127 62.100 -0.142 0.000 1.004 148 T CB 2.961 71.751 68.868 -0.129 0.000 1.159 148 T HN 0.034 nan 8.240 nan 0.000 0.499 149 R N 0.080 120.446 120.500 -0.223 0.000 2.561 149 R HA 0.615 4.955 4.340 -0.000 0.000 0.266 149 R C -0.845 175.319 176.300 -0.228 0.000 1.091 149 R CA -0.497 55.464 56.100 -0.231 0.000 0.927 149 R CB 1.712 31.845 30.300 -0.278 0.000 1.240 149 R HN 1.138 nan 8.270 nan 0.000 0.449 150 G N 0.544 109.206 108.800 -0.230 0.000 2.537 150 G HA2 0.787 4.747 3.960 -0.000 0.000 0.308 150 G HA3 0.787 4.747 3.960 -0.000 0.000 0.308 150 G C -1.025 173.681 174.900 -0.324 0.000 1.237 150 G CA -0.527 44.407 45.100 -0.277 0.000 0.968 150 G HN 0.761 nan 8.290 nan 0.000 0.481 151 G N -1.454 107.097 108.800 -0.415 0.000 2.576 151 G HA2 0.529 4.489 3.960 -0.000 0.000 0.290 151 G HA3 0.529 4.489 3.960 -0.000 0.000 0.290 151 G C -2.005 172.564 174.900 -0.552 0.000 1.442 151 G CA -0.723 44.105 45.100 -0.452 0.000 0.792 151 G HN 0.470 nan 8.290 nan 0.000 0.491 152 Y N -0.068 120.175 120.300 -0.096 0.000 2.387 152 Y HA 0.518 5.068 4.550 -0.000 0.000 0.330 152 Y C 1.157 177.043 175.900 -0.023 0.000 1.133 152 Y CA -0.946 57.103 58.100 -0.084 0.000 1.152 152 Y CB 1.654 40.069 38.460 -0.076 0.000 1.215 152 Y HN 0.236 nan 8.280 nan 0.000 0.466 153 I N 0.923 121.597 120.570 0.174 0.000 3.172 153 I HA 0.052 4.221 4.170 -0.000 0.000 0.278 153 I C 0.210 176.399 176.117 0.119 0.000 1.174 153 I CA 0.766 62.133 61.300 0.112 0.000 1.445 153 I CB -0.828 37.225 38.000 0.088 0.000 1.175 153 I HN 0.832 nan 8.210 nan 0.000 0.447 154 N N -2.020 116.776 118.700 0.159 0.000 3.427 154 N HA 0.055 4.795 4.740 -0.000 0.000 0.313 154 N C 0.225 175.820 175.510 0.142 0.000 1.491 154 N CA -0.035 53.085 53.050 0.116 0.000 0.870 154 N CB 0.135 38.670 38.487 0.079 0.000 1.763 154 N HN -0.302 nan 8.380 nan 0.000 0.502 155 S N -0.790 114.949 115.700 0.066 0.000 2.402 155 S HA -0.098 4.371 4.470 -0.000 0.000 0.233 155 S C 0.526 175.101 174.600 -0.041 0.000 1.030 155 S CA 1.859 60.060 58.200 0.002 0.000 1.003 155 S CB -0.668 62.502 63.200 -0.049 0.000 0.813 155 S HN 0.640 nan 8.310 nan 0.000 0.477 156 N N -0.564 118.165 118.700 0.049 0.000 2.159 156 N HA 0.379 5.119 4.740 -0.000 0.000 0.217 156 N C -0.554 175.098 175.510 0.236 0.000 1.223 156 N CA 0.063 53.132 53.050 0.031 0.000 0.896 156 N CB 0.872 39.358 38.487 -0.001 0.000 1.064 156 N HN 0.276 nan 8.380 nan 0.000 0.518 157 I N 0.405 121.168 120.570 0.321 0.000 2.545 157 I HA 0.709 4.879 4.170 -0.000 0.000 0.292 157 I C -0.834 175.454 176.117 0.285 0.000 1.040 157 I CA -1.096 60.378 61.300 0.290 0.000 1.068 157 I CB 2.064 40.166 38.000 0.171 0.000 1.251 157 I HN -0.140 nan 8.210 nan 0.000 0.424 158 A N 5.123 128.065 122.820 0.203 0.000 2.469 158 A HA 0.862 5.182 4.320 -0.000 0.000 0.299 158 A C -1.109 176.508 177.584 0.055 0.000 1.098 158 A CA -0.543 51.498 52.037 0.006 0.000 0.737 158 A CB 1.999 20.858 19.000 -0.235 0.000 1.312 158 A HN 0.744 nan 8.150 nan 0.000 0.414 159 E N -0.371 119.801 120.200 -0.047 0.000 2.314 159 E HA 0.496 4.846 4.350 -0.000 0.000 0.272 159 E C -1.722 174.831 176.600 -0.078 0.000 0.884 159 E CA -0.794 55.594 56.400 -0.021 0.000 0.753 159 E CB 2.702 32.365 29.700 -0.061 0.000 1.213 159 E HN 0.597 nan 8.360 nan 0.000 0.432 160 V N 2.197 122.084 119.914 -0.046 0.000 2.444 160 V HA 0.363 4.483 4.120 -0.000 0.000 0.294 160 V C -0.801 175.198 176.094 -0.158 0.000 1.022 160 V CA -0.467 61.766 62.300 -0.111 0.000 0.850 160 V CB 0.830 32.609 31.823 -0.074 0.000 0.992 160 V HN 0.846 nan 8.190 nan 0.000 0.426 161 C N 8.384 127.545 119.300 -0.233 0.000 2.514 161 C HA 0.620 5.080 4.460 -0.000 0.000 0.392 161 C C 0.283 175.148 174.990 -0.209 0.000 1.294 161 C CA -0.353 58.479 59.018 -0.310 0.000 1.957 161 C CB -0.248 27.115 27.740 -0.628 0.000 2.541 161 C HN 0.897 nan 8.230 nan 0.000 0.569 162 M N 3.106 122.688 119.600 -0.030 0.000 2.263 162 M HA 0.267 4.746 4.480 -0.000 0.000 0.295 162 M C -0.433 175.966 176.300 0.164 0.000 1.028 162 M CA -0.379 54.932 55.300 0.019 0.000 0.921 162 M CB 1.505 34.076 32.600 -0.048 0.000 1.601 162 M HN 0.631 nan 8.290 nan 0.000 0.440 163 D N 1.845 122.331 120.400 0.143 0.000 2.372 163 D HA 0.371 5.010 4.640 -0.000 0.000 0.243 163 D C -0.248 176.086 176.300 0.057 0.000 1.297 163 D CA 0.289 54.372 54.000 0.138 0.000 0.958 163 D CB 1.086 41.943 40.800 0.094 0.000 1.114 163 D HN 0.728 nan 8.370 nan 0.000 0.496 164 A N -0.613 122.228 122.820 0.036 0.000 2.477 164 A HA 0.469 4.789 4.320 -0.000 0.000 0.246 164 A C 1.184 178.775 177.584 0.011 0.000 1.078 164 A CA 0.473 52.522 52.037 0.019 0.000 0.770 164 A CB -0.113 18.893 19.000 0.011 0.000 1.011 164 A HN 0.828 nan 8.150 nan 0.000 0.494 165 G N 0.553 109.357 108.800 0.007 0.000 2.203 165 G HA2 0.142 4.102 3.960 -0.000 0.000 0.263 165 G HA3 0.142 4.102 3.960 -0.000 0.000 0.263 165 G C 0.473 175.370 174.900 -0.006 0.000 1.012 165 G CA 0.681 45.785 45.100 0.007 0.000 0.749 165 G HN 2.084 nan 8.290 nan 0.000 0.512 166 A N -0.773 122.032 122.820 -0.025 0.000 2.295 166 A HA 1.065 5.384 4.320 -0.000 0.000 0.318 166 A C 0.443 177.977 177.584 -0.083 0.000 1.134 166 A CA 0.599 52.610 52.037 -0.043 0.000 0.827 166 A CB 1.572 20.549 19.000 -0.038 0.000 1.136 166 A HN 2.163 nan 8.150 nan 0.000 0.493 167 A N -0.045 122.731 122.820 -0.073 0.000 2.572 167 A HA 0.935 5.254 4.320 -0.000 0.000 0.295 167 A C -0.174 177.362 177.584 -0.079 0.000 1.072 167 A CA 0.008 51.990 52.037 -0.091 0.000 0.691 167 A CB 1.570 20.552 19.000 -0.031 0.000 1.291 167 A HN 2.410 nan 8.150 nan 0.000 0.404 168 G N -0.529 108.214 108.800 -0.096 0.000 2.506 168 G HA2 0.536 4.495 3.960 -0.000 0.000 0.292 168 G HA3 0.536 4.495 3.960 -0.000 0.000 0.292 168 G C -1.710 173.130 174.900 -0.100 0.000 1.425 168 G CA -0.416 44.630 45.100 -0.089 0.000 0.788 168 G HN 0.828 nan 8.290 nan 0.000 0.490 169 Q N -0.838 118.904 119.800 -0.097 0.000 2.309 169 Q HA 0.645 4.985 4.340 -0.000 0.000 0.264 169 Q C -0.833 175.076 176.000 -0.151 0.000 1.008 169 Q CA -0.734 55.005 55.803 -0.106 0.000 0.853 169 Q CB 2.263 30.964 28.738 -0.061 0.000 1.314 169 Q HN 0.327 nan 8.270 nan 0.000 0.448 170 V N 3.927 123.712 119.914 -0.216 0.000 3.166 170 V HA 0.045 4.164 4.120 -0.000 0.000 0.332 170 V C 0.556 176.479 176.094 -0.286 0.000 1.434 170 V CA 0.069 62.190 62.300 -0.299 0.000 1.121 170 V CB 0.081 31.639 31.823 -0.442 0.000 1.062 170 V HN 0.744 nan 8.190 nan 0.000 0.489 171 N N 2.171 120.786 118.700 -0.142 0.000 2.018 171 N HA -0.194 4.545 4.740 -0.000 0.000 0.196 171 N C 2.050 177.600 175.510 0.066 0.000 1.043 171 N CA 1.932 55.004 53.050 0.036 0.000 0.856 171 N CB -0.272 38.302 38.487 0.145 0.000 1.042 171 N HN 0.491 nan 8.380 nan 0.000 0.423 172 A N 0.618 123.444 122.820 0.010 0.000 2.032 172 A HA -0.152 4.168 4.320 -0.000 0.000 0.221 172 A C 2.034 179.616 177.584 -0.003 0.000 1.165 172 A CA 1.079 53.124 52.037 0.014 0.000 0.645 172 A CB -0.596 18.395 19.000 -0.016 0.000 0.807 172 A HN 0.346 nan 8.150 nan 0.000 0.453 173 L N -0.957 120.204 121.223 -0.102 0.000 2.145 173 L HA 0.074 4.414 4.340 -0.000 0.000 0.201 173 L C 2.165 178.935 176.870 -0.167 0.000 1.075 173 L CA 1.277 55.998 54.840 -0.198 0.000 0.773 173 L CB -0.404 41.434 42.059 -0.368 0.000 0.936 173 L HN 0.416 nan 8.230 nan 0.000 0.451 174 L N 0.359 121.476 121.223 -0.177 0.000 2.313 174 L HA 0.080 4.420 4.340 -0.000 0.000 0.214 174 L C 1.232 178.358 176.870 0.428 0.000 1.119 174 L CA 0.089 54.911 54.840 -0.029 0.000 0.809 174 L CB -0.465 41.338 42.059 -0.427 0.000 0.933 174 L HN 0.179 nan 8.230 nan 0.000 0.449 175 A N 1.913 124.985 122.820 0.418 0.000 2.454 175 A HA 0.364 4.684 4.320 -0.000 0.000 0.260 175 A C -1.985 175.768 177.584 0.281 0.000 1.106 175 A CA -1.096 51.160 52.037 0.365 0.000 0.780 175 A CB -0.454 18.690 19.000 0.240 0.000 1.044 175 A HN -0.015 nan 8.150 nan 0.000 0.498 176 P HA 0.141 nan 4.420 nan 0.000 0.272 176 P C -0.324 177.044 177.300 0.113 0.000 1.240 176 P CA -0.364 62.830 63.100 0.157 0.000 0.791 176 P CB 0.571 32.360 31.700 0.149 0.000 0.978 177 R N 0.713 121.265 120.500 0.086 0.000 2.623 177 R HA 0.051 4.391 4.340 -0.000 0.000 0.271 177 R C 1.076 177.401 176.300 0.042 0.000 1.043 177 R CA -0.099 56.035 56.100 0.058 0.000 1.083 177 R CB 0.131 30.455 30.300 0.040 0.000 0.974 177 R HN 0.463 nan 8.270 nan 0.000 0.436 178 R N 1.459 121.975 120.500 0.026 0.000 2.494 178 R HA -0.144 4.196 4.340 -0.000 0.000 0.291 178 R C 0.716 177.019 176.300 0.004 0.000 0.953 178 R CA 1.573 57.678 56.100 0.007 0.000 1.098 178 R CB -0.034 30.267 30.300 0.003 0.000 0.911 178 R HN 0.931 nan 8.270 nan 0.000 0.407 179 G N 3.226 112.023 108.800 -0.005 0.000 2.234 179 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.235 179 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.235 179 G C 0.637 175.535 174.900 -0.004 0.000 0.997 179 G CA 0.306 45.401 45.100 -0.007 0.000 0.623 179 G HN 0.689 nan 8.290 nan 0.000 0.514 180 D N 0.917 121.325 120.400 0.013 0.000 2.120 180 D HA 0.428 5.068 4.640 -0.000 0.000 0.202 180 D C 1.401 177.706 176.300 0.009 0.000 0.972 180 D CA 1.902 55.918 54.000 0.026 0.000 0.837 180 D CB -0.049 40.797 40.800 0.077 0.000 0.989 180 D HN 1.089 nan 8.370 nan 0.000 0.469 181 A N -0.708 122.133 122.820 0.034 0.000 2.469 181 A HA 0.550 4.870 4.320 -0.000 0.000 0.299 181 A C 0.119 177.689 177.584 -0.024 0.000 1.098 181 A CA -0.481 51.565 52.037 0.016 0.000 0.737 181 A CB 2.106 21.207 19.000 0.167 0.000 1.312 181 A HN -0.028 nan 8.150 nan 0.000 0.414 182 V N 0.565 120.458 119.914 -0.035 0.000 3.635 182 V HA 0.453 4.572 4.120 -0.000 0.000 0.266 182 V C 0.216 176.264 176.094 -0.077 0.000 1.316 182 V CA 1.235 63.498 62.300 -0.060 0.000 1.060 182 V CB -0.264 31.534 31.823 -0.042 0.000 0.820 182 V HN 0.798 nan 8.190 nan 0.000 0.447 183 M N 0.031 119.618 119.600 -0.020 0.000 2.365 183 M HA 0.473 4.953 4.480 -0.000 0.000 0.288 183 M C -2.389 173.996 176.300 0.142 0.000 1.152 183 M CA -0.246 55.048 55.300 -0.010 0.000 0.948 183 M CB 2.404 34.995 32.600 -0.014 0.000 1.729 183 M HN -0.049 nan 8.290 nan 0.000 0.487 184 I N 3.711 124.388 120.570 0.178 0.000 2.545 184 I HA 0.395 4.565 4.170 -0.000 0.000 0.292 184 I C -1.660 174.655 176.117 0.330 0.000 1.040 184 I CA -0.705 60.828 61.300 0.388 0.000 1.068 184 I CB 2.144 40.451 38.000 0.512 0.000 1.251 184 I HN 0.656 nan 8.210 nan 0.000 0.424 185 Y N 6.461 127.005 120.300 0.407 0.000 2.330 185 Y HA 0.512 5.062 4.550 -0.000 0.000 0.336 185 Y C -0.210 175.938 175.900 0.414 0.000 1.036 185 Y CA -0.388 57.905 58.100 0.322 0.000 1.125 185 Y CB 1.354 39.971 38.460 0.261 0.000 1.194 185 Y HN 0.389 nan 8.280 nan 0.000 0.469 186 F N 1.844 122.010 119.950 0.360 0.000 2.662 186 F HA 0.869 5.395 4.527 -0.000 0.000 0.312 186 F C -1.791 174.184 175.800 0.291 0.000 1.113 186 F CA -1.664 56.527 58.000 0.318 0.000 0.951 186 F CB 0.656 39.852 39.000 0.328 0.000 1.344 186 F HN 0.206 nan 8.300 nan 0.000 0.462 187 V N -0.231 120.054 119.914 0.618 0.000 2.914 187 V HA 0.745 4.865 4.120 -0.000 0.000 0.314 187 V C -1.337 175.051 176.094 0.489 0.000 1.084 187 V CA -0.856 61.686 62.300 0.402 0.000 0.963 187 V CB 1.794 33.711 31.823 0.158 0.000 1.025 187 V HN 1.302 nan 8.190 nan 0.000 0.432 188 W N 2.790 124.182 121.300 0.152 0.000 2.882 188 W HA 0.950 5.610 4.660 -0.000 0.000 0.345 188 W C -1.135 175.303 176.519 -0.135 0.000 1.125 188 W CA -0.801 56.451 57.345 -0.155 0.000 1.167 188 W CB 1.932 31.174 29.460 -0.363 0.000 1.431 188 W HN 1.003 nan 8.180 nan 0.000 0.543 189 R N 1.281 121.660 120.500 -0.202 0.000 2.664 189 R HA 0.419 4.759 4.340 -0.000 0.000 0.260 189 R C -3.296 172.958 176.300 -0.076 0.000 1.062 189 R CA -1.484 54.397 56.100 -0.364 0.000 0.902 189 R CB 1.517 31.625 30.300 -0.320 0.000 1.258 189 R HN 0.236 nan 8.270 nan 0.000 0.465 190 P HA 0.290 nan 4.420 nan 0.000 0.276 190 P C -0.317 176.990 177.300 0.012 0.000 1.244 190 P CA -0.608 62.518 63.100 0.043 0.000 0.801 190 P CB 0.981 32.733 31.700 0.086 0.000 1.006 191 L N 2.572 123.817 121.223 0.037 0.000 2.257 191 L HA 0.278 4.618 4.340 -0.000 0.000 0.290 191 L C 2.030 178.995 176.870 0.158 0.000 1.044 191 L CA -0.459 54.432 54.840 0.085 0.000 0.810 191 L CB 1.252 43.376 42.059 0.108 0.000 1.193 191 L HN 0.465 nan 8.230 nan 0.000 0.425 192 R N 4.691 125.252 120.500 0.102 0.000 2.083 192 R HA -0.100 4.240 4.340 -0.000 0.000 0.237 192 R C 0.283 176.653 176.300 0.116 0.000 1.137 192 R CA 1.663 57.817 56.100 0.090 0.000 0.951 192 R CB -0.241 30.085 30.300 0.043 0.000 0.851 192 R HN 0.664 nan 8.270 nan 0.000 0.434 193 I N -2.248 118.397 120.570 0.125 0.000 2.608 193 I HA 0.615 4.784 4.170 -0.000 0.000 0.295 193 I C -0.679 175.560 176.117 0.204 0.000 1.049 193 I CA -1.286 60.062 61.300 0.080 0.000 1.063 193 I CB 2.238 40.240 38.000 0.004 0.000 1.248 193 I HN 0.103 nan 8.210 nan 0.000 0.424 194 F N 3.139 123.101 119.950 0.021 0.000 3.129 194 F HA 0.908 5.434 4.527 -0.000 0.000 0.326 194 F C -0.964 174.856 175.800 0.033 0.000 1.202 194 F CA -1.060 56.961 58.000 0.035 0.000 0.929 194 F CB 0.672 39.707 39.000 0.057 0.000 1.473 194 F HN 0.901 nan 8.300 nan 0.000 0.512 195 C N 0.227 119.655 119.300 0.214 0.000 2.889 195 C HA 0.809 5.269 4.460 -0.000 0.000 0.307 195 C C -0.817 174.268 174.990 0.159 0.000 1.251 195 C CA -0.467 58.573 59.018 0.036 0.000 1.593 195 C CB 1.236 29.012 27.740 0.059 0.000 2.104 195 C HN 1.037 nan 8.230 nan 0.000 0.476 196 D N 0.754 121.175 120.400 0.036 0.000 2.451 196 D HA 0.409 5.049 4.640 -0.000 0.000 0.259 196 D C -2.148 174.232 176.300 0.133 0.000 1.201 196 D CA -1.987 52.064 54.000 0.085 0.000 1.028 196 D CB -0.335 40.449 40.800 -0.028 0.000 1.095 196 D HN 0.322 nan 8.370 nan 0.000 0.539 197 P HA -0.042 nan 4.420 nan 0.000 0.228 197 P C 0.676 178.024 177.300 0.081 0.000 1.151 197 P CA 1.139 64.323 63.100 0.141 0.000 0.770 197 P CB 0.184 31.982 31.700 0.163 0.000 0.786 198 Q N -2.157 117.675 119.800 0.053 0.000 2.356 198 Q HA 0.302 4.642 4.340 -0.000 0.000 0.205 198 Q C 1.411 177.423 176.000 0.020 0.000 0.901 198 Q CA 0.770 56.591 55.803 0.030 0.000 0.938 198 Q CB -0.104 28.643 28.738 0.015 0.000 1.081 198 Q HN 0.169 nan 8.270 nan 0.000 0.517 199 G N -0.877 107.938 108.800 0.025 0.000 2.179 199 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.220 199 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.220 199 G C 0.170 175.068 174.900 -0.004 0.000 0.990 199 G CA -0.191 44.919 45.100 0.016 0.000 0.646 199 G HN 0.507 nan 8.290 nan 0.000 0.517 200 A N 0.606 123.414 122.820 -0.021 0.000 2.363 200 A HA 0.739 5.058 4.320 -0.000 0.000 0.270 200 A C 0.866 178.394 177.584 -0.093 0.000 1.121 200 A CA 0.745 52.752 52.037 -0.050 0.000 0.800 200 A CB 0.510 19.477 19.000 -0.055 0.000 1.052 200 A HN 1.052 nan 8.150 nan 0.000 0.493 201 S N 0.643 116.282 115.700 -0.102 0.000 2.562 201 S HA 0.409 4.879 4.470 -0.000 0.000 0.281 201 S C -0.323 174.125 174.600 -0.253 0.000 1.333 201 S CA 0.119 58.225 58.200 -0.156 0.000 1.052 201 S CB 0.259 63.395 63.200 -0.108 0.000 0.884 201 S HN 0.546 nan 8.310 nan 0.000 0.506 202 L N 2.418 123.372 121.223 -0.448 0.000 2.393 202 L HA 0.510 4.850 4.340 -0.000 0.000 0.260 202 L C -0.724 175.765 176.870 -0.635 0.000 1.002 202 L CA -0.288 54.185 54.840 -0.612 0.000 0.818 202 L CB 2.090 43.550 42.059 -0.999 0.000 1.369 202 L HN 0.677 nan 8.230 nan 0.000 0.412 203 E N 0.916 120.911 120.200 -0.343 0.000 2.212 203 E HA 0.485 4.835 4.350 -0.000 0.000 0.268 203 E C -0.990 175.671 176.600 0.103 0.000 0.902 203 E CA -0.866 55.481 56.400 -0.088 0.000 0.779 203 E CB 1.859 31.540 29.700 -0.031 0.000 1.172 203 E HN 0.413 nan 8.360 nan 0.000 0.409 204 S N 1.171 117.050 115.700 0.298 0.000 2.562 204 S HA 0.247 4.716 4.470 -0.000 0.000 0.281 204 S C 0.085 174.776 174.600 0.151 0.000 1.333 204 S CA -0.505 57.880 58.200 0.309 0.000 1.052 204 S CB 0.682 64.019 63.200 0.228 0.000 0.884 204 S HN 0.587 nan 8.310 nan 0.000 0.506 205 A N 5.089 127.985 122.820 0.126 0.000 2.445 205 A HA 0.466 4.785 4.320 -0.000 0.000 0.242 205 A C -1.828 175.803 177.584 0.078 0.000 1.075 205 A CA -1.026 51.060 52.037 0.080 0.000 0.777 205 A CB -0.378 18.661 19.000 0.064 0.000 1.013 205 A HN 0.581 nan 8.150 nan 0.000 0.493 206 P HA 0.379 nan 4.420 nan 0.000 0.276 206 P C 0.656 178.011 177.300 0.091 0.000 1.261 206 P CA 0.901 64.046 63.100 0.075 0.000 0.800 206 P CB 0.823 32.559 31.700 0.059 0.000 1.066 207 G N -0.416 108.455 108.800 0.118 0.000 2.148 207 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.254 207 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.254 207 G C 0.309 175.323 174.900 0.190 0.000 0.981 207 G CA 0.422 45.617 45.100 0.159 0.000 0.670 207 G HN 0.923 nan 8.290 nan 0.000 0.528 208 T N -0.559 114.087 114.554 0.154 0.000 2.930 208 T HA 0.601 4.951 4.350 -0.000 0.000 0.306 208 T C 0.055 174.854 174.700 0.165 0.000 1.045 208 T CA 0.351 62.484 62.100 0.055 0.000 1.134 208 T CB 1.307 70.244 68.868 0.115 0.000 0.961 208 T HN 1.504 nan 8.240 nan 0.000 0.545 209 F N -0.244 119.690 119.950 -0.026 0.000 2.629 209 F HA 0.833 5.360 4.527 -0.000 0.000 0.316 209 F C -1.632 173.908 175.800 -0.433 0.000 1.081 209 F CA -1.869 56.075 58.000 -0.092 0.000 0.954 209 F CB 1.186 40.192 39.000 0.011 0.000 1.337 209 F HN 0.454 nan 8.300 nan 0.000 0.474 210 V N 1.230 121.018 119.914 -0.211 0.000 2.623 210 V HA 0.622 4.742 4.120 -0.000 0.000 0.304 210 V C -0.740 175.371 176.094 0.028 0.000 1.054 210 V CA -0.367 61.716 62.300 -0.361 0.000 0.882 210 V CB 2.121 33.269 31.823 -1.125 0.000 1.002 210 V HN 1.113 nan 8.190 nan 0.000 0.424 211 T N 1.862 116.465 114.554 0.082 0.000 2.823 211 T HA 0.789 5.139 4.350 -0.000 0.000 0.279 211 T C -0.797 173.926 174.700 0.039 0.000 0.998 211 T CA -0.754 61.393 62.100 0.079 0.000 0.994 211 T CB 1.727 70.640 68.868 0.076 0.000 0.960 211 T HN 0.291 nan 8.240 nan 0.000 0.448 212 V N 3.428 123.373 119.914 0.051 0.000 2.350 212 V HA 0.413 4.533 4.120 -0.000 0.000 0.285 212 V C 0.170 176.312 176.094 0.080 0.000 1.014 212 V CA -0.383 61.947 62.300 0.051 0.000 0.831 212 V CB 0.671 32.525 31.823 0.052 0.000 1.000 212 V HN 1.159 nan 8.190 nan 0.000 0.433 213 D N 4.220 124.675 120.400 0.093 0.000 2.835 213 D HA -0.170 4.470 4.640 -0.000 0.000 0.230 213 D C 1.319 177.653 176.300 0.057 0.000 1.130 213 D CA 1.992 56.046 54.000 0.089 0.000 0.738 213 D CB -1.105 39.756 40.800 0.101 0.000 1.090 213 D HN 1.358 nan 8.370 nan 0.000 0.433 214 G N -2.163 106.664 108.800 0.045 0.000 2.267 214 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.257 214 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.257 214 G C 0.480 175.391 174.900 0.018 0.000 0.998 214 G CA 0.421 45.536 45.100 0.025 0.000 0.620 214 G HN 0.874 nan 8.290 nan 0.000 0.529 215 V N 2.323 122.257 119.914 0.033 0.000 2.530 215 V HA 0.325 4.445 4.120 -0.000 0.000 0.282 215 V C 0.815 176.936 176.094 0.045 0.000 1.048 215 V CA -0.529 61.791 62.300 0.032 0.000 0.997 215 V CB 1.613 33.461 31.823 0.042 0.000 0.987 215 V HN 0.500 nan 8.190 nan 0.000 0.477 216 N N 4.204 122.925 118.700 0.036 0.000 2.442 216 N HA 0.212 4.952 4.740 -0.000 0.000 0.265 216 N C -0.943 174.640 175.510 0.122 0.000 1.138 216 N CA -0.228 52.862 53.050 0.067 0.000 0.956 216 N CB 1.417 39.917 38.487 0.021 0.000 1.067 216 N HN 0.413 nan 8.380 nan 0.000 0.474 217 V N 2.229 122.262 119.914 0.198 0.000 2.547 217 V HA 0.554 4.673 4.120 -0.000 0.000 0.299 217 V C 0.425 176.798 176.094 0.466 0.000 1.040 217 V CA -0.961 61.502 62.300 0.272 0.000 0.913 217 V CB 1.248 33.236 31.823 0.276 0.000 0.992 217 V HN 0.812 nan 8.190 nan 0.000 0.449 218 A N 3.222 126.227 122.820 0.308 0.000 2.302 218 A HA 0.823 5.143 4.320 -0.000 0.000 0.285 218 A C 0.480 178.011 177.584 -0.088 0.000 1.105 218 A CA -0.097 52.060 52.037 0.201 0.000 0.816 218 A CB 0.694 19.736 19.000 0.070 0.000 1.067 218 A HN 1.370 nan 8.150 nan 0.000 0.489 219 A N 0.352 122.848 122.820 -0.540 0.000 2.477 219 A HA 0.497 4.816 4.320 -0.000 0.000 0.246 219 A C 1.514 178.803 177.584 -0.491 0.000 1.078 219 A CA 0.750 52.127 52.037 -1.101 0.000 0.770 219 A CB -0.639 17.697 19.000 -1.108 0.000 1.011 219 A HN 2.719 nan 8.150 nan 0.000 0.494 220 G N 1.808 110.371 108.800 -0.395 0.000 2.217 220 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.246 220 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.246 220 G C -0.119 174.725 174.900 -0.094 0.000 0.990 220 G CA 0.361 45.349 45.100 -0.187 0.000 0.627 220 G HN 0.799 nan 8.290 nan 0.000 0.522 221 D N 0.590 120.942 120.400 -0.079 0.000 2.177 221 D HA 0.527 5.167 4.640 -0.000 0.000 0.247 221 D C 0.590 176.898 176.300 0.014 0.000 1.063 221 D CA -0.300 53.692 54.000 -0.014 0.000 0.867 221 D CB 1.903 42.708 40.800 0.009 0.000 1.168 221 D HN 0.160 nan 8.370 nan 0.000 0.445 222 V N 2.445 122.381 119.914 0.037 0.000 2.479 222 V HA 0.149 4.269 4.120 -0.000 0.000 0.281 222 V C 0.467 176.583 176.094 0.037 0.000 1.031 222 V CA -0.351 61.993 62.300 0.074 0.000 1.038 222 V CB 1.161 33.057 31.823 0.121 0.000 0.981 222 V HN 0.317 nan 8.190 nan 0.000 0.478 223 V N 5.183 125.036 119.914 -0.101 0.000 2.495 223 V HA 0.890 5.010 4.120 -0.000 0.000 0.298 223 V C 0.301 176.246 176.094 -0.247 0.000 1.031 223 V CA -0.427 61.738 62.300 -0.226 0.000 0.871 223 V CB 1.636 33.184 31.823 -0.458 0.000 0.988 223 V HN 1.046 nan 8.190 nan 0.000 0.432 224 A N 6.980 129.691 122.820 -0.181 0.000 2.279 224 A HA 0.592 4.912 4.320 -0.000 0.000 0.306 224 A C -0.980 176.563 177.584 -0.068 0.000 1.300 224 A CA -0.434 51.386 52.037 -0.361 0.000 0.925 224 A CB 0.035 18.822 19.000 -0.355 0.000 1.152 224 A HN 1.168 nan 8.150 nan 0.000 0.544 225 W N 3.960 125.147 121.300 -0.189 0.000 2.520 225 W HA 0.441 5.100 4.660 -0.000 0.000 0.323 225 W C 0.429 176.946 176.519 -0.003 0.000 1.062 225 W CA -1.238 56.105 57.345 -0.002 0.000 1.215 225 W CB 1.162 30.762 29.460 0.234 0.000 1.340 225 W HN 0.753 nan 8.180 nan 0.000 0.516 226 N N 2.064 120.620 118.700 -0.240 0.000 2.398 226 N HA -0.018 4.722 4.740 -0.000 0.000 0.188 226 N C 0.614 175.721 175.510 -0.672 0.000 1.122 226 N CA 1.017 53.855 53.050 -0.353 0.000 0.866 226 N CB 0.092 38.481 38.487 -0.165 0.000 0.970 226 N HN 0.509 nan 8.380 nan 0.000 0.462 227 T N -1.532 112.071 114.554 -1.584 0.000 7.113 227 T HA -0.131 4.219 4.350 -0.000 0.000 0.290 227 T C 0.584 174.762 174.700 -0.870 0.000 2.138 227 T CA 1.249 62.437 62.100 -1.521 0.000 3.555 227 T CB -1.052 67.423 68.868 -0.654 0.000 1.347 227 T HN 0.269 nan 8.240 nan 0.000 0.958 228 I N 0.452 120.718 120.570 -0.507 0.000 2.899 228 I HA 0.427 4.597 4.170 -0.000 0.000 0.257 228 I C 1.835 178.006 176.117 0.090 0.000 1.115 228 I CA 0.834 62.056 61.300 -0.131 0.000 1.451 228 I CB -1.449 36.497 38.000 -0.089 0.000 1.251 228 I HN 0.435 nan 8.210 nan 0.000 0.456 229 A N 4.269 127.195 122.820 0.176 0.000 2.547 229 A HA 0.179 4.498 4.320 -0.000 0.000 0.233 229 A C -2.078 175.751 177.584 0.408 0.000 1.067 229 A CA -0.446 51.765 52.037 0.290 0.000 0.763 229 A CB -1.081 18.093 19.000 0.289 0.000 1.007 229 A HN 0.119 nan 8.150 nan 0.000 0.506 230 P HA 0.217 nan 4.420 nan 0.000 0.271 230 P C -0.862 176.475 177.300 0.062 0.000 1.220 230 P CA 0.116 63.296 63.100 0.134 0.000 0.768 230 P CB 0.857 32.604 31.700 0.077 0.000 0.848 231 V N 5.259 125.141 119.914 -0.054 0.000 2.334 231 V HA 0.259 4.378 4.120 -0.000 0.000 0.281 231 V C 0.316 176.317 176.094 -0.156 0.000 1.016 231 V CA -0.525 61.658 62.300 -0.195 0.000 0.832 231 V CB 0.780 32.301 31.823 -0.504 0.000 0.999 231 V HN 0.542 nan 8.190 nan 0.000 0.439 232 N N 3.178 121.827 118.700 -0.084 0.000 2.417 232 N HA 0.655 5.395 4.740 -0.000 0.000 0.300 232 N C -1.115 174.332 175.510 -0.104 0.000 1.102 232 N CA -0.369 52.644 53.050 -0.061 0.000 0.886 232 N CB 2.923 41.428 38.487 0.030 0.000 1.203 232 N HN 0.372 nan 8.380 nan 0.000 0.496 233 V N 0.156 119.967 119.914 -0.170 0.000 2.656 233 V HA 0.806 4.925 4.120 -0.000 0.000 0.307 233 V C -0.269 175.557 176.094 -0.446 0.000 1.051 233 V CA -0.439 61.675 62.300 -0.310 0.000 0.893 233 V CB 1.862 33.554 31.823 -0.219 0.000 0.999 233 V HN 0.803 nan 8.190 nan 0.000 0.426 234 G N 2.808 111.075 108.800 -0.887 0.000 2.638 234 G HA2 0.500 4.460 3.960 -0.000 0.000 0.302 234 G HA3 0.500 4.460 3.960 -0.000 0.000 0.302 234 G C -1.271 173.183 174.900 -0.743 0.000 1.365 234 G CA -0.641 43.866 45.100 -0.988 0.000 0.987 234 G HN 0.629 nan 8.290 nan 0.000 0.495 235 N N 1.898 120.380 118.700 -0.363 0.000 2.790 235 N HA 0.368 5.108 4.740 -0.000 0.000 0.256 235 N C -1.350 174.118 175.510 -0.071 0.000 1.409 235 N CA -1.839 51.105 53.050 -0.178 0.000 0.799 235 N CB 2.176 40.600 38.487 -0.104 0.000 1.170 235 N HN 0.196 nan 8.380 nan 0.000 0.507 236 P HA 0.036 nan 4.420 nan 0.000 0.221 236 P C 0.920 178.248 177.300 0.045 0.000 1.150 236 P CA 0.388 63.522 63.100 0.056 0.000 0.800 236 P CB 0.076 31.863 31.700 0.145 0.000 0.787 237 G N 0.378 109.203 108.800 0.042 0.000 2.855 237 G HA2 0.117 4.077 3.960 -0.000 0.000 0.248 237 G HA3 0.117 4.077 3.960 -0.000 0.000 0.248 237 G C 1.017 175.934 174.900 0.030 0.000 1.243 237 G CA 0.356 45.480 45.100 0.041 0.000 0.881 237 G HN 0.245 nan 8.290 nan 0.000 0.598 238 A N -0.241 122.595 122.820 0.026 0.000 2.345 238 A HA 0.396 4.715 4.320 -0.000 0.000 0.225 238 A C 1.199 178.790 177.584 0.011 0.000 1.243 238 A CA 0.324 52.371 52.037 0.017 0.000 0.875 238 A CB -0.159 18.848 19.000 0.013 0.000 0.929 238 A HN 0.782 nan 8.150 nan 0.000 0.502 239 R N -1.486 119.026 120.500 0.019 0.000 2.855 239 R HA 0.681 5.021 4.340 -0.000 0.000 0.266 239 R C -0.806 175.517 176.300 0.039 0.000 1.034 239 R CA -1.061 55.047 56.100 0.012 0.000 0.944 239 R CB 0.910 31.213 30.300 0.006 0.000 1.219 239 R HN 0.077 nan 8.270 nan 0.000 0.474 240 R N 0.570 121.089 120.500 0.033 0.000 2.738 240 R HA 0.301 4.641 4.340 -0.000 0.000 0.268 240 R C -0.496 175.942 176.300 0.231 0.000 1.062 240 R CA 0.218 56.370 56.100 0.086 0.000 1.158 240 R CB 0.838 31.066 30.300 -0.121 0.000 1.046 240 R HN 0.587 nan 8.270 nan 0.000 0.493 241 S N 0.726 116.524 115.700 0.163 0.000 2.579 241 S HA 0.544 5.014 4.470 -0.000 0.000 0.272 241 S C -0.879 173.597 174.600 -0.206 0.000 1.141 241 S CA -0.721 57.503 58.200 0.040 0.000 0.843 241 S CB 1.653 64.878 63.200 0.042 0.000 1.122 241 S HN 0.369 nan 8.310 nan 0.000 0.468 242 I N 2.215 122.531 120.570 -0.424 0.000 2.498 242 I HA 0.414 4.584 4.170 -0.000 0.000 0.290 242 I C -1.575 174.423 176.117 -0.198 0.000 1.032 242 I CA -0.759 60.310 61.300 -0.385 0.000 1.073 242 I CB 1.607 39.256 38.000 -0.585 0.000 1.251 242 I HN 0.276 nan 8.210 nan 0.000 0.426 243 L N 5.702 126.841 121.223 -0.140 0.000 2.329 243 L HA 0.468 4.807 4.340 -0.000 0.000 0.279 243 L C -0.151 176.612 176.870 -0.179 0.000 1.014 243 L CA -0.211 54.553 54.840 -0.125 0.000 0.814 243 L CB 1.589 43.548 42.059 -0.166 0.000 1.257 243 L HN 0.549 nan 8.230 nan 0.000 0.424 244 Q N 2.053 121.728 119.800 -0.208 0.000 2.282 244 Q HA 0.585 4.925 4.340 -0.000 0.000 0.260 244 Q C -1.812 173.987 176.000 -0.334 0.000 0.964 244 Q CA -0.480 55.229 55.803 -0.156 0.000 0.880 244 Q CB 1.254 29.957 28.738 -0.057 0.000 1.286 244 Q HN 0.459 nan 8.270 nan 0.000 0.445 245 F N 1.872 121.857 119.950 0.058 0.000 2.493 245 F HA 0.336 4.863 4.527 -0.001 0.000 0.329 245 F C -0.176 175.698 175.800 0.123 0.000 1.126 245 F CA -0.659 57.383 58.000 0.070 0.000 0.937 245 F CB 1.948 40.862 39.000 -0.143 0.000 1.146 245 F HN 0.535 nan 8.300 nan 0.000 0.442 246 E N 3.272 123.661 120.200 0.316 0.000 2.191 246 E HA 0.514 4.864 4.350 -0.000 0.000 0.263 246 E C -1.522 175.266 176.600 0.314 0.000 0.881 246 E CA -0.657 55.903 56.400 0.267 0.000 0.757 246 E CB 1.658 31.469 29.700 0.186 0.000 1.147 246 E HN 0.425 nan 8.360 nan 0.000 0.414 247 V N 6.586 126.655 119.914 0.259 0.000 2.508 247 V HA 0.051 4.171 4.120 -0.000 0.000 0.281 247 V C 1.213 177.432 176.094 0.208 0.000 1.041 247 V CA 0.125 62.568 62.300 0.238 0.000 1.016 247 V CB 0.967 32.807 31.823 0.029 0.000 0.984 247 V HN 0.841 nan 8.190 nan 0.000 0.478 248 L N 4.003 125.408 121.223 0.303 0.000 2.208 248 L HA 0.262 4.602 4.340 -0.000 0.000 0.196 248 L C 0.638 177.702 176.870 0.323 0.000 1.130 248 L CA 0.924 55.933 54.840 0.282 0.000 0.791 248 L CB 0.080 42.310 42.059 0.285 0.000 0.969 248 L HN 0.588 nan 8.230 nan 0.000 0.468 249 W N -0.037 121.383 121.300 0.199 0.000 2.882 249 W HA 0.416 5.076 4.660 -0.000 0.000 0.345 249 W C -1.818 174.914 176.519 0.355 0.000 1.125 249 W CA -0.801 56.650 57.345 0.176 0.000 1.167 249 W CB 2.012 31.491 29.460 0.031 0.000 1.431 249 W HN 0.044 nan 8.180 nan 0.000 0.543 250 Y N 3.077 123.498 120.300 0.202 0.000 2.313 250 Y HA 0.508 5.058 4.550 -0.000 0.000 0.320 250 Y C -0.686 175.331 175.900 0.195 0.000 1.171 250 Y CA -0.238 58.026 58.100 0.273 0.000 1.093 250 Y CB 0.898 39.444 38.460 0.144 0.000 1.224 250 Y HN 0.720 nan 8.280 nan 0.000 0.421 251 T N 0.000 114.629 114.554 0.124 0.000 3.816 251 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 251 T CA 0.000 62.103 62.100 0.006 0.000 1.349 251 T CB 0.000 68.806 68.868 -0.104 0.000 0.612 251 T HN 0.000 nan 8.240 nan 0.000 0.658