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_A 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 0.000 174.698 174.700 -0.003 0.000 1.109 126 T CA 0.000 62.091 62.100 -0.015 0.000 1.349 126 T CB 0.000 68.879 68.868 0.019 0.000 0.612 127 G N 0.929 109.720 108.800 -0.015 0.000 2.718 127 G HA2 0.630 4.590 3.960 -0.000 0.000 0.295 127 G HA3 0.630 4.590 3.960 -0.000 0.000 0.295 127 G C -2.329 172.406 174.900 -0.274 0.000 1.421 127 G CA -0.922 44.104 45.100 -0.124 0.000 0.902 127 G HN 0.490 nan 8.290 nan 0.000 0.501 128 P HA -0.115 nan 4.420 nan 0.000 0.221 128 P C 0.198 177.192 177.300 -0.509 0.000 1.145 128 P CA 1.143 63.792 63.100 -0.751 0.000 0.795 128 P CB 0.151 31.134 31.700 -1.195 0.000 0.775 129 Y N -0.410 119.743 120.300 -0.245 0.000 2.524 129 Y HA 0.497 5.047 4.550 0.000 0.000 0.266 129 Y C 1.353 177.083 175.900 -0.284 0.000 1.180 129 Y CA -1.631 56.238 58.100 -0.384 0.000 1.244 129 Y CB -1.067 37.054 38.460 -0.565 0.000 1.125 129 Y HN -0.106 nan 8.280 nan 0.000 0.524 130 A N 0.432 123.199 122.820 -0.088 0.000 2.492 130 A HA 0.501 4.821 4.320 -0.000 0.000 0.254 130 A C 1.494 179.045 177.584 -0.055 0.000 1.091 130 A CA 0.938 52.942 52.037 -0.055 0.000 0.768 130 A CB -0.590 18.384 19.000 -0.043 0.000 1.028 130 A HN 0.868 nan 8.150 nan 0.000 0.498 131 G N 0.897 109.667 108.800 -0.049 0.000 2.255 131 G HA2 0.217 4.177 3.960 -0.000 0.000 0.196 131 G HA3 0.217 4.177 3.960 -0.000 0.000 0.196 131 G C 0.574 175.440 174.900 -0.058 0.000 0.998 131 G CA 0.120 45.195 45.100 -0.042 0.000 0.656 131 G HN 2.043 nan 8.290 nan 0.000 0.490 132 A N 0.502 123.253 122.820 -0.115 0.000 2.445 132 A HA 0.644 4.964 4.320 -0.000 0.000 0.242 132 A C 1.747 179.319 177.584 -0.021 0.000 1.075 132 A CA 0.773 52.739 52.037 -0.119 0.000 0.777 132 A CB 0.826 19.664 19.000 -0.271 0.000 1.013 132 A HN 1.599 nan 8.150 nan 0.000 0.493 133 V N -1.082 118.845 119.914 0.020 0.000 3.649 133 V HA 0.275 4.394 4.120 -0.000 0.000 0.275 133 V C 0.203 176.317 176.094 0.032 0.000 1.281 133 V CA 1.111 63.424 62.300 0.022 0.000 1.143 133 V CB -1.702 30.133 31.823 0.019 0.000 0.892 133 V HN 0.913 nan 8.190 nan 0.000 0.441 134 E N 0.059 120.294 120.200 0.058 0.000 2.375 134 E HA 0.667 5.017 4.350 -0.000 0.000 0.280 134 E C -1.111 175.543 176.600 0.089 0.000 0.972 134 E CA -0.678 55.753 56.400 0.052 0.000 0.782 134 E CB 2.327 32.047 29.700 0.033 0.000 1.229 134 E HN 0.263 nan 8.360 nan 0.000 0.439 135 V N -1.282 118.669 119.914 0.061 0.000 3.164 135 V HA 0.727 4.847 4.120 -0.000 0.000 0.313 135 V C -0.859 175.247 176.094 0.021 0.000 1.188 135 V CA -0.760 61.585 62.300 0.075 0.000 1.058 135 V CB 1.549 33.416 31.823 0.073 0.000 1.110 135 V HN 0.967 nan 8.190 nan 0.000 0.453 136 Q N -0.398 119.408 119.800 0.010 0.000 2.615 136 Q HA 0.461 4.801 4.340 -0.000 0.000 0.298 136 Q C -1.103 174.890 176.000 -0.011 0.000 1.023 136 Q CA -0.855 54.932 55.803 -0.027 0.000 0.768 136 Q CB 2.286 30.988 28.738 -0.061 0.000 1.500 136 Q HN 0.817 nan 8.270 nan 0.000 0.441 137 Q N 1.377 121.164 119.800 -0.021 0.000 2.289 137 Q HA 0.125 4.465 4.340 -0.000 0.000 0.273 137 Q C -0.463 175.548 176.000 0.018 0.000 1.029 137 Q CA 0.005 55.809 55.803 0.002 0.000 0.896 137 Q CB 0.972 29.711 28.738 0.001 0.000 1.182 137 Q HN 0.635 nan 8.270 nan 0.000 0.385 138 S N 2.975 118.693 115.700 0.031 0.000 2.560 138 S HA 0.283 4.753 4.470 -0.000 0.000 0.284 138 S C 1.003 175.640 174.600 0.062 0.000 1.327 138 S CA 0.875 59.099 58.200 0.041 0.000 1.055 138 S CB 0.157 63.385 63.200 0.046 0.000 0.868 138 S HN 1.063 nan 8.310 nan 0.000 0.506 139 G N 3.528 112.369 108.800 0.069 0.000 2.184 139 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.264 139 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.264 139 G C 0.117 175.146 174.900 0.214 0.000 0.975 139 G CA 0.553 45.733 45.100 0.134 0.000 0.642 139 G HN 0.936 nan 8.290 nan 0.000 0.536 140 R N -0.096 120.497 120.500 0.156 0.000 2.207 140 R HA 0.540 4.880 4.340 -0.000 0.000 0.334 140 R C 0.064 176.507 176.300 0.239 0.000 1.013 140 R CA -0.935 55.283 56.100 0.197 0.000 0.858 140 R CB 0.117 30.479 30.300 0.104 0.000 1.094 140 R HN 0.227 nan 8.270 nan 0.000 0.457 141 Y N 4.808 125.246 120.300 0.230 0.000 2.632 141 Y HA 0.005 4.555 4.550 -0.000 0.000 0.329 141 Y C -1.276 174.763 175.900 0.232 0.000 1.174 141 Y CA 0.774 58.997 58.100 0.206 0.000 1.469 141 Y CB 0.344 38.971 38.460 0.278 0.000 1.242 141 Y HN 0.610 nan 8.280 nan 0.000 0.540 142 Y N 5.727 125.742 120.300 -0.475 0.000 2.379 142 Y HA 0.475 5.025 4.550 -0.000 0.000 0.342 142 Y C -1.923 173.730 175.900 -0.411 0.000 1.126 142 Y CA -1.246 56.677 58.100 -0.294 0.000 1.310 142 Y CB 0.509 38.879 38.460 -0.150 0.000 1.115 142 Y HN 0.340 nan 8.280 nan 0.000 0.505 143 V N 9.194 128.670 119.914 -0.729 0.000 2.327 143 V HA 0.294 4.414 4.120 -0.000 0.000 0.272 143 V C -1.596 174.227 176.094 -0.452 0.000 1.019 143 V CA -0.911 61.034 62.300 -0.591 0.000 0.814 143 V CB 1.304 32.903 31.823 -0.373 0.000 1.040 143 V HN 0.688 nan 8.190 nan 0.000 0.440 144 P HA -0.014 nan 4.420 nan 0.000 0.217 144 P C 0.303 177.491 177.300 -0.187 0.000 1.154 144 P CA 0.741 63.627 63.100 -0.357 0.000 0.841 144 P CB 1.031 32.493 31.700 -0.397 0.000 0.788 145 Q N -0.789 118.893 119.800 -0.196 0.000 2.323 145 Q HA 0.504 4.844 4.340 -0.000 0.000 0.271 145 Q C -0.181 175.747 176.000 -0.121 0.000 1.048 145 Q CA -0.132 55.598 55.803 -0.123 0.000 0.792 145 Q CB 2.325 31.001 28.738 -0.103 0.000 1.280 145 Q HN 0.287 nan 8.270 nan 0.000 0.441 146 G N 1.778 110.527 108.800 -0.085 0.000 2.587 146 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.212 146 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.212 146 G C -0.247 174.613 174.900 -0.067 0.000 1.327 146 G CA -0.207 44.848 45.100 -0.076 0.000 0.898 146 G HN 0.652 nan 8.290 nan 0.000 0.551 147 R N -0.004 120.457 120.500 -0.066 0.000 2.437 147 R HA 0.422 4.762 4.340 -0.000 0.000 0.257 147 R C 0.812 177.072 176.300 -0.066 0.000 0.927 147 R CA 1.036 57.108 56.100 -0.046 0.000 1.078 147 R CB 0.757 31.038 30.300 -0.032 0.000 1.161 147 R HN 1.027 nan 8.270 nan 0.000 0.529 148 T N -2.569 111.917 114.554 -0.113 0.000 2.843 148 T HA 0.557 4.907 4.350 -0.000 0.000 0.302 148 T C -1.173 173.411 174.700 -0.194 0.000 1.232 148 T CA -0.915 61.095 62.100 -0.150 0.000 1.009 148 T CB 2.638 71.420 68.868 -0.143 0.000 1.254 148 T HN 0.050 nan 8.240 nan 0.000 0.504 149 R N 0.153 120.516 120.500 -0.228 0.000 2.633 149 R HA 0.582 4.922 4.340 -0.000 0.000 0.255 149 R C -1.017 175.141 176.300 -0.236 0.000 1.106 149 R CA -0.467 55.492 56.100 -0.236 0.000 0.959 149 R CB 1.581 31.713 30.300 -0.280 0.000 1.259 149 R HN 1.175 nan 8.270 nan 0.000 0.453 150 G N 0.591 109.242 108.800 -0.248 0.000 2.498 150 G HA2 0.777 4.737 3.960 -0.000 0.000 0.312 150 G HA3 0.777 4.737 3.960 -0.000 0.000 0.312 150 G C -0.990 173.699 174.900 -0.351 0.000 1.230 150 G CA -0.454 44.468 45.100 -0.297 0.000 0.968 150 G HN 0.732 nan 8.290 nan 0.000 0.481 151 G N -1.341 107.206 108.800 -0.421 0.000 2.649 151 G HA2 0.547 4.507 3.960 -0.000 0.000 0.290 151 G HA3 0.547 4.507 3.960 -0.000 0.000 0.290 151 G C -1.931 172.602 174.900 -0.612 0.000 1.426 151 G CA -0.728 44.074 45.100 -0.497 0.000 0.794 151 G HN 0.455 nan 8.290 nan 0.000 0.483 152 Y N -0.170 120.057 120.300 -0.122 0.000 2.352 152 Y HA 0.508 5.058 4.550 0.000 0.000 0.326 152 Y C 1.171 177.051 175.900 -0.033 0.000 1.166 152 Y CA -0.980 57.056 58.100 -0.106 0.000 1.182 152 Y CB 1.601 39.999 38.460 -0.102 0.000 1.216 152 Y HN 0.201 nan 8.280 nan 0.000 0.474 153 I N 0.856 121.536 120.570 0.184 0.000 3.445 153 I HA 0.071 4.241 4.170 -0.000 0.000 0.288 153 I C 0.077 176.267 176.117 0.122 0.000 1.198 153 I CA 0.664 62.034 61.300 0.117 0.000 1.417 153 I CB -0.744 37.313 38.000 0.096 0.000 1.205 153 I HN 0.830 nan 8.210 nan 0.000 0.448 154 N N -1.902 116.894 118.700 0.159 0.000 3.427 154 N HA 0.061 4.801 4.740 -0.000 0.000 0.313 154 N C 0.218 175.812 175.510 0.140 0.000 1.491 154 N CA -0.078 53.041 53.050 0.114 0.000 0.870 154 N CB 0.034 38.569 38.487 0.079 0.000 1.763 154 N HN -0.302 nan 8.380 nan 0.000 0.502 155 S N -0.875 114.868 115.700 0.071 0.000 2.419 155 S HA -0.056 4.414 4.470 -0.000 0.000 0.235 155 S C 0.417 175.006 174.600 -0.018 0.000 1.019 155 S CA 1.580 59.791 58.200 0.019 0.000 0.982 155 S CB -0.760 62.418 63.200 -0.036 0.000 0.789 155 S HN 0.632 nan 8.310 nan 0.000 0.490 156 N N -0.451 118.289 118.700 0.066 0.000 2.159 156 N HA 0.391 5.131 4.740 -0.000 0.000 0.217 156 N C -0.653 174.998 175.510 0.235 0.000 1.223 156 N CA 0.028 53.099 53.050 0.035 0.000 0.896 156 N CB 1.012 39.511 38.487 0.021 0.000 1.064 156 N HN 0.244 nan 8.380 nan 0.000 0.518 157 I N 0.559 121.334 120.570 0.342 0.000 2.582 157 I HA 0.677 4.847 4.170 -0.000 0.000 0.292 157 I C -1.086 175.222 176.117 0.318 0.000 1.066 157 I CA -1.073 60.418 61.300 0.317 0.000 1.053 157 I CB 2.141 40.255 38.000 0.190 0.000 1.241 157 I HN -0.131 nan 8.210 nan 0.000 0.421 158 A N 5.006 127.964 122.820 0.229 0.000 2.435 158 A HA 0.818 5.138 4.320 -0.000 0.000 0.304 158 A C -1.092 176.527 177.584 0.057 0.000 1.064 158 A CA -0.516 51.532 52.037 0.017 0.000 0.727 158 A CB 1.812 20.678 19.000 -0.224 0.000 1.284 158 A HN 0.736 nan 8.150 nan 0.000 0.415 159 E N -0.326 119.849 120.200 -0.042 0.000 2.277 159 E HA 0.567 4.917 4.350 -0.000 0.000 0.266 159 E C -1.441 175.111 176.600 -0.080 0.000 0.901 159 E CA -0.859 55.541 56.400 -0.000 0.000 0.782 159 E CB 2.672 32.355 29.700 -0.028 0.000 1.228 159 E HN 0.772 nan 8.360 nan 0.000 0.424 160 V N 0.976 120.863 119.914 -0.045 0.000 2.482 160 V HA 0.423 4.543 4.120 -0.000 0.000 0.295 160 V C -0.865 175.142 176.094 -0.145 0.000 1.026 160 V CA -0.640 61.588 62.300 -0.121 0.000 0.856 160 V CB 0.727 32.474 31.823 -0.127 0.000 1.001 160 V HN 0.801 nan 8.190 nan 0.000 0.424 161 C N 7.662 126.831 119.300 -0.217 0.000 2.536 161 C HA 0.756 5.216 4.460 -0.000 0.000 0.396 161 C C 0.266 175.151 174.990 -0.176 0.000 1.279 161 C CA -0.332 58.525 59.018 -0.269 0.000 2.148 161 C CB 0.105 27.499 27.740 -0.576 0.000 2.584 161 C HN 0.952 nan 8.230 nan 0.000 0.579 162 M N 2.365 121.967 119.600 0.003 0.000 2.378 162 M HA 0.295 4.775 4.480 -0.000 0.000 0.289 162 M C -0.865 175.550 176.300 0.191 0.000 1.136 162 M CA -0.381 54.941 55.300 0.037 0.000 0.917 162 M CB 1.813 34.390 32.600 -0.038 0.000 1.669 162 M HN 0.612 nan 8.290 nan 0.000 0.461 163 D N 1.472 121.961 120.400 0.149 0.000 2.433 163 D HA 0.571 5.211 4.640 -0.000 0.000 0.255 163 D C -0.433 175.900 176.300 0.056 0.000 1.226 163 D CA 0.031 54.111 54.000 0.133 0.000 1.015 163 D CB 1.373 42.231 40.800 0.097 0.000 1.091 163 D HN 0.723 nan 8.370 nan 0.000 0.527 164 A N -0.593 122.248 122.820 0.034 0.000 2.477 164 A HA 0.481 4.801 4.320 -0.000 0.000 0.246 164 A C 0.951 178.543 177.584 0.013 0.000 1.078 164 A CA 0.416 52.466 52.037 0.022 0.000 0.770 164 A CB -0.400 18.608 19.000 0.014 0.000 1.011 164 A HN 0.885 nan 8.150 nan 0.000 0.494 165 G N 0.691 109.497 108.800 0.011 0.000 2.367 165 G HA2 0.257 4.217 3.960 -0.000 0.000 0.295 165 G HA3 0.257 4.217 3.960 -0.000 0.000 0.295 165 G C 0.221 175.117 174.900 -0.007 0.000 1.019 165 G CA 0.636 45.741 45.100 0.008 0.000 1.224 165 G HN 2.170 nan 8.290 nan 0.000 0.510 166 A N -0.416 122.386 122.820 -0.031 0.000 2.423 166 A HA 1.166 5.486 4.320 -0.000 0.000 0.304 166 A C 0.183 177.710 177.584 -0.094 0.000 1.104 166 A CA 0.172 52.178 52.037 -0.051 0.000 0.757 166 A CB 2.002 20.973 19.000 -0.049 0.000 1.313 166 A HN 2.317 nan 8.150 nan 0.000 0.423 167 A N -0.529 122.234 122.820 -0.095 0.000 2.587 167 A HA 0.967 5.287 4.320 -0.000 0.000 0.293 167 A C -0.250 177.262 177.584 -0.119 0.000 1.087 167 A CA -0.118 51.843 52.037 -0.127 0.000 0.692 167 A CB 1.655 20.613 19.000 -0.070 0.000 1.291 167 A HN 2.447 nan 8.150 nan 0.000 0.407 168 G N -0.484 108.231 108.800 -0.141 0.000 2.632 168 G HA2 0.537 4.497 3.960 -0.000 0.000 0.292 168 G HA3 0.537 4.497 3.960 -0.000 0.000 0.292 168 G C -1.621 173.194 174.900 -0.141 0.000 1.465 168 G CA -0.414 44.607 45.100 -0.132 0.000 0.824 168 G HN 0.826 nan 8.290 nan 0.000 0.509 169 Q N -0.210 119.514 119.800 -0.126 0.000 2.274 169 Q HA 0.638 4.978 4.340 -0.000 0.000 0.260 169 Q C -0.689 175.209 176.000 -0.171 0.000 0.974 169 Q CA -0.716 55.010 55.803 -0.128 0.000 0.876 169 Q CB 2.188 30.878 28.738 -0.080 0.000 1.297 169 Q HN 0.352 nan 8.270 nan 0.000 0.446 170 V N 4.091 123.867 119.914 -0.230 0.000 3.166 170 V HA 0.057 4.177 4.120 -0.000 0.000 0.332 170 V C 0.440 176.352 176.094 -0.304 0.000 1.434 170 V CA 0.078 62.188 62.300 -0.316 0.000 1.121 170 V CB 0.143 31.688 31.823 -0.464 0.000 1.062 170 V HN 0.758 nan 8.190 nan 0.000 0.489 171 N N 1.986 120.589 118.700 -0.161 0.000 2.069 171 N HA -0.157 4.583 4.740 -0.000 0.000 0.191 171 N C 1.966 177.517 175.510 0.068 0.000 1.031 171 N CA 1.819 54.882 53.050 0.022 0.000 0.852 171 N CB -0.210 38.356 38.487 0.132 0.000 1.018 171 N HN 0.522 nan 8.380 nan 0.000 0.423 172 A N 0.499 123.317 122.820 -0.004 0.000 2.019 172 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 172 A C 2.059 179.633 177.584 -0.017 0.000 1.164 172 A CA 0.820 52.861 52.037 0.006 0.000 0.644 172 A CB -0.512 18.474 19.000 -0.023 0.000 0.805 172 A HN 0.306 nan 8.150 nan 0.000 0.449 173 L N -0.707 120.441 121.223 -0.125 0.000 2.068 173 L HA 0.007 4.347 4.340 -0.000 0.000 0.204 173 L C 2.128 178.904 176.870 -0.157 0.000 1.076 173 L CA 1.548 56.252 54.840 -0.227 0.000 0.753 173 L CB -0.414 41.397 42.059 -0.413 0.000 0.910 173 L HN 0.438 nan 8.230 nan 0.000 0.439 174 L N 0.090 121.229 121.223 -0.139 0.000 2.446 174 L HA 0.132 4.472 4.340 -0.000 0.000 0.219 174 L C 1.236 178.379 176.870 0.454 0.000 1.116 174 L CA -0.009 54.887 54.840 0.092 0.000 0.844 174 L CB -0.428 41.478 42.059 -0.255 0.000 0.970 174 L HN 0.145 nan 8.230 nan 0.000 0.457 175 A N 2.049 125.092 122.820 0.372 0.000 2.444 175 A HA 0.310 4.630 4.320 -0.000 0.000 0.287 175 A C -1.690 176.034 177.584 0.234 0.000 1.195 175 A CA -1.169 51.052 52.037 0.306 0.000 0.858 175 A CB -0.388 18.737 19.000 0.209 0.000 1.117 175 A HN -0.015 nan 8.150 nan 0.000 0.521 176 P HA 0.027 nan 4.420 nan 0.000 0.323 176 P C -0.223 177.145 177.300 0.114 0.000 1.435 176 P CA 0.197 63.417 63.100 0.201 0.000 0.853 176 P CB 0.426 32.183 31.700 0.096 0.000 2.066 177 R N -0.497 120.049 120.500 0.077 0.000 2.343 177 R HA 0.310 4.650 4.340 -0.000 0.000 0.320 177 R C 0.404 176.728 176.300 0.040 0.000 0.956 177 R CA -0.834 55.298 56.100 0.054 0.000 0.836 177 R CB 0.976 31.302 30.300 0.042 0.000 1.151 177 R HN 0.282 nan 8.270 nan 0.000 0.450 178 R N 1.671 122.188 120.500 0.027 0.000 2.504 178 R HA -0.198 4.142 4.340 -0.000 0.000 0.302 178 R C 0.619 176.926 176.300 0.012 0.000 0.893 178 R CA 1.995 58.102 56.100 0.012 0.000 1.138 178 R CB -0.102 30.203 30.300 0.008 0.000 0.880 178 R HN 0.987 nan 8.270 nan 0.000 0.415 179 G N 3.243 112.047 108.800 0.007 0.000 2.424 179 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.207 179 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.207 179 G C 0.602 175.509 174.900 0.013 0.000 1.061 179 G CA 0.434 45.538 45.100 0.006 0.000 0.657 179 G HN 0.677 nan 8.290 nan 0.000 0.508 180 D N 1.716 122.134 120.400 0.031 0.000 2.120 180 D HA 0.441 5.081 4.640 -0.000 0.000 0.202 180 D C 1.745 178.091 176.300 0.076 0.000 0.972 180 D CA 1.700 55.729 54.000 0.049 0.000 0.837 180 D CB -0.478 40.368 40.800 0.076 0.000 0.989 180 D HN 1.048 nan 8.370 nan 0.000 0.469 181 A N -0.058 122.821 122.820 0.098 0.000 2.445 181 A HA 0.415 4.735 4.320 -0.000 0.000 0.242 181 A C 1.049 178.659 177.584 0.043 0.000 1.075 181 A CA 0.347 52.458 52.037 0.124 0.000 0.777 181 A CB 0.958 19.994 19.000 0.061 0.000 1.013 181 A HN 0.301 nan 8.150 nan 0.000 0.493 182 V N 1.744 121.694 119.914 0.060 0.000 3.668 182 V HA 0.663 4.783 4.120 -0.000 0.000 0.199 182 V C 0.290 176.365 176.094 -0.033 0.000 1.241 182 V CA 0.977 63.280 62.300 0.005 0.000 1.308 182 V CB -0.099 31.729 31.823 0.009 0.000 1.411 182 V HN 0.961 nan 8.190 nan 0.000 0.535 183 M N 0.494 120.108 119.600 0.024 0.000 2.421 183 M HA 0.637 5.116 4.480 -0.000 0.000 0.287 183 M C -2.180 174.165 176.300 0.075 0.000 1.183 183 M CA -0.325 54.943 55.300 -0.053 0.000 0.916 183 M CB 2.318 34.870 32.600 -0.080 0.000 1.701 183 M HN 0.364 nan 8.290 nan 0.000 0.470 184 I N 3.852 124.451 120.570 0.050 0.000 2.509 184 I HA 0.407 4.577 4.170 -0.000 0.000 0.293 184 I C -1.645 174.594 176.117 0.203 0.000 1.020 184 I CA -0.748 60.726 61.300 0.292 0.000 1.088 184 I CB 1.985 40.280 38.000 0.492 0.000 1.267 184 I HN 0.660 nan 8.210 nan 0.000 0.430 185 Y N 6.321 126.846 120.300 0.375 0.000 2.335 185 Y HA 0.557 5.107 4.550 -0.000 0.000 0.338 185 Y C -0.245 175.864 175.900 0.348 0.000 0.977 185 Y CA -0.694 57.557 58.100 0.252 0.000 1.114 185 Y CB 1.367 39.953 38.460 0.210 0.000 1.182 185 Y HN 0.397 nan 8.280 nan 0.000 0.463 186 F N 1.189 121.361 119.950 0.370 0.000 2.715 186 F HA 0.908 5.435 4.527 -0.000 0.000 0.318 186 F C -1.491 174.472 175.800 0.272 0.000 1.141 186 F CA -1.745 56.446 58.000 0.318 0.000 0.950 186 F CB 0.666 39.880 39.000 0.355 0.000 1.374 186 F HN 0.236 nan 8.300 nan 0.000 0.477 187 V N -1.133 119.124 119.914 0.572 0.000 3.040 187 V HA 0.790 4.910 4.120 -0.000 0.000 0.312 187 V C -1.609 174.715 176.094 0.383 0.000 1.115 187 V CA -0.900 61.609 62.300 0.348 0.000 0.998 187 V CB 2.047 33.945 31.823 0.126 0.000 1.042 187 V HN 1.380 nan 8.190 nan 0.000 0.433 188 W N 1.946 123.253 121.300 0.012 0.000 3.033 188 W HA 0.916 5.576 4.660 -0.000 0.000 0.336 188 W C -1.471 174.922 176.519 -0.210 0.000 1.173 188 W CA -0.811 56.328 57.345 -0.344 0.000 1.185 188 W CB 1.853 30.878 29.460 -0.725 0.000 1.425 188 W HN 0.906 nan 8.180 nan 0.000 0.536 189 R N 2.218 122.522 120.500 -0.326 0.000 2.629 189 R HA 0.468 4.808 4.340 -0.000 0.000 0.266 189 R C -3.070 173.140 176.300 -0.150 0.000 1.051 189 R CA -1.768 54.036 56.100 -0.494 0.000 0.895 189 R CB 1.956 32.065 30.300 -0.318 0.000 1.246 189 R HN 0.202 nan 8.270 nan 0.000 0.459 190 P HA 0.286 nan 4.420 nan 0.000 0.276 190 P C -0.337 176.968 177.300 0.008 0.000 1.244 190 P CA -0.537 62.591 63.100 0.047 0.000 0.801 190 P CB 0.952 32.709 31.700 0.094 0.000 1.006 191 L N 2.541 123.782 121.223 0.030 0.000 2.264 191 L HA 0.284 4.624 4.340 -0.000 0.000 0.289 191 L C 1.968 178.938 176.870 0.167 0.000 1.044 191 L CA -0.476 54.410 54.840 0.076 0.000 0.807 191 L CB 1.346 43.450 42.059 0.075 0.000 1.192 191 L HN 0.433 nan 8.230 nan 0.000 0.425 192 R N 4.621 125.192 120.500 0.118 0.000 2.081 192 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 192 R C 0.258 176.645 176.300 0.144 0.000 1.131 192 R CA 1.612 57.778 56.100 0.109 0.000 0.960 192 R CB -0.215 30.118 30.300 0.056 0.000 0.856 192 R HN 0.675 nan 8.270 nan 0.000 0.436 193 I N -2.624 118.042 120.570 0.160 0.000 2.686 193 I HA 0.615 4.785 4.170 -0.000 0.000 0.295 193 I C -0.860 175.404 176.117 0.246 0.000 1.114 193 I CA -1.249 60.124 61.300 0.122 0.000 1.038 193 I CB 2.315 40.331 38.000 0.027 0.000 1.238 193 I HN 0.059 nan 8.210 nan 0.000 0.420 194 F N 3.376 123.345 119.950 0.031 0.000 3.360 194 F HA 0.904 5.431 4.527 -0.000 0.000 0.327 194 F C -0.987 174.839 175.800 0.044 0.000 1.186 194 F CA -1.025 57.003 58.000 0.046 0.000 0.903 194 F CB 0.559 39.602 39.000 0.071 0.000 1.533 194 F HN 0.903 nan 8.300 nan 0.000 0.515 195 C N 0.109 119.539 119.300 0.217 0.000 3.080 195 C HA 0.808 5.268 4.460 -0.000 0.000 0.307 195 C C -0.996 174.088 174.990 0.156 0.000 1.311 195 C CA -0.487 58.544 59.018 0.021 0.000 1.533 195 C CB 1.260 29.030 27.740 0.051 0.000 1.970 195 C HN 1.046 nan 8.230 nan 0.000 0.467 196 D N 0.664 121.078 120.400 0.023 0.000 2.411 196 D HA 0.429 5.069 4.640 -0.000 0.000 0.251 196 D C -2.103 174.280 176.300 0.137 0.000 1.201 196 D CA -2.051 51.995 54.000 0.077 0.000 0.996 196 D CB -0.094 40.679 40.800 -0.044 0.000 1.101 196 D HN 0.340 nan 8.370 nan 0.000 0.504 197 P HA -0.067 nan 4.420 nan 0.000 0.228 197 P C 0.426 177.777 177.300 0.086 0.000 1.151 197 P CA 1.163 64.356 63.100 0.155 0.000 0.770 197 P CB 0.129 31.943 31.700 0.191 0.000 0.786 198 Q N -1.878 117.955 119.800 0.055 0.000 2.247 198 Q HA 0.373 4.713 4.340 -0.000 0.000 0.204 198 Q C 1.312 177.323 176.000 0.018 0.000 0.872 198 Q CA 0.561 56.382 55.803 0.030 0.000 0.951 198 Q CB -0.089 28.660 28.738 0.018 0.000 1.099 198 Q HN 0.162 nan 8.270 nan 0.000 0.501 199 G N -0.320 108.495 108.800 0.024 0.000 2.175 199 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 199 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 199 G C 0.268 175.162 174.900 -0.010 0.000 0.982 199 G CA -0.135 44.973 45.100 0.014 0.000 0.641 199 G HN 0.545 nan 8.290 nan 0.000 0.527 200 A N 0.406 123.209 122.820 -0.029 0.000 2.371 200 A HA 0.739 5.059 4.320 -0.000 0.000 0.257 200 A C 0.888 178.411 177.584 -0.102 0.000 1.089 200 A CA 0.802 52.804 52.037 -0.058 0.000 0.794 200 A CB 0.506 19.468 19.000 -0.064 0.000 1.029 200 A HN 1.074 nan 8.150 nan 0.000 0.488 201 S N 0.393 116.027 115.700 -0.110 0.000 2.562 201 S HA 0.461 4.931 4.470 -0.000 0.000 0.281 201 S C -0.374 174.070 174.600 -0.260 0.000 1.333 201 S CA 0.024 58.128 58.200 -0.160 0.000 1.052 201 S CB 0.331 63.468 63.200 -0.105 0.000 0.884 201 S HN 0.521 nan 8.310 nan 0.000 0.506 202 L N 2.129 123.078 121.223 -0.456 0.000 2.415 202 L HA 0.517 4.857 4.340 -0.000 0.000 0.256 202 L C -0.538 175.963 176.870 -0.615 0.000 1.010 202 L CA -0.304 54.156 54.840 -0.633 0.000 0.826 202 L CB 2.109 43.500 42.059 -1.113 0.000 1.405 202 L HN 0.666 nan 8.230 nan 0.000 0.410 203 E N 0.486 120.499 120.200 -0.312 0.000 2.238 203 E HA 0.488 4.838 4.350 -0.000 0.000 0.267 203 E C -0.984 175.740 176.600 0.206 0.000 0.887 203 E CA -0.776 55.608 56.400 -0.026 0.000 0.769 203 E CB 1.937 31.635 29.700 -0.003 0.000 1.187 203 E HN 0.455 nan 8.360 nan 0.000 0.416 204 S N 1.317 117.244 115.700 0.378 0.000 2.562 204 S HA 0.223 4.693 4.470 -0.000 0.000 0.281 204 S C 0.056 174.763 174.600 0.178 0.000 1.333 204 S CA -0.540 57.862 58.200 0.337 0.000 1.052 204 S CB 0.794 64.126 63.200 0.221 0.000 0.884 204 S HN 0.582 nan 8.310 nan 0.000 0.506 205 A N 5.025 127.934 122.820 0.149 0.000 2.445 205 A HA 0.438 4.758 4.320 -0.000 0.000 0.242 205 A C -1.915 175.727 177.584 0.097 0.000 1.075 205 A CA -1.119 50.978 52.037 0.101 0.000 0.777 205 A CB -0.425 18.626 19.000 0.084 0.000 1.013 205 A HN 0.577 nan 8.150 nan 0.000 0.493 206 P HA 0.360 nan 4.420 nan 0.000 0.275 206 P C 0.661 178.026 177.300 0.108 0.000 1.228 206 P CA 1.011 64.165 63.100 0.088 0.000 0.786 206 P CB 1.117 32.858 31.700 0.068 0.000 0.927 207 G N 0.815 109.698 108.800 0.138 0.000 2.176 207 G HA2 -0.198 3.762 3.960 -0.000 0.000 0.232 207 G HA3 -0.198 3.762 3.960 -0.000 0.000 0.232 207 G C 0.311 175.367 174.900 0.260 0.000 0.986 207 G CA 0.179 45.389 45.100 0.184 0.000 0.643 207 G HN 0.879 nan 8.290 nan 0.000 0.522 208 T N -0.246 114.435 114.554 0.212 0.000 2.903 208 T HA 0.575 4.925 4.350 -0.000 0.000 0.314 208 T C 0.030 174.890 174.700 0.266 0.000 1.078 208 T CA 0.632 62.810 62.100 0.131 0.000 1.114 208 T CB 1.292 70.256 68.868 0.159 0.000 0.987 208 T HN 1.632 nan 8.240 nan 0.000 0.548 209 F N -1.322 118.583 119.950 -0.074 0.000 2.686 209 F HA 0.770 5.297 4.527 -0.000 0.000 0.311 209 F C -1.840 173.692 175.800 -0.447 0.000 1.128 209 F CA -1.663 56.242 58.000 -0.159 0.000 0.946 209 F CB 1.069 40.054 39.000 -0.025 0.000 1.336 209 F HN 0.510 nan 8.300 nan 0.000 0.457 210 V N 1.116 120.877 119.914 -0.255 0.000 2.686 210 V HA 0.725 4.845 4.120 -0.000 0.000 0.306 210 V C -0.819 175.268 176.094 -0.012 0.000 1.065 210 V CA -0.249 61.836 62.300 -0.359 0.000 0.894 210 V CB 2.317 33.617 31.823 -0.872 0.000 1.004 210 V HN 1.127 nan 8.190 nan 0.000 0.424 211 T N 1.371 115.951 114.554 0.044 0.000 2.824 211 T HA 0.775 5.124 4.350 -0.000 0.000 0.282 211 T C -0.953 173.764 174.700 0.028 0.000 0.993 211 T CA -0.717 61.424 62.100 0.069 0.000 0.967 211 T CB 1.662 70.583 68.868 0.089 0.000 0.960 211 T HN 0.316 nan 8.240 nan 0.000 0.441 212 V N 3.697 123.637 119.914 0.044 0.000 2.326 212 V HA 0.426 4.545 4.120 -0.000 0.000 0.281 212 V C 0.123 176.261 176.094 0.074 0.000 1.015 212 V CA -0.253 62.068 62.300 0.036 0.000 0.823 212 V CB 0.526 32.377 31.823 0.046 0.000 1.009 212 V HN 1.203 nan 8.190 nan 0.000 0.436 213 D N 4.695 125.145 120.400 0.084 0.000 2.718 213 D HA -0.155 4.485 4.640 -0.000 0.000 0.242 213 D C 1.323 177.660 176.300 0.063 0.000 1.123 213 D CA 1.726 55.782 54.000 0.093 0.000 0.690 213 D CB -1.069 39.803 40.800 0.119 0.000 1.059 213 D HN 1.325 nan 8.370 nan 0.000 0.429 214 G N -1.419 107.411 108.800 0.050 0.000 2.238 214 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.270 214 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.270 214 G C 0.549 175.468 174.900 0.033 0.000 0.977 214 G CA 0.713 45.836 45.100 0.037 0.000 0.639 214 G HN 1.020 nan 8.290 nan 0.000 0.544 215 V N 1.252 121.193 119.914 0.043 0.000 2.481 215 V HA 0.397 4.517 4.120 -0.000 0.000 0.286 215 V C 0.611 176.736 176.094 0.052 0.000 1.042 215 V CA -1.135 61.191 62.300 0.042 0.000 0.928 215 V CB 1.748 33.601 31.823 0.049 0.000 0.986 215 V HN 0.376 nan 8.190 nan 0.000 0.462 216 N N 3.182 121.910 118.700 0.046 0.000 2.458 216 N HA 0.244 4.984 4.740 -0.000 0.000 0.270 216 N C -1.028 174.552 175.510 0.116 0.000 1.102 216 N CA -0.050 53.043 53.050 0.071 0.000 0.967 216 N CB 1.580 40.088 38.487 0.035 0.000 1.078 216 N HN 0.442 nan 8.380 nan 0.000 0.471 217 V N 2.751 122.774 119.914 0.181 0.000 2.384 217 V HA 0.450 4.570 4.120 -0.000 0.000 0.287 217 V C 0.414 176.793 176.094 0.476 0.000 1.020 217 V CA -1.034 61.424 62.300 0.264 0.000 0.850 217 V CB 1.016 32.994 31.823 0.258 0.000 0.987 217 V HN 0.768 nan 8.190 nan 0.000 0.436 218 A N 4.148 127.156 122.820 0.312 0.000 2.371 218 A HA 0.748 5.068 4.320 -0.000 0.000 0.257 218 A C 0.742 178.350 177.584 0.040 0.000 1.089 218 A CA 0.111 52.289 52.037 0.235 0.000 0.794 218 A CB 0.452 19.508 19.000 0.093 0.000 1.029 218 A HN 1.400 nan 8.150 nan 0.000 0.488 219 A N 0.885 123.500 122.820 -0.342 0.000 2.524 219 A HA 0.477 4.797 4.320 -0.000 0.000 0.250 219 A C 1.596 178.896 177.584 -0.473 0.000 1.078 219 A CA 0.836 52.282 52.037 -0.984 0.000 0.761 219 A CB -0.820 17.538 19.000 -1.070 0.000 1.012 219 A HN 2.731 nan 8.150 nan 0.000 0.500 220 G N 2.144 110.692 108.800 -0.421 0.000 2.241 220 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.244 220 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.244 220 G C 0.014 174.858 174.900 -0.094 0.000 0.998 220 G CA 0.310 45.291 45.100 -0.199 0.000 0.621 220 G HN 0.794 nan 8.290 nan 0.000 0.519 221 D N 0.667 121.027 120.400 -0.067 0.000 2.345 221 D HA 0.486 5.126 4.640 -0.000 0.000 0.247 221 D C 0.729 177.038 176.300 0.016 0.000 1.108 221 D CA -0.108 53.890 54.000 -0.004 0.000 0.894 221 D CB 1.777 42.593 40.800 0.027 0.000 1.203 221 D HN 0.166 nan 8.370 nan 0.000 0.430 222 V N 2.171 122.102 119.914 0.028 0.000 2.583 222 V HA 0.253 4.373 4.120 -0.000 0.000 0.287 222 V C 0.308 176.412 176.094 0.017 0.000 1.051 222 V CA -0.470 61.858 62.300 0.046 0.000 1.010 222 V CB 1.597 33.473 31.823 0.088 0.000 0.988 222 V HN 0.318 nan 8.190 nan 0.000 0.478 223 V N 4.822 124.680 119.914 -0.094 0.000 2.588 223 V HA 0.891 5.011 4.120 -0.000 0.000 0.304 223 V C 0.157 176.134 176.094 -0.195 0.000 1.042 223 V CA -0.449 61.741 62.300 -0.183 0.000 0.877 223 V CB 1.597 33.211 31.823 -0.347 0.000 0.996 223 V HN 1.096 nan 8.190 nan 0.000 0.425 224 A N 6.658 129.408 122.820 -0.118 0.000 2.362 224 A HA 0.636 4.956 4.320 -0.000 0.000 0.276 224 A C -1.029 176.517 177.584 -0.064 0.000 1.153 224 A CA -0.336 51.511 52.037 -0.316 0.000 0.813 224 A CB 0.203 19.061 19.000 -0.237 0.000 1.081 224 A HN 1.366 nan 8.150 nan 0.000 0.507 225 W N 4.474 125.633 121.300 -0.234 0.000 2.538 225 W HA 0.426 5.087 4.660 0.000 0.000 0.322 225 W C 0.194 176.700 176.519 -0.022 0.000 1.028 225 W CA -1.405 55.920 57.345 -0.033 0.000 1.228 225 W CB 1.178 30.759 29.460 0.201 0.000 1.356 225 W HN 0.739 nan 8.180 nan 0.000 0.452 226 N N 2.890 121.436 118.700 -0.257 0.000 2.501 226 N HA -0.043 4.697 4.740 -0.000 0.000 0.195 226 N C 0.682 175.808 175.510 -0.640 0.000 1.213 226 N CA 1.057 53.895 53.050 -0.353 0.000 0.864 226 N CB -0.136 38.261 38.487 -0.150 0.000 0.999 226 N HN 0.530 nan 8.380 nan 0.000 0.454 227 T N -1.159 112.488 114.554 -1.513 0.000 8.466 227 T HA -0.147 4.203 4.350 -0.000 0.000 0.319 227 T C 0.605 174.926 174.700 -0.632 0.000 2.022 227 T CA 1.464 62.702 62.100 -1.437 0.000 3.147 227 T CB -0.983 67.476 68.868 -0.682 0.000 2.153 227 T HN 0.366 nan 8.240 nan 0.000 1.109 228 I N -0.248 120.141 120.570 -0.301 0.000 3.883 228 I HA 0.394 4.563 4.170 -0.000 0.000 0.305 228 I C 1.656 177.867 176.117 0.158 0.000 1.247 228 I CA 0.556 61.841 61.300 -0.025 0.000 1.350 228 I CB -1.053 36.924 38.000 -0.037 0.000 1.194 228 I HN 0.401 nan 8.210 nan 0.000 0.441 229 A N 4.392 127.369 122.820 0.262 0.000 2.483 229 A HA 0.281 4.601 4.320 -0.000 0.000 0.238 229 A C -2.131 175.657 177.584 0.341 0.000 1.070 229 A CA -0.555 51.664 52.037 0.302 0.000 0.770 229 A CB -0.863 18.325 19.000 0.314 0.000 1.008 229 A HN 0.035 nan 8.150 nan 0.000 0.497 230 P HA 0.249 nan 4.420 nan 0.000 0.276 230 P C -0.873 176.443 177.300 0.026 0.000 1.235 230 P CA 0.018 63.179 63.100 0.102 0.000 0.772 230 P CB 0.971 32.705 31.700 0.058 0.000 0.871 231 V N 4.810 124.673 119.914 -0.086 0.000 2.328 231 V HA 0.259 4.379 4.120 -0.000 0.000 0.278 231 V C 0.367 176.360 176.094 -0.168 0.000 1.021 231 V CA -0.510 61.669 62.300 -0.202 0.000 0.838 231 V CB 0.695 32.233 31.823 -0.475 0.000 0.999 231 V HN 0.515 nan 8.190 nan 0.000 0.447 232 N N 2.957 121.593 118.700 -0.106 0.000 2.466 232 N HA 0.697 5.437 4.740 -0.000 0.000 0.294 232 N C -0.947 174.463 175.510 -0.167 0.000 1.129 232 N CA -0.346 52.644 53.050 -0.100 0.000 0.931 232 N CB 2.476 40.959 38.487 -0.007 0.000 1.193 232 N HN 0.393 nan 8.380 nan 0.000 0.500 233 V N -0.135 119.638 119.914 -0.235 0.000 2.686 233 V HA 0.819 4.938 4.120 -0.000 0.000 0.306 233 V C -0.212 175.579 176.094 -0.505 0.000 1.065 233 V CA -0.531 61.550 62.300 -0.365 0.000 0.894 233 V CB 1.903 33.567 31.823 -0.265 0.000 1.004 233 V HN 0.778 nan 8.190 nan 0.000 0.424 234 G N 2.556 110.803 108.800 -0.922 0.000 2.659 234 G HA2 0.543 4.503 3.960 -0.000 0.000 0.296 234 G HA3 0.543 4.503 3.960 -0.000 0.000 0.296 234 G C -1.230 173.210 174.900 -0.767 0.000 1.369 234 G CA -0.607 43.880 45.100 -1.022 0.000 0.937 234 G HN 0.607 nan 8.290 nan 0.000 0.485 235 N N 1.298 119.778 118.700 -0.366 0.000 2.711 235 N HA 0.344 5.084 4.740 -0.000 0.000 0.263 235 N C -1.494 173.991 175.510 -0.043 0.000 1.667 235 N CA -1.559 51.400 53.050 -0.152 0.000 0.785 235 N CB 1.942 40.371 38.487 -0.096 0.000 1.231 235 N HN 0.190 nan 8.380 nan 0.000 0.503 236 P HA 0.019 nan 4.420 nan 0.000 0.225 236 P C 0.900 178.241 177.300 0.068 0.000 1.148 236 P CA 0.464 63.619 63.100 0.091 0.000 0.779 236 P CB 0.137 31.958 31.700 0.201 0.000 0.780 237 G N 0.213 109.051 108.800 0.063 0.000 2.631 237 G HA2 0.235 4.195 3.960 -0.000 0.000 0.271 237 G HA3 0.235 4.195 3.960 -0.000 0.000 0.271 237 G C 0.974 175.898 174.900 0.040 0.000 1.302 237 G CA 0.261 45.395 45.100 0.056 0.000 1.002 237 G HN 0.160 nan 8.290 nan 0.000 0.519 238 A N -0.926 121.915 122.820 0.035 0.000 2.345 238 A HA 0.407 4.727 4.320 -0.000 0.000 0.225 238 A C 1.133 178.728 177.584 0.018 0.000 1.243 238 A CA 0.270 52.321 52.037 0.024 0.000 0.875 238 A CB -0.186 18.826 19.000 0.019 0.000 0.929 238 A HN 0.740 nan 8.150 nan 0.000 0.502 239 R N -1.568 118.949 120.500 0.029 0.000 2.817 239 R HA 0.661 5.001 4.340 -0.000 0.000 0.268 239 R C -0.822 175.512 176.300 0.057 0.000 1.027 239 R CA -1.059 55.057 56.100 0.025 0.000 0.928 239 R CB 0.913 31.225 30.300 0.021 0.000 1.228 239 R HN 0.075 nan 8.270 nan 0.000 0.469 240 R N 0.613 121.147 120.500 0.057 0.000 2.827 240 R HA 0.330 4.670 4.340 -0.000 0.000 0.269 240 R C -0.478 175.984 176.300 0.271 0.000 1.048 240 R CA 0.237 56.410 56.100 0.121 0.000 1.173 240 R CB 0.689 30.951 30.300 -0.064 0.000 1.070 240 R HN 0.637 nan 8.270 nan 0.000 0.498 241 S N 0.171 115.968 115.700 0.161 0.000 2.565 241 S HA 0.521 4.991 4.470 -0.000 0.000 0.269 241 S C -1.037 173.372 174.600 -0.318 0.000 1.153 241 S CA -0.744 57.434 58.200 -0.037 0.000 0.835 241 S CB 1.617 64.833 63.200 0.026 0.000 1.122 241 S HN 0.373 nan 8.310 nan 0.000 0.462 242 I N 1.933 122.190 120.570 -0.522 0.000 2.582 242 I HA 0.440 4.610 4.170 -0.000 0.000 0.292 242 I C -1.565 174.451 176.117 -0.169 0.000 1.066 242 I CA -0.776 60.286 61.300 -0.396 0.000 1.053 242 I CB 1.712 39.371 38.000 -0.569 0.000 1.241 242 I HN 0.300 nan 8.210 nan 0.000 0.421 243 L N 5.303 126.486 121.223 -0.067 0.000 2.334 243 L HA 0.479 4.819 4.340 -0.000 0.000 0.276 243 L C -0.213 176.661 176.870 0.007 0.000 1.014 243 L CA -0.125 54.727 54.840 0.020 0.000 0.815 243 L CB 1.632 43.716 42.059 0.042 0.000 1.268 243 L HN 0.549 nan 8.230 nan 0.000 0.428 244 Q N 1.938 121.709 119.800 -0.048 0.000 2.342 244 Q HA 0.556 4.896 4.340 -0.000 0.000 0.267 244 Q C -1.883 174.023 176.000 -0.157 0.000 1.038 244 Q CA -0.541 55.256 55.803 -0.010 0.000 0.832 244 Q CB 1.493 30.236 28.738 0.007 0.000 1.323 244 Q HN 0.467 nan 8.270 nan 0.000 0.448 245 F N 1.907 121.905 119.950 0.081 0.000 2.499 245 F HA 0.335 4.862 4.527 -0.000 0.000 0.333 245 F C -0.172 175.712 175.800 0.140 0.000 1.138 245 F CA -0.588 57.467 58.000 0.091 0.000 0.945 245 F CB 1.925 40.857 39.000 -0.114 0.000 1.181 245 F HN 0.509 nan 8.300 nan 0.000 0.435 246 E N 3.056 123.442 120.200 0.311 0.000 2.187 246 E HA 0.575 4.925 4.350 -0.000 0.000 0.268 246 E C -1.529 175.274 176.600 0.338 0.000 0.896 246 E CA -0.691 55.873 56.400 0.273 0.000 0.766 246 E CB 1.823 31.634 29.700 0.185 0.000 1.142 246 E HN 0.390 nan 8.360 nan 0.000 0.408 247 V N 6.741 126.822 119.914 0.279 0.000 2.406 247 V HA 0.112 4.232 4.120 -0.000 0.000 0.272 247 V C 1.102 177.325 176.094 0.214 0.000 1.043 247 V CA -0.081 62.380 62.300 0.267 0.000 0.915 247 V CB 1.064 32.921 31.823 0.057 0.000 0.988 247 V HN 0.817 nan 8.190 nan 0.000 0.466 248 L N 4.105 125.506 121.223 0.296 0.000 2.130 248 L HA 0.250 4.590 4.340 -0.000 0.000 0.200 248 L C 0.682 177.752 176.870 0.332 0.000 1.075 248 L CA 1.135 56.139 54.840 0.273 0.000 0.768 248 L CB 0.130 42.353 42.059 0.273 0.000 0.933 248 L HN 0.519 nan 8.230 nan 0.000 0.451 249 W N -0.484 120.951 121.300 0.225 0.000 3.042 249 W HA 0.432 5.092 4.660 -0.001 0.000 0.342 249 W C -1.795 175.007 176.519 0.471 0.000 1.240 249 W CA -0.661 56.831 57.345 0.246 0.000 1.166 249 W CB 2.215 31.719 29.460 0.072 0.000 1.469 249 W HN -0.029 nan 8.180 nan 0.000 0.579 250 Y N 0.479 121.123 120.300 0.574 0.000 2.643 250 Y HA 0.505 5.055 4.550 0.000 0.000 0.347 250 Y C -0.779 175.321 175.900 0.334 0.000 1.208 250 Y CA -0.505 57.856 58.100 0.434 0.000 1.245 250 Y CB 0.653 39.250 38.460 0.228 0.000 1.369 250 Y HN 0.698 nan 8.280 nan 0.000 0.487 251 T N 0.000 114.551 114.554 -0.004 0.000 3.816 251 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 251 T CA 0.000 62.027 62.100 -0.122 0.000 1.349 251 T CB 0.000 68.804 68.868 -0.107 0.000 0.612 251 T HN 0.000 nan 8.240 nan 0.000 0.658