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 3b85_1_A DATA FIRST_RESID 116 DATA SEQUENCE VIRPKTLGQK HYVDAIDTNT IVFGLGPAGS GKTYLAXAKA VQALQSKQVS DATA SEQUENCE RIILTRPAVE AGEKLGFLPG XXXXXXDPYL RPLHDALRDX VEPEVIPKLX DATA SEQUENCE EAGIVEVAPL AYXRGRTLND AFVILDEAQN TTPAQXKXFL TRLGFGSKXV DATA SEQUENCE VTGDXXXXXX XXXXXXGLRL VRHILRGVDD VHFSELTSSD VVRHQLVGHI DATA SEQUENCE VDAYE 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 116 V HA 0.000 nan 4.120 nan 0.000 0.244 116 V C 0.000 176.129 176.094 0.058 0.000 1.182 116 V CA 0.000 62.323 62.300 0.039 0.000 1.235 116 V CB 0.000 31.844 31.823 0.034 0.000 1.184 117 I N 2.529 123.141 120.570 0.071 0.000 2.337 117 I HA 0.726 4.896 4.170 0.000 0.000 0.291 117 I C 0.227 176.386 176.117 0.071 0.000 1.046 117 I CA 0.279 61.647 61.300 0.114 0.000 1.324 117 I CB 0.513 38.583 38.000 0.116 0.000 1.409 117 I HN 0.449 nan 8.210 nan 0.000 0.494 118 R N 5.469 126.016 120.500 0.078 0.000 2.680 118 R HA 0.433 4.774 4.340 0.000 0.000 0.269 118 R C -2.788 173.548 176.300 0.061 0.000 1.026 118 R CA -1.809 54.323 56.100 0.052 0.000 0.889 118 R CB 2.006 32.325 30.300 0.032 0.000 1.241 118 R HN 0.241 nan 8.270 nan 0.000 0.463 119 P HA 0.067 nan 4.420 nan 0.000 0.265 119 P C -0.474 176.845 177.300 0.031 0.000 1.193 119 P CA 0.140 63.274 63.100 0.057 0.000 0.765 119 P CB 0.728 32.460 31.700 0.053 0.000 0.823 120 K N -0.021 120.393 120.400 0.023 0.000 2.399 120 K HA 0.098 4.418 4.320 0.000 0.000 0.196 120 K C 0.916 177.510 176.600 -0.010 0.000 1.117 120 K CA 0.440 56.729 56.287 0.003 0.000 0.965 120 K CB 0.364 32.862 32.500 -0.003 0.000 0.983 120 K HN 0.572 nan 8.250 nan 0.000 0.531 121 T N -1.801 112.747 114.554 -0.011 0.000 2.948 121 T HA 0.237 4.587 4.350 0.000 0.000 0.285 121 T C 0.927 175.589 174.700 -0.065 0.000 1.019 121 T CA -0.834 61.247 62.100 -0.031 0.000 1.013 121 T CB 1.366 70.220 68.868 -0.024 0.000 1.117 121 T HN -0.100 nan 8.240 nan 0.000 0.533 122 L N 1.710 122.867 121.223 -0.109 0.000 2.017 122 L HA 0.182 4.522 4.340 0.000 0.000 0.208 122 L C 2.676 179.351 176.870 -0.325 0.000 1.073 122 L CA 2.593 57.283 54.840 -0.250 0.000 0.745 122 L CB -1.345 40.565 42.059 -0.249 0.000 0.894 122 L HN 1.000 nan 8.230 nan 0.000 0.432 123 G N -1.535 107.181 108.800 -0.140 0.000 2.469 123 G HA2 -0.327 3.633 3.960 0.000 0.000 0.220 123 G HA3 -0.327 3.633 3.960 0.000 0.000 0.220 123 G C 1.490 176.431 174.900 0.068 0.000 1.136 123 G CA 0.973 46.064 45.100 -0.014 0.000 0.759 123 G HN 0.546 nan 8.290 nan 0.000 0.562 124 Q N -0.123 119.710 119.800 0.054 0.000 2.079 124 Q HA -0.020 4.320 4.340 0.000 0.000 0.200 124 Q C 2.654 178.751 176.000 0.160 0.000 0.974 124 Q CA 1.142 57.032 55.803 0.146 0.000 0.840 124 Q CB -0.087 28.712 28.738 0.101 0.000 0.898 124 Q HN 0.448 nan 8.270 nan 0.000 0.430 125 K N -0.242 120.194 120.400 0.060 0.000 2.057 125 K HA -0.159 4.161 4.320 0.000 0.000 0.207 125 K C 1.827 178.530 176.600 0.172 0.000 1.049 125 K CA 1.305 57.631 56.287 0.066 0.000 0.931 125 K CB -0.173 32.323 32.500 -0.007 0.000 0.714 125 K HN 0.405 nan 8.250 nan 0.000 0.440 126 H N -1.419 117.716 119.070 0.109 0.000 2.389 126 H HA -0.146 4.410 4.556 0.000 0.000 0.299 126 H C 1.957 177.377 175.328 0.153 0.000 1.081 126 H CA 0.980 57.093 56.048 0.108 0.000 1.345 126 H CB 0.086 29.919 29.762 0.119 0.000 1.393 126 H HN 0.184 nan 8.280 nan 0.000 0.520 127 Y N 1.178 121.586 120.300 0.180 0.000 2.145 127 Y HA -0.205 4.345 4.550 0.000 0.000 0.286 127 Y C 2.313 178.264 175.900 0.085 0.000 1.145 127 Y CA 0.904 59.081 58.100 0.128 0.000 1.148 127 Y CB -0.632 37.898 38.460 0.116 0.000 0.981 127 Y HN -0.066 nan 8.280 nan 0.000 0.507 128 V N 0.422 120.329 119.914 -0.011 0.000 2.358 128 V HA -0.232 3.888 4.120 0.000 0.000 0.246 128 V C 2.134 178.189 176.094 -0.066 0.000 1.047 128 V CA 2.210 64.432 62.300 -0.130 0.000 1.035 128 V CB -0.675 31.125 31.823 -0.038 0.000 0.658 128 V HN 0.343 nan 8.190 nan 0.000 0.452 129 D N 0.212 120.615 120.400 0.004 0.000 2.158 129 D HA -0.176 4.464 4.640 0.000 0.000 0.197 129 D C 2.106 178.365 176.300 -0.068 0.000 0.995 129 D CA 1.652 55.647 54.000 -0.010 0.000 0.846 129 D CB -0.080 40.743 40.800 0.037 0.000 0.941 129 D HN 0.413 nan 8.370 nan 0.000 0.456 130 A N -0.000 122.768 122.820 -0.087 0.000 1.873 130 A HA -0.086 4.235 4.320 0.000 0.000 0.215 130 A C 2.459 179.973 177.584 -0.117 0.000 1.186 130 A CA 1.139 53.071 52.037 -0.175 0.000 0.616 130 A CB -0.750 18.155 19.000 -0.159 0.000 0.823 130 A HN 0.336 nan 8.150 nan 0.000 0.442 131 I N 0.065 120.562 120.570 -0.122 0.000 2.208 131 I HA -0.278 3.892 4.170 0.000 0.000 0.245 131 I C 1.835 177.912 176.117 -0.066 0.000 1.097 131 I CA 1.571 62.806 61.300 -0.108 0.000 1.363 131 I CB -0.458 37.468 38.000 -0.124 0.000 1.051 131 I HN 0.241 nan 8.210 nan 0.000 0.413 132 D N 0.301 120.668 120.400 -0.055 0.000 2.178 132 D HA -0.134 4.506 4.640 0.000 0.000 0.201 132 D C 2.069 178.342 176.300 -0.044 0.000 0.980 132 D CA 2.020 56.000 54.000 -0.033 0.000 0.842 132 D CB -0.069 40.715 40.800 -0.026 0.000 0.948 132 D HN 0.442 nan 8.370 nan 0.000 0.472 133 T N -3.222 111.294 114.554 -0.064 0.000 3.044 133 T HA 0.171 4.521 4.350 0.000 0.000 0.260 133 T C 0.629 175.294 174.700 -0.059 0.000 1.019 133 T CA -0.485 61.579 62.100 -0.059 0.000 0.921 133 T CB 0.716 69.543 68.868 -0.068 0.000 1.053 133 T HN -0.128 nan 8.240 nan 0.000 0.533 134 N N 0.490 119.148 118.700 -0.069 0.000 2.265 134 N HA 0.332 5.073 4.740 0.000 0.000 0.300 134 N C 0.057 175.514 175.510 -0.089 0.000 1.148 134 N CA -0.407 52.610 53.050 -0.055 0.000 0.772 134 N CB 2.335 40.809 38.487 -0.023 0.000 1.434 134 N HN -0.080 nan 8.380 nan 0.000 0.481 135 T N 0.566 115.067 114.554 -0.087 0.000 2.942 135 T HA 0.238 4.588 4.350 0.000 0.000 0.265 135 T C 0.815 175.411 174.700 -0.174 0.000 1.062 135 T CA 0.865 62.884 62.100 -0.135 0.000 1.139 135 T CB 0.179 68.979 68.868 -0.113 0.000 0.883 135 T HN 0.409 nan 8.240 nan 0.000 0.468 136 I N 1.377 121.871 120.570 -0.127 0.000 2.499 136 I HA 0.445 4.615 4.170 0.000 0.000 0.288 136 I C -1.203 174.834 176.117 -0.132 0.000 1.048 136 I CA -0.907 60.292 61.300 -0.168 0.000 1.062 136 I CB 2.574 40.488 38.000 -0.142 0.000 1.238 136 I HN -0.192 nan 8.210 nan 0.000 0.426 137 V N 5.997 125.797 119.914 -0.190 0.000 2.680 137 V HA 0.460 4.580 4.120 0.000 0.000 0.309 137 V C -0.871 175.080 176.094 -0.238 0.000 1.052 137 V CA -0.652 61.600 62.300 -0.081 0.000 0.908 137 V CB 2.117 33.964 31.823 0.041 0.000 1.001 137 V HN 0.363 nan 8.190 nan 0.000 0.431 138 F N 2.112 121.950 119.950 -0.186 0.000 2.388 138 F HA 0.666 5.193 4.527 0.000 0.000 0.358 138 F C 0.882 176.709 175.800 0.044 0.000 1.122 138 F CA -0.460 57.449 58.000 -0.152 0.000 1.056 138 F CB 1.747 40.467 39.000 -0.468 0.000 1.155 138 F HN 0.555 nan 8.300 nan 0.000 0.461 139 G N 5.752 114.684 108.800 0.219 0.000 2.547 139 G HA2 0.598 4.558 3.960 0.000 0.000 0.327 139 G HA3 0.598 4.558 3.960 0.000 0.000 0.327 139 G C -1.023 173.885 174.900 0.013 0.000 1.118 139 G CA -0.460 44.653 45.100 0.022 0.000 1.022 139 G HN 0.538 nan 8.290 nan 0.000 0.464 140 L N 2.591 123.828 121.223 0.024 0.000 2.313 140 L HA 0.875 5.215 4.340 0.000 0.000 0.283 140 L C 0.631 177.494 176.870 -0.013 0.000 1.013 140 L CA -0.536 54.334 54.840 0.050 0.000 0.816 140 L CB 1.980 44.111 42.059 0.120 0.000 1.236 140 L HN 0.655 nan 8.230 nan 0.000 0.419 141 G N 2.975 111.767 108.800 -0.014 0.000 2.488 141 G HA2 0.491 4.451 3.960 0.000 0.000 0.301 141 G HA3 0.491 4.451 3.960 0.000 0.000 0.301 141 G C -3.311 171.583 174.900 -0.009 0.000 1.339 141 G CA -0.672 44.414 45.100 -0.023 0.000 0.803 141 G HN 0.254 nan 8.290 nan 0.000 0.482 142 P HA 0.455 nan 4.420 nan 0.000 0.276 142 P C 0.299 177.595 177.300 -0.008 0.000 1.244 142 P CA 0.146 63.242 63.100 -0.006 0.000 0.801 142 P CB 1.017 32.711 31.700 -0.009 0.000 1.006 143 A N 1.263 124.080 122.820 -0.004 0.000 2.598 143 A HA 0.315 4.635 4.320 0.000 0.000 0.239 143 A C 1.510 179.083 177.584 -0.018 0.000 1.032 143 A CA 1.116 53.149 52.037 -0.007 0.000 0.760 143 A CB -1.751 17.244 19.000 -0.007 0.000 0.946 143 A HN 0.949 nan 8.150 nan 0.000 0.512 144 G N 0.981 109.767 108.800 -0.023 0.000 2.175 144 G HA2 -0.224 3.736 3.960 0.000 0.000 0.244 144 G HA3 -0.224 3.736 3.960 0.000 0.000 0.244 144 G C 1.018 175.897 174.900 -0.035 0.000 0.982 144 G CA 0.978 46.053 45.100 -0.040 0.000 0.641 144 G HN 2.161 nan 8.290 nan 0.000 0.527 145 S N -0.276 115.411 115.700 -0.021 0.000 2.593 145 S HA 0.433 4.903 4.470 0.000 0.000 0.217 145 S C 2.116 176.720 174.600 0.005 0.000 0.966 145 S CA 1.286 59.474 58.200 -0.019 0.000 0.914 145 S CB 0.390 63.569 63.200 -0.035 0.000 0.776 145 S HN 2.332 nan 8.310 nan 0.000 0.523 146 G N 2.750 111.573 108.800 0.037 0.000 2.157 146 G HA2 -0.367 3.593 3.960 0.000 0.000 0.248 146 G HA3 -0.367 3.593 3.960 0.000 0.000 0.248 146 G C 0.814 175.837 174.900 0.205 0.000 0.979 146 G CA 0.514 45.694 45.100 0.134 0.000 0.650 146 G HN 0.696 nan 8.290 nan 0.000 0.529 147 K N -0.349 120.104 120.400 0.087 0.000 2.103 147 K HA -0.083 4.237 4.320 0.000 0.000 0.207 147 K C 1.976 178.716 176.600 0.233 0.000 1.048 147 K CA 2.073 58.390 56.287 0.051 0.000 0.930 147 K CB -0.478 31.971 32.500 -0.086 0.000 0.716 147 K HN 0.321 nan 8.250 nan 0.000 0.444 148 T N -0.135 114.521 114.554 0.169 0.000 2.953 148 T HA -0.040 4.310 4.350 0.000 0.000 0.247 148 T C 1.497 176.286 174.700 0.149 0.000 1.029 148 T CA 0.567 62.750 62.100 0.139 0.000 1.144 148 T CB -0.457 68.458 68.868 0.079 0.000 0.870 148 T HN 0.255 nan 8.240 nan 0.000 0.446 149 Y N 1.841 122.165 120.300 0.040 0.000 2.165 149 Y HA -0.063 4.487 4.550 0.000 0.000 0.286 149 Y C 1.941 177.851 175.900 0.018 0.000 1.155 149 Y CA 1.280 59.391 58.100 0.018 0.000 1.164 149 Y CB -0.352 38.119 38.460 0.018 0.000 0.978 149 Y HN 0.114 nan 8.280 nan 0.000 0.513 150 L N -0.832 120.521 121.223 0.217 0.000 2.270 150 L HA 0.057 4.397 4.340 0.000 0.000 0.210 150 L C 1.725 178.575 176.870 -0.033 0.000 1.104 150 L CA 0.141 55.047 54.840 0.109 0.000 0.804 150 L CB -0.851 41.336 42.059 0.215 0.000 0.937 150 L HN 0.170 nan 8.230 nan 0.000 0.450 154 K N 1.038 121.238 120.400 -0.333 0.000 2.155 154 K HA 0.138 4.458 4.320 0.000 0.000 0.203 154 K C 2.170 178.342 176.600 -0.714 0.000 1.052 154 K CA 1.261 57.329 56.287 -0.364 0.000 0.948 154 K CB -0.398 31.972 32.500 -0.217 0.000 0.728 154 K HN 0.541 nan 8.250 nan 0.000 0.448 155 A N 1.341 123.465 122.820 -1.160 0.000 1.865 155 A HA -0.137 4.183 4.320 0.000 0.000 0.217 155 A C 2.491 179.731 177.584 -0.574 0.000 1.191 155 A CA 1.730 52.922 52.037 -1.408 0.000 0.623 155 A CB -0.809 17.573 19.000 -1.030 0.000 0.826 155 A HN 0.050 nan 8.150 nan 0.000 0.444 156 V N 0.168 119.842 119.914 -0.399 0.000 2.392 156 V HA -0.326 3.794 4.120 0.000 0.000 0.249 156 V C 2.734 178.718 176.094 -0.183 0.000 1.059 156 V CA 2.369 64.526 62.300 -0.237 0.000 1.051 156 V CB -0.829 30.873 31.823 -0.202 0.000 0.658 156 V HN 0.778 nan 8.190 nan 0.000 0.455 157 Q N -0.159 119.522 119.800 -0.198 0.000 2.084 157 Q HA -0.210 4.130 4.340 0.000 0.000 0.202 157 Q C 2.298 178.245 176.000 -0.088 0.000 0.978 157 Q CA 1.928 57.656 55.803 -0.125 0.000 0.844 157 Q CB -0.277 28.391 28.738 -0.117 0.000 0.898 157 Q HN 0.627 nan 8.270 nan 0.000 0.426 158 A N 0.914 123.674 122.820 -0.101 0.000 1.883 158 A HA -0.214 4.106 4.320 0.000 0.000 0.217 158 A C 2.009 179.590 177.584 -0.005 0.000 1.186 158 A CA 1.525 53.561 52.037 -0.002 0.000 0.624 158 A CB -0.912 18.171 19.000 0.138 0.000 0.822 158 A HN 0.496 nan 8.150 nan 0.000 0.444 159 L N -0.382 120.816 121.223 -0.041 0.000 2.012 159 L HA -0.211 4.130 4.340 0.000 0.000 0.210 159 L C 2.509 179.363 176.870 -0.027 0.000 1.073 159 L CA 2.634 57.458 54.840 -0.027 0.000 0.748 159 L CB -0.725 41.305 42.059 -0.050 0.000 0.891 159 L HN 0.577 nan 8.230 nan 0.000 0.431 160 Q N -1.033 118.742 119.800 -0.042 0.000 2.119 160 Q HA -0.135 4.205 4.340 0.000 0.000 0.201 160 Q C 1.762 177.749 176.000 -0.022 0.000 0.972 160 Q CA 1.540 57.322 55.803 -0.034 0.000 0.847 160 Q CB -0.001 28.710 28.738 -0.045 0.000 0.903 160 Q HN 0.715 nan 8.270 nan 0.000 0.433 161 S N -0.670 115.019 115.700 -0.019 0.000 2.597 161 S HA 0.128 4.598 4.470 0.000 0.000 0.224 161 S C 0.054 174.653 174.600 -0.002 0.000 0.955 161 S CA -0.278 57.916 58.200 -0.010 0.000 0.933 161 S CB 0.406 63.600 63.200 -0.010 0.000 0.788 161 S HN 0.204 nan 8.310 nan 0.000 0.488 162 K N 0.501 120.901 120.400 -0.000 0.000 3.130 162 K HA -0.260 4.060 4.320 0.000 0.000 0.282 162 K C 0.628 177.237 176.600 0.015 0.000 1.145 162 K CA 1.214 57.505 56.287 0.006 0.000 0.831 162 K CB -2.498 30.003 32.500 0.003 0.000 1.226 162 K HN 0.672 nan 8.250 nan 0.000 0.478 163 Q N 0.010 119.825 119.800 0.024 0.000 2.224 163 Q HA -0.045 4.296 4.340 0.000 0.000 0.203 163 Q C 1.244 177.272 176.000 0.046 0.000 0.970 163 Q CA 1.477 57.301 55.803 0.035 0.000 0.865 163 Q CB 0.191 28.959 28.738 0.050 0.000 0.922 163 Q HN 0.497 nan 8.270 nan 0.000 0.445 164 V N -3.814 116.133 119.914 0.055 0.000 3.102 164 V HA 0.462 4.582 4.120 0.000 0.000 0.312 164 V C 0.226 176.343 176.094 0.039 0.000 1.135 164 V CA -0.366 61.969 62.300 0.059 0.000 1.022 164 V CB 2.032 33.921 31.823 0.110 0.000 1.056 164 V HN 0.050 nan 8.190 nan 0.000 0.436 165 S N 0.165 115.885 115.700 0.033 0.000 2.559 165 S HA 0.412 4.882 4.470 0.000 0.000 0.226 165 S C 0.426 175.038 174.600 0.021 0.000 1.000 165 S CA -0.052 58.160 58.200 0.021 0.000 0.948 165 S CB -0.243 62.967 63.200 0.016 0.000 0.870 165 S HN 1.190 nan 8.310 nan 0.000 0.497 166 R N -0.200 120.320 120.500 0.032 0.000 2.690 166 R HA 0.654 4.995 4.340 0.000 0.000 0.269 166 R C -2.022 174.308 176.300 0.050 0.000 1.037 166 R CA -0.983 55.135 56.100 0.029 0.000 0.877 166 R CB 0.621 30.936 30.300 0.025 0.000 1.255 166 R HN 0.139 nan 8.270 nan 0.000 0.467 167 I N 2.338 122.927 120.570 0.031 0.000 2.406 167 I HA 0.440 4.610 4.170 0.000 0.000 0.290 167 I C -0.486 175.651 176.117 0.033 0.000 0.999 167 I CA -1.006 60.318 61.300 0.039 0.000 1.124 167 I CB 1.944 39.926 38.000 -0.030 0.000 1.289 167 I HN 0.426 nan 8.210 nan 0.000 0.441 168 I N 7.142 127.751 120.570 0.065 0.000 2.418 168 I HA 0.406 4.576 4.170 0.000 0.000 0.287 168 I C -0.696 175.455 176.117 0.057 0.000 1.008 168 I CA -0.507 60.827 61.300 0.056 0.000 1.104 168 I CB 1.598 39.647 38.000 0.081 0.000 1.264 168 I HN 0.291 nan 8.210 nan 0.000 0.438 169 L N 5.570 126.793 121.223 -0.001 0.000 2.322 169 L HA 0.661 5.001 4.340 0.000 0.000 0.281 169 L C -0.113 176.731 176.870 -0.043 0.000 1.014 169 L CA -0.300 54.520 54.840 -0.033 0.000 0.815 169 L CB 1.936 43.935 42.059 -0.100 0.000 1.247 169 L HN 0.533 nan 8.230 nan 0.000 0.421 170 T N 2.660 117.185 114.554 -0.048 0.000 2.923 170 T HA 0.656 5.006 4.350 0.000 0.000 0.311 170 T C -1.148 173.496 174.700 -0.093 0.000 1.183 170 T CA -0.549 61.516 62.100 -0.058 0.000 1.020 170 T CB 2.061 70.928 68.868 -0.001 0.000 1.165 170 T HN 0.624 nan 8.240 nan 0.000 0.482 171 R N 2.622 123.087 120.500 -0.058 0.000 2.698 171 R HA 0.637 4.977 4.340 0.000 0.000 0.275 171 R C -2.723 173.621 176.300 0.073 0.000 1.001 171 R CA -1.812 54.288 56.100 -0.000 0.000 0.896 171 R CB 2.192 32.482 30.300 -0.016 0.000 1.218 171 R HN 0.386 nan 8.270 nan 0.000 0.462 172 P HA 0.135 nan 4.420 nan 0.000 0.274 172 P C -0.901 176.486 177.300 0.145 0.000 1.237 172 P CA -0.330 62.835 63.100 0.107 0.000 0.793 172 P CB 1.081 32.828 31.700 0.078 0.000 0.977 173 A N 1.878 124.761 122.820 0.105 0.000 3.033 173 A HA 0.439 4.759 4.320 0.000 0.000 0.250 173 A C -0.135 177.511 177.584 0.102 0.000 1.633 173 A CA -0.060 52.059 52.037 0.138 0.000 1.290 173 A CB -1.040 18.070 19.000 0.183 0.000 1.048 173 A HN 0.350 nan 8.150 nan 0.000 0.648 174 V N -0.141 119.697 119.914 -0.126 0.000 2.924 174 V HA 0.419 4.539 4.120 0.000 0.000 0.300 174 V C -0.769 175.072 176.094 -0.423 0.000 1.227 174 V CA -0.709 61.475 62.300 -0.193 0.000 0.954 174 V CB 2.198 33.977 31.823 -0.072 0.000 1.055 174 V HN 0.674 nan 8.190 nan 0.000 0.429 175 E N 2.782 122.741 120.200 -0.401 0.000 2.308 175 E HA 0.725 5.075 4.350 0.000 0.000 0.275 175 E C -0.320 176.196 176.600 -0.140 0.000 0.890 175 E CA -0.656 55.524 56.400 -0.367 0.000 0.754 175 E CB 2.195 31.547 29.700 -0.579 0.000 1.207 175 E HN 1.060 nan 8.360 nan 0.000 0.426 176 A N 2.368 125.160 122.820 -0.046 0.000 2.580 176 A HA 0.340 4.660 4.320 0.000 0.000 0.244 176 A C 1.259 178.829 177.584 -0.023 0.000 1.045 176 A CA 1.225 53.251 52.037 -0.019 0.000 0.761 176 A CB -0.705 18.303 19.000 0.013 0.000 0.962 176 A HN 1.232 nan 8.150 nan 0.000 0.512 177 G N 1.553 110.336 108.800 -0.029 0.000 2.175 177 G HA2 -0.214 3.746 3.960 0.000 0.000 0.265 177 G HA3 -0.214 3.746 3.960 0.000 0.000 0.265 177 G C 0.039 174.920 174.900 -0.033 0.000 0.979 177 G CA 0.671 45.755 45.100 -0.025 0.000 0.663 177 G HN 0.852 nan 8.290 nan 0.000 0.533 178 E N 0.455 120.624 120.200 -0.052 0.000 2.231 178 E HA 0.451 4.801 4.350 0.000 0.000 0.277 178 E C 0.533 177.087 176.600 -0.078 0.000 0.999 178 E CA -0.608 55.756 56.400 -0.060 0.000 0.827 178 E CB 1.075 30.727 29.700 -0.080 0.000 1.101 178 E HN 0.401 nan 8.360 nan 0.000 0.393 179 K N 1.034 121.392 120.400 -0.069 0.000 2.355 179 K HA 0.082 4.402 4.320 0.000 0.000 0.270 179 K C 0.222 176.746 176.600 -0.127 0.000 1.003 179 K CA -0.604 55.633 56.287 -0.083 0.000 0.957 179 K CB 0.378 32.842 32.500 -0.062 0.000 0.939 179 K HN 0.223 nan 8.250 nan 0.000 0.482 180 L N 2.094 123.218 121.223 -0.164 0.000 2.578 180 L HA 0.038 4.378 4.340 0.000 0.000 0.279 180 L C 0.903 177.611 176.870 -0.269 0.000 1.227 180 L CA 1.083 55.758 54.840 -0.275 0.000 0.900 180 L CB 0.439 42.337 42.059 -0.269 0.000 1.144 180 L HN 0.803 nan 8.230 nan 0.000 0.496 181 G N 4.318 112.887 108.800 -0.385 0.000 3.044 181 G HA2 0.253 4.213 3.960 0.000 0.000 0.223 181 G HA3 0.253 4.213 3.960 0.000 0.000 0.223 181 G C -0.205 174.684 174.900 -0.018 0.000 1.123 181 G CA 0.412 45.426 45.100 -0.143 0.000 0.765 181 G HN 0.650 nan 8.290 nan 0.000 0.546 182 F N -2.342 117.601 119.950 -0.011 0.000 2.831 182 F HA 0.681 5.209 4.527 0.000 0.000 0.318 182 F C -1.248 174.552 175.800 0.001 0.000 1.174 182 F CA -2.078 55.921 58.000 -0.002 0.000 0.918 182 F CB 0.598 39.600 39.000 0.003 0.000 1.364 182 F HN -0.270 nan 8.300 nan 0.000 0.475 183 L N 4.043 125.439 121.223 0.288 0.000 2.456 183 L HA 0.350 4.690 4.340 0.000 0.000 0.277 183 L C -1.972 175.114 176.870 0.360 0.000 1.124 183 L CA -1.202 53.760 54.840 0.203 0.000 0.880 183 L CB -0.714 41.425 42.059 0.133 0.000 1.192 183 L HN 0.370 nan 8.230 nan 0.000 0.463 184 P HA 0.307 nan 4.420 nan 0.000 0.269 184 P C 0.351 177.811 177.300 0.267 0.000 1.215 184 P CA 0.229 63.550 63.100 0.370 0.000 0.780 184 P CB 0.902 32.687 31.700 0.141 0.000 0.898 193 P HA -0.089 nan 4.420 nan 0.000 0.216 193 P C 1.353 178.743 177.300 0.150 0.000 1.153 193 P CA 1.032 64.187 63.100 0.092 0.000 0.848 193 P CB 0.009 31.767 31.700 0.097 0.000 0.787 194 Y N -0.138 120.177 120.300 0.025 0.000 2.439 194 Y HA -0.010 4.540 4.550 0.000 0.000 0.292 194 Y C 1.909 177.823 175.900 0.024 0.000 1.130 194 Y CA 0.980 59.096 58.100 0.026 0.000 1.254 194 Y CB -0.708 37.771 38.460 0.031 0.000 1.000 194 Y HN -0.154 nan 8.280 nan 0.000 0.554 195 L N -1.319 119.934 121.223 0.050 0.000 2.513 195 L HA 0.046 4.386 4.340 0.000 0.000 0.222 195 L C 2.445 179.369 176.870 0.089 0.000 1.096 195 L CA 0.209 55.061 54.840 0.019 0.000 0.857 195 L CB -0.273 41.828 42.059 0.070 0.000 1.026 195 L HN -0.030 nan 8.230 nan 0.000 0.469 196 R N 1.156 121.696 120.500 0.067 0.000 2.096 196 R HA -0.177 4.163 4.340 0.000 0.000 0.240 196 R C -0.517 175.824 176.300 0.067 0.000 1.139 196 R CA 1.873 58.015 56.100 0.070 0.000 0.952 196 R CB -0.965 29.347 30.300 0.020 0.000 0.854 196 R HN 0.228 nan 8.270 nan 0.000 0.436 197 P HA -0.118 nan 4.420 nan 0.000 0.220 197 P C 0.959 178.255 177.300 -0.006 0.000 1.148 197 P CA 1.096 64.192 63.100 -0.006 0.000 0.803 197 P CB 0.012 31.682 31.700 -0.051 0.000 0.782 198 L N -1.863 119.338 121.223 -0.037 0.000 2.027 198 L HA -0.180 4.160 4.340 0.000 0.000 0.206 198 L C 2.455 179.272 176.870 -0.089 0.000 1.074 198 L CA 1.546 56.335 54.840 -0.085 0.000 0.745 198 L CB -1.063 40.910 42.059 -0.144 0.000 0.898 198 L HN 0.050 nan 8.230 nan 0.000 0.433 199 H N -0.911 118.131 119.070 -0.046 0.000 2.352 199 H HA -0.232 4.325 4.556 0.000 0.000 0.299 199 H C 1.929 177.242 175.328 -0.025 0.000 1.097 199 H CA 1.989 58.017 56.048 -0.034 0.000 1.311 199 H CB -0.062 29.684 29.762 -0.028 0.000 1.377 199 H HN 0.304 nan 8.280 nan 0.000 0.504 200 D N -0.170 120.298 120.400 0.113 0.000 2.097 200 D HA -0.098 4.542 4.640 0.000 0.000 0.197 200 D C 2.209 178.540 176.300 0.053 0.000 0.984 200 D CA 1.214 55.256 54.000 0.070 0.000 0.826 200 D CB -0.254 40.578 40.800 0.053 0.000 0.973 200 D HN 0.378 nan 8.370 nan 0.000 0.460 201 A N -0.046 122.801 122.820 0.045 0.000 2.070 201 A HA -0.080 4.240 4.320 0.000 0.000 0.220 201 A C 2.311 179.868 177.584 -0.045 0.000 1.159 201 A CA 0.741 52.807 52.037 0.049 0.000 0.656 201 A CB -0.719 18.311 19.000 0.051 0.000 0.800 201 A HN 0.376 nan 8.150 nan 0.000 0.453 202 L N -0.804 120.386 121.223 -0.055 0.000 2.141 202 L HA -0.167 4.173 4.340 0.000 0.000 0.209 202 L C 2.582 179.426 176.870 -0.043 0.000 1.094 202 L CA 0.747 55.541 54.840 -0.077 0.000 0.763 202 L CB -0.385 41.634 42.059 -0.067 0.000 0.908 202 L HN 0.304 nan 8.230 nan 0.000 0.437 203 R N 0.088 120.585 120.500 -0.004 0.000 2.159 203 R HA -0.052 4.288 4.340 0.000 0.000 0.237 203 R C 0.405 176.711 176.300 0.010 0.000 1.131 203 R CA 0.643 56.749 56.100 0.009 0.000 0.982 203 R CB -0.966 29.350 30.300 0.025 0.000 0.868 203 R HN 0.380 nan 8.270 nan 0.000 0.453 207 E N 3.335 123.524 120.200 -0.018 0.000 2.328 207 E HA 0.119 4.469 4.350 0.000 0.000 0.265 207 E C -1.738 174.859 176.600 -0.005 0.000 1.057 207 E CA -1.424 54.971 56.400 -0.009 0.000 0.916 207 E CB 1.338 31.033 29.700 -0.008 0.000 0.993 207 E HN 0.355 nan 8.360 nan 0.000 0.446 208 P HA -0.254 nan 4.420 nan 0.000 0.217 208 P C 1.291 178.594 177.300 0.005 0.000 1.151 208 P CA 1.405 64.507 63.100 0.005 0.000 0.849 208 P CB 0.283 31.987 31.700 0.007 0.000 0.787 209 E N -0.395 119.806 120.200 0.003 0.000 2.152 209 E HA -0.088 4.262 4.350 0.000 0.000 0.192 209 E C 1.792 178.394 176.600 0.003 0.000 0.983 209 E CA 1.206 57.608 56.400 0.003 0.000 0.818 209 E CB -1.399 28.302 29.700 0.001 0.000 0.758 209 E HN 0.117 nan 8.360 nan 0.000 0.467 210 V N 1.840 121.754 119.914 -0.000 0.000 2.626 210 V HA -0.195 3.925 4.120 0.000 0.000 0.252 210 V C 2.541 178.636 176.094 0.001 0.000 1.067 210 V CA 1.213 63.512 62.300 -0.002 0.000 1.081 210 V CB -0.645 31.173 31.823 -0.007 0.000 0.686 210 V HN 0.172 nan 8.190 nan 0.000 0.468 211 I N 0.428 121.001 120.570 0.005 0.000 2.127 211 I HA -0.176 3.994 4.170 0.000 0.000 0.241 211 I C 0.045 176.176 176.117 0.024 0.000 1.075 211 I CA 1.795 63.103 61.300 0.014 0.000 1.334 211 I CB -1.598 36.416 38.000 0.024 0.000 1.040 211 I HN 0.373 nan 8.210 nan 0.000 0.405 212 P HA -0.187 nan 4.420 nan 0.000 0.216 212 P C 1.144 178.456 177.300 0.020 0.000 1.150 212 P CA 1.406 64.521 63.100 0.026 0.000 0.837 212 P CB -0.178 31.532 31.700 0.017 0.000 0.786 213 K N -0.862 119.546 120.400 0.013 0.000 2.148 213 K HA -0.020 4.300 4.320 0.000 0.000 0.204 213 K C 1.209 177.814 176.600 0.009 0.000 1.050 213 K CA 0.715 57.007 56.287 0.010 0.000 0.942 213 K CB -0.833 31.670 32.500 0.005 0.000 0.724 213 K HN 0.202 nan 8.250 nan 0.000 0.446 217 A N 0.884 123.714 122.820 0.016 0.000 2.235 217 A HA 0.347 4.667 4.320 0.000 0.000 0.208 217 A C 1.677 179.270 177.584 0.015 0.000 1.172 217 A CA 1.456 53.501 52.037 0.013 0.000 0.786 217 A CB -0.658 18.348 19.000 0.009 0.000 0.804 217 A HN 0.780 nan 8.150 nan 0.000 0.479 218 G N -0.523 108.289 108.800 0.020 0.000 2.187 218 G HA2 -0.320 3.641 3.960 0.000 0.000 0.261 218 G HA3 -0.320 3.641 3.960 0.000 0.000 0.261 218 G C 0.781 175.691 174.900 0.017 0.000 1.000 218 G CA 0.708 45.821 45.100 0.023 0.000 0.718 218 G HN 0.514 nan 8.290 nan 0.000 0.519 219 I N -0.778 119.798 120.570 0.010 0.000 2.353 219 I HA 0.008 4.178 4.170 0.000 0.000 0.248 219 I C 0.978 177.094 176.117 -0.002 0.000 1.119 219 I CA 0.930 62.233 61.300 0.005 0.000 1.417 219 I CB 0.020 38.020 38.000 -0.000 0.000 1.078 219 I HN 0.093 nan 8.210 nan 0.000 0.421 220 V N 1.359 121.269 119.914 -0.007 0.000 2.459 220 V HA 0.312 4.432 4.120 0.000 0.000 0.295 220 V C -0.298 175.787 176.094 -0.015 0.000 1.029 220 V CA -0.659 61.627 62.300 -0.023 0.000 0.874 220 V CB 1.750 33.545 31.823 -0.046 0.000 0.985 220 V HN 0.137 nan 8.190 nan 0.000 0.438 221 E N 3.048 123.237 120.200 -0.018 0.000 2.210 221 E HA 0.686 5.036 4.350 0.000 0.000 0.266 221 E C -1.851 174.719 176.600 -0.051 0.000 0.883 221 E CA -0.510 55.887 56.400 -0.004 0.000 0.761 221 E CB 2.339 32.057 29.700 0.030 0.000 1.156 221 E HN 0.481 nan 8.360 nan 0.000 0.412 222 V N 2.776 122.644 119.914 -0.076 0.000 2.443 222 V HA 0.807 4.928 4.120 0.000 0.000 0.293 222 V C -0.517 175.538 176.094 -0.065 0.000 1.021 222 V CA -0.406 61.810 62.300 -0.140 0.000 0.848 222 V CB 1.072 32.648 31.823 -0.412 0.000 0.998 222 V HN 0.767 nan 8.190 nan 0.000 0.424 223 A N 6.926 129.697 122.820 -0.082 0.000 2.612 223 A HA 0.998 5.318 4.320 0.000 0.000 0.293 223 A C -3.210 174.251 177.584 -0.206 0.000 1.075 223 A CA -1.461 50.478 52.037 -0.163 0.000 0.680 223 A CB 2.263 21.232 19.000 -0.051 0.000 1.279 223 A HN 0.523 nan 8.150 nan 0.000 0.411 224 P HA 0.227 nan 4.420 nan 0.000 0.274 224 P C 0.882 178.127 177.300 -0.092 0.000 1.231 224 P CA -0.361 62.589 63.100 -0.249 0.000 0.790 224 P CB 0.738 32.219 31.700 -0.364 0.000 0.951 225 L N 3.220 124.442 121.223 -0.001 0.000 2.081 225 L HA -0.220 4.120 4.340 0.000 0.000 0.212 225 L C 2.333 179.291 176.870 0.146 0.000 1.080 225 L CA 2.406 57.289 54.840 0.071 0.000 0.754 225 L CB -1.752 40.336 42.059 0.047 0.000 0.893 225 L HN 0.491 nan 8.230 nan 0.000 0.433 226 A N -1.948 120.965 122.820 0.155 0.000 2.084 226 A HA -0.192 4.128 4.320 0.000 0.000 0.221 226 A C 0.887 178.668 177.584 0.329 0.000 1.161 226 A CA 1.006 53.179 52.037 0.227 0.000 0.653 226 A CB -0.851 18.290 19.000 0.235 0.000 0.802 226 A HN 0.445 nan 8.150 nan 0.000 0.457 230 G N 1.710 110.521 108.800 0.017 0.000 2.189 230 G HA2 -0.357 3.603 3.960 0.000 0.000 0.267 230 G HA3 -0.357 3.603 3.960 0.000 0.000 0.267 230 G C 0.072 174.971 174.900 -0.002 0.000 0.975 230 G CA 0.813 45.916 45.100 0.004 0.000 0.644 230 G HN 0.449 nan 8.290 nan 0.000 0.537 231 R N -0.172 120.327 120.500 -0.002 0.000 2.596 231 R HA 0.652 4.992 4.340 0.000 0.000 0.267 231 R C -0.419 175.862 176.300 -0.031 0.000 1.026 231 R CA -0.019 56.075 56.100 -0.009 0.000 1.087 231 R CB 1.013 31.314 30.300 0.003 0.000 1.132 231 R HN 0.134 nan 8.270 nan 0.000 0.531 232 T N 2.277 116.813 114.554 -0.029 0.000 2.840 232 T HA 0.350 4.700 4.350 0.000 0.000 0.287 232 T C -0.471 174.203 174.700 -0.044 0.000 0.991 232 T CA -0.681 61.390 62.100 -0.048 0.000 0.964 232 T CB 0.718 69.572 68.868 -0.024 0.000 0.954 232 T HN 0.223 nan 8.240 nan 0.000 0.438 233 L N 4.410 125.586 121.223 -0.079 0.000 2.287 233 L HA 0.435 4.775 4.340 0.000 0.000 0.280 233 L C 0.083 176.919 176.870 -0.057 0.000 1.055 233 L CA -0.798 54.004 54.840 -0.064 0.000 0.863 233 L CB 0.211 42.214 42.059 -0.094 0.000 1.245 233 L HN 0.500 nan 8.230 nan 0.000 0.432 234 N N 2.147 120.840 118.700 -0.012 0.000 2.443 234 N HA 0.114 4.854 4.740 0.000 0.000 0.295 234 N C 0.035 175.556 175.510 0.019 0.000 1.076 234 N CA -0.432 52.630 53.050 0.022 0.000 0.919 234 N CB 1.632 40.155 38.487 0.060 0.000 1.176 234 N HN 0.457 nan 8.380 nan 0.000 0.487 235 D N -0.207 120.208 120.400 0.025 0.000 2.772 235 D HA -0.197 4.443 4.640 0.000 0.000 0.233 235 D C -1.217 175.099 176.300 0.026 0.000 1.143 235 D CA 0.769 54.785 54.000 0.026 0.000 0.700 235 D CB -0.765 40.053 40.800 0.030 0.000 1.076 235 D HN 0.685 nan 8.370 nan 0.000 0.430 236 A N 0.180 123.008 122.820 0.014 0.000 2.435 236 A HA 0.664 4.985 4.320 0.000 0.000 0.304 236 A C -1.011 176.601 177.584 0.047 0.000 1.064 236 A CA -0.664 51.395 52.037 0.037 0.000 0.727 236 A CB 1.099 20.109 19.000 0.017 0.000 1.284 236 A HN 0.147 nan 8.150 nan 0.000 0.415 237 F N 2.679 122.610 119.950 -0.031 0.000 2.361 237 F HA 0.537 5.064 4.527 0.000 0.000 0.364 237 F C -0.361 175.426 175.800 -0.021 0.000 1.120 237 F CA -0.450 57.529 58.000 -0.036 0.000 1.102 237 F CB 1.346 40.319 39.000 -0.045 0.000 1.183 237 F HN 0.310 nan 8.300 nan 0.000 0.476 238 V N 7.459 127.459 119.914 0.143 0.000 2.417 238 V HA 0.450 4.570 4.120 0.000 0.000 0.291 238 V C -0.054 176.180 176.094 0.232 0.000 1.024 238 V CA -0.779 61.627 62.300 0.177 0.000 0.861 238 V CB 1.657 33.550 31.823 0.117 0.000 0.985 238 V HN 0.505 nan 8.190 nan 0.000 0.436 239 I N 5.476 126.173 120.570 0.212 0.000 2.410 239 I HA 0.369 4.539 4.170 0.000 0.000 0.286 239 I C -0.822 175.294 176.117 -0.002 0.000 1.009 239 I CA -0.624 60.750 61.300 0.123 0.000 1.111 239 I CB 1.890 39.949 38.000 0.098 0.000 1.262 239 I HN 0.457 nan 8.210 nan 0.000 0.443 240 L N 6.907 128.022 121.223 -0.180 0.000 2.257 240 L HA 0.486 4.826 4.340 0.000 0.000 0.290 240 L C -0.477 176.260 176.870 -0.220 0.000 1.044 240 L CA 0.367 54.955 54.840 -0.420 0.000 0.810 240 L CB 0.737 42.157 42.059 -1.064 0.000 1.193 240 L HN 0.455 nan 8.230 nan 0.000 0.425 241 D N 2.746 123.060 120.400 -0.144 0.000 2.326 241 D HA 0.277 4.917 4.640 0.000 0.000 0.251 241 D C -0.257 176.017 176.300 -0.044 0.000 1.023 241 D CA 0.171 54.124 54.000 -0.078 0.000 0.966 241 D CB 1.080 41.831 40.800 -0.082 0.000 1.156 241 D HN 0.563 nan 8.370 nan 0.000 0.494 242 E N 0.335 120.534 120.200 -0.001 0.000 2.328 242 E HA -0.235 4.115 4.350 0.000 0.000 0.233 242 E C 0.454 177.096 176.600 0.070 0.000 1.219 242 E CA 0.750 57.190 56.400 0.067 0.000 0.717 242 E CB -1.836 27.962 29.700 0.164 0.000 1.210 242 E HN 0.476 nan 8.360 nan 0.000 0.381 243 A N 0.799 123.642 122.820 0.038 0.000 2.119 243 A HA -0.206 4.114 4.320 0.000 0.000 0.217 243 A C 2.216 179.845 177.584 0.074 0.000 1.153 243 A CA 1.345 53.405 52.037 0.038 0.000 0.692 243 A CB -0.148 18.879 19.000 0.045 0.000 0.799 243 A HN 0.406 nan 8.150 nan 0.000 0.458 244 Q N 0.436 120.283 119.800 0.078 0.000 2.234 244 Q HA -0.172 4.169 4.340 0.000 0.000 0.206 244 Q C 0.176 176.210 176.000 0.056 0.000 0.980 244 Q CA 1.553 57.398 55.803 0.069 0.000 0.869 244 Q CB -0.793 27.982 28.738 0.061 0.000 0.912 244 Q HN 0.545 nan 8.270 nan 0.000 0.436 245 N N 1.900 120.637 118.700 0.061 0.000 2.421 245 N HA 0.024 4.764 4.740 0.000 0.000 0.201 245 N C -0.088 175.446 175.510 0.040 0.000 1.198 245 N CA 0.781 53.858 53.050 0.044 0.000 0.838 245 N CB 0.273 38.790 38.487 0.051 0.000 1.011 245 N HN 0.531 nan 8.380 nan 0.000 0.463 246 T N -2.664 111.919 114.554 0.048 0.000 2.950 246 T HA 0.566 4.916 4.350 0.000 0.000 0.288 246 T C 0.483 175.215 174.700 0.053 0.000 1.035 246 T CA -0.814 61.317 62.100 0.051 0.000 1.028 246 T CB 1.954 70.855 68.868 0.055 0.000 1.109 246 T HN 0.089 nan 8.240 nan 0.000 0.514 247 T N -1.676 112.912 114.554 0.056 0.000 2.945 247 T HA 0.513 4.863 4.350 0.000 0.000 0.286 247 T C -1.923 172.819 174.700 0.070 0.000 1.025 247 T CA -1.974 60.158 62.100 0.054 0.000 1.039 247 T CB 0.946 69.842 68.868 0.046 0.000 1.068 247 T HN 0.284 nan 8.240 nan 0.000 0.497 248 P HA -0.182 nan 4.420 nan 0.000 0.217 248 P C 1.689 179.037 177.300 0.080 0.000 1.158 248 P CA 2.051 65.194 63.100 0.073 0.000 0.887 248 P CB -0.298 31.435 31.700 0.054 0.000 0.792 249 A N -1.227 121.634 122.820 0.068 0.000 1.902 249 A HA -0.185 4.135 4.320 0.000 0.000 0.217 249 A C 1.528 179.163 177.584 0.086 0.000 1.181 249 A CA 1.206 53.284 52.037 0.068 0.000 0.623 249 A CB -1.101 17.932 19.000 0.055 0.000 0.818 249 A HN 0.242 nan 8.150 nan 0.000 0.443 255 L N 1.207 122.412 121.223 -0.031 0.000 2.131 255 L HA -0.106 4.235 4.340 0.000 0.000 0.210 255 L C 2.079 178.829 176.870 -0.199 0.000 1.092 255 L CA 2.046 56.801 54.840 -0.141 0.000 0.759 255 L CB -0.837 41.269 42.059 0.078 0.000 0.903 255 L HN 0.534 nan 8.230 nan 0.000 0.435 256 T N -3.738 110.745 114.554 -0.119 0.000 3.160 256 T HA 0.004 4.355 4.350 0.000 0.000 0.257 256 T C 1.676 176.286 174.700 -0.150 0.000 1.147 256 T CA -0.007 62.027 62.100 -0.110 0.000 1.064 256 T CB -0.167 68.672 68.868 -0.048 0.000 0.949 256 T HN 0.127 nan 8.240 nan 0.000 0.526 257 R N 0.365 120.728 120.500 -0.229 0.000 2.307 257 R HA 0.290 4.630 4.340 0.000 0.000 0.199 257 R C 0.619 176.770 176.300 -0.249 0.000 1.000 257 R CA -0.292 55.673 56.100 -0.225 0.000 1.023 257 R CB -1.120 29.011 30.300 -0.280 0.000 0.908 257 R HN 0.402 nan 8.270 nan 0.000 0.473 258 L N 1.427 122.479 121.223 -0.286 0.000 2.584 258 L HA 0.100 4.440 4.340 0.000 0.000 0.272 258 L C 0.748 177.455 176.870 -0.272 0.000 1.195 258 L CA 0.386 55.057 54.840 -0.281 0.000 0.920 258 L CB 0.422 42.317 42.059 -0.273 0.000 1.173 258 L HN 0.154 nan 8.230 nan 0.000 0.489 259 G N 3.785 112.442 108.800 -0.239 0.000 2.782 259 G HA2 0.379 4.339 3.960 0.000 0.000 0.201 259 G HA3 0.379 4.339 3.960 0.000 0.000 0.201 259 G C -0.880 173.812 174.900 -0.347 0.000 1.374 259 G CA -0.678 44.272 45.100 -0.251 0.000 1.039 259 G HN 0.425 nan 8.290 nan 0.000 0.576 260 F N -0.530 119.388 119.950 -0.055 0.000 2.397 260 F HA 0.509 5.037 4.527 0.000 0.000 0.331 260 F C 1.305 177.076 175.800 -0.049 0.000 1.090 260 F CA 0.605 58.575 58.000 -0.049 0.000 1.065 260 F CB 1.769 40.747 39.000 -0.036 0.000 1.184 260 F HN 0.777 nan 8.300 nan 0.000 0.499 261 G N 1.610 110.500 108.800 0.150 0.000 2.203 261 G HA2 -0.264 3.697 3.960 0.000 0.000 0.263 261 G HA3 -0.264 3.697 3.960 0.000 0.000 0.263 261 G C -0.062 174.836 174.900 -0.003 0.000 1.012 261 G CA 0.378 45.513 45.100 0.059 0.000 0.749 261 G HN 0.619 nan 8.290 nan 0.000 0.512 262 S N -0.508 115.159 115.700 -0.055 0.000 2.681 262 S HA 0.798 5.268 4.470 0.000 0.000 0.299 262 S C 0.288 174.761 174.600 -0.212 0.000 1.113 262 S CA -0.745 57.385 58.200 -0.117 0.000 1.013 262 S CB 2.147 65.269 63.200 -0.131 0.000 1.076 262 S HN 0.370 nan 8.310 nan 0.000 0.534 266 V N 4.127 123.866 119.914 -0.291 0.000 2.350 266 V HA 0.732 4.852 4.120 0.000 0.000 0.276 266 V C 0.491 176.522 176.094 -0.104 0.000 1.028 266 V CA 0.025 62.149 62.300 -0.292 0.000 0.860 266 V CB 1.869 33.351 31.823 -0.569 0.000 0.990 266 V HN 1.059 nan 8.190 nan 0.000 0.453 267 T N 1.703 116.246 114.554 -0.018 0.000 2.841 267 T HA 0.906 5.256 4.350 0.000 0.000 0.283 267 T C -0.128 174.605 174.700 0.054 0.000 1.000 267 T CA -0.400 61.734 62.100 0.056 0.000 0.977 267 T CB 2.013 70.927 68.868 0.077 0.000 0.979 267 T HN 1.020 nan 8.240 nan 0.000 0.446 268 G N 1.051 109.898 108.800 0.078 0.000 2.623 268 G HA2 0.556 4.516 3.960 0.000 0.000 0.290 268 G HA3 0.556 4.516 3.960 0.000 0.000 0.290 268 G C -1.909 173.026 174.900 0.059 0.000 1.437 268 G CA -0.667 44.476 45.100 0.071 0.000 0.798 268 G HN 0.809 nan 8.290 nan 0.000 0.488 283 L N 0.890 122.145 121.223 0.053 0.000 2.269 283 L HA 0.491 4.831 4.340 0.000 0.000 0.200 283 L C 2.657 179.539 176.870 0.021 0.000 1.069 283 L CA 1.425 56.310 54.840 0.076 0.000 0.804 283 L CB -0.488 41.635 42.059 0.106 0.000 0.987 283 L HN 0.113 nan 8.230 nan 0.000 0.468 284 R N -0.546 119.953 120.500 -0.002 0.000 2.153 284 R HA -0.231 4.109 4.340 0.000 0.000 0.252 284 R C 1.994 178.264 176.300 -0.051 0.000 1.158 284 R CA 1.849 57.922 56.100 -0.045 0.000 0.975 284 R CB -0.801 29.475 30.300 -0.041 0.000 0.871 284 R HN 0.263 nan 8.270 nan 0.000 0.450 285 L N -0.274 120.938 121.223 -0.019 0.000 2.141 285 L HA -0.119 4.221 4.340 0.000 0.000 0.209 285 L C 2.219 179.101 176.870 0.019 0.000 1.094 285 L CA 1.224 56.067 54.840 0.004 0.000 0.763 285 L CB -0.325 41.743 42.059 0.015 0.000 0.908 285 L HN -0.015 nan 8.230 nan 0.000 0.437 286 V N -1.305 118.606 119.914 -0.004 0.000 2.488 286 V HA -0.155 3.965 4.120 0.000 0.000 0.246 286 V C 2.606 178.609 176.094 -0.151 0.000 1.046 286 V CA 1.103 63.392 62.300 -0.018 0.000 1.053 286 V CB -0.680 31.159 31.823 0.027 0.000 0.679 286 V HN 0.348 nan 8.190 nan 0.000 0.458 287 R N -0.608 119.709 120.500 -0.305 0.000 2.119 287 R HA -0.236 4.104 4.340 0.000 0.000 0.246 287 R C 2.446 178.427 176.300 -0.531 0.000 1.146 287 R CA 2.166 57.795 56.100 -0.785 0.000 0.962 287 R CB -0.540 29.408 30.300 -0.586 0.000 0.863 287 R HN 0.685 nan 8.270 nan 0.000 0.442 288 H N 0.054 118.932 119.070 -0.320 0.000 2.307 288 H HA -0.077 4.479 4.556 0.000 0.000 0.303 288 H C 2.003 177.241 175.328 -0.151 0.000 1.073 288 H CA 1.383 57.302 56.048 -0.214 0.000 1.338 288 H CB 0.238 29.916 29.762 -0.140 0.000 1.389 288 H HN 0.015 nan 8.280 nan 0.000 0.503 289 I N 1.516 122.018 120.570 -0.114 0.000 2.208 289 I HA -0.248 3.922 4.170 0.000 0.000 0.245 289 I C 2.204 178.258 176.117 -0.106 0.000 1.097 289 I CA 1.159 62.397 61.300 -0.103 0.000 1.363 289 I CB -0.911 37.096 38.000 0.012 0.000 1.051 289 I HN 0.278 nan 8.210 nan 0.000 0.413 290 L N 0.697 121.883 121.223 -0.062 0.000 2.741 290 L HA 0.184 4.524 4.340 0.000 0.000 0.237 290 L C 2.197 179.085 176.870 0.029 0.000 1.178 290 L CA -0.103 54.761 54.840 0.040 0.000 0.973 290 L CB -0.488 41.684 42.059 0.189 0.000 1.255 290 L HN 0.235 nan 8.230 nan 0.000 0.498 291 R N 0.948 121.362 120.500 -0.142 0.000 2.189 291 R HA -0.035 4.306 4.340 0.000 0.000 0.218 291 R C 1.585 177.844 176.300 -0.068 0.000 1.074 291 R CA 1.398 57.396 56.100 -0.171 0.000 0.991 291 R CB -0.233 29.895 30.300 -0.287 0.000 0.883 291 R HN 0.271 nan 8.270 nan 0.000 0.457 292 G N 1.193 109.956 108.800 -0.061 0.000 2.939 292 G HA2 0.147 4.108 3.960 0.000 0.000 0.210 292 G HA3 0.147 4.108 3.960 0.000 0.000 0.210 292 G C 0.224 175.132 174.900 0.013 0.000 1.160 292 G CA -0.243 44.840 45.100 -0.029 0.000 0.770 292 G HN 0.091 nan 8.290 nan 0.000 0.543 293 V N 1.976 121.916 119.914 0.043 0.000 2.530 293 V HA 0.206 4.326 4.120 0.000 0.000 0.282 293 V C -0.431 175.708 176.094 0.075 0.000 1.048 293 V CA -0.900 61.434 62.300 0.058 0.000 0.997 293 V CB 1.365 33.234 31.823 0.075 0.000 0.987 293 V HN 0.104 nan 8.190 nan 0.000 0.477 294 D N 3.011 123.444 120.400 0.055 0.000 2.283 294 D HA 0.253 4.893 4.640 0.000 0.000 0.248 294 D C 0.644 176.975 176.300 0.052 0.000 1.072 294 D CA -0.007 54.028 54.000 0.058 0.000 0.929 294 D CB 1.092 41.917 40.800 0.040 0.000 1.182 294 D HN 0.732 nan 8.370 nan 0.000 0.433 295 D N -0.584 119.850 120.400 0.056 0.000 3.076 295 D HA -0.162 4.478 4.640 0.000 0.000 0.218 295 D C -1.166 175.162 176.300 0.047 0.000 1.156 295 D CA 0.636 54.658 54.000 0.036 0.000 0.921 295 D CB -0.674 40.130 40.800 0.007 0.000 1.113 295 D HN 0.092 nan 8.370 nan 0.000 0.418 296 V N 0.074 120.046 119.914 0.096 0.000 2.628 296 V HA 0.668 4.789 4.120 0.000 0.000 0.306 296 V C -0.155 176.053 176.094 0.190 0.000 1.045 296 V CA -0.685 61.687 62.300 0.119 0.000 0.905 296 V CB 2.117 34.036 31.823 0.160 0.000 0.997 296 V HN 0.273 nan 8.190 nan 0.000 0.436 297 H N 2.696 121.777 119.070 0.019 0.000 2.865 297 H HA 0.620 5.176 4.556 0.000 0.000 0.362 297 H C -1.686 173.625 175.328 -0.029 0.000 1.114 297 H CA -0.522 55.570 56.048 0.074 0.000 1.208 297 H CB 1.550 31.360 29.762 0.079 0.000 1.727 297 H HN 0.465 nan 8.280 nan 0.000 0.534 298 F N 2.655 122.504 119.950 -0.168 0.000 2.385 298 F HA 0.394 4.921 4.527 0.000 0.000 0.360 298 F C 0.086 175.874 175.800 -0.020 0.000 1.122 298 F CA -0.357 57.630 58.000 -0.022 0.000 1.090 298 F CB 1.643 40.572 39.000 -0.117 0.000 1.150 298 F HN 0.354 nan 8.300 nan 0.000 0.472 299 S N 3.348 119.225 115.700 0.294 0.000 2.474 299 S HA 0.316 4.786 4.470 0.000 0.000 0.321 299 S C -0.503 174.165 174.600 0.113 0.000 1.080 299 S CA -0.886 57.468 58.200 0.258 0.000 1.106 299 S CB 0.732 64.144 63.200 0.354 0.000 0.984 299 S HN 0.367 nan 8.310 nan 0.000 0.464 300 E N 3.055 123.313 120.200 0.097 0.000 2.167 300 E HA 0.342 4.692 4.350 0.000 0.000 0.284 300 E C -0.536 176.069 176.600 0.009 0.000 1.016 300 E CA -0.217 56.211 56.400 0.047 0.000 0.817 300 E CB 1.195 30.925 29.700 0.050 0.000 1.080 300 E HN 0.508 nan 8.360 nan 0.000 0.397 301 L N 1.956 123.153 121.223 -0.042 0.000 2.334 301 L HA 0.474 4.814 4.340 0.000 0.000 0.272 301 L C 0.815 177.670 176.870 -0.025 0.000 1.020 301 L CA -0.540 54.269 54.840 -0.051 0.000 0.812 301 L CB 1.735 43.722 42.059 -0.120 0.000 1.264 301 L HN 0.554 nan 8.230 nan 0.000 0.439 302 T N -3.081 111.464 114.554 -0.016 0.000 2.858 302 T HA 0.256 4.606 4.350 0.000 0.000 0.285 302 T C 0.899 175.591 174.700 -0.014 0.000 1.052 302 T CA -0.459 61.635 62.100 -0.010 0.000 1.009 302 T CB 1.476 70.343 68.868 -0.002 0.000 1.241 302 T HN 0.432 nan 8.240 nan 0.000 0.542 303 S N 0.826 116.519 115.700 -0.012 0.000 2.392 303 S HA -0.153 4.317 4.470 0.000 0.000 0.232 303 S C 2.147 176.736 174.600 -0.017 0.000 1.041 303 S CA 1.813 60.004 58.200 -0.015 0.000 1.026 303 S CB -0.881 62.311 63.200 -0.013 0.000 0.845 303 S HN 0.747 nan 8.310 nan 0.000 0.465 304 S N 1.274 116.965 115.700 -0.014 0.000 2.469 304 S HA -0.079 4.391 4.470 0.000 0.000 0.238 304 S C 1.106 175.695 174.600 -0.018 0.000 0.998 304 S CA 0.882 59.073 58.200 -0.015 0.000 0.957 304 S CB -0.220 62.974 63.200 -0.010 0.000 0.764 304 S HN 0.514 nan 8.310 nan 0.000 0.514 305 D N 0.734 121.123 120.400 -0.018 0.000 2.349 305 D HA 0.102 4.742 4.640 0.000 0.000 0.214 305 D C -0.120 176.168 176.300 -0.021 0.000 1.063 305 D CA 0.201 54.191 54.000 -0.018 0.000 0.847 305 D CB 0.350 41.140 40.800 -0.017 0.000 0.933 305 D HN 0.160 nan 8.370 nan 0.000 0.513 306 V N 2.497 122.396 119.914 -0.025 0.000 2.381 306 V HA 0.050 4.170 4.120 0.000 0.000 0.257 306 V C 0.356 176.428 176.094 -0.036 0.000 1.057 306 V CA -0.157 62.125 62.300 -0.030 0.000 1.013 306 V CB 0.994 32.799 31.823 -0.030 0.000 1.069 306 V HN -0.168 nan 8.190 nan 0.000 0.484 307 V N 7.128 127.017 119.914 -0.041 0.000 2.311 307 V HA 0.491 4.611 4.120 0.000 0.000 0.275 307 V C 0.351 176.412 176.094 -0.055 0.000 1.022 307 V CA -0.541 61.731 62.300 -0.047 0.000 0.830 307 V CB 0.772 32.570 31.823 -0.042 0.000 1.012 307 V HN 0.791 nan 8.190 nan 0.000 0.452 308 R N 1.334 121.806 120.500 -0.047 0.000 2.892 308 R HA 0.485 4.825 4.340 0.000 0.000 0.265 308 R C -0.130 176.165 176.300 -0.009 0.000 1.025 308 R CA -1.074 55.010 56.100 -0.026 0.000 0.982 308 R CB 1.284 31.574 30.300 -0.018 0.000 1.185 308 R HN 0.703 nan 8.270 nan 0.000 0.484 309 H N 2.905 121.946 119.070 -0.049 0.000 3.094 309 H HA -0.107 4.449 4.556 0.000 0.000 0.320 309 H C 0.858 176.169 175.328 -0.028 0.000 1.000 309 H CA 1.029 57.060 56.048 -0.029 0.000 1.413 309 H CB 1.077 30.828 29.762 -0.019 0.000 1.405 309 H HN 0.644 nan 8.280 nan 0.000 0.586 310 Q N 4.737 124.507 119.800 -0.050 0.000 2.234 310 Q HA -0.134 4.206 4.340 0.000 0.000 0.206 310 Q C 1.617 177.708 176.000 0.151 0.000 0.980 310 Q CA 1.160 56.965 55.803 0.003 0.000 0.869 310 Q CB -0.063 28.673 28.738 -0.005 0.000 0.912 310 Q HN 0.717 nan 8.270 nan 0.000 0.436 311 L N 0.621 122.101 121.223 0.428 0.000 2.201 311 L HA -0.137 4.203 4.340 0.000 0.000 0.212 311 L C 2.368 179.337 176.870 0.165 0.000 1.105 311 L CA 0.547 55.578 54.840 0.317 0.000 0.775 311 L CB -0.130 42.043 42.059 0.189 0.000 0.913 311 L HN 0.154 nan 8.230 nan 0.000 0.440 312 V N -0.184 119.795 119.914 0.108 0.000 2.295 312 V HA -0.237 3.883 4.120 0.000 0.000 0.246 312 V C 2.587 178.690 176.094 0.015 0.000 1.049 312 V CA 2.039 64.362 62.300 0.038 0.000 1.024 312 V CB -1.149 30.683 31.823 0.015 0.000 0.648 312 V HN 0.588 nan 8.190 nan 0.000 0.447 313 G N -1.321 107.456 108.800 -0.039 0.000 2.418 313 G HA2 -0.260 3.700 3.960 0.000 0.000 0.217 313 G HA3 -0.260 3.700 3.960 0.000 0.000 0.217 313 G C 1.320 176.187 174.900 -0.056 0.000 1.158 313 G CA 1.056 46.101 45.100 -0.092 0.000 0.771 313 G HN 0.640 nan 8.290 nan 0.000 0.545 314 H N -0.128 118.971 119.070 0.050 0.000 2.387 314 H HA 0.080 4.636 4.556 0.000 0.000 0.299 314 H C 2.535 177.904 175.328 0.069 0.000 1.090 314 H CA 1.047 57.126 56.048 0.052 0.000 1.332 314 H CB 0.060 29.852 29.762 0.051 0.000 1.386 314 H HN 0.319 nan 8.280 nan 0.000 0.516 315 I N -0.329 120.357 120.570 0.194 0.000 2.286 315 I HA -0.213 3.957 4.170 0.000 0.000 0.245 315 I C 2.050 178.293 176.117 0.210 0.000 1.104 315 I CA 0.537 61.952 61.300 0.192 0.000 1.397 315 I CB -0.030 38.058 38.000 0.146 0.000 1.072 315 I HN 0.101 nan 8.210 nan 0.000 0.417 316 V N 0.939 120.918 119.914 0.108 0.000 2.332 316 V HA -0.319 3.802 4.120 0.000 0.000 0.248 316 V C 2.018 178.186 176.094 0.124 0.000 1.055 316 V CA 2.012 64.358 62.300 0.076 0.000 1.038 316 V CB -0.661 31.171 31.823 0.015 0.000 0.651 316 V HN 0.421 nan 8.190 nan 0.000 0.450 317 D N 0.254 120.721 120.400 0.111 0.000 2.117 317 D HA -0.090 4.550 4.640 0.000 0.000 0.198 317 D C 2.263 178.630 176.300 0.112 0.000 0.982 317 D CA 1.545 55.605 54.000 0.101 0.000 0.828 317 D CB -0.393 40.464 40.800 0.094 0.000 0.967 317 D HN 0.434 nan 8.370 nan 0.000 0.464 318 A N 0.271 123.171 122.820 0.133 0.000 1.908 318 A HA -0.236 4.084 4.320 0.000 0.000 0.218 318 A C 2.046 179.653 177.584 0.038 0.000 1.181 318 A CA 1.269 53.350 52.037 0.074 0.000 0.627 318 A CB -1.153 17.888 19.000 0.068 0.000 0.818 318 A HN 0.257 nan 8.150 nan 0.000 0.445 319 Y N 0.494 120.805 120.300 0.019 0.000 2.421 319 Y HA -0.020 4.530 4.550 0.000 0.000 0.292 319 Y C 1.487 177.394 175.900 0.011 0.000 1.136 319 Y CA 0.822 58.929 58.100 0.013 0.000 1.255 319 Y CB -0.173 38.294 38.460 0.011 0.000 0.991 319 Y HN 0.436 nan 8.280 nan 0.000 0.552 320 E N 0.000 120.288 120.200 0.147 0.000 2.725 320 E HA 0.000 4.350 4.350 0.000 0.000 0.291 320 E CA 0.000 56.451 56.400 0.085 0.000 0.976 320 E CB 0.000 29.739 29.700 0.065 0.000 0.812 320 E HN 0.000 nan 8.360 nan 0.000 0.440