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 3obf_1_A DATA FIRST_RESID 126 DATA SEQUENCE SNAEERRVAY PVLRELTERT GETSALXVWN GNESXCVEQI PSRHQVKHLA DATA SEQUENCE PLGARYNEAL SSSVQVFLAS ENEDRVRQLL RSGSITLTGV DEDAVEAYLL DATA SEQUENCE RLKESXERGW AVNFGETSIE EVGVASPVYD HRGNXVASVL IPAPKFRVSQ DATA SEQUENCE DTLNSLGEAC AAAAAKVTTR LGGRAP 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 S HA 0.000 nan 4.470 nan 0.000 0.327 126 S C 0.000 174.617 174.600 0.029 0.000 1.055 126 S CA 0.000 58.211 58.200 0.018 0.000 1.107 126 S CB 0.000 63.206 63.200 0.010 0.000 0.593 127 N N 1.944 120.664 118.700 0.034 0.000 2.610 127 N HA 0.540 5.281 4.740 0.002 0.000 0.309 127 N C 0.982 176.521 175.510 0.048 0.000 1.536 127 N CA 0.542 53.620 53.050 0.046 0.000 0.954 127 N CB 1.201 39.720 38.487 0.054 0.000 1.310 127 N HN 0.611 nan 8.380 nan 0.000 0.502 128 A N 1.147 123.991 122.820 0.041 0.000 1.858 128 A HA -0.169 4.152 4.320 0.002 0.000 0.216 128 A C 2.058 179.669 177.584 0.045 0.000 1.190 128 A CA 1.193 53.253 52.037 0.038 0.000 0.617 128 A CB -0.303 18.714 19.000 0.029 0.000 0.827 128 A HN 0.384 nan 8.150 nan 0.000 0.443 129 E N -0.483 119.746 120.200 0.049 0.000 2.077 129 E HA -0.247 4.104 4.350 0.002 0.000 0.193 129 E C 1.942 178.579 176.600 0.062 0.000 0.989 129 E CA 1.508 57.940 56.400 0.054 0.000 0.800 129 E CB -0.060 29.675 29.700 0.058 0.000 0.746 129 E HN 0.649 nan 8.360 nan 0.000 0.452 130 E N 0.249 120.488 120.200 0.066 0.000 2.058 130 E HA -0.166 4.185 4.350 0.002 0.000 0.194 130 E C 2.143 178.789 176.600 0.077 0.000 0.997 130 E CA 1.195 57.638 56.400 0.072 0.000 0.801 130 E CB -0.066 29.679 29.700 0.075 0.000 0.746 130 E HN 0.148 nan 8.360 nan 0.000 0.450 131 R N -0.045 120.501 120.500 0.077 0.000 2.081 131 R HA -0.089 4.252 4.340 0.002 0.000 0.235 131 R C 2.480 178.843 176.300 0.104 0.000 1.131 131 R CA 1.500 57.654 56.100 0.090 0.000 0.960 131 R CB -0.204 30.141 30.300 0.074 0.000 0.856 131 R HN 0.059 nan 8.270 nan 0.000 0.436 132 R N 0.510 121.057 120.500 0.079 0.000 2.066 132 R HA -0.083 4.258 4.340 0.002 0.000 0.232 132 R C 1.969 178.329 176.300 0.099 0.000 1.131 132 R CA 1.298 57.444 56.100 0.078 0.000 0.955 132 R CB -0.224 30.105 30.300 0.049 0.000 0.851 132 R HN 0.009 nan 8.270 nan 0.000 0.432 133 V N 0.913 120.877 119.914 0.082 0.000 2.548 133 V HA -0.105 4.016 4.120 0.002 0.000 0.249 133 V C 2.304 178.445 176.094 0.077 0.000 1.055 133 V CA 1.733 64.077 62.300 0.074 0.000 1.065 133 V CB -0.173 31.687 31.823 0.062 0.000 0.681 133 V HN 0.586 nan 8.190 nan 0.000 0.462 134 A N -1.233 121.639 122.820 0.086 0.000 1.970 134 A HA -0.180 4.141 4.320 0.002 0.000 0.216 134 A C 2.079 179.701 177.584 0.063 0.000 1.170 134 A CA 1.335 53.411 52.037 0.065 0.000 0.645 134 A CB -0.661 18.377 19.000 0.064 0.000 0.816 134 A HN 0.602 nan 8.150 nan 0.000 0.447 135 Y N 1.658 121.970 120.300 0.020 0.000 2.081 135 Y HA -0.185 4.366 4.550 0.002 0.000 0.280 135 Y C -0.749 175.158 175.900 0.012 0.000 1.163 135 Y CA 2.772 60.883 58.100 0.017 0.000 1.135 135 Y CB -1.060 37.410 38.460 0.018 0.000 0.970 135 Y HN 0.295 nan 8.280 nan 0.000 0.498 136 P HA -0.142 nan 4.420 nan 0.000 0.218 136 P C 1.814 179.042 177.300 -0.120 0.000 1.149 136 P CA 1.677 64.745 63.100 -0.052 0.000 0.817 136 P CB -0.025 31.707 31.700 0.053 0.000 0.785 137 V N -0.550 119.314 119.914 -0.084 0.000 2.453 137 V HA -0.160 3.961 4.120 0.002 0.000 0.247 137 V C 2.423 178.447 176.094 -0.117 0.000 1.048 137 V CA 1.387 63.643 62.300 -0.074 0.000 1.049 137 V CB -1.104 30.699 31.823 -0.034 0.000 0.672 137 V HN 0.045 nan 8.190 nan 0.000 0.457 138 L N -0.284 120.841 121.223 -0.163 0.000 2.093 138 L HA -0.138 4.203 4.340 0.002 0.000 0.208 138 L C 2.705 179.440 176.870 -0.224 0.000 1.085 138 L CA 1.631 56.366 54.840 -0.176 0.000 0.755 138 L CB -0.641 41.316 42.059 -0.171 0.000 0.904 138 L HN 0.251 nan 8.230 nan 0.000 0.435 139 R N 0.623 120.910 120.500 -0.354 0.000 2.073 139 R HA -0.228 4.113 4.340 0.002 0.000 0.234 139 R C 2.249 178.453 176.300 -0.159 0.000 1.134 139 R CA 1.912 57.832 56.100 -0.301 0.000 0.952 139 R CB -0.187 29.880 30.300 -0.389 0.000 0.850 139 R HN 0.382 nan 8.270 nan 0.000 0.433 140 E N 0.258 120.378 120.200 -0.134 0.000 2.085 140 E HA -0.225 4.126 4.350 0.002 0.000 0.194 140 E C 2.004 178.555 176.600 -0.082 0.000 0.994 140 E CA 1.227 57.575 56.400 -0.087 0.000 0.801 140 E CB -0.065 29.593 29.700 -0.069 0.000 0.743 140 E HN 0.289 nan 8.360 nan 0.000 0.453 141 L N 0.688 121.856 121.223 -0.092 0.000 2.056 141 L HA -0.097 4.244 4.340 0.002 0.000 0.207 141 L C 2.279 179.102 176.870 -0.078 0.000 1.078 141 L CA 1.948 56.738 54.840 -0.084 0.000 0.749 141 L CB -0.676 41.331 42.059 -0.087 0.000 0.901 141 L HN 0.057 nan 8.230 nan 0.000 0.433 142 T N 0.164 114.669 114.554 -0.081 0.000 2.821 142 T HA -0.154 4.197 4.350 0.002 0.000 0.267 142 T C 1.558 176.223 174.700 -0.057 0.000 1.046 142 T CA 1.455 63.516 62.100 -0.065 0.000 1.139 142 T CB -0.233 68.596 68.868 -0.064 0.000 0.871 142 T HN 0.663 nan 8.240 nan 0.000 0.454 143 E N 0.834 120.996 120.200 -0.062 0.000 2.204 143 E HA -0.101 4.250 4.350 0.002 0.000 0.194 143 E C 2.080 178.647 176.600 -0.054 0.000 0.989 143 E CA 0.597 56.964 56.400 -0.055 0.000 0.824 143 E CB -0.072 29.598 29.700 -0.050 0.000 0.756 143 E HN 0.228 nan 8.360 nan 0.000 0.477 144 R N 0.761 121.227 120.500 -0.056 0.000 2.173 144 R HA 0.035 4.376 4.340 0.002 0.000 0.208 144 R C 2.267 178.535 176.300 -0.055 0.000 1.035 144 R CA 1.636 57.703 56.100 -0.054 0.000 1.004 144 R CB -0.376 29.889 30.300 -0.058 0.000 0.917 144 R HN 0.467 nan 8.270 nan 0.000 0.462 145 T N -4.332 110.189 114.554 -0.055 0.000 3.000 145 T HA 0.205 4.556 4.350 0.002 0.000 0.248 145 T C 1.433 176.119 174.700 -0.022 0.000 1.034 145 T CA 0.696 62.767 62.100 -0.049 0.000 1.060 145 T CB 0.504 69.335 68.868 -0.062 0.000 0.983 145 T HN 0.287 nan 8.240 nan 0.000 0.482 146 G N 1.394 110.180 108.800 -0.023 0.000 2.162 146 G HA2 -0.198 3.763 3.960 0.002 0.000 0.260 146 G HA3 -0.198 3.763 3.960 0.002 0.000 0.260 146 G C -0.177 174.773 174.900 0.082 0.000 0.976 146 G CA 0.335 45.438 45.100 0.006 0.000 0.655 146 G HN 0.629 nan 8.290 nan 0.000 0.533 147 E N 0.182 120.394 120.200 0.021 0.000 2.281 147 E HA 0.501 4.852 4.350 0.002 0.000 0.262 147 E C 0.270 176.859 176.600 -0.018 0.000 0.933 147 E CA -0.471 55.931 56.400 0.003 0.000 0.809 147 E CB 0.896 30.575 29.700 -0.035 0.000 1.242 147 E HN 0.096 nan 8.360 nan 0.000 0.418 148 T N 1.475 116.015 114.554 -0.023 0.000 2.933 148 T HA 0.135 4.486 4.350 0.002 0.000 0.306 148 T C 0.018 174.698 174.700 -0.034 0.000 1.045 148 T CA 0.398 62.484 62.100 -0.023 0.000 1.143 148 T CB 0.180 69.039 68.868 -0.015 0.000 1.003 148 T HN 0.231 nan 8.240 nan 0.000 0.540 149 S N 1.443 117.122 115.700 -0.035 0.000 2.513 149 S HA 0.789 5.260 4.470 0.002 0.000 0.299 149 S C -0.402 174.187 174.600 -0.018 0.000 1.087 149 S CA -0.879 57.295 58.200 -0.043 0.000 1.012 149 S CB 1.879 65.039 63.200 -0.066 0.000 1.044 149 S HN 0.971 nan 8.310 nan 0.000 0.485 150 A N 1.743 124.558 122.820 -0.008 0.000 2.549 150 A HA 0.808 5.129 4.320 0.002 0.000 0.297 150 A C -1.216 176.389 177.584 0.035 0.000 1.061 150 A CA -0.570 51.484 52.037 0.028 0.000 0.690 150 A CB 1.132 20.160 19.000 0.047 0.000 1.287 150 A HN 0.672 nan 8.150 nan 0.000 0.402 154 W N 4.344 125.144 121.300 -0.833 0.000 2.429 154 W HA 0.530 5.191 4.660 0.001 0.000 0.314 154 W C 0.067 176.354 176.519 -0.386 0.000 1.062 154 W CA -0.043 56.762 57.345 -0.899 0.000 1.211 154 W CB 2.320 30.964 29.460 -1.361 0.000 1.305 154 W HN 1.038 nan 8.180 nan 0.000 0.476 155 N N 3.315 121.597 118.700 -0.697 0.000 2.230 155 N HA 0.194 4.935 4.740 0.002 0.000 0.202 155 N C 0.989 176.041 175.510 -0.763 0.000 1.119 155 N CA 0.553 53.261 53.050 -0.570 0.000 0.851 155 N CB 0.687 38.959 38.487 -0.359 0.000 0.990 155 N HN 0.737 nan 8.380 nan 0.000 0.497 156 G N 1.159 109.037 108.800 -1.537 0.000 2.284 156 G HA2 -0.316 3.645 3.960 0.002 0.000 0.216 156 G HA3 -0.316 3.645 3.960 0.002 0.000 0.216 156 G C 0.447 174.858 174.900 -0.815 0.000 1.009 156 G CA 0.279 44.802 45.100 -0.962 0.000 0.625 156 G HN 0.619 nan 8.290 nan 0.000 0.501 157 N N 0.357 118.503 118.700 -0.925 0.000 2.116 157 N HA 0.305 5.046 4.740 0.002 0.000 0.230 157 N C -0.062 175.161 175.510 -0.479 0.000 1.326 157 N CA 0.435 53.176 53.050 -0.515 0.000 0.867 157 N CB 0.592 38.949 38.487 -0.216 0.000 1.174 157 N HN 0.557 nan 8.380 nan 0.000 0.506 158 E N -0.578 119.127 120.200 -0.826 0.000 2.363 158 E HA 0.368 4.719 4.350 0.002 0.000 0.281 158 E C -1.567 174.972 176.600 -0.101 0.000 0.953 158 E CA -0.670 55.570 56.400 -0.267 0.000 0.778 158 E CB 2.040 31.639 29.700 -0.169 0.000 1.220 158 E HN 0.041 nan 8.360 nan 0.000 0.431 162 V N 1.111 121.097 119.914 0.120 0.000 3.645 162 V HA 0.531 4.652 4.120 0.002 0.000 0.275 162 V C 0.252 176.404 176.094 0.096 0.000 1.356 162 V CA 0.778 63.135 62.300 0.094 0.000 1.051 162 V CB 0.201 32.074 31.823 0.084 0.000 0.828 162 V HN 0.871 nan 8.190 nan 0.000 0.441 163 E N 0.892 121.158 120.200 0.109 0.000 2.388 163 E HA 0.548 4.899 4.350 0.002 0.000 0.289 163 E C -1.480 175.187 176.600 0.112 0.000 0.944 163 E CA -0.412 56.062 56.400 0.123 0.000 0.792 163 E CB 1.901 31.686 29.700 0.143 0.000 1.239 163 E HN 0.645 nan 8.360 nan 0.000 0.412 164 Q N 3.342 123.212 119.800 0.116 0.000 2.482 164 Q HA 0.568 4.909 4.340 0.002 0.000 0.286 164 Q C -1.595 174.450 176.000 0.074 0.000 1.007 164 Q CA -0.835 55.016 55.803 0.080 0.000 0.801 164 Q CB 1.365 30.151 28.738 0.080 0.000 1.455 164 Q HN 0.341 nan 8.270 nan 0.000 0.398 165 I N 2.228 122.810 120.570 0.021 0.000 2.406 165 I HA 0.506 4.677 4.170 0.002 0.000 0.290 165 I C -2.390 173.729 176.117 0.003 0.000 0.999 165 I CA -2.233 59.069 61.300 0.004 0.000 1.124 165 I CB 1.410 39.369 38.000 -0.068 0.000 1.289 165 I HN 0.689 nan 8.210 nan 0.000 0.441 166 P HA 0.093 nan 4.420 nan 0.000 0.278 166 P C 0.011 177.304 177.300 -0.012 0.000 1.238 166 P CA -0.267 62.827 63.100 -0.011 0.000 0.794 166 P CB 1.097 32.782 31.700 -0.026 0.000 0.955 167 S N 1.628 117.322 115.700 -0.010 0.000 2.561 167 S HA -0.085 4.386 4.470 0.002 0.000 0.294 167 S C 1.636 176.270 174.600 0.057 0.000 1.294 167 S CA -0.215 58.007 58.200 0.037 0.000 1.055 167 S CB 0.039 63.267 63.200 0.045 0.000 0.819 167 S HN 0.520 nan 8.310 nan 0.000 0.503 168 R N 2.660 123.204 120.500 0.073 0.000 2.316 168 R HA -0.007 4.334 4.340 0.002 0.000 0.202 168 R C 0.157 176.515 176.300 0.096 0.000 1.029 168 R CA 1.110 57.222 56.100 0.020 0.000 1.018 168 R CB -0.429 29.824 30.300 -0.078 0.000 0.888 168 R HN 0.814 nan 8.270 nan 0.000 0.471 169 H N -0.015 119.041 119.070 -0.023 0.000 2.823 169 H HA 0.206 4.763 4.556 0.002 0.000 0.222 169 H C -1.286 174.039 175.328 -0.004 0.000 1.414 169 H CA -1.442 54.602 56.048 -0.005 0.000 1.289 169 H CB -0.994 28.779 29.762 0.018 0.000 1.970 169 H HN 0.297 nan 8.280 nan 0.000 0.517 170 Q N 0.277 120.091 119.800 0.022 0.000 2.373 170 Q HA 0.414 4.755 4.340 0.002 0.000 0.255 170 Q C 0.605 176.589 176.000 -0.026 0.000 0.980 170 Q CA -0.148 55.616 55.803 -0.065 0.000 0.882 170 Q CB 2.297 30.942 28.738 -0.155 0.000 1.249 170 Q HN 0.225 nan 8.270 nan 0.000 0.438 171 V N -0.916 119.011 119.914 0.021 0.000 2.906 171 V HA 0.186 4.307 4.120 0.002 0.000 0.221 171 V C 0.358 176.530 176.094 0.129 0.000 1.147 171 V CA 0.081 62.431 62.300 0.083 0.000 1.235 171 V CB -0.356 31.542 31.823 0.126 0.000 1.000 171 V HN 0.547 nan 8.190 nan 0.000 0.510 172 K N 1.322 121.804 120.400 0.137 0.000 2.298 172 K HA 0.266 4.587 4.320 0.002 0.000 0.280 172 K C -0.823 175.893 176.600 0.194 0.000 1.032 172 K CA -0.056 56.344 56.287 0.187 0.000 0.958 172 K CB 0.386 32.965 32.500 0.130 0.000 0.978 172 K HN 0.574 nan 8.250 nan 0.000 0.472 173 H N 2.511 121.608 119.070 0.046 0.000 3.089 173 H HA 0.163 4.720 4.556 0.001 0.000 0.262 173 H C 0.012 175.376 175.328 0.060 0.000 1.160 173 H CA 0.012 56.089 56.048 0.048 0.000 1.482 173 H CB -0.294 29.496 29.762 0.045 0.000 1.511 173 H HN 0.187 nan 8.280 nan 0.000 0.483 174 L N 1.284 122.583 121.223 0.127 0.000 2.379 174 L HA 0.416 4.757 4.340 0.002 0.000 0.269 174 L C 0.876 177.829 176.870 0.139 0.000 1.084 174 L CA -1.151 53.763 54.840 0.123 0.000 0.802 174 L CB 0.995 43.092 42.059 0.064 0.000 1.175 174 L HN 0.759 nan 8.230 nan 0.000 0.448 175 A N 1.588 124.533 122.820 0.208 0.000 2.511 175 A HA -0.126 4.195 4.320 0.002 0.000 0.297 175 A C -2.183 175.512 177.584 0.186 0.000 1.476 175 A CA -0.297 51.886 52.037 0.243 0.000 0.757 175 A CB -2.061 17.015 19.000 0.128 0.000 1.072 175 A HN 0.465 nan 8.150 nan 0.000 0.413 176 P HA 0.355 nan 4.420 nan 0.000 0.274 176 P C 0.502 177.872 177.300 0.117 0.000 1.231 176 P CA -0.310 62.872 63.100 0.136 0.000 0.790 176 P CB 0.536 32.310 31.700 0.124 0.000 0.951 177 L N 1.282 122.565 121.223 0.099 0.000 2.615 177 L HA 0.000 4.341 4.340 0.002 0.000 0.284 177 L C 1.897 178.805 176.870 0.064 0.000 1.237 177 L CA 1.480 56.370 54.840 0.085 0.000 0.905 177 L CB -1.090 41.011 42.059 0.071 0.000 1.149 177 L HN 0.894 nan 8.230 nan 0.000 0.499 178 G N 1.956 110.794 108.800 0.063 0.000 2.205 178 G HA2 -0.282 3.679 3.960 0.002 0.000 0.261 178 G HA3 -0.282 3.679 3.960 0.002 0.000 0.261 178 G C 0.477 175.382 174.900 0.007 0.000 0.980 178 G CA 0.033 45.152 45.100 0.031 0.000 0.632 178 G HN 1.038 nan 8.290 nan 0.000 0.533 179 A N 0.197 123.028 122.820 0.019 0.000 2.498 179 A HA 0.634 4.955 4.320 0.002 0.000 0.239 179 A C 0.714 178.208 177.584 -0.150 0.000 1.068 179 A CA 0.718 52.699 52.037 -0.093 0.000 0.766 179 A CB 0.178 19.155 19.000 -0.038 0.000 1.003 179 A HN 0.600 nan 8.150 nan 0.000 0.497 180 R N 0.650 120.939 120.500 -0.352 0.000 2.534 180 R HA 0.515 4.856 4.340 0.002 0.000 0.301 180 R C -1.885 174.155 176.300 -0.433 0.000 0.961 180 R CA -0.279 55.682 56.100 -0.232 0.000 0.871 180 R CB 1.691 31.915 30.300 -0.127 0.000 1.170 180 R HN 0.735 nan 8.270 nan 0.000 0.446 181 Y N 1.897 122.253 120.300 0.095 0.000 2.350 181 Y HA 0.243 4.793 4.550 0.001 0.000 0.338 181 Y C 0.667 176.650 175.900 0.139 0.000 0.961 181 Y CA -0.861 57.309 58.100 0.116 0.000 1.100 181 Y CB 1.573 40.120 38.460 0.147 0.000 1.179 181 Y HN 0.617 nan 8.280 nan 0.000 0.454 182 N N 0.723 119.552 118.700 0.214 0.000 2.305 182 N HA 0.074 4.815 4.740 0.002 0.000 0.248 182 N C -0.863 174.744 175.510 0.161 0.000 1.290 182 N CA -0.244 52.916 53.050 0.183 0.000 0.873 182 N CB 0.284 38.823 38.487 0.086 0.000 1.261 182 N HN 0.671 nan 8.380 nan 0.000 0.504 183 E N 0.409 120.718 120.200 0.182 0.000 2.259 183 E HA 0.443 4.794 4.350 0.002 0.000 0.281 183 E C 0.645 177.329 176.600 0.140 0.000 1.027 183 E CA -0.283 56.195 56.400 0.130 0.000 0.838 183 E CB 1.565 31.344 29.700 0.131 0.000 1.066 183 E HN 0.292 nan 8.360 nan 0.000 0.401 184 A N 4.202 127.059 122.820 0.062 0.000 1.948 184 A HA -0.201 4.120 4.320 0.002 0.000 0.220 184 A C 1.761 179.481 177.584 0.226 0.000 1.177 184 A CA 1.427 53.480 52.037 0.027 0.000 0.636 184 A CB -0.360 18.408 19.000 -0.388 0.000 0.815 184 A HN 0.658 nan 8.150 nan 0.000 0.449 185 L N 0.013 121.339 121.223 0.171 0.000 2.554 185 L HA 0.042 4.383 4.340 0.002 0.000 0.226 185 L C 0.555 177.508 176.870 0.140 0.000 1.137 185 L CA -0.300 54.656 54.840 0.195 0.000 0.863 185 L CB -0.197 41.950 42.059 0.146 0.000 0.985 185 L HN 0.145 nan 8.230 nan 0.000 0.451 186 S N 0.158 115.936 115.700 0.130 0.000 2.537 186 S HA -0.028 4.443 4.470 0.002 0.000 0.286 186 S C 1.493 176.119 174.600 0.042 0.000 1.299 186 S CA 0.169 58.413 58.200 0.073 0.000 1.067 186 S CB 1.322 64.578 63.200 0.093 0.000 0.864 186 S HN 0.424 nan 8.310 nan 0.000 0.494 187 S N 3.212 118.906 115.700 -0.010 0.000 2.370 187 S HA -0.188 4.283 4.470 0.002 0.000 0.226 187 S C 2.045 176.601 174.600 -0.073 0.000 1.033 187 S CA 1.433 59.619 58.200 -0.024 0.000 1.011 187 S CB -0.708 62.481 63.200 -0.019 0.000 0.852 187 S HN 0.821 nan 8.310 nan 0.000 0.457 188 S N 1.115 116.761 115.700 -0.089 0.000 2.436 188 S HA 0.076 4.547 4.470 0.002 0.000 0.228 188 S C 1.801 176.381 174.600 -0.034 0.000 1.014 188 S CA 0.664 58.783 58.200 -0.135 0.000 0.950 188 S CB -0.747 62.422 63.200 -0.052 0.000 0.784 188 S HN 0.359 nan 8.310 nan 0.000 0.504 189 V N 2.127 122.110 119.914 0.114 0.000 2.358 189 V HA -0.181 3.940 4.120 0.002 0.000 0.246 189 V C 2.891 179.000 176.094 0.024 0.000 1.047 189 V CA 2.035 64.450 62.300 0.191 0.000 1.035 189 V CB -0.967 31.031 31.823 0.293 0.000 0.658 189 V HN 0.535 nan 8.190 nan 0.000 0.452 190 Q N -0.507 119.304 119.800 0.019 0.000 2.061 190 Q HA -0.195 4.146 4.340 0.002 0.000 0.204 190 Q C 2.377 178.267 176.000 -0.184 0.000 0.984 190 Q CA 2.037 57.810 55.803 -0.051 0.000 0.846 190 Q CB -0.400 28.288 28.738 -0.084 0.000 0.902 190 Q HN 0.532 nan 8.270 nan 0.000 0.421 191 V N 0.393 120.146 119.914 -0.268 0.000 2.255 191 V HA -0.271 3.850 4.120 0.002 0.000 0.247 191 V C 1.952 177.764 176.094 -0.470 0.000 1.051 191 V CA 1.926 63.988 62.300 -0.396 0.000 1.018 191 V CB -0.625 30.875 31.823 -0.539 0.000 0.641 191 V HN 0.267 nan 8.190 nan 0.000 0.445 192 F N -0.355 119.339 119.950 -0.427 0.000 2.171 192 F HA -0.084 4.444 4.527 0.002 0.000 0.300 192 F C 2.143 177.505 175.800 -0.730 0.000 1.090 192 F CA 1.121 58.666 58.000 -0.759 0.000 1.293 192 F CB -0.826 37.307 39.000 -1.445 0.000 1.013 192 F HN 0.044 nan 8.300 nan 0.000 0.486 193 L N -0.551 120.445 121.223 -0.377 0.000 2.201 193 L HA -0.155 4.186 4.340 0.002 0.000 0.212 193 L C 2.594 179.410 176.870 -0.090 0.000 1.105 193 L CA 0.844 55.587 54.840 -0.161 0.000 0.775 193 L CB -0.968 41.115 42.059 0.040 0.000 0.913 193 L HN 0.140 nan 8.230 nan 0.000 0.440 194 A N 0.111 122.852 122.820 -0.132 0.000 2.024 194 A HA -0.204 4.117 4.320 0.002 0.000 0.220 194 A C 2.466 180.019 177.584 -0.052 0.000 1.164 194 A CA 1.870 53.848 52.037 -0.098 0.000 0.643 194 A CB -0.474 18.453 19.000 -0.122 0.000 0.806 194 A HN 0.525 nan 8.150 nan 0.000 0.451 195 S N -0.676 114.988 115.700 -0.060 0.000 2.527 195 S HA 0.055 4.526 4.470 0.002 0.000 0.222 195 S C 0.502 175.118 174.600 0.026 0.000 0.985 195 S CA -0.097 58.104 58.200 0.003 0.000 0.921 195 S CB -0.070 63.143 63.200 0.021 0.000 0.772 195 S HN 0.483 nan 8.310 nan 0.000 0.529 196 E N 2.620 122.831 120.200 0.019 0.000 2.314 196 E HA 0.192 4.543 4.350 0.002 0.000 0.262 196 E C -0.213 176.421 176.600 0.056 0.000 1.093 196 E CA -0.516 55.924 56.400 0.067 0.000 0.908 196 E CB 0.360 30.125 29.700 0.108 0.000 1.091 196 E HN 0.384 nan 8.360 nan 0.000 0.425 197 N N 1.526 120.265 118.700 0.064 0.000 2.492 197 N HA -0.088 4.653 4.740 0.002 0.000 0.260 197 N C 0.755 176.298 175.510 0.056 0.000 1.215 197 N CA 0.320 53.401 53.050 0.052 0.000 0.923 197 N CB 0.714 39.231 38.487 0.051 0.000 1.092 197 N HN 0.407 nan 8.380 nan 0.000 0.448 198 E N 2.201 122.428 120.200 0.045 0.000 2.086 198 E HA -0.262 4.089 4.350 0.002 0.000 0.200 198 E C 0.662 177.297 176.600 0.058 0.000 1.012 198 E CA 2.259 58.689 56.400 0.050 0.000 0.812 198 E CB 0.050 29.771 29.700 0.036 0.000 0.743 198 E HN 0.700 nan 8.360 nan 0.000 0.453 199 D N -0.461 119.969 120.400 0.049 0.000 2.144 199 D HA -0.162 4.479 4.640 0.002 0.000 0.200 199 D C 1.931 178.265 176.300 0.056 0.000 0.978 199 D CA 0.865 54.894 54.000 0.047 0.000 0.833 199 D CB -0.047 40.775 40.800 0.037 0.000 0.961 199 D HN -0.059 nan 8.370 nan 0.000 0.470 200 R N 0.999 121.540 120.500 0.067 0.000 2.081 200 R HA -0.082 4.259 4.340 0.002 0.000 0.235 200 R C 1.740 178.101 176.300 0.103 0.000 1.131 200 R CA 0.978 57.129 56.100 0.084 0.000 0.960 200 R CB -0.771 29.589 30.300 0.100 0.000 0.856 200 R HN 0.102 nan 8.270 nan 0.000 0.436 201 V N 1.021 121.000 119.914 0.109 0.000 2.295 201 V HA -0.232 3.889 4.120 0.002 0.000 0.246 201 V C 2.413 178.564 176.094 0.095 0.000 1.049 201 V CA 2.252 64.630 62.300 0.129 0.000 1.024 201 V CB -0.508 31.407 31.823 0.154 0.000 0.648 201 V HN 0.345 nan 8.190 nan 0.000 0.447 202 R N -0.254 120.292 120.500 0.077 0.000 2.083 202 R HA -0.233 4.108 4.340 0.002 0.000 0.237 202 R C 2.452 178.776 176.300 0.041 0.000 1.137 202 R CA 1.987 58.119 56.100 0.053 0.000 0.951 202 R CB -0.399 29.929 30.300 0.046 0.000 0.851 202 R HN 0.618 nan 8.270 nan 0.000 0.434 203 Q N 0.433 120.261 119.800 0.046 0.000 2.084 203 Q HA -0.132 4.209 4.340 0.002 0.000 0.202 203 Q C 2.266 178.289 176.000 0.038 0.000 0.978 203 Q CA 1.278 57.104 55.803 0.038 0.000 0.844 203 Q CB -0.147 28.615 28.738 0.040 0.000 0.898 203 Q HN 0.337 nan 8.270 nan 0.000 0.426 204 L N 0.190 121.448 121.223 0.058 0.000 2.083 204 L HA -0.215 4.126 4.340 0.002 0.000 0.209 204 L C 2.213 179.103 176.870 0.032 0.000 1.083 204 L CA 0.956 55.834 54.840 0.062 0.000 0.752 204 L CB -0.304 41.827 42.059 0.120 0.000 0.899 204 L HN 0.261 nan 8.230 nan 0.000 0.433 205 L N -1.080 120.152 121.223 0.014 0.000 2.044 205 L HA -0.111 4.230 4.340 0.002 0.000 0.205 205 L C 2.771 179.632 176.870 -0.015 0.000 1.075 205 L CA 0.830 55.654 54.840 -0.028 0.000 0.747 205 L CB -0.492 41.525 42.059 -0.070 0.000 0.903 205 L HN 0.176 nan 8.230 nan 0.000 0.435 206 R N 0.083 120.582 120.500 -0.002 0.000 2.189 206 R HA -0.062 4.279 4.340 0.002 0.000 0.223 206 R C 2.413 178.714 176.300 0.002 0.000 1.092 206 R CA 1.418 57.518 56.100 0.000 0.000 0.989 206 R CB -0.748 29.556 30.300 0.006 0.000 0.876 206 R HN 0.490 nan 8.270 nan 0.000 0.457 207 S N -0.690 115.013 115.700 0.005 0.000 2.489 207 S HA 0.041 4.512 4.470 0.002 0.000 0.228 207 S C 1.544 176.145 174.600 0.000 0.000 0.995 207 S CA 0.821 59.023 58.200 0.004 0.000 0.934 207 S CB 0.150 63.354 63.200 0.007 0.000 0.771 207 S HN 0.472 nan 8.310 nan 0.000 0.522 208 G N 0.471 109.270 108.800 -0.001 0.000 2.179 208 G HA2 -0.318 3.643 3.960 0.002 0.000 0.260 208 G HA3 -0.318 3.643 3.960 0.002 0.000 0.260 208 G C 1.000 175.900 174.900 0.001 0.000 0.977 208 G CA 0.563 45.661 45.100 -0.003 0.000 0.641 208 G HN 0.576 nan 8.290 nan 0.000 0.533 209 S N -0.423 115.281 115.700 0.005 0.000 2.359 209 S HA 0.094 4.565 4.470 0.002 0.000 0.224 209 S C 1.117 175.732 174.600 0.025 0.000 1.035 209 S CA 1.066 59.270 58.200 0.006 0.000 1.018 209 S CB 0.073 63.277 63.200 0.006 0.000 0.876 209 S HN 0.462 nan 8.310 nan 0.000 0.448 210 I N 2.709 123.304 120.570 0.042 0.000 2.354 210 I HA 0.244 4.415 4.170 0.002 0.000 0.292 210 I C 0.413 176.534 176.117 0.007 0.000 0.989 210 I CA -0.254 61.081 61.300 0.059 0.000 1.188 210 I CB 1.047 39.110 38.000 0.105 0.000 1.342 210 I HN 0.141 nan 8.210 nan 0.000 0.457 211 T N 4.884 119.444 114.554 0.011 0.000 2.875 211 T HA 0.722 5.073 4.350 0.002 0.000 0.284 211 T C -0.644 174.033 174.700 -0.039 0.000 0.995 211 T CA -0.665 61.428 62.100 -0.010 0.000 1.060 211 T CB 1.887 70.760 68.868 0.008 0.000 0.967 211 T HN 0.378 nan 8.240 nan 0.000 0.476 212 L N 1.979 123.168 121.223 -0.056 0.000 2.513 212 L HA 0.512 4.853 4.340 0.002 0.000 0.261 212 L C -0.263 176.584 176.870 -0.038 0.000 0.945 212 L CA -0.255 54.539 54.840 -0.076 0.000 0.848 212 L CB 2.379 44.333 42.059 -0.175 0.000 1.334 212 L HN 0.869 nan 8.230 nan 0.000 0.407 213 T N 3.555 118.100 114.554 -0.016 0.000 2.817 213 T HA 0.451 4.802 4.350 0.002 0.000 0.295 213 T C 0.702 175.400 174.700 -0.003 0.000 0.958 213 T CA 0.888 62.987 62.100 -0.002 0.000 1.157 213 T CB 0.040 68.915 68.868 0.011 0.000 0.898 213 T HN 1.264 nan 8.240 nan 0.000 0.536 214 G N 3.161 111.960 108.800 -0.002 0.000 2.325 214 G HA2 -0.154 3.807 3.960 0.002 0.000 0.274 214 G HA3 -0.154 3.807 3.960 0.002 0.000 0.274 214 G C 0.228 175.127 174.900 -0.002 0.000 0.921 214 G CA 0.048 45.148 45.100 0.001 0.000 1.340 214 G HN 1.284 nan 8.290 nan 0.000 0.447 215 V N -0.584 119.323 119.914 -0.012 0.000 2.572 215 V HA 0.716 4.837 4.120 0.002 0.000 0.291 215 V C 0.238 176.332 176.094 -0.001 0.000 1.039 215 V CA 0.047 62.339 62.300 -0.014 0.000 1.055 215 V CB 1.473 33.279 31.823 -0.029 0.000 0.969 215 V HN 0.942 nan 8.190 nan 0.000 0.482 216 D N 2.134 122.539 120.400 0.007 0.000 2.759 216 D HA 0.509 5.150 4.640 0.002 0.000 0.321 216 D C 0.912 177.222 176.300 0.017 0.000 1.267 216 D CA 0.057 54.063 54.000 0.011 0.000 0.933 216 D CB 0.931 41.737 40.800 0.011 0.000 1.431 216 D HN 0.519 nan 8.370 nan 0.000 0.504 217 E N 0.102 120.312 120.200 0.017 0.000 2.086 217 E HA -0.240 4.111 4.350 0.002 0.000 0.200 217 E C 1.240 177.856 176.600 0.027 0.000 1.012 217 E CA 2.606 59.019 56.400 0.021 0.000 0.812 217 E CB -1.385 28.325 29.700 0.017 0.000 0.743 217 E HN 0.744 nan 8.360 nan 0.000 0.453 218 D N -0.713 119.702 120.400 0.025 0.000 2.249 218 D HA 0.331 4.972 4.640 0.002 0.000 0.205 218 D C 1.977 178.300 176.300 0.039 0.000 0.962 218 D CA 1.142 55.159 54.000 0.028 0.000 0.860 218 D CB -0.217 40.595 40.800 0.021 0.000 0.955 218 D HN 0.499 nan 8.370 nan 0.000 0.505 219 A N 0.837 123.680 122.820 0.039 0.000 1.930 219 A HA -0.058 4.263 4.320 0.002 0.000 0.217 219 A C 2.356 179.989 177.584 0.081 0.000 1.175 219 A CA 1.298 53.366 52.037 0.052 0.000 0.627 219 A CB -0.847 18.173 19.000 0.033 0.000 0.815 219 A HN 0.178 nan 8.150 nan 0.000 0.443 220 V N 0.220 120.173 119.914 0.064 0.000 2.307 220 V HA -0.190 3.931 4.120 0.002 0.000 0.245 220 V C 2.579 178.746 176.094 0.121 0.000 1.045 220 V CA 2.061 64.415 62.300 0.090 0.000 1.024 220 V CB -0.673 31.183 31.823 0.054 0.000 0.651 220 V HN 0.498 nan 8.190 nan 0.000 0.449 221 E N 0.458 120.703 120.200 0.076 0.000 2.077 221 E HA -0.185 4.166 4.350 0.002 0.000 0.193 221 E C 2.366 178.998 176.600 0.055 0.000 0.989 221 E CA 1.550 57.984 56.400 0.057 0.000 0.800 221 E CB -0.619 29.102 29.700 0.034 0.000 0.746 221 E HN 0.561 nan 8.360 nan 0.000 0.452 222 A N 0.559 123.417 122.820 0.063 0.000 1.902 222 A HA -0.221 4.100 4.320 0.002 0.000 0.217 222 A C 2.170 179.792 177.584 0.063 0.000 1.181 222 A CA 1.559 53.626 52.037 0.051 0.000 0.623 222 A CB -0.866 18.168 19.000 0.057 0.000 0.818 222 A HN 0.352 nan 8.150 nan 0.000 0.443 223 Y N 0.335 120.634 120.300 -0.001 0.000 2.181 223 Y HA -0.122 4.429 4.550 0.001 0.000 0.288 223 Y C 1.954 177.849 175.900 -0.009 0.000 1.146 223 Y CA 1.721 59.821 58.100 -0.001 0.000 1.164 223 Y CB -0.240 38.225 38.460 0.010 0.000 0.982 223 Y HN 0.218 nan 8.280 nan 0.000 0.515 224 L N -0.775 120.474 121.223 0.044 0.000 2.083 224 L HA -0.215 4.126 4.340 0.002 0.000 0.209 224 L C 2.356 179.163 176.870 -0.104 0.000 1.083 224 L CA 1.041 55.861 54.840 -0.033 0.000 0.752 224 L CB -0.653 41.429 42.059 0.038 0.000 0.899 224 L HN 0.326 nan 8.230 nan 0.000 0.433 225 L N -0.093 121.083 121.223 -0.078 0.000 2.056 225 L HA -0.175 4.166 4.340 0.002 0.000 0.207 225 L C 2.642 179.429 176.870 -0.137 0.000 1.078 225 L CA 1.624 56.412 54.840 -0.087 0.000 0.749 225 L CB -0.716 41.310 42.059 -0.055 0.000 0.901 225 L HN 0.112 nan 8.230 nan 0.000 0.433 226 R N -0.640 119.754 120.500 -0.178 0.000 2.127 226 R HA -0.150 4.191 4.340 0.002 0.000 0.238 226 R C 2.204 178.332 176.300 -0.286 0.000 1.134 226 R CA 1.682 57.647 56.100 -0.225 0.000 0.975 226 R CB -0.272 29.884 30.300 -0.239 0.000 0.865 226 R HN 0.457 nan 8.270 nan 0.000 0.447 227 L N 0.354 121.365 121.223 -0.354 0.000 1.994 227 L HA -0.198 4.143 4.340 0.002 0.000 0.208 227 L C 2.486 179.239 176.870 -0.196 0.000 1.071 227 L CA 1.658 56.318 54.840 -0.301 0.000 0.745 227 L CB -0.483 41.401 42.059 -0.292 0.000 0.892 227 L HN 0.153 nan 8.230 nan 0.000 0.431 228 K N 0.137 120.443 120.400 -0.157 0.000 2.063 228 K HA -0.194 4.127 4.320 0.002 0.000 0.208 228 K C 1.988 178.506 176.600 -0.137 0.000 1.048 228 K CA 1.465 57.680 56.287 -0.121 0.000 0.928 228 K CB -0.082 32.362 32.500 -0.093 0.000 0.713 228 K HN 0.349 nan 8.250 nan 0.000 0.442 229 E N 0.832 120.939 120.200 -0.155 0.000 2.153 229 E HA -0.112 4.239 4.350 0.002 0.000 0.194 229 E C 1.015 177.480 176.600 -0.225 0.000 0.988 229 E CA 0.781 57.075 56.400 -0.176 0.000 0.811 229 E CB 0.003 29.602 29.700 -0.169 0.000 0.746 229 E HN 0.294 nan 8.360 nan 0.000 0.466 233 R N 1.113 121.428 120.500 -0.309 0.000 2.092 233 R HA -0.047 4.294 4.340 0.002 0.000 0.231 233 R C 1.432 177.441 176.300 -0.484 0.000 1.119 233 R CA 2.226 58.006 56.100 -0.534 0.000 0.970 233 R CB 0.073 29.858 30.300 -0.859 0.000 0.864 233 R HN 0.321 nan 8.270 nan 0.000 0.440 234 G N -1.186 107.457 108.800 -0.263 0.000 2.195 234 G HA2 -0.213 3.748 3.960 0.002 0.000 0.224 234 G HA3 -0.213 3.748 3.960 0.002 0.000 0.224 234 G C -0.517 174.500 174.900 0.196 0.000 0.990 234 G CA 0.177 45.287 45.100 0.018 0.000 0.639 234 G HN 0.466 nan 8.290 nan 0.000 0.514 235 W N -0.681 120.576 121.300 -0.072 0.000 3.296 235 W HA 0.855 5.515 4.660 0.001 0.000 0.314 235 W C -0.273 176.188 176.519 -0.096 0.000 1.238 235 W CA -1.357 55.934 57.345 -0.089 0.000 1.193 235 W CB 0.658 30.071 29.460 -0.079 0.000 1.383 235 W HN 0.797 nan 8.180 nan 0.000 0.545 236 A N 1.844 124.707 122.820 0.072 0.000 2.279 236 A HA 0.852 5.173 4.320 0.002 0.000 0.303 236 A C -1.328 176.338 177.584 0.136 0.000 1.108 236 A CA -0.822 51.213 52.037 -0.004 0.000 0.830 236 A CB 1.301 20.262 19.000 -0.065 0.000 1.106 236 A HN 0.881 nan 8.150 nan 0.000 0.493 237 V N 1.880 121.843 119.914 0.083 0.000 2.588 237 V HA 0.413 4.533 4.120 0.002 0.000 0.304 237 V C -0.795 175.362 176.094 0.105 0.000 1.042 237 V CA -0.697 61.684 62.300 0.135 0.000 0.877 237 V CB 1.924 33.823 31.823 0.126 0.000 0.996 237 V HN 0.931 nan 8.190 nan 0.000 0.425 238 N N 3.603 122.376 118.700 0.122 0.000 2.524 238 N HA 0.325 5.066 4.740 0.002 0.000 0.261 238 N C -1.424 174.197 175.510 0.185 0.000 0.998 238 N CA -0.426 52.698 53.050 0.123 0.000 0.915 238 N CB 1.037 39.565 38.487 0.068 0.000 1.187 238 N HN 0.473 nan 8.380 nan 0.000 0.507 239 F N 3.779 123.744 119.950 0.024 0.000 2.344 239 F HA 0.448 4.976 4.527 0.001 0.000 0.344 239 F C 1.268 177.079 175.800 0.019 0.000 1.140 239 F CA -0.498 57.513 58.000 0.018 0.000 1.256 239 F CB -0.050 38.963 39.000 0.022 0.000 1.573 239 F HN 0.698 nan 8.300 nan 0.000 0.547 240 G N 2.869 111.565 108.800 -0.172 0.000 2.225 240 G HA2 -0.346 3.615 3.960 0.002 0.000 0.267 240 G HA3 -0.346 3.615 3.960 0.002 0.000 0.267 240 G C 0.864 175.737 174.900 -0.047 0.000 1.024 240 G CA 0.683 45.685 45.100 -0.164 0.000 0.784 240 G HN 0.615 nan 8.290 nan 0.000 0.507 241 E N -1.048 119.163 120.200 0.019 0.000 2.452 241 E HA 0.065 4.416 4.350 0.002 0.000 0.197 241 E C 2.375 179.007 176.600 0.052 0.000 1.022 241 E CA 1.003 57.434 56.400 0.052 0.000 0.890 241 E CB 0.197 29.951 29.700 0.091 0.000 0.918 241 E HN 0.654 nan 8.360 nan 0.000 0.496 242 T N -2.872 111.712 114.554 0.050 0.000 2.990 242 T HA 0.116 4.467 4.350 0.002 0.000 0.249 242 T C 0.743 175.471 174.700 0.048 0.000 1.039 242 T CA -0.248 61.888 62.100 0.060 0.000 1.036 242 T CB 0.818 69.737 68.868 0.086 0.000 0.994 242 T HN -0.035 nan 8.240 nan 0.000 0.489 243 S N 0.538 116.257 115.700 0.031 0.000 2.649 243 S HA 0.405 4.876 4.470 0.002 0.000 0.274 243 S C 0.750 175.345 174.600 -0.009 0.000 1.176 243 S CA -0.875 57.338 58.200 0.022 0.000 0.988 243 S CB 0.806 64.029 63.200 0.039 0.000 1.071 243 S HN 0.435 nan 8.310 nan 0.000 0.478 244 I N 2.330 122.892 120.570 -0.013 0.000 2.657 244 I HA -0.015 4.156 4.170 0.002 0.000 0.261 244 I C 1.510 177.595 176.117 -0.053 0.000 1.212 244 I CA 1.667 62.943 61.300 -0.040 0.000 1.453 244 I CB -0.362 37.624 38.000 -0.023 0.000 1.092 244 I HN 0.791 nan 8.210 nan 0.000 0.452 245 E N 1.568 121.756 120.200 -0.021 0.000 2.501 245 E HA 0.261 4.612 4.350 0.002 0.000 0.200 245 E C -0.303 176.285 176.600 -0.020 0.000 1.016 245 E CA -0.391 56.010 56.400 0.002 0.000 0.921 245 E CB 0.251 29.983 29.700 0.053 0.000 1.034 245 E HN 0.644 nan 8.360 nan 0.000 0.468 246 E N 0.293 120.465 120.200 -0.047 0.000 2.317 246 E HA 0.533 4.884 4.350 0.002 0.000 0.270 246 E C -1.304 175.249 176.600 -0.078 0.000 0.885 246 E CA -1.001 55.368 56.400 -0.052 0.000 0.760 246 E CB 2.949 32.646 29.700 -0.004 0.000 1.227 246 E HN -0.075 nan 8.360 nan 0.000 0.434 247 V N 0.603 120.472 119.914 -0.074 0.000 3.074 247 V HA 0.897 5.018 4.120 0.002 0.000 0.314 247 V C -0.206 175.879 176.094 -0.015 0.000 1.117 247 V CA -0.433 61.847 62.300 -0.033 0.000 1.014 247 V CB 2.278 34.086 31.823 -0.026 0.000 1.057 247 V HN 0.816 nan 8.190 nan 0.000 0.438 248 G N 0.898 109.711 108.800 0.022 0.000 2.732 248 G HA2 0.647 4.608 3.960 0.002 0.000 0.296 248 G HA3 0.647 4.608 3.960 0.002 0.000 0.296 248 G C -1.553 173.360 174.900 0.022 0.000 1.448 248 G CA -0.112 44.982 45.100 -0.010 0.000 0.911 248 G HN 1.143 nan 8.290 nan 0.000 0.528 249 V N -1.449 118.458 119.914 -0.012 0.000 2.823 249 V HA 1.016 5.137 4.120 0.002 0.000 0.312 249 V C 0.009 176.090 176.094 -0.022 0.000 1.072 249 V CA -0.671 61.641 62.300 0.019 0.000 0.937 249 V CB 1.320 33.108 31.823 -0.058 0.000 1.013 249 V HN 2.092 nan 8.190 nan 0.000 0.430 250 A N 2.395 125.222 122.820 0.011 0.000 2.539 250 A HA 0.957 5.278 4.320 0.002 0.000 0.296 250 A C -0.505 177.061 177.584 -0.029 0.000 1.073 250 A CA -0.526 51.477 52.037 -0.056 0.000 0.700 250 A CB 2.055 20.981 19.000 -0.123 0.000 1.296 250 A HN 1.177 nan 8.150 nan 0.000 0.405 251 S N 1.678 117.329 115.700 -0.082 0.000 2.549 251 S HA 0.825 5.296 4.470 0.002 0.000 0.280 251 S C -3.015 171.476 174.600 -0.182 0.000 1.109 251 S CA -1.058 57.102 58.200 -0.067 0.000 0.905 251 S CB 2.319 65.526 63.200 0.011 0.000 1.081 251 S HN 0.643 nan 8.310 nan 0.000 0.477 252 P HA 0.459 nan 4.420 nan 0.000 0.281 252 P C -1.214 175.850 177.300 -0.394 0.000 1.249 252 P CA -0.499 62.358 63.100 -0.406 0.000 0.810 252 P CB 0.848 32.248 31.700 -0.499 0.000 1.008 253 V N 3.319 122.976 119.914 -0.428 0.000 2.555 253 V HA 0.367 4.488 4.120 0.002 0.000 0.302 253 V C -0.553 175.304 176.094 -0.394 0.000 1.038 253 V CA -0.403 61.745 62.300 -0.254 0.000 0.887 253 V CB 1.021 32.794 31.823 -0.084 0.000 0.991 253 V HN 0.423 nan 8.190 nan 0.000 0.434 254 Y N 2.107 122.425 120.300 0.029 0.000 2.509 254 Y HA 0.569 5.120 4.550 0.002 0.000 0.341 254 Y C 0.288 176.208 175.900 0.034 0.000 1.038 254 Y CA -1.167 56.950 58.100 0.028 0.000 1.089 254 Y CB 1.403 39.871 38.460 0.013 0.000 1.241 254 Y HN 0.810 nan 8.280 nan 0.000 0.468 255 D N -1.059 119.451 120.400 0.183 0.000 2.506 255 D HA 0.065 4.706 4.640 0.002 0.000 0.272 255 D C 0.815 177.163 176.300 0.081 0.000 1.214 255 D CA -0.398 53.667 54.000 0.108 0.000 1.067 255 D CB 0.135 40.954 40.800 0.031 0.000 1.117 255 D HN 0.774 nan 8.370 nan 0.000 0.578 256 H N -1.873 117.242 119.070 0.075 0.000 2.521 256 H HA 0.147 4.704 4.556 0.002 0.000 0.286 256 H C 1.182 176.536 175.328 0.043 0.000 1.034 256 H CA 0.916 56.996 56.048 0.052 0.000 1.278 256 H CB -0.076 29.710 29.762 0.040 0.000 1.386 256 H HN 0.239 nan 8.280 nan 0.000 0.567 257 R N 0.034 120.310 120.500 -0.373 0.000 2.317 257 R HA 0.196 4.537 4.340 0.002 0.000 0.208 257 R C 0.954 177.212 176.300 -0.070 0.000 0.914 257 R CA 0.434 56.413 56.100 -0.201 0.000 1.060 257 R CB 0.614 30.755 30.300 -0.264 0.000 1.015 257 R HN 0.607 nan 8.270 nan 0.000 0.498 258 G N 1.208 109.994 108.800 -0.023 0.000 2.157 258 G HA2 -0.246 3.715 3.960 0.002 0.000 0.248 258 G HA3 -0.246 3.715 3.960 0.002 0.000 0.248 258 G C -0.040 174.936 174.900 0.127 0.000 0.979 258 G CA -0.178 44.920 45.100 -0.003 0.000 0.650 258 G HN 0.245 nan 8.290 nan 0.000 0.529 262 A N 0.608 123.550 122.820 0.203 0.000 2.511 262 A HA 0.958 5.279 4.320 0.002 0.000 0.293 262 A C -0.566 177.075 177.584 0.096 0.000 1.098 262 A CA 0.153 52.369 52.037 0.299 0.000 0.643 262 A CB 1.031 20.126 19.000 0.157 0.000 1.302 262 A HN 1.933 nan 8.150 nan 0.000 0.446 263 S N -0.757 114.972 115.700 0.047 0.000 2.588 263 S HA 0.733 5.204 4.470 0.002 0.000 0.275 263 S C -1.134 173.422 174.600 -0.075 0.000 1.130 263 S CA -0.530 57.552 58.200 -0.197 0.000 0.855 263 S CB 1.332 64.182 63.200 -0.582 0.000 1.116 263 S HN 1.529 nan 8.310 nan 0.000 0.472 264 V N 2.598 122.456 119.914 -0.094 0.000 2.439 264 V HA 0.604 4.725 4.120 0.002 0.000 0.282 264 V C -0.424 175.625 176.094 -0.074 0.000 1.039 264 V CA -0.610 61.655 62.300 -0.057 0.000 0.913 264 V CB 1.023 32.814 31.823 -0.054 0.000 0.983 264 V HN 0.853 nan 8.190 nan 0.000 0.460 265 L N 6.721 127.910 121.223 -0.056 0.000 2.346 265 L HA 0.669 5.010 4.340 0.002 0.000 0.276 265 L C -0.657 176.172 176.870 -0.068 0.000 1.006 265 L CA 0.019 54.816 54.840 -0.072 0.000 0.817 265 L CB 1.581 43.594 42.059 -0.076 0.000 1.272 265 L HN 0.558 nan 8.230 nan 0.000 0.421 266 I N 7.298 127.820 120.570 -0.080 0.000 2.405 266 I HA 0.401 4.572 4.170 0.002 0.000 0.280 266 I C -2.269 173.803 176.117 -0.075 0.000 1.027 266 I CA -1.582 59.671 61.300 -0.078 0.000 1.161 266 I CB 1.444 39.386 38.000 -0.098 0.000 1.300 266 I HN 0.493 nan 8.210 nan 0.000 0.463 267 P HA 0.601 nan 4.420 nan 0.000 0.290 267 P C -1.100 176.160 177.300 -0.067 0.000 1.275 267 P CA -0.404 62.657 63.100 -0.065 0.000 0.841 267 P CB 2.361 34.029 31.700 -0.054 0.000 1.042 268 A N 2.852 125.623 122.820 -0.082 0.000 2.606 268 A HA 0.734 5.055 4.320 0.002 0.000 0.293 268 A C -2.975 174.506 177.584 -0.172 0.000 1.082 268 A CA -1.693 50.267 52.037 -0.129 0.000 0.685 268 A CB 1.067 19.985 19.000 -0.137 0.000 1.284 268 A HN 0.323 nan 8.150 nan 0.000 0.408 269 P HA 0.218 nan 4.420 nan 0.000 0.276 269 P C 0.269 177.307 177.300 -0.438 0.000 1.230 269 P CA -0.093 62.803 63.100 -0.340 0.000 0.776 269 P CB 1.234 32.642 31.700 -0.487 0.000 0.888 270 K N 3.097 123.349 120.400 -0.246 0.000 2.103 270 K HA -0.190 4.131 4.320 0.002 0.000 0.207 270 K C 1.798 178.278 176.600 -0.200 0.000 1.048 270 K CA 1.707 57.858 56.287 -0.226 0.000 0.930 270 K CB -0.667 31.707 32.500 -0.210 0.000 0.716 270 K HN 0.452 nan 8.250 nan 0.000 0.444 271 F N 1.242 121.150 119.950 -0.069 0.000 2.192 271 F HA -0.215 4.313 4.527 0.002 0.000 0.301 271 F C 1.647 177.429 175.800 -0.029 0.000 1.079 271 F CA 1.390 59.361 58.000 -0.048 0.000 1.303 271 F CB -0.594 38.380 39.000 -0.042 0.000 1.024 271 F HN -0.005 nan 8.300 nan 0.000 0.494 272 R N 0.421 120.583 120.500 -0.562 0.000 2.362 272 R HA 0.442 4.783 4.340 0.002 0.000 0.227 272 R C -0.872 175.337 176.300 -0.151 0.000 0.905 272 R CA 0.065 56.004 56.100 -0.268 0.000 1.067 272 R CB -0.124 29.944 30.300 -0.387 0.000 1.078 272 R HN 0.237 nan 8.270 nan 0.000 0.516 273 V N 2.269 122.101 119.914 -0.136 0.000 2.407 273 V HA 0.281 4.402 4.120 0.002 0.000 0.291 273 V C 0.029 176.185 176.094 0.104 0.000 1.018 273 V CA -0.817 61.468 62.300 -0.026 0.000 0.842 273 V CB 1.511 33.314 31.823 -0.034 0.000 0.996 273 V HN 0.431 nan 8.190 nan 0.000 0.426 274 S N 3.096 118.872 115.700 0.126 0.000 2.707 274 S HA 0.321 4.792 4.470 0.002 0.000 0.276 274 S C 0.971 175.679 174.600 0.179 0.000 1.179 274 S CA -0.303 58.015 58.200 0.197 0.000 0.992 274 S CB 1.516 64.777 63.200 0.102 0.000 1.030 274 S HN 0.673 nan 8.310 nan 0.000 0.554 275 Q N 0.279 120.112 119.800 0.054 0.000 2.152 275 Q HA -0.207 4.134 4.340 0.002 0.000 0.206 275 Q C 1.009 176.941 176.000 -0.114 0.000 0.985 275 Q CA 2.310 57.957 55.803 -0.261 0.000 0.863 275 Q CB -0.289 28.230 28.738 -0.366 0.000 0.904 275 Q HN 0.790 nan 8.270 nan 0.000 0.422 276 D N -0.821 119.554 120.400 -0.042 0.000 2.097 276 D HA -0.125 4.516 4.640 0.002 0.000 0.197 276 D C 1.867 178.152 176.300 -0.026 0.000 0.984 276 D CA 1.789 55.773 54.000 -0.027 0.000 0.826 276 D CB -0.546 40.247 40.800 -0.011 0.000 0.973 276 D HN 0.259 nan 8.370 nan 0.000 0.460 277 T N 1.679 116.226 114.554 -0.011 0.000 2.684 277 T HA -0.159 4.192 4.350 0.002 0.000 0.267 277 T C 2.014 176.689 174.700 -0.043 0.000 1.036 277 T CA 0.637 62.724 62.100 -0.022 0.000 1.148 277 T CB -0.447 68.418 68.868 -0.005 0.000 0.863 277 T HN 0.022 nan 8.240 nan 0.000 0.436 278 L N 1.653 122.869 121.223 -0.011 0.000 1.990 278 L HA -0.162 4.179 4.340 0.002 0.000 0.213 278 L C 1.993 178.819 176.870 -0.074 0.000 1.072 278 L CA 1.900 56.731 54.840 -0.015 0.000 0.755 278 L CB -0.772 41.306 42.059 0.032 0.000 0.889 278 L HN 0.170 nan 8.230 nan 0.000 0.432 279 N N -1.318 117.359 118.700 -0.038 0.000 2.149 279 N HA -0.208 4.533 4.740 0.002 0.000 0.188 279 N C 2.007 177.397 175.510 -0.201 0.000 1.019 279 N CA 1.452 54.500 53.050 -0.003 0.000 0.857 279 N CB -0.306 38.232 38.487 0.085 0.000 0.997 279 N HN 0.385 nan 8.380 nan 0.000 0.426 280 S N -0.088 115.516 115.700 -0.162 0.000 2.383 280 S HA 0.047 4.518 4.470 0.002 0.000 0.227 280 S C 1.759 176.189 174.600 -0.283 0.000 1.026 280 S CA 0.665 58.747 58.200 -0.196 0.000 0.981 280 S CB -0.248 62.883 63.200 -0.115 0.000 0.818 280 S HN 0.215 nan 8.310 nan 0.000 0.472 281 L N 0.830 121.896 121.223 -0.263 0.000 2.042 281 L HA -0.050 4.291 4.340 0.002 0.000 0.210 281 L C 2.824 179.402 176.870 -0.487 0.000 1.076 281 L CA 1.292 55.961 54.840 -0.285 0.000 0.749 281 L CB -1.162 40.782 42.059 -0.191 0.000 0.893 281 L HN 0.462 nan 8.230 nan 0.000 0.432 282 G N -0.261 108.056 108.800 -0.804 0.000 2.440 282 G HA2 -0.263 3.698 3.960 0.002 0.000 0.218 282 G HA3 -0.263 3.698 3.960 0.002 0.000 0.218 282 G C 1.422 175.307 174.900 -1.692 0.000 1.154 282 G CA 0.798 44.870 45.100 -1.712 0.000 0.767 282 G HN 0.430 nan 8.290 nan 0.000 0.552 283 E N 0.466 119.824 120.200 -1.405 0.000 2.106 283 E HA 0.024 4.374 4.350 0.002 0.000 0.192 283 E C 2.903 179.278 176.600 -0.375 0.000 0.984 283 E CA 0.736 56.691 56.400 -0.743 0.000 0.806 283 E CB -0.172 29.279 29.700 -0.416 0.000 0.750 283 E HN 0.420 nan 8.360 nan 0.000 0.458 284 A N 0.705 123.318 122.820 -0.346 0.000 1.898 284 A HA -0.205 4.116 4.320 0.002 0.000 0.216 284 A C 2.366 179.837 177.584 -0.189 0.000 1.181 284 A CA 1.248 53.157 52.037 -0.214 0.000 0.620 284 A CB -1.035 17.853 19.000 -0.186 0.000 0.819 284 A HN 0.471 nan 8.150 nan 0.000 0.442 285 C N -0.747 118.405 119.300 -0.248 0.000 2.429 285 C HA 0.097 4.558 4.460 0.002 0.000 0.277 285 C C 3.184 178.115 174.990 -0.098 0.000 1.262 285 C CA 1.245 60.161 59.018 -0.169 0.000 1.733 285 C CB -1.269 26.355 27.740 -0.193 0.000 2.010 285 C HN 0.662 nan 8.230 nan 0.000 0.483 286 A N 0.140 122.909 122.820 -0.086 0.000 1.930 286 A HA 0.149 4.470 4.320 0.002 0.000 0.217 286 A C 2.435 180.027 177.584 0.013 0.000 1.175 286 A CA 2.054 54.115 52.037 0.040 0.000 0.627 286 A CB -1.047 18.071 19.000 0.196 0.000 0.815 286 A HN 0.792 nan 8.150 nan 0.000 0.443 287 A N -0.067 122.735 122.820 -0.030 0.000 1.902 287 A HA 0.175 4.496 4.320 0.002 0.000 0.217 287 A C 2.501 180.073 177.584 -0.021 0.000 1.181 287 A CA 2.033 54.057 52.037 -0.021 0.000 0.623 287 A CB -0.991 17.985 19.000 -0.041 0.000 0.818 287 A HN 1.008 nan 8.150 nan 0.000 0.443 288 A N -0.104 122.692 122.820 -0.041 0.000 1.902 288 A HA 0.169 4.490 4.320 0.002 0.000 0.217 288 A C 2.508 180.080 177.584 -0.020 0.000 1.181 288 A CA 2.072 54.087 52.037 -0.037 0.000 0.623 288 A CB -1.046 17.920 19.000 -0.057 0.000 0.818 288 A HN 1.077 nan 8.150 nan 0.000 0.443 289 A N -0.180 122.629 122.820 -0.019 0.000 1.933 289 A HA 0.150 4.471 4.320 0.002 0.000 0.218 289 A C 2.451 180.048 177.584 0.022 0.000 1.175 289 A CA 2.039 54.070 52.037 -0.009 0.000 0.628 289 A CB -0.903 18.082 19.000 -0.025 0.000 0.814 289 A HN 1.063 nan 8.150 nan 0.000 0.444 290 A N -0.556 122.285 122.820 0.034 0.000 1.969 290 A HA -0.111 4.209 4.320 0.002 0.000 0.218 290 A C 2.123 179.732 177.584 0.041 0.000 1.169 290 A CA 1.646 53.715 52.037 0.052 0.000 0.635 290 A CB -0.331 18.698 19.000 0.048 0.000 0.810 290 A HN 0.501 nan 8.150 nan 0.000 0.445 291 K N -0.395 120.019 120.400 0.023 0.000 2.057 291 K HA -0.048 4.273 4.320 0.002 0.000 0.206 291 K C 1.927 178.544 176.600 0.028 0.000 1.050 291 K CA 1.353 57.652 56.287 0.019 0.000 0.935 291 K CB -0.297 32.206 32.500 0.005 0.000 0.715 291 K HN 0.330 nan 8.250 nan 0.000 0.439 292 V N 1.156 121.085 119.914 0.026 0.000 2.295 292 V HA -0.249 3.872 4.120 0.002 0.000 0.246 292 V C 2.200 178.326 176.094 0.053 0.000 1.049 292 V CA 2.067 64.388 62.300 0.035 0.000 1.024 292 V CB -0.690 31.149 31.823 0.026 0.000 0.648 292 V HN 0.387 nan 8.190 nan 0.000 0.447 293 T N -0.333 114.260 114.554 0.064 0.000 2.652 293 T HA -0.232 4.119 4.350 0.002 0.000 0.267 293 T C 1.985 176.738 174.700 0.088 0.000 1.039 293 T CA 2.266 64.425 62.100 0.098 0.000 1.153 293 T CB -0.475 68.480 68.868 0.144 0.000 0.863 293 T HN 0.548 nan 8.240 nan 0.000 0.428 294 T N 1.788 116.383 114.554 0.068 0.000 2.665 294 T HA -0.105 4.246 4.350 0.002 0.000 0.268 294 T C 2.071 176.802 174.700 0.051 0.000 1.035 294 T CA 1.069 63.201 62.100 0.055 0.000 1.151 294 T CB -0.185 68.707 68.868 0.040 0.000 0.862 294 T HN 0.333 nan 8.240 nan 0.000 0.438 295 R N 0.419 120.948 120.500 0.049 0.000 2.235 295 R HA 0.149 4.490 4.340 0.002 0.000 0.213 295 R C 2.006 178.338 176.300 0.054 0.000 1.059 295 R CA 0.576 56.703 56.100 0.045 0.000 0.997 295 R CB -0.285 30.040 30.300 0.041 0.000 0.884 295 R HN 0.403 nan 8.270 nan 0.000 0.462 296 L N -0.309 120.956 121.223 0.069 0.000 2.599 296 L HA 0.125 4.466 4.340 0.002 0.000 0.230 296 L C 1.115 178.045 176.870 0.101 0.000 1.141 296 L CA 0.419 55.311 54.840 0.087 0.000 0.877 296 L CB 0.011 42.131 42.059 0.102 0.000 1.009 296 L HN 0.366 nan 8.230 nan 0.000 0.447 297 G N 0.166 109.016 108.800 0.083 0.000 2.153 297 G HA2 -0.231 3.730 3.960 0.002 0.000 0.252 297 G HA3 -0.231 3.730 3.960 0.002 0.000 0.252 297 G C 0.519 175.498 174.900 0.131 0.000 0.994 297 G CA 0.009 45.160 45.100 0.086 0.000 0.698 297 G HN 0.516 nan 8.290 nan 0.000 0.521 298 G N -1.261 107.617 108.800 0.130 0.000 2.528 298 G HA2 0.946 4.907 3.960 0.002 0.000 0.289 298 G HA3 0.946 4.907 3.960 0.002 0.000 0.289 298 G C -0.213 174.746 174.900 0.099 0.000 1.192 298 G CA 0.647 45.832 45.100 0.141 0.000 0.921 298 G HN 1.579 nan 8.290 nan 0.000 0.512 299 R N -0.984 119.555 120.500 0.065 0.000 2.548 299 R HA 0.814 5.155 4.340 0.002 0.000 0.280 299 R C 0.071 176.275 176.300 -0.160 0.000 1.061 299 R CA -0.107 55.987 56.100 -0.010 0.000 0.915 299 R CB 0.567 30.857 30.300 -0.017 0.000 1.210 299 R HN 1.966 nan 8.270 nan 0.000 0.442 300 A N 2.608 125.300 122.820 -0.214 0.000 2.520 300 A HA 0.651 4.972 4.320 0.002 0.000 0.235 300 A C 0.151 177.426 177.584 -0.516 0.000 1.065 300 A CA 0.446 52.150 52.037 -0.555 0.000 0.764 300 A CB -0.996 17.873 19.000 -0.218 0.000 1.002 300 A HN 1.985 nan 8.150 nan 0.000 0.502 301 P HA 0.000 nan 4.420 nan 0.000 0.216 301 P CA 0.000 62.884 63.100 -0.360 0.000 0.800 301 P CB 0.000 31.555 31.700 -0.241 0.000 0.726