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 3ipd_1_B DATA FIRST_RESID 189 DATA SEQUENCE KQALSEIETR HSEIIKLENS IRELHDMFMD MAMLVESQGE MIDRIEYNVE DATA SEQUENCE HAVDYVERAV SDTKKAVKYQ SKARRKKIMI IICCVILGII IASTIGGI 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 189 K HA 0.000 nan 4.320 nan 0.000 0.191 189 K C 0.000 176.602 176.600 0.003 0.000 0.988 189 K CA 0.000 56.289 56.287 0.003 0.000 0.838 189 K CB 0.000 32.501 32.500 0.002 0.000 1.064 190 Q N 0.851 120.653 119.800 0.004 0.000 2.302 190 Q HA 0.260 4.592 4.340 -0.013 0.000 0.202 190 Q C 1.638 177.642 176.000 0.006 0.000 0.936 190 Q CA 1.343 57.148 55.803 0.004 0.000 0.886 190 Q CB 0.933 29.673 28.738 0.004 0.000 0.986 190 Q HN 0.478 nan 8.270 nan 0.000 0.487 191 A N 0.095 122.918 122.820 0.006 0.000 2.275 191 A HA 0.176 4.488 4.320 -0.013 0.000 0.212 191 A C 1.563 179.154 177.584 0.011 0.000 1.201 191 A CA 0.093 52.136 52.037 0.008 0.000 0.843 191 A CB -0.083 18.921 19.000 0.008 0.000 0.873 191 A HN 0.222 nan 8.150 nan 0.000 0.492 192 L N -1.692 119.537 121.223 0.009 0.000 2.638 192 L HA 0.200 4.532 4.340 -0.013 0.000 0.232 192 L C 2.090 178.965 176.870 0.009 0.000 1.099 192 L CA 0.721 55.567 54.840 0.011 0.000 0.883 192 L CB 0.289 42.353 42.059 0.007 0.000 1.136 192 L HN 0.312 nan 8.230 nan 0.000 0.492 193 S N 0.032 115.737 115.700 0.008 0.000 2.535 193 S HA -0.020 4.442 4.470 -0.013 0.000 0.214 193 S C 1.611 176.218 174.600 0.011 0.000 0.980 193 S CA 0.278 58.482 58.200 0.007 0.000 0.907 193 S CB 0.216 63.419 63.200 0.004 0.000 0.790 193 S HN 0.604 nan 8.310 nan 0.000 0.510 194 E N 0.320 120.529 120.200 0.014 0.000 2.364 194 E HA 0.137 4.479 4.350 -0.013 0.000 0.196 194 E C 1.548 178.165 176.600 0.027 0.000 0.990 194 E CA 0.216 56.626 56.400 0.018 0.000 0.886 194 E CB -0.249 29.459 29.700 0.014 0.000 0.866 194 E HN 0.545 nan 8.360 nan 0.000 0.493 195 I N 1.632 122.222 120.570 0.032 0.000 2.876 195 I HA -0.073 4.089 4.170 -0.013 0.000 0.264 195 I C 2.517 178.678 176.117 0.074 0.000 1.204 195 I CA 0.773 62.104 61.300 0.052 0.000 1.485 195 I CB -0.055 37.974 38.000 0.048 0.000 1.103 195 I HN 0.180 nan 8.210 nan 0.000 0.446 196 E N 0.880 121.105 120.200 0.041 0.000 2.299 196 E HA -0.113 4.229 4.350 -0.013 0.000 0.193 196 E C 1.605 178.219 176.600 0.023 0.000 0.998 196 E CA 1.015 57.426 56.400 0.018 0.000 0.851 196 E CB 0.278 29.975 29.700 -0.005 0.000 0.795 196 E HN 0.298 nan 8.360 nan 0.000 0.492 197 T N -0.073 114.501 114.554 0.032 0.000 3.037 197 T HA 0.160 4.502 4.350 -0.013 0.000 0.252 197 T C 1.682 176.410 174.700 0.047 0.000 1.073 197 T CA -0.125 61.993 62.100 0.031 0.000 1.091 197 T CB 0.171 69.050 68.868 0.019 0.000 0.935 197 T HN 0.062 nan 8.240 nan 0.000 0.488 198 R N 0.229 120.764 120.500 0.058 0.000 2.062 198 R HA 0.041 4.372 4.340 -0.013 0.000 0.226 198 R C 2.253 178.610 176.300 0.095 0.000 1.125 198 R CA 1.092 57.227 56.100 0.057 0.000 0.966 198 R CB -0.316 30.008 30.300 0.039 0.000 0.861 198 R HN 0.532 nan 8.270 nan 0.000 0.433 199 H N -0.279 118.792 119.070 0.002 0.000 2.387 199 H HA -0.077 4.479 4.556 0.001 0.000 0.299 199 H C 2.174 177.504 175.328 0.003 0.000 1.090 199 H CA 1.514 57.563 56.048 0.002 0.000 1.332 199 H CB 0.120 29.883 29.762 0.002 0.000 1.386 199 H HN 0.064 nan 8.280 nan 0.000 0.516 200 S N -0.446 115.356 115.700 0.170 0.000 2.440 200 S HA -0.156 4.306 4.470 -0.013 0.000 0.238 200 S C 1.605 176.252 174.600 0.078 0.000 1.010 200 S CA 1.757 60.002 58.200 0.074 0.000 0.972 200 S CB -0.113 63.103 63.200 0.025 0.000 0.774 200 S HN 0.616 nan 8.310 nan 0.000 0.501 201 E N -0.615 119.634 120.200 0.081 0.000 2.434 201 E HA 0.247 4.589 4.350 -0.013 0.000 0.207 201 E C 1.691 178.320 176.600 0.049 0.000 0.929 201 E CA 0.055 56.487 56.400 0.053 0.000 1.001 201 E CB 0.108 29.829 29.700 0.035 0.000 1.016 201 E HN 0.500 nan 8.360 nan 0.000 0.502 202 I N 1.356 121.958 120.570 0.053 0.000 2.454 202 I HA -0.218 3.944 4.170 -0.013 0.000 0.254 202 I C 2.079 178.213 176.117 0.027 0.000 1.156 202 I CA 1.170 62.479 61.300 0.015 0.000 1.433 202 I CB -0.097 37.877 38.000 -0.044 0.000 1.082 202 I HN 0.135 nan 8.210 nan 0.000 0.432 203 I N 0.234 120.850 120.570 0.077 0.000 2.852 203 I HA -0.130 4.032 4.170 -0.013 0.000 0.264 203 I C 2.102 178.250 176.117 0.052 0.000 1.179 203 I CA 0.739 62.084 61.300 0.075 0.000 1.480 203 I CB -0.257 37.818 38.000 0.125 0.000 1.111 203 I HN 0.089 nan 8.210 nan 0.000 0.441 204 K N 0.573 121.003 120.400 0.049 0.000 2.365 204 K HA -0.102 4.210 4.320 -0.013 0.000 0.199 204 K C 1.843 178.460 176.600 0.029 0.000 1.045 204 K CA 0.909 57.217 56.287 0.035 0.000 0.962 204 K CB 0.143 32.662 32.500 0.031 0.000 0.759 204 K HN 0.165 nan 8.250 nan 0.000 0.469 205 L N 0.657 121.896 121.223 0.027 0.000 2.316 205 L HA 0.033 4.365 4.340 -0.013 0.000 0.207 205 L C 2.140 179.023 176.870 0.022 0.000 1.070 205 L CA 1.302 56.155 54.840 0.021 0.000 0.820 205 L CB 0.034 42.101 42.059 0.014 0.000 0.992 205 L HN 0.054 nan 8.230 nan 0.000 0.466 206 E N -0.488 119.726 120.200 0.022 0.000 2.106 206 E HA -0.214 4.128 4.350 -0.013 0.000 0.192 206 E C 1.326 177.944 176.600 0.030 0.000 0.984 206 E CA 1.246 57.660 56.400 0.023 0.000 0.806 206 E CB 0.090 29.801 29.700 0.018 0.000 0.750 206 E HN 0.503 nan 8.360 nan 0.000 0.458 207 N N 0.019 118.738 118.700 0.030 0.000 2.396 207 N HA -0.083 4.649 4.740 -0.013 0.000 0.180 207 N C 1.529 177.058 175.510 0.031 0.000 1.028 207 N CA 0.722 53.790 53.050 0.029 0.000 0.893 207 N CB -0.105 38.398 38.487 0.027 0.000 0.967 207 N HN -0.002 nan 8.380 nan 0.000 0.440 208 S N 0.065 115.785 115.700 0.033 0.000 2.439 208 S HA 0.241 4.703 4.470 -0.013 0.000 0.224 208 S C 1.782 176.410 174.600 0.047 0.000 1.029 208 S CA -0.083 58.139 58.200 0.036 0.000 0.946 208 S CB 0.054 63.272 63.200 0.031 0.000 0.797 208 S HN 0.143 nan 8.310 nan 0.000 0.504 209 I N 1.311 121.907 120.570 0.045 0.000 2.315 209 I HA -0.146 4.016 4.170 -0.013 0.000 0.248 209 I C 2.598 178.771 176.117 0.093 0.000 1.117 209 I CA 0.974 62.306 61.300 0.054 0.000 1.404 209 I CB -0.233 37.787 38.000 0.034 0.000 1.071 209 I HN 0.241 nan 8.210 nan 0.000 0.419 210 R N 0.483 121.034 120.500 0.084 0.000 2.096 210 R HA -0.231 4.101 4.340 -0.013 0.000 0.235 210 R C 2.171 178.526 176.300 0.092 0.000 1.127 210 R CA 1.608 57.763 56.100 0.092 0.000 0.968 210 R CB -0.355 29.967 30.300 0.037 0.000 0.861 210 R HN 0.429 nan 8.270 nan 0.000 0.440 211 E N 0.771 121.014 120.200 0.072 0.000 2.110 211 E HA -0.203 4.139 4.350 -0.013 0.000 0.193 211 E C 1.780 178.445 176.600 0.107 0.000 0.988 211 E CA 0.889 57.331 56.400 0.069 0.000 0.804 211 E CB 0.063 29.794 29.700 0.051 0.000 0.745 211 E HN 0.136 nan 8.360 nan 0.000 0.458 212 L N 0.627 121.929 121.223 0.131 0.000 2.240 212 L HA -0.075 4.257 4.340 -0.013 0.000 0.211 212 L C 2.245 179.279 176.870 0.273 0.000 1.106 212 L CA 1.492 56.444 54.840 0.187 0.000 0.793 212 L CB -0.526 41.623 42.059 0.150 0.000 0.927 212 L HN 0.277 nan 8.230 nan 0.000 0.446 213 H N 0.095 119.221 119.070 0.093 0.000 2.290 213 H HA -0.171 4.377 4.556 -0.014 0.000 0.298 213 H C 1.542 176.943 175.328 0.122 0.000 1.087 213 H CA 2.258 58.355 56.048 0.082 0.000 1.291 213 H CB -0.169 29.614 29.762 0.035 0.000 1.369 213 H HN 0.348 nan 8.280 nan 0.000 0.492 214 D N -0.076 120.474 120.400 0.250 0.000 2.178 214 D HA -0.126 4.506 4.640 -0.013 0.000 0.201 214 D C 2.350 178.738 176.300 0.148 0.000 0.980 214 D CA 0.766 54.842 54.000 0.126 0.000 0.842 214 D CB -0.124 40.694 40.800 0.030 0.000 0.948 214 D HN 0.334 nan 8.370 nan 0.000 0.472 215 M N -0.863 118.837 119.600 0.165 0.000 2.279 215 M HA -0.080 4.392 4.480 -0.013 0.000 0.264 215 M C 1.452 177.779 176.300 0.045 0.000 1.062 215 M CA 0.961 56.315 55.300 0.090 0.000 1.099 215 M CB -0.602 32.049 32.600 0.085 0.000 1.394 215 M HN 0.060 nan 8.290 nan 0.000 0.426 216 F N -0.559 119.434 119.950 0.071 0.000 2.619 216 F HA 0.061 4.580 4.527 -0.014 0.000 0.293 216 F C 2.207 178.047 175.800 0.065 0.000 1.119 216 F CA 0.614 58.644 58.000 0.051 0.000 1.445 216 F CB -0.044 38.969 39.000 0.020 0.000 1.119 216 F HN 0.010 nan 8.300 nan 0.000 0.573 217 M N -0.779 118.979 119.600 0.264 0.000 2.435 217 M HA -0.016 4.456 4.480 -0.013 0.000 0.265 217 M C 0.810 177.163 176.300 0.088 0.000 1.104 217 M CA 1.002 56.408 55.300 0.177 0.000 1.140 217 M CB -0.755 31.961 32.600 0.193 0.000 1.372 217 M HN -0.071 nan 8.290 nan 0.000 0.456 218 D N -0.169 120.271 120.400 0.066 0.000 2.363 218 D HA -0.036 4.596 4.640 -0.013 0.000 0.226 218 D C 1.628 177.923 176.300 -0.008 0.000 1.020 218 D CA 0.574 54.587 54.000 0.021 0.000 0.892 218 D CB 0.151 40.958 40.800 0.012 0.000 0.900 218 D HN 0.205 nan 8.370 nan 0.000 0.531 219 M N -0.201 119.389 119.600 -0.017 0.000 2.800 219 M HA 0.292 4.764 4.480 -0.013 0.000 0.257 219 M C 1.645 177.934 176.300 -0.018 0.000 1.309 219 M CA 0.581 55.846 55.300 -0.059 0.000 1.202 219 M CB 0.044 32.540 32.600 -0.172 0.000 1.273 219 M HN -0.112 nan 8.290 nan 0.000 0.528 220 A N 0.127 122.961 122.820 0.023 0.000 2.216 220 A HA -0.057 4.255 4.320 -0.013 0.000 0.214 220 A C 2.095 179.694 177.584 0.025 0.000 1.160 220 A CA 1.369 53.428 52.037 0.036 0.000 0.725 220 A CB -0.816 18.224 19.000 0.068 0.000 0.784 220 A HN 0.649 nan 8.150 nan 0.000 0.472 221 M N -1.458 118.154 119.600 0.020 0.000 2.240 221 M HA 0.082 4.554 4.480 -0.013 0.000 0.257 221 M C 1.606 177.909 176.300 0.004 0.000 1.107 221 M CA 1.142 56.450 55.300 0.013 0.000 1.169 221 M CB -0.060 32.549 32.600 0.014 0.000 1.307 221 M HN 0.306 nan 8.290 nan 0.000 0.447 222 L N 0.090 121.311 121.223 -0.003 0.000 2.127 222 L HA -0.154 4.178 4.340 -0.013 0.000 0.211 222 L C 2.163 179.028 176.870 -0.008 0.000 1.089 222 L CA 1.128 55.963 54.840 -0.008 0.000 0.757 222 L CB -0.945 41.105 42.059 -0.015 0.000 0.899 222 L HN 0.201 nan 8.230 nan 0.000 0.434 223 V N -0.992 118.916 119.914 -0.009 0.000 2.283 223 V HA -0.236 3.876 4.120 -0.013 0.000 0.243 223 V C 2.454 178.547 176.094 -0.001 0.000 1.039 223 V CA 1.674 63.969 62.300 -0.007 0.000 1.016 223 V CB -0.389 31.429 31.823 -0.009 0.000 0.650 223 V HN 0.460 nan 8.190 nan 0.000 0.449 224 E N -0.192 120.010 120.200 0.003 0.000 2.150 224 E HA -0.203 4.139 4.350 -0.013 0.000 0.193 224 E C 2.384 178.986 176.600 0.003 0.000 0.985 224 E CA 1.226 57.629 56.400 0.005 0.000 0.814 224 E CB -0.119 29.587 29.700 0.010 0.000 0.752 224 E HN 0.500 nan 8.360 nan 0.000 0.466 225 S N 0.044 115.745 115.700 0.001 0.000 2.368 225 S HA -0.169 4.293 4.470 -0.013 0.000 0.224 225 S C 1.807 176.406 174.600 -0.001 0.000 1.029 225 S CA 1.198 59.398 58.200 -0.000 0.000 0.988 225 S CB -0.086 63.114 63.200 -0.001 0.000 0.838 225 S HN 0.324 nan 8.310 nan 0.000 0.462 226 Q N -0.122 119.677 119.800 -0.001 0.000 2.488 226 Q HA 0.063 4.395 4.340 -0.013 0.000 0.211 226 Q C 2.100 178.101 176.000 0.002 0.000 0.967 226 Q CA 0.675 56.478 55.803 -0.000 0.000 0.926 226 Q CB -0.335 28.402 28.738 -0.001 0.000 0.992 226 Q HN 0.685 nan 8.270 nan 0.000 0.506 227 G N 1.108 109.909 108.800 0.002 0.000 2.422 227 G HA2 -0.232 3.720 3.960 -0.013 0.000 0.218 227 G HA3 -0.232 3.720 3.960 -0.013 0.000 0.218 227 G C 1.105 176.006 174.900 0.001 0.000 1.140 227 G CA 0.315 45.417 45.100 0.003 0.000 0.775 227 G HN 0.321 nan 8.290 nan 0.000 0.545 228 E N -0.675 119.523 120.200 -0.003 0.000 2.216 228 E HA 0.064 4.406 4.350 -0.013 0.000 0.192 228 E C 2.193 178.790 176.600 -0.004 0.000 0.988 228 E CA 0.301 56.696 56.400 -0.008 0.000 0.834 228 E CB -0.066 29.627 29.700 -0.012 0.000 0.772 228 E HN 0.466 nan 8.360 nan 0.000 0.479 229 M N 0.351 119.952 119.600 0.001 0.000 2.558 229 M HA 0.033 4.505 4.480 -0.013 0.000 0.255 229 M C 1.613 177.921 176.300 0.014 0.000 1.113 229 M CA 0.752 56.056 55.300 0.007 0.000 1.097 229 M CB 0.372 32.975 32.600 0.005 0.000 1.426 229 M HN 0.058 nan 8.290 nan 0.000 0.488 230 I N -0.290 120.289 120.570 0.015 0.000 2.494 230 I HA -0.170 3.992 4.170 -0.013 0.000 0.250 230 I C 1.317 177.454 176.117 0.034 0.000 1.112 230 I CA 0.526 61.839 61.300 0.022 0.000 1.438 230 I CB -0.300 37.711 38.000 0.018 0.000 1.111 230 I HN 0.174 nan 8.210 nan 0.000 0.431 231 D N 1.153 121.570 120.400 0.028 0.000 2.182 231 D HA -0.168 4.464 4.640 -0.013 0.000 0.201 231 D C 2.160 178.502 176.300 0.071 0.000 0.986 231 D CA 1.085 55.109 54.000 0.039 0.000 0.847 231 D CB -0.267 40.538 40.800 0.008 0.000 0.942 231 D HN 0.303 nan 8.370 nan 0.000 0.467 232 R N 0.003 120.535 120.500 0.053 0.000 2.153 232 R HA 0.132 4.464 4.340 -0.013 0.000 0.218 232 R C 2.166 178.533 176.300 0.112 0.000 1.072 232 R CA 0.387 56.541 56.100 0.089 0.000 0.990 232 R CB 0.080 30.407 30.300 0.045 0.000 0.889 232 R HN 0.267 nan 8.270 nan 0.000 0.452 233 I N 0.149 120.764 120.570 0.075 0.000 3.419 233 I HA -0.092 4.070 4.170 -0.013 0.000 0.286 233 I C 2.259 178.417 176.117 0.069 0.000 1.268 233 I CA 0.701 62.038 61.300 0.062 0.000 1.414 233 I CB -0.049 37.975 38.000 0.041 0.000 1.074 233 I HN 0.243 nan 8.210 nan 0.000 0.457 234 E N 0.906 121.159 120.200 0.088 0.000 2.057 234 E HA -0.206 4.136 4.350 -0.013 0.000 0.190 234 E C 2.230 178.908 176.600 0.131 0.000 0.969 234 E CA 0.550 57.005 56.400 0.091 0.000 0.812 234 E CB -0.094 29.657 29.700 0.084 0.000 0.777 234 E HN 0.335 nan 8.360 nan 0.000 0.455 235 Y N 2.314 122.629 120.300 0.026 0.000 2.069 235 Y HA -0.306 4.236 4.550 -0.013 0.000 0.278 235 Y C 1.966 177.877 175.900 0.019 0.000 1.175 235 Y CA 2.383 60.497 58.100 0.023 0.000 1.134 235 Y CB -0.473 37.962 38.460 -0.041 0.000 0.965 235 Y HN 0.122 nan 8.280 nan 0.000 0.498 236 N N -0.375 118.331 118.700 0.010 0.000 2.223 236 N HA -0.155 4.577 4.740 -0.013 0.000 0.185 236 N C 1.871 177.380 175.510 -0.003 0.000 1.016 236 N CA 1.504 54.522 53.050 -0.054 0.000 0.863 236 N CB -0.450 38.059 38.487 0.037 0.000 0.983 236 N HN 0.343 nan 8.380 nan 0.000 0.429 237 V N 0.897 120.827 119.914 0.027 0.000 2.379 237 V HA -0.073 4.039 4.120 -0.013 0.000 0.243 237 V C 1.899 178.007 176.094 0.024 0.000 1.035 237 V CA 1.173 63.493 62.300 0.034 0.000 1.035 237 V CB -0.306 31.538 31.823 0.034 0.000 0.673 237 V HN 0.266 nan 8.190 nan 0.000 0.457 238 E N -0.949 119.266 120.200 0.025 0.000 2.265 238 E HA -0.195 4.147 4.350 -0.013 0.000 0.196 238 E C 2.077 178.628 176.600 -0.081 0.000 0.996 238 E CA 1.039 57.435 56.400 -0.006 0.000 0.832 238 E CB -0.080 29.634 29.700 0.024 0.000 0.756 238 E HN 0.710 nan 8.360 nan 0.000 0.491 239 H N -0.728 118.203 119.070 -0.231 0.000 2.384 239 H HA 0.095 4.643 4.556 -0.013 0.000 0.300 239 H C 2.125 177.337 175.328 -0.194 0.000 1.057 239 H CA 0.873 56.717 56.048 -0.339 0.000 1.370 239 H CB 0.224 29.733 29.762 -0.422 0.000 1.417 239 H HN 0.150 nan 8.280 nan 0.000 0.527 240 A N 0.814 123.709 122.820 0.125 0.000 2.015 240 A HA -0.075 4.237 4.320 -0.013 0.000 0.219 240 A C 2.587 180.232 177.584 0.102 0.000 1.163 240 A CA 0.915 53.068 52.037 0.193 0.000 0.646 240 A CB -0.600 18.476 19.000 0.126 0.000 0.806 240 A HN 0.162 nan 8.150 nan 0.000 0.448 241 V N -0.129 119.801 119.914 0.027 0.000 2.379 241 V HA -0.194 3.918 4.120 -0.013 0.000 0.245 241 V C 2.190 178.269 176.094 -0.026 0.000 1.044 241 V CA 2.355 64.656 62.300 0.002 0.000 1.036 241 V CB -0.540 31.273 31.823 -0.016 0.000 0.664 241 V HN 0.589 nan 8.190 nan 0.000 0.453 242 D N -1.441 118.898 120.400 -0.102 0.000 2.149 242 D HA -0.137 4.495 4.640 -0.013 0.000 0.201 242 D C 1.992 178.225 176.300 -0.111 0.000 0.972 242 D CA 0.925 54.827 54.000 -0.164 0.000 0.835 242 D CB -0.087 40.520 40.800 -0.321 0.000 0.966 242 D HN 0.455 nan 8.370 nan 0.000 0.476 243 Y N -0.049 120.222 120.300 -0.047 0.000 2.207 243 Y HA -0.139 4.403 4.550 -0.014 0.000 0.287 243 Y C 2.354 178.240 175.900 -0.023 0.000 1.156 243 Y CA 0.595 58.676 58.100 -0.030 0.000 1.182 243 Y CB -0.639 37.811 38.460 -0.016 0.000 0.979 243 Y HN -0.061 nan 8.280 nan 0.000 0.521 244 V N -0.502 119.492 119.914 0.133 0.000 2.667 244 V HA -0.212 3.900 4.120 -0.013 0.000 0.252 244 V C 2.190 178.307 176.094 0.039 0.000 1.065 244 V CA 1.725 64.067 62.300 0.070 0.000 1.083 244 V CB -0.395 31.458 31.823 0.049 0.000 0.692 244 V HN 0.352 nan 8.190 nan 0.000 0.468 245 E N 0.226 120.438 120.200 0.020 0.000 2.077 245 E HA -0.204 4.138 4.350 -0.013 0.000 0.193 245 E C 2.483 179.086 176.600 0.005 0.000 0.989 245 E CA 1.210 57.610 56.400 0.000 0.000 0.800 245 E CB 0.046 29.731 29.700 -0.025 0.000 0.746 245 E HN 0.524 nan 8.360 nan 0.000 0.452 246 R N -0.234 120.274 120.500 0.013 0.000 2.062 246 R HA 0.046 4.378 4.340 -0.013 0.000 0.226 246 R C 2.390 178.709 176.300 0.031 0.000 1.125 246 R CA 0.854 56.966 56.100 0.020 0.000 0.966 246 R CB -0.248 30.068 30.300 0.026 0.000 0.861 246 R HN 0.095 nan 8.270 nan 0.000 0.433 247 A N 0.684 123.534 122.820 0.049 0.000 2.139 247 A HA -0.128 4.184 4.320 -0.013 0.000 0.221 247 A C 2.126 179.723 177.584 0.022 0.000 1.159 247 A CA 1.395 53.454 52.037 0.038 0.000 0.662 247 A CB -0.333 18.694 19.000 0.045 0.000 0.796 247 A HN 0.235 nan 8.150 nan 0.000 0.463 248 V N -0.137 119.790 119.914 0.021 0.000 2.949 248 V HA -0.072 4.040 4.120 -0.013 0.000 0.245 248 V C 2.625 178.728 176.094 0.016 0.000 1.086 248 V CA 2.024 64.333 62.300 0.015 0.000 1.097 248 V CB -0.074 31.757 31.823 0.014 0.000 0.762 248 V HN 0.753 nan 8.190 nan 0.000 0.470 249 S N -0.500 115.209 115.700 0.016 0.000 2.399 249 S HA -0.217 4.245 4.470 -0.013 0.000 0.231 249 S C 1.526 176.139 174.600 0.022 0.000 1.022 249 S CA 1.812 60.022 58.200 0.018 0.000 0.983 249 S CB -0.578 62.631 63.200 0.015 0.000 0.803 249 S HN 0.638 nan 8.310 nan 0.000 0.480 250 D N 1.825 122.235 120.400 0.016 0.000 2.183 250 D HA -0.011 4.621 4.640 -0.013 0.000 0.203 250 D C 2.300 178.603 176.300 0.005 0.000 0.969 250 D CA 1.663 55.667 54.000 0.007 0.000 0.842 250 D CB -0.545 40.254 40.800 -0.002 0.000 0.957 250 D HN 0.729 nan 8.370 nan 0.000 0.484 251 T N -1.860 112.699 114.554 0.009 0.000 3.007 251 T HA -0.116 4.226 4.350 -0.013 0.000 0.270 251 T C 1.688 176.401 174.700 0.022 0.000 1.107 251 T CA 0.946 63.052 62.100 0.009 0.000 1.118 251 T CB 0.058 68.931 68.868 0.009 0.000 0.889 251 T HN 0.052 nan 8.240 nan 0.000 0.506 252 K N 0.902 121.322 120.400 0.032 0.000 2.063 252 K HA 0.087 4.399 4.320 -0.013 0.000 0.204 252 K C 2.305 178.956 176.600 0.084 0.000 1.039 252 K CA 0.588 56.904 56.287 0.047 0.000 0.957 252 K CB -0.014 32.509 32.500 0.039 0.000 0.764 252 K HN 0.221 nan 8.250 nan 0.000 0.447 253 K N 0.454 120.916 120.400 0.102 0.000 2.218 253 K HA -0.098 4.214 4.320 -0.013 0.000 0.205 253 K C 1.198 177.904 176.600 0.176 0.000 1.046 253 K CA 1.294 57.708 56.287 0.211 0.000 0.933 253 K CB -0.067 32.530 32.500 0.161 0.000 0.728 253 K HN 0.164 nan 8.250 nan 0.000 0.454 254 A N 0.800 123.648 122.820 0.047 0.000 2.840 254 A HA 0.193 4.505 4.320 -0.013 0.000 0.269 254 A C 0.915 178.526 177.584 0.045 0.000 1.439 254 A CA 0.096 52.130 52.037 -0.004 0.000 1.083 254 A CB -0.462 18.515 19.000 -0.038 0.000 1.019 254 A HN 0.178 nan 8.150 nan 0.000 0.607 255 V N -4.806 115.170 119.914 0.104 0.000 3.643 255 V HA 0.221 4.332 4.120 -0.013 0.000 0.271 255 V C 1.307 177.471 176.094 0.116 0.000 1.698 255 V CA 0.756 63.108 62.300 0.086 0.000 1.113 255 V CB -0.834 31.020 31.823 0.052 0.000 0.930 255 V HN 0.311 nan 8.190 nan 0.000 0.395 256 K N 0.858 121.375 120.400 0.195 0.000 1.991 256 K HA 0.025 4.336 4.320 -0.013 0.000 0.207 256 K C 1.852 178.523 176.600 0.118 0.000 1.045 256 K CA 1.997 58.359 56.287 0.124 0.000 0.937 256 K CB -0.378 32.160 32.500 0.063 0.000 0.720 256 K HN 0.616 nan 8.250 nan 0.000 0.438 257 Y N 0.947 121.248 120.300 0.000 0.000 2.680 257 Y HA -0.105 4.437 4.550 -0.013 0.000 0.303 257 Y C 2.416 178.316 175.900 0.000 0.000 1.166 257 Y CA 0.267 58.367 58.100 0.000 0.000 1.344 257 Y CB -0.045 38.415 38.460 0.000 0.000 1.002 257 Y HN 0.352 nan 8.280 nan 0.000 0.537 258 Q N 0.649 120.541 119.800 0.153 0.000 2.061 258 Q HA -0.151 4.181 4.340 -0.013 0.000 0.195 258 Q C 2.407 178.438 176.000 0.053 0.000 0.967 258 Q CA 1.678 57.531 55.803 0.084 0.000 0.829 258 Q CB -0.001 28.775 28.738 0.063 0.000 0.900 258 Q HN 0.488 nan 8.270 nan 0.000 0.450 259 S N 0.503 116.227 115.700 0.040 0.000 2.399 259 S HA -0.134 4.328 4.470 -0.013 0.000 0.231 259 S C 1.713 176.319 174.600 0.011 0.000 1.022 259 S CA 1.152 59.363 58.200 0.019 0.000 0.983 259 S CB -0.202 63.004 63.200 0.009 0.000 0.803 259 S HN 0.274 nan 8.310 nan 0.000 0.480 260 K N 1.165 121.571 120.400 0.010 0.000 2.228 260 K HA 0.219 4.531 4.320 -0.013 0.000 0.202 260 K C 2.420 179.031 176.600 0.018 0.000 1.051 260 K CA 0.846 57.128 56.287 -0.008 0.000 0.960 260 K CB -0.282 32.182 32.500 -0.059 0.000 0.743 260 K HN 0.471 nan 8.250 nan 0.000 0.458 261 A N 1.437 124.285 122.820 0.046 0.000 1.850 261 A HA -0.105 4.207 4.320 -0.013 0.000 0.212 261 A C 2.045 179.646 177.584 0.027 0.000 1.208 261 A CA 0.908 52.971 52.037 0.045 0.000 0.609 261 A CB -0.465 18.571 19.000 0.060 0.000 0.860 261 A HN 0.161 nan 8.150 nan 0.000 0.448 262 R N -0.212 120.304 120.500 0.026 0.000 2.134 262 R HA -0.248 4.084 4.340 -0.013 0.000 0.248 262 R C 2.390 178.697 176.300 0.012 0.000 1.143 262 R CA 2.171 58.282 56.100 0.017 0.000 0.957 262 R CB -0.295 30.015 30.300 0.017 0.000 0.867 262 R HN 0.552 nan 8.270 nan 0.000 0.441 263 R N 0.291 120.796 120.500 0.009 0.000 2.096 263 R HA -0.124 4.208 4.340 -0.013 0.000 0.229 263 R C 2.293 178.596 176.300 0.005 0.000 1.134 263 R CA 2.209 58.311 56.100 0.004 0.000 0.917 263 R CB -0.269 30.030 30.300 -0.002 0.000 0.832 263 R HN 0.200 nan 8.270 nan 0.000 0.430 264 K N 0.532 120.936 120.400 0.006 0.000 2.442 264 K HA -0.193 4.119 4.320 -0.013 0.000 0.199 264 K C 1.908 178.514 176.600 0.009 0.000 1.044 264 K CA 1.078 57.369 56.287 0.007 0.000 0.941 264 K CB 0.011 32.517 32.500 0.011 0.000 0.759 264 K HN 0.133 nan 8.250 nan 0.000 0.472 265 K N 0.881 121.287 120.400 0.011 0.000 2.202 265 K HA 0.071 4.383 4.320 -0.013 0.000 0.201 265 K C 1.659 178.263 176.600 0.007 0.000 1.051 265 K CA 0.395 56.688 56.287 0.010 0.000 0.977 265 K CB 0.322 32.829 32.500 0.012 0.000 0.792 265 K HN 0.005 nan 8.250 nan 0.000 0.469 266 I N 1.162 121.736 120.570 0.006 0.000 3.059 266 I HA -0.107 4.055 4.170 -0.013 0.000 0.270 266 I C 1.879 177.998 176.117 0.003 0.000 1.238 266 I CA 0.160 61.463 61.300 0.005 0.000 1.478 266 I CB 0.012 38.015 38.000 0.004 0.000 1.097 266 I HN 0.155 nan 8.210 nan 0.000 0.455 267 M N 0.347 119.948 119.600 0.003 0.000 2.229 267 M HA -0.087 4.385 4.480 -0.013 0.000 0.264 267 M C 2.353 178.655 176.300 0.003 0.000 1.063 267 M CA 1.742 57.043 55.300 0.002 0.000 1.114 267 M CB -0.633 31.967 32.600 0.001 0.000 1.387 267 M HN 0.247 nan 8.290 nan 0.000 0.420 268 I N 0.307 120.879 120.570 0.004 0.000 2.162 268 I HA -0.270 3.892 4.170 -0.013 0.000 0.238 268 I C 2.206 178.325 176.117 0.003 0.000 1.076 268 I CA 1.160 62.462 61.300 0.004 0.000 1.353 268 I CB -0.309 37.694 38.000 0.005 0.000 1.063 268 I HN 0.133 nan 8.210 nan 0.000 0.408 269 I N 0.613 121.185 120.570 0.004 0.000 2.530 269 I HA -0.296 3.866 4.170 -0.013 0.000 0.257 269 I C 2.361 178.480 176.117 0.002 0.000 1.179 269 I CA 1.280 62.582 61.300 0.003 0.000 1.440 269 I CB -0.291 37.711 38.000 0.003 0.000 1.087 269 I HN 0.245 nan 8.210 nan 0.000 0.440 270 I N 0.086 120.657 120.570 0.002 0.000 2.162 270 I HA -0.276 3.886 4.170 -0.013 0.000 0.238 270 I C 1.941 178.059 176.117 0.001 0.000 1.076 270 I CA 1.305 62.606 61.300 0.002 0.000 1.353 270 I CB -0.231 37.770 38.000 0.001 0.000 1.063 270 I HN 0.281 nan 8.210 nan 0.000 0.408 271 C N 0.275 119.576 119.300 0.002 0.000 2.507 271 C HA 0.012 4.464 4.460 -0.013 0.000 0.301 271 C C 2.459 177.450 174.990 0.002 0.000 1.351 271 C CA -0.245 58.774 59.018 0.001 0.000 1.650 271 C CB -2.032 25.709 27.740 0.001 0.000 1.676 271 C HN 0.618 nan 8.230 nan 0.000 0.594 272 C N -0.709 118.592 119.300 0.002 0.000 2.598 272 C HA 0.024 4.476 4.460 -0.013 0.000 0.291 272 C C 2.634 177.625 174.990 0.002 0.000 1.437 272 C CA 0.635 59.654 59.018 0.002 0.000 1.864 272 C CB -0.931 26.810 27.740 0.002 0.000 2.068 272 C HN 0.452 nan 8.230 nan 0.000 0.618 273 V N 1.778 121.693 119.914 0.002 0.000 2.453 273 V HA -0.260 3.852 4.120 -0.013 0.000 0.252 273 V C 2.063 178.157 176.094 0.001 0.000 1.068 273 V CA 1.927 64.228 62.300 0.001 0.000 1.070 273 V CB -0.836 30.988 31.823 0.001 0.000 0.664 273 V HN 0.541 nan 8.190 nan 0.000 0.461 274 I N -0.639 119.931 120.570 0.001 0.000 2.226 274 I HA -0.227 3.935 4.170 -0.013 0.000 0.245 274 I C 2.270 178.388 176.117 0.001 0.000 1.100 274 I CA 1.641 62.941 61.300 0.001 0.000 1.374 274 I CB -0.140 37.860 38.000 0.001 0.000 1.057 274 I HN 0.292 nan 8.210 nan 0.000 0.413 275 L N -0.065 121.159 121.223 0.001 0.000 2.240 275 L HA -0.043 4.289 4.340 -0.013 0.000 0.211 275 L C 2.463 179.334 176.870 0.001 0.000 1.106 275 L CA 1.034 55.875 54.840 0.001 0.000 0.793 275 L CB -0.695 41.365 42.059 0.001 0.000 0.927 275 L HN 0.278 nan 8.230 nan 0.000 0.446 276 G N 0.105 108.906 108.800 0.001 0.000 2.464 276 G HA2 -0.079 3.873 3.960 -0.013 0.000 0.217 276 G HA3 -0.079 3.873 3.960 -0.013 0.000 0.217 276 G C 1.408 176.309 174.900 0.001 0.000 1.138 276 G CA 0.192 45.292 45.100 0.001 0.000 0.793 276 G HN 0.372 nan 8.290 nan 0.000 0.539 277 I N -0.134 120.436 120.570 0.001 0.000 3.860 277 I HA 0.278 4.440 4.170 -0.013 0.000 0.319 277 I C 1.872 177.989 176.117 0.001 0.000 1.279 277 I CA 0.121 61.422 61.300 0.001 0.000 1.220 277 I CB 0.317 38.317 38.000 0.001 0.000 1.027 277 I HN 0.043 nan 8.210 nan 0.000 0.428 278 I N 0.825 121.396 120.570 0.001 0.000 3.226 278 I HA -0.011 4.151 4.170 -0.013 0.000 0.277 278 I C 1.904 178.022 176.117 0.001 0.000 1.243 278 I CA 1.126 62.427 61.300 0.001 0.000 1.459 278 I CB 0.380 38.380 38.000 0.001 0.000 1.093 278 I HN 0.205 nan 8.210 nan 0.000 0.453 279 I N -0.062 120.508 120.570 0.001 0.000 4.181 279 I HA 0.126 4.287 4.170 -0.013 0.000 0.331 279 I C 1.970 178.087 176.117 0.001 0.000 1.312 279 I CA 0.192 61.492 61.300 0.001 0.000 1.146 279 I CB 0.208 38.208 38.000 0.001 0.000 1.074 279 I HN -0.001 nan 8.210 nan 0.000 0.402 280 A N 0.708 123.529 122.820 0.001 0.000 2.278 280 A HA 0.067 4.379 4.320 -0.013 0.000 0.212 280 A C 1.837 179.421 177.584 0.000 0.000 1.213 280 A CA 0.824 52.861 52.037 0.001 0.000 0.840 280 A CB -0.370 18.630 19.000 0.001 0.000 0.866 280 A HN 0.413 nan 8.150 nan 0.000 0.489 281 S N -1.933 113.768 115.700 0.000 0.000 2.540 281 S HA -0.017 4.445 4.470 -0.013 0.000 0.222 281 S C 1.155 175.755 174.600 0.000 0.000 1.008 281 S CA 0.699 58.899 58.200 0.000 0.000 0.939 281 S CB -0.534 62.666 63.200 0.000 0.000 0.865 281 S HN 0.468 nan 8.310 nan 0.000 0.499 282 T N 0.204 114.758 114.554 0.000 0.000 3.163 282 T HA 0.477 4.819 4.350 -0.013 0.000 0.252 282 T C 1.044 175.744 174.700 0.000 0.000 1.056 282 T CA -0.173 61.927 62.100 0.000 0.000 0.947 282 T CB -0.500 68.368 68.868 0.000 0.000 1.016 282 T HN 0.478 nan 8.240 nan 0.000 0.554 283 I N -0.446 120.124 120.570 0.000 0.000 4.456 283 I HA 0.344 4.506 4.170 -0.013 0.000 0.329 283 I C 2.182 178.299 176.117 0.000 0.000 1.313 283 I CA -0.126 61.174 61.300 0.000 0.000 1.205 283 I CB 0.429 38.429 38.000 0.000 0.000 1.179 283 I HN 0.306 nan 8.210 nan 0.000 0.419 284 G N 0.757 109.557 108.800 0.000 0.000 3.088 284 G HA2 0.273 4.225 3.960 -0.013 0.000 0.217 284 G HA3 0.273 4.225 3.960 -0.013 0.000 0.217 284 G C 0.944 175.844 174.900 0.000 0.000 1.159 284 G CA 0.501 45.602 45.100 0.000 0.000 0.760 284 G HN 0.416 nan 8.290 nan 0.000 0.550 285 G N 0.361 109.161 108.800 0.000 0.000 4.867 285 G HA2 0.484 4.436 3.960 -0.013 0.000 0.258 285 G HA3 0.484 4.436 3.960 -0.013 0.000 0.258 285 G C 0.312 175.212 174.900 0.000 0.000 0.999 285 G CA -0.412 44.688 45.100 0.000 0.000 0.797 285 G HN 0.275 nan 8.290 nan 0.000 0.505 286 I N 0.000 120.570 120.570 0.000 0.000 2.984 286 I HA 0.000 4.162 4.170 -0.013 0.000 0.288 286 I CA 0.000 61.300 61.300 0.000 0.000 1.566 286 I CB 0.000 38.000 38.000 0.000 0.000 1.214 286 I HN 0.000 nan 8.210 nan 0.000 0.494