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_F 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 0.863 120.666 119.800 0.004 0.000 2.302 190 Q HA 0.257 4.597 4.340 -0.000 0.000 0.202 190 Q C 1.645 177.649 176.000 0.006 0.000 0.936 190 Q CA 1.357 57.162 55.803 0.004 0.000 0.886 190 Q CB 0.907 29.648 28.738 0.004 0.000 0.986 190 Q HN 0.478 nan 8.270 nan 0.000 0.487 191 A N 0.092 122.916 122.820 0.007 0.000 2.275 191 A HA 0.176 4.496 4.320 -0.000 0.000 0.212 191 A C 1.563 179.153 177.584 0.011 0.000 1.201 191 A CA 0.093 52.136 52.037 0.008 0.000 0.843 191 A CB -0.084 18.920 19.000 0.008 0.000 0.873 191 A HN 0.222 nan 8.150 nan 0.000 0.492 192 L N -1.686 119.543 121.223 0.010 0.000 2.638 192 L HA 0.200 4.540 4.340 -0.000 0.000 0.232 192 L C 2.087 178.963 176.870 0.010 0.000 1.099 192 L CA 0.721 55.568 54.840 0.011 0.000 0.883 192 L CB 0.294 42.357 42.059 0.007 0.000 1.136 192 L HN 0.313 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 -0.019 4.451 4.470 -0.000 0.000 0.214 193 S C 1.609 176.216 174.600 0.011 0.000 0.980 193 S CA 0.279 58.483 58.200 0.007 0.000 0.907 193 S CB 0.219 63.422 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 0.015 0.000 2.364 194 E HA 0.139 4.489 4.350 -0.000 0.000 0.196 194 E C 1.545 178.162 176.600 0.028 0.000 0.990 194 E CA 0.213 56.623 56.400 0.018 0.000 0.886 194 E CB -0.251 29.457 29.700 0.014 0.000 0.866 194 E HN 0.545 nan 8.360 nan 0.000 0.493 195 I N 1.630 122.219 120.570 0.032 0.000 2.876 195 I HA -0.072 4.098 4.170 -0.000 0.000 0.264 195 I C 2.515 178.677 176.117 0.075 0.000 1.204 195 I CA 0.765 62.096 61.300 0.052 0.000 1.485 195 I CB -0.057 37.973 38.000 0.049 0.000 1.103 195 I HN 0.181 nan 8.210 nan 0.000 0.446 196 E N 0.900 121.125 120.200 0.042 0.000 2.299 196 E HA -0.116 4.234 4.350 -0.000 0.000 0.193 196 E C 1.621 178.236 176.600 0.025 0.000 0.998 196 E CA 1.040 57.452 56.400 0.019 0.000 0.851 196 E CB 0.274 29.971 29.700 -0.004 0.000 0.795 196 E HN 0.300 nan 8.360 nan 0.000 0.492 197 T N -0.060 114.514 114.554 0.033 0.000 3.037 197 T HA 0.157 4.507 4.350 -0.000 0.000 0.252 197 T C 1.687 176.415 174.700 0.048 0.000 1.073 197 T CA -0.110 62.009 62.100 0.031 0.000 1.091 197 T CB 0.165 69.045 68.868 0.020 0.000 0.935 197 T HN 0.063 nan 8.240 nan 0.000 0.488 198 R N 0.218 120.753 120.500 0.059 0.000 2.062 198 R HA 0.041 4.381 4.340 -0.000 0.000 0.226 198 R C 2.257 178.614 176.300 0.094 0.000 1.125 198 R CA 1.091 57.225 56.100 0.057 0.000 0.966 198 R CB -0.320 30.003 30.300 0.038 0.000 0.861 198 R HN 0.532 nan 8.270 nan 0.000 0.433 199 H N -0.260 118.811 119.070 0.002 0.000 2.353 199 H HA -0.082 4.475 4.556 0.000 0.000 0.300 199 H C 2.176 177.506 175.328 0.003 0.000 1.090 199 H CA 1.537 57.586 56.048 0.002 0.000 1.327 199 H CB 0.111 29.874 29.762 0.002 0.000 1.383 199 H HN 0.064 nan 8.280 nan 0.000 0.508 200 S N -0.458 115.346 115.700 0.173 0.000 2.440 200 S HA -0.159 4.311 4.470 -0.000 0.000 0.238 200 S C 1.598 176.246 174.600 0.078 0.000 1.010 200 S CA 1.778 60.024 58.200 0.076 0.000 0.972 200 S CB -0.118 63.098 63.200 0.026 0.000 0.774 200 S HN 0.617 nan 8.310 nan 0.000 0.501 201 E N -0.644 119.604 120.200 0.081 0.000 2.434 201 E HA 0.249 4.599 4.350 -0.000 0.000 0.207 201 E C 1.685 178.314 176.600 0.048 0.000 0.929 201 E CA 0.043 56.475 56.400 0.053 0.000 1.001 201 E CB 0.114 29.835 29.700 0.035 0.000 1.016 201 E HN 0.498 nan 8.360 nan 0.000 0.502 202 I N 1.357 121.958 120.570 0.052 0.000 2.454 202 I HA -0.218 3.952 4.170 -0.000 0.000 0.254 202 I C 2.083 178.217 176.117 0.027 0.000 1.156 202 I CA 1.177 62.486 61.300 0.015 0.000 1.433 202 I CB -0.098 37.875 38.000 -0.045 0.000 1.082 202 I HN 0.136 nan 8.210 nan 0.000 0.432 203 I N 0.241 120.857 120.570 0.078 0.000 2.852 203 I HA -0.132 4.038 4.170 -0.000 0.000 0.264 203 I C 2.107 178.255 176.117 0.052 0.000 1.179 203 I CA 0.749 62.094 61.300 0.075 0.000 1.480 203 I CB -0.260 37.815 38.000 0.125 0.000 1.111 203 I HN 0.093 nan 8.210 nan 0.000 0.441 204 K N 0.563 120.993 120.400 0.049 0.000 2.365 204 K HA -0.100 4.220 4.320 -0.000 0.000 0.199 204 K C 1.849 178.466 176.600 0.029 0.000 1.045 204 K CA 0.900 57.208 56.287 0.035 0.000 0.962 204 K CB 0.146 32.665 32.500 0.031 0.000 0.759 204 K HN 0.163 nan 8.250 nan 0.000 0.469 205 L N 0.692 121.932 121.223 0.027 0.000 2.316 205 L HA 0.029 4.369 4.340 -0.000 0.000 0.207 205 L C 2.145 179.028 176.870 0.022 0.000 1.070 205 L CA 1.326 56.178 54.840 0.021 0.000 0.820 205 L CB 0.019 42.087 42.059 0.014 0.000 0.992 205 L HN 0.055 nan 8.230 nan 0.000 0.466 206 E N -0.500 119.713 120.200 0.022 0.000 2.106 206 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 206 E C 1.351 177.969 176.600 0.030 0.000 0.984 206 E CA 1.250 57.663 56.400 0.023 0.000 0.806 206 E CB 0.086 29.797 29.700 0.019 0.000 0.750 206 E HN 0.501 nan 8.360 nan 0.000 0.458 207 N N 0.027 118.746 118.700 0.030 0.000 2.396 207 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 207 N C 1.542 177.071 175.510 0.032 0.000 1.028 207 N CA 0.752 53.820 53.050 0.029 0.000 0.893 207 N CB -0.127 38.377 38.487 0.027 0.000 0.967 207 N HN 0.000 nan 8.380 nan 0.000 0.440 208 S N 0.057 115.776 115.700 0.033 0.000 2.421 208 S HA 0.239 4.709 4.470 -0.000 0.000 0.224 208 S C 1.786 176.414 174.600 0.047 0.000 1.035 208 S CA -0.074 58.147 58.200 0.036 0.000 0.953 208 S CB 0.049 63.267 63.200 0.031 0.000 0.810 208 S HN 0.145 nan 8.310 nan 0.000 0.497 209 I N 1.303 121.900 120.570 0.045 0.000 2.315 209 I HA -0.146 4.024 4.170 -0.000 0.000 0.248 209 I C 2.604 178.776 176.117 0.093 0.000 1.117 209 I CA 0.973 62.305 61.300 0.054 0.000 1.404 209 I CB -0.234 37.786 38.000 0.034 0.000 1.071 209 I HN 0.244 nan 8.210 nan 0.000 0.419 210 R N 0.480 121.030 120.500 0.083 0.000 2.096 210 R HA -0.233 4.107 4.340 -0.000 0.000 0.235 210 R C 2.170 178.525 176.300 0.091 0.000 1.127 210 R CA 1.616 57.770 56.100 0.091 0.000 0.968 210 R CB -0.357 29.965 30.300 0.037 0.000 0.861 210 R HN 0.428 nan 8.270 nan 0.000 0.440 211 E N 0.758 121.002 120.200 0.072 0.000 2.110 211 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 211 E C 1.776 178.440 176.600 0.107 0.000 0.988 211 E CA 0.894 57.336 56.400 0.069 0.000 0.804 211 E CB 0.064 29.795 29.700 0.051 0.000 0.745 211 E HN 0.134 nan 8.360 nan 0.000 0.458 212 L N 0.617 121.919 121.223 0.132 0.000 2.270 212 L HA -0.073 4.267 4.340 -0.000 0.000 0.210 212 L C 2.238 179.272 176.870 0.274 0.000 1.104 212 L CA 1.490 56.442 54.840 0.188 0.000 0.804 212 L CB -0.528 41.621 42.059 0.151 0.000 0.937 212 L HN 0.276 nan 8.230 nan 0.000 0.450 213 H N 0.099 119.224 119.070 0.093 0.000 2.290 213 H HA -0.170 4.386 4.556 0.000 0.000 0.298 213 H C 1.538 176.939 175.328 0.122 0.000 1.087 213 H CA 2.257 58.354 56.048 0.082 0.000 1.291 213 H CB -0.169 29.613 29.762 0.035 0.000 1.369 213 H HN 0.346 nan 8.280 nan 0.000 0.492 214 D N -0.079 120.471 120.400 0.251 0.000 2.178 214 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 214 D C 2.343 178.732 176.300 0.149 0.000 0.980 214 D CA 0.767 54.844 54.000 0.127 0.000 0.842 214 D CB -0.122 40.696 40.800 0.030 0.000 0.948 214 D HN 0.334 nan 8.370 nan 0.000 0.472 215 M N -0.879 118.821 119.600 0.166 0.000 2.279 215 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 215 M C 1.439 177.766 176.300 0.046 0.000 1.062 215 M CA 0.946 56.300 55.300 0.090 0.000 1.099 215 M CB -0.589 32.062 32.600 0.084 0.000 1.394 215 M HN 0.060 nan 8.290 nan 0.000 0.426 216 F N -0.571 119.422 119.950 0.071 0.000 2.619 216 F HA 0.062 4.589 4.527 -0.000 0.000 0.293 216 F C 2.208 178.047 175.800 0.065 0.000 1.119 216 F CA 0.609 58.639 58.000 0.051 0.000 1.445 216 F CB -0.040 38.972 39.000 0.020 0.000 1.119 216 F HN 0.009 nan 8.300 nan 0.000 0.573 217 M N -0.761 118.998 119.600 0.264 0.000 2.435 217 M HA -0.020 4.460 4.480 -0.000 0.000 0.265 217 M C 0.829 177.183 176.300 0.089 0.000 1.104 217 M CA 1.009 56.415 55.300 0.177 0.000 1.140 217 M CB -0.764 31.952 32.600 0.193 0.000 1.372 217 M HN -0.070 nan 8.290 nan 0.000 0.456 218 D N -0.154 120.286 120.400 0.067 0.000 2.363 218 D HA -0.044 4.596 4.640 -0.000 0.000 0.226 218 D C 1.633 177.928 176.300 -0.007 0.000 1.020 218 D CA 0.596 54.609 54.000 0.021 0.000 0.892 218 D CB 0.140 40.947 40.800 0.012 0.000 0.900 218 D HN 0.206 nan 8.370 nan 0.000 0.531 219 M N -0.217 119.374 119.600 -0.015 0.000 2.800 219 M HA 0.293 4.773 4.480 -0.000 0.000 0.257 219 M C 1.650 177.939 176.300 -0.017 0.000 1.309 219 M CA 0.577 55.842 55.300 -0.058 0.000 1.202 219 M CB 0.025 32.523 32.600 -0.169 0.000 1.273 219 M HN -0.112 nan 8.290 nan 0.000 0.528 220 A N 0.132 122.966 122.820 0.024 0.000 2.216 220 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 220 A C 2.100 179.699 177.584 0.026 0.000 1.160 220 A CA 1.395 53.454 52.037 0.037 0.000 0.725 220 A CB -0.818 18.223 19.000 0.068 0.000 0.784 220 A HN 0.649 nan 8.150 nan 0.000 0.472 221 M N -1.465 118.147 119.600 0.020 0.000 2.240 221 M HA 0.081 4.561 4.480 -0.000 0.000 0.257 221 M C 1.614 177.916 176.300 0.004 0.000 1.107 221 M CA 1.147 56.455 55.300 0.014 0.000 1.169 221 M CB -0.060 32.549 32.600 0.015 0.000 1.307 221 M HN 0.307 nan 8.290 nan 0.000 0.447 222 L N 0.085 121.306 121.223 -0.003 0.000 2.131 222 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 222 L C 2.162 179.027 176.870 -0.008 0.000 1.092 222 L CA 1.124 55.959 54.840 -0.008 0.000 0.759 222 L CB -0.935 41.115 42.059 -0.015 0.000 0.903 222 L HN 0.200 nan 8.230 nan 0.000 0.435 223 V N -0.986 118.922 119.914 -0.009 0.000 2.283 223 V HA -0.238 3.882 4.120 -0.000 0.000 0.243 223 V C 2.455 178.548 176.094 -0.001 0.000 1.039 223 V CA 1.683 63.979 62.300 -0.007 0.000 1.016 223 V CB -0.393 31.424 31.823 -0.009 0.000 0.650 223 V HN 0.459 nan 8.190 nan 0.000 0.449 224 E N -0.182 120.020 120.200 0.003 0.000 2.150 224 E HA -0.206 4.144 4.350 -0.000 0.000 0.193 224 E C 2.387 178.989 176.600 0.003 0.000 0.985 224 E CA 1.243 57.646 56.400 0.005 0.000 0.814 224 E CB -0.126 29.580 29.700 0.010 0.000 0.752 224 E HN 0.500 nan 8.360 nan 0.000 0.466 225 S N 0.037 115.738 115.700 0.002 0.000 2.368 225 S HA -0.171 4.299 4.470 -0.000 0.000 0.225 225 S C 1.804 176.403 174.600 -0.001 0.000 1.030 225 S CA 1.212 59.412 58.200 -0.000 0.000 0.999 225 S CB -0.087 63.112 63.200 -0.001 0.000 0.844 225 S HN 0.324 nan 8.310 nan 0.000 0.459 226 Q N -0.131 119.668 119.800 -0.001 0.000 2.472 226 Q HA 0.071 4.411 4.340 -0.000 0.000 0.208 226 Q C 2.094 178.095 176.000 0.002 0.000 0.958 226 Q CA 0.646 56.449 55.803 -0.000 0.000 0.932 226 Q CB -0.321 28.416 28.738 -0.001 0.000 1.007 226 Q HN 0.685 nan 8.270 nan 0.000 0.508 227 G N 1.119 109.920 108.800 0.002 0.000 2.422 227 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.218 227 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.218 227 G C 1.108 176.008 174.900 0.001 0.000 1.140 227 G CA 0.320 45.422 45.100 0.003 0.000 0.775 227 G HN 0.321 nan 8.290 nan 0.000 0.545 228 E N -0.669 119.530 120.200 -0.003 0.000 2.216 228 E HA 0.060 4.410 4.350 -0.000 0.000 0.192 228 E C 2.198 178.796 176.600 -0.004 0.000 0.988 228 E CA 0.311 56.706 56.400 -0.008 0.000 0.834 228 E CB -0.070 29.622 29.700 -0.012 0.000 0.772 228 E HN 0.464 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 0.028 4.508 4.480 -0.000 0.000 0.255 229 M C 1.625 177.933 176.300 0.014 0.000 1.113 229 M CA 0.767 56.071 55.300 0.007 0.000 1.097 229 M CB 0.367 32.970 32.600 0.005 0.000 1.426 229 M HN 0.060 nan 8.290 nan 0.000 0.488 230 I N -0.318 120.261 120.570 0.015 0.000 2.494 230 I HA -0.171 3.999 4.170 -0.000 0.000 0.250 230 I C 1.323 177.461 176.117 0.034 0.000 1.112 230 I CA 0.526 61.840 61.300 0.022 0.000 1.438 230 I CB -0.295 37.716 38.000 0.018 0.000 1.111 230 I HN 0.172 nan 8.210 nan 0.000 0.431 231 D N 1.151 121.567 120.400 0.028 0.000 2.182 231 D HA -0.168 4.472 4.640 -0.000 0.000 0.201 231 D C 2.163 178.505 176.300 0.070 0.000 0.986 231 D CA 1.089 55.112 54.000 0.038 0.000 0.847 231 D CB -0.264 40.540 40.800 0.007 0.000 0.942 231 D HN 0.301 nan 8.370 nan 0.000 0.467 232 R N 0.010 120.542 120.500 0.053 0.000 2.153 232 R HA 0.126 4.466 4.340 -0.000 0.000 0.218 232 R C 2.184 178.552 176.300 0.112 0.000 1.072 232 R CA 0.393 56.547 56.100 0.089 0.000 0.990 232 R CB 0.066 30.394 30.300 0.045 0.000 0.889 232 R HN 0.269 nan 8.270 nan 0.000 0.452 233 I N 0.163 120.778 120.570 0.075 0.000 3.059 233 I HA -0.099 4.071 4.170 -0.000 0.000 0.270 233 I C 2.279 178.437 176.117 0.070 0.000 1.238 233 I CA 0.727 62.065 61.300 0.063 0.000 1.478 233 I CB -0.064 37.961 38.000 0.041 0.000 1.097 233 I HN 0.246 nan 8.210 nan 0.000 0.455 234 E N 0.914 121.167 120.200 0.089 0.000 2.057 234 E HA -0.210 4.140 4.350 -0.000 0.000 0.190 234 E C 2.239 178.919 176.600 0.133 0.000 0.969 234 E CA 0.578 57.033 56.400 0.092 0.000 0.812 234 E CB -0.105 29.646 29.700 0.085 0.000 0.777 234 E HN 0.336 nan 8.360 nan 0.000 0.455 235 Y N 2.292 122.608 120.300 0.027 0.000 2.069 235 Y HA -0.305 4.245 4.550 -0.000 0.000 0.278 235 Y C 1.968 177.881 175.900 0.021 0.000 1.175 235 Y CA 2.376 60.491 58.100 0.024 0.000 1.134 235 Y CB -0.471 37.965 38.460 -0.041 0.000 0.965 235 Y HN 0.122 nan 8.280 nan 0.000 0.498 236 N N -0.388 118.320 118.700 0.014 0.000 2.223 236 N HA -0.152 4.588 4.740 -0.000 0.000 0.185 236 N C 1.873 177.382 175.510 -0.001 0.000 1.016 236 N CA 1.478 54.496 53.050 -0.053 0.000 0.863 236 N CB -0.435 38.074 38.487 0.037 0.000 0.983 236 N HN 0.342 nan 8.380 nan 0.000 0.429 237 V N 0.905 120.836 119.914 0.029 0.000 2.379 237 V HA -0.074 4.046 4.120 -0.000 0.000 0.243 237 V C 1.900 178.010 176.094 0.026 0.000 1.035 237 V CA 1.177 63.498 62.300 0.035 0.000 1.035 237 V CB -0.302 31.542 31.823 0.035 0.000 0.673 237 V HN 0.265 nan 8.190 nan 0.000 0.457 238 E N -0.954 119.263 120.200 0.028 0.000 2.204 238 E HA -0.197 4.153 4.350 -0.000 0.000 0.195 238 E C 2.079 178.632 176.600 -0.080 0.000 0.990 238 E CA 1.052 57.449 56.400 -0.004 0.000 0.821 238 E CB -0.081 29.635 29.700 0.027 0.000 0.750 238 E HN 0.710 nan 8.360 nan 0.000 0.477 239 H N -0.712 118.220 119.070 -0.230 0.000 2.384 239 H HA 0.093 4.648 4.556 -0.000 0.000 0.300 239 H C 2.133 177.344 175.328 -0.195 0.000 1.057 239 H CA 0.873 56.718 56.048 -0.339 0.000 1.370 239 H CB 0.212 29.719 29.762 -0.424 0.000 1.417 239 H HN 0.151 nan 8.280 nan 0.000 0.527 240 A N 0.819 123.715 122.820 0.127 0.000 2.019 240 A HA -0.080 4.240 4.320 -0.000 0.000 0.219 240 A C 2.591 180.237 177.584 0.104 0.000 1.164 240 A CA 0.964 53.118 52.037 0.195 0.000 0.644 240 A CB -0.613 18.463 19.000 0.126 0.000 0.805 240 A HN 0.165 nan 8.150 nan 0.000 0.449 241 V N -0.175 119.755 119.914 0.027 0.000 2.379 241 V HA -0.188 3.932 4.120 -0.000 0.000 0.245 241 V C 2.185 178.264 176.094 -0.025 0.000 1.044 241 V CA 2.339 64.640 62.300 0.002 0.000 1.036 241 V CB -0.526 31.287 31.823 -0.016 0.000 0.664 241 V HN 0.588 nan 8.190 nan 0.000 0.453 242 D N -1.430 118.910 120.400 -0.101 0.000 2.149 242 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 242 D C 1.989 178.224 176.300 -0.108 0.000 0.972 242 D CA 0.926 54.829 54.000 -0.162 0.000 0.835 242 D CB -0.085 40.523 40.800 -0.320 0.000 0.966 242 D HN 0.454 nan 8.370 nan 0.000 0.476 243 Y N -0.050 120.222 120.300 -0.047 0.000 2.207 243 Y HA -0.137 4.413 4.550 0.000 0.000 0.287 243 Y C 2.351 178.237 175.900 -0.023 0.000 1.156 243 Y CA 0.584 58.666 58.100 -0.030 0.000 1.182 243 Y CB -0.632 37.819 38.460 -0.015 0.000 0.979 243 Y HN -0.062 nan 8.280 nan 0.000 0.521 244 V N -0.493 119.502 119.914 0.135 0.000 2.548 244 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 244 V C 2.194 178.312 176.094 0.040 0.000 1.055 244 V CA 1.742 64.084 62.300 0.071 0.000 1.065 244 V CB -0.401 31.452 31.823 0.049 0.000 0.681 244 V HN 0.352 nan 8.190 nan 0.000 0.462 245 E N 0.215 120.428 120.200 0.021 0.000 2.077 245 E HA -0.208 4.142 4.350 -0.000 0.000 0.193 245 E C 2.483 179.087 176.600 0.006 0.000 0.989 245 E CA 1.230 57.630 56.400 0.001 0.000 0.800 245 E CB 0.044 29.729 29.700 -0.025 0.000 0.746 245 E HN 0.524 nan 8.360 nan 0.000 0.452 246 R N -0.257 120.251 120.500 0.014 0.000 2.062 246 R HA 0.050 4.390 4.340 -0.000 0.000 0.226 246 R C 2.381 178.700 176.300 0.032 0.000 1.125 246 R CA 0.845 56.958 56.100 0.021 0.000 0.966 246 R CB -0.233 30.084 30.300 0.028 0.000 0.861 246 R HN 0.093 nan 8.270 nan 0.000 0.433 247 A N 0.678 123.527 122.820 0.050 0.000 2.131 247 A HA -0.124 4.196 4.320 -0.000 0.000 0.220 247 A C 2.117 179.715 177.584 0.022 0.000 1.158 247 A CA 1.366 53.426 52.037 0.038 0.000 0.665 247 A CB -0.320 18.707 19.000 0.044 0.000 0.795 247 A HN 0.234 nan 8.150 nan 0.000 0.460 248 V N -0.149 119.777 119.914 0.021 0.000 2.949 248 V HA -0.071 4.048 4.120 -0.000 0.000 0.245 248 V C 2.623 178.726 176.094 0.016 0.000 1.086 248 V CA 2.019 64.328 62.300 0.016 0.000 1.097 248 V CB -0.070 31.762 31.823 0.014 0.000 0.762 248 V HN 0.751 nan 8.190 nan 0.000 0.470 249 S N -0.493 115.217 115.700 0.016 0.000 2.399 249 S HA -0.217 4.253 4.470 -0.000 0.000 0.231 249 S C 1.525 176.138 174.600 0.022 0.000 1.022 249 S CA 1.819 60.030 58.200 0.018 0.000 0.983 249 S CB -0.581 62.628 63.200 0.015 0.000 0.803 249 S HN 0.638 nan 8.310 nan 0.000 0.480 250 D N 1.809 122.218 120.400 0.016 0.000 2.183 250 D HA -0.009 4.631 4.640 -0.000 0.000 0.203 250 D C 2.290 178.593 176.300 0.005 0.000 0.969 250 D CA 1.647 55.651 54.000 0.008 0.000 0.842 250 D CB -0.523 40.276 40.800 -0.001 0.000 0.957 250 D HN 0.731 nan 8.370 nan 0.000 0.484 251 T N -1.909 112.651 114.554 0.009 0.000 3.007 251 T HA -0.105 4.245 4.350 -0.000 0.000 0.270 251 T C 1.683 176.396 174.700 0.022 0.000 1.107 251 T CA 0.899 63.005 62.100 0.009 0.000 1.118 251 T CB 0.069 68.942 68.868 0.009 0.000 0.889 251 T HN 0.049 nan 8.240 nan 0.000 0.506 252 K N 0.936 121.356 120.400 0.032 0.000 2.063 252 K HA 0.085 4.405 4.320 -0.000 0.000 0.204 252 K C 2.294 178.945 176.600 0.085 0.000 1.039 252 K CA 0.592 56.908 56.287 0.047 0.000 0.957 252 K CB -0.015 32.509 32.500 0.040 0.000 0.764 252 K HN 0.218 nan 8.250 nan 0.000 0.447 253 K N 0.454 120.915 120.400 0.103 0.000 2.218 253 K HA -0.099 4.221 4.320 -0.000 0.000 0.205 253 K C 1.207 177.913 176.600 0.176 0.000 1.046 253 K CA 1.301 57.716 56.287 0.213 0.000 0.933 253 K CB -0.069 32.530 32.500 0.164 0.000 0.728 253 K HN 0.165 nan 8.250 nan 0.000 0.454 254 A N 0.794 123.642 122.820 0.047 0.000 2.648 254 A HA 0.191 4.511 4.320 -0.000 0.000 0.269 254 A C 0.928 178.538 177.584 0.044 0.000 1.392 254 A CA 0.097 52.130 52.037 -0.006 0.000 1.019 254 A CB -0.458 18.519 19.000 -0.039 0.000 1.009 254 A HN 0.178 nan 8.150 nan 0.000 0.565 255 V N -4.802 115.174 119.914 0.103 0.000 3.523 255 V HA 0.222 4.342 4.120 -0.000 0.000 0.273 255 V C 1.320 177.485 176.094 0.118 0.000 1.675 255 V CA 0.761 63.113 62.300 0.086 0.000 1.079 255 V CB -0.810 31.045 31.823 0.052 0.000 0.901 255 V HN 0.310 nan 8.190 nan 0.000 0.406 256 K N 0.884 121.402 120.400 0.197 0.000 1.991 256 K HA 0.019 4.339 4.320 -0.000 0.000 0.207 256 K C 1.844 178.520 176.600 0.127 0.000 1.045 256 K CA 2.017 58.382 56.287 0.130 0.000 0.937 256 K CB -0.390 32.154 32.500 0.073 0.000 0.720 256 K HN 0.614 nan 8.250 nan 0.000 0.438 257 Y N 0.955 121.255 120.300 0.000 0.000 2.680 257 Y HA -0.104 4.445 4.550 -0.000 0.000 0.303 257 Y C 2.402 178.302 175.900 0.000 0.000 1.166 257 Y CA 0.233 58.333 58.100 0.000 0.000 1.344 257 Y CB -0.044 38.416 38.460 0.000 0.000 1.002 257 Y HN 0.357 nan 8.280 nan 0.000 0.537 258 Q N 0.608 120.501 119.800 0.154 0.000 2.061 258 Q HA -0.146 4.194 4.340 -0.000 0.000 0.195 258 Q C 2.399 178.431 176.000 0.054 0.000 0.967 258 Q CA 1.605 57.459 55.803 0.085 0.000 0.829 258 Q CB 0.011 28.787 28.738 0.063 0.000 0.900 258 Q HN 0.485 nan 8.270 nan 0.000 0.450 259 S N 0.530 116.254 115.700 0.041 0.000 2.399 259 S HA -0.131 4.339 4.470 -0.000 0.000 0.231 259 S C 1.707 176.314 174.600 0.012 0.000 1.022 259 S CA 1.133 59.345 58.200 0.020 0.000 0.983 259 S CB -0.197 63.009 63.200 0.010 0.000 0.803 259 S HN 0.271 nan 8.310 nan 0.000 0.480 260 K N 1.154 121.561 120.400 0.012 0.000 2.228 260 K HA 0.218 4.538 4.320 -0.000 0.000 0.202 260 K C 2.411 179.023 176.600 0.020 0.000 1.051 260 K CA 0.851 57.135 56.287 -0.005 0.000 0.960 260 K CB -0.275 32.191 32.500 -0.056 0.000 0.743 260 K HN 0.471 nan 8.250 nan 0.000 0.458 261 A N 1.403 124.252 122.820 0.047 0.000 1.861 261 A HA -0.099 4.221 4.320 -0.000 0.000 0.212 261 A C 2.042 179.643 177.584 0.028 0.000 1.199 261 A CA 0.864 52.928 52.037 0.045 0.000 0.613 261 A CB -0.443 18.593 19.000 0.060 0.000 0.846 261 A HN 0.159 nan 8.150 nan 0.000 0.446 262 R N -0.189 120.327 120.500 0.027 0.000 2.134 262 R HA -0.245 4.095 4.340 -0.000 0.000 0.248 262 R C 2.383 178.690 176.300 0.012 0.000 1.143 262 R CA 2.156 58.267 56.100 0.018 0.000 0.957 262 R CB -0.291 30.019 30.300 0.017 0.000 0.867 262 R HN 0.549 nan 8.270 nan 0.000 0.441 263 R N 0.295 120.801 120.500 0.009 0.000 2.096 263 R HA -0.122 4.218 4.340 -0.000 0.000 0.229 263 R C 2.301 178.604 176.300 0.005 0.000 1.134 263 R CA 2.201 58.304 56.100 0.004 0.000 0.917 263 R CB -0.266 30.033 30.300 -0.001 0.000 0.832 263 R HN 0.199 nan 8.270 nan 0.000 0.430 264 K N 0.538 120.942 120.400 0.007 0.000 2.442 264 K HA -0.192 4.128 4.320 -0.000 0.000 0.199 264 K C 1.918 178.524 176.600 0.010 0.000 1.044 264 K CA 1.081 57.372 56.287 0.008 0.000 0.941 264 K CB 0.010 32.517 32.500 0.011 0.000 0.759 264 K HN 0.132 nan 8.250 nan 0.000 0.472 265 K N 0.893 121.299 120.400 0.011 0.000 2.202 265 K HA 0.066 4.386 4.320 -0.000 0.000 0.201 265 K C 1.665 178.270 176.600 0.007 0.000 1.051 265 K CA 0.423 56.716 56.287 0.010 0.000 0.977 265 K CB 0.314 32.822 32.500 0.012 0.000 0.792 265 K HN 0.008 nan 8.250 nan 0.000 0.469 266 I N 1.118 121.691 120.570 0.007 0.000 3.059 266 I HA -0.105 4.065 4.170 -0.000 0.000 0.270 266 I C 1.891 178.010 176.117 0.004 0.000 1.238 266 I CA 0.151 61.454 61.300 0.005 0.000 1.478 266 I CB 0.017 38.020 38.000 0.004 0.000 1.097 266 I HN 0.151 nan 8.210 nan 0.000 0.455 267 M N 0.355 119.957 119.600 0.003 0.000 2.229 267 M HA -0.087 4.393 4.480 -0.000 0.000 0.264 267 M C 2.352 178.653 176.300 0.003 0.000 1.063 267 M CA 1.745 57.046 55.300 0.002 0.000 1.114 267 M CB -0.628 31.973 32.600 0.002 0.000 1.387 267 M HN 0.247 nan 8.290 nan 0.000 0.420 268 I N 0.245 120.817 120.570 0.004 0.000 2.193 268 I HA -0.265 3.905 4.170 -0.000 0.000 0.240 268 I C 2.193 178.312 176.117 0.003 0.000 1.084 268 I CA 1.130 62.432 61.300 0.004 0.000 1.365 268 I CB -0.295 37.708 38.000 0.005 0.000 1.064 268 I HN 0.132 nan 8.210 nan 0.000 0.410 269 I N 0.614 121.186 120.570 0.004 0.000 2.530 269 I HA -0.292 3.878 4.170 -0.000 0.000 0.257 269 I C 2.356 178.474 176.117 0.002 0.000 1.179 269 I CA 1.268 62.570 61.300 0.003 0.000 1.440 269 I CB -0.277 37.725 38.000 0.004 0.000 1.087 269 I HN 0.243 nan 8.210 nan 0.000 0.440 270 I N 0.060 120.631 120.570 0.002 0.000 2.162 270 I HA -0.273 3.896 4.170 -0.000 0.000 0.238 270 I C 1.937 178.055 176.117 0.001 0.000 1.076 270 I CA 1.288 62.589 61.300 0.002 0.000 1.353 270 I CB -0.224 37.777 38.000 0.001 0.000 1.063 270 I HN 0.280 nan 8.210 nan 0.000 0.408 271 C N 0.247 119.548 119.300 0.002 0.000 2.507 271 C HA 0.017 4.477 4.460 -0.000 0.000 0.301 271 C C 2.458 177.449 174.990 0.002 0.000 1.351 271 C CA -0.253 58.766 59.018 0.002 0.000 1.650 271 C CB -2.010 25.731 27.740 0.002 0.000 1.676 271 C HN 0.617 nan 8.230 nan 0.000 0.594 272 C N -0.686 118.615 119.300 0.002 0.000 2.664 272 C HA 0.023 4.483 4.460 -0.000 0.000 0.285 272 C C 2.637 177.628 174.990 0.002 0.000 1.386 272 C CA 0.645 59.664 59.018 0.002 0.000 1.753 272 C CB -0.942 26.800 27.740 0.002 0.000 2.115 272 C HN 0.451 nan 8.230 nan 0.000 0.577 273 V N 1.797 121.712 119.914 0.002 0.000 2.453 273 V HA -0.267 3.853 4.120 -0.000 0.000 0.252 273 V C 2.066 178.161 176.094 0.001 0.000 1.068 273 V CA 1.960 64.261 62.300 0.001 0.000 1.070 273 V CB -0.846 30.978 31.823 0.001 0.000 0.664 273 V HN 0.541 nan 8.190 nan 0.000 0.461 274 I N -0.653 119.918 120.570 0.001 0.000 2.226 274 I HA -0.231 3.938 4.170 -0.000 0.000 0.245 274 I C 2.285 178.403 176.117 0.001 0.000 1.100 274 I CA 1.657 62.958 61.300 0.001 0.000 1.374 274 I CB -0.149 37.852 38.000 0.001 0.000 1.057 274 I HN 0.292 nan 8.210 nan 0.000 0.413 275 L N -0.044 121.180 121.223 0.001 0.000 2.240 275 L HA -0.052 4.288 4.340 -0.000 0.000 0.211 275 L C 2.468 179.338 176.870 0.001 0.000 1.106 275 L CA 1.055 55.896 54.840 0.001 0.000 0.793 275 L CB -0.699 41.360 42.059 0.001 0.000 0.927 275 L HN 0.281 nan 8.230 nan 0.000 0.446 276 G N 0.112 108.913 108.800 0.001 0.000 2.464 276 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.217 276 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.217 276 G C 1.406 176.307 174.900 0.001 0.000 1.138 276 G CA 0.205 45.305 45.100 0.001 0.000 0.793 276 G HN 0.376 nan 8.290 nan 0.000 0.539 277 I N -0.123 120.448 120.570 0.001 0.000 3.860 277 I HA 0.279 4.449 4.170 -0.000 0.000 0.319 277 I C 1.866 177.983 176.117 0.001 0.000 1.279 277 I CA 0.123 61.423 61.300 0.001 0.000 1.220 277 I CB 0.316 38.317 38.000 0.001 0.000 1.027 277 I HN 0.045 nan 8.210 nan 0.000 0.428 278 I N 0.805 121.376 120.570 0.001 0.000 3.226 278 I HA -0.006 4.164 4.170 -0.000 0.000 0.277 278 I C 1.902 178.020 176.117 0.001 0.000 1.243 278 I CA 1.104 62.404 61.300 0.001 0.000 1.459 278 I CB 0.392 38.393 38.000 0.001 0.000 1.093 278 I HN 0.204 nan 8.210 nan 0.000 0.453 279 I N -0.057 120.513 120.570 0.001 0.000 4.181 279 I HA 0.125 4.295 4.170 -0.000 0.000 0.331 279 I C 1.968 178.085 176.117 0.001 0.000 1.312 279 I CA 0.195 61.495 61.300 0.001 0.000 1.146 279 I CB 0.204 38.205 38.000 0.001 0.000 1.074 279 I HN -0.002 nan 8.210 nan 0.000 0.402 280 A N 0.721 123.541 122.820 0.001 0.000 2.302 280 A HA 0.067 4.387 4.320 -0.000 0.000 0.219 280 A C 1.828 179.412 177.584 0.000 0.000 1.243 280 A CA 0.826 52.864 52.037 0.001 0.000 0.856 280 A CB -0.379 18.622 19.000 0.001 0.000 0.893 280 A HN 0.415 nan 8.150 nan 0.000 0.491 281 S N -1.966 113.734 115.700 0.000 0.000 2.540 281 S HA -0.017 4.453 4.470 -0.000 0.000 0.222 281 S C 1.152 175.753 174.600 0.000 0.000 1.008 281 S CA 0.693 58.893 58.200 0.000 0.000 0.939 281 S CB -0.534 62.667 63.200 0.000 0.000 0.865 281 S HN 0.468 nan 8.310 nan 0.000 0.499 282 T N 0.222 114.776 114.554 0.000 0.000 3.163 282 T HA 0.476 4.826 4.350 -0.000 0.000 0.252 282 T C 1.048 175.748 174.700 0.000 0.000 1.056 282 T CA -0.167 61.934 62.100 0.000 0.000 0.947 282 T CB -0.502 68.366 68.868 0.000 0.000 1.016 282 T HN 0.480 nan 8.240 nan 0.000 0.554 283 I N -0.454 120.116 120.570 0.000 0.000 4.456 283 I HA 0.343 4.513 4.170 -0.000 0.000 0.329 283 I C 2.183 178.300 176.117 0.000 0.000 1.313 283 I CA -0.126 61.174 61.300 0.000 0.000 1.205 283 I CB 0.420 38.420 38.000 0.000 0.000 1.179 283 I HN 0.304 nan 8.210 nan 0.000 0.419 284 G N 0.768 109.568 108.800 0.000 0.000 3.088 284 G HA2 0.274 4.234 3.960 -0.000 0.000 0.217 284 G HA3 0.274 4.234 3.960 -0.000 0.000 0.217 284 G C 0.943 175.844 174.900 0.000 0.000 1.159 284 G CA 0.506 45.606 45.100 0.000 0.000 0.760 284 G HN 0.418 nan 8.290 nan 0.000 0.550 285 G N 0.349 109.149 108.800 0.000 0.000 4.867 285 G HA2 0.484 4.444 3.960 -0.000 0.000 0.258 285 G HA3 0.484 4.444 3.960 -0.000 0.000 0.258 285 G C 0.311 175.211 174.900 0.000 0.000 0.999 285 G CA -0.407 44.693 45.100 0.000 0.000 0.797 285 G HN 0.276 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 4.170 4.170 -0.000 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