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 3i38_1_I DATA FIRST_RESID 201 DATA SEQUENCE PLFDIVGHNL EIVLPLAPWE AALGAKVTVP TXKESILLTV PPGSQAGQRL DATA SEQUENCE RIKGKGLXXX XXTGDLFAVI KIVXPTKPDE KARELWQQLA AAEASFDPRK DATA SEQUENCE TW 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 201 P HA 0.000 nan 4.420 nan 0.000 0.216 201 P C 0.000 177.029 177.300 -0.452 0.000 1.155 201 P CA 0.000 62.954 63.100 -0.244 0.000 0.800 201 P CB 0.000 31.562 31.700 -0.230 0.000 0.726 202 L N 1.448 122.477 121.223 -0.323 0.000 2.474 202 L HA 0.412 4.752 4.340 -0.000 0.000 0.259 202 L C 0.316 176.912 176.870 -0.457 0.000 1.232 202 L CA -0.160 54.494 54.840 -0.309 0.000 0.821 202 L CB 0.088 42.092 42.059 -0.092 0.000 1.108 202 L HN 0.193 nan 8.230 nan 0.000 0.495 203 F N -0.961 118.999 119.950 0.015 0.000 2.507 203 F HA 0.314 4.841 4.527 -0.000 0.000 0.327 203 F C 0.035 175.846 175.800 0.019 0.000 1.068 203 F CA -0.769 57.244 58.000 0.022 0.000 0.965 203 F CB 1.298 40.313 39.000 0.026 0.000 1.192 203 F HN 0.304 nan 8.300 nan 0.000 0.476 204 D N 2.103 122.638 120.400 0.226 0.000 2.256 204 D HA 0.404 5.044 4.640 -0.000 0.000 0.240 204 D C -0.776 175.604 176.300 0.134 0.000 1.062 204 D CA -0.212 53.866 54.000 0.130 0.000 0.832 204 D CB 0.868 41.717 40.800 0.082 0.000 1.135 204 D HN 0.366 nan 8.370 nan 0.000 0.484 205 I N 3.745 124.367 120.570 0.086 0.000 2.304 205 I HA 0.222 4.391 4.170 -0.000 0.000 0.291 205 I C -0.370 175.762 176.117 0.023 0.000 1.018 205 I CA -0.922 60.409 61.300 0.052 0.000 1.260 205 I CB 1.585 39.600 38.000 0.025 0.000 1.390 205 I HN 0.094 nan 8.210 nan 0.000 0.475 206 V N 6.555 126.485 119.914 0.027 0.000 2.284 206 V HA 0.559 4.679 4.120 -0.000 0.000 0.274 206 V C 0.879 176.967 176.094 -0.009 0.000 1.023 206 V CA -0.065 62.236 62.300 0.003 0.000 0.808 206 V CB 0.158 31.980 31.823 -0.001 0.000 1.035 206 V HN 1.145 nan 8.190 nan 0.000 0.445 207 G N 4.209 112.970 108.800 -0.064 0.000 2.591 207 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.298 207 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.298 207 G C 0.431 175.213 174.900 -0.196 0.000 1.195 207 G CA 0.955 45.964 45.100 -0.153 0.000 0.989 207 G HN 0.810 nan 8.290 nan 0.000 0.551 208 H N 1.946 121.031 119.070 0.026 0.000 2.526 208 H HA 0.306 4.862 4.556 0.000 0.000 0.274 208 H C 0.761 176.108 175.328 0.031 0.000 0.999 208 H CA 0.221 56.279 56.048 0.017 0.000 1.157 208 H CB 0.099 29.869 29.762 0.013 0.000 1.407 208 H HN 0.231 nan 8.280 nan 0.000 0.568 209 N N 0.776 119.565 118.700 0.147 0.000 2.472 209 N HA 0.378 5.118 4.740 -0.000 0.000 0.289 209 N C -0.813 174.782 175.510 0.141 0.000 1.156 209 N CA -0.421 52.739 53.050 0.184 0.000 0.940 209 N CB 1.874 40.551 38.487 0.317 0.000 1.200 209 N HN 0.080 nan 8.380 nan 0.000 0.511 210 L N 0.729 122.054 121.223 0.169 0.000 2.385 210 L HA 0.469 4.809 4.340 -0.000 0.000 0.273 210 L C -0.136 176.910 176.870 0.294 0.000 0.990 210 L CA -0.625 54.313 54.840 0.163 0.000 0.821 210 L CB 2.058 44.105 42.059 -0.019 0.000 1.279 210 L HN 0.320 nan 8.230 nan 0.000 0.412 211 E N 3.379 123.752 120.200 0.288 0.000 2.227 211 E HA 0.653 5.003 4.350 -0.000 0.000 0.268 211 E C -1.206 175.525 176.600 0.217 0.000 0.907 211 E CA -0.706 55.848 56.400 0.256 0.000 0.786 211 E CB 3.574 33.367 29.700 0.155 0.000 1.191 211 E HN 0.413 nan 8.360 nan 0.000 0.411 212 I N 1.437 122.094 120.570 0.144 0.000 2.686 212 I HA 0.262 4.432 4.170 -0.000 0.000 0.295 212 I C -1.261 174.864 176.117 0.014 0.000 1.114 212 I CA -1.082 60.231 61.300 0.021 0.000 1.038 212 I CB 1.800 39.773 38.000 -0.046 0.000 1.238 212 I HN 0.262 nan 8.210 nan 0.000 0.420 213 V N 7.478 127.377 119.914 -0.024 0.000 2.405 213 V HA 0.114 4.234 4.120 -0.000 0.000 0.264 213 V C -0.045 176.033 176.094 -0.027 0.000 1.048 213 V CA -0.264 62.024 62.300 -0.019 0.000 0.966 213 V CB 0.937 32.743 31.823 -0.030 0.000 1.015 213 V HN 0.418 nan 8.190 nan 0.000 0.477 214 L N 10.460 131.674 121.223 -0.015 0.000 2.288 214 L HA 0.542 4.882 4.340 -0.000 0.000 0.283 214 L C -2.274 174.576 176.870 -0.034 0.000 1.072 214 L CA -1.816 53.011 54.840 -0.022 0.000 0.862 214 L CB 1.026 43.082 42.059 -0.006 0.000 1.245 214 L HN 0.375 nan 8.230 nan 0.000 0.432 215 P HA 0.322 nan 4.420 nan 0.000 0.281 215 P C -1.208 176.045 177.300 -0.077 0.000 1.252 215 P CA -0.095 62.970 63.100 -0.058 0.000 0.778 215 P CB 1.007 32.675 31.700 -0.055 0.000 0.895 216 L N 1.617 122.777 121.223 -0.106 0.000 2.388 216 L HA 0.715 5.055 4.340 -0.000 0.000 0.264 216 L C 0.492 177.209 176.870 -0.255 0.000 0.998 216 L CA -1.414 53.333 54.840 -0.156 0.000 0.817 216 L CB 2.105 44.084 42.059 -0.134 0.000 1.338 216 L HN 0.313 nan 8.230 nan 0.000 0.414 217 A N 2.562 125.131 122.820 -0.417 0.000 2.406 217 A HA 0.396 4.716 4.320 -0.000 0.000 0.243 217 A C -1.821 175.305 177.584 -0.763 0.000 1.082 217 A CA -0.850 50.720 52.037 -0.779 0.000 0.786 217 A CB -0.148 18.039 19.000 -1.354 0.000 1.029 217 A HN 0.617 nan 8.150 nan 0.000 0.495 218 P HA -0.189 nan 4.420 nan 0.000 0.213 218 P C 1.168 178.377 177.300 -0.152 0.000 1.170 218 P CA 2.182 65.149 63.100 -0.223 0.000 0.902 218 P CB -0.281 31.510 31.700 0.151 0.000 0.789 219 W N 0.426 121.761 121.300 0.057 0.000 2.480 219 W HA -0.016 4.644 4.660 -0.000 0.000 0.257 219 W C 1.641 178.158 176.519 -0.003 0.000 1.235 219 W CA 0.639 57.985 57.345 0.002 0.000 1.218 219 W CB -1.606 27.829 29.460 -0.042 0.000 1.131 219 W HN 0.066 nan 8.180 nan 0.000 0.606 220 E N 0.618 120.664 120.200 -0.256 0.000 2.158 220 E HA -0.054 4.296 4.350 -0.000 0.000 0.191 220 E C 2.393 178.961 176.600 -0.053 0.000 0.982 220 E CA 1.124 57.452 56.400 -0.120 0.000 0.823 220 E CB -0.126 29.427 29.700 -0.245 0.000 0.766 220 E HN 0.325 nan 8.360 nan 0.000 0.468 221 A N 0.809 123.585 122.820 -0.074 0.000 1.935 221 A HA 0.102 4.422 4.320 -0.000 0.000 0.214 221 A C 2.247 179.826 177.584 -0.008 0.000 1.178 221 A CA 1.135 53.149 52.037 -0.039 0.000 0.640 221 A CB -0.396 18.572 19.000 -0.052 0.000 0.825 221 A HN 0.322 nan 8.150 nan 0.000 0.447 222 A N 0.244 123.073 122.820 0.015 0.000 1.835 222 A HA -0.070 4.250 4.320 -0.000 0.000 0.215 222 A C 2.106 179.711 177.584 0.035 0.000 1.199 222 A CA 1.641 53.695 52.037 0.029 0.000 0.615 222 A CB -0.781 18.259 19.000 0.067 0.000 0.838 222 A HN 0.444 nan 8.150 nan 0.000 0.444 223 L N -1.434 119.827 121.223 0.064 0.000 2.240 223 L HA 0.245 4.584 4.340 -0.000 0.000 0.211 223 L C 1.425 178.319 176.870 0.040 0.000 1.106 223 L CA 0.471 55.345 54.840 0.056 0.000 0.793 223 L CB -0.988 41.123 42.059 0.086 0.000 0.927 223 L HN 0.773 nan 8.230 nan 0.000 0.446 224 G N -0.469 108.352 108.800 0.035 0.000 2.685 224 G HA2 0.236 4.196 3.960 -0.000 0.000 0.387 224 G HA3 0.236 4.196 3.960 -0.000 0.000 0.387 224 G C -0.809 174.107 174.900 0.027 0.000 1.324 224 G CA -0.379 44.733 45.100 0.021 0.000 0.878 224 G HN 0.764 nan 8.290 nan 0.000 0.527 225 A N -0.867 121.964 122.820 0.018 0.000 2.517 225 A HA 0.689 5.009 4.320 -0.000 0.000 0.296 225 A C -0.822 176.770 177.584 0.013 0.000 0.983 225 A CA 0.100 52.149 52.037 0.021 0.000 0.634 225 A CB 0.510 19.526 19.000 0.027 0.000 1.341 225 A HN 1.143 nan 8.150 nan 0.000 0.438 226 K N 0.822 121.231 120.400 0.015 0.000 2.263 226 K HA 0.596 4.916 4.320 -0.000 0.000 0.272 226 K C -1.113 175.492 176.600 0.010 0.000 1.033 226 K CA -0.404 55.889 56.287 0.010 0.000 0.884 226 K CB 1.698 34.204 32.500 0.011 0.000 1.107 226 K HN 0.443 nan 8.250 nan 0.000 0.460 227 V N 2.595 122.512 119.914 0.005 0.000 2.540 227 V HA 0.185 4.305 4.120 -0.000 0.000 0.302 227 V C 0.027 176.123 176.094 0.004 0.000 1.035 227 V CA -0.920 61.382 62.300 0.003 0.000 0.873 227 V CB 1.956 33.777 31.823 -0.004 0.000 0.992 227 V HN 0.728 nan 8.190 nan 0.000 0.428 228 T N 4.484 119.041 114.554 0.004 0.000 2.799 228 T HA 0.337 4.687 4.350 -0.000 0.000 0.296 228 T C -0.131 174.571 174.700 0.004 0.000 0.947 228 T CA 0.113 62.216 62.100 0.005 0.000 1.141 228 T CB 0.596 69.467 68.868 0.006 0.000 0.891 228 T HN 0.405 nan 8.240 nan 0.000 0.533 229 V N 8.310 128.229 119.914 0.009 0.000 2.349 229 V HA 0.298 4.418 4.120 -0.000 0.000 0.284 229 V C -2.133 173.977 176.094 0.026 0.000 1.014 229 V CA -2.083 60.224 62.300 0.011 0.000 0.826 229 V CB 1.346 33.179 31.823 0.017 0.000 1.009 229 V HN 0.662 nan 8.190 nan 0.000 0.431 230 P HA 0.267 nan 4.420 nan 0.000 0.270 230 P C 0.045 177.414 177.300 0.115 0.000 1.227 230 P CA 0.300 63.427 63.100 0.046 0.000 0.788 230 P CB 0.577 32.286 31.700 0.015 0.000 0.926 234 E N 1.693 121.906 120.200 0.021 0.000 2.369 234 E HA 0.370 4.720 4.350 -0.000 0.000 0.255 234 E C -0.331 176.288 176.600 0.031 0.000 1.172 234 E CA -0.108 56.305 56.400 0.022 0.000 0.932 234 E CB 0.222 29.930 29.700 0.013 0.000 1.040 234 E HN 0.529 nan 8.360 nan 0.000 0.454 235 S N 2.459 118.175 115.700 0.027 0.000 2.452 235 S HA 0.413 4.883 4.470 -0.000 0.000 0.284 235 S C 0.431 175.043 174.600 0.020 0.000 1.171 235 S CA -0.867 57.350 58.200 0.028 0.000 1.064 235 S CB 0.137 63.350 63.200 0.022 0.000 0.967 235 S HN 0.364 nan 8.310 nan 0.000 0.484 236 I N 2.722 123.304 120.570 0.021 0.000 2.662 236 I HA 0.170 4.340 4.170 -0.000 0.000 0.291 236 I C 0.504 176.627 176.117 0.009 0.000 1.046 236 I CA -0.572 60.735 61.300 0.012 0.000 1.361 236 I CB 1.360 39.365 38.000 0.009 0.000 1.429 236 I HN 0.627 nan 8.210 nan 0.000 0.558 237 L N 5.536 126.762 121.223 0.005 0.000 2.865 237 L HA 0.161 4.501 4.340 -0.000 0.000 0.233 237 L C 0.105 176.977 176.870 0.003 0.000 1.320 237 L CA -0.693 54.150 54.840 0.004 0.000 1.225 237 L CB -0.266 41.795 42.059 0.003 0.000 1.542 237 L HN 0.377 nan 8.230 nan 0.000 0.432 238 L N 0.828 122.053 121.223 0.003 0.000 2.593 238 L HA -0.020 4.320 4.340 -0.000 0.000 0.287 238 L C 0.529 177.400 176.870 0.002 0.000 1.243 238 L CA 1.186 56.027 54.840 0.001 0.000 0.890 238 L CB 0.701 42.762 42.059 0.004 0.000 1.134 238 L HN 0.199 nan 8.230 nan 0.000 0.502 239 T N 5.039 119.594 114.554 0.002 0.000 2.758 239 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 239 T C -0.752 173.951 174.700 0.005 0.000 0.981 239 T CA -0.616 61.486 62.100 0.004 0.000 0.965 239 T CB 0.410 69.280 68.868 0.003 0.000 0.927 239 T HN 0.430 nan 8.240 nan 0.000 0.448 240 V N 9.698 129.615 119.914 0.005 0.000 2.320 240 V HA 0.342 4.462 4.120 -0.000 0.000 0.265 240 V C -2.016 174.082 176.094 0.006 0.000 1.048 240 V CA -1.883 60.419 62.300 0.004 0.000 0.865 240 V CB 0.762 32.584 31.823 -0.003 0.000 1.043 240 V HN 0.782 nan 8.190 nan 0.000 0.474 241 P HA 0.122 nan 4.420 nan 0.000 0.268 241 P C -2.521 174.784 177.300 0.007 0.000 1.208 241 P CA -1.093 62.012 63.100 0.008 0.000 0.777 241 P CB -0.262 31.443 31.700 0.009 0.000 0.875 242 P HA 0.018 nan 4.420 nan 0.000 0.268 242 P C 0.614 177.917 177.300 0.004 0.000 1.204 242 P CA 0.878 63.983 63.100 0.009 0.000 0.768 242 P CB 0.106 31.812 31.700 0.010 0.000 0.842 243 G N 1.813 110.613 108.800 0.001 0.000 2.212 243 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.255 243 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.255 243 G C 0.105 175.000 174.900 -0.008 0.000 1.062 243 G CA -0.211 44.884 45.100 -0.008 0.000 0.815 243 G HN 0.574 nan 8.290 nan 0.000 0.497 244 S N 0.274 115.969 115.700 -0.008 0.000 2.584 244 S HA 0.573 5.043 4.470 -0.000 0.000 0.273 244 S C 0.427 175.019 174.600 -0.013 0.000 1.311 244 S CA -0.509 57.688 58.200 -0.006 0.000 1.034 244 S CB 1.505 64.702 63.200 -0.004 0.000 0.939 244 S HN 0.463 nan 8.310 nan 0.000 0.513 245 Q N 0.735 120.531 119.800 -0.006 0.000 2.204 245 Q HA 0.550 4.890 4.340 -0.000 0.000 0.254 245 Q C -0.211 175.784 176.000 -0.008 0.000 0.981 245 Q CA -0.781 55.018 55.803 -0.007 0.000 0.897 245 Q CB 1.417 30.158 28.738 0.006 0.000 1.273 245 Q HN 0.780 nan 8.270 nan 0.000 0.464 246 A N -0.040 122.775 122.820 -0.008 0.000 2.520 246 A HA 0.428 4.748 4.320 -0.000 0.000 0.245 246 A C 1.110 178.691 177.584 -0.006 0.000 1.072 246 A CA 0.946 52.976 52.037 -0.011 0.000 0.761 246 A CB -0.649 18.344 19.000 -0.010 0.000 1.004 246 A HN 0.957 nan 8.150 nan 0.000 0.499 247 G N 0.900 109.696 108.800 -0.007 0.000 2.179 247 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.260 247 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.260 247 G C 0.426 175.328 174.900 0.004 0.000 0.977 247 G CA 0.562 45.660 45.100 -0.004 0.000 0.641 247 G HN 1.212 nan 8.290 nan 0.000 0.533 248 Q N 0.617 120.423 119.800 0.009 0.000 2.311 248 Q HA 0.385 4.725 4.340 -0.000 0.000 0.272 248 Q C 0.325 176.350 176.000 0.042 0.000 1.012 248 Q CA -0.130 55.686 55.803 0.022 0.000 0.891 248 Q CB 0.252 29.002 28.738 0.020 0.000 1.201 248 Q HN 0.507 nan 8.270 nan 0.000 0.391 249 R N 4.565 125.102 120.500 0.063 0.000 2.204 249 R HA 0.308 4.648 4.340 -0.000 0.000 0.341 249 R C -0.746 175.667 176.300 0.188 0.000 1.035 249 R CA -0.299 55.878 56.100 0.129 0.000 0.887 249 R CB 0.491 30.846 30.300 0.092 0.000 1.114 249 R HN 0.549 nan 8.270 nan 0.000 0.473 250 L N 3.514 124.833 121.223 0.159 0.000 2.281 250 L HA 0.386 4.725 4.340 -0.000 0.000 0.285 250 L C 0.622 177.538 176.870 0.077 0.000 1.074 250 L CA -0.381 54.521 54.840 0.103 0.000 0.817 250 L CB 0.795 42.886 42.059 0.054 0.000 1.168 250 L HN 0.385 nan 8.230 nan 0.000 0.434 251 R N 4.481 124.987 120.500 0.010 0.000 2.221 251 R HA 0.509 4.849 4.340 -0.000 0.000 0.327 251 R C -0.811 175.365 176.300 -0.206 0.000 1.033 251 R CA -0.429 55.540 56.100 -0.219 0.000 0.887 251 R CB 0.700 30.894 30.300 -0.176 0.000 1.057 251 R HN 0.611 nan 8.270 nan 0.000 0.455 252 I N 5.758 126.158 120.570 -0.284 0.000 2.388 252 I HA 0.210 4.380 4.170 -0.000 0.000 0.281 252 I C 0.083 176.076 176.117 -0.207 0.000 1.046 252 I CA -0.655 60.539 61.300 -0.176 0.000 1.187 252 I CB 1.317 39.250 38.000 -0.112 0.000 1.351 252 I HN 0.447 nan 8.210 nan 0.000 0.472 253 K N 3.544 123.849 120.400 -0.159 0.000 2.440 253 K HA 0.199 4.519 4.320 -0.000 0.000 0.270 253 K C 1.318 177.859 176.600 -0.098 0.000 0.980 253 K CA 0.906 57.114 56.287 -0.132 0.000 0.953 253 K CB 0.496 32.945 32.500 -0.085 0.000 0.925 253 K HN 0.862 nan 8.250 nan 0.000 0.497 254 G N 1.866 110.615 108.800 -0.085 0.000 2.562 254 G HA2 -0.344 3.616 3.960 -0.000 0.000 0.241 254 G HA3 -0.344 3.616 3.960 -0.000 0.000 0.241 254 G C 0.412 175.272 174.900 -0.067 0.000 1.120 254 G CA 0.478 45.540 45.100 -0.064 0.000 0.673 254 G HN 0.506 nan 8.290 nan 0.000 0.519 255 K N 2.456 122.810 120.400 -0.077 0.000 3.358 255 K HA 0.494 4.814 4.320 -0.000 0.000 0.297 255 K C 1.133 177.681 176.600 -0.086 0.000 1.064 255 K CA 0.713 56.957 56.287 -0.071 0.000 1.144 255 K CB -0.167 32.301 32.500 -0.054 0.000 1.289 255 K HN 0.667 nan 8.250 nan 0.000 0.372 256 G N -0.935 107.819 108.800 -0.077 0.000 3.119 256 G HA2 0.462 4.422 3.960 -0.000 0.000 0.206 256 G HA3 0.462 4.422 3.960 -0.000 0.000 0.206 256 G C -0.397 174.462 174.900 -0.068 0.000 1.313 256 G CA -0.845 44.218 45.100 -0.063 0.000 1.010 256 G HN 0.168 nan 8.290 nan 0.000 0.578 264 G N 2.544 111.332 108.800 -0.020 0.000 2.447 264 G HA2 0.571 4.531 3.960 -0.000 0.000 0.269 264 G HA3 0.571 4.531 3.960 -0.000 0.000 0.269 264 G C -0.463 174.432 174.900 -0.008 0.000 1.455 264 G CA 0.252 45.372 45.100 0.034 0.000 1.061 264 G HN 1.159 nan 8.290 nan 0.000 0.545 265 D N -2.688 117.707 120.400 -0.010 0.000 2.610 265 D HA 0.512 5.152 4.640 -0.000 0.000 0.271 265 D C -1.122 175.082 176.300 -0.159 0.000 1.174 265 D CA -0.870 53.057 54.000 -0.121 0.000 0.949 265 D CB 1.403 42.079 40.800 -0.207 0.000 1.430 265 D HN 0.436 nan 8.370 nan 0.000 0.467 266 L N -0.452 120.621 121.223 -0.249 0.000 2.325 266 L HA 0.723 5.063 4.340 -0.000 0.000 0.278 266 L C -1.616 175.034 176.870 -0.367 0.000 1.023 266 L CA -0.451 54.296 54.840 -0.155 0.000 0.811 266 L CB 0.921 42.961 42.059 -0.033 0.000 1.249 266 L HN 0.469 nan 8.230 nan 0.000 0.431 267 F N 3.755 123.743 119.950 0.064 0.000 2.507 267 F HA 0.713 5.239 4.527 -0.000 0.000 0.328 267 F C 0.200 176.031 175.800 0.053 0.000 1.136 267 F CA -0.597 57.433 58.000 0.049 0.000 0.930 267 F CB 1.864 40.888 39.000 0.039 0.000 1.166 267 F HN 0.616 nan 8.300 nan 0.000 0.436 268 A N 3.136 126.069 122.820 0.188 0.000 2.260 268 A HA 0.715 5.035 4.320 -0.000 0.000 0.308 268 A C -0.879 176.770 177.584 0.108 0.000 1.254 268 A CA -0.595 51.512 52.037 0.117 0.000 0.874 268 A CB 0.527 19.566 19.000 0.065 0.000 1.153 268 A HN 0.543 nan 8.150 nan 0.000 0.527 269 V N 5.448 125.409 119.914 0.078 0.000 2.304 269 V HA 0.186 4.306 4.120 -0.000 0.000 0.269 269 V C 0.385 176.491 176.094 0.019 0.000 1.036 269 V CA -0.299 62.030 62.300 0.049 0.000 0.840 269 V CB 0.228 32.072 31.823 0.034 0.000 1.036 269 V HN 0.773 nan 8.190 nan 0.000 0.466 270 I N 4.322 124.900 120.570 0.013 0.000 2.880 270 I HA 0.050 4.220 4.170 -0.000 0.000 0.296 270 I C 0.517 176.624 176.117 -0.018 0.000 1.220 270 I CA 0.690 61.985 61.300 -0.008 0.000 1.435 270 I CB 0.210 38.204 38.000 -0.011 0.000 1.339 270 I HN 0.593 nan 8.210 nan 0.000 0.583 271 K N 7.073 127.454 120.400 -0.031 0.000 2.637 271 K HA 0.361 4.680 4.320 -0.000 0.000 0.248 271 K C -1.123 175.444 176.600 -0.055 0.000 0.971 271 K CA -0.724 55.541 56.287 -0.036 0.000 0.858 271 K CB 1.044 33.524 32.500 -0.032 0.000 1.170 271 K HN 0.373 nan 8.250 nan 0.000 0.443 272 I N 4.958 125.493 120.570 -0.058 0.000 2.452 272 I HA 0.124 4.294 4.170 -0.000 0.000 0.287 272 I C 0.443 176.511 176.117 -0.080 0.000 1.079 272 I CA -0.227 61.024 61.300 -0.082 0.000 1.387 272 I CB 0.612 38.568 38.000 -0.074 0.000 1.404 272 I HN 0.341 nan 8.210 nan 0.000 0.522 276 T N -2.449 112.171 114.554 0.110 0.000 2.729 276 T HA 0.326 4.676 4.350 -0.000 0.000 0.298 276 T C 0.436 175.194 174.700 0.098 0.000 1.013 276 T CA -0.734 61.415 62.100 0.082 0.000 0.957 276 T CB 0.416 69.324 68.868 0.066 0.000 1.130 276 T HN 0.656 nan 8.240 nan 0.000 0.526 277 K N 2.240 122.683 120.400 0.073 0.000 2.504 277 K HA 0.040 4.360 4.320 -0.000 0.000 0.278 277 K C -2.081 174.584 176.600 0.108 0.000 1.025 277 K CA -1.041 55.292 56.287 0.076 0.000 1.093 277 K CB -0.134 32.397 32.500 0.053 0.000 0.873 277 K HN 0.445 nan 8.250 nan 0.000 0.483 278 P HA 0.182 nan 4.420 nan 0.000 0.284 278 P C -0.954 176.420 177.300 0.123 0.000 1.253 278 P CA -0.415 62.796 63.100 0.186 0.000 0.800 278 P CB 0.943 32.853 31.700 0.351 0.000 0.961 279 D N 0.292 120.744 120.400 0.086 0.000 2.414 279 D HA 0.027 4.666 4.640 -0.000 0.000 0.259 279 D C 1.423 177.757 176.300 0.055 0.000 1.269 279 D CA -0.339 53.695 54.000 0.056 0.000 1.028 279 D CB 0.285 41.104 40.800 0.032 0.000 1.093 279 D HN 0.476 nan 8.370 nan 0.000 0.545 280 E N -0.380 119.841 120.200 0.036 0.000 2.160 280 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 280 E C 1.420 178.032 176.600 0.020 0.000 0.991 280 E CA 1.123 57.542 56.400 0.032 0.000 0.810 280 E CB 0.195 29.908 29.700 0.021 0.000 0.742 280 E HN 0.092 nan 8.360 nan 0.000 0.466 281 K N 0.454 120.854 120.400 0.000 0.000 2.116 281 K HA 0.014 4.334 4.320 -0.000 0.000 0.203 281 K C 1.674 178.242 176.600 -0.053 0.000 1.052 281 K CA 1.323 57.593 56.287 -0.028 0.000 0.952 281 K CB -0.354 32.120 32.500 -0.043 0.000 0.729 281 K HN 0.131 nan 8.250 nan 0.000 0.446 282 A N 0.899 123.693 122.820 -0.044 0.000 1.872 282 A HA -0.102 4.218 4.320 -0.000 0.000 0.214 282 A C 2.233 179.802 177.584 -0.025 0.000 1.187 282 A CA 1.641 53.616 52.037 -0.103 0.000 0.614 282 A CB -0.632 18.347 19.000 -0.035 0.000 0.826 282 A HN 0.406 nan 8.150 nan 0.000 0.442 283 R N 0.006 120.588 120.500 0.137 0.000 2.103 283 R HA -0.225 4.115 4.340 -0.000 0.000 0.242 283 R C 2.112 178.504 176.300 0.155 0.000 1.142 283 R CA 2.037 58.279 56.100 0.237 0.000 0.960 283 R CB -0.340 30.056 30.300 0.161 0.000 0.858 283 R HN 0.704 nan 8.270 nan 0.000 0.439 284 E N 0.199 120.436 120.200 0.061 0.000 2.077 284 E HA -0.204 4.146 4.350 -0.000 0.000 0.193 284 E C 1.996 178.602 176.600 0.009 0.000 0.989 284 E CA 1.433 57.852 56.400 0.031 0.000 0.800 284 E CB -0.064 29.636 29.700 -0.001 0.000 0.746 284 E HN 0.433 nan 8.360 nan 0.000 0.452 285 L N -0.659 120.523 121.223 -0.067 0.000 2.056 285 L HA -0.156 4.184 4.340 -0.000 0.000 0.207 285 L C 2.300 179.117 176.870 -0.089 0.000 1.078 285 L CA 1.182 55.932 54.840 -0.149 0.000 0.749 285 L CB -0.520 41.350 42.059 -0.314 0.000 0.901 285 L HN 0.335 nan 8.230 nan 0.000 0.433 286 W N 0.166 121.471 121.300 0.008 0.000 2.318 286 W HA -0.275 4.385 4.660 0.000 0.000 0.313 286 W C 2.825 179.356 176.519 0.021 0.000 1.221 286 W CA 0.553 57.913 57.345 0.024 0.000 1.266 286 W CB -0.292 29.190 29.460 0.036 0.000 1.150 286 W HN 0.122 nan 8.180 nan 0.000 0.496 287 Q N 0.443 120.385 119.800 0.238 0.000 2.062 287 Q HA -0.275 4.065 4.340 -0.000 0.000 0.209 287 Q C 2.098 178.159 176.000 0.101 0.000 0.996 287 Q CA 2.268 58.156 55.803 0.141 0.000 0.859 287 Q CB -0.774 28.021 28.738 0.095 0.000 0.920 287 Q HN 0.419 nan 8.270 nan 0.000 0.415 288 Q N -0.784 119.055 119.800 0.065 0.000 2.061 288 Q HA -0.185 4.155 4.340 -0.000 0.000 0.204 288 Q C 1.958 177.989 176.000 0.052 0.000 0.984 288 Q CA 1.272 57.096 55.803 0.036 0.000 0.846 288 Q CB -0.282 28.455 28.738 -0.001 0.000 0.902 288 Q HN 0.268 nan 8.270 nan 0.000 0.421 289 L N 0.585 121.853 121.223 0.074 0.000 2.093 289 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 289 L C 2.161 179.105 176.870 0.124 0.000 1.085 289 L CA 1.825 56.723 54.840 0.097 0.000 0.755 289 L CB -0.823 41.318 42.059 0.136 0.000 0.904 289 L HN 0.137 nan 8.230 nan 0.000 0.435 290 A N -0.909 122.004 122.820 0.155 0.000 1.972 290 A HA -0.062 4.258 4.320 -0.000 0.000 0.219 290 A C 2.370 180.013 177.584 0.098 0.000 1.169 290 A CA 1.636 53.753 52.037 0.133 0.000 0.635 290 A CB -0.827 18.251 19.000 0.130 0.000 0.810 290 A HN 0.497 nan 8.150 nan 0.000 0.446 291 A N -0.627 122.241 122.820 0.080 0.000 1.975 291 A HA 0.407 4.726 4.320 -0.000 0.000 0.215 291 A C 2.387 180.002 177.584 0.052 0.000 1.170 291 A CA 1.375 53.448 52.037 0.060 0.000 0.656 291 A CB -0.704 18.325 19.000 0.048 0.000 0.821 291 A HN 0.893 nan 8.150 nan 0.000 0.449 292 A N -0.453 122.397 122.820 0.049 0.000 1.930 292 A HA -0.032 4.288 4.320 -0.000 0.000 0.217 292 A C 1.369 178.979 177.584 0.043 0.000 1.175 292 A CA 1.178 53.237 52.037 0.036 0.000 0.627 292 A CB -0.128 18.887 19.000 0.025 0.000 0.815 292 A HN 0.329 nan 8.150 nan 0.000 0.443 293 E N -0.169 120.064 120.200 0.056 0.000 2.542 293 E HA 0.410 4.759 4.350 -0.000 0.000 0.224 293 E C 1.177 177.848 176.600 0.117 0.000 1.110 293 E CA 0.418 56.858 56.400 0.067 0.000 1.350 293 E CB 0.199 29.913 29.700 0.023 0.000 1.302 293 E HN 0.513 nan 8.360 nan 0.000 0.435 294 A N 1.098 123.974 122.820 0.094 0.000 1.972 294 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 294 A C 1.965 179.608 177.584 0.099 0.000 1.169 294 A CA 1.431 53.523 52.037 0.092 0.000 0.635 294 A CB -0.103 18.935 19.000 0.063 0.000 0.810 294 A HN 0.238 nan 8.150 nan 0.000 0.446 295 S N -1.193 114.569 115.700 0.103 0.000 2.677 295 S HA 0.373 4.843 4.470 -0.000 0.000 0.246 295 S C -0.208 174.473 174.600 0.135 0.000 1.005 295 S CA -0.590 57.663 58.200 0.089 0.000 1.062 295 S CB -0.765 62.473 63.200 0.063 0.000 0.778 295 S HN 0.345 nan 8.310 nan 0.000 0.461 296 F N 2.585 122.538 119.950 0.004 0.000 2.404 296 F HA 0.554 5.080 4.527 -0.000 0.000 0.354 296 F C -0.587 175.203 175.800 -0.016 0.000 1.122 296 F CA -1.311 56.687 58.000 -0.004 0.000 1.080 296 F CB 1.149 40.150 39.000 0.002 0.000 1.131 296 F HN 0.065 nan 8.300 nan 0.000 0.471 297 D N 8.872 128.853 120.400 -0.698 0.000 2.473 297 D HA 0.337 4.977 4.640 -0.000 0.000 0.226 297 D C -1.714 174.013 176.300 -0.956 0.000 1.089 297 D CA -2.428 51.191 54.000 -0.635 0.000 0.883 297 D CB 1.526 42.139 40.800 -0.311 0.000 1.029 297 D HN 0.304 nan 8.370 nan 0.000 0.517 298 P HA -0.039 nan 4.420 nan 0.000 0.220 298 P C 0.518 177.536 177.300 -0.469 0.000 1.152 298 P CA 0.365 63.053 63.100 -0.687 0.000 0.812 298 P CB 0.467 31.971 31.700 -0.328 0.000 0.792 299 R N 0.153 120.389 120.500 -0.440 0.000 3.782 299 R HA 0.178 4.518 4.340 -0.000 0.000 0.291 299 R C 1.880 177.987 176.300 -0.322 0.000 1.539 299 R CA -0.186 55.616 56.100 -0.497 0.000 1.345 299 R CB -0.149 29.890 30.300 -0.435 0.000 1.408 299 R HN 0.088 nan 8.270 nan 0.000 0.654 300 K N 0.300 120.522 120.400 -0.297 0.000 1.985 300 K HA -0.162 4.158 4.320 -0.000 0.000 0.210 300 K C 1.788 178.324 176.600 -0.108 0.000 1.047 300 K CA 2.191 58.371 56.287 -0.177 0.000 0.932 300 K CB -0.018 32.379 32.500 -0.171 0.000 0.716 300 K HN 0.316 nan 8.250 nan 0.000 0.439 301 T N -0.877 113.588 114.554 -0.148 0.000 2.680 301 T HA -0.203 4.147 4.350 -0.000 0.000 0.268 301 T C 0.996 175.775 174.700 0.132 0.000 1.033 301 T CA 1.105 63.178 62.100 -0.046 0.000 1.152 301 T CB -0.518 68.293 68.868 -0.094 0.000 0.859 301 T HN 0.206 nan 8.240 nan 0.000 0.452 302 W N 0.000 121.276 121.300 -0.040 0.000 2.388 302 W HA 0.000 4.660 4.660 -0.000 0.000 0.303 302 W CA 0.000 57.325 57.345 -0.034 0.000 1.226 302 W CB 0.000 29.439 29.460 -0.035 0.000 1.126 302 W HN 0.000 nan 8.180 nan 0.000 0.535