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 3eo5_1_A DATA FIRST_RESID 192 DATA SEQUENCE MGRNRIKKVT ERLPLPPNAR RVEDPEMNMS REVVEDPGVP GTQDVTFAVA DATA SEQUENCE EVNGVETGRL PVANVVVTPA HEAVVRVGTK PGTEVPPVIX XSIWDAIAGc DATA SEQUENCE EAGGNWAINT GNGYYGGVQF DQGTWEANGG LRYAPRADLA TREEQIAVAE DATA SEQUENCE VTRLRQGWGA WPVcAARAGA R 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 192 M HA 0.000 nan 4.480 nan 0.000 0.227 192 M C 0.000 176.301 176.300 0.002 0.000 1.140 192 M CA 0.000 55.301 55.300 0.002 0.000 0.988 192 M CB 0.000 32.601 32.600 0.002 0.000 1.302 193 G N 1.570 110.371 108.800 0.002 0.000 2.828 193 G HA2 -0.085 3.875 3.960 0.001 0.000 0.463 193 G HA3 -0.085 3.875 3.960 0.001 0.000 0.463 193 G C -1.313 173.589 174.900 0.003 0.000 1.394 193 G CA -0.268 44.834 45.100 0.002 0.000 0.862 193 G HN 0.856 nan 8.290 nan 0.000 0.540 194 R N 0.390 120.891 120.500 0.003 0.000 2.590 194 R HA 0.138 4.478 4.340 0.001 0.000 0.274 194 R C 0.442 176.745 176.300 0.004 0.000 1.061 194 R CA -0.597 55.505 56.100 0.003 0.000 1.081 194 R CB 0.302 30.604 30.300 0.003 0.000 0.984 194 R HN 0.534 nan 8.270 nan 0.000 0.448 195 N N 2.697 121.400 118.700 0.005 0.000 2.470 195 N HA -0.033 4.708 4.740 0.001 0.000 0.268 195 N C 1.111 176.624 175.510 0.006 0.000 1.136 195 N CA -0.002 53.051 53.050 0.006 0.000 0.961 195 N CB 0.855 39.347 38.487 0.007 0.000 1.067 195 N HN 0.526 nan 8.380 nan 0.000 0.468 196 R N 3.488 123.992 120.500 0.006 0.000 2.235 196 R HA 0.092 4.432 4.340 0.001 0.000 0.213 196 R C 0.164 176.469 176.300 0.008 0.000 1.059 196 R CA 0.697 56.801 56.100 0.006 0.000 0.997 196 R CB -0.113 30.190 30.300 0.004 0.000 0.884 196 R HN 0.443 nan 8.270 nan 0.000 0.462 197 I N 2.244 122.821 120.570 0.011 0.000 2.331 197 I HA 0.274 4.445 4.170 0.001 0.000 0.292 197 I C -0.101 176.027 176.117 0.019 0.000 0.998 197 I CA -0.604 60.706 61.300 0.017 0.000 1.267 197 I CB 1.505 39.516 38.000 0.019 0.000 1.386 197 I HN 0.036 nan 8.210 nan 0.000 0.476 198 K N 5.504 125.919 120.400 0.024 0.000 2.395 198 K HA 0.542 4.862 4.320 0.001 0.000 0.247 198 K C -0.977 175.649 176.600 0.042 0.000 0.973 198 K CA -1.149 55.154 56.287 0.027 0.000 0.828 198 K CB 2.644 35.157 32.500 0.022 0.000 1.272 198 K HN 0.409 nan 8.250 nan 0.000 0.439 199 K N 1.396 121.821 120.400 0.042 0.000 2.234 199 K HA 0.382 4.703 4.320 0.001 0.000 0.282 199 K C -0.853 175.787 176.600 0.067 0.000 1.039 199 K CA -0.478 55.843 56.287 0.056 0.000 0.928 199 K CB 1.301 33.824 32.500 0.037 0.000 1.039 199 K HN 0.214 nan 8.250 nan 0.000 0.470 200 V N 2.549 122.529 119.914 0.109 0.000 2.638 200 V HA 0.234 4.354 4.120 0.001 0.000 0.306 200 V C -0.488 175.712 176.094 0.176 0.000 1.052 200 V CA -0.831 61.542 62.300 0.121 0.000 0.885 200 V CB 2.223 34.111 31.823 0.108 0.000 0.999 200 V HN 0.758 nan 8.190 nan 0.000 0.424 201 T N 4.615 119.241 114.554 0.120 0.000 2.794 201 T HA 0.558 4.908 4.350 0.001 0.000 0.280 201 T C -0.542 174.235 174.700 0.129 0.000 0.987 201 T CA -0.435 61.729 62.100 0.106 0.000 0.993 201 T CB 1.049 69.943 68.868 0.043 0.000 0.939 201 T HN 0.727 nan 8.240 nan 0.000 0.449 202 E N 1.614 121.919 120.200 0.176 0.000 2.266 202 E HA 0.390 4.740 4.350 0.001 0.000 0.268 202 E C -0.551 176.117 176.600 0.113 0.000 0.879 202 E CA -0.902 55.596 56.400 0.164 0.000 0.762 202 E CB 2.412 32.267 29.700 0.258 0.000 1.199 202 E HN 0.329 nan 8.360 nan 0.000 0.422 203 R N 3.523 124.068 120.500 0.075 0.000 2.202 203 R HA 0.379 4.720 4.340 0.001 0.000 0.334 203 R C -1.067 175.269 176.300 0.059 0.000 1.036 203 R CA -0.040 56.092 56.100 0.052 0.000 0.878 203 R CB 0.192 30.512 30.300 0.035 0.000 1.067 203 R HN 0.431 nan 8.270 nan 0.000 0.457 204 L N 5.974 127.232 121.223 0.058 0.000 2.333 204 L HA 0.629 4.970 4.340 0.001 0.000 0.263 204 L C -2.056 174.838 176.870 0.040 0.000 1.014 204 L CA -2.738 52.139 54.840 0.062 0.000 0.820 204 L CB 2.378 44.495 42.059 0.096 0.000 1.352 204 L HN 0.584 nan 8.230 nan 0.000 0.421 205 P HA 0.032 nan 4.420 nan 0.000 0.268 205 P C -1.075 176.240 177.300 0.024 0.000 1.208 205 P CA -0.000 63.117 63.100 0.028 0.000 0.777 205 P CB 1.026 32.743 31.700 0.028 0.000 0.875 206 L N 4.340 125.573 121.223 0.015 0.000 2.295 206 L HA 0.365 4.705 4.340 0.001 0.000 0.281 206 L C -2.192 174.684 176.870 0.010 0.000 1.018 206 L CA -2.421 52.423 54.840 0.008 0.000 0.841 206 L CB 2.130 44.186 42.059 -0.004 0.000 1.218 206 L HN 0.191 nan 8.230 nan 0.000 0.424 207 P HA 0.267 nan 4.420 nan 0.000 0.275 207 P C -2.625 174.683 177.300 0.012 0.000 1.228 207 P CA -1.526 61.583 63.100 0.015 0.000 0.786 207 P CB 0.014 31.723 31.700 0.016 0.000 0.927 208 P HA 0.116 nan 4.420 nan 0.000 0.271 208 P C 0.098 177.406 177.300 0.013 0.000 1.216 208 P CA 0.157 63.268 63.100 0.019 0.000 0.776 208 P CB 0.248 31.968 31.700 0.033 0.000 0.881 209 N N 0.916 119.621 118.700 0.008 0.000 2.479 209 N HA 0.221 4.961 4.740 0.001 0.000 0.257 209 N C -0.164 175.353 175.510 0.012 0.000 1.232 209 N CA 0.131 53.185 53.050 0.007 0.000 0.920 209 N CB 0.585 39.073 38.487 0.003 0.000 1.105 209 N HN 0.386 nan 8.380 nan 0.000 0.444 210 A N 2.287 125.113 122.820 0.011 0.000 2.260 210 A HA 0.315 4.635 4.320 0.001 0.000 0.314 210 A C 0.283 177.874 177.584 0.010 0.000 1.257 210 A CA -0.744 51.300 52.037 0.012 0.000 0.871 210 A CB 0.288 19.294 19.000 0.011 0.000 1.166 210 A HN 0.745 nan 8.150 nan 0.000 0.522 211 R N 2.849 123.357 120.500 0.012 0.000 2.254 211 R HA 0.519 4.859 4.340 0.001 0.000 0.318 211 R C -0.813 175.493 176.300 0.009 0.000 1.031 211 R CA -0.431 55.675 56.100 0.010 0.000 0.905 211 R CB 0.838 31.145 30.300 0.011 0.000 1.050 211 R HN 0.663 nan 8.270 nan 0.000 0.456 212 R N 2.628 123.132 120.500 0.008 0.000 2.265 212 R HA 0.319 4.659 4.340 0.001 0.000 0.314 212 R C -0.823 175.481 176.300 0.007 0.000 1.053 212 R CA -0.722 55.382 56.100 0.007 0.000 0.931 212 R CB 1.800 32.104 30.300 0.006 0.000 1.024 212 R HN 0.364 nan 8.270 nan 0.000 0.457 213 V N 3.377 123.295 119.914 0.007 0.000 2.444 213 V HA 0.140 4.260 4.120 0.001 0.000 0.294 213 V C 0.058 176.156 176.094 0.007 0.000 1.022 213 V CA -0.827 61.477 62.300 0.007 0.000 0.850 213 V CB 1.600 33.427 31.823 0.007 0.000 0.992 213 V HN 0.744 nan 8.190 nan 0.000 0.426 214 E N 3.047 123.251 120.200 0.006 0.000 2.392 214 E HA 0.156 4.506 4.350 0.001 0.000 0.264 214 E C -0.686 175.918 176.600 0.006 0.000 1.024 214 E CA 0.080 56.484 56.400 0.006 0.000 0.903 214 E CB 0.771 30.474 29.700 0.005 0.000 0.963 214 E HN 0.584 nan 8.360 nan 0.000 0.432 215 D N 3.728 124.132 120.400 0.008 0.000 2.421 215 D HA 0.142 4.782 4.640 0.001 0.000 0.254 215 D C -2.031 174.274 176.300 0.009 0.000 1.238 215 D CA -2.341 51.664 54.000 0.008 0.000 0.919 215 D CB 1.303 42.108 40.800 0.009 0.000 1.152 215 D HN 0.096 nan 8.370 nan 0.000 0.552 216 P HA -0.015 nan 4.420 nan 0.000 0.234 216 P C 0.477 177.781 177.300 0.006 0.000 1.167 216 P CA 0.591 63.695 63.100 0.006 0.000 0.763 216 P CB 0.529 32.231 31.700 0.003 0.000 0.835 217 E N -1.158 119.046 120.200 0.008 0.000 2.474 217 E HA 0.132 4.483 4.350 0.001 0.000 0.194 217 E C 0.868 177.477 176.600 0.016 0.000 1.041 217 E CA -0.079 56.327 56.400 0.009 0.000 0.874 217 E CB 0.106 29.811 29.700 0.008 0.000 0.914 217 E HN 0.264 nan 8.360 nan 0.000 0.498 218 M N 1.382 120.993 119.600 0.018 0.000 2.404 218 M HA 0.245 4.726 4.480 0.001 0.000 0.338 218 M C -0.867 175.453 176.300 0.032 0.000 1.150 218 M CA -0.777 54.538 55.300 0.025 0.000 1.016 218 M CB 1.107 33.719 32.600 0.020 0.000 1.672 218 M HN -0.241 nan 8.290 nan 0.000 0.448 219 N N 3.380 122.108 118.700 0.047 0.000 2.395 219 N HA 0.038 4.778 4.740 0.001 0.000 0.246 219 N C 0.591 176.130 175.510 0.047 0.000 1.246 219 N CA 0.464 53.554 53.050 0.067 0.000 0.879 219 N CB 0.449 38.995 38.487 0.098 0.000 1.098 219 N HN 0.763 nan 8.380 nan 0.000 0.444 220 M N 0.276 119.907 119.600 0.052 0.000 2.358 220 M HA -0.156 4.324 4.480 0.001 0.000 0.264 220 M C 1.690 178.000 176.300 0.015 0.000 1.064 220 M CA 0.964 56.283 55.300 0.031 0.000 1.093 220 M CB -0.252 32.369 32.600 0.035 0.000 1.401 220 M HN 0.629 nan 8.290 nan 0.000 0.440 221 S N -0.196 115.510 115.700 0.011 0.000 2.507 221 S HA 0.033 4.503 4.470 0.001 0.000 0.235 221 S C 0.859 175.451 174.600 -0.014 0.000 0.988 221 S CA 0.255 58.442 58.200 -0.021 0.000 0.944 221 S CB -0.090 63.077 63.200 -0.054 0.000 0.762 221 S HN 0.293 nan 8.310 nan 0.000 0.526 222 R N 1.373 121.875 120.500 0.003 0.000 2.604 222 R HA 0.638 4.978 4.340 0.001 0.000 0.287 222 R C -0.564 175.739 176.300 0.005 0.000 0.970 222 R CA -0.311 55.791 56.100 0.004 0.000 0.946 222 R CB 1.174 31.483 30.300 0.014 0.000 1.127 222 R HN 0.526 nan 8.270 nan 0.000 0.473 223 E N 1.278 121.480 120.200 0.004 0.000 2.308 223 E HA 0.419 4.769 4.350 0.001 0.000 0.275 223 E C -1.631 174.974 176.600 0.007 0.000 0.890 223 E CA -0.665 55.738 56.400 0.005 0.000 0.754 223 E CB 2.193 31.894 29.700 0.003 0.000 1.207 223 E HN 0.195 nan 8.360 nan 0.000 0.426 224 V N 3.899 123.818 119.914 0.009 0.000 2.789 224 V HA 0.321 4.441 4.120 0.001 0.000 0.311 224 V C -0.602 175.497 176.094 0.010 0.000 1.073 224 V CA -0.817 61.489 62.300 0.010 0.000 0.921 224 V CB 2.198 34.027 31.823 0.011 0.000 1.009 224 V HN 0.603 nan 8.190 nan 0.000 0.426 225 V N 4.108 124.028 119.914 0.010 0.000 2.356 225 V HA 0.185 4.305 4.120 0.001 0.000 0.258 225 V C 1.160 177.260 176.094 0.010 0.000 1.065 225 V CA 0.234 62.540 62.300 0.011 0.000 0.935 225 V CB 0.739 32.569 31.823 0.011 0.000 1.061 225 V HN 1.056 nan 8.190 nan 0.000 0.484 226 E N 3.159 123.365 120.200 0.010 0.000 2.112 226 E HA -0.095 4.255 4.350 0.001 0.000 0.190 226 E C 0.430 177.034 176.600 0.008 0.000 0.979 226 E CA 0.747 57.152 56.400 0.009 0.000 0.814 226 E CB 0.425 30.130 29.700 0.008 0.000 0.762 226 E HN 0.740 nan 8.360 nan 0.000 0.460 227 D N -0.969 119.436 120.400 0.010 0.000 2.855 227 D HA 0.113 4.753 4.640 0.001 0.000 0.241 227 D C -2.198 174.110 176.300 0.014 0.000 1.277 227 D CA -2.098 51.908 54.000 0.010 0.000 0.918 227 D CB 2.018 42.824 40.800 0.010 0.000 1.462 227 D HN -0.127 nan 8.370 nan 0.000 0.559 228 P HA 0.121 nan 4.420 nan 0.000 0.237 228 P C 0.877 178.193 177.300 0.026 0.000 1.178 228 P CA 0.724 63.835 63.100 0.018 0.000 0.766 228 P CB 0.234 31.943 31.700 0.015 0.000 0.876 229 G N -0.282 108.536 108.800 0.030 0.000 2.641 229 G HA2 -0.206 3.755 3.960 0.001 0.000 0.254 229 G HA3 -0.206 3.755 3.960 0.001 0.000 0.254 229 G C -0.830 174.105 174.900 0.059 0.000 1.315 229 G CA -0.132 44.999 45.100 0.053 0.000 0.907 229 G HN 0.197 nan 8.290 nan 0.000 0.572 230 V N 1.710 121.688 119.914 0.108 0.000 2.482 230 V HA 0.505 4.625 4.120 0.001 0.000 0.295 230 V C -2.104 174.053 176.094 0.105 0.000 1.026 230 V CA -1.028 61.339 62.300 0.111 0.000 0.856 230 V CB 2.207 34.128 31.823 0.164 0.000 1.001 230 V HN 0.685 nan 8.190 nan 0.000 0.424 231 P HA 0.205 nan 4.420 nan 0.000 0.267 231 P C 0.406 177.731 177.300 0.043 0.000 1.200 231 P CA 0.544 63.671 63.100 0.045 0.000 0.772 231 P CB 0.740 32.461 31.700 0.035 0.000 0.855 232 G N 1.220 110.031 108.800 0.018 0.000 2.606 232 G HA2 0.647 4.607 3.960 0.001 0.000 0.262 232 G HA3 0.647 4.607 3.960 0.001 0.000 0.262 232 G C -0.790 174.116 174.900 0.010 0.000 1.394 232 G CA -0.405 44.698 45.100 0.004 0.000 1.044 232 G HN 0.561 nan 8.290 nan 0.000 0.553 233 T N -2.340 112.216 114.554 0.003 0.000 2.909 233 T HA 0.667 5.017 4.350 0.001 0.000 0.299 233 T C -0.813 173.887 174.700 -0.000 0.000 1.073 233 T CA -0.742 61.362 62.100 0.008 0.000 0.999 233 T CB 1.987 70.862 68.868 0.012 0.000 1.098 233 T HN 0.897 nan 8.240 nan 0.000 0.477 234 Q N 0.574 120.376 119.800 0.003 0.000 2.416 234 Q HA 0.604 4.944 4.340 0.001 0.000 0.281 234 Q C -1.962 174.035 176.000 -0.004 0.000 1.067 234 Q CA -1.028 54.771 55.803 -0.008 0.000 0.809 234 Q CB 1.896 30.624 28.738 -0.016 0.000 1.418 234 Q HN 0.445 nan 8.270 nan 0.000 0.411 235 D N 1.737 122.127 120.400 -0.017 0.000 2.317 235 D HA 0.370 5.010 4.640 0.001 0.000 0.234 235 D C -0.914 175.350 176.300 -0.061 0.000 1.112 235 D CA -0.216 53.774 54.000 -0.017 0.000 0.840 235 D CB 1.887 42.678 40.800 -0.015 0.000 1.078 235 D HN 0.326 nan 8.370 nan 0.000 0.486 236 V N 2.796 122.661 119.914 -0.082 0.000 2.398 236 V HA 0.311 4.431 4.120 0.001 0.000 0.286 236 V C 0.524 176.421 176.094 -0.328 0.000 1.026 236 V CA -0.580 61.560 62.300 -0.267 0.000 0.868 236 V CB 1.820 33.408 31.823 -0.391 0.000 0.982 236 V HN 0.430 nan 8.190 nan 0.000 0.443 237 T N 6.019 120.372 114.554 -0.335 0.000 2.767 237 T HA 0.633 4.983 4.350 0.001 0.000 0.288 237 T C -0.587 173.909 174.700 -0.339 0.000 0.963 237 T CA 0.108 62.086 62.100 -0.204 0.000 1.019 237 T CB 0.267 69.075 68.868 -0.100 0.000 0.923 237 T HN 0.316 nan 8.240 nan 0.000 0.468 238 F N 1.311 121.261 119.950 0.000 0.000 2.522 238 F HA 0.644 5.171 4.527 0.000 0.000 0.324 238 F C 0.494 176.294 175.800 0.000 0.000 1.077 238 F CA -1.253 56.747 58.000 0.000 0.000 0.944 238 F CB 1.336 40.336 39.000 0.001 0.000 1.175 238 F HN 0.566 nan 8.300 nan 0.000 0.468 239 A N 2.291 125.226 122.820 0.192 0.000 2.289 239 A HA 0.709 5.030 4.320 0.001 0.000 0.298 239 A C -1.014 176.642 177.584 0.119 0.000 1.208 239 A CA -0.494 51.615 52.037 0.120 0.000 0.845 239 A CB 0.462 19.506 19.000 0.073 0.000 1.125 239 A HN 0.552 nan 8.150 nan 0.000 0.517 240 V N 2.056 122.016 119.914 0.076 0.000 2.487 240 V HA 0.658 4.778 4.120 0.001 0.000 0.298 240 V C 0.392 176.497 176.094 0.019 0.000 1.028 240 V CA -0.360 61.961 62.300 0.034 0.000 0.860 240 V CB 1.540 33.368 31.823 0.009 0.000 0.991 240 V HN 1.168 nan 8.190 nan 0.000 0.427 241 A N 4.318 127.144 122.820 0.009 0.000 2.305 241 A HA 0.876 5.197 4.320 0.001 0.000 0.322 241 A C -0.366 177.215 177.584 -0.004 0.000 1.187 241 A CA -0.468 51.572 52.037 0.005 0.000 0.825 241 A CB 0.820 19.824 19.000 0.007 0.000 1.164 241 A HN 0.853 nan 8.150 nan 0.000 0.498 242 E N 0.655 120.853 120.200 -0.003 0.000 2.308 242 E HA 0.552 4.903 4.350 0.001 0.000 0.275 242 E C -1.751 174.847 176.600 -0.004 0.000 0.890 242 E CA -0.599 55.797 56.400 -0.007 0.000 0.754 242 E CB 2.621 32.316 29.700 -0.008 0.000 1.207 242 E HN 0.380 nan 8.360 nan 0.000 0.426 243 V N 3.457 123.368 119.914 -0.005 0.000 2.623 243 V HA 0.276 4.397 4.120 0.001 0.000 0.304 243 V C -0.251 175.840 176.094 -0.005 0.000 1.054 243 V CA -0.960 61.338 62.300 -0.004 0.000 0.882 243 V CB 1.746 33.567 31.823 -0.003 0.000 1.002 243 V HN 0.803 nan 8.190 nan 0.000 0.424 244 N N 3.482 122.179 118.700 -0.004 0.000 2.754 244 N HA -0.191 4.550 4.740 0.001 0.000 0.248 244 N C 1.128 176.635 175.510 -0.006 0.000 1.093 244 N CA 1.584 54.632 53.050 -0.004 0.000 0.699 244 N CB -1.091 37.393 38.487 -0.004 0.000 1.016 244 N HN 1.676 nan 8.380 nan 0.000 0.552 245 G N -2.482 106.314 108.800 -0.006 0.000 2.166 245 G HA2 -0.319 3.641 3.960 0.001 0.000 0.260 245 G HA3 -0.319 3.641 3.960 0.001 0.000 0.260 245 G C -0.011 174.882 174.900 -0.011 0.000 0.986 245 G CA 0.577 45.672 45.100 -0.008 0.000 0.683 245 G HN 0.595 nan 8.290 nan 0.000 0.527 246 V N 0.240 120.147 119.914 -0.012 0.000 2.448 246 V HA 0.475 4.596 4.120 0.001 0.000 0.295 246 V C 0.484 176.567 176.094 -0.017 0.000 1.025 246 V CA -0.985 61.306 62.300 -0.015 0.000 0.859 246 V CB 1.890 33.705 31.823 -0.013 0.000 0.988 246 V HN 0.416 nan 8.190 nan 0.000 0.431 247 E N 2.476 122.661 120.200 -0.025 0.000 2.417 247 E HA 0.072 4.423 4.350 0.001 0.000 0.261 247 E C 0.887 177.473 176.600 -0.024 0.000 1.000 247 E CA 0.501 56.883 56.400 -0.029 0.000 0.919 247 E CB 0.928 30.599 29.700 -0.047 0.000 0.955 247 E HN 0.922 nan 8.360 nan 0.000 0.455 248 T N 0.730 115.274 114.554 -0.017 0.000 3.001 248 T HA 0.382 4.732 4.350 0.001 0.000 0.251 248 T C 0.516 175.210 174.700 -0.010 0.000 1.040 248 T CA 0.059 62.152 62.100 -0.012 0.000 0.985 248 T CB 0.766 69.630 68.868 -0.006 0.000 1.011 248 T HN 0.425 nan 8.240 nan 0.000 0.509 249 G N 0.966 109.758 108.800 -0.012 0.000 2.556 249 G HA2 0.558 4.518 3.960 0.001 0.000 0.294 249 G HA3 0.558 4.518 3.960 0.001 0.000 0.294 249 G C -1.949 172.947 174.900 -0.006 0.000 1.516 249 G CA -1.162 43.935 45.100 -0.005 0.000 0.824 249 G HN 0.520 nan 8.290 nan 0.000 0.535 250 R N 0.800 121.303 120.500 0.004 0.000 2.668 250 R HA 0.791 5.131 4.340 0.001 0.000 0.272 250 R C -2.241 174.127 176.300 0.113 0.000 1.019 250 R CA -1.014 55.106 56.100 0.034 0.000 0.894 250 R CB 2.102 32.347 30.300 -0.091 0.000 1.228 250 R HN 0.640 nan 8.270 nan 0.000 0.460 251 L N 4.101 125.444 121.223 0.200 0.000 2.476 251 L HA 0.526 4.866 4.340 0.001 0.000 0.269 251 L C -2.604 174.403 176.870 0.228 0.000 0.965 251 L CA -1.967 52.985 54.840 0.187 0.000 0.845 251 L CB 2.875 44.990 42.059 0.094 0.000 1.259 251 L HN 0.676 nan 8.230 nan 0.000 0.403 252 P HA 0.028 nan 4.420 nan 0.000 0.267 252 P C 0.431 177.663 177.300 -0.114 0.000 1.205 252 P CA 0.028 63.013 63.100 -0.192 0.000 0.765 252 P CB 1.172 32.736 31.700 -0.226 0.000 0.828 253 V N -0.031 119.793 119.914 -0.151 0.000 3.612 253 V HA 0.675 4.795 4.120 0.001 0.000 0.268 253 V C 0.448 176.485 176.094 -0.095 0.000 1.365 253 V CA 0.460 62.711 62.300 -0.082 0.000 1.044 253 V CB -0.146 31.654 31.823 -0.038 0.000 0.820 253 V HN 0.656 nan 8.190 nan 0.000 0.444 254 A N 1.602 124.334 122.820 -0.147 0.000 2.608 254 A HA 0.772 5.093 4.320 0.001 0.000 0.292 254 A C -1.378 176.110 177.584 -0.160 0.000 1.066 254 A CA -0.149 51.815 52.037 -0.121 0.000 0.676 254 A CB 1.386 20.335 19.000 -0.085 0.000 1.277 254 A HN 0.640 nan 8.150 nan 0.000 0.413 255 N N -0.103 118.528 118.700 -0.115 0.000 2.405 255 N HA 0.591 5.331 4.740 0.001 0.000 0.274 255 N C -2.222 173.246 175.510 -0.069 0.000 1.170 255 N CA -0.491 52.494 53.050 -0.109 0.000 0.848 255 N CB 2.158 40.576 38.487 -0.114 0.000 1.629 255 N HN 1.032 nan 8.380 nan 0.000 0.481 256 V N 1.103 120.982 119.914 -0.057 0.000 2.733 256 V HA 0.347 4.467 4.120 0.001 0.000 0.306 256 V C -0.683 175.391 176.094 -0.033 0.000 1.084 256 V CA -0.632 61.644 62.300 -0.040 0.000 0.905 256 V CB 1.926 33.730 31.823 -0.033 0.000 1.010 256 V HN 0.574 nan 8.190 nan 0.000 0.424 257 V N 7.497 127.393 119.914 -0.030 0.000 2.599 257 V HA 0.107 4.227 4.120 0.001 0.000 0.300 257 V C 1.015 177.095 176.094 -0.022 0.000 1.034 257 V CA 0.660 62.944 62.300 -0.027 0.000 1.115 257 V CB 1.077 32.882 31.823 -0.030 0.000 0.934 257 V HN 0.778 nan 8.190 nan 0.000 0.485 258 V N 3.409 123.313 119.914 -0.018 0.000 2.602 258 V HA 0.096 4.217 4.120 0.001 0.000 0.235 258 V C 0.866 176.951 176.094 -0.015 0.000 1.087 258 V CA 0.996 63.288 62.300 -0.013 0.000 1.117 258 V CB 0.301 32.121 31.823 -0.005 0.000 0.820 258 V HN 0.884 nan 8.190 nan 0.000 0.490 259 T N 2.454 116.998 114.554 -0.016 0.000 2.786 259 T HA 0.477 4.827 4.350 0.001 0.000 0.283 259 T C -2.723 171.949 174.700 -0.046 0.000 0.992 259 T CA -1.049 61.036 62.100 -0.024 0.000 0.954 259 T CB 1.907 70.772 68.868 -0.006 0.000 0.934 259 T HN 0.103 nan 8.240 nan 0.000 0.440 260 P HA 0.328 nan 4.420 nan 0.000 0.269 260 P C -0.668 176.540 177.300 -0.154 0.000 1.209 260 P CA -0.410 62.624 63.100 -0.110 0.000 0.776 260 P CB 0.410 32.028 31.700 -0.137 0.000 0.876 261 A N 2.791 125.542 122.820 -0.114 0.000 2.332 261 A HA 0.239 4.559 4.320 0.001 0.000 0.258 261 A C -0.033 177.441 177.584 -0.184 0.000 1.087 261 A CA -0.232 51.753 52.037 -0.087 0.000 0.802 261 A CB -0.130 18.858 19.000 -0.020 0.000 1.042 261 A HN 0.557 nan 8.150 nan 0.000 0.489 262 H N 1.213 120.285 119.070 0.003 0.000 2.527 262 H HA 0.164 4.720 4.556 0.001 0.000 0.321 262 H C 0.273 175.603 175.328 0.003 0.000 1.087 262 H CA -0.046 56.004 56.048 0.003 0.000 1.337 262 H CB 0.924 30.688 29.762 0.003 0.000 1.440 262 H HN 0.882 nan 8.280 nan 0.000 0.490 263 E N 2.073 122.328 120.200 0.092 0.000 2.437 263 E HA 0.334 4.684 4.350 0.001 0.000 0.263 263 E C -0.465 176.169 176.600 0.057 0.000 1.030 263 E CA -0.658 55.774 56.400 0.054 0.000 0.934 263 E CB 0.792 30.512 29.700 0.034 0.000 0.943 263 E HN 0.546 nan 8.360 nan 0.000 0.444 264 A N 2.900 125.743 122.820 0.039 0.000 2.257 264 A HA 0.485 4.805 4.320 0.001 0.000 0.289 264 A C -0.525 177.072 177.584 0.023 0.000 1.095 264 A CA -0.808 51.248 52.037 0.030 0.000 0.836 264 A CB 1.159 20.174 19.000 0.025 0.000 1.111 264 A HN 0.456 nan 8.150 nan 0.000 0.497 265 V N 1.136 121.061 119.914 0.019 0.000 2.483 265 V HA 0.496 4.616 4.120 0.001 0.000 0.297 265 V C -0.340 175.762 176.094 0.012 0.000 1.027 265 V CA -0.483 61.826 62.300 0.015 0.000 0.855 265 V CB 1.176 33.007 31.823 0.013 0.000 0.995 265 V HN 0.988 nan 8.190 nan 0.000 0.424 266 V N 2.831 122.752 119.914 0.011 0.000 2.459 266 V HA 0.680 4.800 4.120 0.001 0.000 0.295 266 V C -0.194 175.905 176.094 0.009 0.000 1.029 266 V CA -0.887 61.419 62.300 0.010 0.000 0.874 266 V CB 1.646 33.475 31.823 0.009 0.000 0.985 266 V HN 0.807 nan 8.190 nan 0.000 0.438 267 R N 3.078 123.583 120.500 0.009 0.000 2.254 267 R HA 0.694 5.034 4.340 0.001 0.000 0.318 267 R C -0.660 175.646 176.300 0.009 0.000 1.031 267 R CA -0.469 55.636 56.100 0.009 0.000 0.905 267 R CB 1.893 32.199 30.300 0.009 0.000 1.050 267 R HN 0.929 nan 8.270 nan 0.000 0.456 268 V N -0.311 119.608 119.914 0.008 0.000 2.495 268 V HA 0.644 4.765 4.120 0.001 0.000 0.298 268 V C 0.442 176.542 176.094 0.010 0.000 1.031 268 V CA -1.020 61.285 62.300 0.008 0.000 0.871 268 V CB 1.707 33.533 31.823 0.006 0.000 0.988 268 V HN 0.801 nan 8.190 nan 0.000 0.432 269 G N 2.396 111.203 108.800 0.012 0.000 2.378 269 G HA2 0.470 4.431 3.960 0.001 0.000 0.255 269 G HA3 0.470 4.431 3.960 0.001 0.000 0.255 269 G C 0.596 175.505 174.900 0.015 0.000 1.270 269 G CA 0.370 45.479 45.100 0.016 0.000 0.876 269 G HN 1.507 nan 8.290 nan 0.000 0.521 270 T N -1.096 113.467 114.554 0.014 0.000 3.275 270 T HA 0.249 4.599 4.350 0.001 0.000 0.298 270 T C 0.541 175.249 174.700 0.012 0.000 0.988 270 T CA -0.542 61.565 62.100 0.013 0.000 0.936 270 T CB 0.017 68.890 68.868 0.008 0.000 1.159 270 T HN 0.498 nan 8.240 nan 0.000 0.519 271 K N 2.976 123.386 120.400 0.016 0.000 2.437 271 K HA 0.143 4.463 4.320 0.001 0.000 0.277 271 K C -2.573 174.032 176.600 0.008 0.000 1.073 271 K CA -1.273 55.021 56.287 0.012 0.000 1.105 271 K CB 0.095 32.605 32.500 0.017 0.000 0.881 271 K HN 0.117 nan 8.250 nan 0.000 0.475 272 P HA -0.000 nan 4.420 nan 0.000 0.266 272 P C 0.254 177.543 177.300 -0.019 0.000 1.195 272 P CA 0.678 63.773 63.100 -0.008 0.000 0.768 272 P CB 0.810 32.502 31.700 -0.013 0.000 0.838 273 G N 1.965 110.753 108.800 -0.019 0.000 2.179 273 G HA2 -0.268 3.692 3.960 0.001 0.000 0.260 273 G HA3 -0.268 3.692 3.960 0.001 0.000 0.260 273 G C 0.694 175.569 174.900 -0.042 0.000 0.977 273 G CA 0.549 45.623 45.100 -0.043 0.000 0.641 273 G HN 0.665 nan 8.290 nan 0.000 0.533 274 T N -1.254 113.312 114.554 0.020 0.000 3.163 274 T HA 0.484 4.835 4.350 0.001 0.000 0.252 274 T C 0.565 175.394 174.700 0.215 0.000 1.056 274 T CA 0.522 62.698 62.100 0.127 0.000 0.947 274 T CB 0.439 69.389 68.868 0.136 0.000 1.016 274 T HN 0.385 nan 8.240 nan 0.000 0.554 275 E N 1.367 121.642 120.200 0.125 0.000 2.502 275 E HA 0.275 4.625 4.350 0.001 0.000 0.261 275 E C -0.595 176.101 176.600 0.160 0.000 0.974 275 E CA 0.188 56.649 56.400 0.101 0.000 0.936 275 E CB 0.617 30.351 29.700 0.056 0.000 0.926 275 E HN 0.225 nan 8.360 nan 0.000 0.459 276 V N 5.579 125.532 119.914 0.064 0.000 2.409 276 V HA 0.324 4.444 4.120 0.001 0.000 0.291 276 V C -1.853 174.234 176.094 -0.012 0.000 1.020 276 V CA -1.808 60.486 62.300 -0.011 0.000 0.848 276 V CB 1.236 32.966 31.823 -0.155 0.000 0.990 276 V HN 0.707 nan 8.190 nan 0.000 0.430 277 P HA 0.264 nan 4.420 nan 0.000 0.268 277 P C -2.659 174.630 177.300 -0.018 0.000 1.208 277 P CA -0.947 62.154 63.100 0.002 0.000 0.777 277 P CB -0.264 31.445 31.700 0.016 0.000 0.875 278 P HA 0.063 nan 4.420 nan 0.000 0.269 278 P C -0.442 176.862 177.300 0.005 0.000 1.209 278 P CA -0.142 62.955 63.100 -0.006 0.000 0.776 278 P CB 0.254 31.957 31.700 0.006 0.000 0.876 279 V N 4.199 124.115 119.914 0.003 0.000 2.508 279 V HA 0.059 4.180 4.120 0.001 0.000 0.281 279 V C 1.136 177.271 176.094 0.069 0.000 1.041 279 V CA 0.056 62.380 62.300 0.040 0.000 1.016 279 V CB -0.201 31.638 31.823 0.026 0.000 0.984 279 V HN 0.393 nan 8.190 nan 0.000 0.478 284 I N 1.031 121.521 120.570 -0.134 0.000 2.361 284 I HA -0.031 4.139 4.170 0.001 0.000 0.251 284 I C 1.808 177.728 176.117 -0.328 0.000 1.133 284 I CA 1.787 62.898 61.300 -0.316 0.000 1.413 284 I CB -0.039 37.661 38.000 -0.499 0.000 1.073 284 I HN 0.583 nan 8.210 nan 0.000 0.424 285 W N 1.096 122.420 121.300 0.040 0.000 2.402 285 W HA -0.161 4.500 4.660 0.000 0.000 0.286 285 W C 2.260 178.859 176.519 0.134 0.000 1.221 285 W CA 0.553 57.938 57.345 0.067 0.000 1.257 285 W CB -0.408 29.147 29.460 0.158 0.000 1.120 285 W HN 0.136 nan 8.180 nan 0.000 0.551 286 D N 0.190 120.798 120.400 0.347 0.000 2.144 286 D HA -0.121 4.519 4.640 0.001 0.000 0.200 286 D C 2.212 178.573 176.300 0.101 0.000 0.978 286 D CA 1.634 55.813 54.000 0.298 0.000 0.833 286 D CB -0.588 40.360 40.800 0.246 0.000 0.961 286 D HN 0.152 nan 8.370 nan 0.000 0.470 287 A N 1.061 123.893 122.820 0.019 0.000 1.873 287 A HA -0.123 4.197 4.320 0.001 0.000 0.215 287 A C 2.367 179.897 177.584 -0.089 0.000 1.186 287 A CA 0.781 52.785 52.037 -0.055 0.000 0.616 287 A CB -0.684 18.254 19.000 -0.104 0.000 0.823 287 A HN 0.148 nan 8.150 nan 0.000 0.442 288 I N -0.189 120.313 120.570 -0.113 0.000 2.226 288 I HA -0.298 3.873 4.170 0.001 0.000 0.245 288 I C 2.946 178.983 176.117 -0.134 0.000 1.100 288 I CA 1.147 62.361 61.300 -0.143 0.000 1.374 288 I CB -0.322 37.543 38.000 -0.223 0.000 1.057 288 I HN 0.364 nan 8.210 nan 0.000 0.413 289 A N 0.830 123.556 122.820 -0.156 0.000 1.969 289 A HA -0.094 4.227 4.320 0.001 0.000 0.218 289 A C 2.417 179.840 177.584 -0.268 0.000 1.169 289 A CA 1.708 53.526 52.037 -0.364 0.000 0.635 289 A CB -1.321 17.183 19.000 -0.826 0.000 0.810 289 A HN 0.471 nan 8.150 nan 0.000 0.445 290 G N -0.890 107.820 108.800 -0.151 0.000 2.459 290 G HA2 -0.341 3.620 3.960 0.001 0.000 0.217 290 G HA3 -0.341 3.620 3.960 0.001 0.000 0.217 290 G C 1.817 176.656 174.900 -0.101 0.000 1.183 290 G CA 1.298 46.336 45.100 -0.105 0.000 0.776 290 G HN 0.604 nan 8.290 nan 0.000 0.552 291 c N 0.209 118.751 118.600 -0.096 0.000 2.429 291 c HA 0.033 4.604 4.570 0.001 0.000 0.277 291 c C 2.784 176.824 174.090 -0.084 0.000 1.262 291 c CA 1.571 57.851 56.329 -0.082 0.000 1.733 291 c CB -0.678 41.786 42.510 -0.077 0.000 2.010 291 c HN 0.480 nan 8.230 nan 0.000 0.483 292 E N -0.046 120.094 120.200 -0.100 0.000 2.158 292 E HA 0.061 4.411 4.350 0.001 0.000 0.191 292 E C 1.634 178.166 176.600 -0.113 0.000 0.982 292 E CA 1.384 57.730 56.400 -0.091 0.000 0.823 292 E CB -0.101 29.560 29.700 -0.064 0.000 0.766 292 E HN 0.744 nan 8.360 nan 0.000 0.468 293 A N -0.883 121.847 122.820 -0.150 0.000 2.665 293 A HA 0.432 4.752 4.320 0.001 0.000 0.268 293 A C 1.151 178.648 177.584 -0.145 0.000 1.044 293 A CA 0.461 52.406 52.037 -0.153 0.000 0.993 293 A CB 0.318 19.191 19.000 -0.212 0.000 1.229 293 A HN 0.131 nan 8.150 nan 0.000 0.576 294 G N -0.307 108.417 108.800 -0.127 0.000 2.283 294 G HA2 0.122 4.083 3.960 0.001 0.000 0.280 294 G HA3 0.122 4.083 3.960 0.001 0.000 0.280 294 G C 1.657 176.493 174.900 -0.108 0.000 1.029 294 G CA 1.187 46.229 45.100 -0.096 0.000 0.840 294 G HN 2.248 nan 8.290 nan 0.000 0.505 295 G N -1.127 107.555 108.800 -0.196 0.000 2.148 295 G HA2 -0.291 3.669 3.960 0.001 0.000 0.254 295 G HA3 -0.291 3.669 3.960 0.001 0.000 0.254 295 G C 0.253 175.022 174.900 -0.218 0.000 0.981 295 G CA 0.796 45.769 45.100 -0.213 0.000 0.670 295 G HN 1.682 nan 8.290 nan 0.000 0.528 296 N N 0.259 118.828 118.700 -0.218 0.000 2.482 296 N HA 0.327 5.067 4.740 0.001 0.000 0.242 296 N C 0.997 176.431 175.510 -0.128 0.000 1.100 296 N CA -0.916 52.078 53.050 -0.092 0.000 0.946 296 N CB -0.098 38.362 38.487 -0.044 0.000 1.227 296 N HN 0.340 nan 8.380 nan 0.000 0.508 297 W N 2.478 123.797 121.300 0.033 0.000 2.525 297 W HA 0.090 4.750 4.660 0.001 0.000 0.259 297 W C 1.694 178.232 176.519 0.031 0.000 1.253 297 W CA 0.407 57.775 57.345 0.038 0.000 1.262 297 W CB 0.206 29.686 29.460 0.034 0.000 1.122 297 W HN 0.682 nan 8.180 nan 0.000 0.607 298 A N -0.182 122.752 122.820 0.190 0.000 2.387 298 A HA 0.198 4.519 4.320 0.001 0.000 0.234 298 A C 0.592 178.224 177.584 0.080 0.000 1.253 298 A CA -0.429 51.682 52.037 0.124 0.000 0.894 298 A CB -0.547 18.515 19.000 0.103 0.000 0.963 298 A HN 0.177 nan 8.150 nan 0.000 0.508 299 I N 1.023 121.624 120.570 0.052 0.000 2.775 299 I HA -0.042 4.128 4.170 0.001 0.000 0.290 299 I C -0.299 175.845 176.117 0.044 0.000 1.203 299 I CA 0.510 61.825 61.300 0.024 0.000 1.433 299 I CB 0.347 38.336 38.000 -0.019 0.000 1.354 299 I HN 0.308 nan 8.210 nan 0.000 0.579 300 N N 4.426 123.146 118.700 0.033 0.000 2.827 300 N HA 0.088 4.829 4.740 0.001 0.000 0.240 300 N C 0.020 175.531 175.510 0.002 0.000 1.352 300 N CA -0.153 52.921 53.050 0.040 0.000 0.760 300 N CB 0.764 39.327 38.487 0.127 0.000 1.426 300 N HN 0.620 nan 8.380 nan 0.000 0.561 301 T N -1.394 113.134 114.554 -0.044 0.000 3.107 301 T HA 0.302 4.653 4.350 0.001 0.000 0.249 301 T C 1.283 175.961 174.700 -0.037 0.000 1.096 301 T CA 0.489 62.571 62.100 -0.030 0.000 1.012 301 T CB 0.016 68.868 68.868 -0.028 0.000 0.977 301 T HN 0.697 nan 8.240 nan 0.000 0.527 302 G N 3.037 111.795 108.800 -0.070 0.000 2.143 302 G HA2 -0.315 3.646 3.960 0.001 0.000 0.249 302 G HA3 -0.315 3.646 3.960 0.001 0.000 0.249 302 G C 0.595 175.442 174.900 -0.089 0.000 0.981 302 G CA 0.201 45.265 45.100 -0.060 0.000 0.665 302 G HN 0.748 nan 8.290 nan 0.000 0.528 303 N N 0.527 119.156 118.700 -0.118 0.000 2.383 303 N HA 0.361 5.101 4.740 0.001 0.000 0.192 303 N C 1.681 177.065 175.510 -0.210 0.000 1.141 303 N CA 0.856 53.862 53.050 -0.072 0.000 0.851 303 N CB -0.199 38.317 38.487 0.048 0.000 0.976 303 N HN 1.658 nan 8.380 nan 0.000 0.465 304 G N -1.271 107.305 108.800 -0.374 0.000 2.176 304 G HA2 -0.271 3.689 3.960 0.001 0.000 0.253 304 G HA3 -0.271 3.689 3.960 0.001 0.000 0.253 304 G C -0.569 173.809 174.900 -0.870 0.000 0.979 304 G CA 0.396 45.180 45.100 -0.526 0.000 0.641 304 G HN 0.460 nan 8.290 nan 0.000 0.530 305 Y N -1.218 118.750 120.300 -0.552 0.000 2.562 305 Y HA 0.756 5.306 4.550 0.001 0.000 0.343 305 Y C -0.088 175.348 175.900 -0.773 0.000 1.025 305 Y CA -1.344 56.496 58.100 -0.433 0.000 1.082 305 Y CB 1.620 39.988 38.460 -0.153 0.000 1.264 305 Y HN 0.109 nan 8.280 nan 0.000 0.478 306 Y N -0.025 120.404 120.300 0.215 0.000 2.470 306 Y HA 0.589 5.140 4.550 0.001 0.000 0.341 306 Y C 0.507 176.464 175.900 0.095 0.000 1.021 306 Y CA -0.876 57.273 58.100 0.080 0.000 1.025 306 Y CB 2.062 40.495 38.460 -0.045 0.000 1.266 306 Y HN 0.884 nan 8.280 nan 0.000 0.448 307 G N 0.840 109.745 108.800 0.174 0.000 2.782 307 G HA2 -0.070 3.890 3.960 0.001 0.000 0.228 307 G HA3 -0.070 3.890 3.960 0.001 0.000 0.228 307 G C 0.984 175.915 174.900 0.052 0.000 1.372 307 G CA -0.186 45.003 45.100 0.148 0.000 0.862 307 G HN 1.312 nan 8.290 nan 0.000 0.547 308 G N -1.159 107.617 108.800 -0.041 0.000 2.450 308 G HA2 0.201 4.161 3.960 0.001 0.000 0.220 308 G HA3 0.201 4.161 3.960 0.001 0.000 0.220 308 G C 1.653 176.286 174.900 -0.444 0.000 1.130 308 G CA 3.067 47.781 45.100 -0.644 0.000 0.760 308 G HN 2.145 nan 8.290 nan 0.000 0.557 309 V N -3.799 116.051 119.914 -0.107 0.000 3.214 309 V HA 0.354 4.474 4.120 0.001 0.000 0.330 309 V C 0.493 176.707 176.094 0.199 0.000 1.403 309 V CA -0.130 62.185 62.300 0.025 0.000 1.143 309 V CB 0.114 31.942 31.823 0.009 0.000 1.098 309 V HN 0.256 nan 8.190 nan 0.000 0.463 310 Q N -0.085 119.796 119.800 0.136 0.000 2.452 310 Q HA -0.218 4.123 4.340 0.001 0.000 0.318 310 Q C -0.249 175.906 176.000 0.257 0.000 1.386 310 Q CA 0.730 56.622 55.803 0.148 0.000 0.872 310 Q CB -1.951 26.759 28.738 -0.047 0.000 1.151 310 Q HN 0.748 nan 8.270 nan 0.000 0.417 311 F N 1.497 121.661 119.950 0.356 0.000 2.563 311 F HA -0.030 4.497 4.527 0.001 0.000 0.363 311 F C 1.575 177.630 175.800 0.425 0.000 1.123 311 F CA 0.351 58.573 58.000 0.371 0.000 1.307 311 F CB 0.490 39.735 39.000 0.408 0.000 1.115 311 F HN 0.202 nan 8.300 nan 0.000 0.592 312 D N 1.441 122.193 120.400 0.587 0.000 2.383 312 D HA 0.085 4.725 4.640 0.001 0.000 0.248 312 D C 0.741 177.277 176.300 0.394 0.000 1.170 312 D CA -0.538 53.693 54.000 0.385 0.000 0.977 312 D CB 0.595 41.484 40.800 0.149 0.000 1.120 312 D HN 0.453 nan 8.370 nan 0.000 0.481 313 Q N 0.613 120.585 119.800 0.287 0.000 2.084 313 Q HA -0.001 4.339 4.340 0.001 0.000 0.202 313 Q C 2.076 178.184 176.000 0.179 0.000 0.978 313 Q CA 2.281 58.191 55.803 0.179 0.000 0.844 313 Q CB -0.850 27.928 28.738 0.065 0.000 0.898 313 Q HN 0.742 nan 8.270 nan 0.000 0.426 314 G N -1.234 107.650 108.800 0.141 0.000 2.422 314 G HA2 -0.223 3.737 3.960 0.001 0.000 0.218 314 G HA3 -0.223 3.737 3.960 0.001 0.000 0.218 314 G C 1.401 176.370 174.900 0.116 0.000 1.146 314 G CA 1.252 46.411 45.100 0.099 0.000 0.769 314 G HN 0.435 nan 8.290 nan 0.000 0.547 315 T N -0.265 114.403 114.554 0.190 0.000 2.812 315 T HA -0.117 4.233 4.350 0.001 0.000 0.264 315 T C 1.797 176.608 174.700 0.185 0.000 1.042 315 T CA 0.877 63.114 62.100 0.230 0.000 1.140 315 T CB -0.282 68.793 68.868 0.345 0.000 0.870 315 T HN 0.506 nan 8.240 nan 0.000 0.445 316 W N 2.339 123.595 121.300 -0.073 0.000 2.317 316 W HA -0.201 4.460 4.660 0.000 0.000 0.318 316 W C 1.864 178.255 176.519 -0.214 0.000 1.227 316 W CA 1.634 58.752 57.345 -0.378 0.000 1.269 316 W CB -0.136 29.141 29.460 -0.306 0.000 1.155 316 W HN 0.419 nan 8.180 nan 0.000 0.484 317 E N 0.181 120.346 120.200 -0.059 0.000 2.072 317 E HA -0.156 4.194 4.350 0.001 0.000 0.191 317 E C 2.379 178.878 176.600 -0.170 0.000 0.985 317 E CA 1.181 57.488 56.400 -0.156 0.000 0.801 317 E CB -0.561 29.121 29.700 -0.030 0.000 0.750 317 E HN 0.242 nan 8.360 nan 0.000 0.452 318 A N 1.518 124.285 122.820 -0.089 0.000 1.972 318 A HA -0.167 4.153 4.320 0.001 0.000 0.219 318 A C 1.417 178.938 177.584 -0.104 0.000 1.169 318 A CA 1.475 53.470 52.037 -0.069 0.000 0.635 318 A CB -0.378 18.614 19.000 -0.014 0.000 0.810 318 A HN 0.158 nan 8.150 nan 0.000 0.446 319 N N -1.487 117.122 118.700 -0.151 0.000 2.279 319 N HA 0.387 5.128 4.740 0.001 0.000 0.226 319 N C 0.711 176.049 175.510 -0.286 0.000 1.126 319 N CA 0.696 53.653 53.050 -0.156 0.000 0.846 319 N CB 0.776 39.232 38.487 -0.052 0.000 1.050 319 N HN 0.527 nan 8.380 nan 0.000 0.502 320 G N -0.504 108.078 108.800 -0.363 0.000 2.176 320 G HA2 -0.250 3.710 3.960 0.001 0.000 0.232 320 G HA3 -0.250 3.710 3.960 0.001 0.000 0.232 320 G C 1.109 175.639 174.900 -0.616 0.000 0.986 320 G CA -0.042 44.820 45.100 -0.398 0.000 0.643 320 G HN 0.437 nan 8.290 nan 0.000 0.522 321 G N 0.674 108.863 108.800 -1.018 0.000 2.462 321 G HA2 -0.024 3.936 3.960 0.001 0.000 0.220 321 G HA3 -0.024 3.936 3.960 0.001 0.000 0.220 321 G C 1.743 176.130 174.900 -0.854 0.000 1.121 321 G CA 1.202 45.248 45.100 -1.757 0.000 0.758 321 G HN 0.700 nan 8.290 nan 0.000 0.559 322 L N -0.283 120.624 121.223 -0.527 0.000 2.353 322 L HA -0.022 4.318 4.340 0.001 0.000 0.220 322 L C 2.801 179.558 176.870 -0.188 0.000 1.133 322 L CA 0.759 55.493 54.840 -0.177 0.000 0.798 322 L CB -0.328 41.655 42.059 -0.126 0.000 0.922 322 L HN 0.214 nan 8.230 nan 0.000 0.445 323 R N -0.341 119.936 120.500 -0.372 0.000 2.127 323 R HA -0.193 4.148 4.340 0.001 0.000 0.238 323 R C 1.941 178.014 176.300 -0.377 0.000 1.134 323 R CA 1.778 57.602 56.100 -0.459 0.000 0.975 323 R CB -0.105 29.747 30.300 -0.747 0.000 0.865 323 R HN 0.367 nan 8.270 nan 0.000 0.447 324 Y N -1.700 118.578 120.300 -0.037 0.000 2.396 324 Y HA 0.404 4.954 4.550 0.001 0.000 0.292 324 Y C 0.596 176.576 175.900 0.134 0.000 1.128 324 Y CA -0.139 57.995 58.100 0.058 0.000 1.194 324 Y CB 0.645 39.165 38.460 0.100 0.000 1.124 324 Y HN 0.123 nan 8.280 nan 0.000 0.543 325 A N -1.038 122.016 122.820 0.390 0.000 2.599 325 A HA 0.407 4.728 4.320 0.001 0.000 0.294 325 A C -2.451 175.337 177.584 0.339 0.000 1.055 325 A CA -1.147 51.075 52.037 0.307 0.000 0.683 325 A CB 0.408 19.564 19.000 0.260 0.000 1.278 325 A HN -0.136 nan 8.150 nan 0.000 0.412 326 P HA -0.078 nan 4.420 nan 0.000 0.217 326 P C 0.164 177.494 177.300 0.050 0.000 1.148 326 P CA 1.369 64.529 63.100 0.100 0.000 0.828 326 P CB 0.171 31.878 31.700 0.012 0.000 0.783 327 R N -3.207 117.209 120.500 -0.139 0.000 2.739 327 R HA 0.582 4.922 4.340 0.001 0.000 0.271 327 R C 0.774 176.442 176.300 -1.053 0.000 1.010 327 R CA -0.464 55.256 56.100 -0.632 0.000 0.897 327 R CB 0.906 30.846 30.300 -0.600 0.000 1.236 327 R HN -0.245 nan 8.270 nan 0.000 0.466 328 A N 1.120 122.958 122.820 -1.637 0.000 1.940 328 A HA -0.212 4.108 4.320 0.001 0.000 0.219 328 A C 1.475 178.749 177.584 -0.516 0.000 1.176 328 A CA 2.121 53.193 52.037 -1.610 0.000 0.631 328 A CB -0.525 17.968 19.000 -0.844 0.000 0.814 328 A HN 0.891 nan 8.150 nan 0.000 0.446 329 D N 0.100 120.370 120.400 -0.217 0.000 2.310 329 D HA -0.097 4.543 4.640 0.001 0.000 0.212 329 D C 1.513 177.803 176.300 -0.017 0.000 0.965 329 D CA 0.750 54.745 54.000 -0.009 0.000 0.879 329 D CB -0.370 40.486 40.800 0.094 0.000 0.921 329 D HN 0.512 nan 8.370 nan 0.000 0.510 330 L N 0.088 121.261 121.223 -0.084 0.000 2.591 330 L HA 0.274 4.614 4.340 0.001 0.000 0.228 330 L C 1.279 178.164 176.870 0.024 0.000 1.133 330 L CA -0.229 54.600 54.840 -0.019 0.000 0.880 330 L CB 0.009 42.055 42.059 -0.023 0.000 1.033 330 L HN -0.001 nan 8.230 nan 0.000 0.450 331 A N -0.442 122.387 122.820 0.016 0.000 2.282 331 A HA 0.524 4.845 4.320 0.001 0.000 0.319 331 A C 0.167 177.776 177.584 0.040 0.000 1.121 331 A CA -0.242 51.847 52.037 0.087 0.000 0.836 331 A CB 0.703 19.850 19.000 0.244 0.000 1.146 331 A HN -0.015 nan 8.150 nan 0.000 0.494 332 T N -0.082 114.462 114.554 -0.018 0.000 2.860 332 T HA 0.136 4.486 4.350 0.001 0.000 0.299 332 T C 1.805 176.391 174.700 -0.190 0.000 1.045 332 T CA 0.168 62.211 62.100 -0.094 0.000 1.071 332 T CB 0.363 69.154 68.868 -0.129 0.000 0.985 332 T HN 0.728 nan 8.240 nan 0.000 0.537 333 R N 1.483 121.746 120.500 -0.395 0.000 2.133 333 R HA -0.217 4.124 4.340 0.001 0.000 0.245 333 R C 1.707 177.605 176.300 -0.670 0.000 1.137 333 R CA 2.478 57.996 56.100 -0.970 0.000 0.947 333 R CB -0.193 29.255 30.300 -1.421 0.000 0.865 333 R HN 0.631 nan 8.270 nan 0.000 0.437 334 E N 0.283 120.220 120.200 -0.438 0.000 2.150 334 E HA -0.135 4.215 4.350 0.001 0.000 0.193 334 E C 1.892 178.303 176.600 -0.315 0.000 0.985 334 E CA 1.559 57.764 56.400 -0.325 0.000 0.814 334 E CB -0.011 29.543 29.700 -0.243 0.000 0.752 334 E HN 0.542 nan 8.360 nan 0.000 0.466 335 E N 0.630 120.611 120.200 -0.365 0.000 2.051 335 E HA -0.208 4.142 4.350 0.001 0.000 0.192 335 E C 2.123 178.643 176.600 -0.134 0.000 0.991 335 E CA 1.067 57.147 56.400 -0.534 0.000 0.799 335 E CB -0.100 29.254 29.700 -0.576 0.000 0.748 335 E HN 0.331 nan 8.360 nan 0.000 0.449 336 Q N 0.336 120.178 119.800 0.069 0.000 2.084 336 Q HA -0.150 4.190 4.340 0.001 0.000 0.202 336 Q C 2.282 178.408 176.000 0.209 0.000 0.978 336 Q CA 1.062 57.094 55.803 0.381 0.000 0.844 336 Q CB -0.100 28.927 28.738 0.481 0.000 0.898 336 Q HN 0.357 nan 8.270 nan 0.000 0.426 337 I N 0.560 121.074 120.570 -0.093 0.000 2.315 337 I HA -0.262 3.908 4.170 0.001 0.000 0.248 337 I C 2.426 178.373 176.117 -0.283 0.000 1.117 337 I CA 0.753 61.853 61.300 -0.334 0.000 1.404 337 I CB -0.407 37.416 38.000 -0.295 0.000 1.071 337 I HN 0.167 nan 8.210 nan 0.000 0.419 338 A N 0.593 123.324 122.820 -0.149 0.000 1.892 338 A HA -0.186 4.134 4.320 0.001 0.000 0.218 338 A C 2.395 179.967 177.584 -0.020 0.000 1.188 338 A CA 2.101 54.097 52.037 -0.067 0.000 0.631 338 A CB -1.013 17.959 19.000 -0.047 0.000 0.822 338 A HN 0.255 nan 8.150 nan 0.000 0.447 339 V N -0.302 119.621 119.914 0.014 0.000 2.427 339 V HA -0.179 3.942 4.120 0.001 0.000 0.248 339 V C 3.009 179.222 176.094 0.198 0.000 1.051 339 V CA 1.700 63.999 62.300 -0.001 0.000 1.048 339 V CB -1.258 30.390 31.823 -0.291 0.000 0.666 339 V HN 0.625 nan 8.190 nan 0.000 0.456 340 A N -0.369 122.575 122.820 0.207 0.000 1.908 340 A HA -0.212 4.109 4.320 0.001 0.000 0.218 340 A C 2.233 179.720 177.584 -0.161 0.000 1.181 340 A CA 1.669 53.665 52.037 -0.068 0.000 0.627 340 A CB -0.391 17.891 19.000 -1.197 0.000 0.818 340 A HN 0.510 nan 8.150 nan 0.000 0.445 341 E N -0.189 119.906 120.200 -0.176 0.000 2.077 341 E HA -0.114 4.236 4.350 0.001 0.000 0.193 341 E C 2.214 178.863 176.600 0.082 0.000 0.989 341 E CA 1.304 57.747 56.400 0.071 0.000 0.800 341 E CB -0.490 29.255 29.700 0.075 0.000 0.746 341 E HN 0.403 nan 8.360 nan 0.000 0.452 342 V N 1.355 121.302 119.914 0.056 0.000 2.343 342 V HA -0.237 3.883 4.120 0.001 0.000 0.247 342 V C 2.382 178.524 176.094 0.080 0.000 1.051 342 V CA 2.121 64.448 62.300 0.046 0.000 1.036 342 V CB -0.835 30.991 31.823 0.004 0.000 0.654 342 V HN 0.286 nan 8.190 nan 0.000 0.451 343 T N -0.380 114.274 114.554 0.165 0.000 2.708 343 T HA -0.228 4.122 4.350 0.001 0.000 0.266 343 T C 2.079 176.880 174.700 0.169 0.000 1.037 343 T CA 1.582 63.817 62.100 0.225 0.000 1.146 343 T CB -0.282 68.862 68.868 0.460 0.000 0.865 343 T HN 0.318 nan 8.240 nan 0.000 0.435 344 R N 0.703 121.309 120.500 0.175 0.000 2.073 344 R HA -0.001 4.340 4.340 0.001 0.000 0.234 344 R C 2.517 178.762 176.300 -0.092 0.000 1.134 344 R CA 1.210 57.276 56.100 -0.055 0.000 0.952 344 R CB -0.737 29.451 30.300 -0.186 0.000 0.850 344 R HN 0.410 nan 8.270 nan 0.000 0.433 345 L N 0.726 121.939 121.223 -0.017 0.000 2.017 345 L HA -0.191 4.149 4.340 0.001 0.000 0.208 345 L C 2.559 179.426 176.870 -0.006 0.000 1.073 345 L CA 1.603 56.436 54.840 -0.011 0.000 0.745 345 L CB -0.124 41.944 42.059 0.014 0.000 0.894 345 L HN 0.176 nan 8.230 nan 0.000 0.432 346 R N -1.204 119.302 120.500 0.009 0.000 2.093 346 R HA -0.050 4.291 4.340 0.001 0.000 0.224 346 R C 1.819 178.125 176.300 0.010 0.000 1.101 346 R CA 1.352 57.458 56.100 0.010 0.000 0.979 346 R CB 0.024 30.332 30.300 0.014 0.000 0.877 346 R HN 0.527 nan 8.270 nan 0.000 0.441 347 Q N -1.265 118.543 119.800 0.012 0.000 2.210 347 Q HA 0.231 4.571 4.340 0.001 0.000 0.252 347 Q C 0.345 176.349 176.000 0.008 0.000 0.811 347 Q CA 0.213 56.024 55.803 0.014 0.000 0.953 347 Q CB 2.049 30.799 28.738 0.020 0.000 1.136 347 Q HN 0.344 nan 8.270 nan 0.000 0.491 348 G N 0.720 109.500 108.800 -0.034 0.000 2.545 348 G HA2 -0.269 3.692 3.960 0.001 0.000 0.216 348 G HA3 -0.269 3.692 3.960 0.001 0.000 0.216 348 G C -0.734 174.149 174.900 -0.029 0.000 1.314 348 G CA -0.261 44.788 45.100 -0.085 0.000 0.906 348 G HN 0.351 nan 8.290 nan 0.000 0.563 349 W N 1.336 122.779 121.300 0.238 0.000 3.278 349 W HA 0.400 5.060 4.660 0.001 0.000 0.308 349 W C 2.312 178.976 176.519 0.243 0.000 1.253 349 W CA 0.415 57.978 57.345 0.363 0.000 1.759 349 W CB 0.270 29.875 29.460 0.241 0.000 1.093 349 W HN 0.901 nan 8.180 nan 0.000 0.648 350 G N 0.930 109.875 108.800 0.242 0.000 2.485 350 G HA2 -0.269 3.691 3.960 0.001 0.000 0.221 350 G HA3 -0.269 3.691 3.960 0.001 0.000 0.221 350 G C 1.687 176.540 174.900 -0.078 0.000 1.115 350 G CA 1.154 46.305 45.100 0.086 0.000 0.751 350 G HN 0.284 nan 8.290 nan 0.000 0.567 351 A N -0.504 122.103 122.820 -0.354 0.000 2.125 351 A HA 0.064 4.384 4.320 0.001 0.000 0.219 351 A C 0.972 178.032 177.584 -0.872 0.000 1.156 351 A CA 0.512 52.051 52.037 -0.830 0.000 0.671 351 A CB -0.248 17.789 19.000 -1.605 0.000 0.794 351 A HN 0.498 nan 8.150 nan 0.000 0.459 352 W N -0.231 121.139 121.300 0.116 0.000 1.950 352 W HA 0.293 4.954 4.660 0.001 0.000 0.289 352 W C -2.396 174.150 176.519 0.044 0.000 0.883 352 W CA -1.665 55.719 57.345 0.065 0.000 2.031 352 W CB 0.106 29.640 29.460 0.125 0.000 2.266 352 W HN 0.238 nan 8.180 nan 0.000 0.400 353 P HA -0.070 nan 4.420 nan 0.000 0.237 353 P C 1.076 178.406 177.300 0.049 0.000 1.178 353 P CA 0.942 64.088 63.100 0.077 0.000 0.766 353 P CB 0.835 32.551 31.700 0.027 0.000 0.876 354 V N -1.152 118.790 119.914 0.047 0.000 2.996 354 V HA -0.020 4.100 4.120 0.001 0.000 0.235 354 V C 2.607 178.700 176.094 -0.000 0.000 1.205 354 V CA 0.906 63.212 62.300 0.009 0.000 1.225 354 V CB -0.769 31.048 31.823 -0.010 0.000 0.995 354 V HN 0.070 nan 8.190 nan 0.000 0.484 355 c N 1.070 119.690 118.600 0.034 0.000 2.446 355 c HA 0.097 4.668 4.570 0.001 0.000 0.279 355 c C 3.023 177.062 174.090 -0.083 0.000 1.366 355 c CA 0.852 57.173 56.329 -0.013 0.000 1.763 355 c CB -0.999 41.518 42.510 0.011 0.000 1.929 355 c HN 0.607 nan 8.230 nan 0.000 0.509 356 A N 0.861 123.654 122.820 -0.045 0.000 1.873 356 A HA 0.110 4.431 4.320 0.001 0.000 0.215 356 A C 2.391 179.750 177.584 -0.375 0.000 1.186 356 A CA 1.925 53.797 52.037 -0.275 0.000 0.616 356 A CB -0.973 17.939 19.000 -0.146 0.000 0.823 356 A HN 0.524 nan 8.150 nan 0.000 0.442 357 A N -0.436 122.245 122.820 -0.232 0.000 1.902 357 A HA -0.179 4.142 4.320 0.001 0.000 0.217 357 A C 2.243 179.720 177.584 -0.178 0.000 1.181 357 A CA 1.787 53.700 52.037 -0.206 0.000 0.623 357 A CB -0.502 18.427 19.000 -0.119 0.000 0.818 357 A HN 0.528 nan 8.150 nan 0.000 0.443 358 R N -0.539 119.877 120.500 -0.141 0.000 2.105 358 R HA -0.097 4.243 4.340 0.001 0.000 0.239 358 R C 1.989 178.200 176.300 -0.149 0.000 1.135 358 R CA 1.291 57.319 56.100 -0.120 0.000 0.967 358 R CB -0.298 29.947 30.300 -0.092 0.000 0.861 358 R HN 0.462 nan 8.270 nan 0.000 0.442 359 A N -0.609 122.089 122.820 -0.203 0.000 2.238 359 A HA 0.202 4.522 4.320 0.001 0.000 0.208 359 A C 1.145 178.574 177.584 -0.259 0.000 1.177 359 A CA 0.725 52.624 52.037 -0.230 0.000 0.804 359 A CB -0.056 18.772 19.000 -0.286 0.000 0.823 359 A HN 0.525 nan 8.150 nan 0.000 0.482 360 G N -1.582 107.058 108.800 -0.266 0.000 2.171 360 G HA2 0.139 4.099 3.960 0.001 0.000 0.238 360 G HA3 0.139 4.099 3.960 0.001 0.000 0.238 360 G C 0.309 175.005 174.900 -0.341 0.000 1.039 360 G CA 0.229 45.180 45.100 -0.248 0.000 0.759 360 G HN 1.526 nan 8.290 nan 0.000 0.501 361 A N 0.326 122.823 122.820 -0.538 0.000 2.462 361 A HA 0.705 5.025 4.320 0.001 0.000 0.243 361 A C 1.295 178.539 177.584 -0.566 0.000 1.076 361 A CA 0.581 52.105 52.037 -0.854 0.000 0.773 361 A CB 0.246 18.198 19.000 -1.747 0.000 1.010 361 A HN 0.943 nan 8.150 nan 0.000 0.493 362 R N 0.000 120.309 120.500 -0.318 0.000 2.786 362 R HA 0.000 4.340 4.340 0.001 0.000 0.208 362 R CA 0.000 56.086 56.100 -0.023 0.000 0.921 362 R CB 0.000 30.489 30.300 0.315 0.000 0.687 362 R HN 0.000 nan 8.270 nan 0.000 0.535