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 3ikn_1_A DATA FIRST_RESID 204 DATA SEQUENCE VASLRQQVEA LQGQVQHLQA AFSQYKKVEL FPNGQSVGEK IFKTAGFVKP DATA SEQUENCE FTEAQLLcTQ AGGQLASPRS AAENAALQQL VVAKNEAAFL SMTDSKTEGK DATA SEQUENCE FTYPTGESLV YSNWAPGEPN DDGGSEDcVE IFTNGKWNDR AcGEKRLVVc DATA SEQUENCE EF 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 204 V HA 0.000 nan 4.120 nan 0.000 0.244 204 V C 0.000 176.090 176.094 -0.006 0.000 1.182 204 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 204 V CB 0.000 31.820 31.823 -0.005 0.000 1.184 205 A N 1.155 123.971 122.820 -0.005 0.000 1.897 205 A HA -0.091 4.231 4.320 0.004 0.000 0.215 205 A C 2.294 179.874 177.584 -0.006 0.000 1.181 205 A CA 2.517 54.551 52.037 -0.005 0.000 0.620 205 A CB -0.583 18.414 19.000 -0.005 0.000 0.821 205 A HN 0.980 nan 8.150 nan 0.000 0.443 206 S N -0.472 115.224 115.700 -0.006 0.000 2.402 206 S HA -0.084 4.388 4.470 0.004 0.000 0.229 206 S C 1.770 176.365 174.600 -0.008 0.000 1.021 206 S CA 1.314 59.510 58.200 -0.007 0.000 0.974 206 S CB -0.478 62.719 63.200 -0.006 0.000 0.800 206 S HN 0.295 nan 8.310 nan 0.000 0.484 207 L N 2.006 123.224 121.223 -0.008 0.000 2.141 207 L HA 0.158 4.500 4.340 0.004 0.000 0.209 207 L C 2.742 179.605 176.870 -0.011 0.000 1.094 207 L CA 1.472 56.307 54.840 -0.009 0.000 0.763 207 L CB -0.682 41.372 42.059 -0.009 0.000 0.908 207 L HN 0.347 nan 8.230 nan 0.000 0.437 208 R N -0.320 120.174 120.500 -0.010 0.000 2.070 208 R HA -0.233 4.109 4.340 0.004 0.000 0.232 208 R C 2.245 178.538 176.300 -0.012 0.000 1.138 208 R CA 1.947 58.040 56.100 -0.011 0.000 0.936 208 R CB -0.403 29.892 30.300 -0.009 0.000 0.839 208 R HN 0.686 nan 8.270 nan 0.000 0.429 209 Q N -0.039 119.754 119.800 -0.011 0.000 2.234 209 Q HA -0.255 4.087 4.340 0.004 0.000 0.206 209 Q C 1.985 177.976 176.000 -0.015 0.000 0.980 209 Q CA 1.787 57.583 55.803 -0.013 0.000 0.869 209 Q CB -0.277 28.455 28.738 -0.010 0.000 0.912 209 Q HN 0.507 nan 8.270 nan 0.000 0.436 210 Q N 0.532 120.323 119.800 -0.014 0.000 2.083 210 Q HA -0.092 4.250 4.340 0.004 0.000 0.198 210 Q C 2.061 178.049 176.000 -0.020 0.000 0.969 210 Q CA 1.472 57.266 55.803 -0.016 0.000 0.838 210 Q CB 0.221 28.951 28.738 -0.013 0.000 0.900 210 Q HN 0.362 nan 8.270 nan 0.000 0.436 211 V N 0.629 120.531 119.914 -0.019 0.000 2.453 211 V HA -0.193 3.929 4.120 0.004 0.000 0.247 211 V C 2.077 178.155 176.094 -0.027 0.000 1.048 211 V CA 1.904 64.191 62.300 -0.022 0.000 1.049 211 V CB -0.466 31.346 31.823 -0.018 0.000 0.672 211 V HN 0.350 nan 8.190 nan 0.000 0.457 212 E N 0.807 120.991 120.200 -0.026 0.000 2.077 212 E HA -0.177 4.175 4.350 0.004 0.000 0.193 212 E C 2.169 178.743 176.600 -0.042 0.000 0.989 212 E CA 1.675 58.057 56.400 -0.030 0.000 0.800 212 E CB -0.453 29.233 29.700 -0.024 0.000 0.746 212 E HN 0.519 nan 8.360 nan 0.000 0.452 213 A N 0.213 123.011 122.820 -0.038 0.000 1.873 213 A HA -0.120 4.202 4.320 0.004 0.000 0.215 213 A C 2.178 179.727 177.584 -0.057 0.000 1.186 213 A CA 1.421 53.431 52.037 -0.045 0.000 0.616 213 A CB -0.817 18.165 19.000 -0.029 0.000 0.823 213 A HN 0.364 nan 8.150 nan 0.000 0.442 214 L N -0.172 121.024 121.223 -0.045 0.000 2.083 214 L HA -0.184 4.158 4.340 0.004 0.000 0.209 214 L C 2.509 179.344 176.870 -0.058 0.000 1.083 214 L CA 2.535 57.348 54.840 -0.045 0.000 0.752 214 L CB -0.623 41.416 42.059 -0.033 0.000 0.899 214 L HN 0.615 nan 8.230 nan 0.000 0.433 215 Q N -1.223 118.542 119.800 -0.059 0.000 2.167 215 Q HA -0.114 4.228 4.340 0.004 0.000 0.202 215 Q C 2.047 177.985 176.000 -0.104 0.000 0.970 215 Q CA 1.356 57.121 55.803 -0.063 0.000 0.855 215 Q CB -0.343 28.366 28.738 -0.048 0.000 0.911 215 Q HN 0.594 nan 8.270 nan 0.000 0.438 216 G N 0.307 109.020 108.800 -0.145 0.000 2.418 216 G HA2 -0.278 3.684 3.960 0.004 0.000 0.217 216 G HA3 -0.278 3.684 3.960 0.004 0.000 0.217 216 G C 1.213 175.868 174.900 -0.409 0.000 1.158 216 G CA 0.682 45.611 45.100 -0.285 0.000 0.771 216 G HN 0.382 nan 8.290 nan 0.000 0.545 217 Q N -0.276 119.393 119.800 -0.220 0.000 2.079 217 Q HA -0.041 4.301 4.340 0.004 0.000 0.200 217 Q C 2.844 178.814 176.000 -0.050 0.000 0.974 217 Q CA 1.226 56.960 55.803 -0.116 0.000 0.840 217 Q CB -0.203 28.506 28.738 -0.048 0.000 0.898 217 Q HN 0.391 nan 8.270 nan 0.000 0.430 218 V N 1.122 121.003 119.914 -0.055 0.000 2.427 218 V HA -0.262 3.860 4.120 0.004 0.000 0.248 218 V C 2.050 178.147 176.094 0.004 0.000 1.051 218 V CA 1.778 64.064 62.300 -0.023 0.000 1.048 218 V CB -0.440 31.365 31.823 -0.031 0.000 0.666 218 V HN 0.378 nan 8.190 nan 0.000 0.456 219 Q N -1.170 118.619 119.800 -0.019 0.000 2.230 219 Q HA -0.150 4.193 4.340 0.004 0.000 0.202 219 Q C 2.103 178.186 176.000 0.139 0.000 0.963 219 Q CA 1.376 57.199 55.803 0.034 0.000 0.866 219 Q CB -0.159 28.580 28.738 0.003 0.000 0.931 219 Q HN 0.764 nan 8.270 nan 0.000 0.452 220 H N -0.287 118.800 119.070 0.028 0.000 2.395 220 H HA -0.093 4.465 4.556 0.004 0.000 0.299 220 H C 2.041 177.400 175.328 0.053 0.000 1.070 220 H CA 0.575 56.645 56.048 0.036 0.000 1.356 220 H CB 0.305 30.083 29.762 0.028 0.000 1.401 220 H HN 0.107 nan 8.280 nan 0.000 0.524 221 L N 1.297 122.624 121.223 0.173 0.000 2.056 221 L HA -0.179 4.164 4.340 0.004 0.000 0.207 221 L C 2.145 179.107 176.870 0.153 0.000 1.078 221 L CA 1.514 56.428 54.840 0.124 0.000 0.749 221 L CB -0.448 41.646 42.059 0.059 0.000 0.901 221 L HN 0.212 nan 8.230 nan 0.000 0.433 222 Q N -0.802 119.077 119.800 0.131 0.000 2.096 222 Q HA -0.204 4.139 4.340 0.004 0.000 0.204 222 Q C 2.250 178.364 176.000 0.191 0.000 0.982 222 Q CA 1.788 57.686 55.803 0.158 0.000 0.850 222 Q CB -0.361 28.440 28.738 0.104 0.000 0.901 222 Q HN 0.695 nan 8.270 nan 0.000 0.422 223 A N 0.914 123.825 122.820 0.152 0.000 1.902 223 A HA -0.120 4.202 4.320 0.004 0.000 0.217 223 A C 2.270 179.930 177.584 0.128 0.000 1.181 223 A CA 1.608 53.717 52.037 0.120 0.000 0.623 223 A CB -0.783 18.275 19.000 0.097 0.000 0.818 223 A HN 0.409 nan 8.150 nan 0.000 0.443 224 A N -1.260 121.657 122.820 0.162 0.000 1.898 224 A HA -0.011 4.312 4.320 0.004 0.000 0.216 224 A C 2.044 179.795 177.584 0.278 0.000 1.181 224 A CA 1.578 53.740 52.037 0.208 0.000 0.620 224 A CB -0.711 18.399 19.000 0.184 0.000 0.819 224 A HN 0.661 nan 8.150 nan 0.000 0.442 225 F N 0.905 120.924 119.950 0.114 0.000 2.134 225 F HA -0.136 4.393 4.527 0.004 0.000 0.299 225 F C 2.685 178.552 175.800 0.111 0.000 1.097 225 F CA 1.686 59.748 58.000 0.104 0.000 1.264 225 F CB -0.558 38.471 39.000 0.050 0.000 1.001 225 F HN 0.231 nan 8.300 nan 0.000 0.479 226 S N -0.391 115.323 115.700 0.024 0.000 2.370 226 S HA -0.301 4.172 4.470 0.004 0.000 0.226 226 S C 2.180 176.707 174.600 -0.122 0.000 1.033 226 S CA 1.715 59.867 58.200 -0.080 0.000 1.011 226 S CB -0.604 62.617 63.200 0.033 0.000 0.852 226 S HN 0.709 nan 8.310 nan 0.000 0.457 227 Q N -1.155 118.612 119.800 -0.056 0.000 2.046 227 Q HA -0.139 4.204 4.340 0.004 0.000 0.200 227 Q C 1.759 177.644 176.000 -0.191 0.000 0.975 227 Q CA 1.713 57.449 55.803 -0.111 0.000 0.836 227 Q CB -0.314 28.366 28.738 -0.097 0.000 0.896 227 Q HN 0.740 nan 8.270 nan 0.000 0.428 228 Y N 0.735 120.942 120.300 -0.155 0.000 2.352 228 Y HA -0.150 4.402 4.550 0.004 0.000 0.292 228 Y C 2.355 178.116 175.900 -0.231 0.000 1.136 228 Y CA 1.464 59.470 58.100 -0.156 0.000 1.227 228 Y CB 0.070 38.463 38.460 -0.112 0.000 0.991 228 Y HN 0.105 nan 8.280 nan 0.000 0.545 229 K N 0.620 120.852 120.400 -0.280 0.000 2.057 229 K HA -0.176 4.147 4.320 0.004 0.000 0.206 229 K C 1.875 178.386 176.600 -0.147 0.000 1.050 229 K CA 1.320 57.421 56.287 -0.310 0.000 0.935 229 K CB -0.002 32.200 32.500 -0.498 0.000 0.715 229 K HN 0.209 nan 8.250 nan 0.000 0.439 230 K N 0.236 120.556 120.400 -0.134 0.000 2.057 230 K HA -0.099 4.223 4.320 0.004 0.000 0.207 230 K C 2.026 178.601 176.600 -0.042 0.000 1.049 230 K CA 1.343 57.583 56.287 -0.078 0.000 0.931 230 K CB -0.055 32.389 32.500 -0.093 0.000 0.714 230 K HN -0.004 nan 8.250 nan 0.000 0.440 231 V N 1.748 121.611 119.914 -0.086 0.000 2.295 231 V HA -0.264 3.859 4.120 0.004 0.000 0.246 231 V C 2.419 178.535 176.094 0.037 0.000 1.049 231 V CA 2.208 64.480 62.300 -0.046 0.000 1.024 231 V CB -0.510 31.211 31.823 -0.170 0.000 0.648 231 V HN 0.396 nan 8.190 nan 0.000 0.447 232 E N 0.978 121.184 120.200 0.010 0.000 2.070 232 E HA -0.239 4.114 4.350 0.004 0.000 0.197 232 E C 1.904 178.521 176.600 0.029 0.000 1.004 232 E CA 1.835 58.247 56.400 0.020 0.000 0.805 232 E CB -0.603 29.093 29.700 -0.006 0.000 0.744 232 E HN 0.588 nan 8.360 nan 0.000 0.451 233 L N -0.410 120.836 121.223 0.038 0.000 2.362 233 L HA 0.036 4.378 4.340 0.004 0.000 0.219 233 L C 0.760 177.692 176.870 0.103 0.000 1.134 233 L CA -0.134 54.741 54.840 0.058 0.000 0.807 233 L CB -0.311 41.781 42.059 0.055 0.000 0.927 233 L HN 0.115 nan 8.230 nan 0.000 0.447 234 F N 3.186 123.121 119.950 -0.024 0.000 2.411 234 F HA 0.317 4.846 4.527 0.003 0.000 0.355 234 F C -1.629 174.162 175.800 -0.014 0.000 1.117 234 F CA -2.513 55.475 58.000 -0.020 0.000 1.139 234 F CB 0.850 39.831 39.000 -0.032 0.000 1.120 234 F HN -0.176 nan 8.300 nan 0.000 0.493 235 P HA 0.176 nan 4.420 nan 0.000 0.291 235 P C -0.519 176.645 177.300 -0.227 0.000 1.388 235 P CA 0.196 62.918 63.100 -0.630 0.000 1.061 235 P CB 0.492 31.596 31.700 -0.993 0.000 1.534 236 N N 0.318 118.929 118.700 -0.149 0.000 2.230 236 N HA 0.164 4.906 4.740 0.004 0.000 0.202 236 N C 0.833 176.341 175.510 -0.003 0.000 1.119 236 N CA 0.318 53.324 53.050 -0.073 0.000 0.851 236 N CB 1.238 39.679 38.487 -0.077 0.000 0.990 236 N HN 0.184 nan 8.380 nan 0.000 0.497 237 G N -0.223 108.592 108.800 0.026 0.000 2.569 237 G HA2 0.597 4.559 3.960 0.004 0.000 0.300 237 G HA3 0.597 4.559 3.960 0.004 0.000 0.300 237 G C -1.114 173.847 174.900 0.102 0.000 1.269 237 G CA -0.210 44.939 45.100 0.081 0.000 0.959 237 G HN -0.159 nan 8.290 nan 0.000 0.478 238 Q N 0.048 119.937 119.800 0.149 0.000 2.268 238 Q HA 0.435 4.777 4.340 0.004 0.000 0.266 238 Q C -0.728 175.358 176.000 0.143 0.000 1.006 238 Q CA -0.632 55.263 55.803 0.153 0.000 0.824 238 Q CB 2.048 30.902 28.738 0.194 0.000 1.306 238 Q HN 0.806 nan 8.270 nan 0.000 0.424 239 S N -0.028 115.723 115.700 0.085 0.000 2.525 239 S HA 0.792 5.265 4.470 0.004 0.000 0.290 239 S C -0.311 174.312 174.600 0.037 0.000 1.152 239 S CA -0.768 57.455 58.200 0.037 0.000 1.072 239 S CB 2.031 65.244 63.200 0.022 0.000 1.027 239 S HN 0.369 nan 8.310 nan 0.000 0.500 240 V N 3.068 122.979 119.914 -0.006 0.000 2.577 240 V HA 0.651 4.773 4.120 0.004 0.000 0.294 240 V C 0.595 176.667 176.094 -0.036 0.000 1.052 240 V CA 0.837 63.139 62.300 0.003 0.000 0.891 240 V CB 0.595 32.450 31.823 0.052 0.000 1.017 240 V HN 1.902 nan 8.190 nan 0.000 0.436 241 G N 6.118 114.907 108.800 -0.019 0.000 2.556 241 G HA2 -0.273 3.689 3.960 0.004 0.000 0.283 241 G HA3 -0.273 3.689 3.960 0.004 0.000 0.283 241 G C 0.369 175.252 174.900 -0.029 0.000 1.177 241 G CA 0.757 45.842 45.100 -0.026 0.000 0.978 241 G HN 0.938 nan 8.290 nan 0.000 0.554 242 E N 0.792 120.968 120.200 -0.040 0.000 2.463 242 E HA 0.177 4.530 4.350 0.004 0.000 0.193 242 E C 0.953 177.518 176.600 -0.058 0.000 1.041 242 E CA 0.152 56.533 56.400 -0.032 0.000 0.879 242 E CB 0.423 30.109 29.700 -0.024 0.000 0.997 242 E HN 0.442 nan 8.360 nan 0.000 0.478 243 K N 1.538 121.870 120.400 -0.114 0.000 2.110 243 K HA 0.423 4.745 4.320 0.004 0.000 0.263 243 K C -0.876 175.589 176.600 -0.225 0.000 0.975 243 K CA -0.373 55.789 56.287 -0.209 0.000 0.895 243 K CB 0.925 33.214 32.500 -0.352 0.000 1.060 243 K HN -0.091 nan 8.250 nan 0.000 0.448 244 I N 4.128 124.572 120.570 -0.210 0.000 2.466 244 I HA 0.287 4.459 4.170 0.004 0.000 0.289 244 I C -1.122 174.939 176.117 -0.093 0.000 1.026 244 I CA -0.854 60.392 61.300 -0.091 0.000 1.078 244 I CB 1.246 39.285 38.000 0.066 0.000 1.249 244 I HN 0.490 nan 8.210 nan 0.000 0.429 245 F N 5.330 125.334 119.950 0.090 0.000 2.421 245 F HA 0.566 5.095 4.527 0.002 0.000 0.337 245 F C 0.229 176.088 175.800 0.098 0.000 1.105 245 F CA -0.626 57.414 58.000 0.067 0.000 1.049 245 F CB 1.466 40.479 39.000 0.022 0.000 1.139 245 F HN 0.268 nan 8.300 nan 0.000 0.479 246 K N 1.309 121.906 120.400 0.328 0.000 2.513 246 K HA 0.390 4.712 4.320 0.004 0.000 0.251 246 K C -1.032 175.645 176.600 0.127 0.000 0.939 246 K CA -0.495 55.921 56.287 0.215 0.000 0.793 246 K CB 1.990 34.636 32.500 0.243 0.000 1.241 246 K HN 0.676 nan 8.250 nan 0.000 0.431 247 T N 1.718 116.290 114.554 0.030 0.000 2.907 247 T HA 0.464 4.817 4.350 0.004 0.000 0.284 247 T C 0.902 175.522 174.700 -0.134 0.000 1.004 247 T CA 0.004 62.067 62.100 -0.063 0.000 1.063 247 T CB 1.327 70.142 68.868 -0.087 0.000 0.992 247 T HN 0.653 nan 8.240 nan 0.000 0.483 248 A N 2.367 125.009 122.820 -0.296 0.000 2.123 248 A HA 0.443 4.765 4.320 0.004 0.000 0.214 248 A C 1.863 179.126 177.584 -0.535 0.000 1.152 248 A CA 1.015 52.746 52.037 -0.510 0.000 0.728 248 A CB -0.877 17.507 19.000 -1.027 0.000 0.814 248 A HN 1.837 nan 8.150 nan 0.000 0.464 249 G N -1.991 106.576 108.800 -0.387 0.000 2.175 249 G HA2 -0.237 3.725 3.960 0.004 0.000 0.244 249 G HA3 -0.237 3.725 3.960 0.004 0.000 0.244 249 G C 0.090 174.946 174.900 -0.073 0.000 0.982 249 G CA 0.504 45.496 45.100 -0.179 0.000 0.641 249 G HN 1.309 nan 8.290 nan 0.000 0.527 250 F N -0.526 119.431 119.950 0.011 0.000 2.664 250 F HA 0.871 5.401 4.527 0.005 0.000 0.329 250 F C 0.071 175.882 175.800 0.018 0.000 1.090 250 F CA -1.765 56.242 58.000 0.012 0.000 0.978 250 F CB 1.025 40.034 39.000 0.015 0.000 1.378 250 F HN 0.589 nan 8.300 nan 0.000 0.495 251 V N -0.397 119.738 119.914 0.369 0.000 2.713 251 V HA 0.856 4.979 4.120 0.004 0.000 0.307 251 V C -0.781 175.497 176.094 0.306 0.000 1.052 251 V CA -0.729 61.718 62.300 0.246 0.000 0.967 251 V CB 1.558 33.454 31.823 0.121 0.000 1.019 251 V HN 0.875 nan 8.190 nan 0.000 0.459 252 K N 2.500 123.062 120.400 0.271 0.000 2.575 252 K HA 0.582 4.905 4.320 0.004 0.000 0.279 252 K C -3.106 173.677 176.600 0.306 0.000 0.969 252 K CA -1.726 54.709 56.287 0.246 0.000 0.868 252 K CB 2.421 35.075 32.500 0.257 0.000 1.457 252 K HN 0.436 nan 8.250 nan 0.000 0.426 253 P HA 0.169 nan 4.420 nan 0.000 0.274 253 P C 0.605 178.028 177.300 0.204 0.000 1.246 253 P CA -0.401 62.880 63.100 0.303 0.000 0.795 253 P CB 0.351 32.156 31.700 0.174 0.000 1.006 254 F N 1.357 121.193 119.950 -0.190 0.000 2.065 254 F HA -0.289 4.240 4.527 0.003 0.000 0.298 254 F C 2.048 177.713 175.800 -0.224 0.000 1.112 254 F CA 2.445 60.113 58.000 -0.554 0.000 1.212 254 F CB -1.221 37.267 39.000 -0.852 0.000 0.975 254 F HN 0.207 nan 8.300 nan 0.000 0.476 255 T N 0.025 114.521 114.554 -0.097 0.000 2.699 255 T HA -0.231 4.121 4.350 0.004 0.000 0.268 255 T C 1.607 176.199 174.700 -0.179 0.000 1.036 255 T CA 1.921 63.928 62.100 -0.155 0.000 1.147 255 T CB -0.349 68.523 68.868 0.007 0.000 0.862 255 T HN 0.266 nan 8.240 nan 0.000 0.446 256 E N 1.174 121.325 120.200 -0.082 0.000 2.072 256 E HA 0.074 4.427 4.350 0.004 0.000 0.191 256 E C 2.395 178.967 176.600 -0.047 0.000 0.985 256 E CA 1.043 57.422 56.400 -0.035 0.000 0.801 256 E CB -0.513 29.203 29.700 0.026 0.000 0.750 256 E HN 0.494 nan 8.360 nan 0.000 0.452 257 A N 0.744 123.518 122.820 -0.075 0.000 1.902 257 A HA -0.283 4.040 4.320 0.004 0.000 0.217 257 A C 2.191 179.661 177.584 -0.190 0.000 1.181 257 A CA 1.783 53.783 52.037 -0.061 0.000 0.623 257 A CB -0.593 18.405 19.000 -0.003 0.000 0.818 257 A HN 0.286 nan 8.150 nan 0.000 0.443 258 Q N -0.974 118.575 119.800 -0.419 0.000 2.084 258 Q HA -0.190 4.153 4.340 0.004 0.000 0.202 258 Q C 1.982 177.852 176.000 -0.215 0.000 0.978 258 Q CA 1.733 57.276 55.803 -0.433 0.000 0.844 258 Q CB -0.228 28.081 28.738 -0.716 0.000 0.898 258 Q HN 0.523 nan 8.270 nan 0.000 0.426 259 L N 0.532 121.658 121.223 -0.160 0.000 2.056 259 L HA -0.140 4.202 4.340 0.004 0.000 0.207 259 L C 2.049 178.900 176.870 -0.032 0.000 1.078 259 L CA 1.493 56.286 54.840 -0.077 0.000 0.749 259 L CB -0.465 41.563 42.059 -0.052 0.000 0.901 259 L HN 0.305 nan 8.230 nan 0.000 0.433 260 L N -1.613 119.603 121.223 -0.011 0.000 2.042 260 L HA -0.311 4.031 4.340 0.004 0.000 0.210 260 L C 2.589 179.481 176.870 0.036 0.000 1.076 260 L CA 1.598 56.464 54.840 0.043 0.000 0.749 260 L CB -0.767 41.351 42.059 0.099 0.000 0.893 260 L HN 0.393 nan 8.230 nan 0.000 0.432 261 c N -0.665 117.923 118.600 -0.020 0.000 2.446 261 c HA -0.145 4.427 4.570 0.004 0.000 0.277 261 c C 3.090 177.156 174.090 -0.040 0.000 1.275 261 c CA 1.379 57.675 56.329 -0.054 0.000 1.727 261 c CB -1.067 41.358 42.510 -0.142 0.000 2.010 261 c HN 0.675 nan 8.230 nan 0.000 0.486 262 T N -0.647 113.879 114.554 -0.047 0.000 2.777 262 T HA -0.234 4.118 4.350 0.004 0.000 0.266 262 T C 1.617 176.326 174.700 0.016 0.000 1.040 262 T CA 1.460 63.544 62.100 -0.025 0.000 1.141 262 T CB -0.541 68.305 68.868 -0.037 0.000 0.868 262 T HN 0.633 nan 8.240 nan 0.000 0.444 263 Q N 0.931 120.745 119.800 0.024 0.000 2.226 263 Q HA 0.161 4.504 4.340 0.004 0.000 0.204 263 Q C 2.409 178.452 176.000 0.073 0.000 0.975 263 Q CA 1.161 56.988 55.803 0.040 0.000 0.866 263 Q CB -0.307 28.452 28.738 0.035 0.000 0.915 263 Q HN 0.756 nan 8.270 nan 0.000 0.440 264 A N -0.306 122.584 122.820 0.115 0.000 2.251 264 A HA 0.306 4.628 4.320 0.004 0.000 0.209 264 A C 1.366 179.110 177.584 0.266 0.000 1.187 264 A CA 0.719 52.873 52.037 0.195 0.000 0.823 264 A CB -0.154 19.029 19.000 0.306 0.000 0.846 264 A HN 0.428 nan 8.150 nan 0.000 0.486 265 G N -2.567 106.340 108.800 0.178 0.000 2.141 265 G HA2 0.043 4.005 3.960 0.004 0.000 0.242 265 G HA3 0.043 4.005 3.960 0.004 0.000 0.242 265 G C 0.660 175.670 174.900 0.183 0.000 0.982 265 G CA 0.377 45.579 45.100 0.169 0.000 0.662 265 G HN 1.455 nan 8.290 nan 0.000 0.527 266 G N -0.985 107.852 108.800 0.061 0.000 3.247 266 G HA2 0.907 4.869 3.960 0.004 0.000 0.199 266 G HA3 0.907 4.869 3.960 0.004 0.000 0.199 266 G C -0.443 174.324 174.900 -0.222 0.000 1.172 266 G CA 0.529 45.487 45.100 -0.237 0.000 0.844 266 G HN 1.326 nan 8.290 nan 0.000 0.619 267 Q N -1.475 118.134 119.800 -0.317 0.000 2.630 267 Q HA 0.567 4.910 4.340 0.004 0.000 0.295 267 Q C -1.361 174.530 176.000 -0.182 0.000 0.944 267 Q CA -0.932 54.760 55.803 -0.184 0.000 0.766 267 Q CB 1.317 29.993 28.738 -0.103 0.000 1.471 267 Q HN 0.413 nan 8.270 nan 0.000 0.416 268 L N 1.566 122.726 121.223 -0.105 0.000 2.483 268 L HA 0.361 4.704 4.340 0.004 0.000 0.276 268 L C 0.466 177.343 176.870 0.012 0.000 1.213 268 L CA -0.027 54.779 54.840 -0.057 0.000 0.843 268 L CB 0.543 42.583 42.059 -0.033 0.000 1.107 268 L HN 0.884 nan 8.230 nan 0.000 0.487 269 A N 2.504 125.356 122.820 0.054 0.000 2.580 269 A HA 0.124 4.447 4.320 0.004 0.000 0.244 269 A C 0.309 177.977 177.584 0.139 0.000 1.045 269 A CA 0.300 52.445 52.037 0.179 0.000 0.761 269 A CB -0.180 18.807 19.000 -0.022 0.000 0.962 269 A HN 0.647 nan 8.150 nan 0.000 0.512 270 S N 5.219 121.068 115.700 0.249 0.000 2.112 270 S HA 0.341 4.813 4.470 0.004 0.000 0.151 270 S C -2.754 172.008 174.600 0.270 0.000 1.723 270 S CA -0.814 57.511 58.200 0.208 0.000 1.263 270 S CB 0.770 64.059 63.200 0.149 0.000 1.194 270 S HN 0.717 nan 8.310 nan 0.000 0.419 271 P HA 0.152 nan 4.420 nan 0.000 0.266 271 P C -0.192 177.326 177.300 0.363 0.000 1.215 271 P CA -0.083 63.227 63.100 0.349 0.000 0.763 271 P CB 0.614 32.517 31.700 0.338 0.000 0.806 272 R N 1.357 121.953 120.500 0.159 0.000 2.432 272 R HA 0.208 4.550 4.340 0.004 0.000 0.260 272 R C 0.605 176.833 176.300 -0.121 0.000 0.935 272 R CA 0.003 56.182 56.100 0.133 0.000 1.080 272 R CB 0.348 30.669 30.300 0.036 0.000 1.155 272 R HN 0.638 nan 8.270 nan 0.000 0.531 273 S N -2.458 112.930 115.700 -0.520 0.000 2.611 273 S HA 0.473 4.945 4.470 0.004 0.000 0.268 273 S C 0.459 174.435 174.600 -1.039 0.000 1.156 273 S CA -0.451 57.276 58.200 -0.787 0.000 0.817 273 S CB 1.354 64.382 63.200 -0.287 0.000 1.122 273 S HN -0.047 nan 8.310 nan 0.000 0.466 274 A N 0.954 123.364 122.820 -0.683 0.000 1.933 274 A HA 0.308 4.631 4.320 0.004 0.000 0.218 274 A C 2.292 179.793 177.584 -0.138 0.000 1.175 274 A CA 2.035 53.902 52.037 -0.283 0.000 0.628 274 A CB -1.598 17.371 19.000 -0.053 0.000 0.814 274 A HN 1.598 nan 8.150 nan 0.000 0.444 275 A N -0.077 122.672 122.820 -0.119 0.000 1.902 275 A HA -0.169 4.153 4.320 0.004 0.000 0.217 275 A C 1.939 179.529 177.584 0.009 0.000 1.181 275 A CA 1.589 53.603 52.037 -0.038 0.000 0.623 275 A CB -0.504 18.477 19.000 -0.031 0.000 0.818 275 A HN 0.627 nan 8.150 nan 0.000 0.443 276 E N -0.634 119.565 120.200 -0.001 0.000 2.106 276 E HA -0.194 4.158 4.350 0.004 0.000 0.192 276 E C 1.912 178.611 176.600 0.164 0.000 0.984 276 E CA 1.156 57.656 56.400 0.166 0.000 0.806 276 E CB -0.242 29.562 29.700 0.173 0.000 0.750 276 E HN 0.673 nan 8.360 nan 0.000 0.458 277 N N 0.750 119.480 118.700 0.050 0.000 2.166 277 N HA -0.140 4.602 4.740 0.004 0.000 0.186 277 N C 1.666 177.211 175.510 0.058 0.000 1.019 277 N CA 1.351 54.466 53.050 0.108 0.000 0.856 277 N CB -0.036 38.593 38.487 0.236 0.000 0.993 277 N HN 0.140 nan 8.380 nan 0.000 0.426 278 A N 0.146 122.995 122.820 0.048 0.000 1.930 278 A HA 0.064 4.386 4.320 0.004 0.000 0.217 278 A C 2.281 179.887 177.584 0.037 0.000 1.175 278 A CA 1.711 53.773 52.037 0.041 0.000 0.627 278 A CB -1.080 17.941 19.000 0.036 0.000 0.815 278 A HN 0.401 nan 8.150 nan 0.000 0.443 279 A N -0.454 122.408 122.820 0.070 0.000 1.898 279 A HA -0.009 4.314 4.320 0.004 0.000 0.216 279 A C 2.122 179.712 177.584 0.010 0.000 1.181 279 A CA 1.687 53.789 52.037 0.107 0.000 0.620 279 A CB -0.613 18.536 19.000 0.248 0.000 0.819 279 A HN 0.707 nan 8.150 nan 0.000 0.442 280 L N -0.101 121.008 121.223 -0.190 0.000 2.083 280 L HA -0.183 4.159 4.340 0.004 0.000 0.209 280 L C 2.456 179.195 176.870 -0.217 0.000 1.083 280 L CA 2.591 57.131 54.840 -0.499 0.000 0.752 280 L CB -0.768 40.797 42.059 -0.824 0.000 0.899 280 L HN 0.601 nan 8.230 nan 0.000 0.433 281 Q N -0.941 118.799 119.800 -0.101 0.000 2.135 281 Q HA -0.283 4.060 4.340 0.004 0.000 0.204 281 Q C 2.161 178.147 176.000 -0.023 0.000 0.981 281 Q CA 2.052 57.834 55.803 -0.034 0.000 0.856 281 Q CB -0.103 28.645 28.738 0.017 0.000 0.902 281 Q HN 0.692 nan 8.270 nan 0.000 0.425 282 Q N -0.049 119.743 119.800 -0.014 0.000 2.096 282 Q HA -0.183 4.159 4.340 0.004 0.000 0.204 282 Q C 2.211 178.206 176.000 -0.008 0.000 0.982 282 Q CA 1.497 57.302 55.803 0.004 0.000 0.850 282 Q CB -0.109 28.644 28.738 0.025 0.000 0.901 282 Q HN 0.442 nan 8.270 nan 0.000 0.422 283 L N -0.212 120.994 121.223 -0.030 0.000 2.093 283 L HA -0.152 4.190 4.340 0.004 0.000 0.208 283 L C 2.343 179.186 176.870 -0.045 0.000 1.085 283 L CA 0.582 55.400 54.840 -0.037 0.000 0.755 283 L CB -0.375 41.654 42.059 -0.051 0.000 0.904 283 L HN 0.092 nan 8.230 nan 0.000 0.435 284 V N -0.716 119.165 119.914 -0.055 0.000 2.343 284 V HA -0.237 3.885 4.120 0.004 0.000 0.247 284 V C 2.406 178.492 176.094 -0.014 0.000 1.051 284 V CA 1.441 63.717 62.300 -0.041 0.000 1.036 284 V CB -0.196 31.604 31.823 -0.039 0.000 0.654 284 V HN 0.189 nan 8.190 nan 0.000 0.451 285 V N 0.224 120.135 119.914 -0.005 0.000 2.358 285 V HA -0.222 3.900 4.120 0.004 0.000 0.246 285 V C 2.706 178.800 176.094 -0.000 0.000 1.047 285 V CA 1.899 64.202 62.300 0.005 0.000 1.035 285 V CB -1.048 30.782 31.823 0.012 0.000 0.658 285 V HN 0.554 nan 8.190 nan 0.000 0.452 286 A N -0.375 122.442 122.820 -0.005 0.000 1.908 286 A HA -0.197 4.125 4.320 0.004 0.000 0.218 286 A C 2.181 179.755 177.584 -0.016 0.000 1.181 286 A CA 1.646 53.678 52.037 -0.008 0.000 0.627 286 A CB -0.303 18.689 19.000 -0.014 0.000 0.818 286 A HN 0.429 nan 8.150 nan 0.000 0.445 287 K N -1.249 119.138 120.400 -0.022 0.000 2.400 287 K HA 0.014 4.336 4.320 0.004 0.000 0.194 287 K C 0.376 176.969 176.600 -0.012 0.000 1.033 287 K CA 0.509 56.782 56.287 -0.022 0.000 1.021 287 K CB -0.292 32.188 32.500 -0.034 0.000 0.808 287 K HN 0.521 nan 8.250 nan 0.000 0.505 288 N N 2.130 120.825 118.700 -0.007 0.000 2.740 288 N HA -0.173 4.570 4.740 0.004 0.000 0.248 288 N C -1.422 174.088 175.510 0.001 0.000 1.062 288 N CA 0.650 53.700 53.050 -0.000 0.000 0.704 288 N CB -0.616 37.870 38.487 -0.000 0.000 0.968 288 N HN 0.171 nan 8.380 nan 0.000 0.547 289 E N -0.603 119.595 120.200 -0.004 0.000 2.274 289 E HA 0.476 4.828 4.350 0.004 0.000 0.269 289 E C -0.422 176.167 176.600 -0.018 0.000 0.891 289 E CA -0.418 55.977 56.400 -0.008 0.000 0.784 289 E CB 1.385 31.075 29.700 -0.016 0.000 1.225 289 E HN 0.389 nan 8.360 nan 0.000 0.412 290 A N 2.179 125.000 122.820 0.002 0.000 2.520 290 A HA 0.506 4.829 4.320 0.004 0.000 0.235 290 A C 0.029 177.535 177.584 -0.131 0.000 1.065 290 A CA 0.457 52.484 52.037 -0.018 0.000 0.764 290 A CB 0.348 19.385 19.000 0.063 0.000 1.002 290 A HN 0.582 nan 8.150 nan 0.000 0.502 291 A N 1.192 123.909 122.820 -0.170 0.000 2.384 291 A HA 0.764 5.087 4.320 0.004 0.000 0.312 291 A C -0.700 176.764 177.584 -0.199 0.000 1.113 291 A CA -0.572 51.355 52.037 -0.183 0.000 0.779 291 A CB 0.564 19.488 19.000 -0.128 0.000 1.307 291 A HN 0.649 nan 8.150 nan 0.000 0.436 292 F N 0.628 120.539 119.950 -0.064 0.000 2.389 292 F HA 0.488 5.017 4.527 0.004 0.000 0.337 292 F C 0.616 176.360 175.800 -0.093 0.000 1.112 292 F CA -0.118 57.860 58.000 -0.037 0.000 1.192 292 F CB 0.791 39.862 39.000 0.117 0.000 1.185 292 F HN 0.359 nan 8.300 nan 0.000 0.552 293 L N 1.154 122.445 121.223 0.114 0.000 2.397 293 L HA 0.334 4.676 4.340 0.004 0.000 0.266 293 L C 1.238 178.179 176.870 0.117 0.000 1.040 293 L CA -0.439 54.365 54.840 -0.061 0.000 0.800 293 L CB 1.398 43.220 42.059 -0.395 0.000 1.324 293 L HN 0.688 nan 8.230 nan 0.000 0.469 294 S N -0.794 114.966 115.700 0.101 0.000 2.470 294 S HA 0.077 4.550 4.470 0.004 0.000 0.225 294 S C 0.608 175.347 174.600 0.232 0.000 1.006 294 S CA -0.078 58.248 58.200 0.210 0.000 0.934 294 S CB -0.111 63.184 63.200 0.158 0.000 0.778 294 S HN 0.412 nan 8.310 nan 0.000 0.517 295 M N 2.999 122.662 119.600 0.105 0.000 2.233 295 M HA 0.448 4.930 4.480 0.004 0.000 0.350 295 M C 0.383 176.749 176.300 0.111 0.000 1.176 295 M CA 0.345 55.694 55.300 0.082 0.000 1.150 295 M CB 1.024 33.617 32.600 -0.013 0.000 1.530 295 M HN 0.399 nan 8.290 nan 0.000 0.459 296 T N -2.480 112.134 114.554 0.100 0.000 2.843 296 T HA 0.623 4.976 4.350 0.004 0.000 0.302 296 T C -0.907 173.640 174.700 -0.255 0.000 1.232 296 T CA -0.938 61.143 62.100 -0.032 0.000 1.009 296 T CB 1.637 70.368 68.868 -0.229 0.000 1.254 296 T HN 0.755 nan 8.240 nan 0.000 0.504 297 D N 0.070 120.108 120.400 -0.604 0.000 2.788 297 D HA 0.243 4.885 4.640 0.004 0.000 0.289 297 D C 0.845 176.911 176.300 -0.389 0.000 1.340 297 D CA -0.495 53.078 54.000 -0.712 0.000 0.831 297 D CB 0.078 40.044 40.800 -1.390 0.000 1.103 297 D HN 0.349 nan 8.370 nan 0.000 0.476 298 S N 0.508 116.052 115.700 -0.259 0.000 2.383 298 S HA -0.145 4.327 4.470 0.004 0.000 0.227 298 S C 1.692 176.215 174.600 -0.128 0.000 1.026 298 S CA 0.930 59.028 58.200 -0.170 0.000 0.981 298 S CB 0.156 63.279 63.200 -0.128 0.000 0.818 298 S HN 0.411 nan 8.310 nan 0.000 0.472 299 K N 0.702 121.032 120.400 -0.117 0.000 2.025 299 K HA -0.018 4.305 4.320 0.004 0.000 0.207 299 K C -0.303 176.244 176.600 -0.089 0.000 1.049 299 K CA 1.068 57.306 56.287 -0.081 0.000 0.933 299 K CB 0.129 32.593 32.500 -0.059 0.000 0.714 299 K HN 0.186 nan 8.250 nan 0.000 0.438 300 T N 1.513 115.996 114.554 -0.118 0.000 2.930 300 T HA 0.091 4.443 4.350 0.004 0.000 0.313 300 T C -1.499 173.103 174.700 -0.162 0.000 1.019 300 T CA -0.665 61.369 62.100 -0.110 0.000 1.004 300 T CB 1.540 70.359 68.868 -0.081 0.000 0.987 300 T HN 0.126 nan 8.240 nan 0.000 0.456 301 E N 1.957 122.068 120.200 -0.148 0.000 2.652 301 E HA 0.295 4.647 4.350 0.004 0.000 0.255 301 E C 1.415 177.916 176.600 -0.166 0.000 0.952 301 E CA 1.717 58.013 56.400 -0.173 0.000 0.947 301 E CB -0.323 29.309 29.700 -0.114 0.000 0.912 301 E HN 0.916 nan 8.360 nan 0.000 0.489 302 G N 4.292 112.954 108.800 -0.229 0.000 2.217 302 G HA2 -0.277 3.685 3.960 0.004 0.000 0.246 302 G HA3 -0.277 3.685 3.960 0.004 0.000 0.246 302 G C 0.207 175.055 174.900 -0.087 0.000 0.990 302 G CA 0.381 45.408 45.100 -0.121 0.000 0.627 302 G HN 0.553 nan 8.290 nan 0.000 0.522 303 K N 0.838 121.123 120.400 -0.192 0.000 2.414 303 K HA 0.552 4.874 4.320 0.004 0.000 0.251 303 K C -0.738 175.756 176.600 -0.177 0.000 1.037 303 K CA -0.799 55.437 56.287 -0.086 0.000 0.980 303 K CB -0.157 32.305 32.500 -0.064 0.000 1.280 303 K HN 0.042 nan 8.250 nan 0.000 0.451 304 F N 1.839 121.809 119.950 0.033 0.000 2.412 304 F HA 0.181 4.712 4.527 0.006 0.000 0.348 304 F C 1.316 177.074 175.800 -0.071 0.000 1.102 304 F CA 0.300 58.312 58.000 0.020 0.000 1.196 304 F CB 1.288 40.375 39.000 0.145 0.000 1.144 304 F HN 0.393 nan 8.300 nan 0.000 0.541 305 T N -0.236 114.328 114.554 0.017 0.000 2.883 305 T HA 0.572 4.924 4.350 0.004 0.000 0.296 305 T C -0.903 173.731 174.700 -0.111 0.000 1.117 305 T CA -0.919 61.126 62.100 -0.091 0.000 1.006 305 T CB 1.047 69.908 68.868 -0.011 0.000 1.191 305 T HN 0.241 nan 8.240 nan 0.000 0.508 306 Y N 0.943 121.309 120.300 0.110 0.000 2.295 306 Y HA 0.348 4.899 4.550 0.003 0.000 0.331 306 Y C -1.307 174.637 175.900 0.073 0.000 1.311 306 Y CA -1.882 56.272 58.100 0.091 0.000 1.430 306 Y CB -0.125 38.382 38.460 0.078 0.000 1.339 306 Y HN 0.439 nan 8.280 nan 0.000 0.552 307 P HA -0.191 nan 4.420 nan 0.000 0.218 307 P C 1.267 178.636 177.300 0.115 0.000 1.146 307 P CA 2.492 65.678 63.100 0.143 0.000 0.813 307 P CB -0.090 31.675 31.700 0.109 0.000 0.778 308 T N -5.748 108.888 114.554 0.137 0.000 3.085 308 T HA 0.187 4.539 4.350 0.004 0.000 0.263 308 T C 1.632 176.392 174.700 0.099 0.000 1.127 308 T CA 0.917 63.077 62.100 0.101 0.000 1.103 308 T CB -0.751 68.172 68.868 0.091 0.000 0.921 308 T HN 0.247 nan 8.240 nan 0.000 0.510 309 G N 1.108 109.980 108.800 0.120 0.000 2.195 309 G HA2 -0.238 3.725 3.960 0.004 0.000 0.224 309 G HA3 -0.238 3.725 3.960 0.004 0.000 0.224 309 G C -0.137 174.826 174.900 0.105 0.000 0.990 309 G CA 0.102 45.254 45.100 0.086 0.000 0.639 309 G HN 0.900 nan 8.290 nan 0.000 0.514 310 E N 1.434 121.740 120.200 0.176 0.000 2.392 310 E HA 0.496 4.848 4.350 0.004 0.000 0.264 310 E C 0.395 177.114 176.600 0.198 0.000 1.024 310 E CA 0.074 56.604 56.400 0.216 0.000 0.903 310 E CB 0.373 30.251 29.700 0.296 0.000 0.963 310 E HN 0.189 nan 8.360 nan 0.000 0.432 311 S N 3.383 119.168 115.700 0.141 0.000 2.585 311 S HA 0.163 4.635 4.470 0.004 0.000 0.273 311 S C 0.292 174.947 174.600 0.092 0.000 1.339 311 S CA -0.674 57.572 58.200 0.076 0.000 1.028 311 S CB 0.430 63.681 63.200 0.086 0.000 0.906 311 S HN 0.427 nan 8.310 nan 0.000 0.528 312 L N 2.295 123.498 121.223 -0.032 0.000 2.543 312 L HA 0.024 4.366 4.340 0.004 0.000 0.285 312 L C 1.318 178.325 176.870 0.228 0.000 1.236 312 L CA -0.200 54.648 54.840 0.013 0.000 0.871 312 L CB 0.025 42.108 42.059 0.040 0.000 1.121 312 L HN 0.656 nan 8.230 nan 0.000 0.501 313 V N 0.405 120.550 119.914 0.384 0.000 3.528 313 V HA 0.255 4.378 4.120 0.004 0.000 0.294 313 V C -0.273 176.000 176.094 0.297 0.000 1.404 313 V CA -0.109 62.365 62.300 0.290 0.000 1.065 313 V CB -0.339 31.645 31.823 0.268 0.000 0.904 313 V HN 0.711 nan 8.190 nan 0.000 0.435 314 Y N 0.665 121.054 120.300 0.148 0.000 2.565 314 Y HA 0.666 5.217 4.550 0.002 0.000 0.330 314 Y C -0.909 174.922 175.900 -0.116 0.000 1.150 314 Y CA -0.090 58.025 58.100 0.026 0.000 1.055 314 Y CB 1.682 40.183 38.460 0.068 0.000 1.337 314 Y HN 0.271 nan 8.280 nan 0.000 0.457 315 S N 3.208 118.091 115.700 -1.362 0.000 2.570 315 S HA 0.528 5.000 4.470 0.004 0.000 0.270 315 S C -1.648 171.666 174.600 -2.143 0.000 1.149 315 S CA -0.872 56.206 58.200 -1.869 0.000 0.837 315 S CB 1.915 64.492 63.200 -1.039 0.000 1.124 315 S HN 0.727 nan 8.310 nan 0.000 0.465 316 N N 0.221 117.376 118.700 -2.576 0.000 2.646 316 N HA 0.304 5.047 4.740 0.004 0.000 0.296 316 N C -1.711 173.190 175.510 -1.015 0.000 1.886 316 N CA -0.493 51.650 53.050 -1.512 0.000 0.855 316 N CB 0.130 37.879 38.487 -1.230 0.000 1.336 316 N HN 0.727 nan 8.380 nan 0.000 0.496 317 W N 1.677 122.625 121.300 -0.586 0.000 2.257 317 W HA 0.359 5.022 4.660 0.004 0.000 0.337 317 W C 1.139 177.584 176.519 -0.124 0.000 1.321 317 W CA -0.703 56.502 57.345 -0.234 0.000 1.267 317 W CB 0.491 29.843 29.460 -0.179 0.000 1.187 317 W HN 0.188 nan 8.180 nan 0.000 0.565 318 A N 5.055 128.041 122.820 0.276 0.000 2.366 318 A HA 0.393 4.715 4.320 0.004 0.000 0.249 318 A C -2.197 175.480 177.584 0.155 0.000 1.084 318 A CA -1.357 50.807 52.037 0.211 0.000 0.794 318 A CB -0.421 18.771 19.000 0.320 0.000 1.034 318 A HN 0.414 nan 8.150 nan 0.000 0.491 319 P HA 0.238 nan 4.420 nan 0.000 0.262 319 P C 0.929 178.259 177.300 0.050 0.000 1.182 319 P CA 1.997 65.131 63.100 0.058 0.000 0.761 319 P CB 0.513 32.237 31.700 0.040 0.000 0.795 320 G N 1.110 109.919 108.800 0.015 0.000 2.179 320 G HA2 -0.184 3.778 3.960 0.004 0.000 0.260 320 G HA3 -0.184 3.778 3.960 0.004 0.000 0.260 320 G C 0.026 174.904 174.900 -0.037 0.000 0.977 320 G CA -0.220 44.876 45.100 -0.007 0.000 0.641 320 G HN 0.522 nan 8.290 nan 0.000 0.533 321 E N 0.758 120.933 120.200 -0.042 0.000 2.221 321 E HA 0.550 4.902 4.350 0.004 0.000 0.268 321 E C -2.497 173.796 176.600 -0.511 0.000 0.933 321 E CA -1.906 54.403 56.400 -0.152 0.000 0.809 321 E CB 2.240 31.980 29.700 0.066 0.000 1.190 321 E HN 0.235 nan 8.360 nan 0.000 0.406 322 P HA 0.202 nan 4.420 nan 0.000 0.282 322 P C -0.158 176.954 177.300 -0.314 0.000 1.249 322 P CA -0.337 62.331 63.100 -0.720 0.000 0.806 322 P CB 0.776 31.793 31.700 -1.139 0.000 0.984 323 N N -0.082 118.528 118.700 -0.149 0.000 2.159 323 N HA 0.013 4.755 4.740 0.004 0.000 0.217 323 N C -0.039 175.450 175.510 -0.036 0.000 1.223 323 N CA -0.238 52.764 53.050 -0.080 0.000 0.896 323 N CB -0.680 37.779 38.487 -0.047 0.000 1.064 323 N HN 0.251 nan 8.380 nan 0.000 0.518 324 D N 1.054 121.447 120.400 -0.012 0.000 2.697 324 D HA -0.232 4.410 4.640 0.004 0.000 0.235 324 D C -0.896 175.407 176.300 0.006 0.000 1.167 324 D CA 0.679 54.684 54.000 0.008 0.000 0.656 324 D CB -1.177 39.617 40.800 -0.011 0.000 1.025 324 D HN 0.438 nan 8.370 nan 0.000 0.419 325 D N -0.232 120.178 120.400 0.017 0.000 2.472 325 D HA 0.245 4.887 4.640 0.004 0.000 0.237 325 D C 1.703 178.013 176.300 0.017 0.000 1.141 325 D CA 1.673 55.683 54.000 0.018 0.000 0.875 325 D CB 0.342 41.161 40.800 0.031 0.000 1.192 325 D HN 0.623 nan 8.370 nan 0.000 0.450 326 G N 2.464 111.271 108.800 0.011 0.000 2.196 326 G HA2 -0.302 3.661 3.960 0.004 0.000 0.268 326 G HA3 -0.302 3.661 3.960 0.004 0.000 0.268 326 G C 1.015 175.917 174.900 0.004 0.000 0.975 326 G CA 0.656 45.762 45.100 0.010 0.000 0.648 326 G HN 1.481 nan 8.290 nan 0.000 0.538 327 G N -1.381 107.419 108.800 -0.000 0.000 2.160 327 G HA2 0.140 4.102 3.960 0.004 0.000 0.251 327 G HA3 0.140 4.102 3.960 0.004 0.000 0.251 327 G C 0.546 175.440 174.900 -0.010 0.000 1.008 327 G CA 1.469 46.564 45.100 -0.009 0.000 0.724 327 G HN 2.472 nan 8.290 nan 0.000 0.514 328 S N -1.340 114.360 115.700 -0.001 0.000 2.630 328 S HA 0.506 4.979 4.470 0.004 0.000 0.173 328 S C -0.616 173.992 174.600 0.013 0.000 1.048 328 S CA -0.422 57.777 58.200 -0.002 0.000 1.172 328 S CB 0.635 63.837 63.200 0.002 0.000 1.638 328 S HN 0.385 nan 8.310 nan 0.000 0.429 329 E N 1.085 121.298 120.200 0.021 0.000 2.331 329 E HA 0.291 4.644 4.350 0.004 0.000 0.243 329 E C -0.968 175.673 176.600 0.069 0.000 0.925 329 E CA -0.467 55.967 56.400 0.057 0.000 0.760 329 E CB 1.093 30.842 29.700 0.083 0.000 1.254 329 E HN 0.252 nan 8.360 nan 0.000 0.419 330 D N 0.849 121.254 120.400 0.008 0.000 2.398 330 D HA 0.095 4.737 4.640 0.004 0.000 0.210 330 D C 0.129 176.414 176.300 -0.025 0.000 1.094 330 D CA 0.106 54.074 54.000 -0.052 0.000 0.839 330 D CB 0.368 41.072 40.800 -0.159 0.000 0.963 330 D HN 0.237 nan 8.370 nan 0.000 0.506 331 c N -0.042 118.550 118.600 -0.014 0.000 2.423 331 c HA 0.730 5.302 4.570 0.004 0.000 0.378 331 c C 0.082 174.260 174.090 0.148 0.000 1.244 331 c CA -0.639 55.618 56.329 -0.120 0.000 1.978 331 c CB 2.095 44.356 42.510 -0.414 0.000 2.252 331 c HN -0.078 nan 8.230 nan 0.000 0.526 332 V N 1.459 121.440 119.914 0.112 0.000 2.638 332 V HA 0.498 4.620 4.120 0.004 0.000 0.306 332 V C -0.486 175.611 176.094 0.005 0.000 1.052 332 V CA -0.436 61.878 62.300 0.024 0.000 0.885 332 V CB 1.666 33.347 31.823 -0.237 0.000 0.999 332 V HN 0.995 nan 8.190 nan 0.000 0.424 333 E N 4.537 124.643 120.200 -0.157 0.000 2.244 333 E HA 0.766 5.119 4.350 0.004 0.000 0.266 333 E C -1.172 175.124 176.600 -0.508 0.000 0.914 333 E CA -0.846 55.365 56.400 -0.315 0.000 0.794 333 E CB 3.178 32.662 29.700 -0.361 0.000 1.210 333 E HN 0.632 nan 8.360 nan 0.000 0.414 334 I N 2.828 123.131 120.570 -0.444 0.000 2.406 334 I HA 0.372 4.545 4.170 0.004 0.000 0.290 334 I C -1.269 174.721 176.117 -0.211 0.000 0.999 334 I CA -0.959 60.129 61.300 -0.353 0.000 1.124 334 I CB 0.542 38.387 38.000 -0.259 0.000 1.289 334 I HN 0.518 nan 8.210 nan 0.000 0.441 335 F N 3.653 123.617 119.950 0.023 0.000 2.368 335 F HA 0.248 4.776 4.527 0.002 0.000 0.308 335 F C 2.100 177.902 175.800 0.003 0.000 1.198 335 F CA -0.480 57.524 58.000 0.007 0.000 1.130 335 F CB 0.440 39.457 39.000 0.028 0.000 1.300 335 F HN 0.573 nan 8.300 nan 0.000 0.537 336 T N -2.465 112.224 114.554 0.225 0.000 3.007 336 T HA -0.170 4.182 4.350 0.004 0.000 0.270 336 T C 0.994 175.755 174.700 0.101 0.000 1.107 336 T CA 1.218 63.382 62.100 0.106 0.000 1.118 336 T CB -0.700 68.202 68.868 0.057 0.000 0.889 336 T HN 0.558 nan 8.240 nan 0.000 0.506 337 N N 1.108 119.895 118.700 0.145 0.000 2.322 337 N HA 0.253 4.996 4.740 0.004 0.000 0.194 337 N C 1.541 177.128 175.510 0.128 0.000 1.126 337 N CA 0.492 53.610 53.050 0.112 0.000 0.845 337 N CB -0.360 38.183 38.487 0.094 0.000 0.976 337 N HN 0.572 nan 8.380 nan 0.000 0.475 338 G N -0.362 108.530 108.800 0.154 0.000 2.234 338 G HA2 -0.300 3.662 3.960 0.004 0.000 0.260 338 G HA3 -0.300 3.662 3.960 0.004 0.000 0.260 338 G C -0.002 175.017 174.900 0.198 0.000 0.987 338 G CA 0.338 45.528 45.100 0.150 0.000 0.625 338 G HN 0.380 nan 8.290 nan 0.000 0.532 339 K N -0.162 120.368 120.400 0.217 0.000 2.168 339 K HA 0.412 4.734 4.320 0.004 0.000 0.258 339 K C 0.062 176.810 176.600 0.248 0.000 1.010 339 K CA -0.336 56.067 56.287 0.193 0.000 0.929 339 K CB 0.520 33.168 32.500 0.246 0.000 0.998 339 K HN 0.244 nan 8.250 nan 0.000 0.479 340 W N 0.474 121.664 121.300 -0.184 0.000 2.509 340 W HA 0.361 5.024 4.660 0.005 0.000 0.351 340 W C 0.311 176.772 176.519 -0.097 0.000 1.107 340 W CA -0.755 56.392 57.345 -0.330 0.000 1.264 340 W CB 0.162 29.247 29.460 -0.625 0.000 1.312 340 W HN 0.533 nan 8.180 nan 0.000 0.608 341 N N 1.363 120.100 118.700 0.062 0.000 2.406 341 N HA 0.135 4.877 4.740 0.004 0.000 0.283 341 N C -1.562 174.060 175.510 0.187 0.000 1.074 341 N CA -0.475 52.675 53.050 0.165 0.000 0.916 341 N CB 1.240 39.726 38.487 -0.002 0.000 1.639 341 N HN 0.333 nan 8.380 nan 0.000 0.485 342 D N 1.411 121.947 120.400 0.227 0.000 2.350 342 D HA 0.321 4.963 4.640 0.004 0.000 0.249 342 D C -0.201 176.186 176.300 0.145 0.000 1.119 342 D CA -0.013 54.100 54.000 0.188 0.000 0.886 342 D CB 1.331 42.235 40.800 0.173 0.000 1.195 342 D HN 0.490 nan 8.370 nan 0.000 0.437 343 R N 0.848 121.446 120.500 0.163 0.000 2.771 343 R HA 0.632 4.974 4.340 0.004 0.000 0.274 343 R C -1.318 175.084 176.300 0.170 0.000 0.987 343 R CA -0.777 55.418 56.100 0.159 0.000 0.908 343 R CB 1.633 32.028 30.300 0.157 0.000 1.213 343 R HN 0.515 nan 8.270 nan 0.000 0.468 344 A N 2.105 125.009 122.820 0.140 0.000 2.520 344 A HA 0.113 4.436 4.320 0.004 0.000 0.245 344 A C 0.921 178.603 177.584 0.163 0.000 1.072 344 A CA -0.070 52.034 52.037 0.111 0.000 0.761 344 A CB -0.338 18.718 19.000 0.093 0.000 1.004 344 A HN 0.988 nan 8.150 nan 0.000 0.499 345 c N 2.277 120.907 118.600 0.050 0.000 2.437 345 c HA -0.012 4.560 4.570 0.004 0.000 0.283 345 c C 2.535 176.701 174.090 0.127 0.000 1.424 345 c CA 0.910 57.228 56.329 -0.018 0.000 1.782 345 c CB -1.416 40.986 42.510 -0.179 0.000 1.833 345 c HN 0.996 nan 8.230 nan 0.000 0.532 346 G N 0.134 109.014 108.800 0.135 0.000 2.650 346 G HA2 -0.022 3.940 3.960 0.004 0.000 0.214 346 G HA3 -0.022 3.940 3.960 0.004 0.000 0.214 346 G C 0.614 175.630 174.900 0.193 0.000 1.136 346 G CA 0.239 45.424 45.100 0.141 0.000 0.789 346 G HN 0.462 nan 8.290 nan 0.000 0.536 347 E N 0.659 121.012 120.200 0.256 0.000 2.392 347 E HA 0.230 4.582 4.350 0.004 0.000 0.259 347 E C -0.114 176.667 176.600 0.302 0.000 1.108 347 E CA 0.139 56.675 56.400 0.226 0.000 0.916 347 E CB 0.860 30.664 29.700 0.173 0.000 0.989 347 E HN 0.205 nan 8.360 nan 0.000 0.432 348 K N 2.384 122.881 120.400 0.161 0.000 2.183 348 K HA 0.400 4.722 4.320 0.004 0.000 0.274 348 K C 0.174 176.761 176.600 -0.022 0.000 1.009 348 K CA -0.637 55.742 56.287 0.153 0.000 0.888 348 K CB 1.246 33.815 32.500 0.116 0.000 1.078 348 K HN 0.122 nan 8.250 nan 0.000 0.459 349 R N 1.468 121.915 120.500 -0.087 0.000 2.855 349 R HA 0.348 4.690 4.340 0.004 0.000 0.266 349 R C -0.894 175.362 176.300 -0.074 0.000 1.034 349 R CA -1.345 54.576 56.100 -0.297 0.000 0.944 349 R CB 0.855 30.550 30.300 -1.009 0.000 1.219 349 R HN 0.428 nan 8.270 nan 0.000 0.474 350 L N 1.301 122.468 121.223 -0.093 0.000 2.525 350 L HA 0.066 4.408 4.340 0.004 0.000 0.278 350 L C -0.541 176.315 176.870 -0.025 0.000 1.218 350 L CA 0.368 55.180 54.840 -0.048 0.000 0.878 350 L CB 0.574 42.590 42.059 -0.073 0.000 1.127 350 L HN 0.261 nan 8.230 nan 0.000 0.492 351 V N 6.452 126.331 119.914 -0.058 0.000 2.385 351 V HA 0.370 4.492 4.120 0.004 0.000 0.269 351 V C -0.169 175.860 176.094 -0.107 0.000 1.043 351 V CA -0.411 61.853 62.300 -0.060 0.000 0.906 351 V CB 1.137 32.887 31.823 -0.121 0.000 0.995 351 V HN 0.543 nan 8.190 nan 0.000 0.467 352 V N 4.734 124.617 119.914 -0.051 0.000 2.525 352 V HA 0.443 4.565 4.120 0.004 0.000 0.299 352 V C -0.166 175.923 176.094 -0.009 0.000 1.034 352 V CA -0.491 61.787 62.300 -0.036 0.000 0.863 352 V CB 1.781 33.563 31.823 -0.068 0.000 0.999 352 V HN 0.953 nan 8.190 nan 0.000 0.423 353 c N 3.519 122.118 118.600 -0.001 0.000 2.401 353 c HA 0.815 5.387 4.570 0.004 0.000 0.356 353 c C 0.102 174.101 174.090 -0.151 0.000 1.192 353 c CA -0.745 55.492 56.329 -0.153 0.000 2.028 353 c CB 1.372 43.675 42.510 -0.346 0.000 2.344 353 c HN 1.020 nan 8.230 nan 0.000 0.525 354 E N 0.416 120.385 120.200 -0.384 0.000 2.238 354 E HA 0.784 5.136 4.350 0.004 0.000 0.267 354 E C -1.679 174.519 176.600 -0.668 0.000 0.887 354 E CA -0.336 55.855 56.400 -0.349 0.000 0.769 354 E CB 1.353 30.915 29.700 -0.231 0.000 1.187 354 E HN 0.512 nan 8.360 nan 0.000 0.416 355 F N 0.000 119.892 119.950 -0.097 0.000 2.286 355 F HA 0.000 4.529 4.527 0.003 0.000 0.279 355 F CA 0.000 57.960 58.000 -0.067 0.000 1.383 355 F CB 0.000 38.980 39.000 -0.034 0.000 1.145 355 F HN 0.000 nan 8.300 nan 0.000 0.574