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 1ird_1_B DATA FIRST_RESID 201 DATA SEQUENCE VHLTPEEKSA VTALWGKVNV DEVGGEALGR LLVVYPWTQR FFESFGDLST DATA SEQUENCE PDAVMGNPKV KAHGKKVLGA FSDGLAHLDN LKGTFATLSE LHCDKLHVDP DATA SEQUENCE ENFRLLGNVL VCVLAHHFGK EFTPPVQAAY QKVVAGVANA LAHKYH 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 V HA 0.000 nan 4.120 nan 0.000 0.244 201 V C 0.000 175.851 176.094 -0.405 0.000 1.182 201 V CA 0.000 61.940 62.300 -0.599 0.000 1.235 201 V CB 0.000 31.695 31.823 -0.213 0.000 1.184 202 H N 4.952 124.011 119.070 -0.019 0.000 2.328 202 H HA 0.470 5.026 4.556 -0.000 0.000 0.230 202 H C -0.865 174.444 175.328 -0.032 0.000 1.481 202 H CA -0.540 55.495 56.048 -0.022 0.000 1.306 202 H CB 0.667 30.419 29.762 -0.017 0.000 1.531 202 H HN 0.209 nan 8.280 nan 0.000 0.533 203 L N 2.484 123.737 121.223 0.049 0.000 2.312 203 L HA 0.142 4.482 4.340 -0.001 0.000 0.281 203 L C 1.159 178.028 176.870 -0.003 0.000 1.070 203 L CA -0.315 54.531 54.840 0.010 0.000 0.805 203 L CB 1.628 43.662 42.059 -0.042 0.000 1.174 203 L HN 0.490 nan 8.230 nan 0.000 0.434 204 T N 0.230 114.778 114.554 -0.010 0.000 2.813 204 T HA 0.233 4.583 4.350 -0.001 0.000 0.297 204 T C -1.866 172.818 174.700 -0.027 0.000 1.036 204 T CA -1.383 60.708 62.100 -0.015 0.000 1.044 204 T CB 0.735 69.592 68.868 -0.018 0.000 0.993 204 T HN 0.402 nan 8.240 nan 0.000 0.535 205 P HA -0.085 nan 4.420 nan 0.000 0.216 205 P C 1.325 178.606 177.300 -0.031 0.000 1.150 205 P CA 1.187 64.270 63.100 -0.028 0.000 0.843 205 P CB 0.042 31.730 31.700 -0.021 0.000 0.787 206 E N -0.505 119.678 120.200 -0.028 0.000 2.150 206 E HA -0.173 4.176 4.350 -0.001 0.000 0.193 206 E C 1.937 178.512 176.600 -0.042 0.000 0.985 206 E CA 0.875 57.257 56.400 -0.030 0.000 0.814 206 E CB -0.341 29.344 29.700 -0.025 0.000 0.752 206 E HN 0.424 nan 8.360 nan 0.000 0.466 207 E N 0.886 121.056 120.200 -0.050 0.000 2.106 207 E HA -0.164 4.186 4.350 -0.001 0.000 0.192 207 E C 1.889 178.429 176.600 -0.101 0.000 0.984 207 E CA 0.842 57.197 56.400 -0.074 0.000 0.806 207 E CB 0.037 29.695 29.700 -0.070 0.000 0.750 207 E HN 0.138 nan 8.360 nan 0.000 0.458 208 K N 0.487 120.837 120.400 -0.085 0.000 2.097 208 K HA -0.123 4.197 4.320 -0.001 0.000 0.206 208 K C 2.399 178.953 176.600 -0.078 0.000 1.049 208 K CA 1.216 57.445 56.287 -0.096 0.000 0.933 208 K CB -0.194 32.262 32.500 -0.073 0.000 0.717 208 K HN -0.052 nan 8.250 nan 0.000 0.442 209 S N 0.684 116.353 115.700 -0.052 0.000 2.368 209 S HA -0.151 4.319 4.470 -0.001 0.000 0.225 209 S C 2.088 176.674 174.600 -0.024 0.000 1.030 209 S CA 1.225 59.407 58.200 -0.030 0.000 0.999 209 S CB -0.200 62.988 63.200 -0.021 0.000 0.844 209 S HN 0.359 nan 8.310 nan 0.000 0.459 210 A N 0.862 123.659 122.820 -0.038 0.000 1.883 210 A HA -0.027 4.293 4.320 -0.001 0.000 0.217 210 A C 2.388 179.965 177.584 -0.012 0.000 1.186 210 A CA 1.952 53.974 52.037 -0.025 0.000 0.624 210 A CB -1.181 17.793 19.000 -0.044 0.000 0.822 210 A HN 0.464 nan 8.150 nan 0.000 0.444 211 V N 0.419 120.261 119.914 -0.121 0.000 2.307 211 V HA -0.219 3.900 4.120 -0.001 0.000 0.245 211 V C 3.027 179.115 176.094 -0.010 0.000 1.045 211 V CA 2.492 64.635 62.300 -0.261 0.000 1.024 211 V CB -1.169 30.324 31.823 -0.549 0.000 0.651 211 V HN 0.868 nan 8.190 nan 0.000 0.449 212 T N -1.719 112.828 114.554 -0.011 0.000 2.985 212 T HA 0.026 4.375 4.350 -0.001 0.000 0.266 212 T C 1.893 176.672 174.700 0.133 0.000 1.076 212 T CA 1.153 63.302 62.100 0.082 0.000 1.135 212 T CB -0.226 68.658 68.868 0.027 0.000 0.890 212 T HN 0.405 nan 8.240 nan 0.000 0.480 213 A N 1.371 124.239 122.820 0.080 0.000 1.902 213 A HA 0.131 4.451 4.320 -0.001 0.000 0.217 213 A C 2.285 179.912 177.584 0.070 0.000 1.181 213 A CA 1.431 53.509 52.037 0.070 0.000 0.623 213 A CB -0.927 18.096 19.000 0.039 0.000 0.818 213 A HN 0.461 nan 8.150 nan 0.000 0.443 214 L N -1.533 119.733 121.223 0.072 0.000 2.109 214 L HA -0.075 4.265 4.340 -0.001 0.000 0.207 214 L C 2.277 179.160 176.870 0.021 0.000 1.086 214 L CA 1.389 56.175 54.840 -0.092 0.000 0.760 214 L CB -0.467 41.524 42.059 -0.112 0.000 0.910 214 L HN 0.703 nan 8.230 nan 0.000 0.437 215 W N 0.121 121.455 121.300 0.057 0.000 2.392 215 W HA -0.140 4.521 4.660 0.001 0.000 0.279 215 W C 1.860 178.441 176.519 0.103 0.000 1.225 215 W CA 1.227 58.643 57.345 0.118 0.000 1.233 215 W CB -0.243 29.314 29.460 0.161 0.000 1.122 215 W HN 0.352 nan 8.180 nan 0.000 0.561 216 G N 0.573 109.497 108.800 0.207 0.000 2.509 216 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.218 216 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.218 216 G C 1.431 176.371 174.900 0.067 0.000 1.124 216 G CA 0.576 45.748 45.100 0.119 0.000 0.776 216 G HN 0.271 nan 8.290 nan 0.000 0.547 217 K N -0.212 120.245 120.400 0.096 0.000 2.367 217 K HA 0.236 4.555 4.320 -0.001 0.000 0.194 217 K C 0.256 176.966 176.600 0.184 0.000 1.027 217 K CA -0.334 56.054 56.287 0.170 0.000 1.075 217 K CB 0.978 33.677 32.500 0.332 0.000 0.845 217 K HN 0.099 nan 8.250 nan 0.000 0.529 218 V N 3.145 123.090 119.914 0.052 0.000 2.585 218 V HA -0.049 4.071 4.120 -0.001 0.000 0.296 218 V C 0.380 176.385 176.094 -0.147 0.000 1.035 218 V CA -0.474 61.776 62.300 -0.083 0.000 1.084 218 V CB 0.627 32.121 31.823 -0.548 0.000 0.953 218 V HN 0.298 nan 8.190 nan 0.000 0.483 219 N N 4.277 122.910 118.700 -0.112 0.000 2.399 219 N HA 0.030 4.769 4.740 -0.001 0.000 0.259 219 N C 0.808 176.252 175.510 -0.111 0.000 1.160 219 N CA -0.046 52.943 53.050 -0.102 0.000 0.946 219 N CB 1.577 40.006 38.487 -0.096 0.000 1.156 219 N HN 0.569 nan 8.380 nan 0.000 0.489 220 V N 0.356 120.207 119.914 -0.105 0.000 3.141 220 V HA 0.032 4.152 4.120 -0.001 0.000 0.265 220 V C 0.875 176.955 176.094 -0.022 0.000 1.126 220 V CA 1.077 63.332 62.300 -0.076 0.000 1.141 220 V CB -0.131 31.670 31.823 -0.037 0.000 0.743 220 V HN 0.375 nan 8.190 nan 0.000 0.492 221 D N 0.547 120.932 120.400 -0.025 0.000 2.348 221 D HA 0.048 4.688 4.640 -0.001 0.000 0.211 221 D C 1.847 178.141 176.300 -0.010 0.000 0.998 221 D CA 0.915 54.908 54.000 -0.011 0.000 0.873 221 D CB 0.615 41.406 40.800 -0.015 0.000 0.925 221 D HN 0.695 nan 8.370 nan 0.000 0.524 222 E N -0.542 119.647 120.200 -0.019 0.000 2.399 222 E HA 0.053 4.402 4.350 -0.001 0.000 0.206 222 E C 2.002 178.610 176.600 0.012 0.000 0.812 222 E CA -0.012 56.384 56.400 -0.006 0.000 1.138 222 E CB 0.801 30.488 29.700 -0.021 0.000 1.140 222 E HN -0.087 nan 8.360 nan 0.000 0.536 223 V N 1.225 121.138 119.914 -0.002 0.000 2.515 223 V HA -0.146 3.974 4.120 -0.001 0.000 0.250 223 V C 2.228 178.315 176.094 -0.012 0.000 1.058 223 V CA 2.130 64.425 62.300 -0.007 0.000 1.064 223 V CB -0.641 31.138 31.823 -0.073 0.000 0.675 223 V HN 0.390 nan 8.190 nan 0.000 0.461 224 G N 0.057 108.869 108.800 0.020 0.000 2.408 224 G HA2 -0.102 3.857 3.960 -0.001 0.000 0.217 224 G HA3 -0.102 3.857 3.960 -0.001 0.000 0.217 224 G C 1.613 176.547 174.900 0.057 0.000 1.150 224 G CA 0.795 45.934 45.100 0.064 0.000 0.776 224 G HN 0.568 nan 8.290 nan 0.000 0.542 225 G N 0.514 109.339 108.800 0.042 0.000 2.422 225 G HA2 -0.122 3.837 3.960 -0.001 0.000 0.218 225 G HA3 -0.122 3.837 3.960 -0.001 0.000 0.218 225 G C 1.572 176.481 174.900 0.016 0.000 1.140 225 G CA 1.248 46.369 45.100 0.035 0.000 0.775 225 G HN 0.494 nan 8.290 nan 0.000 0.545 226 E N 0.888 121.093 120.200 0.009 0.000 2.072 226 E HA 0.076 4.425 4.350 -0.001 0.000 0.191 226 E C 2.658 179.237 176.600 -0.034 0.000 0.985 226 E CA 1.385 57.780 56.400 -0.009 0.000 0.801 226 E CB -0.439 29.267 29.700 0.009 0.000 0.750 226 E HN 0.268 nan 8.360 nan 0.000 0.452 227 A N 0.334 123.135 122.820 -0.030 0.000 1.898 227 A HA -0.079 4.241 4.320 -0.001 0.000 0.216 227 A C 2.168 179.760 177.584 0.013 0.000 1.181 227 A CA 1.350 53.372 52.037 -0.025 0.000 0.620 227 A CB -0.757 18.227 19.000 -0.026 0.000 0.819 227 A HN 0.378 nan 8.150 nan 0.000 0.442 228 L N 0.181 121.424 121.223 0.034 0.000 2.056 228 L HA 0.007 4.347 4.340 -0.001 0.000 0.207 228 L C 2.366 179.218 176.870 -0.030 0.000 1.078 228 L CA 2.262 57.118 54.840 0.026 0.000 0.749 228 L CB -1.015 41.074 42.059 0.050 0.000 0.901 228 L HN 0.297 nan 8.230 nan 0.000 0.433 229 G N -0.829 107.955 108.800 -0.027 0.000 2.418 229 G HA2 -0.262 3.698 3.960 -0.001 0.000 0.217 229 G HA3 -0.262 3.698 3.960 -0.001 0.000 0.217 229 G C 1.762 176.627 174.900 -0.058 0.000 1.158 229 G CA 0.773 45.847 45.100 -0.042 0.000 0.771 229 G HN 0.386 nan 8.290 nan 0.000 0.545 230 R N -0.586 119.879 120.500 -0.058 0.000 2.096 230 R HA 0.044 4.383 4.340 -0.001 0.000 0.235 230 R C 2.496 178.747 176.300 -0.081 0.000 1.127 230 R CA 0.937 56.986 56.100 -0.086 0.000 0.968 230 R CB -0.476 29.767 30.300 -0.095 0.000 0.861 230 R HN 0.370 nan 8.270 nan 0.000 0.440 231 L N 1.111 122.327 121.223 -0.011 0.000 2.012 231 L HA -0.188 4.152 4.340 -0.001 0.000 0.210 231 L C 1.922 178.773 176.870 -0.032 0.000 1.073 231 L CA 1.726 56.603 54.840 0.062 0.000 0.748 231 L CB -0.244 41.877 42.059 0.104 0.000 0.891 231 L HN 0.140 nan 8.230 nan 0.000 0.431 232 L N -1.868 119.317 121.223 -0.064 0.000 2.201 232 L HA -0.158 4.181 4.340 -0.001 0.000 0.212 232 L C 2.267 179.074 176.870 -0.106 0.000 1.105 232 L CA 0.601 55.394 54.840 -0.080 0.000 0.775 232 L CB -0.493 41.518 42.059 -0.080 0.000 0.913 232 L HN 0.146 nan 8.230 nan 0.000 0.440 233 V N -1.238 118.603 119.914 -0.122 0.000 2.379 233 V HA -0.134 3.985 4.120 -0.001 0.000 0.243 233 V C 2.244 178.210 176.094 -0.213 0.000 1.035 233 V CA 1.037 63.257 62.300 -0.133 0.000 1.035 233 V CB 0.299 32.054 31.823 -0.114 0.000 0.673 233 V HN 0.150 nan 8.190 nan 0.000 0.457 234 V N -1.468 118.246 119.914 -0.333 0.000 2.591 234 V HA -0.074 4.045 4.120 -0.001 0.000 0.249 234 V C 0.690 176.307 176.094 -0.794 0.000 1.053 234 V CA 1.208 63.153 62.300 -0.592 0.000 1.068 234 V CB -0.498 30.839 31.823 -0.810 0.000 0.689 234 V HN 0.597 nan 8.190 nan 0.000 0.462 235 Y N -0.083 119.996 120.300 -0.368 0.000 2.837 235 Y HA 0.409 4.959 4.550 -0.000 0.000 0.356 235 Y C -2.006 173.337 175.900 -0.929 0.000 1.035 235 Y CA -3.033 54.529 58.100 -0.897 0.000 1.165 235 Y CB 0.488 38.329 38.460 -1.031 0.000 1.147 235 Y HN 0.188 nan 8.280 nan 0.000 0.628 236 P HA -0.107 nan 4.420 nan 0.000 0.233 236 P C 1.265 178.558 177.300 -0.013 0.000 1.167 236 P CA 0.892 63.914 63.100 -0.130 0.000 0.770 236 P CB -0.101 31.598 31.700 -0.002 0.000 0.837 237 W N 0.920 122.307 121.300 0.145 0.000 2.387 237 W HA -0.148 4.512 4.660 -0.001 0.000 0.272 237 W C 1.457 178.091 176.519 0.192 0.000 1.224 237 W CA 1.670 59.093 57.345 0.128 0.000 1.210 237 W CB -2.552 26.976 29.460 0.113 0.000 1.125 237 W HN -0.053 nan 8.180 nan 0.000 0.572 238 T N -1.557 112.900 114.554 -0.161 0.000 3.007 238 T HA -0.194 4.155 4.350 -0.001 0.000 0.270 238 T C 1.529 176.448 174.700 0.364 0.000 1.107 238 T CA 1.548 63.763 62.100 0.192 0.000 1.118 238 T CB -0.594 68.311 68.868 0.062 0.000 0.889 238 T HN 0.495 nan 8.240 nan 0.000 0.506 239 Q N 0.480 120.405 119.800 0.209 0.000 2.291 239 Q HA -0.030 4.310 4.340 -0.001 0.000 0.206 239 Q C 2.454 178.543 176.000 0.149 0.000 0.976 239 Q CA 0.830 56.761 55.803 0.214 0.000 0.875 239 Q CB -0.282 28.521 28.738 0.109 0.000 0.927 239 Q HN 0.563 nan 8.270 nan 0.000 0.450 240 R N 0.163 120.700 120.500 0.062 0.000 2.139 240 R HA -0.168 4.171 4.340 -0.001 0.000 0.243 240 R C 1.051 177.149 176.300 -0.336 0.000 1.145 240 R CA 1.291 57.292 56.100 -0.165 0.000 0.976 240 R CB -0.046 30.071 30.300 -0.306 0.000 0.866 240 R HN 0.233 nan 8.270 nan 0.000 0.449 241 F N -1.562 118.292 119.950 -0.161 0.000 2.797 241 F HA 0.122 4.649 4.527 -0.000 0.000 0.302 241 F C 0.369 175.628 175.800 -0.901 0.000 1.130 241 F CA 0.242 57.939 58.000 -0.506 0.000 1.387 241 F CB 0.512 39.117 39.000 -0.658 0.000 1.107 241 F HN -0.082 nan 8.300 nan 0.000 0.577 242 F N -0.661 119.200 119.950 -0.150 0.000 2.841 242 F HA 0.212 4.739 4.527 -0.001 0.000 0.358 242 F C 1.076 176.741 175.800 -0.225 0.000 1.261 242 F CA -0.522 57.204 58.000 -0.457 0.000 1.233 242 F CB -0.168 38.423 39.000 -0.681 0.000 1.008 242 F HN -0.143 nan 8.300 nan 0.000 0.507 243 E N -0.024 120.167 120.200 -0.015 0.000 2.160 243 E HA -0.205 4.145 4.350 -0.001 0.000 0.195 243 E C 2.153 178.819 176.600 0.110 0.000 0.991 243 E CA 1.586 58.011 56.400 0.043 0.000 0.810 243 E CB -0.277 29.424 29.700 0.001 0.000 0.742 243 E HN 0.350 nan 8.360 nan 0.000 0.466 244 S N -0.237 115.548 115.700 0.141 0.000 2.561 244 S HA 0.021 4.490 4.470 -0.001 0.000 0.225 244 S C 1.465 176.293 174.600 0.379 0.000 0.977 244 S CA -0.015 58.315 58.200 0.217 0.000 0.926 244 S CB -0.514 62.803 63.200 0.196 0.000 0.769 244 S HN 0.271 nan 8.310 nan 0.000 0.533 245 F N 2.316 122.322 119.950 0.094 0.000 2.748 245 F HA 0.234 4.760 4.527 -0.001 0.000 0.299 245 F C 2.072 177.902 175.800 0.050 0.000 1.154 245 F CA 0.029 58.076 58.000 0.079 0.000 1.446 245 F CB -0.174 38.883 39.000 0.096 0.000 1.112 245 F HN 0.572 nan 8.300 nan 0.000 0.584 246 G N 0.509 109.444 108.800 0.225 0.000 2.520 246 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.248 246 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.248 246 G C -0.611 174.353 174.900 0.107 0.000 1.161 246 G CA -0.142 45.032 45.100 0.124 0.000 0.946 246 G HN 0.181 nan 8.290 nan 0.000 0.565 247 D N 1.811 122.254 120.400 0.073 0.000 2.342 247 D HA 0.395 5.034 4.640 -0.001 0.000 0.260 247 D C 1.193 177.530 176.300 0.062 0.000 1.278 247 D CA 0.150 54.183 54.000 0.055 0.000 0.910 247 D CB -0.169 40.651 40.800 0.033 0.000 1.079 247 D HN 0.426 nan 8.370 nan 0.000 0.496 248 L N 2.870 124.131 121.223 0.064 0.000 3.110 248 L HA 0.088 4.428 4.340 -0.001 0.000 0.266 248 L C 1.822 178.711 176.870 0.032 0.000 1.257 248 L CA -0.204 54.668 54.840 0.053 0.000 1.038 248 L CB 0.159 42.261 42.059 0.071 0.000 1.395 248 L HN 0.272 nan 8.230 nan 0.000 0.566 249 S N -1.659 114.057 115.700 0.026 0.000 2.461 249 S HA 0.002 4.472 4.470 -0.001 0.000 0.228 249 S C 0.992 175.598 174.600 0.009 0.000 1.005 249 S CA 0.566 58.778 58.200 0.019 0.000 0.942 249 S CB -0.295 62.916 63.200 0.018 0.000 0.776 249 S HN 0.491 nan 8.310 nan 0.000 0.514 250 T N -3.090 111.466 114.554 0.004 0.000 2.883 250 T HA 0.578 4.928 4.350 -0.001 0.000 0.301 250 T C -2.815 171.878 174.700 -0.012 0.000 1.158 250 T CA -1.751 60.346 62.100 -0.005 0.000 1.007 250 T CB 1.540 70.405 68.868 -0.005 0.000 1.186 250 T HN -0.245 nan 8.240 nan 0.000 0.499 251 P HA -0.065 nan 4.420 nan 0.000 0.216 251 P C 0.899 178.185 177.300 -0.024 0.000 1.153 251 P CA 1.125 64.207 63.100 -0.031 0.000 0.858 251 P CB 0.001 31.677 31.700 -0.040 0.000 0.789 252 D N -1.015 119.374 120.400 -0.019 0.000 2.144 252 D HA -0.104 4.536 4.640 -0.001 0.000 0.199 252 D C 2.006 178.300 176.300 -0.010 0.000 0.984 252 D CA 1.485 55.475 54.000 -0.015 0.000 0.834 252 D CB -0.772 40.020 40.800 -0.013 0.000 0.955 252 D HN 0.053 nan 8.370 nan 0.000 0.465 253 A N 0.366 123.182 122.820 -0.005 0.000 1.898 253 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 253 A C 2.500 180.086 177.584 0.004 0.000 1.181 253 A CA 1.122 53.160 52.037 0.001 0.000 0.620 253 A CB -0.699 18.306 19.000 0.008 0.000 0.819 253 A HN 0.138 nan 8.150 nan 0.000 0.442 254 V N 0.093 120.008 119.914 0.001 0.000 2.295 254 V HA -0.275 3.844 4.120 -0.001 0.000 0.246 254 V C 2.621 178.712 176.094 -0.005 0.000 1.049 254 V CA 2.040 64.342 62.300 0.003 0.000 1.024 254 V CB -0.652 31.164 31.823 -0.012 0.000 0.648 254 V HN 0.510 nan 8.190 nan 0.000 0.447 255 M N 0.352 119.943 119.600 -0.014 0.000 2.394 255 M HA 0.038 4.518 4.480 -0.001 0.000 0.264 255 M C 2.005 178.298 176.300 -0.012 0.000 1.073 255 M CA 1.615 56.905 55.300 -0.016 0.000 1.111 255 M CB -1.436 31.151 32.600 -0.021 0.000 1.401 255 M HN 0.432 nan 8.290 nan 0.000 0.448 256 G N -0.008 108.785 108.800 -0.012 0.000 3.088 256 G HA2 -0.052 3.907 3.960 -0.001 0.000 0.217 256 G HA3 -0.052 3.907 3.960 -0.001 0.000 0.217 256 G C 0.523 175.414 174.900 -0.016 0.000 1.159 256 G CA -0.276 44.816 45.100 -0.013 0.000 0.760 256 G HN 0.352 nan 8.290 nan 0.000 0.550 257 N N 1.464 120.155 118.700 -0.014 0.000 2.431 257 N HA 0.114 4.854 4.740 -0.001 0.000 0.265 257 N C -1.420 174.059 175.510 -0.052 0.000 1.184 257 N CA -1.465 51.570 53.050 -0.024 0.000 0.943 257 N CB 2.048 40.535 38.487 -0.001 0.000 1.080 257 N HN -0.078 nan 8.380 nan 0.000 0.477 258 P HA -0.088 nan 4.420 nan 0.000 0.220 258 P C 0.751 177.973 177.300 -0.130 0.000 1.148 258 P CA 1.276 64.331 63.100 -0.075 0.000 0.803 258 P CB 0.423 32.084 31.700 -0.064 0.000 0.782 259 K N -0.640 119.617 120.400 -0.238 0.000 2.155 259 K HA -0.022 4.298 4.320 -0.001 0.000 0.203 259 K C 1.941 178.273 176.600 -0.446 0.000 1.052 259 K CA 0.783 56.771 56.287 -0.499 0.000 0.948 259 K CB -0.496 31.446 32.500 -0.930 0.000 0.728 259 K HN -0.013 nan 8.250 nan 0.000 0.448 260 V N 1.845 121.643 119.914 -0.193 0.000 2.307 260 V HA -0.261 3.859 4.120 -0.001 0.000 0.245 260 V C 2.336 178.455 176.094 0.041 0.000 1.045 260 V CA 1.685 64.004 62.300 0.032 0.000 1.024 260 V CB -0.341 31.508 31.823 0.043 0.000 0.651 260 V HN 0.317 nan 8.190 nan 0.000 0.449 261 K N 0.271 120.668 120.400 -0.005 0.000 2.026 261 K HA -0.184 4.135 4.320 -0.001 0.000 0.208 261 K C 2.169 178.784 176.600 0.025 0.000 1.048 261 K CA 1.664 57.957 56.287 0.009 0.000 0.929 261 K CB -0.334 32.160 32.500 -0.009 0.000 0.713 261 K HN 0.416 nan 8.250 nan 0.000 0.439 262 A N 0.148 122.971 122.820 0.005 0.000 1.898 262 A HA -0.192 4.127 4.320 -0.001 0.000 0.216 262 A C 1.934 179.572 177.584 0.089 0.000 1.181 262 A CA 1.805 53.857 52.037 0.025 0.000 0.620 262 A CB -0.829 18.166 19.000 -0.008 0.000 0.819 262 A HN 0.538 nan 8.150 nan 0.000 0.442 263 H N -0.451 118.643 119.070 0.041 0.000 2.389 263 H HA 0.022 4.578 4.556 -0.001 0.000 0.299 263 H C 2.195 177.617 175.328 0.156 0.000 1.081 263 H CA 1.585 57.731 56.048 0.163 0.000 1.345 263 H CB -0.428 29.552 29.762 0.364 0.000 1.393 263 H HN 0.372 nan 8.280 nan 0.000 0.520 264 G N 0.288 109.188 108.800 0.166 0.000 2.442 264 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.219 264 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.219 264 G C 1.683 176.631 174.900 0.080 0.000 1.141 264 G CA 0.835 46.002 45.100 0.112 0.000 0.763 264 G HN 0.424 nan 8.290 nan 0.000 0.554 265 K N 0.597 121.031 120.400 0.057 0.000 2.063 265 K HA -0.106 4.213 4.320 -0.001 0.000 0.208 265 K C 2.452 179.083 176.600 0.051 0.000 1.048 265 K CA 1.394 57.713 56.287 0.053 0.000 0.928 265 K CB -0.151 32.370 32.500 0.036 0.000 0.713 265 K HN 0.247 nan 8.250 nan 0.000 0.442 266 K N 0.125 120.523 120.400 -0.003 0.000 2.026 266 K HA -0.112 4.207 4.320 -0.001 0.000 0.208 266 K C 2.042 178.652 176.600 0.016 0.000 1.048 266 K CA 1.516 57.785 56.287 -0.030 0.000 0.929 266 K CB -0.142 32.273 32.500 -0.142 0.000 0.713 266 K HN -0.021 nan 8.250 nan 0.000 0.439 267 V N 1.716 121.643 119.914 0.022 0.000 2.287 267 V HA -0.247 3.873 4.120 -0.001 0.000 0.248 267 V C 2.224 178.506 176.094 0.314 0.000 1.053 267 V CA 1.558 63.951 62.300 0.155 0.000 1.027 267 V CB -0.379 31.576 31.823 0.219 0.000 0.646 267 V HN 0.242 nan 8.190 nan 0.000 0.447 268 L N 0.917 122.322 121.223 0.303 0.000 2.141 268 L HA 0.010 4.350 4.340 -0.001 0.000 0.209 268 L C 2.343 179.461 176.870 0.414 0.000 1.094 268 L CA 2.077 57.172 54.840 0.424 0.000 0.763 268 L CB -1.032 41.185 42.059 0.263 0.000 0.908 268 L HN 0.302 nan 8.230 nan 0.000 0.437 269 G N -1.258 107.690 108.800 0.246 0.000 2.422 269 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.218 269 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.218 269 G C 1.618 176.606 174.900 0.147 0.000 1.146 269 G CA 0.696 45.910 45.100 0.189 0.000 0.769 269 G HN 0.563 nan 8.290 nan 0.000 0.547 270 A N 0.430 123.311 122.820 0.101 0.000 1.902 270 A HA 0.135 4.454 4.320 -0.001 0.000 0.217 270 A C 2.157 179.788 177.584 0.079 0.000 1.181 270 A CA 1.211 53.233 52.037 -0.025 0.000 0.623 270 A CB -0.554 18.411 19.000 -0.059 0.000 0.818 270 A HN 0.305 nan 8.150 nan 0.000 0.443 271 F N 0.715 120.796 119.950 0.218 0.000 2.126 271 F HA -0.187 4.340 4.527 0.000 0.000 0.299 271 F C 2.862 178.683 175.800 0.034 0.000 1.096 271 F CA 1.728 59.831 58.000 0.172 0.000 1.255 271 F CB -0.249 38.868 39.000 0.195 0.000 0.997 271 F HN 0.148 nan 8.300 nan 0.000 0.479 272 S N -0.519 115.389 115.700 0.348 0.000 2.368 272 S HA -0.240 4.229 4.470 -0.001 0.000 0.225 272 S C 1.755 176.416 174.600 0.102 0.000 1.030 272 S CA 1.494 59.839 58.200 0.241 0.000 0.999 272 S CB -0.407 63.068 63.200 0.458 0.000 0.844 272 S HN 0.374 nan 8.310 nan 0.000 0.459 273 D N 1.100 121.554 120.400 0.089 0.000 2.097 273 D HA -0.064 4.576 4.640 -0.001 0.000 0.195 273 D C 2.121 178.472 176.300 0.086 0.000 0.989 273 D CA 1.405 55.435 54.000 0.051 0.000 0.827 273 D CB -0.788 39.938 40.800 -0.123 0.000 0.966 273 D HN 0.384 nan 8.370 nan 0.000 0.456 274 G N 0.690 109.531 108.800 0.067 0.000 2.440 274 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.218 274 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.218 274 G C 1.934 176.874 174.900 0.066 0.000 1.154 274 G CA 0.590 45.798 45.100 0.180 0.000 0.767 274 G HN 0.358 nan 8.290 nan 0.000 0.552 275 L N 0.513 121.705 121.223 -0.051 0.000 2.127 275 L HA -0.086 4.253 4.340 -0.001 0.000 0.211 275 L C 3.230 180.035 176.870 -0.109 0.000 1.089 275 L CA 0.995 55.733 54.840 -0.169 0.000 0.757 275 L CB -0.232 41.572 42.059 -0.424 0.000 0.899 275 L HN 0.343 nan 8.230 nan 0.000 0.434 276 A N -2.129 120.659 122.820 -0.054 0.000 2.169 276 A HA -0.064 4.256 4.320 -0.001 0.000 0.212 276 A C 0.937 178.301 177.584 -0.366 0.000 1.153 276 A CA 0.597 52.539 52.037 -0.158 0.000 0.756 276 A CB -0.270 18.658 19.000 -0.120 0.000 0.813 276 A HN 0.489 nan 8.150 nan 0.000 0.471 277 H N -0.665 118.376 119.070 -0.050 0.000 2.716 277 H HA 0.266 4.820 4.556 -0.002 0.000 0.230 277 H C 0.376 175.684 175.328 -0.034 0.000 1.401 277 H CA -0.310 55.713 56.048 -0.043 0.000 1.168 277 H CB 0.148 29.880 29.762 -0.051 0.000 1.935 277 H HN 0.273 nan 8.280 nan 0.000 0.538 278 L N -0.159 121.075 121.223 0.019 0.000 2.353 278 L HA -0.120 4.219 4.340 -0.001 0.000 0.220 278 L C 1.299 178.167 176.870 -0.005 0.000 1.133 278 L CA 1.254 56.093 54.840 -0.003 0.000 0.798 278 L CB 0.028 42.059 42.059 -0.047 0.000 0.922 278 L HN 0.271 nan 8.230 nan 0.000 0.445 279 D N -0.568 119.834 120.400 0.004 0.000 2.340 279 D HA -0.004 4.636 4.640 -0.001 0.000 0.217 279 D C 0.342 176.644 176.300 0.005 0.000 1.081 279 D CA 0.332 54.327 54.000 -0.007 0.000 0.842 279 D CB 0.224 41.017 40.800 -0.013 0.000 0.934 279 D HN 0.177 nan 8.370 nan 0.000 0.511 280 N N 0.893 119.612 118.700 0.032 0.000 2.639 280 N HA 0.075 4.815 4.740 -0.001 0.000 0.265 280 N C 0.766 176.288 175.510 0.020 0.000 1.689 280 N CA -0.109 52.947 53.050 0.011 0.000 0.813 280 N CB 0.011 38.502 38.487 0.007 0.000 1.353 280 N HN -0.079 nan 8.380 nan 0.000 0.510 281 L N -0.087 121.159 121.223 0.038 0.000 2.131 281 L HA -0.060 4.280 4.340 -0.001 0.000 0.210 281 L C 2.401 179.344 176.870 0.123 0.000 1.092 281 L CA 0.906 55.819 54.840 0.123 0.000 0.759 281 L CB -0.105 41.990 42.059 0.060 0.000 0.903 281 L HN 0.376 nan 8.230 nan 0.000 0.435 282 K N 0.570 120.968 120.400 -0.003 0.000 2.026 282 K HA -0.155 4.165 4.320 -0.001 0.000 0.208 282 K C 1.983 178.546 176.600 -0.060 0.000 1.048 282 K CA 1.609 57.856 56.287 -0.067 0.000 0.929 282 K CB -0.256 32.129 32.500 -0.192 0.000 0.713 282 K HN 0.335 nan 8.250 nan 0.000 0.439 283 G N 0.132 108.885 108.800 -0.077 0.000 2.402 283 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.216 283 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.216 283 G C 1.446 176.259 174.900 -0.145 0.000 1.162 283 G CA 1.248 46.287 45.100 -0.102 0.000 0.777 283 G HN 0.338 nan 8.290 nan 0.000 0.539 284 T N 0.762 115.209 114.554 -0.178 0.000 2.720 284 T HA -0.092 4.257 4.350 -0.001 0.000 0.268 284 T C 1.623 176.034 174.700 -0.482 0.000 1.037 284 T CA 0.965 62.844 62.100 -0.368 0.000 1.144 284 T CB -0.279 68.361 68.868 -0.381 0.000 0.864 284 T HN 0.262 nan 8.240 nan 0.000 0.444 285 F N 0.454 120.301 119.950 -0.172 0.000 2.664 285 F HA 0.503 5.028 4.527 -0.002 0.000 0.303 285 F C 2.005 177.721 175.800 -0.140 0.000 1.092 285 F CA -0.519 57.374 58.000 -0.178 0.000 1.305 285 F CB -0.286 38.584 39.000 -0.217 0.000 1.054 285 F HN 0.077 nan 8.300 nan 0.000 0.565 286 A N 0.397 123.205 122.820 -0.019 0.000 1.883 286 A HA -0.264 4.056 4.320 -0.001 0.000 0.217 286 A C 2.426 180.000 177.584 -0.017 0.000 1.186 286 A CA 2.655 54.686 52.037 -0.010 0.000 0.624 286 A CB -1.298 17.682 19.000 -0.033 0.000 0.822 286 A HN 0.400 nan 8.150 nan 0.000 0.444 287 T N -1.899 112.627 114.554 -0.046 0.000 2.904 287 T HA 0.010 4.360 4.350 -0.001 0.000 0.267 287 T C 1.796 176.490 174.700 -0.009 0.000 1.059 287 T CA 1.331 63.410 62.100 -0.036 0.000 1.137 287 T CB -0.489 68.349 68.868 -0.049 0.000 0.879 287 T HN 0.278 nan 8.240 nan 0.000 0.467 288 L N 1.020 122.245 121.223 0.004 0.000 2.201 288 L HA 0.007 4.346 4.340 -0.001 0.000 0.212 288 L C 3.157 180.093 176.870 0.111 0.000 1.105 288 L CA 1.043 55.942 54.840 0.098 0.000 0.775 288 L CB -0.544 41.562 42.059 0.077 0.000 0.913 288 L HN 0.362 nan 8.230 nan 0.000 0.440 289 S N -0.110 115.598 115.700 0.014 0.000 2.368 289 S HA -0.179 4.290 4.470 -0.001 0.000 0.224 289 S C 1.802 176.367 174.600 -0.058 0.000 1.029 289 S CA 1.258 59.433 58.200 -0.043 0.000 0.988 289 S CB -0.027 63.158 63.200 -0.025 0.000 0.838 289 S HN 0.437 nan 8.310 nan 0.000 0.462 290 E N 0.512 120.685 120.200 -0.046 0.000 2.085 290 E HA -0.189 4.161 4.350 -0.001 0.000 0.194 290 E C 2.074 178.623 176.600 -0.086 0.000 0.994 290 E CA 1.453 57.809 56.400 -0.073 0.000 0.801 290 E CB -0.325 29.345 29.700 -0.050 0.000 0.743 290 E HN 0.428 nan 8.360 nan 0.000 0.453 291 L N 0.483 121.675 121.223 -0.051 0.000 1.994 291 L HA -0.178 4.161 4.340 -0.001 0.000 0.208 291 L C 1.941 178.712 176.870 -0.164 0.000 1.071 291 L CA 2.072 56.847 54.840 -0.109 0.000 0.745 291 L CB -0.439 41.555 42.059 -0.108 0.000 0.892 291 L HN 0.064 nan 8.230 nan 0.000 0.431 292 H N -1.992 117.021 119.070 -0.096 0.000 2.470 292 H HA 0.013 4.569 4.556 -0.001 0.000 0.289 292 H C 2.118 177.440 175.328 -0.010 0.000 1.033 292 H CA 1.531 57.562 56.048 -0.029 0.000 1.331 292 H CB -0.182 29.581 29.762 0.002 0.000 1.414 292 H HN 0.412 nan 8.280 nan 0.000 0.545 293 C N -0.351 118.910 119.300 -0.066 0.000 2.611 293 C HA 0.011 4.471 4.460 -0.001 0.000 0.283 293 C C 2.167 176.971 174.990 -0.309 0.000 1.340 293 C CA 0.307 59.076 59.018 -0.414 0.000 1.716 293 C CB -0.020 27.134 27.740 -0.977 0.000 2.134 293 C HN 0.558 nan 8.230 nan 0.000 0.526 294 D N 0.734 120.970 120.400 -0.274 0.000 2.162 294 D HA -0.063 4.577 4.640 -0.001 0.000 0.203 294 D C 2.051 178.131 176.300 -0.366 0.000 0.967 294 D CA 1.215 55.091 54.000 -0.207 0.000 0.840 294 D CB -0.184 40.544 40.800 -0.121 0.000 0.972 294 D HN 0.366 nan 8.370 nan 0.000 0.482 295 K N 0.110 120.301 120.400 -0.349 0.000 2.190 295 K HA 0.187 4.507 4.320 -0.001 0.000 0.202 295 K C 1.924 178.248 176.600 -0.461 0.000 1.045 295 K CA 0.407 56.494 56.287 -0.333 0.000 0.976 295 K CB 0.043 32.439 32.500 -0.174 0.000 0.849 295 K HN -0.002 nan 8.250 nan 0.000 0.468 296 L N -0.093 120.924 121.223 -0.344 0.000 2.477 296 L HA 0.096 4.436 4.340 -0.001 0.000 0.220 296 L C -0.169 176.748 176.870 0.078 0.000 1.106 296 L CA 0.098 54.869 54.840 -0.115 0.000 0.851 296 L CB -0.221 41.766 42.059 -0.121 0.000 0.994 296 L HN 0.406 nan 8.230 nan 0.000 0.462 297 H N -1.202 117.981 119.070 0.188 0.000 2.791 297 H HA -0.106 4.450 4.556 -0.001 0.000 0.302 297 H C -0.018 175.496 175.328 0.309 0.000 1.198 297 H CA 0.129 56.341 56.048 0.273 0.000 1.145 297 H CB -2.293 27.598 29.762 0.215 0.000 1.385 297 H HN 0.056 nan 8.280 nan 0.000 0.409 298 V N 1.404 121.472 119.914 0.257 0.000 2.521 298 V HA -0.020 4.100 4.120 -0.001 0.000 0.286 298 V C 1.346 177.468 176.094 0.046 0.000 1.034 298 V CA -0.075 62.249 62.300 0.039 0.000 1.045 298 V CB 1.494 33.264 31.823 -0.089 0.000 0.974 298 V HN 0.327 nan 8.190 nan 0.000 0.480 299 D N 7.714 128.097 120.400 -0.028 0.000 2.458 299 D HA 0.052 4.692 4.640 -0.001 0.000 0.243 299 D C -1.375 174.622 176.300 -0.506 0.000 1.146 299 D CA -1.226 52.637 54.000 -0.228 0.000 0.877 299 D CB 1.941 42.651 40.800 -0.151 0.000 1.176 299 D HN 0.307 nan 8.370 nan 0.000 0.461 300 P HA -0.117 nan 4.420 nan 0.000 0.226 300 P C 0.964 177.929 177.300 -0.557 0.000 1.153 300 P CA 0.632 63.159 63.100 -0.954 0.000 0.777 300 P CB 0.378 31.885 31.700 -0.321 0.000 0.794 301 E N 1.138 121.154 120.200 -0.306 0.000 2.171 301 E HA -0.191 4.158 4.350 -0.001 0.000 0.197 301 E C 1.769 178.301 176.600 -0.114 0.000 0.997 301 E CA 1.343 57.652 56.400 -0.152 0.000 0.810 301 E CB -0.842 28.795 29.700 -0.104 0.000 0.738 301 E HN 0.151 nan 8.360 nan 0.000 0.467 302 N N -0.416 118.187 118.700 -0.162 0.000 2.381 302 N HA -0.115 4.624 4.740 -0.001 0.000 0.182 302 N C 1.205 176.775 175.510 0.100 0.000 1.025 302 N CA 0.828 53.869 53.050 -0.015 0.000 0.888 302 N CB -0.205 38.318 38.487 0.060 0.000 0.965 302 N HN 0.242 nan 8.380 nan 0.000 0.438 303 F N 1.585 121.553 119.950 0.030 0.000 2.186 303 F HA 0.015 4.542 4.527 -0.001 0.000 0.299 303 F C 2.518 178.339 175.800 0.036 0.000 1.090 303 F CA 0.366 58.372 58.000 0.009 0.000 1.307 303 F CB -0.966 38.009 39.000 -0.041 0.000 1.019 303 F HN 0.014 nan 8.300 nan 0.000 0.489 304 R N 0.792 121.402 120.500 0.183 0.000 2.081 304 R HA -0.131 4.209 4.340 -0.001 0.000 0.235 304 R C 2.175 178.530 176.300 0.091 0.000 1.131 304 R CA 1.221 57.393 56.100 0.120 0.000 0.960 304 R CB -0.436 29.905 30.300 0.069 0.000 0.856 304 R HN 0.295 nan 8.270 nan 0.000 0.436 305 L N 0.589 121.828 121.223 0.027 0.000 2.046 305 L HA -0.201 4.139 4.340 -0.001 0.000 0.208 305 L C 2.498 179.409 176.870 0.067 0.000 1.077 305 L CA 0.698 55.502 54.840 -0.061 0.000 0.747 305 L CB -0.493 41.357 42.059 -0.347 0.000 0.896 305 L HN 0.268 nan 8.230 nan 0.000 0.432 306 L N 0.342 121.645 121.223 0.135 0.000 2.093 306 L HA -0.049 4.291 4.340 -0.001 0.000 0.208 306 L C 2.343 179.324 176.870 0.186 0.000 1.085 306 L CA 2.008 56.961 54.840 0.188 0.000 0.755 306 L CB -1.074 41.137 42.059 0.253 0.000 0.904 306 L HN 0.125 nan 8.230 nan 0.000 0.435 307 G N -0.796 108.140 108.800 0.228 0.000 2.418 307 G HA2 -0.306 3.653 3.960 -0.001 0.000 0.217 307 G HA3 -0.306 3.653 3.960 -0.001 0.000 0.217 307 G C 1.436 176.398 174.900 0.102 0.000 1.158 307 G CA 0.816 46.035 45.100 0.199 0.000 0.771 307 G HN 0.438 nan 8.290 nan 0.000 0.545 308 N N 0.095 118.863 118.700 0.114 0.000 2.270 308 N HA -0.046 4.693 4.740 -0.001 0.000 0.181 308 N C 2.297 177.853 175.510 0.076 0.000 1.016 308 N CA 0.612 53.723 53.050 0.101 0.000 0.870 308 N CB -0.221 38.333 38.487 0.112 0.000 0.979 308 N HN 0.182 nan 8.380 nan 0.000 0.431 309 V N 1.118 121.086 119.914 0.091 0.000 2.343 309 V HA -0.170 3.950 4.120 -0.001 0.000 0.247 309 V C 2.301 178.370 176.094 -0.042 0.000 1.051 309 V CA 0.992 63.322 62.300 0.049 0.000 1.036 309 V CB -0.496 31.383 31.823 0.095 0.000 0.654 309 V HN 0.217 nan 8.190 nan 0.000 0.451 310 L N 0.028 121.213 121.223 -0.062 0.000 2.042 310 L HA -0.125 4.215 4.340 -0.001 0.000 0.210 310 L C 2.357 179.118 176.870 -0.182 0.000 1.076 310 L CA 1.853 56.598 54.840 -0.158 0.000 0.749 310 L CB -0.560 41.327 42.059 -0.287 0.000 0.893 310 L HN 0.126 nan 8.230 nan 0.000 0.432 311 V N -1.102 118.752 119.914 -0.101 0.000 2.332 311 V HA -0.374 3.745 4.120 -0.001 0.000 0.248 311 V C 2.651 178.602 176.094 -0.239 0.000 1.055 311 V CA 1.957 64.194 62.300 -0.105 0.000 1.038 311 V CB -0.860 31.028 31.823 0.108 0.000 0.651 311 V HN 0.657 nan 8.190 nan 0.000 0.450 312 C N -0.719 118.500 119.300 -0.135 0.000 2.413 312 C HA -0.117 4.343 4.460 -0.001 0.000 0.276 312 C C 2.745 177.591 174.990 -0.241 0.000 1.248 312 C CA 0.904 59.833 59.018 -0.148 0.000 1.742 312 C CB -0.890 26.800 27.740 -0.083 0.000 2.017 312 C HN 0.453 nan 8.230 nan 0.000 0.481 313 V N 0.996 120.742 119.914 -0.280 0.000 2.343 313 V HA -0.217 3.902 4.120 -0.001 0.000 0.247 313 V C 2.322 178.092 176.094 -0.539 0.000 1.051 313 V CA 1.851 63.905 62.300 -0.409 0.000 1.036 313 V CB -0.609 30.984 31.823 -0.383 0.000 0.654 313 V HN 0.557 nan 8.190 nan 0.000 0.451 314 L N 0.114 121.031 121.223 -0.510 0.000 2.046 314 L HA -0.162 4.177 4.340 -0.001 0.000 0.208 314 L C 2.762 179.237 176.870 -0.659 0.000 1.077 314 L CA 1.537 56.066 54.840 -0.518 0.000 0.747 314 L CB -0.897 40.703 42.059 -0.764 0.000 0.896 314 L HN 0.359 nan 8.230 nan 0.000 0.432 315 A N -0.818 121.438 122.820 -0.939 0.000 1.883 315 A HA -0.296 4.024 4.320 -0.001 0.000 0.217 315 A C 2.289 179.813 177.584 -0.099 0.000 1.186 315 A CA 1.877 53.619 52.037 -0.491 0.000 0.624 315 A CB -1.031 17.839 19.000 -0.217 0.000 0.822 315 A HN 0.536 nan 8.150 nan 0.000 0.444 316 H N -1.348 117.594 119.070 -0.213 0.000 2.321 316 H HA -0.167 4.388 4.556 -0.001 0.000 0.300 316 H C 1.958 177.292 175.328 0.010 0.000 1.087 316 H CA 2.013 58.006 56.048 -0.090 0.000 1.319 316 H CB -0.148 29.538 29.762 -0.126 0.000 1.379 316 H HN 0.777 nan 8.280 nan 0.000 0.501 317 H N -1.773 117.116 119.070 -0.302 0.000 2.470 317 H HA -0.051 4.504 4.556 -0.001 0.000 0.289 317 H C 1.227 176.165 175.328 -0.651 0.000 1.033 317 H CA 0.706 56.425 56.048 -0.548 0.000 1.331 317 H CB 0.282 29.657 29.762 -0.646 0.000 1.414 317 H HN 0.321 nan 8.280 nan 0.000 0.545 318 F N -0.230 119.714 119.950 -0.009 0.000 2.720 318 F HA 0.201 4.728 4.527 -0.000 0.000 0.301 318 F C 1.817 177.650 175.800 0.055 0.000 1.103 318 F CA 0.325 58.344 58.000 0.031 0.000 1.291 318 F CB 0.695 39.749 39.000 0.089 0.000 1.086 318 F HN 0.207 nan 8.300 nan 0.000 0.592 319 G N 1.478 110.371 108.800 0.155 0.000 2.611 319 G HA2 -0.506 3.454 3.960 -0.001 0.000 0.301 319 G HA3 -0.506 3.454 3.960 -0.001 0.000 0.301 319 G C 1.088 176.100 174.900 0.186 0.000 1.233 319 G CA 0.752 45.926 45.100 0.123 0.000 0.993 319 G HN 0.356 nan 8.290 nan 0.000 0.553 320 K N 0.716 121.196 120.400 0.133 0.000 2.209 320 K HA -0.016 4.304 4.320 -0.001 0.000 0.204 320 K C 2.243 178.928 176.600 0.141 0.000 1.048 320 K CA 2.177 58.535 56.287 0.119 0.000 0.940 320 K CB -0.221 32.326 32.500 0.078 0.000 0.729 320 K HN 0.590 nan 8.250 nan 0.000 0.451 321 E N -0.529 119.781 120.200 0.184 0.000 2.268 321 E HA -0.147 4.202 4.350 -0.001 0.000 0.195 321 E C -0.223 176.500 176.600 0.203 0.000 0.995 321 E CA 0.292 56.801 56.400 0.183 0.000 0.836 321 E CB 0.004 29.846 29.700 0.236 0.000 0.763 321 E HN 0.255 nan 8.360 nan 0.000 0.491 322 F N 2.623 122.636 119.950 0.104 0.000 2.640 322 F HA 0.033 4.559 4.527 -0.001 0.000 0.354 322 F C 0.508 176.348 175.800 0.066 0.000 1.213 322 F CA -0.347 57.700 58.000 0.077 0.000 1.314 322 F CB -0.453 38.605 39.000 0.097 0.000 1.679 322 F HN -0.226 nan 8.300 nan 0.000 0.622 323 T N 1.249 115.746 114.554 -0.095 0.000 2.802 323 T HA 0.172 4.522 4.350 -0.001 0.000 0.305 323 T C -1.560 173.038 174.700 -0.170 0.000 1.053 323 T CA -1.361 60.693 62.100 -0.078 0.000 1.058 323 T CB 0.967 69.806 68.868 -0.049 0.000 0.988 323 T HN 0.145 nan 8.240 nan 0.000 0.539 324 P HA -0.022 nan 4.420 nan 0.000 0.216 324 P C -1.465 175.768 177.300 -0.110 0.000 1.153 324 P CA 1.243 64.293 63.100 -0.083 0.000 0.858 324 P CB -1.118 30.565 31.700 -0.028 0.000 0.789 325 P HA -0.079 nan 4.420 nan 0.000 0.217 325 P C 1.574 178.802 177.300 -0.120 0.000 1.151 325 P CA 0.940 63.990 63.100 -0.084 0.000 0.828 325 P CB -0.427 31.238 31.700 -0.058 0.000 0.788 326 V N 0.198 120.004 119.914 -0.180 0.000 2.343 326 V HA -0.276 3.844 4.120 -0.001 0.000 0.247 326 V C 2.745 178.655 176.094 -0.306 0.000 1.051 326 V CA 1.957 64.129 62.300 -0.213 0.000 1.036 326 V CB -1.254 30.419 31.823 -0.251 0.000 0.654 326 V HN 0.195 nan 8.190 nan 0.000 0.451 327 Q N 0.038 119.483 119.800 -0.591 0.000 2.096 327 Q HA -0.237 4.102 4.340 -0.001 0.000 0.204 327 Q C 2.252 178.228 176.000 -0.040 0.000 0.982 327 Q CA 2.112 57.668 55.803 -0.413 0.000 0.850 327 Q CB -0.292 28.275 28.738 -0.285 0.000 0.901 327 Q HN 0.624 nan 8.270 nan 0.000 0.422 328 A N 0.741 123.526 122.820 -0.059 0.000 1.933 328 A HA -0.135 4.185 4.320 -0.001 0.000 0.218 328 A C 2.273 179.860 177.584 0.006 0.000 1.175 328 A CA 1.752 53.786 52.037 -0.006 0.000 0.628 328 A CB -0.939 18.047 19.000 -0.023 0.000 0.814 328 A HN 0.580 nan 8.150 nan 0.000 0.444 329 A N -1.544 121.259 122.820 -0.028 0.000 1.898 329 A HA -0.068 4.251 4.320 -0.001 0.000 0.216 329 A C 2.071 179.609 177.584 -0.078 0.000 1.181 329 A CA 1.488 53.482 52.037 -0.071 0.000 0.620 329 A CB -0.808 18.114 19.000 -0.130 0.000 0.819 329 A HN 0.572 nan 8.150 nan 0.000 0.442 330 Y N 0.294 120.599 120.300 0.007 0.000 2.274 330 Y HA -0.198 4.352 4.550 0.000 0.000 0.290 330 Y C 2.794 178.745 175.900 0.084 0.000 1.145 330 Y CA 1.616 59.761 58.100 0.075 0.000 1.203 330 Y CB -0.015 38.567 38.460 0.204 0.000 0.984 330 Y HN 0.323 nan 8.280 nan 0.000 0.533 331 Q N 0.465 120.392 119.800 0.211 0.000 2.119 331 Q HA -0.173 4.167 4.340 -0.001 0.000 0.201 331 Q C 1.984 178.052 176.000 0.113 0.000 0.972 331 Q CA 1.255 57.152 55.803 0.156 0.000 0.847 331 Q CB -0.263 28.547 28.738 0.121 0.000 0.903 331 Q HN 0.522 nan 8.270 nan 0.000 0.433 332 K N 0.086 120.534 120.400 0.079 0.000 2.057 332 K HA -0.094 4.225 4.320 -0.001 0.000 0.207 332 K C 2.223 178.851 176.600 0.046 0.000 1.049 332 K CA 1.275 57.605 56.287 0.071 0.000 0.931 332 K CB -0.115 32.422 32.500 0.061 0.000 0.714 332 K HN -0.001 nan 8.250 nan 0.000 0.440 333 V N 1.507 121.436 119.914 0.025 0.000 2.261 333 V HA -0.234 3.885 4.120 -0.001 0.000 0.246 333 V C 2.434 178.586 176.094 0.096 0.000 1.047 333 V CA 2.047 64.359 62.300 0.019 0.000 1.015 333 V CB -0.633 31.166 31.823 -0.039 0.000 0.642 333 V HN 0.256 nan 8.190 nan 0.000 0.446 334 V N -0.899 119.117 119.914 0.169 0.000 2.548 334 V HA -0.044 4.076 4.120 -0.001 0.000 0.249 334 V C 2.450 178.621 176.094 0.129 0.000 1.055 334 V CA 1.660 64.097 62.300 0.228 0.000 1.065 334 V CB -1.223 30.750 31.823 0.250 0.000 0.681 334 V HN 0.377 nan 8.190 nan 0.000 0.462 335 A N 1.546 124.424 122.820 0.096 0.000 1.902 335 A HA 0.052 4.371 4.320 -0.001 0.000 0.217 335 A C 2.391 179.986 177.584 0.018 0.000 1.181 335 A CA 1.994 54.072 52.037 0.068 0.000 0.623 335 A CB -1.489 17.557 19.000 0.076 0.000 0.818 335 A HN 0.692 nan 8.150 nan 0.000 0.443 336 G N -0.743 108.052 108.800 -0.009 0.000 2.408 336 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.217 336 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.217 336 G C 1.492 176.296 174.900 -0.161 0.000 1.150 336 G CA 1.148 46.209 45.100 -0.066 0.000 0.776 336 G HN 0.305 nan 8.290 nan 0.000 0.542 337 V N 1.523 121.305 119.914 -0.220 0.000 2.295 337 V HA -0.124 3.996 4.120 -0.001 0.000 0.246 337 V C 3.324 179.087 176.094 -0.552 0.000 1.049 337 V CA 2.011 63.952 62.300 -0.598 0.000 1.024 337 V CB -0.801 30.657 31.823 -0.608 0.000 0.648 337 V HN 0.463 nan 8.190 nan 0.000 0.447 338 A N 0.214 122.905 122.820 -0.214 0.000 1.902 338 A HA -0.287 4.032 4.320 -0.001 0.000 0.217 338 A C 2.218 179.820 177.584 0.030 0.000 1.181 338 A CA 2.120 54.132 52.037 -0.041 0.000 0.623 338 A CB -0.844 18.236 19.000 0.134 0.000 0.818 338 A HN 0.633 nan 8.150 nan 0.000 0.443 339 N N 0.277 118.992 118.700 0.025 0.000 2.188 339 N HA -0.123 4.617 4.740 -0.001 0.000 0.184 339 N C 1.895 177.456 175.510 0.086 0.000 1.018 339 N CA 1.370 54.498 53.050 0.130 0.000 0.858 339 N CB -0.194 38.351 38.487 0.096 0.000 0.989 339 N HN 0.372 nan 8.380 nan 0.000 0.426 340 A N 1.156 123.924 122.820 -0.088 0.000 1.930 340 A HA -0.067 4.253 4.320 -0.001 0.000 0.217 340 A C 2.115 179.625 177.584 -0.123 0.000 1.175 340 A CA 0.628 52.605 52.037 -0.101 0.000 0.627 340 A CB -0.628 18.272 19.000 -0.167 0.000 0.815 340 A HN 0.334 nan 8.150 nan 0.000 0.443 341 L N -0.591 120.431 121.223 -0.335 0.000 2.201 341 L HA 0.038 4.378 4.340 -0.001 0.000 0.212 341 L C 2.317 179.096 176.870 -0.153 0.000 1.105 341 L CA 1.695 56.279 54.840 -0.426 0.000 0.775 341 L CB -0.368 41.100 42.059 -0.985 0.000 0.913 341 L HN 0.326 nan 8.230 nan 0.000 0.440 342 A N -2.672 120.190 122.820 0.071 0.000 2.307 342 A HA -0.053 4.266 4.320 -0.001 0.000 0.218 342 A C 1.825 179.209 177.584 -0.333 0.000 1.228 342 A CA 0.440 52.568 52.037 0.152 0.000 0.857 342 A CB -0.922 18.233 19.000 0.258 0.000 0.897 342 A HN 0.600 nan 8.150 nan 0.000 0.495 343 H N 0.859 119.766 119.070 -0.272 0.000 2.387 343 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 343 H C 1.534 176.732 175.328 -0.217 0.000 1.099 343 H CA 1.935 57.841 56.048 -0.236 0.000 1.315 343 H CB 0.209 29.937 29.762 -0.057 0.000 1.380 343 H HN 0.172 nan 8.280 nan 0.000 0.513 344 K N -0.034 120.175 120.400 -0.319 0.000 2.442 344 K HA -0.112 4.208 4.320 -0.001 0.000 0.198 344 K C 1.154 177.560 176.600 -0.322 0.000 1.042 344 K CA 0.671 56.752 56.287 -0.343 0.000 0.958 344 K CB -0.260 32.070 32.500 -0.284 0.000 0.766 344 K HN 0.495 nan 8.250 nan 0.000 0.474 345 Y N -0.189 119.970 120.300 -0.236 0.000 2.523 345 Y HA 0.059 4.609 4.550 -0.000 0.000 0.279 345 Y C 1.004 176.880 175.900 -0.041 0.000 1.139 345 Y CA -0.148 57.875 58.100 -0.128 0.000 1.296 345 Y CB -0.164 38.237 38.460 -0.099 0.000 1.045 345 Y HN 0.165 nan 8.280 nan 0.000 0.538 346 H N 0.000 119.080 119.070 0.017 0.000 2.539 346 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 346 H CA 0.000 56.038 56.048 -0.017 0.000 1.023 346 H CB 0.000 29.758 29.762 -0.006 0.000 1.292 346 H HN 0.000 nan 8.280 nan 0.000 0.496