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 3f9w_1_C DATA FIRST_RESID 193 DATA SEQUENCE KSKAELQSEE RKRIDELIES GKEEGMKIDL IDGKGRGVIA TKQFSRGDFV DATA SEQUENCE VEYHGDLIEI TDAKKREALY AQDPSTGCYM YYFQYLSKTY CVDATRETNR DATA SEQUENCE LGRLINHSKC GNCQTKLHDI DGVPHLILIA SRDIAAGEEL LFDYGDRSKA DATA SEQUENCE SIEAHPWLKH 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 193 K HA 0.000 nan 4.320 nan 0.000 0.191 193 K C 0.000 176.602 176.600 0.004 0.000 0.988 193 K CA 0.000 56.288 56.287 0.002 0.000 0.838 193 K CB 0.000 32.501 32.500 0.002 0.000 1.064 194 S N 0.530 116.232 115.700 0.004 0.000 2.617 194 S HA 0.146 4.617 4.470 0.002 0.000 0.259 194 S C 1.107 175.710 174.600 0.006 0.000 1.301 194 S CA -0.330 57.873 58.200 0.005 0.000 0.984 194 S CB 1.414 64.617 63.200 0.004 0.000 0.954 194 S HN 0.783 nan 8.310 nan 0.000 0.572 195 K N 0.393 120.797 120.400 0.007 0.000 2.057 195 K HA -0.094 4.227 4.320 0.002 0.000 0.207 195 K C 2.246 178.851 176.600 0.009 0.000 1.049 195 K CA 1.240 57.532 56.287 0.009 0.000 0.931 195 K CB -0.891 31.614 32.500 0.010 0.000 0.714 195 K HN 0.753 nan 8.250 nan 0.000 0.440 196 A N 1.223 124.047 122.820 0.008 0.000 1.933 196 A HA -0.199 4.122 4.320 0.002 0.000 0.218 196 A C 1.847 179.435 177.584 0.007 0.000 1.175 196 A CA 1.729 53.771 52.037 0.008 0.000 0.628 196 A CB -0.446 18.558 19.000 0.006 0.000 0.814 196 A HN 0.468 nan 8.150 nan 0.000 0.444 197 E N -0.309 119.894 120.200 0.006 0.000 2.047 197 E HA -0.133 4.219 4.350 0.002 0.000 0.191 197 E C 1.960 178.563 176.600 0.005 0.000 0.987 197 E CA 1.198 57.600 56.400 0.004 0.000 0.799 197 E CB -0.269 29.433 29.700 0.003 0.000 0.752 197 E HN 0.613 nan 8.360 nan 0.000 0.449 198 L N 0.843 122.070 121.223 0.007 0.000 2.046 198 L HA -0.251 4.090 4.340 0.002 0.000 0.208 198 L C 2.586 179.464 176.870 0.012 0.000 1.077 198 L CA 1.329 56.174 54.840 0.008 0.000 0.747 198 L CB -0.328 41.737 42.059 0.009 0.000 0.896 198 L HN 0.157 nan 8.230 nan 0.000 0.432 199 Q N -0.465 119.344 119.800 0.014 0.000 2.050 199 Q HA -0.198 4.143 4.340 0.002 0.000 0.202 199 Q C 2.482 178.494 176.000 0.020 0.000 0.980 199 Q CA 2.016 57.830 55.803 0.020 0.000 0.840 199 Q CB -0.169 28.581 28.738 0.019 0.000 0.898 199 Q HN 0.651 nan 8.270 nan 0.000 0.424 200 S N 0.681 116.389 115.700 0.013 0.000 2.368 200 S HA -0.184 4.288 4.470 0.002 0.000 0.225 200 S C 1.690 176.295 174.600 0.008 0.000 1.030 200 S CA 1.171 59.377 58.200 0.011 0.000 0.999 200 S CB -0.295 62.908 63.200 0.006 0.000 0.844 200 S HN 0.326 nan 8.310 nan 0.000 0.459 201 E N 1.163 121.365 120.200 0.004 0.000 2.077 201 E HA -0.182 4.169 4.350 0.002 0.000 0.193 201 E C 2.181 178.779 176.600 -0.004 0.000 0.989 201 E CA 1.358 57.756 56.400 -0.003 0.000 0.800 201 E CB -0.192 29.505 29.700 -0.004 0.000 0.746 201 E HN 0.658 nan 8.360 nan 0.000 0.452 202 E N 1.437 121.641 120.200 0.006 0.000 2.051 202 E HA -0.222 4.129 4.350 0.002 0.000 0.192 202 E C 2.017 178.630 176.600 0.021 0.000 0.991 202 E CA 1.458 57.864 56.400 0.011 0.000 0.799 202 E CB -0.082 29.633 29.700 0.026 0.000 0.748 202 E HN 0.101 nan 8.360 nan 0.000 0.449 203 R N 0.399 120.927 120.500 0.048 0.000 2.083 203 R HA -0.165 4.176 4.340 0.002 0.000 0.237 203 R C 2.150 178.481 176.300 0.050 0.000 1.137 203 R CA 1.938 58.095 56.100 0.095 0.000 0.951 203 R CB -0.147 30.194 30.300 0.068 0.000 0.851 203 R HN 0.086 nan 8.270 nan 0.000 0.434 204 K N -0.113 120.292 120.400 0.008 0.000 2.097 204 K HA -0.120 4.201 4.320 0.002 0.000 0.206 204 K C 2.365 178.927 176.600 -0.062 0.000 1.049 204 K CA 1.455 57.730 56.287 -0.020 0.000 0.933 204 K CB -0.101 32.387 32.500 -0.020 0.000 0.717 204 K HN 0.238 nan 8.250 nan 0.000 0.442 205 R N 0.531 120.987 120.500 -0.072 0.000 2.073 205 R HA -0.066 4.276 4.340 0.002 0.000 0.234 205 R C 2.301 178.471 176.300 -0.216 0.000 1.134 205 R CA 1.125 57.151 56.100 -0.122 0.000 0.952 205 R CB -0.253 29.989 30.300 -0.098 0.000 0.850 205 R HN 0.132 nan 8.270 nan 0.000 0.433 206 I N 1.435 121.873 120.570 -0.221 0.000 2.226 206 I HA -0.235 3.936 4.170 0.002 0.000 0.245 206 I C 1.589 177.455 176.117 -0.418 0.000 1.100 206 I CA 1.481 62.534 61.300 -0.412 0.000 1.374 206 I CB -1.181 36.524 38.000 -0.493 0.000 1.057 206 I HN 0.107 nan 8.210 nan 0.000 0.413 207 D N 1.060 121.342 120.400 -0.196 0.000 2.133 207 D HA -0.198 4.443 4.640 0.002 0.000 0.195 207 D C 2.162 178.353 176.300 -0.182 0.000 0.997 207 D CA 1.277 55.206 54.000 -0.120 0.000 0.840 207 D CB -0.152 40.638 40.800 -0.017 0.000 0.947 207 D HN 0.473 nan 8.370 nan 0.000 0.452 208 E N -0.138 119.953 120.200 -0.181 0.000 2.152 208 E HA -0.058 4.293 4.350 0.002 0.000 0.192 208 E C 2.355 178.814 176.600 -0.234 0.000 0.983 208 E CA 0.211 56.509 56.400 -0.170 0.000 0.818 208 E CB -0.018 29.604 29.700 -0.130 0.000 0.758 208 E HN 0.280 nan 8.360 nan 0.000 0.467 209 L N 0.699 121.692 121.223 -0.382 0.000 2.093 209 L HA -0.175 4.167 4.340 0.002 0.000 0.208 209 L C 2.366 178.986 176.870 -0.416 0.000 1.085 209 L CA 0.900 55.415 54.840 -0.541 0.000 0.755 209 L CB -0.232 41.136 42.059 -1.151 0.000 0.904 209 L HN 0.136 nan 8.230 nan 0.000 0.435 210 I N -0.452 119.891 120.570 -0.378 0.000 2.163 210 I HA -0.273 3.898 4.170 0.002 0.000 0.240 210 I C 2.414 178.459 176.117 -0.121 0.000 1.081 210 I CA 1.420 62.611 61.300 -0.182 0.000 1.353 210 I CB -0.253 37.586 38.000 -0.270 0.000 1.054 210 I HN 0.230 nan 8.210 nan 0.000 0.407 211 E N 0.497 120.613 120.200 -0.141 0.000 2.106 211 E HA -0.191 4.161 4.350 0.002 0.000 0.192 211 E C 2.271 178.833 176.600 -0.064 0.000 0.984 211 E CA 1.658 58.009 56.400 -0.081 0.000 0.806 211 E CB -0.074 29.581 29.700 -0.075 0.000 0.750 211 E HN 0.530 nan 8.360 nan 0.000 0.458 212 S N -0.362 115.288 115.700 -0.084 0.000 2.406 212 S HA -0.007 4.465 4.470 0.002 0.000 0.228 212 S C 1.817 176.379 174.600 -0.064 0.000 1.020 212 S CA 0.607 58.765 58.200 -0.069 0.000 0.965 212 S CB -0.198 62.956 63.200 -0.077 0.000 0.798 212 S HN 0.359 nan 8.310 nan 0.000 0.488 213 G N 1.749 110.511 108.800 -0.064 0.000 2.249 213 G HA2 -0.319 3.642 3.960 0.002 0.000 0.273 213 G HA3 -0.319 3.642 3.960 0.002 0.000 0.273 213 G C 0.633 175.509 174.900 -0.041 0.000 1.036 213 G CA 0.745 45.808 45.100 -0.063 0.000 0.824 213 G HN 0.587 nan 8.290 nan 0.000 0.504 214 K N 0.045 120.434 120.400 -0.017 0.000 2.148 214 K HA 0.042 4.364 4.320 0.002 0.000 0.204 214 K C 1.209 177.824 176.600 0.026 0.000 1.050 214 K CA 0.763 57.047 56.287 -0.005 0.000 0.942 214 K CB -0.099 32.397 32.500 -0.007 0.000 0.724 214 K HN 0.646 nan 8.250 nan 0.000 0.446 215 E N 1.238 121.480 120.200 0.071 0.000 2.252 215 E HA -0.206 4.145 4.350 0.002 0.000 0.218 215 E C -1.027 175.634 176.600 0.103 0.000 1.253 215 E CA 0.374 56.833 56.400 0.098 0.000 0.705 215 E CB -1.570 28.155 29.700 0.043 0.000 1.172 215 E HN 0.460 nan 8.360 nan 0.000 0.369 216 E N -0.400 119.873 120.200 0.121 0.000 2.373 216 E HA 0.304 4.655 4.350 0.002 0.000 0.263 216 E C 1.229 177.924 176.600 0.159 0.000 1.073 216 E CA 0.443 56.901 56.400 0.098 0.000 0.894 216 E CB 0.790 30.523 29.700 0.054 0.000 1.008 216 E HN 0.427 nan 8.360 nan 0.000 0.420 217 G N 1.586 110.450 108.800 0.107 0.000 2.137 217 G HA2 -0.282 3.679 3.960 0.002 0.000 0.237 217 G HA3 -0.282 3.679 3.960 0.002 0.000 0.237 217 G C -0.092 174.962 174.900 0.256 0.000 1.002 217 G CA 0.307 45.487 45.100 0.132 0.000 0.702 217 G HN 0.329 nan 8.290 nan 0.000 0.515 218 M N -0.756 118.945 119.600 0.169 0.000 2.531 218 M HA 0.619 5.101 4.480 0.002 0.000 0.286 218 M C -0.292 176.052 176.300 0.072 0.000 1.232 218 M CA -0.869 54.507 55.300 0.127 0.000 0.877 218 M CB 2.716 35.374 32.600 0.097 0.000 1.726 218 M HN 0.302 nan 8.290 nan 0.000 0.463 219 K N 1.259 121.692 120.400 0.055 0.000 2.508 219 K HA 0.713 5.034 4.320 0.002 0.000 0.260 219 K C -1.643 174.973 176.600 0.027 0.000 0.949 219 K CA -0.808 55.500 56.287 0.035 0.000 0.834 219 K CB 1.881 34.399 32.500 0.031 0.000 1.365 219 K HN 0.657 nan 8.250 nan 0.000 0.437 220 I N 1.657 122.238 120.570 0.019 0.000 2.575 220 I HA 0.183 4.355 4.170 0.002 0.000 0.285 220 I C -0.362 175.763 176.117 0.012 0.000 1.085 220 I CA 0.107 61.417 61.300 0.016 0.000 1.403 220 I CB 0.888 38.895 38.000 0.011 0.000 1.409 220 I HN 0.702 nan 8.210 nan 0.000 0.557 221 D N 4.808 125.214 120.400 0.010 0.000 2.596 221 D HA 0.440 5.081 4.640 0.002 0.000 0.234 221 D C -1.011 175.288 176.300 -0.001 0.000 1.181 221 D CA -0.524 53.478 54.000 0.004 0.000 0.856 221 D CB 1.729 42.532 40.800 0.005 0.000 1.498 221 D HN 0.244 nan 8.370 nan 0.000 0.446 222 L N 2.165 123.385 121.223 -0.004 0.000 2.367 222 L HA 0.367 4.708 4.340 0.002 0.000 0.275 222 L C -0.225 176.635 176.870 -0.018 0.000 1.129 222 L CA -0.435 54.399 54.840 -0.010 0.000 0.839 222 L CB 0.520 42.574 42.059 -0.009 0.000 1.133 222 L HN 0.302 nan 8.230 nan 0.000 0.453 223 I N 2.315 122.867 120.570 -0.030 0.000 2.433 223 I HA 0.175 4.347 4.170 0.002 0.000 0.292 223 I C -0.081 176.006 176.117 -0.049 0.000 1.001 223 I CA -0.654 60.622 61.300 -0.040 0.000 1.119 223 I CB 1.558 39.526 38.000 -0.055 0.000 1.289 223 I HN 0.479 nan 8.210 nan 0.000 0.438 224 D N 4.580 124.956 120.400 -0.041 0.000 2.451 224 D HA 0.269 4.911 4.640 0.002 0.000 0.254 224 D C 1.306 177.574 176.300 -0.053 0.000 1.204 224 D CA 1.777 55.754 54.000 -0.038 0.000 0.896 224 D CB 0.555 41.339 40.800 -0.028 0.000 1.136 224 D HN 0.896 nan 8.370 nan 0.000 0.499 225 G N 3.876 112.645 108.800 -0.053 0.000 2.179 225 G HA2 -0.336 3.625 3.960 0.002 0.000 0.260 225 G HA3 -0.336 3.625 3.960 0.002 0.000 0.260 225 G C 0.986 175.809 174.900 -0.130 0.000 0.977 225 G CA 0.653 45.713 45.100 -0.066 0.000 0.641 225 G HN 0.582 nan 8.290 nan 0.000 0.533 226 K N -0.037 120.276 120.400 -0.145 0.000 2.402 226 K HA 0.474 4.795 4.320 0.002 0.000 0.204 226 K C 1.567 178.066 176.600 -0.168 0.000 1.056 226 K CA 0.434 56.584 56.287 -0.229 0.000 1.069 226 K CB 1.316 33.672 32.500 -0.240 0.000 0.888 226 K HN 1.347 nan 8.250 nan 0.000 0.546 227 G N 2.470 111.213 108.800 -0.095 0.000 2.498 227 G HA2 -0.300 3.661 3.960 0.002 0.000 0.251 227 G HA3 -0.300 3.661 3.960 0.002 0.000 0.251 227 G C -0.729 174.150 174.900 -0.035 0.000 1.170 227 G CA -0.488 44.581 45.100 -0.051 0.000 0.944 227 G HN 0.223 nan 8.290 nan 0.000 0.567 228 R N 0.521 121.016 120.500 -0.010 0.000 2.560 228 R HA 0.576 4.917 4.340 0.002 0.000 0.270 228 R C 0.705 177.003 176.300 -0.003 0.000 1.074 228 R CA 0.373 56.474 56.100 0.002 0.000 1.140 228 R CB 1.014 31.330 30.300 0.026 0.000 1.073 228 R HN 1.180 nan 8.270 nan 0.000 0.527 229 G N -0.269 108.533 108.800 0.002 0.000 2.749 229 G HA2 0.511 4.473 3.960 0.002 0.000 0.300 229 G HA3 0.511 4.473 3.960 0.002 0.000 0.300 229 G C -1.656 173.255 174.900 0.020 0.000 1.352 229 G CA -0.515 44.589 45.100 0.008 0.000 0.789 229 G HN 0.347 nan 8.290 nan 0.000 0.509 230 V N 0.329 120.258 119.914 0.025 0.000 2.531 230 V HA 0.546 4.668 4.120 0.002 0.000 0.301 230 V C -0.892 175.214 176.094 0.020 0.000 1.034 230 V CA -0.532 61.784 62.300 0.027 0.000 0.865 230 V CB 1.362 33.206 31.823 0.035 0.000 0.995 230 V HN 0.553 nan 8.190 nan 0.000 0.424 231 I N 3.405 123.992 120.570 0.027 0.000 2.493 231 I HA 0.697 4.868 4.170 0.002 0.000 0.298 231 I C 0.697 176.854 176.117 0.067 0.000 0.998 231 I CA -0.313 61.008 61.300 0.035 0.000 1.137 231 I CB 1.834 39.852 38.000 0.030 0.000 1.310 231 I HN 0.730 nan 8.210 nan 0.000 0.445 232 A N 2.985 125.861 122.820 0.094 0.000 2.440 232 A HA 0.433 4.755 4.320 0.002 0.000 0.251 232 A C 0.944 178.621 177.584 0.154 0.000 1.089 232 A CA 0.378 52.538 52.037 0.205 0.000 0.779 232 A CB -0.141 19.029 19.000 0.284 0.000 1.022 232 A HN 0.888 nan 8.150 nan 0.000 0.492 233 T N -1.259 113.388 114.554 0.156 0.000 3.054 233 T HA 0.302 4.653 4.350 0.002 0.000 0.255 233 T C 0.286 175.004 174.700 0.030 0.000 1.035 233 T CA 0.297 62.442 62.100 0.074 0.000 0.941 233 T CB -0.522 68.378 68.868 0.053 0.000 1.026 233 T HN 0.869 nan 8.240 nan 0.000 0.533 234 K N 0.048 120.458 120.400 0.016 0.000 2.495 234 K HA 0.483 4.804 4.320 0.002 0.000 0.268 234 K C -1.033 175.498 176.600 -0.115 0.000 1.008 234 K CA -1.112 55.110 56.287 -0.108 0.000 0.882 234 K CB 1.423 33.774 32.500 -0.249 0.000 1.443 234 K HN 0.008 nan 8.250 nan 0.000 0.447 235 Q N 1.027 120.746 119.800 -0.136 0.000 2.337 235 Q HA 0.171 4.512 4.340 0.002 0.000 0.270 235 Q C -1.477 174.376 176.000 -0.246 0.000 1.002 235 Q CA -0.053 55.707 55.803 -0.072 0.000 0.888 235 Q CB 0.373 29.085 28.738 -0.044 0.000 1.222 235 Q HN 0.482 nan 8.270 nan 0.000 0.400 236 F N 1.216 121.173 119.950 0.013 0.000 2.482 236 F HA 0.332 4.861 4.527 0.002 0.000 0.331 236 F C 0.185 175.994 175.800 0.014 0.000 1.115 236 F CA -0.683 57.326 58.000 0.016 0.000 0.955 236 F CB 2.156 41.163 39.000 0.012 0.000 1.136 236 F HN 0.390 nan 8.300 nan 0.000 0.452 237 S N 1.894 117.696 115.700 0.169 0.000 2.616 237 S HA 0.378 4.850 4.470 0.002 0.000 0.277 237 S C -0.048 174.622 174.600 0.116 0.000 1.234 237 S CA -0.862 57.405 58.200 0.111 0.000 1.028 237 S CB 1.073 64.311 63.200 0.064 0.000 0.988 237 S HN 0.607 nan 8.310 nan 0.000 0.522 238 R N 0.502 121.050 120.500 0.080 0.000 2.494 238 R HA 0.216 4.557 4.340 0.002 0.000 0.291 238 R C 1.268 177.606 176.300 0.064 0.000 0.953 238 R CA 1.426 57.564 56.100 0.063 0.000 1.098 238 R CB -0.584 29.744 30.300 0.047 0.000 0.911 238 R HN 1.005 nan 8.270 nan 0.000 0.407 239 G N 2.931 111.768 108.800 0.060 0.000 2.213 239 G HA2 -0.236 3.726 3.960 0.002 0.000 0.236 239 G HA3 -0.236 3.726 3.960 0.002 0.000 0.236 239 G C -0.404 174.546 174.900 0.085 0.000 0.991 239 G CA 0.155 45.291 45.100 0.060 0.000 0.629 239 G HN 0.674 nan 8.290 nan 0.000 0.517 240 D N 0.101 120.573 120.400 0.119 0.000 2.372 240 D HA 0.432 5.073 4.640 0.002 0.000 0.243 240 D C 0.507 176.925 176.300 0.196 0.000 1.121 240 D CA -0.384 53.727 54.000 0.185 0.000 0.898 240 D CB 0.466 41.429 40.800 0.272 0.000 1.202 240 D HN 0.196 nan 8.370 nan 0.000 0.428 241 F N 2.126 122.118 119.950 0.071 0.000 2.578 241 F HA 0.021 4.549 4.527 0.002 0.000 0.376 241 F C 0.775 176.633 175.800 0.096 0.000 1.085 241 F CA 0.051 58.070 58.000 0.032 0.000 1.260 241 F CB 0.519 39.515 39.000 -0.007 0.000 1.095 241 F HN 0.083 nan 8.300 nan 0.000 0.573 242 V N 5.717 125.263 119.914 -0.613 0.000 2.602 242 V HA 0.244 4.365 4.120 0.002 0.000 0.235 242 V C -0.009 175.702 176.094 -0.639 0.000 1.087 242 V CA 0.659 62.640 62.300 -0.532 0.000 1.117 242 V CB 0.581 32.017 31.823 -0.645 0.000 0.820 242 V HN 0.635 nan 8.190 nan 0.000 0.490 243 V N -0.469 118.869 119.914 -0.961 0.000 3.177 243 V HA 0.357 4.479 4.120 0.002 0.000 0.287 243 V C -1.381 174.432 176.094 -0.468 0.000 1.465 243 V CA -0.769 61.205 62.300 -0.544 0.000 1.020 243 V CB 2.178 33.879 31.823 -0.203 0.000 1.152 243 V HN 0.542 nan 8.190 nan 0.000 0.448 244 E N 2.759 122.909 120.200 -0.083 0.000 2.383 244 E HA 0.174 4.526 4.350 0.002 0.000 0.264 244 E C -1.327 175.280 176.600 0.013 0.000 1.050 244 E CA -0.383 56.032 56.400 0.025 0.000 0.896 244 E CB 0.780 30.595 29.700 0.193 0.000 0.982 244 E HN 0.659 nan 8.360 nan 0.000 0.424 245 Y N 5.363 125.607 120.300 -0.094 0.000 2.616 245 Y HA 0.037 4.589 4.550 0.003 0.000 0.350 245 Y C -0.478 175.429 175.900 0.013 0.000 1.119 245 Y CA -0.083 57.991 58.100 -0.043 0.000 1.467 245 Y CB -0.170 38.219 38.460 -0.118 0.000 1.287 245 Y HN 0.461 nan 8.280 nan 0.000 0.504 246 H N 4.199 123.146 119.070 -0.206 0.000 2.473 246 H HA 0.635 5.192 4.556 0.002 0.000 0.327 246 H C -0.036 175.220 175.328 -0.120 0.000 1.105 246 H CA 0.484 56.480 56.048 -0.088 0.000 1.280 246 H CB 1.348 31.076 29.762 -0.057 0.000 1.450 246 H HN 0.879 nan 8.280 nan 0.000 0.492 247 G N 3.488 112.098 108.800 -0.316 0.000 2.364 247 G HA2 -0.004 3.957 3.960 0.002 0.000 0.286 247 G HA3 -0.004 3.957 3.960 0.002 0.000 0.286 247 G C -1.518 173.287 174.900 -0.159 0.000 1.241 247 G CA -0.711 44.314 45.100 -0.126 0.000 0.887 247 G HN 0.494 nan 8.290 nan 0.000 0.484 248 D N 0.981 121.359 120.400 -0.037 0.000 2.316 248 D HA 0.425 5.067 4.640 0.002 0.000 0.245 248 D C -0.022 176.277 176.300 -0.002 0.000 1.171 248 D CA -0.138 53.848 54.000 -0.024 0.000 0.856 248 D CB 1.811 42.624 40.800 0.021 0.000 1.090 248 D HN 0.320 nan 8.370 nan 0.000 0.476 249 L N 4.717 125.921 121.223 -0.032 0.000 2.360 249 L HA 0.334 4.676 4.340 0.002 0.000 0.276 249 L C -0.262 176.640 176.870 0.053 0.000 1.121 249 L CA 0.134 54.981 54.840 0.011 0.000 0.845 249 L CB -0.060 41.962 42.059 -0.062 0.000 1.143 249 L HN 0.359 nan 8.230 nan 0.000 0.452 250 I N 0.696 121.321 120.570 0.091 0.000 3.174 250 I HA 0.621 4.793 4.170 0.002 0.000 0.313 250 I C -0.748 175.429 176.117 0.101 0.000 1.155 250 I CA -0.972 60.378 61.300 0.083 0.000 0.977 250 I CB 2.119 40.142 38.000 0.039 0.000 1.248 250 I HN 0.504 nan 8.210 nan 0.000 0.453 251 E N 1.380 121.595 120.200 0.027 0.000 2.280 251 E HA 0.312 4.663 4.350 0.002 0.000 0.264 251 E C 0.694 177.239 176.600 -0.092 0.000 1.064 251 E CA -0.552 55.773 56.400 -0.125 0.000 0.900 251 E CB 2.599 32.198 29.700 -0.168 0.000 1.123 251 E HN 0.686 nan 8.360 nan 0.000 0.418 252 I N 1.061 121.551 120.570 -0.134 0.000 2.208 252 I HA -0.309 3.862 4.170 0.002 0.000 0.245 252 I C 2.292 178.420 176.117 0.018 0.000 1.097 252 I CA 2.088 63.383 61.300 -0.008 0.000 1.363 252 I CB -0.082 37.896 38.000 -0.038 0.000 1.051 252 I HN 0.721 nan 8.210 nan 0.000 0.413 253 T N -2.641 111.897 114.554 -0.027 0.000 2.821 253 T HA -0.215 4.137 4.350 0.002 0.000 0.267 253 T C 1.685 176.383 174.700 -0.003 0.000 1.046 253 T CA 1.500 63.592 62.100 -0.014 0.000 1.139 253 T CB -0.513 68.338 68.868 -0.029 0.000 0.871 253 T HN 0.396 nan 8.240 nan 0.000 0.454 254 D N 1.870 122.265 120.400 -0.008 0.000 2.117 254 D HA 0.049 4.691 4.640 0.002 0.000 0.197 254 D C 2.370 178.673 176.300 0.005 0.000 0.987 254 D CA 1.353 55.349 54.000 -0.007 0.000 0.829 254 D CB -0.629 40.168 40.800 -0.006 0.000 0.961 254 D HN 0.517 nan 8.370 nan 0.000 0.460 255 A N 0.464 123.305 122.820 0.035 0.000 1.908 255 A HA -0.208 4.113 4.320 0.002 0.000 0.218 255 A C 2.133 179.793 177.584 0.128 0.000 1.181 255 A CA 1.591 53.676 52.037 0.080 0.000 0.627 255 A CB -0.468 18.592 19.000 0.100 0.000 0.818 255 A HN 0.211 nan 8.150 nan 0.000 0.445 256 K N -0.310 120.159 120.400 0.115 0.000 2.097 256 K HA -0.112 4.209 4.320 0.002 0.000 0.206 256 K C 2.069 178.682 176.600 0.023 0.000 1.049 256 K CA 1.476 57.810 56.287 0.079 0.000 0.933 256 K CB -0.132 32.392 32.500 0.040 0.000 0.717 256 K HN 0.434 nan 8.250 nan 0.000 0.442 257 K N 0.516 120.912 120.400 -0.007 0.000 2.025 257 K HA -0.097 4.224 4.320 0.002 0.000 0.207 257 K C 2.176 178.712 176.600 -0.106 0.000 1.049 257 K CA 1.154 57.414 56.287 -0.045 0.000 0.933 257 K CB -0.036 32.437 32.500 -0.045 0.000 0.714 257 K HN 0.090 nan 8.250 nan 0.000 0.438 258 R N 0.874 121.285 120.500 -0.149 0.000 2.096 258 R HA -0.108 4.233 4.340 0.002 0.000 0.235 258 R C 2.173 178.209 176.300 -0.440 0.000 1.127 258 R CA 1.056 56.916 56.100 -0.399 0.000 0.968 258 R CB -0.119 29.973 30.300 -0.347 0.000 0.861 258 R HN 0.256 nan 8.270 nan 0.000 0.440 259 E N 0.633 120.789 120.200 -0.073 0.000 2.058 259 E HA -0.197 4.155 4.350 0.002 0.000 0.194 259 E C 2.016 178.649 176.600 0.055 0.000 0.997 259 E CA 1.470 57.931 56.400 0.100 0.000 0.801 259 E CB -0.141 29.649 29.700 0.149 0.000 0.746 259 E HN 0.340 nan 8.360 nan 0.000 0.450 260 A N 1.010 123.829 122.820 -0.002 0.000 1.930 260 A HA -0.118 4.203 4.320 0.002 0.000 0.217 260 A C 2.327 179.906 177.584 -0.007 0.000 1.175 260 A CA 0.929 52.968 52.037 0.003 0.000 0.627 260 A CB -0.530 18.464 19.000 -0.009 0.000 0.815 260 A HN 0.128 nan 8.150 nan 0.000 0.443 261 L N -2.071 119.105 121.223 -0.079 0.000 2.044 261 L HA -0.147 4.194 4.340 0.002 0.000 0.205 261 L C 2.522 179.408 176.870 0.028 0.000 1.075 261 L CA 1.124 55.919 54.840 -0.075 0.000 0.747 261 L CB -0.764 41.192 42.059 -0.171 0.000 0.903 261 L HN 0.392 nan 8.230 nan 0.000 0.435 262 Y N 0.368 120.703 120.300 0.059 0.000 2.256 262 Y HA -0.215 4.336 4.550 0.002 0.000 0.288 262 Y C 2.637 178.577 175.900 0.066 0.000 1.155 262 Y CA 0.644 58.786 58.100 0.069 0.000 1.203 262 Y CB -1.189 37.323 38.460 0.088 0.000 0.980 262 Y HN 0.139 nan 8.280 nan 0.000 0.530 263 A N -0.198 122.745 122.820 0.206 0.000 2.070 263 A HA -0.200 4.121 4.320 0.002 0.000 0.220 263 A C 2.094 179.740 177.584 0.104 0.000 1.159 263 A CA 1.249 53.369 52.037 0.139 0.000 0.656 263 A CB -0.569 18.492 19.000 0.101 0.000 0.800 263 A HN 0.546 nan 8.150 nan 0.000 0.453 264 Q N -0.847 119.011 119.800 0.097 0.000 2.291 264 Q HA -0.096 4.246 4.340 0.002 0.000 0.205 264 Q C -0.179 175.868 176.000 0.078 0.000 0.970 264 Q CA 0.886 56.732 55.803 0.073 0.000 0.876 264 Q CB 0.083 28.856 28.738 0.059 0.000 0.935 264 Q HN 0.567 nan 8.270 nan 0.000 0.455 265 D N -0.106 120.356 120.400 0.104 0.000 2.446 265 D HA 0.118 4.759 4.640 0.002 0.000 0.251 265 D C -1.995 174.363 176.300 0.097 0.000 1.137 265 D CA -2.336 51.721 54.000 0.095 0.000 0.890 265 D CB 1.371 42.234 40.800 0.105 0.000 1.071 265 D HN -0.139 nan 8.370 nan 0.000 0.528 266 P HA -0.126 nan 4.420 nan 0.000 0.226 266 P C 1.112 178.461 177.300 0.081 0.000 1.146 266 P CA 0.663 63.812 63.100 0.081 0.000 0.773 266 P CB 0.124 31.861 31.700 0.063 0.000 0.772 267 S N -2.120 113.625 115.700 0.074 0.000 2.522 267 S HA -0.043 4.428 4.470 0.002 0.000 0.227 267 S C 1.687 176.334 174.600 0.078 0.000 0.986 267 S CA 0.874 59.116 58.200 0.071 0.000 0.929 267 S CB -1.477 61.759 63.200 0.059 0.000 0.769 267 S HN 0.073 nan 8.310 nan 0.000 0.529 268 T N 1.766 116.368 114.554 0.080 0.000 2.652 268 T HA 0.302 4.653 4.350 0.002 0.000 0.267 268 T C 1.196 175.956 174.700 0.099 0.000 1.039 268 T CA 1.323 63.458 62.100 0.057 0.000 1.153 268 T CB -1.327 67.556 68.868 0.025 0.000 0.863 268 T HN 1.253 nan 8.240 nan 0.000 0.428 269 G N -0.684 108.163 108.800 0.080 0.000 2.690 269 G HA2 -0.134 3.827 3.960 0.002 0.000 0.686 269 G HA3 -0.134 3.827 3.960 0.002 0.000 0.686 269 G C -0.498 174.338 174.900 -0.106 0.000 1.277 269 G CA -0.740 44.374 45.100 0.023 0.000 0.799 269 G HN 0.600 nan 8.290 nan 0.000 0.613 270 C N 1.448 120.514 119.300 -0.390 0.000 2.258 270 C HA 0.637 5.098 4.460 0.002 0.000 0.321 270 C C 0.291 174.970 174.990 -0.518 0.000 1.168 270 C CA -0.384 58.452 59.018 -0.304 0.000 1.531 270 C CB -0.925 26.697 27.740 -0.196 0.000 2.095 270 C HN 0.609 nan 8.230 nan 0.000 0.449 271 Y N 0.685 120.977 120.300 -0.014 0.000 2.707 271 Y HA 0.368 4.919 4.550 0.002 0.000 0.249 271 Y C 0.702 176.690 175.900 0.147 0.000 1.166 271 Y CA -0.332 57.810 58.100 0.070 0.000 1.184 271 Y CB -0.086 38.396 38.460 0.037 0.000 1.240 271 Y HN 0.512 nan 8.280 nan 0.000 0.547 272 M N 0.628 120.325 119.600 0.162 0.000 2.209 272 M HA 0.282 4.763 4.480 0.002 0.000 0.355 272 M C -1.512 174.802 176.300 0.023 0.000 1.171 272 M CA -0.543 54.819 55.300 0.105 0.000 1.069 272 M CB 1.192 33.838 32.600 0.076 0.000 1.622 272 M HN 0.035 nan 8.290 nan 0.000 0.459 273 Y N 3.570 123.773 120.300 -0.161 0.000 2.363 273 Y HA 0.428 4.979 4.550 0.001 0.000 0.325 273 Y C -1.538 174.339 175.900 -0.038 0.000 0.984 273 Y CA -1.523 56.471 58.100 -0.177 0.000 1.248 273 Y CB 0.605 38.734 38.460 -0.551 0.000 1.116 273 Y HN 0.486 nan 8.280 nan 0.000 0.470 274 Y N 6.385 126.946 120.300 0.435 0.000 2.299 274 Y HA 0.499 5.050 4.550 0.002 0.000 0.326 274 Y C -0.161 175.990 175.900 0.418 0.000 1.164 274 Y CA -0.190 58.095 58.100 0.308 0.000 1.234 274 Y CB 0.855 39.407 38.460 0.153 0.000 1.219 274 Y HN 0.477 nan 8.280 nan 0.000 0.497 275 F N -0.953 119.151 119.950 0.258 0.000 2.741 275 F HA 0.575 5.103 4.527 0.001 0.000 0.313 275 F C -1.828 174.101 175.800 0.215 0.000 1.153 275 F CA -1.433 56.672 58.000 0.176 0.000 0.931 275 F CB 1.261 40.279 39.000 0.030 0.000 1.335 275 F HN 0.164 nan 8.300 nan 0.000 0.460 276 Q N 1.550 121.515 119.800 0.275 0.000 2.274 276 Q HA 0.424 4.765 4.340 0.002 0.000 0.260 276 Q C -1.926 174.317 176.000 0.404 0.000 0.974 276 Q CA -0.582 55.341 55.803 0.201 0.000 0.876 276 Q CB 2.545 31.378 28.738 0.159 0.000 1.297 276 Q HN 0.842 nan 8.270 nan 0.000 0.446 277 Y N 1.614 122.041 120.300 0.212 0.000 2.401 277 Y HA 0.227 4.778 4.550 0.003 0.000 0.330 277 Y C -0.208 175.814 175.900 0.205 0.000 1.071 277 Y CA -0.862 57.375 58.100 0.228 0.000 1.049 277 Y CB 0.897 39.476 38.460 0.198 0.000 1.239 277 Y HN 0.667 nan 8.280 nan 0.000 0.437 278 L N 5.766 126.786 121.223 -0.338 0.000 3.762 278 L HA -0.380 3.961 4.340 0.002 0.000 0.460 278 L C 0.572 177.377 176.870 -0.108 0.000 1.255 278 L CA 1.245 55.889 54.840 -0.327 0.000 0.783 278 L CB -1.970 39.747 42.059 -0.570 0.000 1.600 278 L HN 0.897 nan 8.230 nan 0.000 0.862 279 S N -2.728 112.947 115.700 -0.042 0.000 3.382 279 S HA -0.162 4.309 4.470 0.002 0.000 0.293 279 S C 0.381 174.961 174.600 -0.034 0.000 1.262 279 S CA 1.669 59.853 58.200 -0.027 0.000 0.969 279 S CB -0.603 62.575 63.200 -0.037 0.000 1.136 279 S HN 0.572 nan 8.310 nan 0.000 0.635 280 K N 0.859 121.248 120.400 -0.019 0.000 2.443 280 K HA 0.615 4.936 4.320 0.002 0.000 0.251 280 K C -0.265 176.227 176.600 -0.179 0.000 0.972 280 K CA -0.504 55.701 56.287 -0.135 0.000 0.833 280 K CB 1.553 33.910 32.500 -0.238 0.000 1.317 280 K HN 0.072 nan 8.250 nan 0.000 0.441 281 T N 1.986 116.358 114.554 -0.304 0.000 2.799 281 T HA 0.520 4.871 4.350 0.002 0.000 0.286 281 T C -0.568 173.808 174.700 -0.539 0.000 0.973 281 T CA -0.237 61.700 62.100 -0.271 0.000 1.035 281 T CB 0.142 68.943 68.868 -0.112 0.000 0.932 281 T HN 0.242 nan 8.240 nan 0.000 0.469 282 Y N 0.280 120.297 120.300 -0.471 0.000 2.659 282 Y HA 0.692 5.243 4.550 0.001 0.000 0.333 282 Y C 0.232 175.843 175.900 -0.482 0.000 1.064 282 Y CA -1.042 56.731 58.100 -0.545 0.000 1.141 282 Y CB 1.595 39.540 38.460 -0.858 0.000 1.316 282 Y HN 0.695 nan 8.280 nan 0.000 0.509 283 C N 1.101 120.355 119.300 -0.077 0.000 2.701 283 C HA 0.700 5.161 4.460 0.002 0.000 0.336 283 C C -1.307 173.750 174.990 0.111 0.000 1.123 283 C CA -0.638 58.319 59.018 -0.101 0.000 1.326 283 C CB 0.087 27.545 27.740 -0.470 0.000 1.833 283 C HN 0.575 nan 8.230 nan 0.000 0.473 284 V N 5.569 125.615 119.914 0.221 0.000 2.372 284 V HA 0.244 4.365 4.120 0.002 0.000 0.261 284 V C 0.141 176.355 176.094 0.201 0.000 1.055 284 V CA 0.309 62.730 62.300 0.202 0.000 0.930 284 V CB 0.957 32.935 31.823 0.258 0.000 1.031 284 V HN 0.857 nan 8.190 nan 0.000 0.479 285 D N 5.043 125.523 120.400 0.133 0.000 2.411 285 D HA 0.406 5.047 4.640 0.002 0.000 0.225 285 D C 0.557 176.949 176.300 0.153 0.000 1.156 285 D CA -0.358 53.734 54.000 0.154 0.000 0.874 285 D CB 1.509 42.398 40.800 0.148 0.000 1.034 285 D HN 0.576 nan 8.370 nan 0.000 0.502 286 A N 3.253 126.199 122.820 0.211 0.000 2.684 286 A HA 0.164 4.485 4.320 0.002 0.000 0.288 286 A C 1.655 179.216 177.584 -0.038 0.000 1.337 286 A CA -0.302 51.785 52.037 0.083 0.000 0.946 286 A CB -0.160 18.855 19.000 0.025 0.000 1.093 286 A HN 0.528 nan 8.150 nan 0.000 0.543 287 T N -0.130 114.414 114.554 -0.017 0.000 2.746 287 T HA -0.089 4.262 4.350 0.002 0.000 0.267 287 T C 1.251 175.783 174.700 -0.279 0.000 1.039 287 T CA 0.869 62.856 62.100 -0.188 0.000 1.142 287 T CB -0.217 68.486 68.868 -0.275 0.000 0.866 287 T HN 0.622 nan 8.240 nan 0.000 0.444 288 R N 2.368 122.788 120.500 -0.134 0.000 2.570 288 R HA -0.015 4.327 4.340 0.002 0.000 0.277 288 R C -0.347 175.848 176.300 -0.175 0.000 1.039 288 R CA 0.149 56.182 56.100 -0.113 0.000 1.065 288 R CB 0.334 30.612 30.300 -0.036 0.000 0.964 288 R HN 0.204 nan 8.270 nan 0.000 0.428 289 E N 3.400 123.502 120.200 -0.163 0.000 2.166 289 E HA 0.042 4.394 4.350 0.002 0.000 0.279 289 E C -0.107 176.433 176.600 -0.099 0.000 1.095 289 E CA 0.172 56.474 56.400 -0.164 0.000 0.888 289 E CB 1.295 30.913 29.700 -0.136 0.000 1.041 289 E HN 0.692 nan 8.360 nan 0.000 0.414 290 T N -0.430 114.065 114.554 -0.098 0.000 2.807 290 T HA 0.230 4.582 4.350 0.002 0.000 0.277 290 T C 0.860 175.523 174.700 -0.062 0.000 1.006 290 T CA -0.868 61.196 62.100 -0.061 0.000 1.006 290 T CB 0.724 69.569 68.868 -0.039 0.000 1.274 290 T HN 0.271 nan 8.240 nan 0.000 0.569 291 N N -0.433 118.234 118.700 -0.055 0.000 2.383 291 N HA 0.030 4.772 4.740 0.002 0.000 0.192 291 N C 0.066 175.540 175.510 -0.059 0.000 1.141 291 N CA -0.259 52.760 53.050 -0.051 0.000 0.851 291 N CB -0.302 38.158 38.487 -0.045 0.000 0.976 291 N HN 0.283 nan 8.380 nan 0.000 0.465 292 R N 0.584 121.041 120.500 -0.073 0.000 2.441 292 R HA 0.244 4.585 4.340 0.002 0.000 0.284 292 R C 1.160 177.420 176.300 -0.067 0.000 1.070 292 R CA -0.342 55.709 56.100 -0.082 0.000 1.047 292 R CB 0.817 31.065 30.300 -0.087 0.000 1.016 292 R HN 0.198 nan 8.270 nan 0.000 0.477 293 L N 1.016 122.208 121.223 -0.052 0.000 2.463 293 L HA 0.126 4.467 4.340 0.002 0.000 0.219 293 L C 2.147 179.004 176.870 -0.021 0.000 1.088 293 L CA 0.796 55.621 54.840 -0.026 0.000 0.849 293 L CB -0.174 41.881 42.059 -0.006 0.000 1.012 293 L HN 0.814 nan 8.230 nan 0.000 0.468 294 G N 1.621 110.378 108.800 -0.072 0.000 2.440 294 G HA2 -0.273 3.688 3.960 0.002 0.000 0.218 294 G HA3 -0.273 3.688 3.960 0.002 0.000 0.218 294 G C 1.643 176.520 174.900 -0.039 0.000 1.154 294 G CA 0.807 45.874 45.100 -0.055 0.000 0.767 294 G HN 0.476 nan 8.290 nan 0.000 0.552 295 R N 0.187 120.526 120.500 -0.269 0.000 2.241 295 R HA 0.120 4.462 4.340 0.002 0.000 0.224 295 R C 1.770 178.213 176.300 0.239 0.000 1.101 295 R CA 0.954 56.992 56.100 -0.103 0.000 0.995 295 R CB -0.460 29.746 30.300 -0.157 0.000 0.870 295 R HN 0.398 nan 8.270 nan 0.000 0.463 296 L N 1.024 122.345 121.223 0.162 0.000 2.607 296 L HA 0.306 4.647 4.340 0.002 0.000 0.228 296 L C 0.637 177.616 176.870 0.180 0.000 1.123 296 L CA -0.320 54.626 54.840 0.177 0.000 0.890 296 L CB 0.135 42.251 42.059 0.096 0.000 1.103 296 L HN 0.087 nan 8.230 nan 0.000 0.468 297 I N 0.928 121.657 120.570 0.265 0.000 2.496 297 I HA 0.009 4.181 4.170 0.002 0.000 0.285 297 I C 0.374 176.642 176.117 0.253 0.000 1.080 297 I CA -0.036 61.431 61.300 0.278 0.000 1.404 297 I CB 0.426 38.678 38.000 0.421 0.000 1.403 297 I HN 0.184 nan 8.210 nan 0.000 0.539 298 N N 3.740 122.477 118.700 0.060 0.000 2.364 298 N HA 0.157 4.899 4.740 0.002 0.000 0.264 298 N C -0.525 174.749 175.510 -0.393 0.000 1.263 298 N CA -0.420 52.553 53.050 -0.128 0.000 0.959 298 N CB 0.475 38.841 38.487 -0.201 0.000 1.204 298 N HN 0.535 nan 8.380 nan 0.000 0.550 299 H N -1.120 117.434 119.070 -0.860 0.000 2.467 299 H HA 0.512 5.069 4.556 0.002 0.000 0.331 299 H C -0.859 174.211 175.328 -0.430 0.000 1.120 299 H CA -0.152 55.285 56.048 -1.019 0.000 1.270 299 H CB 0.770 29.696 29.762 -1.393 0.000 1.466 299 H HN 0.329 nan 8.280 nan 0.000 0.504 300 S N 2.773 117.812 115.700 -1.102 0.000 2.547 300 S HA 0.234 4.705 4.470 0.002 0.000 0.270 300 S C -0.143 174.049 174.600 -0.681 0.000 1.150 300 S CA -0.903 56.845 58.200 -0.754 0.000 0.850 300 S CB 1.260 64.273 63.200 -0.311 0.000 1.118 300 S HN 0.842 nan 8.310 nan 0.000 0.461 301 K N 0.938 121.123 120.400 -0.357 0.000 2.426 301 K HA 0.137 4.458 4.320 0.002 0.000 0.193 301 K C 0.543 177.105 176.600 -0.063 0.000 1.028 301 K CA 0.686 56.893 56.287 -0.133 0.000 1.047 301 K CB -0.151 32.339 32.500 -0.018 0.000 0.821 301 K HN 0.664 nan 8.250 nan 0.000 0.513 302 C N -1.122 118.134 119.300 -0.074 0.000 2.667 302 C HA 0.517 4.978 4.460 0.002 0.000 0.261 302 C C 0.943 175.906 174.990 -0.045 0.000 1.590 302 C CA -1.479 57.518 59.018 -0.035 0.000 1.668 302 C CB -0.826 26.906 27.740 -0.013 0.000 2.962 302 C HN 0.231 nan 8.230 nan 0.000 0.525 303 G N 1.532 110.299 108.800 -0.055 0.000 2.516 303 G HA2 0.357 4.319 3.960 0.002 0.000 0.276 303 G HA3 0.357 4.319 3.960 0.002 0.000 0.276 303 G C 0.576 175.476 174.900 -0.000 0.000 1.390 303 G CA -0.071 45.006 45.100 -0.037 0.000 1.050 303 G HN 0.760 nan 8.290 nan 0.000 0.519 304 N N -2.434 116.273 118.700 0.012 0.000 2.143 304 N HA 0.131 4.873 4.740 0.002 0.000 0.222 304 N C -0.515 174.994 175.510 -0.002 0.000 1.264 304 N CA -0.359 52.694 53.050 0.006 0.000 0.897 304 N CB 0.531 39.014 38.487 -0.006 0.000 1.092 304 N HN 0.228 nan 8.380 nan 0.000 0.516 305 C N 1.046 120.367 119.300 0.035 0.000 2.634 305 C HA 0.507 4.968 4.460 0.002 0.000 0.313 305 C C -0.497 174.529 174.990 0.059 0.000 1.198 305 C CA -0.557 58.468 59.018 0.011 0.000 1.605 305 C CB 1.579 29.319 27.740 0.001 0.000 2.196 305 C HN 0.391 nan 8.230 nan 0.000 0.486 306 Q N 1.189 120.988 119.800 -0.002 0.000 2.340 306 Q HA 0.540 4.881 4.340 0.002 0.000 0.268 306 Q C -0.611 175.351 176.000 -0.064 0.000 1.031 306 Q CA 0.151 55.963 55.803 0.014 0.000 0.804 306 Q CB 1.400 30.150 28.738 0.021 0.000 1.286 306 Q HN 0.780 nan 8.270 nan 0.000 0.448 307 T N 4.598 119.111 114.554 -0.068 0.000 2.856 307 T HA 0.526 4.877 4.350 0.002 0.000 0.292 307 T C -0.577 174.059 174.700 -0.106 0.000 0.980 307 T CA -0.540 61.461 62.100 -0.164 0.000 1.091 307 T CB 0.479 69.228 68.868 -0.199 0.000 0.936 307 T HN 0.344 nan 8.240 nan 0.000 0.503 308 K N 1.859 122.178 120.400 -0.135 0.000 2.435 308 K HA 0.465 4.786 4.320 0.002 0.000 0.251 308 K C -1.030 175.506 176.600 -0.108 0.000 0.954 308 K CA -1.047 55.197 56.287 -0.071 0.000 0.820 308 K CB 2.711 35.203 32.500 -0.015 0.000 1.292 308 K HN 0.363 nan 8.250 nan 0.000 0.436 309 L N 1.736 122.923 121.223 -0.060 0.000 2.305 309 L HA 0.302 4.643 4.340 0.002 0.000 0.281 309 L C -0.796 176.098 176.870 0.039 0.000 1.085 309 L CA 0.206 55.000 54.840 -0.076 0.000 0.813 309 L CB 0.344 42.405 42.059 0.004 0.000 1.157 309 L HN 0.645 nan 8.230 nan 0.000 0.436 310 H N 3.344 122.368 119.070 -0.077 0.000 3.013 310 H HA 0.440 4.998 4.556 0.002 0.000 0.326 310 H C -1.439 173.881 175.328 -0.013 0.000 0.973 310 H CA -0.780 55.257 56.048 -0.019 0.000 1.369 310 H CB 0.774 30.534 29.762 -0.003 0.000 1.598 310 H HN 0.779 nan 8.280 nan 0.000 0.518 311 D N 5.087 125.328 120.400 -0.265 0.000 2.193 311 D HA 0.267 4.909 4.640 0.002 0.000 0.249 311 D C -0.296 175.914 176.300 -0.150 0.000 1.034 311 D CA -0.587 53.322 54.000 -0.152 0.000 0.902 311 D CB 1.841 42.587 40.800 -0.090 0.000 1.182 311 D HN 0.490 nan 8.370 nan 0.000 0.436 312 I N 0.891 121.471 120.570 0.017 0.000 2.468 312 I HA 0.100 4.272 4.170 0.002 0.000 0.284 312 I C -0.551 175.593 176.117 0.044 0.000 1.038 312 I CA -0.789 60.527 61.300 0.026 0.000 1.083 312 I CB 1.301 39.334 38.000 0.055 0.000 1.223 312 I HN 0.275 nan 8.210 nan 0.000 0.443 313 D N 5.339 125.756 120.400 0.028 0.000 2.686 313 D HA -0.200 4.442 4.640 0.002 0.000 0.235 313 D C 1.178 177.511 176.300 0.055 0.000 1.160 313 D CA 1.596 55.618 54.000 0.037 0.000 0.645 313 D CB -0.801 40.020 40.800 0.034 0.000 1.039 313 D HN 1.180 nan 8.370 nan 0.000 0.423 314 G N -1.905 106.944 108.800 0.082 0.000 2.162 314 G HA2 -0.314 3.647 3.960 0.002 0.000 0.260 314 G HA3 -0.314 3.647 3.960 0.002 0.000 0.260 314 G C 0.341 175.300 174.900 0.098 0.000 0.976 314 G CA 0.320 45.509 45.100 0.149 0.000 0.655 314 G HN 0.601 nan 8.290 nan 0.000 0.533 315 V N 2.861 122.766 119.914 -0.015 0.000 2.347 315 V HA 0.514 4.635 4.120 0.002 0.000 0.280 315 V C -1.561 174.327 176.094 -0.343 0.000 1.021 315 V CA -1.600 60.604 62.300 -0.160 0.000 0.847 315 V CB 1.868 33.648 31.823 -0.073 0.000 0.990 315 V HN 0.207 nan 8.190 nan 0.000 0.444 316 P HA 0.346 nan 4.420 nan 0.000 0.279 316 P C -0.927 176.010 177.300 -0.606 0.000 1.239 316 P CA -0.128 62.511 63.100 -0.767 0.000 0.789 316 P CB 0.883 31.953 31.700 -1.050 0.000 0.933 317 H N 1.455 120.325 119.070 -0.333 0.000 2.690 317 H HA 0.400 4.958 4.556 0.002 0.000 0.368 317 H C -0.310 174.787 175.328 -0.385 0.000 1.150 317 H CA -0.834 55.051 56.048 -0.271 0.000 1.174 317 H CB 1.958 31.667 29.762 -0.088 0.000 1.684 317 H HN 0.284 nan 8.280 nan 0.000 0.538 318 L N 4.437 125.445 121.223 -0.359 0.000 2.275 318 L HA 0.425 4.767 4.340 0.002 0.000 0.288 318 L C 0.280 177.025 176.870 -0.209 0.000 1.046 318 L CA -0.594 53.978 54.840 -0.448 0.000 0.805 318 L CB 0.858 42.478 42.059 -0.732 0.000 1.193 318 L HN 0.427 nan 8.230 nan 0.000 0.426 319 I N 0.693 121.152 120.570 -0.186 0.000 2.646 319 I HA 0.551 4.722 4.170 0.002 0.000 0.299 319 I C -1.199 174.759 176.117 -0.265 0.000 1.036 319 I CA -1.072 60.124 61.300 -0.174 0.000 1.074 319 I CB 2.084 40.059 38.000 -0.041 0.000 1.258 319 I HN 0.249 nan 8.210 nan 0.000 0.430 320 L N 6.022 127.025 121.223 -0.366 0.000 2.295 320 L HA 0.581 4.923 4.340 0.002 0.000 0.285 320 L C -0.113 176.536 176.870 -0.369 0.000 1.035 320 L CA -0.346 54.287 54.840 -0.346 0.000 0.806 320 L CB 1.459 43.312 42.059 -0.343 0.000 1.214 320 L HN 0.618 nan 8.230 nan 0.000 0.426 321 I N 0.125 120.563 120.570 -0.220 0.000 2.603 321 I HA 0.874 5.045 4.170 0.002 0.000 0.300 321 I C 0.110 176.163 176.117 -0.106 0.000 1.017 321 I CA -1.128 60.084 61.300 -0.145 0.000 1.098 321 I CB 1.986 39.957 38.000 -0.049 0.000 1.279 321 I HN 0.614 nan 8.210 nan 0.000 0.437 322 A N 3.572 126.348 122.820 -0.074 0.000 2.492 322 A HA 0.329 4.650 4.320 0.002 0.000 0.254 322 A C 1.098 178.682 177.584 -0.000 0.000 1.091 322 A CA 0.219 52.230 52.037 -0.043 0.000 0.768 322 A CB 0.071 19.086 19.000 0.024 0.000 1.028 322 A HN 0.977 nan 8.150 nan 0.000 0.498 323 S N 1.816 117.517 115.700 0.002 0.000 2.548 323 S HA 0.223 4.694 4.470 0.002 0.000 0.215 323 S C 0.617 175.233 174.600 0.026 0.000 0.976 323 S CA 0.196 58.407 58.200 0.019 0.000 0.908 323 S CB -0.233 62.981 63.200 0.023 0.000 0.781 323 S HN 0.973 nan 8.310 nan 0.000 0.519 324 R N -0.749 119.768 120.500 0.029 0.000 2.747 324 R HA 0.525 4.866 4.340 0.002 0.000 0.272 324 R C -2.251 174.080 176.300 0.051 0.000 1.032 324 R CA -1.009 55.112 56.100 0.035 0.000 0.896 324 R CB -0.181 30.136 30.300 0.028 0.000 1.253 324 R HN -0.144 nan 8.270 nan 0.000 0.461 325 D N 0.881 121.313 120.400 0.054 0.000 2.424 325 D HA 0.252 4.894 4.640 0.002 0.000 0.244 325 D C -0.247 176.099 176.300 0.077 0.000 1.134 325 D CA 0.397 54.441 54.000 0.072 0.000 0.881 325 D CB 0.642 41.475 40.800 0.055 0.000 1.191 325 D HN 0.318 nan 8.370 nan 0.000 0.445 326 I N 1.611 122.253 120.570 0.121 0.000 2.406 326 I HA 0.417 4.589 4.170 0.002 0.000 0.290 326 I C 0.236 176.436 176.117 0.139 0.000 0.999 326 I CA -1.009 60.366 61.300 0.125 0.000 1.124 326 I CB 1.728 39.815 38.000 0.146 0.000 1.289 326 I HN 0.270 nan 8.210 nan 0.000 0.441 327 A N 4.787 127.661 122.820 0.091 0.000 2.316 327 A HA 0.761 5.083 4.320 0.002 0.000 0.284 327 A C 0.461 178.096 177.584 0.085 0.000 1.115 327 A CA -0.446 51.635 52.037 0.072 0.000 0.812 327 A CB 0.703 19.730 19.000 0.044 0.000 1.064 327 A HN 0.859 nan 8.150 nan 0.000 0.489 328 A N 0.641 123.502 122.820 0.068 0.000 2.565 328 A HA 0.448 4.769 4.320 0.002 0.000 0.237 328 A C 1.632 179.247 177.584 0.051 0.000 1.053 328 A CA 1.039 53.115 52.037 0.065 0.000 0.755 328 A CB -0.732 18.288 19.000 0.034 0.000 0.980 328 A HN 2.757 nan 8.150 nan 0.000 0.506 329 G N 1.225 110.058 108.800 0.055 0.000 2.241 329 G HA2 -0.205 3.756 3.960 0.002 0.000 0.244 329 G HA3 -0.205 3.756 3.960 0.002 0.000 0.244 329 G C 0.147 175.067 174.900 0.033 0.000 0.998 329 G CA 0.379 45.502 45.100 0.038 0.000 0.621 329 G HN 0.893 nan 8.290 nan 0.000 0.519 330 E N 1.243 121.468 120.200 0.042 0.000 2.392 330 E HA 0.305 4.656 4.350 0.002 0.000 0.264 330 E C 0.310 176.923 176.600 0.021 0.000 1.024 330 E CA -0.192 56.224 56.400 0.028 0.000 0.903 330 E CB 0.821 30.540 29.700 0.033 0.000 0.963 330 E HN 0.488 nan 8.360 nan 0.000 0.432 331 E N 3.014 123.216 120.200 0.004 0.000 2.344 331 E HA 0.053 4.405 4.350 0.002 0.000 0.270 331 E C -0.590 176.004 176.600 -0.010 0.000 1.021 331 E CA -0.342 56.055 56.400 -0.005 0.000 0.887 331 E CB 0.548 30.236 29.700 -0.020 0.000 0.997 331 E HN 0.336 nan 8.360 nan 0.000 0.429 332 L N 5.657 126.875 121.223 -0.009 0.000 2.416 332 L HA 0.277 4.618 4.340 0.002 0.000 0.272 332 L C -0.144 176.743 176.870 0.029 0.000 1.161 332 L CA 0.019 54.852 54.840 -0.011 0.000 0.845 332 L CB 0.197 42.234 42.059 -0.036 0.000 1.119 332 L HN 0.490 nan 8.230 nan 0.000 0.464 333 L N 4.073 125.324 121.223 0.047 0.000 2.505 333 L HA 0.560 4.901 4.340 0.002 0.000 0.259 333 L C -0.844 176.107 176.870 0.136 0.000 0.952 333 L CA -0.569 54.284 54.840 0.021 0.000 0.840 333 L CB 2.158 44.165 42.059 -0.087 0.000 1.358 333 L HN 0.482 nan 8.230 nan 0.000 0.409 334 F N -1.172 118.779 119.950 0.002 0.000 2.650 334 F HA 0.633 5.161 4.527 0.002 0.000 0.320 334 F C -0.865 174.952 175.800 0.028 0.000 1.091 334 F CA -1.034 56.989 58.000 0.038 0.000 0.962 334 F CB 1.219 40.292 39.000 0.121 0.000 1.363 334 F HN 0.286 nan 8.300 nan 0.000 0.482 335 D N 1.213 121.737 120.400 0.206 0.000 2.339 335 D HA 0.133 4.775 4.640 0.002 0.000 0.241 335 D C 0.518 177.055 176.300 0.395 0.000 1.183 335 D CA -0.057 54.021 54.000 0.131 0.000 0.859 335 D CB 0.334 41.226 40.800 0.153 0.000 1.067 335 D HN 0.515 nan 8.370 nan 0.000 0.484 336 Y N 2.687 123.116 120.300 0.215 0.000 2.403 336 Y HA -0.007 4.543 4.550 0.002 0.000 0.291 336 Y C 2.341 178.250 175.900 0.015 0.000 1.143 336 Y CA 1.043 59.133 58.100 -0.016 0.000 1.257 336 Y CB -0.541 37.837 38.460 -0.137 0.000 0.984 336 Y HN 0.728 nan 8.280 nan 0.000 0.550 337 G N -0.441 108.505 108.800 0.244 0.000 2.205 337 G HA2 -0.304 3.658 3.960 0.002 0.000 0.261 337 G HA3 -0.304 3.658 3.960 0.002 0.000 0.261 337 G C 0.165 175.102 174.900 0.063 0.000 0.980 337 G CA 0.368 45.559 45.100 0.152 0.000 0.632 337 G HN 0.388 nan 8.290 nan 0.000 0.533 338 D N 0.470 120.876 120.400 0.011 0.000 2.344 338 D HA 0.385 5.026 4.640 0.002 0.000 0.253 338 D C 1.526 177.768 176.300 -0.097 0.000 1.255 338 D CA -0.386 53.580 54.000 -0.057 0.000 0.894 338 D CB 0.326 41.068 40.800 -0.097 0.000 1.067 338 D HN 0.228 nan 8.370 nan 0.000 0.492 339 R N 1.703 122.162 120.500 -0.068 0.000 2.397 339 R HA 0.060 4.402 4.340 0.002 0.000 0.241 339 R C 0.477 176.728 176.300 -0.082 0.000 0.914 339 R CA -0.135 55.920 56.100 -0.074 0.000 1.071 339 R CB -0.332 29.944 30.300 -0.040 0.000 1.116 339 R HN 0.431 nan 8.270 nan 0.000 0.524 340 S N 0.931 116.582 115.700 -0.082 0.000 2.546 340 S HA 0.012 4.483 4.470 0.002 0.000 0.290 340 S C 1.262 175.813 174.600 -0.082 0.000 1.290 340 S CA -0.258 57.898 58.200 -0.074 0.000 1.069 340 S CB 1.751 64.909 63.200 -0.070 0.000 0.846 340 S HN 0.196 nan 8.310 nan 0.000 0.495 341 K N 2.879 123.238 120.400 -0.069 0.000 2.089 341 K HA -0.247 4.074 4.320 0.002 0.000 0.210 341 K C 2.199 178.755 176.600 -0.073 0.000 1.048 341 K CA 1.692 57.937 56.287 -0.069 0.000 0.926 341 K CB -0.860 31.608 32.500 -0.054 0.000 0.714 341 K HN 0.862 nan 8.250 nan 0.000 0.448 342 A N 0.367 123.150 122.820 -0.061 0.000 1.902 342 A HA -0.134 4.187 4.320 0.002 0.000 0.217 342 A C 2.184 179.736 177.584 -0.054 0.000 1.181 342 A CA 2.085 54.090 52.037 -0.054 0.000 0.623 342 A CB -0.565 18.411 19.000 -0.039 0.000 0.818 342 A HN 0.384 nan 8.150 nan 0.000 0.443 343 S N -0.418 115.247 115.700 -0.058 0.000 2.383 343 S HA -0.036 4.436 4.470 0.002 0.000 0.227 343 S C 1.773 176.309 174.600 -0.107 0.000 1.026 343 S CA 1.274 59.452 58.200 -0.038 0.000 0.981 343 S CB -0.406 62.735 63.200 -0.099 0.000 0.818 343 S HN 0.534 nan 8.310 nan 0.000 0.472 344 I N 1.305 121.777 120.570 -0.164 0.000 2.315 344 I HA -0.161 4.010 4.170 0.002 0.000 0.248 344 I C 2.595 178.598 176.117 -0.188 0.000 1.117 344 I CA 1.171 62.339 61.300 -0.219 0.000 1.404 344 I CB -0.242 37.645 38.000 -0.188 0.000 1.071 344 I HN 0.290 nan 8.210 nan 0.000 0.419 345 E N 1.682 121.799 120.200 -0.140 0.000 2.077 345 E HA -0.227 4.125 4.350 0.002 0.000 0.193 345 E C 2.080 178.579 176.600 -0.169 0.000 0.989 345 E CA 1.849 58.174 56.400 -0.126 0.000 0.800 345 E CB -0.108 29.536 29.700 -0.093 0.000 0.746 345 E HN 0.416 nan 8.360 nan 0.000 0.452 346 A N -0.469 122.222 122.820 -0.216 0.000 2.021 346 A HA -0.013 4.309 4.320 0.002 0.000 0.216 346 A C 0.441 177.602 177.584 -0.704 0.000 1.163 346 A CA 0.834 52.630 52.037 -0.401 0.000 0.676 346 A CB -0.111 18.655 19.000 -0.390 0.000 0.818 346 A HN 0.398 nan 8.150 nan 0.000 0.453 347 H N -1.459 117.422 119.070 -0.315 0.000 2.488 347 H HA 0.206 4.763 4.556 0.002 0.000 0.237 347 H C -2.380 172.424 175.328 -0.873 0.000 1.395 347 H CA -1.458 54.207 56.048 -0.639 0.000 1.491 347 H CB 0.694 29.920 29.762 -0.894 0.000 1.567 347 H HN 0.221 nan 8.280 nan 0.000 0.508 348 P HA -0.151 nan 4.420 nan 0.000 0.222 348 P C 1.844 179.035 177.300 -0.182 0.000 1.147 348 P CA 0.934 63.894 63.100 -0.232 0.000 0.790 348 P CB -0.119 31.542 31.700 -0.065 0.000 0.780 349 W N -0.817 120.495 121.300 0.021 0.000 2.468 349 W HA -0.040 4.622 4.660 0.002 0.000 0.262 349 W C 0.983 177.495 176.519 -0.012 0.000 1.241 349 W CA 0.216 57.579 57.345 0.031 0.000 1.232 349 W CB -1.716 27.753 29.460 0.016 0.000 1.124 349 W HN -0.044 nan 8.180 nan 0.000 0.597 350 L N 1.427 122.287 121.223 -0.604 0.000 2.353 350 L HA -0.149 4.193 4.340 0.002 0.000 0.220 350 L C 2.504 179.244 176.870 -0.217 0.000 1.133 350 L CA 1.349 55.826 54.840 -0.605 0.000 0.798 350 L CB -0.484 41.094 42.059 -0.801 0.000 0.922 350 L HN -0.073 nan 8.230 nan 0.000 0.445 351 K N -1.371 118.900 120.400 -0.214 0.000 2.365 351 K HA -0.005 4.317 4.320 0.002 0.000 0.199 351 K C 0.303 176.549 176.600 -0.589 0.000 1.045 351 K CA 0.601 56.659 56.287 -0.383 0.000 0.962 351 K CB 0.079 32.294 32.500 -0.476 0.000 0.759 351 K HN 0.368 nan 8.250 nan 0.000 0.469 352 H N 0.000 119.142 119.070 0.120 0.000 2.539 352 H HA 0.000 4.557 4.556 0.002 0.000 0.296 352 H CA 0.000 56.098 56.048 0.083 0.000 1.023 352 H CB 0.000 29.795 29.762 0.055 0.000 1.292 352 H HN 0.000 nan 8.280 nan 0.000 0.496