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 1p53_1_B DATA FIRST_RESID 185 DATA SEQUENCE FVLPATPPQL VSPRVLEVDT QGTVVcSLDG LFPVSEAQVH LALGDQRLNP DATA SEQUENCE TVTYGNDSFS AKASVSVTAE DEGTQRLTcA VILGNQSQET LQTVTIYSFP DATA SEQUENCE APNVILTKPE VSEGTEVTVK cEAXXXXXXX XXXXXXXXXG PRAQLLLKAT DATA SEQUENCE PEDNGRSFSc SATLEVAGQL IHKNQTRELR VLYGPRLDER DCPGNWTWPE DATA SEQUENCE NSQQTPMCQA WGNPLPELKc LKDGTFPLPI GESVTVTRDL EGTYLcRARS DATA SEQUENCE TQGEVTREVT VNVLSP 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 185 F HA 0.000 nan 4.527 nan 0.000 0.279 185 F C 0.000 175.872 175.800 0.120 0.000 0.967 185 F CA 0.000 58.059 58.000 0.098 0.000 1.383 185 F CB 0.000 39.007 39.000 0.011 0.000 1.145 186 V N 1.930 122.113 119.914 0.448 0.000 2.567 186 V HA 0.606 4.726 4.120 -0.000 0.000 0.298 186 V C -1.741 174.554 176.094 0.334 0.000 1.047 186 V CA -0.407 62.067 62.300 0.290 0.000 0.880 186 V CB 1.624 33.574 31.823 0.211 0.000 1.009 186 V HN 0.846 nan 8.190 nan 0.000 0.429 187 L N 8.866 130.268 121.223 0.299 0.000 2.401 187 L HA 0.713 5.053 4.340 -0.000 0.000 0.263 187 L C -2.217 174.745 176.870 0.154 0.000 1.004 187 L CA -1.673 53.303 54.840 0.226 0.000 0.881 187 L CB 1.628 43.830 42.059 0.237 0.000 1.219 187 L HN 0.441 nan 8.230 nan 0.000 0.441 188 P HA 0.058 nan 4.420 nan 0.000 0.265 188 P C -0.479 176.866 177.300 0.076 0.000 1.187 188 P CA -0.165 62.988 63.100 0.088 0.000 0.766 188 P CB 0.780 32.529 31.700 0.082 0.000 0.820 189 A N 2.320 125.175 122.820 0.057 0.000 2.990 189 A HA 0.390 4.710 4.320 -0.000 0.000 0.282 189 A C 0.535 178.144 177.584 0.041 0.000 1.688 189 A CA 0.144 52.209 52.037 0.047 0.000 1.391 189 A CB -1.017 18.005 19.000 0.036 0.000 1.112 189 A HN 0.594 nan 8.150 nan 0.000 0.588 190 T N 2.808 117.391 114.554 0.047 0.000 3.041 190 T HA 0.575 4.925 4.350 -0.000 0.000 0.321 190 T C -3.326 171.401 174.700 0.045 0.000 1.184 190 T CA -1.414 60.710 62.100 0.040 0.000 1.050 190 T CB 1.805 70.696 68.868 0.039 0.000 1.159 190 T HN 0.266 nan 8.240 nan 0.000 0.469 191 P HA 0.373 nan 4.420 nan 0.000 0.275 191 P C -2.676 174.646 177.300 0.037 0.000 1.227 191 P CA -1.386 61.736 63.100 0.038 0.000 0.781 191 P CB 0.152 31.869 31.700 0.027 0.000 0.906 192 P HA 0.090 nan 4.420 nan 0.000 0.272 192 P C -0.332 176.971 177.300 0.005 0.000 1.230 192 P CA -0.088 63.033 63.100 0.036 0.000 0.788 192 P CB 0.701 32.459 31.700 0.097 0.000 0.949 193 Q N 1.280 121.059 119.800 -0.034 0.000 2.295 193 Q HA 0.307 4.647 4.340 -0.000 0.000 0.259 193 Q C -1.229 174.752 176.000 -0.031 0.000 0.976 193 Q CA -0.590 55.192 55.803 -0.035 0.000 0.923 193 Q CB 0.363 29.069 28.738 -0.053 0.000 1.185 193 Q HN 0.287 nan 8.270 nan 0.000 0.410 194 L N 5.109 126.325 121.223 -0.011 0.000 2.317 194 L HA 0.514 4.854 4.340 -0.000 0.000 0.281 194 L C -1.414 175.452 176.870 -0.006 0.000 1.024 194 L CA -0.522 54.317 54.840 -0.002 0.000 0.810 194 L CB 2.045 44.111 42.059 0.012 0.000 1.240 194 L HN 0.455 nan 8.230 nan 0.000 0.427 195 V N 3.985 123.895 119.914 -0.007 0.000 2.447 195 V HA 0.809 4.929 4.120 -0.000 0.000 0.292 195 V C -0.637 175.457 176.094 0.001 0.000 1.021 195 V CA -0.215 62.081 62.300 -0.006 0.000 0.850 195 V CB 1.326 33.141 31.823 -0.014 0.000 1.005 195 V HN 0.907 nan 8.190 nan 0.000 0.426 196 S N 4.894 120.596 115.700 0.005 0.000 2.547 196 S HA 0.754 5.224 4.470 -0.000 0.000 0.270 196 S C -3.238 171.370 174.600 0.013 0.000 1.150 196 S CA -1.160 57.046 58.200 0.009 0.000 0.850 196 S CB 2.261 65.468 63.200 0.011 0.000 1.118 196 S HN 0.529 nan 8.310 nan 0.000 0.461 197 P HA 0.351 nan 4.420 nan 0.000 0.271 197 P C -0.064 177.254 177.300 0.030 0.000 1.216 197 P CA -0.427 62.689 63.100 0.026 0.000 0.776 197 P CB 0.677 32.398 31.700 0.035 0.000 0.881 198 R N 0.657 121.175 120.500 0.030 0.000 2.307 198 R HA 0.101 4.441 4.340 -0.000 0.000 0.199 198 R C 0.622 176.952 176.300 0.051 0.000 1.000 198 R CA 0.485 56.602 56.100 0.029 0.000 1.023 198 R CB -0.118 30.190 30.300 0.015 0.000 0.908 198 R HN 0.482 nan 8.270 nan 0.000 0.473 199 V N -2.303 117.661 119.914 0.084 0.000 2.971 199 V HA 0.591 4.711 4.120 -0.000 0.000 0.309 199 V C -1.311 174.893 176.094 0.182 0.000 1.130 199 V CA -1.387 61.015 62.300 0.170 0.000 0.964 199 V CB 2.224 34.178 31.823 0.217 0.000 1.029 199 V HN -0.166 nan 8.190 nan 0.000 0.427 200 L N 1.896 123.186 121.223 0.113 0.000 2.464 200 L HA 0.616 4.956 4.340 -0.000 0.000 0.266 200 L C -0.301 176.286 176.870 -0.472 0.000 0.965 200 L CA -0.157 54.639 54.840 -0.075 0.000 0.833 200 L CB 1.997 44.023 42.059 -0.056 0.000 1.296 200 L HN 1.035 nan 8.230 nan 0.000 0.405 201 E N 2.507 122.332 120.200 -0.625 0.000 2.331 201 E HA 0.381 4.731 4.350 -0.000 0.000 0.272 201 E C -0.779 175.589 176.600 -0.387 0.000 1.036 201 E CA -0.691 55.180 56.400 -0.882 0.000 0.864 201 E CB 1.305 30.691 29.700 -0.523 0.000 1.035 201 E HN 0.502 nan 8.360 nan 0.000 0.408 202 V N 4.360 124.088 119.914 -0.310 0.000 2.901 202 V HA -0.124 3.996 4.120 -0.000 0.000 0.307 202 V C 0.255 176.291 176.094 -0.096 0.000 1.084 202 V CA 0.776 62.988 62.300 -0.146 0.000 1.184 202 V CB 0.435 32.206 31.823 -0.086 0.000 0.941 202 V HN 0.982 nan 8.190 nan 0.000 0.493 203 D N 1.026 121.387 120.400 -0.065 0.000 2.945 203 D HA -0.140 4.500 4.640 -0.000 0.000 0.225 203 D C 0.496 176.771 176.300 -0.042 0.000 1.158 203 D CA 1.577 55.552 54.000 -0.043 0.000 0.805 203 D CB -1.207 39.576 40.800 -0.028 0.000 1.098 203 D HN 0.996 nan 8.370 nan 0.000 0.426 204 T N -3.668 110.853 114.554 -0.056 0.000 2.858 204 T HA 0.622 4.972 4.350 -0.000 0.000 0.285 204 T C -0.290 174.387 174.700 -0.038 0.000 1.052 204 T CA -0.906 61.168 62.100 -0.044 0.000 1.009 204 T CB 3.014 71.851 68.868 -0.050 0.000 1.241 204 T HN 0.087 nan 8.240 nan 0.000 0.542 205 Q N -0.443 119.342 119.800 -0.025 0.000 2.342 205 Q HA 0.638 4.978 4.340 -0.000 0.000 0.267 205 Q C -0.561 175.432 176.000 -0.013 0.000 1.038 205 Q CA -0.877 54.915 55.803 -0.018 0.000 0.832 205 Q CB 1.591 30.322 28.738 -0.013 0.000 1.323 205 Q HN 1.077 nan 8.270 nan 0.000 0.448 206 G N 0.782 109.576 108.800 -0.011 0.000 2.685 206 G HA2 0.629 4.589 3.960 -0.000 0.000 0.298 206 G HA3 0.629 4.589 3.960 -0.000 0.000 0.298 206 G C -1.285 173.615 174.900 -0.001 0.000 1.277 206 G CA -0.519 44.579 45.100 -0.003 0.000 0.986 206 G HN 0.501 nan 8.290 nan 0.000 0.487 207 T N 0.390 114.945 114.554 0.003 0.000 2.847 207 T HA 0.492 4.842 4.350 -0.000 0.000 0.291 207 T C -0.491 174.211 174.700 0.004 0.000 0.998 207 T CA -0.212 61.889 62.100 0.002 0.000 0.967 207 T CB 1.444 70.312 68.868 0.001 0.000 0.954 207 T HN 0.338 nan 8.240 nan 0.000 0.441 208 V N 4.095 124.012 119.914 0.004 0.000 2.472 208 V HA 0.656 4.776 4.120 -0.000 0.000 0.290 208 V C -0.282 175.816 176.094 0.006 0.000 1.037 208 V CA -0.575 61.730 62.300 0.007 0.000 0.908 208 V CB 1.869 33.699 31.823 0.012 0.000 0.985 208 V HN 0.672 nan 8.190 nan 0.000 0.454 209 V N 3.820 123.736 119.914 0.003 0.000 2.623 209 V HA 0.427 4.547 4.120 -0.000 0.000 0.304 209 V C -0.565 175.523 176.094 -0.011 0.000 1.054 209 V CA -0.498 61.799 62.300 -0.006 0.000 0.882 209 V CB 1.844 33.655 31.823 -0.020 0.000 1.002 209 V HN 1.007 nan 8.190 nan 0.000 0.424 210 c N 4.759 123.357 118.600 -0.003 0.000 2.507 210 c HA 0.963 5.533 4.570 -0.000 0.000 0.319 210 c C 0.103 174.096 174.090 -0.161 0.000 1.208 210 c CA 0.037 56.359 56.329 -0.013 0.000 1.619 210 c CB 1.084 43.651 42.510 0.094 0.000 2.230 210 c HN 1.123 nan 8.230 nan 0.000 0.492 211 S N 5.050 120.574 115.700 -0.293 0.000 2.537 211 S HA 0.809 5.279 4.470 -0.000 0.000 0.270 211 S C -1.571 172.700 174.600 -0.547 0.000 1.142 211 S CA -0.687 57.122 58.200 -0.650 0.000 0.870 211 S CB 1.596 64.563 63.200 -0.390 0.000 1.112 211 S HN 1.052 nan 8.310 nan 0.000 0.466 212 L N 1.728 122.480 121.223 -0.784 0.000 2.422 212 L HA 0.852 5.192 4.340 -0.000 0.000 0.264 212 L C -1.572 175.225 176.870 -0.121 0.000 0.984 212 L CA -0.148 54.556 54.840 -0.227 0.000 0.819 212 L CB 2.098 44.241 42.059 0.140 0.000 1.330 212 L HN 1.016 nan 8.230 nan 0.000 0.410 213 D N 2.059 122.448 120.400 -0.017 0.000 2.433 213 D HA 0.690 5.330 4.640 -0.000 0.000 0.236 213 D C 0.481 176.825 176.300 0.073 0.000 1.026 213 D CA 0.660 54.676 54.000 0.027 0.000 0.884 213 D CB 2.016 42.815 40.800 -0.002 0.000 1.384 213 D HN 0.968 nan 8.370 nan 0.000 0.477 214 G N 1.184 110.040 108.800 0.093 0.000 2.171 214 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.238 214 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.238 214 G C -0.540 174.448 174.900 0.146 0.000 1.039 214 G CA 0.272 45.432 45.100 0.101 0.000 0.759 214 G HN 0.482 nan 8.290 nan 0.000 0.501 215 L N -0.241 121.095 121.223 0.189 0.000 2.331 215 L HA 0.998 5.338 4.340 -0.000 0.000 0.275 215 L C -0.632 176.412 176.870 0.290 0.000 1.022 215 L CA -1.652 53.324 54.840 0.226 0.000 0.812 215 L CB 1.597 43.802 42.059 0.243 0.000 1.257 215 L HN 0.397 nan 8.230 nan 0.000 0.435 216 F N 5.779 125.792 119.950 0.106 0.000 2.639 216 F HA 0.534 5.061 4.527 -0.000 0.000 0.320 216 F C -2.675 173.190 175.800 0.108 0.000 1.128 216 F CA -1.061 56.990 58.000 0.084 0.000 1.037 216 F CB 2.006 41.049 39.000 0.071 0.000 1.288 216 F HN 0.414 nan 8.300 nan 0.000 0.463 217 P HA 0.124 nan 4.420 nan 0.000 0.288 217 P C 0.626 177.677 177.300 -0.415 0.000 1.363 217 P CA 0.117 62.596 63.100 -1.036 0.000 0.837 217 P CB 1.772 32.834 31.700 -1.062 0.000 0.981 218 V N 4.310 124.102 119.914 -0.203 0.000 2.313 218 V HA -0.329 3.791 4.120 -0.000 0.000 0.253 218 V C 2.379 178.301 176.094 -0.286 0.000 1.070 218 V CA 3.209 65.462 62.300 -0.079 0.000 1.057 218 V CB -0.948 30.969 31.823 0.157 0.000 0.653 218 V HN 0.668 nan 8.190 nan 0.000 0.450 219 S N -1.373 113.993 115.700 -0.557 0.000 2.465 219 S HA -0.222 4.248 4.470 -0.000 0.000 0.241 219 S C 1.668 176.020 174.600 -0.414 0.000 1.000 219 S CA 1.744 59.462 58.200 -0.803 0.000 0.964 219 S CB -0.419 62.405 63.200 -0.626 0.000 0.763 219 S HN 0.825 nan 8.310 nan 0.000 0.512 220 E N 0.991 121.004 120.200 -0.312 0.000 2.364 220 E HA 0.380 4.730 4.350 -0.000 0.000 0.196 220 E C 0.806 177.276 176.600 -0.216 0.000 0.990 220 E CA 0.145 56.403 56.400 -0.237 0.000 0.886 220 E CB 0.204 29.756 29.700 -0.246 0.000 0.866 220 E HN 0.653 nan 8.360 nan 0.000 0.493 221 A N 1.626 124.312 122.820 -0.224 0.000 2.531 221 A HA 0.008 4.328 4.320 -0.000 0.000 0.236 221 A C 0.140 177.605 177.584 -0.200 0.000 1.062 221 A CA 0.147 52.045 52.037 -0.232 0.000 0.760 221 A CB 0.324 19.179 19.000 -0.240 0.000 0.995 221 A HN 0.007 nan 8.150 nan 0.000 0.501 222 Q N 0.826 120.516 119.800 -0.183 0.000 2.257 222 Q HA 0.480 4.820 4.340 -0.000 0.000 0.255 222 Q C -0.911 175.017 176.000 -0.119 0.000 0.920 222 Q CA -0.336 55.411 55.803 -0.092 0.000 0.927 222 Q CB 1.721 30.449 28.738 -0.016 0.000 1.229 222 Q HN 0.442 nan 8.270 nan 0.000 0.433 223 V N 3.510 123.402 119.914 -0.038 0.000 2.409 223 V HA 0.334 4.454 4.120 -0.000 0.000 0.291 223 V C -0.392 175.834 176.094 0.220 0.000 1.020 223 V CA -0.692 61.587 62.300 -0.034 0.000 0.848 223 V CB 1.171 32.877 31.823 -0.194 0.000 0.990 223 V HN 0.688 nan 8.190 nan 0.000 0.430 224 H N 4.976 124.026 119.070 -0.034 0.000 2.504 224 H HA 0.560 5.116 4.556 -0.000 0.000 0.322 224 H C -1.192 174.142 175.328 0.009 0.000 1.055 224 H CA -0.877 55.162 56.048 -0.014 0.000 1.231 224 H CB 2.225 31.978 29.762 -0.015 0.000 1.417 224 H HN 0.322 nan 8.280 nan 0.000 0.472 225 L N 2.870 124.154 121.223 0.102 0.000 2.362 225 L HA 0.649 4.989 4.340 -0.000 0.000 0.275 225 L C -0.741 176.150 176.870 0.036 0.000 0.998 225 L CA -0.312 54.567 54.840 0.066 0.000 0.820 225 L CB 1.508 43.597 42.059 0.050 0.000 1.270 225 L HN 0.830 nan 8.230 nan 0.000 0.415 226 A N 3.780 126.621 122.820 0.036 0.000 2.594 226 A HA 0.753 5.073 4.320 -0.000 0.000 0.295 226 A C -1.987 175.608 177.584 0.018 0.000 1.071 226 A CA -0.472 51.577 52.037 0.020 0.000 0.685 226 A CB 1.541 20.554 19.000 0.022 0.000 1.285 226 A HN 0.558 nan 8.150 nan 0.000 0.405 227 L N 1.987 123.216 121.223 0.010 0.000 2.408 227 L HA 0.631 4.971 4.340 -0.000 0.000 0.257 227 L C 0.694 177.567 176.870 0.005 0.000 1.053 227 L CA 1.101 55.946 54.840 0.008 0.000 0.922 227 L CB 0.792 42.853 42.059 0.003 0.000 1.261 227 L HN 1.855 nan 8.230 nan 0.000 0.458 228 G N 3.394 112.199 108.800 0.009 0.000 2.381 228 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.206 228 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.206 228 G C 0.615 175.517 174.900 0.003 0.000 0.274 228 G CA 1.008 46.112 45.100 0.007 0.000 1.035 228 G HN 1.238 nan 8.290 nan 0.000 0.449 229 D N -0.545 119.857 120.400 0.003 0.000 2.946 229 D HA -0.204 4.436 4.640 -0.000 0.000 0.202 229 D C 0.490 176.787 176.300 -0.005 0.000 1.068 229 D CA 2.476 56.475 54.000 -0.001 0.000 1.011 229 D CB -0.888 39.912 40.800 -0.001 0.000 1.105 229 D HN 0.972 nan 8.370 nan 0.000 0.425 230 Q N 0.048 119.845 119.800 -0.005 0.000 2.339 230 Q HA 0.353 4.693 4.340 -0.000 0.000 0.268 230 Q C -0.779 175.214 176.000 -0.011 0.000 1.027 230 Q CA -0.932 54.865 55.803 -0.010 0.000 0.759 230 Q CB 0.818 29.550 28.738 -0.009 0.000 1.244 230 Q HN 0.331 nan 8.270 nan 0.000 0.464 231 R N 3.539 124.026 120.500 -0.021 0.000 2.216 231 R HA 0.410 4.750 4.340 -0.000 0.000 0.332 231 R C -0.708 175.573 176.300 -0.031 0.000 1.056 231 R CA -0.495 55.587 56.100 -0.030 0.000 0.901 231 R CB 0.481 30.747 30.300 -0.057 0.000 1.039 231 R HN 0.352 nan 8.270 nan 0.000 0.456 232 L N 2.695 123.905 121.223 -0.021 0.000 2.436 232 L HA 0.215 4.555 4.340 -0.000 0.000 0.265 232 L C 0.083 176.938 176.870 -0.024 0.000 1.168 232 L CA -0.722 54.109 54.840 -0.017 0.000 0.815 232 L CB 0.560 42.617 42.059 -0.003 0.000 1.109 232 L HN 0.703 nan 8.230 nan 0.000 0.462 233 N N 2.575 121.262 118.700 -0.021 0.000 2.678 233 N HA 0.323 5.063 4.740 -0.000 0.000 0.231 233 N C -2.442 173.060 175.510 -0.014 0.000 1.038 233 N CA -1.179 51.856 53.050 -0.023 0.000 0.932 233 N CB 0.731 39.205 38.487 -0.023 0.000 1.176 233 N HN 0.344 nan 8.380 nan 0.000 0.511 234 P HA 0.235 nan 4.420 nan 0.000 0.274 234 P C -0.256 177.039 177.300 -0.009 0.000 1.246 234 P CA -0.179 62.921 63.100 0.000 0.000 0.795 234 P CB 0.754 32.464 31.700 0.017 0.000 1.006 235 T N 0.583 115.131 114.554 -0.011 0.000 3.064 235 T HA 0.280 4.630 4.350 -0.000 0.000 0.367 235 T C -0.552 174.121 174.700 -0.046 0.000 1.202 235 T CA -0.418 61.667 62.100 -0.025 0.000 1.133 235 T CB 0.153 69.010 68.868 -0.018 0.000 1.074 235 T HN 0.262 nan 8.240 nan 0.000 0.519 236 V N 4.303 124.166 119.914 -0.085 0.000 2.530 236 V HA 0.577 4.697 4.120 -0.000 0.000 0.282 236 V C -0.138 175.756 176.094 -0.332 0.000 1.048 236 V CA 0.325 62.515 62.300 -0.183 0.000 0.997 236 V CB 0.989 32.666 31.823 -0.244 0.000 0.987 236 V HN 0.766 nan 8.190 nan 0.000 0.477 237 T N 7.589 121.973 114.554 -0.282 0.000 2.770 237 T HA 0.537 4.887 4.350 -0.000 0.000 0.283 237 T C -1.002 173.550 174.700 -0.247 0.000 0.988 237 T CA 0.069 62.038 62.100 -0.219 0.000 0.957 237 T CB 0.739 69.559 68.868 -0.080 0.000 0.930 237 T HN 0.610 nan 8.240 nan 0.000 0.443 238 Y N 1.402 121.755 120.300 0.088 0.000 2.310 238 Y HA 0.624 5.174 4.550 -0.000 0.000 0.326 238 Y C 1.000 176.943 175.900 0.071 0.000 1.151 238 Y CA -0.356 57.803 58.100 0.099 0.000 1.195 238 Y CB 1.168 39.674 38.460 0.076 0.000 1.210 238 Y HN 0.837 nan 8.280 nan 0.000 0.483 239 G N 1.034 109.979 108.800 0.242 0.000 3.175 239 G HA2 0.226 4.186 3.960 -0.000 0.000 0.255 239 G HA3 0.226 4.186 3.960 -0.000 0.000 0.255 239 G C -1.034 173.957 174.900 0.151 0.000 1.352 239 G CA -1.291 43.897 45.100 0.146 0.000 1.037 239 G HN 0.635 nan 8.290 nan 0.000 0.556 240 N N 0.687 119.453 118.700 0.110 0.000 2.402 240 N HA 0.158 4.898 4.740 -0.000 0.000 0.259 240 N C -0.893 174.694 175.510 0.128 0.000 1.167 240 N CA -0.055 53.062 53.050 0.112 0.000 0.949 240 N CB 0.882 39.417 38.487 0.080 0.000 1.212 240 N HN 0.459 nan 8.380 nan 0.000 0.493 241 D N -0.724 119.779 120.400 0.172 0.000 2.907 241 D HA -0.158 4.482 4.640 -0.000 0.000 0.226 241 D C -0.929 175.486 176.300 0.191 0.000 1.141 241 D CA 1.206 55.327 54.000 0.201 0.000 0.779 241 D CB -1.859 39.044 40.800 0.170 0.000 1.095 241 D HN 0.788 nan 8.370 nan 0.000 0.430 242 S N -1.177 114.652 115.700 0.216 0.000 2.588 242 S HA 0.819 5.289 4.470 -0.000 0.000 0.269 242 S C -0.792 173.991 174.600 0.305 0.000 1.157 242 S CA -1.185 57.135 58.200 0.200 0.000 0.824 242 S CB 2.766 66.009 63.200 0.071 0.000 1.126 242 S HN 0.419 nan 8.310 nan 0.000 0.464 243 F N -1.321 118.684 119.950 0.092 0.000 2.685 243 F HA 0.908 5.435 4.527 -0.000 0.000 0.315 243 F C -0.858 174.911 175.800 -0.053 0.000 1.126 243 F CA -0.725 57.275 58.000 0.001 0.000 0.950 243 F CB 1.567 40.573 39.000 0.010 0.000 1.360 243 F HN 0.781 nan 8.300 nan 0.000 0.469 244 S N 1.446 117.066 115.700 -0.134 0.000 2.750 244 S HA 0.770 5.240 4.470 -0.000 0.000 0.276 244 S C -1.254 173.360 174.600 0.022 0.000 1.165 244 S CA -0.108 57.980 58.200 -0.188 0.000 1.047 244 S CB 0.630 63.740 63.200 -0.150 0.000 1.056 244 S HN 1.306 nan 8.310 nan 0.000 0.481 245 A N 4.489 127.378 122.820 0.116 0.000 2.290 245 A HA 0.758 5.078 4.320 -0.000 0.000 0.310 245 A C -0.258 177.350 177.584 0.040 0.000 1.202 245 A CA -0.611 51.494 52.037 0.115 0.000 0.837 245 A CB 0.785 19.912 19.000 0.212 0.000 1.139 245 A HN 0.716 nan 8.150 nan 0.000 0.509 246 K N 1.511 121.920 120.400 0.015 0.000 2.397 246 K HA 0.715 5.035 4.320 -0.000 0.000 0.253 246 K C -1.102 175.500 176.600 0.004 0.000 0.932 246 K CA -0.389 55.900 56.287 0.004 0.000 0.795 246 K CB 1.757 34.252 32.500 -0.008 0.000 1.159 246 K HN 0.999 nan 8.250 nan 0.000 0.424 247 A N 2.289 125.112 122.820 0.005 0.000 2.547 247 A HA 0.513 4.833 4.320 -0.000 0.000 0.297 247 A C -1.158 176.426 177.584 0.000 0.000 1.056 247 A CA -0.731 51.307 52.037 0.002 0.000 0.688 247 A CB 1.774 20.777 19.000 0.005 0.000 1.282 247 A HN 0.600 nan 8.150 nan 0.000 0.400 248 S N -0.112 115.586 115.700 -0.003 0.000 2.601 248 S HA 0.626 5.096 4.470 -0.000 0.000 0.271 248 S C -0.187 174.410 174.600 -0.006 0.000 1.305 248 S CA -0.369 57.828 58.200 -0.005 0.000 1.022 248 S CB 1.103 64.299 63.200 -0.006 0.000 0.940 248 S HN 1.011 nan 8.310 nan 0.000 0.525 249 V N 1.685 121.594 119.914 -0.007 0.000 2.623 249 V HA 0.551 4.671 4.120 -0.000 0.000 0.304 249 V C -0.447 175.638 176.094 -0.016 0.000 1.054 249 V CA -0.752 61.542 62.300 -0.010 0.000 0.882 249 V CB 1.736 33.554 31.823 -0.008 0.000 1.002 249 V HN 0.784 nan 8.190 nan 0.000 0.424 250 S N 2.892 118.581 115.700 -0.018 0.000 2.503 250 S HA 0.851 5.321 4.470 -0.000 0.000 0.301 250 S C -0.315 174.269 174.600 -0.027 0.000 1.087 250 S CA -0.722 57.464 58.200 -0.023 0.000 1.042 250 S CB 2.007 65.196 63.200 -0.019 0.000 1.043 250 S HN 1.039 nan 8.310 nan 0.000 0.489 251 V N 0.385 120.278 119.914 -0.036 0.000 2.735 251 V HA 0.773 4.893 4.120 -0.000 0.000 0.310 251 V C -0.070 176.000 176.094 -0.040 0.000 1.061 251 V CA -0.685 61.592 62.300 -0.039 0.000 0.913 251 V CB 1.298 33.091 31.823 -0.050 0.000 1.005 251 V HN 0.746 nan 8.190 nan 0.000 0.428 252 T N 2.547 117.083 114.554 -0.030 0.000 2.849 252 T HA 0.627 4.977 4.350 -0.000 0.000 0.276 252 T C 1.503 176.187 174.700 -0.026 0.000 0.971 252 T CA 0.137 62.221 62.100 -0.025 0.000 0.949 252 T CB 1.529 70.387 68.868 -0.017 0.000 1.093 252 T HN 1.203 nan 8.240 nan 0.000 0.545 253 A N 0.323 123.132 122.820 -0.018 0.000 2.015 253 A HA -0.100 4.220 4.320 -0.000 0.000 0.219 253 A C 2.119 179.697 177.584 -0.010 0.000 1.163 253 A CA 1.738 53.767 52.037 -0.013 0.000 0.646 253 A CB -0.889 18.108 19.000 -0.005 0.000 0.806 253 A HN 0.960 nan 8.150 nan 0.000 0.448 254 E N 0.189 120.384 120.200 -0.009 0.000 2.204 254 E HA -0.186 4.164 4.350 -0.000 0.000 0.195 254 E C 0.049 176.644 176.600 -0.008 0.000 0.990 254 E CA 1.202 57.598 56.400 -0.006 0.000 0.821 254 E CB -0.423 29.273 29.700 -0.006 0.000 0.750 254 E HN 0.446 nan 8.360 nan 0.000 0.477 255 D N 1.661 122.054 120.400 -0.013 0.000 2.400 255 D HA 0.054 4.694 4.640 -0.000 0.000 0.243 255 D C -0.296 175.996 176.300 -0.013 0.000 1.184 255 D CA 0.247 54.238 54.000 -0.014 0.000 0.853 255 D CB -0.171 40.617 40.800 -0.020 0.000 0.944 255 D HN 0.347 nan 8.370 nan 0.000 0.501 256 E N 0.308 120.503 120.200 -0.008 0.000 2.383 256 E HA 0.378 4.728 4.350 -0.000 0.000 0.264 256 E C 1.046 177.651 176.600 0.008 0.000 1.050 256 E CA -0.014 56.386 56.400 -0.000 0.000 0.896 256 E CB 0.987 30.691 29.700 0.007 0.000 0.982 256 E HN 0.232 nan 8.360 nan 0.000 0.424 257 G N 1.711 110.523 108.800 0.019 0.000 2.512 257 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.210 257 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.210 257 G C -0.497 174.416 174.900 0.021 0.000 1.295 257 G CA -0.509 44.603 45.100 0.020 0.000 0.934 257 G HN 0.495 nan 8.290 nan 0.000 0.554 258 T N 2.495 117.058 114.554 0.016 0.000 2.794 258 T HA 0.575 4.925 4.350 -0.000 0.000 0.296 258 T C 0.083 174.790 174.700 0.011 0.000 0.949 258 T CA 0.039 62.148 62.100 0.015 0.000 1.101 258 T CB 1.322 70.197 68.868 0.011 0.000 0.905 258 T HN 0.588 nan 8.240 nan 0.000 0.516 259 Q N 1.791 121.599 119.800 0.012 0.000 2.399 259 Q HA 0.433 4.773 4.340 -0.000 0.000 0.276 259 Q C -0.360 175.647 176.000 0.011 0.000 1.098 259 Q CA -0.852 54.957 55.803 0.009 0.000 0.827 259 Q CB 2.430 31.172 28.738 0.006 0.000 1.386 259 Q HN 0.561 nan 8.270 nan 0.000 0.443 260 R N 1.681 122.188 120.500 0.010 0.000 2.215 260 R HA 0.394 4.734 4.340 -0.000 0.000 0.337 260 R C -1.054 175.255 176.300 0.015 0.000 1.010 260 R CA -0.516 55.592 56.100 0.013 0.000 0.871 260 R CB 0.193 30.500 30.300 0.013 0.000 1.134 260 R HN 0.414 nan 8.270 nan 0.000 0.477 261 L N 4.919 126.152 121.223 0.016 0.000 2.272 261 L HA 0.451 4.791 4.340 -0.000 0.000 0.289 261 L C -0.768 176.117 176.870 0.025 0.000 1.032 261 L CA 0.188 55.040 54.840 0.019 0.000 0.810 261 L CB 1.654 43.723 42.059 0.018 0.000 1.205 261 L HN 0.767 nan 8.230 nan 0.000 0.422 262 T N 1.283 115.856 114.554 0.031 0.000 2.893 262 T HA 0.551 4.901 4.350 -0.000 0.000 0.291 262 T C -0.778 173.954 174.700 0.054 0.000 1.028 262 T CA -0.759 61.365 62.100 0.039 0.000 0.995 262 T CB 1.360 70.252 68.868 0.039 0.000 1.051 262 T HN 0.713 nan 8.240 nan 0.000 0.470 263 c N 2.635 121.271 118.600 0.060 0.000 2.364 263 c HA 0.871 5.441 4.570 -0.000 0.000 0.324 263 c C -0.052 174.083 174.090 0.076 0.000 1.234 263 c CA -0.141 56.238 56.329 0.083 0.000 1.417 263 c CB -0.628 41.938 42.510 0.093 0.000 2.101 263 c HN 1.256 nan 8.230 nan 0.000 0.466 264 A N 5.522 128.384 122.820 0.070 0.000 2.330 264 A HA 0.767 5.087 4.320 -0.000 0.000 0.313 264 A C -0.957 176.608 177.584 -0.032 0.000 1.124 264 A CA -0.353 51.686 52.037 0.003 0.000 0.774 264 A CB 1.157 20.120 19.000 -0.062 0.000 1.198 264 A HN 0.910 nan 8.150 nan 0.000 0.465 265 V N 3.677 123.582 119.914 -0.015 0.000 2.398 265 V HA 0.523 4.643 4.120 -0.000 0.000 0.286 265 V C -0.344 175.687 176.094 -0.105 0.000 1.026 265 V CA -0.118 62.156 62.300 -0.044 0.000 0.868 265 V CB 0.913 32.789 31.823 0.088 0.000 0.982 265 V HN 0.717 nan 8.190 nan 0.000 0.443 266 I N 5.631 126.093 120.570 -0.180 0.000 2.533 266 I HA 0.545 4.715 4.170 -0.000 0.000 0.290 266 I C -0.873 175.103 176.117 -0.236 0.000 1.056 266 I CA -0.418 60.766 61.300 -0.194 0.000 1.057 266 I CB 2.234 40.079 38.000 -0.259 0.000 1.240 266 I HN 0.344 nan 8.210 nan 0.000 0.423 267 L N 5.636 126.693 121.223 -0.277 0.000 2.504 267 L HA 0.609 4.949 4.340 -0.000 0.000 0.265 267 L C 0.590 177.036 176.870 -0.706 0.000 0.975 267 L CA -0.159 54.328 54.840 -0.588 0.000 0.864 267 L CB 1.438 43.070 42.059 -0.712 0.000 1.212 267 L HN 0.992 nan 8.230 nan 0.000 0.416 268 G N 3.578 112.058 108.800 -0.533 0.000 2.536 268 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.277 268 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.277 268 G C 0.412 175.288 174.900 -0.040 0.000 1.155 268 G CA 0.540 45.522 45.100 -0.197 0.000 0.960 268 G HN 0.818 nan 8.290 nan 0.000 0.544 269 N N 1.355 120.104 118.700 0.083 0.000 2.205 269 N HA 0.201 4.941 4.740 -0.000 0.000 0.201 269 N C 0.634 176.176 175.510 0.053 0.000 1.128 269 N CA 0.629 53.710 53.050 0.051 0.000 0.867 269 N CB 0.353 38.879 38.487 0.065 0.000 0.996 269 N HN 0.815 nan 8.380 nan 0.000 0.503 270 Q N 0.407 120.257 119.800 0.083 0.000 2.235 270 Q HA 0.613 4.953 4.340 -0.000 0.000 0.256 270 Q C -0.598 175.412 176.000 0.016 0.000 0.951 270 Q CA -0.712 55.139 55.803 0.080 0.000 0.890 270 Q CB 1.869 30.715 28.738 0.179 0.000 1.279 270 Q HN 0.341 nan 8.270 nan 0.000 0.444 271 S N 1.174 116.882 115.700 0.013 0.000 2.547 271 S HA 0.458 4.928 4.470 -0.000 0.000 0.270 271 S C -1.495 173.110 174.600 0.009 0.000 1.150 271 S CA -1.076 57.115 58.200 -0.015 0.000 0.850 271 S CB 1.778 64.943 63.200 -0.059 0.000 1.118 271 S HN 0.404 nan 8.310 nan 0.000 0.461 272 Q N 1.510 121.318 119.800 0.014 0.000 2.330 272 Q HA 0.572 4.912 4.340 -0.000 0.000 0.269 272 Q C -1.012 175.005 176.000 0.028 0.000 1.022 272 Q CA -0.301 55.522 55.803 0.032 0.000 0.796 272 Q CB 2.071 30.843 28.738 0.056 0.000 1.271 272 Q HN 0.905 nan 8.270 nan 0.000 0.450 273 E N 1.061 121.276 120.200 0.024 0.000 2.288 273 E HA 0.675 5.025 4.350 -0.000 0.000 0.268 273 E C -1.111 175.506 176.600 0.029 0.000 0.885 273 E CA -0.402 56.013 56.400 0.025 0.000 0.767 273 E CB 1.664 31.372 29.700 0.014 0.000 1.220 273 E HN 0.429 nan 8.360 nan 0.000 0.427 274 T N 2.669 117.243 114.554 0.033 0.000 2.900 274 T HA 0.452 4.802 4.350 -0.000 0.000 0.295 274 T C -1.307 173.409 174.700 0.026 0.000 1.044 274 T CA -0.611 61.506 62.100 0.028 0.000 0.995 274 T CB 1.146 70.031 68.868 0.029 0.000 1.072 274 T HN 0.412 nan 8.240 nan 0.000 0.473 275 L N 2.247 123.482 121.223 0.020 0.000 2.342 275 L HA 0.732 5.072 4.340 -0.000 0.000 0.271 275 L C -1.030 175.850 176.870 0.016 0.000 1.008 275 L CA -0.134 54.718 54.840 0.019 0.000 0.818 275 L CB 1.772 43.841 42.059 0.016 0.000 1.296 275 L HN 0.647 nan 8.230 nan 0.000 0.427 276 Q N 2.126 121.935 119.800 0.016 0.000 2.295 276 Q HA 0.426 4.766 4.340 -0.000 0.000 0.268 276 Q C -1.306 174.702 176.000 0.014 0.000 1.010 276 Q CA -0.690 55.121 55.803 0.013 0.000 0.856 276 Q CB 2.294 31.040 28.738 0.014 0.000 1.349 276 Q HN 0.817 nan 8.270 nan 0.000 0.412 277 T N -1.467 113.095 114.554 0.012 0.000 2.922 277 T HA 0.691 5.041 4.350 -0.000 0.000 0.285 277 T C -0.074 174.636 174.700 0.016 0.000 1.005 277 T CA -0.595 61.513 62.100 0.013 0.000 1.061 277 T CB 1.244 70.119 68.868 0.011 0.000 1.007 277 T HN 0.234 nan 8.240 nan 0.000 0.502 278 V N 2.235 122.160 119.914 0.019 0.000 2.577 278 V HA 0.430 4.550 4.120 -0.000 0.000 0.303 278 V C -0.041 176.072 176.094 0.032 0.000 1.042 278 V CA -0.923 61.392 62.300 0.025 0.000 0.872 278 V CB 2.140 33.974 31.823 0.020 0.000 0.998 278 V HN 1.152 nan 8.190 nan 0.000 0.423 279 T N 6.038 120.623 114.554 0.052 0.000 2.733 279 T HA 0.600 4.950 4.350 -0.000 0.000 0.294 279 T C -0.115 174.655 174.700 0.116 0.000 0.956 279 T CA -0.069 62.074 62.100 0.071 0.000 0.987 279 T CB 0.457 69.366 68.868 0.069 0.000 0.920 279 T HN 0.391 nan 8.240 nan 0.000 0.470 280 I N 4.897 125.506 120.570 0.065 0.000 2.315 280 I HA 0.386 4.556 4.170 -0.000 0.000 0.291 280 I C -0.275 175.864 176.117 0.038 0.000 1.006 280 I CA -1.002 60.297 61.300 -0.001 0.000 1.265 280 I CB 0.444 38.419 38.000 -0.041 0.000 1.387 280 I HN 0.683 nan 8.210 nan 0.000 0.475 281 Y N 3.954 124.250 120.300 -0.007 0.000 2.598 281 Y HA 0.780 5.330 4.550 -0.000 0.000 0.340 281 Y C -0.244 175.668 175.900 0.020 0.000 1.038 281 Y CA -1.394 56.699 58.100 -0.013 0.000 1.100 281 Y CB 1.243 39.672 38.460 -0.051 0.000 1.281 281 Y HN 0.460 nan 8.280 nan 0.000 0.488 282 S N 2.081 117.902 115.700 0.201 0.000 2.473 282 S HA 0.629 5.099 4.470 -0.000 0.000 0.307 282 S C -1.651 173.161 174.600 0.354 0.000 1.094 282 S CA -0.510 57.794 58.200 0.173 0.000 1.070 282 S CB 1.190 64.450 63.200 0.100 0.000 1.019 282 S HN 0.661 nan 8.310 nan 0.000 0.480 283 F N 3.754 123.816 119.950 0.186 0.000 2.564 283 F HA 0.510 5.037 4.527 -0.000 0.000 0.368 283 F C -2.834 173.022 175.800 0.093 0.000 1.127 283 F CA -2.731 55.369 58.000 0.166 0.000 1.170 283 F CB 0.921 40.065 39.000 0.240 0.000 1.397 283 F HN 0.410 nan 8.300 nan 0.000 0.493 284 P HA 0.179 nan 4.420 nan 0.000 0.265 284 P C -0.446 176.840 177.300 -0.023 0.000 1.222 284 P CA 0.103 63.270 63.100 0.112 0.000 0.767 284 P CB 0.528 32.301 31.700 0.121 0.000 0.801 285 A N 6.717 129.467 122.820 -0.117 0.000 2.531 285 A HA 0.253 4.573 4.320 -0.000 0.000 0.236 285 A C -1.769 175.737 177.584 -0.129 0.000 1.062 285 A CA -0.882 51.024 52.037 -0.218 0.000 0.760 285 A CB -0.827 18.083 19.000 -0.149 0.000 0.995 285 A HN 0.422 nan 8.150 nan 0.000 0.501 286 P HA 0.098 nan 4.420 nan 0.000 0.277 286 P C -0.936 176.342 177.300 -0.037 0.000 1.354 286 P CA -0.385 62.680 63.100 -0.058 0.000 0.891 286 P CB 0.210 31.880 31.700 -0.050 0.000 1.058 287 N N 2.221 120.910 118.700 -0.019 0.000 2.475 287 N HA 0.081 4.821 4.740 -0.000 0.000 0.267 287 N C -0.109 175.401 175.510 0.001 0.000 1.169 287 N CA -0.169 52.876 53.050 -0.009 0.000 0.947 287 N CB 1.197 39.681 38.487 -0.004 0.000 1.061 287 N HN 0.215 nan 8.380 nan 0.000 0.466 288 V N 4.564 124.485 119.914 0.010 0.000 2.488 288 V HA 0.328 4.448 4.120 -0.000 0.000 0.277 288 V C 0.063 176.167 176.094 0.017 0.000 1.046 288 V CA -0.434 61.880 62.300 0.023 0.000 0.986 288 V CB 0.029 31.885 31.823 0.054 0.000 0.989 288 V HN 0.477 nan 8.190 nan 0.000 0.475 289 I N 7.552 128.123 120.570 0.002 0.000 2.339 289 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 289 I C -0.509 175.596 176.117 -0.020 0.000 0.994 289 I CA -0.486 60.810 61.300 -0.006 0.000 1.191 289 I CB 1.514 39.507 38.000 -0.011 0.000 1.343 289 I HN 0.467 nan 8.210 nan 0.000 0.458 290 L N 6.063 127.283 121.223 -0.006 0.000 2.305 290 L HA 0.283 4.623 4.340 -0.000 0.000 0.284 290 L C 1.457 178.320 176.870 -0.010 0.000 1.013 290 L CA -0.484 54.349 54.840 -0.011 0.000 0.819 290 L CB 1.800 43.874 42.059 0.025 0.000 1.227 290 L HN 0.672 nan 8.230 nan 0.000 0.417 291 T N -0.759 113.782 114.554 -0.022 0.000 2.822 291 T HA -0.188 4.162 4.350 -0.000 0.000 0.270 291 T C 0.669 175.367 174.700 -0.003 0.000 1.064 291 T CA 1.151 63.242 62.100 -0.014 0.000 1.131 291 T CB -0.099 68.758 68.868 -0.019 0.000 0.858 291 T HN 0.372 nan 8.240 nan 0.000 0.483 292 K N 1.162 121.564 120.400 0.003 0.000 2.606 292 K HA 0.339 4.658 4.320 -0.000 0.000 0.259 292 K C -2.427 174.186 176.600 0.022 0.000 1.001 292 K CA -1.891 54.403 56.287 0.011 0.000 0.881 292 K CB 1.706 34.212 32.500 0.011 0.000 1.288 292 K HN -0.226 nan 8.250 nan 0.000 0.452 293 P HA -0.182 nan 4.420 nan 0.000 0.213 293 P C -0.530 176.791 177.300 0.036 0.000 1.170 293 P CA 1.058 64.178 63.100 0.033 0.000 0.898 293 P CB 0.394 32.108 31.700 0.024 0.000 0.787 294 E N -0.530 119.685 120.200 0.025 0.000 2.179 294 E HA 0.508 4.858 4.350 -0.000 0.000 0.275 294 E C -1.501 175.113 176.600 0.024 0.000 0.945 294 E CA -0.808 55.605 56.400 0.023 0.000 0.792 294 E CB 1.804 31.510 29.700 0.011 0.000 1.125 294 E HN -0.209 nan 8.360 nan 0.000 0.397 295 V N 2.415 122.347 119.914 0.031 0.000 3.216 295 V HA 0.336 4.456 4.120 -0.000 0.000 0.302 295 V C -0.811 175.307 176.094 0.040 0.000 1.286 295 V CA -0.617 61.702 62.300 0.032 0.000 1.048 295 V CB 2.606 34.449 31.823 0.034 0.000 1.081 295 V HN 0.731 nan 8.190 nan 0.000 0.442 296 S N 1.505 117.228 115.700 0.039 0.000 2.585 296 S HA 0.340 4.810 4.470 -0.000 0.000 0.277 296 S C -0.237 174.402 174.600 0.065 0.000 1.241 296 S CA -0.264 57.967 58.200 0.051 0.000 1.041 296 S CB 0.909 64.134 63.200 0.042 0.000 0.987 296 S HN 0.811 nan 8.310 nan 0.000 0.512 297 E N 1.376 121.631 120.200 0.092 0.000 2.568 297 E HA 0.136 4.486 4.350 -0.000 0.000 0.262 297 E C 1.150 177.792 176.600 0.070 0.000 0.961 297 E CA 1.041 57.495 56.400 0.090 0.000 0.945 297 E CB -0.034 29.745 29.700 0.132 0.000 0.924 297 E HN 0.938 nan 8.360 nan 0.000 0.467 298 G N 3.254 112.087 108.800 0.055 0.000 2.268 298 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.240 298 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.240 298 G C 0.416 175.336 174.900 0.033 0.000 1.010 298 G CA 0.298 45.424 45.100 0.043 0.000 0.618 298 G HN 0.652 nan 8.290 nan 0.000 0.516 299 T N 2.496 117.071 114.554 0.034 0.000 2.926 299 T HA 0.438 4.788 4.350 -0.000 0.000 0.307 299 T C 0.186 174.897 174.700 0.019 0.000 1.059 299 T CA 0.134 62.249 62.100 0.025 0.000 1.122 299 T CB 1.234 70.118 68.868 0.026 0.000 0.972 299 T HN 0.321 nan 8.240 nan 0.000 0.545 300 E N 1.654 121.861 120.200 0.011 0.000 2.227 300 E HA 0.450 4.800 4.350 -0.000 0.000 0.282 300 E C -0.758 175.839 176.600 -0.004 0.000 1.015 300 E CA -0.390 56.012 56.400 0.002 0.000 0.823 300 E CB 1.661 31.360 29.700 -0.002 0.000 1.081 300 E HN 0.227 nan 8.360 nan 0.000 0.396 301 V N 2.328 122.233 119.914 -0.014 0.000 2.876 301 V HA 0.368 4.488 4.120 -0.000 0.000 0.312 301 V C -0.287 175.770 176.094 -0.061 0.000 1.085 301 V CA -0.685 61.599 62.300 -0.027 0.000 0.945 301 V CB 2.528 34.342 31.823 -0.014 0.000 1.017 301 V HN 0.662 nan 8.190 nan 0.000 0.428 302 T N 2.808 117.319 114.554 -0.071 0.000 2.824 302 T HA 0.619 4.969 4.350 -0.000 0.000 0.282 302 T C -0.684 173.935 174.700 -0.136 0.000 0.993 302 T CA -0.453 61.587 62.100 -0.099 0.000 0.967 302 T CB 1.682 70.511 68.868 -0.066 0.000 0.960 302 T HN 0.373 nan 8.240 nan 0.000 0.441 303 V N 4.071 123.859 119.914 -0.210 0.000 2.384 303 V HA 0.522 4.642 4.120 -0.000 0.000 0.287 303 V C -0.076 175.925 176.094 -0.155 0.000 1.020 303 V CA -0.812 61.340 62.300 -0.247 0.000 0.850 303 V CB 1.108 32.606 31.823 -0.541 0.000 0.987 303 V HN 0.748 nan 8.190 nan 0.000 0.436 304 K N 2.735 123.080 120.400 -0.091 0.000 2.395 304 K HA 0.667 4.987 4.320 -0.000 0.000 0.247 304 K C -1.366 175.216 176.600 -0.030 0.000 0.973 304 K CA -0.613 55.641 56.287 -0.054 0.000 0.828 304 K CB 2.342 34.819 32.500 -0.037 0.000 1.272 304 K HN 0.557 nan 8.250 nan 0.000 0.439 305 c N 2.117 120.707 118.600 -0.016 0.000 2.225 305 c HA 0.224 4.794 4.570 -0.000 0.000 0.323 305 c C -0.043 174.049 174.090 0.004 0.000 1.164 305 c CA -0.468 55.861 56.329 -0.001 0.000 1.565 305 c CB -0.518 41.996 42.510 0.007 0.000 2.124 305 c HN 0.716 nan 8.230 nan 0.000 0.461 306 E N 2.651 122.853 120.200 0.004 0.000 1.865 306 E HA 0.477 4.827 4.350 -0.000 0.000 0.269 306 E C 0.319 176.929 176.600 0.016 0.000 1.177 306 E CA 0.101 56.506 56.400 0.008 0.000 0.932 306 E CB 0.183 29.886 29.700 0.005 0.000 1.066 306 E HN 0.783 nan 8.360 nan 0.000 0.405 325 P HA 0.563 nan 4.420 nan 0.000 0.281 325 P C -0.293 177.010 177.300 0.006 0.000 1.252 325 P CA -0.589 62.515 63.100 0.006 0.000 0.778 325 P CB 0.733 32.436 31.700 0.005 0.000 0.895 326 R N 1.244 121.745 120.500 0.002 0.000 2.312 326 R HA 0.761 5.101 4.340 -0.000 0.000 0.311 326 R C -0.615 175.682 176.300 -0.006 0.000 1.004 326 R CA -0.839 55.261 56.100 -0.000 0.000 0.902 326 R CB 1.127 31.426 30.300 -0.002 0.000 1.073 326 R HN 0.407 nan 8.270 nan 0.000 0.457 327 A N 3.634 126.450 122.820 -0.006 0.000 2.331 327 A HA 0.350 4.670 4.320 -0.000 0.000 0.283 327 A C -0.473 177.095 177.584 -0.025 0.000 1.142 327 A CA -0.587 51.443 52.037 -0.012 0.000 0.812 327 A CB 0.666 19.663 19.000 -0.005 0.000 1.074 327 A HN 0.913 nan 8.150 nan 0.000 0.497 328 Q N 0.747 120.526 119.800 -0.035 0.000 2.501 328 Q HA 0.789 5.129 4.340 -0.000 0.000 0.288 328 Q C -1.578 174.378 176.000 -0.074 0.000 1.051 328 Q CA -0.907 54.860 55.803 -0.059 0.000 0.788 328 Q CB 1.685 30.392 28.738 -0.053 0.000 1.469 328 Q HN 0.660 nan 8.270 nan 0.000 0.416 329 L N 1.453 122.604 121.223 -0.119 0.000 2.385 329 L HA 0.678 5.018 4.340 -0.000 0.000 0.273 329 L C -2.079 174.711 176.870 -0.134 0.000 0.990 329 L CA -0.853 53.908 54.840 -0.133 0.000 0.821 329 L CB 2.130 44.065 42.059 -0.207 0.000 1.279 329 L HN 0.828 nan 8.230 nan 0.000 0.412 330 L N 6.505 127.676 121.223 -0.087 0.000 2.313 330 L HA 0.837 5.177 4.340 -0.000 0.000 0.283 330 L C -1.557 175.281 176.870 -0.053 0.000 1.013 330 L CA -0.333 54.467 54.840 -0.067 0.000 0.816 330 L CB 1.500 43.534 42.059 -0.042 0.000 1.236 330 L HN 0.688 nan 8.230 nan 0.000 0.419 331 L N 2.052 123.246 121.223 -0.048 0.000 2.445 331 L HA 0.623 4.963 4.340 -0.000 0.000 0.262 331 L C -0.883 175.985 176.870 -0.003 0.000 0.974 331 L CA -0.887 53.942 54.840 -0.019 0.000 0.822 331 L CB 1.754 43.808 42.059 -0.009 0.000 1.339 331 L HN 0.555 nan 8.230 nan 0.000 0.409 332 K N 2.517 122.922 120.400 0.008 0.000 2.273 332 K HA 0.727 5.047 4.320 -0.000 0.000 0.287 332 K C 0.065 176.681 176.600 0.025 0.000 1.089 332 K CA -0.230 56.066 56.287 0.015 0.000 0.909 332 K CB 0.955 33.464 32.500 0.014 0.000 1.123 332 K HN 0.973 nan 8.250 nan 0.000 0.473 333 A N 3.542 126.381 122.820 0.031 0.000 2.567 333 A HA 0.065 4.385 4.320 -0.000 0.000 0.240 333 A C 0.289 177.894 177.584 0.035 0.000 1.053 333 A CA 0.424 52.486 52.037 0.042 0.000 0.755 333 A CB -0.190 18.840 19.000 0.049 0.000 0.978 333 A HN 0.829 nan 8.150 nan 0.000 0.507 334 T N 0.297 114.866 114.554 0.024 0.000 2.930 334 T HA 0.651 5.001 4.350 -0.000 0.000 0.290 334 T C -2.309 172.349 174.700 -0.070 0.000 1.052 334 T CA -1.790 60.306 62.100 -0.005 0.000 1.017 334 T CB 1.764 70.631 68.868 -0.001 0.000 1.137 334 T HN 0.184 nan 8.240 nan 0.000 0.511 335 P HA -0.059 nan 4.420 nan 0.000 0.215 335 P C 1.033 178.154 177.300 -0.298 0.000 1.153 335 P CA 1.077 63.815 63.100 -0.603 0.000 0.853 335 P CB 0.023 31.137 31.700 -0.977 0.000 0.788 336 E N -0.825 119.293 120.200 -0.137 0.000 2.333 336 E HA -0.146 4.204 4.350 -0.000 0.000 0.198 336 E C 1.441 178.032 176.600 -0.016 0.000 1.007 336 E CA 0.864 57.235 56.400 -0.048 0.000 0.845 336 E CB -0.876 28.816 29.700 -0.014 0.000 0.766 336 E HN 0.313 nan 8.360 nan 0.000 0.507 337 D N 0.244 120.642 120.400 -0.005 0.000 2.317 337 D HA -0.069 4.571 4.640 -0.000 0.000 0.211 337 D C 0.385 176.708 176.300 0.038 0.000 0.966 337 D CA 0.292 54.315 54.000 0.037 0.000 0.876 337 D CB -0.350 40.494 40.800 0.073 0.000 0.927 337 D HN 0.120 nan 8.370 nan 0.000 0.519 338 N N -0.055 118.668 118.700 0.039 0.000 2.458 338 N HA 0.126 4.865 4.740 -0.000 0.000 0.258 338 N C 1.219 176.745 175.510 0.026 0.000 1.219 338 N CA 1.413 54.501 53.050 0.063 0.000 0.902 338 N CB 0.641 39.216 38.487 0.148 0.000 1.076 338 N HN 0.116 nan 8.380 nan 0.000 0.455 339 G N 2.038 110.845 108.800 0.011 0.000 2.212 339 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.266 339 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.266 339 G C 0.437 175.300 174.900 -0.062 0.000 0.978 339 G CA 0.456 45.545 45.100 -0.018 0.000 0.632 339 G HN 0.801 nan 8.290 nan 0.000 0.537 340 R N 1.137 121.583 120.500 -0.090 0.000 2.694 340 R HA 0.479 4.819 4.340 -0.000 0.000 0.268 340 R C 0.387 176.488 176.300 -0.331 0.000 1.061 340 R CA 0.768 56.739 56.100 -0.216 0.000 1.133 340 R CB 0.284 30.445 30.300 -0.231 0.000 1.020 340 R HN 0.520 nan 8.270 nan 0.000 0.475 341 S N 2.296 117.707 115.700 -0.483 0.000 2.536 341 S HA 0.589 5.059 4.470 -0.000 0.000 0.287 341 S C -1.028 173.171 174.600 -0.670 0.000 1.101 341 S CA -0.918 57.016 58.200 -0.443 0.000 0.950 341 S CB 1.254 64.340 63.200 -0.191 0.000 1.056 341 S HN 0.364 nan 8.310 nan 0.000 0.481 342 F N 0.730 120.677 119.950 -0.005 0.000 2.538 342 F HA 0.761 5.288 4.527 -0.000 0.000 0.325 342 F C 0.574 176.369 175.800 -0.009 0.000 1.066 342 F CA -0.558 57.438 58.000 -0.006 0.000 0.946 342 F CB 2.396 41.394 39.000 -0.004 0.000 1.199 342 F HN 0.624 nan 8.300 nan 0.000 0.473 343 S N 0.130 115.928 115.700 0.162 0.000 2.570 343 S HA 0.643 5.113 4.470 -0.000 0.000 0.286 343 S C -1.526 173.116 174.600 0.070 0.000 1.099 343 S CA -0.673 57.576 58.200 0.081 0.000 0.913 343 S CB 1.849 65.069 63.200 0.033 0.000 1.085 343 S HN 0.640 nan 8.310 nan 0.000 0.480 344 c N 3.054 121.678 118.600 0.039 0.000 2.322 344 c HA 0.773 5.343 4.570 -0.000 0.000 0.324 344 c C 0.379 174.474 174.090 0.007 0.000 1.249 344 c CA -0.836 55.507 56.329 0.025 0.000 1.453 344 c CB 0.197 42.717 42.510 0.017 0.000 2.145 344 c HN 0.907 nan 8.230 nan 0.000 0.466 345 S N 2.884 118.591 115.700 0.012 0.000 2.454 345 S HA 0.892 5.361 4.470 -0.000 0.000 0.306 345 S C -0.470 174.154 174.600 0.041 0.000 1.100 345 S CA -0.341 57.864 58.200 0.009 0.000 1.087 345 S CB 1.545 64.742 63.200 -0.005 0.000 1.019 345 S HN 1.065 nan 8.310 nan 0.000 0.480 346 A N 2.532 125.390 122.820 0.065 0.000 2.346 346 A HA 0.920 5.240 4.320 -0.000 0.000 0.313 346 A C -0.259 177.526 177.584 0.335 0.000 1.140 346 A CA -0.886 51.251 52.037 0.165 0.000 0.826 346 A CB 1.593 20.687 19.000 0.155 0.000 1.332 346 A HN 0.821 nan 8.150 nan 0.000 0.457 347 T N 0.874 115.649 114.554 0.369 0.000 2.991 347 T HA 0.524 4.874 4.350 -0.000 0.000 0.303 347 T C -1.552 173.193 174.700 0.074 0.000 1.015 347 T CA -0.179 62.108 62.100 0.311 0.000 1.007 347 T CB 1.063 70.064 68.868 0.221 0.000 1.034 347 T HN 0.661 nan 8.240 nan 0.000 0.446 348 L N 2.865 123.942 121.223 -0.243 0.000 2.385 348 L HA 0.629 4.969 4.340 -0.000 0.000 0.273 348 L C -0.400 176.208 176.870 -0.437 0.000 0.990 348 L CA -0.558 53.949 54.840 -0.555 0.000 0.821 348 L CB 1.844 43.090 42.059 -1.355 0.000 1.279 348 L HN 0.678 nan 8.230 nan 0.000 0.412 349 E N 3.915 123.930 120.200 -0.309 0.000 2.081 349 E HA 0.534 4.884 4.350 -0.000 0.000 0.276 349 E C -1.689 174.754 176.600 -0.262 0.000 0.950 349 E CA -0.544 55.706 56.400 -0.250 0.000 0.776 349 E CB 1.128 30.737 29.700 -0.152 0.000 1.094 349 E HN 0.524 nan 8.360 nan 0.000 0.402 350 V N 3.697 123.429 119.914 -0.303 0.000 2.409 350 V HA 0.453 4.573 4.120 -0.000 0.000 0.291 350 V C 0.214 176.218 176.094 -0.150 0.000 1.020 350 V CA -0.296 61.852 62.300 -0.252 0.000 0.848 350 V CB 1.081 32.657 31.823 -0.412 0.000 0.990 350 V HN 0.942 nan 8.190 nan 0.000 0.430 351 A N 4.201 126.968 122.820 -0.089 0.000 2.312 351 A HA 0.051 4.371 4.320 -0.000 0.000 0.286 351 A C 1.724 179.272 177.584 -0.061 0.000 1.425 351 A CA 1.329 53.333 52.037 -0.055 0.000 0.748 351 A CB -1.478 17.505 19.000 -0.028 0.000 1.126 351 A HN 2.658 nan 8.150 nan 0.000 0.368 352 G N -1.548 107.211 108.800 -0.068 0.000 2.175 352 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.265 352 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.265 352 G C 0.086 174.941 174.900 -0.075 0.000 0.979 352 G CA 1.219 46.282 45.100 -0.062 0.000 0.663 352 G HN 1.346 nan 8.290 nan 0.000 0.533 353 Q N -1.006 118.730 119.800 -0.107 0.000 2.309 353 Q HA 0.680 5.020 4.340 -0.000 0.000 0.264 353 Q C -0.709 175.180 176.000 -0.185 0.000 1.008 353 Q CA -1.029 54.698 55.803 -0.127 0.000 0.853 353 Q CB 1.918 30.582 28.738 -0.123 0.000 1.314 353 Q HN 0.164 nan 8.270 nan 0.000 0.448 354 L N 3.802 124.912 121.223 -0.189 0.000 2.264 354 L HA 0.456 4.796 4.340 -0.000 0.000 0.289 354 L C -1.086 175.550 176.870 -0.390 0.000 1.044 354 L CA 0.166 54.854 54.840 -0.252 0.000 0.807 354 L CB 0.872 42.817 42.059 -0.190 0.000 1.192 354 L HN 0.528 nan 8.230 nan 0.000 0.425 355 I N 4.537 124.879 120.570 -0.380 0.000 2.404 355 I HA 0.338 4.508 4.170 -0.000 0.000 0.293 355 I C -0.541 175.529 176.117 -0.078 0.000 0.992 355 I CA -0.807 60.320 61.300 -0.288 0.000 1.149 355 I CB 1.184 39.014 38.000 -0.283 0.000 1.315 355 I HN 0.473 nan 8.210 nan 0.000 0.446 356 H N 4.890 124.069 119.070 0.183 0.000 2.479 356 H HA 0.597 5.153 4.556 -0.000 0.000 0.335 356 H C -0.796 174.622 175.328 0.149 0.000 1.142 356 H CA -0.921 55.233 56.048 0.177 0.000 1.234 356 H CB 1.938 31.751 29.762 0.085 0.000 1.503 356 H HN 0.373 nan 8.280 nan 0.000 0.510 357 K N 2.212 122.710 120.400 0.163 0.000 2.565 357 K HA 0.249 4.569 4.320 -0.000 0.000 0.251 357 K C -1.516 175.029 176.600 -0.092 0.000 0.956 357 K CA -0.679 55.543 56.287 -0.108 0.000 0.809 357 K CB 1.254 33.356 32.500 -0.663 0.000 1.267 357 K HN 0.862 nan 8.250 nan 0.000 0.438 358 N N 3.401 122.063 118.700 -0.064 0.000 2.500 358 N HA 0.156 4.896 4.740 -0.000 0.000 0.291 358 N C -1.385 174.102 175.510 -0.040 0.000 1.092 358 N CA -0.917 52.107 53.050 -0.044 0.000 0.890 358 N CB 2.153 40.629 38.487 -0.019 0.000 1.466 358 N HN 0.394 nan 8.380 nan 0.000 0.507 359 Q N 1.246 121.024 119.800 -0.038 0.000 2.235 359 Q HA 0.465 4.805 4.340 -0.000 0.000 0.250 359 Q C -1.191 174.808 176.000 -0.001 0.000 0.909 359 Q CA 0.217 56.006 55.803 -0.023 0.000 0.910 359 Q CB 1.287 30.009 28.738 -0.027 0.000 1.223 359 Q HN 0.582 nan 8.270 nan 0.000 0.432 360 T N 4.169 118.724 114.554 0.003 0.000 2.881 360 T HA 0.546 4.896 4.350 -0.000 0.000 0.291 360 T C -0.904 173.808 174.700 0.019 0.000 0.990 360 T CA -0.650 61.457 62.100 0.013 0.000 0.976 360 T CB 1.093 69.958 68.868 -0.004 0.000 0.970 360 T HN 0.580 nan 8.240 nan 0.000 0.438 361 R N 1.307 121.835 120.500 0.046 0.000 2.832 361 R HA 0.592 4.932 4.340 -0.000 0.000 0.271 361 R C -0.742 175.589 176.300 0.051 0.000 0.996 361 R CA -0.758 55.373 56.100 0.053 0.000 0.977 361 R CB 1.603 31.949 30.300 0.076 0.000 1.168 361 R HN 0.635 nan 8.270 nan 0.000 0.482 362 E N 2.327 122.549 120.200 0.037 0.000 2.227 362 E HA 0.297 4.647 4.350 -0.000 0.000 0.268 362 E C -1.667 174.967 176.600 0.058 0.000 0.907 362 E CA -0.923 55.485 56.400 0.013 0.000 0.786 362 E CB 1.596 31.289 29.700 -0.011 0.000 1.191 362 E HN 0.266 nan 8.360 nan 0.000 0.411 363 L N 3.608 124.870 121.223 0.066 0.000 2.305 363 L HA 0.496 4.836 4.340 -0.000 0.000 0.284 363 L C -1.198 175.710 176.870 0.064 0.000 1.013 363 L CA -0.359 54.545 54.840 0.106 0.000 0.819 363 L CB 1.158 43.350 42.059 0.222 0.000 1.227 363 L HN 0.428 nan 8.230 nan 0.000 0.417 364 R N 3.440 123.971 120.500 0.052 0.000 2.265 364 R HA 0.700 5.040 4.340 -0.000 0.000 0.319 364 R C -1.170 175.163 176.300 0.054 0.000 1.006 364 R CA -0.355 55.768 56.100 0.039 0.000 0.880 364 R CB 1.687 31.998 30.300 0.017 0.000 1.077 364 R HN 0.495 nan 8.270 nan 0.000 0.454 365 V N 5.403 125.362 119.914 0.074 0.000 2.409 365 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 365 V C -0.238 175.942 176.094 0.143 0.000 1.020 365 V CA -0.814 61.547 62.300 0.102 0.000 0.848 365 V CB 1.564 33.452 31.823 0.107 0.000 0.990 365 V HN 0.569 nan 8.190 nan 0.000 0.430 366 L N 5.816 127.096 121.223 0.096 0.000 2.334 366 L HA 0.608 4.948 4.340 -0.000 0.000 0.277 366 L C -0.937 176.005 176.870 0.121 0.000 1.075 366 L CA -0.646 54.208 54.840 0.023 0.000 0.804 366 L CB 1.088 43.133 42.059 -0.022 0.000 1.174 366 L HN 0.797 nan 8.230 nan 0.000 0.438 367 Y N 0.255 120.454 120.300 -0.169 0.000 2.307 367 Y HA 0.627 5.177 4.550 -0.000 0.000 0.323 367 Y C 0.256 176.026 175.900 -0.218 0.000 1.100 367 Y CA -1.403 56.575 58.100 -0.204 0.000 1.140 367 Y CB -0.014 38.236 38.460 -0.352 0.000 1.159 367 Y HN 0.633 nan 8.280 nan 0.000 0.436 368 G N 3.503 112.305 108.800 0.003 0.000 3.026 368 G HA2 0.209 4.169 3.960 -0.000 0.000 0.232 368 G HA3 0.209 4.169 3.960 -0.000 0.000 0.232 368 G C -2.677 172.248 174.900 0.041 0.000 1.241 368 G CA -0.764 44.345 45.100 0.016 0.000 0.858 368 G HN 0.521 nan 8.290 nan 0.000 0.592 369 P HA 0.300 nan 4.420 nan 0.000 0.271 369 P C -0.221 177.215 177.300 0.225 0.000 1.218 369 P CA -0.151 63.006 63.100 0.095 0.000 0.780 369 P CB 0.859 32.589 31.700 0.050 0.000 0.901 370 R N 2.371 123.054 120.500 0.305 0.000 2.561 370 R HA 0.450 4.790 4.340 -0.000 0.000 0.266 370 R C -1.650 174.774 176.300 0.208 0.000 1.091 370 R CA -0.652 55.619 56.100 0.285 0.000 0.927 370 R CB 1.137 31.687 30.300 0.418 0.000 1.240 370 R HN 0.410 nan 8.270 nan 0.000 0.449 371 L N 4.134 125.426 121.223 0.115 0.000 2.445 371 L HA 0.314 4.654 4.340 -0.000 0.000 0.252 371 L C -0.170 176.717 176.870 0.030 0.000 1.105 371 L CA -0.561 54.328 54.840 0.081 0.000 0.943 371 L CB 1.202 43.306 42.059 0.075 0.000 1.277 371 L HN 0.554 nan 8.230 nan 0.000 0.465 372 D N 0.768 121.167 120.400 -0.003 0.000 2.360 372 D HA -0.004 4.635 4.640 -0.000 0.000 0.242 372 D C 0.783 177.056 176.300 -0.045 0.000 1.184 372 D CA -0.057 53.911 54.000 -0.052 0.000 0.930 372 D CB 1.685 42.415 40.800 -0.116 0.000 1.161 372 D HN 0.396 nan 8.370 nan 0.000 0.447 373 E N 0.917 121.079 120.200 -0.063 0.000 2.268 373 E HA -0.122 4.228 4.350 -0.000 0.000 0.195 373 E C 1.889 178.441 176.600 -0.080 0.000 0.995 373 E CA 0.992 57.344 56.400 -0.079 0.000 0.836 373 E CB 0.137 29.785 29.700 -0.087 0.000 0.763 373 E HN 0.334 nan 8.360 nan 0.000 0.491 374 R N 0.173 120.630 120.500 -0.071 0.000 2.100 374 R HA 0.003 4.343 4.340 -0.000 0.000 0.220 374 R C 1.354 177.638 176.300 -0.026 0.000 1.091 374 R CA 1.163 57.229 56.100 -0.058 0.000 0.986 374 R CB 0.113 30.367 30.300 -0.076 0.000 0.888 374 R HN 0.112 nan 8.270 nan 0.000 0.444 375 D N -0.820 119.569 120.400 -0.018 0.000 2.234 375 D HA -0.039 4.601 4.640 -0.000 0.000 0.205 375 D C 0.133 176.473 176.300 0.065 0.000 0.962 375 D CA 0.823 54.845 54.000 0.037 0.000 0.855 375 D CB 0.338 41.176 40.800 0.062 0.000 0.951 375 D HN 0.143 nan 8.370 nan 0.000 0.500 376 C N 1.536 120.858 119.300 0.036 0.000 3.140 376 C HA 0.312 4.772 4.460 -0.000 0.000 0.374 376 C C -2.829 172.141 174.990 -0.035 0.000 1.055 376 C CA -1.584 57.468 59.018 0.057 0.000 1.315 376 C CB 0.312 28.105 27.740 0.088 0.000 1.732 376 C HN -0.142 nan 8.230 nan 0.000 0.532 377 P HA 0.212 nan 4.420 nan 0.000 0.266 377 P C 0.810 177.876 177.300 -0.391 0.000 1.195 377 P CA 0.680 63.576 63.100 -0.341 0.000 0.768 377 P CB 0.776 32.108 31.700 -0.612 0.000 0.838 378 G N 2.334 110.960 108.800 -0.291 0.000 2.777 378 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.211 378 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.211 378 G C 0.291 175.033 174.900 -0.262 0.000 1.149 378 G CA 0.100 45.077 45.100 -0.204 0.000 0.785 378 G HN 0.464 nan 8.290 nan 0.000 0.536 379 N N -0.389 118.049 118.700 -0.436 0.000 2.314 379 N HA 0.462 5.202 4.740 -0.000 0.000 0.304 379 N C -1.804 173.370 175.510 -0.560 0.000 1.073 379 N CA -0.380 52.456 53.050 -0.357 0.000 0.822 379 N CB 1.874 40.222 38.487 -0.231 0.000 1.280 379 N HN 0.203 nan 8.380 nan 0.000 0.489 380 W N 0.017 121.159 121.300 -0.263 0.000 3.211 380 W HA 0.276 4.936 4.660 0.000 0.000 0.335 380 W C -0.738 175.417 176.519 -0.607 0.000 1.113 380 W CA -0.604 56.421 57.345 -0.534 0.000 1.235 380 W CB 2.021 30.931 29.460 -0.916 0.000 1.365 380 W HN 0.169 nan 8.180 nan 0.000 0.476 381 T N 3.211 117.629 114.554 -0.226 0.000 2.963 381 T HA 0.285 4.635 4.350 -0.000 0.000 0.328 381 T C -1.189 173.546 174.700 0.058 0.000 1.048 381 T CA -0.470 61.560 62.100 -0.117 0.000 1.033 381 T CB 0.438 69.303 68.868 -0.003 0.000 1.010 381 T HN 0.165 nan 8.240 nan 0.000 0.469 382 W N 3.167 124.531 121.300 0.106 0.000 2.666 382 W HA 0.433 5.093 4.660 -0.000 0.000 0.334 382 W C -2.897 173.646 176.519 0.041 0.000 1.051 382 W CA -3.359 54.024 57.345 0.064 0.000 1.224 382 W CB 0.482 29.958 29.460 0.028 0.000 1.405 382 W HN 0.292 nan 8.180 nan 0.000 0.513 383 P HA 0.018 nan 4.420 nan 0.000 0.271 383 P C 0.025 177.406 177.300 0.135 0.000 1.216 383 P CA 0.113 63.302 63.100 0.149 0.000 0.771 383 P CB 0.787 32.550 31.700 0.104 0.000 0.864 384 E N 3.373 123.635 120.200 0.103 0.000 2.442 384 E HA -0.119 4.231 4.350 -0.000 0.000 0.262 384 E C 0.408 177.042 176.600 0.057 0.000 1.004 384 E CA 0.167 56.618 56.400 0.085 0.000 0.928 384 E CB -0.174 29.563 29.700 0.062 0.000 0.937 384 E HN 0.412 nan 8.360 nan 0.000 0.446 385 N N 1.275 120.002 118.700 0.045 0.000 2.800 385 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 385 N C -0.852 174.656 175.510 -0.004 0.000 1.078 385 N CA 1.048 54.108 53.050 0.017 0.000 0.804 385 N CB -1.221 37.276 38.487 0.016 0.000 1.135 385 N HN 0.541 nan 8.380 nan 0.000 0.565 386 S N -0.102 115.591 115.700 -0.011 0.000 2.730 386 S HA 0.585 5.055 4.470 -0.000 0.000 0.284 386 S C 0.056 174.580 174.600 -0.127 0.000 1.153 386 S CA -0.564 57.605 58.200 -0.052 0.000 0.995 386 S CB 2.226 65.406 63.200 -0.034 0.000 1.058 386 S HN 0.283 nan 8.310 nan 0.000 0.552 387 Q N 0.779 120.481 119.800 -0.164 0.000 2.307 387 Q HA 0.661 5.001 4.340 -0.000 0.000 0.262 387 Q C -1.195 174.589 176.000 -0.360 0.000 0.961 387 Q CA -0.289 55.380 55.803 -0.223 0.000 0.882 387 Q CB 1.278 29.926 28.738 -0.150 0.000 1.264 387 Q HN 0.592 nan 8.270 nan 0.000 0.446 388 Q N 2.081 121.556 119.800 -0.542 0.000 2.416 388 Q HA 0.550 4.890 4.340 -0.000 0.000 0.281 388 Q C -0.989 174.623 176.000 -0.646 0.000 1.067 388 Q CA -0.655 54.667 55.803 -0.802 0.000 0.809 388 Q CB 2.444 30.096 28.738 -1.811 0.000 1.418 388 Q HN 0.781 nan 8.270 nan 0.000 0.411 389 T N 2.466 116.713 114.554 -0.512 0.000 2.912 389 T HA 0.419 4.769 4.350 -0.000 0.000 0.326 389 T C -2.543 171.963 174.700 -0.323 0.000 1.080 389 T CA -1.269 60.635 62.100 -0.327 0.000 1.000 389 T CB 0.922 69.686 68.868 -0.172 0.000 1.008 389 T HN 0.121 nan 8.240 nan 0.000 0.473 390 P HA 0.186 nan 4.420 nan 0.000 0.262 390 P C -0.476 176.814 177.300 -0.017 0.000 1.199 390 P CA -0.139 62.772 63.100 -0.314 0.000 0.763 390 P CB 0.340 31.924 31.700 -0.194 0.000 0.790 391 M N 3.495 123.255 119.600 0.266 0.000 2.167 391 M HA 0.320 4.800 4.480 -0.000 0.000 0.333 391 M C -0.549 175.964 176.300 0.355 0.000 1.030 391 M CA -0.532 54.956 55.300 0.314 0.000 0.963 391 M CB 0.997 33.796 32.600 0.332 0.000 1.589 391 M HN 0.349 nan 8.290 nan 0.000 0.431 392 C N 4.960 124.385 119.300 0.207 0.000 2.982 392 C HA 0.515 4.975 4.460 -0.000 0.000 0.372 392 C C -1.243 173.820 174.990 0.122 0.000 1.061 392 C CA -0.314 58.806 59.018 0.170 0.000 1.309 392 C CB 0.793 28.632 27.740 0.165 0.000 1.766 392 C HN 0.947 nan 8.230 nan 0.000 0.504 393 Q N 3.477 123.350 119.800 0.121 0.000 2.333 393 Q HA 0.700 5.040 4.340 -0.000 0.000 0.267 393 Q C -0.097 175.987 176.000 0.140 0.000 1.012 393 Q CA -0.230 55.643 55.803 0.117 0.000 0.824 393 Q CB 2.180 30.991 28.738 0.122 0.000 1.290 393 Q HN 0.902 nan 8.270 nan 0.000 0.449 394 A N 2.030 124.926 122.820 0.125 0.000 2.388 394 A HA 0.318 4.638 4.320 -0.000 0.000 0.257 394 A C -1.419 176.294 177.584 0.215 0.000 1.095 394 A CA -0.157 51.969 52.037 0.148 0.000 0.791 394 A CB 0.217 19.269 19.000 0.087 0.000 1.029 394 A HN 0.802 nan 8.150 nan 0.000 0.489 395 W N 2.532 123.866 121.300 0.056 0.000 2.376 395 W HA 0.567 5.227 4.660 -0.000 0.000 0.312 395 W C 0.215 176.781 176.519 0.079 0.000 1.060 395 W CA 0.667 58.073 57.345 0.101 0.000 1.221 395 W CB 1.220 30.756 29.460 0.127 0.000 1.281 395 W HN 1.188 nan 8.180 nan 0.000 0.456 396 G N 4.226 112.709 108.800 -0.529 0.000 2.328 396 G HA2 0.158 4.118 3.960 -0.000 0.000 0.299 396 G HA3 0.158 4.118 3.960 -0.000 0.000 0.299 396 G C -2.299 171.949 174.900 -1.088 0.000 1.435 396 G CA -1.141 43.391 45.100 -0.947 0.000 0.865 396 G HN 0.597 nan 8.290 nan 0.000 0.601 397 N N 1.044 118.949 118.700 -1.324 0.000 2.454 397 N HA 0.481 5.221 4.740 -0.000 0.000 0.291 397 N C -2.890 172.324 175.510 -0.494 0.000 1.079 397 N CA -1.463 51.093 53.050 -0.824 0.000 0.893 397 N CB 3.394 41.371 38.487 -0.850 0.000 1.512 397 N HN 0.353 nan 8.380 nan 0.000 0.497 398 P HA -0.001 nan 4.420 nan 0.000 0.269 398 P C 0.018 177.169 177.300 -0.250 0.000 1.215 398 P CA -0.474 62.486 63.100 -0.232 0.000 0.780 398 P CB 0.973 32.589 31.700 -0.141 0.000 0.898 399 L N 4.525 125.631 121.223 -0.195 0.000 2.660 399 L HA 0.083 4.423 4.340 -0.000 0.000 0.272 399 L C -2.140 174.665 176.870 -0.108 0.000 1.194 399 L CA -0.878 53.870 54.840 -0.152 0.000 0.945 399 L CB -1.158 40.846 42.059 -0.092 0.000 1.212 399 L HN 0.278 nan 8.230 nan 0.000 0.490 400 P HA 0.051 nan 4.420 nan 0.000 0.269 400 P C -1.088 176.199 177.300 -0.021 0.000 1.209 400 P CA -0.218 62.852 63.100 -0.050 0.000 0.776 400 P CB 0.442 32.129 31.700 -0.022 0.000 0.876 401 E N 2.645 122.837 120.200 -0.014 0.000 2.223 401 E HA 0.220 4.570 4.350 -0.000 0.000 0.282 401 E C -1.234 175.374 176.600 0.013 0.000 1.046 401 E CA -0.568 55.830 56.400 -0.003 0.000 0.857 401 E CB 0.351 30.048 29.700 -0.005 0.000 1.055 401 E HN 0.205 nan 8.360 nan 0.000 0.409 402 L N 4.754 125.988 121.223 0.019 0.000 2.317 402 L HA 0.461 4.801 4.340 -0.000 0.000 0.281 402 L C -1.209 175.681 176.870 0.033 0.000 1.024 402 L CA -0.313 54.546 54.840 0.033 0.000 0.810 402 L CB 1.341 43.425 42.059 0.042 0.000 1.240 402 L HN 0.453 nan 8.230 nan 0.000 0.427 403 K N 4.219 124.646 120.400 0.045 0.000 2.507 403 K HA 0.568 4.888 4.320 -0.000 0.000 0.251 403 K C -1.634 175.012 176.600 0.077 0.000 0.943 403 K CA -0.439 55.879 56.287 0.051 0.000 0.794 403 K CB 1.664 34.193 32.500 0.048 0.000 1.188 403 K HN 0.512 nan 8.250 nan 0.000 0.428 404 c N 4.735 123.390 118.600 0.091 0.000 2.437 404 c HA 0.484 5.054 4.570 -0.000 0.000 0.307 404 c C -0.602 173.639 174.090 0.253 0.000 1.093 404 c CA -0.907 55.508 56.329 0.144 0.000 1.463 404 c CB -0.754 41.805 42.510 0.083 0.000 1.926 404 c HN 0.663 nan 8.230 nan 0.000 0.420 405 L N 3.259 124.647 121.223 0.274 0.000 2.342 405 L HA 0.691 5.031 4.340 -0.000 0.000 0.271 405 L C -0.178 176.843 176.870 0.250 0.000 1.008 405 L CA -0.695 54.329 54.840 0.306 0.000 0.818 405 L CB 1.722 43.881 42.059 0.167 0.000 1.296 405 L HN 0.560 nan 8.230 nan 0.000 0.427 406 K N 0.276 120.762 120.400 0.144 0.000 2.270 406 K HA 0.398 4.718 4.320 -0.000 0.000 0.255 406 K C -0.825 175.746 176.600 -0.047 0.000 0.936 406 K CA -0.614 55.584 56.287 -0.149 0.000 0.809 406 K CB 1.731 33.819 32.500 -0.687 0.000 1.131 406 K HN 0.645 nan 8.250 nan 0.000 0.427 407 D N 2.346 122.712 120.400 -0.056 0.000 2.837 407 D HA -0.213 4.427 4.640 -0.000 0.000 0.230 407 D C 0.785 177.095 176.300 0.017 0.000 1.152 407 D CA 1.443 55.428 54.000 -0.025 0.000 0.736 407 D CB -1.494 39.284 40.800 -0.037 0.000 1.084 407 D HN 1.196 nan 8.370 nan 0.000 0.429 408 G N -1.507 107.313 108.800 0.033 0.000 2.175 408 G HA2 -0.435 3.525 3.960 -0.000 0.000 0.265 408 G HA3 -0.435 3.525 3.960 -0.000 0.000 0.265 408 G C 0.929 175.868 174.900 0.065 0.000 0.979 408 G CA 1.751 46.880 45.100 0.048 0.000 0.663 408 G HN 0.544 nan 8.290 nan 0.000 0.533 409 T N -1.250 113.360 114.554 0.094 0.000 3.431 409 T HA 0.331 4.681 4.350 -0.000 0.000 0.207 409 T C 0.649 175.447 174.700 0.164 0.000 0.979 409 T CA 0.122 62.287 62.100 0.108 0.000 1.141 409 T CB 0.075 69.003 68.868 0.101 0.000 1.278 409 T HN 0.375 nan 8.240 nan 0.000 0.334 410 F N 5.634 125.618 119.950 0.056 0.000 2.580 410 F HA 0.182 4.709 4.527 -0.000 0.000 0.398 410 F C -2.527 173.397 175.800 0.208 0.000 1.023 410 F CA -1.446 56.618 58.000 0.106 0.000 1.188 410 F CB 0.511 39.563 39.000 0.087 0.000 1.005 410 F HN 0.029 nan 8.300 nan 0.000 0.546 411 P HA 0.198 nan 4.420 nan 0.000 0.296 411 P C -1.155 176.153 177.300 0.014 0.000 1.301 411 P CA -0.640 62.496 63.100 0.061 0.000 0.862 411 P CB 1.489 33.144 31.700 -0.075 0.000 1.046 412 L N 5.681 126.893 121.223 -0.018 0.000 2.410 412 L HA 0.274 4.614 4.340 -0.000 0.000 0.273 412 L C -1.915 174.878 176.870 -0.129 0.000 1.152 412 L CA -1.829 52.853 54.840 -0.263 0.000 0.855 412 L CB -0.287 41.439 42.059 -0.556 0.000 1.129 412 L HN 0.306 nan 8.230 nan 0.000 0.463 413 P HA 0.102 nan 4.420 nan 0.000 0.230 413 P C -0.244 177.010 177.300 -0.077 0.000 1.791 413 P CA -0.101 62.949 63.100 -0.084 0.000 1.020 413 P CB -0.553 31.109 31.700 -0.064 0.000 1.977 414 I N 0.370 120.904 120.570 -0.059 0.000 2.710 414 I HA 0.097 4.267 4.170 -0.000 0.000 0.286 414 I C 1.652 177.751 176.117 -0.029 0.000 1.181 414 I CA 0.679 61.962 61.300 -0.029 0.000 1.430 414 I CB -0.398 37.606 38.000 0.006 0.000 1.367 414 I HN 0.372 nan 8.210 nan 0.000 0.577 415 G N 3.699 112.486 108.800 -0.022 0.000 2.175 415 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.265 415 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.265 415 G C -0.009 174.862 174.900 -0.048 0.000 0.979 415 G CA 0.009 45.095 45.100 -0.022 0.000 0.663 415 G HN 0.746 nan 8.290 nan 0.000 0.533 416 E N 0.144 120.299 120.200 -0.074 0.000 2.183 416 E HA 0.524 4.874 4.350 -0.000 0.000 0.271 416 E C -0.184 176.341 176.600 -0.124 0.000 0.919 416 E CA -0.404 55.946 56.400 -0.085 0.000 0.781 416 E CB 1.720 31.374 29.700 -0.077 0.000 1.140 416 E HN 0.146 nan 8.360 nan 0.000 0.402 417 S N 2.390 118.021 115.700 -0.115 0.000 2.455 417 S HA 0.289 4.759 4.470 -0.000 0.000 0.278 417 S C -0.079 174.436 174.600 -0.142 0.000 1.216 417 S CA -0.645 57.468 58.200 -0.145 0.000 1.055 417 S CB -0.248 62.885 63.200 -0.112 0.000 0.939 417 S HN 0.409 nan 8.310 nan 0.000 0.494 418 V N 2.741 122.540 119.914 -0.191 0.000 3.145 418 V HA 0.776 4.896 4.120 -0.000 0.000 0.311 418 V C -0.167 175.833 176.094 -0.156 0.000 1.238 418 V CA -0.863 61.348 62.300 -0.148 0.000 1.066 418 V CB 1.474 33.218 31.823 -0.131 0.000 1.144 418 V HN 0.626 nan 8.190 nan 0.000 0.465 419 T N 1.333 115.833 114.554 -0.091 0.000 2.772 419 T HA 0.521 4.871 4.350 -0.000 0.000 0.288 419 T C -0.325 174.361 174.700 -0.022 0.000 0.994 419 T CA -0.222 61.838 62.100 -0.067 0.000 0.951 419 T CB 1.057 69.905 68.868 -0.034 0.000 0.933 419 T HN 0.727 nan 8.240 nan 0.000 0.447 420 V N 5.683 125.583 119.914 -0.023 0.000 2.557 420 V HA 0.240 4.360 4.120 -0.000 0.000 0.301 420 V C 1.043 177.195 176.094 0.097 0.000 1.026 420 V CA 0.259 62.613 62.300 0.089 0.000 1.137 420 V CB -0.343 31.571 31.823 0.152 0.000 0.917 420 V HN 1.092 nan 8.190 nan 0.000 0.484 421 T N 3.013 117.641 114.554 0.123 0.000 2.887 421 T HA 0.504 4.854 4.350 -0.000 0.000 0.292 421 T C 0.847 175.592 174.700 0.076 0.000 1.087 421 T CA -0.982 61.172 62.100 0.091 0.000 1.009 421 T CB 1.938 70.860 68.868 0.090 0.000 1.203 421 T HN 0.297 nan 8.240 nan 0.000 0.518 422 R N 1.223 121.748 120.500 0.042 0.000 2.073 422 R HA -0.074 4.266 4.340 -0.000 0.000 0.234 422 R C 1.851 178.128 176.300 -0.039 0.000 1.134 422 R CA 1.949 58.054 56.100 0.008 0.000 0.952 422 R CB -0.843 29.458 30.300 0.001 0.000 0.850 422 R HN 0.914 nan 8.270 nan 0.000 0.433 423 D N 0.263 120.641 120.400 -0.036 0.000 2.403 423 D HA -0.150 4.490 4.640 -0.000 0.000 0.227 423 D C 1.617 177.700 176.300 -0.361 0.000 0.995 423 D CA 0.487 54.401 54.000 -0.143 0.000 0.928 423 D CB -0.119 40.684 40.800 0.006 0.000 0.887 423 D HN 0.131 nan 8.370 nan 0.000 0.529 424 L N 0.511 121.665 121.223 -0.115 0.000 2.354 424 L HA 0.166 4.506 4.340 -0.000 0.000 0.212 424 L C 0.910 177.781 176.870 0.002 0.000 1.091 424 L CA 0.283 55.127 54.840 0.006 0.000 0.828 424 L CB -0.176 42.014 42.059 0.218 0.000 0.973 424 L HN -0.058 nan 8.230 nan 0.000 0.461 425 E N -0.602 119.561 120.200 -0.061 0.000 2.392 425 E HA 0.434 4.784 4.350 -0.000 0.000 0.264 425 E C 0.066 176.574 176.600 -0.154 0.000 1.024 425 E CA 0.565 56.929 56.400 -0.059 0.000 0.903 425 E CB 0.337 30.005 29.700 -0.055 0.000 0.963 425 E HN 0.284 nan 8.360 nan 0.000 0.432 426 G N 1.998 110.724 108.800 -0.124 0.000 2.350 426 G HA2 0.036 3.996 3.960 -0.000 0.000 0.282 426 G HA3 0.036 3.996 3.960 -0.000 0.000 0.282 426 G C -1.193 173.579 174.900 -0.214 0.000 1.314 426 G CA -0.514 44.444 45.100 -0.238 0.000 0.915 426 G HN 0.477 nan 8.290 nan 0.000 0.499 427 T N 1.165 115.540 114.554 -0.298 0.000 2.833 427 T HA 0.608 4.958 4.350 -0.000 0.000 0.297 427 T C -1.207 173.361 174.700 -0.220 0.000 1.015 427 T CA -0.091 61.917 62.100 -0.153 0.000 0.963 427 T CB 0.702 69.527 68.868 -0.072 0.000 0.955 427 T HN 0.420 nan 8.240 nan 0.000 0.449 428 Y N 2.050 122.381 120.300 0.051 0.000 2.334 428 Y HA 0.602 5.152 4.550 -0.000 0.000 0.328 428 Y C 0.046 175.985 175.900 0.064 0.000 1.130 428 Y CA -1.405 56.741 58.100 0.077 0.000 1.163 428 Y CB 0.971 39.501 38.460 0.116 0.000 1.207 428 Y HN 0.451 nan 8.280 nan 0.000 0.471 429 L N 3.724 125.067 121.223 0.200 0.000 2.276 429 L HA 0.548 4.888 4.340 -0.000 0.000 0.286 429 L C -1.162 175.791 176.870 0.140 0.000 1.024 429 L CA -0.428 54.491 54.840 0.132 0.000 0.826 429 L CB 0.144 42.253 42.059 0.083 0.000 1.211 429 L HN 0.749 nan 8.230 nan 0.000 0.422 430 c N 4.793 123.467 118.600 0.124 0.000 2.369 430 c HA 0.611 5.181 4.570 -0.000 0.000 0.358 430 c C 0.365 174.503 174.090 0.079 0.000 1.274 430 c CA -0.655 55.737 56.329 0.105 0.000 1.935 430 c CB 0.387 42.958 42.510 0.102 0.000 2.431 430 c HN 0.820 nan 8.230 nan 0.000 0.545 431 R N 1.953 122.494 120.500 0.069 0.000 2.513 431 R HA 0.646 4.986 4.340 -0.000 0.000 0.301 431 R C -0.992 175.337 176.300 0.049 0.000 0.968 431 R CA -0.123 56.010 56.100 0.055 0.000 0.872 431 R CB 1.172 31.501 30.300 0.048 0.000 1.177 431 R HN 0.861 nan 8.270 nan 0.000 0.444 432 A N 5.120 127.968 122.820 0.048 0.000 2.310 432 A HA 0.520 4.840 4.320 -0.000 0.000 0.304 432 A C -0.645 176.956 177.584 0.029 0.000 1.231 432 A CA -0.741 51.322 52.037 0.042 0.000 0.799 432 A CB 0.787 19.822 19.000 0.058 0.000 1.162 432 A HN 0.767 nan 8.150 nan 0.000 0.486 433 R N 0.904 121.413 120.500 0.015 0.000 2.668 433 R HA 0.807 5.147 4.340 -0.000 0.000 0.279 433 R C -0.239 176.052 176.300 -0.015 0.000 0.976 433 R CA -0.246 55.856 56.100 0.004 0.000 0.978 433 R CB 1.906 32.208 30.300 0.004 0.000 1.133 433 R HN 0.831 nan 8.270 nan 0.000 0.484 434 S N -1.091 114.596 115.700 -0.022 0.000 2.595 434 S HA 0.034 4.504 4.470 -0.000 0.000 0.270 434 S C 0.513 175.090 174.600 -0.038 0.000 1.145 434 S CA -0.356 57.817 58.200 -0.045 0.000 0.825 434 S CB 1.174 64.329 63.200 -0.073 0.000 1.107 434 S HN 0.712 nan 8.310 nan 0.000 0.461 435 T N 0.489 115.015 114.554 -0.047 0.000 3.155 435 T HA 0.027 4.377 4.350 -0.000 0.000 0.264 435 T C 1.044 175.725 174.700 -0.033 0.000 1.160 435 T CA 0.950 63.029 62.100 -0.036 0.000 1.075 435 T CB -0.265 68.580 68.868 -0.039 0.000 0.921 435 T HN 0.507 nan 8.240 nan 0.000 0.533 436 Q N 0.617 120.392 119.800 -0.041 0.000 2.391 436 Q HA 0.443 4.783 4.340 -0.000 0.000 0.211 436 Q C 1.194 177.190 176.000 -0.007 0.000 0.908 436 Q CA 0.725 56.511 55.803 -0.029 0.000 0.920 436 Q CB 0.956 29.663 28.738 -0.052 0.000 1.056 436 Q HN 0.741 nan 8.270 nan 0.000 0.523 437 G N 0.209 109.006 108.800 -0.005 0.000 2.327 437 G HA2 0.187 4.147 3.960 -0.000 0.000 0.291 437 G HA3 0.187 4.147 3.960 -0.000 0.000 0.291 437 G C -1.896 173.012 174.900 0.012 0.000 1.290 437 G CA -0.776 44.331 45.100 0.010 0.000 0.857 437 G HN -0.023 nan 8.290 nan 0.000 0.520 438 E N -1.127 119.086 120.200 0.022 0.000 2.272 438 E HA 0.672 5.022 4.350 -0.000 0.000 0.269 438 E C -1.603 175.019 176.600 0.036 0.000 0.877 438 E CA -0.727 55.688 56.400 0.025 0.000 0.755 438 E CB 2.763 32.476 29.700 0.021 0.000 1.192 438 E HN 0.481 nan 8.360 nan 0.000 0.422 439 V N 2.363 122.303 119.914 0.043 0.000 2.925 439 V HA 0.589 4.709 4.120 -0.000 0.000 0.311 439 V C -0.828 175.295 176.094 0.049 0.000 1.104 439 V CA -0.376 61.954 62.300 0.050 0.000 0.954 439 V CB 2.420 34.285 31.823 0.069 0.000 1.022 439 V HN 0.892 nan 8.190 nan 0.000 0.427 440 T N 2.509 117.090 114.554 0.045 0.000 2.912 440 T HA 0.801 5.151 4.350 -0.000 0.000 0.299 440 T C -0.859 173.868 174.700 0.044 0.000 1.052 440 T CA -0.801 61.327 62.100 0.046 0.000 0.996 440 T CB 2.086 70.979 68.868 0.040 0.000 1.070 440 T HN 0.784 nan 8.240 nan 0.000 0.465 441 R N 0.795 121.326 120.500 0.052 0.000 2.808 441 R HA 0.556 4.896 4.340 -0.000 0.000 0.272 441 R C -1.442 174.894 176.300 0.061 0.000 0.995 441 R CA -0.670 55.459 56.100 0.047 0.000 0.917 441 R CB 2.159 32.487 30.300 0.046 0.000 1.217 441 R HN 0.863 nan 8.270 nan 0.000 0.471 442 E N 2.290 122.521 120.200 0.052 0.000 2.145 442 E HA 0.353 4.703 4.350 -0.000 0.000 0.270 442 E C -1.431 175.217 176.600 0.079 0.000 0.906 442 E CA -0.751 55.690 56.400 0.069 0.000 0.761 442 E CB 1.846 31.572 29.700 0.042 0.000 1.116 442 E HN 0.267 nan 8.360 nan 0.000 0.408 443 V N 3.536 123.538 119.914 0.148 0.000 2.513 443 V HA 0.404 4.524 4.120 -0.000 0.000 0.299 443 V C -0.122 176.116 176.094 0.240 0.000 1.035 443 V CA -0.553 61.851 62.300 0.173 0.000 0.889 443 V CB 2.061 34.016 31.823 0.220 0.000 0.988 443 V HN 0.731 nan 8.190 nan 0.000 0.440 444 T N 3.838 118.488 114.554 0.159 0.000 2.812 444 T HA 0.587 4.937 4.350 -0.000 0.000 0.282 444 T C -0.653 174.130 174.700 0.139 0.000 0.990 444 T CA -0.306 61.875 62.100 0.134 0.000 0.960 444 T CB 1.540 70.423 68.868 0.026 0.000 0.948 444 T HN 0.362 nan 8.240 nan 0.000 0.438 445 V N 4.933 124.929 119.914 0.136 0.000 2.448 445 V HA 0.467 4.587 4.120 -0.000 0.000 0.295 445 V C -0.194 175.859 176.094 -0.069 0.000 1.025 445 V CA -1.046 61.241 62.300 -0.023 0.000 0.859 445 V CB 1.598 33.414 31.823 -0.011 0.000 0.988 445 V HN 0.765 nan 8.190 nan 0.000 0.431 446 N N 3.415 122.033 118.700 -0.136 0.000 2.469 446 N HA 0.377 5.117 4.740 -0.000 0.000 0.253 446 N C -0.787 174.691 175.510 -0.054 0.000 0.970 446 N CA -0.220 52.784 53.050 -0.077 0.000 0.940 446 N CB 2.213 40.664 38.487 -0.061 0.000 1.128 446 N HN 0.415 nan 8.380 nan 0.000 0.503 447 V N 4.298 124.209 119.914 -0.004 0.000 2.348 447 V HA 0.277 4.397 4.120 -0.000 0.000 0.270 447 V C 0.839 176.964 176.094 0.051 0.000 1.037 447 V CA -0.630 61.703 62.300 0.055 0.000 0.872 447 V CB 0.724 32.587 31.823 0.067 0.000 1.002 447 V HN 0.414 nan 8.190 nan 0.000 0.464 448 L N 3.336 124.603 121.223 0.073 0.000 2.439 448 L HA 0.304 4.644 4.340 -0.000 0.000 0.269 448 L C 0.955 177.856 176.870 0.052 0.000 1.179 448 L CA 0.351 55.225 54.840 0.057 0.000 0.828 448 L CB 1.139 43.239 42.059 0.068 0.000 1.106 448 L HN 0.676 nan 8.230 nan 0.000 0.467 449 S N 2.677 118.399 115.700 0.037 0.000 2.592 449 S HA 0.369 4.839 4.470 -0.000 0.000 0.271 449 S C -1.695 172.925 174.600 0.032 0.000 1.326 449 S CA -1.268 56.950 58.200 0.031 0.000 1.024 449 S CB 0.715 63.927 63.200 0.021 0.000 0.921 449 S HN 0.483 nan 8.310 nan 0.000 0.527 450 P HA 0.000 nan 4.420 nan 0.000 0.216 450 P CA 0.000 63.116 63.100 0.027 0.000 0.800 450 P CB 0.000 31.713 31.700 0.022 0.000 0.726