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 1l5y_1_B DATA FIRST_RESID 203 DATA SEQUENCE AAPSVFLIDD DRDLRKAMQQ TLELAGFTVS SFASATEALA GLSADFAGIV DATA SEQUENCE ISDIRMPGMD GLALFRKILA LDPDLPMILV TGHGDIPMAV QAIQDGAYDF DATA SEQUENCE IAKPFAADRL VQSARRAEKK RRLVMENRSL RRAAEAASEG LKLAAALEHH DATA SEQUENCE H 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 203 A HA 0.000 nan 4.320 nan 0.000 0.244 203 A C 0.000 177.554 177.584 -0.049 0.000 1.274 203 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 203 A CB 0.000 18.975 19.000 -0.041 0.000 0.831 204 A N 3.014 125.809 122.820 -0.042 0.000 2.386 204 A HA 0.721 5.041 4.320 -0.000 0.000 0.248 204 A C -2.295 175.248 177.584 -0.067 0.000 1.082 204 A CA -1.064 50.936 52.037 -0.062 0.000 0.789 204 A CB -0.617 18.360 19.000 -0.038 0.000 1.025 204 A HN 0.561 nan 8.150 nan 0.000 0.490 205 P HA 0.175 nan 4.420 nan 0.000 0.266 205 P C -0.279 177.095 177.300 0.124 0.000 1.195 205 P CA 0.282 63.321 63.100 -0.101 0.000 0.768 205 P CB 0.784 32.213 31.700 -0.452 0.000 0.838 206 S N 1.904 117.699 115.700 0.158 0.000 2.599 206 S HA 0.796 5.266 4.470 -0.000 0.000 0.294 206 S C -0.893 173.865 174.600 0.262 0.000 1.094 206 S CA -0.785 57.543 58.200 0.214 0.000 0.931 206 S CB 1.763 65.014 63.200 0.084 0.000 1.093 206 S HN 0.336 nan 8.310 nan 0.000 0.488 207 V N 2.231 122.349 119.914 0.339 0.000 3.012 207 V HA 0.740 4.860 4.120 -0.000 0.000 0.307 207 V C -2.234 174.208 176.094 0.580 0.000 1.166 207 V CA -0.882 61.620 62.300 0.337 0.000 0.974 207 V CB 1.902 33.720 31.823 -0.008 0.000 1.040 207 V HN 0.913 nan 8.190 nan 0.000 0.428 208 F N 6.066 126.186 119.950 0.284 0.000 2.388 208 F HA 0.715 5.242 4.527 -0.000 0.000 0.358 208 F C -0.232 175.668 175.800 0.168 0.000 1.122 208 F CA -0.927 57.236 58.000 0.272 0.000 1.056 208 F CB 1.657 40.696 39.000 0.064 0.000 1.155 208 F HN 0.487 nan 8.300 nan 0.000 0.461 209 L N 6.083 127.476 121.223 0.284 0.000 2.322 209 L HA 0.751 5.091 4.340 -0.000 0.000 0.281 209 L C -1.259 175.717 176.870 0.176 0.000 1.014 209 L CA -0.284 54.643 54.840 0.144 0.000 0.815 209 L CB 1.111 43.198 42.059 0.048 0.000 1.247 209 L HN 0.448 nan 8.230 nan 0.000 0.421 210 I N 4.880 125.522 120.570 0.120 0.000 2.499 210 I HA 0.591 4.761 4.170 -0.000 0.000 0.288 210 I C -1.117 175.034 176.117 0.057 0.000 1.048 210 I CA -0.309 61.060 61.300 0.115 0.000 1.062 210 I CB 1.961 40.016 38.000 0.092 0.000 1.238 210 I HN 0.533 nan 8.210 nan 0.000 0.426 211 D N 4.227 124.661 120.400 0.056 0.000 2.787 211 D HA 0.055 4.695 4.640 -0.000 0.000 0.215 211 D C -0.483 175.841 176.300 0.040 0.000 1.246 211 D CA -0.284 53.741 54.000 0.041 0.000 0.798 211 D CB 1.997 42.820 40.800 0.037 0.000 1.649 211 D HN 0.674 nan 8.370 nan 0.000 0.507 212 D N 0.989 121.412 120.400 0.038 0.000 2.347 212 D HA -0.097 4.542 4.640 -0.000 0.000 0.213 212 D C 0.298 176.615 176.300 0.027 0.000 0.985 212 D CA 0.043 54.062 54.000 0.032 0.000 0.879 212 D CB 0.258 41.076 40.800 0.029 0.000 0.919 212 D HN 0.203 nan 8.370 nan 0.000 0.526 213 D N 1.569 121.988 120.400 0.031 0.000 2.402 213 D HA -0.000 4.640 4.640 -0.000 0.000 0.235 213 D C 1.282 177.592 176.300 0.015 0.000 1.226 213 D CA -0.320 53.696 54.000 0.025 0.000 0.918 213 D CB 0.688 41.507 40.800 0.032 0.000 1.043 213 D HN -0.050 nan 8.370 nan 0.000 0.506 214 R N 3.148 123.653 120.500 0.008 0.000 2.096 214 R HA -0.177 4.163 4.340 -0.000 0.000 0.240 214 R C 0.463 176.760 176.300 -0.005 0.000 1.139 214 R CA 1.482 57.580 56.100 -0.002 0.000 0.952 214 R CB 0.122 30.419 30.300 -0.006 0.000 0.854 214 R HN 0.417 nan 8.270 nan 0.000 0.436 215 D N 0.654 121.051 120.400 -0.004 0.000 2.117 215 D HA -0.165 4.474 4.640 -0.000 0.000 0.197 215 D C 1.839 178.135 176.300 -0.005 0.000 0.987 215 D CA 0.843 54.839 54.000 -0.007 0.000 0.829 215 D CB -0.256 40.539 40.800 -0.009 0.000 0.961 215 D HN 0.200 nan 8.370 nan 0.000 0.460 216 L N 0.804 122.027 121.223 0.001 0.000 2.109 216 L HA -0.033 4.307 4.340 -0.000 0.000 0.207 216 L C 2.208 179.092 176.870 0.022 0.000 1.086 216 L CA 1.409 56.254 54.840 0.008 0.000 0.760 216 L CB -0.291 41.779 42.059 0.019 0.000 0.910 216 L HN -0.155 nan 8.230 nan 0.000 0.437 217 R N -0.271 120.240 120.500 0.017 0.000 2.096 217 R HA -0.264 4.076 4.340 -0.000 0.000 0.240 217 R C 2.339 178.640 176.300 0.001 0.000 1.139 217 R CA 2.009 58.116 56.100 0.012 0.000 0.952 217 R CB -0.210 30.089 30.300 -0.002 0.000 0.854 217 R HN 0.237 nan 8.270 nan 0.000 0.436 218 K N 0.299 120.694 120.400 -0.008 0.000 2.097 218 K HA -0.023 4.297 4.320 -0.000 0.000 0.205 218 K C 1.722 178.321 176.600 -0.001 0.000 1.050 218 K CA 1.668 57.947 56.287 -0.012 0.000 0.938 218 K CB -0.340 32.150 32.500 -0.017 0.000 0.718 218 K HN 0.279 nan 8.250 nan 0.000 0.442 219 A N 0.415 123.236 122.820 0.002 0.000 1.898 219 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 219 A C 2.204 179.803 177.584 0.024 0.000 1.181 219 A CA 1.793 53.832 52.037 0.003 0.000 0.620 219 A CB -0.469 18.523 19.000 -0.013 0.000 0.819 219 A HN 0.384 nan 8.150 nan 0.000 0.442 220 M N -1.113 118.513 119.600 0.043 0.000 2.175 220 M HA -0.175 4.305 4.480 -0.000 0.000 0.264 220 M C 2.497 178.821 176.300 0.040 0.000 1.063 220 M CA 1.782 57.126 55.300 0.074 0.000 1.119 220 M CB -0.303 32.357 32.600 0.101 0.000 1.377 220 M HN 0.647 nan 8.290 nan 0.000 0.415 221 Q N 0.522 120.333 119.800 0.020 0.000 2.050 221 Q HA -0.280 4.060 4.340 -0.000 0.000 0.202 221 Q C 2.044 178.062 176.000 0.030 0.000 0.980 221 Q CA 1.865 57.675 55.803 0.012 0.000 0.840 221 Q CB -0.064 28.669 28.738 -0.009 0.000 0.898 221 Q HN 0.383 nan 8.270 nan 0.000 0.424 222 Q N 0.042 119.856 119.800 0.024 0.000 2.096 222 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 222 Q C 1.815 177.844 176.000 0.047 0.000 0.982 222 Q CA 2.605 58.426 55.803 0.029 0.000 0.850 222 Q CB -0.493 28.256 28.738 0.017 0.000 0.901 222 Q HN 0.419 nan 8.270 nan 0.000 0.422 223 T N 0.576 115.162 114.554 0.052 0.000 2.708 223 T HA -0.114 4.236 4.350 -0.000 0.000 0.266 223 T C 1.680 176.441 174.700 0.100 0.000 1.037 223 T CA 1.484 63.626 62.100 0.071 0.000 1.146 223 T CB -0.260 68.657 68.868 0.083 0.000 0.865 223 T HN 0.234 nan 8.240 nan 0.000 0.435 224 L N 0.509 121.788 121.223 0.094 0.000 2.093 224 L HA -0.034 4.306 4.340 -0.000 0.000 0.208 224 L C 2.638 179.666 176.870 0.263 0.000 1.085 224 L CA 1.253 56.181 54.840 0.147 0.000 0.755 224 L CB -0.483 41.559 42.059 -0.027 0.000 0.904 224 L HN 0.296 nan 8.230 nan 0.000 0.435 225 E N 0.017 120.313 120.200 0.160 0.000 2.208 225 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 225 E C 2.316 178.980 176.600 0.107 0.000 0.988 225 E CA 0.712 57.197 56.400 0.141 0.000 0.828 225 E CB -0.014 29.736 29.700 0.084 0.000 0.763 225 E HN 0.460 nan 8.360 nan 0.000 0.478 226 L N 0.357 121.637 121.223 0.096 0.000 2.141 226 L HA -0.105 4.235 4.340 -0.000 0.000 0.209 226 L C 2.253 179.169 176.870 0.076 0.000 1.094 226 L CA 0.765 55.647 54.840 0.069 0.000 0.763 226 L CB -0.247 41.848 42.059 0.060 0.000 0.908 226 L HN 0.131 nan 8.230 nan 0.000 0.437 227 A N -0.785 122.116 122.820 0.134 0.000 2.238 227 A HA 0.290 4.610 4.320 -0.000 0.000 0.208 227 A C 1.699 179.301 177.584 0.030 0.000 1.177 227 A CA 0.811 52.933 52.037 0.141 0.000 0.804 227 A CB -0.342 18.831 19.000 0.288 0.000 0.823 227 A HN 0.541 nan 8.150 nan 0.000 0.482 228 G N -2.100 106.708 108.800 0.014 0.000 2.195 228 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.224 228 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.224 228 G C 0.036 174.828 174.900 -0.180 0.000 0.990 228 G CA 0.009 45.035 45.100 -0.124 0.000 0.639 228 G HN 0.318 nan 8.290 nan 0.000 0.514 229 F N 1.535 121.493 119.950 0.012 0.000 2.380 229 F HA 0.605 5.131 4.527 -0.000 0.000 0.325 229 F C 1.123 176.938 175.800 0.025 0.000 1.136 229 F CA 0.163 58.173 58.000 0.018 0.000 1.171 229 F CB 1.136 40.153 39.000 0.029 0.000 1.230 229 F HN -0.104 nan 8.300 nan 0.000 0.554 230 T N 2.256 116.961 114.554 0.252 0.000 2.749 230 T HA 0.528 4.878 4.350 -0.000 0.000 0.287 230 T C -0.760 174.065 174.700 0.208 0.000 0.970 230 T CA -0.523 61.677 62.100 0.166 0.000 0.980 230 T CB 0.726 69.667 68.868 0.121 0.000 0.924 230 T HN 0.276 nan 8.240 nan 0.000 0.456 231 V N 3.515 123.517 119.914 0.146 0.000 2.378 231 V HA 0.425 4.545 4.120 -0.000 0.000 0.288 231 V C 0.145 176.256 176.094 0.028 0.000 1.016 231 V CA -0.864 61.506 62.300 0.117 0.000 0.840 231 V CB 1.681 33.543 31.823 0.065 0.000 0.994 231 V HN 0.861 nan 8.190 nan 0.000 0.431 232 S N 3.477 119.195 115.700 0.030 0.000 2.457 232 S HA 0.625 5.095 4.470 -0.000 0.000 0.289 232 S C 0.276 174.592 174.600 -0.473 0.000 1.163 232 S CA -0.466 57.569 58.200 -0.275 0.000 1.078 232 S CB 1.323 64.302 63.200 -0.369 0.000 0.987 232 S HN 1.001 nan 8.310 nan 0.000 0.482 233 S N 2.538 117.824 115.700 -0.689 0.000 2.607 233 S HA 0.885 5.355 4.470 -0.000 0.000 0.303 233 S C -1.062 172.928 174.600 -1.017 0.000 1.086 233 S CA -0.703 57.151 58.200 -0.577 0.000 0.995 233 S CB 0.703 63.758 63.200 -0.241 0.000 1.084 233 S HN 0.427 nan 8.310 nan 0.000 0.507 234 F N -0.635 119.239 119.950 -0.126 0.000 2.601 234 F HA 0.742 5.269 4.527 -0.000 0.000 0.309 234 F C 0.862 176.625 175.800 -0.061 0.000 1.089 234 F CA -0.940 56.996 58.000 -0.107 0.000 0.940 234 F CB 1.770 40.691 39.000 -0.130 0.000 1.273 234 F HN 0.775 nan 8.300 nan 0.000 0.450 235 A N 0.574 123.467 122.820 0.122 0.000 2.123 235 A HA 0.332 4.651 4.320 -0.000 0.000 0.214 235 A C 0.541 178.167 177.584 0.071 0.000 1.152 235 A CA 1.016 53.093 52.037 0.068 0.000 0.728 235 A CB -0.396 18.626 19.000 0.038 0.000 0.814 235 A HN 0.676 nan 8.150 nan 0.000 0.464 236 S N -3.484 112.271 115.700 0.091 0.000 2.588 236 S HA 0.677 5.147 4.470 -0.000 0.000 0.275 236 S C 0.651 175.256 174.600 0.008 0.000 1.130 236 S CA -0.080 58.145 58.200 0.042 0.000 0.855 236 S CB 1.470 64.685 63.200 0.025 0.000 1.116 236 S HN 0.775 nan 8.310 nan 0.000 0.472 237 A N 1.328 124.139 122.820 -0.016 0.000 1.929 237 A HA 0.090 4.409 4.320 -0.000 0.000 0.216 237 A C 1.970 179.497 177.584 -0.096 0.000 1.176 237 A CA 1.990 53.996 52.037 -0.053 0.000 0.628 237 A CB -1.675 17.312 19.000 -0.021 0.000 0.816 237 A HN 0.905 nan 8.150 nan 0.000 0.444 238 T N 0.209 114.724 114.554 -0.065 0.000 2.867 238 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 238 T C 1.678 176.314 174.700 -0.105 0.000 1.057 238 T CA 1.545 63.603 62.100 -0.070 0.000 1.136 238 T CB -0.226 68.620 68.868 -0.036 0.000 0.874 238 T HN 0.647 nan 8.240 nan 0.000 0.466 239 E N 1.341 121.477 120.200 -0.107 0.000 2.051 239 E HA -0.055 4.295 4.350 -0.000 0.000 0.192 239 E C 2.681 179.029 176.600 -0.419 0.000 0.991 239 E CA 0.988 57.317 56.400 -0.119 0.000 0.799 239 E CB -0.280 29.451 29.700 0.051 0.000 0.748 239 E HN 0.486 nan 8.360 nan 0.000 0.449 240 A N 1.428 123.779 122.820 -0.782 0.000 1.948 240 A HA -0.189 4.131 4.320 -0.000 0.000 0.220 240 A C 2.201 179.492 177.584 -0.489 0.000 1.177 240 A CA 1.182 52.442 52.037 -1.295 0.000 0.636 240 A CB -0.734 17.767 19.000 -0.832 0.000 0.815 240 A HN 0.161 nan 8.150 nan 0.000 0.449 241 L N -0.906 120.147 121.223 -0.284 0.000 2.265 241 L HA -0.181 4.159 4.340 -0.000 0.000 0.215 241 L C 2.921 179.721 176.870 -0.116 0.000 1.117 241 L CA 0.712 55.453 54.840 -0.164 0.000 0.782 241 L CB -0.374 41.617 42.059 -0.113 0.000 0.914 241 L HN 0.462 nan 8.230 nan 0.000 0.441 242 A N -0.241 122.513 122.820 -0.111 0.000 2.070 242 A HA -0.075 4.245 4.320 -0.000 0.000 0.220 242 A C 2.105 179.695 177.584 0.010 0.000 1.159 242 A CA 1.567 53.580 52.037 -0.040 0.000 0.656 242 A CB -0.625 18.362 19.000 -0.021 0.000 0.800 242 A HN 0.443 nan 8.150 nan 0.000 0.453 243 G N -1.378 107.452 108.800 0.050 0.000 3.159 243 G HA2 0.446 4.406 3.960 -0.000 0.000 0.232 243 G HA3 0.446 4.406 3.960 -0.000 0.000 0.232 243 G C 0.246 175.130 174.900 -0.027 0.000 1.116 243 G CA -0.290 44.926 45.100 0.194 0.000 0.767 243 G HN 0.323 nan 8.290 nan 0.000 0.547 244 L N 1.631 122.748 121.223 -0.176 0.000 2.343 244 L HA 0.687 5.027 4.340 -0.000 0.000 0.275 244 L C 0.350 177.123 176.870 -0.161 0.000 1.056 244 L CA -0.454 54.163 54.840 -0.371 0.000 0.804 244 L CB 1.962 43.782 42.059 -0.399 0.000 1.203 244 L HN 0.227 nan 8.230 nan 0.000 0.440 245 S N 0.733 116.368 115.700 -0.108 0.000 2.655 245 S HA 0.480 4.950 4.470 -0.000 0.000 0.266 245 S C 0.164 174.775 174.600 0.018 0.000 1.149 245 S CA -0.120 58.064 58.200 -0.026 0.000 0.818 245 S CB 1.141 64.342 63.200 0.002 0.000 1.130 245 S HN 0.618 nan 8.310 nan 0.000 0.476 246 A N 0.180 123.010 122.820 0.017 0.000 2.121 246 A HA 0.097 4.417 4.320 -0.000 0.000 0.218 246 A C 1.098 178.706 177.584 0.039 0.000 1.154 246 A CA 1.560 53.612 52.037 0.026 0.000 0.679 246 A CB -0.890 18.117 19.000 0.011 0.000 0.795 246 A HN 0.733 nan 8.150 nan 0.000 0.458 247 D N -1.444 118.983 120.400 0.046 0.000 2.340 247 D HA 0.095 4.735 4.640 -0.000 0.000 0.220 247 D C 0.041 176.378 176.300 0.061 0.000 1.039 247 D CA -0.138 53.885 54.000 0.040 0.000 0.866 247 D CB -0.242 40.578 40.800 0.033 0.000 0.913 247 D HN 0.378 nan 8.370 nan 0.000 0.523 248 F N 1.677 121.572 119.950 -0.091 0.000 2.571 248 F HA 0.159 4.686 4.527 -0.000 0.000 0.384 248 F C 1.415 177.154 175.800 -0.103 0.000 1.058 248 F CA -0.770 57.147 58.000 -0.139 0.000 1.200 248 F CB 0.837 39.693 39.000 -0.239 0.000 1.077 248 F HN -0.067 nan 8.300 nan 0.000 0.558 249 A N 4.758 127.183 122.820 -0.658 0.000 2.119 249 A HA 0.256 4.576 4.320 -0.000 0.000 0.217 249 A C 1.397 178.579 177.584 -0.670 0.000 1.153 249 A CA 1.133 52.854 52.037 -0.526 0.000 0.692 249 A CB -1.026 17.761 19.000 -0.355 0.000 0.799 249 A HN 0.860 nan 8.150 nan 0.000 0.458 250 G N -0.843 107.126 108.800 -1.386 0.000 3.039 250 G HA2 0.585 4.545 3.960 -0.000 0.000 0.159 250 G HA3 0.585 4.545 3.960 -0.000 0.000 0.159 250 G C -0.065 174.743 174.900 -0.152 0.000 1.284 250 G CA -0.102 44.587 45.100 -0.685 0.000 0.996 250 G HN 0.707 nan 8.290 nan 0.000 0.592 251 I N -2.843 117.805 120.570 0.129 0.000 3.108 251 I HA 0.819 4.989 4.170 -0.000 0.000 0.312 251 I C -1.168 175.096 176.117 0.246 0.000 1.095 251 I CA -1.230 60.166 61.300 0.160 0.000 1.000 251 I CB 2.256 40.251 38.000 -0.010 0.000 1.229 251 I HN 0.228 nan 8.210 nan 0.000 0.454 252 V N 3.728 123.715 119.914 0.122 0.000 2.495 252 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 252 V C -0.178 175.931 176.094 0.024 0.000 1.031 252 V CA -0.399 61.957 62.300 0.092 0.000 0.871 252 V CB 1.673 33.524 31.823 0.046 0.000 0.988 252 V HN 0.485 nan 8.190 nan 0.000 0.432 253 I N 3.775 124.356 120.570 0.018 0.000 2.410 253 I HA 0.546 4.715 4.170 -0.000 0.000 0.286 253 I C -0.273 175.825 176.117 -0.031 0.000 1.009 253 I CA -0.079 61.190 61.300 -0.053 0.000 1.111 253 I CB 1.880 39.822 38.000 -0.098 0.000 1.262 253 I HN 0.624 nan 8.210 nan 0.000 0.443 254 S N 4.210 119.871 115.700 -0.065 0.000 2.541 254 S HA 0.359 4.829 4.470 -0.000 0.000 0.280 254 S C -0.922 173.629 174.600 -0.081 0.000 1.112 254 S CA -0.656 57.518 58.200 -0.043 0.000 0.925 254 S CB 1.972 65.164 63.200 -0.014 0.000 1.067 254 S HN 0.677 nan 8.310 nan 0.000 0.479 255 D N 2.037 122.411 120.400 -0.043 0.000 2.371 255 D HA 0.310 4.950 4.640 -0.000 0.000 0.242 255 D C 1.090 177.371 176.300 -0.031 0.000 1.218 255 D CA 0.041 54.017 54.000 -0.042 0.000 0.945 255 D CB 0.446 41.250 40.800 0.007 0.000 1.137 255 D HN 0.520 nan 8.370 nan 0.000 0.464 256 I N -0.446 120.116 120.570 -0.014 0.000 2.900 256 I HA 0.094 4.264 4.170 -0.000 0.000 0.251 256 I C 1.214 177.357 176.117 0.044 0.000 1.102 256 I CA -0.240 61.071 61.300 0.018 0.000 1.457 256 I CB 0.012 38.030 38.000 0.031 0.000 1.285 256 I HN 0.248 nan 8.210 nan 0.000 0.459 257 R N 2.963 123.505 120.500 0.070 0.000 2.291 257 R HA 0.362 4.702 4.340 -0.000 0.000 0.333 257 R C -1.085 175.226 176.300 0.018 0.000 1.082 257 R CA 0.372 56.485 56.100 0.021 0.000 0.948 257 R CB 0.199 30.462 30.300 -0.061 0.000 1.009 257 R HN 0.223 nan 8.270 nan 0.000 0.460 258 M N 4.587 124.191 119.600 0.007 0.000 2.569 258 M HA 0.410 4.890 4.480 -0.000 0.000 0.279 258 M C -2.392 173.909 176.300 0.000 0.000 1.253 258 M CA -2.293 53.012 55.300 0.009 0.000 0.867 258 M CB 2.592 35.203 32.600 0.018 0.000 1.727 258 M HN 0.377 nan 8.290 nan 0.000 0.467 259 P HA 0.353 nan 4.420 nan 0.000 0.271 259 P C 0.405 177.705 177.300 0.001 0.000 1.218 259 P CA 0.703 63.801 63.100 -0.002 0.000 0.780 259 P CB 0.673 32.373 31.700 0.000 0.000 0.901 260 G N 2.007 110.806 108.800 -0.001 0.000 2.552 260 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 260 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 260 G C -0.141 174.759 174.900 0.001 0.000 1.174 260 G CA 0.012 45.111 45.100 -0.001 0.000 0.955 260 G HN 0.687 nan 8.290 nan 0.000 0.546 261 M N 2.937 122.537 119.600 0.000 0.000 2.146 261 M HA 0.451 4.931 4.480 -0.000 0.000 0.352 261 M C 0.433 176.739 176.300 0.011 0.000 1.343 261 M CA -0.204 55.099 55.300 0.004 0.000 1.115 261 M CB 0.331 32.930 32.600 -0.002 0.000 1.657 261 M HN 0.767 nan 8.290 nan 0.000 0.471 262 D N 3.598 124.010 120.400 0.020 0.000 2.411 262 D HA 0.279 4.919 4.640 -0.000 0.000 0.251 262 D C 1.127 177.453 176.300 0.043 0.000 1.201 262 D CA -0.299 53.718 54.000 0.028 0.000 0.996 262 D CB 0.460 41.278 40.800 0.031 0.000 1.101 262 D HN 0.661 nan 8.370 nan 0.000 0.504 263 G N -0.539 108.289 108.800 0.047 0.000 2.432 263 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.219 263 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.219 263 G C 1.538 176.507 174.900 0.115 0.000 1.135 263 G CA 0.598 45.731 45.100 0.056 0.000 0.767 263 G HN 0.470 nan 8.290 nan 0.000 0.550 264 L N 0.444 121.747 121.223 0.134 0.000 2.056 264 L HA -0.017 4.323 4.340 -0.000 0.000 0.207 264 L C 3.385 180.362 176.870 0.177 0.000 1.078 264 L CA 0.986 55.952 54.840 0.209 0.000 0.749 264 L CB -0.467 41.697 42.059 0.175 0.000 0.901 264 L HN 0.303 nan 8.230 nan 0.000 0.433 265 A N 0.155 123.035 122.820 0.100 0.000 1.930 265 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 265 A C 2.211 179.828 177.584 0.055 0.000 1.175 265 A CA 1.485 53.555 52.037 0.056 0.000 0.627 265 A CB -0.599 18.420 19.000 0.032 0.000 0.815 265 A HN 0.327 nan 8.150 nan 0.000 0.443 266 L N -1.352 119.916 121.223 0.075 0.000 2.017 266 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 266 L C 2.153 179.099 176.870 0.126 0.000 1.073 266 L CA 2.268 57.147 54.840 0.065 0.000 0.745 266 L CB -0.869 41.222 42.059 0.053 0.000 0.894 266 L HN 0.398 nan 8.230 nan 0.000 0.432 267 F N 0.954 120.907 119.950 0.005 0.000 2.120 267 F HA -0.233 4.294 4.527 -0.000 0.000 0.300 267 F C 2.525 178.333 175.800 0.013 0.000 1.095 267 F CA 1.868 59.878 58.000 0.017 0.000 1.249 267 F CB -0.524 38.501 39.000 0.040 0.000 0.995 267 F HN 0.130 nan 8.300 nan 0.000 0.480 268 R N 0.223 120.636 120.500 -0.145 0.000 2.092 268 R HA -0.109 4.231 4.340 -0.000 0.000 0.231 268 R C 2.223 178.430 176.300 -0.155 0.000 1.119 268 R CA 1.417 57.363 56.100 -0.258 0.000 0.970 268 R CB -0.336 29.881 30.300 -0.138 0.000 0.864 268 R HN 0.308 nan 8.270 nan 0.000 0.440 269 K N 0.262 120.619 120.400 -0.071 0.000 2.148 269 K HA -0.057 4.263 4.320 -0.000 0.000 0.204 269 K C 1.988 178.559 176.600 -0.049 0.000 1.050 269 K CA 0.835 57.090 56.287 -0.053 0.000 0.942 269 K CB 0.033 32.513 32.500 -0.033 0.000 0.724 269 K HN 0.080 nan 8.250 nan 0.000 0.446 270 I N 1.055 121.610 120.570 -0.025 0.000 2.202 270 I HA -0.210 3.960 4.170 -0.000 0.000 0.242 270 I C 2.303 178.407 176.117 -0.022 0.000 1.091 270 I CA 0.905 62.208 61.300 0.004 0.000 1.368 270 I CB -0.952 37.106 38.000 0.096 0.000 1.058 270 I HN 0.085 nan 8.210 nan 0.000 0.410 271 L N 1.334 122.496 121.223 -0.101 0.000 1.990 271 L HA -0.197 4.143 4.340 -0.000 0.000 0.213 271 L C 2.627 179.443 176.870 -0.090 0.000 1.072 271 L CA 2.334 57.087 54.840 -0.144 0.000 0.755 271 L CB -1.101 40.749 42.059 -0.347 0.000 0.889 271 L HN 0.249 nan 8.230 nan 0.000 0.432 272 A N -1.485 121.279 122.820 -0.093 0.000 1.933 272 A HA -0.187 4.133 4.320 -0.000 0.000 0.218 272 A C 2.229 179.789 177.584 -0.040 0.000 1.175 272 A CA 1.745 53.745 52.037 -0.062 0.000 0.628 272 A CB -0.791 18.173 19.000 -0.061 0.000 0.814 272 A HN 0.411 nan 8.150 nan 0.000 0.444 273 L N -0.845 120.357 121.223 -0.036 0.000 2.027 273 L HA 0.034 4.374 4.340 -0.000 0.000 0.206 273 L C -0.077 176.786 176.870 -0.011 0.000 1.074 273 L CA 2.193 57.019 54.840 -0.024 0.000 0.745 273 L CB 0.075 42.116 42.059 -0.030 0.000 0.898 273 L HN 0.409 nan 8.230 nan 0.000 0.433 274 D N -1.860 118.538 120.400 -0.002 0.000 2.312 274 D HA 0.149 4.789 4.640 -0.000 0.000 0.229 274 D C -2.251 174.064 176.300 0.026 0.000 1.337 274 D CA -1.121 52.886 54.000 0.013 0.000 0.964 274 D CB 1.185 42.000 40.800 0.024 0.000 1.456 274 D HN -0.034 nan 8.370 nan 0.000 0.547 275 P HA -0.021 nan 4.420 nan 0.000 0.231 275 P C 0.213 177.551 177.300 0.064 0.000 1.158 275 P CA 0.586 63.708 63.100 0.036 0.000 0.763 275 P CB 0.530 32.241 31.700 0.018 0.000 0.805 276 D N -0.470 119.963 120.400 0.054 0.000 2.342 276 D HA 0.107 4.747 4.640 -0.000 0.000 0.221 276 D C 0.527 176.865 176.300 0.064 0.000 1.101 276 D CA -0.029 54.007 54.000 0.059 0.000 0.837 276 D CB 0.115 40.938 40.800 0.039 0.000 0.938 276 D HN 0.256 nan 8.370 nan 0.000 0.508 277 L N 2.156 123.425 121.223 0.077 0.000 2.259 277 L HA 0.323 4.663 4.340 -0.000 0.000 0.288 277 L C -2.468 174.465 176.870 0.105 0.000 1.051 277 L CA -1.671 53.222 54.840 0.087 0.000 0.824 277 L CB 1.204 43.320 42.059 0.096 0.000 1.206 277 L HN -0.328 nan 8.230 nan 0.000 0.429 278 P HA 0.119 nan 4.420 nan 0.000 0.268 278 P C -0.935 176.404 177.300 0.064 0.000 1.204 278 P CA 0.204 63.338 63.100 0.056 0.000 0.768 278 P CB 0.655 32.271 31.700 -0.140 0.000 0.842 279 M N 3.971 123.638 119.600 0.111 0.000 2.327 279 M HA 0.469 4.949 4.480 -0.000 0.000 0.298 279 M C -1.594 174.699 176.300 -0.011 0.000 1.065 279 M CA -0.587 54.739 55.300 0.045 0.000 0.916 279 M CB 1.306 33.953 32.600 0.080 0.000 1.630 279 M HN 0.169 nan 8.290 nan 0.000 0.442 280 I N 5.694 126.236 120.570 -0.047 0.000 2.378 280 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 280 I C -1.108 174.907 176.117 -0.170 0.000 0.992 280 I CA -0.724 60.533 61.300 -0.072 0.000 1.154 280 I CB 1.743 39.705 38.000 -0.064 0.000 1.315 280 I HN 0.647 nan 8.210 nan 0.000 0.448 281 L N 6.943 128.019 121.223 -0.246 0.000 2.322 281 L HA 0.646 4.986 4.340 -0.000 0.000 0.279 281 L C -0.708 175.862 176.870 -0.499 0.000 1.036 281 L CA -0.816 53.808 54.840 -0.360 0.000 0.807 281 L CB 1.839 43.644 42.059 -0.423 0.000 1.226 281 L HN 0.256 nan 8.230 nan 0.000 0.433 282 V N 1.339 120.991 119.914 -0.436 0.000 2.577 282 V HA 0.687 4.807 4.120 -0.000 0.000 0.303 282 V C -0.327 175.576 176.094 -0.318 0.000 1.042 282 V CA -0.413 61.637 62.300 -0.417 0.000 0.872 282 V CB 1.954 33.567 31.823 -0.350 0.000 0.998 282 V HN 0.831 nan 8.190 nan 0.000 0.423 283 T N 2.220 116.592 114.554 -0.303 0.000 2.889 283 T HA 0.588 4.938 4.350 -0.000 0.000 0.315 283 T C 0.602 175.240 174.700 -0.103 0.000 1.291 283 T CA 0.402 62.404 62.100 -0.162 0.000 1.028 283 T CB 1.913 70.685 68.868 -0.159 0.000 1.235 283 T HN 0.870 nan 8.240 nan 0.000 0.491 284 G N 0.815 109.522 108.800 -0.156 0.000 3.126 284 G HA2 0.177 4.137 3.960 -0.000 0.000 0.224 284 G HA3 0.177 4.137 3.960 -0.000 0.000 0.224 284 G C 0.541 175.155 174.900 -0.477 0.000 1.142 284 G CA -0.119 44.805 45.100 -0.294 0.000 0.759 284 G HN 0.784 nan 8.290 nan 0.000 0.550 285 H N 0.004 119.100 119.070 0.043 0.000 2.510 285 H HA 0.286 4.841 4.556 -0.000 0.000 0.266 285 H C 1.095 176.483 175.328 0.100 0.000 1.146 285 H CA -0.094 55.989 56.048 0.059 0.000 0.993 285 H CB 0.892 30.681 29.762 0.044 0.000 1.727 285 H HN 0.264 nan 8.280 nan 0.000 0.590 286 G N 0.661 109.582 108.800 0.202 0.000 2.557 286 G HA2 0.435 4.395 3.960 -0.000 0.000 0.302 286 G HA3 0.435 4.395 3.960 -0.000 0.000 0.302 286 G C -0.572 174.448 174.900 0.200 0.000 1.311 286 G CA -0.373 44.912 45.100 0.309 0.000 1.030 286 G HN 0.286 nan 8.290 nan 0.000 0.509 287 D N -2.698 117.790 120.400 0.146 0.000 2.665 287 D HA 0.201 4.841 4.640 -0.000 0.000 0.287 287 D C 1.009 177.288 176.300 -0.034 0.000 1.266 287 D CA -0.835 53.199 54.000 0.057 0.000 0.830 287 D CB 0.468 41.293 40.800 0.041 0.000 1.356 287 D HN 0.237 nan 8.370 nan 0.000 0.437 288 I N -0.313 120.234 120.570 -0.038 0.000 2.118 288 I HA -0.167 4.003 4.170 -0.000 0.000 0.241 288 I C -0.845 175.193 176.117 -0.132 0.000 1.070 288 I CA 1.491 62.741 61.300 -0.084 0.000 1.327 288 I CB -1.112 36.861 38.000 -0.046 0.000 1.034 288 I HN 0.388 nan 8.210 nan 0.000 0.405 289 P HA -0.215 nan 4.420 nan 0.000 0.215 289 P C 1.858 179.075 177.300 -0.138 0.000 1.153 289 P CA 1.622 64.667 63.100 -0.091 0.000 0.853 289 P CB -0.091 31.581 31.700 -0.046 0.000 0.788 290 M N -0.853 118.651 119.600 -0.160 0.000 2.132 290 M HA -0.118 4.362 4.480 -0.000 0.000 0.263 290 M C 1.943 177.909 176.300 -0.556 0.000 1.065 290 M CA 2.028 57.206 55.300 -0.202 0.000 1.122 290 M CB -0.432 32.137 32.600 -0.050 0.000 1.365 290 M HN -0.112 nan 8.290 nan 0.000 0.411 291 A N -0.259 122.000 122.820 -0.934 0.000 1.877 291 A HA -0.123 4.197 4.320 -0.000 0.000 0.216 291 A C 2.028 179.255 177.584 -0.595 0.000 1.186 291 A CA 1.914 53.102 52.037 -1.414 0.000 0.620 291 A CB -1.154 17.255 19.000 -0.985 0.000 0.822 291 A HN 0.411 nan 8.150 nan 0.000 0.443 292 V N -0.137 119.573 119.914 -0.339 0.000 2.295 292 V HA -0.296 3.823 4.120 -0.000 0.000 0.246 292 V C 2.774 178.789 176.094 -0.132 0.000 1.049 292 V CA 2.445 64.636 62.300 -0.182 0.000 1.024 292 V CB -0.790 30.961 31.823 -0.121 0.000 0.648 292 V HN 0.710 nan 8.190 nan 0.000 0.447 293 Q N 0.487 120.211 119.800 -0.126 0.000 2.084 293 Q HA -0.147 4.193 4.340 -0.000 0.000 0.202 293 Q C 2.135 178.135 176.000 0.000 0.000 0.978 293 Q CA 2.284 58.058 55.803 -0.049 0.000 0.844 293 Q CB -0.665 28.055 28.738 -0.031 0.000 0.898 293 Q HN 0.593 nan 8.270 nan 0.000 0.426 294 A N 0.331 123.123 122.820 -0.046 0.000 1.902 294 A HA -0.153 4.167 4.320 -0.000 0.000 0.217 294 A C 1.974 179.598 177.584 0.066 0.000 1.181 294 A CA 1.557 53.636 52.037 0.072 0.000 0.623 294 A CB -0.711 18.327 19.000 0.064 0.000 0.818 294 A HN 0.461 nan 8.150 nan 0.000 0.443 295 I N -0.257 120.295 120.570 -0.029 0.000 2.226 295 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 295 I C 2.571 178.706 176.117 0.029 0.000 1.100 295 I CA 1.643 62.935 61.300 -0.013 0.000 1.374 295 I CB -1.593 36.371 38.000 -0.059 0.000 1.057 295 I HN 0.470 nan 8.210 nan 0.000 0.413 296 Q N 0.251 120.062 119.800 0.019 0.000 2.170 296 Q HA -0.201 4.138 4.340 -0.000 0.000 0.203 296 Q C 1.443 177.486 176.000 0.072 0.000 0.976 296 Q CA 1.301 57.121 55.803 0.029 0.000 0.858 296 Q CB 0.025 28.768 28.738 0.008 0.000 0.907 296 Q HN 0.441 nan 8.270 nan 0.000 0.433 297 D N -1.436 119.043 120.400 0.133 0.000 2.371 297 D HA 0.005 4.645 4.640 -0.000 0.000 0.221 297 D C 0.914 177.368 176.300 0.256 0.000 0.986 297 D CA 1.093 55.197 54.000 0.174 0.000 0.899 297 D CB 0.447 41.398 40.800 0.253 0.000 0.902 297 D HN 0.440 nan 8.370 nan 0.000 0.530 298 G N -0.293 108.672 108.800 0.275 0.000 2.168 298 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.197 298 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.197 298 G C 0.499 175.601 174.900 0.336 0.000 0.997 298 G CA 0.005 45.273 45.100 0.280 0.000 0.658 298 G HN 0.557 nan 8.290 nan 0.000 0.513 299 A N -0.480 122.468 122.820 0.212 0.000 2.498 299 A HA 0.532 4.852 4.320 -0.000 0.000 0.239 299 A C 0.838 178.412 177.584 -0.017 0.000 1.068 299 A CA 1.025 52.941 52.037 -0.201 0.000 0.766 299 A CB 0.267 18.973 19.000 -0.490 0.000 1.003 299 A HN 1.145 nan 8.150 nan 0.000 0.497 300 Y N 0.662 120.919 120.300 -0.071 0.000 2.263 300 Y HA 0.013 4.564 4.550 0.001 0.000 0.292 300 Y C 0.567 176.450 175.900 -0.028 0.000 1.130 300 Y CA 2.208 60.294 58.100 -0.022 0.000 1.179 300 Y CB 0.383 38.835 38.460 -0.013 0.000 0.998 300 Y HN 0.747 nan 8.280 nan 0.000 0.532 301 D N -2.087 118.334 120.400 0.035 0.000 2.622 301 D HA 0.174 4.813 4.640 -0.000 0.000 0.255 301 D C -2.239 174.087 176.300 0.042 0.000 1.246 301 D CA -0.572 53.431 54.000 0.005 0.000 0.795 301 D CB 1.303 42.141 40.800 0.064 0.000 1.369 301 D HN -0.142 nan 8.370 nan 0.000 0.425 302 F N 2.374 122.258 119.950 -0.110 0.000 2.671 302 F HA 0.562 5.089 4.527 0.000 0.000 0.332 302 F C -1.434 174.310 175.800 -0.094 0.000 1.189 302 F CA -0.508 57.425 58.000 -0.112 0.000 0.988 302 F CB 0.669 39.609 39.000 -0.100 0.000 1.258 302 F HN 0.230 nan 8.300 nan 0.000 0.471 303 I N 5.174 125.593 120.570 -0.252 0.000 2.474 303 I HA 0.671 4.841 4.170 -0.000 0.000 0.294 303 I C -0.183 175.827 176.117 -0.178 0.000 1.005 303 I CA -1.028 60.170 61.300 -0.170 0.000 1.113 303 I CB 1.940 39.747 38.000 -0.321 0.000 1.289 303 I HN 0.702 nan 8.210 nan 0.000 0.436 304 A N 6.132 128.960 122.820 0.014 0.000 2.310 304 A HA 0.554 4.874 4.320 -0.000 0.000 0.299 304 A C -0.394 177.282 177.584 0.155 0.000 1.147 304 A CA -0.617 51.456 52.037 0.059 0.000 0.818 304 A CB 0.491 19.555 19.000 0.108 0.000 1.096 304 A HN 0.698 nan 8.150 nan 0.000 0.495 305 K N 2.822 123.298 120.400 0.127 0.000 2.172 305 K HA 0.434 4.754 4.320 -0.000 0.000 0.276 305 K C -2.306 174.318 176.600 0.039 0.000 1.013 305 K CA -1.392 54.996 56.287 0.168 0.000 0.913 305 K CB 0.796 33.353 32.500 0.094 0.000 1.055 305 K HN 0.609 nan 8.250 nan 0.000 0.461 306 P HA 0.163 nan 4.420 nan 0.000 0.279 306 P C -1.109 176.189 177.300 -0.004 0.000 1.239 306 P CA -0.319 62.731 63.100 -0.082 0.000 0.789 306 P CB 0.383 32.017 31.700 -0.110 0.000 0.933 307 F N -0.591 119.344 119.950 -0.025 0.000 2.588 307 F HA 0.759 5.286 4.527 -0.000 0.000 0.314 307 F C -0.645 175.149 175.800 -0.010 0.000 1.069 307 F CA -1.907 56.083 58.000 -0.017 0.000 0.931 307 F CB 0.815 39.801 39.000 -0.024 0.000 1.260 307 F HN 0.409 nan 8.300 nan 0.000 0.465 308 A N 1.348 124.294 122.820 0.210 0.000 2.450 308 A HA 0.569 4.889 4.320 -0.000 0.000 0.255 308 A C 1.180 178.924 177.584 0.268 0.000 1.096 308 A CA 0.018 52.133 52.037 0.131 0.000 0.778 308 A CB 0.078 19.141 19.000 0.105 0.000 1.031 308 A HN 1.502 nan 8.150 nan 0.000 0.494 309 A N 2.042 124.955 122.820 0.155 0.000 1.972 309 A HA -0.168 4.152 4.320 -0.000 0.000 0.219 309 A C 1.633 179.320 177.584 0.171 0.000 1.169 309 A CA 2.239 54.402 52.037 0.210 0.000 0.635 309 A CB -0.593 18.468 19.000 0.103 0.000 0.810 309 A HN 0.909 nan 8.150 nan 0.000 0.446 310 D N -1.081 119.392 120.400 0.122 0.000 2.178 310 D HA -0.140 4.500 4.640 -0.000 0.000 0.202 310 D C 2.111 178.470 176.300 0.097 0.000 0.974 310 D CA 1.143 55.202 54.000 0.098 0.000 0.841 310 D CB -0.057 40.786 40.800 0.072 0.000 0.953 310 D HN 0.477 nan 8.370 nan 0.000 0.478 311 R N -0.174 120.392 120.500 0.110 0.000 2.066 311 R HA -0.130 4.210 4.340 -0.000 0.000 0.232 311 R C 2.177 178.507 176.300 0.049 0.000 1.131 311 R CA 1.025 57.174 56.100 0.081 0.000 0.955 311 R CB -0.437 29.915 30.300 0.087 0.000 0.851 311 R HN 0.246 nan 8.270 nan 0.000 0.432 312 L N 0.807 122.054 121.223 0.040 0.000 2.017 312 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 312 L C 2.160 179.030 176.870 -0.000 0.000 1.073 312 L CA 1.584 56.387 54.840 -0.062 0.000 0.745 312 L CB -0.467 41.527 42.059 -0.108 0.000 0.894 312 L HN 0.037 nan 8.230 nan 0.000 0.432 313 V N -0.451 119.504 119.914 0.069 0.000 2.295 313 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 313 V C 2.674 178.851 176.094 0.139 0.000 1.049 313 V CA 1.807 64.175 62.300 0.114 0.000 1.024 313 V CB -0.696 31.210 31.823 0.139 0.000 0.648 313 V HN 0.532 nan 8.190 nan 0.000 0.447 314 Q N -0.626 119.239 119.800 0.109 0.000 2.119 314 Q HA -0.159 4.181 4.340 -0.000 0.000 0.201 314 Q C 2.577 178.650 176.000 0.122 0.000 0.972 314 Q CA 1.864 57.731 55.803 0.107 0.000 0.847 314 Q CB -0.432 28.357 28.738 0.085 0.000 0.903 314 Q HN 0.606 nan 8.270 nan 0.000 0.433 315 S N 0.123 115.892 115.700 0.114 0.000 2.371 315 S HA -0.070 4.400 4.470 -0.000 0.000 0.224 315 S C 1.933 176.600 174.600 0.111 0.000 1.029 315 S CA 1.011 59.313 58.200 0.171 0.000 0.978 315 S CB -0.022 63.262 63.200 0.140 0.000 0.833 315 S HN 0.434 nan 8.310 nan 0.000 0.466 316 A N 1.734 124.575 122.820 0.036 0.000 1.877 316 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 316 A C 2.130 179.832 177.584 0.196 0.000 1.186 316 A CA 1.725 53.738 52.037 -0.039 0.000 0.620 316 A CB -0.757 18.080 19.000 -0.272 0.000 0.822 316 A HN 0.590 nan 8.150 nan 0.000 0.443 317 R N -0.448 120.249 120.500 0.329 0.000 2.096 317 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 317 R C 2.441 178.810 176.300 0.114 0.000 1.139 317 R CA 1.959 58.222 56.100 0.272 0.000 0.952 317 R CB -0.253 30.142 30.300 0.159 0.000 0.854 317 R HN 0.532 nan 8.270 nan 0.000 0.436 318 R N -0.471 120.084 120.500 0.092 0.000 2.075 318 R HA -0.047 4.293 4.340 -0.000 0.000 0.232 318 R C 2.355 178.635 176.300 -0.033 0.000 1.126 318 R CA 1.203 57.348 56.100 0.075 0.000 0.963 318 R CB -0.301 30.102 30.300 0.172 0.000 0.858 318 R HN 0.283 nan 8.270 nan 0.000 0.435 319 A N 1.210 123.865 122.820 -0.275 0.000 1.902 319 A HA -0.199 4.121 4.320 -0.000 0.000 0.217 319 A C 2.078 179.510 177.584 -0.253 0.000 1.181 319 A CA 1.335 52.970 52.037 -0.670 0.000 0.623 319 A CB -0.342 17.968 19.000 -1.150 0.000 0.818 319 A HN 0.237 nan 8.150 nan 0.000 0.443 320 E N 0.205 120.358 120.200 -0.078 0.000 2.107 320 E HA -0.164 4.186 4.350 -0.000 0.000 0.191 320 E C 1.650 178.233 176.600 -0.027 0.000 0.982 320 E CA 0.931 57.331 56.400 0.000 0.000 0.809 320 E CB -0.144 29.660 29.700 0.174 0.000 0.756 320 E HN 0.439 nan 8.360 nan 0.000 0.459 321 K N 0.947 121.334 120.400 -0.021 0.000 2.057 321 K HA -0.177 4.143 4.320 -0.000 0.000 0.207 321 K C 2.139 178.728 176.600 -0.018 0.000 1.049 321 K CA 1.182 57.456 56.287 -0.022 0.000 0.931 321 K CB -0.294 32.203 32.500 -0.006 0.000 0.714 321 K HN -0.038 nan 8.250 nan 0.000 0.440 322 K N 1.852 122.243 120.400 -0.015 0.000 2.025 322 K HA -0.155 4.165 4.320 -0.000 0.000 0.207 322 K C 2.101 178.693 176.600 -0.012 0.000 1.049 322 K CA 1.432 57.721 56.287 0.004 0.000 0.933 322 K CB -0.311 32.210 32.500 0.035 0.000 0.714 322 K HN -0.116 nan 8.250 nan 0.000 0.438 323 R N 0.977 121.454 120.500 -0.038 0.000 2.091 323 R HA -0.016 4.324 4.340 -0.000 0.000 0.238 323 R C 2.357 178.630 176.300 -0.045 0.000 1.136 323 R CA 1.929 58.004 56.100 -0.040 0.000 0.959 323 R CB -0.535 29.727 30.300 -0.063 0.000 0.856 323 R HN 0.344 nan 8.270 nan 0.000 0.437 324 R N -0.020 120.451 120.500 -0.050 0.000 2.081 324 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 324 R C 2.202 178.482 176.300 -0.033 0.000 1.131 324 R CA 1.785 57.854 56.100 -0.051 0.000 0.960 324 R CB -0.382 29.887 30.300 -0.052 0.000 0.856 324 R HN 0.297 nan 8.270 nan 0.000 0.436 325 L N 0.184 121.394 121.223 -0.021 0.000 2.012 325 L HA -0.215 4.125 4.340 -0.000 0.000 0.210 325 L C 2.492 179.357 176.870 -0.009 0.000 1.073 325 L CA 1.282 56.115 54.840 -0.011 0.000 0.748 325 L CB -0.544 41.514 42.059 -0.001 0.000 0.891 325 L HN 0.111 nan 8.230 nan 0.000 0.431 326 V N -0.555 119.355 119.914 -0.007 0.000 2.287 326 V HA -0.309 3.811 4.120 -0.000 0.000 0.248 326 V C 2.576 178.663 176.094 -0.011 0.000 1.053 326 V CA 1.645 63.943 62.300 -0.003 0.000 1.027 326 V CB -0.408 31.417 31.823 0.003 0.000 0.646 326 V HN 0.373 nan 8.190 nan 0.000 0.447 327 M N -0.560 119.026 119.600 -0.023 0.000 2.175 327 M HA -0.105 4.375 4.480 -0.000 0.000 0.264 327 M C 2.108 178.393 176.300 -0.025 0.000 1.063 327 M CA 1.369 56.651 55.300 -0.030 0.000 1.119 327 M CB -1.266 31.303 32.600 -0.052 0.000 1.377 327 M HN 0.455 nan 8.290 nan 0.000 0.415 328 E N -0.136 120.049 120.200 -0.025 0.000 2.150 328 E HA -0.148 4.202 4.350 -0.000 0.000 0.193 328 E C 1.889 178.481 176.600 -0.013 0.000 0.985 328 E CA 0.765 57.153 56.400 -0.020 0.000 0.814 328 E CB -0.255 29.433 29.700 -0.021 0.000 0.752 328 E HN 0.574 nan 8.360 nan 0.000 0.466 329 N N 1.167 119.861 118.700 -0.010 0.000 2.188 329 N HA -0.136 4.603 4.740 -0.000 0.000 0.184 329 N C 1.804 177.311 175.510 -0.005 0.000 1.018 329 N CA 0.634 53.681 53.050 -0.005 0.000 0.858 329 N CB 0.162 38.648 38.487 -0.002 0.000 0.989 329 N HN 0.097 nan 8.380 nan 0.000 0.426 330 R N 0.250 120.746 120.500 -0.007 0.000 2.096 330 R HA 0.003 4.343 4.340 -0.000 0.000 0.235 330 R C 2.366 178.662 176.300 -0.007 0.000 1.127 330 R CA 1.198 57.295 56.100 -0.006 0.000 0.968 330 R CB -0.211 30.085 30.300 -0.007 0.000 0.861 330 R HN 0.176 nan 8.270 nan 0.000 0.440 331 S N 1.281 116.975 115.700 -0.010 0.000 2.383 331 S HA -0.053 4.417 4.470 -0.000 0.000 0.227 331 S C 2.002 176.597 174.600 -0.007 0.000 1.026 331 S CA 0.929 59.123 58.200 -0.010 0.000 0.981 331 S CB -0.120 63.072 63.200 -0.013 0.000 0.818 331 S HN 0.202 nan 8.310 nan 0.000 0.472 332 L N 0.900 122.119 121.223 -0.007 0.000 2.056 332 L HA -0.053 4.287 4.340 -0.000 0.000 0.207 332 L C 2.713 179.581 176.870 -0.002 0.000 1.078 332 L CA 1.162 55.999 54.840 -0.004 0.000 0.749 332 L CB -0.378 41.679 42.059 -0.004 0.000 0.901 332 L HN 0.209 nan 8.230 nan 0.000 0.433 333 R N -0.612 119.887 120.500 -0.002 0.000 2.120 333 R HA -0.100 4.240 4.340 -0.000 0.000 0.234 333 R C 2.416 178.716 176.300 -0.000 0.000 1.123 333 R CA 0.754 56.854 56.100 0.000 0.000 0.975 333 R CB -0.181 30.119 30.300 0.001 0.000 0.866 333 R HN 0.247 nan 8.270 nan 0.000 0.446 334 R N 0.537 121.035 120.500 -0.002 0.000 2.075 334 R HA -0.001 4.339 4.340 -0.000 0.000 0.232 334 R C 2.162 178.462 176.300 -0.001 0.000 1.126 334 R CA 1.454 57.553 56.100 -0.003 0.000 0.963 334 R CB -0.936 29.361 30.300 -0.005 0.000 0.858 334 R HN 0.221 nan 8.270 nan 0.000 0.435 335 A N 1.158 123.977 122.820 -0.002 0.000 1.940 335 A HA -0.079 4.241 4.320 -0.000 0.000 0.219 335 A C 2.284 179.868 177.584 0.001 0.000 1.176 335 A CA 1.876 53.912 52.037 -0.001 0.000 0.631 335 A CB -0.580 18.419 19.000 -0.002 0.000 0.814 335 A HN 0.332 nan 8.150 nan 0.000 0.446 336 A N -0.606 122.214 122.820 0.001 0.000 2.121 336 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 336 A C 1.739 179.326 177.584 0.005 0.000 1.154 336 A CA 1.425 53.464 52.037 0.003 0.000 0.679 336 A CB -0.366 18.636 19.000 0.003 0.000 0.795 336 A HN 0.637 nan 8.150 nan 0.000 0.458 337 E N -0.480 119.723 120.200 0.005 0.000 2.478 337 E HA 0.175 4.524 4.350 -0.000 0.000 0.194 337 E C 2.031 178.635 176.600 0.008 0.000 1.045 337 E CA 0.367 56.772 56.400 0.007 0.000 0.868 337 E CB -0.079 29.624 29.700 0.005 0.000 0.885 337 E HN 0.621 nan 8.360 nan 0.000 0.505 338 A N 1.525 124.348 122.820 0.005 0.000 1.948 338 A HA -0.237 4.083 4.320 -0.000 0.000 0.220 338 A C 2.336 179.924 177.584 0.008 0.000 1.177 338 A CA 1.800 53.840 52.037 0.006 0.000 0.636 338 A CB -0.619 18.384 19.000 0.004 0.000 0.815 338 A HN 0.334 nan 8.150 nan 0.000 0.449 339 A N -0.584 122.240 122.820 0.008 0.000 1.841 339 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 339 A C 2.458 180.049 177.584 0.012 0.000 1.199 339 A CA 2.195 54.238 52.037 0.009 0.000 0.621 339 A CB -1.205 17.800 19.000 0.008 0.000 0.835 339 A HN 0.473 nan 8.150 nan 0.000 0.445 340 S N 0.199 115.908 115.700 0.014 0.000 2.374 340 S HA -0.248 4.222 4.470 -0.000 0.000 0.227 340 S C 1.941 176.554 174.600 0.022 0.000 1.037 340 S CA 1.849 60.061 58.200 0.020 0.000 1.024 340 S CB -0.514 62.700 63.200 0.024 0.000 0.861 340 S HN 0.845 nan 8.310 nan 0.000 0.456 341 E N 0.986 121.197 120.200 0.018 0.000 2.047 341 E HA -0.068 4.282 4.350 -0.000 0.000 0.191 341 E C 2.252 178.862 176.600 0.017 0.000 0.987 341 E CA 1.194 57.605 56.400 0.018 0.000 0.799 341 E CB -0.831 28.876 29.700 0.012 0.000 0.752 341 E HN 0.462 nan 8.360 nan 0.000 0.449 342 G N 1.402 110.210 108.800 0.013 0.000 2.443 342 G HA2 -0.168 3.791 3.960 -0.000 0.000 0.219 342 G HA3 -0.168 3.791 3.960 -0.000 0.000 0.219 342 G C 1.588 176.496 174.900 0.014 0.000 1.131 342 G CA 0.529 45.636 45.100 0.012 0.000 0.775 342 G HN 0.173 nan 8.290 nan 0.000 0.547 343 L N -0.907 120.325 121.223 0.016 0.000 2.478 343 L HA 0.159 4.498 4.340 -0.000 0.000 0.223 343 L C 1.487 178.370 176.870 0.021 0.000 1.140 343 L CA 0.580 55.431 54.840 0.017 0.000 0.842 343 L CB 0.071 42.140 42.059 0.016 0.000 0.953 343 L HN 0.189 nan 8.230 nan 0.000 0.452 344 K N -2.112 118.302 120.400 0.024 0.000 3.467 344 K HA -0.246 4.074 4.320 -0.000 0.000 0.309 344 K C 1.103 177.728 176.600 0.041 0.000 1.350 344 K CA 0.537 56.843 56.287 0.030 0.000 0.934 344 K CB -1.668 30.849 32.500 0.028 0.000 1.312 344 K HN 0.127 nan 8.250 nan 0.000 0.461 345 L N 0.779 122.025 121.223 0.039 0.000 2.056 345 L HA -0.057 4.283 4.340 -0.000 0.000 0.207 345 L C 2.367 179.274 176.870 0.063 0.000 1.078 345 L CA 2.390 57.257 54.840 0.046 0.000 0.749 345 L CB -0.422 41.657 42.059 0.034 0.000 0.901 345 L HN 0.310 nan 8.230 nan 0.000 0.433 346 A N -0.444 122.411 122.820 0.057 0.000 1.858 346 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 346 A C 2.465 180.098 177.584 0.082 0.000 1.190 346 A CA 1.985 54.063 52.037 0.070 0.000 0.617 346 A CB -1.280 17.746 19.000 0.044 0.000 0.827 346 A HN 0.549 nan 8.150 nan 0.000 0.443 347 A N -0.243 122.616 122.820 0.065 0.000 1.908 347 A HA 0.122 4.442 4.320 -0.000 0.000 0.218 347 A C 2.475 180.122 177.584 0.105 0.000 1.181 347 A CA 2.260 54.339 52.037 0.070 0.000 0.627 347 A CB -0.999 18.030 19.000 0.049 0.000 0.818 347 A HN 1.140 nan 8.150 nan 0.000 0.445 348 A N -0.979 121.906 122.820 0.109 0.000 2.014 348 A HA 0.157 4.477 4.320 -0.000 0.000 0.218 348 A C 1.958 179.677 177.584 0.224 0.000 1.163 348 A CA 1.195 53.323 52.037 0.152 0.000 0.652 348 A CB -0.362 18.709 19.000 0.120 0.000 0.808 348 A HN 0.457 nan 8.150 nan 0.000 0.449 349 L N -1.285 120.046 121.223 0.180 0.000 2.567 349 L HA 0.045 4.385 4.340 -0.000 0.000 0.225 349 L C 2.113 179.077 176.870 0.156 0.000 1.119 349 L CA 0.318 55.276 54.840 0.197 0.000 0.871 349 L CB -0.148 41.985 42.059 0.123 0.000 1.036 349 L HN 0.503 nan 8.230 nan 0.000 0.459 350 E N 0.654 120.963 120.200 0.182 0.000 2.068 350 E HA -0.319 4.031 4.350 -0.000 0.000 0.207 350 E C 1.987 178.681 176.600 0.156 0.000 1.032 350 E CA 2.052 58.571 56.400 0.197 0.000 0.839 350 E CB -0.066 29.713 29.700 0.131 0.000 0.758 350 E HN 0.618 nan 8.360 nan 0.000 0.457 351 H N -1.140 117.934 119.070 0.007 0.000 2.541 351 H HA -0.114 4.442 4.556 -0.000 0.000 0.289 351 H C 1.024 176.279 175.328 -0.122 0.000 1.054 351 H CA 1.255 57.255 56.048 -0.080 0.000 1.250 351 H CB -0.383 29.278 29.762 -0.168 0.000 1.369 351 H HN 0.375 nan 8.280 nan 0.000 0.578 352 H N 0.423 119.235 119.070 -0.429 0.000 2.547 352 H HA 0.107 4.663 4.556 -0.000 0.000 0.266 352 H C 0.341 175.512 175.328 -0.262 0.000 0.988 352 H CA 0.090 55.914 56.048 -0.373 0.000 1.147 352 H CB 0.228 29.730 29.762 -0.434 0.000 1.365 352 H HN 0.517 nan 8.280 nan 0.000 0.589 353 H N 0.000 119.068 119.070 -0.003 0.000 2.539 353 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 353 H CA 0.000 56.053 56.048 0.009 0.000 1.023 353 H CB 0.000 29.766 29.762 0.007 0.000 1.292 353 H HN 0.000 nan 8.280 nan 0.000 0.496