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 2qq2_1_A DATA FIRST_RESID 208 DATA SEQUENCE PEPNTVSYSQ SSLIHLVGPS DCTLHGFVHG GVTMKLMDEV AGIVAARHCK DATA SEQUENCE TNIVTASVDA INFHDKIRKG CVITISGRMT FTSNKSMEIE VLVDADPVVX DATA SEQUENCE XSQKRYRAAS AFFTYVSLSQ EGRSLPVPQL VPETEDEKKR FEEGKGRYLQ DATA SEQUENCE MKAKRQGH 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 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P C 0.000 177.385 177.300 0.142 0.000 1.155 208 P CA 0.000 63.158 63.100 0.097 0.000 0.800 208 P CB 0.000 31.761 31.700 0.102 0.000 0.726 209 E N 3.520 123.764 120.200 0.074 0.000 2.413 209 E HA 0.136 4.485 4.350 -0.002 0.000 0.263 209 E C -1.983 174.568 176.600 -0.081 0.000 1.015 209 E CA -1.126 55.277 56.400 0.005 0.000 0.916 209 E CB 0.163 29.851 29.700 -0.021 0.000 0.947 209 E HN 0.275 nan 8.360 nan 0.000 0.440 210 P HA -0.003 nan 4.420 nan 0.000 0.269 210 P C -0.076 176.944 177.300 -0.466 0.000 1.215 210 P CA -0.078 62.521 63.100 -0.834 0.000 0.780 210 P CB 0.470 31.746 31.700 -0.707 0.000 0.898 211 N N -3.152 115.263 118.700 -0.476 0.000 2.965 211 N HA -0.129 4.610 4.740 -0.002 0.000 0.232 211 N C 0.244 175.782 175.510 0.046 0.000 0.913 211 N CA 1.460 54.414 53.050 -0.160 0.000 0.981 211 N CB -2.168 36.221 38.487 -0.162 0.000 1.077 211 N HN 0.511 nan 8.380 nan 0.000 0.589 212 T N -0.546 114.035 114.554 0.045 0.000 2.912 212 T HA 0.512 4.861 4.350 -0.002 0.000 0.280 212 T C 1.849 176.651 174.700 0.170 0.000 0.989 212 T CA -0.014 62.146 62.100 0.100 0.000 0.995 212 T CB 1.609 70.521 68.868 0.073 0.000 1.077 212 T HN 0.065 nan 8.240 nan 0.000 0.531 213 V N 1.576 121.571 119.914 0.135 0.000 2.427 213 V HA -0.013 4.106 4.120 -0.002 0.000 0.248 213 V C 2.247 178.418 176.094 0.130 0.000 1.051 213 V CA 2.118 64.498 62.300 0.133 0.000 1.048 213 V CB -1.116 30.771 31.823 0.108 0.000 0.666 213 V HN 0.793 nan 8.190 nan 0.000 0.456 214 S N -0.310 115.460 115.700 0.117 0.000 2.419 214 S HA -0.179 4.290 4.470 -0.002 0.000 0.235 214 S C 1.683 176.350 174.600 0.112 0.000 1.019 214 S CA 1.928 60.184 58.200 0.094 0.000 0.982 214 S CB -0.705 62.542 63.200 0.079 0.000 0.789 214 S HN 0.863 nan 8.310 nan 0.000 0.490 215 Y N 2.704 123.025 120.300 0.036 0.000 2.224 215 Y HA -0.168 4.381 4.550 -0.002 0.000 0.289 215 Y C 2.407 178.325 175.900 0.030 0.000 1.146 215 Y CA 1.497 59.614 58.100 0.028 0.000 1.182 215 Y CB -0.134 38.343 38.460 0.028 0.000 0.983 215 Y HN 0.363 nan 8.280 nan 0.000 0.524 216 S N -1.208 114.575 115.700 0.138 0.000 2.540 216 S HA 0.097 4.566 4.470 -0.002 0.000 0.222 216 S C 0.623 175.226 174.600 0.005 0.000 1.008 216 S CA -0.518 57.718 58.200 0.059 0.000 0.939 216 S CB -0.346 62.979 63.200 0.210 0.000 0.865 216 S HN 0.466 nan 8.310 nan 0.000 0.499 217 Q N 1.845 121.657 119.800 0.019 0.000 2.308 217 Q HA 0.228 4.567 4.340 -0.002 0.000 0.313 217 Q C -1.018 174.965 176.000 -0.027 0.000 1.075 217 Q CA 0.500 56.305 55.803 0.005 0.000 0.995 217 Q CB 0.195 28.942 28.738 0.016 0.000 1.107 217 Q HN 0.418 nan 8.270 nan 0.000 0.380 218 S N 1.969 117.650 115.700 -0.032 0.000 2.540 218 S HA 0.612 5.080 4.470 -0.002 0.000 0.275 218 S C -1.448 173.128 174.600 -0.040 0.000 1.123 218 S CA -0.693 57.479 58.200 -0.046 0.000 0.907 218 S CB 1.935 65.097 63.200 -0.063 0.000 1.081 218 S HN 0.748 nan 8.310 nan 0.000 0.476 219 S N 2.012 117.690 115.700 -0.036 0.000 2.697 219 S HA 0.909 5.378 4.470 -0.002 0.000 0.289 219 S C -1.435 173.150 174.600 -0.025 0.000 1.149 219 S CA -0.774 57.408 58.200 -0.030 0.000 0.850 219 S CB 1.510 64.698 63.200 -0.021 0.000 1.151 219 S HN 0.695 nan 8.310 nan 0.000 0.491 220 L N 0.835 122.048 121.223 -0.016 0.000 2.482 220 L HA 0.675 5.013 4.340 -0.002 0.000 0.263 220 L C -1.904 174.977 176.870 0.019 0.000 0.957 220 L CA -0.791 54.047 54.840 -0.002 0.000 0.836 220 L CB 1.704 43.756 42.059 -0.012 0.000 1.324 220 L HN 0.825 nan 8.230 nan 0.000 0.406 221 I N 2.708 123.300 120.570 0.036 0.000 2.466 221 I HA 0.385 4.554 4.170 -0.002 0.000 0.289 221 I C -1.320 174.854 176.117 0.095 0.000 1.026 221 I CA -0.674 60.654 61.300 0.047 0.000 1.078 221 I CB 1.927 39.937 38.000 0.016 0.000 1.249 221 I HN 0.607 nan 8.210 nan 0.000 0.429 222 H N 5.666 124.733 119.070 -0.005 0.000 2.667 222 H HA 0.515 5.070 4.556 -0.002 0.000 0.353 222 H C -1.616 173.716 175.328 0.006 0.000 1.072 222 H CA -0.697 55.353 56.048 0.003 0.000 1.214 222 H CB 2.020 31.788 29.762 0.010 0.000 1.600 222 H HN 0.518 nan 8.280 nan 0.000 0.527 223 L N 6.350 127.242 121.223 -0.551 0.000 2.261 223 L HA 0.336 4.675 4.340 -0.002 0.000 0.289 223 L C -0.878 175.739 176.870 -0.423 0.000 1.059 223 L CA -0.405 54.228 54.840 -0.344 0.000 0.816 223 L CB 0.528 42.450 42.059 -0.228 0.000 1.191 223 L HN 0.567 nan 8.230 nan 0.000 0.431 224 V N 6.620 126.486 119.914 -0.080 0.000 2.452 224 V HA 0.231 4.350 4.120 -0.002 0.000 0.286 224 V C 1.218 177.317 176.094 0.008 0.000 0.995 224 V CA 0.760 63.101 62.300 0.068 0.000 1.116 224 V CB -0.447 31.441 31.823 0.109 0.000 0.954 224 V HN 0.962 nan 8.190 nan 0.000 0.473 225 G N 6.387 115.211 108.800 0.040 0.000 2.613 225 G HA2 0.544 4.503 3.960 -0.002 0.000 0.303 225 G HA3 0.544 4.503 3.960 -0.002 0.000 0.303 225 G C -1.494 173.429 174.900 0.040 0.000 1.312 225 G CA -0.827 44.285 45.100 0.019 0.000 1.036 225 G HN 0.526 nan 8.290 nan 0.000 0.513 226 P HA -0.038 nan 4.420 nan 0.000 0.222 226 P C 1.704 179.024 177.300 0.033 0.000 1.153 226 P CA 1.351 64.459 63.100 0.015 0.000 0.798 226 P CB 0.244 31.945 31.700 0.002 0.000 0.796 227 S N -1.373 114.359 115.700 0.053 0.000 2.607 227 S HA -0.010 4.458 4.470 -0.002 0.000 0.224 227 S C 1.193 175.859 174.600 0.109 0.000 0.969 227 S CA 0.374 58.617 58.200 0.072 0.000 0.927 227 S CB -0.872 62.367 63.200 0.065 0.000 0.772 227 S HN -0.036 nan 8.310 nan 0.000 0.533 228 D N 0.596 121.063 120.400 0.110 0.000 2.339 228 D HA 0.266 4.905 4.640 -0.002 0.000 0.217 228 D C 0.039 176.388 176.300 0.083 0.000 1.050 228 D CA 0.045 54.127 54.000 0.138 0.000 0.856 228 D CB 0.291 41.188 40.800 0.160 0.000 0.922 228 D HN 0.384 nan 8.370 nan 0.000 0.518 229 C N -0.468 118.838 119.300 0.009 0.000 2.562 229 C HA 0.520 4.979 4.460 -0.002 0.000 0.332 229 C C 0.928 175.756 174.990 -0.271 0.000 1.201 229 C CA -0.686 58.249 59.018 -0.138 0.000 1.803 229 C CB 2.070 29.764 27.740 -0.077 0.000 2.328 229 C HN 0.072 nan 8.230 nan 0.000 0.500 230 T N -0.073 114.263 114.554 -0.364 0.000 2.770 230 T HA 0.207 4.556 4.350 -0.002 0.000 0.281 230 T C 1.004 175.628 174.700 -0.128 0.000 0.981 230 T CA -0.250 61.687 62.100 -0.272 0.000 0.955 230 T CB 0.297 69.075 68.868 -0.150 0.000 1.060 230 T HN 0.521 nan 8.240 nan 0.000 0.531 231 L N 0.735 121.889 121.223 -0.116 0.000 2.217 231 L HA 0.129 4.467 4.340 -0.002 0.000 0.211 231 L C 0.904 177.553 176.870 -0.369 0.000 1.107 231 L CA 1.647 56.345 54.840 -0.236 0.000 0.783 231 L CB -0.663 41.222 42.059 -0.290 0.000 0.919 231 L HN 0.657 nan 8.230 nan 0.000 0.442 232 H N -2.533 116.449 119.070 -0.147 0.000 2.423 232 H HA 0.377 4.932 4.556 -0.002 0.000 0.309 232 H C 1.328 176.390 175.328 -0.444 0.000 1.584 232 H CA 0.194 56.082 56.048 -0.266 0.000 1.504 232 H CB -0.188 29.433 29.762 -0.236 0.000 1.740 232 H HN -0.080 nan 8.280 nan 0.000 0.744 233 G N -0.700 107.688 108.800 -0.687 0.000 2.956 233 G HA2 0.050 4.009 3.960 -0.002 0.000 0.207 233 G HA3 0.050 4.009 3.960 -0.002 0.000 0.207 233 G C -0.417 174.186 174.900 -0.494 0.000 1.162 233 G CA -0.005 44.712 45.100 -0.638 0.000 0.796 233 G HN 0.229 nan 8.290 nan 0.000 0.527 234 F N -0.507 119.435 119.950 -0.014 0.000 2.470 234 F HA 0.468 4.994 4.527 -0.002 0.000 0.329 234 F C 0.269 176.002 175.800 -0.112 0.000 1.072 234 F CA -1.441 56.534 58.000 -0.042 0.000 0.989 234 F CB 1.895 40.871 39.000 -0.041 0.000 1.193 234 F HN -0.317 nan 8.300 nan 0.000 0.481 235 V N 1.688 121.686 119.914 0.140 0.000 2.521 235 V HA -0.005 4.113 4.120 -0.002 0.000 0.286 235 V C -0.017 176.061 176.094 -0.027 0.000 1.034 235 V CA -0.471 61.846 62.300 0.029 0.000 1.045 235 V CB -0.374 31.503 31.823 0.090 0.000 0.974 235 V HN 0.631 nan 8.190 nan 0.000 0.480 236 H N 3.219 122.313 119.070 0.040 0.000 3.094 236 H HA 0.049 4.604 4.556 -0.002 0.000 0.320 236 H C 1.454 176.741 175.328 -0.068 0.000 1.000 236 H CA 0.821 56.861 56.048 -0.014 0.000 1.413 236 H CB 0.648 30.411 29.762 0.002 0.000 1.405 236 H HN 0.845 nan 8.280 nan 0.000 0.586 237 G N 2.864 111.629 108.800 -0.059 0.000 2.442 237 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.219 237 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.219 237 G C 1.931 176.856 174.900 0.042 0.000 1.141 237 G CA 0.622 45.578 45.100 -0.239 0.000 0.763 237 G HN 0.764 nan 8.290 nan 0.000 0.554 238 G N 0.436 109.271 108.800 0.059 0.000 2.469 238 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.219 238 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.219 238 G C 1.766 176.717 174.900 0.086 0.000 1.150 238 G CA 1.298 46.440 45.100 0.071 0.000 0.763 238 G HN 0.348 nan 8.290 nan 0.000 0.561 239 V N 0.897 120.870 119.914 0.099 0.000 2.270 239 V HA -0.171 3.948 4.120 -0.002 0.000 0.245 239 V C 3.180 179.314 176.094 0.066 0.000 1.043 239 V CA 2.393 64.734 62.300 0.070 0.000 1.014 239 V CB -0.991 30.883 31.823 0.085 0.000 0.645 239 V HN 0.424 nan 8.190 nan 0.000 0.447 240 T N -0.034 114.591 114.554 0.119 0.000 2.720 240 T HA -0.270 4.079 4.350 -0.002 0.000 0.268 240 T C 1.880 176.693 174.700 0.187 0.000 1.037 240 T CA 2.008 64.209 62.100 0.167 0.000 1.144 240 T CB -0.340 68.713 68.868 0.310 0.000 0.864 240 T HN 0.306 nan 8.240 nan 0.000 0.444 241 M N 0.585 120.327 119.600 0.237 0.000 2.117 241 M HA -0.084 4.395 4.480 -0.002 0.000 0.262 241 M C 2.436 178.844 176.300 0.180 0.000 1.065 241 M CA 1.525 56.968 55.300 0.239 0.000 1.114 241 M CB -0.299 32.444 32.600 0.239 0.000 1.361 241 M HN 0.093 nan 8.290 nan 0.000 0.408 242 K N 0.733 121.199 120.400 0.111 0.000 2.097 242 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 242 K C 1.759 178.370 176.600 0.019 0.000 1.049 242 K CA 1.162 57.487 56.287 0.065 0.000 0.933 242 K CB -0.059 32.461 32.500 0.034 0.000 0.717 242 K HN 0.307 nan 8.250 nan 0.000 0.442 243 L N 0.276 121.498 121.223 -0.003 0.000 2.072 243 L HA -0.149 4.190 4.340 -0.002 0.000 0.205 243 L C 2.536 179.372 176.870 -0.057 0.000 1.079 243 L CA 1.055 55.865 54.840 -0.050 0.000 0.752 243 L CB -0.235 41.776 42.059 -0.079 0.000 0.906 243 L HN 0.284 nan 8.230 nan 0.000 0.436 244 M N -0.442 119.149 119.600 -0.016 0.000 2.108 244 M HA -0.275 4.203 4.480 -0.002 0.000 0.261 244 M C 1.889 177.955 176.300 -0.390 0.000 1.066 244 M CA 2.096 57.346 55.300 -0.083 0.000 1.107 244 M CB -0.506 32.180 32.600 0.143 0.000 1.356 244 M HN 0.196 nan 8.290 nan 0.000 0.406 245 D N 0.123 120.373 120.400 -0.250 0.000 2.117 245 D HA -0.165 4.474 4.640 -0.002 0.000 0.197 245 D C 1.749 177.921 176.300 -0.214 0.000 0.987 245 D CA 1.387 55.186 54.000 -0.335 0.000 0.829 245 D CB 0.114 40.957 40.800 0.072 0.000 0.961 245 D HN 0.351 nan 8.370 nan 0.000 0.460 246 E N -0.680 119.445 120.200 -0.124 0.000 2.077 246 E HA -0.141 4.208 4.350 -0.002 0.000 0.193 246 E C 2.245 178.760 176.600 -0.143 0.000 0.989 246 E CA 0.939 57.282 56.400 -0.095 0.000 0.800 246 E CB 0.118 29.780 29.700 -0.063 0.000 0.746 246 E HN 0.159 nan 8.360 nan 0.000 0.452 247 V N 1.078 120.888 119.914 -0.172 0.000 2.295 247 V HA -0.282 3.837 4.120 -0.002 0.000 0.246 247 V C 2.294 178.252 176.094 -0.226 0.000 1.049 247 V CA 1.813 64.013 62.300 -0.168 0.000 1.024 247 V CB -0.776 30.965 31.823 -0.136 0.000 0.648 247 V HN 0.350 nan 8.190 nan 0.000 0.447 248 A N 0.674 123.286 122.820 -0.345 0.000 1.892 248 A HA -0.175 4.144 4.320 -0.002 0.000 0.218 248 A C 2.438 179.711 177.584 -0.518 0.000 1.188 248 A CA 2.200 54.013 52.037 -0.373 0.000 0.631 248 A CB -1.386 17.310 19.000 -0.507 0.000 0.822 248 A HN 0.551 nan 8.150 nan 0.000 0.447 249 G N -0.331 108.179 108.800 -0.484 0.000 2.442 249 G HA2 -0.193 3.766 3.960 -0.002 0.000 0.219 249 G HA3 -0.193 3.766 3.960 -0.002 0.000 0.219 249 G C 1.521 176.218 174.900 -0.339 0.000 1.141 249 G CA 1.175 45.954 45.100 -0.534 0.000 0.763 249 G HN 0.494 nan 8.290 nan 0.000 0.554 250 I N 0.063 120.498 120.570 -0.225 0.000 2.233 250 I HA -0.119 4.050 4.170 -0.002 0.000 0.243 250 I C 2.787 178.821 176.117 -0.138 0.000 1.093 250 I CA 0.330 61.542 61.300 -0.147 0.000 1.380 250 I CB -0.205 37.729 38.000 -0.109 0.000 1.067 250 I HN 0.023 nan 8.210 nan 0.000 0.413 251 V N 1.174 120.995 119.914 -0.154 0.000 2.231 251 V HA -0.389 3.730 4.120 -0.002 0.000 0.248 251 V C 2.750 178.792 176.094 -0.087 0.000 1.054 251 V CA 2.240 64.479 62.300 -0.102 0.000 1.015 251 V CB -1.213 30.556 31.823 -0.091 0.000 0.638 251 V HN 0.532 nan 8.190 nan 0.000 0.444 252 A N -0.062 122.628 122.820 -0.217 0.000 1.903 252 A HA -0.252 4.067 4.320 -0.002 0.000 0.219 252 A C 2.428 179.980 177.584 -0.053 0.000 1.191 252 A CA 2.796 54.723 52.037 -0.183 0.000 0.638 252 A CB -1.015 17.697 19.000 -0.480 0.000 0.823 252 A HN 0.661 nan 8.150 nan 0.000 0.451 253 A N -0.674 122.088 122.820 -0.096 0.000 1.902 253 A HA -0.162 4.157 4.320 -0.002 0.000 0.217 253 A C 2.228 179.824 177.584 0.020 0.000 1.181 253 A CA 1.464 53.482 52.037 -0.032 0.000 0.623 253 A CB -0.486 18.484 19.000 -0.051 0.000 0.818 253 A HN 0.486 nan 8.150 nan 0.000 0.443 254 R N -1.107 119.404 120.500 0.019 0.000 2.091 254 R HA -0.197 4.142 4.340 -0.002 0.000 0.238 254 R C 2.148 178.571 176.300 0.206 0.000 1.136 254 R CA 1.987 58.123 56.100 0.060 0.000 0.959 254 R CB -0.923 29.369 30.300 -0.013 0.000 0.856 254 R HN 0.865 nan 8.270 nan 0.000 0.437 255 H N -0.501 118.634 119.070 0.109 0.000 2.395 255 H HA -0.014 4.541 4.556 -0.002 0.000 0.299 255 H C 1.832 177.195 175.328 0.059 0.000 1.070 255 H CA 1.701 57.823 56.048 0.124 0.000 1.356 255 H CB 0.092 29.896 29.762 0.071 0.000 1.401 255 H HN 0.107 nan 8.280 nan 0.000 0.524 256 C N 0.853 120.221 119.300 0.115 0.000 2.512 256 C HA 0.106 4.565 4.460 -0.002 0.000 0.276 256 C C 0.708 175.705 174.990 0.011 0.000 1.368 256 C CA 0.298 59.348 59.018 0.053 0.000 1.755 256 C CB -0.260 27.534 27.740 0.089 0.000 2.008 256 C HN 0.654 nan 8.230 nan 0.000 0.511 257 K N 0.848 121.265 120.400 0.028 0.000 3.071 257 K HA -0.219 4.100 4.320 -0.002 0.000 0.262 257 K C 0.023 176.632 176.600 0.016 0.000 0.977 257 K CA 1.014 57.314 56.287 0.023 0.000 0.721 257 K CB -2.068 30.442 32.500 0.016 0.000 1.293 257 K HN 0.618 nan 8.250 nan 0.000 0.475 258 T N -0.706 113.861 114.554 0.022 0.000 2.754 258 T HA 0.296 4.645 4.350 -0.002 0.000 0.296 258 T C -1.340 173.378 174.700 0.029 0.000 1.205 258 T CA -0.761 61.353 62.100 0.024 0.000 1.009 258 T CB 1.644 70.529 68.868 0.028 0.000 1.368 258 T HN 0.272 nan 8.240 nan 0.000 0.509 259 N N 0.982 119.702 118.700 0.033 0.000 2.492 259 N HA 0.405 5.144 4.740 -0.002 0.000 0.262 259 N C -0.504 175.044 175.510 0.064 0.000 1.202 259 N CA 0.054 53.129 53.050 0.042 0.000 0.926 259 N CB -0.261 38.250 38.487 0.040 0.000 1.078 259 N HN 0.594 nan 8.380 nan 0.000 0.454 260 I N 0.203 120.823 120.570 0.083 0.000 2.828 260 I HA 0.697 4.866 4.170 -0.002 0.000 0.302 260 I C -0.646 175.599 176.117 0.214 0.000 1.101 260 I CA -1.294 60.094 61.300 0.146 0.000 1.031 260 I CB 1.907 39.975 38.000 0.113 0.000 1.231 260 I HN 0.222 nan 8.210 nan 0.000 0.427 261 V N -0.313 119.762 119.914 0.268 0.000 3.007 261 V HA 0.656 4.775 4.120 -0.002 0.000 0.311 261 V C -0.054 176.075 176.094 0.060 0.000 1.120 261 V CA -0.581 61.839 62.300 0.200 0.000 0.980 261 V CB 1.419 33.295 31.823 0.088 0.000 1.033 261 V HN 0.859 nan 8.190 nan 0.000 0.429 262 T N 2.637 117.065 114.554 -0.210 0.000 2.870 262 T HA 0.542 4.891 4.350 -0.002 0.000 0.300 262 T C 1.074 175.634 174.700 -0.232 0.000 0.989 262 T CA 0.482 62.230 62.100 -0.588 0.000 1.139 262 T CB 1.418 70.066 68.868 -0.368 0.000 0.920 262 T HN 1.293 nan 8.240 nan 0.000 0.537 263 A N 3.196 125.894 122.820 -0.203 0.000 1.944 263 A HA 0.481 4.800 4.320 -0.002 0.000 0.207 263 A C 1.143 178.680 177.584 -0.079 0.000 1.265 263 A CA 0.423 52.412 52.037 -0.080 0.000 0.712 263 A CB 0.105 19.092 19.000 -0.022 0.000 0.915 263 A HN 0.921 nan 8.150 nan 0.000 0.470 264 S N -2.055 113.586 115.700 -0.099 0.000 2.565 264 S HA 0.621 5.090 4.470 -0.002 0.000 0.269 264 S C -1.382 173.125 174.600 -0.154 0.000 1.153 264 S CA -0.496 57.644 58.200 -0.099 0.000 0.835 264 S CB 1.472 64.635 63.200 -0.062 0.000 1.122 264 S HN 0.605 nan 8.310 nan 0.000 0.462 265 V N 1.452 121.236 119.914 -0.217 0.000 2.638 265 V HA 0.718 4.837 4.120 -0.002 0.000 0.306 265 V C -1.276 174.666 176.094 -0.255 0.000 1.052 265 V CA -0.433 61.620 62.300 -0.412 0.000 0.885 265 V CB 1.740 33.172 31.823 -0.651 0.000 0.999 265 V HN 1.000 nan 8.190 nan 0.000 0.424 266 D N 2.861 123.144 120.400 -0.194 0.000 2.780 266 D HA 0.716 5.355 4.640 -0.002 0.000 0.242 266 D C 0.066 176.331 176.300 -0.058 0.000 1.135 266 D CA 0.502 54.446 54.000 -0.094 0.000 0.859 266 D CB 2.046 42.824 40.800 -0.036 0.000 1.530 266 D HN 1.198 nan 8.370 nan 0.000 0.493 267 A N 3.168 125.949 122.820 -0.063 0.000 2.301 267 A HA -0.183 4.136 4.320 -0.002 0.000 0.283 267 A C -0.231 177.261 177.584 -0.154 0.000 1.419 267 A CA 0.368 52.369 52.037 -0.059 0.000 0.730 267 A CB -2.158 16.865 19.000 0.039 0.000 1.161 267 A HN 0.483 nan 8.150 nan 0.000 0.356 268 I N 2.271 122.719 120.570 -0.204 0.000 2.337 268 I HA 0.201 4.370 4.170 -0.002 0.000 0.291 268 I C 0.254 176.128 176.117 -0.404 0.000 1.046 268 I CA -0.314 60.788 61.300 -0.331 0.000 1.324 268 I CB 0.759 38.568 38.000 -0.317 0.000 1.409 268 I HN 0.494 nan 8.210 nan 0.000 0.494 269 N N 6.845 125.235 118.700 -0.518 0.000 2.392 269 N HA 0.376 5.115 4.740 -0.002 0.000 0.283 269 N C -1.079 173.922 175.510 -0.849 0.000 1.003 269 N CA -0.437 52.273 53.050 -0.567 0.000 0.892 269 N CB 1.812 40.013 38.487 -0.476 0.000 1.193 269 N HN 0.287 nan 8.380 nan 0.000 0.487 270 F N 2.290 122.048 119.950 -0.321 0.000 2.313 270 F HA 0.259 4.784 4.527 -0.003 0.000 0.369 270 F C 1.814 177.473 175.800 -0.234 0.000 1.109 270 F CA -0.609 57.252 58.000 -0.232 0.000 1.132 270 F CB 0.612 39.551 39.000 -0.102 0.000 1.291 270 F HN 0.461 nan 8.300 nan 0.000 0.496 271 H N 0.230 119.373 119.070 0.122 0.000 2.502 271 H HA 0.081 4.636 4.556 -0.001 0.000 0.283 271 H C 0.139 175.524 175.328 0.095 0.000 1.015 271 H CA 0.752 56.852 56.048 0.087 0.000 1.298 271 H CB 0.411 30.214 29.762 0.069 0.000 1.411 271 H HN 0.440 nan 8.280 nan 0.000 0.556 272 D N -0.308 120.233 120.400 0.234 0.000 2.742 272 D HA 0.134 4.773 4.640 -0.002 0.000 0.262 272 D C -0.883 175.500 176.300 0.139 0.000 1.240 272 D CA -0.634 53.450 54.000 0.139 0.000 0.752 272 D CB 1.821 42.698 40.800 0.129 0.000 1.290 272 D HN -0.071 nan 8.370 nan 0.000 0.420 273 K N 0.744 121.131 120.400 -0.021 0.000 2.258 273 K HA 0.531 4.849 4.320 -0.002 0.000 0.264 273 K C -0.084 176.599 176.600 0.139 0.000 1.007 273 K CA -0.084 56.147 56.287 -0.093 0.000 0.941 273 K CB 0.869 33.067 32.500 -0.504 0.000 0.966 273 K HN 0.253 nan 8.250 nan 0.000 0.480 274 I N 2.357 123.028 120.570 0.168 0.000 2.406 274 I HA 0.315 4.484 4.170 -0.002 0.000 0.290 274 I C 0.125 176.424 176.117 0.305 0.000 0.999 274 I CA -1.116 60.336 61.300 0.253 0.000 1.124 274 I CB 1.428 39.539 38.000 0.186 0.000 1.289 274 I HN 0.335 nan 8.210 nan 0.000 0.441 275 R N 4.104 124.781 120.500 0.294 0.000 2.528 275 R HA 0.394 4.732 4.340 -0.002 0.000 0.271 275 R C -0.188 176.191 176.300 0.131 0.000 1.056 275 R CA -0.960 55.286 56.100 0.243 0.000 1.117 275 R CB 0.702 31.125 30.300 0.205 0.000 1.085 275 R HN 0.490 nan 8.270 nan 0.000 0.530 276 K N 0.287 120.724 120.400 0.061 0.000 2.511 276 K HA -0.014 4.305 4.320 -0.002 0.000 0.280 276 K C 0.666 177.288 176.600 0.037 0.000 1.008 276 K CA 1.472 57.776 56.287 0.029 0.000 1.050 276 K CB 0.133 32.625 32.500 -0.014 0.000 0.889 276 K HN 0.855 nan 8.250 nan 0.000 0.484 277 G N 2.111 110.928 108.800 0.028 0.000 2.160 277 G HA2 -0.263 3.696 3.960 -0.002 0.000 0.244 277 G HA3 -0.263 3.696 3.960 -0.002 0.000 0.244 277 G C 0.045 174.965 174.900 0.033 0.000 1.022 277 G CA -0.224 44.888 45.100 0.019 0.000 0.741 277 G HN 0.602 nan 8.290 nan 0.000 0.508 278 C N -0.351 118.978 119.300 0.049 0.000 2.364 278 C HA 0.690 5.149 4.460 -0.002 0.000 0.356 278 C C 1.013 176.015 174.990 0.021 0.000 1.201 278 C CA -0.728 58.318 59.018 0.047 0.000 2.227 278 C CB 1.518 29.300 27.740 0.070 0.000 2.387 278 C HN 0.425 nan 8.230 nan 0.000 0.546 279 V N 4.573 124.489 119.914 0.004 0.000 2.407 279 V HA 0.381 4.499 4.120 -0.002 0.000 0.278 279 V C 0.152 176.246 176.094 -0.001 0.000 1.037 279 V CA -0.105 62.193 62.300 -0.003 0.000 0.900 279 V CB 1.006 32.821 31.823 -0.013 0.000 0.983 279 V HN 0.727 nan 8.190 nan 0.000 0.459 280 I N 1.563 122.154 120.570 0.036 0.000 2.354 280 I HA 0.590 4.759 4.170 -0.002 0.000 0.292 280 I C -0.087 176.045 176.117 0.025 0.000 0.989 280 I CA -0.132 61.179 61.300 0.020 0.000 1.188 280 I CB 1.729 39.760 38.000 0.053 0.000 1.342 280 I HN 0.428 nan 8.210 nan 0.000 0.457 281 T N 7.542 122.090 114.554 -0.010 0.000 2.743 281 T HA 0.545 4.893 4.350 -0.002 0.000 0.293 281 T C -0.117 174.579 174.700 -0.008 0.000 0.945 281 T CA -0.033 62.064 62.100 -0.006 0.000 1.030 281 T CB 0.779 69.636 68.868 -0.018 0.000 0.912 281 T HN 0.407 nan 8.240 nan 0.000 0.483 282 I N 3.908 124.477 120.570 -0.002 0.000 2.354 282 I HA 0.306 4.475 4.170 -0.002 0.000 0.286 282 I C 0.374 176.477 176.117 -0.023 0.000 1.007 282 I CA -0.207 61.086 61.300 -0.012 0.000 1.167 282 I CB 1.223 39.213 38.000 -0.016 0.000 1.320 282 I HN 0.611 nan 8.210 nan 0.000 0.458 283 S N 3.664 119.350 115.700 -0.023 0.000 2.503 283 S HA 0.946 5.415 4.470 -0.002 0.000 0.301 283 S C -0.223 174.362 174.600 -0.025 0.000 1.087 283 S CA -0.798 57.388 58.200 -0.024 0.000 1.042 283 S CB 1.927 65.118 63.200 -0.015 0.000 1.043 283 S HN 0.691 nan 8.310 nan 0.000 0.489 284 G N 1.150 109.933 108.800 -0.028 0.000 2.519 284 G HA2 0.786 4.745 3.960 -0.002 0.000 0.307 284 G HA3 0.786 4.745 3.960 -0.002 0.000 0.307 284 G C -1.030 173.872 174.900 0.002 0.000 1.266 284 G CA -1.228 43.860 45.100 -0.020 0.000 0.970 284 G HN 1.006 nan 8.290 nan 0.000 0.481 285 R N 0.520 121.039 120.500 0.032 0.000 2.643 285 R HA 0.605 4.944 4.340 -0.002 0.000 0.269 285 R C -1.151 175.194 176.300 0.076 0.000 1.037 285 R CA -1.084 55.046 56.100 0.050 0.000 0.894 285 R CB 1.447 31.782 30.300 0.060 0.000 1.238 285 R HN 0.485 nan 8.270 nan 0.000 0.459 286 M N 2.046 121.683 119.600 0.060 0.000 2.228 286 M HA 0.126 4.605 4.480 -0.002 0.000 0.351 286 M C 0.593 176.953 176.300 0.100 0.000 1.233 286 M CA 0.832 56.159 55.300 0.044 0.000 1.129 286 M CB 1.315 33.895 32.600 -0.033 0.000 1.604 286 M HN 0.914 nan 8.290 nan 0.000 0.457 287 T N 1.821 116.447 114.554 0.120 0.000 3.058 287 T HA 0.307 4.656 4.350 -0.002 0.000 0.247 287 T C -0.161 174.625 174.700 0.142 0.000 0.987 287 T CA -0.252 61.943 62.100 0.158 0.000 1.062 287 T CB 0.080 69.055 68.868 0.180 0.000 1.048 287 T HN 0.548 nan 8.240 nan 0.000 0.468 288 F N 2.392 122.226 119.950 -0.192 0.000 2.641 288 F HA 0.591 5.117 4.527 -0.002 0.000 0.308 288 F C -1.638 173.947 175.800 -0.359 0.000 1.105 288 F CA -0.629 57.045 58.000 -0.544 0.000 0.964 288 F CB 1.951 40.525 39.000 -0.709 0.000 1.294 288 F HN 0.213 nan 8.300 nan 0.000 0.442 289 T N 1.184 114.899 114.554 -1.399 0.000 2.863 289 T HA 0.681 5.030 4.350 -0.002 0.000 0.285 289 T C -0.236 173.505 174.700 -1.600 0.000 1.009 289 T CA -0.142 61.308 62.100 -1.084 0.000 0.989 289 T CB 1.426 70.033 68.868 -0.435 0.000 1.004 289 T HN 0.877 nan 8.240 nan 0.000 0.455 290 S N 1.685 116.776 115.700 -1.014 0.000 2.521 290 S HA 0.316 4.784 4.470 -0.002 0.000 0.278 290 S C 1.243 175.651 174.600 -0.321 0.000 1.140 290 S CA -0.504 57.288 58.200 -0.680 0.000 1.028 290 S CB 0.294 63.052 63.200 -0.738 0.000 1.203 290 S HN 0.845 nan 8.310 nan 0.000 0.491 291 N N 0.148 118.753 118.700 -0.157 0.000 2.250 291 N HA 0.016 4.755 4.740 -0.002 0.000 0.181 291 N C 1.020 176.505 175.510 -0.042 0.000 1.017 291 N CA 0.741 53.751 53.050 -0.066 0.000 0.866 291 N CB -0.095 38.387 38.487 -0.008 0.000 0.985 291 N HN 0.518 nan 8.380 nan 0.000 0.429 292 K N 0.041 120.428 120.400 -0.023 0.000 2.413 292 K HA 0.115 4.434 4.320 -0.002 0.000 0.204 292 K C -0.573 176.041 176.600 0.022 0.000 1.041 292 K CA -0.208 56.087 56.287 0.014 0.000 1.082 292 K CB 1.078 33.604 32.500 0.043 0.000 0.871 292 K HN 0.091 nan 8.250 nan 0.000 0.535 293 S N -0.002 115.684 115.700 -0.023 0.000 2.546 293 S HA 0.621 5.089 4.470 -0.002 0.000 0.274 293 S C -0.788 173.775 174.600 -0.063 0.000 1.121 293 S CA -0.958 57.250 58.200 0.014 0.000 0.887 293 S CB 1.722 64.979 63.200 0.096 0.000 1.094 293 S HN 0.006 nan 8.310 nan 0.000 0.474 294 M N 2.206 121.818 119.600 0.019 0.000 2.321 294 M HA 0.489 4.968 4.480 -0.002 0.000 0.315 294 M C -0.538 175.817 176.300 0.093 0.000 1.052 294 M CA -0.302 54.983 55.300 -0.025 0.000 0.936 294 M CB 2.154 34.741 32.600 -0.021 0.000 1.639 294 M HN 0.829 nan 8.290 nan 0.000 0.433 295 E N 3.487 123.738 120.200 0.085 0.000 2.156 295 E HA 0.594 4.943 4.350 -0.002 0.000 0.279 295 E C -1.645 175.075 176.600 0.200 0.000 0.965 295 E CA -0.501 56.015 56.400 0.193 0.000 0.789 295 E CB 1.243 31.064 29.700 0.202 0.000 1.098 295 E HN 0.604 nan 8.360 nan 0.000 0.397 296 I N 3.485 124.233 120.570 0.297 0.000 2.436 296 I HA 0.206 4.374 4.170 -0.002 0.000 0.289 296 I C -0.119 176.206 176.117 0.346 0.000 1.010 296 I CA -0.580 60.878 61.300 0.263 0.000 1.098 296 I CB 1.907 40.021 38.000 0.191 0.000 1.266 296 I HN 0.492 nan 8.210 nan 0.000 0.434 297 E N 5.999 126.362 120.200 0.271 0.000 2.200 297 E HA 0.473 4.821 4.350 -0.002 0.000 0.283 297 E C -1.491 175.138 176.600 0.048 0.000 1.015 297 E CA -0.522 55.962 56.400 0.140 0.000 0.819 297 E CB 1.350 31.141 29.700 0.153 0.000 1.081 297 E HN 0.376 nan 8.360 nan 0.000 0.397 298 V N 6.458 126.381 119.914 0.015 0.000 2.417 298 V HA 0.365 4.484 4.120 -0.002 0.000 0.291 298 V C -0.096 175.976 176.094 -0.037 0.000 1.024 298 V CA -0.711 61.597 62.300 0.012 0.000 0.861 298 V CB 1.272 33.139 31.823 0.074 0.000 0.985 298 V HN 0.633 nan 8.190 nan 0.000 0.436 299 L N 5.059 126.264 121.223 -0.031 0.000 2.346 299 L HA 0.709 5.048 4.340 -0.002 0.000 0.276 299 L C -0.794 176.068 176.870 -0.013 0.000 1.006 299 L CA -0.924 53.900 54.840 -0.028 0.000 0.817 299 L CB 2.198 44.240 42.059 -0.028 0.000 1.272 299 L HN 0.352 nan 8.230 nan 0.000 0.421 300 V N 1.342 121.256 119.914 -0.000 0.000 2.378 300 V HA 0.400 4.519 4.120 -0.002 0.000 0.288 300 V C -0.671 175.410 176.094 -0.022 0.000 1.016 300 V CA -0.719 61.582 62.300 0.001 0.000 0.840 300 V CB 1.571 33.412 31.823 0.030 0.000 0.994 300 V HN 0.623 nan 8.190 nan 0.000 0.431 301 D N 3.147 123.512 120.400 -0.058 0.000 2.272 301 D HA 0.805 5.444 4.640 -0.002 0.000 0.247 301 D C -0.220 175.958 176.300 -0.204 0.000 0.990 301 D CA -0.208 53.713 54.000 -0.132 0.000 0.931 301 D CB 2.514 43.257 40.800 -0.095 0.000 1.195 301 D HN 0.719 nan 8.370 nan 0.000 0.477 302 A N 1.267 123.839 122.820 -0.414 0.000 2.359 302 A HA 0.484 4.803 4.320 -0.002 0.000 0.303 302 A C -1.246 176.145 177.584 -0.322 0.000 1.066 302 A CA -0.826 50.960 52.037 -0.417 0.000 0.730 302 A CB 1.103 19.723 19.000 -0.634 0.000 1.211 302 A HN 0.329 nan 8.150 nan 0.000 0.439 303 D N 3.595 123.922 120.400 -0.122 0.000 2.217 303 D HA 0.500 5.138 4.640 -0.002 0.000 0.243 303 D C -2.707 173.605 176.300 0.020 0.000 1.054 303 D CA -1.141 52.841 54.000 -0.030 0.000 0.838 303 D CB 1.720 42.512 40.800 -0.014 0.000 1.162 303 D HN 0.193 nan 8.370 nan 0.000 0.472 304 P HA 0.016 nan 4.420 nan 0.000 0.274 304 P C 0.949 178.274 177.300 0.042 0.000 1.231 304 P CA -0.434 62.711 63.100 0.075 0.000 0.790 304 P CB 0.901 32.662 31.700 0.101 0.000 0.951 305 V N 0.311 120.244 119.914 0.032 0.000 3.578 305 V HA 0.117 4.236 4.120 -0.002 0.000 0.290 305 V C 0.744 176.850 176.094 0.021 0.000 1.376 305 V CA 0.223 62.535 62.300 0.019 0.000 1.083 305 V CB -0.379 31.448 31.823 0.008 0.000 0.911 305 V HN 0.350 nan 8.190 nan 0.000 0.433 310 Q N 2.542 122.369 119.800 0.045 0.000 2.521 310 Q HA 0.439 4.778 4.340 -0.002 0.000 0.215 310 Q C -0.607 175.425 176.000 0.053 0.000 0.750 310 Q CA 0.381 56.210 55.803 0.044 0.000 0.945 310 Q CB 0.424 29.186 28.738 0.041 0.000 1.320 310 Q HN 0.830 nan 8.270 nan 0.000 0.501 311 K N 0.949 121.398 120.400 0.081 0.000 2.474 311 K HA 0.162 4.481 4.320 -0.002 0.000 0.313 311 K C -1.294 175.412 176.600 0.176 0.000 1.204 311 K CA -0.151 56.196 56.287 0.100 0.000 1.122 311 K CB 1.352 33.902 32.500 0.082 0.000 1.407 311 K HN 0.233 nan 8.250 nan 0.000 0.450 312 R N 3.811 124.382 120.500 0.118 0.000 2.585 312 R HA 0.063 4.402 4.340 -0.002 0.000 0.275 312 R C -1.056 175.335 176.300 0.151 0.000 1.018 312 R CA 0.575 56.724 56.100 0.081 0.000 1.072 312 R CB 0.237 30.547 30.300 0.016 0.000 0.953 312 R HN 0.506 nan 8.270 nan 0.000 0.419 313 Y N 0.506 120.818 120.300 0.020 0.000 2.588 313 Y HA 0.453 5.002 4.550 -0.002 0.000 0.343 313 Y C -1.133 174.779 175.900 0.020 0.000 1.065 313 Y CA -1.801 56.308 58.100 0.015 0.000 1.038 313 Y CB 0.680 39.152 38.460 0.020 0.000 1.297 313 Y HN 0.588 nan 8.280 nan 0.000 0.467 314 R N 1.590 122.174 120.500 0.139 0.000 2.347 314 R HA 0.678 5.017 4.340 -0.002 0.000 0.304 314 R C -0.206 176.227 176.300 0.222 0.000 1.072 314 R CA 0.692 56.833 56.100 0.067 0.000 0.980 314 R CB 0.885 31.167 30.300 -0.029 0.000 0.986 314 R HN 0.971 nan 8.270 nan 0.000 0.448 315 A N 3.156 126.080 122.820 0.174 0.000 2.070 315 A HA 0.624 4.943 4.320 -0.002 0.000 0.202 315 A C 0.091 177.837 177.584 0.270 0.000 1.277 315 A CA 0.684 52.883 52.037 0.271 0.000 0.872 315 A CB 0.165 19.251 19.000 0.142 0.000 0.933 315 A HN 0.798 nan 8.150 nan 0.000 0.475 316 A N -0.886 122.052 122.820 0.196 0.000 2.599 316 A HA 0.740 5.059 4.320 -0.002 0.000 0.290 316 A C -0.677 176.904 177.584 -0.004 0.000 1.101 316 A CA 0.194 52.219 52.037 -0.020 0.000 0.674 316 A CB 0.713 19.624 19.000 -0.148 0.000 1.277 316 A HN 1.416 nan 8.150 nan 0.000 0.419 317 S N -1.046 114.548 115.700 -0.176 0.000 2.552 317 S HA 0.951 5.420 4.470 -0.002 0.000 0.272 317 S C -0.673 173.773 174.600 -0.258 0.000 1.150 317 S CA -0.103 58.013 58.200 -0.139 0.000 0.849 317 S CB 1.100 64.284 63.200 -0.027 0.000 1.113 317 S HN 2.620 nan 8.310 nan 0.000 0.458 318 A N 0.755 123.406 122.820 -0.281 0.000 2.608 318 A HA 0.768 5.087 4.320 -0.002 0.000 0.292 318 A C -2.089 175.256 177.584 -0.398 0.000 1.066 318 A CA -0.822 51.029 52.037 -0.310 0.000 0.676 318 A CB 0.772 19.645 19.000 -0.211 0.000 1.277 318 A HN 0.776 nan 8.150 nan 0.000 0.413 319 F N 0.740 120.659 119.950 -0.053 0.000 2.388 319 F HA 0.628 5.153 4.527 -0.003 0.000 0.358 319 F C -0.355 175.415 175.800 -0.050 0.000 1.122 319 F CA -0.279 57.733 58.000 0.022 0.000 1.056 319 F CB 1.162 40.164 39.000 0.003 0.000 1.155 319 F HN 0.419 nan 8.300 nan 0.000 0.461 320 F N 1.182 121.262 119.950 0.217 0.000 2.399 320 F HA 0.522 5.049 4.527 -0.000 0.000 0.334 320 F C 0.477 176.384 175.800 0.179 0.000 1.097 320 F CA -0.449 57.649 58.000 0.164 0.000 1.076 320 F CB 1.723 40.871 39.000 0.247 0.000 1.162 320 F HN 0.231 nan 8.300 nan 0.000 0.495 321 T N 2.823 117.494 114.554 0.195 0.000 2.786 321 T HA 0.413 4.762 4.350 -0.002 0.000 0.283 321 T C -1.186 173.539 174.700 0.042 0.000 0.992 321 T CA -0.516 61.683 62.100 0.165 0.000 0.954 321 T CB 0.397 69.326 68.868 0.102 0.000 0.934 321 T HN 0.242 nan 8.240 nan 0.000 0.440 322 Y N 1.215 121.592 120.300 0.128 0.000 2.528 322 Y HA 0.690 5.240 4.550 -0.001 0.000 0.335 322 Y C -0.005 175.937 175.900 0.070 0.000 1.093 322 Y CA -0.927 57.232 58.100 0.098 0.000 1.134 322 Y CB 1.630 40.140 38.460 0.083 0.000 1.253 322 Y HN 0.308 nan 8.280 nan 0.000 0.478 323 V N 1.659 121.704 119.914 0.219 0.000 2.588 323 V HA 0.313 4.432 4.120 -0.002 0.000 0.304 323 V C -0.521 175.660 176.094 0.145 0.000 1.042 323 V CA -0.891 61.493 62.300 0.141 0.000 0.877 323 V CB 2.002 33.879 31.823 0.090 0.000 0.996 323 V HN 0.787 nan 8.190 nan 0.000 0.425 324 S N 6.192 121.959 115.700 0.112 0.000 2.545 324 S HA 0.669 5.138 4.470 -0.002 0.000 0.275 324 S C -0.757 173.885 174.600 0.070 0.000 1.299 324 S CA -0.286 57.969 58.200 0.092 0.000 1.048 324 S CB 0.233 63.480 63.200 0.078 0.000 0.938 324 S HN 0.533 nan 8.310 nan 0.000 0.496 325 L N 3.911 125.172 121.223 0.063 0.000 2.362 325 L HA 0.492 4.831 4.340 -0.002 0.000 0.271 325 L C 0.602 177.495 176.870 0.038 0.000 1.002 325 L CA -0.802 54.068 54.840 0.049 0.000 0.818 325 L CB 2.327 44.417 42.059 0.052 0.000 1.298 325 L HN 0.871 nan 8.230 nan 0.000 0.420 326 S N 1.125 116.844 115.700 0.031 0.000 2.641 326 S HA 0.234 4.702 4.470 -0.002 0.000 0.261 326 S C 1.071 175.685 174.600 0.023 0.000 1.257 326 S CA 0.405 58.620 58.200 0.024 0.000 0.983 326 S CB 1.184 64.396 63.200 0.019 0.000 0.990 326 S HN 0.692 nan 8.310 nan 0.000 0.572 327 Q N -0.229 119.581 119.800 0.018 0.000 2.124 327 Q HA -0.008 4.331 4.340 -0.002 0.000 0.202 327 Q C 2.452 178.462 176.000 0.017 0.000 0.977 327 Q CA 2.476 58.289 55.803 0.017 0.000 0.850 327 Q CB -2.207 26.539 28.738 0.013 0.000 0.901 327 Q HN 1.150 nan 8.270 nan 0.000 0.429 328 E N -0.741 119.468 120.200 0.016 0.000 2.268 328 E HA 0.288 4.636 4.350 -0.002 0.000 0.195 328 E C 1.866 178.477 176.600 0.018 0.000 0.995 328 E CA 1.440 57.849 56.400 0.015 0.000 0.836 328 E CB -0.585 29.123 29.700 0.014 0.000 0.763 328 E HN 1.845 nan 8.360 nan 0.000 0.491 329 G N -2.490 106.323 108.800 0.021 0.000 2.148 329 G HA2 0.174 4.133 3.960 -0.002 0.000 0.203 329 G HA3 0.174 4.133 3.960 -0.002 0.000 0.203 329 G C 0.608 175.523 174.900 0.026 0.000 0.993 329 G CA 0.874 45.989 45.100 0.025 0.000 0.661 329 G HN 1.219 nan 8.290 nan 0.000 0.518 330 R N 0.139 120.654 120.500 0.024 0.000 2.500 330 R HA 0.853 5.192 4.340 -0.002 0.000 0.275 330 R C 0.659 176.977 176.300 0.030 0.000 1.051 330 R CA 0.527 56.642 56.100 0.025 0.000 1.088 330 R CB 0.859 31.171 30.300 0.021 0.000 1.063 330 R HN 1.219 nan 8.270 nan 0.000 0.511 331 S N 1.341 117.060 115.700 0.032 0.000 2.481 331 S HA 0.445 4.914 4.470 -0.002 0.000 0.276 331 S C -0.448 174.173 174.600 0.034 0.000 1.247 331 S CA -0.471 57.751 58.200 0.038 0.000 1.053 331 S CB -0.094 63.130 63.200 0.041 0.000 0.925 331 S HN 0.430 nan 8.310 nan 0.000 0.491 332 L N 7.235 128.479 121.223 0.036 0.000 2.360 332 L HA 0.607 4.946 4.340 -0.002 0.000 0.271 332 L C -1.905 174.981 176.870 0.027 0.000 1.057 332 L CA -2.221 52.636 54.840 0.028 0.000 0.803 332 L CB 0.807 42.883 42.059 0.028 0.000 1.207 332 L HN 0.459 nan 8.230 nan 0.000 0.445 333 P HA 0.036 nan 4.420 nan 0.000 0.267 333 P C -0.724 176.585 177.300 0.016 0.000 1.200 333 P CA 0.018 63.126 63.100 0.013 0.000 0.772 333 P CB 0.679 32.383 31.700 0.007 0.000 0.855 334 V N 5.154 125.077 119.914 0.015 0.000 2.513 334 V HA 0.303 4.422 4.120 -0.002 0.000 0.299 334 V C -2.067 174.053 176.094 0.043 0.000 1.035 334 V CA -2.165 60.158 62.300 0.039 0.000 0.889 334 V CB 1.456 33.303 31.823 0.039 0.000 0.988 334 V HN 0.506 nan 8.190 nan 0.000 0.440 335 P HA 0.067 nan 4.420 nan 0.000 0.262 335 P C -0.619 176.770 177.300 0.147 0.000 1.182 335 P CA -0.044 63.063 63.100 0.011 0.000 0.761 335 P CB 0.246 31.828 31.700 -0.196 0.000 0.795 336 Q N 1.742 121.577 119.800 0.059 0.000 2.352 336 Q HA 0.197 4.536 4.340 -0.002 0.000 0.260 336 Q C -0.170 175.912 176.000 0.136 0.000 0.976 336 Q CA -0.472 55.370 55.803 0.066 0.000 0.881 336 Q CB 0.509 29.253 28.738 0.011 0.000 1.235 336 Q HN 0.364 nan 8.270 nan 0.000 0.419 337 L N 3.008 124.314 121.223 0.138 0.000 2.331 337 L HA 0.243 4.581 4.340 -0.002 0.000 0.278 337 L C -0.658 176.257 176.870 0.074 0.000 1.106 337 L CA -0.364 54.575 54.840 0.166 0.000 0.824 337 L CB 0.990 43.143 42.059 0.157 0.000 1.142 337 L HN 0.384 nan 8.230 nan 0.000 0.443 338 V N 4.459 124.390 119.914 0.029 0.000 2.313 338 V HA 0.632 4.751 4.120 -0.002 0.000 0.278 338 V C -2.425 173.642 176.094 -0.045 0.000 1.017 338 V CA -1.879 60.385 62.300 -0.061 0.000 0.823 338 V CB 0.494 32.282 31.823 -0.059 0.000 1.010 338 V HN 0.713 nan 8.190 nan 0.000 0.443 339 P HA 0.411 nan 4.420 nan 0.000 0.272 339 P C 0.167 177.443 177.300 -0.040 0.000 1.223 339 P CA -0.079 62.998 63.100 -0.039 0.000 0.784 339 P CB 1.309 32.962 31.700 -0.078 0.000 0.923 340 E N -0.922 119.275 120.200 -0.005 0.000 2.564 340 E HA 0.029 4.378 4.350 -0.002 0.000 0.203 340 E C 0.537 177.138 176.600 0.002 0.000 0.867 340 E CA 0.256 56.653 56.400 -0.006 0.000 1.250 340 E CB 0.067 29.770 29.700 0.004 0.000 1.215 340 E HN 0.577 nan 8.360 nan 0.000 0.566 341 T N -0.503 114.061 114.554 0.017 0.000 2.771 341 T HA 0.135 4.484 4.350 -0.002 0.000 0.290 341 T C 1.171 175.884 174.700 0.022 0.000 1.005 341 T CA -0.581 61.530 62.100 0.020 0.000 0.944 341 T CB 0.990 69.875 68.868 0.028 0.000 1.147 341 T HN -0.183 nan 8.240 nan 0.000 0.534 342 E N 0.866 121.079 120.200 0.023 0.000 2.031 342 E HA -0.139 4.210 4.350 -0.002 0.000 0.193 342 E C 1.831 178.455 176.600 0.040 0.000 0.994 342 E CA 1.565 57.980 56.400 0.026 0.000 0.800 342 E CB -0.572 29.142 29.700 0.024 0.000 0.752 342 E HN 0.686 nan 8.360 nan 0.000 0.447 343 D N 0.931 121.358 120.400 0.045 0.000 2.178 343 D HA -0.110 4.529 4.640 -0.002 0.000 0.202 343 D C 1.807 178.156 176.300 0.082 0.000 0.974 343 D CA 0.792 54.828 54.000 0.059 0.000 0.841 343 D CB -0.262 40.572 40.800 0.056 0.000 0.953 343 D HN 0.332 nan 8.370 nan 0.000 0.478 344 E N 0.438 120.685 120.200 0.079 0.000 2.106 344 E HA -0.108 4.241 4.350 -0.002 0.000 0.192 344 E C 1.880 178.560 176.600 0.133 0.000 0.984 344 E CA 0.728 57.193 56.400 0.107 0.000 0.806 344 E CB 0.087 29.836 29.700 0.082 0.000 0.750 344 E HN 0.253 nan 8.360 nan 0.000 0.458 345 K N 0.884 121.332 120.400 0.081 0.000 2.062 345 K HA -0.118 4.201 4.320 -0.002 0.000 0.205 345 K C 2.156 178.837 176.600 0.134 0.000 1.051 345 K CA 0.878 57.211 56.287 0.075 0.000 0.941 345 K CB 0.002 32.512 32.500 0.017 0.000 0.719 345 K HN -0.078 nan 8.250 nan 0.000 0.440 346 K N 1.311 121.772 120.400 0.102 0.000 2.026 346 K HA -0.138 4.181 4.320 -0.002 0.000 0.208 346 K C 2.115 178.782 176.600 0.112 0.000 1.048 346 K CA 1.328 57.671 56.287 0.093 0.000 0.929 346 K CB 0.062 32.601 32.500 0.065 0.000 0.713 346 K HN -0.006 nan 8.250 nan 0.000 0.439 347 R N -0.602 119.977 120.500 0.131 0.000 2.120 347 R HA -0.130 4.209 4.340 -0.002 0.000 0.234 347 R C 2.255 178.640 176.300 0.143 0.000 1.123 347 R CA 1.474 57.649 56.100 0.126 0.000 0.975 347 R CB -0.326 30.063 30.300 0.148 0.000 0.866 347 R HN 0.247 nan 8.270 nan 0.000 0.446 348 F N 1.819 121.813 119.950 0.073 0.000 2.146 348 F HA -0.188 4.338 4.527 -0.001 0.000 0.298 348 F C 2.309 178.151 175.800 0.070 0.000 1.096 348 F CA 1.576 59.656 58.000 0.133 0.000 1.275 348 F CB -0.005 39.077 39.000 0.137 0.000 1.008 348 F HN -0.094 nan 8.300 nan 0.000 0.480 349 E N 0.746 121.120 120.200 0.290 0.000 2.031 349 E HA -0.216 4.133 4.350 -0.002 0.000 0.193 349 E C 2.041 178.604 176.600 -0.062 0.000 0.994 349 E CA 1.996 58.476 56.400 0.133 0.000 0.800 349 E CB -0.315 29.451 29.700 0.109 0.000 0.752 349 E HN 0.548 nan 8.360 nan 0.000 0.447 350 E N -0.777 119.381 120.200 -0.070 0.000 2.160 350 E HA -0.143 4.206 4.350 -0.002 0.000 0.195 350 E C 2.037 178.445 176.600 -0.320 0.000 0.991 350 E CA 0.900 57.207 56.400 -0.154 0.000 0.810 350 E CB -0.318 29.320 29.700 -0.103 0.000 0.742 350 E HN 0.402 nan 8.360 nan 0.000 0.466 351 G N 1.851 110.414 108.800 -0.394 0.000 2.433 351 G HA2 -0.331 3.627 3.960 -0.002 0.000 0.216 351 G HA3 -0.331 3.627 3.960 -0.002 0.000 0.216 351 G C 1.462 175.693 174.900 -1.115 0.000 1.186 351 G CA 0.917 45.625 45.100 -0.654 0.000 0.779 351 G HN 0.135 nan 8.290 nan 0.000 0.543 352 K N 0.364 119.981 120.400 -1.305 0.000 2.074 352 K HA -0.096 4.223 4.320 -0.002 0.000 0.209 352 K C 2.602 178.922 176.600 -0.467 0.000 1.048 352 K CA 1.617 57.265 56.287 -1.065 0.000 0.926 352 K CB -0.703 31.559 32.500 -0.396 0.000 0.713 352 K HN 0.244 nan 8.250 nan 0.000 0.444 353 G N 1.079 109.676 108.800 -0.337 0.000 2.514 353 G HA2 -0.295 3.664 3.960 -0.002 0.000 0.217 353 G HA3 -0.295 3.664 3.960 -0.002 0.000 0.217 353 G C 1.452 176.221 174.900 -0.219 0.000 1.198 353 G CA 1.035 46.007 45.100 -0.213 0.000 0.780 353 G HN 0.336 nan 8.290 nan 0.000 0.565 354 R N -1.015 119.316 120.500 -0.280 0.000 2.105 354 R HA -0.107 4.232 4.340 -0.002 0.000 0.239 354 R C 2.333 178.519 176.300 -0.190 0.000 1.135 354 R CA 1.345 57.297 56.100 -0.247 0.000 0.967 354 R CB -0.582 29.514 30.300 -0.339 0.000 0.861 354 R HN 0.535 nan 8.270 nan 0.000 0.442 355 Y N 1.760 121.840 120.300 -0.368 0.000 2.097 355 Y HA -0.228 4.322 4.550 -0.001 0.000 0.282 355 Y C 1.959 177.766 175.900 -0.154 0.000 1.152 355 Y CA 1.564 59.514 58.100 -0.250 0.000 1.136 355 Y CB -0.390 37.867 38.460 -0.339 0.000 0.975 355 Y HN -0.078 nan 8.280 nan 0.000 0.498 356 L N -0.059 121.028 121.223 -0.227 0.000 2.012 356 L HA -0.303 4.036 4.340 -0.002 0.000 0.210 356 L C 2.619 179.354 176.870 -0.226 0.000 1.073 356 L CA 1.941 56.638 54.840 -0.238 0.000 0.748 356 L CB -0.777 41.224 42.059 -0.096 0.000 0.891 356 L HN 0.279 nan 8.230 nan 0.000 0.431 357 Q N -0.700 118.995 119.800 -0.175 0.000 2.124 357 Q HA -0.222 4.117 4.340 -0.002 0.000 0.202 357 Q C 2.345 178.256 176.000 -0.150 0.000 0.977 357 Q CA 1.654 57.374 55.803 -0.139 0.000 0.850 357 Q CB -0.113 28.556 28.738 -0.114 0.000 0.901 357 Q HN 0.491 nan 8.270 nan 0.000 0.429 358 M N 0.119 119.611 119.600 -0.181 0.000 2.159 358 M HA -0.193 4.286 4.480 -0.002 0.000 0.263 358 M C 1.860 178.049 176.300 -0.185 0.000 1.063 358 M CA 1.371 56.573 55.300 -0.163 0.000 1.110 358 M CB -0.051 32.458 32.600 -0.151 0.000 1.374 358 M HN 0.042 nan 8.290 nan 0.000 0.411 359 K N 0.164 120.399 120.400 -0.275 0.000 2.097 359 K HA -0.076 4.243 4.320 -0.002 0.000 0.206 359 K C 2.090 178.601 176.600 -0.149 0.000 1.049 359 K CA 1.471 57.615 56.287 -0.239 0.000 0.933 359 K CB -0.372 31.921 32.500 -0.344 0.000 0.717 359 K HN 0.310 nan 8.250 nan 0.000 0.442 360 A N 2.306 125.044 122.820 -0.137 0.000 1.902 360 A HA -0.177 4.142 4.320 -0.002 0.000 0.217 360 A C 2.027 179.564 177.584 -0.078 0.000 1.181 360 A CA 1.401 53.383 52.037 -0.093 0.000 0.623 360 A CB -0.290 18.660 19.000 -0.084 0.000 0.818 360 A HN 0.160 nan 8.150 nan 0.000 0.443 361 K N -0.330 120.020 120.400 -0.083 0.000 2.152 361 K HA -0.105 4.214 4.320 -0.002 0.000 0.206 361 K C 0.529 177.095 176.600 -0.057 0.000 1.048 361 K CA 0.988 57.236 56.287 -0.066 0.000 0.933 361 K CB -0.126 32.334 32.500 -0.067 0.000 0.721 361 K HN 0.455 nan 8.250 nan 0.000 0.447 362 R N 1.912 122.374 120.500 -0.064 0.000 4.306 362 R HA 0.063 4.402 4.340 -0.002 0.000 0.266 362 R C -0.255 176.018 176.300 -0.045 0.000 1.624 362 R CA -0.101 55.969 56.100 -0.050 0.000 1.487 362 R CB 0.052 30.321 30.300 -0.051 0.000 1.441 362 R HN 0.291 nan 8.270 nan 0.000 0.750 363 Q N -2.529 117.246 119.800 -0.041 0.000 2.900 363 Q HA 0.311 4.650 4.340 -0.002 0.000 0.297 363 Q C -0.534 175.448 176.000 -0.030 0.000 0.889 363 Q CA -0.875 54.908 55.803 -0.034 0.000 0.777 363 Q CB 0.339 29.056 28.738 -0.035 0.000 1.518 363 Q HN 0.085 nan 8.270 nan 0.000 0.430 364 G N -0.390 108.396 108.800 -0.025 0.000 2.648 364 G HA2 0.444 4.402 3.960 -0.002 0.000 0.217 364 G HA3 0.444 4.402 3.960 -0.002 0.000 0.217 364 G C 0.270 175.157 174.900 -0.021 0.000 1.386 364 G CA 1.261 46.348 45.100 -0.022 0.000 0.920 364 G HN 1.163 nan 8.290 nan 0.000 0.540 365 H N 0.000 119.059 119.070 -0.019 0.000 2.539 365 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 365 H CA 0.000 56.037 56.048 -0.018 0.000 1.023 365 H CB 0.000 29.753 29.762 -0.015 0.000 1.292 365 H HN 0.000 nan 8.280 nan 0.000 0.496