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_K DATA FIRST_RESID 208 DATA SEQUENCE PEPNTVSYSQ SSLIHLVGPS DCTLHGFVHG GVTMKLMDEV AGIVAARHCK DATA SEQUENCE TNIVTASVDA INFHDKIRKG CVITISGRMT FTSNKSMEIE VLVDADPVVD DATA SEQUENCE SSQKRYRAAS AFFTYVSLSQ EGRSLPVPQL VPETEDEKKR FEEGKGRYLQ DATA SEQUENCE MKAKRQ 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 0.000 177.258 177.300 -0.070 0.000 1.155 208 P CA 0.000 63.069 63.100 -0.051 0.000 0.800 208 P CB 0.000 31.676 31.700 -0.040 0.000 0.726 209 E N 3.693 123.840 120.200 -0.090 0.000 2.415 209 E HA 0.155 4.506 4.350 0.000 0.000 0.263 209 E C -1.779 174.736 176.600 -0.142 0.000 0.995 209 E CA -0.834 55.502 56.400 -0.106 0.000 0.915 209 E CB 0.798 30.429 29.700 -0.115 0.000 0.951 209 E HN 0.344 nan 8.360 nan 0.000 0.449 210 P HA 0.093 nan 4.420 nan 0.000 0.273 210 P C -0.219 176.986 177.300 -0.159 0.000 1.250 210 P CA -0.188 62.849 63.100 -0.104 0.000 0.793 210 P CB 0.889 32.551 31.700 -0.063 0.000 1.011 211 N N -1.827 116.813 118.700 -0.100 0.000 3.039 211 N HA 0.306 5.046 4.740 0.000 0.000 0.257 211 N C -1.419 174.117 175.510 0.045 0.000 1.497 211 N CA -0.298 52.673 53.050 -0.131 0.000 0.861 211 N CB 1.905 40.179 38.487 -0.355 0.000 1.479 211 N HN 0.292 nan 8.380 nan 0.000 0.547 212 T N -0.652 113.936 114.554 0.056 0.000 2.945 212 T HA 0.353 4.704 4.350 0.000 0.000 0.286 212 T C 1.654 176.459 174.700 0.175 0.000 1.025 212 T CA -0.243 61.921 62.100 0.107 0.000 1.039 212 T CB 0.823 69.735 68.868 0.073 0.000 1.068 212 T HN 0.284 nan 8.240 nan 0.000 0.497 213 V N 2.361 122.357 119.914 0.136 0.000 2.343 213 V HA -0.063 4.057 4.120 0.000 0.000 0.247 213 V C 2.179 178.350 176.094 0.130 0.000 1.051 213 V CA 2.407 64.785 62.300 0.131 0.000 1.036 213 V CB -1.169 30.717 31.823 0.106 0.000 0.654 213 V HN 0.827 nan 8.190 nan 0.000 0.451 214 S N -0.439 115.331 115.700 0.117 0.000 2.419 214 S HA -0.187 4.284 4.470 0.000 0.000 0.235 214 S C 1.673 176.341 174.600 0.114 0.000 1.019 214 S CA 1.912 60.169 58.200 0.094 0.000 0.982 214 S CB -0.716 62.532 63.200 0.080 0.000 0.789 214 S HN 0.883 nan 8.310 nan 0.000 0.490 215 Y N 2.741 123.063 120.300 0.037 0.000 2.242 215 Y HA -0.157 4.393 4.550 0.000 0.000 0.291 215 Y C 2.412 178.330 175.900 0.030 0.000 1.137 215 Y CA 1.459 59.576 58.100 0.029 0.000 1.181 215 Y CB -0.154 38.325 38.460 0.031 0.000 0.989 215 Y HN 0.360 nan 8.280 nan 0.000 0.527 216 S N -1.253 114.513 115.700 0.109 0.000 2.505 216 S HA 0.087 4.557 4.470 0.000 0.000 0.216 216 S C 0.710 175.305 174.600 -0.008 0.000 1.018 216 S CA -0.471 57.749 58.200 0.034 0.000 0.911 216 S CB -0.377 62.937 63.200 0.191 0.000 0.818 216 S HN 0.462 nan 8.310 nan 0.000 0.497 217 Q N 1.784 121.592 119.800 0.013 0.000 2.304 217 Q HA 0.197 4.537 4.340 0.000 0.000 0.315 217 Q C -1.009 174.972 176.000 -0.032 0.000 1.075 217 Q CA 0.528 56.332 55.803 0.000 0.000 0.988 217 Q CB 0.200 28.946 28.738 0.014 0.000 1.146 217 Q HN 0.421 nan 8.270 nan 0.000 0.383 218 S N 1.862 117.541 115.700 -0.035 0.000 2.546 218 S HA 0.651 5.122 4.470 0.000 0.000 0.274 218 S C -1.494 173.080 174.600 -0.042 0.000 1.121 218 S CA -0.608 57.562 58.200 -0.049 0.000 0.887 218 S CB 1.969 65.129 63.200 -0.065 0.000 1.094 218 S HN 0.755 nan 8.310 nan 0.000 0.474 219 S N 1.863 117.541 115.700 -0.038 0.000 2.685 219 S HA 0.909 5.379 4.470 0.000 0.000 0.282 219 S C -1.655 172.931 174.600 -0.024 0.000 1.159 219 S CA -0.757 57.424 58.200 -0.030 0.000 0.833 219 S CB 1.519 64.706 63.200 -0.022 0.000 1.151 219 S HN 0.723 nan 8.310 nan 0.000 0.485 220 L N 0.739 121.954 121.223 -0.014 0.000 2.545 220 L HA 0.676 5.017 4.340 0.000 0.000 0.258 220 L C -1.966 174.915 176.870 0.019 0.000 0.942 220 L CA -0.699 54.141 54.840 0.000 0.000 0.855 220 L CB 1.712 43.767 42.059 -0.007 0.000 1.374 220 L HN 0.853 nan 8.230 nan 0.000 0.411 221 I N 2.571 123.163 120.570 0.037 0.000 2.498 221 I HA 0.402 4.572 4.170 0.000 0.000 0.290 221 I C -1.385 174.789 176.117 0.095 0.000 1.032 221 I CA -0.691 60.638 61.300 0.047 0.000 1.073 221 I CB 1.975 39.984 38.000 0.016 0.000 1.251 221 I HN 0.616 nan 8.210 nan 0.000 0.426 222 H N 5.582 124.650 119.070 -0.004 0.000 2.782 222 H HA 0.471 5.027 4.556 0.000 0.000 0.347 222 H C -1.633 173.699 175.328 0.007 0.000 1.038 222 H CA -0.669 55.381 56.048 0.004 0.000 1.255 222 H CB 1.869 31.638 29.762 0.012 0.000 1.623 222 H HN 0.514 nan 8.280 nan 0.000 0.525 223 L N 6.438 127.379 121.223 -0.471 0.000 2.278 223 L HA 0.310 4.650 4.340 0.000 0.000 0.287 223 L C -0.780 175.872 176.870 -0.362 0.000 1.072 223 L CA -0.305 54.356 54.840 -0.298 0.000 0.819 223 L CB 0.481 42.412 42.059 -0.213 0.000 1.176 223 L HN 0.574 nan 8.230 nan 0.000 0.435 224 V N 6.768 126.652 119.914 -0.050 0.000 2.452 224 V HA 0.215 4.336 4.120 0.000 0.000 0.286 224 V C 1.210 177.315 176.094 0.017 0.000 0.995 224 V CA 0.766 63.113 62.300 0.079 0.000 1.116 224 V CB -0.558 31.333 31.823 0.113 0.000 0.954 224 V HN 0.965 nan 8.190 nan 0.000 0.473 225 G N 6.414 115.241 108.800 0.045 0.000 2.613 225 G HA2 0.557 4.518 3.960 0.000 0.000 0.303 225 G HA3 0.557 4.518 3.960 0.000 0.000 0.303 225 G C -1.509 173.416 174.900 0.043 0.000 1.312 225 G CA -0.837 44.276 45.100 0.021 0.000 1.036 225 G HN 0.522 nan 8.290 nan 0.000 0.513 226 P HA -0.031 nan 4.420 nan 0.000 0.224 226 P C 1.686 179.008 177.300 0.037 0.000 1.157 226 P CA 1.300 64.411 63.100 0.018 0.000 0.799 226 P CB 0.258 31.961 31.700 0.005 0.000 0.809 227 S N -1.340 114.394 115.700 0.056 0.000 2.607 227 S HA -0.005 4.465 4.470 0.000 0.000 0.224 227 S C 1.157 175.825 174.600 0.112 0.000 0.969 227 S CA 0.329 58.573 58.200 0.074 0.000 0.927 227 S CB -0.889 62.350 63.200 0.065 0.000 0.772 227 S HN -0.025 nan 8.310 nan 0.000 0.533 228 D N 0.586 121.054 120.400 0.114 0.000 2.339 228 D HA 0.251 4.891 4.640 0.000 0.000 0.217 228 D C -0.019 176.337 176.300 0.093 0.000 1.050 228 D CA 0.049 54.134 54.000 0.141 0.000 0.856 228 D CB 0.299 41.197 40.800 0.163 0.000 0.922 228 D HN 0.382 nan 8.370 nan 0.000 0.518 229 C N -0.086 119.230 119.300 0.026 0.000 2.454 229 C HA 0.475 4.935 4.460 0.000 0.000 0.336 229 C C 0.996 175.838 174.990 -0.247 0.000 1.189 229 C CA -0.695 58.250 59.018 -0.122 0.000 1.877 229 C CB 1.974 29.672 27.740 -0.070 0.000 2.348 229 C HN 0.088 nan 8.230 nan 0.000 0.508 230 T N 0.177 114.496 114.554 -0.393 0.000 2.698 230 T HA 0.135 4.485 4.350 0.000 0.000 0.295 230 T C 1.080 175.709 174.700 -0.119 0.000 1.007 230 T CA -0.155 61.782 62.100 -0.272 0.000 0.980 230 T CB 0.187 68.966 68.868 -0.148 0.000 1.036 230 T HN 0.538 nan 8.240 nan 0.000 0.526 231 L N 0.828 121.992 121.223 -0.099 0.000 2.217 231 L HA 0.117 4.457 4.340 0.000 0.000 0.211 231 L C 0.987 177.626 176.870 -0.384 0.000 1.107 231 L CA 1.657 56.357 54.840 -0.233 0.000 0.783 231 L CB -0.656 41.231 42.059 -0.287 0.000 0.919 231 L HN 0.667 nan 8.230 nan 0.000 0.442 232 H N -2.497 116.490 119.070 -0.139 0.000 2.294 232 H HA 0.360 4.916 4.556 0.000 0.000 0.318 232 H C 1.387 176.460 175.328 -0.425 0.000 1.644 232 H CA 0.220 56.114 56.048 -0.256 0.000 1.466 232 H CB -0.303 29.323 29.762 -0.228 0.000 1.735 232 H HN -0.074 nan 8.280 nan 0.000 0.676 233 G N -0.782 107.622 108.800 -0.661 0.000 2.848 233 G HA2 0.023 3.983 3.960 0.000 0.000 0.208 233 G HA3 0.023 3.983 3.960 0.000 0.000 0.208 233 G C -0.348 174.243 174.900 -0.516 0.000 1.152 233 G CA 0.067 44.779 45.100 -0.648 0.000 0.789 233 G HN 0.222 nan 8.290 nan 0.000 0.531 234 F N -0.743 119.197 119.950 -0.017 0.000 2.483 234 F HA 0.515 5.042 4.527 -0.000 0.000 0.329 234 F C 0.215 175.939 175.800 -0.126 0.000 1.064 234 F CA -1.411 56.559 58.000 -0.049 0.000 0.986 234 F CB 1.783 40.755 39.000 -0.048 0.000 1.218 234 F HN -0.319 nan 8.300 nan 0.000 0.484 235 V N 1.161 121.152 119.914 0.128 0.000 2.530 235 V HA 0.069 4.189 4.120 0.000 0.000 0.282 235 V C -0.149 175.921 176.094 -0.041 0.000 1.048 235 V CA -0.659 61.650 62.300 0.016 0.000 0.997 235 V CB 0.117 31.991 31.823 0.083 0.000 0.987 235 V HN 0.624 nan 8.190 nan 0.000 0.477 236 H N 3.143 122.234 119.070 0.035 0.000 3.034 236 H HA 0.063 4.619 4.556 0.001 0.000 0.324 236 H C 1.473 176.759 175.328 -0.069 0.000 1.015 236 H CA 0.821 56.859 56.048 -0.017 0.000 1.429 236 H CB 0.719 30.481 29.762 0.000 0.000 1.429 236 H HN 0.864 nan 8.280 nan 0.000 0.585 237 G N 2.924 111.686 108.800 -0.064 0.000 2.475 237 G HA2 -0.315 3.645 3.960 0.000 0.000 0.220 237 G HA3 -0.315 3.645 3.960 0.000 0.000 0.220 237 G C 1.860 176.784 174.900 0.039 0.000 1.125 237 G CA 0.745 45.702 45.100 -0.238 0.000 0.755 237 G HN 0.756 nan 8.290 nan 0.000 0.565 238 G N 0.246 109.084 108.800 0.064 0.000 2.408 238 G HA2 -0.106 3.854 3.960 0.000 0.000 0.217 238 G HA3 -0.106 3.854 3.960 0.000 0.000 0.217 238 G C 1.762 176.711 174.900 0.083 0.000 1.150 238 G CA 1.089 46.231 45.100 0.071 0.000 0.776 238 G HN 0.326 nan 8.290 nan 0.000 0.542 239 V N 1.146 121.116 119.914 0.093 0.000 2.261 239 V HA -0.201 3.919 4.120 0.000 0.000 0.246 239 V C 3.187 179.313 176.094 0.054 0.000 1.047 239 V CA 2.429 64.766 62.300 0.062 0.000 1.015 239 V CB -1.007 30.862 31.823 0.076 0.000 0.642 239 V HN 0.400 nan 8.190 nan 0.000 0.446 240 T N -0.199 114.419 114.554 0.106 0.000 2.684 240 T HA -0.276 4.074 4.350 0.000 0.000 0.267 240 T C 1.886 176.688 174.700 0.170 0.000 1.036 240 T CA 2.073 64.262 62.100 0.149 0.000 1.148 240 T CB -0.332 68.706 68.868 0.283 0.000 0.863 240 T HN 0.306 nan 8.240 nan 0.000 0.436 241 M N 0.589 120.320 119.600 0.219 0.000 2.080 241 M HA -0.112 4.368 4.480 0.000 0.000 0.260 241 M C 2.439 178.847 176.300 0.180 0.000 1.068 241 M CA 1.619 57.055 55.300 0.227 0.000 1.109 241 M CB -0.294 32.438 32.600 0.220 0.000 1.342 241 M HN 0.108 nan 8.290 nan 0.000 0.405 242 K N 0.739 121.207 120.400 0.114 0.000 2.097 242 K HA -0.147 4.173 4.320 0.000 0.000 0.206 242 K C 1.738 178.357 176.600 0.032 0.000 1.049 242 K CA 1.224 57.555 56.287 0.075 0.000 0.933 242 K CB -0.115 32.409 32.500 0.040 0.000 0.717 242 K HN 0.303 nan 8.250 nan 0.000 0.442 243 L N 0.419 121.643 121.223 0.002 0.000 2.056 243 L HA -0.180 4.160 4.340 0.000 0.000 0.207 243 L C 2.599 179.444 176.870 -0.041 0.000 1.078 243 L CA 1.224 56.039 54.840 -0.041 0.000 0.749 243 L CB -0.330 41.682 42.059 -0.079 0.000 0.901 243 L HN 0.277 nan 8.230 nan 0.000 0.433 244 M N -0.349 119.252 119.600 0.003 0.000 2.082 244 M HA -0.287 4.193 4.480 0.000 0.000 0.258 244 M C 1.917 178.025 176.300 -0.319 0.000 1.069 244 M CA 2.216 57.482 55.300 -0.056 0.000 1.102 244 M CB -0.586 32.111 32.600 0.162 0.000 1.336 244 M HN 0.212 nan 8.290 nan 0.000 0.404 245 D N 0.003 120.318 120.400 -0.141 0.000 2.144 245 D HA -0.155 4.485 4.640 0.000 0.000 0.200 245 D C 1.764 177.972 176.300 -0.153 0.000 0.978 245 D CA 1.258 55.131 54.000 -0.210 0.000 0.833 245 D CB 0.145 41.051 40.800 0.176 0.000 0.961 245 D HN 0.360 nan 8.370 nan 0.000 0.470 246 E N -0.613 119.532 120.200 -0.091 0.000 2.058 246 E HA -0.159 4.191 4.350 0.000 0.000 0.194 246 E C 2.232 178.755 176.600 -0.127 0.000 0.997 246 E CA 1.079 57.434 56.400 -0.075 0.000 0.801 246 E CB 0.092 29.763 29.700 -0.048 0.000 0.746 246 E HN 0.155 nan 8.360 nan 0.000 0.450 247 V N 1.085 120.904 119.914 -0.158 0.000 2.261 247 V HA -0.283 3.838 4.120 0.000 0.000 0.246 247 V C 2.309 178.267 176.094 -0.226 0.000 1.047 247 V CA 1.849 64.052 62.300 -0.161 0.000 1.015 247 V CB -0.810 30.932 31.823 -0.135 0.000 0.642 247 V HN 0.364 nan 8.190 nan 0.000 0.446 248 A N 0.465 123.075 122.820 -0.350 0.000 1.948 248 A HA -0.181 4.139 4.320 0.000 0.000 0.220 248 A C 2.350 179.651 177.584 -0.471 0.000 1.177 248 A CA 2.204 54.023 52.037 -0.364 0.000 0.636 248 A CB -1.165 17.521 19.000 -0.523 0.000 0.815 248 A HN 0.577 nan 8.150 nan 0.000 0.449 249 G N -0.596 107.951 108.800 -0.422 0.000 2.430 249 G HA2 -0.045 3.915 3.960 0.000 0.000 0.216 249 G HA3 -0.045 3.915 3.960 0.000 0.000 0.216 249 G C 1.505 176.200 174.900 -0.341 0.000 1.146 249 G CA 0.874 45.648 45.100 -0.544 0.000 0.793 249 G HN 0.467 nan 8.290 nan 0.000 0.537 250 I N 0.389 120.830 120.570 -0.215 0.000 2.179 250 I HA -0.158 4.012 4.170 0.000 0.000 0.242 250 I C 2.793 178.826 176.117 -0.140 0.000 1.088 250 I CA 0.492 61.706 61.300 -0.143 0.000 1.357 250 I CB -0.183 37.752 38.000 -0.108 0.000 1.051 250 I HN 0.015 nan 8.210 nan 0.000 0.409 251 V N 1.094 120.914 119.914 -0.156 0.000 2.231 251 V HA -0.392 3.729 4.120 0.000 0.000 0.248 251 V C 2.718 178.752 176.094 -0.100 0.000 1.054 251 V CA 2.265 64.501 62.300 -0.108 0.000 1.015 251 V CB -1.187 30.577 31.823 -0.098 0.000 0.638 251 V HN 0.543 nan 8.190 nan 0.000 0.444 252 A N -0.203 122.476 122.820 -0.234 0.000 1.917 252 A HA -0.199 4.121 4.320 0.000 0.000 0.219 252 A C 2.419 179.962 177.584 -0.068 0.000 1.182 252 A CA 2.507 54.423 52.037 -0.202 0.000 0.633 252 A CB -0.900 17.803 19.000 -0.495 0.000 0.819 252 A HN 0.645 nan 8.150 nan 0.000 0.448 253 A N -0.459 122.296 122.820 -0.109 0.000 1.902 253 A HA -0.165 4.155 4.320 0.000 0.000 0.217 253 A C 2.250 179.844 177.584 0.017 0.000 1.181 253 A CA 1.456 53.469 52.037 -0.040 0.000 0.623 253 A CB -0.468 18.497 19.000 -0.057 0.000 0.818 253 A HN 0.481 nan 8.150 nan 0.000 0.443 254 R N -1.244 119.265 120.500 0.016 0.000 2.081 254 R HA -0.170 4.170 4.340 0.000 0.000 0.235 254 R C 2.150 178.570 176.300 0.200 0.000 1.131 254 R CA 1.866 57.997 56.100 0.051 0.000 0.960 254 R CB -0.883 29.396 30.300 -0.035 0.000 0.856 254 R HN 0.847 nan 8.270 nan 0.000 0.436 255 H N -0.524 118.609 119.070 0.106 0.000 2.423 255 H HA -0.031 4.525 4.556 0.000 0.000 0.297 255 H C 1.686 177.052 175.328 0.062 0.000 1.075 255 H CA 1.673 57.797 56.048 0.126 0.000 1.342 255 H CB 0.141 29.945 29.762 0.071 0.000 1.395 255 H HN 0.107 nan 8.280 nan 0.000 0.530 256 C N 0.489 119.853 119.300 0.106 0.000 2.674 256 C HA 0.142 4.602 4.460 0.000 0.000 0.276 256 C C 0.628 175.624 174.990 0.010 0.000 1.300 256 C CA 0.130 59.176 59.018 0.047 0.000 1.732 256 C CB -0.105 27.686 27.740 0.085 0.000 2.076 256 C HN 0.641 nan 8.230 nan 0.000 0.548 257 K N 0.947 121.364 120.400 0.028 0.000 3.035 257 K HA -0.218 4.102 4.320 0.000 0.000 0.262 257 K C 0.010 176.619 176.600 0.015 0.000 1.024 257 K CA 1.057 57.357 56.287 0.022 0.000 0.748 257 K CB -2.123 30.387 32.500 0.017 0.000 1.247 257 K HN 0.606 nan 8.250 nan 0.000 0.482 258 T N -0.652 113.914 114.554 0.021 0.000 2.787 258 T HA 0.297 4.647 4.350 0.000 0.000 0.297 258 T C -1.312 173.404 174.700 0.027 0.000 1.221 258 T CA -0.763 61.350 62.100 0.022 0.000 1.006 258 T CB 1.663 70.547 68.868 0.027 0.000 1.328 258 T HN 0.270 nan 8.240 nan 0.000 0.509 259 N N 1.062 119.780 118.700 0.031 0.000 2.458 259 N HA 0.365 5.106 4.740 0.000 0.000 0.258 259 N C -0.461 175.086 175.510 0.061 0.000 1.219 259 N CA 0.132 53.206 53.050 0.040 0.000 0.902 259 N CB -0.277 38.234 38.487 0.039 0.000 1.076 259 N HN 0.592 nan 8.380 nan 0.000 0.455 260 I N 0.202 120.818 120.570 0.077 0.000 2.785 260 I HA 0.689 4.859 4.170 0.000 0.000 0.302 260 I C -0.596 175.644 176.117 0.205 0.000 1.069 260 I CA -1.299 60.083 61.300 0.137 0.000 1.045 260 I CB 1.904 39.962 38.000 0.096 0.000 1.236 260 I HN 0.218 nan 8.210 nan 0.000 0.429 261 V N -0.275 119.795 119.914 0.260 0.000 3.007 261 V HA 0.639 4.759 4.120 0.000 0.000 0.311 261 V C 0.005 176.170 176.094 0.118 0.000 1.120 261 V CA -0.584 61.847 62.300 0.219 0.000 0.980 261 V CB 1.380 33.264 31.823 0.102 0.000 1.033 261 V HN 0.856 nan 8.190 nan 0.000 0.429 262 T N 2.777 117.259 114.554 -0.119 0.000 2.888 262 T HA 0.499 4.849 4.350 0.000 0.000 0.301 262 T C 1.103 175.676 174.700 -0.213 0.000 1.001 262 T CA 0.550 62.344 62.100 -0.510 0.000 1.147 262 T CB 1.391 70.047 68.868 -0.353 0.000 0.931 262 T HN 1.284 nan 8.240 nan 0.000 0.541 263 A N 3.150 125.852 122.820 -0.197 0.000 1.963 263 A HA 0.478 4.798 4.320 0.000 0.000 0.207 263 A C 1.087 178.619 177.584 -0.087 0.000 1.243 263 A CA 0.417 52.406 52.037 -0.081 0.000 0.728 263 A CB 0.180 19.168 19.000 -0.021 0.000 0.895 263 A HN 0.930 nan 8.150 nan 0.000 0.467 264 S N -2.129 113.502 115.700 -0.116 0.000 2.567 264 S HA 0.595 5.065 4.470 0.000 0.000 0.270 264 S C -1.400 173.095 174.600 -0.176 0.000 1.152 264 S CA -0.524 57.606 58.200 -0.115 0.000 0.835 264 S CB 1.359 64.516 63.200 -0.072 0.000 1.115 264 S HN 0.574 nan 8.310 nan 0.000 0.459 265 V N 1.482 121.255 119.914 -0.235 0.000 2.588 265 V HA 0.729 4.849 4.120 0.000 0.000 0.304 265 V C -1.243 174.704 176.094 -0.245 0.000 1.042 265 V CA -0.403 61.652 62.300 -0.408 0.000 0.877 265 V CB 1.783 33.194 31.823 -0.685 0.000 0.996 265 V HN 1.004 nan 8.190 nan 0.000 0.425 266 D N 2.893 123.190 120.400 -0.171 0.000 2.780 266 D HA 0.709 5.349 4.640 0.000 0.000 0.242 266 D C 0.053 176.326 176.300 -0.046 0.000 1.135 266 D CA 0.483 54.435 54.000 -0.080 0.000 0.859 266 D CB 2.022 42.806 40.800 -0.027 0.000 1.530 266 D HN 1.173 nan 8.370 nan 0.000 0.493 267 A N 3.245 126.030 122.820 -0.058 0.000 2.301 267 A HA -0.178 4.143 4.320 0.000 0.000 0.283 267 A C -0.207 177.286 177.584 -0.152 0.000 1.419 267 A CA 0.398 52.400 52.037 -0.058 0.000 0.730 267 A CB -2.170 16.852 19.000 0.037 0.000 1.161 267 A HN 0.481 nan 8.150 nan 0.000 0.356 268 I N 2.001 122.447 120.570 -0.205 0.000 2.337 268 I HA 0.225 4.395 4.170 0.000 0.000 0.291 268 I C 0.266 176.127 176.117 -0.427 0.000 1.046 268 I CA -0.335 60.760 61.300 -0.341 0.000 1.324 268 I CB 0.833 38.635 38.000 -0.331 0.000 1.409 268 I HN 0.480 nan 8.210 nan 0.000 0.494 269 N N 6.722 125.088 118.700 -0.556 0.000 2.372 269 N HA 0.378 5.118 4.740 0.000 0.000 0.285 269 N C -1.108 173.879 175.510 -0.871 0.000 1.008 269 N CA -0.442 52.259 53.050 -0.581 0.000 0.880 269 N CB 1.812 40.010 38.487 -0.482 0.000 1.239 269 N HN 0.293 nan 8.380 nan 0.000 0.484 270 F N 2.493 122.247 119.950 -0.327 0.000 2.335 270 F HA 0.260 4.787 4.527 0.000 0.000 0.365 270 F C 1.836 177.492 175.800 -0.240 0.000 1.122 270 F CA -0.589 57.266 58.000 -0.242 0.000 1.151 270 F CB 0.582 39.515 39.000 -0.111 0.000 1.282 270 F HN 0.460 nan 8.300 nan 0.000 0.513 271 H N 0.158 119.297 119.070 0.116 0.000 2.502 271 H HA 0.077 4.633 4.556 0.001 0.000 0.283 271 H C 0.120 175.504 175.328 0.093 0.000 1.015 271 H CA 0.769 56.867 56.048 0.083 0.000 1.298 271 H CB 0.402 30.202 29.762 0.064 0.000 1.411 271 H HN 0.427 nan 8.280 nan 0.000 0.556 272 D N -0.307 120.232 120.400 0.232 0.000 2.685 272 D HA 0.142 4.782 4.640 0.000 0.000 0.236 272 D C -0.820 175.568 176.300 0.147 0.000 1.233 272 D CA -0.624 53.463 54.000 0.145 0.000 0.760 272 D CB 1.912 42.798 40.800 0.143 0.000 1.410 272 D HN -0.073 nan 8.370 nan 0.000 0.439 273 K N 0.758 121.147 120.400 -0.017 0.000 2.276 273 K HA 0.496 4.816 4.320 0.000 0.000 0.259 273 K C -0.034 176.656 176.600 0.148 0.000 1.001 273 K CA -0.041 56.195 56.287 -0.086 0.000 0.927 273 K CB 0.806 33.010 32.500 -0.495 0.000 0.969 273 K HN 0.269 nan 8.250 nan 0.000 0.490 274 I N 1.896 122.573 120.570 0.178 0.000 2.418 274 I HA 0.307 4.477 4.170 0.000 0.000 0.287 274 I C -0.171 176.133 176.117 0.313 0.000 1.008 274 I CA -0.796 60.661 61.300 0.262 0.000 1.104 274 I CB 1.819 39.933 38.000 0.189 0.000 1.264 274 I HN 0.382 nan 8.210 nan 0.000 0.438 275 R N 4.215 124.901 120.500 0.310 0.000 2.536 275 R HA 0.386 4.726 4.340 0.000 0.000 0.279 275 R C -0.281 176.100 176.300 0.135 0.000 1.001 275 R CA -0.858 55.398 56.100 0.261 0.000 1.027 275 R CB 1.003 31.446 30.300 0.239 0.000 1.096 275 R HN 0.410 nan 8.270 nan 0.000 0.502 276 K N 0.828 121.264 120.400 0.059 0.000 2.548 276 K HA -0.123 4.197 4.320 0.000 0.000 0.277 276 K C 0.534 177.158 176.600 0.041 0.000 1.001 276 K CA 1.616 57.921 56.287 0.029 0.000 1.102 276 K CB 0.060 32.550 32.500 -0.016 0.000 0.848 276 K HN 0.911 nan 8.250 nan 0.000 0.487 277 G N 2.068 110.888 108.800 0.033 0.000 2.182 277 G HA2 -0.267 3.693 3.960 0.000 0.000 0.248 277 G HA3 -0.267 3.693 3.960 0.000 0.000 0.248 277 G C 0.018 174.942 174.900 0.041 0.000 1.042 277 G CA -0.180 44.935 45.100 0.025 0.000 0.775 277 G HN 0.598 nan 8.290 nan 0.000 0.501 278 C N -0.675 118.658 119.300 0.056 0.000 2.358 278 C HA 0.745 5.205 4.460 0.000 0.000 0.354 278 C C 0.937 175.945 174.990 0.030 0.000 1.183 278 C CA -0.757 58.294 59.018 0.055 0.000 2.150 278 C CB 1.681 29.468 27.740 0.079 0.000 2.361 278 C HN 0.438 nan 8.230 nan 0.000 0.535 279 V N 3.977 123.898 119.914 0.012 0.000 2.427 279 V HA 0.457 4.577 4.120 0.000 0.000 0.286 279 V C 0.065 176.162 176.094 0.006 0.000 1.034 279 V CA -0.169 62.134 62.300 0.005 0.000 0.893 279 V CB 1.206 33.024 31.823 -0.008 0.000 0.982 279 V HN 0.733 nan 8.190 nan 0.000 0.452 280 I N 1.460 122.054 120.570 0.041 0.000 2.441 280 I HA 0.684 4.854 4.170 0.000 0.000 0.295 280 I C -0.300 175.834 176.117 0.027 0.000 0.994 280 I CA -0.173 61.141 61.300 0.022 0.000 1.144 280 I CB 2.117 40.148 38.000 0.051 0.000 1.314 280 I HN 0.440 nan 8.210 nan 0.000 0.445 281 T N 7.240 121.789 114.554 -0.008 0.000 2.758 281 T HA 0.618 4.968 4.350 0.000 0.000 0.285 281 T C -0.268 174.426 174.700 -0.009 0.000 0.981 281 T CA -0.161 61.935 62.100 -0.005 0.000 0.965 281 T CB 1.107 69.964 68.868 -0.018 0.000 0.927 281 T HN 0.398 nan 8.240 nan 0.000 0.448 282 I N 3.546 124.113 120.570 -0.005 0.000 2.362 282 I HA 0.441 4.611 4.170 0.000 0.000 0.289 282 I C 0.246 176.348 176.117 -0.025 0.000 0.994 282 I CA -0.222 61.069 61.300 -0.015 0.000 1.158 282 I CB 1.733 39.721 38.000 -0.018 0.000 1.315 282 I HN 0.659 nan 8.210 nan 0.000 0.451 283 S N 3.525 119.209 115.700 -0.027 0.000 2.548 283 S HA 0.969 5.439 4.470 0.000 0.000 0.286 283 S C -0.443 174.139 174.600 -0.030 0.000 1.098 283 S CA -0.810 57.373 58.200 -0.028 0.000 0.930 283 S CB 1.974 65.163 63.200 -0.017 0.000 1.070 283 S HN 0.809 nan 8.310 nan 0.000 0.480 284 G N 0.895 109.675 108.800 -0.033 0.000 2.563 284 G HA2 0.810 4.770 3.960 0.000 0.000 0.302 284 G HA3 0.810 4.770 3.960 0.000 0.000 0.302 284 G C -1.232 173.666 174.900 -0.003 0.000 1.301 284 G CA -1.194 43.890 45.100 -0.026 0.000 0.965 284 G HN 1.029 nan 8.290 nan 0.000 0.480 285 R N 0.405 120.922 120.500 0.028 0.000 2.629 285 R HA 0.597 4.937 4.340 0.000 0.000 0.266 285 R C -1.109 175.233 176.300 0.070 0.000 1.051 285 R CA -1.046 55.081 56.100 0.045 0.000 0.895 285 R CB 1.440 31.774 30.300 0.057 0.000 1.246 285 R HN 0.509 nan 8.270 nan 0.000 0.459 286 M N 2.068 121.699 119.600 0.052 0.000 2.245 286 M HA 0.122 4.602 4.480 0.000 0.000 0.344 286 M C 0.603 176.959 176.300 0.093 0.000 1.170 286 M CA 0.922 56.244 55.300 0.037 0.000 1.135 286 M CB 1.266 33.839 32.600 -0.046 0.000 1.574 286 M HN 0.929 nan 8.290 nan 0.000 0.452 287 T N 1.574 116.196 114.554 0.114 0.000 3.019 287 T HA 0.310 4.660 4.350 0.000 0.000 0.247 287 T C -0.193 174.591 174.700 0.139 0.000 0.992 287 T CA -0.291 61.900 62.100 0.151 0.000 1.036 287 T CB 0.097 69.063 68.868 0.163 0.000 1.063 287 T HN 0.562 nan 8.240 nan 0.000 0.476 288 F N 2.287 122.127 119.950 -0.184 0.000 2.654 288 F HA 0.604 5.131 4.527 0.000 0.000 0.308 288 F C -1.755 173.844 175.800 -0.336 0.000 1.108 288 F CA -0.533 57.150 58.000 -0.528 0.000 0.957 288 F CB 1.939 40.514 39.000 -0.708 0.000 1.309 288 F HN 0.233 nan 8.300 nan 0.000 0.446 289 T N 0.923 114.634 114.554 -1.405 0.000 2.893 289 T HA 0.709 5.059 4.350 0.000 0.000 0.293 289 T C -0.463 173.320 174.700 -1.529 0.000 1.027 289 T CA -0.189 61.288 62.100 -1.038 0.000 0.988 289 T CB 1.382 70.005 68.868 -0.408 0.000 1.043 289 T HN 0.912 nan 8.240 nan 0.000 0.461 290 S N 1.435 116.558 115.700 -0.961 0.000 2.623 290 S HA 0.368 4.838 4.470 0.000 0.000 0.287 290 S C 1.212 175.626 174.600 -0.309 0.000 1.123 290 S CA -0.647 57.157 58.200 -0.658 0.000 1.016 290 S CB 0.555 63.320 63.200 -0.724 0.000 1.233 290 S HN 0.842 nan 8.310 nan 0.000 0.512 291 N N 0.286 118.891 118.700 -0.157 0.000 2.142 291 N HA -0.036 4.704 4.740 0.000 0.000 0.186 291 N C 0.907 176.393 175.510 -0.039 0.000 1.023 291 N CA 0.902 53.912 53.050 -0.066 0.000 0.852 291 N CB -0.121 38.359 38.487 -0.012 0.000 0.998 291 N HN 0.530 nan 8.380 nan 0.000 0.424 292 K N -0.028 120.361 120.400 -0.019 0.000 2.469 292 K HA 0.118 4.438 4.320 0.000 0.000 0.204 292 K C -0.675 175.943 176.600 0.031 0.000 1.047 292 K CA -0.231 56.067 56.287 0.018 0.000 1.072 292 K CB 1.118 33.645 32.500 0.045 0.000 0.863 292 K HN 0.105 nan 8.250 nan 0.000 0.530 293 S N -0.158 115.536 115.700 -0.009 0.000 2.564 293 S HA 0.622 5.092 4.470 0.000 0.000 0.274 293 S C -0.788 173.784 174.600 -0.047 0.000 1.124 293 S CA -0.980 57.238 58.200 0.029 0.000 0.869 293 S CB 1.771 65.038 63.200 0.113 0.000 1.105 293 S HN 0.007 nan 8.310 nan 0.000 0.472 294 M N 1.971 121.589 119.600 0.029 0.000 2.321 294 M HA 0.490 4.970 4.480 0.000 0.000 0.315 294 M C -0.591 175.768 176.300 0.098 0.000 1.052 294 M CA -0.290 55.000 55.300 -0.017 0.000 0.936 294 M CB 2.201 34.798 32.600 -0.006 0.000 1.639 294 M HN 0.836 nan 8.290 nan 0.000 0.433 295 E N 3.624 123.877 120.200 0.089 0.000 2.151 295 E HA 0.595 4.946 4.350 0.000 0.000 0.275 295 E C -1.624 175.095 176.600 0.197 0.000 0.936 295 E CA -0.452 56.062 56.400 0.191 0.000 0.777 295 E CB 1.270 31.087 29.700 0.195 0.000 1.108 295 E HN 0.609 nan 8.360 nan 0.000 0.401 296 I N 3.400 124.147 120.570 0.295 0.000 2.465 296 I HA 0.238 4.408 4.170 0.000 0.000 0.291 296 I C -0.113 176.213 176.117 0.349 0.000 1.014 296 I CA -0.685 60.770 61.300 0.259 0.000 1.093 296 I CB 1.941 40.052 38.000 0.185 0.000 1.267 296 I HN 0.506 nan 8.210 nan 0.000 0.431 297 E N 5.820 126.186 120.200 0.277 0.000 2.197 297 E HA 0.529 4.879 4.350 0.000 0.000 0.281 297 E C -1.582 175.053 176.600 0.058 0.000 0.995 297 E CA -0.553 55.955 56.400 0.179 0.000 0.808 297 E CB 1.562 31.384 29.700 0.203 0.000 1.093 297 E HN 0.375 nan 8.360 nan 0.000 0.394 298 V N 6.114 126.033 119.914 0.008 0.000 2.540 298 V HA 0.403 4.523 4.120 0.000 0.000 0.302 298 V C -0.212 175.856 176.094 -0.043 0.000 1.035 298 V CA -0.750 61.549 62.300 -0.003 0.000 0.873 298 V CB 1.406 33.245 31.823 0.028 0.000 0.992 298 V HN 0.645 nan 8.190 nan 0.000 0.428 299 L N 4.721 125.923 121.223 -0.035 0.000 2.346 299 L HA 0.755 5.095 4.340 0.000 0.000 0.274 299 L C -0.922 175.937 176.870 -0.018 0.000 1.007 299 L CA -0.960 53.861 54.840 -0.032 0.000 0.818 299 L CB 2.292 44.333 42.059 -0.030 0.000 1.284 299 L HN 0.361 nan 8.230 nan 0.000 0.424 300 V N 0.922 120.832 119.914 -0.007 0.000 2.444 300 V HA 0.452 4.573 4.120 0.000 0.000 0.294 300 V C -0.816 175.261 176.094 -0.029 0.000 1.022 300 V CA -0.704 61.593 62.300 -0.006 0.000 0.850 300 V CB 1.707 33.542 31.823 0.021 0.000 0.992 300 V HN 0.624 nan 8.190 nan 0.000 0.426 301 D N 2.861 123.222 120.400 -0.065 0.000 2.299 301 D HA 0.834 5.474 4.640 0.000 0.000 0.243 301 D C -0.306 175.863 176.300 -0.218 0.000 0.982 301 D CA -0.244 53.671 54.000 -0.142 0.000 0.924 301 D CB 2.543 43.283 40.800 -0.100 0.000 1.238 301 D HN 0.748 nan 8.370 nan 0.000 0.484 302 A N 1.107 123.665 122.820 -0.437 0.000 2.359 302 A HA 0.499 4.819 4.320 0.000 0.000 0.303 302 A C -1.311 176.086 177.584 -0.310 0.000 1.066 302 A CA -0.807 50.973 52.037 -0.428 0.000 0.730 302 A CB 1.121 19.718 19.000 -0.671 0.000 1.211 302 A HN 0.324 nan 8.150 nan 0.000 0.439 303 D N 3.550 123.884 120.400 -0.111 0.000 2.217 303 D HA 0.494 5.134 4.640 0.000 0.000 0.243 303 D C -2.707 173.612 176.300 0.032 0.000 1.054 303 D CA -1.153 52.836 54.000 -0.019 0.000 0.838 303 D CB 1.729 42.524 40.800 -0.007 0.000 1.162 303 D HN 0.186 nan 8.370 nan 0.000 0.472 304 P HA 0.072 nan 4.420 nan 0.000 0.271 304 P C 0.417 177.745 177.300 0.047 0.000 1.218 304 P CA -0.293 62.856 63.100 0.083 0.000 0.780 304 P CB 1.193 32.956 31.700 0.104 0.000 0.901 305 V N 1.915 121.851 119.914 0.037 0.000 3.548 305 V HA 0.042 4.162 4.120 0.000 0.000 0.279 305 V C 0.691 176.797 176.094 0.020 0.000 1.446 305 V CA 0.217 62.530 62.300 0.021 0.000 1.023 305 V CB 0.798 32.628 31.823 0.011 0.000 0.820 305 V HN 0.241 nan 8.190 nan 0.000 0.438 306 V N 0.596 120.527 119.914 0.027 0.000 3.264 306 V HA 0.210 4.331 4.120 0.000 0.000 0.304 306 V C -0.034 176.076 176.094 0.027 0.000 1.086 306 V CA -0.163 62.152 62.300 0.024 0.000 1.090 306 V CB 1.401 33.241 31.823 0.028 0.000 1.112 306 V HN 0.347 nan 8.190 nan 0.000 0.472 307 D N 1.510 121.923 120.400 0.022 0.000 2.396 307 D HA 0.503 5.143 4.640 0.000 0.000 0.225 307 D C -0.396 175.918 176.300 0.024 0.000 1.121 307 D CA 0.239 54.252 54.000 0.022 0.000 0.853 307 D CB 0.640 41.450 40.800 0.015 0.000 1.043 307 D HN 0.727 nan 8.370 nan 0.000 0.500 308 S N 0.807 116.524 115.700 0.030 0.000 2.556 308 S HA 0.482 4.952 4.470 0.000 0.000 0.271 308 S C -0.539 174.078 174.600 0.029 0.000 1.135 308 S CA -1.025 57.193 58.200 0.029 0.000 0.858 308 S CB 1.245 64.467 63.200 0.037 0.000 1.114 308 S HN 0.235 nan 8.310 nan 0.000 0.468 309 S N 1.800 117.513 115.700 0.022 0.000 2.700 309 S HA 0.474 4.944 4.470 0.000 0.000 0.321 309 S C -0.291 174.323 174.600 0.022 0.000 1.161 309 S CA -0.374 57.838 58.200 0.020 0.000 1.078 309 S CB -0.615 62.593 63.200 0.013 0.000 1.302 309 S HN 0.735 nan 8.310 nan 0.000 0.540 310 Q N 2.063 121.883 119.800 0.034 0.000 2.887 310 Q HA 0.121 4.461 4.340 0.000 0.000 0.211 310 Q C -1.422 174.626 176.000 0.080 0.000 0.879 310 Q CA -0.071 55.758 55.803 0.042 0.000 1.210 310 Q CB 1.207 29.966 28.738 0.034 0.000 1.663 310 Q HN 0.737 nan 8.270 nan 0.000 0.582 311 K N 1.420 121.871 120.400 0.085 0.000 2.102 311 K HA 0.354 4.674 4.320 0.000 0.000 0.244 311 K C 0.429 177.141 176.600 0.186 0.000 1.021 311 K CA -0.740 55.610 56.287 0.105 0.000 0.913 311 K CB 0.959 33.502 32.500 0.072 0.000 1.062 311 K HN 0.545 nan 8.250 nan 0.000 0.485 312 R N 1.500 122.075 120.500 0.125 0.000 2.538 312 R HA -0.127 4.213 4.340 0.000 0.000 0.273 312 R C -1.124 175.272 176.300 0.160 0.000 0.967 312 R CA 0.825 56.978 56.100 0.089 0.000 1.101 312 R CB 0.030 30.343 30.300 0.022 0.000 0.908 312 R HN 0.578 nan 8.270 nan 0.000 0.411 313 Y N 0.589 120.901 120.300 0.021 0.000 2.588 313 Y HA 0.448 4.998 4.550 0.000 0.000 0.343 313 Y C -1.116 174.798 175.900 0.023 0.000 1.065 313 Y CA -1.850 56.260 58.100 0.017 0.000 1.038 313 Y CB 0.662 39.135 38.460 0.022 0.000 1.297 313 Y HN 0.589 nan 8.280 nan 0.000 0.467 314 R N 1.637 122.213 120.500 0.126 0.000 2.316 314 R HA 0.664 5.004 4.340 0.000 0.000 0.314 314 R C -0.134 176.288 176.300 0.203 0.000 1.069 314 R CA 0.690 56.826 56.100 0.060 0.000 0.959 314 R CB 0.786 31.075 30.300 -0.018 0.000 0.987 314 R HN 0.964 nan 8.270 nan 0.000 0.446 315 A N 3.310 126.215 122.820 0.141 0.000 2.013 315 A HA 0.609 4.929 4.320 0.000 0.000 0.204 315 A C 0.212 177.943 177.584 0.244 0.000 1.262 315 A CA 0.757 52.938 52.037 0.239 0.000 0.800 315 A CB 0.118 19.189 19.000 0.120 0.000 0.909 315 A HN 0.805 nan 8.150 nan 0.000 0.472 316 A N -1.092 121.830 122.820 0.170 0.000 2.599 316 A HA 0.730 5.050 4.320 0.000 0.000 0.290 316 A C -0.610 176.958 177.584 -0.025 0.000 1.101 316 A CA 0.204 52.210 52.037 -0.052 0.000 0.674 316 A CB 0.602 19.500 19.000 -0.169 0.000 1.277 316 A HN 1.496 nan 8.150 nan 0.000 0.419 317 S N -1.094 114.492 115.700 -0.191 0.000 2.567 317 S HA 0.973 5.443 4.470 0.000 0.000 0.270 317 S C -0.676 173.768 174.600 -0.260 0.000 1.152 317 S CA -0.026 58.086 58.200 -0.146 0.000 0.835 317 S CB 1.040 64.218 63.200 -0.037 0.000 1.115 317 S HN 2.678 nan 8.310 nan 0.000 0.459 318 A N 0.569 123.222 122.820 -0.279 0.000 2.586 318 A HA 0.741 5.061 4.320 0.000 0.000 0.291 318 A C -2.192 175.174 177.584 -0.364 0.000 1.062 318 A CA -0.818 51.041 52.037 -0.297 0.000 0.666 318 A CB 0.675 19.572 19.000 -0.173 0.000 1.281 318 A HN 0.870 nan 8.150 nan 0.000 0.421 319 F N 0.978 120.929 119.950 0.001 0.000 2.347 319 F HA 0.564 5.091 4.527 0.000 0.000 0.366 319 F C -0.307 175.501 175.800 0.014 0.000 1.107 319 F CA -0.460 57.581 58.000 0.068 0.000 1.058 319 F CB 0.853 39.868 39.000 0.025 0.000 1.236 319 F HN 0.418 nan 8.300 nan 0.000 0.456 320 F N 1.306 121.374 119.950 0.196 0.000 2.399 320 F HA 0.400 4.927 4.527 0.000 0.000 0.342 320 F C 0.819 176.716 175.800 0.160 0.000 1.106 320 F CA -0.044 58.042 58.000 0.143 0.000 1.196 320 F CB 1.098 40.233 39.000 0.226 0.000 1.163 320 F HN 0.210 nan 8.300 nan 0.000 0.547 321 T N 3.032 117.686 114.554 0.168 0.000 2.815 321 T HA 0.394 4.745 4.350 0.000 0.000 0.289 321 T C -1.094 173.624 174.700 0.029 0.000 1.000 321 T CA -0.487 61.702 62.100 0.149 0.000 0.958 321 T CB 0.295 69.220 68.868 0.095 0.000 0.944 321 T HN 0.246 nan 8.240 nan 0.000 0.442 322 Y N 1.333 121.709 120.300 0.126 0.000 2.567 322 Y HA 0.761 5.312 4.550 0.000 0.000 0.333 322 Y C 0.122 176.066 175.900 0.073 0.000 1.106 322 Y CA -0.825 57.335 58.100 0.100 0.000 1.157 322 Y CB 1.571 40.083 38.460 0.087 0.000 1.277 322 Y HN 0.318 nan 8.280 nan 0.000 0.490 323 V N 0.692 120.754 119.914 0.247 0.000 3.007 323 V HA 0.472 4.592 4.120 0.000 0.000 0.311 323 V C -0.997 175.185 176.094 0.148 0.000 1.120 323 V CA -0.860 61.531 62.300 0.151 0.000 0.980 323 V CB 2.370 34.253 31.823 0.100 0.000 1.033 323 V HN 0.722 nan 8.190 nan 0.000 0.429 324 S N 4.282 120.045 115.700 0.106 0.000 2.454 324 S HA 0.814 5.284 4.470 0.000 0.000 0.306 324 S C -1.152 173.488 174.600 0.067 0.000 1.100 324 S CA -0.469 57.785 58.200 0.088 0.000 1.087 324 S CB 0.794 64.039 63.200 0.075 0.000 1.019 324 S HN 0.529 nan 8.310 nan 0.000 0.480 325 L N 3.794 125.053 121.223 0.061 0.000 2.346 325 L HA 0.545 4.885 4.340 0.000 0.000 0.274 325 L C 0.627 177.518 176.870 0.036 0.000 1.007 325 L CA -0.781 54.087 54.840 0.047 0.000 0.818 325 L CB 2.341 44.429 42.059 0.048 0.000 1.284 325 L HN 0.866 nan 8.230 nan 0.000 0.424 326 S N 0.525 116.243 115.700 0.029 0.000 2.634 326 S HA 0.055 4.525 4.470 0.000 0.000 0.261 326 S C 0.758 175.371 174.600 0.022 0.000 1.271 326 S CA -0.312 57.901 58.200 0.023 0.000 0.985 326 S CB 0.981 64.192 63.200 0.019 0.000 0.968 326 S HN 0.784 nan 8.310 nan 0.000 0.568 327 Q N 0.305 120.116 119.800 0.018 0.000 2.124 327 Q HA -0.202 4.138 4.340 0.000 0.000 0.202 327 Q C 1.494 177.504 176.000 0.016 0.000 0.977 327 Q CA 2.018 57.831 55.803 0.016 0.000 0.850 327 Q CB -0.320 28.426 28.738 0.013 0.000 0.901 327 Q HN 0.873 nan 8.270 nan 0.000 0.429 328 E N -0.973 119.236 120.200 0.015 0.000 2.274 328 E HA 0.011 4.361 4.350 0.000 0.000 0.194 328 E C 1.071 177.681 176.600 0.017 0.000 0.996 328 E CA 0.883 57.292 56.400 0.015 0.000 0.840 328 E CB -0.023 29.685 29.700 0.013 0.000 0.772 328 E HN 0.591 nan 8.360 nan 0.000 0.491 329 G N 0.336 109.148 108.800 0.020 0.000 2.148 329 G HA2 -0.231 3.729 3.960 0.000 0.000 0.203 329 G HA3 -0.231 3.729 3.960 0.000 0.000 0.203 329 G C 0.022 174.937 174.900 0.025 0.000 0.993 329 G CA -0.411 44.703 45.100 0.024 0.000 0.661 329 G HN 0.023 nan 8.290 nan 0.000 0.518 330 R N 0.737 121.251 120.500 0.023 0.000 2.500 330 R HA 0.659 4.999 4.340 0.000 0.000 0.275 330 R C 0.696 177.013 176.300 0.028 0.000 1.051 330 R CA 0.025 56.139 56.100 0.024 0.000 1.088 330 R CB 1.067 31.379 30.300 0.020 0.000 1.063 330 R HN 0.186 nan 8.270 nan 0.000 0.511 331 S N 2.208 117.926 115.700 0.031 0.000 2.505 331 S HA 0.291 4.761 4.470 0.000 0.000 0.276 331 S C -0.658 173.962 174.600 0.033 0.000 1.274 331 S CA -0.482 57.740 58.200 0.037 0.000 1.053 331 S CB 0.044 63.268 63.200 0.040 0.000 0.919 331 S HN 0.229 nan 8.310 nan 0.000 0.490 332 L N 7.333 128.577 121.223 0.036 0.000 2.334 332 L HA 0.594 4.934 4.340 0.000 0.000 0.275 332 L C -1.919 174.968 176.870 0.027 0.000 1.036 332 L CA -2.234 52.623 54.840 0.029 0.000 0.807 332 L CB 0.940 43.016 42.059 0.028 0.000 1.231 332 L HN 0.476 nan 8.230 nan 0.000 0.438 333 P HA 0.041 nan 4.420 nan 0.000 0.266 333 P C -0.687 176.623 177.300 0.015 0.000 1.195 333 P CA -0.006 63.102 63.100 0.013 0.000 0.768 333 P CB 0.765 32.468 31.700 0.006 0.000 0.838 334 V N 5.419 125.343 119.914 0.015 0.000 2.513 334 V HA 0.293 4.413 4.120 0.000 0.000 0.299 334 V C -2.076 174.043 176.094 0.041 0.000 1.035 334 V CA -2.249 60.074 62.300 0.039 0.000 0.889 334 V CB 1.484 33.331 31.823 0.039 0.000 0.988 334 V HN 0.495 nan 8.190 nan 0.000 0.440 335 P HA 0.049 nan 4.420 nan 0.000 0.261 335 P C -0.591 176.797 177.300 0.147 0.000 1.183 335 P CA -0.004 63.096 63.100 0.001 0.000 0.761 335 P CB 0.213 31.777 31.700 -0.227 0.000 0.785 336 Q N 1.909 121.744 119.800 0.058 0.000 2.364 336 Q HA 0.164 4.504 4.340 0.000 0.000 0.267 336 Q C -0.124 175.956 176.000 0.134 0.000 0.999 336 Q CA -0.307 55.536 55.803 0.067 0.000 0.886 336 Q CB 0.400 29.145 28.738 0.011 0.000 1.243 336 Q HN 0.368 nan 8.270 nan 0.000 0.415 337 L N 2.985 124.294 121.223 0.144 0.000 2.305 337 L HA 0.287 4.628 4.340 0.000 0.000 0.281 337 L C -0.695 176.217 176.870 0.071 0.000 1.085 337 L CA -0.462 54.481 54.840 0.171 0.000 0.813 337 L CB 1.144 43.303 42.059 0.167 0.000 1.157 337 L HN 0.387 nan 8.230 nan 0.000 0.436 338 V N 4.279 124.210 119.914 0.028 0.000 2.313 338 V HA 0.640 4.761 4.120 0.000 0.000 0.278 338 V C -2.465 173.602 176.094 -0.046 0.000 1.017 338 V CA -1.892 60.370 62.300 -0.064 0.000 0.823 338 V CB 0.528 32.314 31.823 -0.062 0.000 1.010 338 V HN 0.705 nan 8.190 nan 0.000 0.443 339 P HA 0.416 nan 4.420 nan 0.000 0.272 339 P C 0.171 177.447 177.300 -0.041 0.000 1.223 339 P CA -0.074 63.003 63.100 -0.038 0.000 0.784 339 P CB 1.340 32.996 31.700 -0.074 0.000 0.923 340 E N -0.890 119.307 120.200 -0.006 0.000 2.564 340 E HA 0.031 4.381 4.350 0.000 0.000 0.203 340 E C 0.525 177.126 176.600 0.002 0.000 0.867 340 E CA 0.281 56.678 56.400 -0.006 0.000 1.250 340 E CB 0.084 29.786 29.700 0.004 0.000 1.215 340 E HN 0.577 nan 8.360 nan 0.000 0.566 341 T N -0.567 113.997 114.554 0.016 0.000 2.810 341 T HA 0.141 4.491 4.350 0.000 0.000 0.277 341 T C 1.166 175.879 174.700 0.022 0.000 0.973 341 T CA -0.611 61.501 62.100 0.020 0.000 0.949 341 T CB 1.108 69.993 68.868 0.027 0.000 1.075 341 T HN -0.182 nan 8.240 nan 0.000 0.537 342 E N 0.896 121.109 120.200 0.023 0.000 2.038 342 E HA -0.154 4.196 4.350 0.000 0.000 0.195 342 E C 1.813 178.437 176.600 0.039 0.000 1.000 342 E CA 1.651 58.067 56.400 0.026 0.000 0.803 342 E CB -0.569 29.145 29.700 0.023 0.000 0.750 342 E HN 0.692 nan 8.360 nan 0.000 0.448 343 D N 0.935 121.361 120.400 0.045 0.000 2.144 343 D HA -0.120 4.520 4.640 0.000 0.000 0.199 343 D C 1.838 178.187 176.300 0.081 0.000 0.984 343 D CA 0.875 54.910 54.000 0.058 0.000 0.834 343 D CB -0.297 40.536 40.800 0.055 0.000 0.955 343 D HN 0.340 nan 8.370 nan 0.000 0.465 344 E N 0.424 120.671 120.200 0.079 0.000 2.150 344 E HA -0.118 4.232 4.350 0.000 0.000 0.193 344 E C 1.872 178.551 176.600 0.132 0.000 0.985 344 E CA 0.741 57.206 56.400 0.107 0.000 0.814 344 E CB 0.053 29.803 29.700 0.084 0.000 0.752 344 E HN 0.262 nan 8.360 nan 0.000 0.466 345 K N 0.800 121.249 120.400 0.082 0.000 2.155 345 K HA -0.099 4.221 4.320 0.000 0.000 0.203 345 K C 2.118 178.799 176.600 0.134 0.000 1.052 345 K CA 0.767 57.101 56.287 0.078 0.000 0.948 345 K CB 0.052 32.564 32.500 0.019 0.000 0.728 345 K HN -0.075 nan 8.250 nan 0.000 0.448 346 K N 1.257 121.719 120.400 0.103 0.000 2.001 346 K HA -0.096 4.224 4.320 0.000 0.000 0.208 346 K C 2.083 178.746 176.600 0.106 0.000 1.048 346 K CA 1.137 57.478 56.287 0.090 0.000 0.932 346 K CB 0.100 32.639 32.500 0.064 0.000 0.715 346 K HN -0.029 nan 8.250 nan 0.000 0.437 347 R N -0.483 120.090 120.500 0.122 0.000 2.096 347 R HA -0.144 4.196 4.340 0.000 0.000 0.235 347 R C 2.264 178.641 176.300 0.128 0.000 1.127 347 R CA 1.560 57.729 56.100 0.115 0.000 0.968 347 R CB -0.375 30.009 30.300 0.140 0.000 0.861 347 R HN 0.244 nan 8.270 nan 0.000 0.440 348 F N 1.887 121.876 119.950 0.066 0.000 2.134 348 F HA -0.219 4.309 4.527 0.001 0.000 0.299 348 F C 2.365 178.197 175.800 0.053 0.000 1.097 348 F CA 1.722 59.795 58.000 0.122 0.000 1.264 348 F CB -0.065 39.014 39.000 0.130 0.000 1.001 348 F HN -0.087 nan 8.300 nan 0.000 0.479 349 E N 0.689 121.052 120.200 0.272 0.000 2.031 349 E HA -0.221 4.129 4.350 0.000 0.000 0.193 349 E C 2.063 178.616 176.600 -0.078 0.000 0.994 349 E CA 2.010 58.480 56.400 0.117 0.000 0.800 349 E CB -0.318 29.444 29.700 0.103 0.000 0.752 349 E HN 0.550 nan 8.360 nan 0.000 0.447 350 E N -0.748 119.403 120.200 -0.082 0.000 2.085 350 E HA -0.176 4.174 4.350 0.000 0.000 0.194 350 E C 2.089 178.491 176.600 -0.331 0.000 0.994 350 E CA 1.020 57.324 56.400 -0.161 0.000 0.801 350 E CB -0.437 29.198 29.700 -0.108 0.000 0.743 350 E HN 0.422 nan 8.360 nan 0.000 0.453 351 G N 1.756 110.304 108.800 -0.420 0.000 2.476 351 G HA2 -0.360 3.600 3.960 0.000 0.000 0.218 351 G HA3 -0.360 3.600 3.960 0.000 0.000 0.218 351 G C 1.478 175.673 174.900 -1.174 0.000 1.164 351 G CA 1.095 45.779 45.100 -0.694 0.000 0.768 351 G HN 0.156 nan 8.290 nan 0.000 0.560 352 K N 0.433 120.051 120.400 -1.304 0.000 2.103 352 K HA -0.048 4.272 4.320 0.000 0.000 0.207 352 K C 2.617 178.931 176.600 -0.476 0.000 1.048 352 K CA 1.455 57.071 56.287 -1.118 0.000 0.930 352 K CB -0.631 31.606 32.500 -0.440 0.000 0.716 352 K HN 0.249 nan 8.250 nan 0.000 0.444 353 G N 1.164 109.759 108.800 -0.343 0.000 2.480 353 G HA2 -0.274 3.687 3.960 0.000 0.000 0.216 353 G HA3 -0.274 3.687 3.960 0.000 0.000 0.216 353 G C 1.440 176.213 174.900 -0.211 0.000 1.200 353 G CA 0.784 45.759 45.100 -0.207 0.000 0.782 353 G HN 0.308 nan 8.290 nan 0.000 0.554 354 R N -0.973 119.363 120.500 -0.273 0.000 2.127 354 R HA -0.141 4.199 4.340 0.000 0.000 0.238 354 R C 2.317 178.507 176.300 -0.183 0.000 1.134 354 R CA 1.473 57.429 56.100 -0.240 0.000 0.975 354 R CB -0.540 29.560 30.300 -0.335 0.000 0.865 354 R HN 0.561 nan 8.270 nan 0.000 0.447 355 Y N 1.478 121.565 120.300 -0.355 0.000 2.163 355 Y HA -0.159 4.391 4.550 0.000 0.000 0.288 355 Y C 1.956 177.771 175.900 -0.142 0.000 1.136 355 Y CA 1.402 59.362 58.100 -0.233 0.000 1.147 355 Y CB -0.296 37.993 38.460 -0.286 0.000 0.987 355 Y HN -0.089 nan 8.280 nan 0.000 0.509 356 L N 0.036 121.164 121.223 -0.158 0.000 2.012 356 L HA -0.290 4.050 4.340 0.000 0.000 0.210 356 L C 2.594 179.344 176.870 -0.200 0.000 1.073 356 L CA 1.869 56.597 54.840 -0.187 0.000 0.748 356 L CB -0.745 41.275 42.059 -0.064 0.000 0.891 356 L HN 0.280 nan 8.230 nan 0.000 0.431 357 Q N -0.654 119.051 119.800 -0.158 0.000 2.096 357 Q HA -0.232 4.108 4.340 0.000 0.000 0.204 357 Q C 2.345 178.260 176.000 -0.143 0.000 0.982 357 Q CA 1.714 57.440 55.803 -0.129 0.000 0.850 357 Q CB -0.130 28.545 28.738 -0.106 0.000 0.901 357 Q HN 0.487 nan 8.270 nan 0.000 0.422 358 M N 0.025 119.519 119.600 -0.176 0.000 2.159 358 M HA -0.192 4.288 4.480 0.000 0.000 0.263 358 M C 1.826 178.013 176.300 -0.188 0.000 1.063 358 M CA 1.138 56.340 55.300 -0.164 0.000 1.110 358 M CB -0.002 32.505 32.600 -0.155 0.000 1.374 358 M HN -0.044 nan 8.290 nan 0.000 0.411 359 K N 0.307 120.539 120.400 -0.280 0.000 2.097 359 K HA -0.035 4.285 4.320 0.000 0.000 0.206 359 K C 1.987 178.499 176.600 -0.147 0.000 1.049 359 K CA 1.556 57.698 56.287 -0.242 0.000 0.933 359 K CB -0.754 31.553 32.500 -0.322 0.000 0.717 359 K HN 0.346 nan 8.250 nan 0.000 0.442 360 A N 1.465 124.206 122.820 -0.132 0.000 1.826 360 A HA -0.148 4.172 4.320 0.000 0.000 0.214 360 A C 2.137 179.677 177.584 -0.074 0.000 1.212 360 A CA 1.643 53.627 52.037 -0.088 0.000 0.605 360 A CB -0.579 18.374 19.000 -0.078 0.000 0.861 360 A HN 0.283 nan 8.150 nan 0.000 0.447 361 K N -0.386 119.969 120.400 -0.075 0.000 2.374 361 K HA -0.183 4.137 4.320 0.000 0.000 0.202 361 K C 1.201 177.767 176.600 -0.057 0.000 1.044 361 K CA 1.458 57.708 56.287 -0.061 0.000 0.933 361 K CB -0.139 32.324 32.500 -0.061 0.000 0.745 361 K HN 0.349 nan 8.250 nan 0.000 0.474 362 R N 0.458 120.917 120.500 -0.067 0.000 2.555 362 R HA 0.128 4.468 4.340 0.000 0.000 0.272 362 R C -0.225 176.045 176.300 -0.049 0.000 1.089 362 R CA 0.066 56.131 56.100 -0.058 0.000 1.126 362 R CB 0.418 30.677 30.300 -0.068 0.000 1.250 362 R HN 0.217 nan 8.270 nan 0.000 0.551 363 Q N 0.000 119.773 119.800 -0.045 0.000 2.315 363 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 363 Q CA 0.000 55.781 55.803 -0.036 0.000 1.022 363 Q CB 0.000 28.715 28.738 -0.038 0.000 1.108 363 Q HN 0.000 nan 8.270 nan 0.000 0.481