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_C DATA FIRST_RESID 208 DATA SEQUENCE PEPNTVSYSQ SSLIHLVGPS DCTLHGFVHG GVTMKLMDEV AGIVAARHCK DATA SEQUENCE TNIVTASVDA INFHDKIRKG CVITISGRMT FTSNKSMEIE VLVDADPVVD DATA SEQUENCE SXQKRYRAAS 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 0.000 177.388 177.300 0.147 0.000 1.155 208 P CA 0.000 63.158 63.100 0.097 0.000 0.800 208 P CB 0.000 31.760 31.700 0.100 0.000 0.726 209 E N 3.436 123.679 120.200 0.073 0.000 2.413 209 E HA 0.124 4.474 4.350 -0.001 0.000 0.263 209 E C -2.002 174.537 176.600 -0.103 0.000 1.015 209 E CA -1.083 55.315 56.400 -0.003 0.000 0.916 209 E CB 0.137 29.818 29.700 -0.032 0.000 0.947 209 E HN 0.272 nan 8.360 nan 0.000 0.440 210 P HA 0.008 nan 4.420 nan 0.000 0.269 210 P C -0.115 176.871 177.300 -0.524 0.000 1.215 210 P CA -0.095 62.403 63.100 -1.004 0.000 0.780 210 P CB 0.460 31.642 31.700 -0.862 0.000 0.898 211 N N -3.103 115.296 118.700 -0.502 0.000 2.909 211 N HA -0.130 4.609 4.740 -0.001 0.000 0.242 211 N C 0.218 175.751 175.510 0.037 0.000 0.975 211 N CA 1.450 54.382 53.050 -0.197 0.000 0.921 211 N CB -2.187 36.174 38.487 -0.210 0.000 1.112 211 N HN 0.514 nan 8.380 nan 0.000 0.581 212 T N -0.702 113.879 114.554 0.045 0.000 2.936 212 T HA 0.530 4.880 4.350 -0.001 0.000 0.282 212 T C 1.791 176.595 174.700 0.172 0.000 1.003 212 T CA -0.046 62.112 62.100 0.097 0.000 1.005 212 T CB 1.658 70.567 68.868 0.068 0.000 1.097 212 T HN 0.057 nan 8.240 nan 0.000 0.532 213 V N 1.508 121.504 119.914 0.137 0.000 2.548 213 V HA 0.007 4.126 4.120 -0.001 0.000 0.249 213 V C 2.235 178.407 176.094 0.130 0.000 1.055 213 V CA 2.083 64.465 62.300 0.137 0.000 1.065 213 V CB -1.076 30.813 31.823 0.110 0.000 0.681 213 V HN 0.784 nan 8.190 nan 0.000 0.462 214 S N -0.244 115.526 115.700 0.117 0.000 2.399 214 S HA -0.186 4.283 4.470 -0.001 0.000 0.231 214 S C 1.707 176.373 174.600 0.110 0.000 1.022 214 S CA 1.933 60.189 58.200 0.093 0.000 0.983 214 S CB -0.724 62.523 63.200 0.078 0.000 0.803 214 S HN 0.843 nan 8.310 nan 0.000 0.480 215 Y N 2.802 123.121 120.300 0.031 0.000 2.207 215 Y HA -0.229 4.321 4.550 0.000 0.000 0.287 215 Y C 2.492 178.408 175.900 0.027 0.000 1.156 215 Y CA 1.592 59.707 58.100 0.024 0.000 1.182 215 Y CB -0.201 38.272 38.460 0.022 0.000 0.979 215 Y HN 0.384 nan 8.280 nan 0.000 0.521 216 S N -1.352 114.413 115.700 0.108 0.000 2.505 216 S HA 0.076 4.546 4.470 -0.001 0.000 0.216 216 S C 0.738 175.333 174.600 -0.007 0.000 1.018 216 S CA -0.424 57.798 58.200 0.037 0.000 0.911 216 S CB -0.382 62.934 63.200 0.194 0.000 0.818 216 S HN 0.468 nan 8.310 nan 0.000 0.497 217 Q N 1.807 121.616 119.800 0.015 0.000 2.398 217 Q HA 0.182 4.522 4.340 -0.001 0.000 0.329 217 Q C -0.961 175.021 176.000 -0.030 0.000 1.079 217 Q CA 0.515 56.320 55.803 0.002 0.000 1.041 217 Q CB 0.181 28.928 28.738 0.015 0.000 1.084 217 Q HN 0.452 nan 8.270 nan 0.000 0.386 218 S N 1.833 117.512 115.700 -0.035 0.000 2.564 218 S HA 0.719 5.188 4.470 -0.001 0.000 0.274 218 S C -1.503 173.071 174.600 -0.042 0.000 1.124 218 S CA -0.556 57.615 58.200 -0.048 0.000 0.869 218 S CB 2.036 65.197 63.200 -0.065 0.000 1.105 218 S HN 0.760 nan 8.310 nan 0.000 0.472 219 S N 1.233 116.910 115.700 -0.039 0.000 2.625 219 S HA 0.882 5.352 4.470 -0.001 0.000 0.271 219 S C -1.846 172.739 174.600 -0.025 0.000 1.161 219 S CA -0.753 57.428 58.200 -0.032 0.000 0.820 219 S CB 1.443 64.629 63.200 -0.023 0.000 1.137 219 S HN 0.784 nan 8.310 nan 0.000 0.470 220 L N 0.943 122.156 121.223 -0.016 0.000 2.545 220 L HA 0.694 5.033 4.340 -0.001 0.000 0.258 220 L C -1.995 174.887 176.870 0.019 0.000 0.942 220 L CA -0.745 54.095 54.840 -0.001 0.000 0.855 220 L CB 1.704 43.759 42.059 -0.008 0.000 1.374 220 L HN 0.873 nan 8.230 nan 0.000 0.411 221 I N 2.466 123.059 120.570 0.038 0.000 2.498 221 I HA 0.415 4.584 4.170 -0.001 0.000 0.290 221 I C -1.399 174.777 176.117 0.098 0.000 1.032 221 I CA -0.685 60.643 61.300 0.047 0.000 1.073 221 I CB 2.038 40.046 38.000 0.015 0.000 1.251 221 I HN 0.622 nan 8.210 nan 0.000 0.426 222 H N 5.396 124.463 119.070 -0.004 0.000 2.759 222 H HA 0.500 5.056 4.556 -0.000 0.000 0.354 222 H C -1.691 173.641 175.328 0.007 0.000 1.074 222 H CA -0.671 55.380 56.048 0.004 0.000 1.226 222 H CB 2.006 31.775 29.762 0.012 0.000 1.648 222 H HN 0.513 nan 8.280 nan 0.000 0.529 223 L N 6.417 127.336 121.223 -0.507 0.000 2.261 223 L HA 0.340 4.680 4.340 -0.001 0.000 0.289 223 L C -0.816 175.840 176.870 -0.356 0.000 1.059 223 L CA -0.412 54.246 54.840 -0.303 0.000 0.816 223 L CB 0.495 42.429 42.059 -0.208 0.000 1.191 223 L HN 0.577 nan 8.230 nan 0.000 0.431 224 V N 6.571 126.464 119.914 -0.035 0.000 2.486 224 V HA 0.165 4.284 4.120 -0.001 0.000 0.290 224 V C 1.238 177.348 176.094 0.027 0.000 0.991 224 V CA 0.917 63.274 62.300 0.094 0.000 1.142 224 V CB -0.668 31.224 31.823 0.115 0.000 0.926 224 V HN 0.961 nan 8.190 nan 0.000 0.472 225 G N 6.426 115.261 108.800 0.058 0.000 2.613 225 G HA2 0.575 4.534 3.960 -0.001 0.000 0.303 225 G HA3 0.575 4.534 3.960 -0.001 0.000 0.303 225 G C -1.530 173.398 174.900 0.045 0.000 1.312 225 G CA -0.799 44.318 45.100 0.028 0.000 1.036 225 G HN 0.521 nan 8.290 nan 0.000 0.513 226 P HA -0.022 nan 4.420 nan 0.000 0.227 226 P C 1.609 178.930 177.300 0.036 0.000 1.161 226 P CA 1.230 64.341 63.100 0.019 0.000 0.788 226 P CB 0.309 32.012 31.700 0.005 0.000 0.822 227 S N -1.494 114.240 115.700 0.056 0.000 2.603 227 S HA 0.021 4.491 4.470 -0.001 0.000 0.220 227 S C 1.123 175.791 174.600 0.113 0.000 0.967 227 S CA 0.203 58.448 58.200 0.075 0.000 0.920 227 S CB -0.828 62.412 63.200 0.066 0.000 0.773 227 S HN -0.059 nan 8.310 nan 0.000 0.529 228 D N 0.632 121.101 120.400 0.114 0.000 2.339 228 D HA 0.264 4.904 4.640 -0.001 0.000 0.217 228 D C -0.102 176.252 176.300 0.090 0.000 1.050 228 D CA 0.021 54.106 54.000 0.142 0.000 0.856 228 D CB 0.334 41.231 40.800 0.162 0.000 0.922 228 D HN 0.373 nan 8.370 nan 0.000 0.518 229 C N -0.097 119.214 119.300 0.018 0.000 2.529 229 C HA 0.476 4.936 4.460 -0.001 0.000 0.329 229 C C 0.978 175.813 174.990 -0.257 0.000 1.194 229 C CA -0.680 58.262 59.018 -0.127 0.000 1.779 229 C CB 1.932 29.632 27.740 -0.067 0.000 2.322 229 C HN 0.088 nan 8.230 nan 0.000 0.500 230 T N 0.307 114.625 114.554 -0.392 0.000 2.698 230 T HA 0.133 4.483 4.350 -0.001 0.000 0.295 230 T C 1.061 175.686 174.700 -0.124 0.000 1.007 230 T CA -0.145 61.790 62.100 -0.274 0.000 0.980 230 T CB 0.209 68.989 68.868 -0.145 0.000 1.036 230 T HN 0.550 nan 8.240 nan 0.000 0.526 231 L N 0.792 121.948 121.223 -0.111 0.000 2.291 231 L HA 0.136 4.475 4.340 -0.001 0.000 0.214 231 L C 0.885 177.523 176.870 -0.388 0.000 1.120 231 L CA 1.581 56.276 54.840 -0.241 0.000 0.799 231 L CB -0.594 41.291 42.059 -0.291 0.000 0.925 231 L HN 0.655 nan 8.230 nan 0.000 0.446 232 H N -2.486 116.499 119.070 -0.142 0.000 2.423 232 H HA 0.391 4.946 4.556 -0.001 0.000 0.309 232 H C 1.315 176.389 175.328 -0.424 0.000 1.584 232 H CA 0.142 56.033 56.048 -0.261 0.000 1.504 232 H CB -0.196 29.421 29.762 -0.242 0.000 1.740 232 H HN -0.092 nan 8.280 nan 0.000 0.744 233 G N -0.721 107.694 108.800 -0.641 0.000 2.956 233 G HA2 0.056 4.016 3.960 -0.001 0.000 0.207 233 G HA3 0.056 4.016 3.960 -0.001 0.000 0.207 233 G C -0.426 174.181 174.900 -0.489 0.000 1.162 233 G CA 0.045 44.782 45.100 -0.605 0.000 0.796 233 G HN 0.218 nan 8.290 nan 0.000 0.527 234 F N -1.033 118.908 119.950 -0.015 0.000 2.541 234 F HA 0.529 5.055 4.527 -0.001 0.000 0.331 234 F C 0.133 175.862 175.800 -0.117 0.000 1.057 234 F CA -1.418 56.556 58.000 -0.043 0.000 0.975 234 F CB 1.865 40.841 39.000 -0.041 0.000 1.246 234 F HN -0.317 nan 8.300 nan 0.000 0.484 235 V N 0.961 120.964 119.914 0.148 0.000 2.461 235 V HA 0.113 4.232 4.120 -0.001 0.000 0.275 235 V C -0.235 175.850 176.094 -0.016 0.000 1.047 235 V CA -0.733 61.586 62.300 0.031 0.000 0.955 235 V CB 0.293 32.174 31.823 0.096 0.000 0.988 235 V HN 0.623 nan 8.190 nan 0.000 0.471 236 H N 3.195 122.293 119.070 0.047 0.000 3.094 236 H HA 0.023 4.578 4.556 -0.001 0.000 0.320 236 H C 1.488 176.785 175.328 -0.051 0.000 1.000 236 H CA 0.791 56.836 56.048 -0.005 0.000 1.413 236 H CB 0.705 30.472 29.762 0.009 0.000 1.405 236 H HN 0.875 nan 8.280 nan 0.000 0.586 237 G N 2.996 111.770 108.800 -0.043 0.000 2.485 237 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.221 237 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.221 237 G C 1.834 176.773 174.900 0.066 0.000 1.115 237 G CA 0.705 45.693 45.100 -0.187 0.000 0.751 237 G HN 0.755 nan 8.290 nan 0.000 0.567 238 G N 0.386 109.231 108.800 0.075 0.000 2.402 238 G HA2 -0.130 3.829 3.960 -0.001 0.000 0.216 238 G HA3 -0.130 3.829 3.960 -0.001 0.000 0.216 238 G C 1.764 176.717 174.900 0.089 0.000 1.162 238 G CA 1.104 46.249 45.100 0.074 0.000 0.777 238 G HN 0.312 nan 8.290 nan 0.000 0.539 239 V N 1.099 121.073 119.914 0.099 0.000 2.255 239 V HA -0.209 3.910 4.120 -0.001 0.000 0.247 239 V C 3.188 179.318 176.094 0.059 0.000 1.051 239 V CA 2.450 64.790 62.300 0.067 0.000 1.018 239 V CB -1.022 30.852 31.823 0.085 0.000 0.641 239 V HN 0.398 nan 8.190 nan 0.000 0.445 240 T N -0.332 114.291 114.554 0.116 0.000 2.720 240 T HA -0.254 4.096 4.350 -0.001 0.000 0.268 240 T C 1.858 176.659 174.700 0.169 0.000 1.037 240 T CA 1.987 64.180 62.100 0.154 0.000 1.144 240 T CB -0.304 68.741 68.868 0.295 0.000 0.864 240 T HN 0.315 nan 8.240 nan 0.000 0.444 241 M N 0.371 120.099 119.600 0.214 0.000 2.132 241 M HA -0.028 4.452 4.480 -0.001 0.000 0.263 241 M C 2.397 178.805 176.300 0.180 0.000 1.065 241 M CA 1.396 56.833 55.300 0.228 0.000 1.122 241 M CB -0.210 32.528 32.600 0.229 0.000 1.365 241 M HN 0.081 nan 8.290 nan 0.000 0.411 242 K N 0.875 121.343 120.400 0.114 0.000 2.026 242 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 242 K C 1.734 178.352 176.600 0.029 0.000 1.048 242 K CA 1.354 57.684 56.287 0.072 0.000 0.929 242 K CB -0.168 32.355 32.500 0.038 0.000 0.713 242 K HN 0.279 nan 8.250 nan 0.000 0.439 243 L N 0.369 121.591 121.223 -0.002 0.000 2.083 243 L HA -0.196 4.144 4.340 -0.001 0.000 0.209 243 L C 2.587 179.429 176.870 -0.046 0.000 1.083 243 L CA 1.279 56.092 54.840 -0.044 0.000 0.752 243 L CB -0.315 41.696 42.059 -0.081 0.000 0.899 243 L HN 0.299 nan 8.230 nan 0.000 0.433 244 M N -0.600 118.996 119.600 -0.006 0.000 2.159 244 M HA -0.228 4.252 4.480 -0.001 0.000 0.263 244 M C 1.847 177.943 176.300 -0.340 0.000 1.063 244 M CA 1.850 57.105 55.300 -0.075 0.000 1.110 244 M CB -0.442 32.232 32.600 0.124 0.000 1.374 244 M HN 0.191 nan 8.290 nan 0.000 0.411 245 D N 0.231 120.531 120.400 -0.166 0.000 2.149 245 D HA -0.144 4.496 4.640 -0.001 0.000 0.201 245 D C 1.761 177.967 176.300 -0.156 0.000 0.972 245 D CA 1.209 55.076 54.000 -0.221 0.000 0.835 245 D CB 0.168 41.062 40.800 0.157 0.000 0.966 245 D HN 0.329 nan 8.370 nan 0.000 0.476 246 E N -0.573 119.571 120.200 -0.093 0.000 2.058 246 E HA -0.156 4.193 4.350 -0.001 0.000 0.194 246 E C 2.226 178.749 176.600 -0.128 0.000 0.997 246 E CA 1.063 57.417 56.400 -0.077 0.000 0.801 246 E CB 0.104 29.775 29.700 -0.050 0.000 0.746 246 E HN 0.158 nan 8.360 nan 0.000 0.450 247 V N 1.091 120.910 119.914 -0.159 0.000 2.261 247 V HA -0.283 3.836 4.120 -0.001 0.000 0.246 247 V C 2.313 178.275 176.094 -0.221 0.000 1.047 247 V CA 1.838 64.041 62.300 -0.161 0.000 1.015 247 V CB -0.814 30.928 31.823 -0.135 0.000 0.642 247 V HN 0.356 nan 8.190 nan 0.000 0.446 248 A N 0.608 123.226 122.820 -0.336 0.000 1.917 248 A HA -0.183 4.136 4.320 -0.001 0.000 0.219 248 A C 2.403 179.699 177.584 -0.480 0.000 1.182 248 A CA 2.226 54.052 52.037 -0.352 0.000 0.633 248 A CB -1.310 17.383 19.000 -0.512 0.000 0.819 248 A HN 0.564 nan 8.150 nan 0.000 0.448 249 G N -0.372 108.161 108.800 -0.446 0.000 2.422 249 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.218 249 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.218 249 G C 1.525 176.228 174.900 -0.328 0.000 1.146 249 G CA 1.063 45.848 45.100 -0.525 0.000 0.769 249 G HN 0.488 nan 8.290 nan 0.000 0.547 250 I N 0.214 120.657 120.570 -0.212 0.000 2.202 250 I HA -0.142 4.027 4.170 -0.001 0.000 0.242 250 I C 2.793 178.828 176.117 -0.136 0.000 1.091 250 I CA 0.424 61.639 61.300 -0.142 0.000 1.368 250 I CB -0.200 37.737 38.000 -0.105 0.000 1.058 250 I HN 0.022 nan 8.210 nan 0.000 0.410 251 V N 1.094 120.918 119.914 -0.151 0.000 2.252 251 V HA -0.370 3.749 4.120 -0.001 0.000 0.249 251 V C 2.732 178.775 176.094 -0.085 0.000 1.056 251 V CA 2.186 64.427 62.300 -0.099 0.000 1.022 251 V CB -1.154 30.617 31.823 -0.087 0.000 0.641 251 V HN 0.526 nan 8.190 nan 0.000 0.445 252 A N -0.031 122.663 122.820 -0.211 0.000 1.873 252 A HA -0.232 4.088 4.320 -0.001 0.000 0.218 252 A C 2.456 180.004 177.584 -0.060 0.000 1.193 252 A CA 2.663 54.589 52.037 -0.185 0.000 0.629 252 A CB -1.042 17.668 19.000 -0.483 0.000 0.826 252 A HN 0.638 nan 8.150 nan 0.000 0.447 253 A N -0.401 122.356 122.820 -0.104 0.000 1.883 253 A HA -0.220 4.100 4.320 -0.001 0.000 0.217 253 A C 2.242 179.838 177.584 0.021 0.000 1.186 253 A CA 1.696 53.712 52.037 -0.035 0.000 0.624 253 A CB -0.559 18.408 19.000 -0.055 0.000 0.822 253 A HN 0.503 nan 8.150 nan 0.000 0.444 254 R N -1.320 119.191 120.500 0.018 0.000 2.091 254 R HA -0.198 4.141 4.340 -0.001 0.000 0.238 254 R C 2.159 178.582 176.300 0.205 0.000 1.136 254 R CA 1.973 58.106 56.100 0.054 0.000 0.959 254 R CB -0.882 29.400 30.300 -0.029 0.000 0.856 254 R HN 0.882 nan 8.270 nan 0.000 0.437 255 H N -0.722 118.411 119.070 0.105 0.000 2.436 255 H HA 0.002 4.557 4.556 -0.001 0.000 0.294 255 H C 1.693 177.058 175.328 0.062 0.000 1.048 255 H CA 1.492 57.616 56.048 0.126 0.000 1.353 255 H CB 0.178 29.984 29.762 0.074 0.000 1.414 255 H HN 0.104 nan 8.280 nan 0.000 0.536 256 C N 0.555 119.937 119.300 0.138 0.000 2.611 256 C HA 0.147 4.607 4.460 -0.001 0.000 0.282 256 C C 0.647 175.652 174.990 0.024 0.000 1.321 256 C CA 0.142 59.203 59.018 0.072 0.000 1.747 256 C CB -0.072 27.727 27.740 0.097 0.000 2.124 256 C HN 0.642 nan 8.230 nan 0.000 0.531 257 K N 0.883 121.305 120.400 0.037 0.000 3.035 257 K HA -0.213 4.107 4.320 -0.001 0.000 0.262 257 K C 0.020 176.631 176.600 0.019 0.000 1.024 257 K CA 1.058 57.361 56.287 0.027 0.000 0.748 257 K CB -2.127 30.386 32.500 0.021 0.000 1.247 257 K HN 0.612 nan 8.250 nan 0.000 0.482 258 T N -0.697 113.872 114.554 0.025 0.000 2.754 258 T HA 0.312 4.662 4.350 -0.001 0.000 0.296 258 T C -1.368 173.349 174.700 0.028 0.000 1.205 258 T CA -0.732 61.383 62.100 0.025 0.000 1.009 258 T CB 1.685 70.570 68.868 0.030 0.000 1.368 258 T HN 0.265 nan 8.240 nan 0.000 0.509 259 N N 0.916 119.636 118.700 0.032 0.000 2.513 259 N HA 0.442 5.182 4.740 -0.001 0.000 0.268 259 N C -0.544 175.001 175.510 0.059 0.000 1.180 259 N CA -0.040 53.033 53.050 0.040 0.000 0.948 259 N CB -0.209 38.301 38.487 0.038 0.000 1.083 259 N HN 0.603 nan 8.380 nan 0.000 0.455 260 I N 0.182 120.797 120.570 0.075 0.000 2.828 260 I HA 0.698 4.867 4.170 -0.001 0.000 0.302 260 I C -0.678 175.561 176.117 0.203 0.000 1.101 260 I CA -1.290 60.089 61.300 0.132 0.000 1.031 260 I CB 1.894 39.946 38.000 0.087 0.000 1.231 260 I HN 0.231 nan 8.210 nan 0.000 0.427 261 V N -0.310 119.767 119.914 0.272 0.000 3.007 261 V HA 0.656 4.776 4.120 -0.001 0.000 0.311 261 V C -0.089 176.087 176.094 0.137 0.000 1.120 261 V CA -0.582 61.855 62.300 0.229 0.000 0.980 261 V CB 1.460 33.346 31.823 0.106 0.000 1.033 261 V HN 0.852 nan 8.190 nan 0.000 0.429 262 T N 2.711 117.202 114.554 -0.106 0.000 2.834 262 T HA 0.538 4.888 4.350 -0.001 0.000 0.298 262 T C 1.089 175.661 174.700 -0.214 0.000 0.966 262 T CA 0.499 62.293 62.100 -0.511 0.000 1.141 262 T CB 1.371 70.038 68.868 -0.334 0.000 0.905 262 T HN 1.277 nan 8.240 nan 0.000 0.535 263 A N 3.426 126.126 122.820 -0.199 0.000 1.920 263 A HA 0.449 4.769 4.320 -0.001 0.000 0.209 263 A C 1.185 178.717 177.584 -0.085 0.000 1.229 263 A CA 0.421 52.410 52.037 -0.080 0.000 0.671 263 A CB 0.076 19.063 19.000 -0.021 0.000 0.886 263 A HN 0.899 nan 8.150 nan 0.000 0.461 264 S N -1.895 113.738 115.700 -0.111 0.000 2.547 264 S HA 0.612 5.082 4.470 -0.001 0.000 0.270 264 S C -1.302 173.192 174.600 -0.177 0.000 1.150 264 S CA -0.564 57.568 58.200 -0.113 0.000 0.850 264 S CB 1.506 64.664 63.200 -0.070 0.000 1.118 264 S HN 0.534 nan 8.310 nan 0.000 0.461 265 V N 1.717 121.486 119.914 -0.241 0.000 2.495 265 V HA 0.711 4.831 4.120 -0.001 0.000 0.298 265 V C -1.083 174.862 176.094 -0.249 0.000 1.031 265 V CA -0.420 61.627 62.300 -0.422 0.000 0.871 265 V CB 1.673 33.084 31.823 -0.686 0.000 0.988 265 V HN 0.995 nan 8.190 nan 0.000 0.432 266 D N 2.982 123.276 120.400 -0.176 0.000 2.787 266 D HA 0.688 5.328 4.640 -0.001 0.000 0.246 266 D C 0.049 176.325 176.300 -0.039 0.000 1.150 266 D CA 0.470 54.422 54.000 -0.080 0.000 0.864 266 D CB 1.927 42.711 40.800 -0.027 0.000 1.481 266 D HN 1.131 nan 8.370 nan 0.000 0.509 267 A N 3.466 126.253 122.820 -0.056 0.000 2.546 267 A HA -0.183 4.137 4.320 -0.001 0.000 0.295 267 A C -0.082 177.417 177.584 -0.142 0.000 1.455 267 A CA 0.293 52.298 52.037 -0.054 0.000 0.730 267 A CB -2.249 16.775 19.000 0.039 0.000 1.111 267 A HN 0.508 nan 8.150 nan 0.000 0.411 268 I N 1.763 122.217 120.570 -0.194 0.000 2.363 268 I HA 0.130 4.300 4.170 -0.001 0.000 0.292 268 I C 0.347 176.228 176.117 -0.394 0.000 1.075 268 I CA -0.162 60.947 61.300 -0.319 0.000 1.333 268 I CB 0.410 38.229 38.000 -0.302 0.000 1.415 268 I HN 0.443 nan 8.210 nan 0.000 0.502 269 N N 6.897 125.296 118.700 -0.501 0.000 2.408 269 N HA 0.357 5.096 4.740 -0.001 0.000 0.280 269 N C -0.977 174.043 175.510 -0.818 0.000 1.002 269 N CA -0.402 52.317 53.050 -0.551 0.000 0.907 269 N CB 1.618 39.805 38.487 -0.500 0.000 1.161 269 N HN 0.291 nan 8.380 nan 0.000 0.488 270 F N 2.460 122.225 119.950 -0.309 0.000 2.335 270 F HA 0.245 4.772 4.527 -0.001 0.000 0.365 270 F C 1.841 177.505 175.800 -0.227 0.000 1.122 270 F CA -0.587 57.280 58.000 -0.221 0.000 1.151 270 F CB 0.572 39.511 39.000 -0.102 0.000 1.282 270 F HN 0.465 nan 8.300 nan 0.000 0.513 271 H N 0.187 119.327 119.070 0.116 0.000 2.502 271 H HA 0.071 4.627 4.556 -0.000 0.000 0.283 271 H C 0.153 175.538 175.328 0.094 0.000 1.015 271 H CA 0.781 56.879 56.048 0.084 0.000 1.298 271 H CB 0.424 30.225 29.762 0.065 0.000 1.411 271 H HN 0.432 nan 8.280 nan 0.000 0.556 272 D N -0.328 120.219 120.400 0.244 0.000 2.683 272 D HA 0.156 4.795 4.640 -0.001 0.000 0.246 272 D C -0.816 175.572 176.300 0.147 0.000 1.238 272 D CA -0.626 53.462 54.000 0.148 0.000 0.759 272 D CB 1.951 42.836 40.800 0.142 0.000 1.349 272 D HN -0.077 nan 8.370 nan 0.000 0.426 273 K N 0.640 121.030 120.400 -0.016 0.000 2.219 273 K HA 0.533 4.853 4.320 -0.001 0.000 0.258 273 K C -0.105 176.581 176.600 0.143 0.000 1.008 273 K CA -0.100 56.132 56.287 -0.092 0.000 0.928 273 K CB 0.868 33.065 32.500 -0.506 0.000 0.983 273 K HN 0.265 nan 8.250 nan 0.000 0.484 274 I N 2.921 123.599 120.570 0.180 0.000 2.418 274 I HA 0.297 4.467 4.170 -0.001 0.000 0.287 274 I C 0.123 176.431 176.117 0.318 0.000 1.008 274 I CA -0.970 60.490 61.300 0.267 0.000 1.104 274 I CB 1.224 39.343 38.000 0.197 0.000 1.264 274 I HN 0.556 nan 8.210 nan 0.000 0.438 275 R N 4.677 125.371 120.500 0.324 0.000 2.705 275 R HA 0.554 4.893 4.340 -0.001 0.000 0.246 275 R C -0.429 175.956 176.300 0.140 0.000 1.142 275 R CA -1.082 55.182 56.100 0.275 0.000 1.114 275 R CB 0.561 31.015 30.300 0.257 0.000 1.256 275 R HN 0.387 nan 8.270 nan 0.000 0.536 276 K N 0.197 120.634 120.400 0.061 0.000 2.511 276 K HA 0.048 4.368 4.320 -0.001 0.000 0.280 276 K C 0.504 177.130 176.600 0.043 0.000 1.008 276 K CA 1.580 57.886 56.287 0.033 0.000 1.050 276 K CB 0.059 32.551 32.500 -0.013 0.000 0.889 276 K HN 0.909 nan 8.250 nan 0.000 0.484 277 G N 2.041 110.863 108.800 0.037 0.000 2.212 277 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.255 277 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.255 277 G C -0.032 174.895 174.900 0.044 0.000 1.062 277 G CA -0.299 44.818 45.100 0.028 0.000 0.815 277 G HN 0.586 nan 8.290 nan 0.000 0.497 278 C N -0.915 118.420 119.300 0.058 0.000 2.401 278 C HA 0.800 5.260 4.460 -0.001 0.000 0.356 278 C C 0.825 175.835 174.990 0.033 0.000 1.192 278 C CA -0.723 58.329 59.018 0.057 0.000 2.028 278 C CB 1.869 29.659 27.740 0.082 0.000 2.344 278 C HN 0.454 nan 8.230 nan 0.000 0.525 279 V N 3.453 123.376 119.914 0.015 0.000 2.459 279 V HA 0.492 4.611 4.120 -0.001 0.000 0.295 279 V C -0.066 176.033 176.094 0.007 0.000 1.029 279 V CA -0.217 62.087 62.300 0.007 0.000 0.874 279 V CB 1.359 33.177 31.823 -0.008 0.000 0.985 279 V HN 0.728 nan 8.190 nan 0.000 0.438 280 I N 1.366 121.962 120.570 0.043 0.000 2.441 280 I HA 0.675 4.845 4.170 -0.001 0.000 0.295 280 I C -0.303 175.829 176.117 0.024 0.000 0.994 280 I CA -0.170 61.143 61.300 0.020 0.000 1.144 280 I CB 2.149 40.178 38.000 0.049 0.000 1.314 280 I HN 0.447 nan 8.210 nan 0.000 0.445 281 T N 7.329 121.876 114.554 -0.012 0.000 2.749 281 T HA 0.584 4.934 4.350 -0.001 0.000 0.287 281 T C -0.213 174.479 174.700 -0.013 0.000 0.970 281 T CA -0.133 61.962 62.100 -0.008 0.000 0.980 281 T CB 0.932 69.787 68.868 -0.021 0.000 0.924 281 T HN 0.392 nan 8.240 nan 0.000 0.456 282 I N 3.783 124.349 120.570 -0.007 0.000 2.330 282 I HA 0.372 4.542 4.170 -0.001 0.000 0.289 282 I C 0.380 176.480 176.117 -0.028 0.000 1.001 282 I CA -0.188 61.101 61.300 -0.019 0.000 1.193 282 I CB 1.414 39.401 38.000 -0.022 0.000 1.345 282 I HN 0.625 nan 8.210 nan 0.000 0.461 283 S N 3.676 119.358 115.700 -0.030 0.000 2.513 283 S HA 0.960 5.429 4.470 -0.001 0.000 0.299 283 S C -0.328 174.253 174.600 -0.032 0.000 1.087 283 S CA -0.794 57.388 58.200 -0.030 0.000 1.012 283 S CB 1.929 65.116 63.200 -0.020 0.000 1.044 283 S HN 0.760 nan 8.310 nan 0.000 0.485 284 G N 1.030 109.809 108.800 -0.035 0.000 2.574 284 G HA2 0.814 4.774 3.960 -0.001 0.000 0.299 284 G HA3 0.814 4.774 3.960 -0.001 0.000 0.299 284 G C -1.139 173.759 174.900 -0.002 0.000 1.298 284 G CA -1.224 43.861 45.100 -0.027 0.000 0.952 284 G HN 1.032 nan 8.290 nan 0.000 0.477 285 R N 0.125 120.642 120.500 0.028 0.000 2.663 285 R HA 0.616 4.955 4.340 -0.001 0.000 0.267 285 R C -1.218 175.127 176.300 0.074 0.000 1.038 285 R CA -1.042 55.086 56.100 0.048 0.000 0.886 285 R CB 1.417 31.752 30.300 0.058 0.000 1.249 285 R HN 0.506 nan 8.270 nan 0.000 0.463 286 M N 1.812 121.451 119.600 0.064 0.000 2.238 286 M HA 0.177 4.657 4.480 -0.001 0.000 0.347 286 M C 0.569 176.933 176.300 0.107 0.000 1.173 286 M CA 0.788 56.118 55.300 0.051 0.000 1.147 286 M CB 1.394 33.982 32.600 -0.019 0.000 1.547 286 M HN 0.918 nan 8.290 nan 0.000 0.455 287 T N 1.337 115.967 114.554 0.127 0.000 3.028 287 T HA 0.317 4.666 4.350 -0.001 0.000 0.250 287 T C -0.203 174.595 174.700 0.164 0.000 0.979 287 T CA -0.280 61.920 62.100 0.166 0.000 1.004 287 T CB 0.090 69.065 68.868 0.178 0.000 1.120 287 T HN 0.554 nan 8.240 nan 0.000 0.482 288 F N 2.325 122.181 119.950 -0.157 0.000 2.641 288 F HA 0.586 5.113 4.527 -0.001 0.000 0.308 288 F C -1.700 173.912 175.800 -0.313 0.000 1.105 288 F CA -0.552 57.163 58.000 -0.474 0.000 0.964 288 F CB 1.889 40.481 39.000 -0.681 0.000 1.294 288 F HN 0.217 nan 8.300 nan 0.000 0.442 289 T N 1.150 114.917 114.554 -1.311 0.000 2.876 289 T HA 0.712 5.062 4.350 -0.001 0.000 0.289 289 T C -0.338 173.432 174.700 -1.550 0.000 1.014 289 T CA -0.151 61.329 62.100 -1.034 0.000 0.986 289 T CB 1.450 70.075 68.868 -0.405 0.000 1.021 289 T HN 0.891 nan 8.240 nan 0.000 0.458 290 S N 1.491 116.597 115.700 -0.990 0.000 2.561 290 S HA 0.350 4.820 4.470 -0.001 0.000 0.282 290 S C 1.205 175.613 174.600 -0.320 0.000 1.123 290 S CA -0.605 57.184 58.200 -0.684 0.000 1.011 290 S CB 0.455 63.204 63.200 -0.752 0.000 1.244 290 S HN 0.843 nan 8.310 nan 0.000 0.503 291 N N 0.157 118.763 118.700 -0.158 0.000 2.216 291 N HA 0.005 4.745 4.740 -0.001 0.000 0.183 291 N C 0.969 176.454 175.510 -0.042 0.000 1.017 291 N CA 0.769 53.779 53.050 -0.067 0.000 0.861 291 N CB -0.097 38.384 38.487 -0.010 0.000 0.986 291 N HN 0.519 nan 8.380 nan 0.000 0.428 292 K N -0.013 120.371 120.400 -0.026 0.000 2.447 292 K HA 0.113 4.433 4.320 -0.001 0.000 0.205 292 K C -0.555 176.057 176.600 0.019 0.000 1.059 292 K CA -0.212 56.082 56.287 0.011 0.000 1.065 292 K CB 1.143 33.668 32.500 0.041 0.000 0.885 292 K HN 0.091 nan 8.250 nan 0.000 0.545 293 S N -0.048 115.635 115.700 -0.028 0.000 2.595 293 S HA 0.654 5.123 4.470 -0.001 0.000 0.281 293 S C -0.757 173.801 174.600 -0.070 0.000 1.117 293 S CA -0.949 57.254 58.200 0.005 0.000 0.873 293 S CB 1.820 65.072 63.200 0.086 0.000 1.108 293 S HN 0.004 nan 8.310 nan 0.000 0.477 294 M N 1.889 121.497 119.600 0.013 0.000 2.321 294 M HA 0.494 4.974 4.480 -0.001 0.000 0.315 294 M C -0.667 175.688 176.300 0.091 0.000 1.052 294 M CA -0.284 55.000 55.300 -0.027 0.000 0.936 294 M CB 2.263 34.846 32.600 -0.029 0.000 1.639 294 M HN 0.829 nan 8.290 nan 0.000 0.433 295 E N 3.516 123.766 120.200 0.084 0.000 2.151 295 E HA 0.622 4.972 4.350 -0.001 0.000 0.275 295 E C -1.655 175.062 176.600 0.196 0.000 0.936 295 E CA -0.465 56.046 56.400 0.185 0.000 0.777 295 E CB 1.333 31.145 29.700 0.186 0.000 1.108 295 E HN 0.619 nan 8.360 nan 0.000 0.401 296 I N 3.458 124.202 120.570 0.290 0.000 2.498 296 I HA 0.215 4.384 4.170 -0.001 0.000 0.290 296 I C -0.205 176.118 176.117 0.343 0.000 1.032 296 I CA -0.652 60.801 61.300 0.255 0.000 1.073 296 I CB 1.978 40.089 38.000 0.186 0.000 1.251 296 I HN 0.501 nan 8.210 nan 0.000 0.426 297 E N 6.053 126.419 120.200 0.277 0.000 2.200 297 E HA 0.488 4.838 4.350 -0.001 0.000 0.283 297 E C -1.521 175.106 176.600 0.046 0.000 1.015 297 E CA -0.521 55.973 56.400 0.158 0.000 0.819 297 E CB 1.405 31.205 29.700 0.166 0.000 1.081 297 E HN 0.369 nan 8.360 nan 0.000 0.397 298 V N 6.245 126.164 119.914 0.007 0.000 2.495 298 V HA 0.409 4.529 4.120 -0.001 0.000 0.298 298 V C -0.131 175.935 176.094 -0.047 0.000 1.031 298 V CA -0.733 61.561 62.300 -0.010 0.000 0.871 298 V CB 1.388 33.221 31.823 0.016 0.000 0.988 298 V HN 0.646 nan 8.190 nan 0.000 0.432 299 L N 4.732 125.930 121.223 -0.041 0.000 2.362 299 L HA 0.750 5.090 4.340 -0.001 0.000 0.271 299 L C -0.973 175.882 176.870 -0.026 0.000 1.002 299 L CA -0.926 53.891 54.840 -0.040 0.000 0.818 299 L CB 2.318 44.354 42.059 -0.039 0.000 1.298 299 L HN 0.348 nan 8.230 nan 0.000 0.420 300 V N 1.040 120.945 119.914 -0.015 0.000 2.444 300 V HA 0.458 4.578 4.120 -0.001 0.000 0.294 300 V C -0.843 175.229 176.094 -0.038 0.000 1.022 300 V CA -0.697 61.595 62.300 -0.014 0.000 0.850 300 V CB 1.862 33.692 31.823 0.012 0.000 0.992 300 V HN 0.628 nan 8.190 nan 0.000 0.426 301 D N 2.814 123.169 120.400 -0.074 0.000 2.299 301 D HA 0.829 5.469 4.640 -0.001 0.000 0.243 301 D C -0.325 175.837 176.300 -0.229 0.000 0.982 301 D CA -0.223 53.686 54.000 -0.152 0.000 0.924 301 D CB 2.539 43.273 40.800 -0.108 0.000 1.238 301 D HN 0.750 nan 8.370 nan 0.000 0.484 302 A N 1.174 123.721 122.820 -0.454 0.000 2.359 302 A HA 0.501 4.820 4.320 -0.001 0.000 0.303 302 A C -1.304 176.091 177.584 -0.316 0.000 1.066 302 A CA -0.808 50.969 52.037 -0.434 0.000 0.730 302 A CB 1.156 19.771 19.000 -0.642 0.000 1.211 302 A HN 0.326 nan 8.150 nan 0.000 0.439 303 D N 3.534 123.867 120.400 -0.112 0.000 2.217 303 D HA 0.496 5.135 4.640 -0.001 0.000 0.243 303 D C -2.697 173.623 176.300 0.033 0.000 1.054 303 D CA -1.139 52.850 54.000 -0.019 0.000 0.838 303 D CB 1.738 42.533 40.800 -0.008 0.000 1.162 303 D HN 0.189 nan 8.370 nan 0.000 0.472 304 P HA 0.073 nan 4.420 nan 0.000 0.272 304 P C 0.307 177.636 177.300 0.048 0.000 1.223 304 P CA -0.325 62.825 63.100 0.084 0.000 0.784 304 P CB 1.053 32.816 31.700 0.106 0.000 0.923 305 V N 1.766 121.703 119.914 0.039 0.000 3.166 305 V HA 0.073 4.192 4.120 -0.001 0.000 0.332 305 V C 0.373 176.479 176.094 0.020 0.000 1.434 305 V CA 0.004 62.317 62.300 0.022 0.000 1.121 305 V CB 0.642 32.472 31.823 0.012 0.000 1.062 305 V HN 0.383 nan 8.190 nan 0.000 0.489 306 V N -3.618 116.312 119.914 0.027 0.000 3.184 306 V HA 0.728 4.848 4.120 -0.001 0.000 0.308 306 V C 0.364 176.472 176.094 0.024 0.000 1.243 306 V CA -0.429 61.884 62.300 0.022 0.000 1.058 306 V CB 0.770 32.608 31.823 0.024 0.000 1.183 306 V HN 0.191 nan 8.190 nan 0.000 0.471 307 D N 0.528 120.940 120.400 0.020 0.000 2.472 307 D HA 0.406 5.046 4.640 -0.001 0.000 0.248 307 D C 0.453 176.769 176.300 0.026 0.000 1.174 307 D CA 1.019 55.031 54.000 0.020 0.000 0.883 307 D CB 0.531 41.340 40.800 0.015 0.000 1.149 307 D HN 1.102 nan 8.370 nan 0.000 0.488 311 K N 0.232 120.689 120.400 0.095 0.000 2.502 311 K HA 0.643 4.963 4.320 -0.001 0.000 0.252 311 K C 0.298 177.011 176.600 0.188 0.000 1.043 311 K CA -0.997 55.354 56.287 0.108 0.000 0.999 311 K CB 1.437 33.980 32.500 0.073 0.000 1.343 311 K HN 0.309 nan 8.250 nan 0.000 0.513 312 R N 0.517 121.092 120.500 0.125 0.000 2.570 312 R HA 0.037 4.376 4.340 -0.001 0.000 0.277 312 R C -1.250 175.145 176.300 0.159 0.000 1.039 312 R CA -0.045 56.108 56.100 0.089 0.000 1.065 312 R CB 0.062 30.372 30.300 0.017 0.000 0.964 312 R HN 0.729 nan 8.270 nan 0.000 0.428 313 Y N 0.576 120.885 120.300 0.017 0.000 2.588 313 Y HA 0.461 5.011 4.550 -0.000 0.000 0.343 313 Y C -1.111 174.796 175.900 0.013 0.000 1.065 313 Y CA -1.830 56.276 58.100 0.010 0.000 1.038 313 Y CB 0.653 39.122 38.460 0.016 0.000 1.297 313 Y HN 0.573 nan 8.280 nan 0.000 0.467 314 R N 1.544 122.115 120.500 0.119 0.000 2.347 314 R HA 0.674 5.013 4.340 -0.001 0.000 0.304 314 R C -0.200 176.213 176.300 0.187 0.000 1.072 314 R CA 0.692 56.815 56.100 0.038 0.000 0.980 314 R CB 0.836 31.101 30.300 -0.059 0.000 0.986 314 R HN 0.971 nan 8.270 nan 0.000 0.448 315 A N 3.246 126.149 122.820 0.139 0.000 2.026 315 A HA 0.626 4.945 4.320 -0.001 0.000 0.201 315 A C 0.170 177.915 177.584 0.269 0.000 1.318 315 A CA 0.723 52.907 52.037 0.246 0.000 0.857 315 A CB 0.096 19.166 19.000 0.117 0.000 0.939 315 A HN 0.794 nan 8.150 nan 0.000 0.476 316 A N -1.042 121.891 122.820 0.188 0.000 2.588 316 A HA 0.772 5.092 4.320 -0.001 0.000 0.290 316 A C -0.618 176.970 177.584 0.006 0.000 1.136 316 A CA 0.195 52.231 52.037 -0.001 0.000 0.681 316 A CB 0.687 19.580 19.000 -0.179 0.000 1.282 316 A HN 1.542 nan 8.150 nan 0.000 0.421 317 S N -1.416 114.187 115.700 -0.163 0.000 2.578 317 S HA 0.940 5.409 4.470 -0.001 0.000 0.272 317 S C -0.701 173.754 174.600 -0.241 0.000 1.145 317 S CA -0.042 58.079 58.200 -0.132 0.000 0.835 317 S CB 0.875 64.060 63.200 -0.024 0.000 1.104 317 S HN 2.677 nan 8.310 nan 0.000 0.458 318 A N 0.513 123.173 122.820 -0.267 0.000 2.586 318 A HA 0.746 5.066 4.320 -0.001 0.000 0.291 318 A C -2.237 175.146 177.584 -0.335 0.000 1.062 318 A CA -0.818 51.056 52.037 -0.270 0.000 0.666 318 A CB 0.679 19.591 19.000 -0.147 0.000 1.281 318 A HN 0.904 nan 8.150 nan 0.000 0.421 319 F N 0.928 120.880 119.950 0.002 0.000 2.347 319 F HA 0.585 5.112 4.527 -0.000 0.000 0.366 319 F C -0.328 175.491 175.800 0.032 0.000 1.107 319 F CA -0.412 57.632 58.000 0.073 0.000 1.058 319 F CB 1.015 40.030 39.000 0.025 0.000 1.236 319 F HN 0.431 nan 8.300 nan 0.000 0.456 320 F N 1.266 121.336 119.950 0.201 0.000 2.375 320 F HA 0.472 4.999 4.527 0.000 0.000 0.333 320 F C 0.702 176.598 175.800 0.160 0.000 1.104 320 F CA -0.229 57.857 58.000 0.142 0.000 1.149 320 F CB 1.273 40.402 39.000 0.214 0.000 1.190 320 F HN 0.205 nan 8.300 nan 0.000 0.533 321 T N 2.512 117.171 114.554 0.175 0.000 2.815 321 T HA 0.402 4.752 4.350 -0.001 0.000 0.289 321 T C -1.226 173.474 174.700 0.001 0.000 1.000 321 T CA -0.556 61.625 62.100 0.135 0.000 0.958 321 T CB 0.395 69.315 68.868 0.087 0.000 0.944 321 T HN 0.256 nan 8.240 nan 0.000 0.442 322 Y N 1.214 121.585 120.300 0.118 0.000 2.528 322 Y HA 0.730 5.280 4.550 -0.000 0.000 0.335 322 Y C -0.008 175.931 175.900 0.066 0.000 1.093 322 Y CA -0.857 57.299 58.100 0.093 0.000 1.134 322 Y CB 1.720 40.228 38.460 0.080 0.000 1.253 322 Y HN 0.331 nan 8.280 nan 0.000 0.478 323 V N 1.233 121.282 119.914 0.225 0.000 2.876 323 V HA 0.415 4.535 4.120 -0.001 0.000 0.312 323 V C -0.775 175.405 176.094 0.142 0.000 1.085 323 V CA -0.865 61.521 62.300 0.142 0.000 0.945 323 V CB 2.249 34.128 31.823 0.093 0.000 1.017 323 V HN 0.741 nan 8.190 nan 0.000 0.428 324 S N 5.254 121.016 115.700 0.103 0.000 2.480 324 S HA 0.735 5.205 4.470 -0.001 0.000 0.286 324 S C -0.944 173.695 174.600 0.065 0.000 1.180 324 S CA -0.464 57.787 58.200 0.085 0.000 1.075 324 S CB 0.355 63.599 63.200 0.073 0.000 0.996 324 S HN 0.533 nan 8.310 nan 0.000 0.487 325 L N 4.086 125.345 121.223 0.060 0.000 2.346 325 L HA 0.510 4.849 4.340 -0.001 0.000 0.274 325 L C 0.701 177.593 176.870 0.037 0.000 1.007 325 L CA -0.808 54.060 54.840 0.047 0.000 0.818 325 L CB 2.262 44.350 42.059 0.049 0.000 1.284 325 L HN 0.859 nan 8.230 nan 0.000 0.424 326 S N 1.258 116.976 115.700 0.030 0.000 2.626 326 S HA 0.212 4.682 4.470 -0.001 0.000 0.257 326 S C 1.070 175.683 174.600 0.022 0.000 1.288 326 S CA 0.380 58.594 58.200 0.023 0.000 0.980 326 S CB 1.212 64.424 63.200 0.019 0.000 0.975 326 S HN 0.689 nan 8.310 nan 0.000 0.577 327 Q N -0.161 119.650 119.800 0.018 0.000 2.124 327 Q HA -0.015 4.325 4.340 -0.001 0.000 0.202 327 Q C 2.455 178.465 176.000 0.017 0.000 0.977 327 Q CA 2.501 58.314 55.803 0.017 0.000 0.850 327 Q CB -2.216 26.530 28.738 0.013 0.000 0.901 327 Q HN 1.156 nan 8.270 nan 0.000 0.429 328 E N -0.714 119.496 120.200 0.016 0.000 2.268 328 E HA 0.276 4.626 4.350 -0.001 0.000 0.195 328 E C 1.886 178.496 176.600 0.018 0.000 0.995 328 E CA 1.444 57.853 56.400 0.015 0.000 0.836 328 E CB -0.653 29.055 29.700 0.013 0.000 0.763 328 E HN 1.868 nan 8.360 nan 0.000 0.491 329 G N -0.542 108.270 108.800 0.021 0.000 2.148 329 G HA2 -0.154 3.806 3.960 -0.001 0.000 0.203 329 G HA3 -0.154 3.806 3.960 -0.001 0.000 0.203 329 G C 0.370 175.285 174.900 0.025 0.000 0.993 329 G CA 0.126 45.240 45.100 0.024 0.000 0.661 329 G HN 0.407 nan 8.290 nan 0.000 0.518 330 R N 0.707 121.221 120.500 0.023 0.000 2.500 330 R HA 0.669 5.008 4.340 -0.001 0.000 0.275 330 R C 0.590 176.907 176.300 0.029 0.000 1.051 330 R CA -0.702 55.413 56.100 0.024 0.000 1.088 330 R CB 1.049 31.361 30.300 0.020 0.000 1.063 330 R HN 0.190 nan 8.270 nan 0.000 0.511 331 S N 1.893 117.611 115.700 0.030 0.000 2.505 331 S HA 0.309 4.778 4.470 -0.001 0.000 0.276 331 S C -0.529 174.091 174.600 0.033 0.000 1.274 331 S CA -0.491 57.730 58.200 0.036 0.000 1.053 331 S CB 0.077 63.301 63.200 0.039 0.000 0.919 331 S HN 0.208 nan 8.310 nan 0.000 0.490 332 L N 7.127 128.371 121.223 0.035 0.000 2.334 332 L HA 0.598 4.937 4.340 -0.001 0.000 0.275 332 L C -1.915 174.971 176.870 0.027 0.000 1.036 332 L CA -2.217 52.640 54.840 0.028 0.000 0.807 332 L CB 0.865 42.940 42.059 0.028 0.000 1.231 332 L HN 0.470 nan 8.230 nan 0.000 0.438 333 P HA 0.045 nan 4.420 nan 0.000 0.267 333 P C -0.711 176.599 177.300 0.016 0.000 1.200 333 P CA -0.021 63.087 63.100 0.013 0.000 0.772 333 P CB 0.732 32.436 31.700 0.007 0.000 0.855 334 V N 5.121 125.045 119.914 0.016 0.000 2.513 334 V HA 0.293 4.412 4.120 -0.001 0.000 0.299 334 V C -2.067 174.054 176.094 0.046 0.000 1.035 334 V CA -2.162 60.163 62.300 0.040 0.000 0.889 334 V CB 1.431 33.276 31.823 0.037 0.000 0.988 334 V HN 0.506 nan 8.190 nan 0.000 0.440 335 P HA 0.063 nan 4.420 nan 0.000 0.261 335 P C -0.568 176.821 177.300 0.148 0.000 1.183 335 P CA -0.040 63.066 63.100 0.010 0.000 0.761 335 P CB 0.227 31.811 31.700 -0.195 0.000 0.785 336 Q N 1.810 121.643 119.800 0.056 0.000 2.392 336 Q HA 0.161 4.501 4.340 -0.001 0.000 0.262 336 Q C -0.143 175.938 176.000 0.134 0.000 1.003 336 Q CA -0.330 55.512 55.803 0.064 0.000 0.888 336 Q CB 0.418 29.159 28.738 0.006 0.000 1.260 336 Q HN 0.371 nan 8.270 nan 0.000 0.435 337 L N 2.986 124.297 121.223 0.147 0.000 2.290 337 L HA 0.253 4.592 4.340 -0.001 0.000 0.284 337 L C -0.667 176.235 176.870 0.053 0.000 1.078 337 L CA -0.434 54.511 54.840 0.175 0.000 0.815 337 L CB 1.045 43.210 42.059 0.177 0.000 1.162 337 L HN 0.385 nan 8.230 nan 0.000 0.435 338 V N 4.489 124.411 119.914 0.013 0.000 2.311 338 V HA 0.639 4.759 4.120 -0.001 0.000 0.275 338 V C -2.427 173.633 176.094 -0.056 0.000 1.022 338 V CA -1.883 60.371 62.300 -0.077 0.000 0.830 338 V CB 0.478 32.258 31.823 -0.070 0.000 1.012 338 V HN 0.706 nan 8.190 nan 0.000 0.452 339 P HA 0.428 nan 4.420 nan 0.000 0.274 339 P C 0.145 177.419 177.300 -0.044 0.000 1.231 339 P CA -0.125 62.947 63.100 -0.047 0.000 0.790 339 P CB 1.369 33.020 31.700 -0.082 0.000 0.951 340 E N -0.851 119.345 120.200 -0.007 0.000 2.564 340 E HA 0.029 4.379 4.350 -0.001 0.000 0.203 340 E C 0.549 177.150 176.600 0.002 0.000 0.867 340 E CA 0.267 56.662 56.400 -0.008 0.000 1.250 340 E CB 0.019 29.721 29.700 0.003 0.000 1.215 340 E HN 0.576 nan 8.360 nan 0.000 0.566 341 T N -0.449 114.114 114.554 0.016 0.000 2.770 341 T HA 0.125 4.475 4.350 -0.001 0.000 0.281 341 T C 1.168 175.882 174.700 0.023 0.000 0.981 341 T CA -0.567 61.545 62.100 0.020 0.000 0.955 341 T CB 0.991 69.876 68.868 0.028 0.000 1.060 341 T HN -0.175 nan 8.240 nan 0.000 0.531 342 E N 0.857 121.071 120.200 0.024 0.000 2.017 342 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 342 E C 1.851 178.476 176.600 0.041 0.000 0.997 342 E CA 1.561 57.977 56.400 0.027 0.000 0.804 342 E CB -0.575 29.140 29.700 0.025 0.000 0.757 342 E HN 0.689 nan 8.360 nan 0.000 0.448 343 D N 0.953 121.381 120.400 0.046 0.000 2.178 343 D HA -0.118 4.522 4.640 -0.001 0.000 0.201 343 D C 1.818 178.167 176.300 0.082 0.000 0.980 343 D CA 0.824 54.860 54.000 0.060 0.000 0.842 343 D CB -0.265 40.569 40.800 0.055 0.000 0.948 343 D HN 0.328 nan 8.370 nan 0.000 0.472 344 E N 0.400 120.648 120.200 0.079 0.000 2.106 344 E HA -0.113 4.237 4.350 -0.001 0.000 0.192 344 E C 1.886 178.566 176.600 0.133 0.000 0.984 344 E CA 0.736 57.199 56.400 0.106 0.000 0.806 344 E CB 0.085 29.833 29.700 0.080 0.000 0.750 344 E HN 0.260 nan 8.360 nan 0.000 0.458 345 K N 0.835 121.285 120.400 0.084 0.000 2.103 345 K HA -0.113 4.206 4.320 -0.001 0.000 0.204 345 K C 2.147 178.830 176.600 0.138 0.000 1.052 345 K CA 0.827 57.165 56.287 0.085 0.000 0.945 345 K CB 0.012 32.528 32.500 0.027 0.000 0.722 345 K HN -0.075 nan 8.250 nan 0.000 0.443 346 K N 1.359 121.821 120.400 0.104 0.000 2.002 346 K HA -0.131 4.188 4.320 -0.001 0.000 0.209 346 K C 2.112 178.777 176.600 0.109 0.000 1.048 346 K CA 1.301 57.643 56.287 0.092 0.000 0.930 346 K CB 0.061 32.601 32.500 0.066 0.000 0.714 346 K HN -0.011 nan 8.250 nan 0.000 0.438 347 R N -0.533 120.042 120.500 0.125 0.000 2.105 347 R HA -0.146 4.194 4.340 -0.001 0.000 0.239 347 R C 2.278 178.658 176.300 0.134 0.000 1.135 347 R CA 1.565 57.738 56.100 0.121 0.000 0.967 347 R CB -0.375 30.012 30.300 0.145 0.000 0.861 347 R HN 0.256 nan 8.270 nan 0.000 0.442 348 F N 1.861 121.855 119.950 0.074 0.000 2.134 348 F HA -0.213 4.314 4.527 -0.001 0.000 0.299 348 F C 2.357 178.198 175.800 0.069 0.000 1.097 348 F CA 1.681 59.761 58.000 0.133 0.000 1.264 348 F CB -0.030 39.052 39.000 0.137 0.000 1.001 348 F HN -0.087 nan 8.300 nan 0.000 0.479 349 E N 0.723 121.075 120.200 0.254 0.000 2.031 349 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 349 E C 2.050 178.596 176.600 -0.089 0.000 0.994 349 E CA 2.017 58.482 56.400 0.107 0.000 0.800 349 E CB -0.329 29.432 29.700 0.102 0.000 0.752 349 E HN 0.545 nan 8.360 nan 0.000 0.447 350 E N -0.779 119.370 120.200 -0.086 0.000 2.118 350 E HA -0.159 4.191 4.350 -0.001 0.000 0.195 350 E C 2.036 178.439 176.600 -0.329 0.000 0.992 350 E CA 0.933 57.237 56.400 -0.160 0.000 0.804 350 E CB -0.336 29.303 29.700 -0.101 0.000 0.741 350 E HN 0.414 nan 8.360 nan 0.000 0.458 351 G N 1.749 110.297 108.800 -0.419 0.000 2.421 351 G HA2 -0.325 3.634 3.960 -0.001 0.000 0.216 351 G HA3 -0.325 3.634 3.960 -0.001 0.000 0.216 351 G C 1.462 175.639 174.900 -1.205 0.000 1.171 351 G CA 0.900 45.581 45.100 -0.698 0.000 0.775 351 G HN 0.135 nan 8.290 nan 0.000 0.543 352 K N 0.378 119.961 120.400 -1.362 0.000 2.074 352 K HA -0.082 4.238 4.320 -0.001 0.000 0.209 352 K C 2.604 178.907 176.600 -0.495 0.000 1.048 352 K CA 1.580 57.183 56.287 -1.140 0.000 0.926 352 K CB -0.679 31.569 32.500 -0.421 0.000 0.713 352 K HN 0.240 nan 8.250 nan 0.000 0.444 353 G N 1.075 109.664 108.800 -0.352 0.000 2.514 353 G HA2 -0.286 3.674 3.960 -0.001 0.000 0.217 353 G HA3 -0.286 3.674 3.960 -0.001 0.000 0.217 353 G C 1.456 176.222 174.900 -0.224 0.000 1.198 353 G CA 0.940 45.910 45.100 -0.218 0.000 0.780 353 G HN 0.328 nan 8.290 nan 0.000 0.565 354 R N -1.029 119.297 120.500 -0.288 0.000 2.127 354 R HA -0.105 4.234 4.340 -0.001 0.000 0.238 354 R C 2.329 178.516 176.300 -0.188 0.000 1.134 354 R CA 1.345 57.296 56.100 -0.249 0.000 0.975 354 R CB -0.535 29.561 30.300 -0.341 0.000 0.865 354 R HN 0.542 nan 8.270 nan 0.000 0.447 355 Y N 1.592 121.671 120.300 -0.369 0.000 2.145 355 Y HA -0.181 4.369 4.550 -0.000 0.000 0.286 355 Y C 1.918 177.730 175.900 -0.148 0.000 1.145 355 Y CA 1.428 59.383 58.100 -0.240 0.000 1.148 355 Y CB -0.316 37.965 38.460 -0.299 0.000 0.981 355 Y HN -0.080 nan 8.280 nan 0.000 0.507 356 L N -0.061 121.037 121.223 -0.208 0.000 2.017 356 L HA -0.289 4.051 4.340 -0.001 0.000 0.208 356 L C 2.609 179.348 176.870 -0.218 0.000 1.073 356 L CA 1.876 56.579 54.840 -0.229 0.000 0.745 356 L CB -0.749 41.254 42.059 -0.094 0.000 0.894 356 L HN 0.267 nan 8.230 nan 0.000 0.432 357 Q N -0.634 119.066 119.800 -0.167 0.000 2.096 357 Q HA -0.243 4.096 4.340 -0.001 0.000 0.204 357 Q C 2.338 178.251 176.000 -0.145 0.000 0.982 357 Q CA 1.781 57.504 55.803 -0.134 0.000 0.850 357 Q CB -0.144 28.529 28.738 -0.109 0.000 0.901 357 Q HN 0.482 nan 8.270 nan 0.000 0.422 358 M N 0.054 119.552 119.600 -0.171 0.000 2.159 358 M HA -0.197 4.282 4.480 -0.001 0.000 0.263 358 M C 1.951 178.143 176.300 -0.180 0.000 1.063 358 M CA 1.252 56.459 55.300 -0.156 0.000 1.110 358 M CB -0.054 32.461 32.600 -0.140 0.000 1.374 358 M HN 0.002 nan 8.290 nan 0.000 0.411 359 K N 0.128 120.365 120.400 -0.272 0.000 2.097 359 K HA -0.078 4.241 4.320 -0.001 0.000 0.206 359 K C 2.030 178.541 176.600 -0.148 0.000 1.049 359 K CA 1.484 57.627 56.287 -0.241 0.000 0.933 359 K CB -0.346 31.947 32.500 -0.344 0.000 0.717 359 K HN 0.333 nan 8.250 nan 0.000 0.442 360 A N 1.698 124.437 122.820 -0.135 0.000 1.832 360 A HA -0.201 4.119 4.320 -0.001 0.000 0.214 360 A C 2.184 179.723 177.584 -0.076 0.000 1.200 360 A CA 1.866 53.847 52.037 -0.092 0.000 0.610 360 A CB -0.516 18.435 19.000 -0.082 0.000 0.842 360 A HN 0.186 nan 8.150 nan 0.000 0.444 361 K N 0.042 120.396 120.400 -0.077 0.000 2.049 361 K HA -0.207 4.112 4.320 -0.001 0.000 0.219 361 K C 1.741 178.307 176.600 -0.056 0.000 1.056 361 K CA 2.084 58.334 56.287 -0.062 0.000 0.946 361 K CB -0.252 32.210 32.500 -0.063 0.000 0.723 361 K HN 0.377 nan 8.250 nan 0.000 0.453 362 R N 0.295 120.756 120.500 -0.065 0.000 4.624 362 R HA -0.006 4.334 4.340 -0.001 0.000 0.214 362 R C 0.840 177.109 176.300 -0.051 0.000 2.026 362 R CA 0.373 56.440 56.100 -0.055 0.000 1.676 362 R CB -0.114 30.149 30.300 -0.061 0.000 1.291 362 R HN 0.404 nan 8.270 nan 0.000 0.739 363 Q N -1.524 118.248 119.800 -0.046 0.000 2.225 363 Q HA 0.157 4.496 4.340 -0.001 0.000 0.230 363 Q C 0.256 176.238 176.000 -0.031 0.000 0.729 363 Q CA 0.546 56.325 55.803 -0.040 0.000 0.918 363 Q CB 1.299 30.009 28.738 -0.048 0.000 1.262 363 Q HN 0.522 nan 8.270 nan 0.000 0.473 364 G N -0.745 108.036 108.800 -0.031 0.000 2.214 364 G HA2 0.191 4.151 3.960 -0.001 0.000 0.200 364 G HA3 0.191 4.151 3.960 -0.001 0.000 0.200 364 G C -0.395 174.491 174.900 -0.023 0.000 1.126 364 G CA 0.119 45.205 45.100 -0.025 0.000 1.284 364 G HN 0.897 nan 8.290 nan 0.000 0.493 365 H N 0.000 119.058 119.070 -0.020 0.000 2.539 365 H HA 0.000 4.556 4.556 -0.001 0.000 0.296 365 H CA 0.000 56.037 56.048 -0.019 0.000 1.023 365 H CB 0.000 29.751 29.762 -0.018 0.000 1.292 365 H HN 0.000 nan 8.280 nan 0.000 0.496