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 2gwx_1_B DATA FIRST_RESID 211 DATA SEQUENCE LKAFSKHIYN AYLKNFNMTK KKARSILTGK ASHTAPFVIH DIETLWQAEK DATA SEQUENCE GLVWKQLVNG LPPYKEISVH VFYRCQCTTV ETVRELTEFA KSIPSFSSLF DATA SEQUENCE LNDQVTLLKY GVHEAIFAML ASIVNKDGLL VANGSGFVTR EFLRSLRKPF DATA SEQUENCE SDIIEPKFEF AVKFNALELD DSDLALFIAA IILCGDRPGL MNVPRVEAIQ DATA SEQUENCE DTILRALEFH LQANHPDAQQ LFPKLLQKMA DLRQLVTEHA QMMQRIKKTE DATA SEQUENCE TETSLHPLLQ EIYKDMY 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 211 L HA 0.000 nan 4.340 nan 0.000 0.249 211 L C 0.000 176.968 176.870 0.163 0.000 1.165 211 L CA 0.000 54.879 54.840 0.065 0.000 0.813 211 L CB 0.000 42.040 42.059 -0.032 0.000 0.961 212 K N 1.125 121.584 120.400 0.098 0.000 2.057 212 K HA 0.168 4.847 4.320 0.599 0.000 0.206 212 K C 1.796 178.488 176.600 0.153 0.000 1.050 212 K CA 1.974 58.332 56.287 0.118 0.000 0.935 212 K CB -0.274 32.263 32.500 0.062 0.000 0.715 212 K HN 0.305 nan 8.250 nan 0.000 0.439 213 A N -0.428 122.478 122.820 0.143 0.000 2.066 213 A HA -0.016 4.663 4.320 0.599 0.000 0.218 213 A C 2.061 179.761 177.584 0.193 0.000 1.157 213 A CA 1.021 53.146 52.037 0.146 0.000 0.670 213 A CB -0.733 18.332 19.000 0.109 0.000 0.804 213 A HN 0.473 nan 8.150 nan 0.000 0.453 214 F N 1.118 121.112 119.950 0.073 0.000 2.098 214 F HA 0.004 4.891 4.527 0.599 0.000 0.294 214 F C 2.726 178.600 175.800 0.124 0.000 1.107 214 F CA 1.740 59.788 58.000 0.079 0.000 1.234 214 F CB -0.567 38.466 39.000 0.055 0.000 1.002 214 F HN 0.274 nan 8.300 nan 0.000 0.472 215 S N 0.021 115.940 115.700 0.366 0.000 2.399 215 S HA -0.251 4.578 4.470 0.599 0.000 0.231 215 S C 2.064 176.732 174.600 0.112 0.000 1.022 215 S CA 1.740 60.066 58.200 0.211 0.000 0.983 215 S CB -0.748 62.559 63.200 0.178 0.000 0.803 215 S HN 0.422 nan 8.310 nan 0.000 0.480 216 K N -0.137 120.352 120.400 0.149 0.000 2.103 216 K HA -0.120 4.560 4.320 0.599 0.000 0.204 216 K C 2.074 178.774 176.600 0.166 0.000 1.052 216 K CA 0.981 57.376 56.287 0.181 0.000 0.945 216 K CB -0.195 32.404 32.500 0.165 0.000 0.722 216 K HN 0.662 nan 8.250 nan 0.000 0.443 217 H N 0.358 119.433 119.070 0.009 0.000 2.389 217 H HA -0.041 4.874 4.556 0.599 0.000 0.299 217 H C 1.813 177.111 175.328 -0.051 0.000 1.081 217 H CA 1.542 57.561 56.048 -0.047 0.000 1.345 217 H CB 0.176 29.861 29.762 -0.128 0.000 1.393 217 H HN 0.214 nan 8.280 nan 0.000 0.520 218 I N 0.202 120.789 120.570 0.028 0.000 2.439 218 I HA -0.254 4.275 4.170 0.599 0.000 0.251 218 I C 2.315 178.583 176.117 0.252 0.000 1.139 218 I CA 0.642 61.982 61.300 0.067 0.000 1.438 218 I CB -0.378 37.627 38.000 0.007 0.000 1.085 218 I HN 0.205 nan 8.210 nan 0.000 0.427 219 Y N 2.231 122.556 120.300 0.042 0.000 2.200 219 Y HA -0.221 4.688 4.550 0.598 0.000 0.290 219 Y C 2.066 178.032 175.900 0.111 0.000 1.137 219 Y CA 1.661 59.789 58.100 0.048 0.000 1.163 219 Y CB -0.625 37.833 38.460 -0.003 0.000 0.988 219 Y HN 0.175 nan 8.280 nan 0.000 0.518 220 N N 0.136 118.808 118.700 -0.046 0.000 2.142 220 N HA -0.101 4.998 4.740 0.599 0.000 0.186 220 N C 2.029 177.472 175.510 -0.113 0.000 1.023 220 N CA 1.455 54.395 53.050 -0.183 0.000 0.852 220 N CB -0.481 37.903 38.487 -0.172 0.000 0.998 220 N HN 0.432 nan 8.380 nan 0.000 0.424 221 A N 0.086 122.860 122.820 -0.076 0.000 1.940 221 A HA -0.213 4.466 4.320 0.599 0.000 0.219 221 A C 2.054 179.749 177.584 0.185 0.000 1.176 221 A CA 1.256 53.292 52.037 -0.001 0.000 0.631 221 A CB -0.994 17.986 19.000 -0.033 0.000 0.814 221 A HN 0.521 nan 8.150 nan 0.000 0.446 222 Y N 0.398 120.794 120.300 0.161 0.000 2.200 222 Y HA -0.093 4.817 4.550 0.600 0.000 0.290 222 Y C 1.872 177.714 175.900 -0.096 0.000 1.137 222 Y CA 1.738 59.807 58.100 -0.052 0.000 1.163 222 Y CB -0.248 38.265 38.460 0.088 0.000 0.988 222 Y HN 0.202 nan 8.280 nan 0.000 0.518 223 L N 0.755 122.023 121.223 0.074 0.000 2.201 223 L HA -0.180 4.519 4.340 0.599 0.000 0.212 223 L C 2.162 178.954 176.870 -0.130 0.000 1.105 223 L CA 1.863 56.668 54.840 -0.058 0.000 0.775 223 L CB -0.476 41.473 42.059 -0.184 0.000 0.913 223 L HN 0.294 nan 8.230 nan 0.000 0.440 224 K N -1.612 118.698 120.400 -0.150 0.000 2.374 224 K HA 0.077 4.757 4.320 0.599 0.000 0.196 224 K C 0.882 177.356 176.600 -0.210 0.000 1.023 224 K CA 0.441 56.637 56.287 -0.152 0.000 1.103 224 K CB 0.127 32.552 32.500 -0.125 0.000 0.848 224 K HN 0.193 nan 8.250 nan 0.000 0.528 225 N N -0.393 118.092 118.700 -0.359 0.000 2.332 225 N HA 0.166 5.265 4.740 0.599 0.000 0.190 225 N C -1.044 174.079 175.510 -0.645 0.000 1.117 225 N CA -0.117 52.618 53.050 -0.525 0.000 0.883 225 N CB 0.499 38.592 38.487 -0.656 0.000 1.089 225 N HN -0.014 nan 8.380 nan 0.000 0.480 226 F N 2.035 121.791 119.950 -0.323 0.000 2.375 226 F HA 0.321 5.206 4.527 0.598 0.000 0.361 226 F C 1.279 176.934 175.800 -0.241 0.000 1.117 226 F CA -1.740 56.048 58.000 -0.354 0.000 1.037 226 F CB 0.714 39.336 39.000 -0.629 0.000 1.192 226 F HN -0.006 nan 8.300 nan 0.000 0.452 227 N N 2.648 121.361 118.700 0.022 0.000 2.043 227 N HA -0.204 4.896 4.740 0.599 0.000 0.193 227 N C 0.693 176.206 175.510 0.005 0.000 1.037 227 N CA 1.208 54.258 53.050 -0.001 0.000 0.851 227 N CB -0.182 38.308 38.487 0.005 0.000 1.027 227 N HN 0.495 nan 8.380 nan 0.000 0.422 228 M N 2.316 121.919 119.600 0.005 0.000 2.080 228 M HA 0.219 5.058 4.480 0.599 0.000 0.350 228 M C -0.510 175.785 176.300 -0.009 0.000 1.173 228 M CA -0.428 54.876 55.300 0.006 0.000 1.052 228 M CB 0.956 33.560 32.600 0.008 0.000 1.577 228 M HN 0.324 nan 8.290 nan 0.000 0.455 229 T N 1.098 115.672 114.554 0.034 0.000 2.944 229 T HA 0.408 5.118 4.350 0.599 0.000 0.284 229 T C 0.855 175.618 174.700 0.105 0.000 1.010 229 T CA -0.838 61.314 62.100 0.087 0.000 1.025 229 T CB 1.350 70.314 68.868 0.159 0.000 1.079 229 T HN 0.807 nan 8.240 nan 0.000 0.516 230 K N 0.174 120.664 120.400 0.149 0.000 2.097 230 K HA -0.035 4.644 4.320 0.599 0.000 0.206 230 K C 0.399 177.068 176.600 0.116 0.000 1.049 230 K CA 0.839 57.202 56.287 0.126 0.000 0.933 230 K CB 0.035 32.621 32.500 0.144 0.000 0.717 230 K HN 0.293 nan 8.250 nan 0.000 0.442 231 K N 1.343 121.823 120.400 0.132 0.000 2.333 231 K HA 0.053 4.732 4.320 0.599 0.000 0.241 231 K C -0.003 176.654 176.600 0.096 0.000 1.193 231 K CA 0.201 56.555 56.287 0.111 0.000 1.142 231 K CB 0.999 33.574 32.500 0.124 0.000 1.731 231 K HN 0.258 nan 8.250 nan 0.000 0.344 232 K N -0.953 119.497 120.400 0.082 0.000 1.927 232 K HA 0.010 4.690 4.320 0.599 0.000 0.127 232 K C 1.224 177.865 176.600 0.069 0.000 2.420 232 K CA 0.658 56.986 56.287 0.068 0.000 1.187 232 K CB -0.714 31.825 32.500 0.065 0.000 2.694 232 K HN 0.103 nan 8.250 nan 0.000 0.406 233 A N 1.807 124.674 122.820 0.077 0.000 1.969 233 A HA -0.055 4.624 4.320 0.599 0.000 0.218 233 A C 1.800 179.437 177.584 0.090 0.000 1.169 233 A CA 1.105 53.194 52.037 0.086 0.000 0.635 233 A CB -0.322 18.730 19.000 0.086 0.000 0.810 233 A HN 0.238 nan 8.150 nan 0.000 0.445 234 R N 0.076 120.625 120.500 0.082 0.000 2.236 234 R HA 0.073 4.772 4.340 0.599 0.000 0.208 234 R C 1.858 178.193 176.300 0.060 0.000 1.036 234 R CA 1.107 57.251 56.100 0.074 0.000 1.001 234 R CB -0.782 29.560 30.300 0.070 0.000 0.896 234 R HN 0.505 nan 8.270 nan 0.000 0.464 235 S N 0.957 116.691 115.700 0.058 0.000 2.470 235 S HA 0.108 4.937 4.470 0.599 0.000 0.225 235 S C 1.333 175.958 174.600 0.043 0.000 1.006 235 S CA 0.292 58.519 58.200 0.046 0.000 0.934 235 S CB 0.145 63.372 63.200 0.044 0.000 0.778 235 S HN 0.401 nan 8.310 nan 0.000 0.517 236 I N -0.396 120.207 120.570 0.055 0.000 2.934 236 I HA 0.648 5.178 4.170 0.599 0.000 0.312 236 I C -0.813 175.346 176.117 0.070 0.000 1.342 236 I CA -0.559 60.775 61.300 0.056 0.000 0.946 236 I CB 0.588 38.627 38.000 0.065 0.000 2.034 236 I HN 0.022 nan 8.210 nan 0.000 0.604 237 L N 3.586 124.838 121.223 0.048 0.000 5.004 237 L HA 0.442 5.141 4.340 0.599 0.000 0.245 237 L C -0.461 176.431 176.870 0.037 0.000 1.084 237 L CA 1.057 55.925 54.840 0.046 0.000 0.970 237 L CB 0.923 43.059 42.059 0.127 0.000 1.692 237 L HN 0.760 nan 8.230 nan 0.000 0.407 238 T N 1.484 116.044 114.554 0.010 0.000 3.586 238 T HA 0.485 5.195 4.350 0.599 0.000 0.133 238 T C 0.805 175.506 174.700 0.001 0.000 0.466 238 T CA 0.610 62.719 62.100 0.016 0.000 0.770 238 T CB -0.855 68.024 68.868 0.018 0.000 0.617 238 T HN 1.260 nan 8.240 nan 0.000 0.238 239 G N -0.356 108.439 108.800 -0.008 0.000 4.130 239 G HA2 0.456 4.775 3.960 0.599 0.000 0.162 239 G HA3 0.456 4.775 3.960 0.599 0.000 0.162 239 G C 0.230 175.122 174.900 -0.015 0.000 1.099 239 G CA 1.449 46.542 45.100 -0.013 0.000 0.889 239 G HN 0.744 nan 8.290 nan 0.000 0.547 240 K N -1.235 119.160 120.400 -0.009 0.000 2.007 240 K HA 0.721 5.400 4.320 0.599 0.000 0.251 240 K C 0.011 176.609 176.600 -0.003 0.000 0.799 240 K CA 0.667 56.949 56.287 -0.008 0.000 0.656 240 K CB 0.400 32.898 32.500 -0.004 0.000 1.646 240 K HN 1.435 nan 8.250 nan 0.000 0.479 241 A N 0.224 123.044 122.820 0.000 0.000 2.800 241 A HA -0.134 4.545 4.320 0.599 0.000 0.292 241 A C -0.055 177.531 177.584 0.004 0.000 1.474 241 A CA 1.091 53.131 52.037 0.005 0.000 0.744 241 A CB -2.724 16.282 19.000 0.010 0.000 1.044 241 A HN 0.469 nan 8.150 nan 0.000 0.489 242 S N -0.034 115.665 115.700 -0.001 0.000 3.054 242 S HA 0.176 5.005 4.470 0.599 0.000 0.243 242 S C 1.455 176.057 174.600 0.003 0.000 1.013 242 S CA 1.229 59.428 58.200 -0.001 0.000 1.119 242 S CB -0.994 62.203 63.200 -0.005 0.000 0.838 242 S HN 1.638 nan 8.310 nan 0.000 0.505 243 H N 0.092 119.166 119.070 0.007 0.000 2.566 243 H HA 0.153 5.068 4.556 0.599 0.000 0.277 243 H C 1.696 177.030 175.328 0.010 0.000 1.046 243 H CA 1.302 57.354 56.048 0.008 0.000 1.172 243 H CB -0.377 29.391 29.762 0.010 0.000 1.319 243 H HN 0.474 nan 8.280 nan 0.000 0.621 244 T N -2.068 112.494 114.554 0.013 0.000 3.792 244 T HA 0.486 5.195 4.350 0.599 0.000 0.290 244 T C 0.917 175.630 174.700 0.023 0.000 0.946 244 T CA 0.867 62.978 62.100 0.019 0.000 1.172 244 T CB -0.488 68.399 68.868 0.031 0.000 1.095 244 T HN 1.712 nan 8.240 nan 0.000 0.453 245 A N 3.132 125.965 122.820 0.021 0.000 1.616 245 A HA 0.010 4.689 4.320 0.599 0.000 0.208 245 A C -2.504 175.115 177.584 0.058 0.000 1.293 245 A CA -0.097 51.953 52.037 0.021 0.000 0.657 245 A CB -1.349 17.661 19.000 0.017 0.000 1.154 245 A HN 0.344 nan 8.150 nan 0.000 0.202 246 P HA 0.427 nan 4.420 nan 0.000 0.276 246 P C -0.188 177.243 177.300 0.218 0.000 1.230 246 P CA -0.265 62.928 63.100 0.156 0.000 0.776 246 P CB 0.556 32.374 31.700 0.196 0.000 0.888 247 F N 4.503 124.508 119.950 0.091 0.000 2.506 247 F HA 0.094 4.976 4.527 0.592 0.000 0.371 247 F C -0.246 175.654 175.800 0.167 0.000 1.078 247 F CA -0.661 57.393 58.000 0.090 0.000 1.195 247 F CB 0.235 39.267 39.000 0.054 0.000 1.099 247 F HN 0.021 nan 8.300 nan 0.000 0.548 248 V N 8.814 128.618 119.914 -0.183 0.000 2.389 248 V HA 0.141 4.621 4.120 0.599 0.000 0.264 248 V C 0.473 176.339 176.094 -0.380 0.000 1.049 248 V CA -0.388 61.844 62.300 -0.113 0.000 0.932 248 V CB 0.274 32.122 31.823 0.042 0.000 1.011 248 V HN 0.507 nan 8.190 nan 0.000 0.475 249 I N 6.335 126.737 120.570 -0.279 0.000 2.304 249 I HA 0.345 4.874 4.170 0.599 0.000 0.291 249 I C 0.792 176.714 176.117 -0.324 0.000 1.018 249 I CA -0.132 60.922 61.300 -0.410 0.000 1.260 249 I CB 0.601 38.418 38.000 -0.306 0.000 1.390 249 I HN 0.929 nan 8.210 nan 0.000 0.475 250 H N 2.026 120.822 119.070 -0.457 0.000 3.540 250 H HA 0.349 5.270 4.556 0.608 0.000 0.259 250 H C -0.783 174.350 175.328 -0.324 0.000 1.197 250 H CA -0.582 55.288 56.048 -0.296 0.000 1.136 250 H CB 0.310 30.035 29.762 -0.061 0.000 1.605 250 H HN 0.569 nan 8.280 nan 0.000 0.657 251 D N -0.758 119.086 120.400 -0.926 0.000 2.838 251 D HA 0.156 5.155 4.640 0.599 0.000 0.334 251 D C 0.804 176.861 176.300 -0.405 0.000 1.315 251 D CA -0.753 52.994 54.000 -0.422 0.000 0.917 251 D CB 0.235 40.904 40.800 -0.219 0.000 1.435 251 D HN 0.020 nan 8.370 nan 0.000 0.517 252 I N -0.174 120.360 120.570 -0.060 0.000 2.252 252 I HA -0.150 4.379 4.170 0.599 0.000 0.245 252 I C 2.339 178.473 176.117 0.028 0.000 1.102 252 I CA 1.202 62.513 61.300 0.018 0.000 1.385 252 I CB -0.165 37.870 38.000 0.060 0.000 1.064 252 I HN 0.526 nan 8.210 nan 0.000 0.414 253 E N 0.940 121.143 120.200 0.004 0.000 2.031 253 E HA -0.251 4.459 4.350 0.599 0.000 0.193 253 E C 2.193 178.901 176.600 0.180 0.000 0.994 253 E CA 2.428 58.901 56.400 0.121 0.000 0.800 253 E CB -0.002 29.747 29.700 0.081 0.000 0.752 253 E HN 0.564 nan 8.360 nan 0.000 0.447 254 T N 0.272 114.812 114.554 -0.024 0.000 2.720 254 T HA -0.215 4.494 4.350 0.599 0.000 0.268 254 T C 2.001 176.729 174.700 0.047 0.000 1.037 254 T CA 1.307 63.395 62.100 -0.020 0.000 1.144 254 T CB -0.483 68.139 68.868 -0.410 0.000 0.864 254 T HN 0.162 nan 8.240 nan 0.000 0.444 255 L N -0.168 121.019 121.223 -0.060 0.000 2.046 255 L HA 0.123 4.823 4.340 0.599 0.000 0.208 255 L C 2.319 179.329 176.870 0.233 0.000 1.077 255 L CA 1.543 56.416 54.840 0.055 0.000 0.747 255 L CB -1.101 40.955 42.059 -0.006 0.000 0.896 255 L HN 0.511 nan 8.230 nan 0.000 0.432 256 W N 0.924 122.261 121.300 0.062 0.000 2.363 256 W HA -0.239 4.761 4.660 0.567 0.000 0.296 256 W C 2.484 179.080 176.519 0.128 0.000 1.212 256 W CA 2.180 59.570 57.345 0.076 0.000 1.260 256 W CB -0.300 29.179 29.460 0.032 0.000 1.131 256 W HN 0.539 nan 8.180 nan 0.000 0.530 257 Q N -0.714 119.134 119.800 0.079 0.000 2.432 257 Q HA 0.123 4.822 4.340 0.599 0.000 0.205 257 Q C 1.931 177.946 176.000 0.026 0.000 0.945 257 Q CA 1.072 56.794 55.803 -0.135 0.000 0.924 257 Q CB -0.455 28.320 28.738 0.061 0.000 1.016 257 Q HN 0.237 nan 8.270 nan 0.000 0.503 258 A N 1.745 124.756 122.820 0.319 0.000 1.903 258 A HA -0.071 4.608 4.320 0.599 0.000 0.213 258 A C 1.868 179.619 177.584 0.278 0.000 1.185 258 A CA 0.675 52.970 52.037 0.431 0.000 0.628 258 A CB -0.080 19.255 19.000 0.558 0.000 0.830 258 A HN 0.194 nan 8.150 nan 0.000 0.446 259 E N 0.224 120.635 120.200 0.352 0.000 2.510 259 E HA -0.110 4.600 4.350 0.599 0.000 0.202 259 E C 1.220 177.861 176.600 0.069 0.000 1.072 259 E CA 0.885 57.536 56.400 0.418 0.000 0.883 259 E CB 0.002 29.851 29.700 0.248 0.000 0.818 259 E HN 0.689 nan 8.360 nan 0.000 0.548 260 K N -1.239 119.070 120.400 -0.151 0.000 2.354 260 K HA 0.135 4.815 4.320 0.599 0.000 0.210 260 K C 1.660 178.101 176.600 -0.265 0.000 1.184 260 K CA 0.585 56.713 56.287 -0.264 0.000 0.880 260 K CB 0.071 32.289 32.500 -0.470 0.000 1.328 260 K HN -0.064 nan 8.250 nan 0.000 0.466 261 G N 1.453 110.076 108.800 -0.294 0.000 3.340 261 G HA2 0.127 4.446 3.960 0.599 0.000 0.240 261 G HA3 0.127 4.446 3.960 0.599 0.000 0.240 261 G C 0.716 175.411 174.900 -0.342 0.000 1.327 261 G CA 0.288 45.189 45.100 -0.331 0.000 1.170 261 G HN 0.079 nan 8.290 nan 0.000 0.520 262 L N -1.509 119.477 121.223 -0.395 0.000 3.503 262 L HA 0.135 4.834 4.340 0.599 0.000 0.327 262 L C 0.170 176.669 176.870 -0.619 0.000 1.108 262 L CA -0.301 54.207 54.840 -0.553 0.000 1.214 262 L CB 0.771 42.315 42.059 -0.857 0.000 1.806 262 L HN -0.066 nan 8.230 nan 0.000 0.610 263 V N 1.238 120.870 119.914 -0.470 0.000 4.923 263 V HA -0.251 4.228 4.120 0.599 0.000 0.378 263 V C 0.319 176.253 176.094 -0.266 0.000 0.678 263 V CA 0.849 62.975 62.300 -0.290 0.000 1.503 263 V CB -1.634 30.067 31.823 -0.203 0.000 1.812 263 V HN 0.422 nan 8.190 nan 0.000 0.469 264 W N 3.485 124.784 121.300 -0.002 0.000 3.557 264 W HA 0.444 5.542 4.660 0.730 0.000 0.642 264 W C 1.244 177.771 176.519 0.012 0.000 2.734 264 W CA 0.488 57.841 57.345 0.014 0.000 1.043 264 W CB 0.260 29.743 29.460 0.038 0.000 2.830 264 W HN 0.480 nan 8.180 nan 0.000 0.565 265 K N -0.854 119.741 120.400 0.324 0.000 1.902 265 K HA 0.141 4.820 4.320 0.599 0.000 0.309 265 K C -1.143 175.553 176.600 0.159 0.000 0.941 265 K CA -0.598 55.792 56.287 0.171 0.000 0.607 265 K CB -0.450 32.129 32.500 0.131 0.000 3.432 265 K HN -0.013 nan 8.250 nan 0.000 1.214 266 Q N 0.776 120.646 119.800 0.116 0.000 2.421 266 Q HA -0.133 4.566 4.340 0.599 0.000 0.288 266 Q C -0.255 175.815 176.000 0.117 0.000 1.273 266 Q CA 0.679 56.551 55.803 0.115 0.000 0.888 266 Q CB -2.507 26.322 28.738 0.151 0.000 0.978 266 Q HN 0.455 nan 8.270 nan 0.000 0.300 267 L N 0.480 121.756 121.223 0.089 0.000 2.693 267 L HA 0.373 5.072 4.340 0.599 0.000 0.292 267 L C 1.733 178.663 176.870 0.099 0.000 1.243 267 L CA 1.006 55.896 54.840 0.083 0.000 0.903 267 L CB -2.024 40.075 42.059 0.067 0.000 1.160 267 L HN 1.960 nan 8.230 nan 0.000 0.496 268 V N 1.036 121.010 119.914 0.100 0.000 1.992 268 V HA -0.296 4.183 4.120 0.599 0.000 0.260 268 V C 0.533 176.706 176.094 0.131 0.000 1.190 268 V CA 2.133 64.513 62.300 0.133 0.000 2.809 268 V CB -0.998 30.929 31.823 0.173 0.000 1.189 268 V HN 2.584 nan 8.190 nan 0.000 0.272 269 N N -0.185 118.622 118.700 0.178 0.000 2.482 269 N HA 0.665 5.764 4.740 0.599 0.000 0.279 269 N C 0.374 175.840 175.510 -0.073 0.000 1.182 269 N CA 0.594 53.683 53.050 0.065 0.000 0.969 269 N CB 1.573 40.197 38.487 0.228 0.000 1.201 269 N HN 1.784 nan 8.380 nan 0.000 0.523 270 G N 0.531 109.046 108.800 -0.475 0.000 2.447 270 G HA2 0.272 4.592 3.960 0.599 0.000 0.269 270 G HA3 0.272 4.592 3.960 0.599 0.000 0.269 270 G C -0.326 174.490 174.900 -0.140 0.000 1.455 270 G CA -0.160 44.797 45.100 -0.240 0.000 1.061 270 G HN 0.777 nan 8.290 nan 0.000 0.545 271 L N -0.588 120.618 121.223 -0.029 0.000 3.371 271 L HA -0.097 4.602 4.340 0.599 0.000 0.501 271 L C -2.153 174.722 176.870 0.008 0.000 1.313 271 L CA -0.090 54.748 54.840 -0.002 0.000 0.898 271 L CB -2.580 39.468 42.059 -0.018 0.000 1.769 271 L HN 0.489 nan 8.230 nan 0.000 0.816 272 P HA 0.467 nan 4.420 nan 0.000 0.349 272 P C -2.088 175.225 177.300 0.022 0.000 1.263 272 P CA -0.533 62.581 63.100 0.024 0.000 0.783 272 P CB 0.592 32.316 31.700 0.041 0.000 1.657 273 P HA -0.029 nan 4.420 nan 0.000 0.217 273 P C 1.748 179.065 177.300 0.029 0.000 1.154 273 P CA 1.782 64.894 63.100 0.020 0.000 0.841 273 P CB -0.759 30.952 31.700 0.017 0.000 0.788 274 Y N -1.414 118.910 120.300 0.040 0.000 2.529 274 Y HA 0.485 5.395 4.550 0.599 0.000 0.290 274 Y C 1.208 177.147 175.900 0.065 0.000 1.177 274 Y CA 0.339 58.469 58.100 0.050 0.000 1.305 274 Y CB -1.341 37.152 38.460 0.055 0.000 1.047 274 Y HN 0.060 nan 8.280 nan 0.000 0.522 275 K N 0.770 121.206 120.400 0.060 0.000 2.466 275 K HA 0.754 5.434 4.320 0.599 0.000 0.260 275 K C -0.671 175.953 176.600 0.040 0.000 1.011 275 K CA -0.343 55.983 56.287 0.066 0.000 0.871 275 K CB 1.651 34.217 32.500 0.109 0.000 1.404 275 K HN 0.779 nan 8.250 nan 0.000 0.450 276 E N -0.361 119.854 120.200 0.025 0.000 2.459 276 E HA 0.529 5.239 4.350 0.599 0.000 0.275 276 E C 0.609 177.226 176.600 0.028 0.000 0.987 276 E CA -0.812 55.601 56.400 0.021 0.000 0.828 276 E CB 1.353 31.064 29.700 0.018 0.000 1.428 276 E HN 0.351 nan 8.360 nan 0.000 0.457 277 I N 1.197 121.794 120.570 0.044 0.000 2.179 277 I HA -0.224 4.305 4.170 0.599 0.000 0.242 277 I C 1.874 178.006 176.117 0.025 0.000 1.088 277 I CA 1.948 63.301 61.300 0.089 0.000 1.357 277 I CB -0.424 37.653 38.000 0.129 0.000 1.051 277 I HN 0.604 nan 8.210 nan 0.000 0.409 278 S N -0.128 115.548 115.700 -0.039 0.000 2.370 278 S HA -0.159 4.670 4.470 0.599 0.000 0.226 278 S C 2.062 176.390 174.600 -0.453 0.000 1.033 278 S CA 1.665 59.790 58.200 -0.125 0.000 1.011 278 S CB -0.566 62.675 63.200 0.067 0.000 0.852 278 S HN 0.402 nan 8.310 nan 0.000 0.457 279 V N 0.963 120.601 119.914 -0.460 0.000 2.453 279 V HA -0.122 4.358 4.120 0.599 0.000 0.247 279 V C 2.180 177.881 176.094 -0.655 0.000 1.048 279 V CA 1.870 63.712 62.300 -0.764 0.000 1.049 279 V CB -0.701 30.816 31.823 -0.509 0.000 0.672 279 V HN 0.540 nan 8.190 nan 0.000 0.457 280 H N -0.113 118.749 119.070 -0.347 0.000 2.423 280 H HA -0.100 4.458 4.556 0.004 0.000 0.297 280 H C 1.985 177.253 175.328 -0.099 0.000 1.075 280 H CA 1.858 57.821 56.048 -0.142 0.000 1.342 280 H CB -0.019 29.743 29.762 0.000 0.000 1.395 280 H HN 0.187 nan 8.280 nan 0.000 0.530 281 V N 0.065 119.899 119.914 -0.134 0.000 2.379 281 V HA -0.188 4.291 4.120 0.599 0.000 0.245 281 V C 2.195 178.205 176.094 -0.138 0.000 1.044 281 V CA 1.691 63.930 62.300 -0.101 0.000 1.036 281 V CB -0.817 31.001 31.823 -0.009 0.000 0.664 281 V HN 0.412 nan 8.190 nan 0.000 0.453 282 F N 0.216 119.917 119.950 -0.415 0.000 2.161 282 F HA -0.218 4.656 4.527 0.578 0.000 0.300 282 F C 2.255 177.957 175.800 -0.163 0.000 1.089 282 F CA 1.559 59.341 58.000 -0.363 0.000 1.282 282 F CB -0.437 38.102 39.000 -0.768 0.000 1.010 282 F HN 0.183 nan 8.300 nan 0.000 0.485 283 Y N 0.184 120.324 120.300 -0.267 0.000 2.242 283 Y HA -0.116 4.779 4.550 0.575 0.000 0.291 283 Y C 2.579 178.267 175.900 -0.354 0.000 1.137 283 Y CA 1.030 58.940 58.100 -0.317 0.000 1.181 283 Y CB -0.962 37.353 38.460 -0.242 0.000 0.989 283 Y HN -0.058 nan 8.280 nan 0.000 0.527 284 R N -0.765 119.590 120.500 -0.242 0.000 2.148 284 R HA -0.109 4.590 4.340 0.599 0.000 0.227 284 R C 2.245 178.423 176.300 -0.204 0.000 1.103 284 R CA 0.868 56.795 56.100 -0.288 0.000 0.983 284 R CB -1.313 28.770 30.300 -0.362 0.000 0.874 284 R HN 0.362 nan 8.270 nan 0.000 0.451 285 C N 0.936 120.125 119.300 -0.185 0.000 2.453 285 C HA -0.094 4.725 4.460 0.599 0.000 0.277 285 C C 2.615 177.511 174.990 -0.157 0.000 1.262 285 C CA 0.916 59.851 59.018 -0.139 0.000 1.718 285 C CB -0.827 26.853 27.740 -0.100 0.000 2.031 285 C HN 0.557 nan 8.230 nan 0.000 0.480 286 Q N -0.246 119.407 119.800 -0.244 0.000 2.230 286 Q HA -0.159 4.541 4.340 0.599 0.000 0.202 286 Q C 2.252 178.156 176.000 -0.160 0.000 0.963 286 Q CA 1.645 57.338 55.803 -0.183 0.000 0.866 286 Q CB -0.884 27.731 28.738 -0.205 0.000 0.931 286 Q HN 0.708 nan 8.270 nan 0.000 0.452 287 C N 1.491 120.699 119.300 -0.152 0.000 2.436 287 C HA -0.139 4.680 4.460 0.599 0.000 0.277 287 C C 2.707 177.619 174.990 -0.130 0.000 1.241 287 C CA 1.682 60.619 59.018 -0.136 0.000 1.721 287 C CB -0.985 26.666 27.740 -0.148 0.000 2.043 287 C HN 0.657 nan 8.230 nan 0.000 0.472 288 T N -0.009 114.471 114.554 -0.124 0.000 2.674 288 T HA -0.152 4.557 4.350 0.599 0.000 0.265 288 T C 1.797 176.429 174.700 -0.114 0.000 1.039 288 T CA 2.370 64.411 62.100 -0.098 0.000 1.150 288 T CB -0.769 68.049 68.868 -0.082 0.000 0.864 288 T HN 0.650 nan 8.240 nan 0.000 0.427 289 T N 1.761 116.242 114.554 -0.121 0.000 2.699 289 T HA -0.109 4.601 4.350 0.599 0.000 0.268 289 T C 2.078 176.660 174.700 -0.197 0.000 1.036 289 T CA 1.055 63.065 62.100 -0.150 0.000 1.147 289 T CB -0.495 68.327 68.868 -0.077 0.000 0.862 289 T HN 0.135 nan 8.240 nan 0.000 0.446 290 V N 1.091 120.880 119.914 -0.209 0.000 2.548 290 V HA -0.091 4.388 4.120 0.599 0.000 0.249 290 V C 2.509 178.492 176.094 -0.185 0.000 1.055 290 V CA 1.716 63.857 62.300 -0.265 0.000 1.065 290 V CB -0.471 31.089 31.823 -0.438 0.000 0.681 290 V HN 0.418 nan 8.190 nan 0.000 0.462 291 E N 0.673 120.791 120.200 -0.137 0.000 2.072 291 E HA -0.166 4.543 4.350 0.599 0.000 0.191 291 E C 2.144 178.701 176.600 -0.073 0.000 0.985 291 E CA 1.969 58.317 56.400 -0.086 0.000 0.801 291 E CB -0.493 29.172 29.700 -0.058 0.000 0.750 291 E HN 0.538 nan 8.360 nan 0.000 0.452 292 T N -0.080 114.419 114.554 -0.092 0.000 2.867 292 T HA -0.076 4.634 4.350 0.599 0.000 0.268 292 T C 1.842 176.498 174.700 -0.074 0.000 1.057 292 T CA 1.134 63.190 62.100 -0.073 0.000 1.136 292 T CB -0.227 68.557 68.868 -0.140 0.000 0.874 292 T HN 0.009 nan 8.240 nan 0.000 0.466 293 V N 1.491 121.321 119.914 -0.140 0.000 2.407 293 V HA -0.139 4.340 4.120 0.599 0.000 0.248 293 V C 2.799 178.846 176.094 -0.078 0.000 1.055 293 V CA 1.380 63.594 62.300 -0.144 0.000 1.049 293 V CB -0.515 31.193 31.823 -0.190 0.000 0.662 293 V HN 0.291 nan 8.190 nan 0.000 0.455 294 R N 0.342 120.799 120.500 -0.072 0.000 2.080 294 R HA -0.170 4.530 4.340 0.599 0.000 0.236 294 R C 2.274 178.549 176.300 -0.041 0.000 1.137 294 R CA 2.004 58.073 56.100 -0.052 0.000 0.943 294 R CB -0.452 29.818 30.300 -0.051 0.000 0.846 294 R HN 0.672 nan 8.270 nan 0.000 0.431 295 E N 0.312 120.498 120.200 -0.024 0.000 2.077 295 E HA -0.174 4.535 4.350 0.599 0.000 0.193 295 E C 2.234 178.809 176.600 -0.041 0.000 0.989 295 E CA 1.096 57.463 56.400 -0.055 0.000 0.800 295 E CB -0.211 29.523 29.700 0.058 0.000 0.746 295 E HN 0.266 nan 8.360 nan 0.000 0.452 296 L N 0.902 122.193 121.223 0.114 0.000 2.079 296 L HA -0.191 4.508 4.340 0.599 0.000 0.210 296 L C 2.609 179.508 176.870 0.049 0.000 1.081 296 L CA 1.242 56.187 54.840 0.174 0.000 0.752 296 L CB -0.578 41.544 42.059 0.106 0.000 0.896 296 L HN 0.182 nan 8.230 nan 0.000 0.433 297 T N -0.988 113.557 114.554 -0.015 0.000 2.674 297 T HA -0.167 4.543 4.350 0.599 0.000 0.265 297 T C 1.783 176.446 174.700 -0.061 0.000 1.039 297 T CA 1.273 63.351 62.100 -0.037 0.000 1.150 297 T CB -0.120 68.741 68.868 -0.012 0.000 0.864 297 T HN 0.275 nan 8.240 nan 0.000 0.427 298 E N 0.729 120.893 120.200 -0.061 0.000 2.110 298 E HA -0.056 4.653 4.350 0.599 0.000 0.193 298 E C 1.855 178.393 176.600 -0.103 0.000 0.988 298 E CA 0.714 57.066 56.400 -0.079 0.000 0.804 298 E CB -0.589 29.052 29.700 -0.098 0.000 0.745 298 E HN 0.521 nan 8.360 nan 0.000 0.458 299 F N 1.695 121.468 119.950 -0.296 0.000 2.102 299 F HA -0.150 4.738 4.527 0.600 0.000 0.298 299 F C 2.203 177.849 175.800 -0.256 0.000 1.105 299 F CA 1.472 59.279 58.000 -0.321 0.000 1.239 299 F CB -0.576 38.180 39.000 -0.407 0.000 0.991 299 F HN -0.011 nan 8.300 nan 0.000 0.474 300 A N 0.478 123.000 122.820 -0.496 0.000 1.883 300 A HA -0.230 4.449 4.320 0.599 0.000 0.217 300 A C 2.258 179.456 177.584 -0.643 0.000 1.186 300 A CA 1.893 53.379 52.037 -0.920 0.000 0.624 300 A CB -0.813 17.421 19.000 -1.277 0.000 0.822 300 A HN 0.469 nan 8.150 nan 0.000 0.444 301 K N 0.062 120.309 120.400 -0.254 0.000 2.360 301 K HA -0.038 4.642 4.320 0.599 0.000 0.201 301 K C 1.719 178.295 176.600 -0.040 0.000 1.046 301 K CA 1.199 57.497 56.287 0.018 0.000 0.945 301 K CB -0.091 32.432 32.500 0.039 0.000 0.750 301 K HN 0.420 nan 8.250 nan 0.000 0.464 302 S N 0.587 116.188 115.700 -0.164 0.000 2.524 302 S HA 0.148 4.977 4.470 0.599 0.000 0.216 302 S C 0.663 175.215 174.600 -0.080 0.000 0.987 302 S CA -0.061 58.077 58.200 -0.104 0.000 0.909 302 S CB 0.165 63.274 63.200 -0.151 0.000 0.781 302 S HN 0.158 nan 8.310 nan 0.000 0.521 303 I N 2.970 123.397 120.570 -0.238 0.000 2.517 303 I HA 0.095 4.624 4.170 0.599 0.000 0.285 303 I C -1.405 174.681 176.117 -0.053 0.000 1.106 303 I CA -1.947 59.230 61.300 -0.204 0.000 1.402 303 I CB 0.563 38.381 38.000 -0.302 0.000 1.399 303 I HN -0.011 nan 8.210 nan 0.000 0.535 304 P HA -0.341 nan 4.420 nan 0.000 0.233 304 P C 1.271 178.580 177.300 0.015 0.000 0.771 304 P CA 2.134 65.183 63.100 -0.085 0.000 1.081 304 P CB -0.068 31.615 31.700 -0.029 0.000 0.741 305 S N -2.957 112.790 115.700 0.080 0.000 2.603 305 S HA -0.025 4.804 4.470 0.599 0.000 0.220 305 S C 1.672 176.316 174.600 0.074 0.000 0.967 305 S CA 0.079 58.318 58.200 0.065 0.000 0.920 305 S CB -1.271 61.974 63.200 0.076 0.000 0.773 305 S HN 0.075 nan 8.310 nan 0.000 0.529 306 F N 3.380 123.308 119.950 -0.037 0.000 2.069 306 F HA -0.134 4.752 4.527 0.599 0.000 0.298 306 F C 2.422 178.192 175.800 -0.050 0.000 1.113 306 F CA 1.724 59.698 58.000 -0.042 0.000 1.214 306 F CB -0.713 38.246 39.000 -0.068 0.000 0.978 306 F HN 0.176 nan 8.300 nan 0.000 0.474 307 S N -0.368 115.391 115.700 0.098 0.000 2.419 307 S HA -0.201 4.628 4.470 0.599 0.000 0.235 307 S C 2.108 176.633 174.600 -0.126 0.000 1.019 307 S CA 1.251 59.444 58.200 -0.012 0.000 0.982 307 S CB -0.755 62.464 63.200 0.032 0.000 0.789 307 S HN 0.609 nan 8.310 nan 0.000 0.490 308 S N 0.906 116.529 115.700 -0.128 0.000 2.481 308 S HA 0.135 4.964 4.470 0.599 0.000 0.231 308 S C 0.600 175.037 174.600 -0.271 0.000 0.996 308 S CA 0.002 58.093 58.200 -0.181 0.000 0.942 308 S CB -0.573 62.552 63.200 -0.125 0.000 0.768 308 S HN 0.342 nan 8.310 nan 0.000 0.520 309 L N 1.384 122.445 121.223 -0.270 0.000 2.452 309 L HA 0.350 5.050 4.340 0.599 0.000 0.267 309 L C 0.279 176.988 176.870 -0.268 0.000 1.188 309 L CA -0.846 53.833 54.840 -0.267 0.000 0.821 309 L CB 0.094 41.957 42.059 -0.327 0.000 1.102 309 L HN 0.135 nan 8.230 nan 0.000 0.470 310 F N 1.115 120.988 119.950 -0.128 0.000 2.506 310 F HA -0.028 4.857 4.527 0.598 0.000 0.351 310 F C 1.085 176.814 175.800 -0.119 0.000 1.136 310 F CA 0.015 57.956 58.000 -0.098 0.000 1.298 310 F CB 0.419 39.380 39.000 -0.065 0.000 1.145 310 F HN 0.324 nan 8.300 nan 0.000 0.593 311 L N 3.187 124.507 121.223 0.163 0.000 2.089 311 L HA -0.306 4.393 4.340 0.599 0.000 0.213 311 L C 1.998 178.892 176.870 0.040 0.000 1.079 311 L CA 2.397 57.273 54.840 0.059 0.000 0.758 311 L CB -1.103 41.002 42.059 0.075 0.000 0.891 311 L HN 0.800 nan 8.230 nan 0.000 0.433 312 N N -2.459 116.278 118.700 0.062 0.000 2.166 312 N HA -0.195 4.904 4.740 0.599 0.000 0.186 312 N C 1.326 176.852 175.510 0.027 0.000 1.019 312 N CA 1.205 54.275 53.050 0.032 0.000 0.856 312 N CB -0.398 38.094 38.487 0.010 0.000 0.993 312 N HN 0.278 nan 8.380 nan 0.000 0.426 313 D N 0.541 120.952 120.400 0.018 0.000 2.183 313 D HA -0.076 4.923 4.640 0.599 0.000 0.203 313 D C 1.989 178.245 176.300 -0.074 0.000 0.969 313 D CA 0.713 54.706 54.000 -0.012 0.000 0.842 313 D CB -0.123 40.665 40.800 -0.021 0.000 0.957 313 D HN 0.434 nan 8.370 nan 0.000 0.484 314 Q N 0.013 119.711 119.800 -0.170 0.000 2.124 314 Q HA -0.088 4.612 4.340 0.599 0.000 0.202 314 Q C 2.248 178.302 176.000 0.088 0.000 0.977 314 Q CA 0.797 56.451 55.803 -0.249 0.000 0.850 314 Q CB 0.152 28.714 28.738 -0.293 0.000 0.901 314 Q HN 0.151 nan 8.270 nan 0.000 0.429 315 V N 0.227 120.177 119.914 0.059 0.000 2.358 315 V HA -0.239 4.241 4.120 0.599 0.000 0.246 315 V C 2.171 178.315 176.094 0.083 0.000 1.047 315 V CA 2.060 64.403 62.300 0.073 0.000 1.035 315 V CB -0.673 31.175 31.823 0.042 0.000 0.658 315 V HN 0.416 nan 8.190 nan 0.000 0.452 316 T N 0.516 115.129 114.554 0.099 0.000 2.684 316 T HA -0.174 4.536 4.350 0.599 0.000 0.267 316 T C 1.886 176.726 174.700 0.232 0.000 1.036 316 T CA 1.688 63.892 62.100 0.174 0.000 1.148 316 T CB -0.326 68.642 68.868 0.167 0.000 0.863 316 T HN 0.284 nan 8.240 nan 0.000 0.436 317 L N 0.277 121.616 121.223 0.194 0.000 2.042 317 L HA -0.088 4.612 4.340 0.599 0.000 0.210 317 L C 2.492 179.482 176.870 0.200 0.000 1.076 317 L CA 1.237 56.212 54.840 0.225 0.000 0.749 317 L CB -0.572 41.665 42.059 0.297 0.000 0.893 317 L HN 0.272 nan 8.230 nan 0.000 0.432 318 L N -0.398 120.933 121.223 0.180 0.000 2.109 318 L HA -0.202 4.497 4.340 0.599 0.000 0.207 318 L C 2.720 179.589 176.870 -0.002 0.000 1.086 318 L CA 1.078 55.969 54.840 0.085 0.000 0.760 318 L CB -0.473 41.638 42.059 0.086 0.000 0.910 318 L HN 0.251 nan 8.230 nan 0.000 0.437 319 K N 0.115 120.496 120.400 -0.032 0.000 2.009 319 K HA -0.231 4.448 4.320 0.599 0.000 0.210 319 K C 1.901 178.338 176.600 -0.271 0.000 1.049 319 K CA 1.950 58.114 56.287 -0.204 0.000 0.929 319 K CB -0.192 32.116 32.500 -0.320 0.000 0.714 319 K HN 0.211 nan 8.250 nan 0.000 0.440 320 Y N -1.000 119.303 120.300 0.006 0.000 2.490 320 Y HA 0.155 5.065 4.550 0.600 0.000 0.281 320 Y C 1.985 177.888 175.900 0.005 0.000 1.174 320 Y CA 0.588 58.692 58.100 0.007 0.000 1.295 320 Y CB 0.665 39.128 38.460 0.006 0.000 1.062 320 Y HN 0.239 nan 8.280 nan 0.000 0.522 321 G N -0.954 107.907 108.800 0.102 0.000 2.748 321 G HA2 -0.029 4.290 3.960 0.599 0.000 0.204 321 G HA3 -0.029 4.290 3.960 0.599 0.000 0.204 321 G C 1.577 176.446 174.900 -0.052 0.000 1.095 321 G CA 0.644 45.767 45.100 0.038 0.000 0.775 321 G HN 0.243 nan 8.290 nan 0.000 0.531 322 V N -0.729 119.122 119.914 -0.105 0.000 2.332 322 V HA -0.231 4.248 4.120 0.599 0.000 0.248 322 V C 2.271 178.120 176.094 -0.409 0.000 1.055 322 V CA 2.428 64.585 62.300 -0.238 0.000 1.038 322 V CB -1.266 30.378 31.823 -0.299 0.000 0.651 322 V HN 0.361 nan 8.190 nan 0.000 0.450 323 H N 0.525 119.411 119.070 -0.307 0.000 2.423 323 H HA 0.009 4.922 4.556 0.595 0.000 0.297 323 H C 2.400 177.330 175.328 -0.663 0.000 1.075 323 H CA 1.808 57.510 56.048 -0.577 0.000 1.342 323 H CB -0.086 29.445 29.762 -0.385 0.000 1.395 323 H HN 0.549 nan 8.280 nan 0.000 0.530 324 E N 0.104 120.181 120.200 -0.204 0.000 2.110 324 E HA -0.143 4.566 4.350 0.599 0.000 0.193 324 E C 2.324 178.802 176.600 -0.204 0.000 0.988 324 E CA 0.792 57.105 56.400 -0.145 0.000 0.804 324 E CB -0.026 29.634 29.700 -0.066 0.000 0.745 324 E HN 0.518 nan 8.360 nan 0.000 0.458 325 A N 0.788 123.479 122.820 -0.214 0.000 1.929 325 A HA -0.112 4.567 4.320 0.599 0.000 0.216 325 A C 2.094 179.521 177.584 -0.260 0.000 1.176 325 A CA 0.805 52.732 52.037 -0.183 0.000 0.628 325 A CB -0.386 18.538 19.000 -0.127 0.000 0.816 325 A HN 0.137 nan 8.150 nan 0.000 0.444 326 I N -1.461 118.862 120.570 -0.412 0.000 2.315 326 I HA -0.185 4.345 4.170 0.599 0.000 0.248 326 I C 1.893 177.820 176.117 -0.316 0.000 1.117 326 I CA 1.004 62.041 61.300 -0.439 0.000 1.404 326 I CB -0.329 37.313 38.000 -0.596 0.000 1.071 326 I HN 0.243 nan 8.210 nan 0.000 0.419 327 F N 1.062 120.873 119.950 -0.231 0.000 2.325 327 F HA -0.038 4.845 4.527 0.593 0.000 0.299 327 F C 2.540 178.165 175.800 -0.292 0.000 1.090 327 F CA 0.638 58.462 58.000 -0.294 0.000 1.392 327 F CB -1.295 37.463 39.000 -0.403 0.000 1.053 327 F HN -0.006 nan 8.300 nan 0.000 0.521 328 A N -0.012 122.736 122.820 -0.120 0.000 1.854 328 A HA -0.146 4.533 4.320 0.599 0.000 0.214 328 A C 2.214 179.714 177.584 -0.139 0.000 1.192 328 A CA 1.356 53.283 52.037 -0.183 0.000 0.611 328 A CB -0.727 18.254 19.000 -0.032 0.000 0.832 328 A HN 0.287 nan 8.150 nan 0.000 0.442 329 M N -0.754 118.782 119.600 -0.107 0.000 2.460 329 M HA -0.039 4.801 4.480 0.599 0.000 0.263 329 M C 1.870 178.120 176.300 -0.084 0.000 1.071 329 M CA 0.580 55.816 55.300 -0.107 0.000 1.096 329 M CB -0.268 32.174 32.600 -0.263 0.000 1.408 329 M HN 0.394 nan 8.290 nan 0.000 0.463 330 L N 0.749 121.930 121.223 -0.070 0.000 2.191 330 L HA -0.050 4.650 4.340 0.599 0.000 0.212 330 L C 2.488 179.332 176.870 -0.044 0.000 1.103 330 L CA 1.668 56.472 54.840 -0.060 0.000 0.769 330 L CB -0.792 41.251 42.059 -0.027 0.000 0.908 330 L HN 0.210 nan 8.230 nan 0.000 0.438 331 A N -1.532 121.296 122.820 0.013 0.000 1.933 331 A HA -0.181 4.498 4.320 0.599 0.000 0.218 331 A C 2.338 179.974 177.584 0.088 0.000 1.175 331 A CA 1.757 53.842 52.037 0.080 0.000 0.628 331 A CB -0.842 18.284 19.000 0.211 0.000 0.814 331 A HN 0.501 nan 8.150 nan 0.000 0.444 332 S N -0.152 115.597 115.700 0.083 0.000 2.440 332 S HA -0.150 4.679 4.470 0.599 0.000 0.240 332 S C 1.424 176.066 174.600 0.070 0.000 1.014 332 S CA 1.542 59.793 58.200 0.085 0.000 0.980 332 S CB -0.539 62.704 63.200 0.072 0.000 0.775 332 S HN 0.847 nan 8.310 nan 0.000 0.499 333 I N -2.273 118.322 120.570 0.042 0.000 3.936 333 I HA 0.409 4.938 4.170 0.599 0.000 0.330 333 I C -0.313 175.839 176.117 0.059 0.000 1.509 333 I CA -0.396 60.938 61.300 0.057 0.000 1.126 333 I CB 0.331 38.348 38.000 0.028 0.000 1.115 333 I HN -0.116 nan 8.210 nan 0.000 0.424 334 V N 1.915 121.859 119.914 0.050 0.000 2.716 334 V HA 0.462 4.942 4.120 0.599 0.000 0.304 334 V C -0.179 176.032 176.094 0.195 0.000 1.053 334 V CA -0.320 62.016 62.300 0.060 0.000 0.984 334 V CB 1.678 33.457 31.823 -0.073 0.000 1.021 334 V HN 0.407 nan 8.190 nan 0.000 0.467 335 N N 1.716 120.608 118.700 0.320 0.000 2.701 335 N HA 0.476 5.575 4.740 0.599 0.000 0.290 335 N C 0.796 176.506 175.510 0.334 0.000 1.338 335 N CA 0.121 53.368 53.050 0.329 0.000 0.799 335 N CB 2.049 40.810 38.487 0.457 0.000 1.491 335 N HN 0.476 nan 8.380 nan 0.000 0.540 336 K N -0.393 120.143 120.400 0.227 0.000 2.217 336 K HA 0.007 4.686 4.320 0.599 0.000 0.202 336 K C 0.348 176.996 176.600 0.081 0.000 1.051 336 K CA 1.642 58.020 56.287 0.151 0.000 0.952 336 K CB -0.286 32.273 32.500 0.097 0.000 0.736 336 K HN 0.649 nan 8.250 nan 0.000 0.453 337 D N -1.141 119.343 120.400 0.139 0.000 2.599 337 D HA 0.277 5.277 4.640 0.599 0.000 0.249 337 D C 0.291 176.687 176.300 0.161 0.000 1.313 337 D CA 0.533 54.577 54.000 0.073 0.000 0.815 337 D CB 0.829 41.692 40.800 0.106 0.000 1.077 337 D HN 0.479 nan 8.370 nan 0.000 0.492 338 G N 0.671 109.596 108.800 0.208 0.000 2.349 338 G HA2 0.450 4.769 3.960 0.599 0.000 0.294 338 G HA3 0.450 4.769 3.960 0.599 0.000 0.294 338 G C -2.270 172.564 174.900 -0.111 0.000 1.380 338 G CA -0.793 44.247 45.100 -0.100 0.000 0.811 338 G HN 0.092 nan 8.290 nan 0.000 0.519 339 L N -0.288 120.558 121.223 -0.629 0.000 2.472 339 L HA 0.755 5.454 4.340 0.599 0.000 0.260 339 L C -0.987 175.642 176.870 -0.402 0.000 0.963 339 L CA -1.097 53.571 54.840 -0.287 0.000 0.829 339 L CB 1.809 43.812 42.059 -0.093 0.000 1.348 339 L HN 0.606 nan 8.230 nan 0.000 0.408 340 L N 4.221 125.407 121.223 -0.062 0.000 2.436 340 L HA 0.621 5.320 4.340 0.599 0.000 0.265 340 L C -0.245 176.665 176.870 0.066 0.000 1.168 340 L CA -0.542 54.356 54.840 0.097 0.000 0.815 340 L CB 1.414 43.583 42.059 0.183 0.000 1.109 340 L HN 0.537 nan 8.230 nan 0.000 0.462 341 V N -0.636 119.358 119.914 0.134 0.000 3.049 341 V HA 0.842 5.321 4.120 0.599 0.000 0.309 341 V C -0.087 176.147 176.094 0.234 0.000 1.148 341 V CA -0.978 61.417 62.300 0.159 0.000 0.990 341 V CB 1.390 33.318 31.823 0.175 0.000 1.039 341 V HN 1.078 nan 8.190 nan 0.000 0.430 342 A N 2.121 125.100 122.820 0.266 0.000 1.759 342 A HA -0.153 4.526 4.320 0.599 0.000 0.234 342 A C 1.009 178.696 177.584 0.171 0.000 1.288 342 A CA 1.436 53.663 52.037 0.316 0.000 0.717 342 A CB -2.257 17.100 19.000 0.595 0.000 1.193 342 A HN 2.507 nan 8.150 nan 0.000 0.250 343 N N -1.150 117.621 118.700 0.120 0.000 2.765 343 N HA -0.167 4.933 4.740 0.599 0.000 0.248 343 N C 1.664 177.221 175.510 0.077 0.000 1.063 343 N CA 3.363 56.458 53.050 0.074 0.000 0.862 343 N CB -0.911 37.603 38.487 0.044 0.000 1.145 343 N HN 2.699 nan 8.380 nan 0.000 0.581 344 G N -2.654 106.211 108.800 0.108 0.000 2.176 344 G HA2 -0.339 3.981 3.960 0.599 0.000 0.253 344 G HA3 -0.339 3.981 3.960 0.599 0.000 0.253 344 G C 0.986 175.965 174.900 0.132 0.000 0.979 344 G CA 1.130 46.304 45.100 0.123 0.000 0.641 344 G HN 1.239 nan 8.290 nan 0.000 0.530 345 S N -0.333 115.433 115.700 0.109 0.000 2.399 345 S HA 0.379 5.209 4.470 0.599 0.000 0.231 345 S C 1.463 176.167 174.600 0.173 0.000 1.022 345 S CA 1.497 59.751 58.200 0.091 0.000 0.983 345 S CB 0.045 63.248 63.200 0.005 0.000 0.803 345 S HN 1.783 nan 8.310 nan 0.000 0.480 346 G N -0.014 108.921 108.800 0.225 0.000 2.489 346 G HA2 0.623 4.942 3.960 0.599 0.000 0.327 346 G HA3 0.623 4.942 3.960 0.599 0.000 0.327 346 G C -1.619 173.469 174.900 0.313 0.000 1.189 346 G CA -0.999 44.277 45.100 0.293 0.000 0.962 346 G HN 0.299 nan 8.290 nan 0.000 0.486 347 F N 1.691 121.705 119.950 0.106 0.000 2.941 347 F HA 0.453 5.344 4.527 0.607 0.000 0.359 347 F C -0.638 175.202 175.800 0.067 0.000 1.231 347 F CA -0.748 57.306 58.000 0.091 0.000 1.089 347 F CB 1.446 40.492 39.000 0.077 0.000 1.407 347 F HN 0.348 nan 8.300 nan 0.000 0.538 348 V N 3.926 123.713 119.914 -0.212 0.000 2.546 348 V HA 0.340 4.819 4.120 0.599 0.000 0.284 348 V C 0.505 176.503 176.094 -0.161 0.000 1.050 348 V CA -0.263 61.989 62.300 -0.080 0.000 0.981 348 V CB 1.453 33.306 31.823 0.050 0.000 0.990 348 V HN 0.788 nan 8.190 nan 0.000 0.474 349 T N 2.026 116.630 114.554 0.083 0.000 2.889 349 T HA 0.284 4.994 4.350 0.599 0.000 0.291 349 T C 1.007 175.757 174.700 0.085 0.000 0.995 349 T CA -0.472 61.701 62.100 0.121 0.000 1.092 349 T CB 1.053 70.054 68.868 0.220 0.000 0.954 349 T HN 0.652 nan 8.240 nan 0.000 0.506 350 R N 1.046 121.494 120.500 -0.086 0.000 2.105 350 R HA -0.119 4.580 4.340 0.599 0.000 0.239 350 R C 1.945 178.156 176.300 -0.150 0.000 1.135 350 R CA 1.416 57.318 56.100 -0.331 0.000 0.967 350 R CB -0.128 29.729 30.300 -0.738 0.000 0.861 350 R HN 0.728 nan 8.270 nan 0.000 0.442 351 E N 0.139 120.315 120.200 -0.040 0.000 2.051 351 E HA -0.209 4.500 4.350 0.599 0.000 0.192 351 E C 1.657 178.303 176.600 0.076 0.000 0.991 351 E CA 1.068 57.475 56.400 0.012 0.000 0.799 351 E CB -0.492 29.238 29.700 0.050 0.000 0.748 351 E HN 0.322 nan 8.360 nan 0.000 0.449 352 F N 1.645 121.607 119.950 0.019 0.000 2.095 352 F HA -0.185 4.650 4.527 0.513 0.000 0.298 352 F C 2.160 177.975 175.800 0.025 0.000 1.104 352 F CA 1.247 59.269 58.000 0.038 0.000 1.232 352 F CB -0.470 38.563 39.000 0.055 0.000 0.987 352 F HN -0.071 nan 8.300 nan 0.000 0.475 353 L N -0.023 121.128 121.223 -0.120 0.000 2.042 353 L HA -0.218 4.481 4.340 0.599 0.000 0.210 353 L C 2.707 179.473 176.870 -0.173 0.000 1.076 353 L CA 1.427 56.147 54.840 -0.199 0.000 0.749 353 L CB -0.633 41.437 42.059 0.018 0.000 0.893 353 L HN 0.076 nan 8.230 nan 0.000 0.432 354 R N -0.243 120.189 120.500 -0.113 0.000 2.189 354 R HA -0.100 4.600 4.340 0.599 0.000 0.223 354 R C 2.326 178.570 176.300 -0.094 0.000 1.092 354 R CA 1.453 57.502 56.100 -0.085 0.000 0.989 354 R CB -0.213 30.045 30.300 -0.070 0.000 0.876 354 R HN 0.453 nan 8.270 nan 0.000 0.457 355 S N 0.114 115.737 115.700 -0.128 0.000 2.603 355 S HA 0.084 4.913 4.470 0.599 0.000 0.220 355 S C 0.946 175.458 174.600 -0.147 0.000 0.967 355 S CA -0.159 57.977 58.200 -0.106 0.000 0.920 355 S CB -0.179 62.986 63.200 -0.058 0.000 0.773 355 S HN 0.093 nan 8.310 nan 0.000 0.529 356 L N 2.271 123.370 121.223 -0.207 0.000 2.483 356 L HA 0.193 4.892 4.340 0.599 0.000 0.275 356 L C 1.232 178.067 176.870 -0.058 0.000 1.220 356 L CA -0.485 54.256 54.840 -0.165 0.000 0.833 356 L CB 0.250 42.220 42.059 -0.148 0.000 1.102 356 L HN 0.329 nan 8.230 nan 0.000 0.490 357 R N 2.175 122.668 120.500 -0.011 0.000 2.644 357 R HA -0.109 4.590 4.340 0.599 0.000 0.265 357 R C 1.028 177.310 176.300 -0.030 0.000 0.985 357 R CA -0.331 55.772 56.100 0.004 0.000 1.097 357 R CB 0.517 30.850 30.300 0.054 0.000 0.931 357 R HN 0.541 nan 8.270 nan 0.000 0.419 358 K N 3.186 123.547 120.400 -0.065 0.000 2.159 358 K HA -0.227 4.452 4.320 0.599 0.000 0.217 358 K C -0.807 175.694 176.600 -0.166 0.000 1.048 358 K CA 2.506 58.732 56.287 -0.103 0.000 0.941 358 K CB -1.432 31.008 32.500 -0.101 0.000 0.738 358 K HN 0.658 nan 8.250 nan 0.000 0.469 359 P HA -0.029 nan 4.420 nan 0.000 0.215 359 P C 1.465 178.491 177.300 -0.457 0.000 1.157 359 P CA 0.982 63.807 63.100 -0.458 0.000 0.869 359 P CB -0.153 31.107 31.700 -0.733 0.000 0.781 360 F N 1.717 121.553 119.950 -0.189 0.000 2.546 360 F HA -0.073 4.843 4.527 0.647 0.000 0.298 360 F C 2.539 178.281 175.800 -0.096 0.000 1.120 360 F CA 1.331 59.224 58.000 -0.178 0.000 1.456 360 F CB -1.347 37.535 39.000 -0.196 0.000 1.088 360 F HN 0.020 nan 8.300 nan 0.000 0.572 361 S N -0.104 115.613 115.700 0.029 0.000 2.428 361 S HA -0.181 4.648 4.470 0.599 0.000 0.230 361 S C 1.290 175.890 174.600 0.001 0.000 1.014 361 S CA 1.173 59.373 58.200 0.000 0.000 0.957 361 S CB -0.680 62.497 63.200 -0.038 0.000 0.784 361 S HN 0.529 nan 8.310 nan 0.000 0.499 362 D N 1.479 121.867 120.400 -0.020 0.000 2.340 362 D HA 0.113 5.112 4.640 0.599 0.000 0.217 362 D C 1.417 177.722 176.300 0.007 0.000 1.081 362 D CA -0.054 53.937 54.000 -0.014 0.000 0.842 362 D CB -0.501 40.273 40.800 -0.043 0.000 0.934 362 D HN 0.705 nan 8.370 nan 0.000 0.511 363 I N -1.927 118.669 120.570 0.043 0.000 3.883 363 I HA 0.178 4.707 4.170 0.599 0.000 0.326 363 I C 1.180 177.367 176.117 0.115 0.000 1.283 363 I CA -0.131 61.225 61.300 0.093 0.000 1.161 363 I CB -0.134 37.956 38.000 0.149 0.000 1.012 363 I HN 0.011 nan 8.210 nan 0.000 0.421 364 I N -1.265 119.365 120.570 0.100 0.000 4.244 364 I HA 0.199 4.728 4.170 0.599 0.000 0.318 364 I C 2.102 178.314 176.117 0.159 0.000 1.282 364 I CA 0.456 61.821 61.300 0.107 0.000 1.276 364 I CB -0.616 37.481 38.000 0.162 0.000 1.183 364 I HN 0.068 nan 8.210 nan 0.000 0.431 365 E N 2.994 123.281 120.200 0.146 0.000 2.110 365 E HA -0.083 4.626 4.350 0.599 0.000 0.193 365 E C -0.735 175.954 176.600 0.149 0.000 0.988 365 E CA 1.796 58.299 56.400 0.172 0.000 0.804 365 E CB -1.261 28.480 29.700 0.069 0.000 0.745 365 E HN 0.292 nan 8.360 nan 0.000 0.458 366 P HA -0.101 nan 4.420 nan 0.000 0.218 366 P C 0.545 177.855 177.300 0.016 0.000 1.149 366 P CA 1.621 64.739 63.100 0.030 0.000 0.817 366 P CB 0.047 31.732 31.700 -0.025 0.000 0.785 367 K N -2.302 118.053 120.400 -0.074 0.000 2.296 367 K HA -0.011 4.668 4.320 0.599 0.000 0.200 367 K C 1.636 178.219 176.600 -0.029 0.000 1.048 367 K CA 0.795 56.979 56.287 -0.172 0.000 0.966 367 K CB -0.384 31.868 32.500 -0.413 0.000 0.754 367 K HN 0.093 nan 8.250 nan 0.000 0.466 368 F N 2.147 122.112 119.950 0.025 0.000 2.149 368 F HA -0.089 4.791 4.527 0.588 0.000 0.294 368 F C 2.209 178.053 175.800 0.074 0.000 1.095 368 F CA 1.203 59.234 58.000 0.052 0.000 1.276 368 F CB -0.046 38.971 39.000 0.028 0.000 1.023 368 F HN 0.076 nan 8.300 nan 0.000 0.480 369 E N -0.767 119.595 120.200 0.271 0.000 2.515 369 E HA -0.227 4.482 4.350 0.599 0.000 0.201 369 E C 1.659 178.358 176.600 0.165 0.000 1.071 369 E CA 0.853 57.360 56.400 0.178 0.000 0.880 369 E CB -0.768 29.009 29.700 0.128 0.000 0.828 369 E HN 0.527 nan 8.360 nan 0.000 0.540 370 F N 1.144 121.125 119.950 0.051 0.000 2.453 370 F HA 0.405 5.290 4.527 0.598 0.000 0.284 370 F C 2.294 178.146 175.800 0.087 0.000 1.065 370 F CA 0.697 58.725 58.000 0.047 0.000 1.411 370 F CB -0.140 38.850 39.000 -0.017 0.000 1.131 370 F HN 0.032 nan 8.300 nan 0.000 0.582 371 A N 0.374 123.307 122.820 0.188 0.000 1.933 371 A HA -0.088 4.591 4.320 0.599 0.000 0.218 371 A C 2.170 179.799 177.584 0.074 0.000 1.175 371 A CA 2.063 54.173 52.037 0.122 0.000 0.628 371 A CB -1.344 17.695 19.000 0.065 0.000 0.814 371 A HN 0.292 nan 8.150 nan 0.000 0.444 372 V N 0.114 120.078 119.914 0.084 0.000 2.270 372 V HA -0.262 4.217 4.120 0.599 0.000 0.245 372 V C 2.434 178.530 176.094 0.002 0.000 1.043 372 V CA 2.351 64.696 62.300 0.075 0.000 1.014 372 V CB -0.673 31.213 31.823 0.105 0.000 0.645 372 V HN 0.557 nan 8.190 nan 0.000 0.447 373 K N -0.707 119.663 120.400 -0.049 0.000 2.097 373 K HA -0.176 4.503 4.320 0.599 0.000 0.206 373 K C 2.107 178.611 176.600 -0.160 0.000 1.049 373 K CA 1.723 57.949 56.287 -0.101 0.000 0.933 373 K CB -0.373 32.057 32.500 -0.116 0.000 0.717 373 K HN 0.385 nan 8.250 nan 0.000 0.442 374 F N 2.926 122.627 119.950 -0.415 0.000 2.126 374 F HA -0.186 4.701 4.527 0.601 0.000 0.299 374 F C 1.700 177.370 175.800 -0.217 0.000 1.096 374 F CA 1.417 59.167 58.000 -0.417 0.000 1.255 374 F CB -0.154 38.520 39.000 -0.544 0.000 0.997 374 F HN 0.048 nan 8.300 nan 0.000 0.479 375 N N 0.528 119.209 118.700 -0.031 0.000 2.520 375 N HA -0.098 5.002 4.740 0.599 0.000 0.185 375 N C 1.833 177.274 175.510 -0.115 0.000 1.068 375 N CA 0.940 53.959 53.050 -0.053 0.000 0.911 375 N CB -0.441 38.070 38.487 0.040 0.000 0.961 375 N HN 0.387 nan 8.380 nan 0.000 0.446 376 A N 0.624 123.362 122.820 -0.138 0.000 2.121 376 A HA 0.001 4.680 4.320 0.599 0.000 0.218 376 A C 2.110 179.596 177.584 -0.163 0.000 1.154 376 A CA 0.575 52.540 52.037 -0.119 0.000 0.679 376 A CB -0.345 18.593 19.000 -0.103 0.000 0.795 376 A HN 0.219 nan 8.150 nan 0.000 0.458 377 L N -1.016 120.040 121.223 -0.277 0.000 2.492 377 L HA 0.033 4.732 4.340 0.599 0.000 0.223 377 L C 0.005 176.734 176.870 -0.236 0.000 1.132 377 L CA 0.231 54.885 54.840 -0.311 0.000 0.850 377 L CB -0.617 41.127 42.059 -0.525 0.000 0.966 377 L HN 0.449 nan 8.230 nan 0.000 0.454 378 E N 1.267 121.358 120.200 -0.182 0.000 2.210 378 E HA -0.205 4.505 4.350 0.599 0.000 0.201 378 E C -0.488 176.101 176.600 -0.018 0.000 1.339 378 E CA 0.046 56.404 56.400 -0.070 0.000 0.699 378 E CB -1.762 27.932 29.700 -0.009 0.000 1.126 378 E HN 0.451 nan 8.360 nan 0.000 0.355 379 L N 0.997 122.153 121.223 -0.112 0.000 2.421 379 L HA 0.381 5.080 4.340 0.599 0.000 0.263 379 L C 0.967 177.870 176.870 0.055 0.000 1.122 379 L CA -0.613 54.191 54.840 -0.060 0.000 0.804 379 L CB 0.486 42.428 42.059 -0.197 0.000 1.150 379 L HN 0.187 nan 8.230 nan 0.000 0.457 380 D N -1.638 118.827 120.400 0.107 0.000 2.588 380 D HA 0.133 5.132 4.640 0.599 0.000 0.268 380 D C 0.254 176.595 176.300 0.067 0.000 1.176 380 D CA -0.599 53.457 54.000 0.094 0.000 1.080 380 D CB 0.626 41.477 40.800 0.086 0.000 1.186 380 D HN 0.352 nan 8.370 nan 0.000 0.619 381 D N -0.789 119.663 120.400 0.087 0.000 2.144 381 D HA -0.161 4.839 4.640 0.599 0.000 0.199 381 D C 2.039 178.231 176.300 -0.180 0.000 0.984 381 D CA 1.825 55.847 54.000 0.036 0.000 0.834 381 D CB -0.184 40.800 40.800 0.307 0.000 0.955 381 D HN 0.478 nan 8.370 nan 0.000 0.465 382 S N 1.074 116.645 115.700 -0.214 0.000 2.368 382 S HA -0.170 4.659 4.470 0.599 0.000 0.225 382 S C 1.541 175.957 174.600 -0.307 0.000 1.030 382 S CA 1.107 58.975 58.200 -0.554 0.000 0.999 382 S CB -0.170 62.634 63.200 -0.660 0.000 0.844 382 S HN 0.086 nan 8.310 nan 0.000 0.459 383 D N 1.777 122.160 120.400 -0.028 0.000 2.078 383 D HA -0.034 4.966 4.640 0.599 0.000 0.193 383 D C 1.992 178.312 176.300 0.033 0.000 0.990 383 D CA 0.953 54.995 54.000 0.069 0.000 0.827 383 D CB -0.667 40.198 40.800 0.109 0.000 0.975 383 D HN 0.270 nan 8.370 nan 0.000 0.451 384 L N 1.276 122.499 121.223 0.000 0.000 2.137 384 L HA -0.211 4.488 4.340 0.599 0.000 0.213 384 L C 2.380 179.255 176.870 0.008 0.000 1.085 384 L CA 1.371 56.252 54.840 0.068 0.000 0.760 384 L CB -0.911 41.169 42.059 0.035 0.000 0.893 384 L HN -0.022 nan 8.230 nan 0.000 0.434 385 A N -1.110 121.544 122.820 -0.277 0.000 1.877 385 A HA -0.172 4.507 4.320 0.599 0.000 0.216 385 A C 2.271 179.981 177.584 0.209 0.000 1.186 385 A CA 1.798 53.749 52.037 -0.142 0.000 0.620 385 A CB -0.686 18.221 19.000 -0.156 0.000 0.822 385 A HN 0.419 nan 8.150 nan 0.000 0.443 386 L N -2.345 118.964 121.223 0.143 0.000 2.156 386 L HA -0.081 4.618 4.340 0.599 0.000 0.208 386 L C 2.436 179.483 176.870 0.294 0.000 1.095 386 L CA 1.075 56.048 54.840 0.221 0.000 0.770 386 L CB -0.440 41.718 42.059 0.165 0.000 0.914 386 L HN 0.471 nan 8.230 nan 0.000 0.439 387 F N 0.881 120.919 119.950 0.148 0.000 2.146 387 F HA -0.179 4.707 4.527 0.597 0.000 0.298 387 F C 2.210 178.112 175.800 0.171 0.000 1.096 387 F CA 1.427 59.527 58.000 0.166 0.000 1.275 387 F CB -0.084 39.028 39.000 0.186 0.000 1.008 387 F HN -0.110 nan 8.300 nan 0.000 0.480 388 I N -0.151 120.560 120.570 0.236 0.000 2.252 388 I HA -0.238 4.291 4.170 0.599 0.000 0.245 388 I C 2.644 178.882 176.117 0.201 0.000 1.102 388 I CA 1.075 62.469 61.300 0.158 0.000 1.385 388 I CB -0.910 37.232 38.000 0.237 0.000 1.064 388 I HN 0.169 nan 8.210 nan 0.000 0.414 389 A N 0.852 123.868 122.820 0.326 0.000 1.933 389 A HA -0.175 4.505 4.320 0.599 0.000 0.218 389 A C 2.535 180.186 177.584 0.112 0.000 1.175 389 A CA 1.884 54.056 52.037 0.224 0.000 0.628 389 A CB -0.791 18.333 19.000 0.207 0.000 0.814 389 A HN 0.430 nan 8.150 nan 0.000 0.444 390 A N -0.196 122.675 122.820 0.084 0.000 1.930 390 A HA -0.051 4.628 4.320 0.599 0.000 0.217 390 A C 2.110 179.662 177.584 -0.052 0.000 1.175 390 A CA 1.426 53.478 52.037 0.026 0.000 0.627 390 A CB -0.539 18.467 19.000 0.010 0.000 0.815 390 A HN 0.498 nan 8.150 nan 0.000 0.443 391 I N -0.333 120.153 120.570 -0.141 0.000 2.226 391 I HA -0.247 4.282 4.170 0.599 0.000 0.245 391 I C 2.230 178.326 176.117 -0.035 0.000 1.100 391 I CA 1.298 62.509 61.300 -0.148 0.000 1.374 391 I CB -0.242 37.626 38.000 -0.221 0.000 1.057 391 I HN 0.320 nan 8.210 nan 0.000 0.413 392 I N 0.173 120.747 120.570 0.008 0.000 2.353 392 I HA -0.188 4.341 4.170 0.599 0.000 0.248 392 I C 0.870 177.052 176.117 0.109 0.000 1.119 392 I CA 0.657 61.984 61.300 0.046 0.000 1.417 392 I CB -0.046 37.951 38.000 -0.004 0.000 1.078 392 I HN 0.108 nan 8.210 nan 0.000 0.421 393 L N 2.105 123.390 121.223 0.103 0.000 2.480 393 L HA 0.103 4.802 4.340 0.599 0.000 0.243 393 L C -0.138 176.782 176.870 0.084 0.000 1.315 393 L CA 0.251 55.172 54.840 0.136 0.000 1.231 393 L CB -0.490 41.655 42.059 0.145 0.000 1.444 393 L HN 0.304 nan 8.230 nan 0.000 0.409 394 C N 0.797 120.140 119.300 0.072 0.000 2.251 394 C HA 0.591 5.410 4.460 0.599 0.000 0.323 394 C C 1.743 176.753 174.990 0.033 0.000 1.241 394 C CA -0.665 58.375 59.018 0.037 0.000 1.601 394 C CB 0.385 28.139 27.740 0.023 0.000 2.251 394 C HN 0.866 nan 8.230 nan 0.000 0.488 395 G N 3.002 111.816 108.800 0.023 0.000 2.848 395 G HA2 -0.028 4.292 3.960 0.599 0.000 0.208 395 G HA3 -0.028 4.292 3.960 0.599 0.000 0.208 395 G C 1.010 175.906 174.900 -0.006 0.000 1.152 395 G CA 0.425 45.534 45.100 0.014 0.000 0.789 395 G HN 0.858 nan 8.290 nan 0.000 0.531 396 D N -0.032 120.356 120.400 -0.020 0.000 2.363 396 D HA 0.052 5.052 4.640 0.599 0.000 0.214 396 D C 0.519 176.760 176.300 -0.099 0.000 1.093 396 D CA -0.258 53.714 54.000 -0.046 0.000 0.837 396 D CB 0.286 41.062 40.800 -0.039 0.000 0.948 396 D HN 0.016 nan 8.370 nan 0.000 0.507 397 R N 1.738 122.173 120.500 -0.108 0.000 2.643 397 R HA 0.194 4.893 4.340 0.599 0.000 0.270 397 R C -2.130 174.000 176.300 -0.284 0.000 1.061 397 R CA -1.447 54.501 56.100 -0.254 0.000 1.107 397 R CB -0.718 29.506 30.300 -0.127 0.000 0.999 397 R HN 0.142 nan 8.270 nan 0.000 0.460 398 P HA 0.118 nan 4.420 nan 0.000 0.282 398 P C 0.351 177.585 177.300 -0.108 0.000 1.262 398 P CA 0.127 63.063 63.100 -0.274 0.000 0.773 398 P CB 0.881 32.405 31.700 -0.295 0.000 0.879 399 G N 2.522 111.305 108.800 -0.027 0.000 2.179 399 G HA2 -0.192 4.127 3.960 0.599 0.000 0.220 399 G HA3 -0.192 4.127 3.960 0.599 0.000 0.220 399 G C -0.026 174.890 174.900 0.028 0.000 0.990 399 G CA -0.542 44.575 45.100 0.029 0.000 0.646 399 G HN 0.474 nan 8.290 nan 0.000 0.517 400 L N 0.786 122.014 121.223 0.008 0.000 2.499 400 L HA 0.305 5.005 4.340 0.599 0.000 0.273 400 L C 1.978 178.856 176.870 0.013 0.000 1.195 400 L CA 0.274 55.123 54.840 0.015 0.000 0.882 400 L CB 0.998 43.059 42.059 0.005 0.000 1.133 400 L HN 0.419 nan 8.230 nan 0.000 0.483 401 M N 3.353 122.964 119.600 0.018 0.000 2.276 401 M HA -0.046 4.793 4.480 0.599 0.000 0.262 401 M C 0.826 177.139 176.300 0.021 0.000 1.098 401 M CA 1.411 56.720 55.300 0.015 0.000 1.167 401 M CB 0.243 32.850 32.600 0.012 0.000 1.337 401 M HN 0.623 nan 8.290 nan 0.000 0.446 402 N N 0.595 119.313 118.700 0.030 0.000 3.044 402 N HA 0.201 5.300 4.740 0.599 0.000 0.254 402 N C 0.438 175.959 175.510 0.019 0.000 1.253 402 N CA -0.440 52.628 53.050 0.030 0.000 0.944 402 N CB 0.864 39.379 38.487 0.047 0.000 1.217 402 N HN 0.058 nan 8.380 nan 0.000 0.498 403 V N 3.300 123.223 119.914 0.015 0.000 2.343 403 V HA -0.112 4.367 4.120 0.599 0.000 0.247 403 V C -0.848 175.254 176.094 0.014 0.000 1.051 403 V CA 1.597 63.904 62.300 0.012 0.000 1.036 403 V CB -0.873 30.954 31.823 0.006 0.000 0.654 403 V HN 0.553 nan 8.190 nan 0.000 0.451 404 P HA -0.175 nan 4.420 nan 0.000 0.215 404 P C 1.737 179.046 177.300 0.015 0.000 1.157 404 P CA 1.373 64.481 63.100 0.013 0.000 0.868 404 P CB -0.059 31.648 31.700 0.013 0.000 0.788 405 R N -0.006 120.503 120.500 0.014 0.000 2.083 405 R HA -0.107 4.592 4.340 0.599 0.000 0.237 405 R C 1.950 178.262 176.300 0.019 0.000 1.137 405 R CA 1.685 57.792 56.100 0.011 0.000 0.951 405 R CB -1.516 28.785 30.300 0.002 0.000 0.851 405 R HN -0.019 nan 8.270 nan 0.000 0.434 406 V N 1.046 120.973 119.914 0.021 0.000 2.295 406 V HA -0.223 4.256 4.120 0.599 0.000 0.246 406 V C 2.046 178.165 176.094 0.043 0.000 1.049 406 V CA 2.275 64.597 62.300 0.037 0.000 1.024 406 V CB -0.539 31.306 31.823 0.036 0.000 0.648 406 V HN 0.438 nan 8.190 nan 0.000 0.447 407 E N 0.371 120.589 120.200 0.030 0.000 2.118 407 E HA -0.227 4.482 4.350 0.599 0.000 0.195 407 E C 2.297 178.916 176.600 0.030 0.000 0.992 407 E CA 1.349 57.766 56.400 0.029 0.000 0.804 407 E CB -0.346 29.366 29.700 0.020 0.000 0.741 407 E HN 0.625 nan 8.360 nan 0.000 0.458 408 A N 1.247 124.083 122.820 0.026 0.000 1.873 408 A HA -0.166 4.513 4.320 0.599 0.000 0.215 408 A C 2.196 179.796 177.584 0.027 0.000 1.186 408 A CA 1.090 53.139 52.037 0.021 0.000 0.616 408 A CB -0.563 18.446 19.000 0.015 0.000 0.823 408 A HN 0.126 nan 8.150 nan 0.000 0.442 409 I N -0.633 119.965 120.570 0.047 0.000 2.179 409 I HA -0.322 4.207 4.170 0.599 0.000 0.242 409 I C 2.830 178.998 176.117 0.085 0.000 1.088 409 I CA 1.871 63.218 61.300 0.079 0.000 1.357 409 I CB -0.495 37.576 38.000 0.119 0.000 1.051 409 I HN 0.535 nan 8.210 nan 0.000 0.409 410 Q N 1.038 120.887 119.800 0.080 0.000 2.077 410 Q HA -0.330 4.370 4.340 0.599 0.000 0.206 410 Q C 1.829 177.870 176.000 0.068 0.000 0.989 410 Q CA 2.549 58.400 55.803 0.081 0.000 0.853 410 Q CB -0.151 28.624 28.738 0.061 0.000 0.907 410 Q HN 0.442 nan 8.270 nan 0.000 0.418 411 D N -0.793 119.634 120.400 0.046 0.000 2.133 411 D HA -0.180 4.820 4.640 0.599 0.000 0.195 411 D C 1.923 178.235 176.300 0.020 0.000 0.997 411 D CA 2.330 56.354 54.000 0.041 0.000 0.840 411 D CB -0.141 40.675 40.800 0.027 0.000 0.947 411 D HN 0.540 nan 8.370 nan 0.000 0.452 412 T N -1.647 112.885 114.554 -0.037 0.000 2.777 412 T HA -0.112 4.597 4.350 0.599 0.000 0.266 412 T C 2.261 176.863 174.700 -0.163 0.000 1.040 412 T CA 1.039 63.038 62.100 -0.168 0.000 1.141 412 T CB -0.670 67.988 68.868 -0.351 0.000 0.868 412 T HN 0.219 nan 8.240 nan 0.000 0.444 413 I N 0.535 121.106 120.570 0.002 0.000 2.163 413 I HA -0.111 4.418 4.170 0.599 0.000 0.243 413 I C 2.431 178.662 176.117 0.189 0.000 1.085 413 I CA 0.939 62.356 61.300 0.194 0.000 1.347 413 I CB -0.429 37.726 38.000 0.259 0.000 1.044 413 I HN 0.203 nan 8.210 nan 0.000 0.408 414 L N 0.569 121.894 121.223 0.170 0.000 2.083 414 L HA -0.156 4.544 4.340 0.599 0.000 0.209 414 L C 2.585 179.596 176.870 0.236 0.000 1.083 414 L CA 1.726 56.729 54.840 0.271 0.000 0.752 414 L CB -0.910 41.289 42.059 0.233 0.000 0.899 414 L HN 0.160 nan 8.230 nan 0.000 0.433 415 R N -1.249 119.307 120.500 0.092 0.000 2.073 415 R HA -0.027 4.672 4.340 0.599 0.000 0.229 415 R C 2.228 178.559 176.300 0.052 0.000 1.120 415 R CA 1.110 57.199 56.100 -0.019 0.000 0.967 415 R CB -0.508 29.834 30.300 0.070 0.000 0.862 415 R HN 0.341 nan 8.270 nan 0.000 0.436 416 A N 1.744 124.644 122.820 0.132 0.000 1.883 416 A HA -0.191 4.488 4.320 0.599 0.000 0.217 416 A C 2.136 179.858 177.584 0.231 0.000 1.186 416 A CA 1.263 53.438 52.037 0.231 0.000 0.624 416 A CB -0.576 18.562 19.000 0.231 0.000 0.822 416 A HN 0.245 nan 8.150 nan 0.000 0.444 417 L N 0.236 121.582 121.223 0.205 0.000 1.989 417 L HA -0.202 4.497 4.340 0.599 0.000 0.211 417 L C 2.336 179.231 176.870 0.042 0.000 1.071 417 L CA 3.015 57.997 54.840 0.236 0.000 0.749 417 L CB -0.886 41.408 42.059 0.392 0.000 0.890 417 L HN 0.607 nan 8.230 nan 0.000 0.431 418 E N -0.518 119.443 120.200 -0.398 0.000 2.055 418 E HA -0.318 4.391 4.350 0.599 0.000 0.209 418 E C 1.933 178.194 176.600 -0.565 0.000 1.036 418 E CA 2.620 58.344 56.400 -1.128 0.000 0.849 418 E CB -0.672 28.098 29.700 -1.550 0.000 0.767 418 E HN 0.453 nan 8.360 nan 0.000 0.461 419 F N 0.194 120.032 119.950 -0.186 0.000 2.026 419 F HA -0.137 4.750 4.527 0.599 0.000 0.296 419 F C 2.650 178.441 175.800 -0.014 0.000 1.133 419 F CA 1.868 59.819 58.000 -0.083 0.000 1.188 419 F CB -1.509 37.468 39.000 -0.037 0.000 0.968 419 F HN 0.298 nan 8.300 nan 0.000 0.476 420 H N -0.142 119.028 119.070 0.167 0.000 2.368 420 H HA -0.239 4.676 4.556 0.599 0.000 0.292 420 H C 2.002 177.383 175.328 0.088 0.000 1.117 420 H CA 2.108 58.222 56.048 0.111 0.000 1.231 420 H CB -0.449 29.375 29.762 0.104 0.000 1.359 420 H HN 0.100 nan 8.280 nan 0.000 0.490 421 L N 0.591 121.838 121.223 0.040 0.000 2.017 421 L HA -0.167 4.532 4.340 0.599 0.000 0.208 421 L C 2.615 179.483 176.870 -0.004 0.000 1.073 421 L CA 1.830 56.674 54.840 0.007 0.000 0.745 421 L CB -1.074 40.983 42.059 -0.004 0.000 0.894 421 L HN 0.433 nan 8.230 nan 0.000 0.432 422 Q N -1.194 118.592 119.800 -0.023 0.000 2.096 422 Q HA -0.276 4.423 4.340 0.599 0.000 0.208 422 Q C 2.187 178.179 176.000 -0.013 0.000 0.993 422 Q CA 1.969 57.768 55.803 -0.006 0.000 0.862 422 Q CB -0.313 28.442 28.738 0.028 0.000 0.915 422 Q HN 0.612 nan 8.270 nan 0.000 0.416 423 A N 1.127 123.925 122.820 -0.037 0.000 1.821 423 A HA -0.216 4.463 4.320 0.599 0.000 0.215 423 A C 1.775 179.278 177.584 -0.136 0.000 1.214 423 A CA 1.719 53.709 52.037 -0.078 0.000 0.608 423 A CB -0.934 18.013 19.000 -0.088 0.000 0.862 423 A HN 0.319 nan 8.150 nan 0.000 0.448 424 N N -0.627 117.927 118.700 -0.243 0.000 2.137 424 N HA -0.117 4.983 4.740 0.599 0.000 0.190 424 N C -0.384 174.909 175.510 -0.362 0.000 1.017 424 N CA 1.450 54.325 53.050 -0.293 0.000 0.859 424 N CB -0.184 38.097 38.487 -0.344 0.000 1.002 424 N HN 0.652 nan 8.380 nan 0.000 0.428 425 H N -2.112 116.876 119.070 -0.136 0.000 2.953 425 H HA 0.223 5.138 4.556 0.599 0.000 0.290 425 H C -1.771 173.516 175.328 -0.068 0.000 1.113 425 H CA -1.645 54.350 56.048 -0.088 0.000 1.454 425 H CB 1.729 31.444 29.762 -0.078 0.000 1.525 425 H HN 0.114 nan 8.280 nan 0.000 0.505 426 P HA -0.078 nan 4.420 nan 0.000 0.222 426 P C 0.755 178.058 177.300 0.006 0.000 1.157 426 P CA 0.778 63.877 63.100 -0.002 0.000 0.816 426 P CB 0.855 32.540 31.700 -0.025 0.000 0.813 427 D N 1.112 121.516 120.400 0.006 0.000 2.103 427 D HA -0.061 4.938 4.640 0.599 0.000 0.199 427 D C 1.282 177.588 176.300 0.010 0.000 0.978 427 D CA 0.391 54.393 54.000 0.004 0.000 0.829 427 D CB -0.993 39.805 40.800 -0.003 0.000 0.981 427 D HN 0.054 nan 8.370 nan 0.000 0.464 428 A N 0.234 123.068 122.820 0.023 0.000 2.290 428 A HA 0.353 5.033 4.320 0.599 0.000 0.308 428 A C 0.698 178.284 177.584 0.003 0.000 1.246 428 A CA 1.344 53.387 52.037 0.009 0.000 0.929 428 A CB -0.640 18.363 19.000 0.006 0.000 1.125 428 A HN 0.660 nan 8.150 nan 0.000 0.522 429 Q N -2.813 116.984 119.800 -0.005 0.000 2.296 429 Q HA 0.648 5.347 4.340 0.599 0.000 0.254 429 Q C -0.027 175.973 176.000 -0.000 0.000 0.936 429 Q CA 0.747 56.550 55.803 -0.000 0.000 0.834 429 Q CB 0.004 28.741 28.738 -0.002 0.000 1.340 429 Q HN 2.648 nan 8.270 nan 0.000 0.428 430 Q N 0.850 120.659 119.800 0.015 0.000 2.464 430 Q HA -0.143 4.557 4.340 0.599 0.000 0.304 430 Q C 0.478 176.487 176.000 0.015 0.000 1.401 430 Q CA 1.306 57.125 55.803 0.027 0.000 0.806 430 Q CB -2.734 26.012 28.738 0.014 0.000 1.134 430 Q HN 1.602 nan 8.270 nan 0.000 0.411 431 L N -1.165 120.070 121.223 0.021 0.000 2.102 431 L HA 0.097 4.796 4.340 0.599 0.000 0.202 431 L C 2.344 179.239 176.870 0.041 0.000 1.076 431 L CA 1.671 56.496 54.840 -0.024 0.000 0.761 431 L CB -0.154 41.860 42.059 -0.074 0.000 0.921 431 L HN 0.805 nan 8.230 nan 0.000 0.444 432 F N 2.071 121.983 119.950 -0.064 0.000 2.063 432 F HA -0.180 4.706 4.527 0.599 0.000 0.298 432 F C -0.726 175.082 175.800 0.013 0.000 1.109 432 F CA 1.818 59.803 58.000 -0.025 0.000 1.212 432 F CB -1.676 37.301 39.000 -0.038 0.000 0.973 432 F HN 0.076 nan 8.300 nan 0.000 0.480 433 P HA -0.008 nan 4.420 nan 0.000 0.229 433 P C 1.481 178.748 177.300 -0.055 0.000 1.160 433 P CA 2.459 65.491 63.100 -0.114 0.000 0.777 433 P CB -0.301 31.385 31.700 -0.022 0.000 0.814 434 K N 0.103 120.482 120.400 -0.035 0.000 2.103 434 K HA -0.021 4.658 4.320 0.599 0.000 0.204 434 K C 1.913 178.503 176.600 -0.016 0.000 1.052 434 K CA 1.108 57.373 56.287 -0.035 0.000 0.945 434 K CB -1.653 30.805 32.500 -0.069 0.000 0.722 434 K HN 0.129 nan 8.250 nan 0.000 0.443 435 L N 0.172 121.381 121.223 -0.024 0.000 2.179 435 L HA 0.038 4.737 4.340 0.599 0.000 0.208 435 L C 2.638 179.653 176.870 0.241 0.000 1.096 435 L CA 0.561 55.449 54.840 0.080 0.000 0.779 435 L CB -0.244 41.837 42.059 0.035 0.000 0.922 435 L HN 0.258 nan 8.230 nan 0.000 0.443 436 L N -0.564 120.676 121.223 0.028 0.000 2.093 436 L HA -0.213 4.486 4.340 0.599 0.000 0.208 436 L C 2.625 179.533 176.870 0.063 0.000 1.085 436 L CA 0.956 55.789 54.840 -0.012 0.000 0.755 436 L CB -0.342 41.611 42.059 -0.176 0.000 0.904 436 L HN 0.291 nan 8.230 nan 0.000 0.435 437 Q N 0.334 120.170 119.800 0.060 0.000 2.167 437 Q HA -0.173 4.526 4.340 0.599 0.000 0.202 437 Q C 2.092 178.190 176.000 0.163 0.000 0.970 437 Q CA 1.457 57.309 55.803 0.083 0.000 0.855 437 Q CB 0.085 28.856 28.738 0.056 0.000 0.911 437 Q HN 0.131 nan 8.270 nan 0.000 0.438 438 K N -0.232 120.316 120.400 0.246 0.000 2.148 438 K HA -0.054 4.625 4.320 0.599 0.000 0.204 438 K C 2.002 178.861 176.600 0.432 0.000 1.050 438 K CA 1.307 57.845 56.287 0.417 0.000 0.942 438 K CB -0.281 32.556 32.500 0.561 0.000 0.724 438 K HN 0.399 nan 8.250 nan 0.000 0.446 439 M N 0.158 119.967 119.600 0.348 0.000 2.159 439 M HA -0.130 4.709 4.480 0.599 0.000 0.263 439 M C 2.292 178.656 176.300 0.105 0.000 1.063 439 M CA 1.647 57.046 55.300 0.164 0.000 1.110 439 M CB -0.352 32.268 32.600 0.034 0.000 1.374 439 M HN 0.112 nan 8.290 nan 0.000 0.411 440 A N 0.293 123.179 122.820 0.109 0.000 1.898 440 A HA -0.160 4.519 4.320 0.599 0.000 0.216 440 A C 1.702 179.344 177.584 0.097 0.000 1.181 440 A CA 1.767 53.850 52.037 0.077 0.000 0.620 440 A CB -0.616 18.423 19.000 0.064 0.000 0.819 440 A HN 0.364 nan 8.150 nan 0.000 0.442 441 D N 0.285 120.778 120.400 0.156 0.000 2.104 441 D HA -0.139 4.861 4.640 0.599 0.000 0.194 441 D C 1.929 178.294 176.300 0.108 0.000 0.994 441 D CA 1.099 55.208 54.000 0.182 0.000 0.830 441 D CB -0.455 40.549 40.800 0.340 0.000 0.959 441 D HN 0.428 nan 8.370 nan 0.000 0.452 442 L N 0.357 121.632 121.223 0.086 0.000 2.079 442 L HA -0.167 4.532 4.340 0.599 0.000 0.210 442 L C 2.607 179.474 176.870 -0.005 0.000 1.081 442 L CA 1.031 55.830 54.840 -0.069 0.000 0.752 442 L CB -0.253 41.777 42.059 -0.049 0.000 0.896 442 L HN -0.015 nan 8.230 nan 0.000 0.433 443 R N -0.307 120.210 120.500 0.028 0.000 2.148 443 R HA -0.216 4.483 4.340 0.599 0.000 0.227 443 R C 2.290 178.613 176.300 0.038 0.000 1.103 443 R CA 1.296 57.417 56.100 0.035 0.000 0.983 443 R CB 0.021 30.336 30.300 0.025 0.000 0.874 443 R HN 0.230 nan 8.270 nan 0.000 0.451 444 Q N 0.677 120.498 119.800 0.035 0.000 2.137 444 Q HA -0.055 4.644 4.340 0.599 0.000 0.198 444 Q C 1.928 177.943 176.000 0.025 0.000 0.960 444 Q CA 1.190 57.013 55.803 0.033 0.000 0.847 444 Q CB -0.229 28.533 28.738 0.041 0.000 0.915 444 Q HN 0.451 nan 8.270 nan 0.000 0.448 445 L N -0.603 120.620 121.223 -0.000 0.000 2.046 445 L HA -0.155 4.544 4.340 0.599 0.000 0.208 445 L C 1.914 178.806 176.870 0.037 0.000 1.077 445 L CA 1.191 56.001 54.840 -0.050 0.000 0.747 445 L CB -0.238 41.700 42.059 -0.202 0.000 0.896 445 L HN 0.147 nan 8.230 nan 0.000 0.432 446 V N -0.491 119.503 119.914 0.133 0.000 2.427 446 V HA -0.281 4.198 4.120 0.599 0.000 0.248 446 V C 2.540 178.743 176.094 0.182 0.000 1.051 446 V CA 2.210 64.663 62.300 0.255 0.000 1.048 446 V CB -0.663 31.300 31.823 0.235 0.000 0.666 446 V HN 0.518 nan 8.190 nan 0.000 0.456 447 T N -0.226 114.386 114.554 0.098 0.000 2.684 447 T HA -0.197 4.512 4.350 0.599 0.000 0.267 447 T C 1.862 176.580 174.700 0.031 0.000 1.036 447 T CA 1.674 63.804 62.100 0.051 0.000 1.148 447 T CB -0.243 68.637 68.868 0.021 0.000 0.863 447 T HN 0.538 nan 8.240 nan 0.000 0.436 448 E N 0.251 120.469 120.200 0.030 0.000 2.072 448 E HA -0.147 4.562 4.350 0.599 0.000 0.191 448 E C 2.072 178.664 176.600 -0.014 0.000 0.985 448 E CA 1.118 57.518 56.400 0.001 0.000 0.801 448 E CB -0.453 29.246 29.700 -0.001 0.000 0.750 448 E HN 0.598 nan 8.360 nan 0.000 0.452 449 H N 1.324 120.350 119.070 -0.074 0.000 2.290 449 H HA -0.062 4.850 4.556 0.594 0.000 0.298 449 H C 1.988 177.170 175.328 -0.244 0.000 1.087 449 H CA 2.221 58.204 56.048 -0.108 0.000 1.291 449 H CB -0.248 29.520 29.762 0.011 0.000 1.369 449 H HN 0.147 nan 8.280 nan 0.000 0.492 450 A N 0.302 122.978 122.820 -0.239 0.000 1.917 450 A HA -0.285 4.394 4.320 0.599 0.000 0.219 450 A C 2.336 179.714 177.584 -0.344 0.000 1.182 450 A CA 2.039 53.802 52.037 -0.456 0.000 0.633 450 A CB -0.712 18.274 19.000 -0.024 0.000 0.819 450 A HN 0.667 nan 8.150 nan 0.000 0.448 451 Q N -1.127 118.563 119.800 -0.183 0.000 2.020 451 Q HA -0.135 4.564 4.340 0.599 0.000 0.202 451 Q C 2.271 178.162 176.000 -0.183 0.000 0.982 451 Q CA 1.852 57.576 55.803 -0.131 0.000 0.838 451 Q CB -0.260 28.436 28.738 -0.070 0.000 0.899 451 Q HN 0.725 nan 8.270 nan 0.000 0.423 452 M N -0.449 119.021 119.600 -0.217 0.000 2.149 452 M HA -0.206 4.633 4.480 0.599 0.000 0.261 452 M C 2.070 178.201 176.300 -0.280 0.000 1.064 452 M CA 1.120 56.282 55.300 -0.229 0.000 1.102 452 M CB -0.163 32.311 32.600 -0.211 0.000 1.369 452 M HN 0.296 nan 8.290 nan 0.000 0.408 453 M N -0.310 119.045 119.600 -0.407 0.000 2.175 453 M HA -0.156 4.683 4.480 0.599 0.000 0.264 453 M C 1.981 178.155 176.300 -0.210 0.000 1.063 453 M CA 1.700 56.785 55.300 -0.359 0.000 1.119 453 M CB -1.120 31.062 32.600 -0.696 0.000 1.377 453 M HN 0.361 nan 8.290 nan 0.000 0.415 454 Q N -0.509 119.170 119.800 -0.202 0.000 2.046 454 Q HA -0.103 4.596 4.340 0.599 0.000 0.200 454 Q C 2.274 178.222 176.000 -0.087 0.000 0.975 454 Q CA 1.010 56.755 55.803 -0.097 0.000 0.836 454 Q CB -0.153 28.545 28.738 -0.066 0.000 0.896 454 Q HN 0.392 nan 8.270 nan 0.000 0.428 455 R N 0.484 120.914 120.500 -0.118 0.000 2.105 455 R HA -0.117 4.582 4.340 0.599 0.000 0.239 455 R C 2.152 178.368 176.300 -0.141 0.000 1.135 455 R CA 1.107 57.135 56.100 -0.120 0.000 0.967 455 R CB -0.304 29.912 30.300 -0.140 0.000 0.861 455 R HN 0.354 nan 8.270 nan 0.000 0.442 456 I N 0.613 121.080 120.570 -0.172 0.000 2.202 456 I HA -0.272 4.257 4.170 0.599 0.000 0.242 456 I C 2.427 178.495 176.117 -0.083 0.000 1.091 456 I CA 1.102 62.285 61.300 -0.195 0.000 1.368 456 I CB -0.258 37.593 38.000 -0.248 0.000 1.058 456 I HN 0.012 nan 8.210 nan 0.000 0.410 457 K N 1.693 122.075 120.400 -0.029 0.000 2.160 457 K HA -0.231 4.448 4.320 0.599 0.000 0.206 457 K C 1.934 178.537 176.600 0.005 0.000 1.047 457 K CA 1.778 58.079 56.287 0.023 0.000 0.930 457 K CB -0.138 32.383 32.500 0.037 0.000 0.720 457 K HN 0.087 nan 8.250 nan 0.000 0.450 458 K N -1.515 118.870 120.400 -0.025 0.000 2.262 458 K HA 0.032 4.711 4.320 0.599 0.000 0.200 458 K C 1.777 178.355 176.600 -0.037 0.000 1.049 458 K CA 1.186 57.458 56.287 -0.025 0.000 0.979 458 K CB 0.198 32.680 32.500 -0.031 0.000 0.773 458 K HN 0.212 nan 8.250 nan 0.000 0.474 459 T N -0.258 114.258 114.554 -0.064 0.000 3.046 459 T HA 0.062 4.771 4.350 0.599 0.000 0.242 459 T C 0.257 174.915 174.700 -0.069 0.000 1.018 459 T CA 0.282 62.336 62.100 -0.076 0.000 1.131 459 T CB 0.206 69.005 68.868 -0.115 0.000 0.904 459 T HN -0.022 nan 8.240 nan 0.000 0.459 460 E N 2.863 123.015 120.200 -0.080 0.000 2.452 460 E HA 0.092 4.802 4.350 0.599 0.000 0.293 460 E C 1.544 178.161 176.600 0.029 0.000 1.535 460 E CA 0.038 56.417 56.400 -0.036 0.000 1.816 460 E CB -0.194 29.477 29.700 -0.048 0.000 1.494 460 E HN 0.723 nan 8.360 nan 0.000 0.464 461 T N -1.508 113.057 114.554 0.019 0.000 2.836 461 T HA -0.219 4.491 4.350 0.599 0.000 0.268 461 T C 1.251 175.989 174.700 0.064 0.000 1.080 461 T CA 1.108 63.231 62.100 0.038 0.000 1.128 461 T CB 0.119 69.001 68.868 0.023 0.000 0.839 461 T HN 0.075 nan 8.240 nan 0.000 0.507 462 E N 0.939 121.182 120.200 0.071 0.000 2.170 462 E HA 0.064 4.773 4.350 0.599 0.000 0.191 462 E C 1.342 178.030 176.600 0.146 0.000 0.981 462 E CA 0.496 56.952 56.400 0.092 0.000 0.830 462 E CB -0.652 29.095 29.700 0.078 0.000 0.775 462 E HN 0.522 nan 8.360 nan 0.000 0.470 463 T N 1.903 116.559 114.554 0.170 0.000 2.870 463 T HA 0.131 4.840 4.350 0.599 0.000 0.300 463 T C 0.104 175.001 174.700 0.329 0.000 0.989 463 T CA -0.259 61.999 62.100 0.264 0.000 1.139 463 T CB 0.339 69.356 68.868 0.249 0.000 0.920 463 T HN 0.071 nan 8.240 nan 0.000 0.537 464 S N 7.049 123.023 115.700 0.458 0.000 2.475 464 S HA 0.584 5.413 4.470 0.599 0.000 0.281 464 S C -0.062 174.736 174.600 0.331 0.000 1.198 464 S CA -1.129 57.241 58.200 0.283 0.000 1.063 464 S CB 0.520 63.782 63.200 0.104 0.000 0.972 464 S HN 0.649 nan 8.310 nan 0.000 0.486 465 L N 1.750 123.117 121.223 0.241 0.000 2.322 465 L HA 0.530 5.230 4.340 0.599 0.000 0.279 465 L C 0.446 177.406 176.870 0.150 0.000 1.036 465 L CA -0.725 54.264 54.840 0.249 0.000 0.807 465 L CB 0.135 42.354 42.059 0.266 0.000 1.226 465 L HN 0.816 nan 8.230 nan 0.000 0.433 466 H N 5.161 124.263 119.070 0.054 0.000 2.886 466 H HA 0.117 5.030 4.556 0.594 0.000 0.329 466 H C -1.689 173.655 175.328 0.028 0.000 1.044 466 H CA -1.051 55.002 56.048 0.009 0.000 1.456 466 H CB 1.711 31.461 29.762 -0.020 0.000 1.464 466 H HN 0.443 nan 8.280 nan 0.000 0.573 467 P HA -0.197 nan 4.420 nan 0.000 0.217 467 P C 1.894 179.285 177.300 0.151 0.000 1.148 467 P CA 0.713 63.825 63.100 0.020 0.000 0.828 467 P CB 0.529 32.167 31.700 -0.103 0.000 0.783 468 L N -0.560 120.896 121.223 0.388 0.000 2.027 468 L HA -0.093 4.606 4.340 0.599 0.000 0.206 468 L C 2.575 179.491 176.870 0.077 0.000 1.074 468 L CA 1.459 56.413 54.840 0.191 0.000 0.745 468 L CB -0.795 41.332 42.059 0.113 0.000 0.898 468 L HN -0.071 nan 8.230 nan 0.000 0.433 469 L N -0.531 120.763 121.223 0.119 0.000 2.191 469 L HA -0.253 4.446 4.340 0.599 0.000 0.212 469 L C 2.537 179.446 176.870 0.065 0.000 1.103 469 L CA 1.128 56.004 54.840 0.060 0.000 0.769 469 L CB -0.442 41.729 42.059 0.186 0.000 0.908 469 L HN 0.441 nan 8.230 nan 0.000 0.438 470 Q N -0.137 119.738 119.800 0.125 0.000 2.230 470 Q HA -0.152 4.547 4.340 0.599 0.000 0.202 470 Q C 1.980 178.012 176.000 0.053 0.000 0.963 470 Q CA 0.828 56.705 55.803 0.123 0.000 0.866 470 Q CB 0.300 29.105 28.738 0.113 0.000 0.931 470 Q HN 0.392 nan 8.270 nan 0.000 0.452 471 E N 0.198 120.405 120.200 0.012 0.000 2.208 471 E HA -0.118 4.591 4.350 0.599 0.000 0.193 471 E C 1.843 178.388 176.600 -0.091 0.000 0.988 471 E CA 0.700 57.087 56.400 -0.022 0.000 0.828 471 E CB 0.132 29.820 29.700 -0.019 0.000 0.763 471 E HN 0.517 nan 8.360 nan 0.000 0.478 472 I N -0.174 120.293 120.570 -0.172 0.000 2.206 472 I HA -0.232 4.298 4.170 0.599 0.000 0.239 472 I C 1.965 177.886 176.117 -0.327 0.000 1.078 472 I CA 0.938 62.034 61.300 -0.339 0.000 1.367 472 I CB -0.292 37.410 38.000 -0.497 0.000 1.078 472 I HN 0.021 nan 8.210 nan 0.000 0.413 473 Y N 1.110 121.383 120.300 -0.045 0.000 2.516 473 Y HA -0.104 4.804 4.550 0.595 0.000 0.291 473 Y C 2.370 178.267 175.900 -0.005 0.000 1.131 473 Y CA 0.477 58.553 58.100 -0.039 0.000 1.281 473 Y CB -0.719 37.718 38.460 -0.038 0.000 1.013 473 Y HN 0.101 nan 8.280 nan 0.000 0.554 474 K N 0.540 121.013 120.400 0.121 0.000 2.097 474 K HA -0.252 4.428 4.320 0.599 0.000 0.214 474 K C 0.778 177.444 176.600 0.109 0.000 1.052 474 K CA 2.363 58.709 56.287 0.097 0.000 0.932 474 K CB -0.151 32.383 32.500 0.057 0.000 0.716 474 K HN 0.264 nan 8.250 nan 0.000 0.455 475 D N -0.306 120.159 120.400 0.109 0.000 2.349 475 D HA 0.059 5.058 4.640 0.599 0.000 0.214 475 D C 0.403 176.846 176.300 0.238 0.000 1.063 475 D CA 0.212 54.313 54.000 0.169 0.000 0.847 475 D CB 0.205 41.111 40.800 0.176 0.000 0.933 475 D HN 0.293 nan 8.370 nan 0.000 0.513 476 M N 0.718 120.433 119.600 0.192 0.000 2.240 476 M HA 0.199 5.038 4.480 0.599 0.000 0.333 476 M C -0.209 176.195 176.300 0.172 0.000 1.110 476 M CA 0.071 55.460 55.300 0.147 0.000 1.173 476 M CB 0.578 33.270 32.600 0.154 0.000 1.458 476 M HN -0.036 nan 8.290 nan 0.000 0.458 477 Y N 0.000 120.364 120.300 0.106 0.000 2.660 477 Y HA 0.000 4.909 4.550 0.599 0.000 0.201 477 Y CA 0.000 58.139 58.100 0.064 0.000 1.940 477 Y CB 0.000 38.491 38.460 0.052 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758