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 2b50_1_A DATA FIRST_RESID 211 DATA SEQUENCE LKAFSKHIYN AYLKNFNMTK KKARSILTGK ASHTAPFVIH DIETLWQAEK DATA SEQUENCE GLVWKXXXXX 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 EIYKDM 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 0.000 176.852 176.870 -0.030 0.000 1.165 211 L CA 0.000 54.707 54.840 -0.222 0.000 0.813 211 L CB 0.000 41.692 42.059 -0.611 0.000 0.961 212 K N 0.168 120.548 120.400 -0.033 0.000 2.076 212 K HA 0.138 4.422 4.320 -0.059 0.000 0.204 212 K C 1.779 178.490 176.600 0.185 0.000 1.051 212 K CA 1.206 57.612 56.287 0.198 0.000 0.949 212 K CB 0.187 32.848 32.500 0.268 0.000 0.726 212 K HN 0.283 nan 8.250 nan 0.000 0.443 213 A N 0.691 123.597 122.820 0.143 0.000 1.930 213 A HA -0.151 4.133 4.320 -0.059 0.000 0.217 213 A C 1.945 179.638 177.584 0.183 0.000 1.175 213 A CA 1.071 53.195 52.037 0.145 0.000 0.627 213 A CB -0.730 18.333 19.000 0.105 0.000 0.815 213 A HN 0.461 nan 8.150 nan 0.000 0.443 214 F N 1.251 121.225 119.950 0.041 0.000 2.069 214 F HA -0.209 4.287 4.527 -0.051 0.000 0.298 214 F C 2.639 178.506 175.800 0.113 0.000 1.113 214 F CA 2.148 60.177 58.000 0.048 0.000 1.214 214 F CB -0.274 38.726 39.000 -0.001 0.000 0.978 214 F HN 0.209 nan 8.300 nan 0.000 0.474 215 S N 0.017 115.863 115.700 0.243 0.000 2.370 215 S HA -0.274 4.161 4.470 -0.059 0.000 0.226 215 S C 1.886 176.538 174.600 0.087 0.000 1.033 215 S CA 1.723 60.002 58.200 0.131 0.000 1.011 215 S CB -0.434 62.856 63.200 0.151 0.000 0.852 215 S HN 0.299 nan 8.310 nan 0.000 0.457 216 K N 1.059 121.544 120.400 0.141 0.000 2.057 216 K HA -0.156 4.128 4.320 -0.059 0.000 0.207 216 K C 1.940 178.634 176.600 0.156 0.000 1.049 216 K CA 1.748 58.144 56.287 0.182 0.000 0.931 216 K CB -0.499 32.104 32.500 0.172 0.000 0.714 216 K HN 0.522 nan 8.250 nan 0.000 0.440 217 H N -0.155 118.921 119.070 0.009 0.000 2.321 217 H HA -0.008 4.513 4.556 -0.058 0.000 0.300 217 H C 1.702 177.004 175.328 -0.045 0.000 1.087 217 H CA 2.403 58.425 56.048 -0.043 0.000 1.319 217 H CB -0.046 29.648 29.762 -0.115 0.000 1.379 217 H HN 0.223 nan 8.280 nan 0.000 0.501 218 I N -0.378 120.186 120.570 -0.010 0.000 2.315 218 I HA -0.265 3.869 4.170 -0.059 0.000 0.248 218 I C 1.921 178.189 176.117 0.252 0.000 1.117 218 I CA 1.047 62.364 61.300 0.029 0.000 1.404 218 I CB -0.351 37.633 38.000 -0.026 0.000 1.071 218 I HN 0.357 nan 8.210 nan 0.000 0.419 219 Y N 2.387 122.717 120.300 0.050 0.000 2.200 219 Y HA -0.211 4.302 4.550 -0.061 0.000 0.290 219 Y C 2.356 178.335 175.900 0.131 0.000 1.137 219 Y CA 1.360 59.504 58.100 0.073 0.000 1.163 219 Y CB -0.518 37.938 38.460 -0.008 0.000 0.988 219 Y HN 0.187 nan 8.280 nan 0.000 0.518 220 N N 0.390 119.058 118.700 -0.053 0.000 2.120 220 N HA -0.147 4.558 4.740 -0.059 0.000 0.188 220 N C 2.035 177.489 175.510 -0.093 0.000 1.024 220 N CA 1.518 54.471 53.050 -0.161 0.000 0.852 220 N CB -0.759 37.632 38.487 -0.160 0.000 1.003 220 N HN 0.460 nan 8.380 nan 0.000 0.424 221 A N 0.155 122.936 122.820 -0.065 0.000 1.933 221 A HA -0.191 4.093 4.320 -0.059 0.000 0.218 221 A C 2.158 179.923 177.584 0.302 0.000 1.175 221 A CA 1.125 53.181 52.037 0.031 0.000 0.628 221 A CB -0.906 18.051 19.000 -0.072 0.000 0.814 221 A HN 0.441 nan 8.150 nan 0.000 0.444 222 Y N -0.047 120.443 120.300 0.318 0.000 2.133 222 Y HA -0.149 4.367 4.550 -0.058 0.000 0.287 222 Y C 1.933 177.899 175.900 0.111 0.000 1.134 222 Y CA 1.622 59.861 58.100 0.231 0.000 1.133 222 Y CB -0.265 38.339 38.460 0.241 0.000 0.987 222 Y HN 0.186 nan 8.280 nan 0.000 0.502 223 L N 1.247 122.565 121.223 0.158 0.000 2.079 223 L HA -0.218 4.086 4.340 -0.059 0.000 0.210 223 L C 2.434 179.258 176.870 -0.077 0.000 1.081 223 L CA 1.892 56.721 54.840 -0.017 0.000 0.752 223 L CB -1.276 40.688 42.059 -0.159 0.000 0.896 223 L HN 0.290 nan 8.230 nan 0.000 0.433 224 K N -0.992 119.358 120.400 -0.084 0.000 2.217 224 K HA -0.095 4.189 4.320 -0.059 0.000 0.202 224 K C 1.470 177.972 176.600 -0.163 0.000 1.051 224 K CA 1.053 57.276 56.287 -0.107 0.000 0.952 224 K CB 0.181 32.621 32.500 -0.099 0.000 0.736 224 K HN 0.383 nan 8.250 nan 0.000 0.453 225 N N -0.695 117.844 118.700 -0.268 0.000 2.294 225 N HA 0.045 4.750 4.740 -0.059 0.000 0.186 225 N C -0.749 174.348 175.510 -0.689 0.000 1.107 225 N CA 0.207 52.973 53.050 -0.473 0.000 0.884 225 N CB 0.629 38.789 38.487 -0.544 0.000 1.030 225 N HN -0.043 nan 8.380 nan 0.000 0.482 226 F N 1.096 120.879 119.950 -0.280 0.000 2.388 226 F HA 0.337 4.828 4.527 -0.061 0.000 0.358 226 F C 1.484 177.155 175.800 -0.214 0.000 1.122 226 F CA -0.983 56.832 58.000 -0.309 0.000 1.056 226 F CB 1.036 39.710 39.000 -0.543 0.000 1.155 226 F HN -0.156 nan 8.300 nan 0.000 0.461 227 N N 1.825 120.535 118.700 0.016 0.000 2.084 227 N HA -0.164 4.540 4.740 -0.059 0.000 0.190 227 N C 0.579 176.100 175.510 0.019 0.000 1.030 227 N CA 0.822 53.875 53.050 0.005 0.000 0.849 227 N CB 0.067 38.557 38.487 0.006 0.000 1.012 227 N HN 0.467 nan 8.380 nan 0.000 0.423 228 M N 1.104 120.718 119.600 0.022 0.000 2.113 228 M HA 0.175 4.620 4.480 -0.059 0.000 0.352 228 M C -0.607 175.687 176.300 -0.010 0.000 1.170 228 M CA -0.395 54.912 55.300 0.011 0.000 1.053 228 M CB 1.042 33.647 32.600 0.008 0.000 1.601 228 M HN 0.106 nan 8.290 nan 0.000 0.459 229 T N 1.038 115.608 114.554 0.026 0.000 2.948 229 T HA 0.448 4.762 4.350 -0.059 0.000 0.285 229 T C 0.815 175.572 174.700 0.094 0.000 1.019 229 T CA -0.883 61.267 62.100 0.083 0.000 1.013 229 T CB 1.390 70.357 68.868 0.165 0.000 1.117 229 T HN 0.782 nan 8.240 nan 0.000 0.533 230 K N 0.458 120.944 120.400 0.142 0.000 2.057 230 K HA -0.107 4.177 4.320 -0.059 0.000 0.207 230 K C 2.240 178.887 176.600 0.078 0.000 1.049 230 K CA 1.324 57.673 56.287 0.104 0.000 0.931 230 K CB -0.190 32.380 32.500 0.116 0.000 0.714 230 K HN 0.675 nan 8.250 nan 0.000 0.440 231 K N 0.958 121.417 120.400 0.099 0.000 2.020 231 K HA -0.200 4.084 4.320 -0.059 0.000 0.212 231 K C 1.876 178.502 176.600 0.044 0.000 1.050 231 K CA 1.960 58.294 56.287 0.080 0.000 0.929 231 K CB 0.036 32.603 32.500 0.112 0.000 0.714 231 K HN 0.081 nan 8.250 nan 0.000 0.443 232 K N -0.091 120.333 120.400 0.041 0.000 2.032 232 K HA -0.152 4.132 4.320 -0.059 0.000 0.209 232 K C 2.240 178.755 176.600 -0.141 0.000 1.048 232 K CA 1.351 57.612 56.287 -0.043 0.000 0.927 232 K CB -0.245 32.260 32.500 0.007 0.000 0.712 232 K HN 0.238 nan 8.250 nan 0.000 0.441 233 A N 1.624 124.415 122.820 -0.048 0.000 1.933 233 A HA -0.162 4.123 4.320 -0.059 0.000 0.218 233 A C 2.148 179.712 177.584 -0.034 0.000 1.175 233 A CA 1.394 53.411 52.037 -0.033 0.000 0.628 233 A CB -0.299 18.715 19.000 0.023 0.000 0.814 233 A HN 0.089 nan 8.150 nan 0.000 0.444 234 R N 0.570 121.061 120.500 -0.015 0.000 2.092 234 R HA -0.063 4.241 4.340 -0.059 0.000 0.231 234 R C 2.607 178.889 176.300 -0.030 0.000 1.119 234 R CA 1.684 57.781 56.100 -0.005 0.000 0.970 234 R CB -0.797 29.512 30.300 0.016 0.000 0.864 234 R HN 0.707 nan 8.270 nan 0.000 0.440 235 S N -0.363 115.302 115.700 -0.058 0.000 2.406 235 S HA -0.031 4.403 4.470 -0.059 0.000 0.228 235 S C 2.048 176.587 174.600 -0.101 0.000 1.020 235 S CA 0.790 58.963 58.200 -0.044 0.000 0.965 235 S CB -0.380 62.840 63.200 0.033 0.000 0.798 235 S HN 0.199 nan 8.310 nan 0.000 0.488 236 I N 1.622 122.046 120.570 -0.243 0.000 2.142 236 I HA -0.141 3.993 4.170 -0.059 0.000 0.240 236 I C 2.352 178.421 176.117 -0.081 0.000 1.078 236 I CA 1.329 62.523 61.300 -0.178 0.000 1.343 236 I CB -0.432 37.451 38.000 -0.196 0.000 1.046 236 I HN 0.247 nan 8.210 nan 0.000 0.405 237 L N 0.211 121.398 121.223 -0.061 0.000 2.275 237 L HA -0.137 4.168 4.340 -0.059 0.000 0.215 237 L C 2.251 179.080 176.870 -0.068 0.000 1.119 237 L CA 1.521 56.325 54.840 -0.059 0.000 0.790 237 L CB -0.696 41.365 42.059 0.004 0.000 0.919 237 L HN 0.456 nan 8.230 nan 0.000 0.443 238 T N -4.294 110.234 114.554 -0.043 0.000 3.105 238 T HA 0.274 4.588 4.350 -0.059 0.000 0.253 238 T C 1.263 175.948 174.700 -0.025 0.000 1.047 238 T CA 0.268 62.349 62.100 -0.032 0.000 0.944 238 T CB 0.534 69.394 68.868 -0.013 0.000 1.016 238 T HN 0.360 nan 8.240 nan 0.000 0.544 239 G N 1.063 109.848 108.800 -0.025 0.000 2.246 239 G HA2 -0.014 3.910 3.960 -0.059 0.000 0.273 239 G HA3 -0.014 3.910 3.960 -0.059 0.000 0.273 239 G C 0.207 175.122 174.900 0.025 0.000 1.055 239 G CA 0.188 45.285 45.100 -0.005 0.000 0.851 239 G HN 1.085 nan 8.290 nan 0.000 0.500 240 K N -0.716 119.715 120.400 0.051 0.000 2.485 240 K HA 0.748 5.032 4.320 -0.059 0.000 0.277 240 K C 1.822 178.476 176.600 0.090 0.000 0.990 240 K CA 0.984 57.320 56.287 0.081 0.000 0.994 240 K CB 0.089 nan 32.500 nan 0.000 0.906 240 K HN 1.784 nan 8.250 nan 0.000 0.488 241 A N 1.260 124.111 122.820 0.051 0.000 1.978 241 A HA 0.075 4.359 4.320 -0.059 0.000 0.220 241 A C 2.499 180.085 177.584 0.002 0.000 1.170 241 A CA 2.577 54.628 52.037 0.023 0.000 0.636 241 A CB -0.731 nan 19.000 nan 0.000 0.810 241 A HN 1.554 nan 8.150 nan 0.000 0.448 242 S N -0.965 114.724 115.700 -0.019 0.000 2.634 242 S HA 0.267 4.702 4.470 -0.059 0.000 0.221 242 S C 0.508 174.905 174.600 -0.338 0.000 0.952 242 S CA -0.416 57.692 58.200 -0.154 0.000 0.930 242 S CB -0.135 nan 63.200 nan 0.000 0.780 242 S HN 0.614 nan 8.310 nan 0.000 0.498 243 H N 0.774 119.845 119.070 0.001 0.000 2.637 243 H HA 0.305 4.825 4.556 -0.060 0.000 0.363 243 H C -0.708 174.620 175.328 -0.001 0.000 1.131 243 H CA -0.464 55.585 56.048 0.002 0.000 1.183 243 H CB 1.471 31.236 29.762 0.006 0.000 1.637 243 H HN 0.075 nan 8.280 nan 0.000 0.531 244 T N 1.780 116.401 114.554 0.112 0.000 2.851 244 T HA 0.296 4.610 4.350 -0.059 0.000 0.298 244 T C 0.771 175.513 174.700 0.070 0.000 0.977 244 T CA -0.560 61.580 62.100 0.066 0.000 1.126 244 T CB 0.684 69.577 68.868 0.041 0.000 0.916 244 T HN 0.637 nan 8.240 nan 0.000 0.529 245 A N 5.720 128.568 122.820 0.046 0.000 2.520 245 A HA 0.418 4.702 4.320 -0.059 0.000 0.235 245 A C -1.574 176.037 177.584 0.046 0.000 1.065 245 A CA -1.023 51.031 52.037 0.029 0.000 0.764 245 A CB -0.436 18.568 19.000 0.007 0.000 1.002 245 A HN 0.623 nan 8.150 nan 0.000 0.502 246 P HA 0.252 nan 4.420 nan 0.000 0.277 246 P C -0.656 176.721 177.300 0.128 0.000 1.240 246 P CA -0.327 62.828 63.100 0.091 0.000 0.798 246 P CB 0.488 32.260 31.700 0.119 0.000 0.979 247 F N 2.642 122.597 119.950 0.009 0.000 2.506 247 F HA 0.154 4.646 4.527 -0.060 0.000 0.371 247 F C -0.192 175.659 175.800 0.084 0.000 1.078 247 F CA -0.228 57.785 58.000 0.022 0.000 1.195 247 F CB 0.386 39.372 39.000 -0.023 0.000 1.099 247 F HN -0.015 nan 8.300 nan 0.000 0.548 248 V N 8.659 128.321 119.914 -0.419 0.000 2.427 248 V HA 0.108 4.193 4.120 -0.059 0.000 0.268 248 V C 0.445 176.351 176.094 -0.314 0.000 1.046 248 V CA -0.364 61.834 62.300 -0.170 0.000 0.970 248 V CB 0.548 32.348 31.823 -0.039 0.000 1.001 248 V HN 0.551 nan 8.190 nan 0.000 0.476 249 I N 6.572 127.103 120.570 -0.065 0.000 2.281 249 I HA 0.268 4.402 4.170 -0.059 0.000 0.293 249 I C 0.852 176.896 176.117 -0.122 0.000 1.085 249 I CA -0.042 61.191 61.300 -0.112 0.000 1.257 249 I CB 0.211 38.227 38.000 0.027 0.000 1.430 249 I HN 0.924 nan 8.210 nan 0.000 0.489 250 H N 2.186 121.117 119.070 -0.233 0.000 3.233 250 H HA 0.356 4.877 4.556 -0.059 0.000 0.263 250 H C -0.570 174.665 175.328 -0.156 0.000 1.168 250 H CA -0.582 55.395 56.048 -0.118 0.000 1.159 250 H CB 0.366 30.108 29.762 -0.033 0.000 1.593 250 H HN 0.532 nan 8.280 nan 0.000 0.580 251 D N -0.738 119.185 120.400 -0.794 0.000 2.779 251 D HA 0.080 4.685 4.640 -0.059 0.000 0.331 251 D C 0.626 176.610 176.300 -0.527 0.000 1.331 251 D CA -0.800 52.916 54.000 -0.473 0.000 0.866 251 D CB 0.185 40.832 40.800 -0.255 0.000 1.409 251 D HN 0.049 nan 8.370 nan 0.000 0.486 252 I N 0.118 120.646 120.570 -0.071 0.000 2.252 252 I HA -0.203 3.932 4.170 -0.059 0.000 0.245 252 I C 1.795 177.931 176.117 0.031 0.000 1.102 252 I CA 1.323 62.657 61.300 0.057 0.000 1.385 252 I CB -0.222 37.868 38.000 0.150 0.000 1.064 252 I HN 0.400 nan 8.210 nan 0.000 0.414 253 E N 0.348 120.551 120.200 0.005 0.000 2.106 253 E HA -0.188 4.126 4.350 -0.059 0.000 0.192 253 E C 2.175 178.896 176.600 0.201 0.000 0.984 253 E CA 1.990 58.465 56.400 0.125 0.000 0.806 253 E CB -0.389 29.364 29.700 0.089 0.000 0.750 253 E HN 0.572 nan 8.360 nan 0.000 0.458 254 T N -0.311 114.240 114.554 -0.004 0.000 2.904 254 T HA -0.081 4.234 4.350 -0.059 0.000 0.267 254 T C 1.890 176.712 174.700 0.203 0.000 1.059 254 T CA 0.662 62.817 62.100 0.091 0.000 1.137 254 T CB -0.303 68.437 68.868 -0.213 0.000 0.879 254 T HN 0.068 nan 8.240 nan 0.000 0.467 255 L N -0.046 121.194 121.223 0.029 0.000 2.042 255 L HA 0.062 4.366 4.340 -0.059 0.000 0.210 255 L C 2.317 179.339 176.870 0.253 0.000 1.076 255 L CA 1.745 56.673 54.840 0.148 0.000 0.749 255 L CB -0.872 41.239 42.059 0.087 0.000 0.893 255 L HN 0.510 nan 8.230 nan 0.000 0.432 256 W N 0.284 121.605 121.300 0.035 0.000 2.381 256 W HA -0.173 4.452 4.660 -0.059 0.000 0.301 256 W C 2.455 178.987 176.519 0.022 0.000 1.205 256 W CA 1.784 59.125 57.345 -0.007 0.000 1.285 256 W CB -0.256 29.175 29.460 -0.047 0.000 1.133 256 W HN 0.243 nan 8.180 nan 0.000 0.521 257 Q N 0.018 119.787 119.800 -0.051 0.000 2.084 257 Q HA -0.192 4.112 4.340 -0.059 0.000 0.202 257 Q C 2.432 178.251 176.000 -0.302 0.000 0.978 257 Q CA 1.866 57.500 55.803 -0.282 0.000 0.844 257 Q CB -0.710 28.044 28.738 0.027 0.000 0.898 257 Q HN 0.379 nan 8.270 nan 0.000 0.426 258 A N 1.189 123.972 122.820 -0.062 0.000 1.933 258 A HA -0.187 4.097 4.320 -0.059 0.000 0.218 258 A C 1.863 179.539 177.584 0.154 0.000 1.175 258 A CA 1.208 53.235 52.037 -0.016 0.000 0.628 258 A CB -0.217 18.991 19.000 0.347 0.000 0.814 258 A HN 0.190 nan 8.150 nan 0.000 0.444 259 E N 0.119 120.398 120.200 0.132 0.000 2.274 259 E HA -0.091 4.224 4.350 -0.059 0.000 0.194 259 E C 1.724 178.278 176.600 -0.077 0.000 0.996 259 E CA 0.710 57.169 56.400 0.099 0.000 0.840 259 E CB -0.144 29.567 29.700 0.018 0.000 0.772 259 E HN 0.609 nan 8.360 nan 0.000 0.491 260 K N -0.852 119.386 120.400 -0.270 0.000 2.137 260 K HA 0.014 4.298 4.320 -0.059 0.000 0.202 260 K C 1.494 177.972 176.600 -0.203 0.000 1.052 260 K CA 1.130 57.224 56.287 -0.322 0.000 0.961 260 K CB 0.542 32.701 32.500 -0.569 0.000 0.741 260 K HN 0.206 nan 8.250 nan 0.000 0.452 261 G N -0.312 108.367 108.800 -0.202 0.000 4.248 261 G HA2 -0.068 3.856 3.960 -0.059 0.000 0.218 261 G HA3 -0.068 3.856 3.960 -0.059 0.000 0.218 261 G C 0.870 175.638 174.900 -0.219 0.000 0.790 261 G CA -0.448 44.559 45.100 -0.156 0.000 0.844 261 G HN 0.016 nan 8.290 nan 0.000 0.588 262 L N 0.537 121.541 121.223 -0.366 0.000 2.362 262 L HA 0.117 4.421 4.340 -0.059 0.000 0.219 262 L C 2.184 178.772 176.870 -0.471 0.000 1.134 262 L CA 1.008 55.531 54.840 -0.529 0.000 0.807 262 L CB 0.035 41.470 42.059 -1.042 0.000 0.927 262 L HN 0.231 nan 8.230 nan 0.000 0.447 263 V N -3.938 115.747 119.914 -0.382 0.000 3.177 263 V HA 0.117 4.202 4.120 -0.059 0.000 0.219 263 V C -0.028 175.818 176.094 -0.413 0.000 1.344 263 V CA -0.229 61.804 62.300 -0.444 0.000 1.324 263 V CB 0.514 31.967 31.823 -0.617 0.000 1.165 263 V HN 0.170 nan 8.190 nan 0.000 0.510 264 W N 1.378 122.637 121.300 -0.067 0.000 2.529 264 W HA 0.610 5.234 4.660 -0.060 0.000 0.321 264 W C -0.030 176.454 176.519 -0.058 0.000 1.047 264 W CA -0.945 56.378 57.345 -0.036 0.000 1.216 264 W CB 1.468 30.929 29.460 0.002 0.000 1.357 264 W HN 0.020 nan 8.180 nan 0.000 0.489 272 P HA 0.344 nan 4.420 nan 0.000 0.273 272 P C -2.593 174.718 177.300 0.018 0.000 1.250 272 P CA -0.934 62.055 63.100 -0.185 0.000 0.793 272 P CB -0.403 31.043 31.700 -0.422 0.000 1.011 273 P HA -0.051 nan 4.420 nan 0.000 0.262 273 P C -0.661 176.780 177.300 0.235 0.000 1.182 273 P CA 0.088 63.271 63.100 0.139 0.000 0.761 273 P CB -0.043 31.716 31.700 0.098 0.000 0.795 274 Y N 3.850 124.237 120.300 0.145 0.000 2.712 274 Y HA -0.084 4.430 4.550 -0.059 0.000 0.333 274 Y C 1.247 177.216 175.900 0.116 0.000 1.225 274 Y CA 0.958 59.152 58.100 0.156 0.000 1.499 274 Y CB 0.496 39.011 38.460 0.092 0.000 1.288 274 Y HN 0.309 nan 8.280 nan 0.000 0.575 275 K N 4.008 124.001 120.400 -0.679 0.000 2.363 275 K HA 0.142 4.426 4.320 -0.059 0.000 0.215 275 K C -0.467 175.691 176.600 -0.737 0.000 1.179 275 K CA 0.828 56.818 56.287 -0.494 0.000 0.856 275 K CB 0.366 32.718 32.500 -0.248 0.000 1.371 275 K HN 0.885 nan 8.250 nan 0.000 0.455 276 E N -0.816 118.866 120.200 -0.863 0.000 2.429 276 E HA 0.232 4.546 4.350 -0.059 0.000 0.280 276 E C 0.510 176.928 176.600 -0.303 0.000 1.068 276 E CA -0.461 55.631 56.400 -0.512 0.000 0.837 276 E CB 0.514 30.073 29.700 -0.235 0.000 1.357 276 E HN -0.138 nan 8.360 nan 0.000 0.455 277 I N 0.790 121.361 120.570 0.002 0.000 2.151 277 I HA -0.283 3.851 4.170 -0.059 0.000 0.243 277 I C 2.281 178.394 176.117 -0.007 0.000 1.080 277 I CA 1.925 63.304 61.300 0.132 0.000 1.339 277 I CB -0.340 37.756 38.000 0.160 0.000 1.039 277 I HN 0.518 nan 8.210 nan 0.000 0.409 278 S N 0.063 115.663 115.700 -0.167 0.000 2.368 278 S HA -0.129 4.305 4.470 -0.059 0.000 0.225 278 S C 2.099 176.244 174.600 -0.759 0.000 1.030 278 S CA 1.329 59.315 58.200 -0.356 0.000 0.999 278 S CB -0.245 62.794 63.200 -0.269 0.000 0.844 278 S HN 0.227 nan 8.310 nan 0.000 0.459 279 V N 1.223 120.644 119.914 -0.822 0.000 2.358 279 V HA -0.196 3.888 4.120 -0.059 0.000 0.246 279 V C 2.190 177.859 176.094 -0.709 0.000 1.047 279 V CA 2.222 63.954 62.300 -0.946 0.000 1.035 279 V CB -0.859 30.517 31.823 -0.744 0.000 0.658 279 V HN 0.546 nan 8.190 nan 0.000 0.452 280 H N 0.229 119.033 119.070 -0.443 0.000 2.319 280 H HA -0.179 4.342 4.556 -0.059 0.000 0.297 280 H C 2.103 177.391 175.328 -0.068 0.000 1.097 280 H CA 2.410 58.378 56.048 -0.133 0.000 1.285 280 H CB -0.299 29.554 29.762 0.152 0.000 1.368 280 H HN 0.157 nan 8.280 nan 0.000 0.495 281 V N 0.259 120.142 119.914 -0.051 0.000 2.287 281 V HA -0.263 3.821 4.120 -0.059 0.000 0.248 281 V C 2.316 178.394 176.094 -0.026 0.000 1.053 281 V CA 1.958 64.248 62.300 -0.016 0.000 1.027 281 V CB -0.906 30.968 31.823 0.085 0.000 0.646 281 V HN 0.414 nan 8.190 nan 0.000 0.447 282 F N 0.144 119.932 119.950 -0.269 0.000 2.091 282 F HA -0.233 4.258 4.527 -0.059 0.000 0.299 282 F C 2.307 178.097 175.800 -0.017 0.000 1.103 282 F CA 1.634 59.543 58.000 -0.152 0.000 1.228 282 F CB -0.584 38.238 39.000 -0.296 0.000 0.984 282 F HN 0.185 nan 8.300 nan 0.000 0.477 283 Y N 0.406 120.598 120.300 -0.181 0.000 2.165 283 Y HA -0.182 4.333 4.550 -0.060 0.000 0.286 283 Y C 2.649 178.372 175.900 -0.295 0.000 1.155 283 Y CA 1.259 59.202 58.100 -0.261 0.000 1.164 283 Y CB -1.076 37.263 38.460 -0.201 0.000 0.978 283 Y HN -0.003 nan 8.280 nan 0.000 0.513 284 R N -0.902 119.484 120.500 -0.189 0.000 2.115 284 R HA -0.137 4.167 4.340 -0.059 0.000 0.230 284 R C 2.321 178.568 176.300 -0.090 0.000 1.111 284 R CA 1.147 57.107 56.100 -0.233 0.000 0.976 284 R CB -1.288 28.804 30.300 -0.348 0.000 0.870 284 R HN 0.366 nan 8.270 nan 0.000 0.445 285 C N 0.630 119.896 119.300 -0.056 0.000 2.429 285 C HA -0.080 4.345 4.460 -0.059 0.000 0.277 285 C C 2.692 177.655 174.990 -0.044 0.000 1.262 285 C CA 0.594 59.611 59.018 -0.002 0.000 1.733 285 C CB -0.718 27.057 27.740 0.059 0.000 2.010 285 C HN 0.519 nan 8.230 nan 0.000 0.483 286 Q N -0.660 119.052 119.800 -0.146 0.000 2.084 286 Q HA -0.210 4.095 4.340 -0.059 0.000 0.202 286 Q C 2.392 178.338 176.000 -0.090 0.000 0.978 286 Q CA 1.864 57.591 55.803 -0.126 0.000 0.844 286 Q CB -0.330 28.307 28.738 -0.169 0.000 0.898 286 Q HN 0.731 nan 8.270 nan 0.000 0.426 287 C N 0.215 119.468 119.300 -0.080 0.000 2.413 287 C HA -0.145 4.279 4.460 -0.059 0.000 0.276 287 C C 2.823 177.789 174.990 -0.040 0.000 1.236 287 C CA 1.445 60.426 59.018 -0.062 0.000 1.735 287 C CB -1.149 26.551 27.740 -0.066 0.000 2.031 287 C HN 0.599 nan 8.230 nan 0.000 0.474 288 T N 0.806 115.355 114.554 -0.008 0.000 2.737 288 T HA -0.169 4.145 4.350 -0.059 0.000 0.265 288 T C 1.876 176.561 174.700 -0.026 0.000 1.038 288 T CA 2.204 64.314 62.100 0.017 0.000 1.144 288 T CB -0.794 68.109 68.868 0.060 0.000 0.866 288 T HN 0.814 nan 8.240 nan 0.000 0.434 289 T N 0.975 115.505 114.554 -0.040 0.000 2.821 289 T HA -0.051 4.263 4.350 -0.059 0.000 0.267 289 T C 2.078 176.689 174.700 -0.148 0.000 1.046 289 T CA 0.891 62.938 62.100 -0.088 0.000 1.139 289 T CB -0.975 67.872 68.868 -0.034 0.000 0.871 289 T HN 0.201 nan 8.240 nan 0.000 0.454 290 V N 1.924 121.740 119.914 -0.163 0.000 2.358 290 V HA -0.101 3.983 4.120 -0.059 0.000 0.246 290 V C 2.867 178.864 176.094 -0.162 0.000 1.047 290 V CA 2.151 64.307 62.300 -0.241 0.000 1.035 290 V CB -0.850 30.706 31.823 -0.444 0.000 0.658 290 V HN 0.487 nan 8.190 nan 0.000 0.452 291 E N 0.725 120.862 120.200 -0.105 0.000 2.077 291 E HA -0.191 4.123 4.350 -0.059 0.000 0.193 291 E C 2.161 178.730 176.600 -0.052 0.000 0.989 291 E CA 2.142 58.506 56.400 -0.060 0.000 0.800 291 E CB -0.537 29.151 29.700 -0.019 0.000 0.746 291 E HN 0.609 nan 8.360 nan 0.000 0.452 292 T N -0.134 114.387 114.554 -0.055 0.000 2.821 292 T HA -0.103 4.211 4.350 -0.059 0.000 0.267 292 T C 1.929 176.599 174.700 -0.050 0.000 1.046 292 T CA 1.221 63.303 62.100 -0.030 0.000 1.139 292 T CB -0.373 68.459 68.868 -0.060 0.000 0.871 292 T HN 0.014 nan 8.240 nan 0.000 0.454 293 V N 1.785 121.626 119.914 -0.121 0.000 2.380 293 V HA -0.245 3.839 4.120 -0.059 0.000 0.251 293 V C 2.676 178.722 176.094 -0.080 0.000 1.063 293 V CA 1.666 63.890 62.300 -0.127 0.000 1.055 293 V CB -0.602 31.118 31.823 -0.172 0.000 0.657 293 V HN 0.435 nan 8.190 nan 0.000 0.455 294 R N -0.165 120.288 120.500 -0.078 0.000 2.070 294 R HA -0.181 4.124 4.340 -0.059 0.000 0.233 294 R C 2.311 178.560 176.300 -0.085 0.000 1.137 294 R CA 1.838 57.896 56.100 -0.069 0.000 0.945 294 R CB -0.402 29.860 30.300 -0.063 0.000 0.845 294 R HN 0.638 nan 8.270 nan 0.000 0.430 295 E N 0.776 120.920 120.200 -0.094 0.000 2.077 295 E HA -0.176 4.139 4.350 -0.059 0.000 0.193 295 E C 2.179 178.635 176.600 -0.241 0.000 0.989 295 E CA 0.981 57.254 56.400 -0.213 0.000 0.800 295 E CB -0.153 29.441 29.700 -0.177 0.000 0.746 295 E HN 0.278 nan 8.360 nan 0.000 0.452 296 L N 0.828 122.048 121.223 -0.006 0.000 2.083 296 L HA -0.172 4.132 4.340 -0.059 0.000 0.209 296 L C 2.579 179.459 176.870 0.017 0.000 1.083 296 L CA 1.200 56.110 54.840 0.117 0.000 0.752 296 L CB -0.491 41.635 42.059 0.111 0.000 0.899 296 L HN 0.171 nan 8.230 nan 0.000 0.433 297 T N -1.066 113.460 114.554 -0.046 0.000 2.708 297 T HA -0.168 4.147 4.350 -0.059 0.000 0.266 297 T C 1.766 176.406 174.700 -0.100 0.000 1.037 297 T CA 1.218 63.279 62.100 -0.065 0.000 1.146 297 T CB -0.137 68.716 68.868 -0.025 0.000 0.865 297 T HN 0.261 nan 8.240 nan 0.000 0.435 298 E N 0.706 120.846 120.200 -0.101 0.000 2.110 298 E HA -0.046 4.268 4.350 -0.059 0.000 0.193 298 E C 1.849 178.370 176.600 -0.132 0.000 0.988 298 E CA 0.684 57.015 56.400 -0.115 0.000 0.804 298 E CB -0.558 29.059 29.700 -0.137 0.000 0.745 298 E HN 0.553 nan 8.360 nan 0.000 0.458 299 F N 1.654 121.414 119.950 -0.317 0.000 2.102 299 F HA -0.154 4.337 4.527 -0.060 0.000 0.298 299 F C 2.207 177.862 175.800 -0.241 0.000 1.105 299 F CA 1.634 59.461 58.000 -0.288 0.000 1.239 299 F CB -0.492 38.329 39.000 -0.298 0.000 0.991 299 F HN -0.012 nan 8.300 nan 0.000 0.474 300 A N 0.497 123.017 122.820 -0.501 0.000 1.902 300 A HA -0.205 4.079 4.320 -0.059 0.000 0.217 300 A C 2.274 179.399 177.584 -0.765 0.000 1.181 300 A CA 1.833 53.289 52.037 -0.968 0.000 0.623 300 A CB -0.783 17.397 19.000 -1.366 0.000 0.818 300 A HN 0.474 nan 8.150 nan 0.000 0.443 301 K N 0.083 120.273 120.400 -0.350 0.000 2.209 301 K HA -0.056 4.229 4.320 -0.059 0.000 0.204 301 K C 1.769 178.343 176.600 -0.043 0.000 1.048 301 K CA 1.312 57.592 56.287 -0.012 0.000 0.940 301 K CB -0.137 32.376 32.500 0.021 0.000 0.729 301 K HN 0.402 nan 8.250 nan 0.000 0.451 302 S N 0.767 116.373 115.700 -0.157 0.000 2.607 302 S HA 0.087 4.521 4.470 -0.059 0.000 0.224 302 S C 0.587 175.160 174.600 -0.044 0.000 0.969 302 S CA 0.331 58.464 58.200 -0.111 0.000 0.927 302 S CB -0.036 63.063 63.200 -0.168 0.000 0.772 302 S HN 0.174 nan 8.310 nan 0.000 0.533 303 I N 2.284 122.786 120.570 -0.113 0.000 2.307 303 I HA 0.216 4.350 4.170 -0.059 0.000 0.287 303 I C -1.889 174.254 176.117 0.044 0.000 1.054 303 I CA -2.368 58.906 61.300 -0.043 0.000 1.218 303 I CB 1.389 39.289 38.000 -0.166 0.000 1.398 303 I HN -0.126 nan 8.210 nan 0.000 0.475 304 P HA -0.271 nan 4.420 nan 0.000 0.219 304 P C 1.634 178.957 177.300 0.038 0.000 1.158 304 P CA 1.751 64.858 63.100 0.011 0.000 0.895 304 P CB 0.096 31.763 31.700 -0.055 0.000 0.792 305 S N -1.420 114.320 115.700 0.066 0.000 2.370 305 S HA -0.235 4.200 4.470 -0.059 0.000 0.226 305 S C 1.885 176.538 174.600 0.088 0.000 1.033 305 S CA 1.197 59.445 58.200 0.080 0.000 1.011 305 S CB -1.868 61.413 63.200 0.135 0.000 0.852 305 S HN 0.101 nan 8.310 nan 0.000 0.457 306 F N 2.639 122.578 119.950 -0.019 0.000 2.095 306 F HA -0.098 4.392 4.527 -0.062 0.000 0.298 306 F C 2.506 178.285 175.800 -0.035 0.000 1.104 306 F CA 1.654 59.639 58.000 -0.027 0.000 1.232 306 F CB -0.556 38.413 39.000 -0.052 0.000 0.987 306 F HN 0.155 nan 8.300 nan 0.000 0.475 307 S N -0.632 115.153 115.700 0.142 0.000 2.474 307 S HA -0.138 4.296 4.470 -0.059 0.000 0.235 307 S C 2.091 176.639 174.600 -0.086 0.000 0.997 307 S CA 0.989 59.210 58.200 0.034 0.000 0.949 307 S CB -0.543 62.701 63.200 0.074 0.000 0.766 307 S HN 0.601 nan 8.310 nan 0.000 0.517 308 S N 0.874 116.514 115.700 -0.100 0.000 2.489 308 S HA 0.162 4.597 4.470 -0.059 0.000 0.228 308 S C 0.620 175.080 174.600 -0.233 0.000 0.995 308 S CA -0.092 58.017 58.200 -0.151 0.000 0.934 308 S CB -0.495 62.641 63.200 -0.106 0.000 0.771 308 S HN 0.337 nan 8.310 nan 0.000 0.522 309 L N 1.578 122.661 121.223 -0.233 0.000 2.467 309 L HA 0.279 4.584 4.340 -0.059 0.000 0.270 309 L C 0.311 177.047 176.870 -0.224 0.000 1.205 309 L CA -0.720 53.984 54.840 -0.227 0.000 0.828 309 L CB 0.008 41.901 42.059 -0.278 0.000 1.101 309 L HN 0.165 nan 8.230 nan 0.000 0.479 310 F N 1.210 121.090 119.950 -0.117 0.000 2.553 310 F HA -0.058 4.434 4.527 -0.058 0.000 0.356 310 F C 1.079 176.814 175.800 -0.108 0.000 1.142 310 F CA 0.088 58.034 58.000 -0.089 0.000 1.322 310 F CB 0.361 39.324 39.000 -0.062 0.000 1.126 310 F HN 0.324 nan 8.300 nan 0.000 0.599 311 L N 3.127 124.440 121.223 0.150 0.000 2.079 311 L HA -0.257 4.048 4.340 -0.059 0.000 0.210 311 L C 2.034 178.925 176.870 0.035 0.000 1.081 311 L CA 2.131 56.999 54.840 0.047 0.000 0.752 311 L CB -1.037 41.058 42.059 0.060 0.000 0.896 311 L HN 0.791 nan 8.230 nan 0.000 0.433 312 N N -2.241 116.495 118.700 0.059 0.000 2.166 312 N HA -0.210 4.494 4.740 -0.059 0.000 0.186 312 N C 1.421 176.947 175.510 0.026 0.000 1.019 312 N CA 1.316 54.386 53.050 0.034 0.000 0.856 312 N CB -0.400 38.095 38.487 0.013 0.000 0.993 312 N HN 0.225 nan 8.380 nan 0.000 0.426 313 D N 0.518 120.929 120.400 0.020 0.000 2.144 313 D HA -0.118 4.486 4.640 -0.059 0.000 0.200 313 D C 2.027 178.286 176.300 -0.068 0.000 0.978 313 D CA 0.877 54.870 54.000 -0.011 0.000 0.833 313 D CB -0.222 40.568 40.800 -0.016 0.000 0.961 313 D HN 0.477 nan 8.370 nan 0.000 0.470 314 Q N 0.077 119.779 119.800 -0.164 0.000 2.096 314 Q HA -0.107 4.198 4.340 -0.059 0.000 0.204 314 Q C 2.349 178.398 176.000 0.081 0.000 0.982 314 Q CA 0.915 56.572 55.803 -0.243 0.000 0.850 314 Q CB 0.024 28.578 28.738 -0.307 0.000 0.901 314 Q HN 0.163 nan 8.270 nan 0.000 0.422 315 V N 0.480 120.431 119.914 0.063 0.000 2.343 315 V HA -0.265 3.820 4.120 -0.059 0.000 0.247 315 V C 2.205 178.356 176.094 0.096 0.000 1.051 315 V CA 2.159 64.507 62.300 0.080 0.000 1.036 315 V CB -0.829 31.024 31.823 0.050 0.000 0.654 315 V HN 0.436 nan 8.190 nan 0.000 0.451 316 T N 0.385 115.004 114.554 0.109 0.000 2.684 316 T HA -0.171 4.144 4.350 -0.059 0.000 0.267 316 T C 1.880 176.729 174.700 0.248 0.000 1.036 316 T CA 1.443 63.656 62.100 0.190 0.000 1.148 316 T CB -0.320 68.639 68.868 0.153 0.000 0.863 316 T HN 0.134 nan 8.240 nan 0.000 0.436 317 L N 0.589 121.926 121.223 0.190 0.000 2.012 317 L HA 0.018 4.322 4.340 -0.059 0.000 0.210 317 L C 2.349 179.344 176.870 0.208 0.000 1.073 317 L CA 1.507 56.479 54.840 0.220 0.000 0.748 317 L CB -1.180 41.046 42.059 0.279 0.000 0.891 317 L HN 0.289 nan 8.230 nan 0.000 0.431 318 L N -0.884 120.455 121.223 0.193 0.000 2.027 318 L HA -0.215 4.089 4.340 -0.059 0.000 0.206 318 L C 2.571 179.454 176.870 0.022 0.000 1.074 318 L CA 1.245 56.147 54.840 0.104 0.000 0.745 318 L CB -0.599 41.523 42.059 0.104 0.000 0.898 318 L HN 0.280 nan 8.230 nan 0.000 0.433 319 K N 0.134 120.533 120.400 -0.003 0.000 2.059 319 K HA -0.254 4.031 4.320 -0.059 0.000 0.212 319 K C 1.881 178.348 176.600 -0.222 0.000 1.050 319 K CA 2.102 58.294 56.287 -0.158 0.000 0.927 319 K CB -0.264 32.092 32.500 -0.240 0.000 0.714 319 K HN 0.240 nan 8.250 nan 0.000 0.447 320 Y N -1.049 119.258 120.300 0.011 0.000 2.482 320 Y HA 0.193 4.707 4.550 -0.060 0.000 0.270 320 Y C 2.044 177.949 175.900 0.009 0.000 1.152 320 Y CA 0.498 58.607 58.100 0.014 0.000 1.292 320 Y CB 0.833 39.306 38.460 0.021 0.000 1.070 320 Y HN 0.259 nan 8.280 nan 0.000 0.528 321 G N -0.905 107.964 108.800 0.115 0.000 2.748 321 G HA2 -0.028 3.896 3.960 -0.059 0.000 0.204 321 G HA3 -0.028 3.896 3.960 -0.059 0.000 0.204 321 G C 1.555 176.432 174.900 -0.039 0.000 1.095 321 G CA 0.672 45.802 45.100 0.050 0.000 0.775 321 G HN 0.241 nan 8.290 nan 0.000 0.531 322 V N -0.971 118.894 119.914 -0.081 0.000 2.343 322 V HA -0.181 3.903 4.120 -0.059 0.000 0.247 322 V C 2.262 178.129 176.094 -0.379 0.000 1.051 322 V CA 2.309 64.485 62.300 -0.207 0.000 1.036 322 V CB -1.196 30.473 31.823 -0.257 0.000 0.654 322 V HN 0.345 nan 8.190 nan 0.000 0.451 323 H N 0.650 119.517 119.070 -0.339 0.000 2.428 323 H HA 0.035 4.556 4.556 -0.059 0.000 0.296 323 H C 2.395 177.293 175.328 -0.717 0.000 1.062 323 H CA 1.730 57.387 56.048 -0.652 0.000 1.350 323 H CB -0.067 29.364 29.762 -0.552 0.000 1.403 323 H HN 0.551 nan 8.280 nan 0.000 0.533 324 E N 0.332 120.390 120.200 -0.236 0.000 2.051 324 E HA -0.186 4.129 4.350 -0.059 0.000 0.192 324 E C 2.402 178.871 176.600 -0.217 0.000 0.991 324 E CA 0.878 57.171 56.400 -0.178 0.000 0.799 324 E CB -0.100 29.543 29.700 -0.096 0.000 0.748 324 E HN 0.513 nan 8.360 nan 0.000 0.449 325 A N 1.029 123.724 122.820 -0.210 0.000 1.933 325 A HA -0.160 4.125 4.320 -0.059 0.000 0.218 325 A C 2.161 179.614 177.584 -0.218 0.000 1.175 325 A CA 1.013 52.943 52.037 -0.178 0.000 0.628 325 A CB -0.515 18.412 19.000 -0.121 0.000 0.814 325 A HN 0.130 nan 8.150 nan 0.000 0.444 326 I N -1.370 118.997 120.570 -0.339 0.000 2.142 326 I HA -0.225 3.909 4.170 -0.059 0.000 0.240 326 I C 2.120 178.151 176.117 -0.143 0.000 1.078 326 I CA 1.235 62.341 61.300 -0.323 0.000 1.343 326 I CB -0.364 37.330 38.000 -0.509 0.000 1.046 326 I HN 0.287 nan 8.210 nan 0.000 0.405 327 F N 0.981 120.813 119.950 -0.197 0.000 2.216 327 F HA -0.126 4.366 4.527 -0.059 0.000 0.300 327 F C 2.558 178.197 175.800 -0.269 0.000 1.085 327 F CA 0.744 58.590 58.000 -0.257 0.000 1.326 327 F CB -1.578 37.209 39.000 -0.355 0.000 1.027 327 F HN 0.024 nan 8.300 nan 0.000 0.497 328 A N 0.080 122.841 122.820 -0.098 0.000 1.855 328 A HA -0.182 4.102 4.320 -0.059 0.000 0.215 328 A C 2.307 179.886 177.584 -0.008 0.000 1.191 328 A CA 1.647 53.605 52.037 -0.133 0.000 0.613 328 A CB -0.774 18.221 19.000 -0.008 0.000 0.829 328 A HN 0.305 nan 8.150 nan 0.000 0.442 329 M N -0.639 118.952 119.600 -0.014 0.000 2.229 329 M HA -0.043 4.401 4.480 -0.059 0.000 0.264 329 M C 2.146 178.454 176.300 0.014 0.000 1.063 329 M CA 0.942 56.232 55.300 -0.017 0.000 1.114 329 M CB -0.384 32.107 32.600 -0.181 0.000 1.387 329 M HN 0.449 nan 8.290 nan 0.000 0.420 330 L N 0.353 121.585 121.223 0.015 0.000 2.081 330 L HA -0.250 4.054 4.340 -0.059 0.000 0.212 330 L C 2.603 179.497 176.870 0.040 0.000 1.080 330 L CA 1.611 56.460 54.840 0.014 0.000 0.754 330 L CB -0.499 41.571 42.059 0.017 0.000 0.893 330 L HN 0.321 nan 8.230 nan 0.000 0.433 331 A N -1.182 121.711 122.820 0.121 0.000 2.024 331 A HA -0.211 4.074 4.320 -0.059 0.000 0.220 331 A C 2.342 180.025 177.584 0.165 0.000 1.164 331 A CA 1.971 54.125 52.037 0.196 0.000 0.643 331 A CB -0.501 18.744 19.000 0.409 0.000 0.806 331 A HN 0.522 nan 8.150 nan 0.000 0.451 332 S N -0.315 115.471 115.700 0.143 0.000 2.402 332 S HA -0.086 4.348 4.470 -0.059 0.000 0.229 332 S C 1.500 176.151 174.600 0.085 0.000 1.021 332 S CA 1.357 59.624 58.200 0.112 0.000 0.974 332 S CB -0.422 62.836 63.200 0.097 0.000 0.800 332 S HN 0.823 nan 8.310 nan 0.000 0.484 333 I N -1.402 119.211 120.570 0.070 0.000 3.914 333 I HA 0.387 4.521 4.170 -0.059 0.000 0.333 333 I C -0.424 175.756 176.117 0.105 0.000 1.449 333 I CA -0.242 61.103 61.300 0.075 0.000 1.135 333 I CB 0.205 38.234 38.000 0.049 0.000 1.073 333 I HN -0.108 nan 8.210 nan 0.000 0.401 334 V N 2.991 122.973 119.914 0.113 0.000 2.628 334 V HA 0.438 4.522 4.120 -0.059 0.000 0.306 334 V C -0.501 175.728 176.094 0.225 0.000 1.045 334 V CA -0.457 61.937 62.300 0.156 0.000 0.905 334 V CB 1.983 33.837 31.823 0.052 0.000 0.997 334 V HN 0.632 nan 8.190 nan 0.000 0.436 335 N N 2.905 121.795 118.700 0.317 0.000 2.890 335 N HA 0.368 5.073 4.740 -0.059 0.000 0.317 335 N C 0.564 176.255 175.510 0.301 0.000 1.355 335 N CA -0.826 52.384 53.050 0.267 0.000 0.803 335 N CB 0.623 39.239 38.487 0.214 0.000 1.465 335 N HN 0.530 nan 8.380 nan 0.000 0.591 336 K N -1.565 118.952 120.400 0.195 0.000 2.362 336 K HA -0.043 4.242 4.320 -0.059 0.000 0.200 336 K C -0.396 176.242 176.600 0.064 0.000 1.046 336 K CA 1.288 57.653 56.287 0.129 0.000 0.952 336 K CB -0.145 32.400 32.500 0.075 0.000 0.753 336 K HN 0.404 nan 8.250 nan 0.000 0.466 337 D N 0.573 121.068 120.400 0.158 0.000 2.366 337 D HA 0.141 4.746 4.640 -0.059 0.000 0.205 337 D C 0.858 177.262 176.300 0.172 0.000 1.022 337 D CA 0.921 55.019 54.000 0.163 0.000 0.868 337 D CB 1.083 42.030 40.800 0.245 0.000 0.953 337 D HN 0.457 nan 8.370 nan 0.000 0.514 338 G N 0.340 109.294 108.800 0.257 0.000 2.327 338 G HA2 0.361 4.285 3.960 -0.059 0.000 0.291 338 G HA3 0.361 4.285 3.960 -0.059 0.000 0.291 338 G C -1.925 172.985 174.900 0.017 0.000 1.290 338 G CA -0.724 44.372 45.100 -0.007 0.000 0.857 338 G HN 0.111 nan 8.290 nan 0.000 0.520 339 L N -1.507 119.525 121.223 -0.319 0.000 2.388 339 L HA 0.875 5.180 4.340 -0.059 0.000 0.264 339 L C -0.539 176.238 176.870 -0.155 0.000 0.998 339 L CA -1.210 53.561 54.840 -0.116 0.000 0.817 339 L CB 1.885 43.900 42.059 -0.073 0.000 1.338 339 L HN 0.565 nan 8.230 nan 0.000 0.414 340 L N 3.341 124.616 121.223 0.087 0.000 2.456 340 L HA 0.451 4.755 4.340 -0.059 0.000 0.272 340 L C 0.315 177.230 176.870 0.075 0.000 1.189 340 L CA -0.210 54.711 54.840 0.135 0.000 0.846 340 L CB 1.265 43.409 42.059 0.142 0.000 1.111 340 L HN 0.639 nan 8.230 nan 0.000 0.475 341 V N 0.302 120.261 119.914 0.076 0.000 3.126 341 V HA 0.860 4.944 4.120 -0.059 0.000 0.314 341 V C 0.366 176.454 176.094 -0.010 0.000 1.138 341 V CA -0.700 61.655 62.300 0.092 0.000 1.034 341 V CB 1.472 33.420 31.823 0.209 0.000 1.075 341 V HN 1.003 nan 8.190 nan 0.000 0.442 342 A N 1.742 124.574 122.820 0.019 0.000 2.519 342 A HA -0.185 4.099 4.320 -0.059 0.000 0.297 342 A C 0.929 178.461 177.584 -0.087 0.000 1.472 342 A CA 1.252 53.209 52.037 -0.133 0.000 0.739 342 A CB -2.539 16.033 19.000 -0.714 0.000 1.096 342 A HN 2.512 nan 8.150 nan 0.000 0.414 343 N N -2.112 116.586 118.700 -0.003 0.000 2.721 343 N HA -0.071 4.634 4.740 -0.059 0.000 0.249 343 N C 1.569 177.078 175.510 -0.001 0.000 1.072 343 N CA 2.897 55.950 53.050 0.004 0.000 0.710 343 N CB -1.271 37.218 38.487 0.002 0.000 0.993 343 N HN 2.524 nan 8.380 nan 0.000 0.547 344 G N -2.653 106.149 108.800 0.004 0.000 2.179 344 G HA2 -0.319 3.605 3.960 -0.059 0.000 0.260 344 G HA3 -0.319 3.605 3.960 -0.059 0.000 0.260 344 G C 0.951 175.859 174.900 0.013 0.000 0.977 344 G CA 0.734 45.845 45.100 0.019 0.000 0.641 344 G HN 0.562 nan 8.290 nan 0.000 0.533 345 S N -0.124 115.553 115.700 -0.038 0.000 2.489 345 S HA 0.413 4.847 4.470 -0.059 0.000 0.228 345 S C 1.242 175.822 174.600 -0.033 0.000 0.995 345 S CA 1.180 59.344 58.200 -0.059 0.000 0.934 345 S CB 0.110 63.221 63.200 -0.149 0.000 0.771 345 S HN 1.454 nan 8.310 nan 0.000 0.522 346 G N -0.063 108.720 108.800 -0.028 0.000 2.619 346 G HA2 0.624 4.548 3.960 -0.059 0.000 0.296 346 G HA3 0.624 4.548 3.960 -0.059 0.000 0.296 346 G C -1.892 173.116 174.900 0.179 0.000 1.334 346 G CA -0.617 44.520 45.100 0.062 0.000 0.934 346 G HN 0.161 nan 8.290 nan 0.000 0.476 347 F N 1.819 121.798 119.950 0.049 0.000 2.539 347 F HA 0.586 5.078 4.527 -0.060 0.000 0.328 347 F C -0.652 175.211 175.800 0.106 0.000 1.148 347 F CA -0.771 57.272 58.000 0.071 0.000 0.940 347 F CB 2.019 41.044 39.000 0.043 0.000 1.194 347 F HN 0.336 nan 8.300 nan 0.000 0.438 348 V N 4.667 124.418 119.914 -0.272 0.000 2.439 348 V HA 0.340 4.424 4.120 -0.059 0.000 0.282 348 V C 0.255 176.196 176.094 -0.254 0.000 1.039 348 V CA -0.578 61.665 62.300 -0.095 0.000 0.913 348 V CB 1.564 33.461 31.823 0.123 0.000 0.983 348 V HN 0.833 nan 8.190 nan 0.000 0.460 349 T N 2.115 116.668 114.554 -0.001 0.000 2.907 349 T HA 0.229 4.544 4.350 -0.059 0.000 0.298 349 T C 1.085 175.815 174.700 0.050 0.000 1.017 349 T CA -0.330 61.795 62.100 0.041 0.000 1.118 349 T CB 0.957 69.938 68.868 0.188 0.000 0.948 349 T HN 0.650 nan 8.240 nan 0.000 0.531 350 R N 1.010 121.444 120.500 -0.111 0.000 2.105 350 R HA -0.147 4.158 4.340 -0.059 0.000 0.239 350 R C 2.198 178.414 176.300 -0.139 0.000 1.135 350 R CA 1.819 57.710 56.100 -0.348 0.000 0.967 350 R CB -0.287 29.560 30.300 -0.754 0.000 0.861 350 R HN 0.882 nan 8.270 nan 0.000 0.442 351 E N -0.292 119.889 120.200 -0.032 0.000 2.077 351 E HA -0.209 4.105 4.350 -0.059 0.000 0.193 351 E C 1.524 178.180 176.600 0.093 0.000 0.989 351 E CA 1.477 57.893 56.400 0.028 0.000 0.800 351 E CB -0.323 29.418 29.700 0.068 0.000 0.746 351 E HN 0.364 nan 8.360 nan 0.000 0.452 352 F N 0.238 120.206 119.950 0.030 0.000 2.095 352 F HA -0.183 4.308 4.527 -0.060 0.000 0.298 352 F C 1.645 177.478 175.800 0.055 0.000 1.104 352 F CA 1.029 59.061 58.000 0.053 0.000 1.232 352 F CB -0.323 38.720 39.000 0.072 0.000 0.987 352 F HN 0.081 nan 8.300 nan 0.000 0.475 353 L N 0.675 121.860 121.223 -0.062 0.000 2.127 353 L HA -0.158 4.147 4.340 -0.059 0.000 0.211 353 L C 2.434 179.237 176.870 -0.111 0.000 1.089 353 L CA 1.580 56.355 54.840 -0.110 0.000 0.757 353 L CB -1.336 40.783 42.059 0.099 0.000 0.899 353 L HN 0.164 nan 8.230 nan 0.000 0.434 354 R N -1.000 119.451 120.500 -0.082 0.000 2.235 354 R HA -0.056 4.249 4.340 -0.059 0.000 0.213 354 R C 2.312 178.566 176.300 -0.077 0.000 1.059 354 R CA 1.054 57.117 56.100 -0.062 0.000 0.997 354 R CB -0.214 30.054 30.300 -0.052 0.000 0.884 354 R HN 0.499 nan 8.270 nan 0.000 0.462 355 S N 0.359 115.983 115.700 -0.127 0.000 2.461 355 S HA 0.040 4.474 4.470 -0.059 0.000 0.228 355 S C 1.029 175.550 174.600 -0.133 0.000 1.005 355 S CA -0.041 58.092 58.200 -0.113 0.000 0.942 355 S CB -0.195 62.946 63.200 -0.099 0.000 0.776 355 S HN 0.074 nan 8.310 nan 0.000 0.514 356 L N 1.637 122.745 121.223 -0.192 0.000 2.473 356 L HA 0.212 4.516 4.340 -0.059 0.000 0.265 356 L C 1.409 178.263 176.870 -0.028 0.000 1.243 356 L CA -0.573 54.191 54.840 -0.127 0.000 0.822 356 L CB 0.079 42.061 42.059 -0.128 0.000 1.101 356 L HN 0.176 nan 8.230 nan 0.000 0.507 357 R N 0.432 120.950 120.500 0.031 0.000 2.758 357 R HA -0.106 4.199 4.340 -0.059 0.000 0.263 357 R C 1.105 177.420 176.300 0.024 0.000 1.010 357 R CA 0.048 56.180 56.100 0.052 0.000 1.114 357 R CB 0.356 30.731 30.300 0.125 0.000 0.985 357 R HN 0.442 nan 8.270 nan 0.000 0.439 358 K N 2.966 123.339 120.400 -0.046 0.000 2.049 358 K HA -0.195 4.089 4.320 -0.059 0.000 0.219 358 K C -0.883 175.601 176.600 -0.192 0.000 1.056 358 K CA 2.329 58.554 56.287 -0.104 0.000 0.946 358 K CB -0.876 31.559 32.500 -0.109 0.000 0.723 358 K HN 0.464 nan 8.250 nan 0.000 0.453 359 P HA -0.082 nan 4.420 nan 0.000 0.222 359 P C 0.993 177.986 177.300 -0.513 0.000 1.153 359 P CA 1.302 64.082 63.100 -0.535 0.000 0.798 359 P CB -0.021 31.177 31.700 -0.838 0.000 0.796 360 F N 1.391 121.227 119.950 -0.190 0.000 2.187 360 F HA -0.076 4.416 4.527 -0.060 0.000 0.295 360 F C 2.718 178.473 175.800 -0.074 0.000 1.091 360 F CA 1.547 59.449 58.000 -0.164 0.000 1.308 360 F CB -1.630 37.266 39.000 -0.173 0.000 1.030 360 F HN -0.048 nan 8.300 nan 0.000 0.487 361 S N -0.246 115.502 115.700 0.079 0.000 2.382 361 S HA -0.187 4.247 4.470 -0.059 0.000 0.228 361 S C 1.491 176.103 174.600 0.021 0.000 1.027 361 S CA 1.492 59.711 58.200 0.032 0.000 0.991 361 S CB -0.677 62.517 63.200 -0.010 0.000 0.823 361 S HN 0.291 nan 8.310 nan 0.000 0.469 362 D N 2.225 122.612 120.400 -0.023 0.000 2.310 362 D HA -0.000 4.604 4.640 -0.059 0.000 0.212 362 D C 1.922 178.219 176.300 -0.004 0.000 0.965 362 D CA 1.057 55.040 54.000 -0.028 0.000 0.879 362 D CB -0.374 40.382 40.800 -0.073 0.000 0.921 362 D HN 0.736 nan 8.370 nan 0.000 0.510 363 I N -2.420 118.163 120.570 0.022 0.000 2.703 363 I HA -0.015 4.119 4.170 -0.059 0.000 0.259 363 I C 1.685 177.856 176.117 0.089 0.000 1.151 363 I CA 0.520 61.865 61.300 0.075 0.000 1.470 363 I CB -0.177 37.901 38.000 0.130 0.000 1.112 363 I HN -0.199 nan 8.210 nan 0.000 0.437 364 I N 1.715 122.352 120.570 0.111 0.000 2.400 364 I HA -0.093 4.042 4.170 -0.059 0.000 0.248 364 I C 2.556 178.771 176.117 0.164 0.000 1.109 364 I CA 1.003 62.372 61.300 0.116 0.000 1.425 364 I CB -0.599 37.521 38.000 0.201 0.000 1.094 364 I HN 0.137 nan 8.210 nan 0.000 0.425 365 E N 1.817 122.123 120.200 0.177 0.000 2.086 365 E HA -0.216 4.098 4.350 -0.059 0.000 0.200 365 E C -0.558 176.139 176.600 0.162 0.000 1.012 365 E CA 2.123 58.640 56.400 0.195 0.000 0.812 365 E CB -1.406 28.346 29.700 0.087 0.000 0.743 365 E HN 0.278 nan 8.360 nan 0.000 0.453 366 P HA -0.093 nan 4.420 nan 0.000 0.222 366 P C 0.633 177.948 177.300 0.025 0.000 1.147 366 P CA 1.500 64.625 63.100 0.041 0.000 0.790 366 P CB 0.089 31.783 31.700 -0.011 0.000 0.780 367 K N -1.433 118.925 120.400 -0.069 0.000 2.062 367 K HA -0.020 4.264 4.320 -0.059 0.000 0.205 367 K C 1.701 178.300 176.600 -0.002 0.000 1.051 367 K CA 1.192 57.380 56.287 -0.165 0.000 0.941 367 K CB -1.172 31.093 32.500 -0.393 0.000 0.719 367 K HN 0.053 nan 8.250 nan 0.000 0.440 368 F N 1.840 121.809 119.950 0.031 0.000 2.095 368 F HA -0.206 4.286 4.527 -0.059 0.000 0.298 368 F C 2.068 177.917 175.800 0.082 0.000 1.104 368 F CA 1.565 59.603 58.000 0.063 0.000 1.232 368 F CB -0.299 38.727 39.000 0.042 0.000 0.987 368 F HN 0.140 nan 8.300 nan 0.000 0.475 369 E N -0.728 119.637 120.200 0.275 0.000 2.058 369 E HA -0.271 4.044 4.350 -0.059 0.000 0.194 369 E C 2.130 178.829 176.600 0.165 0.000 0.997 369 E CA 1.593 58.102 56.400 0.181 0.000 0.801 369 E CB -0.531 29.251 29.700 0.136 0.000 0.746 369 E HN 0.408 nan 8.360 nan 0.000 0.450 370 F N 1.498 121.480 119.950 0.053 0.000 2.126 370 F HA -0.225 4.265 4.527 -0.060 0.000 0.299 370 F C 2.200 178.058 175.800 0.097 0.000 1.096 370 F CA 1.545 59.575 58.000 0.050 0.000 1.255 370 F CB -0.314 38.681 39.000 -0.009 0.000 0.997 370 F HN -0.048 nan 8.300 nan 0.000 0.479 371 A N 0.304 123.288 122.820 0.272 0.000 1.877 371 A HA -0.167 4.117 4.320 -0.059 0.000 0.216 371 A C 2.339 180.008 177.584 0.143 0.000 1.186 371 A CA 2.553 54.733 52.037 0.238 0.000 0.620 371 A CB -1.705 17.402 19.000 0.178 0.000 0.822 371 A HN 0.531 nan 8.150 nan 0.000 0.443 372 V N -1.659 118.330 119.914 0.126 0.000 2.490 372 V HA -0.237 3.848 4.120 -0.059 0.000 0.250 372 V C 1.959 178.061 176.094 0.014 0.000 1.061 372 V CA 2.330 64.683 62.300 0.089 0.000 1.064 372 V CB -0.898 30.991 31.823 0.110 0.000 0.670 372 V HN 0.551 nan 8.190 nan 0.000 0.461 373 K N -0.336 120.040 120.400 -0.039 0.000 2.062 373 K HA -0.022 4.262 4.320 -0.059 0.000 0.205 373 K C 2.069 178.590 176.600 -0.133 0.000 1.051 373 K CA 1.624 57.853 56.287 -0.096 0.000 0.941 373 K CB -0.452 31.974 32.500 -0.124 0.000 0.719 373 K HN 0.492 nan 8.250 nan 0.000 0.440 374 F N 3.257 122.979 119.950 -0.381 0.000 2.126 374 F HA -0.199 4.292 4.527 -0.061 0.000 0.299 374 F C 1.791 177.484 175.800 -0.178 0.000 1.096 374 F CA 1.424 59.213 58.000 -0.352 0.000 1.255 374 F CB -0.271 38.486 39.000 -0.405 0.000 0.997 374 F HN 0.018 nan 8.300 nan 0.000 0.479 375 N N 0.585 119.245 118.700 -0.066 0.000 2.289 375 N HA -0.128 4.577 4.740 -0.059 0.000 0.184 375 N C 1.837 177.259 175.510 -0.147 0.000 1.016 375 N CA 1.171 54.161 53.050 -0.099 0.000 0.872 375 N CB -0.640 37.861 38.487 0.024 0.000 0.973 375 N HN 0.390 nan 8.380 nan 0.000 0.433 376 A N 0.267 123.006 122.820 -0.135 0.000 2.172 376 A HA 0.005 4.289 4.320 -0.059 0.000 0.216 376 A C 2.091 179.572 177.584 -0.172 0.000 1.154 376 A CA 0.545 52.510 52.037 -0.121 0.000 0.701 376 A CB -0.421 18.526 19.000 -0.090 0.000 0.789 376 A HN 0.241 nan 8.150 nan 0.000 0.465 377 L N -1.508 119.543 121.223 -0.286 0.000 2.418 377 L HA 0.019 4.324 4.340 -0.059 0.000 0.218 377 L C 0.396 177.094 176.870 -0.287 0.000 1.125 377 L CA 0.487 55.128 54.840 -0.331 0.000 0.835 377 L CB -0.395 41.359 42.059 -0.508 0.000 0.953 377 L HN 0.460 nan 8.230 nan 0.000 0.454 378 E N 0.571 120.628 120.200 -0.240 0.000 2.416 378 E HA -0.196 4.119 4.350 -0.059 0.000 0.249 378 E C -0.211 176.355 176.600 -0.056 0.000 1.124 378 E CA -0.046 56.286 56.400 -0.114 0.000 0.732 378 E CB -1.490 28.190 29.700 -0.033 0.000 1.286 378 E HN 0.402 nan 8.360 nan 0.000 0.394 379 L N 0.955 122.055 121.223 -0.205 0.000 2.473 379 L HA 0.152 4.456 4.340 -0.059 0.000 0.268 379 L C 1.006 177.870 176.870 -0.010 0.000 1.215 379 L CA 0.245 55.014 54.840 -0.119 0.000 0.823 379 L CB 0.156 42.052 42.059 -0.271 0.000 1.099 379 L HN 0.179 nan 8.230 nan 0.000 0.483 380 D N -1.104 119.324 120.400 0.046 0.000 2.525 380 D HA 0.124 4.728 4.640 -0.059 0.000 0.249 380 D C 0.250 176.545 176.300 -0.008 0.000 1.072 380 D CA -0.639 53.376 54.000 0.025 0.000 1.067 380 D CB 0.740 41.546 40.800 0.010 0.000 1.282 380 D HN 0.341 nan 8.370 nan 0.000 0.587 381 D N -0.616 119.793 120.400 0.015 0.000 2.182 381 D HA -0.160 4.444 4.640 -0.059 0.000 0.201 381 D C 1.895 178.001 176.300 -0.324 0.000 0.986 381 D CA 1.911 55.888 54.000 -0.038 0.000 0.847 381 D CB -0.100 40.882 40.800 0.304 0.000 0.942 381 D HN 0.506 nan 8.370 nan 0.000 0.467 382 S N 0.796 116.220 115.700 -0.460 0.000 2.383 382 S HA -0.138 4.296 4.470 -0.059 0.000 0.227 382 S C 1.529 175.886 174.600 -0.404 0.000 1.026 382 S CA 0.847 58.519 58.200 -0.881 0.000 0.981 382 S CB -0.076 62.575 63.200 -0.916 0.000 0.818 382 S HN 0.052 nan 8.310 nan 0.000 0.472 383 D N 2.329 122.684 120.400 -0.076 0.000 2.084 383 D HA -0.027 4.577 4.640 -0.059 0.000 0.194 383 D C 2.080 178.394 176.300 0.023 0.000 0.990 383 D CA 1.195 55.239 54.000 0.072 0.000 0.826 383 D CB -0.595 40.275 40.800 0.115 0.000 0.971 383 D HN 0.373 nan 8.370 nan 0.000 0.453 384 L N 1.028 122.218 121.223 -0.056 0.000 2.079 384 L HA -0.190 4.115 4.340 -0.059 0.000 0.210 384 L C 2.638 179.460 176.870 -0.080 0.000 1.081 384 L CA 1.134 55.977 54.840 0.006 0.000 0.752 384 L CB -0.511 41.545 42.059 -0.004 0.000 0.896 384 L HN -0.027 nan 8.230 nan 0.000 0.433 385 A N 0.249 122.823 122.820 -0.409 0.000 1.892 385 A HA -0.219 4.066 4.320 -0.059 0.000 0.218 385 A C 2.266 179.971 177.584 0.202 0.000 1.188 385 A CA 1.846 53.787 52.037 -0.160 0.000 0.631 385 A CB -0.771 18.184 19.000 -0.075 0.000 0.822 385 A HN 0.386 nan 8.150 nan 0.000 0.447 386 L N -2.576 118.733 121.223 0.144 0.000 2.072 386 L HA -0.083 4.222 4.340 -0.059 0.000 0.205 386 L C 2.460 179.511 176.870 0.302 0.000 1.079 386 L CA 1.196 56.171 54.840 0.225 0.000 0.752 386 L CB -0.468 41.702 42.059 0.185 0.000 0.906 386 L HN 0.469 nan 8.230 nan 0.000 0.436 387 F N 0.885 120.927 119.950 0.153 0.000 2.102 387 F HA -0.231 4.259 4.527 -0.062 0.000 0.298 387 F C 2.208 178.106 175.800 0.164 0.000 1.105 387 F CA 1.566 59.667 58.000 0.169 0.000 1.239 387 F CB -0.144 38.965 39.000 0.182 0.000 0.991 387 F HN -0.112 nan 8.300 nan 0.000 0.474 388 I N -0.090 120.588 120.570 0.181 0.000 2.252 388 I HA -0.236 3.899 4.170 -0.059 0.000 0.245 388 I C 2.633 178.877 176.117 0.211 0.000 1.102 388 I CA 1.142 62.501 61.300 0.098 0.000 1.385 388 I CB -0.848 37.209 38.000 0.095 0.000 1.064 388 I HN 0.184 nan 8.210 nan 0.000 0.414 389 A N 0.663 123.703 122.820 0.367 0.000 1.908 389 A HA -0.229 4.056 4.320 -0.059 0.000 0.218 389 A C 2.517 180.195 177.584 0.155 0.000 1.181 389 A CA 2.030 54.239 52.037 0.287 0.000 0.627 389 A CB -0.958 18.193 19.000 0.252 0.000 0.818 389 A HN 0.430 nan 8.150 nan 0.000 0.445 390 A N -0.324 122.567 122.820 0.119 0.000 1.969 390 A HA -0.039 4.246 4.320 -0.059 0.000 0.218 390 A C 2.103 179.677 177.584 -0.018 0.000 1.169 390 A CA 1.429 53.507 52.037 0.067 0.000 0.635 390 A CB -0.553 18.492 19.000 0.075 0.000 0.810 390 A HN 0.514 nan 8.150 nan 0.000 0.445 391 I N -0.472 120.030 120.570 -0.114 0.000 2.202 391 I HA -0.246 3.889 4.170 -0.059 0.000 0.242 391 I C 2.279 178.389 176.117 -0.012 0.000 1.091 391 I CA 1.346 62.569 61.300 -0.128 0.000 1.368 391 I CB -0.276 37.589 38.000 -0.225 0.000 1.058 391 I HN 0.296 nan 8.210 nan 0.000 0.410 392 I N 0.131 120.725 120.570 0.040 0.000 2.286 392 I HA -0.210 3.925 4.170 -0.059 0.000 0.245 392 I C 1.157 177.360 176.117 0.143 0.000 1.104 392 I CA 1.058 62.410 61.300 0.087 0.000 1.397 392 I CB -0.015 38.027 38.000 0.071 0.000 1.072 392 I HN 0.098 nan 8.210 nan 0.000 0.417 393 L N 1.762 123.070 121.223 0.142 0.000 2.583 393 L HA 0.098 4.402 4.340 -0.059 0.000 0.239 393 L C -0.145 176.792 176.870 0.112 0.000 1.347 393 L CA -0.263 54.678 54.840 0.169 0.000 1.246 393 L CB 0.142 42.314 42.059 0.188 0.000 1.496 393 L HN 0.328 nan 8.230 nan 0.000 0.413 394 C N 0.136 119.492 119.300 0.093 0.000 2.264 394 C HA 0.568 4.992 4.460 -0.059 0.000 0.324 394 C C 1.794 176.810 174.990 0.044 0.000 1.267 394 C CA -0.603 58.450 59.018 0.057 0.000 1.618 394 C CB 0.353 28.118 27.740 0.041 0.000 2.278 394 C HN 0.811 nan 8.230 nan 0.000 0.499 395 G N 3.619 112.439 108.800 0.033 0.000 2.650 395 G HA2 -0.038 3.887 3.960 -0.059 0.000 0.214 395 G HA3 -0.038 3.887 3.960 -0.059 0.000 0.214 395 G C 0.916 175.814 174.900 -0.003 0.000 1.136 395 G CA 0.876 45.988 45.100 0.019 0.000 0.789 395 G HN 0.955 nan 8.290 nan 0.000 0.536 396 D N 0.027 120.419 120.400 -0.012 0.000 2.427 396 D HA 0.065 4.669 4.640 -0.059 0.000 0.224 396 D C 0.071 176.321 176.300 -0.084 0.000 1.157 396 D CA -0.503 53.475 54.000 -0.036 0.000 0.828 396 D CB 0.300 41.086 40.800 -0.024 0.000 0.974 396 D HN -0.069 nan 8.370 nan 0.000 0.498 397 R N 1.789 122.229 120.500 -0.099 0.000 2.491 397 R HA 0.283 4.587 4.340 -0.059 0.000 0.283 397 R C -2.326 173.797 176.300 -0.294 0.000 1.072 397 R CA -1.855 54.108 56.100 -0.227 0.000 1.048 397 R CB -0.346 29.876 30.300 -0.131 0.000 0.983 397 R HN 0.114 nan 8.270 nan 0.000 0.450 398 P HA 0.026 nan 4.420 nan 0.000 0.265 398 P C 0.706 177.890 177.300 -0.193 0.000 1.193 398 P CA 0.676 63.567 63.100 -0.348 0.000 0.765 398 P CB 0.491 31.925 31.700 -0.443 0.000 0.823 399 G N 1.846 110.598 108.800 -0.080 0.000 2.184 399 G HA2 -0.270 3.654 3.960 -0.059 0.000 0.264 399 G HA3 -0.270 3.654 3.960 -0.059 0.000 0.264 399 G C 0.130 175.025 174.900 -0.008 0.000 0.975 399 G CA -0.380 44.710 45.100 -0.016 0.000 0.642 399 G HN 0.506 nan 8.290 nan 0.000 0.536 400 L N 0.153 121.360 121.223 -0.026 0.000 2.514 400 L HA 0.273 4.577 4.340 -0.059 0.000 0.280 400 L C 1.950 178.815 176.870 -0.009 0.000 1.223 400 L CA 0.389 55.223 54.840 -0.009 0.000 0.864 400 L CB 0.865 42.915 42.059 -0.015 0.000 1.118 400 L HN 0.409 nan 8.230 nan 0.000 0.494 401 M N 2.602 122.201 119.600 -0.001 0.000 2.369 401 M HA -0.007 4.438 4.480 -0.059 0.000 0.254 401 M C 0.826 177.129 176.300 0.005 0.000 1.136 401 M CA 0.959 56.256 55.300 -0.005 0.000 1.190 401 M CB 0.209 32.802 32.600 -0.011 0.000 1.289 401 M HN 0.539 nan 8.290 nan 0.000 0.468 402 N N 1.156 119.869 118.700 0.021 0.000 3.229 402 N HA 0.141 4.846 4.740 -0.059 0.000 0.275 402 N C 0.456 175.975 175.510 0.014 0.000 1.225 402 N CA -0.042 53.023 53.050 0.026 0.000 1.119 402 N CB 0.458 38.974 38.487 0.049 0.000 1.392 402 N HN 0.086 nan 8.380 nan 0.000 0.520 403 V N 3.043 122.961 119.914 0.007 0.000 2.287 403 V HA -0.153 3.931 4.120 -0.059 0.000 0.248 403 V C -0.645 175.454 176.094 0.009 0.000 1.053 403 V CA 1.718 64.021 62.300 0.005 0.000 1.027 403 V CB -1.197 30.625 31.823 -0.001 0.000 0.646 403 V HN 0.453 nan 8.190 nan 0.000 0.447 404 P HA -0.167 nan 4.420 nan 0.000 0.216 404 P C 1.759 179.064 177.300 0.010 0.000 1.150 404 P CA 1.449 64.554 63.100 0.008 0.000 0.837 404 P CB -0.100 31.604 31.700 0.007 0.000 0.786 405 R N -0.069 120.437 120.500 0.010 0.000 2.066 405 R HA -0.090 4.214 4.340 -0.059 0.000 0.232 405 R C 1.882 178.191 176.300 0.015 0.000 1.131 405 R CA 1.471 57.576 56.100 0.009 0.000 0.955 405 R CB -0.825 29.479 30.300 0.005 0.000 0.851 405 R HN 0.000 nan 8.270 nan 0.000 0.432 406 V N 1.627 121.552 119.914 0.019 0.000 2.343 406 V HA -0.195 3.890 4.120 -0.059 0.000 0.247 406 V C 2.243 178.362 176.094 0.041 0.000 1.051 406 V CA 1.768 64.088 62.300 0.033 0.000 1.036 406 V CB -0.441 31.400 31.823 0.030 0.000 0.654 406 V HN 0.357 nan 8.190 nan 0.000 0.451 407 E N 0.386 120.604 120.200 0.030 0.000 2.118 407 E HA -0.202 4.112 4.350 -0.059 0.000 0.195 407 E C 2.315 178.933 176.600 0.030 0.000 0.992 407 E CA 1.549 57.968 56.400 0.031 0.000 0.804 407 E CB -0.402 29.311 29.700 0.022 0.000 0.741 407 E HN 0.603 nan 8.360 nan 0.000 0.458 408 A N 1.115 123.947 122.820 0.020 0.000 1.872 408 A HA -0.092 4.193 4.320 -0.059 0.000 0.214 408 A C 2.328 179.916 177.584 0.005 0.000 1.187 408 A CA 0.846 52.887 52.037 0.006 0.000 0.614 408 A CB -0.588 18.410 19.000 -0.003 0.000 0.826 408 A HN 0.151 nan 8.150 nan 0.000 0.442 409 I N -0.443 120.144 120.570 0.028 0.000 2.208 409 I HA -0.341 3.793 4.170 -0.059 0.000 0.245 409 I C 2.814 178.982 176.117 0.085 0.000 1.097 409 I CA 1.970 63.306 61.300 0.060 0.000 1.363 409 I CB -0.396 37.664 38.000 0.100 0.000 1.051 409 I HN 0.517 nan 8.210 nan 0.000 0.413 410 Q N 0.749 120.600 119.800 0.086 0.000 2.079 410 Q HA -0.244 4.061 4.340 -0.059 0.000 0.200 410 Q C 1.703 177.761 176.000 0.098 0.000 0.974 410 Q CA 1.812 57.678 55.803 0.104 0.000 0.840 410 Q CB 0.074 28.865 28.738 0.088 0.000 0.898 410 Q HN 0.412 nan 8.270 nan 0.000 0.430 411 D N -0.492 119.946 120.400 0.064 0.000 2.144 411 D HA -0.110 4.495 4.640 -0.059 0.000 0.199 411 D C 1.733 178.046 176.300 0.022 0.000 0.984 411 D CA 1.616 55.651 54.000 0.059 0.000 0.834 411 D CB -0.207 40.615 40.800 0.037 0.000 0.955 411 D HN 0.255 nan 8.370 nan 0.000 0.465 412 T N 0.573 115.101 114.554 -0.044 0.000 2.684 412 T HA -0.119 4.196 4.350 -0.059 0.000 0.267 412 T C 2.163 176.787 174.700 -0.127 0.000 1.036 412 T CA 0.725 62.714 62.100 -0.185 0.000 1.148 412 T CB -0.240 68.414 68.868 -0.356 0.000 0.863 412 T HN 0.177 nan 8.240 nan 0.000 0.436 413 I N 0.589 121.207 120.570 0.080 0.000 2.179 413 I HA -0.149 3.985 4.170 -0.059 0.000 0.242 413 I C 2.313 178.581 176.117 0.251 0.000 1.088 413 I CA 1.234 62.714 61.300 0.300 0.000 1.357 413 I CB -0.413 37.782 38.000 0.325 0.000 1.051 413 I HN 0.193 nan 8.210 nan 0.000 0.409 414 L N 0.022 121.377 121.223 0.220 0.000 2.017 414 L HA -0.201 4.104 4.340 -0.059 0.000 0.208 414 L C 2.799 179.790 176.870 0.201 0.000 1.073 414 L CA 1.378 56.407 54.840 0.315 0.000 0.745 414 L CB -0.554 41.713 42.059 0.348 0.000 0.894 414 L HN 0.144 nan 8.230 nan 0.000 0.432 415 R N -0.238 120.307 120.500 0.075 0.000 2.083 415 R HA -0.199 4.106 4.340 -0.059 0.000 0.237 415 R C 2.412 178.729 176.300 0.029 0.000 1.137 415 R CA 1.522 57.606 56.100 -0.027 0.000 0.951 415 R CB -0.527 29.739 30.300 -0.057 0.000 0.851 415 R HN 0.391 nan 8.270 nan 0.000 0.434 416 A N 1.190 124.058 122.820 0.081 0.000 1.883 416 A HA -0.197 4.088 4.320 -0.059 0.000 0.217 416 A C 2.083 179.844 177.584 0.296 0.000 1.186 416 A CA 1.313 53.467 52.037 0.195 0.000 0.624 416 A CB -0.616 18.557 19.000 0.289 0.000 0.822 416 A HN 0.281 nan 8.150 nan 0.000 0.444 417 L N 0.091 121.479 121.223 0.275 0.000 2.012 417 L HA -0.207 4.097 4.340 -0.059 0.000 0.210 417 L C 2.314 179.326 176.870 0.237 0.000 1.073 417 L CA 2.865 57.897 54.840 0.319 0.000 0.748 417 L CB -0.712 41.599 42.059 0.419 0.000 0.891 417 L HN 0.622 nan 8.230 nan 0.000 0.431 418 E N -1.369 118.810 120.200 -0.035 0.000 2.077 418 E HA -0.303 4.012 4.350 -0.059 0.000 0.193 418 E C 2.190 178.766 176.600 -0.041 0.000 0.989 418 E CA 1.452 57.667 56.400 -0.309 0.000 0.800 418 E CB -0.414 28.734 29.700 -0.921 0.000 0.746 418 E HN 0.533 nan 8.360 nan 0.000 0.452 419 F N 0.599 120.503 119.950 -0.075 0.000 2.161 419 F HA -0.221 4.303 4.527 -0.005 0.000 0.300 419 F C 2.254 178.089 175.800 0.058 0.000 1.089 419 F CA 2.242 60.236 58.000 -0.009 0.000 1.282 419 F CB -0.317 38.692 39.000 0.015 0.000 1.010 419 F HN 0.176 nan 8.300 nan 0.000 0.485 420 H N -0.081 119.051 119.070 0.102 0.000 2.343 420 H HA -0.014 4.503 4.556 -0.064 0.000 0.303 420 H C 2.086 177.406 175.328 -0.014 0.000 1.068 420 H CA 2.146 58.213 56.048 0.031 0.000 1.359 420 H CB -0.388 29.451 29.762 0.129 0.000 1.402 420 H HN 0.319 nan 8.280 nan 0.000 0.515 421 L N 0.196 121.434 121.223 0.025 0.000 2.131 421 L HA -0.211 4.094 4.340 -0.059 0.000 0.210 421 L C 2.490 179.329 176.870 -0.053 0.000 1.092 421 L CA 1.416 56.266 54.840 0.017 0.000 0.759 421 L CB -0.452 41.659 42.059 0.088 0.000 0.903 421 L HN 0.446 nan 8.230 nan 0.000 0.435 422 Q N -0.305 119.426 119.800 -0.114 0.000 2.124 422 Q HA -0.198 4.107 4.340 -0.059 0.000 0.202 422 Q C 2.406 178.285 176.000 -0.200 0.000 0.977 422 Q CA 1.682 57.397 55.803 -0.146 0.000 0.850 422 Q CB -0.223 28.407 28.738 -0.179 0.000 0.901 422 Q HN 0.597 nan 8.270 nan 0.000 0.429 423 A N 0.813 123.453 122.820 -0.301 0.000 1.903 423 A HA -0.116 4.168 4.320 -0.059 0.000 0.213 423 A C 1.835 179.246 177.584 -0.289 0.000 1.185 423 A CA 1.283 53.139 52.037 -0.301 0.000 0.628 423 A CB -0.267 18.519 19.000 -0.356 0.000 0.830 423 A HN 0.230 nan 8.150 nan 0.000 0.446 424 N N -0.470 117.999 118.700 -0.385 0.000 2.290 424 N HA -0.049 4.655 4.740 -0.059 0.000 0.179 424 N C 0.088 175.318 175.510 -0.466 0.000 1.016 424 N CA 0.804 53.589 53.050 -0.443 0.000 0.871 424 N CB -0.079 38.043 38.487 -0.610 0.000 0.987 424 N HN 0.555 nan 8.380 nan 0.000 0.431 425 H N -0.630 118.325 119.070 -0.192 0.000 2.340 425 H HA 0.269 4.788 4.556 -0.061 0.000 0.233 425 H C -1.820 173.443 175.328 -0.109 0.000 1.435 425 H CA -1.377 54.594 56.048 -0.129 0.000 1.389 425 H CB 1.626 31.322 29.762 -0.109 0.000 1.491 425 H HN 0.246 nan 8.280 nan 0.000 0.518 426 P HA -0.088 nan 4.420 nan 0.000 0.219 426 P C 0.871 178.157 177.300 -0.024 0.000 1.150 426 P CA 0.962 64.032 63.100 -0.050 0.000 0.814 426 P CB 0.527 32.184 31.700 -0.072 0.000 0.787 427 D N -0.906 119.486 120.400 -0.013 0.000 2.339 427 D HA 0.122 4.726 4.640 -0.059 0.000 0.217 427 D C 0.664 176.965 176.300 0.002 0.000 1.050 427 D CA 0.230 54.225 54.000 -0.009 0.000 0.856 427 D CB -0.124 40.667 40.800 -0.014 0.000 0.922 427 D HN 0.066 nan 8.370 nan 0.000 0.518 428 A N 1.017 123.848 122.820 0.017 0.000 3.094 428 A HA 0.471 4.756 4.320 -0.059 0.000 0.288 428 A C 0.801 178.385 177.584 0.000 0.000 1.519 428 A CA -0.413 51.627 52.037 0.005 0.000 1.227 428 A CB -0.896 18.104 19.000 -0.000 0.000 1.175 428 A HN 0.149 nan 8.150 nan 0.000 0.568 429 Q N 0.883 120.684 119.800 0.001 0.000 2.337 429 Q HA 0.438 4.742 4.340 -0.059 0.000 0.270 429 Q C 0.767 176.774 176.000 0.011 0.000 1.002 429 Q CA 0.372 56.181 55.803 0.009 0.000 0.888 429 Q CB -0.205 28.537 28.738 0.007 0.000 1.222 429 Q HN 0.939 nan 8.270 nan 0.000 0.400 430 Q N -0.644 119.175 119.800 0.031 0.000 2.376 430 Q HA -0.210 4.095 4.340 -0.059 0.000 0.187 430 Q C 1.002 177.020 176.000 0.029 0.000 0.603 430 Q CA 1.036 56.861 55.803 0.036 0.000 1.346 430 Q CB -2.281 26.465 28.738 0.015 0.000 1.243 430 Q HN 0.833 nan 8.270 nan 0.000 0.930 431 L N 0.133 121.369 121.223 0.022 0.000 2.093 431 L HA 0.013 4.318 4.340 -0.059 0.000 0.208 431 L C 1.996 178.896 176.870 0.051 0.000 1.085 431 L CA 2.133 56.962 54.840 -0.020 0.000 0.755 431 L CB -0.554 41.448 42.059 -0.095 0.000 0.904 431 L HN 0.288 nan 8.230 nan 0.000 0.435 432 F N 1.807 121.749 119.950 -0.013 0.000 2.051 432 F HA -0.052 4.446 4.527 -0.049 0.000 0.296 432 F C -0.512 175.323 175.800 0.058 0.000 1.122 432 F CA 1.487 59.509 58.000 0.036 0.000 1.201 432 F CB -1.751 37.281 39.000 0.053 0.000 0.978 432 F HN 0.150 nan 8.300 nan 0.000 0.472 433 P HA -0.191 nan 4.420 nan 0.000 0.219 433 P C 1.197 178.448 177.300 -0.081 0.000 1.146 433 P CA 1.816 64.852 63.100 -0.106 0.000 0.808 433 P CB -0.201 31.508 31.700 0.016 0.000 0.779 434 K N -0.287 120.087 120.400 -0.045 0.000 2.057 434 K HA -0.075 4.210 4.320 -0.059 0.000 0.207 434 K C 2.283 178.872 176.600 -0.018 0.000 1.049 434 K CA 1.125 57.391 56.287 -0.034 0.000 0.931 434 K CB -0.567 31.902 32.500 -0.052 0.000 0.714 434 K HN 0.155 nan 8.250 nan 0.000 0.440 435 L N 0.758 121.955 121.223 -0.043 0.000 2.093 435 L HA -0.168 4.136 4.340 -0.059 0.000 0.208 435 L C 2.222 179.174 176.870 0.138 0.000 1.085 435 L CA 0.876 55.746 54.840 0.051 0.000 0.755 435 L CB -0.360 41.714 42.059 0.026 0.000 0.904 435 L HN 0.204 nan 8.230 nan 0.000 0.435 436 L N -0.553 120.617 121.223 -0.089 0.000 2.083 436 L HA -0.242 4.062 4.340 -0.059 0.000 0.209 436 L C 2.642 179.533 176.870 0.035 0.000 1.083 436 L CA 1.024 55.818 54.840 -0.076 0.000 0.752 436 L CB -0.399 41.529 42.059 -0.218 0.000 0.899 436 L HN 0.290 nan 8.230 nan 0.000 0.433 437 Q N 0.238 120.063 119.800 0.043 0.000 2.119 437 Q HA -0.170 4.134 4.340 -0.059 0.000 0.201 437 Q C 2.126 178.221 176.000 0.158 0.000 0.972 437 Q CA 1.417 57.268 55.803 0.080 0.000 0.847 437 Q CB 0.080 28.851 28.738 0.055 0.000 0.903 437 Q HN 0.139 nan 8.270 nan 0.000 0.433 438 K N -0.098 120.441 120.400 0.230 0.000 2.097 438 K HA -0.099 4.186 4.320 -0.059 0.000 0.206 438 K C 2.023 178.866 176.600 0.406 0.000 1.049 438 K CA 1.489 58.010 56.287 0.390 0.000 0.933 438 K CB -0.338 32.465 32.500 0.505 0.000 0.717 438 K HN 0.408 nan 8.250 nan 0.000 0.442 439 M N 0.140 119.934 119.600 0.323 0.000 2.117 439 M HA -0.145 4.300 4.480 -0.059 0.000 0.262 439 M C 2.352 178.711 176.300 0.099 0.000 1.065 439 M CA 1.736 57.122 55.300 0.142 0.000 1.114 439 M CB -0.410 32.215 32.600 0.042 0.000 1.361 439 M HN 0.128 nan 8.290 nan 0.000 0.408 440 A N 0.464 123.349 122.820 0.108 0.000 1.873 440 A HA -0.180 4.104 4.320 -0.059 0.000 0.215 440 A C 1.701 179.348 177.584 0.105 0.000 1.186 440 A CA 1.964 54.052 52.037 0.085 0.000 0.616 440 A CB -0.749 18.294 19.000 0.073 0.000 0.823 440 A HN 0.383 nan 8.150 nan 0.000 0.442 441 D N 0.181 120.676 120.400 0.159 0.000 2.123 441 D HA -0.155 4.449 4.640 -0.059 0.000 0.196 441 D C 1.904 178.280 176.300 0.127 0.000 0.992 441 D CA 1.153 55.273 54.000 0.200 0.000 0.833 441 D CB -0.438 40.574 40.800 0.354 0.000 0.954 441 D HN 0.446 nan 8.370 nan 0.000 0.455 442 L N 0.207 121.475 121.223 0.074 0.000 2.046 442 L HA -0.148 4.157 4.340 -0.059 0.000 0.208 442 L C 2.639 179.508 176.870 -0.002 0.000 1.077 442 L CA 1.020 55.803 54.840 -0.095 0.000 0.747 442 L CB -0.259 41.728 42.059 -0.120 0.000 0.896 442 L HN -0.034 nan 8.230 nan 0.000 0.432 443 R N -0.222 120.299 120.500 0.034 0.000 2.103 443 R HA -0.275 4.029 4.340 -0.059 0.000 0.242 443 R C 2.353 178.697 176.300 0.073 0.000 1.142 443 R CA 1.984 58.117 56.100 0.056 0.000 0.960 443 R CB -0.115 30.215 30.300 0.051 0.000 0.858 443 R HN 0.232 nan 8.270 nan 0.000 0.439 444 Q N 0.270 120.111 119.800 0.068 0.000 2.123 444 Q HA -0.100 4.204 4.340 -0.059 0.000 0.199 444 Q C 1.863 177.906 176.000 0.071 0.000 0.966 444 Q CA 1.216 57.061 55.803 0.070 0.000 0.845 444 Q CB -0.210 28.570 28.738 0.069 0.000 0.907 444 Q HN 0.383 nan 8.270 nan 0.000 0.439 445 L N -0.737 120.519 121.223 0.055 0.000 2.141 445 L HA -0.060 4.244 4.340 -0.059 0.000 0.209 445 L C 1.895 178.842 176.870 0.128 0.000 1.094 445 L CA 1.188 56.046 54.840 0.031 0.000 0.763 445 L CB -0.283 41.717 42.059 -0.098 0.000 0.908 445 L HN 0.119 nan 8.230 nan 0.000 0.437 446 V N -1.068 118.965 119.914 0.197 0.000 2.453 446 V HA -0.235 3.849 4.120 -0.059 0.000 0.247 446 V C 2.432 178.668 176.094 0.236 0.000 1.048 446 V CA 2.015 64.496 62.300 0.301 0.000 1.049 446 V CB -0.820 31.138 31.823 0.225 0.000 0.672 446 V HN 0.504 nan 8.190 nan 0.000 0.457 447 T N 0.036 114.683 114.554 0.154 0.000 2.684 447 T HA -0.247 4.067 4.350 -0.059 0.000 0.267 447 T C 1.800 176.552 174.700 0.087 0.000 1.036 447 T CA 1.982 64.151 62.100 0.116 0.000 1.148 447 T CB -0.259 68.660 68.868 0.086 0.000 0.863 447 T HN 0.605 nan 8.240 nan 0.000 0.436 448 E N -0.200 120.048 120.200 0.080 0.000 2.110 448 E HA -0.178 4.136 4.350 -0.059 0.000 0.193 448 E C 2.088 178.712 176.600 0.040 0.000 0.988 448 E CA 1.188 57.615 56.400 0.045 0.000 0.804 448 E CB -0.188 29.535 29.700 0.037 0.000 0.745 448 E HN 0.608 nan 8.360 nan 0.000 0.458 449 H N 0.465 119.543 119.070 0.012 0.000 2.353 449 H HA -0.010 4.511 4.556 -0.059 0.000 0.300 449 H C 1.907 177.177 175.328 -0.096 0.000 1.090 449 H CA 1.764 57.813 56.048 0.001 0.000 1.327 449 H CB -0.113 29.741 29.762 0.153 0.000 1.383 449 H HN 0.149 nan 8.280 nan 0.000 0.508 450 A N 0.280 123.051 122.820 -0.081 0.000 1.972 450 A HA -0.216 4.068 4.320 -0.059 0.000 0.219 450 A C 2.274 179.699 177.584 -0.266 0.000 1.169 450 A CA 1.769 53.657 52.037 -0.249 0.000 0.635 450 A CB -0.501 18.573 19.000 0.123 0.000 0.810 450 A HN 0.661 nan 8.150 nan 0.000 0.446 451 Q N -1.004 118.708 119.800 -0.147 0.000 2.079 451 Q HA -0.067 4.238 4.340 -0.059 0.000 0.200 451 Q C 2.209 178.097 176.000 -0.186 0.000 0.974 451 Q CA 1.558 57.284 55.803 -0.127 0.000 0.840 451 Q CB -0.259 28.438 28.738 -0.068 0.000 0.898 451 Q HN 0.702 nan 8.270 nan 0.000 0.430 452 M N -0.378 119.086 119.600 -0.227 0.000 2.080 452 M HA -0.185 4.259 4.480 -0.059 0.000 0.260 452 M C 2.087 178.188 176.300 -0.332 0.000 1.068 452 M CA 1.157 56.300 55.300 -0.261 0.000 1.109 452 M CB -0.213 32.240 32.600 -0.245 0.000 1.342 452 M HN 0.288 nan 8.290 nan 0.000 0.405 453 M N -0.076 119.242 119.600 -0.470 0.000 2.159 453 M HA -0.199 4.245 4.480 -0.059 0.000 0.263 453 M C 1.987 178.108 176.300 -0.297 0.000 1.063 453 M CA 1.840 56.860 55.300 -0.466 0.000 1.110 453 M CB -1.260 30.793 32.600 -0.911 0.000 1.374 453 M HN 0.355 nan 8.290 nan 0.000 0.411 454 Q N -0.784 118.857 119.800 -0.264 0.000 2.119 454 Q HA -0.108 4.196 4.340 -0.059 0.000 0.201 454 Q C 2.256 178.180 176.000 -0.128 0.000 0.972 454 Q CA 1.120 56.834 55.803 -0.149 0.000 0.847 454 Q CB -0.044 28.628 28.738 -0.109 0.000 0.903 454 Q HN 0.431 nan 8.270 nan 0.000 0.433 455 R N 0.347 120.752 120.500 -0.157 0.000 2.080 455 R HA -0.137 4.167 4.340 -0.059 0.000 0.236 455 R C 2.226 178.421 176.300 -0.175 0.000 1.137 455 R CA 1.413 57.420 56.100 -0.154 0.000 0.943 455 R CB -0.297 29.900 30.300 -0.172 0.000 0.846 455 R HN 0.250 nan 8.270 nan 0.000 0.431 456 I N 0.978 121.410 120.570 -0.231 0.000 2.118 456 I HA -0.382 3.752 4.170 -0.059 0.000 0.241 456 I C 2.643 178.689 176.117 -0.118 0.000 1.070 456 I CA 1.503 62.651 61.300 -0.253 0.000 1.327 456 I CB -0.366 37.423 38.000 -0.352 0.000 1.034 456 I HN 0.222 nan 8.210 nan 0.000 0.405 457 K N 1.396 121.755 120.400 -0.069 0.000 2.074 457 K HA -0.291 3.994 4.320 -0.059 0.000 0.209 457 K C 2.185 178.772 176.600 -0.021 0.000 1.048 457 K CA 2.002 58.283 56.287 -0.010 0.000 0.926 457 K CB -0.068 32.432 32.500 -0.000 0.000 0.713 457 K HN 0.170 nan 8.250 nan 0.000 0.444 458 K N -0.177 120.193 120.400 -0.049 0.000 2.116 458 K HA -0.068 4.216 4.320 -0.059 0.000 0.203 458 K C 1.836 178.407 176.600 -0.048 0.000 1.052 458 K CA 1.765 58.025 56.287 -0.044 0.000 0.952 458 K CB 0.084 32.553 32.500 -0.052 0.000 0.729 458 K HN 0.332 nan 8.250 nan 0.000 0.446 459 T N -2.404 112.106 114.554 -0.074 0.000 2.990 459 T HA 0.165 4.480 4.350 -0.059 0.000 0.249 459 T C 0.326 174.983 174.700 -0.071 0.000 1.039 459 T CA -0.291 61.762 62.100 -0.078 0.000 1.036 459 T CB 0.245 69.048 68.868 -0.107 0.000 0.994 459 T HN -0.042 nan 8.240 nan 0.000 0.489 460 E N 3.061 123.217 120.200 -0.073 0.000 2.282 460 E HA 0.199 4.514 4.350 -0.059 0.000 0.247 460 E C 0.962 177.577 176.600 0.025 0.000 1.113 460 E CA -0.019 56.364 56.400 -0.029 0.000 1.095 460 E CB 0.799 30.471 29.700 -0.047 0.000 1.328 460 E HN 0.677 nan 8.360 nan 0.000 0.463 461 T N -2.696 111.870 114.554 0.020 0.000 3.035 461 T HA -0.089 4.225 4.350 -0.059 0.000 0.268 461 T C 1.553 176.286 174.700 0.054 0.000 1.109 461 T CA 1.221 63.341 62.100 0.033 0.000 1.119 461 T CB 0.100 68.978 68.868 0.017 0.000 0.900 461 T HN 0.329 nan 8.240 nan 0.000 0.503 462 E N 0.977 121.211 120.200 0.057 0.000 2.478 462 E HA 0.163 4.478 4.350 -0.059 0.000 0.194 462 E C 1.087 177.763 176.600 0.128 0.000 1.045 462 E CA 0.327 56.770 56.400 0.072 0.000 0.868 462 E CB -0.720 29.007 29.700 0.044 0.000 0.885 462 E HN 0.625 nan 8.360 nan 0.000 0.505 463 T N 1.371 116.019 114.554 0.156 0.000 2.729 463 T HA 0.364 4.678 4.350 -0.059 0.000 0.296 463 T C 0.163 175.070 174.700 0.345 0.000 0.928 463 T CA 0.062 62.324 62.100 0.269 0.000 1.045 463 T CB 1.223 70.255 68.868 0.273 0.000 0.902 463 T HN 0.261 nan 8.240 nan 0.000 0.500 464 S N 2.820 118.806 115.700 0.476 0.000 2.565 464 S HA 0.516 4.951 4.470 -0.059 0.000 0.276 464 S C -0.527 174.253 174.600 0.300 0.000 1.326 464 S CA -0.804 57.556 58.200 0.267 0.000 1.045 464 S CB 0.169 63.379 63.200 0.017 0.000 0.918 464 S HN 0.536 nan 8.310 nan 0.000 0.505 465 L N 5.834 127.164 121.223 0.179 0.000 2.376 465 L HA 0.424 4.729 4.340 -0.059 0.000 0.275 465 L C -0.248 176.693 176.870 0.117 0.000 0.987 465 L CA -0.448 54.501 54.840 0.181 0.000 0.828 465 L CB 1.550 43.743 42.059 0.224 0.000 1.249 465 L HN 0.830 nan 8.230 nan 0.000 0.409 466 H N 6.350 125.429 119.070 0.016 0.000 3.094 466 H HA 0.037 4.558 4.556 -0.059 0.000 0.320 466 H C -1.853 173.487 175.328 0.019 0.000 1.000 466 H CA -0.404 55.640 56.048 -0.008 0.000 1.413 466 H CB 1.296 31.046 29.762 -0.021 0.000 1.405 466 H HN 0.528 nan 8.280 nan 0.000 0.586 467 P HA -0.196 nan 4.420 nan 0.000 0.216 467 P C 1.862 179.252 177.300 0.149 0.000 1.153 467 P CA 0.745 63.859 63.100 0.025 0.000 0.858 467 P CB 0.167 31.820 31.700 -0.079 0.000 0.789 468 L N -1.241 120.186 121.223 0.339 0.000 2.042 468 L HA -0.181 4.124 4.340 -0.059 0.000 0.210 468 L C 2.047 178.971 176.870 0.090 0.000 1.076 468 L CA 1.945 56.894 54.840 0.182 0.000 0.749 468 L CB -1.334 40.794 42.059 0.114 0.000 0.893 468 L HN -0.140 nan 8.230 nan 0.000 0.432 469 L N -0.770 120.541 121.223 0.146 0.000 2.056 469 L HA -0.184 4.120 4.340 -0.059 0.000 0.207 469 L C 2.601 179.568 176.870 0.161 0.000 1.078 469 L CA 1.576 56.493 54.840 0.129 0.000 0.749 469 L CB -1.254 40.954 42.059 0.249 0.000 0.901 469 L HN 0.412 nan 8.230 nan 0.000 0.433 470 Q N -0.763 119.139 119.800 0.171 0.000 2.112 470 Q HA -0.222 4.083 4.340 -0.059 0.000 0.206 470 Q C 2.049 178.096 176.000 0.078 0.000 0.987 470 Q CA 1.508 57.396 55.803 0.143 0.000 0.858 470 Q CB -0.060 28.739 28.738 0.101 0.000 0.905 470 Q HN 0.485 nan 8.270 nan 0.000 0.420 471 E N 0.342 120.563 120.200 0.034 0.000 2.106 471 E HA -0.128 4.187 4.350 -0.059 0.000 0.192 471 E C 2.016 178.566 176.600 -0.084 0.000 0.984 471 E CA 0.742 57.135 56.400 -0.012 0.000 0.806 471 E CB -0.064 29.631 29.700 -0.008 0.000 0.750 471 E HN 0.440 nan 8.360 nan 0.000 0.458 472 I N 0.151 120.627 120.570 -0.157 0.000 2.142 472 I HA -0.289 3.846 4.170 -0.059 0.000 0.240 472 I C 2.046 177.954 176.117 -0.349 0.000 1.078 472 I CA 1.276 62.375 61.300 -0.335 0.000 1.343 472 I CB -0.277 37.440 38.000 -0.472 0.000 1.046 472 I HN 0.058 nan 8.210 nan 0.000 0.405 473 Y N 0.732 120.998 120.300 -0.056 0.000 2.519 473 Y HA 0.045 4.560 4.550 -0.059 0.000 0.287 473 Y C 1.306 177.182 175.900 -0.039 0.000 1.128 473 Y CA 0.024 58.089 58.100 -0.058 0.000 1.282 473 Y CB -0.462 37.971 38.460 -0.044 0.000 1.027 473 Y HN 0.025 nan 8.280 nan 0.000 0.551 474 K N 1.624 122.076 120.400 0.086 0.000 2.484 474 K HA -0.111 4.173 4.320 -0.059 0.000 0.280 474 K C -0.162 176.461 176.600 0.039 0.000 1.013 474 K CA 0.960 57.279 56.287 0.054 0.000 1.029 474 K CB 0.082 32.601 32.500 0.031 0.000 0.902 474 K HN 0.326 nan 8.250 nan 0.000 0.481 475 D N 1.041 121.477 120.400 0.061 0.000 2.748 475 D HA -0.200 4.404 4.640 -0.059 0.000 0.189 475 D C 0.141 176.512 176.300 0.118 0.000 0.982 475 D CA 1.292 55.343 54.000 0.085 0.000 1.017 475 D CB -1.063 39.799 40.800 0.104 0.000 1.076 475 D HN 0.516 nan 8.370 nan 0.000 0.446 476 M N 0.000 119.668 119.600 0.114 0.000 2.572 476 M HA 0.000 4.444 4.480 -0.059 0.000 0.227 476 M CA 0.000 55.385 55.300 0.142 0.000 0.988 476 M CB 0.000 32.700 32.600 0.167 0.000 1.302 476 M HN 0.000 nan 8.290 nan 0.000 0.411