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 2zk3_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETXXXXH PLLQEIY 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 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.599 176.600 -0.002 0.000 1.382 207 E CA 0.000 56.400 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N 0.798 116.495 115.700 -0.006 0.000 2.559 208 S HA -0.106 4.364 4.470 0.000 0.000 0.250 208 S C 1.356 175.954 174.600 -0.003 0.000 0.977 208 S CA 1.514 59.710 58.200 -0.008 0.000 0.958 208 S CB -0.395 62.799 63.200 -0.011 0.000 0.751 208 S HN 0.439 nan 8.310 nan 0.000 0.534 209 A N 1.228 124.048 122.820 0.001 0.000 1.864 209 A HA 0.122 4.442 4.320 0.000 0.000 0.213 209 A C 1.773 179.362 177.584 0.008 0.000 1.266 209 A CA 1.113 53.153 52.037 0.004 0.000 0.612 209 A CB -1.033 17.969 19.000 0.003 0.000 0.940 209 A HN 0.496 nan 8.150 nan 0.000 0.463 210 D N -0.028 120.377 120.400 0.008 0.000 2.133 210 D HA -0.159 4.481 4.640 0.000 0.000 0.195 210 D C 1.698 178.012 176.300 0.023 0.000 0.997 210 D CA 1.058 55.066 54.000 0.013 0.000 0.840 210 D CB -0.222 40.585 40.800 0.012 0.000 0.947 210 D HN 0.199 nan 8.370 nan 0.000 0.452 211 L N 0.328 121.562 121.223 0.018 0.000 2.043 211 L HA -0.128 4.212 4.340 0.000 0.000 0.212 211 L C 2.153 179.041 176.870 0.030 0.000 1.075 211 L CA 1.643 56.495 54.840 0.022 0.000 0.752 211 L CB -0.528 41.533 42.059 0.004 0.000 0.891 211 L HN 0.033 nan 8.230 nan 0.000 0.432 212 R N -1.586 118.927 120.500 0.023 0.000 2.240 212 R HA 0.065 4.405 4.340 0.000 0.000 0.203 212 R C 2.095 178.423 176.300 0.047 0.000 1.011 212 R CA 0.711 56.828 56.100 0.027 0.000 1.007 212 R CB -0.116 30.192 30.300 0.014 0.000 0.911 212 R HN 0.361 nan 8.270 nan 0.000 0.468 213 A N 1.074 123.922 122.820 0.045 0.000 1.855 213 A HA -0.099 4.221 4.320 0.000 0.000 0.213 213 A C 1.932 179.570 177.584 0.090 0.000 1.195 213 A CA 0.624 52.693 52.037 0.054 0.000 0.610 213 A CB -0.355 18.662 19.000 0.027 0.000 0.837 213 A HN 0.228 nan 8.150 nan 0.000 0.444 214 L N 0.043 121.317 121.223 0.086 0.000 2.131 214 L HA -0.012 4.328 4.340 0.000 0.000 0.210 214 L C 2.429 179.402 176.870 0.172 0.000 1.092 214 L CA 2.037 56.955 54.840 0.131 0.000 0.759 214 L CB -0.861 41.258 42.059 0.100 0.000 0.903 214 L HN 0.331 nan 8.230 nan 0.000 0.435 215 A N -0.238 122.661 122.820 0.131 0.000 1.898 215 A HA -0.225 4.095 4.320 0.000 0.000 0.216 215 A C 2.361 180.051 177.584 0.177 0.000 1.181 215 A CA 1.817 53.934 52.037 0.132 0.000 0.620 215 A CB -0.573 18.474 19.000 0.078 0.000 0.819 215 A HN 0.458 nan 8.150 nan 0.000 0.442 216 K N -0.462 120.043 120.400 0.175 0.000 2.057 216 K HA -0.172 4.148 4.320 0.000 0.000 0.206 216 K C 1.947 178.714 176.600 0.279 0.000 1.050 216 K CA 1.904 58.325 56.287 0.224 0.000 0.935 216 K CB -0.669 31.932 32.500 0.168 0.000 0.715 216 K HN 0.712 nan 8.250 nan 0.000 0.439 217 H N 0.335 119.488 119.070 0.139 0.000 2.290 217 H HA -0.132 4.424 4.556 0.001 0.000 0.298 217 H C 1.882 177.309 175.328 0.166 0.000 1.087 217 H CA 2.196 58.317 56.048 0.121 0.000 1.291 217 H CB -0.042 29.770 29.762 0.083 0.000 1.369 217 H HN 0.166 nan 8.280 nan 0.000 0.492 218 L N -0.214 121.102 121.223 0.156 0.000 2.012 218 L HA -0.259 4.081 4.340 0.000 0.000 0.210 218 L C 2.708 179.752 176.870 0.290 0.000 1.073 218 L CA 1.617 56.575 54.840 0.196 0.000 0.748 218 L CB -0.825 41.397 42.059 0.271 0.000 0.891 218 L HN 0.333 nan 8.230 nan 0.000 0.431 219 Y N 1.434 121.816 120.300 0.137 0.000 2.070 219 Y HA -0.312 4.238 4.550 -0.000 0.000 0.280 219 Y C 2.385 178.394 175.900 0.181 0.000 1.148 219 Y CA 1.816 59.988 58.100 0.120 0.000 1.125 219 Y CB -0.493 38.011 38.460 0.072 0.000 0.975 219 Y HN 0.219 nan 8.280 nan 0.000 0.492 220 D N -0.897 119.502 120.400 -0.002 0.000 2.182 220 D HA -0.190 4.450 4.640 0.000 0.000 0.201 220 D C 2.417 178.675 176.300 -0.070 0.000 0.986 220 D CA 1.558 55.508 54.000 -0.084 0.000 0.847 220 D CB -0.438 40.395 40.800 0.056 0.000 0.942 220 D HN 0.390 nan 8.370 nan 0.000 0.467 221 S N -0.819 114.869 115.700 -0.020 0.000 2.362 221 S HA -0.174 4.296 4.470 0.000 0.000 0.221 221 S C 2.068 176.766 174.600 0.163 0.000 1.032 221 S CA 0.462 58.672 58.200 0.016 0.000 0.973 221 S CB -0.435 62.715 63.200 -0.083 0.000 0.849 221 S HN 0.333 nan 8.310 nan 0.000 0.465 222 Y N 1.657 122.033 120.300 0.126 0.000 2.207 222 Y HA -0.068 4.482 4.550 0.000 0.000 0.287 222 Y C 1.874 177.783 175.900 0.014 0.000 1.156 222 Y CA 1.527 59.659 58.100 0.054 0.000 1.182 222 Y CB -0.338 38.111 38.460 -0.019 0.000 0.979 222 Y HN 0.251 nan 8.280 nan 0.000 0.521 223 I N 0.979 121.563 120.570 0.024 0.000 2.315 223 I HA -0.230 3.940 4.170 0.000 0.000 0.248 223 I C 1.708 177.743 176.117 -0.138 0.000 1.117 223 I CA 1.450 62.681 61.300 -0.115 0.000 1.404 223 I CB -1.021 36.838 38.000 -0.235 0.000 1.071 223 I HN 0.258 nan 8.210 nan 0.000 0.419 224 K N 0.048 120.375 120.400 -0.121 0.000 2.546 224 K HA 0.104 4.424 4.320 0.000 0.000 0.198 224 K C 1.140 177.620 176.600 -0.199 0.000 1.028 224 K CA 0.088 56.300 56.287 -0.126 0.000 1.150 224 K CB 0.293 32.743 32.500 -0.084 0.000 0.876 224 K HN 0.150 nan 8.250 nan 0.000 0.508 225 S N -0.552 114.943 115.700 -0.342 0.000 2.648 225 S HA 0.207 4.677 4.470 0.000 0.000 0.270 225 S C -0.369 173.708 174.600 -0.872 0.000 1.082 225 S CA -0.398 57.438 58.200 -0.606 0.000 1.116 225 S CB 0.458 63.201 63.200 -0.762 0.000 1.040 225 S HN 0.065 nan 8.310 nan 0.000 0.572 226 F N 2.462 122.225 119.950 -0.312 0.000 2.403 226 F HA 0.476 5.003 4.527 -0.000 0.000 0.355 226 F C -1.985 173.665 175.800 -0.250 0.000 1.119 226 F CA -2.349 55.446 58.000 -0.341 0.000 1.007 226 F CB 0.968 39.606 39.000 -0.604 0.000 1.194 226 F HN -0.095 nan 8.300 nan 0.000 0.443 227 P HA -0.178 nan 4.420 nan 0.000 0.210 227 P C 0.148 177.448 177.300 -0.000 0.000 1.189 227 P CA 0.885 63.972 63.100 -0.022 0.000 0.920 227 P CB 0.275 31.969 31.700 -0.010 0.000 0.782 228 L N 1.093 122.326 121.223 0.015 0.000 2.295 228 L HA 0.211 4.551 4.340 0.000 0.000 0.288 228 L C 0.545 177.423 176.870 0.014 0.000 1.079 228 L CA -0.189 54.664 54.840 0.023 0.000 0.830 228 L CB -0.718 41.358 42.059 0.029 0.000 1.200 228 L HN 0.050 nan 8.230 nan 0.000 0.438 229 T N 0.843 115.417 114.554 0.034 0.000 2.754 229 T HA 0.214 4.564 4.350 0.000 0.000 0.286 229 T C 1.099 175.864 174.700 0.108 0.000 0.997 229 T CA -0.140 62.005 62.100 0.075 0.000 0.982 229 T CB 0.978 69.928 68.868 0.137 0.000 1.027 229 T HN 0.517 nan 8.240 nan 0.000 0.529 230 K N 0.602 121.106 120.400 0.174 0.000 2.062 230 K HA 0.164 4.484 4.320 0.000 0.000 0.205 230 K C 2.366 179.036 176.600 0.117 0.000 1.051 230 K CA 1.580 57.953 56.287 0.143 0.000 0.941 230 K CB -1.133 31.468 32.500 0.168 0.000 0.719 230 K HN 0.703 nan 8.250 nan 0.000 0.440 231 A N 1.215 124.116 122.820 0.134 0.000 1.858 231 A HA -0.193 4.127 4.320 0.000 0.000 0.216 231 A C 1.959 179.594 177.584 0.084 0.000 1.190 231 A CA 1.972 54.072 52.037 0.105 0.000 0.617 231 A CB -0.570 18.503 19.000 0.121 0.000 0.827 231 A HN 0.382 nan 8.150 nan 0.000 0.443 232 K N -0.518 119.934 120.400 0.086 0.000 1.971 232 K HA -0.149 4.171 4.320 0.000 0.000 0.221 232 K C 2.346 178.985 176.600 0.064 0.000 1.050 232 K CA 1.359 57.687 56.287 0.068 0.000 0.967 232 K CB -0.565 31.973 32.500 0.063 0.000 0.733 232 K HN 0.409 nan 8.250 nan 0.000 0.445 233 A N 1.886 124.747 122.820 0.068 0.000 1.954 233 A HA -0.281 4.039 4.320 0.000 0.000 0.222 233 A C 2.124 179.750 177.584 0.070 0.000 1.199 233 A CA 1.835 53.915 52.037 0.072 0.000 0.657 233 A CB -0.559 18.485 19.000 0.073 0.000 0.823 233 A HN 0.204 nan 8.150 nan 0.000 0.463 234 R N -0.758 119.782 120.500 0.067 0.000 2.070 234 R HA -0.085 4.255 4.340 0.000 0.000 0.232 234 R C 2.597 178.923 176.300 0.043 0.000 1.138 234 R CA 1.571 57.705 56.100 0.057 0.000 0.936 234 R CB -1.517 28.815 30.300 0.054 0.000 0.839 234 R HN 0.555 nan 8.270 nan 0.000 0.429 235 A N 1.454 124.299 122.820 0.042 0.000 1.881 235 A HA -0.236 4.084 4.320 0.000 0.000 0.219 235 A C 2.356 179.954 177.584 0.022 0.000 1.215 235 A CA 1.949 54.004 52.037 0.031 0.000 0.648 235 A CB -0.874 18.147 19.000 0.035 0.000 0.832 235 A HN 0.252 nan 8.150 nan 0.000 0.455 236 I N -0.639 119.949 120.570 0.030 0.000 2.053 236 I HA -0.356 3.814 4.170 0.000 0.000 0.227 236 I C 2.395 178.511 176.117 -0.002 0.000 1.017 236 I CA 1.881 63.194 61.300 0.022 0.000 1.315 236 I CB -0.658 37.368 38.000 0.044 0.000 1.036 236 I HN 0.395 nan 8.210 nan 0.000 0.386 237 L N 0.092 121.319 121.223 0.007 0.000 2.223 237 L HA -0.420 3.920 4.340 0.000 0.000 0.230 237 L C 2.719 179.546 176.870 -0.072 0.000 1.110 237 L CA 2.469 57.286 54.840 -0.037 0.000 0.834 237 L CB -1.452 40.626 42.059 0.031 0.000 0.915 237 L HN 0.638 nan 8.230 nan 0.000 0.450 238 T N -3.174 111.361 114.554 -0.032 0.000 2.737 238 T HA 0.063 4.413 4.350 0.000 0.000 0.265 238 T C 1.494 176.169 174.700 -0.042 0.000 1.038 238 T CA 2.073 64.154 62.100 -0.033 0.000 1.144 238 T CB 0.383 69.244 68.868 -0.011 0.000 0.866 238 T HN 0.653 nan 8.240 nan 0.000 0.434 239 G N 0.859 109.640 108.800 -0.032 0.000 2.797 239 G HA2 -0.098 3.862 3.960 0.000 0.000 0.195 239 G HA3 -0.098 3.862 3.960 0.000 0.000 0.195 239 G C 0.055 174.947 174.900 -0.013 0.000 1.026 239 G CA -0.106 44.976 45.100 -0.029 0.000 0.759 239 G HN 0.682 nan 8.290 nan 0.000 0.475 240 K N 2.090 122.486 120.400 -0.007 0.000 2.584 240 K HA 0.201 4.521 4.320 0.000 0.000 0.277 240 K C 1.141 177.744 176.600 0.006 0.000 0.960 240 K CA 1.056 57.344 56.287 0.001 0.000 0.975 240 K CB -0.076 32.427 32.500 0.006 0.000 0.885 240 K HN 0.760 nan 8.250 nan 0.000 0.515 241 T N 0.047 114.606 114.554 0.009 0.000 2.341 241 T HA -0.128 4.222 4.350 0.000 0.000 0.216 241 T C 0.423 175.133 174.700 0.017 0.000 1.109 241 T CA 0.884 62.991 62.100 0.012 0.000 1.555 241 T CB -0.386 68.490 68.868 0.013 0.000 1.075 241 T HN 0.703 nan 8.240 nan 0.000 0.466 242 T N 1.061 115.625 114.554 0.016 0.000 3.285 242 T HA 0.114 4.464 4.350 0.000 0.000 0.263 242 T C 0.546 175.258 174.700 0.020 0.000 0.836 242 T CA 0.055 62.168 62.100 0.021 0.000 0.849 242 T CB -0.114 68.769 68.868 0.025 0.000 1.252 242 T HN 0.767 nan 8.240 nan 0.000 0.617 243 D N 2.347 122.756 120.400 0.016 0.000 3.012 243 D HA -0.157 4.483 4.640 0.000 0.000 0.222 243 D C -0.201 176.111 176.300 0.019 0.000 1.167 243 D CA 1.374 55.383 54.000 0.015 0.000 0.854 243 D CB -0.598 40.211 40.800 0.015 0.000 1.107 243 D HN 0.723 nan 8.370 nan 0.000 0.421 244 K N -0.425 119.989 120.400 0.024 0.000 3.088 244 K HA 0.408 4.728 4.320 0.000 0.000 0.193 244 K C -0.212 176.411 176.600 0.039 0.000 1.176 244 K CA -0.711 55.595 56.287 0.033 0.000 0.907 244 K CB 0.779 33.302 32.500 0.038 0.000 1.139 244 K HN -0.153 nan 8.250 nan 0.000 0.597 245 S N 2.732 118.449 115.700 0.028 0.000 2.558 245 S HA -0.025 4.445 4.470 0.000 0.000 0.297 245 S C -1.881 172.755 174.600 0.059 0.000 1.283 245 S CA -0.165 58.049 58.200 0.023 0.000 1.044 245 S CB -0.289 62.913 63.200 0.003 0.000 0.789 245 S HN 0.409 nan 8.310 nan 0.000 0.500 246 P HA 0.315 nan 4.420 nan 0.000 0.281 246 P C -0.710 176.685 177.300 0.158 0.000 1.249 246 P CA -0.657 62.519 63.100 0.127 0.000 0.810 246 P CB 0.389 32.167 31.700 0.130 0.000 1.008 247 F N 2.777 122.784 119.950 0.095 0.000 2.466 247 F HA 0.156 4.683 4.527 -0.000 0.000 0.363 247 F C -0.141 175.745 175.800 0.142 0.000 1.109 247 F CA -0.308 57.754 58.000 0.103 0.000 1.161 247 F CB 0.147 39.201 39.000 0.089 0.000 1.117 247 F HN -0.055 nan 8.300 nan 0.000 0.539 248 V N 8.691 128.384 119.914 -0.368 0.000 2.381 248 V HA -0.005 4.115 4.120 0.000 0.000 0.257 248 V C 0.330 176.333 176.094 -0.151 0.000 1.057 248 V CA -0.128 62.121 62.300 -0.085 0.000 1.013 248 V CB -0.534 31.312 31.823 0.038 0.000 1.069 248 V HN 0.471 nan 8.190 nan 0.000 0.484 249 I N 6.757 127.284 120.570 -0.071 0.000 2.347 249 I HA 0.152 4.322 4.170 0.000 0.000 0.294 249 I C 0.767 176.709 176.117 -0.292 0.000 1.090 249 I CA 0.294 61.434 61.300 -0.267 0.000 1.314 249 I CB 0.165 38.025 38.000 -0.233 0.000 1.423 249 I HN 0.706 nan 8.210 nan 0.000 0.503 250 Y N 2.764 122.859 120.300 -0.340 0.000 2.430 250 Y HA 0.478 5.028 4.550 -0.000 0.000 0.254 250 Y C -0.007 175.729 175.900 -0.273 0.000 1.088 250 Y CA -0.735 57.227 58.100 -0.230 0.000 1.267 250 Y CB 0.032 38.437 38.460 -0.091 0.000 1.204 250 Y HN 0.521 nan 8.280 nan 0.000 0.515 251 D N -2.400 117.531 120.400 -0.783 0.000 2.851 251 D HA 0.132 4.772 4.640 0.000 0.000 0.339 251 D C 0.802 176.845 176.300 -0.428 0.000 1.347 251 D CA -0.668 53.111 54.000 -0.369 0.000 0.888 251 D CB 0.186 40.974 40.800 -0.020 0.000 1.431 251 D HN -0.174 nan 8.370 nan 0.000 0.509 252 M N 0.143 119.760 119.600 0.028 0.000 2.163 252 M HA -0.131 4.349 4.480 0.000 0.000 0.258 252 M C 1.686 177.946 176.300 -0.067 0.000 1.071 252 M CA 2.143 57.472 55.300 0.047 0.000 1.093 252 M CB -1.823 30.837 32.600 0.100 0.000 1.285 252 M HN 0.655 nan 8.290 nan 0.000 0.420 253 N N 0.066 118.716 118.700 -0.083 0.000 2.272 253 N HA -0.104 4.636 4.740 0.000 0.000 0.185 253 N C 1.525 176.970 175.510 -0.108 0.000 1.014 253 N CA 1.556 54.566 53.050 -0.067 0.000 0.870 253 N CB 0.081 38.547 38.487 -0.035 0.000 0.975 253 N HN 0.251 nan 8.380 nan 0.000 0.433 254 S N -0.161 115.353 115.700 -0.309 0.000 2.357 254 S HA -0.061 4.409 4.470 0.000 0.000 0.221 254 S C 1.691 176.277 174.600 -0.024 0.000 1.031 254 S CA 0.576 58.584 58.200 -0.319 0.000 0.982 254 S CB -0.392 62.252 63.200 -0.928 0.000 0.853 254 S HN 0.317 nan 8.310 nan 0.000 0.458 255 L N 1.413 122.542 121.223 -0.156 0.000 1.989 255 L HA -0.069 4.271 4.340 0.000 0.000 0.211 255 L C 2.293 179.218 176.870 0.091 0.000 1.071 255 L CA 1.804 56.642 54.840 -0.002 0.000 0.749 255 L CB -0.705 41.353 42.059 -0.003 0.000 0.890 255 L HN 0.175 nan 8.230 nan 0.000 0.431 256 M N -0.945 118.677 119.600 0.036 0.000 2.151 256 M HA -0.326 4.154 4.480 0.000 0.000 0.256 256 M C 2.368 178.670 176.300 0.004 0.000 1.072 256 M CA 2.572 57.885 55.300 0.021 0.000 1.090 256 M CB -0.657 31.947 32.600 0.007 0.000 1.294 256 M HN 0.475 nan 8.290 nan 0.000 0.415 257 M N -1.237 118.380 119.600 0.028 0.000 2.175 257 M HA -0.062 4.418 4.480 0.000 0.000 0.264 257 M C 1.942 178.136 176.300 -0.177 0.000 1.063 257 M CA 1.915 57.206 55.300 -0.015 0.000 1.119 257 M CB -0.683 31.994 32.600 0.128 0.000 1.377 257 M HN 0.373 nan 8.290 nan 0.000 0.415 258 G N 0.453 109.223 108.800 -0.051 0.000 2.529 258 G HA2 -0.294 3.666 3.960 0.000 0.000 0.219 258 G HA3 -0.294 3.666 3.960 0.000 0.000 0.219 258 G C 1.178 176.080 174.900 0.004 0.000 1.177 258 G CA 1.387 46.431 45.100 -0.094 0.000 0.773 258 G HN 0.612 nan 8.290 nan 0.000 0.573 259 E N 1.055 121.218 120.200 -0.062 0.000 2.068 259 E HA -0.186 4.164 4.350 0.000 0.000 0.207 259 E C 0.876 177.157 176.600 -0.531 0.000 1.032 259 E CA 1.395 57.375 56.400 -0.700 0.000 0.839 259 E CB -0.249 29.151 29.700 -0.498 0.000 0.758 259 E HN 0.753 nan 8.360 nan 0.000 0.457 260 D N -0.632 119.571 120.400 -0.329 0.000 2.631 260 D HA 0.170 4.810 4.640 0.000 0.000 0.227 260 D C 0.386 176.530 176.300 -0.260 0.000 1.146 260 D CA -0.066 53.775 54.000 -0.265 0.000 1.009 260 D CB 0.842 41.526 40.800 -0.193 0.000 1.057 260 D HN -0.002 nan 8.370 nan 0.000 0.509 261 K N 1.044 121.280 120.400 -0.273 0.000 2.623 261 K HA 0.072 4.392 4.320 0.000 0.000 0.162 261 K C 0.066 176.558 176.600 -0.179 0.000 2.231 261 K CA 0.450 56.568 56.287 -0.281 0.000 1.364 261 K CB -0.444 31.714 32.500 -0.571 0.000 2.500 261 K HN 0.234 nan 8.250 nan 0.000 0.525 262 I N 0.496 120.995 120.570 -0.119 0.000 3.914 262 I HA 0.327 4.497 4.170 0.000 0.000 0.333 262 I C -0.121 176.032 176.117 0.059 0.000 1.449 262 I CA -0.642 60.702 61.300 0.074 0.000 1.135 262 I CB 0.333 38.502 38.000 0.282 0.000 1.073 262 I HN -0.020 nan 8.210 nan 0.000 0.401 263 K N 2.982 123.291 120.400 -0.153 0.000 3.657 263 K HA -0.214 4.106 4.320 0.000 0.000 0.269 263 K C 0.475 176.917 176.600 -0.263 0.000 0.797 263 K CA 0.711 56.832 56.287 -0.277 0.000 0.585 263 K CB -1.309 31.065 32.500 -0.209 0.000 1.714 263 K HN 0.678 nan 8.250 nan 0.000 0.448 264 F N -0.958 118.921 119.950 -0.119 0.000 2.703 264 F HA 0.133 4.660 4.527 -0.000 0.000 0.299 264 F C 1.018 176.722 175.800 -0.161 0.000 1.229 264 F CA -0.438 57.526 58.000 -0.060 0.000 1.430 264 F CB -0.238 38.759 39.000 -0.006 0.000 1.053 264 F HN -0.120 nan 8.300 nan 0.000 0.513 265 K N 0.940 121.033 120.400 -0.512 0.000 3.256 265 K HA -0.070 4.250 4.320 0.000 0.000 0.285 265 K C 0.626 176.973 176.600 -0.421 0.000 1.086 265 K CA 0.109 56.113 56.287 -0.471 0.000 1.125 265 K CB -0.406 31.842 32.500 -0.419 0.000 1.292 265 K HN 0.522 nan 8.250 nan 0.000 0.312 266 H N -0.269 118.631 119.070 -0.283 0.000 2.348 266 H HA -0.032 4.524 4.556 0.000 0.000 0.306 266 H C 1.860 176.818 175.328 -0.617 0.000 1.034 266 H CA 1.278 57.060 56.048 -0.443 0.000 1.395 266 H CB 0.091 29.477 29.762 -0.626 0.000 1.495 266 H HN 0.426 nan 8.280 nan 0.000 0.616 267 I N 0.353 120.631 120.570 -0.487 0.000 2.406 267 I HA -0.091 4.079 4.170 0.000 0.000 0.249 267 I C 2.524 178.546 176.117 -0.159 0.000 1.122 267 I CA 1.756 62.829 61.300 -0.379 0.000 1.431 267 I CB -0.957 36.914 38.000 -0.215 0.000 1.087 267 I HN 0.165 nan 8.210 nan 0.000 0.424 268 T N -0.439 114.040 114.554 -0.125 0.000 2.720 268 T HA -0.004 4.346 4.350 0.000 0.000 0.268 268 T C -0.228 174.397 174.700 -0.125 0.000 1.037 268 T CA 1.365 63.390 62.100 -0.125 0.000 1.144 268 T CB -1.918 66.782 68.868 -0.279 0.000 0.864 268 T HN 0.292 nan 8.240 nan 0.000 0.444 269 P HA -0.055 nan 4.420 nan 0.000 0.216 269 P C 0.676 177.941 177.300 -0.058 0.000 0.997 269 P CA 1.304 64.340 63.100 -0.105 0.000 0.967 269 P CB -0.574 31.063 31.700 -0.105 0.000 0.588 270 L N -2.971 118.233 121.223 -0.032 0.000 4.290 270 L HA -0.236 4.104 4.340 0.000 0.000 0.486 270 L C -0.103 176.772 176.870 0.008 0.000 1.070 270 L CA 0.338 55.179 54.840 0.003 0.000 0.688 270 L CB -3.490 38.576 42.059 0.010 0.000 1.627 270 L HN 0.249 nan 8.230 nan 0.000 0.782 271 Q N 1.148 120.943 119.800 -0.008 0.000 2.368 271 Q HA 0.247 4.587 4.340 0.000 0.000 0.331 271 Q C 0.693 176.700 176.000 0.012 0.000 1.086 271 Q CA 0.998 56.796 55.803 -0.008 0.000 1.031 271 Q CB -0.028 28.699 28.738 -0.018 0.000 1.125 271 Q HN 0.849 nan 8.270 nan 0.000 0.389 272 E N 1.878 122.085 120.200 0.011 0.000 2.513 272 E HA -0.268 4.082 4.350 0.000 0.000 0.220 272 E C -0.834 175.790 176.600 0.039 0.000 1.242 272 E CA 0.772 57.183 56.400 0.018 0.000 0.719 272 E CB -2.034 27.676 29.700 0.016 0.000 1.170 272 E HN 1.110 nan 8.360 nan 0.000 0.419 273 Q N -0.479 119.343 119.800 0.035 0.000 1.776 273 Q HA -0.015 4.325 4.340 0.000 0.000 0.154 273 Q C -1.115 174.905 176.000 0.033 0.000 0.621 273 Q CA 0.352 56.189 55.803 0.056 0.000 1.066 273 Q CB -0.963 27.855 28.738 0.133 0.000 1.129 273 Q HN 0.587 nan 8.270 nan 0.000 0.677 274 S N 0.564 116.271 115.700 0.012 0.000 2.128 274 S HA 0.480 4.950 4.470 0.000 0.000 0.157 274 S C -0.287 174.310 174.600 -0.006 0.000 1.650 274 S CA -0.279 57.919 58.200 -0.003 0.000 1.269 274 S CB 0.219 63.407 63.200 -0.020 0.000 1.227 274 S HN 0.383 nan 8.310 nan 0.000 0.405 275 K N 1.629 122.028 120.400 -0.002 0.000 2.614 275 K HA 0.139 4.459 4.320 0.000 0.000 0.190 275 K C -0.706 175.889 176.600 -0.009 0.000 1.255 275 K CA -0.175 56.109 56.287 -0.005 0.000 1.099 275 K CB 0.717 33.215 32.500 -0.004 0.000 1.023 275 K HN 0.441 nan 8.250 nan 0.000 0.576 276 E N 1.373 121.563 120.200 -0.016 0.000 3.428 276 E HA 0.053 4.403 4.350 0.000 0.000 0.286 276 E C 1.040 177.600 176.600 -0.068 0.000 1.204 276 E CA -0.253 56.123 56.400 -0.039 0.000 1.015 276 E CB -0.645 29.025 29.700 -0.051 0.000 1.370 276 E HN -0.022 nan 8.360 nan 0.000 0.391 277 V N 0.370 120.269 119.914 -0.025 0.000 2.408 277 V HA -0.510 3.610 4.120 0.000 0.000 0.231 277 V C 2.247 178.292 176.094 -0.081 0.000 1.017 277 V CA 3.285 65.583 62.300 -0.004 0.000 1.102 277 V CB -1.992 29.857 31.823 0.044 0.000 0.904 277 V HN 0.532 nan 8.190 nan 0.000 0.489 278 A N 0.228 122.933 122.820 -0.191 0.000 1.940 278 A HA -0.246 4.074 4.320 0.000 0.000 0.221 278 A C 2.135 179.367 177.584 -0.586 0.000 1.190 278 A CA 3.039 54.835 52.037 -0.402 0.000 0.647 278 A CB -0.796 17.852 19.000 -0.587 0.000 0.821 278 A HN 0.784 nan 8.150 nan 0.000 0.457 279 I N -1.926 118.348 120.570 -0.493 0.000 2.480 279 I HA -0.055 4.115 4.170 0.000 0.000 0.251 279 I C 2.556 178.666 176.117 -0.011 0.000 1.124 279 I CA 0.760 61.907 61.300 -0.255 0.000 1.444 279 I CB -0.136 37.786 38.000 -0.129 0.000 1.098 279 I HN 0.207 nan 8.210 nan 0.000 0.428 280 R N 0.326 120.810 120.500 -0.028 0.000 2.189 280 R HA -0.088 4.252 4.340 0.000 0.000 0.223 280 R C 1.915 178.235 176.300 0.033 0.000 1.092 280 R CA 0.925 57.034 56.100 0.015 0.000 0.989 280 R CB 0.077 30.395 30.300 0.029 0.000 0.876 280 R HN 0.267 nan 8.270 nan 0.000 0.457 281 I N -0.188 120.405 120.570 0.038 0.000 2.188 281 I HA -0.233 3.937 4.170 0.000 0.000 0.237 281 I C 2.140 178.292 176.117 0.058 0.000 1.073 281 I CA 0.969 62.303 61.300 0.056 0.000 1.359 281 I CB -1.500 36.550 38.000 0.083 0.000 1.083 281 I HN 0.066 nan 8.210 nan 0.000 0.412 282 F N 2.315 122.265 119.950 0.001 0.000 2.115 282 F HA -0.311 4.216 4.527 -0.000 0.000 0.300 282 F C 2.606 178.404 175.800 -0.003 0.000 1.092 282 F CA 1.962 59.976 58.000 0.024 0.000 1.245 282 F CB -0.691 38.412 39.000 0.171 0.000 0.995 282 F HN 0.170 nan 8.300 nan 0.000 0.481 283 Q N 0.164 119.749 119.800 -0.358 0.000 2.077 283 Q HA -0.184 4.156 4.340 0.000 0.000 0.206 283 Q C 2.603 178.414 176.000 -0.315 0.000 0.989 283 Q CA 1.780 57.318 55.803 -0.441 0.000 0.853 283 Q CB -1.034 27.603 28.738 -0.168 0.000 0.907 283 Q HN 0.635 nan 8.270 nan 0.000 0.418 284 G N 0.158 108.872 108.800 -0.144 0.000 2.418 284 G HA2 -0.321 3.639 3.960 0.000 0.000 0.217 284 G HA3 -0.321 3.639 3.960 0.000 0.000 0.217 284 G C 1.590 176.466 174.900 -0.039 0.000 1.158 284 G CA 0.885 45.958 45.100 -0.045 0.000 0.771 284 G HN 0.485 nan 8.290 nan 0.000 0.545 285 C N 0.273 119.504 119.300 -0.114 0.000 2.393 285 C HA -0.116 4.344 4.460 0.000 0.000 0.276 285 C C 2.920 177.841 174.990 -0.114 0.000 1.215 285 C CA 1.794 60.752 59.018 -0.101 0.000 1.743 285 C CB -1.030 26.659 27.740 -0.085 0.000 2.044 285 C HN 0.586 nan 8.230 nan 0.000 0.464 286 Q N -1.101 118.550 119.800 -0.248 0.000 2.061 286 Q HA -0.227 4.113 4.340 0.000 0.000 0.204 286 Q C 2.037 178.045 176.000 0.013 0.000 0.984 286 Q CA 2.154 57.849 55.803 -0.179 0.000 0.846 286 Q CB -0.500 27.993 28.738 -0.408 0.000 0.902 286 Q HN 0.831 nan 8.270 nan 0.000 0.421 287 F N 1.623 121.516 119.950 -0.096 0.000 2.095 287 F HA -0.263 4.264 4.527 0.000 0.000 0.298 287 F C 2.399 178.201 175.800 0.004 0.000 1.104 287 F CA 1.832 59.860 58.000 0.046 0.000 1.232 287 F CB -0.034 38.972 39.000 0.009 0.000 0.987 287 F HN -0.094 nan 8.300 nan 0.000 0.475 288 R N 0.847 121.474 120.500 0.212 0.000 2.189 288 R HA -0.088 4.252 4.340 0.000 0.000 0.223 288 R C 2.272 178.541 176.300 -0.051 0.000 1.092 288 R CA 1.603 57.750 56.100 0.079 0.000 0.989 288 R CB -1.176 29.174 30.300 0.082 0.000 0.876 288 R HN 0.433 nan 8.270 nan 0.000 0.457 289 S N -1.095 114.569 115.700 -0.060 0.000 2.406 289 S HA -0.053 4.417 4.470 0.000 0.000 0.228 289 S C 1.903 176.429 174.600 -0.123 0.000 1.020 289 S CA 1.087 59.228 58.200 -0.098 0.000 0.965 289 S CB -0.438 62.708 63.200 -0.091 0.000 0.798 289 S HN 0.092 nan 8.310 nan 0.000 0.488 290 V N 2.160 121.989 119.914 -0.142 0.000 2.515 290 V HA -0.095 4.025 4.120 0.000 0.000 0.250 290 V C 2.700 178.656 176.094 -0.231 0.000 1.058 290 V CA 1.923 64.101 62.300 -0.204 0.000 1.064 290 V CB -0.755 30.897 31.823 -0.286 0.000 0.675 290 V HN 0.566 nan 8.190 nan 0.000 0.461 291 E N 0.434 120.486 120.200 -0.247 0.000 2.047 291 E HA -0.170 4.180 4.350 0.000 0.000 0.191 291 E C 2.402 178.931 176.600 -0.119 0.000 0.987 291 E CA 1.230 57.510 56.400 -0.200 0.000 0.799 291 E CB -0.328 29.271 29.700 -0.168 0.000 0.752 291 E HN 0.585 nan 8.360 nan 0.000 0.449 292 A N 1.287 124.056 122.820 -0.085 0.000 1.873 292 A HA -0.204 4.116 4.320 0.000 0.000 0.218 292 A C 2.557 180.128 177.584 -0.022 0.000 1.193 292 A CA 1.616 53.640 52.037 -0.021 0.000 0.629 292 A CB -0.994 17.981 19.000 -0.041 0.000 0.826 292 A HN 0.134 nan 8.150 nan 0.000 0.447 293 V N 0.045 119.912 119.914 -0.077 0.000 2.380 293 V HA -0.309 3.811 4.120 0.000 0.000 0.251 293 V C 2.741 178.793 176.094 -0.070 0.000 1.063 293 V CA 2.227 64.480 62.300 -0.079 0.000 1.055 293 V CB -0.749 31.005 31.823 -0.115 0.000 0.657 293 V HN 0.565 nan 8.190 nan 0.000 0.455 294 Q N -0.371 119.372 119.800 -0.094 0.000 2.123 294 Q HA -0.138 4.202 4.340 0.000 0.000 0.199 294 Q C 2.242 178.178 176.000 -0.106 0.000 0.966 294 Q CA 1.298 57.041 55.803 -0.100 0.000 0.845 294 Q CB -0.233 28.433 28.738 -0.120 0.000 0.907 294 Q HN 0.741 nan 8.270 nan 0.000 0.439 295 E N 0.184 120.318 120.200 -0.109 0.000 2.106 295 E HA -0.124 4.226 4.350 0.000 0.000 0.192 295 E C 1.952 178.438 176.600 -0.190 0.000 0.984 295 E CA 0.673 56.949 56.400 -0.207 0.000 0.806 295 E CB 0.042 29.645 29.700 -0.160 0.000 0.750 295 E HN 0.250 nan 8.360 nan 0.000 0.458 296 I N 1.224 121.820 120.570 0.042 0.000 2.163 296 I HA -0.175 3.995 4.170 0.000 0.000 0.240 296 I C 2.386 178.534 176.117 0.052 0.000 1.081 296 I CA 1.306 62.709 61.300 0.171 0.000 1.353 296 I CB -1.735 36.351 38.000 0.143 0.000 1.054 296 I HN 0.052 nan 8.210 nan 0.000 0.407 297 T N 0.716 115.257 114.554 -0.022 0.000 2.721 297 T HA -0.258 4.093 4.350 0.000 0.000 0.268 297 T C 1.840 176.490 174.700 -0.084 0.000 1.038 297 T CA 1.850 63.913 62.100 -0.060 0.000 1.145 297 T CB -0.253 68.591 68.868 -0.040 0.000 0.858 297 T HN 0.414 nan 8.240 nan 0.000 0.459 298 E N -0.327 119.822 120.200 -0.085 0.000 2.031 298 E HA -0.173 4.177 4.350 0.000 0.000 0.193 298 E C 2.072 178.609 176.600 -0.105 0.000 0.994 298 E CA 1.070 57.410 56.400 -0.100 0.000 0.800 298 E CB -0.253 29.364 29.700 -0.138 0.000 0.752 298 E HN 0.595 nan 8.360 nan 0.000 0.447 299 Y N 1.175 121.341 120.300 -0.223 0.000 2.114 299 Y HA -0.313 4.237 4.550 0.000 0.000 0.282 299 Y C 2.063 177.873 175.900 -0.150 0.000 1.165 299 Y CA 1.908 59.907 58.100 -0.168 0.000 1.148 299 Y CB -0.868 37.554 38.460 -0.064 0.000 0.972 299 Y HN 0.144 nan 8.280 nan 0.000 0.504 300 A N 0.743 123.362 122.820 -0.335 0.000 1.896 300 A HA -0.334 3.986 4.320 0.000 0.000 0.220 300 A C 2.168 179.373 177.584 -0.633 0.000 1.206 300 A CA 2.614 54.242 52.037 -0.682 0.000 0.647 300 A CB -0.835 17.642 19.000 -0.871 0.000 0.828 300 A HN 0.607 nan 8.150 nan 0.000 0.455 301 K N 0.430 120.646 120.400 -0.307 0.000 2.519 301 K HA -0.062 4.258 4.320 0.000 0.000 0.196 301 K C 1.689 178.263 176.600 -0.044 0.000 1.041 301 K CA 1.158 57.434 56.287 -0.019 0.000 0.954 301 K CB -0.174 32.351 32.500 0.041 0.000 0.774 301 K HN 0.701 nan 8.250 nan 0.000 0.480 302 S N 0.206 115.787 115.700 -0.198 0.000 2.535 302 S HA 0.143 4.613 4.470 0.000 0.000 0.214 302 S C 0.709 175.244 174.600 -0.108 0.000 0.980 302 S CA -0.428 57.687 58.200 -0.143 0.000 0.907 302 S CB -0.189 62.847 63.200 -0.272 0.000 0.790 302 S HN 0.091 nan 8.310 nan 0.000 0.510 303 I N 3.466 123.916 120.570 -0.199 0.000 2.505 303 I HA 0.217 4.387 4.170 0.000 0.000 0.287 303 I C -2.515 173.658 176.117 0.093 0.000 1.104 303 I CA -2.240 59.012 61.300 -0.080 0.000 1.387 303 I CB 0.254 38.176 38.000 -0.130 0.000 1.404 303 I HN -0.091 nan 8.210 nan 0.000 0.528 304 P HA -0.049 nan 4.420 nan 0.000 0.255 304 P C 0.869 178.225 177.300 0.092 0.000 1.173 304 P CA 0.974 64.135 63.100 0.101 0.000 0.780 304 P CB 0.313 32.059 31.700 0.077 0.000 0.758 305 G N 3.037 111.888 108.800 0.085 0.000 2.307 305 G HA2 -0.347 3.613 3.960 0.000 0.000 0.210 305 G HA3 -0.347 3.613 3.960 0.000 0.000 0.210 305 G C 0.886 175.822 174.900 0.060 0.000 1.005 305 G CA 0.043 45.179 45.100 0.061 0.000 0.634 305 G HN 0.459 nan 8.290 nan 0.000 0.496 306 F N 2.468 122.414 119.950 -0.006 0.000 2.120 306 F HA -0.080 4.447 4.527 -0.000 0.000 0.300 306 F C 2.730 178.524 175.800 -0.010 0.000 1.095 306 F CA 3.197 61.190 58.000 -0.011 0.000 1.249 306 F CB -0.106 38.877 39.000 -0.029 0.000 0.995 306 F HN 0.474 nan 8.300 nan 0.000 0.480 307 V N -2.296 117.641 119.914 0.039 0.000 3.217 307 V HA -0.101 4.019 4.120 0.000 0.000 0.264 307 V C 1.321 177.357 176.094 -0.097 0.000 1.135 307 V CA 1.915 64.194 62.300 -0.035 0.000 1.142 307 V CB -1.296 30.562 31.823 0.058 0.000 0.754 307 V HN 0.345 nan 8.190 nan 0.000 0.484 308 N N 0.234 118.882 118.700 -0.087 0.000 2.467 308 N HA 0.287 5.027 4.740 0.000 0.000 0.184 308 N C 0.467 175.912 175.510 -0.109 0.000 1.106 308 N CA -0.007 52.998 53.050 -0.074 0.000 0.892 308 N CB -0.044 38.421 38.487 -0.038 0.000 0.969 308 N HN 0.469 nan 8.380 nan 0.000 0.454 309 L N 0.056 121.164 121.223 -0.191 0.000 2.479 309 L HA 0.120 4.460 4.340 0.000 0.000 0.248 309 L C 0.603 177.373 176.870 -0.167 0.000 1.205 309 L CA -0.705 54.019 54.840 -0.194 0.000 0.817 309 L CB 0.239 42.117 42.059 -0.302 0.000 1.162 309 L HN 0.114 nan 8.230 nan 0.000 0.486 310 D N 0.686 121.010 120.400 -0.127 0.000 2.450 310 D HA -0.011 4.629 4.640 0.000 0.000 0.247 310 D C 1.086 177.320 176.300 -0.110 0.000 1.162 310 D CA -0.192 53.753 54.000 -0.092 0.000 0.879 310 D CB 0.989 41.752 40.800 -0.061 0.000 1.163 310 D HN 0.259 nan 8.370 nan 0.000 0.472 311 L N 4.414 125.585 121.223 -0.087 0.000 2.064 311 L HA -0.286 4.054 4.340 0.000 0.000 0.216 311 L C 1.756 178.594 176.870 -0.053 0.000 1.077 311 L CA 1.724 56.519 54.840 -0.075 0.000 0.766 311 L CB -1.626 40.407 42.059 -0.043 0.000 0.890 311 L HN 0.522 nan 8.230 nan 0.000 0.435 312 N N 0.074 118.753 118.700 -0.036 0.000 2.104 312 N HA -0.184 4.556 4.740 0.000 0.000 0.190 312 N C 1.434 176.942 175.510 -0.004 0.000 1.024 312 N CA 1.527 54.569 53.050 -0.012 0.000 0.853 312 N CB -0.194 38.289 38.487 -0.006 0.000 1.008 312 N HN 0.372 nan 8.380 nan 0.000 0.424 313 D N 0.269 120.651 120.400 -0.030 0.000 2.183 313 D HA -0.084 4.556 4.640 0.000 0.000 0.203 313 D C 1.807 178.097 176.300 -0.017 0.000 0.969 313 D CA 0.699 54.689 54.000 -0.017 0.000 0.842 313 D CB -0.171 40.601 40.800 -0.045 0.000 0.957 313 D HN 0.399 nan 8.370 nan 0.000 0.484 314 Q N 0.159 119.897 119.800 -0.104 0.000 2.020 314 Q HA -0.093 4.247 4.340 0.000 0.000 0.202 314 Q C 2.363 178.460 176.000 0.161 0.000 0.982 314 Q CA 0.890 56.648 55.803 -0.077 0.000 0.838 314 Q CB -0.022 28.573 28.738 -0.239 0.000 0.899 314 Q HN 0.115 nan 8.270 nan 0.000 0.423 315 V N 0.610 120.572 119.914 0.080 0.000 2.287 315 V HA -0.303 3.817 4.120 0.000 0.000 0.248 315 V C 2.216 178.362 176.094 0.087 0.000 1.053 315 V CA 2.265 64.611 62.300 0.076 0.000 1.027 315 V CB -0.848 30.996 31.823 0.035 0.000 0.646 315 V HN 0.477 nan 8.190 nan 0.000 0.447 316 T N 0.407 115.022 114.554 0.103 0.000 2.684 316 T HA -0.162 4.188 4.350 0.000 0.000 0.267 316 T C 1.868 176.714 174.700 0.244 0.000 1.036 316 T CA 1.659 63.862 62.100 0.172 0.000 1.148 316 T CB -0.333 68.641 68.868 0.177 0.000 0.863 316 T HN 0.306 nan 8.240 nan 0.000 0.436 317 L N 0.092 121.446 121.223 0.217 0.000 2.083 317 L HA -0.087 4.253 4.340 0.000 0.000 0.209 317 L C 2.373 179.367 176.870 0.208 0.000 1.083 317 L CA 0.762 55.748 54.840 0.242 0.000 0.752 317 L CB -0.524 41.714 42.059 0.298 0.000 0.899 317 L HN 0.226 nan 8.230 nan 0.000 0.433 318 L N -0.254 121.077 121.223 0.180 0.000 2.072 318 L HA -0.136 4.204 4.340 0.000 0.000 0.205 318 L C 2.493 179.379 176.870 0.026 0.000 1.079 318 L CA 1.586 56.483 54.840 0.095 0.000 0.752 318 L CB -0.707 41.407 42.059 0.093 0.000 0.906 318 L HN 0.099 nan 8.230 nan 0.000 0.436 319 K N -1.402 118.983 120.400 -0.025 0.000 2.103 319 K HA -0.185 4.135 4.320 0.000 0.000 0.207 319 K C 1.666 178.113 176.600 -0.255 0.000 1.048 319 K CA 1.634 57.811 56.287 -0.183 0.000 0.930 319 K CB -0.125 32.180 32.500 -0.325 0.000 0.716 319 K HN 0.282 nan 8.250 nan 0.000 0.444 320 Y N -1.733 118.611 120.300 0.073 0.000 2.466 320 Y HA 0.122 4.672 4.550 -0.000 0.000 0.272 320 Y C 1.806 177.741 175.900 0.057 0.000 1.169 320 Y CA 0.135 58.275 58.100 0.067 0.000 1.285 320 Y CB 0.986 39.471 38.460 0.042 0.000 1.078 320 Y HN 0.115 nan 8.280 nan 0.000 0.523 321 G N -0.939 107.947 108.800 0.143 0.000 2.781 321 G HA2 -0.033 3.927 3.960 0.000 0.000 0.208 321 G HA3 -0.033 3.927 3.960 0.000 0.000 0.208 321 G C 1.524 176.449 174.900 0.042 0.000 1.099 321 G CA 0.632 45.784 45.100 0.087 0.000 0.776 321 G HN 0.245 nan 8.290 nan 0.000 0.532 322 V N -0.757 119.164 119.914 0.011 0.000 2.332 322 V HA -0.224 3.896 4.120 0.000 0.000 0.248 322 V C 2.265 178.307 176.094 -0.088 0.000 1.055 322 V CA 2.396 64.656 62.300 -0.066 0.000 1.038 322 V CB -1.267 30.464 31.823 -0.153 0.000 0.651 322 V HN 0.348 nan 8.190 nan 0.000 0.450 323 H N 0.843 119.927 119.070 0.024 0.000 2.293 323 H HA -0.049 4.507 4.556 -0.000 0.000 0.300 323 H C 2.436 177.803 175.328 0.065 0.000 1.082 323 H CA 2.162 58.253 56.048 0.072 0.000 1.308 323 H CB -0.221 29.544 29.762 0.005 0.000 1.375 323 H HN 0.500 nan 8.280 nan 0.000 0.495 324 E N 0.106 120.345 120.200 0.066 0.000 2.160 324 E HA -0.148 4.202 4.350 0.000 0.000 0.195 324 E C 1.935 178.537 176.600 0.004 0.000 0.991 324 E CA 1.053 57.428 56.400 -0.043 0.000 0.810 324 E CB 0.005 29.666 29.700 -0.064 0.000 0.742 324 E HN 0.486 nan 8.360 nan 0.000 0.466 325 I N 0.429 121.003 120.570 0.007 0.000 2.406 325 I HA -0.205 3.965 4.170 0.000 0.000 0.249 325 I C 2.219 178.329 176.117 -0.012 0.000 1.122 325 I CA 0.677 61.966 61.300 -0.018 0.000 1.431 325 I CB -0.107 37.879 38.000 -0.024 0.000 1.087 325 I HN 0.127 nan 8.210 nan 0.000 0.424 326 I N 0.118 120.694 120.570 0.010 0.000 2.127 326 I HA -0.352 3.818 4.170 0.000 0.000 0.241 326 I C 2.494 178.585 176.117 -0.042 0.000 1.075 326 I CA 1.960 63.233 61.300 -0.046 0.000 1.334 326 I CB -0.473 37.467 38.000 -0.100 0.000 1.040 326 I HN 0.161 nan 8.210 nan 0.000 0.405 327 Y N 0.855 121.083 120.300 -0.120 0.000 2.165 327 Y HA -0.278 4.272 4.550 -0.000 0.000 0.286 327 Y C 2.883 178.736 175.900 -0.077 0.000 1.155 327 Y CA 1.789 59.820 58.100 -0.114 0.000 1.164 327 Y CB -0.865 37.478 38.460 -0.196 0.000 0.978 327 Y HN 0.152 nan 8.280 nan 0.000 0.513 328 T N 0.333 114.922 114.554 0.060 0.000 2.652 328 T HA -0.259 4.091 4.350 0.000 0.000 0.267 328 T C 1.856 176.520 174.700 -0.060 0.000 1.039 328 T CA 1.934 63.981 62.100 -0.088 0.000 1.153 328 T CB -0.395 68.506 68.868 0.054 0.000 0.863 328 T HN 0.311 nan 8.240 nan 0.000 0.428 329 M N 0.222 119.796 119.600 -0.043 0.000 2.175 329 M HA 0.040 4.520 4.480 0.000 0.000 0.264 329 M C 2.350 178.617 176.300 -0.055 0.000 1.063 329 M CA 0.963 56.225 55.300 -0.063 0.000 1.119 329 M CB -0.577 31.909 32.600 -0.190 0.000 1.377 329 M HN 0.145 nan 8.290 nan 0.000 0.415 330 L N 1.274 122.446 121.223 -0.084 0.000 2.043 330 L HA -0.175 4.165 4.340 0.000 0.000 0.212 330 L C 2.632 179.462 176.870 -0.067 0.000 1.075 330 L CA 2.210 56.986 54.840 -0.108 0.000 0.752 330 L CB -0.832 41.112 42.059 -0.192 0.000 0.891 330 L HN 0.241 nan 8.230 nan 0.000 0.432 331 A N -1.477 121.326 122.820 -0.028 0.000 1.917 331 A HA -0.274 4.046 4.320 0.000 0.000 0.219 331 A C 2.406 180.023 177.584 0.054 0.000 1.182 331 A CA 2.209 54.253 52.037 0.012 0.000 0.633 331 A CB -1.118 17.902 19.000 0.033 0.000 0.819 331 A HN 0.560 nan 8.150 nan 0.000 0.448 332 S N -0.716 115.027 115.700 0.071 0.000 2.402 332 S HA -0.131 4.339 4.470 0.000 0.000 0.233 332 S C 1.218 175.858 174.600 0.067 0.000 1.030 332 S CA 1.573 59.824 58.200 0.085 0.000 1.003 332 S CB -0.271 62.979 63.200 0.084 0.000 0.813 332 S HN 0.400 nan 8.310 nan 0.000 0.477 333 L N 0.770 122.017 121.223 0.040 0.000 2.653 333 L HA 0.379 4.719 4.340 0.000 0.000 0.231 333 L C 0.296 177.213 176.870 0.079 0.000 1.153 333 L CA 0.290 55.163 54.840 0.055 0.000 0.933 333 L CB -0.740 41.336 42.059 0.028 0.000 1.175 333 L HN 0.372 nan 8.230 nan 0.000 0.473 334 M N -1.456 118.184 119.600 0.066 0.000 2.572 334 M HA 0.511 4.991 4.480 0.000 0.000 0.299 334 M C -0.929 175.472 176.300 0.168 0.000 1.205 334 M CA -0.631 54.733 55.300 0.107 0.000 0.876 334 M CB 2.254 34.804 32.600 -0.084 0.000 1.728 334 M HN 0.099 nan 8.290 nan 0.000 0.458 335 N N 0.717 119.586 118.700 0.282 0.000 2.653 335 N HA 0.398 5.138 4.740 0.000 0.000 0.294 335 N C -0.193 175.506 175.510 0.314 0.000 1.305 335 N CA -1.006 52.191 53.050 0.245 0.000 0.827 335 N CB 1.687 40.306 38.487 0.220 0.000 1.415 335 N HN 0.923 nan 8.380 nan 0.000 0.546 336 K N -0.839 119.694 120.400 0.222 0.000 2.360 336 K HA -0.133 4.187 4.320 0.000 0.000 0.201 336 K C -0.059 176.634 176.600 0.154 0.000 1.046 336 K CA 1.616 58.020 56.287 0.196 0.000 0.940 336 K CB -0.105 32.463 32.500 0.113 0.000 0.748 336 K HN 0.433 nan 8.250 nan 0.000 0.465 337 D N 0.195 120.722 120.400 0.212 0.000 2.388 337 D HA 0.140 4.780 4.640 0.000 0.000 0.208 337 D C 0.830 177.263 176.300 0.221 0.000 1.035 337 D CA 0.862 54.974 54.000 0.186 0.000 0.875 337 D CB 1.137 42.081 40.800 0.240 0.000 0.984 337 D HN 0.429 nan 8.370 nan 0.000 0.508 338 G N -0.073 108.963 108.800 0.393 0.000 2.428 338 G HA2 0.402 4.362 3.960 0.000 0.000 0.304 338 G HA3 0.402 4.362 3.960 0.000 0.000 0.304 338 G C -2.078 172.889 174.900 0.113 0.000 1.303 338 G CA -0.324 44.764 45.100 -0.020 0.000 0.825 338 G HN 0.027 nan 8.290 nan 0.000 0.484 339 V N -0.377 119.339 119.914 -0.330 0.000 2.789 339 V HA 0.736 4.856 4.120 0.000 0.000 0.311 339 V C -1.138 174.885 176.094 -0.117 0.000 1.073 339 V CA -0.919 61.314 62.300 -0.112 0.000 0.921 339 V CB 1.692 33.457 31.823 -0.098 0.000 1.009 339 V HN 0.766 nan 8.190 nan 0.000 0.426 340 L N 7.028 128.297 121.223 0.078 0.000 2.361 340 L HA 0.521 4.861 4.340 0.000 0.000 0.278 340 L C 0.057 176.951 176.870 0.040 0.000 1.113 340 L CA 0.616 55.536 54.840 0.133 0.000 0.849 340 L CB 0.654 42.803 42.059 0.149 0.000 1.155 340 L HN 0.718 nan 8.230 nan 0.000 0.452 341 I N 0.552 121.141 120.570 0.031 0.000 3.023 341 I HA 0.696 4.866 4.170 0.000 0.000 0.312 341 I C 0.508 176.631 176.117 0.011 0.000 1.056 341 I CA -0.720 60.567 61.300 -0.021 0.000 1.033 341 I CB 1.733 39.671 38.000 -0.104 0.000 1.233 341 I HN 0.638 nan 8.210 nan 0.000 0.462 342 S N 0.396 116.094 115.700 -0.003 0.000 3.405 342 S HA -0.247 4.223 4.470 0.000 0.000 0.373 342 S C 0.340 174.989 174.600 0.082 0.000 0.939 342 S CA 1.133 59.369 58.200 0.060 0.000 1.295 342 S CB -2.405 60.852 63.200 0.094 0.000 0.919 342 S HN 1.124 nan 8.310 nan 0.000 0.535 343 E N -1.198 119.041 120.200 0.065 0.000 3.170 343 E HA -0.267 4.083 4.350 0.000 0.000 0.284 343 E C 1.148 177.789 176.600 0.067 0.000 0.967 343 E CA 1.214 57.652 56.400 0.063 0.000 0.919 343 E CB -2.050 27.694 29.700 0.072 0.000 1.469 343 E HN 2.205 nan 8.360 nan 0.000 0.444 344 G N -0.473 108.372 108.800 0.075 0.000 2.213 344 G HA2 -0.390 3.570 3.960 0.000 0.000 0.226 344 G HA3 -0.390 3.570 3.960 0.000 0.000 0.226 344 G C 0.804 175.768 174.900 0.107 0.000 0.992 344 G CA 0.435 45.589 45.100 0.089 0.000 0.632 344 G HN 0.324 nan 8.290 nan 0.000 0.511 345 Q N 0.275 120.141 119.800 0.110 0.000 2.030 345 Q HA 0.163 4.503 4.340 0.000 0.000 0.204 345 Q C 1.848 177.955 176.000 0.178 0.000 0.986 345 Q CA 1.345 57.227 55.803 0.132 0.000 0.843 345 Q CB -0.116 28.699 28.738 0.129 0.000 0.904 345 Q HN 0.673 nan 8.270 nan 0.000 0.420 346 G N -0.572 108.332 108.800 0.173 0.000 2.521 346 G HA2 0.483 4.443 3.960 0.000 0.000 0.323 346 G HA3 0.483 4.443 3.960 0.000 0.000 0.323 346 G C -1.577 173.468 174.900 0.242 0.000 1.211 346 G CA -0.527 44.704 45.100 0.218 0.000 0.979 346 G HN 0.160 nan 8.290 nan 0.000 0.490 347 F N 0.266 120.255 119.950 0.065 0.000 2.730 347 F HA 0.544 5.071 4.527 -0.000 0.000 0.335 347 F C -0.553 175.276 175.800 0.048 0.000 1.212 347 F CA -0.953 57.080 58.000 0.056 0.000 1.016 347 F CB 1.942 40.971 39.000 0.049 0.000 1.290 347 F HN 0.367 nan 8.300 nan 0.000 0.495 348 M N 6.448 125.824 119.600 -0.374 0.000 2.055 348 M HA 0.222 4.702 4.480 0.000 0.000 0.347 348 M C 0.287 176.334 176.300 -0.421 0.000 1.123 348 M CA -0.327 54.822 55.300 -0.252 0.000 1.035 348 M CB 0.945 33.495 32.600 -0.083 0.000 1.484 348 M HN 0.809 nan 8.290 nan 0.000 0.428 349 T N 2.634 117.039 114.554 -0.248 0.000 2.923 349 T HA -0.084 4.266 4.350 0.000 0.000 0.320 349 T C 1.192 175.841 174.700 -0.083 0.000 1.074 349 T CA 0.767 62.802 62.100 -0.109 0.000 1.131 349 T CB 0.538 69.498 68.868 0.153 0.000 1.058 349 T HN 0.926 nan 8.240 nan 0.000 0.535 350 R N 1.793 122.173 120.500 -0.200 0.000 2.075 350 R HA -0.059 4.281 4.340 0.000 0.000 0.232 350 R C 2.060 178.198 176.300 -0.270 0.000 1.126 350 R CA 1.246 57.034 56.100 -0.520 0.000 0.963 350 R CB -0.146 29.602 30.300 -0.919 0.000 0.858 350 R HN 0.664 nan 8.270 nan 0.000 0.435 351 E N 0.009 120.146 120.200 -0.105 0.000 2.204 351 E HA -0.170 4.180 4.350 0.000 0.000 0.194 351 E C 1.487 178.116 176.600 0.049 0.000 0.989 351 E CA 0.670 57.054 56.400 -0.027 0.000 0.824 351 E CB -0.195 29.515 29.700 0.017 0.000 0.756 351 E HN 0.314 nan 8.360 nan 0.000 0.477 352 F N 0.940 120.872 119.950 -0.030 0.000 2.146 352 F HA -0.119 4.408 4.527 -0.000 0.000 0.298 352 F C 1.988 177.793 175.800 0.008 0.000 1.096 352 F CA 0.990 58.990 58.000 0.000 0.000 1.275 352 F CB -0.264 38.739 39.000 0.004 0.000 1.008 352 F HN -0.065 nan 8.300 nan 0.000 0.480 353 L N 0.218 121.426 121.223 -0.026 0.000 2.017 353 L HA -0.244 4.096 4.340 0.000 0.000 0.208 353 L C 2.509 179.340 176.870 -0.067 0.000 1.073 353 L CA 1.707 56.517 54.840 -0.050 0.000 0.745 353 L CB -0.863 41.280 42.059 0.140 0.000 0.894 353 L HN 0.013 nan 8.230 nan 0.000 0.432 354 K N -0.319 120.054 120.400 -0.046 0.000 2.211 354 K HA -0.152 4.168 4.320 0.000 0.000 0.204 354 K C 1.684 178.247 176.600 -0.062 0.000 1.047 354 K CA 1.193 57.464 56.287 -0.028 0.000 0.935 354 K CB -0.116 32.364 32.500 -0.033 0.000 0.728 354 K HN 0.111 nan 8.250 nan 0.000 0.452 355 S N 1.098 116.720 115.700 -0.130 0.000 3.033 355 S HA 0.135 4.605 4.470 0.000 0.000 0.258 355 S C -0.125 174.333 174.600 -0.236 0.000 1.207 355 S CA -0.363 57.739 58.200 -0.164 0.000 1.248 355 S CB -0.497 62.603 63.200 -0.168 0.000 0.932 355 S HN 0.088 nan 8.310 nan 0.000 0.472 356 L N 2.341 123.478 121.223 -0.143 0.000 2.342 356 L HA 0.541 4.881 4.340 0.000 0.000 0.271 356 L C 1.574 178.451 176.870 0.011 0.000 1.008 356 L CA -1.310 53.469 54.840 -0.102 0.000 0.818 356 L CB 1.497 43.529 42.059 -0.045 0.000 1.296 356 L HN 0.309 nan 8.230 nan 0.000 0.427 357 R N 2.377 122.891 120.500 0.024 0.000 2.358 357 R HA -0.245 4.095 4.340 0.000 0.000 0.215 357 R C 0.770 177.139 176.300 0.114 0.000 1.059 357 R CA 1.483 57.627 56.100 0.072 0.000 0.817 357 R CB -0.503 29.841 30.300 0.073 0.000 0.823 357 R HN 0.566 nan 8.270 nan 0.000 0.424 358 K N -0.026 120.507 120.400 0.222 0.000 3.257 358 K HA 0.148 4.468 4.320 0.000 0.000 0.185 358 K C -0.904 175.684 176.600 -0.020 0.000 1.120 358 K CA -0.216 56.124 56.287 0.088 0.000 1.419 358 K CB -0.451 32.088 32.500 0.066 0.000 1.952 358 K HN 0.202 nan 8.250 nan 0.000 0.477 359 P HA 0.039 nan 4.420 nan 0.000 0.235 359 P C 0.385 177.577 177.300 -0.179 0.000 1.177 359 P CA 0.625 63.548 63.100 -0.295 0.000 0.785 359 P CB 0.115 31.520 31.700 -0.490 0.000 0.885 360 F N 0.110 120.075 119.950 0.024 0.000 2.549 360 F HA -0.034 4.493 4.527 -0.000 0.000 0.295 360 F C 1.974 177.835 175.800 0.102 0.000 1.124 360 F CA 1.447 59.518 58.000 0.119 0.000 1.482 360 F CB -1.047 37.981 39.000 0.047 0.000 1.108 360 F HN 0.018 nan 8.300 nan 0.000 0.602 361 G N -1.778 107.126 108.800 0.174 0.000 3.441 361 G HA2 0.054 4.014 3.960 0.000 0.000 0.263 361 G HA3 0.054 4.014 3.960 0.000 0.000 0.263 361 G C 0.889 175.832 174.900 0.072 0.000 1.014 361 G CA -0.110 45.053 45.100 0.105 0.000 0.833 361 G HN 0.218 nan 8.290 nan 0.000 0.514 362 D N 0.603 121.020 120.400 0.028 0.000 2.431 362 D HA 0.052 4.692 4.640 0.000 0.000 0.235 362 D C 1.785 178.116 176.300 0.052 0.000 0.980 362 D CA -0.215 53.769 54.000 -0.027 0.000 0.912 362 D CB -0.117 40.580 40.800 -0.172 0.000 1.056 362 D HN 0.116 nan 8.370 nan 0.000 0.494 363 F N 1.820 121.799 119.950 0.048 0.000 2.039 363 F HA -0.245 4.282 4.527 -0.000 0.000 0.296 363 F C 2.471 178.369 175.800 0.164 0.000 1.119 363 F CA 1.435 59.496 58.000 0.101 0.000 1.211 363 F CB -0.522 38.541 39.000 0.105 0.000 0.956 363 F HN -0.097 nan 8.300 nan 0.000 0.496 364 M N -0.878 118.965 119.600 0.404 0.000 2.476 364 M HA -0.102 4.378 4.480 0.000 0.000 0.262 364 M C 1.900 178.467 176.300 0.444 0.000 1.079 364 M CA 0.935 56.449 55.300 0.355 0.000 1.104 364 M CB -1.033 31.793 32.600 0.377 0.000 1.409 364 M HN 0.123 nan 8.290 nan 0.000 0.467 365 E N 0.787 121.185 120.200 0.329 0.000 2.106 365 E HA -0.075 4.275 4.350 0.000 0.000 0.192 365 E C -0.883 175.892 176.600 0.293 0.000 0.984 365 E CA 1.287 57.865 56.400 0.297 0.000 0.806 365 E CB -1.095 28.697 29.700 0.152 0.000 0.750 365 E HN 0.237 nan 8.360 nan 0.000 0.458 366 P HA -0.153 nan 4.420 nan 0.000 0.212 366 P C 0.830 178.292 177.300 0.271 0.000 1.180 366 P CA 1.785 65.016 63.100 0.219 0.000 0.906 366 P CB -0.067 31.747 31.700 0.189 0.000 0.782 367 K N -1.353 119.204 120.400 0.262 0.000 2.144 367 K HA -0.208 4.112 4.320 0.000 0.000 0.209 367 K C 2.068 178.760 176.600 0.153 0.000 1.047 367 K CA 1.594 58.016 56.287 0.225 0.000 0.927 367 K CB -0.953 31.582 32.500 0.059 0.000 0.716 367 K HN 0.127 nan 8.250 nan 0.000 0.454 368 F N 1.908 121.961 119.950 0.172 0.000 2.113 368 F HA -0.132 4.395 4.527 0.000 0.000 0.297 368 F C 2.392 178.272 175.800 0.133 0.000 1.103 368 F CA 1.377 59.454 58.000 0.128 0.000 1.248 368 F CB -0.312 38.745 39.000 0.095 0.000 0.999 368 F HN 0.079 nan 8.300 nan 0.000 0.475 369 E N -0.746 119.652 120.200 0.331 0.000 2.097 369 E HA -0.284 4.066 4.350 0.000 0.000 0.196 369 E C 2.082 178.820 176.600 0.229 0.000 1.000 369 E CA 1.671 58.213 56.400 0.237 0.000 0.804 369 E CB -0.503 29.320 29.700 0.205 0.000 0.740 369 E HN 0.436 nan 8.360 nan 0.000 0.454 370 F N 1.269 121.293 119.950 0.124 0.000 2.206 370 F HA -0.012 4.514 4.527 -0.000 0.000 0.298 370 F C 2.186 178.059 175.800 0.123 0.000 1.090 370 F CA 1.097 59.162 58.000 0.109 0.000 1.323 370 F CB -0.266 38.790 39.000 0.093 0.000 1.028 370 F HN -0.080 nan 8.300 nan 0.000 0.492 371 A N 0.279 123.098 122.820 -0.002 0.000 1.908 371 A HA -0.146 4.174 4.320 0.000 0.000 0.218 371 A C 2.246 179.791 177.584 -0.065 0.000 1.181 371 A CA 2.246 54.228 52.037 -0.092 0.000 0.627 371 A CB -1.470 17.526 19.000 -0.008 0.000 0.818 371 A HN 0.291 nan 8.150 nan 0.000 0.445 372 V N 0.155 120.078 119.914 0.015 0.000 2.287 372 V HA -0.318 3.802 4.120 0.000 0.000 0.248 372 V C 2.348 178.420 176.094 -0.037 0.000 1.053 372 V CA 2.430 64.745 62.300 0.025 0.000 1.027 372 V CB -0.964 30.902 31.823 0.071 0.000 0.646 372 V HN 0.553 nan 8.190 nan 0.000 0.447 373 K N -0.443 119.914 120.400 -0.072 0.000 2.001 373 K HA -0.099 4.221 4.320 0.000 0.000 0.208 373 K C 2.140 178.645 176.600 -0.157 0.000 1.048 373 K CA 1.667 57.900 56.287 -0.091 0.000 0.932 373 K CB -0.475 31.994 32.500 -0.052 0.000 0.715 373 K HN 0.342 nan 8.250 nan 0.000 0.437 374 F N 3.247 122.911 119.950 -0.476 0.000 2.063 374 F HA -0.282 4.245 4.527 -0.000 0.000 0.298 374 F C 1.735 177.363 175.800 -0.287 0.000 1.109 374 F CA 1.698 59.410 58.000 -0.481 0.000 1.212 374 F CB -0.294 38.244 39.000 -0.770 0.000 0.973 374 F HN 0.070 nan 8.300 nan 0.000 0.480 375 N N 0.367 118.994 118.700 -0.123 0.000 2.520 375 N HA -0.058 4.682 4.740 0.000 0.000 0.185 375 N C 1.757 177.165 175.510 -0.171 0.000 1.068 375 N CA 0.911 53.877 53.050 -0.141 0.000 0.911 375 N CB -0.466 38.015 38.487 -0.011 0.000 0.961 375 N HN 0.402 nan 8.380 nan 0.000 0.446 376 A N 0.522 123.242 122.820 -0.167 0.000 2.172 376 A HA 0.018 4.338 4.320 0.000 0.000 0.216 376 A C 2.067 179.539 177.584 -0.186 0.000 1.154 376 A CA 0.518 52.474 52.037 -0.135 0.000 0.701 376 A CB -0.351 18.587 19.000 -0.104 0.000 0.789 376 A HN 0.212 nan 8.150 nan 0.000 0.465 377 L N -0.792 120.253 121.223 -0.296 0.000 2.558 377 L HA 0.035 4.375 4.340 0.000 0.000 0.225 377 L C 0.019 176.686 176.870 -0.339 0.000 1.128 377 L CA 0.123 54.753 54.840 -0.350 0.000 0.868 377 L CB -0.495 41.258 42.059 -0.510 0.000 1.006 377 L HN 0.446 nan 8.230 nan 0.000 0.454 378 E N 1.124 121.165 120.200 -0.266 0.000 2.210 378 E HA -0.219 4.131 4.350 0.000 0.000 0.201 378 E C -0.357 176.139 176.600 -0.173 0.000 1.339 378 E CA 0.136 56.434 56.400 -0.171 0.000 0.699 378 E CB -1.752 27.891 29.700 -0.094 0.000 1.126 378 E HN 0.464 nan 8.360 nan 0.000 0.355 379 L N 1.043 122.120 121.223 -0.244 0.000 2.399 379 L HA 0.382 4.722 4.340 0.000 0.000 0.265 379 L C 0.828 177.671 176.870 -0.044 0.000 1.089 379 L CA -0.448 54.285 54.840 -0.179 0.000 0.802 379 L CB 0.655 42.530 42.059 -0.307 0.000 1.180 379 L HN 0.190 nan 8.230 nan 0.000 0.454 380 D N -1.996 118.414 120.400 0.015 0.000 2.553 380 D HA 0.234 4.874 4.640 0.000 0.000 0.249 380 D C 0.040 176.344 176.300 0.008 0.000 1.062 380 D CA -0.646 53.370 54.000 0.026 0.000 1.085 380 D CB 0.670 41.483 40.800 0.021 0.000 1.350 380 D HN 0.437 nan 8.370 nan 0.000 0.575 381 D N -0.626 119.806 120.400 0.053 0.000 2.172 381 D HA -0.222 4.418 4.640 0.000 0.000 0.196 381 D C 1.866 178.092 176.300 -0.122 0.000 0.999 381 D CA 2.399 56.410 54.000 0.017 0.000 0.856 381 D CB -0.278 40.752 40.800 0.383 0.000 0.934 381 D HN 0.406 nan 8.370 nan 0.000 0.453 382 S N 0.141 115.762 115.700 -0.133 0.000 2.402 382 S HA -0.161 4.309 4.470 0.000 0.000 0.229 382 S C 1.429 175.978 174.600 -0.085 0.000 1.021 382 S CA 1.011 59.074 58.200 -0.228 0.000 0.974 382 S CB -0.111 62.821 63.200 -0.446 0.000 0.800 382 S HN 0.107 nan 8.310 nan 0.000 0.484 383 D N 2.038 122.408 120.400 -0.049 0.000 2.110 383 D HA 0.099 4.739 4.640 0.000 0.000 0.202 383 D C 2.091 178.419 176.300 0.046 0.000 0.975 383 D CA 0.910 54.922 54.000 0.020 0.000 0.839 383 D CB -0.569 40.246 40.800 0.026 0.000 0.996 383 D HN 0.355 nan 8.370 nan 0.000 0.464 384 L N 1.202 122.422 121.223 -0.005 0.000 2.079 384 L HA -0.190 4.150 4.340 0.000 0.000 0.210 384 L C 2.583 179.452 176.870 -0.002 0.000 1.081 384 L CA 1.125 56.014 54.840 0.082 0.000 0.752 384 L CB -0.484 41.599 42.059 0.040 0.000 0.896 384 L HN -0.030 nan 8.230 nan 0.000 0.433 385 A N 0.636 123.282 122.820 -0.290 0.000 1.865 385 A HA -0.212 4.108 4.320 0.000 0.000 0.217 385 A C 2.172 179.830 177.584 0.123 0.000 1.191 385 A CA 1.842 53.730 52.037 -0.248 0.000 0.623 385 A CB -0.560 18.310 19.000 -0.217 0.000 0.826 385 A HN 0.304 nan 8.150 nan 0.000 0.444 386 I N -1.455 119.208 120.570 0.154 0.000 2.142 386 I HA -0.195 3.975 4.170 0.000 0.000 0.240 386 I C 2.392 178.655 176.117 0.243 0.000 1.078 386 I CA 1.547 62.972 61.300 0.210 0.000 1.343 386 I CB -1.789 36.325 38.000 0.190 0.000 1.046 386 I HN 0.405 nan 8.210 nan 0.000 0.405 387 F N 2.318 122.335 119.950 0.113 0.000 2.063 387 F HA -0.281 4.246 4.527 -0.000 0.000 0.298 387 F C 2.491 178.370 175.800 0.132 0.000 1.105 387 F CA 1.770 59.847 58.000 0.128 0.000 1.215 387 F CB -0.670 38.409 39.000 0.131 0.000 0.972 387 F HN -0.066 nan 8.300 nan 0.000 0.483 388 I N 0.123 120.689 120.570 -0.007 0.000 2.264 388 I HA -0.331 3.839 4.170 0.000 0.000 0.248 388 I C 2.642 178.765 176.117 0.010 0.000 1.111 388 I CA 1.282 62.521 61.300 -0.102 0.000 1.382 388 I CB -0.909 37.106 38.000 0.026 0.000 1.060 388 I HN 0.297 nan 8.210 nan 0.000 0.418 389 A N 0.186 123.104 122.820 0.163 0.000 1.969 389 A HA -0.117 4.203 4.320 0.000 0.000 0.218 389 A C 2.420 180.038 177.584 0.057 0.000 1.169 389 A CA 1.382 53.511 52.037 0.154 0.000 0.635 389 A CB -0.783 18.326 19.000 0.182 0.000 0.810 389 A HN 0.239 nan 8.150 nan 0.000 0.445 390 V N 0.512 120.440 119.914 0.023 0.000 2.261 390 V HA -0.296 3.824 4.120 0.000 0.000 0.246 390 V C 2.418 178.483 176.094 -0.048 0.000 1.047 390 V CA 2.162 64.469 62.300 0.012 0.000 1.015 390 V CB -0.741 31.105 31.823 0.039 0.000 0.642 390 V HN 0.605 nan 8.190 nan 0.000 0.446 391 I N -0.201 120.263 120.570 -0.176 0.000 2.248 391 I HA -0.287 3.883 4.170 0.000 0.000 0.248 391 I C 2.256 178.346 176.117 -0.045 0.000 1.107 391 I CA 1.805 63.009 61.300 -0.160 0.000 1.373 391 I CB -0.452 37.381 38.000 -0.278 0.000 1.055 391 I HN 0.273 nan 8.210 nan 0.000 0.418 392 I N 0.243 120.804 120.570 -0.015 0.000 2.202 392 I HA -0.211 3.959 4.170 0.000 0.000 0.242 392 I C 1.321 177.494 176.117 0.094 0.000 1.091 392 I CA 0.883 62.204 61.300 0.036 0.000 1.368 392 I CB -0.237 37.760 38.000 -0.005 0.000 1.058 392 I HN 0.150 nan 8.210 nan 0.000 0.410 393 L N 2.130 123.407 121.223 0.089 0.000 2.821 393 L HA 0.133 4.473 4.340 0.000 0.000 0.239 393 L C 0.167 177.082 176.870 0.074 0.000 1.391 393 L CA 0.587 55.495 54.840 0.113 0.000 1.231 393 L CB -1.227 40.899 42.059 0.112 0.000 1.598 393 L HN 0.085 nan 8.230 nan 0.000 0.428 394 S N 0.270 116.009 115.700 0.064 0.000 2.400 394 S HA 0.261 4.731 4.470 0.000 0.000 0.295 394 S C 1.436 176.056 174.600 0.032 0.000 1.113 394 S CA -0.365 57.858 58.200 0.037 0.000 1.064 394 S CB 1.306 64.521 63.200 0.024 0.000 0.990 394 S HN 0.619 nan 8.310 nan 0.000 0.502 395 G N 1.875 110.689 108.800 0.023 0.000 2.882 395 G HA2 -0.075 3.885 3.960 0.000 0.000 0.206 395 G HA3 -0.075 3.885 3.960 0.000 0.000 0.206 395 G C 0.662 175.556 174.900 -0.010 0.000 1.155 395 G CA 0.033 45.141 45.100 0.012 0.000 0.800 395 G HN 0.788 nan 8.290 nan 0.000 0.524 396 D N -0.342 120.044 120.400 -0.025 0.000 2.395 396 D HA 0.060 4.700 4.640 0.000 0.000 0.213 396 D C 0.269 176.502 176.300 -0.111 0.000 1.110 396 D CA -0.496 53.471 54.000 -0.056 0.000 0.835 396 D CB 0.537 41.306 40.800 -0.051 0.000 0.965 396 D HN -0.075 nan 8.370 nan 0.000 0.505 397 R N 2.830 123.267 120.500 -0.106 0.000 2.489 397 R HA 0.191 4.531 4.340 0.000 0.000 0.287 397 R C -2.121 174.023 176.300 -0.259 0.000 1.053 397 R CA -1.738 54.224 56.100 -0.229 0.000 1.036 397 R CB -0.475 29.797 30.300 -0.047 0.000 0.966 397 R HN 0.191 nan 8.270 nan 0.000 0.432 398 P HA 0.004 nan 4.420 nan 0.000 0.268 398 P C 0.424 177.664 177.300 -0.100 0.000 1.204 398 P CA 0.333 63.270 63.100 -0.272 0.000 0.768 398 P CB 0.587 32.087 31.700 -0.334 0.000 0.842 399 G N 1.800 110.578 108.800 -0.036 0.000 2.143 399 G HA2 -0.233 3.727 3.960 0.000 0.000 0.248 399 G HA3 -0.233 3.727 3.960 0.000 0.000 0.248 399 G C 0.147 175.061 174.900 0.024 0.000 0.991 399 G CA -0.125 44.984 45.100 0.016 0.000 0.689 399 G HN 0.446 nan 8.290 nan 0.000 0.522 400 L N -1.250 119.977 121.223 0.007 0.000 2.456 400 L HA 0.481 4.821 4.340 0.000 0.000 0.246 400 L C 2.007 178.879 176.870 0.004 0.000 1.238 400 L CA -0.057 54.791 54.840 0.012 0.000 0.826 400 L CB 0.318 42.380 42.059 0.004 0.000 1.150 400 L HN 0.103 nan 8.230 nan 0.000 0.514 401 L N -0.673 120.550 121.223 -0.001 0.000 2.953 401 L HA 0.227 4.567 4.340 0.000 0.000 0.258 401 L C 0.019 176.883 176.870 -0.010 0.000 1.100 401 L CA 0.156 54.992 54.840 -0.006 0.000 0.971 401 L CB 0.444 42.499 42.059 -0.007 0.000 1.474 401 L HN 0.530 nan 8.230 nan 0.000 0.540 402 N N -0.126 118.567 118.700 -0.013 0.000 2.727 402 N HA 0.186 4.926 4.740 0.000 0.000 0.252 402 N C 0.369 175.873 175.510 -0.010 0.000 1.283 402 N CA -0.037 53.005 53.050 -0.014 0.000 0.782 402 N CB 1.276 39.751 38.487 -0.021 0.000 1.199 402 N HN -0.219 nan 8.380 nan 0.000 0.520 403 V N 2.220 122.130 119.914 -0.005 0.000 2.626 403 V HA -0.165 3.955 4.120 0.000 0.000 0.252 403 V C 2.423 178.520 176.094 0.004 0.000 1.067 403 V CA 1.438 63.737 62.300 -0.000 0.000 1.081 403 V CB -0.353 31.470 31.823 -0.001 0.000 0.686 403 V HN 0.576 nan 8.190 nan 0.000 0.468 404 K N 0.434 120.834 120.400 0.001 0.000 2.020 404 K HA -0.204 4.116 4.320 0.000 0.000 0.212 404 K C -0.111 176.494 176.600 0.007 0.000 1.050 404 K CA 2.139 58.429 56.287 0.005 0.000 0.929 404 K CB -1.137 31.364 32.500 0.002 0.000 0.714 404 K HN 0.413 nan 8.250 nan 0.000 0.443 405 P HA -0.172 nan 4.420 nan 0.000 0.214 405 P C 1.326 178.635 177.300 0.014 0.000 1.163 405 P CA 1.466 64.567 63.100 0.002 0.000 0.889 405 P CB -0.056 31.635 31.700 -0.015 0.000 0.790 406 I N -0.228 120.351 120.570 0.014 0.000 2.087 406 I HA -0.306 3.864 4.170 0.000 0.000 0.240 406 I C 2.437 178.580 176.117 0.045 0.000 1.054 406 I CA 1.812 63.133 61.300 0.036 0.000 1.311 406 I CB -0.851 37.170 38.000 0.034 0.000 1.024 406 I HN 0.019 nan 8.210 nan 0.000 0.402 407 E N 0.604 120.825 120.200 0.034 0.000 2.085 407 E HA -0.250 4.100 4.350 0.000 0.000 0.194 407 E C 1.761 178.386 176.600 0.041 0.000 0.994 407 E CA 1.531 57.953 56.400 0.037 0.000 0.801 407 E CB -0.190 29.527 29.700 0.028 0.000 0.743 407 E HN 0.509 nan 8.360 nan 0.000 0.453 408 D N 0.365 120.785 120.400 0.033 0.000 2.218 408 D HA -0.119 4.521 4.640 0.000 0.000 0.204 408 D C 1.930 178.256 176.300 0.043 0.000 0.976 408 D CA 0.782 54.802 54.000 0.033 0.000 0.853 408 D CB -0.068 40.747 40.800 0.024 0.000 0.939 408 D HN 0.251 nan 8.370 nan 0.000 0.481 409 I N 0.373 120.973 120.570 0.050 0.000 2.235 409 I HA -0.208 3.962 4.170 0.000 0.000 0.241 409 I C 2.617 178.779 176.117 0.074 0.000 1.085 409 I CA 0.626 61.965 61.300 0.064 0.000 1.378 409 I CB -0.208 37.839 38.000 0.077 0.000 1.076 409 I HN -0.086 nan 8.210 nan 0.000 0.415 410 Q N 0.876 120.721 119.800 0.076 0.000 2.152 410 Q HA -0.330 4.010 4.340 0.000 0.000 0.206 410 Q C 1.730 177.784 176.000 0.090 0.000 0.985 410 Q CA 2.490 58.344 55.803 0.084 0.000 0.863 410 Q CB -0.099 28.684 28.738 0.074 0.000 0.904 410 Q HN 0.446 nan 8.270 nan 0.000 0.422 411 D N -0.004 120.442 120.400 0.077 0.000 2.104 411 D HA -0.215 4.425 4.640 0.000 0.000 0.194 411 D C 1.771 178.114 176.300 0.073 0.000 0.994 411 D CA 1.490 55.535 54.000 0.076 0.000 0.830 411 D CB -0.360 40.474 40.800 0.057 0.000 0.959 411 D HN 0.237 nan 8.370 nan 0.000 0.452 412 N N -0.155 118.583 118.700 0.063 0.000 2.166 412 N HA -0.122 4.618 4.740 0.000 0.000 0.186 412 N C 2.069 177.622 175.510 0.071 0.000 1.019 412 N CA 0.678 53.762 53.050 0.057 0.000 0.856 412 N CB -0.216 38.303 38.487 0.053 0.000 0.993 412 N HN 0.315 nan 8.380 nan 0.000 0.426 413 L N 0.594 121.871 121.223 0.091 0.000 2.027 413 L HA -0.117 4.223 4.340 0.000 0.000 0.206 413 L C 2.442 179.394 176.870 0.137 0.000 1.074 413 L CA 0.730 55.638 54.840 0.113 0.000 0.745 413 L CB -0.402 41.728 42.059 0.119 0.000 0.898 413 L HN 0.152 nan 8.230 nan 0.000 0.433 414 L N -0.806 120.511 121.223 0.157 0.000 2.127 414 L HA -0.263 4.077 4.340 0.000 0.000 0.211 414 L C 2.674 179.607 176.870 0.106 0.000 1.089 414 L CA 1.273 56.256 54.840 0.239 0.000 0.757 414 L CB -0.442 41.784 42.059 0.278 0.000 0.899 414 L HN 0.378 nan 8.230 nan 0.000 0.434 415 Q N -0.469 119.353 119.800 0.038 0.000 1.990 415 Q HA -0.173 4.167 4.340 0.000 0.000 0.200 415 Q C 2.514 178.481 176.000 -0.054 0.000 0.980 415 Q CA 1.519 57.292 55.803 -0.048 0.000 0.832 415 Q CB -0.310 28.419 28.738 -0.015 0.000 0.897 415 Q HN 0.545 nan 8.270 nan 0.000 0.427 416 A N 1.032 123.859 122.820 0.013 0.000 1.927 416 A HA -0.227 4.093 4.320 0.000 0.000 0.220 416 A C 2.047 179.648 177.584 0.029 0.000 1.185 416 A CA 1.536 53.590 52.037 0.028 0.000 0.639 416 A CB -0.722 18.319 19.000 0.068 0.000 0.820 416 A HN 0.358 nan 8.150 nan 0.000 0.451 417 L N -0.032 121.234 121.223 0.072 0.000 2.056 417 L HA -0.097 4.243 4.340 0.000 0.000 0.207 417 L C 2.252 179.129 176.870 0.012 0.000 1.078 417 L CA 2.628 57.546 54.840 0.130 0.000 0.749 417 L CB -0.840 41.406 42.059 0.310 0.000 0.901 417 L HN 0.620 nan 8.230 nan 0.000 0.433 418 E N -0.790 119.227 120.200 -0.304 0.000 2.085 418 E HA -0.281 4.069 4.350 0.000 0.000 0.194 418 E C 2.218 178.647 176.600 -0.284 0.000 0.994 418 E CA 1.666 57.629 56.400 -0.728 0.000 0.801 418 E CB -0.233 28.751 29.700 -1.192 0.000 0.743 418 E HN 0.461 nan 8.360 nan 0.000 0.453 419 L N 1.110 122.228 121.223 -0.175 0.000 2.056 419 L HA -0.185 4.155 4.340 0.000 0.000 0.207 419 L C 2.517 179.361 176.870 -0.043 0.000 1.078 419 L CA 1.951 56.736 54.840 -0.092 0.000 0.749 419 L CB -0.550 41.471 42.059 -0.064 0.000 0.901 419 L HN 0.148 nan 8.230 nan 0.000 0.433 420 Q N -0.130 119.660 119.800 -0.017 0.000 2.112 420 Q HA -0.221 4.119 4.340 0.000 0.000 0.206 420 Q C 2.017 178.042 176.000 0.042 0.000 0.987 420 Q CA 2.279 58.088 55.803 0.010 0.000 0.858 420 Q CB -0.621 28.140 28.738 0.039 0.000 0.905 420 Q HN 0.635 nan 8.270 nan 0.000 0.420 421 L N -0.265 121.003 121.223 0.075 0.000 2.093 421 L HA -0.137 4.203 4.340 0.000 0.000 0.208 421 L C 2.331 179.279 176.870 0.131 0.000 1.085 421 L CA 1.461 56.397 54.840 0.160 0.000 0.755 421 L CB -0.380 41.764 42.059 0.143 0.000 0.904 421 L HN 0.229 nan 8.230 nan 0.000 0.435 422 K N 0.082 120.505 120.400 0.038 0.000 2.103 422 K HA -0.079 4.241 4.320 0.000 0.000 0.204 422 K C 2.043 178.642 176.600 -0.003 0.000 1.052 422 K CA 0.971 57.269 56.287 0.018 0.000 0.945 422 K CB -0.019 32.470 32.500 -0.018 0.000 0.722 422 K HN 0.243 nan 8.250 nan 0.000 0.443 423 L N 0.510 121.717 121.223 -0.027 0.000 2.049 423 L HA -0.074 4.266 4.340 0.000 0.000 0.203 423 L C 2.175 178.974 176.870 -0.118 0.000 1.074 423 L CA 1.062 55.867 54.840 -0.059 0.000 0.749 423 L CB -0.497 41.527 42.059 -0.058 0.000 0.907 423 L HN 0.230 nan 8.230 nan 0.000 0.439 424 N N -1.060 117.537 118.700 -0.173 0.000 2.520 424 N HA -0.129 4.611 4.740 0.000 0.000 0.185 424 N C -0.116 174.904 175.510 -0.816 0.000 1.068 424 N CA 0.385 53.179 53.050 -0.428 0.000 0.911 424 N CB 0.253 38.485 38.487 -0.425 0.000 0.961 424 N HN 0.387 nan 8.380 nan 0.000 0.446 425 H N -1.772 117.273 119.070 -0.040 0.000 2.696 425 H HA 0.157 4.713 4.556 -0.000 0.000 0.221 425 H C -2.156 173.155 175.328 -0.029 0.000 1.399 425 H CA -1.051 54.974 56.048 -0.037 0.000 1.408 425 H CB 1.462 31.199 29.762 -0.042 0.000 1.853 425 H HN 0.186 nan 8.280 nan 0.000 0.546 426 P HA -0.212 nan 4.420 nan 0.000 0.214 426 P C 1.787 179.103 177.300 0.027 0.000 1.163 426 P CA 1.750 64.859 63.100 0.015 0.000 0.883 426 P CB 0.372 32.066 31.700 -0.010 0.000 0.788 427 E N 0.391 120.606 120.200 0.026 0.000 2.086 427 E HA -0.190 4.160 4.350 0.000 0.000 0.205 427 E C 0.467 177.083 176.600 0.026 0.000 1.027 427 E CA 1.450 57.863 56.400 0.023 0.000 0.830 427 E CB -1.240 28.473 29.700 0.023 0.000 0.751 427 E HN 0.231 nan 8.360 nan 0.000 0.456 428 S N 1.087 116.813 115.700 0.043 0.000 2.430 428 S HA 0.237 4.707 4.470 0.000 0.000 0.282 428 S C -0.107 174.500 174.600 0.012 0.000 1.186 428 S CA -0.623 57.586 58.200 0.014 0.000 1.060 428 S CB 1.490 64.678 63.200 -0.020 0.000 0.966 428 S HN 0.261 nan 8.310 nan 0.000 0.501 429 S N 3.058 118.761 115.700 0.004 0.000 2.548 429 S HA 0.144 4.614 4.470 0.000 0.000 0.277 429 S C 0.562 175.169 174.600 0.011 0.000 1.315 429 S CA -0.234 57.973 58.200 0.011 0.000 1.050 429 S CB -0.160 63.045 63.200 0.007 0.000 0.918 429 S HN 0.792 nan 8.310 nan 0.000 0.497 430 Q N 1.401 121.221 119.800 0.034 0.000 2.461 430 Q HA -0.213 4.127 4.340 0.000 0.000 0.273 430 Q C 0.612 176.634 176.000 0.036 0.000 1.163 430 Q CA 0.598 56.431 55.803 0.051 0.000 0.929 430 Q CB -2.033 26.724 28.738 0.031 0.000 1.334 430 Q HN 0.779 nan 8.270 nan 0.000 0.499 431 L N -0.726 120.513 121.223 0.026 0.000 2.042 431 L HA -0.121 4.219 4.340 0.000 0.000 0.210 431 L C 1.864 178.741 176.870 0.011 0.000 1.076 431 L CA 2.238 57.058 54.840 -0.033 0.000 0.749 431 L CB -0.516 41.494 42.059 -0.082 0.000 0.893 431 L HN 0.358 nan 8.230 nan 0.000 0.432 432 F N 0.422 120.341 119.950 -0.052 0.000 2.120 432 F HA -0.255 4.273 4.527 0.001 0.000 0.300 432 F C 2.287 178.085 175.800 -0.004 0.000 1.095 432 F CA 1.598 59.587 58.000 -0.019 0.000 1.249 432 F CB -0.830 38.175 39.000 0.007 0.000 0.995 432 F HN 0.173 nan 8.300 nan 0.000 0.480 433 A N 0.139 122.925 122.820 -0.057 0.000 1.898 433 A HA -0.187 4.133 4.320 0.000 0.000 0.216 433 A C 2.263 179.771 177.584 -0.127 0.000 1.181 433 A CA 1.790 53.752 52.037 -0.126 0.000 0.620 433 A CB -0.644 18.351 19.000 -0.009 0.000 0.819 433 A HN 0.462 nan 8.150 nan 0.000 0.442 434 K N -0.792 119.552 120.400 -0.093 0.000 2.097 434 K HA -0.093 4.227 4.320 0.000 0.000 0.206 434 K C 1.897 178.427 176.600 -0.115 0.000 1.049 434 K CA 1.303 57.535 56.287 -0.092 0.000 0.933 434 K CB -0.372 32.068 32.500 -0.100 0.000 0.717 434 K HN 0.388 nan 8.250 nan 0.000 0.442 435 L N 1.531 122.652 121.223 -0.170 0.000 2.046 435 L HA -0.128 4.212 4.340 0.000 0.000 0.208 435 L C 1.852 178.684 176.870 -0.064 0.000 1.077 435 L CA 1.511 56.234 54.840 -0.195 0.000 0.747 435 L CB -0.314 41.590 42.059 -0.258 0.000 0.896 435 L HN 0.118 nan 8.230 nan 0.000 0.432 436 L N -1.048 120.094 121.223 -0.135 0.000 2.083 436 L HA -0.225 4.115 4.340 0.000 0.000 0.209 436 L C 2.625 179.504 176.870 0.015 0.000 1.083 436 L CA 1.293 56.093 54.840 -0.067 0.000 0.752 436 L CB -0.581 41.333 42.059 -0.241 0.000 0.899 436 L HN 0.393 nan 8.230 nan 0.000 0.433 437 Q N -0.210 119.584 119.800 -0.010 0.000 2.170 437 Q HA -0.178 4.162 4.340 0.000 0.000 0.203 437 Q C 2.095 178.150 176.000 0.091 0.000 0.976 437 Q CA 0.988 56.807 55.803 0.027 0.000 0.858 437 Q CB 0.033 28.775 28.738 0.007 0.000 0.907 437 Q HN 0.306 nan 8.270 nan 0.000 0.433 438 K N 0.485 120.968 120.400 0.138 0.000 2.281 438 K HA -0.111 4.209 4.320 0.000 0.000 0.203 438 K C 1.813 178.594 176.600 0.302 0.000 1.046 438 K CA 1.071 57.525 56.287 0.277 0.000 0.938 438 K CB -0.209 32.520 32.500 0.382 0.000 0.737 438 K HN 0.400 nan 8.250 nan 0.000 0.458 439 M N 0.333 120.079 119.600 0.243 0.000 2.346 439 M HA -0.136 4.344 4.480 0.000 0.000 0.263 439 M C 1.752 178.095 176.300 0.071 0.000 1.064 439 M CA 1.492 56.898 55.300 0.177 0.000 1.083 439 M CB -0.770 31.911 32.600 0.134 0.000 1.399 439 M HN 0.033 nan 8.290 nan 0.000 0.435 440 T N 0.052 114.648 114.554 0.071 0.000 2.857 440 T HA -0.100 4.250 4.350 0.000 0.000 0.266 440 T C 1.075 175.776 174.700 0.002 0.000 1.048 440 T CA 1.490 63.606 62.100 0.026 0.000 1.139 440 T CB -0.388 68.501 68.868 0.034 0.000 0.874 440 T HN 0.385 nan 8.240 nan 0.000 0.455 441 D N 1.372 121.806 120.400 0.056 0.000 2.144 441 D HA -0.012 4.628 4.640 0.000 0.000 0.199 441 D C 1.992 178.123 176.300 -0.282 0.000 0.984 441 D CA 0.655 54.664 54.000 0.015 0.000 0.834 441 D CB -0.430 40.566 40.800 0.326 0.000 0.955 441 D HN 0.283 nan 8.370 nan 0.000 0.465 442 L N 0.242 121.272 121.223 -0.320 0.000 2.027 442 L HA -0.121 4.219 4.340 0.000 0.000 0.206 442 L C 2.533 179.187 176.870 -0.360 0.000 1.074 442 L CA 0.885 55.431 54.840 -0.490 0.000 0.745 442 L CB -0.294 41.591 42.059 -0.291 0.000 0.898 442 L HN -0.018 nan 8.230 nan 0.000 0.433 443 R N 0.235 120.616 120.500 -0.199 0.000 2.097 443 R HA -0.218 4.122 4.340 0.000 0.000 0.236 443 R C 2.203 178.407 176.300 -0.160 0.000 1.135 443 R CA 1.663 57.673 56.100 -0.150 0.000 0.934 443 R CB -0.886 29.364 30.300 -0.083 0.000 0.846 443 R HN 0.433 nan 8.270 nan 0.000 0.431 444 Q N 0.099 119.821 119.800 -0.131 0.000 2.014 444 Q HA -0.174 4.166 4.340 0.000 0.000 0.207 444 Q C 2.198 178.114 176.000 -0.140 0.000 0.993 444 Q CA 1.822 57.563 55.803 -0.104 0.000 0.850 444 Q CB -0.329 28.370 28.738 -0.064 0.000 0.916 444 Q HN 0.136 nan 8.270 nan 0.000 0.417 445 I N -0.565 119.874 120.570 -0.217 0.000 2.113 445 I HA -0.326 3.844 4.170 0.000 0.000 0.242 445 I C 2.082 178.017 176.117 -0.305 0.000 1.064 445 I CA 1.236 62.380 61.300 -0.259 0.000 1.320 445 I CB -0.614 37.103 38.000 -0.471 0.000 1.028 445 I HN 0.074 nan 8.210 nan 0.000 0.406 446 V N 0.290 119.926 119.914 -0.464 0.000 2.295 446 V HA -0.319 3.801 4.120 0.000 0.000 0.246 446 V C 2.629 178.635 176.094 -0.147 0.000 1.049 446 V CA 2.394 64.445 62.300 -0.414 0.000 1.024 446 V CB -1.476 30.106 31.823 -0.402 0.000 0.648 446 V HN 0.692 nan 8.190 nan 0.000 0.447 447 T N -1.579 112.904 114.554 -0.118 0.000 2.720 447 T HA -0.312 4.038 4.350 0.000 0.000 0.268 447 T C 1.749 176.433 174.700 -0.027 0.000 1.037 447 T CA 1.986 64.050 62.100 -0.060 0.000 1.144 447 T CB -0.450 68.384 68.868 -0.057 0.000 0.864 447 T HN 0.573 nan 8.240 nan 0.000 0.444 448 E N 0.412 120.596 120.200 -0.026 0.000 2.038 448 E HA -0.277 4.073 4.350 0.000 0.000 0.195 448 E C 2.168 178.788 176.600 0.032 0.000 1.000 448 E CA 1.551 57.943 56.400 -0.013 0.000 0.803 448 E CB -0.281 29.413 29.700 -0.009 0.000 0.750 448 E HN 0.844 nan 8.360 nan 0.000 0.448 449 H N -0.306 118.793 119.070 0.048 0.000 2.319 449 H HA -0.117 4.439 4.556 0.000 0.000 0.299 449 H C 1.793 177.238 175.328 0.196 0.000 1.092 449 H CA 2.131 58.319 56.048 0.234 0.000 1.302 449 H CB -0.146 29.821 29.762 0.342 0.000 1.373 449 H HN 0.049 nan 8.280 nan 0.000 0.497 450 V N 1.461 121.463 119.914 0.147 0.000 3.026 450 V HA -0.216 3.904 4.120 0.000 0.000 0.265 450 V C 2.092 178.176 176.094 -0.016 0.000 1.121 450 V CA 1.398 63.732 62.300 0.055 0.000 1.142 450 V CB -0.460 31.372 31.823 0.015 0.000 0.730 450 V HN 0.503 nan 8.190 nan 0.000 0.503 451 Q N 0.365 120.135 119.800 -0.049 0.000 1.961 451 Q HA -0.041 4.299 4.340 0.000 0.000 0.197 451 Q C 2.301 178.213 176.000 -0.147 0.000 0.977 451 Q CA 1.270 57.019 55.803 -0.091 0.000 0.830 451 Q CB -0.720 27.954 28.738 -0.106 0.000 0.896 451 Q HN 0.565 nan 8.270 nan 0.000 0.437 452 L N 0.864 121.924 121.223 -0.272 0.000 2.189 452 L HA -0.175 4.165 4.340 0.000 0.000 0.214 452 L C 2.409 179.185 176.870 -0.157 0.000 1.097 452 L CA 1.148 55.730 54.840 -0.431 0.000 0.764 452 L CB -1.149 40.191 42.059 -1.200 0.000 0.900 452 L HN 0.091 nan 8.230 nan 0.000 0.436 453 L N -0.119 121.100 121.223 -0.008 0.000 2.127 453 L HA -0.245 4.095 4.340 0.000 0.000 0.211 453 L C 2.887 179.745 176.870 -0.021 0.000 1.089 453 L CA 1.685 56.542 54.840 0.028 0.000 0.757 453 L CB -0.293 41.782 42.059 0.028 0.000 0.899 453 L HN 0.619 nan 8.230 nan 0.000 0.434 454 Q N -1.365 118.406 119.800 -0.048 0.000 2.302 454 Q HA -0.078 4.262 4.340 0.000 0.000 0.202 454 Q C 1.966 177.917 176.000 -0.081 0.000 0.936 454 Q CA 0.978 56.754 55.803 -0.045 0.000 0.886 454 Q CB -0.127 28.589 28.738 -0.037 0.000 0.986 454 Q HN 0.309 nan 8.270 nan 0.000 0.487 455 V N 1.640 121.475 119.914 -0.130 0.000 2.407 455 V HA -0.224 3.896 4.120 0.000 0.000 0.248 455 V C 2.285 178.270 176.094 -0.183 0.000 1.055 455 V CA 1.558 63.759 62.300 -0.166 0.000 1.049 455 V CB -0.450 31.227 31.823 -0.243 0.000 0.662 455 V HN 0.394 nan 8.190 nan 0.000 0.455 456 I N -0.339 120.102 120.570 -0.215 0.000 3.001 456 I HA -0.071 4.099 4.170 0.000 0.000 0.268 456 I C 1.617 177.656 176.117 -0.130 0.000 1.267 456 I CA 0.690 61.830 61.300 -0.268 0.000 1.472 456 I CB -0.052 37.715 38.000 -0.388 0.000 1.089 456 I HN 0.122 nan 8.210 nan 0.000 0.468 457 K N 1.680 122.036 120.400 -0.073 0.000 2.743 457 K HA 0.012 4.332 4.320 0.000 0.000 0.219 457 K C 0.161 176.753 176.600 -0.013 0.000 1.003 457 K CA 0.557 56.835 56.287 -0.016 0.000 1.156 457 K CB -0.491 32.009 32.500 0.000 0.000 0.932 457 K HN 0.338 nan 8.250 nan 0.000 0.490 458 K N -0.045 120.336 120.400 -0.031 0.000 2.972 458 K HA 0.145 4.465 4.320 0.000 0.000 0.209 458 K C -0.375 176.226 176.600 0.002 0.000 1.128 458 K CA -0.034 56.242 56.287 -0.018 0.000 1.024 458 K CB 1.107 33.584 32.500 -0.038 0.000 0.754 458 K HN -0.054 nan 8.250 nan 0.000 0.454 459 T N -0.163 114.410 114.554 0.030 0.000 2.565 459 T HA 0.050 4.400 4.350 0.000 0.000 0.266 459 T C -0.719 174.043 174.700 0.103 0.000 0.905 459 T CA -0.822 61.332 62.100 0.089 0.000 1.122 459 T CB 1.031 69.995 68.868 0.160 0.000 1.437 459 T HN 0.407 nan 8.240 nan 0.000 0.506 460 E N 0.583 120.870 120.200 0.145 0.000 2.202 460 E HA -0.221 4.129 4.350 0.000 0.000 0.214 460 E C -0.335 176.300 176.600 0.058 0.000 1.303 460 E CA 0.878 57.349 56.400 0.118 0.000 0.714 460 E CB -2.297 27.502 29.700 0.165 0.000 1.130 460 E HN 0.676 nan 8.360 nan 0.000 0.356 467 P HA -0.150 nan 4.420 nan 0.000 0.218 467 P C 1.681 179.045 177.300 0.107 0.000 1.150 467 P CA 1.563 64.767 63.100 0.173 0.000 0.841 467 P CB -0.027 31.742 31.700 0.116 0.000 0.784 468 L N -1.993 119.277 121.223 0.079 0.000 2.375 468 L HA 0.042 4.382 4.340 0.000 0.000 0.215 468 L C 2.015 178.916 176.870 0.052 0.000 1.108 468 L CA 1.006 55.878 54.840 0.054 0.000 0.830 468 L CB -1.202 40.883 42.059 0.044 0.000 0.959 468 L HN -0.142 nan 8.230 nan 0.000 0.457 469 L N -0.158 121.078 121.223 0.022 0.000 1.971 469 L HA -0.296 4.044 4.340 0.000 0.000 0.215 469 L C 2.600 179.562 176.870 0.153 0.000 1.072 469 L CA 2.412 57.267 54.840 0.026 0.000 0.758 469 L CB -0.846 41.041 42.059 -0.286 0.000 0.889 469 L HN 0.547 nan 8.230 nan 0.000 0.433 470 Q N -0.692 119.134 119.800 0.042 0.000 2.047 470 Q HA -0.368 3.972 4.340 0.000 0.000 0.211 470 Q C 2.166 178.273 176.000 0.180 0.000 1.005 470 Q CA 2.527 58.414 55.803 0.139 0.000 0.866 470 Q CB -0.386 28.427 28.738 0.125 0.000 0.938 470 Q HN 0.593 nan 8.270 nan 0.000 0.414 471 E N 0.499 120.756 120.200 0.094 0.000 2.130 471 E HA -0.172 4.178 4.350 0.000 0.000 0.196 471 E C 1.657 178.230 176.600 -0.045 0.000 0.998 471 E CA 1.578 57.998 56.400 0.033 0.000 0.806 471 E CB -0.342 29.365 29.700 0.011 0.000 0.738 471 E HN 0.613 nan 8.360 nan 0.000 0.459 472 I N 0.007 120.507 120.570 -0.117 0.000 3.241 472 I HA -0.135 4.035 4.170 0.000 0.000 0.280 472 I C -0.105 175.470 176.117 -0.903 0.000 1.320 472 I CA 0.476 61.471 61.300 -0.508 0.000 1.413 472 I CB -0.285 37.311 38.000 -0.673 0.000 1.060 472 I HN 0.064 nan 8.210 nan 0.000 0.500 473 Y N 0.000 120.284 120.300 -0.027 0.000 2.660 473 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 473 Y CA 0.000 58.092 58.100 -0.014 0.000 1.940 473 Y CB 0.000 38.450 38.460 -0.017 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758