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 3adv_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGXXXDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQXXXKE 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 56.399 56.400 -0.001 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 208 S N 0.896 116.593 115.700 -0.005 0.000 2.469 208 S HA -0.031 4.439 4.470 0.000 0.000 0.238 208 S C 1.691 176.289 174.600 -0.003 0.000 0.998 208 S CA 1.643 59.839 58.200 -0.007 0.000 0.957 208 S CB -0.099 63.095 63.200 -0.010 0.000 0.764 208 S HN 0.385 nan 8.310 nan 0.000 0.514 209 A N 0.862 123.683 122.820 0.000 0.000 1.903 209 A HA 0.042 4.362 4.320 0.000 0.000 0.213 209 A C 1.832 179.421 177.584 0.009 0.000 1.185 209 A CA 1.465 53.505 52.037 0.005 0.000 0.628 209 A CB -0.998 18.005 19.000 0.005 0.000 0.830 209 A HN 0.626 nan 8.150 nan 0.000 0.446 210 D N -0.662 119.742 120.400 0.007 0.000 2.182 210 D HA -0.149 4.491 4.640 0.000 0.000 0.201 210 D C 1.651 177.958 176.300 0.013 0.000 0.986 210 D CA 1.005 55.009 54.000 0.007 0.000 0.847 210 D CB -0.075 40.726 40.800 0.003 0.000 0.942 210 D HN 0.195 nan 8.370 nan 0.000 0.467 211 L N 0.498 121.728 121.223 0.011 0.000 2.027 211 L HA -0.000 4.340 4.340 0.000 0.000 0.206 211 L C 2.412 179.297 176.870 0.026 0.000 1.074 211 L CA 1.348 56.197 54.840 0.015 0.000 0.745 211 L CB -0.733 41.327 42.059 0.002 0.000 0.898 211 L HN 0.040 nan 8.230 nan 0.000 0.433 212 R N -0.623 119.888 120.500 0.019 0.000 2.096 212 R HA -0.068 4.273 4.340 0.000 0.000 0.235 212 R C 2.127 178.455 176.300 0.047 0.000 1.127 212 R CA 1.302 57.417 56.100 0.025 0.000 0.968 212 R CB -0.914 29.394 30.300 0.013 0.000 0.861 212 R HN 0.398 nan 8.270 nan 0.000 0.440 213 A N 1.183 124.031 122.820 0.047 0.000 1.877 213 A HA -0.155 4.166 4.320 0.000 0.000 0.216 213 A C 2.178 179.822 177.584 0.100 0.000 1.186 213 A CA 1.113 53.190 52.037 0.066 0.000 0.620 213 A CB -0.543 18.482 19.000 0.042 0.000 0.822 213 A HN 0.221 nan 8.150 nan 0.000 0.443 214 L N -0.123 121.145 121.223 0.075 0.000 2.017 214 L HA -0.082 4.258 4.340 0.000 0.000 0.208 214 L C 2.665 179.629 176.870 0.158 0.000 1.073 214 L CA 2.251 57.148 54.840 0.095 0.000 0.745 214 L CB -0.974 41.120 42.059 0.058 0.000 0.894 214 L HN 0.358 nan 8.230 nan 0.000 0.432 215 A N -0.340 122.554 122.820 0.123 0.000 1.865 215 A HA -0.286 4.034 4.320 0.000 0.000 0.217 215 A C 2.370 180.059 177.584 0.175 0.000 1.191 215 A CA 2.155 54.271 52.037 0.132 0.000 0.623 215 A CB -0.735 18.310 19.000 0.075 0.000 0.826 215 A HN 0.459 nan 8.150 nan 0.000 0.444 216 K N -0.424 120.069 120.400 0.155 0.000 2.063 216 K HA -0.223 4.097 4.320 0.000 0.000 0.208 216 K C 2.027 178.771 176.600 0.240 0.000 1.048 216 K CA 2.131 58.530 56.287 0.187 0.000 0.928 216 K CB -0.681 31.901 32.500 0.135 0.000 0.713 216 K HN 0.698 nan 8.250 nan 0.000 0.442 217 H N 0.428 119.579 119.070 0.134 0.000 2.290 217 H HA -0.106 4.450 4.556 0.001 0.000 0.298 217 H C 1.932 177.355 175.328 0.160 0.000 1.087 217 H CA 2.248 58.367 56.048 0.119 0.000 1.291 217 H CB -0.126 29.683 29.762 0.077 0.000 1.369 217 H HN 0.211 nan 8.280 nan 0.000 0.492 218 L N -0.261 121.132 121.223 0.283 0.000 2.046 218 L HA -0.233 4.108 4.340 0.000 0.000 0.208 218 L C 2.721 179.801 176.870 0.350 0.000 1.077 218 L CA 1.553 56.583 54.840 0.317 0.000 0.747 218 L CB -0.774 41.492 42.059 0.345 0.000 0.896 218 L HN 0.271 nan 8.230 nan 0.000 0.432 219 Y N 1.245 121.638 120.300 0.155 0.000 2.097 219 Y HA -0.307 4.243 4.550 0.000 0.000 0.282 219 Y C 2.347 178.345 175.900 0.163 0.000 1.152 219 Y CA 1.829 59.997 58.100 0.112 0.000 1.136 219 Y CB -0.347 38.143 38.460 0.049 0.000 0.975 219 Y HN 0.214 nan 8.280 nan 0.000 0.498 220 D N -0.689 119.726 120.400 0.025 0.000 2.104 220 D HA -0.225 4.416 4.640 0.000 0.000 0.194 220 D C 2.464 178.706 176.300 -0.097 0.000 0.994 220 D CA 1.787 55.730 54.000 -0.095 0.000 0.830 220 D CB -0.736 40.048 40.800 -0.027 0.000 0.959 220 D HN 0.389 nan 8.370 nan 0.000 0.452 221 S N -0.744 114.925 115.700 -0.052 0.000 2.382 221 S HA -0.230 4.240 4.470 0.000 0.000 0.228 221 S C 2.063 176.767 174.600 0.173 0.000 1.027 221 S CA 0.928 59.138 58.200 0.017 0.000 0.991 221 S CB -0.453 62.738 63.200 -0.015 0.000 0.823 221 S HN 0.362 nan 8.310 nan 0.000 0.469 222 Y N 1.543 121.909 120.300 0.110 0.000 2.181 222 Y HA -0.025 4.526 4.550 0.001 0.000 0.288 222 Y C 1.942 177.801 175.900 -0.068 0.000 1.146 222 Y CA 1.535 59.620 58.100 -0.026 0.000 1.164 222 Y CB -0.329 38.108 38.460 -0.039 0.000 0.982 222 Y HN 0.244 nan 8.280 nan 0.000 0.515 223 I N 0.874 121.447 120.570 0.005 0.000 2.361 223 I HA -0.253 3.917 4.170 0.000 0.000 0.251 223 I C 1.955 177.992 176.117 -0.132 0.000 1.133 223 I CA 1.530 62.763 61.300 -0.111 0.000 1.413 223 I CB -0.953 36.898 38.000 -0.249 0.000 1.073 223 I HN 0.353 nan 8.210 nan 0.000 0.424 224 K N -0.124 120.194 120.400 -0.137 0.000 2.243 224 K HA 0.028 4.348 4.320 0.000 0.000 0.201 224 K C 2.112 178.584 176.600 -0.212 0.000 1.051 224 K CA 0.891 57.095 56.287 -0.139 0.000 0.970 224 K CB 0.092 32.527 32.500 -0.107 0.000 0.755 224 K HN 0.134 nan 8.250 nan 0.000 0.465 225 S N 0.293 115.781 115.700 -0.355 0.000 2.458 225 S HA 0.113 4.583 4.470 0.000 0.000 0.223 225 S C 0.064 174.192 174.600 -0.787 0.000 1.019 225 S CA 0.376 58.214 58.200 -0.604 0.000 0.937 225 S CB 0.116 62.821 63.200 -0.824 0.000 0.788 225 S HN 0.052 nan 8.310 nan 0.000 0.511 226 F N 1.648 121.406 119.950 -0.321 0.000 2.361 226 F HA 0.427 4.954 4.527 0.000 0.000 0.364 226 F C -1.858 173.800 175.800 -0.236 0.000 1.117 226 F CA -2.641 55.152 58.000 -0.346 0.000 1.071 226 F CB 0.810 39.436 39.000 -0.623 0.000 1.188 226 F HN -0.092 nan 8.300 nan 0.000 0.464 227 P HA -0.167 nan 4.420 nan 0.000 0.210 227 P C 0.180 177.491 177.300 0.017 0.000 1.189 227 P CA 0.877 63.976 63.100 -0.003 0.000 0.920 227 P CB 0.264 31.968 31.700 0.007 0.000 0.782 228 L N 1.168 122.410 121.223 0.031 0.000 2.334 228 L HA 0.208 4.549 4.340 0.000 0.000 0.286 228 L C 0.421 177.309 176.870 0.029 0.000 1.108 228 L CA -0.199 54.663 54.840 0.037 0.000 0.875 228 L CB -0.905 41.181 42.059 0.044 0.000 1.246 228 L HN 0.026 nan 8.230 nan 0.000 0.439 229 T N 0.485 115.071 114.554 0.053 0.000 2.788 229 T HA 0.179 4.529 4.350 0.000 0.000 0.287 229 T C 1.088 175.860 174.700 0.121 0.000 1.007 229 T CA -0.227 61.934 62.100 0.101 0.000 1.005 229 T CB 0.837 69.805 68.868 0.167 0.000 1.012 229 T HN 0.639 nan 8.240 nan 0.000 0.530 230 K N 0.141 120.644 120.400 0.171 0.000 2.103 230 K HA 0.002 4.322 4.320 0.000 0.000 0.204 230 K C 2.443 179.114 176.600 0.119 0.000 1.052 230 K CA 0.992 57.363 56.287 0.140 0.000 0.945 230 K CB -0.805 31.787 32.500 0.154 0.000 0.722 230 K HN 0.711 nan 8.250 nan 0.000 0.443 231 A N 1.775 124.675 122.820 0.132 0.000 1.883 231 A HA -0.211 4.110 4.320 0.000 0.000 0.217 231 A C 1.908 179.544 177.584 0.086 0.000 1.186 231 A CA 1.820 53.920 52.037 0.105 0.000 0.624 231 A CB -0.386 18.687 19.000 0.122 0.000 0.822 231 A HN 0.323 nan 8.150 nan 0.000 0.444 232 K N -0.406 120.048 120.400 0.090 0.000 1.985 232 K HA -0.041 4.279 4.320 0.000 0.000 0.210 232 K C 2.399 179.041 176.600 0.070 0.000 1.047 232 K CA 1.143 57.473 56.287 0.073 0.000 0.932 232 K CB -0.444 32.098 32.500 0.070 0.000 0.716 232 K HN 0.410 nan 8.250 nan 0.000 0.439 233 A N 2.038 124.906 122.820 0.079 0.000 1.903 233 A HA -0.240 4.080 4.320 0.000 0.000 0.219 233 A C 2.119 179.750 177.584 0.079 0.000 1.191 233 A CA 1.653 53.741 52.037 0.085 0.000 0.638 233 A CB -0.459 18.597 19.000 0.094 0.000 0.823 233 A HN 0.153 nan 8.150 nan 0.000 0.451 234 R N -0.577 119.967 120.500 0.074 0.000 2.081 234 R HA -0.058 4.282 4.340 0.000 0.000 0.235 234 R C 2.509 178.834 176.300 0.041 0.000 1.131 234 R CA 1.438 57.574 56.100 0.060 0.000 0.960 234 R CB -1.429 28.904 30.300 0.056 0.000 0.856 234 R HN 0.556 nan 8.270 nan 0.000 0.436 235 A N 1.553 124.398 122.820 0.041 0.000 1.873 235 A HA -0.184 4.136 4.320 0.000 0.000 0.218 235 A C 2.364 179.960 177.584 0.019 0.000 1.193 235 A CA 1.702 53.756 52.037 0.029 0.000 0.629 235 A CB -0.711 18.310 19.000 0.034 0.000 0.826 235 A HN 0.232 nan 8.150 nan 0.000 0.447 236 I N -0.457 120.130 120.570 0.028 0.000 2.163 236 I HA -0.277 3.894 4.170 0.000 0.000 0.243 236 I C 2.350 178.459 176.117 -0.013 0.000 1.085 236 I CA 1.307 62.618 61.300 0.018 0.000 1.347 236 I CB -0.419 37.606 38.000 0.043 0.000 1.044 236 I HN 0.286 nan 8.210 nan 0.000 0.408 237 L N 0.205 121.430 121.223 0.003 0.000 2.191 237 L HA -0.179 4.162 4.340 0.000 0.000 0.212 237 L C 2.485 179.316 176.870 -0.066 0.000 1.103 237 L CA 1.679 56.496 54.840 -0.037 0.000 0.769 237 L CB -0.867 41.216 42.059 0.040 0.000 0.908 237 L HN 0.521 nan 8.230 nan 0.000 0.438 238 T N -3.539 110.996 114.554 -0.032 0.000 3.608 238 T HA 0.396 4.746 4.350 0.000 0.000 0.213 238 T C 0.758 175.435 174.700 -0.037 0.000 0.897 238 T CA 0.315 62.395 62.100 -0.033 0.000 1.533 238 T CB -0.186 68.675 68.868 -0.012 0.000 1.504 238 T HN 0.195 nan 8.240 nan 0.000 0.446 244 K N 2.261 122.669 120.400 0.013 0.000 2.296 244 K HA 0.568 4.888 4.320 0.000 0.000 0.257 244 K C -0.308 176.305 176.600 0.021 0.000 1.088 244 K CA -0.400 55.900 56.287 0.021 0.000 0.980 244 K CB 1.311 33.829 32.500 0.031 0.000 1.430 244 K HN -0.186 nan 8.250 nan 0.000 0.441 245 S N 4.034 119.739 115.700 0.008 0.000 2.563 245 S HA 0.038 4.509 4.470 0.000 0.000 0.294 245 S C -1.858 172.759 174.600 0.029 0.000 1.279 245 S CA -0.666 57.530 58.200 -0.006 0.000 1.069 245 S CB -0.198 62.984 63.200 -0.031 0.000 0.828 245 S HN 0.510 nan 8.310 nan 0.000 0.497 246 P HA 0.150 nan 4.420 nan 0.000 0.270 246 P C -0.381 176.993 177.300 0.123 0.000 1.223 246 P CA -0.511 62.650 63.100 0.102 0.000 0.785 246 P CB 0.344 32.116 31.700 0.119 0.000 0.923 247 F N 2.381 122.369 119.950 0.063 0.000 2.506 247 F HA 0.178 4.705 4.527 0.000 0.000 0.371 247 F C -0.264 175.594 175.800 0.096 0.000 1.078 247 F CA -0.084 57.953 58.000 0.063 0.000 1.195 247 F CB 0.301 39.327 39.000 0.043 0.000 1.099 247 F HN -0.055 nan 8.300 nan 0.000 0.548 248 V N 8.223 127.805 119.914 -0.554 0.000 2.498 248 V HA 0.220 4.340 4.120 0.000 0.000 0.279 248 V C 0.307 176.204 176.094 -0.327 0.000 1.048 248 V CA -0.540 61.643 62.300 -0.195 0.000 0.967 248 V CB 1.237 33.056 31.823 -0.006 0.000 0.988 248 V HN 0.547 nan 8.190 nan 0.000 0.473 249 I N 6.233 126.751 120.570 -0.086 0.000 2.405 249 I HA 0.272 4.442 4.170 0.000 0.000 0.280 249 I C 0.103 176.036 176.117 -0.305 0.000 1.027 249 I CA -0.366 60.777 61.300 -0.262 0.000 1.161 249 I CB 0.678 38.578 38.000 -0.167 0.000 1.300 249 I HN 0.831 nan 8.210 nan 0.000 0.463 250 Y N 2.903 123.032 120.300 -0.285 0.000 2.481 250 Y HA 0.430 4.981 4.550 0.000 0.000 0.247 250 Y C -0.097 175.649 175.900 -0.255 0.000 1.151 250 Y CA -0.787 57.203 58.100 -0.185 0.000 1.238 250 Y CB 0.001 38.414 38.460 -0.078 0.000 1.179 250 Y HN 0.546 nan 8.280 nan 0.000 0.524 251 D N -2.773 117.102 120.400 -0.875 0.000 2.879 251 D HA 0.100 4.740 4.640 0.000 0.000 0.346 251 D C 0.721 176.631 176.300 -0.649 0.000 1.390 251 D CA -0.626 53.047 54.000 -0.546 0.000 0.838 251 D CB 0.060 40.817 40.800 -0.072 0.000 1.416 251 D HN -0.173 nan 8.370 nan 0.000 0.493 252 M N 0.059 119.588 119.600 -0.118 0.000 2.082 252 M HA -0.098 4.382 4.480 0.000 0.000 0.258 252 M C 1.464 177.695 176.300 -0.116 0.000 1.071 252 M CA 1.973 57.259 55.300 -0.022 0.000 1.103 252 M CB -1.845 30.798 32.600 0.072 0.000 1.307 252 M HN 0.494 nan 8.290 nan 0.000 0.409 253 N N 0.393 119.023 118.700 -0.116 0.000 2.104 253 N HA -0.102 4.638 4.740 0.000 0.000 0.190 253 N C 1.741 177.170 175.510 -0.135 0.000 1.024 253 N CA 1.776 54.772 53.050 -0.090 0.000 0.853 253 N CB -0.279 38.184 38.487 -0.040 0.000 1.008 253 N HN 0.292 nan 8.380 nan 0.000 0.424 254 S N 0.538 116.024 115.700 -0.355 0.000 2.359 254 S HA -0.145 4.325 4.470 0.000 0.000 0.224 254 S C 1.827 176.400 174.600 -0.046 0.000 1.035 254 S CA 0.827 58.820 58.200 -0.346 0.000 1.018 254 S CB -0.555 62.044 63.200 -1.002 0.000 0.876 254 S HN 0.269 nan 8.310 nan 0.000 0.448 255 L N 1.314 122.408 121.223 -0.214 0.000 1.970 255 L HA -0.071 4.269 4.340 0.000 0.000 0.212 255 L C 2.336 179.226 176.870 0.033 0.000 1.071 255 L CA 1.865 56.674 54.840 -0.052 0.000 0.751 255 L CB -0.815 41.213 42.059 -0.053 0.000 0.889 255 L HN 0.165 nan 8.230 nan 0.000 0.432 256 M N -1.086 118.509 119.600 -0.008 0.000 2.151 256 M HA -0.342 4.138 4.480 0.000 0.000 0.256 256 M C 2.377 178.654 176.300 -0.038 0.000 1.072 256 M CA 2.654 57.946 55.300 -0.014 0.000 1.090 256 M CB -0.589 32.000 32.600 -0.018 0.000 1.294 256 M HN 0.452 nan 8.290 nan 0.000 0.415 257 M N -1.240 118.340 119.600 -0.033 0.000 2.229 257 M HA -0.070 4.411 4.480 0.000 0.000 0.264 257 M C 1.891 178.006 176.300 -0.308 0.000 1.063 257 M CA 1.830 57.070 55.300 -0.100 0.000 1.114 257 M CB -0.533 32.078 32.600 0.019 0.000 1.387 257 M HN 0.398 nan 8.290 nan 0.000 0.420 258 G N 0.031 108.663 108.800 -0.281 0.000 2.450 258 G HA2 -0.220 3.740 3.960 0.000 0.000 0.220 258 G HA3 -0.220 3.740 3.960 0.000 0.000 0.220 258 G C 1.226 176.181 174.900 0.092 0.000 1.130 258 G CA 0.954 45.834 45.100 -0.367 0.000 0.760 258 G HN 0.573 nan 8.290 nan 0.000 0.557 259 E N 0.879 121.117 120.200 0.065 0.000 2.051 259 E HA -0.130 4.220 4.350 0.000 0.000 0.192 259 E C 2.065 178.499 176.600 -0.276 0.000 0.991 259 E CA 1.413 57.654 56.400 -0.265 0.000 0.799 259 E CB -0.109 29.416 29.700 -0.292 0.000 0.748 259 E HN 0.685 nan 8.360 nan 0.000 0.449 260 D N -0.062 120.218 120.400 -0.199 0.000 2.340 260 D HA -0.048 4.593 4.640 0.000 0.000 0.220 260 D C 1.418 177.618 176.300 -0.167 0.000 1.039 260 D CA 0.335 54.229 54.000 -0.176 0.000 0.866 260 D CB 0.193 40.911 40.800 -0.137 0.000 0.913 260 D HN -0.094 nan 8.370 nan 0.000 0.523 261 K N 1.565 121.832 120.400 -0.221 0.000 2.293 261 K HA 0.136 4.457 4.320 0.000 0.000 0.198 261 K C 1.926 178.436 176.600 -0.150 0.000 1.066 261 K CA 0.943 57.075 56.287 -0.259 0.000 1.070 261 K CB -0.700 31.431 32.500 -0.616 0.000 1.374 261 K HN 0.118 nan 8.250 nan 0.000 0.461 262 I N -1.500 118.991 120.570 -0.131 0.000 2.623 262 I HA -0.166 4.005 4.170 0.000 0.000 0.261 262 I C -0.110 176.035 176.117 0.047 0.000 1.204 262 I CA 1.090 62.397 61.300 0.012 0.000 1.444 262 I CB -0.433 37.615 38.000 0.080 0.000 1.094 262 I HN 0.310 nan 8.210 nan 0.000 0.451 263 K N 1.555 121.961 120.400 0.010 0.000 3.162 263 K HA -0.210 4.110 4.320 0.000 0.000 0.268 263 K C 0.033 176.582 176.600 -0.084 0.000 1.062 263 K CA 0.883 57.111 56.287 -0.099 0.000 0.769 263 K CB -2.373 30.056 32.500 -0.118 0.000 1.274 263 K HN 0.760 nan 8.250 nan 0.000 0.478 264 F N -0.239 119.633 119.950 -0.129 0.000 2.778 264 F HA 0.211 4.738 4.527 0.000 0.000 0.295 264 F C 0.920 176.611 175.800 -0.182 0.000 1.262 264 F CA -0.613 57.329 58.000 -0.098 0.000 1.429 264 F CB -0.065 38.909 39.000 -0.043 0.000 1.072 264 F HN -0.029 nan 8.300 nan 0.000 0.514 265 K N 0.914 120.995 120.400 -0.532 0.000 3.006 265 K HA 0.010 4.331 4.320 0.000 0.000 0.265 265 K C 0.330 176.622 176.600 -0.512 0.000 1.279 265 K CA -0.004 55.952 56.287 -0.552 0.000 1.229 265 K CB -0.406 31.827 32.500 -0.445 0.000 1.555 265 K HN 0.489 nan 8.250 nan 0.000 0.300 266 H N 0.032 118.880 119.070 -0.370 0.000 2.788 266 H HA 0.023 4.580 4.556 0.001 0.000 0.262 266 H C 1.666 176.636 175.328 -0.597 0.000 0.968 266 H CA 0.721 56.502 56.048 -0.445 0.000 1.218 266 H CB 0.577 29.993 29.762 -0.576 0.000 1.443 266 H HN 0.490 nan 8.280 nan 0.000 0.478 267 I N -0.742 119.550 120.570 -0.464 0.000 2.512 267 I HA -0.015 4.155 4.170 0.000 0.000 0.247 267 I C 2.565 178.588 176.117 -0.157 0.000 1.094 267 I CA 1.224 62.338 61.300 -0.310 0.000 1.427 267 I CB -0.742 37.134 38.000 -0.206 0.000 1.149 267 I HN -0.070 nan 8.210 nan 0.000 0.438 268 T N -0.256 114.168 114.554 -0.217 0.000 2.737 268 T HA -0.039 4.311 4.350 0.000 0.000 0.269 268 T C -0.144 174.476 174.700 -0.133 0.000 1.040 268 T CA 1.453 63.443 62.100 -0.184 0.000 1.142 268 T CB -2.322 66.369 68.868 -0.295 0.000 0.861 268 T HN 0.259 nan 8.240 nan 0.000 0.456 269 P HA -0.049 nan 4.420 nan 0.000 0.219 269 P C 0.427 177.702 177.300 -0.041 0.000 1.145 269 P CA 0.651 63.693 63.100 -0.097 0.000 0.813 269 P CB -0.763 30.878 31.700 -0.098 0.000 0.771 270 L N -0.244 120.970 121.223 -0.014 0.000 2.546 270 L HA 0.031 4.372 4.340 0.000 0.000 0.272 270 L C 0.911 177.799 176.870 0.030 0.000 1.327 270 L CA -0.039 54.819 54.840 0.030 0.000 1.199 270 L CB -2.404 39.695 42.059 0.066 0.000 1.401 270 L HN 0.160 nan 8.230 nan 0.000 0.440 276 E N 3.291 123.467 120.200 -0.039 0.000 2.608 276 E HA -0.045 4.305 4.350 0.000 0.000 0.259 276 E C 1.061 177.611 176.600 -0.084 0.000 0.951 276 E CA 0.126 56.487 56.400 -0.065 0.000 0.945 276 E CB 0.917 30.561 29.700 -0.093 0.000 0.916 276 E HN 0.274 nan 8.360 nan 0.000 0.477 277 V N 3.170 123.044 119.914 -0.067 0.000 2.261 277 V HA -0.235 3.885 4.120 0.000 0.000 0.246 277 V C 2.185 178.195 176.094 -0.139 0.000 1.047 277 V CA 1.828 64.103 62.300 -0.041 0.000 1.015 277 V CB -1.422 30.427 31.823 0.044 0.000 0.642 277 V HN 0.802 nan 8.190 nan 0.000 0.446 278 A N 0.934 123.591 122.820 -0.271 0.000 1.927 278 A HA -0.194 4.126 4.320 0.000 0.000 0.220 278 A C 2.255 179.410 177.584 -0.716 0.000 1.185 278 A CA 2.669 54.395 52.037 -0.519 0.000 0.639 278 A CB -0.838 17.744 19.000 -0.696 0.000 0.820 278 A HN 0.644 nan 8.150 nan 0.000 0.451 279 I N -1.555 118.643 120.570 -0.620 0.000 2.353 279 I HA -0.190 3.980 4.170 0.000 0.000 0.248 279 I C 2.720 178.787 176.117 -0.084 0.000 1.119 279 I CA 1.083 62.155 61.300 -0.380 0.000 1.417 279 I CB -0.334 37.539 38.000 -0.212 0.000 1.078 279 I HN 0.279 nan 8.210 nan 0.000 0.421 280 R N 0.567 121.022 120.500 -0.074 0.000 2.115 280 R HA -0.022 4.318 4.340 0.000 0.000 0.226 280 R C 2.261 178.577 176.300 0.027 0.000 1.100 280 R CA 1.092 57.187 56.100 -0.008 0.000 0.980 280 R CB -0.110 30.187 30.300 -0.006 0.000 0.875 280 R HN 0.367 nan 8.270 nan 0.000 0.445 281 I N -0.087 120.496 120.570 0.022 0.000 2.233 281 I HA -0.247 3.923 4.170 0.000 0.000 0.243 281 I C 2.165 178.326 176.117 0.072 0.000 1.093 281 I CA 0.988 62.331 61.300 0.072 0.000 1.380 281 I CB -0.258 37.778 38.000 0.060 0.000 1.067 281 I HN 0.068 nan 8.210 nan 0.000 0.413 282 F N 2.135 122.043 119.950 -0.071 0.000 2.069 282 F HA -0.286 4.241 4.527 0.001 0.000 0.298 282 F C 2.593 178.386 175.800 -0.011 0.000 1.113 282 F CA 1.816 59.800 58.000 -0.027 0.000 1.214 282 F CB -0.565 38.446 39.000 0.019 0.000 0.978 282 F HN 0.046 nan 8.300 nan 0.000 0.474 283 Q N -0.012 119.689 119.800 -0.165 0.000 2.135 283 Q HA -0.149 4.191 4.340 0.000 0.000 0.204 283 Q C 2.520 178.385 176.000 -0.224 0.000 0.981 283 Q CA 1.398 57.032 55.803 -0.282 0.000 0.856 283 Q CB -0.862 27.835 28.738 -0.068 0.000 0.902 283 Q HN 0.632 nan 8.270 nan 0.000 0.425 284 G N 0.312 109.067 108.800 -0.075 0.000 2.418 284 G HA2 -0.310 3.651 3.960 0.000 0.000 0.217 284 G HA3 -0.310 3.651 3.960 0.000 0.000 0.217 284 G C 1.563 176.477 174.900 0.024 0.000 1.158 284 G CA 0.855 45.971 45.100 0.028 0.000 0.771 284 G HN 0.471 nan 8.290 nan 0.000 0.545 285 C N -0.002 119.259 119.300 -0.064 0.000 2.413 285 C HA -0.041 4.419 4.460 0.000 0.000 0.277 285 C C 2.964 177.887 174.990 -0.112 0.000 1.265 285 C CA 1.437 60.422 59.018 -0.055 0.000 1.752 285 C CB -0.730 26.981 27.740 -0.049 0.000 1.998 285 C HN 0.436 nan 8.230 nan 0.000 0.489 286 Q N -0.321 119.300 119.800 -0.298 0.000 2.050 286 Q HA -0.140 4.200 4.340 0.000 0.000 0.202 286 Q C 1.955 177.869 176.000 -0.144 0.000 0.980 286 Q CA 1.644 57.232 55.803 -0.359 0.000 0.840 286 Q CB -1.026 27.254 28.738 -0.763 0.000 0.898 286 Q HN 0.827 nan 8.270 nan 0.000 0.424 287 F N 1.922 121.766 119.950 -0.177 0.000 2.126 287 F HA -0.227 4.300 4.527 0.001 0.000 0.299 287 F C 2.384 178.204 175.800 0.033 0.000 1.096 287 F CA 1.575 59.605 58.000 0.049 0.000 1.255 287 F CB -0.014 39.029 39.000 0.071 0.000 0.997 287 F HN -0.019 nan 8.300 nan 0.000 0.479 288 R N 0.988 121.655 120.500 0.278 0.000 2.090 288 R HA -0.099 4.241 4.340 0.000 0.000 0.228 288 R C 2.467 178.768 176.300 0.002 0.000 1.110 288 R CA 1.892 58.092 56.100 0.167 0.000 0.973 288 R CB -1.221 29.173 30.300 0.157 0.000 0.869 288 R HN 0.435 nan 8.270 nan 0.000 0.440 289 S N -0.782 114.898 115.700 -0.033 0.000 2.382 289 S HA -0.089 4.381 4.470 0.000 0.000 0.228 289 S C 2.051 176.584 174.600 -0.112 0.000 1.027 289 S CA 1.276 59.422 58.200 -0.090 0.000 0.991 289 S CB -0.720 62.415 63.200 -0.108 0.000 0.823 289 S HN 0.086 nan 8.310 nan 0.000 0.469 290 V N 2.329 122.183 119.914 -0.100 0.000 2.407 290 V HA -0.151 3.969 4.120 0.000 0.000 0.248 290 V C 2.754 178.743 176.094 -0.175 0.000 1.055 290 V CA 2.084 64.312 62.300 -0.121 0.000 1.049 290 V CB -0.809 30.960 31.823 -0.089 0.000 0.662 290 V HN 0.567 nan 8.190 nan 0.000 0.455 291 E N 0.146 120.221 120.200 -0.209 0.000 2.072 291 E HA -0.150 4.200 4.350 0.000 0.000 0.191 291 E C 2.387 178.931 176.600 -0.095 0.000 0.985 291 E CA 1.155 57.452 56.400 -0.172 0.000 0.801 291 E CB -0.316 29.304 29.700 -0.133 0.000 0.750 291 E HN 0.593 nan 8.360 nan 0.000 0.452 292 A N 1.188 123.966 122.820 -0.070 0.000 1.892 292 A HA -0.202 4.118 4.320 0.000 0.000 0.218 292 A C 2.537 180.097 177.584 -0.041 0.000 1.188 292 A CA 1.542 53.559 52.037 -0.033 0.000 0.631 292 A CB -0.964 17.996 19.000 -0.067 0.000 0.822 292 A HN 0.128 nan 8.150 nan 0.000 0.447 293 V N 0.130 119.990 119.914 -0.090 0.000 2.278 293 V HA -0.338 3.783 4.120 0.000 0.000 0.251 293 V C 2.777 178.832 176.094 -0.065 0.000 1.062 293 V CA 2.301 64.548 62.300 -0.088 0.000 1.038 293 V CB -0.808 30.950 31.823 -0.108 0.000 0.646 293 V HN 0.579 nan 8.190 nan 0.000 0.447 294 Q N -0.366 119.386 119.800 -0.079 0.000 2.119 294 Q HA -0.193 4.147 4.340 0.000 0.000 0.201 294 Q C 2.214 178.160 176.000 -0.089 0.000 0.972 294 Q CA 1.547 57.301 55.803 -0.082 0.000 0.847 294 Q CB -0.332 28.348 28.738 -0.097 0.000 0.903 294 Q HN 0.737 nan 8.270 nan 0.000 0.433 295 E N 0.001 120.150 120.200 -0.086 0.000 2.072 295 E HA -0.124 4.227 4.350 0.000 0.000 0.191 295 E C 1.923 178.427 176.600 -0.160 0.000 0.985 295 E CA 0.635 56.938 56.400 -0.162 0.000 0.801 295 E CB 0.035 29.684 29.700 -0.084 0.000 0.750 295 E HN 0.217 nan 8.360 nan 0.000 0.452 296 I N 1.073 121.671 120.570 0.047 0.000 2.252 296 I HA -0.192 3.978 4.170 0.000 0.000 0.245 296 I C 2.277 178.413 176.117 0.033 0.000 1.102 296 I CA 1.360 62.750 61.300 0.150 0.000 1.385 296 I CB -1.558 36.506 38.000 0.107 0.000 1.064 296 I HN 0.087 nan 8.210 nan 0.000 0.414 297 T N 0.477 115.013 114.554 -0.031 0.000 2.720 297 T HA -0.223 4.127 4.350 0.000 0.000 0.268 297 T C 1.857 176.507 174.700 -0.084 0.000 1.037 297 T CA 1.633 63.699 62.100 -0.058 0.000 1.144 297 T CB -0.146 68.701 68.868 -0.035 0.000 0.864 297 T HN 0.429 nan 8.240 nan 0.000 0.444 298 E N -0.249 119.896 120.200 -0.092 0.000 2.031 298 E HA -0.179 4.171 4.350 0.000 0.000 0.193 298 E C 2.069 178.602 176.600 -0.112 0.000 0.994 298 E CA 0.992 57.329 56.400 -0.104 0.000 0.800 298 E CB -0.254 29.362 29.700 -0.139 0.000 0.752 298 E HN 0.561 nan 8.360 nan 0.000 0.447 299 Y N 1.103 121.247 120.300 -0.261 0.000 2.114 299 Y HA -0.283 4.267 4.550 0.001 0.000 0.282 299 Y C 2.089 177.887 175.900 -0.170 0.000 1.165 299 Y CA 1.821 59.792 58.100 -0.215 0.000 1.148 299 Y CB -0.811 37.541 38.460 -0.180 0.000 0.972 299 Y HN 0.153 nan 8.280 nan 0.000 0.504 300 A N 0.454 123.064 122.820 -0.350 0.000 1.917 300 A HA -0.277 4.043 4.320 0.000 0.000 0.219 300 A C 2.218 179.389 177.584 -0.688 0.000 1.182 300 A CA 2.270 53.868 52.037 -0.731 0.000 0.633 300 A CB -0.697 17.728 19.000 -0.958 0.000 0.819 300 A HN 0.565 nan 8.150 nan 0.000 0.448 301 K N 0.310 120.522 120.400 -0.313 0.000 2.360 301 K HA -0.094 4.226 4.320 0.000 0.000 0.201 301 K C 2.024 178.611 176.600 -0.023 0.000 1.046 301 K CA 1.302 57.583 56.287 -0.011 0.000 0.945 301 K CB -0.163 32.362 32.500 0.042 0.000 0.750 301 K HN 0.684 nan 8.250 nan 0.000 0.464 302 S N 0.476 116.089 115.700 -0.145 0.000 2.528 302 S HA 0.058 4.529 4.470 0.000 0.000 0.219 302 S C 0.769 175.376 174.600 0.011 0.000 0.985 302 S CA -0.251 57.923 58.200 -0.042 0.000 0.914 302 S CB -0.260 62.869 63.200 -0.118 0.000 0.776 302 S HN 0.095 nan 8.310 nan 0.000 0.526 303 I N 3.448 123.933 120.570 -0.141 0.000 2.494 303 I HA 0.225 4.395 4.170 0.000 0.000 0.289 303 I C -2.419 173.723 176.117 0.042 0.000 1.106 303 I CA -2.253 59.008 61.300 -0.066 0.000 1.369 303 I CB 0.339 38.257 38.000 -0.136 0.000 1.410 303 I HN -0.001 nan 8.210 nan 0.000 0.523 304 P HA -0.069 nan 4.420 nan 0.000 0.255 304 P C 0.901 178.219 177.300 0.030 0.000 1.161 304 P CA 1.014 64.098 63.100 -0.026 0.000 0.768 304 P CB 0.369 32.015 31.700 -0.091 0.000 0.746 305 G N 2.941 111.764 108.800 0.038 0.000 2.258 305 G HA2 -0.378 3.582 3.960 0.000 0.000 0.233 305 G HA3 -0.378 3.582 3.960 0.000 0.000 0.233 305 G C 0.877 175.808 174.900 0.053 0.000 1.006 305 G CA 0.156 45.278 45.100 0.035 0.000 0.620 305 G HN 0.480 nan 8.290 nan 0.000 0.511 306 F N 2.447 122.381 119.950 -0.026 0.000 2.065 306 F HA -0.104 4.423 4.527 0.000 0.000 0.298 306 F C 2.831 178.620 175.800 -0.018 0.000 1.112 306 F CA 3.525 61.512 58.000 -0.023 0.000 1.212 306 F CB -0.381 38.598 39.000 -0.035 0.000 0.975 306 F HN 0.490 nan 8.300 nan 0.000 0.476 307 V N -1.667 118.268 119.914 0.034 0.000 2.626 307 V HA -0.224 3.896 4.120 0.000 0.000 0.252 307 V C 1.499 177.529 176.094 -0.105 0.000 1.067 307 V CA 2.225 64.494 62.300 -0.050 0.000 1.081 307 V CB -1.486 30.368 31.823 0.051 0.000 0.686 307 V HN 0.420 nan 8.190 nan 0.000 0.468 308 N N 0.476 119.128 118.700 -0.080 0.000 2.521 308 N HA 0.216 4.956 4.740 0.000 0.000 0.188 308 N C 0.382 175.829 175.510 -0.105 0.000 1.146 308 N CA 0.032 53.039 53.050 -0.072 0.000 0.893 308 N CB -0.175 38.286 38.487 -0.042 0.000 0.975 308 N HN 0.481 nan 8.380 nan 0.000 0.451 309 L N 0.374 121.490 121.223 -0.179 0.000 2.466 309 L HA 0.087 4.428 4.340 0.000 0.000 0.257 309 L C 0.861 177.629 176.870 -0.170 0.000 1.189 309 L CA -0.620 54.107 54.840 -0.187 0.000 0.813 309 L CB 0.339 42.226 42.059 -0.288 0.000 1.118 309 L HN 0.194 nan 8.230 nan 0.000 0.471 310 D N 0.933 121.258 120.400 -0.125 0.000 2.571 310 D HA -0.096 4.544 4.640 0.000 0.000 0.231 310 D C 0.997 177.228 176.300 -0.116 0.000 1.133 310 D CA -0.244 53.700 54.000 -0.094 0.000 0.862 310 D CB 1.000 41.759 40.800 -0.068 0.000 1.179 310 D HN 0.327 nan 8.370 nan 0.000 0.474 311 L N 4.406 125.577 121.223 -0.086 0.000 2.042 311 L HA -0.217 4.123 4.340 0.000 0.000 0.210 311 L C 1.993 178.827 176.870 -0.060 0.000 1.076 311 L CA 1.685 56.478 54.840 -0.078 0.000 0.749 311 L CB -1.436 40.594 42.059 -0.047 0.000 0.893 311 L HN 0.540 nan 8.230 nan 0.000 0.432 312 N N -0.196 118.480 118.700 -0.040 0.000 2.166 312 N HA -0.174 4.567 4.740 0.000 0.000 0.186 312 N C 1.399 176.902 175.510 -0.012 0.000 1.019 312 N CA 1.195 54.235 53.050 -0.016 0.000 0.856 312 N CB -0.058 38.425 38.487 -0.007 0.000 0.993 312 N HN 0.285 nan 8.380 nan 0.000 0.426 313 D N 0.655 121.031 120.400 -0.040 0.000 2.144 313 D HA -0.123 4.517 4.640 0.000 0.000 0.199 313 D C 1.839 178.109 176.300 -0.050 0.000 0.984 313 D CA 0.905 54.883 54.000 -0.037 0.000 0.834 313 D CB -0.187 40.574 40.800 -0.065 0.000 0.955 313 D HN 0.370 nan 8.370 nan 0.000 0.465 314 Q N 0.029 119.743 119.800 -0.144 0.000 2.084 314 Q HA -0.098 4.243 4.340 0.000 0.000 0.202 314 Q C 2.318 178.371 176.000 0.088 0.000 0.978 314 Q CA 0.916 56.603 55.803 -0.193 0.000 0.844 314 Q CB 0.029 28.558 28.738 -0.349 0.000 0.898 314 Q HN 0.168 nan 8.270 nan 0.000 0.426 315 V N 0.380 120.325 119.914 0.053 0.000 2.427 315 V HA -0.228 3.892 4.120 0.000 0.000 0.248 315 V C 2.134 178.289 176.094 0.102 0.000 1.051 315 V CA 2.026 64.372 62.300 0.077 0.000 1.048 315 V CB -0.668 31.179 31.823 0.040 0.000 0.666 315 V HN 0.423 nan 8.190 nan 0.000 0.456 316 T N 0.397 115.019 114.554 0.114 0.000 2.777 316 T HA -0.088 4.263 4.350 0.000 0.000 0.266 316 T C 1.881 176.738 174.700 0.262 0.000 1.040 316 T CA 1.403 63.620 62.100 0.194 0.000 1.141 316 T CB -0.240 68.722 68.868 0.157 0.000 0.868 316 T HN 0.295 nan 8.240 nan 0.000 0.444 317 L N 0.229 121.576 121.223 0.206 0.000 2.046 317 L HA -0.063 4.277 4.340 0.000 0.000 0.208 317 L C 2.381 179.380 176.870 0.216 0.000 1.077 317 L CA 0.672 55.649 54.840 0.228 0.000 0.747 317 L CB -0.491 41.739 42.059 0.285 0.000 0.896 317 L HN 0.214 nan 8.230 nan 0.000 0.432 318 L N 0.261 121.608 121.223 0.207 0.000 2.027 318 L HA -0.204 4.136 4.340 0.000 0.000 0.206 318 L C 2.578 179.487 176.870 0.066 0.000 1.074 318 L CA 1.706 56.621 54.840 0.124 0.000 0.745 318 L CB -1.012 41.122 42.059 0.125 0.000 0.898 318 L HN 0.239 nan 8.230 nan 0.000 0.433 319 K N -1.171 119.254 120.400 0.043 0.000 2.044 319 K HA -0.246 4.074 4.320 0.000 0.000 0.210 319 K C 1.907 178.406 176.600 -0.168 0.000 1.049 319 K CA 2.011 58.241 56.287 -0.095 0.000 0.927 319 K CB -0.297 32.089 32.500 -0.190 0.000 0.713 319 K HN 0.296 nan 8.250 nan 0.000 0.443 320 Y N -1.003 119.333 120.300 0.060 0.000 2.482 320 Y HA 0.204 4.754 4.550 0.000 0.000 0.270 320 Y C 2.077 178.001 175.900 0.039 0.000 1.152 320 Y CA 0.387 58.516 58.100 0.048 0.000 1.292 320 Y CB 0.736 39.210 38.460 0.024 0.000 1.070 320 Y HN 0.233 nan 8.280 nan 0.000 0.528 321 G N -0.562 108.327 108.800 0.148 0.000 2.656 321 G HA2 -0.074 3.886 3.960 0.000 0.000 0.211 321 G HA3 -0.074 3.886 3.960 0.000 0.000 0.211 321 G C 1.642 176.539 174.900 -0.005 0.000 1.137 321 G CA 0.741 45.882 45.100 0.068 0.000 0.802 321 G HN 0.278 nan 8.290 nan 0.000 0.527 322 V N -0.875 119.025 119.914 -0.023 0.000 2.392 322 V HA -0.226 3.894 4.120 0.000 0.000 0.249 322 V C 2.284 178.222 176.094 -0.260 0.000 1.059 322 V CA 2.391 64.613 62.300 -0.130 0.000 1.051 322 V CB -1.207 30.520 31.823 -0.160 0.000 0.658 322 V HN 0.354 nan 8.190 nan 0.000 0.455 323 H N 0.851 119.773 119.070 -0.246 0.000 2.353 323 H HA -0.031 4.526 4.556 0.000 0.000 0.300 323 H C 2.424 177.411 175.328 -0.569 0.000 1.090 323 H CA 2.167 57.946 56.048 -0.449 0.000 1.327 323 H CB -0.161 29.437 29.762 -0.273 0.000 1.383 323 H HN 0.546 nan 8.280 nan 0.000 0.508 324 E N 0.062 120.157 120.200 -0.175 0.000 2.110 324 E HA -0.128 4.222 4.350 0.000 0.000 0.193 324 E C 1.994 178.453 176.600 -0.236 0.000 0.988 324 E CA 1.066 57.358 56.400 -0.181 0.000 0.804 324 E CB 0.009 29.645 29.700 -0.105 0.000 0.745 324 E HN 0.468 nan 8.360 nan 0.000 0.458 325 I N 0.707 121.144 120.570 -0.222 0.000 2.353 325 I HA -0.219 3.951 4.170 0.000 0.000 0.248 325 I C 2.254 178.228 176.117 -0.240 0.000 1.119 325 I CA 0.722 61.901 61.300 -0.201 0.000 1.417 325 I CB -0.112 37.804 38.000 -0.140 0.000 1.078 325 I HN 0.114 nan 8.210 nan 0.000 0.421 326 I N 0.111 120.472 120.570 -0.349 0.000 2.163 326 I HA -0.354 3.817 4.170 0.000 0.000 0.243 326 I C 2.343 178.309 176.117 -0.252 0.000 1.085 326 I CA 1.971 63.049 61.300 -0.371 0.000 1.347 326 I CB -0.425 37.235 38.000 -0.567 0.000 1.044 326 I HN 0.207 nan 8.210 nan 0.000 0.408 327 Y N 0.116 120.294 120.300 -0.203 0.000 2.314 327 Y HA -0.196 4.354 4.550 0.001 0.000 0.293 327 Y C 2.825 178.618 175.900 -0.178 0.000 1.129 327 Y CA 0.719 58.678 58.100 -0.235 0.000 1.201 327 Y CB -0.519 37.716 38.460 -0.375 0.000 0.999 327 Y HN 0.139 nan 8.280 nan 0.000 0.541 328 T N 0.558 115.071 114.554 -0.069 0.000 2.674 328 T HA -0.218 4.132 4.350 0.000 0.000 0.265 328 T C 1.819 176.546 174.700 0.044 0.000 1.039 328 T CA 1.622 63.685 62.100 -0.061 0.000 1.150 328 T CB -0.324 68.525 68.868 -0.031 0.000 0.864 328 T HN 0.306 nan 8.240 nan 0.000 0.427 329 M N 0.352 119.940 119.600 -0.019 0.000 2.296 329 M HA 0.043 4.523 4.480 0.000 0.000 0.265 329 M C 2.239 178.545 176.300 0.011 0.000 1.064 329 M CA 0.853 56.132 55.300 -0.036 0.000 1.109 329 M CB -0.447 32.019 32.600 -0.223 0.000 1.396 329 M HN 0.144 nan 8.290 nan 0.000 0.430 330 L N 0.957 122.195 121.223 0.025 0.000 2.131 330 L HA -0.067 4.273 4.340 0.000 0.000 0.210 330 L C 2.534 179.447 176.870 0.071 0.000 1.092 330 L CA 1.787 56.651 54.840 0.039 0.000 0.759 330 L CB -0.685 41.411 42.059 0.061 0.000 0.903 330 L HN 0.199 nan 8.230 nan 0.000 0.435 331 A N -1.667 121.238 122.820 0.142 0.000 1.972 331 A HA -0.178 4.142 4.320 0.000 0.000 0.219 331 A C 2.399 180.092 177.584 0.182 0.000 1.169 331 A CA 1.806 53.960 52.037 0.195 0.000 0.635 331 A CB -0.824 18.371 19.000 0.324 0.000 0.810 331 A HN 0.497 nan 8.150 nan 0.000 0.446 332 S N -0.678 115.124 115.700 0.171 0.000 2.419 332 S HA -0.055 4.416 4.470 0.000 0.000 0.233 332 S C 1.164 175.836 174.600 0.120 0.000 1.016 332 S CA 1.058 59.346 58.200 0.146 0.000 0.974 332 S CB -0.171 63.106 63.200 0.128 0.000 0.786 332 S HN 0.363 nan 8.310 nan 0.000 0.492 333 L N 0.364 121.649 121.223 0.104 0.000 2.628 333 L HA 0.412 4.753 4.340 0.000 0.000 0.229 333 L C 0.203 177.159 176.870 0.142 0.000 1.137 333 L CA 0.644 55.550 54.840 0.110 0.000 0.909 333 L CB -0.727 41.378 42.059 0.076 0.000 1.137 333 L HN 0.258 nan 8.230 nan 0.000 0.470 334 M N -0.596 119.092 119.600 0.147 0.000 2.716 334 M HA 0.407 4.887 4.480 0.000 0.000 0.307 334 M C -0.370 176.071 176.300 0.236 0.000 1.223 334 M CA -0.375 55.046 55.300 0.201 0.000 0.871 334 M CB 2.410 35.088 32.600 0.129 0.000 1.739 334 M HN 0.146 nan 8.290 nan 0.000 0.475 335 N N -0.484 118.400 118.700 0.307 0.000 2.902 335 N HA 0.368 5.108 4.740 0.000 0.000 0.268 335 N C -0.443 175.226 175.510 0.266 0.000 1.450 335 N CA -0.951 52.245 53.050 0.243 0.000 0.819 335 N CB 1.589 40.205 38.487 0.215 0.000 1.540 335 N HN 0.728 nan 8.380 nan 0.000 0.545 336 K N -0.892 119.610 120.400 0.171 0.000 2.360 336 K HA -0.082 4.238 4.320 0.000 0.000 0.201 336 K C -0.128 176.495 176.600 0.038 0.000 1.046 336 K CA 1.446 57.800 56.287 0.112 0.000 0.945 336 K CB -0.108 32.431 32.500 0.064 0.000 0.750 336 K HN 0.425 nan 8.250 nan 0.000 0.464 337 D N 0.404 120.875 120.400 0.118 0.000 2.392 337 D HA 0.140 4.781 4.640 0.000 0.000 0.206 337 D C 0.784 177.147 176.300 0.105 0.000 1.046 337 D CA 0.763 54.825 54.000 0.104 0.000 0.865 337 D CB 1.148 42.064 40.800 0.192 0.000 0.969 337 D HN 0.431 nan 8.370 nan 0.000 0.509 338 G N -0.119 108.801 108.800 0.199 0.000 2.320 338 G HA2 0.353 4.313 3.960 0.000 0.000 0.296 338 G HA3 0.353 4.313 3.960 0.000 0.000 0.296 338 G C -2.123 172.819 174.900 0.071 0.000 1.306 338 G CA -0.414 44.619 45.100 -0.111 0.000 0.836 338 G HN 0.018 nan 8.290 nan 0.000 0.517 339 V N -0.230 119.526 119.914 -0.263 0.000 2.735 339 V HA 0.748 4.868 4.120 0.000 0.000 0.310 339 V C -0.958 175.080 176.094 -0.095 0.000 1.061 339 V CA -0.968 61.298 62.300 -0.056 0.000 0.913 339 V CB 1.650 33.451 31.823 -0.037 0.000 1.005 339 V HN 0.786 nan 8.190 nan 0.000 0.428 340 L N 7.076 128.370 121.223 0.118 0.000 2.313 340 L HA 0.520 4.861 4.340 0.000 0.000 0.282 340 L C 0.132 177.044 176.870 0.069 0.000 1.092 340 L CA 0.542 55.484 54.840 0.170 0.000 0.831 340 L CB 0.646 42.819 42.059 0.189 0.000 1.159 340 L HN 0.678 nan 8.230 nan 0.000 0.442 341 I N 0.421 121.015 120.570 0.040 0.000 3.100 341 I HA 0.616 4.786 4.170 0.000 0.000 0.312 341 I C 0.498 176.617 176.117 0.003 0.000 1.063 341 I CA -0.951 60.342 61.300 -0.012 0.000 1.031 341 I CB 1.658 39.590 38.000 -0.113 0.000 1.243 341 I HN 0.677 nan 8.210 nan 0.000 0.483 342 S N 0.587 116.289 115.700 0.004 0.000 3.231 342 S HA -0.242 4.228 4.470 0.000 0.000 0.334 342 S C 0.389 175.038 174.600 0.081 0.000 0.910 342 S CA 1.198 59.437 58.200 0.064 0.000 1.342 342 S CB -2.043 61.199 63.200 0.069 0.000 0.950 342 S HN 1.081 nan 8.310 nan 0.000 0.526 343 E N -0.722 119.526 120.200 0.081 0.000 3.170 343 E HA -0.288 4.063 4.350 0.000 0.000 0.284 343 E C 1.097 177.742 176.600 0.075 0.000 0.967 343 E CA 1.089 57.535 56.400 0.076 0.000 0.919 343 E CB -2.203 27.546 29.700 0.080 0.000 1.469 343 E HN 2.237 nan 8.360 nan 0.000 0.444 344 G N -0.125 108.723 108.800 0.080 0.000 2.175 344 G HA2 -0.399 3.561 3.960 0.000 0.000 0.244 344 G HA3 -0.399 3.561 3.960 0.000 0.000 0.244 344 G C 0.656 175.616 174.900 0.101 0.000 0.982 344 G CA 0.482 45.639 45.100 0.095 0.000 0.641 344 G HN 0.365 nan 8.290 nan 0.000 0.527 345 Q N 0.034 119.890 119.800 0.093 0.000 2.436 345 Q HA 0.290 4.631 4.340 0.000 0.000 0.209 345 Q C 1.481 177.561 176.000 0.134 0.000 0.965 345 Q CA 0.879 56.745 55.803 0.105 0.000 0.910 345 Q CB 0.231 29.028 28.738 0.097 0.000 0.980 345 Q HN 0.699 nan 8.270 nan 0.000 0.491 346 G N -0.298 108.572 108.800 0.117 0.000 2.730 346 G HA2 0.537 4.498 3.960 0.000 0.000 0.289 346 G HA3 0.537 4.498 3.960 0.000 0.000 0.289 346 G C -1.958 173.071 174.900 0.214 0.000 1.341 346 G CA -0.566 44.623 45.100 0.149 0.000 0.932 346 G HN 0.104 nan 8.290 nan 0.000 0.481 347 F N 0.851 120.822 119.950 0.035 0.000 2.941 347 F HA 0.559 5.086 4.527 0.000 0.000 0.359 347 F C -0.446 175.385 175.800 0.051 0.000 1.231 347 F CA -0.925 57.101 58.000 0.044 0.000 1.089 347 F CB 1.766 40.788 39.000 0.037 0.000 1.407 347 F HN 0.436 nan 8.300 nan 0.000 0.538 348 M N 5.551 124.970 119.600 -0.301 0.000 2.144 348 M HA 0.278 4.758 4.480 0.000 0.000 0.356 348 M C 0.124 176.224 176.300 -0.334 0.000 1.217 348 M CA -0.041 55.158 55.300 -0.168 0.000 1.087 348 M CB 1.171 33.766 32.600 -0.009 0.000 1.609 348 M HN 0.705 nan 8.290 nan 0.000 0.467 349 T N 2.856 117.336 114.554 -0.123 0.000 2.926 349 T HA 0.093 4.443 4.350 0.000 0.000 0.307 349 T C 1.146 175.829 174.700 -0.028 0.000 1.059 349 T CA 0.128 62.186 62.100 -0.071 0.000 1.122 349 T CB 0.669 69.621 68.868 0.139 0.000 0.972 349 T HN 0.896 nan 8.240 nan 0.000 0.545 350 R N 1.848 122.240 120.500 -0.180 0.000 2.092 350 R HA -0.056 4.284 4.340 0.000 0.000 0.231 350 R C 1.920 178.104 176.300 -0.193 0.000 1.119 350 R CA 1.276 57.113 56.100 -0.439 0.000 0.970 350 R CB 0.021 29.818 30.300 -0.838 0.000 0.864 350 R HN 0.643 nan 8.270 nan 0.000 0.440 351 E N -0.022 120.144 120.200 -0.058 0.000 2.106 351 E HA -0.188 4.162 4.350 0.000 0.000 0.192 351 E C 1.619 178.277 176.600 0.096 0.000 0.984 351 E CA 0.856 57.266 56.400 0.016 0.000 0.806 351 E CB -0.284 29.447 29.700 0.051 0.000 0.750 351 E HN 0.318 nan 8.360 nan 0.000 0.458 352 F N 1.363 121.317 119.950 0.006 0.000 2.234 352 F HA -0.088 4.439 4.527 0.000 0.000 0.299 352 F C 1.988 177.809 175.800 0.034 0.000 1.087 352 F CA 0.836 58.851 58.000 0.026 0.000 1.340 352 F CB -0.160 38.855 39.000 0.024 0.000 1.031 352 F HN -0.090 nan 8.300 nan 0.000 0.500 353 L N -0.078 121.112 121.223 -0.055 0.000 2.156 353 L HA -0.152 4.188 4.340 0.000 0.000 0.208 353 L C 2.358 179.193 176.870 -0.059 0.000 1.095 353 L CA 1.124 55.912 54.840 -0.088 0.000 0.770 353 L CB -0.493 41.653 42.059 0.145 0.000 0.914 353 L HN 0.050 nan 8.230 nan 0.000 0.439 354 K N -0.205 120.176 120.400 -0.031 0.000 2.076 354 K HA -0.059 4.262 4.320 0.000 0.000 0.204 354 K C 2.187 178.770 176.600 -0.029 0.000 1.051 354 K CA 1.376 57.662 56.287 -0.002 0.000 0.949 354 K CB -0.192 32.308 32.500 0.001 0.000 0.726 354 K HN 0.285 nan 8.250 nan 0.000 0.443 355 S N 1.442 117.109 115.700 -0.055 0.000 2.520 355 S HA -0.096 4.374 4.470 0.000 0.000 0.249 355 S C 0.916 175.464 174.600 -0.087 0.000 0.983 355 S CA 0.355 58.528 58.200 -0.045 0.000 0.958 355 S CB -0.824 62.374 63.200 -0.003 0.000 0.750 355 S HN 0.121 nan 8.310 nan 0.000 0.527 356 L N 2.309 123.449 121.223 -0.138 0.000 2.456 356 L HA 0.261 4.601 4.340 0.000 0.000 0.272 356 L C 0.997 177.864 176.870 -0.006 0.000 1.189 356 L CA -0.696 54.072 54.840 -0.121 0.000 0.846 356 L CB 0.305 42.292 42.059 -0.120 0.000 1.111 356 L HN 0.376 nan 8.230 nan 0.000 0.475 357 R N 3.124 123.630 120.500 0.009 0.000 2.738 357 R HA 0.360 4.700 4.340 0.000 0.000 0.275 357 R C 0.048 176.438 176.300 0.150 0.000 1.121 357 R CA -0.564 55.571 56.100 0.059 0.000 1.207 357 R CB 0.243 30.566 30.300 0.038 0.000 1.141 357 R HN 0.462 nan 8.270 nan 0.000 0.571 358 K N -1.372 119.096 120.400 0.113 0.000 2.275 358 K HA -0.196 4.125 4.320 0.000 0.000 0.310 358 K C -1.652 174.972 176.600 0.041 0.000 1.588 358 K CA 1.011 57.351 56.287 0.089 0.000 0.826 358 K CB -1.411 31.177 32.500 0.146 0.000 0.952 358 K HN 0.773 nan 8.250 nan 0.000 0.889 359 P HA -0.118 nan 4.420 nan 0.000 0.234 359 P C 1.081 178.384 177.300 0.005 0.000 1.167 359 P CA 1.423 64.485 63.100 -0.064 0.000 0.763 359 P CB -0.072 31.557 31.700 -0.119 0.000 0.835 360 F N 1.137 121.060 119.950 -0.045 0.000 2.269 360 F HA 0.001 4.529 4.527 0.000 0.000 0.301 360 F C 2.624 178.427 175.800 0.004 0.000 1.082 360 F CA 1.693 59.590 58.000 -0.172 0.000 1.360 360 F CB -1.439 37.417 39.000 -0.239 0.000 1.041 360 F HN 0.013 nan 8.300 nan 0.000 0.512 361 G N -0.683 108.230 108.800 0.189 0.000 2.650 361 G HA2 -0.121 3.839 3.960 0.000 0.000 0.214 361 G HA3 -0.121 3.839 3.960 0.000 0.000 0.214 361 G C 0.819 175.808 174.900 0.150 0.000 1.136 361 G CA 0.748 45.922 45.100 0.123 0.000 0.789 361 G HN 0.416 nan 8.290 nan 0.000 0.536 362 D N -0.449 120.068 120.400 0.193 0.000 2.440 362 D HA 0.126 4.766 4.640 0.000 0.000 0.216 362 D C 0.983 177.393 176.300 0.183 0.000 1.150 362 D CA -0.486 53.605 54.000 0.151 0.000 0.832 362 D CB 0.042 40.886 40.800 0.072 0.000 0.992 362 D HN 0.194 nan 8.370 nan 0.000 0.502 363 F N 1.096 121.083 119.950 0.061 0.000 2.149 363 F HA 0.036 4.563 4.527 0.000 0.000 0.294 363 F C 2.331 178.182 175.800 0.086 0.000 1.095 363 F CA 0.908 58.965 58.000 0.095 0.000 1.276 363 F CB 0.012 39.113 39.000 0.168 0.000 1.023 363 F HN -0.136 nan 8.300 nan 0.000 0.480 364 M N -0.760 119.021 119.600 0.302 0.000 2.435 364 M HA -0.036 4.444 4.480 0.000 0.000 0.265 364 M C 1.978 178.424 176.300 0.244 0.000 1.104 364 M CA 0.809 56.210 55.300 0.168 0.000 1.140 364 M CB -0.970 31.768 32.600 0.230 0.000 1.372 364 M HN 0.030 nan 8.290 nan 0.000 0.456 365 E N 1.209 121.605 120.200 0.326 0.000 2.086 365 E HA -0.170 4.180 4.350 0.000 0.000 0.200 365 E C -0.909 175.827 176.600 0.227 0.000 1.012 365 E CA 2.047 58.644 56.400 0.329 0.000 0.812 365 E CB -1.383 28.419 29.700 0.170 0.000 0.743 365 E HN 0.222 nan 8.360 nan 0.000 0.453 366 P HA -0.123 nan 4.420 nan 0.000 0.215 366 P C 0.842 178.154 177.300 0.021 0.000 1.153 366 P CA 1.792 64.911 63.100 0.032 0.000 0.853 366 P CB 0.046 31.714 31.700 -0.053 0.000 0.788 367 K N -1.413 118.935 120.400 -0.087 0.000 2.097 367 K HA -0.080 4.240 4.320 0.000 0.000 0.206 367 K C 1.748 178.334 176.600 -0.024 0.000 1.049 367 K CA 1.367 57.558 56.287 -0.160 0.000 0.933 367 K CB -1.211 31.065 32.500 -0.373 0.000 0.717 367 K HN 0.107 nan 8.250 nan 0.000 0.442 368 F N 1.530 121.515 119.950 0.058 0.000 2.134 368 F HA -0.129 4.399 4.527 0.001 0.000 0.299 368 F C 2.023 177.866 175.800 0.073 0.000 1.097 368 F CA 1.330 59.370 58.000 0.067 0.000 1.264 368 F CB -0.274 38.754 39.000 0.047 0.000 1.001 368 F HN 0.126 nan 8.300 nan 0.000 0.479 369 E N -0.720 119.635 120.200 0.258 0.000 2.072 369 E HA -0.233 4.117 4.350 0.000 0.000 0.191 369 E C 2.103 178.793 176.600 0.150 0.000 0.985 369 E CA 1.291 57.793 56.400 0.170 0.000 0.801 369 E CB -0.462 29.318 29.700 0.134 0.000 0.750 369 E HN 0.407 nan 8.360 nan 0.000 0.452 370 F N 1.800 121.780 119.950 0.049 0.000 2.075 370 F HA -0.172 4.355 4.527 0.000 0.000 0.297 370 F C 2.270 178.134 175.800 0.107 0.000 1.113 370 F CA 1.484 59.511 58.000 0.045 0.000 1.218 370 F CB -0.494 38.489 39.000 -0.030 0.000 0.984 370 F HN -0.067 nan 8.300 nan 0.000 0.472 371 A N 0.255 123.099 122.820 0.039 0.000 1.892 371 A HA -0.195 4.126 4.320 0.000 0.000 0.218 371 A C 2.337 179.923 177.584 0.002 0.000 1.188 371 A CA 2.445 54.497 52.037 0.026 0.000 0.631 371 A CB -1.526 17.552 19.000 0.131 0.000 0.822 371 A HN 0.315 nan 8.150 nan 0.000 0.447 372 V N 0.325 120.268 119.914 0.048 0.000 2.282 372 V HA -0.334 3.786 4.120 0.000 0.000 0.249 372 V C 2.506 178.581 176.094 -0.033 0.000 1.057 372 V CA 2.545 64.867 62.300 0.036 0.000 1.032 372 V CB -0.763 31.099 31.823 0.064 0.000 0.645 372 V HN 0.593 nan 8.190 nan 0.000 0.447 373 K N -0.909 119.447 120.400 -0.073 0.000 2.025 373 K HA -0.148 4.172 4.320 0.000 0.000 0.207 373 K C 2.158 178.661 176.600 -0.161 0.000 1.049 373 K CA 1.665 57.891 56.287 -0.102 0.000 0.933 373 K CB -0.395 32.056 32.500 -0.082 0.000 0.714 373 K HN 0.393 nan 8.250 nan 0.000 0.438 374 F N 3.179 122.835 119.950 -0.490 0.000 2.102 374 F HA -0.169 4.358 4.527 0.000 0.000 0.298 374 F C 1.731 177.376 175.800 -0.258 0.000 1.105 374 F CA 1.423 59.124 58.000 -0.500 0.000 1.239 374 F CB -0.268 38.203 39.000 -0.882 0.000 0.991 374 F HN 0.015 nan 8.300 nan 0.000 0.474 375 N N 0.657 119.274 118.700 -0.138 0.000 2.364 375 N HA -0.124 4.617 4.740 0.000 0.000 0.183 375 N C 1.871 177.277 175.510 -0.174 0.000 1.022 375 N CA 1.071 54.037 53.050 -0.140 0.000 0.883 375 N CB -0.676 37.807 38.487 -0.006 0.000 0.965 375 N HN 0.398 nan 8.380 nan 0.000 0.438 376 A N 0.610 123.331 122.820 -0.165 0.000 2.125 376 A HA -0.037 4.284 4.320 0.000 0.000 0.219 376 A C 2.071 179.546 177.584 -0.181 0.000 1.156 376 A CA 0.681 52.636 52.037 -0.136 0.000 0.671 376 A CB -0.516 18.420 19.000 -0.107 0.000 0.794 376 A HN 0.258 nan 8.150 nan 0.000 0.459 377 L N -0.767 120.280 121.223 -0.293 0.000 2.478 377 L HA -0.033 4.308 4.340 0.000 0.000 0.223 377 L C 0.141 176.839 176.870 -0.286 0.000 1.140 377 L CA 0.399 55.039 54.840 -0.333 0.000 0.842 377 L CB -0.715 41.041 42.059 -0.506 0.000 0.953 377 L HN 0.475 nan 8.230 nan 0.000 0.452 378 E N 0.951 121.018 120.200 -0.222 0.000 2.228 378 E HA -0.220 4.130 4.350 0.000 0.000 0.213 378 E C -0.262 176.300 176.600 -0.063 0.000 1.282 378 E CA 0.083 56.417 56.400 -0.109 0.000 0.707 378 E CB -1.787 27.890 29.700 -0.037 0.000 1.150 378 E HN 0.481 nan 8.360 nan 0.000 0.362 379 L N 1.152 122.276 121.223 -0.165 0.000 2.439 379 L HA 0.279 4.619 4.340 0.000 0.000 0.261 379 L C 0.907 177.785 176.870 0.013 0.000 1.153 379 L CA -0.261 54.526 54.840 -0.088 0.000 0.808 379 L CB 0.432 42.362 42.059 -0.214 0.000 1.126 379 L HN 0.180 nan 8.230 nan 0.000 0.460 380 D N -1.736 118.700 120.400 0.061 0.000 2.467 380 D HA 0.165 4.806 4.640 0.000 0.000 0.245 380 D C 0.235 176.557 176.300 0.037 0.000 1.038 380 D CA -0.681 53.349 54.000 0.049 0.000 1.038 380 D CB 0.730 41.544 40.800 0.023 0.000 1.278 380 D HN 0.348 nan 8.370 nan 0.000 0.564 381 D N -0.300 120.142 120.400 0.069 0.000 2.149 381 D HA -0.222 4.418 4.640 0.000 0.000 0.194 381 D C 1.918 178.146 176.300 -0.121 0.000 1.001 381 D CA 2.216 56.213 54.000 -0.006 0.000 0.849 381 D CB -0.236 40.738 40.800 0.291 0.000 0.939 381 D HN 0.513 nan 8.370 nan 0.000 0.449 382 S N 0.705 116.388 115.700 -0.028 0.000 2.402 382 S HA -0.144 4.327 4.470 0.000 0.000 0.229 382 S C 1.476 176.060 174.600 -0.026 0.000 1.021 382 S CA 0.950 59.101 58.200 -0.082 0.000 0.974 382 S CB 0.003 63.002 63.200 -0.335 0.000 0.800 382 S HN 0.100 nan 8.310 nan 0.000 0.484 383 D N 1.961 122.360 120.400 -0.002 0.000 2.120 383 D HA 0.087 4.728 4.640 0.000 0.000 0.202 383 D C 2.088 178.442 176.300 0.089 0.000 0.972 383 D CA 0.873 54.908 54.000 0.058 0.000 0.837 383 D CB -0.441 40.402 40.800 0.071 0.000 0.989 383 D HN 0.360 nan 8.370 nan 0.000 0.469 384 L N 1.123 122.373 121.223 0.046 0.000 2.079 384 L HA -0.166 4.174 4.340 0.000 0.000 0.210 384 L C 2.610 179.517 176.870 0.061 0.000 1.081 384 L CA 0.984 55.906 54.840 0.136 0.000 0.752 384 L CB -0.462 41.660 42.059 0.106 0.000 0.896 384 L HN -0.029 nan 8.230 nan 0.000 0.433 385 A N 0.643 123.329 122.820 -0.223 0.000 1.883 385 A HA -0.218 4.102 4.320 0.000 0.000 0.217 385 A C 2.186 179.909 177.584 0.233 0.000 1.186 385 A CA 1.857 53.825 52.037 -0.114 0.000 0.624 385 A CB -0.661 18.257 19.000 -0.137 0.000 0.822 385 A HN 0.390 nan 8.150 nan 0.000 0.444 386 I N -2.151 118.548 120.570 0.215 0.000 2.202 386 I HA -0.171 4.000 4.170 0.000 0.000 0.242 386 I C 2.381 178.678 176.117 0.299 0.000 1.091 386 I CA 1.397 62.849 61.300 0.254 0.000 1.368 386 I CB -0.547 37.579 38.000 0.210 0.000 1.058 386 I HN 0.383 nan 8.210 nan 0.000 0.410 387 F N 2.276 122.321 119.950 0.159 0.000 2.091 387 F HA -0.249 4.278 4.527 0.000 0.000 0.299 387 F C 2.301 178.203 175.800 0.170 0.000 1.103 387 F CA 1.574 59.676 58.000 0.171 0.000 1.228 387 F CB -0.481 38.629 39.000 0.183 0.000 0.984 387 F HN -0.086 nan 8.300 nan 0.000 0.477 388 I N -0.012 120.589 120.570 0.052 0.000 2.286 388 I HA -0.313 3.858 4.170 0.000 0.000 0.248 388 I C 2.609 178.770 176.117 0.073 0.000 1.115 388 I CA 1.177 62.456 61.300 -0.036 0.000 1.392 388 I CB -0.837 37.224 38.000 0.102 0.000 1.065 388 I HN 0.252 nan 8.210 nan 0.000 0.418 389 A N 0.196 123.144 122.820 0.214 0.000 1.930 389 A HA -0.121 4.199 4.320 0.000 0.000 0.217 389 A C 2.417 180.046 177.584 0.075 0.000 1.175 389 A CA 1.338 53.472 52.037 0.162 0.000 0.627 389 A CB -0.820 18.287 19.000 0.180 0.000 0.815 389 A HN 0.225 nan 8.150 nan 0.000 0.443 390 V N 0.689 120.643 119.914 0.067 0.000 2.332 390 V HA -0.256 3.864 4.120 0.000 0.000 0.248 390 V C 2.441 178.523 176.094 -0.019 0.000 1.055 390 V CA 1.778 64.113 62.300 0.057 0.000 1.038 390 V CB -0.621 31.276 31.823 0.124 0.000 0.651 390 V HN 0.516 nan 8.190 nan 0.000 0.450 391 I N -0.317 120.164 120.570 -0.148 0.000 2.208 391 I HA -0.236 3.934 4.170 0.000 0.000 0.245 391 I C 2.340 178.429 176.117 -0.046 0.000 1.097 391 I CA 1.928 63.132 61.300 -0.161 0.000 1.363 391 I CB -0.933 36.892 38.000 -0.292 0.000 1.051 391 I HN 0.275 nan 8.210 nan 0.000 0.413 392 I N 0.226 120.787 120.570 -0.015 0.000 2.179 392 I HA -0.240 3.930 4.170 0.000 0.000 0.242 392 I C 1.357 177.531 176.117 0.095 0.000 1.088 392 I CA 0.849 62.170 61.300 0.034 0.000 1.357 392 I CB -0.208 37.785 38.000 -0.012 0.000 1.051 392 I HN 0.088 nan 8.210 nan 0.000 0.409 393 L N 1.827 123.106 121.223 0.094 0.000 2.912 393 L HA 0.103 4.443 4.340 0.000 0.000 0.246 393 L C 0.218 177.132 176.870 0.074 0.000 1.371 393 L CA 0.615 55.523 54.840 0.114 0.000 1.196 393 L CB -1.463 40.664 42.059 0.114 0.000 1.596 393 L HN 0.083 nan 8.230 nan 0.000 0.429 394 S N 0.223 115.960 115.700 0.061 0.000 2.416 394 S HA 0.296 4.766 4.470 0.000 0.000 0.287 394 S C 1.385 176.001 174.600 0.025 0.000 1.139 394 S CA -0.383 57.839 58.200 0.035 0.000 1.058 394 S CB 1.417 64.629 63.200 0.020 0.000 0.967 394 S HN 0.591 nan 8.310 nan 0.000 0.495 395 G N 1.777 110.589 108.800 0.019 0.000 3.061 395 G HA2 -0.043 3.917 3.960 0.000 0.000 0.208 395 G HA3 -0.043 3.917 3.960 0.000 0.000 0.208 395 G C 0.579 175.469 174.900 -0.017 0.000 1.175 395 G CA -0.084 45.019 45.100 0.005 0.000 0.812 395 G HN 0.760 nan 8.290 nan 0.000 0.523 396 D N -0.562 119.821 120.400 -0.029 0.000 2.462 396 D HA 0.070 4.711 4.640 0.000 0.000 0.221 396 D C 0.604 176.839 176.300 -0.109 0.000 1.173 396 D CA -0.560 53.407 54.000 -0.055 0.000 0.831 396 D CB 0.183 40.958 40.800 -0.042 0.000 1.001 396 D HN -0.109 nan 8.370 nan 0.000 0.499 397 R N 2.106 122.531 120.500 -0.126 0.000 2.543 397 R HA 0.323 4.664 4.340 0.000 0.000 0.277 397 R C -2.110 174.015 176.300 -0.292 0.000 1.074 397 R CA -1.796 54.139 56.100 -0.275 0.000 1.076 397 R CB -0.434 29.753 30.300 -0.188 0.000 0.993 397 R HN 0.217 nan 8.270 nan 0.000 0.459 398 P HA 0.049 nan 4.420 nan 0.000 0.271 398 P C 0.441 177.651 177.300 -0.150 0.000 1.218 398 P CA 0.170 63.110 63.100 -0.266 0.000 0.780 398 P CB 0.634 32.166 31.700 -0.280 0.000 0.901 399 G N 1.273 110.034 108.800 -0.064 0.000 2.162 399 G HA2 -0.242 3.719 3.960 0.000 0.000 0.260 399 G HA3 -0.242 3.719 3.960 0.000 0.000 0.260 399 G C 0.103 174.999 174.900 -0.006 0.000 0.976 399 G CA -0.143 44.950 45.100 -0.012 0.000 0.655 399 G HN 0.476 nan 8.290 nan 0.000 0.533 400 L N 0.168 121.377 121.223 -0.023 0.000 2.456 400 L HA 0.296 4.636 4.340 0.000 0.000 0.272 400 L C 2.018 178.880 176.870 -0.014 0.000 1.189 400 L CA -0.352 54.480 54.840 -0.014 0.000 0.846 400 L CB 0.690 42.737 42.059 -0.020 0.000 1.111 400 L HN 0.100 nan 8.230 nan 0.000 0.475 401 L N 1.827 123.041 121.223 -0.014 0.000 2.253 401 L HA 0.102 4.442 4.340 0.000 0.000 0.205 401 L C 0.583 177.442 176.870 -0.018 0.000 1.078 401 L CA 0.502 55.333 54.840 -0.015 0.000 0.805 401 L CB -0.025 42.025 42.059 -0.016 0.000 0.963 401 L HN 0.627 nan 8.230 nan 0.000 0.459 402 N N -0.653 118.034 118.700 -0.021 0.000 2.690 402 N HA 0.151 4.891 4.740 0.000 0.000 0.255 402 N C 0.340 175.839 175.510 -0.019 0.000 1.195 402 N CA -0.098 52.940 53.050 -0.021 0.000 0.790 402 N CB 1.195 39.667 38.487 -0.026 0.000 1.216 402 N HN -0.234 nan 8.380 nan 0.000 0.528 403 V N 2.460 122.366 119.914 -0.013 0.000 2.594 403 V HA -0.171 3.949 4.120 0.000 0.000 0.253 403 V C 2.402 178.495 176.094 -0.003 0.000 1.069 403 V CA 1.440 63.735 62.300 -0.008 0.000 1.082 403 V CB -0.405 31.413 31.823 -0.008 0.000 0.680 403 V HN 0.606 nan 8.190 nan 0.000 0.469 404 K N 0.520 120.917 120.400 -0.004 0.000 2.001 404 K HA -0.200 4.120 4.320 0.000 0.000 0.214 404 K C -0.149 176.452 176.600 0.002 0.000 1.050 404 K CA 2.143 58.429 56.287 -0.000 0.000 0.934 404 K CB -1.096 31.403 32.500 -0.003 0.000 0.718 404 K HN 0.415 nan 8.250 nan 0.000 0.443 405 P HA -0.130 nan 4.420 nan 0.000 0.217 405 P C 1.187 178.491 177.300 0.007 0.000 1.150 405 P CA 1.272 64.369 63.100 -0.004 0.000 0.832 405 P CB -0.008 31.680 31.700 -0.020 0.000 0.787 406 I N -0.145 120.430 120.570 0.007 0.000 2.142 406 I HA -0.238 3.932 4.170 0.000 0.000 0.240 406 I C 2.287 178.426 176.117 0.038 0.000 1.078 406 I CA 1.629 62.945 61.300 0.027 0.000 1.343 406 I CB -0.756 37.258 38.000 0.023 0.000 1.046 406 I HN -0.015 nan 8.210 nan 0.000 0.405 407 E N 0.684 120.901 120.200 0.028 0.000 2.153 407 E HA -0.217 4.134 4.350 0.000 0.000 0.194 407 E C 1.669 178.292 176.600 0.038 0.000 0.988 407 E CA 1.144 57.565 56.400 0.034 0.000 0.811 407 E CB -0.129 29.586 29.700 0.025 0.000 0.746 407 E HN 0.483 nan 8.360 nan 0.000 0.466 408 D N 0.796 121.214 120.400 0.030 0.000 2.117 408 D HA -0.123 4.517 4.640 0.000 0.000 0.197 408 D C 2.015 178.338 176.300 0.038 0.000 0.987 408 D CA 0.865 54.883 54.000 0.029 0.000 0.829 408 D CB -0.101 40.711 40.800 0.019 0.000 0.961 408 D HN 0.219 nan 8.370 nan 0.000 0.460 409 I N 0.606 121.201 120.570 0.043 0.000 2.202 409 I HA -0.235 3.935 4.170 0.000 0.000 0.242 409 I C 2.636 178.794 176.117 0.068 0.000 1.091 409 I CA 0.839 62.172 61.300 0.054 0.000 1.368 409 I CB -0.271 37.769 38.000 0.067 0.000 1.058 409 I HN -0.017 nan 8.210 nan 0.000 0.410 410 Q N 0.925 120.769 119.800 0.073 0.000 2.084 410 Q HA -0.303 4.037 4.340 0.000 0.000 0.202 410 Q C 1.793 177.850 176.000 0.094 0.000 0.978 410 Q CA 2.342 58.197 55.803 0.086 0.000 0.844 410 Q CB -0.061 28.724 28.738 0.080 0.000 0.898 410 Q HN 0.463 nan 8.270 nan 0.000 0.426 411 D N 0.167 120.614 120.400 0.078 0.000 2.104 411 D HA -0.225 4.416 4.640 0.000 0.000 0.194 411 D C 1.781 178.127 176.300 0.076 0.000 0.994 411 D CA 1.502 55.550 54.000 0.080 0.000 0.830 411 D CB -0.329 40.506 40.800 0.059 0.000 0.959 411 D HN 0.214 nan 8.370 nan 0.000 0.452 412 N N -0.109 118.628 118.700 0.062 0.000 2.120 412 N HA -0.112 4.628 4.740 0.000 0.000 0.188 412 N C 2.054 177.603 175.510 0.066 0.000 1.024 412 N CA 0.773 53.854 53.050 0.052 0.000 0.852 412 N CB -0.221 38.290 38.487 0.041 0.000 1.003 412 N HN 0.326 nan 8.380 nan 0.000 0.424 413 L N 0.496 121.772 121.223 0.087 0.000 2.093 413 L HA -0.096 4.244 4.340 0.000 0.000 0.208 413 L C 2.440 179.394 176.870 0.141 0.000 1.085 413 L CA 0.588 55.495 54.840 0.112 0.000 0.755 413 L CB -0.352 41.780 42.059 0.123 0.000 0.904 413 L HN 0.142 nan 8.230 nan 0.000 0.435 414 L N -0.768 120.554 121.223 0.164 0.000 2.046 414 L HA -0.239 4.101 4.340 0.000 0.000 0.208 414 L C 2.736 179.671 176.870 0.108 0.000 1.077 414 L CA 1.324 56.314 54.840 0.250 0.000 0.747 414 L CB -0.470 41.770 42.059 0.302 0.000 0.896 414 L HN 0.323 nan 8.230 nan 0.000 0.432 415 Q N -0.455 119.374 119.800 0.049 0.000 2.084 415 Q HA -0.208 4.133 4.340 0.000 0.000 0.202 415 Q C 2.438 178.404 176.000 -0.056 0.000 0.978 415 Q CA 1.573 57.355 55.803 -0.036 0.000 0.844 415 Q CB -0.273 28.462 28.738 -0.006 0.000 0.898 415 Q HN 0.583 nan 8.270 nan 0.000 0.426 416 A N 0.955 123.779 122.820 0.007 0.000 1.902 416 A HA -0.176 4.145 4.320 0.000 0.000 0.217 416 A C 2.051 179.642 177.584 0.011 0.000 1.181 416 A CA 1.177 53.225 52.037 0.018 0.000 0.623 416 A CB -0.601 18.436 19.000 0.061 0.000 0.818 416 A HN 0.345 nan 8.150 nan 0.000 0.443 417 L N 0.089 121.343 121.223 0.051 0.000 2.083 417 L HA -0.132 4.208 4.340 0.000 0.000 0.209 417 L C 2.207 179.031 176.870 -0.077 0.000 1.083 417 L CA 2.638 57.532 54.840 0.088 0.000 0.752 417 L CB -0.651 41.577 42.059 0.281 0.000 0.899 417 L HN 0.602 nan 8.230 nan 0.000 0.433 418 E N -0.819 119.148 120.200 -0.388 0.000 2.051 418 E HA -0.268 4.082 4.350 0.000 0.000 0.192 418 E C 2.184 178.602 176.600 -0.304 0.000 0.991 418 E CA 1.548 57.513 56.400 -0.726 0.000 0.799 418 E CB -0.260 28.810 29.700 -1.049 0.000 0.748 418 E HN 0.441 nan 8.360 nan 0.000 0.449 419 L N 1.288 122.397 121.223 -0.191 0.000 2.083 419 L HA -0.201 4.139 4.340 0.000 0.000 0.209 419 L C 2.413 179.249 176.870 -0.057 0.000 1.083 419 L CA 1.998 56.777 54.840 -0.102 0.000 0.752 419 L CB -0.738 41.280 42.059 -0.069 0.000 0.899 419 L HN 0.156 nan 8.230 nan 0.000 0.433 420 Q N -0.113 119.665 119.800 -0.036 0.000 2.030 420 Q HA -0.202 4.138 4.340 0.000 0.000 0.204 420 Q C 2.079 178.101 176.000 0.036 0.000 0.986 420 Q CA 2.407 58.211 55.803 0.002 0.000 0.843 420 Q CB -0.666 28.089 28.738 0.029 0.000 0.904 420 Q HN 0.621 nan 8.270 nan 0.000 0.420 421 L N 0.003 121.256 121.223 0.050 0.000 2.201 421 L HA -0.142 4.198 4.340 0.000 0.000 0.212 421 L C 2.352 179.282 176.870 0.099 0.000 1.105 421 L CA 0.962 55.878 54.840 0.127 0.000 0.775 421 L CB -0.490 41.605 42.059 0.061 0.000 0.913 421 L HN 0.159 nan 8.230 nan 0.000 0.440 422 K N 0.449 120.857 120.400 0.014 0.000 2.057 422 K HA -0.073 4.248 4.320 0.000 0.000 0.206 422 K C 2.069 178.672 176.600 0.004 0.000 1.050 422 K CA 1.282 57.569 56.287 0.001 0.000 0.935 422 K CB -0.303 32.175 32.500 -0.037 0.000 0.715 422 K HN 0.329 nan 8.250 nan 0.000 0.439 423 L N 0.448 121.664 121.223 -0.011 0.000 2.162 423 L HA -0.010 4.331 4.340 0.000 0.000 0.205 423 L C 2.201 179.035 176.870 -0.060 0.000 1.086 423 L CA 0.747 55.568 54.840 -0.031 0.000 0.778 423 L CB -0.350 41.687 42.059 -0.038 0.000 0.928 423 L HN 0.253 nan 8.230 nan 0.000 0.446 424 N N -0.998 117.665 118.700 -0.062 0.000 2.446 424 N HA -0.081 4.659 4.740 0.000 0.000 0.179 424 N C 0.084 175.316 175.510 -0.463 0.000 1.054 424 N CA 0.370 53.288 53.050 -0.220 0.000 0.905 424 N CB 0.375 38.760 38.487 -0.170 0.000 0.973 424 N HN 0.388 nan 8.380 nan 0.000 0.448 425 H N -1.035 118.010 119.070 -0.042 0.000 2.600 425 H HA 0.181 4.737 4.556 0.000 0.000 0.224 425 H C -2.155 173.154 175.328 -0.032 0.000 1.413 425 H CA -1.085 54.940 56.048 -0.039 0.000 1.401 425 H CB 1.599 31.335 29.762 -0.043 0.000 1.772 425 H HN 0.223 nan 8.280 nan 0.000 0.528 426 P HA -0.188 nan 4.420 nan 0.000 0.219 426 P C 1.599 178.915 177.300 0.027 0.000 1.146 426 P CA 1.297 64.410 63.100 0.022 0.000 0.808 426 P CB 0.384 32.081 31.700 -0.004 0.000 0.779 427 E N -0.004 120.217 120.200 0.034 0.000 2.047 427 E HA -0.082 4.269 4.350 0.000 0.000 0.191 427 E C 0.484 177.100 176.600 0.027 0.000 0.987 427 E CA 0.705 57.121 56.400 0.026 0.000 0.799 427 E CB -0.879 28.835 29.700 0.024 0.000 0.752 427 E HN 0.150 nan 8.360 nan 0.000 0.449 428 S N 1.223 116.949 115.700 0.043 0.000 2.430 428 S HA 0.217 4.687 4.470 0.000 0.000 0.282 428 S C -0.030 174.571 174.600 0.002 0.000 1.186 428 S CA -0.744 57.460 58.200 0.007 0.000 1.060 428 S CB 1.372 64.553 63.200 -0.032 0.000 0.966 428 S HN 0.218 nan 8.310 nan 0.000 0.501 429 S N 3.040 118.739 115.700 -0.002 0.000 2.549 429 S HA 0.119 4.589 4.470 0.000 0.000 0.279 429 S C 0.566 175.168 174.600 0.004 0.000 1.321 429 S CA -0.238 57.965 58.200 0.005 0.000 1.054 429 S CB -0.178 63.024 63.200 0.003 0.000 0.899 429 S HN 0.768 nan 8.310 nan 0.000 0.497 430 Q N 1.532 121.347 119.800 0.025 0.000 2.435 430 Q HA -0.207 4.133 4.340 0.000 0.000 0.286 430 Q C 0.566 176.583 176.000 0.028 0.000 1.229 430 Q CA 0.456 56.285 55.803 0.043 0.000 0.884 430 Q CB -1.922 26.832 28.738 0.026 0.000 1.245 430 Q HN 0.763 nan 8.270 nan 0.000 0.488 431 L N -0.690 120.542 121.223 0.014 0.000 2.046 431 L HA -0.109 4.231 4.340 0.000 0.000 0.208 431 L C 1.830 178.710 176.870 0.017 0.000 1.077 431 L CA 2.136 56.948 54.840 -0.046 0.000 0.747 431 L CB -0.552 41.431 42.059 -0.126 0.000 0.896 431 L HN 0.387 nan 8.230 nan 0.000 0.432 432 F N 0.545 120.450 119.950 -0.075 0.000 2.065 432 F HA -0.287 4.241 4.527 0.001 0.000 0.298 432 F C 2.335 178.119 175.800 -0.027 0.000 1.112 432 F CA 1.694 59.669 58.000 -0.043 0.000 1.212 432 F CB -1.003 37.992 39.000 -0.009 0.000 0.975 432 F HN 0.166 nan 8.300 nan 0.000 0.476 433 A N 0.258 123.044 122.820 -0.057 0.000 1.883 433 A HA -0.239 4.081 4.320 0.000 0.000 0.217 433 A C 2.291 179.794 177.584 -0.134 0.000 1.186 433 A CA 2.079 54.022 52.037 -0.156 0.000 0.624 433 A CB -0.763 18.212 19.000 -0.041 0.000 0.822 433 A HN 0.496 nan 8.150 nan 0.000 0.444 434 K N -0.947 119.398 120.400 -0.091 0.000 2.097 434 K HA -0.109 4.212 4.320 0.000 0.000 0.206 434 K C 1.907 178.446 176.600 -0.102 0.000 1.049 434 K CA 1.317 57.553 56.287 -0.086 0.000 0.933 434 K CB -0.364 32.080 32.500 -0.093 0.000 0.717 434 K HN 0.395 nan 8.250 nan 0.000 0.442 435 L N 1.567 122.696 121.223 -0.156 0.000 2.056 435 L HA -0.111 4.229 4.340 0.000 0.000 0.207 435 L C 1.836 178.650 176.870 -0.094 0.000 1.078 435 L CA 1.485 56.202 54.840 -0.206 0.000 0.749 435 L CB -0.415 41.451 42.059 -0.321 0.000 0.901 435 L HN 0.121 nan 8.230 nan 0.000 0.433 436 L N -0.949 120.197 121.223 -0.128 0.000 2.079 436 L HA -0.255 4.085 4.340 0.000 0.000 0.210 436 L C 2.621 179.506 176.870 0.026 0.000 1.081 436 L CA 1.422 56.229 54.840 -0.055 0.000 0.752 436 L CB -0.660 41.249 42.059 -0.251 0.000 0.896 436 L HN 0.408 nan 8.230 nan 0.000 0.433 437 Q N -0.231 119.567 119.800 -0.003 0.000 2.170 437 Q HA -0.174 4.166 4.340 0.000 0.000 0.203 437 Q C 2.096 178.158 176.000 0.104 0.000 0.976 437 Q CA 0.951 56.775 55.803 0.034 0.000 0.858 437 Q CB 0.028 28.773 28.738 0.011 0.000 0.907 437 Q HN 0.320 nan 8.270 nan 0.000 0.433 438 K N 0.442 120.936 120.400 0.157 0.000 2.280 438 K HA -0.065 4.255 4.320 0.000 0.000 0.202 438 K C 1.779 178.570 176.600 0.318 0.000 1.047 438 K CA 0.942 57.405 56.287 0.294 0.000 0.942 438 K CB -0.147 32.608 32.500 0.426 0.000 0.739 438 K HN 0.369 nan 8.250 nan 0.000 0.457 439 M N 0.243 120.007 119.600 0.274 0.000 2.346 439 M HA -0.141 4.339 4.480 0.000 0.000 0.263 439 M C 1.792 178.163 176.300 0.117 0.000 1.064 439 M CA 1.345 56.773 55.300 0.213 0.000 1.083 439 M CB -0.547 32.160 32.600 0.179 0.000 1.399 439 M HN 0.038 nan 8.290 nan 0.000 0.435 440 T N 0.337 114.959 114.554 0.113 0.000 2.770 440 T HA -0.117 4.233 4.350 0.000 0.000 0.263 440 T C 1.084 175.830 174.700 0.076 0.000 1.039 440 T CA 1.637 63.782 62.100 0.075 0.000 1.142 440 T CB -0.377 68.531 68.868 0.066 0.000 0.868 440 T HN 0.383 nan 8.240 nan 0.000 0.435 441 D N 1.331 121.813 120.400 0.137 0.000 2.133 441 D HA -0.062 4.578 4.640 0.000 0.000 0.195 441 D C 2.026 178.317 176.300 -0.015 0.000 0.997 441 D CA 0.758 54.853 54.000 0.158 0.000 0.840 441 D CB -0.478 40.570 40.800 0.414 0.000 0.947 441 D HN 0.268 nan 8.370 nan 0.000 0.452 442 L N 0.277 121.446 121.223 -0.090 0.000 1.994 442 L HA -0.163 4.177 4.340 0.000 0.000 0.208 442 L C 2.581 179.389 176.870 -0.104 0.000 1.071 442 L CA 1.086 55.773 54.840 -0.256 0.000 0.745 442 L CB -0.296 41.652 42.059 -0.185 0.000 0.892 442 L HN 0.005 nan 8.230 nan 0.000 0.431 443 R N 0.230 120.710 120.500 -0.035 0.000 2.096 443 R HA -0.208 4.132 4.340 0.000 0.000 0.240 443 R C 2.148 178.441 176.300 -0.012 0.000 1.139 443 R CA 1.609 57.703 56.100 -0.010 0.000 0.952 443 R CB -0.866 29.436 30.300 0.003 0.000 0.854 443 R HN 0.590 nan 8.270 nan 0.000 0.436 444 Q N -0.110 119.681 119.800 -0.015 0.000 2.084 444 Q HA -0.126 4.214 4.340 0.000 0.000 0.202 444 Q C 2.166 178.145 176.000 -0.035 0.000 0.978 444 Q CA 1.157 56.951 55.803 -0.015 0.000 0.844 444 Q CB -0.254 28.485 28.738 0.001 0.000 0.898 444 Q HN 0.168 nan 8.270 nan 0.000 0.426 445 I N 0.054 120.580 120.570 -0.074 0.000 2.286 445 I HA -0.228 3.943 4.170 0.000 0.000 0.248 445 I C 2.136 178.229 176.117 -0.041 0.000 1.115 445 I CA 0.986 62.209 61.300 -0.129 0.000 1.392 445 I CB -0.383 37.439 38.000 -0.297 0.000 1.065 445 I HN -0.007 nan 8.210 nan 0.000 0.418 446 V N 0.207 120.150 119.914 0.049 0.000 2.323 446 V HA -0.265 3.855 4.120 0.000 0.000 0.244 446 V C 2.662 178.797 176.094 0.068 0.000 1.041 446 V CA 2.237 64.624 62.300 0.144 0.000 1.025 446 V CB -1.391 30.482 31.823 0.083 0.000 0.656 446 V HN 0.634 nan 8.190 nan 0.000 0.451 447 T N -1.138 113.423 114.554 0.012 0.000 2.708 447 T HA -0.299 4.052 4.350 0.000 0.000 0.266 447 T C 1.793 176.476 174.700 -0.028 0.000 1.037 447 T CA 1.917 64.009 62.100 -0.013 0.000 1.146 447 T CB -0.478 68.381 68.868 -0.015 0.000 0.865 447 T HN 0.590 nan 8.240 nan 0.000 0.435 448 E N 0.213 120.393 120.200 -0.032 0.000 2.118 448 E HA -0.310 4.040 4.350 0.000 0.000 0.195 448 E C 2.205 178.744 176.600 -0.101 0.000 0.992 448 E CA 1.493 57.852 56.400 -0.069 0.000 0.804 448 E CB -0.293 29.365 29.700 -0.071 0.000 0.741 448 E HN 0.805 nan 8.360 nan 0.000 0.458 449 H N -0.142 118.835 119.070 -0.156 0.000 2.321 449 H HA -0.077 4.480 4.556 0.001 0.000 0.300 449 H C 1.933 177.172 175.328 -0.148 0.000 1.087 449 H CA 1.936 57.871 56.048 -0.188 0.000 1.319 449 H CB -0.261 29.486 29.762 -0.025 0.000 1.379 449 H HN 0.041 nan 8.280 nan 0.000 0.501 450 V N 1.075 120.915 119.914 -0.124 0.000 2.568 450 V HA -0.274 3.846 4.120 0.000 0.000 0.253 450 V C 2.314 178.304 176.094 -0.173 0.000 1.072 450 V CA 1.862 64.069 62.300 -0.155 0.000 1.084 450 V CB -0.465 31.306 31.823 -0.085 0.000 0.676 450 V HN 0.518 nan 8.190 nan 0.000 0.469 451 Q N -0.531 119.166 119.800 -0.172 0.000 2.046 451 Q HA -0.110 4.230 4.340 0.000 0.000 0.200 451 Q C 2.220 178.099 176.000 -0.201 0.000 0.975 451 Q CA 1.287 56.998 55.803 -0.153 0.000 0.836 451 Q CB -0.491 28.170 28.738 -0.130 0.000 0.896 451 Q HN 0.474 nan 8.270 nan 0.000 0.428 452 L N 0.412 121.434 121.223 -0.335 0.000 2.201 452 L HA -0.111 4.229 4.340 0.000 0.000 0.212 452 L C 2.288 179.039 176.870 -0.198 0.000 1.105 452 L CA 1.056 55.664 54.840 -0.387 0.000 0.775 452 L CB -0.782 40.693 42.059 -0.973 0.000 0.913 452 L HN 0.123 nan 8.230 nan 0.000 0.440 453 L N -0.768 120.323 121.223 -0.221 0.000 2.027 453 L HA -0.238 4.102 4.340 0.000 0.000 0.206 453 L C 2.739 179.582 176.870 -0.045 0.000 1.074 453 L CA 1.489 56.294 54.840 -0.059 0.000 0.745 453 L CB -0.601 41.418 42.059 -0.068 0.000 0.898 453 L HN 0.453 nan 8.230 nan 0.000 0.433 454 Q N -0.364 119.396 119.800 -0.067 0.000 2.084 454 Q HA -0.153 4.187 4.340 0.000 0.000 0.202 454 Q C 2.021 177.987 176.000 -0.057 0.000 0.978 454 Q CA 1.768 57.543 55.803 -0.046 0.000 0.844 454 Q CB -0.702 28.009 28.738 -0.046 0.000 0.898 454 Q HN 0.297 nan 8.270 nan 0.000 0.426 455 V N 0.761 120.626 119.914 -0.081 0.000 2.720 455 V HA -0.207 3.914 4.120 0.000 0.000 0.256 455 V C 2.162 178.186 176.094 -0.117 0.000 1.082 455 V CA 1.165 63.411 62.300 -0.089 0.000 1.101 455 V CB -0.501 31.262 31.823 -0.101 0.000 0.693 455 V HN 0.316 nan 8.190 nan 0.000 0.479 456 I N -0.061 120.427 120.570 -0.137 0.000 2.493 456 I HA -0.081 4.089 4.170 0.000 0.000 0.254 456 I C 1.685 177.725 176.117 -0.128 0.000 1.160 456 I CA 1.198 62.357 61.300 -0.235 0.000 1.445 456 I CB -0.246 37.565 38.000 -0.316 0.000 1.086 456 I HN 0.082 nan 8.210 nan 0.000 0.433 457 K N 1.659 122.023 120.400 -0.059 0.000 3.277 457 K HA 0.048 4.368 4.320 0.000 0.000 0.291 457 K C 0.256 176.846 176.600 -0.016 0.000 0.994 457 K CA 0.387 56.666 56.287 -0.013 0.000 1.147 457 K CB -0.641 31.863 32.500 0.007 0.000 1.185 457 K HN 0.395 nan 8.250 nan 0.000 0.422 458 K N -1.165 119.216 120.400 -0.032 0.000 2.637 458 K HA 0.097 4.417 4.320 0.000 0.000 0.184 458 K C 0.212 176.804 176.600 -0.013 0.000 1.200 458 K CA 0.050 56.324 56.287 -0.022 0.000 1.122 458 K CB 1.141 33.621 32.500 -0.033 0.000 0.926 458 K HN -0.106 nan 8.250 nan 0.000 0.535 459 T N 0.300 114.854 114.554 0.000 0.000 3.004 459 T HA -0.028 4.322 4.350 0.000 0.000 0.266 459 T C 1.430 176.170 174.700 0.066 0.000 0.986 459 T CA -0.033 62.094 62.100 0.046 0.000 0.902 459 T CB 0.464 69.388 68.868 0.093 0.000 1.118 459 T HN 0.345 nan 8.240 nan 0.000 0.522 460 E N 1.786 122.017 120.200 0.052 0.000 2.023 460 E HA -0.077 4.273 4.350 0.000 0.000 0.196 460 E C 0.550 177.171 176.600 0.035 0.000 1.003 460 E CA 1.104 57.537 56.400 0.056 0.000 0.809 460 E CB -0.366 29.366 29.700 0.053 0.000 0.755 460 E HN 0.219 nan 8.360 nan 0.000 0.449 467 P HA -0.108 nan 4.420 nan 0.000 0.217 467 P C 1.744 179.081 177.300 0.061 0.000 1.148 467 P CA 1.215 64.417 63.100 0.171 0.000 0.828 467 P CB 0.042 31.812 31.700 0.118 0.000 0.783 468 L N -1.551 119.690 121.223 0.030 0.000 2.179 468 L HA -0.006 4.335 4.340 0.000 0.000 0.208 468 L C 2.004 178.829 176.870 -0.075 0.000 1.096 468 L CA 1.389 56.219 54.840 -0.017 0.000 0.779 468 L CB -1.340 40.713 42.059 -0.010 0.000 0.922 468 L HN -0.109 nan 8.230 nan 0.000 0.443 469 L N -0.577 120.593 121.223 -0.089 0.000 2.072 469 L HA -0.179 4.161 4.340 0.000 0.000 0.205 469 L C 2.513 179.275 176.870 -0.181 0.000 1.079 469 L CA 1.802 56.548 54.840 -0.158 0.000 0.752 469 L CB -0.768 41.220 42.059 -0.118 0.000 0.906 469 L HN 0.487 nan 8.230 nan 0.000 0.436 470 Q N -0.822 118.905 119.800 -0.122 0.000 2.135 470 Q HA -0.287 4.053 4.340 0.000 0.000 0.204 470 Q C 2.045 178.044 176.000 -0.001 0.000 0.981 470 Q CA 1.870 57.676 55.803 0.005 0.000 0.856 470 Q CB -0.035 28.733 28.738 0.051 0.000 0.902 470 Q HN 0.515 nan 8.270 nan 0.000 0.425 471 E N 0.577 120.745 120.200 -0.053 0.000 2.153 471 E HA -0.140 4.211 4.350 0.000 0.000 0.194 471 E C 1.673 178.191 176.600 -0.135 0.000 0.988 471 E CA 1.192 57.556 56.400 -0.060 0.000 0.811 471 E CB -0.205 29.463 29.700 -0.052 0.000 0.746 471 E HN 0.532 nan 8.360 nan 0.000 0.466 472 I N -0.020 120.379 120.570 -0.286 0.000 2.454 472 I HA -0.193 3.977 4.170 0.000 0.000 0.254 472 I C 0.334 176.159 176.117 -0.487 0.000 1.156 472 I CA 0.552 61.578 61.300 -0.457 0.000 1.433 472 I CB -0.178 37.394 38.000 -0.712 0.000 1.082 472 I HN 0.044 nan 8.210 nan 0.000 0.432 473 Y N 0.000 120.279 120.300 -0.035 0.000 2.660 473 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 473 Y CA 0.000 58.087 58.100 -0.021 0.000 1.940 473 Y CB 0.000 38.453 38.460 -0.011 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758