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 1i7i_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH IXXXXXXXKE 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 KKTETXXSLH 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 0.000 176.597 176.600 -0.005 0.000 1.382 207 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 207 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 208 S N -0.406 115.289 115.700 -0.008 0.000 2.481 208 S HA -0.039 4.434 4.470 0.004 0.000 0.231 208 S C 1.612 176.207 174.600 -0.008 0.000 0.996 208 S CA 0.993 59.186 58.200 -0.012 0.000 0.942 208 S CB -0.035 63.155 63.200 -0.017 0.000 0.768 208 S HN 0.531 nan 8.310 nan 0.000 0.520 209 A N 1.933 124.750 122.820 -0.005 0.000 2.066 209 A HA -0.016 4.307 4.320 0.004 0.000 0.218 209 A C 1.788 179.374 177.584 0.004 0.000 1.157 209 A CA 1.295 53.331 52.037 -0.001 0.000 0.670 209 A CB -0.423 18.576 19.000 -0.000 0.000 0.804 209 A HN 0.494 nan 8.150 nan 0.000 0.453 210 D N 0.175 120.577 120.400 0.003 0.000 2.137 210 D HA -0.032 4.611 4.640 0.004 0.000 0.202 210 D C 1.938 178.246 176.300 0.013 0.000 0.970 210 D CA 0.746 54.750 54.000 0.006 0.000 0.837 210 D CB -0.314 40.488 40.800 0.003 0.000 0.981 210 D HN 0.434 nan 8.370 nan 0.000 0.475 211 L N 0.498 121.726 121.223 0.009 0.000 2.083 211 L HA -0.091 4.251 4.340 0.004 0.000 0.209 211 L C 2.506 179.388 176.870 0.020 0.000 1.083 211 L CA 0.791 55.639 54.840 0.013 0.000 0.752 211 L CB -0.223 41.835 42.059 -0.002 0.000 0.899 211 L HN -0.079 nan 8.230 nan 0.000 0.433 212 R N 0.202 120.709 120.500 0.011 0.000 2.090 212 R HA -0.032 4.310 4.340 0.004 0.000 0.228 212 R C 2.301 178.622 176.300 0.035 0.000 1.110 212 R CA 1.345 57.453 56.100 0.012 0.000 0.973 212 R CB -0.642 29.658 30.300 -0.000 0.000 0.869 212 R HN 0.334 nan 8.270 nan 0.000 0.440 213 A N 1.103 123.946 122.820 0.038 0.000 1.898 213 A HA -0.135 4.187 4.320 0.004 0.000 0.216 213 A C 2.140 179.780 177.584 0.092 0.000 1.181 213 A CA 1.022 53.093 52.037 0.056 0.000 0.620 213 A CB -0.515 18.506 19.000 0.035 0.000 0.819 213 A HN 0.229 nan 8.150 nan 0.000 0.442 214 L N -0.134 121.135 121.223 0.077 0.000 2.083 214 L HA -0.062 4.280 4.340 0.004 0.000 0.209 214 L C 2.556 179.527 176.870 0.169 0.000 1.083 214 L CA 2.165 57.071 54.840 0.110 0.000 0.752 214 L CB -0.801 41.302 42.059 0.074 0.000 0.899 214 L HN 0.335 nan 8.230 nan 0.000 0.433 215 A N -0.418 122.476 122.820 0.123 0.000 1.873 215 A HA -0.253 4.069 4.320 0.004 0.000 0.215 215 A C 2.473 180.152 177.584 0.158 0.000 1.186 215 A CA 1.918 54.029 52.037 0.123 0.000 0.616 215 A CB -0.636 18.401 19.000 0.061 0.000 0.823 215 A HN 0.516 nan 8.150 nan 0.000 0.442 216 K N -1.030 119.455 120.400 0.143 0.000 2.057 216 K HA -0.235 4.087 4.320 0.004 0.000 0.207 216 K C 2.125 178.863 176.600 0.230 0.000 1.049 216 K CA 1.530 57.923 56.287 0.177 0.000 0.931 216 K CB -0.392 32.185 32.500 0.129 0.000 0.714 216 K HN 0.740 nan 8.250 nan 0.000 0.440 217 H N 0.984 120.132 119.070 0.131 0.000 2.353 217 H HA -0.121 4.437 4.556 0.004 0.000 0.300 217 H C 1.974 177.398 175.328 0.159 0.000 1.090 217 H CA 1.827 57.946 56.048 0.118 0.000 1.327 217 H CB -0.080 29.728 29.762 0.076 0.000 1.383 217 H HN 0.213 nan 8.280 nan 0.000 0.508 218 L N -0.219 121.074 121.223 0.118 0.000 2.093 218 L HA -0.199 4.143 4.340 0.004 0.000 0.208 218 L C 2.722 179.755 176.870 0.271 0.000 1.085 218 L CA 1.375 56.317 54.840 0.170 0.000 0.755 218 L CB -0.735 41.502 42.059 0.296 0.000 0.904 218 L HN 0.250 nan 8.230 nan 0.000 0.435 219 Y N 1.312 121.675 120.300 0.106 0.000 2.145 219 Y HA -0.295 4.257 4.550 0.004 0.000 0.286 219 Y C 2.313 178.292 175.900 0.132 0.000 1.145 219 Y CA 1.777 59.923 58.100 0.077 0.000 1.148 219 Y CB -0.318 38.156 38.460 0.023 0.000 0.981 219 Y HN 0.214 nan 8.280 nan 0.000 0.507 220 D N -0.843 119.566 120.400 0.014 0.000 2.182 220 D HA -0.187 4.456 4.640 0.004 0.000 0.201 220 D C 2.348 178.594 176.300 -0.090 0.000 0.986 220 D CA 1.587 55.534 54.000 -0.087 0.000 0.847 220 D CB -0.439 40.369 40.800 0.014 0.000 0.942 220 D HN 0.386 nan 8.370 nan 0.000 0.467 221 S N -0.879 114.790 115.700 -0.051 0.000 2.436 221 S HA -0.155 4.317 4.470 0.004 0.000 0.228 221 S C 1.937 176.639 174.600 0.170 0.000 1.014 221 S CA 0.271 58.480 58.200 0.014 0.000 0.950 221 S CB -0.206 62.957 63.200 -0.063 0.000 0.784 221 S HN 0.323 nan 8.310 nan 0.000 0.504 222 Y N 1.773 122.103 120.300 0.050 0.000 2.184 222 Y HA 0.036 4.588 4.550 0.004 0.000 0.290 222 Y C 1.883 177.741 175.900 -0.071 0.000 1.129 222 Y CA 1.336 59.400 58.100 -0.061 0.000 1.144 222 Y CB -0.377 38.011 38.460 -0.119 0.000 0.995 222 Y HN 0.203 nan 8.280 nan 0.000 0.513 223 I N 1.023 121.602 120.570 0.015 0.000 2.264 223 I HA -0.301 3.871 4.170 0.004 0.000 0.248 223 I C 1.933 177.976 176.117 -0.123 0.000 1.111 223 I CA 1.719 62.958 61.300 -0.101 0.000 1.382 223 I CB -1.063 36.792 38.000 -0.242 0.000 1.060 223 I HN 0.332 nan 8.210 nan 0.000 0.418 224 K N -0.207 120.119 120.400 -0.125 0.000 2.305 224 K HA 0.045 4.367 4.320 0.004 0.000 0.199 224 K C 2.075 178.550 176.600 -0.208 0.000 1.047 224 K CA 0.743 56.952 56.287 -0.130 0.000 0.976 224 K CB 0.043 32.486 32.500 -0.094 0.000 0.765 224 K HN 0.107 nan 8.250 nan 0.000 0.474 225 S N 0.157 115.654 115.700 -0.337 0.000 2.458 225 S HA 0.134 4.607 4.470 0.004 0.000 0.223 225 S C -0.095 173.991 174.600 -0.858 0.000 1.019 225 S CA 0.352 58.180 58.200 -0.621 0.000 0.937 225 S CB 0.161 62.868 63.200 -0.821 0.000 0.788 225 S HN 0.074 nan 8.310 nan 0.000 0.511 226 F N 1.365 121.105 119.950 -0.350 0.000 2.366 226 F HA 0.421 4.950 4.527 0.004 0.000 0.366 226 F C -2.021 173.617 175.800 -0.269 0.000 1.096 226 F CA -2.536 55.239 58.000 -0.376 0.000 1.060 226 F CB 1.025 39.631 39.000 -0.657 0.000 1.282 226 F HN -0.101 nan 8.300 nan 0.000 0.450 227 P HA -0.191 nan 4.420 nan 0.000 0.214 227 P C 0.450 177.753 177.300 0.005 0.000 1.163 227 P CA 1.209 64.297 63.100 -0.020 0.000 0.889 227 P CB 0.430 32.123 31.700 -0.011 0.000 0.790 228 L N 0.681 121.914 121.223 0.017 0.000 2.328 228 L HA 0.162 4.504 4.340 0.004 0.000 0.280 228 L C 0.379 177.261 176.870 0.020 0.000 1.111 228 L CA -0.546 54.311 54.840 0.028 0.000 0.909 228 L CB -0.166 41.916 42.059 0.037 0.000 1.277 228 L HN 0.092 nan 8.230 nan 0.000 0.433 229 T N -0.893 113.688 114.554 0.046 0.000 2.882 229 T HA 0.098 4.450 4.350 0.004 0.000 0.287 229 T C 1.089 175.862 174.700 0.121 0.000 1.014 229 T CA -0.664 61.496 62.100 0.100 0.000 1.049 229 T CB 1.701 70.674 68.868 0.175 0.000 1.001 229 T HN 0.533 nan 8.240 nan 0.000 0.525 230 K N 0.704 121.204 120.400 0.166 0.000 2.063 230 K HA -0.136 4.186 4.320 0.004 0.000 0.208 230 K C 2.405 179.076 176.600 0.118 0.000 1.048 230 K CA 1.347 57.716 56.287 0.137 0.000 0.928 230 K CB -0.823 31.767 32.500 0.151 0.000 0.713 230 K HN 0.746 nan 8.250 nan 0.000 0.442 231 A N 1.251 124.149 122.820 0.131 0.000 1.933 231 A HA -0.181 4.141 4.320 0.004 0.000 0.218 231 A C 1.937 179.574 177.584 0.088 0.000 1.175 231 A CA 1.683 53.784 52.037 0.105 0.000 0.628 231 A CB -0.337 18.735 19.000 0.120 0.000 0.814 231 A HN 0.316 nan 8.150 nan 0.000 0.444 232 K N -0.545 119.910 120.400 0.092 0.000 2.025 232 K HA -0.015 4.308 4.320 0.004 0.000 0.207 232 K C 2.306 178.949 176.600 0.072 0.000 1.049 232 K CA 1.097 57.429 56.287 0.075 0.000 0.933 232 K CB -0.287 32.256 32.500 0.071 0.000 0.714 232 K HN 0.425 nan 8.250 nan 0.000 0.438 233 A N 1.147 124.015 122.820 0.080 0.000 1.969 233 A HA -0.143 4.179 4.320 0.004 0.000 0.218 233 A C 2.032 179.662 177.584 0.077 0.000 1.169 233 A CA 1.315 53.403 52.037 0.085 0.000 0.635 233 A CB -0.297 18.760 19.000 0.094 0.000 0.810 233 A HN 0.071 nan 8.150 nan 0.000 0.445 234 R N 0.158 120.702 120.500 0.073 0.000 2.115 234 R HA 0.087 4.430 4.340 0.004 0.000 0.226 234 R C 2.041 178.366 176.300 0.042 0.000 1.100 234 R CA 1.502 57.638 56.100 0.059 0.000 0.980 234 R CB -0.886 29.451 30.300 0.060 0.000 0.875 234 R HN 0.405 nan 8.270 nan 0.000 0.445 235 A N -0.145 122.701 122.820 0.044 0.000 1.968 235 A HA -0.000 4.322 4.320 0.004 0.000 0.217 235 A C 2.143 179.741 177.584 0.024 0.000 1.169 235 A CA 1.125 53.182 52.037 0.033 0.000 0.638 235 A CB -0.348 18.675 19.000 0.039 0.000 0.812 235 A HN 0.308 nan 8.150 nan 0.000 0.446 236 I N -0.419 120.170 120.570 0.032 0.000 2.277 236 I HA -0.088 4.084 4.170 0.004 0.000 0.243 236 I C 1.620 177.728 176.117 -0.015 0.000 1.094 236 I CA 0.272 61.585 61.300 0.022 0.000 1.393 236 I CB -0.371 37.660 38.000 0.051 0.000 1.078 236 I HN 0.245 nan 8.210 nan 0.000 0.417 237 L N 0.018 121.238 121.223 -0.005 0.000 2.360 237 L HA -0.080 4.262 4.340 0.004 0.000 0.161 237 L C 2.294 179.124 176.870 -0.066 0.000 0.874 237 L CA 0.493 55.302 54.840 -0.051 0.000 1.257 237 L CB -0.632 41.438 42.059 0.020 0.000 1.645 237 L HN 0.135 nan 8.230 nan 0.000 0.442 238 T N -0.188 114.335 114.554 -0.053 0.000 2.731 238 T HA -0.237 4.116 4.350 0.004 0.000 0.263 238 T C 0.870 175.549 174.700 -0.035 0.000 1.033 238 T CA 1.306 63.380 62.100 -0.043 0.000 1.160 238 T CB -0.937 67.924 68.868 -0.011 0.000 0.849 238 T HN 0.719 nan 8.240 nan 0.000 0.469 239 G N 1.160 109.949 108.800 -0.018 0.000 2.334 239 G HA2 0.232 4.195 3.960 0.004 0.000 0.261 239 G HA3 0.232 4.195 3.960 0.004 0.000 0.261 239 G C 0.655 175.544 174.900 -0.020 0.000 1.257 239 G CA -0.436 44.657 45.100 -0.011 0.000 0.935 239 G HN 0.401 nan 8.290 nan 0.000 0.480 240 K N 1.277 121.665 120.400 -0.020 0.000 1.972 240 K HA -0.120 4.202 4.320 0.004 0.000 0.227 240 K C 1.450 178.042 176.600 -0.013 0.000 1.046 240 K CA 1.763 58.036 56.287 -0.023 0.000 1.013 240 K CB -0.444 32.045 32.500 -0.018 0.000 0.741 240 K HN 0.519 nan 8.250 nan 0.000 0.446 241 T N 1.342 115.893 114.554 -0.004 0.000 3.795 241 T HA -0.124 4.228 4.350 0.004 0.000 0.370 241 T C 0.014 174.716 174.700 0.003 0.000 0.761 241 T CA 1.050 63.153 62.100 0.004 0.000 1.923 241 T CB -1.935 66.939 68.868 0.010 0.000 1.795 241 T HN 0.607 nan 8.240 nan 0.000 0.762 242 T N 0.318 114.871 114.554 -0.001 0.000 4.750 242 T HA 0.218 4.570 4.350 0.004 0.000 0.216 242 T C 0.818 175.522 174.700 0.007 0.000 0.791 242 T CA 0.198 62.297 62.100 -0.000 0.000 1.057 242 T CB -0.108 68.757 68.868 -0.006 0.000 1.433 242 T HN 0.706 nan 8.240 nan 0.000 1.019 243 D N 1.084 121.492 120.400 0.013 0.000 2.563 243 D HA 0.072 4.714 4.640 0.004 0.000 0.237 243 D C 0.072 176.386 176.300 0.024 0.000 1.282 243 D CA -0.689 53.321 54.000 0.017 0.000 0.816 243 D CB 0.144 40.955 40.800 0.017 0.000 1.066 243 D HN 0.783 nan 8.370 nan 0.000 0.501 244 K N 0.077 120.493 120.400 0.026 0.000 2.095 244 K HA 0.072 4.395 4.320 0.004 0.000 0.325 244 K C -1.099 175.526 176.600 0.041 0.000 1.786 244 K CA -0.386 55.924 56.287 0.038 0.000 0.936 244 K CB -0.944 31.581 32.500 0.042 0.000 1.390 244 K HN -0.014 nan 8.250 nan 0.000 0.417 245 S N 1.787 117.510 115.700 0.038 0.000 2.601 245 S HA 0.631 5.103 4.470 0.004 0.000 0.271 245 S C -1.496 173.148 174.600 0.073 0.000 1.305 245 S CA -0.910 57.309 58.200 0.031 0.000 1.022 245 S CB 0.403 63.606 63.200 0.005 0.000 0.940 245 S HN 0.516 nan 8.310 nan 0.000 0.525 246 P HA 0.260 nan 4.420 nan 0.000 0.278 246 P C -0.928 176.497 177.300 0.208 0.000 1.238 246 P CA -0.599 62.602 63.100 0.168 0.000 0.794 246 P CB 0.352 32.168 31.700 0.193 0.000 0.955 247 F N 3.367 123.397 119.950 0.134 0.000 2.533 247 F HA 0.107 4.636 4.527 0.004 0.000 0.378 247 F C -0.091 175.828 175.800 0.198 0.000 1.070 247 F CA -0.047 58.033 58.000 0.133 0.000 1.172 247 F CB 0.300 39.360 39.000 0.100 0.000 1.085 247 F HN 0.018 nan 8.300 nan 0.000 0.552 248 V N 8.303 128.055 119.914 -0.270 0.000 2.530 248 V HA 0.174 4.297 4.120 0.004 0.000 0.282 248 V C 0.413 176.442 176.094 -0.109 0.000 1.048 248 V CA -0.439 61.863 62.300 0.003 0.000 0.997 248 V CB 1.155 33.041 31.823 0.104 0.000 0.987 248 V HN 0.550 nan 8.190 nan 0.000 0.477 249 I N 6.019 126.642 120.570 0.088 0.000 2.390 249 I HA 0.301 4.473 4.170 0.004 0.000 0.283 249 I C 0.092 176.149 176.117 -0.101 0.000 1.016 249 I CA -0.290 60.971 61.300 -0.064 0.000 1.151 249 I CB 0.867 38.926 38.000 0.098 0.000 1.293 249 I HN 0.868 nan 8.210 nan 0.000 0.458 250 Y N 2.321 122.473 120.300 -0.248 0.000 2.452 250 Y HA 0.446 4.998 4.550 0.004 0.000 0.262 250 Y C 0.364 175.999 175.900 -0.441 0.000 1.089 250 Y CA -0.591 57.382 58.100 -0.213 0.000 1.262 250 Y CB 0.311 38.716 38.460 -0.092 0.000 1.236 250 Y HN 0.234 nan 8.280 nan 0.000 0.512 251 D N 0.233 119.848 120.400 -1.309 0.000 2.442 251 D HA 0.183 4.826 4.640 0.004 0.000 0.254 251 D C 0.473 176.217 176.300 -0.926 0.000 1.069 251 D CA -0.369 53.083 54.000 -0.913 0.000 1.017 251 D CB 2.173 42.496 40.800 -0.795 0.000 1.172 251 D HN 0.129 nan 8.370 nan 0.000 0.561 252 M N 1.306 120.661 119.600 -0.408 0.000 2.288 252 M HA -0.049 4.434 4.480 0.004 0.000 0.266 252 M C 1.388 177.584 176.300 -0.173 0.000 1.072 252 M CA 1.400 56.610 55.300 -0.150 0.000 1.132 252 M CB -0.491 32.135 32.600 0.043 0.000 1.386 252 M HN 0.340 nan 8.290 nan 0.000 0.432 253 N N -0.664 117.910 118.700 -0.210 0.000 2.171 253 N HA -0.126 4.616 4.740 0.004 0.000 0.184 253 N C 1.514 176.913 175.510 -0.186 0.000 1.021 253 N CA 1.823 54.781 53.050 -0.154 0.000 0.854 253 N CB -0.181 38.239 38.487 -0.112 0.000 0.994 253 N HN 0.470 nan 8.380 nan 0.000 0.426 254 S N 0.010 115.484 115.700 -0.376 0.000 2.428 254 S HA -0.040 4.432 4.470 0.004 0.000 0.230 254 S C 2.033 176.576 174.600 -0.096 0.000 1.014 254 S CA 0.314 58.340 58.200 -0.291 0.000 0.957 254 S CB -0.611 62.118 63.200 -0.785 0.000 0.784 254 S HN 0.405 nan 8.310 nan 0.000 0.499 255 L N 0.490 121.584 121.223 -0.215 0.000 2.017 255 L HA -0.047 4.296 4.340 0.004 0.000 0.208 255 L C 2.715 179.559 176.870 -0.044 0.000 1.073 255 L CA 1.706 56.516 54.840 -0.050 0.000 0.745 255 L CB -0.370 41.699 42.059 0.015 0.000 0.894 255 L HN 0.357 nan 8.230 nan 0.000 0.432 256 M N -1.141 118.418 119.600 -0.067 0.000 2.080 256 M HA -0.307 4.175 4.480 0.004 0.000 0.260 256 M C 2.345 178.557 176.300 -0.146 0.000 1.068 256 M CA 1.805 57.050 55.300 -0.092 0.000 1.109 256 M CB -0.283 32.276 32.600 -0.067 0.000 1.342 256 M HN 0.306 nan 8.290 nan 0.000 0.405 257 M N -0.318 119.226 119.600 -0.095 0.000 2.080 257 M HA -0.143 4.339 4.480 0.004 0.000 0.260 257 M C 2.380 178.446 176.300 -0.390 0.000 1.068 257 M CA 2.055 57.276 55.300 -0.131 0.000 1.109 257 M CB -1.669 31.007 32.600 0.126 0.000 1.342 257 M HN 0.452 nan 8.290 nan 0.000 0.405 258 G N 0.159 108.767 108.800 -0.320 0.000 2.459 258 G HA2 -0.237 3.725 3.960 0.004 0.000 0.217 258 G HA3 -0.237 3.725 3.960 0.004 0.000 0.217 258 G C 1.337 175.746 174.900 -0.818 0.000 1.183 258 G CA 0.933 45.710 45.100 -0.539 0.000 0.776 258 G HN 0.552 nan 8.290 nan 0.000 0.552 259 E N 0.044 119.692 120.200 -0.920 0.000 2.219 259 E HA -0.155 4.197 4.350 0.004 0.000 0.198 259 E C 1.948 178.151 176.600 -0.662 0.000 0.998 259 E CA 0.981 56.689 56.400 -1.152 0.000 0.818 259 E CB 0.015 29.343 29.700 -0.620 0.000 0.741 259 E HN 0.470 nan 8.360 nan 0.000 0.477 260 D N 0.621 120.732 120.400 -0.481 0.000 2.255 260 D HA -0.105 4.538 4.640 0.004 0.000 0.224 260 D C 1.732 177.837 176.300 -0.325 0.000 0.997 260 D CA 0.765 54.566 54.000 -0.331 0.000 0.906 260 D CB 0.264 40.911 40.800 -0.255 0.000 1.047 260 D HN -0.127 nan 8.370 nan 0.000 0.458 261 K N 0.678 120.839 120.400 -0.399 0.000 2.034 261 K HA -0.090 4.233 4.320 0.004 0.000 0.214 261 K C 1.128 177.558 176.600 -0.282 0.000 1.051 261 K CA 0.737 56.805 56.287 -0.364 0.000 0.931 261 K CB -0.649 31.500 32.500 -0.584 0.000 0.715 261 K HN 0.364 nan 8.250 nan 0.000 0.446 262 I N 2.294 122.661 120.570 -0.340 0.000 2.342 262 I HA 0.046 4.218 4.170 0.004 0.000 0.291 262 I C -0.032 175.979 176.117 -0.177 0.000 1.010 262 I CA -0.633 60.575 61.300 -0.152 0.000 1.308 262 I CB 0.853 38.863 38.000 0.016 0.000 1.400 262 I HN -0.229 nan 8.210 nan 0.000 0.488 263 K N 7.222 127.595 120.400 -0.045 0.000 2.111 263 K HA 0.277 4.599 4.320 0.004 0.000 0.249 263 K C -0.480 176.176 176.600 0.093 0.000 1.157 263 K CA 0.074 56.337 56.287 -0.041 0.000 1.048 263 K CB -0.543 31.940 32.500 -0.028 0.000 1.498 263 K HN 0.329 nan 8.250 nan 0.000 0.344 264 F N 2.271 122.131 119.950 -0.150 0.000 2.593 264 F HA -0.158 4.371 4.527 0.004 0.000 0.393 264 F C 1.488 177.125 175.800 -0.272 0.000 1.037 264 F CA -0.177 57.705 58.000 -0.197 0.000 1.195 264 F CB 0.514 39.312 39.000 -0.337 0.000 1.034 264 F HN 0.416 nan 8.300 nan 0.000 0.552 265 K N 2.131 122.459 120.400 -0.122 0.000 2.360 265 K HA -0.151 4.171 4.320 0.004 0.000 0.201 265 K C 0.564 176.946 176.600 -0.364 0.000 1.046 265 K CA 0.694 56.803 56.287 -0.296 0.000 0.945 265 K CB -0.261 31.956 32.500 -0.473 0.000 0.750 265 K HN 0.527 nan 8.250 nan 0.000 0.464 266 H N -0.009 118.784 119.070 -0.462 0.000 2.489 266 H HA 0.359 4.917 4.556 0.004 0.000 0.322 266 H C -0.117 175.173 175.328 -0.063 0.000 1.091 266 H CA -0.558 55.341 56.048 -0.248 0.000 1.291 266 H CB 1.024 30.643 29.762 -0.239 0.000 1.436 266 H HN -0.224 nan 8.280 nan 0.000 0.480 276 E N 1.157 121.349 120.200 -0.014 0.000 2.598 276 E HA -0.122 4.230 4.350 0.004 0.000 0.273 276 E C 0.788 177.373 176.600 -0.025 0.000 1.029 276 E CA 0.541 56.925 56.400 -0.026 0.000 0.985 276 E CB 0.765 30.427 29.700 -0.063 0.000 0.988 276 E HN 0.267 nan 8.360 nan 0.000 0.460 277 V N 3.117 123.031 119.914 -0.000 0.000 2.283 277 V HA -0.260 3.862 4.120 0.004 0.000 0.243 277 V C 2.013 178.101 176.094 -0.011 0.000 1.039 277 V CA 2.275 64.602 62.300 0.045 0.000 1.016 277 V CB -0.568 31.323 31.823 0.113 0.000 0.650 277 V HN 0.862 nan 8.190 nan 0.000 0.449 278 A N -0.139 122.616 122.820 -0.109 0.000 1.948 278 A HA -0.225 4.097 4.320 0.004 0.000 0.220 278 A C 2.137 179.436 177.584 -0.474 0.000 1.177 278 A CA 2.166 54.040 52.037 -0.271 0.000 0.636 278 A CB -0.592 18.197 19.000 -0.351 0.000 0.815 278 A HN 0.545 nan 8.150 nan 0.000 0.449 279 I N -1.498 118.799 120.570 -0.455 0.000 2.353 279 I HA -0.189 3.983 4.170 0.004 0.000 0.248 279 I C 2.732 178.810 176.117 -0.066 0.000 1.119 279 I CA 0.960 62.041 61.300 -0.364 0.000 1.417 279 I CB -0.329 37.524 38.000 -0.245 0.000 1.078 279 I HN 0.282 nan 8.210 nan 0.000 0.421 280 R N 0.710 121.213 120.500 0.005 0.000 2.092 280 R HA -0.082 4.260 4.340 0.004 0.000 0.231 280 R C 2.287 178.697 176.300 0.183 0.000 1.119 280 R CA 1.297 57.479 56.100 0.137 0.000 0.970 280 R CB -0.185 30.208 30.300 0.155 0.000 0.864 280 R HN 0.356 nan 8.270 nan 0.000 0.440 281 I N -0.244 120.407 120.570 0.135 0.000 2.286 281 I HA -0.246 3.926 4.170 0.004 0.000 0.245 281 I C 2.114 178.276 176.117 0.074 0.000 1.104 281 I CA 0.876 62.258 61.300 0.136 0.000 1.397 281 I CB -0.267 37.836 38.000 0.173 0.000 1.072 281 I HN 0.070 nan 8.210 nan 0.000 0.417 282 F N 2.197 122.082 119.950 -0.109 0.000 2.065 282 F HA -0.311 4.218 4.527 0.004 0.000 0.298 282 F C 2.632 178.326 175.800 -0.177 0.000 1.112 282 F CA 1.917 59.813 58.000 -0.173 0.000 1.212 282 F CB -0.455 38.372 39.000 -0.288 0.000 0.975 282 F HN 0.061 nan 8.300 nan 0.000 0.476 283 Q N -0.297 119.452 119.800 -0.085 0.000 2.226 283 Q HA -0.124 4.218 4.340 0.004 0.000 0.204 283 Q C 2.472 178.181 176.000 -0.485 0.000 0.975 283 Q CA 1.081 56.732 55.803 -0.253 0.000 0.866 283 Q CB -0.735 27.976 28.738 -0.044 0.000 0.915 283 Q HN 0.626 nan 8.270 nan 0.000 0.440 284 G N 0.428 108.878 108.800 -0.583 0.000 2.402 284 G HA2 -0.245 3.718 3.960 0.004 0.000 0.216 284 G HA3 -0.245 3.718 3.960 0.004 0.000 0.216 284 G C 1.448 176.094 174.900 -0.424 0.000 1.162 284 G CA 0.867 45.421 45.100 -0.911 0.000 0.777 284 G HN 0.375 nan 8.290 nan 0.000 0.539 285 C N 0.140 119.265 119.300 -0.292 0.000 2.446 285 C HA -0.023 4.439 4.460 0.004 0.000 0.277 285 C C 2.938 177.784 174.990 -0.240 0.000 1.275 285 C CA 0.904 59.808 59.018 -0.190 0.000 1.727 285 C CB -0.924 26.763 27.740 -0.087 0.000 2.010 285 C HN 0.520 nan 8.230 nan 0.000 0.486 286 Q N -0.391 119.164 119.800 -0.408 0.000 2.061 286 Q HA -0.233 4.109 4.340 0.004 0.000 0.204 286 Q C 2.029 177.895 176.000 -0.224 0.000 0.984 286 Q CA 1.870 57.416 55.803 -0.428 0.000 0.846 286 Q CB -0.396 27.876 28.738 -0.776 0.000 0.902 286 Q HN 0.770 nan 8.270 nan 0.000 0.421 287 F N 1.445 121.191 119.950 -0.340 0.000 2.102 287 F HA -0.226 4.303 4.527 0.004 0.000 0.298 287 F C 2.394 178.154 175.800 -0.065 0.000 1.105 287 F CA 1.591 59.542 58.000 -0.080 0.000 1.239 287 F CB 0.010 38.944 39.000 -0.111 0.000 0.991 287 F HN -0.107 nan 8.300 nan 0.000 0.474 288 R N 0.382 120.952 120.500 0.118 0.000 2.148 288 R HA -0.108 4.234 4.340 0.004 0.000 0.227 288 R C 2.373 178.616 176.300 -0.095 0.000 1.103 288 R CA 1.596 57.710 56.100 0.024 0.000 0.983 288 R CB -1.157 29.147 30.300 0.007 0.000 0.874 288 R HN 0.349 nan 8.270 nan 0.000 0.451 289 S N -0.984 114.646 115.700 -0.116 0.000 2.368 289 S HA -0.036 4.437 4.470 0.004 0.000 0.224 289 S C 1.793 176.300 174.600 -0.155 0.000 1.029 289 S CA 1.212 59.318 58.200 -0.155 0.000 0.988 289 S CB -0.212 62.904 63.200 -0.140 0.000 0.838 289 S HN 0.177 nan 8.310 nan 0.000 0.462 290 V N 1.916 121.753 119.914 -0.128 0.000 2.343 290 V HA -0.127 3.996 4.120 0.004 0.000 0.247 290 V C 2.513 178.484 176.094 -0.205 0.000 1.051 290 V CA 2.023 64.237 62.300 -0.144 0.000 1.036 290 V CB -0.725 31.024 31.823 -0.123 0.000 0.654 290 V HN 0.534 nan 8.190 nan 0.000 0.451 291 E N 0.312 120.355 120.200 -0.262 0.000 2.051 291 E HA -0.202 4.150 4.350 0.004 0.000 0.192 291 E C 2.368 178.886 176.600 -0.137 0.000 0.991 291 E CA 1.343 57.613 56.400 -0.217 0.000 0.799 291 E CB -0.338 29.248 29.700 -0.190 0.000 0.748 291 E HN 0.588 nan 8.360 nan 0.000 0.449 292 A N 1.029 123.777 122.820 -0.120 0.000 1.933 292 A HA -0.154 4.168 4.320 0.004 0.000 0.218 292 A C 2.509 180.041 177.584 -0.086 0.000 1.175 292 A CA 1.195 53.183 52.037 -0.081 0.000 0.628 292 A CB -0.695 18.234 19.000 -0.118 0.000 0.814 292 A HN 0.115 nan 8.150 nan 0.000 0.444 293 V N -0.392 119.440 119.914 -0.136 0.000 2.287 293 V HA -0.298 3.825 4.120 0.004 0.000 0.248 293 V C 2.746 178.778 176.094 -0.103 0.000 1.053 293 V CA 2.367 64.588 62.300 -0.132 0.000 1.027 293 V CB -0.753 30.986 31.823 -0.140 0.000 0.646 293 V HN 0.590 nan 8.190 nan 0.000 0.447 294 Q N 0.010 119.741 119.800 -0.114 0.000 2.124 294 Q HA -0.192 4.150 4.340 0.004 0.000 0.202 294 Q C 2.165 178.081 176.000 -0.139 0.000 0.977 294 Q CA 1.803 57.537 55.803 -0.116 0.000 0.850 294 Q CB -0.280 28.384 28.738 -0.123 0.000 0.901 294 Q HN 0.724 nan 8.270 nan 0.000 0.429 295 E N -0.720 119.390 120.200 -0.149 0.000 2.072 295 E HA -0.117 4.235 4.350 0.004 0.000 0.191 295 E C 1.908 178.320 176.600 -0.313 0.000 0.985 295 E CA 1.038 57.269 56.400 -0.283 0.000 0.801 295 E CB -0.071 29.505 29.700 -0.208 0.000 0.750 295 E HN 0.369 nan 8.360 nan 0.000 0.452 296 I N 0.816 121.370 120.570 -0.026 0.000 2.315 296 I HA -0.219 3.953 4.170 0.004 0.000 0.248 296 I C 2.332 178.438 176.117 -0.019 0.000 1.117 296 I CA 0.971 62.336 61.300 0.108 0.000 1.404 296 I CB -0.256 37.797 38.000 0.089 0.000 1.071 296 I HN 0.077 nan 8.210 nan 0.000 0.419 297 T N 0.008 114.515 114.554 -0.079 0.000 2.720 297 T HA -0.255 4.098 4.350 0.004 0.000 0.268 297 T C 1.819 176.442 174.700 -0.129 0.000 1.037 297 T CA 1.708 63.748 62.100 -0.100 0.000 1.144 297 T CB -0.234 68.590 68.868 -0.073 0.000 0.864 297 T HN 0.456 nan 8.240 nan 0.000 0.444 298 E N -0.352 119.764 120.200 -0.140 0.000 2.072 298 E HA -0.168 4.184 4.350 0.004 0.000 0.191 298 E C 2.056 178.571 176.600 -0.142 0.000 0.985 298 E CA 0.857 57.170 56.400 -0.144 0.000 0.801 298 E CB -0.228 29.364 29.700 -0.179 0.000 0.750 298 E HN 0.584 nan 8.360 nan 0.000 0.452 299 Y N 0.990 121.110 120.300 -0.301 0.000 2.181 299 Y HA -0.174 4.378 4.550 0.004 0.000 0.288 299 Y C 2.078 177.858 175.900 -0.200 0.000 1.146 299 Y CA 1.592 59.553 58.100 -0.231 0.000 1.164 299 Y CB -0.708 37.656 38.460 -0.160 0.000 0.982 299 Y HN 0.146 nan 8.280 nan 0.000 0.515 300 A N 0.542 123.155 122.820 -0.346 0.000 1.892 300 A HA -0.260 4.062 4.320 0.004 0.000 0.218 300 A C 2.219 179.319 177.584 -0.806 0.000 1.188 300 A CA 2.200 53.786 52.037 -0.751 0.000 0.631 300 A CB -0.663 17.792 19.000 -0.908 0.000 0.822 300 A HN 0.537 nan 8.150 nan 0.000 0.447 301 K N 0.250 120.401 120.400 -0.414 0.000 2.360 301 K HA -0.093 4.229 4.320 0.004 0.000 0.201 301 K C 2.026 178.594 176.600 -0.052 0.000 1.046 301 K CA 1.343 57.575 56.287 -0.092 0.000 0.945 301 K CB -0.142 32.353 32.500 -0.009 0.000 0.750 301 K HN 0.679 nan 8.250 nan 0.000 0.464 302 S N 0.364 115.970 115.700 -0.157 0.000 2.524 302 S HA 0.090 4.563 4.470 0.004 0.000 0.216 302 S C 0.764 175.373 174.600 0.014 0.000 0.987 302 S CA -0.342 57.825 58.200 -0.054 0.000 0.909 302 S CB -0.197 62.934 63.200 -0.115 0.000 0.781 302 S HN 0.088 nan 8.310 nan 0.000 0.521 303 I N 3.523 124.004 120.570 -0.148 0.000 2.581 303 I HA 0.190 4.362 4.170 0.004 0.000 0.285 303 I C -2.383 173.779 176.117 0.076 0.000 1.129 303 I CA -2.090 59.176 61.300 -0.057 0.000 1.397 303 I CB 0.303 38.221 38.000 -0.136 0.000 1.399 303 I HN 0.029 nan 8.210 nan 0.000 0.537 304 P HA -0.050 nan 4.420 nan 0.000 0.261 304 P C 0.894 178.227 177.300 0.055 0.000 1.173 304 P CA 0.929 64.037 63.100 0.012 0.000 0.760 304 P CB 0.542 32.205 31.700 -0.062 0.000 0.783 305 G N 2.545 111.374 108.800 0.049 0.000 2.284 305 G HA2 -0.390 3.572 3.960 0.004 0.000 0.247 305 G HA3 -0.390 3.572 3.960 0.004 0.000 0.247 305 G C 0.921 175.852 174.900 0.052 0.000 1.012 305 G CA 0.260 45.384 45.100 0.040 0.000 0.618 305 G HN 0.499 nan 8.290 nan 0.000 0.521 306 F N 2.254 122.192 119.950 -0.019 0.000 2.095 306 F HA -0.058 4.471 4.527 0.003 0.000 0.298 306 F C 2.746 178.536 175.800 -0.016 0.000 1.104 306 F CA 3.187 61.176 58.000 -0.018 0.000 1.232 306 F CB -0.273 38.708 39.000 -0.031 0.000 0.987 306 F HN 0.492 nan 8.300 nan 0.000 0.475 307 V N -1.900 118.071 119.914 0.096 0.000 3.305 307 V HA -0.138 3.985 4.120 0.004 0.000 0.269 307 V C 1.144 177.196 176.094 -0.071 0.000 1.157 307 V CA 1.998 64.304 62.300 0.010 0.000 1.157 307 V CB -1.455 30.418 31.823 0.082 0.000 0.772 307 V HN 0.446 nan 8.190 nan 0.000 0.498 308 N N 0.052 118.702 118.700 -0.082 0.000 2.373 308 N HA 0.308 5.050 4.740 0.004 0.000 0.181 308 N C 0.493 175.938 175.510 -0.109 0.000 1.082 308 N CA -0.200 52.806 53.050 -0.073 0.000 0.885 308 N CB 0.111 38.573 38.487 -0.042 0.000 0.977 308 N HN 0.422 nan 8.380 nan 0.000 0.462 309 L N 0.926 122.038 121.223 -0.185 0.000 2.474 309 L HA 0.046 4.389 4.340 0.004 0.000 0.259 309 L C 0.540 177.309 176.870 -0.168 0.000 1.232 309 L CA -0.282 54.442 54.840 -0.193 0.000 0.821 309 L CB 0.199 42.075 42.059 -0.305 0.000 1.108 309 L HN 0.109 nan 8.230 nan 0.000 0.495 310 D N -0.165 120.160 120.400 -0.126 0.000 2.488 310 D HA -0.009 4.633 4.640 0.004 0.000 0.238 310 D C 1.084 177.319 176.300 -0.109 0.000 1.138 310 D CA 0.137 54.082 54.000 -0.092 0.000 0.873 310 D CB 0.785 41.547 40.800 -0.064 0.000 1.183 310 D HN 0.335 nan 8.370 nan 0.000 0.458 311 L N 3.304 124.480 121.223 -0.079 0.000 2.042 311 L HA -0.193 4.149 4.340 0.004 0.000 0.210 311 L C 1.960 178.800 176.870 -0.051 0.000 1.076 311 L CA 0.884 55.682 54.840 -0.069 0.000 0.749 311 L CB -0.534 41.501 42.059 -0.040 0.000 0.893 311 L HN 0.590 nan 8.230 nan 0.000 0.432 312 N N 0.075 118.755 118.700 -0.034 0.000 2.149 312 N HA -0.191 4.551 4.740 0.004 0.000 0.188 312 N C 1.346 176.852 175.510 -0.006 0.000 1.019 312 N CA 1.529 54.572 53.050 -0.012 0.000 0.857 312 N CB -0.338 38.146 38.487 -0.005 0.000 0.997 312 N HN 0.372 nan 8.380 nan 0.000 0.426 313 D N 1.182 121.562 120.400 -0.035 0.000 2.117 313 D HA -0.079 4.563 4.640 0.004 0.000 0.198 313 D C 2.060 178.335 176.300 -0.042 0.000 0.982 313 D CA 0.759 54.740 54.000 -0.032 0.000 0.828 313 D CB -0.253 40.507 40.800 -0.067 0.000 0.967 313 D HN 0.348 nan 8.370 nan 0.000 0.464 314 Q N 0.150 119.869 119.800 -0.134 0.000 2.061 314 Q HA -0.115 4.228 4.340 0.004 0.000 0.204 314 Q C 2.305 178.369 176.000 0.106 0.000 0.984 314 Q CA 1.008 56.726 55.803 -0.142 0.000 0.846 314 Q CB -0.061 28.529 28.738 -0.247 0.000 0.902 314 Q HN 0.161 nan 8.270 nan 0.000 0.421 315 V N 0.393 120.340 119.914 0.054 0.000 2.407 315 V HA -0.244 3.878 4.120 0.004 0.000 0.248 315 V C 2.137 178.274 176.094 0.071 0.000 1.055 315 V CA 2.097 64.434 62.300 0.061 0.000 1.049 315 V CB -0.677 31.162 31.823 0.027 0.000 0.662 315 V HN 0.437 nan 8.190 nan 0.000 0.455 316 T N 0.363 114.975 114.554 0.096 0.000 2.777 316 T HA -0.050 4.302 4.350 0.004 0.000 0.266 316 T C 1.864 176.715 174.700 0.251 0.000 1.040 316 T CA 1.335 63.544 62.100 0.181 0.000 1.141 316 T CB -0.219 68.762 68.868 0.189 0.000 0.868 316 T HN 0.305 nan 8.240 nan 0.000 0.444 317 L N 0.238 121.581 121.223 0.200 0.000 2.056 317 L HA -0.052 4.290 4.340 0.004 0.000 0.207 317 L C 2.401 179.387 176.870 0.193 0.000 1.078 317 L CA 0.668 55.641 54.840 0.220 0.000 0.749 317 L CB -0.583 41.628 42.059 0.253 0.000 0.901 317 L HN 0.198 nan 8.230 nan 0.000 0.433 318 L N 0.634 121.962 121.223 0.176 0.000 1.994 318 L HA -0.216 4.126 4.340 0.004 0.000 0.208 318 L C 2.712 179.593 176.870 0.019 0.000 1.071 318 L CA 1.936 56.830 54.840 0.090 0.000 0.745 318 L CB -0.873 41.239 42.059 0.089 0.000 0.892 318 L HN 0.351 nan 8.230 nan 0.000 0.431 319 K N -2.002 118.380 120.400 -0.031 0.000 2.147 319 K HA -0.215 4.108 4.320 0.004 0.000 0.205 319 K C 1.866 178.327 176.600 -0.231 0.000 1.049 319 K CA 1.885 58.070 56.287 -0.169 0.000 0.936 319 K CB -0.610 31.713 32.500 -0.296 0.000 0.722 319 K HN 0.306 nan 8.250 nan 0.000 0.446 320 Y N 0.469 120.802 120.300 0.055 0.000 2.500 320 Y HA 0.200 4.753 4.550 0.005 0.000 0.270 320 Y C 2.389 178.314 175.900 0.041 0.000 1.134 320 Y CA 0.292 58.422 58.100 0.051 0.000 1.293 320 Y CB 0.781 39.264 38.460 0.037 0.000 1.063 320 Y HN 0.283 nan 8.280 nan 0.000 0.534 321 G N -1.365 107.516 108.800 0.135 0.000 2.762 321 G HA2 -0.051 3.911 3.960 0.004 0.000 0.209 321 G HA3 -0.051 3.911 3.960 0.004 0.000 0.209 321 G C 1.570 176.457 174.900 -0.022 0.000 1.134 321 G CA 0.301 45.437 45.100 0.060 0.000 0.781 321 G HN 0.145 nan 8.290 nan 0.000 0.528 322 V N 1.247 121.129 119.914 -0.053 0.000 2.250 322 V HA -0.325 3.798 4.120 0.004 0.000 0.253 322 V C 2.549 178.427 176.094 -0.359 0.000 1.065 322 V CA 2.595 64.780 62.300 -0.192 0.000 1.039 322 V CB -0.662 31.017 31.823 -0.240 0.000 0.647 322 V HN 0.500 nan 8.190 nan 0.000 0.446 323 H N -0.277 118.631 119.070 -0.271 0.000 2.389 323 H HA -0.112 4.447 4.556 0.004 0.000 0.299 323 H C 2.319 177.299 175.328 -0.580 0.000 1.081 323 H CA 1.677 57.408 56.048 -0.527 0.000 1.345 323 H CB -0.125 29.429 29.762 -0.347 0.000 1.393 323 H HN 0.544 nan 8.280 nan 0.000 0.520 324 E N 0.063 120.173 120.200 -0.151 0.000 2.110 324 E HA -0.139 4.213 4.350 0.004 0.000 0.193 324 E C 1.693 178.169 176.600 -0.207 0.000 0.988 324 E CA 0.887 57.215 56.400 -0.120 0.000 0.804 324 E CB 0.088 29.746 29.700 -0.070 0.000 0.745 324 E HN 0.387 nan 8.360 nan 0.000 0.458 325 I N 0.855 121.283 120.570 -0.236 0.000 2.286 325 I HA -0.199 3.973 4.170 0.004 0.000 0.245 325 I C 2.336 178.283 176.117 -0.285 0.000 1.104 325 I CA 1.150 62.310 61.300 -0.234 0.000 1.397 325 I CB -0.785 37.105 38.000 -0.184 0.000 1.072 325 I HN 0.158 nan 8.210 nan 0.000 0.417 326 I N -0.091 120.233 120.570 -0.410 0.000 2.226 326 I HA -0.338 3.834 4.170 0.004 0.000 0.245 326 I C 2.502 178.408 176.117 -0.351 0.000 1.100 326 I CA 1.587 62.616 61.300 -0.452 0.000 1.374 326 I CB -0.395 37.206 38.000 -0.664 0.000 1.057 326 I HN 0.119 nan 8.210 nan 0.000 0.413 327 Y N 0.327 120.514 120.300 -0.187 0.000 2.337 327 Y HA -0.100 4.452 4.550 0.003 0.000 0.293 327 Y C 2.804 178.622 175.900 -0.136 0.000 1.123 327 Y CA 0.709 58.697 58.100 -0.187 0.000 1.201 327 Y CB -1.503 36.790 38.460 -0.277 0.000 1.011 327 Y HN 0.068 nan 8.280 nan 0.000 0.545 328 T N 0.303 114.823 114.554 -0.056 0.000 2.643 328 T HA -0.212 4.141 4.350 0.004 0.000 0.264 328 T C 1.939 176.593 174.700 -0.077 0.000 1.045 328 T CA 1.859 63.889 62.100 -0.116 0.000 1.155 328 T CB -0.383 68.427 68.868 -0.096 0.000 0.863 328 T HN 0.267 nan 8.240 nan 0.000 0.420 329 M N 0.416 119.965 119.600 -0.085 0.000 2.374 329 M HA 0.103 4.586 4.480 0.004 0.000 0.264 329 M C 2.163 178.444 176.300 -0.031 0.000 1.067 329 M CA 0.828 56.085 55.300 -0.073 0.000 1.103 329 M CB -0.416 32.050 32.600 -0.224 0.000 1.402 329 M HN 0.169 nan 8.290 nan 0.000 0.444 330 L N 0.127 121.336 121.223 -0.022 0.000 2.083 330 L HA -0.173 4.169 4.340 0.004 0.000 0.209 330 L C 2.730 179.621 176.870 0.035 0.000 1.083 330 L CA 1.068 55.906 54.840 -0.003 0.000 0.752 330 L CB -0.473 41.593 42.059 0.012 0.000 0.899 330 L HN 0.313 nan 8.230 nan 0.000 0.433 331 A N -1.115 121.754 122.820 0.082 0.000 2.024 331 A HA -0.205 4.117 4.320 0.004 0.000 0.220 331 A C 2.404 180.077 177.584 0.148 0.000 1.164 331 A CA 1.980 54.097 52.037 0.133 0.000 0.643 331 A CB -0.461 18.654 19.000 0.193 0.000 0.806 331 A HN 0.437 nan 8.150 nan 0.000 0.451 332 S N -0.289 115.492 115.700 0.134 0.000 2.383 332 S HA -0.020 4.453 4.470 0.004 0.000 0.227 332 S C 1.372 176.040 174.600 0.113 0.000 1.026 332 S CA 1.205 59.483 58.200 0.129 0.000 0.981 332 S CB -0.295 62.973 63.200 0.113 0.000 0.818 332 S HN 0.565 nan 8.310 nan 0.000 0.472 333 L N 0.440 121.721 121.223 0.098 0.000 2.629 333 L HA 0.310 4.653 4.340 0.004 0.000 0.230 333 L C 0.141 177.110 176.870 0.166 0.000 1.151 333 L CA 0.073 54.984 54.840 0.118 0.000 0.924 333 L CB -0.490 41.620 42.059 0.085 0.000 1.137 333 L HN 0.244 nan 8.230 nan 0.000 0.457 334 M N 0.045 119.745 119.600 0.167 0.000 2.690 334 M HA 0.411 4.893 4.480 0.004 0.000 0.302 334 M C -0.607 175.842 176.300 0.248 0.000 1.234 334 M CA -0.412 55.030 55.300 0.237 0.000 0.853 334 M CB 2.504 35.216 32.600 0.186 0.000 1.748 334 M HN 0.105 nan 8.290 nan 0.000 0.469 335 N N -0.623 118.265 118.700 0.313 0.000 3.243 335 N HA 0.353 5.095 4.740 0.004 0.000 0.280 335 N C -0.366 175.286 175.510 0.236 0.000 1.545 335 N CA -0.926 52.263 53.050 0.231 0.000 0.854 335 N CB 1.522 40.123 38.487 0.189 0.000 1.612 335 N HN 0.726 nan 8.380 nan 0.000 0.577 336 K N -0.714 119.770 120.400 0.140 0.000 2.211 336 K HA -0.112 4.210 4.320 0.004 0.000 0.204 336 K C 0.061 176.660 176.600 -0.002 0.000 1.047 336 K CA 1.711 58.038 56.287 0.066 0.000 0.935 336 K CB -0.200 32.321 32.500 0.035 0.000 0.728 336 K HN 0.405 nan 8.250 nan 0.000 0.452 337 D N 0.616 121.079 120.400 0.105 0.000 2.354 337 D HA 0.132 4.774 4.640 0.004 0.000 0.209 337 D C 0.894 177.267 176.300 0.122 0.000 1.015 337 D CA 0.912 54.986 54.000 0.124 0.000 0.867 337 D CB 1.003 41.945 40.800 0.236 0.000 0.933 337 D HN 0.479 nan 8.370 nan 0.000 0.520 338 G N -0.445 108.465 108.800 0.184 0.000 2.323 338 G HA2 0.334 4.297 3.960 0.004 0.000 0.291 338 G HA3 0.334 4.297 3.960 0.004 0.000 0.291 338 G C -2.091 172.929 174.900 0.201 0.000 1.278 338 G CA -0.305 44.719 45.100 -0.126 0.000 0.860 338 G HN 0.062 nan 8.290 nan 0.000 0.504 339 V N 0.263 120.107 119.914 -0.117 0.000 2.760 339 V HA 0.735 4.857 4.120 0.004 0.000 0.309 339 V C -0.242 175.877 176.094 0.041 0.000 1.077 339 V CA -0.871 61.469 62.300 0.067 0.000 0.910 339 V CB 1.462 33.280 31.823 -0.009 0.000 1.008 339 V HN 0.820 nan 8.190 nan 0.000 0.424 340 L N 5.910 127.268 121.223 0.224 0.000 2.452 340 L HA 0.474 4.816 4.340 0.004 0.000 0.267 340 L C -0.174 176.777 176.870 0.135 0.000 1.188 340 L CA 0.129 55.123 54.840 0.255 0.000 0.821 340 L CB 1.252 43.452 42.059 0.235 0.000 1.102 340 L HN 0.653 nan 8.230 nan 0.000 0.470 341 I N 0.503 121.160 120.570 0.145 0.000 3.181 341 I HA 0.298 4.470 4.170 0.004 0.000 0.311 341 I C -0.231 175.944 176.117 0.098 0.000 1.287 341 I CA -0.628 60.720 61.300 0.081 0.000 0.958 341 I CB 2.087 40.108 38.000 0.036 0.000 1.294 341 I HN 0.610 nan 8.210 nan 0.000 0.467 342 S N 3.614 119.336 115.700 0.038 0.000 3.527 342 S HA -0.159 4.313 4.470 0.004 0.000 0.409 342 S C 0.552 175.213 174.600 0.101 0.000 0.900 342 S CA 1.673 59.913 58.200 0.068 0.000 1.320 342 S CB -1.413 61.875 63.200 0.148 0.000 0.915 342 S HN 1.401 nan 8.310 nan 0.000 0.575 343 E N 0.472 120.721 120.200 0.082 0.000 2.494 343 E HA -0.217 4.136 4.350 0.004 0.000 0.249 343 E C 1.206 177.860 176.600 0.091 0.000 1.184 343 E CA 2.390 58.837 56.400 0.079 0.000 0.727 343 E CB -1.564 28.182 29.700 0.076 0.000 1.281 343 E HN 2.306 nan 8.360 nan 0.000 0.405 344 G N -1.473 107.393 108.800 0.109 0.000 2.179 344 G HA2 -0.428 3.534 3.960 0.004 0.000 0.260 344 G HA3 -0.428 3.534 3.960 0.004 0.000 0.260 344 G C 0.785 175.776 174.900 0.151 0.000 0.977 344 G CA 0.562 45.740 45.100 0.129 0.000 0.641 344 G HN 0.463 nan 8.290 nan 0.000 0.533 345 Q N -0.150 119.744 119.800 0.158 0.000 2.119 345 Q HA 0.192 4.534 4.340 0.004 0.000 0.201 345 Q C 1.783 177.930 176.000 0.246 0.000 0.972 345 Q CA 1.208 57.117 55.803 0.177 0.000 0.847 345 Q CB 0.085 28.922 28.738 0.165 0.000 0.903 345 Q HN 0.652 nan 8.270 nan 0.000 0.433 346 G N -0.506 108.464 108.800 0.284 0.000 2.667 346 G HA2 0.506 4.468 3.960 0.004 0.000 0.310 346 G HA3 0.506 4.468 3.960 0.004 0.000 0.310 346 G C -1.689 173.442 174.900 0.386 0.000 1.259 346 G CA -0.504 44.816 45.100 0.366 0.000 1.019 346 G HN 0.134 nan 8.290 nan 0.000 0.496 347 F N 0.343 120.414 119.950 0.203 0.000 2.915 347 F HA 0.550 5.079 4.527 0.004 0.000 0.350 347 F C -0.571 175.342 175.800 0.188 0.000 1.248 347 F CA -0.973 57.128 58.000 0.167 0.000 1.084 347 F CB 1.727 40.802 39.000 0.124 0.000 1.391 347 F HN 0.455 nan 8.300 nan 0.000 0.548 348 M N 6.076 125.520 119.600 -0.260 0.000 2.264 348 M HA 0.387 4.869 4.480 0.004 0.000 0.352 348 M C -0.019 176.049 176.300 -0.386 0.000 1.173 348 M CA -0.352 54.874 55.300 -0.123 0.000 1.075 348 M CB 1.339 33.994 32.600 0.093 0.000 1.621 348 M HN 0.781 nan 8.290 nan 0.000 0.457 349 T N 1.187 115.656 114.554 -0.143 0.000 2.899 349 T HA 0.247 4.600 4.350 0.004 0.000 0.295 349 T C 0.903 175.556 174.700 -0.077 0.000 1.033 349 T CA -0.521 61.502 62.100 -0.129 0.000 1.084 349 T CB 1.190 70.107 68.868 0.080 0.000 0.979 349 T HN 0.936 nan 8.240 nan 0.000 0.532 350 R N 0.461 120.792 120.500 -0.282 0.000 2.075 350 R HA -0.116 4.227 4.340 0.004 0.000 0.232 350 R C 2.317 178.481 176.300 -0.226 0.000 1.126 350 R CA 1.301 57.054 56.100 -0.578 0.000 0.963 350 R CB -0.319 29.386 30.300 -0.992 0.000 0.858 350 R HN 0.889 nan 8.270 nan 0.000 0.435 351 E N 0.478 120.619 120.200 -0.098 0.000 2.033 351 E HA -0.258 4.094 4.350 0.004 0.000 0.199 351 E C 1.715 178.371 176.600 0.093 0.000 1.011 351 E CA 1.615 58.018 56.400 0.006 0.000 0.815 351 E CB -0.488 29.244 29.700 0.055 0.000 0.755 351 E HN 0.323 nan 8.360 nan 0.000 0.451 352 F N 1.400 121.352 119.950 0.004 0.000 2.120 352 F HA -0.190 4.340 4.527 0.004 0.000 0.300 352 F C 2.350 178.176 175.800 0.045 0.000 1.095 352 F CA 1.413 59.432 58.000 0.033 0.000 1.249 352 F CB -0.591 38.433 39.000 0.039 0.000 0.995 352 F HN 0.024 nan 8.300 nan 0.000 0.480 353 L N 0.080 121.227 121.223 -0.127 0.000 2.056 353 L HA -0.220 4.122 4.340 0.004 0.000 0.207 353 L C 2.559 179.357 176.870 -0.119 0.000 1.078 353 L CA 1.752 56.479 54.840 -0.189 0.000 0.749 353 L CB -0.712 41.341 42.059 -0.009 0.000 0.901 353 L HN 0.071 nan 8.230 nan 0.000 0.433 354 K N 0.164 120.525 120.400 -0.064 0.000 2.360 354 K HA -0.125 4.197 4.320 0.004 0.000 0.201 354 K C 1.095 177.682 176.600 -0.021 0.000 1.046 354 K CA 1.225 57.492 56.287 -0.034 0.000 0.945 354 K CB 0.066 32.541 32.500 -0.042 0.000 0.750 354 K HN 0.308 nan 8.250 nan 0.000 0.464 355 S N 0.711 116.385 115.700 -0.044 0.000 2.560 355 S HA 0.313 4.786 4.470 0.004 0.000 0.227 355 S C -0.199 174.363 174.600 -0.064 0.000 1.280 355 S CA -0.944 57.247 58.200 -0.014 0.000 1.260 355 S CB -0.136 63.095 63.200 0.053 0.000 1.002 355 S HN 0.095 nan 8.310 nan 0.000 0.509 356 L N 1.300 122.495 121.223 -0.048 0.000 2.334 356 L HA 0.572 4.914 4.340 0.004 0.000 0.270 356 L C 0.853 177.772 176.870 0.082 0.000 1.018 356 L CA -1.276 53.551 54.840 -0.023 0.000 0.811 356 L CB 1.138 43.211 42.059 0.023 0.000 1.271 356 L HN 0.332 nan 8.230 nan 0.000 0.443 357 R N 2.194 122.758 120.500 0.107 0.000 2.486 357 R HA -0.040 4.302 4.340 0.004 0.000 0.303 357 R C -0.781 175.637 176.300 0.197 0.000 0.958 357 R CA -0.143 56.040 56.100 0.138 0.000 1.077 357 R CB 0.237 30.620 30.300 0.139 0.000 0.921 357 R HN 0.408 nan 8.270 nan 0.000 0.406 358 K N 6.540 126.995 120.400 0.091 0.000 2.469 358 K HA 0.071 4.393 4.320 0.004 0.000 0.274 358 K C -1.735 174.823 176.600 -0.071 0.000 0.983 358 K CA -0.983 55.310 56.287 0.010 0.000 0.974 358 K CB 0.153 32.644 32.500 -0.015 0.000 0.913 358 K HN 0.405 nan 8.250 nan 0.000 0.493 359 P HA 0.122 nan 4.420 nan 0.000 0.243 359 P C -0.797 176.262 177.300 -0.401 0.000 1.672 359 P CA -0.003 62.894 63.100 -0.339 0.000 1.000 359 P CB -0.061 31.407 31.700 -0.386 0.000 1.562 360 F N -0.667 119.291 119.950 0.015 0.000 2.693 360 F HA 0.331 4.860 4.527 0.004 0.000 0.303 360 F C 2.196 178.138 175.800 0.238 0.000 1.097 360 F CA 0.129 58.204 58.000 0.125 0.000 1.330 360 F CB -0.194 38.829 39.000 0.039 0.000 1.067 360 F HN 0.033 nan 8.300 nan 0.000 0.565 361 G N -0.100 108.838 108.800 0.230 0.000 2.777 361 G HA2 -0.063 3.900 3.960 0.004 0.000 0.211 361 G HA3 -0.063 3.900 3.960 0.004 0.000 0.211 361 G C 0.352 175.309 174.900 0.094 0.000 1.149 361 G CA 0.506 45.686 45.100 0.132 0.000 0.785 361 G HN 0.416 nan 8.290 nan 0.000 0.536 362 D N -0.694 119.781 120.400 0.125 0.000 2.620 362 D HA 0.088 4.730 4.640 0.004 0.000 0.260 362 D C 1.198 177.560 176.300 0.104 0.000 1.367 362 D CA -0.777 53.267 54.000 0.073 0.000 0.805 362 D CB -0.670 40.157 40.800 0.045 0.000 1.096 362 D HN 0.361 nan 8.370 nan 0.000 0.488 363 F N -0.861 119.122 119.950 0.055 0.000 2.512 363 F HA 0.272 4.801 4.527 0.004 0.000 0.296 363 F C 1.550 177.401 175.800 0.085 0.000 1.110 363 F CA 0.308 58.344 58.000 0.060 0.000 1.446 363 F CB -0.072 38.985 39.000 0.094 0.000 1.092 363 F HN -0.130 nan 8.300 nan 0.000 0.554 364 M N 0.365 119.581 119.600 -0.641 0.000 2.466 364 M HA 0.034 4.516 4.480 0.004 0.000 0.265 364 M C 2.017 178.258 176.300 -0.098 0.000 1.122 364 M CA 0.692 55.681 55.300 -0.518 0.000 1.157 364 M CB -0.788 31.441 32.600 -0.619 0.000 1.352 364 M HN 0.143 nan 8.290 nan 0.000 0.464 365 E N 0.721 120.948 120.200 0.045 0.000 2.086 365 E HA -0.180 4.173 4.350 0.004 0.000 0.200 365 E C -0.734 175.943 176.600 0.129 0.000 1.012 365 E CA 1.690 58.191 56.400 0.168 0.000 0.812 365 E CB -1.534 28.212 29.700 0.076 0.000 0.743 365 E HN 0.355 nan 8.360 nan 0.000 0.453 366 P HA -0.128 nan 4.420 nan 0.000 0.222 366 P C 0.806 178.112 177.300 0.011 0.000 1.147 366 P CA 1.396 64.511 63.100 0.024 0.000 0.790 366 P CB -0.049 31.642 31.700 -0.015 0.000 0.780 367 K N -1.887 118.471 120.400 -0.069 0.000 2.314 367 K HA 0.066 4.388 4.320 0.004 0.000 0.198 367 K C 1.888 178.480 176.600 -0.014 0.000 1.045 367 K CA 0.583 56.804 56.287 -0.110 0.000 0.988 367 K CB -0.332 31.989 32.500 -0.298 0.000 0.783 367 K HN 0.037 nan 8.250 nan 0.000 0.484 368 F N 2.275 122.239 119.950 0.023 0.000 2.206 368 F HA -0.052 4.478 4.527 0.004 0.000 0.298 368 F C 1.961 177.797 175.800 0.059 0.000 1.090 368 F CA 1.197 59.217 58.000 0.035 0.000 1.323 368 F CB -0.042 38.957 39.000 -0.002 0.000 1.028 368 F HN 0.022 nan 8.300 nan 0.000 0.492 369 E N -0.853 119.500 120.200 0.254 0.000 2.106 369 E HA -0.216 4.136 4.350 0.004 0.000 0.192 369 E C 1.969 178.672 176.600 0.172 0.000 0.984 369 E CA 1.154 57.658 56.400 0.173 0.000 0.806 369 E CB -0.381 29.400 29.700 0.134 0.000 0.750 369 E HN 0.404 nan 8.360 nan 0.000 0.458 370 F N 1.616 121.601 119.950 0.058 0.000 2.163 370 F HA -0.053 4.476 4.527 0.003 0.000 0.297 370 F C 2.209 178.078 175.800 0.116 0.000 1.094 370 F CA 1.264 59.300 58.000 0.060 0.000 1.290 370 F CB -0.327 38.672 39.000 -0.002 0.000 1.017 370 F HN -0.064 nan 8.300 nan 0.000 0.483 371 A N -0.069 122.796 122.820 0.076 0.000 1.978 371 A HA -0.137 4.185 4.320 0.004 0.000 0.220 371 A C 2.286 179.882 177.584 0.020 0.000 1.170 371 A CA 1.962 54.020 52.037 0.035 0.000 0.636 371 A CB -1.398 17.681 19.000 0.131 0.000 0.810 371 A HN 0.311 nan 8.150 nan 0.000 0.448 372 V N -0.254 119.685 119.914 0.042 0.000 2.379 372 V HA -0.215 3.907 4.120 0.004 0.000 0.245 372 V C 2.420 178.493 176.094 -0.036 0.000 1.044 372 V CA 2.262 64.578 62.300 0.028 0.000 1.036 372 V CB -0.509 31.347 31.823 0.054 0.000 0.664 372 V HN 0.539 nan 8.190 nan 0.000 0.453 373 K N -1.140 119.215 120.400 -0.075 0.000 2.167 373 K HA -0.070 4.252 4.320 0.004 0.000 0.203 373 K C 2.049 178.543 176.600 -0.176 0.000 1.052 373 K CA 1.225 57.449 56.287 -0.104 0.000 0.956 373 K CB -0.174 32.282 32.500 -0.073 0.000 0.735 373 K HN 0.405 nan 8.250 nan 0.000 0.451 374 F N 2.516 122.187 119.950 -0.465 0.000 2.163 374 F HA -0.085 4.444 4.527 0.003 0.000 0.297 374 F C 1.662 177.309 175.800 -0.255 0.000 1.094 374 F CA 1.196 58.909 58.000 -0.479 0.000 1.290 374 F CB -0.053 38.463 39.000 -0.806 0.000 1.017 374 F HN -0.005 nan 8.300 nan 0.000 0.483 375 N N 0.661 119.305 118.700 -0.093 0.000 2.453 375 N HA -0.092 4.650 4.740 0.004 0.000 0.183 375 N C 1.824 177.234 175.510 -0.167 0.000 1.041 375 N CA 0.986 53.977 53.050 -0.099 0.000 0.900 375 N CB -0.509 37.987 38.487 0.015 0.000 0.961 375 N HN 0.391 nan 8.380 nan 0.000 0.443 376 A N 0.765 123.477 122.820 -0.180 0.000 2.015 376 A HA 0.008 4.330 4.320 0.004 0.000 0.219 376 A C 2.105 179.555 177.584 -0.224 0.000 1.163 376 A CA 0.528 52.467 52.037 -0.162 0.000 0.646 376 A CB -0.413 18.510 19.000 -0.128 0.000 0.806 376 A HN 0.212 nan 8.150 nan 0.000 0.448 377 L N -0.992 120.027 121.223 -0.340 0.000 2.362 377 L HA -0.092 4.250 4.340 0.004 0.000 0.219 377 L C 0.374 177.012 176.870 -0.387 0.000 1.134 377 L CA 1.001 55.607 54.840 -0.391 0.000 0.807 377 L CB -0.874 40.853 42.059 -0.553 0.000 0.927 377 L HN 0.503 nan 8.230 nan 0.000 0.447 378 E N -0.094 119.919 120.200 -0.312 0.000 2.476 378 E HA -0.221 4.131 4.350 0.004 0.000 0.251 378 E C -0.316 176.145 176.600 -0.231 0.000 1.130 378 E CA -0.055 56.209 56.400 -0.226 0.000 0.736 378 E CB -1.274 28.318 29.700 -0.180 0.000 1.298 378 E HN 0.172 nan 8.360 nan 0.000 0.400 379 L N 1.310 122.379 121.223 -0.257 0.000 2.452 379 L HA 0.184 4.526 4.340 0.004 0.000 0.267 379 L C 0.848 177.723 176.870 0.008 0.000 1.188 379 L CA 0.623 55.386 54.840 -0.129 0.000 0.821 379 L CB 0.531 42.475 42.059 -0.192 0.000 1.102 379 L HN 0.164 nan 8.230 nan 0.000 0.470 380 D N -1.104 119.343 120.400 0.078 0.000 2.525 380 D HA 0.238 4.880 4.640 0.004 0.000 0.249 380 D C 0.304 176.624 176.300 0.032 0.000 1.072 380 D CA -0.571 53.466 54.000 0.061 0.000 1.067 380 D CB 0.502 41.330 40.800 0.047 0.000 1.282 380 D HN 0.397 nan 8.370 nan 0.000 0.587 381 D N -0.389 120.034 120.400 0.039 0.000 2.158 381 D HA -0.230 4.412 4.640 0.004 0.000 0.197 381 D C 1.684 177.874 176.300 -0.183 0.000 0.995 381 D CA 1.442 55.383 54.000 -0.098 0.000 0.846 381 D CB -0.233 40.658 40.800 0.151 0.000 0.941 381 D HN 0.364 nan 8.370 nan 0.000 0.456 382 S N 0.560 116.221 115.700 -0.065 0.000 2.370 382 S HA -0.168 4.304 4.470 0.004 0.000 0.226 382 S C 1.460 176.028 174.600 -0.054 0.000 1.033 382 S CA 1.477 59.594 58.200 -0.138 0.000 1.011 382 S CB -0.030 62.992 63.200 -0.296 0.000 0.852 382 S HN 0.124 nan 8.310 nan 0.000 0.457 383 D N 1.042 121.433 120.400 -0.014 0.000 2.123 383 D HA 0.001 4.643 4.640 0.004 0.000 0.200 383 D C 2.058 178.425 176.300 0.112 0.000 0.976 383 D CA 0.873 54.911 54.000 0.063 0.000 0.831 383 D CB -0.445 40.418 40.800 0.104 0.000 0.974 383 D HN 0.394 nan 8.370 nan 0.000 0.469 384 L N 1.096 122.358 121.223 0.064 0.000 2.083 384 L HA -0.131 4.212 4.340 0.004 0.000 0.209 384 L C 2.634 179.546 176.870 0.070 0.000 1.083 384 L CA 0.926 55.854 54.840 0.147 0.000 0.752 384 L CB -0.437 41.685 42.059 0.104 0.000 0.899 384 L HN -0.038 nan 8.230 nan 0.000 0.433 385 A N 0.653 123.361 122.820 -0.185 0.000 1.892 385 A HA -0.219 4.103 4.320 0.004 0.000 0.218 385 A C 2.190 179.931 177.584 0.262 0.000 1.188 385 A CA 1.925 53.931 52.037 -0.052 0.000 0.631 385 A CB -0.697 18.256 19.000 -0.079 0.000 0.822 385 A HN 0.411 nan 8.150 nan 0.000 0.447 386 I N -2.200 118.508 120.570 0.230 0.000 2.286 386 I HA -0.137 4.035 4.170 0.004 0.000 0.245 386 I C 2.360 178.661 176.117 0.306 0.000 1.104 386 I CA 1.267 62.725 61.300 0.264 0.000 1.397 386 I CB -0.488 37.642 38.000 0.218 0.000 1.072 386 I HN 0.381 nan 8.210 nan 0.000 0.417 387 F N 2.354 122.405 119.950 0.170 0.000 2.126 387 F HA -0.197 4.332 4.527 0.003 0.000 0.299 387 F C 2.204 178.108 175.800 0.173 0.000 1.096 387 F CA 1.472 59.580 58.000 0.180 0.000 1.255 387 F CB -0.433 38.682 39.000 0.192 0.000 0.997 387 F HN -0.088 nan 8.300 nan 0.000 0.479 388 I N 0.182 120.753 120.570 0.001 0.000 2.315 388 I HA -0.260 3.913 4.170 0.004 0.000 0.248 388 I C 2.638 178.790 176.117 0.058 0.000 1.117 388 I CA 1.165 62.414 61.300 -0.085 0.000 1.404 388 I CB -0.902 37.131 38.000 0.055 0.000 1.071 388 I HN 0.220 nan 8.210 nan 0.000 0.419 389 A N 0.204 123.152 122.820 0.214 0.000 1.969 389 A HA -0.096 4.226 4.320 0.004 0.000 0.218 389 A C 2.426 180.066 177.584 0.093 0.000 1.169 389 A CA 1.240 53.380 52.037 0.173 0.000 0.635 389 A CB -0.727 18.384 19.000 0.185 0.000 0.810 389 A HN 0.230 nan 8.150 nan 0.000 0.445 390 V N 0.264 120.230 119.914 0.086 0.000 2.358 390 V HA -0.249 3.874 4.120 0.004 0.000 0.246 390 V C 2.397 178.500 176.094 0.014 0.000 1.047 390 V CA 1.905 64.257 62.300 0.086 0.000 1.035 390 V CB -0.586 31.333 31.823 0.161 0.000 0.658 390 V HN 0.582 nan 8.190 nan 0.000 0.452 391 I N -0.352 120.152 120.570 -0.109 0.000 2.208 391 I HA -0.294 3.878 4.170 0.004 0.000 0.245 391 I C 2.258 178.361 176.117 -0.025 0.000 1.097 391 I CA 1.860 63.082 61.300 -0.129 0.000 1.363 391 I CB -0.284 37.548 38.000 -0.280 0.000 1.051 391 I HN 0.275 nan 8.210 nan 0.000 0.413 392 I N 0.157 120.730 120.570 0.005 0.000 2.202 392 I HA -0.220 3.952 4.170 0.004 0.000 0.242 392 I C 1.035 177.221 176.117 0.115 0.000 1.091 392 I CA 0.860 62.194 61.300 0.057 0.000 1.368 392 I CB -0.108 37.907 38.000 0.024 0.000 1.058 392 I HN 0.126 nan 8.210 nan 0.000 0.410 393 L N 1.409 122.699 121.223 0.112 0.000 2.727 393 L HA 0.148 4.491 4.340 0.004 0.000 0.237 393 L C 1.497 178.419 176.870 0.087 0.000 1.370 393 L CA 0.521 55.436 54.840 0.125 0.000 1.248 393 L CB -0.821 41.315 42.059 0.128 0.000 1.556 393 L HN 0.128 nan 8.230 nan 0.000 0.420 394 S N 0.966 116.710 115.700 0.074 0.000 2.343 394 S HA 0.128 4.600 4.470 0.004 0.000 0.212 394 S C 1.672 176.298 174.600 0.043 0.000 1.033 394 S CA 1.453 59.685 58.200 0.053 0.000 1.004 394 S CB 0.216 63.441 63.200 0.042 0.000 0.977 394 S HN 0.751 nan 8.310 nan 0.000 0.427 395 G N 1.003 109.823 108.800 0.033 0.000 2.481 395 G HA2 -0.187 3.775 3.960 0.004 0.000 0.200 395 G HA3 -0.187 3.775 3.960 0.004 0.000 0.200 395 G C 0.235 175.134 174.900 -0.001 0.000 1.012 395 G CA 0.479 45.591 45.100 0.019 0.000 0.676 395 G HN 0.612 nan 8.290 nan 0.000 0.488 396 D N 0.721 121.116 120.400 -0.010 0.000 2.427 396 D HA 0.308 4.951 4.640 0.004 0.000 0.224 396 D C 0.811 177.062 176.300 -0.081 0.000 1.157 396 D CA -0.431 53.548 54.000 -0.035 0.000 0.828 396 D CB 0.118 40.902 40.800 -0.027 0.000 0.974 396 D HN 0.201 nan 8.370 nan 0.000 0.498 397 R N 2.276 122.727 120.500 -0.081 0.000 2.389 397 R HA 0.263 4.605 4.340 0.004 0.000 0.295 397 R C -2.171 173.982 176.300 -0.244 0.000 1.075 397 R CA -2.020 53.967 56.100 -0.188 0.000 1.005 397 R CB -0.278 29.991 30.300 -0.052 0.000 0.987 397 R HN 0.248 nan 8.270 nan 0.000 0.452 398 P HA -0.021 nan 4.420 nan 0.000 0.265 398 P C 0.528 177.745 177.300 -0.138 0.000 1.193 398 P CA 0.495 63.422 63.100 -0.289 0.000 0.765 398 P CB 0.575 32.057 31.700 -0.362 0.000 0.823 399 G N 1.927 110.695 108.800 -0.054 0.000 2.176 399 G HA2 -0.234 3.728 3.960 0.004 0.000 0.253 399 G HA3 -0.234 3.728 3.960 0.004 0.000 0.253 399 G C 0.104 175.011 174.900 0.011 0.000 0.979 399 G CA -0.232 44.870 45.100 0.003 0.000 0.641 399 G HN 0.479 nan 8.290 nan 0.000 0.530 400 L N 0.113 121.335 121.223 -0.003 0.000 2.483 400 L HA 0.303 4.645 4.340 0.004 0.000 0.276 400 L C 1.953 178.820 176.870 -0.004 0.000 1.213 400 L CA -0.125 54.716 54.840 0.002 0.000 0.843 400 L CB 0.610 42.667 42.059 -0.003 0.000 1.107 400 L HN 0.116 nan 8.230 nan 0.000 0.487 401 L N 1.627 122.845 121.223 -0.007 0.000 2.556 401 L HA 0.179 4.521 4.340 0.004 0.000 0.226 401 L C 0.371 177.233 176.870 -0.014 0.000 1.089 401 L CA 0.277 55.111 54.840 -0.010 0.000 0.864 401 L CB 0.081 42.133 42.059 -0.011 0.000 1.067 401 L HN 0.624 nan 8.230 nan 0.000 0.477 402 N N -0.690 118.000 118.700 -0.017 0.000 2.722 402 N HA 0.114 4.856 4.740 0.004 0.000 0.242 402 N C 0.377 175.878 175.510 -0.016 0.000 1.398 402 N CA -0.040 52.999 53.050 -0.018 0.000 0.755 402 N CB 0.847 39.319 38.487 -0.025 0.000 1.268 402 N HN -0.244 nan 8.380 nan 0.000 0.522 403 V N 1.554 121.462 119.914 -0.009 0.000 2.720 403 V HA -0.203 3.919 4.120 0.004 0.000 0.256 403 V C 2.423 178.517 176.094 0.001 0.000 1.082 403 V CA 1.604 63.903 62.300 -0.003 0.000 1.101 403 V CB -0.442 31.380 31.823 -0.001 0.000 0.693 403 V HN 0.564 nan 8.190 nan 0.000 0.479 404 K N 1.165 121.564 120.400 -0.001 0.000 1.987 404 K HA -0.181 4.141 4.320 0.004 0.000 0.216 404 K C 0.027 176.629 176.600 0.004 0.000 1.051 404 K CA 2.199 58.488 56.287 0.002 0.000 0.942 404 K CB -1.233 31.267 32.500 -0.001 0.000 0.722 404 K HN 0.434 nan 8.250 nan 0.000 0.444 405 P HA -0.168 nan 4.420 nan 0.000 0.219 405 P C 1.493 178.796 177.300 0.006 0.000 1.146 405 P CA 1.463 64.561 63.100 -0.004 0.000 0.808 405 P CB -0.086 31.602 31.700 -0.020 0.000 0.779 406 I N 0.420 120.994 120.570 0.005 0.000 2.163 406 I HA -0.194 3.979 4.170 0.004 0.000 0.240 406 I C 2.598 178.740 176.117 0.041 0.000 1.081 406 I CA 1.535 62.849 61.300 0.024 0.000 1.353 406 I CB -0.726 37.287 38.000 0.021 0.000 1.054 406 I HN -0.058 nan 8.210 nan 0.000 0.407 407 E N 0.653 120.873 120.200 0.033 0.000 2.150 407 E HA -0.226 4.126 4.350 0.004 0.000 0.193 407 E C 1.610 178.236 176.600 0.044 0.000 0.985 407 E CA 1.220 57.645 56.400 0.041 0.000 0.814 407 E CB -0.121 29.599 29.700 0.033 0.000 0.752 407 E HN 0.447 nan 8.360 nan 0.000 0.466 408 D N 0.708 121.129 120.400 0.034 0.000 2.144 408 D HA -0.121 4.521 4.640 0.004 0.000 0.199 408 D C 1.839 178.164 176.300 0.042 0.000 0.984 408 D CA 0.853 54.872 54.000 0.033 0.000 0.834 408 D CB -0.038 40.775 40.800 0.021 0.000 0.955 408 D HN 0.177 nan 8.370 nan 0.000 0.465 409 I N 0.124 120.723 120.570 0.047 0.000 2.286 409 I HA -0.201 3.971 4.170 0.004 0.000 0.245 409 I C 2.446 178.609 176.117 0.076 0.000 1.104 409 I CA 0.755 62.091 61.300 0.060 0.000 1.397 409 I CB -0.224 37.819 38.000 0.071 0.000 1.072 409 I HN 0.006 nan 8.210 nan 0.000 0.417 410 Q N 0.811 120.659 119.800 0.080 0.000 2.124 410 Q HA -0.239 4.104 4.340 0.004 0.000 0.202 410 Q C 1.654 177.715 176.000 0.103 0.000 0.977 410 Q CA 1.660 57.520 55.803 0.096 0.000 0.850 410 Q CB 0.082 28.874 28.738 0.090 0.000 0.901 410 Q HN 0.472 nan 8.270 nan 0.000 0.429 411 D N -0.155 120.295 120.400 0.085 0.000 2.117 411 D HA -0.167 4.475 4.640 0.004 0.000 0.197 411 D C 1.430 177.779 176.300 0.081 0.000 0.987 411 D CA 0.999 55.051 54.000 0.086 0.000 0.829 411 D CB -0.454 40.386 40.800 0.066 0.000 0.961 411 D HN 0.387 nan 8.370 nan 0.000 0.460 412 N N 0.207 118.948 118.700 0.067 0.000 2.166 412 N HA -0.093 4.649 4.740 0.004 0.000 0.186 412 N C 2.007 177.561 175.510 0.074 0.000 1.019 412 N CA 0.320 53.404 53.050 0.057 0.000 0.856 412 N CB 0.037 38.552 38.487 0.046 0.000 0.993 412 N HN 0.070 nan 8.380 nan 0.000 0.426 413 L N 0.690 121.971 121.223 0.096 0.000 2.093 413 L HA -0.123 4.219 4.340 0.004 0.000 0.208 413 L C 2.174 179.136 176.870 0.154 0.000 1.085 413 L CA 0.654 55.568 54.840 0.123 0.000 0.755 413 L CB -0.229 41.910 42.059 0.133 0.000 0.904 413 L HN 0.258 nan 8.230 nan 0.000 0.435 414 L N -0.960 120.368 121.223 0.174 0.000 2.141 414 L HA -0.191 4.152 4.340 0.004 0.000 0.209 414 L C 2.627 179.572 176.870 0.124 0.000 1.094 414 L CA 1.036 56.033 54.840 0.262 0.000 0.763 414 L CB -0.347 41.900 42.059 0.313 0.000 0.908 414 L HN 0.322 nan 8.230 nan 0.000 0.437 415 Q N -0.369 119.464 119.800 0.054 0.000 2.079 415 Q HA -0.155 4.187 4.340 0.004 0.000 0.200 415 Q C 2.504 178.467 176.000 -0.061 0.000 0.974 415 Q CA 1.426 57.206 55.803 -0.038 0.000 0.840 415 Q CB -0.252 28.482 28.738 -0.008 0.000 0.898 415 Q HN 0.551 nan 8.270 nan 0.000 0.430 416 A N 1.127 123.952 122.820 0.008 0.000 1.883 416 A HA -0.210 4.112 4.320 0.004 0.000 0.217 416 A C 2.073 179.664 177.584 0.012 0.000 1.186 416 A CA 1.422 53.471 52.037 0.020 0.000 0.624 416 A CB -0.699 18.341 19.000 0.067 0.000 0.822 416 A HN 0.354 nan 8.150 nan 0.000 0.444 417 L N 0.051 121.309 121.223 0.058 0.000 2.027 417 L HA -0.135 4.207 4.340 0.004 0.000 0.206 417 L C 2.316 179.141 176.870 -0.075 0.000 1.074 417 L CA 2.745 57.646 54.840 0.102 0.000 0.745 417 L CB -0.707 41.541 42.059 0.314 0.000 0.898 417 L HN 0.623 nan 8.230 nan 0.000 0.433 418 E N -0.715 119.237 120.200 -0.414 0.000 2.058 418 E HA -0.296 4.056 4.350 0.004 0.000 0.194 418 E C 2.197 178.595 176.600 -0.338 0.000 0.997 418 E CA 1.876 57.791 56.400 -0.809 0.000 0.801 418 E CB -0.320 28.716 29.700 -1.108 0.000 0.746 418 E HN 0.464 nan 8.360 nan 0.000 0.450 419 L N 1.064 122.162 121.223 -0.209 0.000 2.056 419 L HA -0.165 4.177 4.340 0.004 0.000 0.207 419 L C 2.502 179.320 176.870 -0.086 0.000 1.078 419 L CA 2.039 56.806 54.840 -0.122 0.000 0.749 419 L CB -0.617 41.392 42.059 -0.084 0.000 0.901 419 L HN 0.180 nan 8.230 nan 0.000 0.433 420 Q N -0.234 119.526 119.800 -0.066 0.000 2.096 420 Q HA -0.192 4.150 4.340 0.004 0.000 0.204 420 Q C 2.013 177.981 176.000 -0.053 0.000 0.982 420 Q CA 2.226 57.999 55.803 -0.051 0.000 0.850 420 Q CB -0.529 28.201 28.738 -0.013 0.000 0.901 420 Q HN 0.632 nan 8.270 nan 0.000 0.422 421 L N -0.299 120.919 121.223 -0.009 0.000 2.156 421 L HA -0.079 4.263 4.340 0.004 0.000 0.208 421 L C 2.329 179.218 176.870 0.032 0.000 1.095 421 L CA 1.153 56.036 54.840 0.071 0.000 0.770 421 L CB -0.312 41.821 42.059 0.124 0.000 0.914 421 L HN 0.164 nan 8.230 nan 0.000 0.439 422 K N 0.064 120.447 120.400 -0.029 0.000 2.155 422 K HA -0.040 4.282 4.320 0.004 0.000 0.203 422 K C 2.011 178.585 176.600 -0.043 0.000 1.052 422 K CA 0.938 57.207 56.287 -0.029 0.000 0.948 422 K CB 0.091 32.558 32.500 -0.054 0.000 0.728 422 K HN 0.276 nan 8.250 nan 0.000 0.448 423 L N 0.124 121.305 121.223 -0.071 0.000 2.202 423 L HA -0.027 4.316 4.340 0.004 0.000 0.205 423 L C 2.024 178.812 176.870 -0.137 0.000 1.083 423 L CA 0.573 55.362 54.840 -0.086 0.000 0.790 423 L CB -0.237 41.773 42.059 -0.082 0.000 0.942 423 L HN 0.107 nan 8.230 nan 0.000 0.452 424 N N -0.760 117.810 118.700 -0.217 0.000 2.409 424 N HA -0.110 4.632 4.740 0.004 0.000 0.179 424 N C 0.422 175.562 175.510 -0.617 0.000 1.032 424 N CA 0.913 53.708 53.050 -0.425 0.000 0.898 424 N CB 0.276 38.438 38.487 -0.541 0.000 0.971 424 N HN 0.258 nan 8.380 nan 0.000 0.441 425 H N -1.073 117.970 119.070 -0.045 0.000 2.511 425 H HA 0.231 4.790 4.556 0.004 0.000 0.228 425 H C -1.826 173.480 175.328 -0.035 0.000 1.424 425 H CA -1.205 54.818 56.048 -0.042 0.000 1.321 425 H CB 1.158 30.891 29.762 -0.048 0.000 1.720 425 H HN 0.270 nan 8.280 nan 0.000 0.512 426 P HA -0.156 nan 4.420 nan 0.000 0.219 426 P C 1.042 178.354 177.300 0.021 0.000 1.146 426 P CA 1.178 64.285 63.100 0.013 0.000 0.808 426 P CB 0.691 32.384 31.700 -0.011 0.000 0.779 427 E N -0.476 119.741 120.200 0.029 0.000 2.479 427 E HA 0.062 4.414 4.350 0.004 0.000 0.193 427 E C 0.493 177.100 176.600 0.012 0.000 1.049 427 E CA 0.183 56.593 56.400 0.016 0.000 0.870 427 E CB 0.007 29.713 29.700 0.010 0.000 0.944 427 E HN 0.074 nan 8.360 nan 0.000 0.492 428 S N 0.962 116.676 115.700 0.024 0.000 2.464 428 S HA 0.173 4.645 4.470 0.004 0.000 0.313 428 S C -0.080 174.521 174.600 0.001 0.000 1.078 428 S CA -0.257 57.939 58.200 -0.007 0.000 1.096 428 S CB 0.334 63.509 63.200 -0.041 0.000 1.032 428 S HN -0.037 nan 8.310 nan 0.000 0.498 429 S N 3.414 119.112 115.700 -0.004 0.000 2.533 429 S HA 0.164 4.636 4.470 0.004 0.000 0.282 429 S C 0.574 175.178 174.600 0.008 0.000 1.304 429 S CA 0.287 58.491 58.200 0.005 0.000 1.063 429 S CB 0.117 63.318 63.200 0.002 0.000 0.881 429 S HN 0.900 nan 8.310 nan 0.000 0.493 430 Q N 2.191 122.010 119.800 0.031 0.000 2.494 430 Q HA -0.172 4.170 4.340 0.004 0.000 0.266 430 Q C 0.377 176.401 176.000 0.040 0.000 1.053 430 Q CA 0.739 56.572 55.803 0.049 0.000 1.029 430 Q CB -1.890 26.864 28.738 0.026 0.000 1.423 430 Q HN 0.751 nan 8.270 nan 0.000 0.516 431 L N -0.717 120.528 121.223 0.037 0.000 2.083 431 L HA -0.048 4.295 4.340 0.004 0.000 0.209 431 L C 1.563 178.463 176.870 0.050 0.000 1.083 431 L CA 2.363 57.200 54.840 -0.006 0.000 0.752 431 L CB -0.534 41.507 42.059 -0.029 0.000 0.899 431 L HN 0.520 nan 8.230 nan 0.000 0.433 432 F N 0.511 120.436 119.950 -0.042 0.000 2.046 432 F HA -0.202 4.327 4.527 0.002 0.000 0.297 432 F C 2.375 178.164 175.800 -0.019 0.000 1.123 432 F CA 1.668 59.654 58.000 -0.023 0.000 1.199 432 F CB -1.012 37.993 39.000 0.008 0.000 0.972 432 F HN 0.149 nan 8.300 nan 0.000 0.474 433 A N 0.185 122.986 122.820 -0.031 0.000 1.908 433 A HA -0.237 4.085 4.320 0.004 0.000 0.218 433 A C 2.280 179.790 177.584 -0.124 0.000 1.181 433 A CA 2.042 53.998 52.037 -0.135 0.000 0.627 433 A CB -0.770 18.219 19.000 -0.018 0.000 0.818 433 A HN 0.494 nan 8.150 nan 0.000 0.445 434 K N -1.014 119.336 120.400 -0.083 0.000 2.097 434 K HA -0.096 4.227 4.320 0.004 0.000 0.206 434 K C 1.907 178.436 176.600 -0.118 0.000 1.049 434 K CA 1.241 57.475 56.287 -0.088 0.000 0.933 434 K CB -0.326 32.118 32.500 -0.093 0.000 0.717 434 K HN 0.397 nan 8.250 nan 0.000 0.442 435 L N 1.530 122.648 121.223 -0.175 0.000 1.994 435 L HA -0.134 4.208 4.340 0.004 0.000 0.208 435 L C 1.845 178.619 176.870 -0.160 0.000 1.071 435 L CA 1.570 56.258 54.840 -0.252 0.000 0.745 435 L CB -0.519 41.333 42.059 -0.346 0.000 0.892 435 L HN 0.127 nan 8.230 nan 0.000 0.431 436 L N -0.812 120.304 121.223 -0.179 0.000 2.079 436 L HA -0.264 4.078 4.340 0.004 0.000 0.210 436 L C 2.619 179.499 176.870 0.016 0.000 1.081 436 L CA 1.401 56.197 54.840 -0.074 0.000 0.752 436 L CB -0.640 41.272 42.059 -0.245 0.000 0.896 436 L HN 0.447 nan 8.230 nan 0.000 0.433 437 Q N -0.293 119.499 119.800 -0.013 0.000 2.224 437 Q HA -0.207 4.136 4.340 0.004 0.000 0.203 437 Q C 2.038 178.100 176.000 0.104 0.000 0.970 437 Q CA 0.980 56.803 55.803 0.032 0.000 0.865 437 Q CB -0.029 28.715 28.738 0.009 0.000 0.922 437 Q HN 0.234 nan 8.270 nan 0.000 0.445 438 K N 0.720 121.210 120.400 0.151 0.000 2.209 438 K HA -0.034 4.288 4.320 0.004 0.000 0.204 438 K C 1.639 178.444 176.600 0.342 0.000 1.048 438 K CA 1.002 57.473 56.287 0.306 0.000 0.940 438 K CB -0.076 32.679 32.500 0.425 0.000 0.729 438 K HN 0.188 nan 8.250 nan 0.000 0.451 439 M N -0.148 119.622 119.600 0.283 0.000 2.435 439 M HA -0.169 4.313 4.480 0.004 0.000 0.262 439 M C 1.419 177.795 176.300 0.127 0.000 1.065 439 M CA 1.270 56.704 55.300 0.223 0.000 1.076 439 M CB -0.198 32.521 32.600 0.197 0.000 1.403 439 M HN 0.058 nan 8.290 nan 0.000 0.454 440 T N 0.023 114.651 114.554 0.123 0.000 2.896 440 T HA -0.092 4.260 4.350 0.004 0.000 0.263 440 T C 0.905 175.650 174.700 0.075 0.000 1.050 440 T CA 1.451 63.600 62.100 0.082 0.000 1.140 440 T CB -0.225 68.688 68.868 0.075 0.000 0.877 440 T HN 0.438 nan 8.240 nan 0.000 0.457 441 D N 0.883 121.361 120.400 0.130 0.000 2.269 441 D HA 0.082 4.724 4.640 0.004 0.000 0.208 441 D C 1.879 178.116 176.300 -0.105 0.000 0.963 441 D CA 0.379 54.450 54.000 0.118 0.000 0.864 441 D CB -0.157 40.872 40.800 0.381 0.000 0.936 441 D HN 0.271 nan 8.370 nan 0.000 0.505 442 L N 0.270 121.409 121.223 -0.140 0.000 2.068 442 L HA -0.033 4.309 4.340 0.004 0.000 0.204 442 L C 2.370 179.171 176.870 -0.116 0.000 1.076 442 L CA 0.721 55.392 54.840 -0.281 0.000 0.753 442 L CB -0.039 41.923 42.059 -0.161 0.000 0.910 442 L HN -0.048 nan 8.230 nan 0.000 0.439 443 R N -0.159 120.320 120.500 -0.034 0.000 2.096 443 R HA -0.136 4.206 4.340 0.004 0.000 0.235 443 R C 2.146 178.439 176.300 -0.011 0.000 1.127 443 R CA 1.015 57.114 56.100 -0.002 0.000 0.968 443 R CB -0.660 29.648 30.300 0.014 0.000 0.861 443 R HN 0.451 nan 8.270 nan 0.000 0.440 444 Q N 0.372 120.158 119.800 -0.023 0.000 2.020 444 Q HA -0.064 4.278 4.340 0.004 0.000 0.202 444 Q C 2.174 178.145 176.000 -0.049 0.000 0.982 444 Q CA 0.970 56.761 55.803 -0.022 0.000 0.838 444 Q CB -0.196 28.537 28.738 -0.009 0.000 0.899 444 Q HN 0.235 nan 8.270 nan 0.000 0.423 445 I N 0.420 120.920 120.570 -0.115 0.000 2.264 445 I HA -0.218 3.954 4.170 0.004 0.000 0.248 445 I C 2.460 178.493 176.117 -0.139 0.000 1.111 445 I CA 0.905 62.087 61.300 -0.197 0.000 1.382 445 I CB -1.295 36.461 38.000 -0.406 0.000 1.060 445 I HN -0.022 nan 8.210 nan 0.000 0.418 446 V N 1.177 121.075 119.914 -0.027 0.000 2.237 446 V HA -0.282 3.840 4.120 0.004 0.000 0.245 446 V C 2.747 178.888 176.094 0.078 0.000 1.046 446 V CA 2.555 64.920 62.300 0.110 0.000 1.007 446 V CB -1.401 30.498 31.823 0.126 0.000 0.638 446 V HN 0.571 nan 8.190 nan 0.000 0.445 447 T N -1.265 113.313 114.554 0.041 0.000 2.803 447 T HA -0.289 4.063 4.350 0.004 0.000 0.269 447 T C 1.735 176.453 174.700 0.030 0.000 1.052 447 T CA 1.923 64.042 62.100 0.033 0.000 1.136 447 T CB -0.421 68.459 68.868 0.020 0.000 0.864 447 T HN 0.660 nan 8.240 nan 0.000 0.467 448 E N 0.399 120.612 120.200 0.022 0.000 2.072 448 E HA -0.259 4.093 4.350 0.004 0.000 0.191 448 E C 2.179 178.801 176.600 0.037 0.000 0.985 448 E CA 1.175 57.583 56.400 0.014 0.000 0.801 448 E CB -0.324 29.373 29.700 -0.004 0.000 0.750 448 E HN 0.815 nan 8.360 nan 0.000 0.452 449 H N 0.457 119.507 119.070 -0.035 0.000 2.290 449 H HA -0.140 4.418 4.556 0.004 0.000 0.298 449 H C 2.202 177.543 175.328 0.021 0.000 1.087 449 H CA 2.817 58.869 56.048 0.008 0.000 1.291 449 H CB -0.299 29.476 29.762 0.022 0.000 1.369 449 H HN 0.166 nan 8.280 nan 0.000 0.492 450 V N -0.629 119.344 119.914 0.098 0.000 2.469 450 V HA -0.248 3.874 4.120 0.004 0.000 0.251 450 V C 2.156 178.228 176.094 -0.038 0.000 1.064 450 V CA 2.309 64.618 62.300 0.016 0.000 1.066 450 V CB -0.954 30.880 31.823 0.019 0.000 0.667 450 V HN 0.625 nan 8.190 nan 0.000 0.461 451 Q N -0.299 119.484 119.800 -0.028 0.000 2.291 451 Q HA -0.063 4.279 4.340 0.004 0.000 0.205 451 Q C 2.096 178.053 176.000 -0.071 0.000 0.970 451 Q CA 1.693 57.473 55.803 -0.039 0.000 0.876 451 Q CB -0.106 28.619 28.738 -0.022 0.000 0.935 451 Q HN 0.768 nan 8.270 nan 0.000 0.455 452 L N -0.403 120.758 121.223 -0.103 0.000 2.162 452 L HA -0.110 4.232 4.340 0.004 0.000 0.205 452 L C 2.097 178.858 176.870 -0.183 0.000 1.086 452 L CA 0.070 54.828 54.840 -0.137 0.000 0.778 452 L CB -0.214 41.769 42.059 -0.128 0.000 0.928 452 L HN 0.244 nan 8.230 nan 0.000 0.446 453 L N 0.376 121.483 121.223 -0.193 0.000 2.012 453 L HA -0.260 4.082 4.340 0.004 0.000 0.210 453 L C 2.828 179.632 176.870 -0.110 0.000 1.073 453 L CA 2.006 56.763 54.840 -0.139 0.000 0.748 453 L CB -0.837 41.176 42.059 -0.077 0.000 0.891 453 L HN 0.414 nan 8.230 nan 0.000 0.431 454 Q N -1.672 118.077 119.800 -0.085 0.000 2.135 454 Q HA -0.183 4.159 4.340 0.004 0.000 0.204 454 Q C 1.910 177.853 176.000 -0.095 0.000 0.981 454 Q CA 2.111 57.873 55.803 -0.070 0.000 0.856 454 Q CB -0.874 27.834 28.738 -0.051 0.000 0.902 454 Q HN 0.345 nan 8.270 nan 0.000 0.425 455 V N 1.159 121.001 119.914 -0.119 0.000 2.626 455 V HA -0.183 3.939 4.120 0.004 0.000 0.252 455 V C 2.258 178.235 176.094 -0.196 0.000 1.067 455 V CA 1.018 63.235 62.300 -0.139 0.000 1.081 455 V CB -0.377 31.362 31.823 -0.140 0.000 0.686 455 V HN 0.421 nan 8.190 nan 0.000 0.468 456 I N 0.129 120.549 120.570 -0.250 0.000 2.500 456 I HA -0.048 4.125 4.170 0.004 0.000 0.252 456 I C 1.882 177.861 176.117 -0.230 0.000 1.142 456 I CA 0.880 61.967 61.300 -0.354 0.000 1.451 456 I CB -0.883 36.818 38.000 -0.497 0.000 1.093 456 I HN 0.258 nan 8.210 nan 0.000 0.430 457 K N 2.612 122.921 120.400 -0.152 0.000 3.120 457 K HA -0.066 4.256 4.320 0.004 0.000 0.275 457 K C 0.061 176.609 176.600 -0.087 0.000 0.914 457 K CA 0.609 56.838 56.287 -0.097 0.000 1.125 457 K CB -0.912 31.551 32.500 -0.062 0.000 1.053 457 K HN 0.208 nan 8.250 nan 0.000 0.450 458 K N -0.997 119.339 120.400 -0.105 0.000 3.257 458 K HA 0.158 4.480 4.320 0.004 0.000 0.196 458 K C -0.352 176.198 176.600 -0.084 0.000 1.089 458 K CA -0.049 56.187 56.287 -0.084 0.000 0.959 458 K CB 1.068 33.517 32.500 -0.086 0.000 0.719 458 K HN 0.074 nan 8.250 nan 0.000 0.446 459 T N -0.958 113.552 114.554 -0.073 0.000 3.764 459 T HA -0.034 4.319 4.350 0.004 0.000 0.300 459 T C -0.451 174.246 174.700 -0.005 0.000 0.943 459 T CA -0.294 61.784 62.100 -0.036 0.000 1.151 459 T CB 0.337 69.180 68.868 -0.041 0.000 1.116 459 T HN 0.066 nan 8.240 nan 0.000 0.483 460 E N 3.984 124.174 120.200 -0.018 0.000 1.892 460 E HA 0.287 4.640 4.350 0.004 0.000 0.271 460 E C -0.491 176.089 176.600 -0.033 0.000 1.146 460 E CA 0.163 56.564 56.400 0.001 0.000 1.096 460 E CB -0.297 29.402 29.700 -0.003 0.000 1.155 460 E HN 0.699 nan 8.360 nan 0.000 0.458 465 L N 2.628 123.891 121.223 0.066 0.000 2.477 465 L HA 0.446 4.788 4.340 0.004 0.000 0.272 465 L C 0.476 177.394 176.870 0.080 0.000 1.157 465 L CA 1.520 56.386 54.840 0.043 0.000 0.889 465 L CB -0.372 41.683 42.059 -0.007 0.000 1.158 465 L HN 1.020 nan 8.230 nan 0.000 0.473 466 H N 2.367 121.461 119.070 0.039 0.000 1.797 466 H HA -0.060 4.498 4.556 0.004 0.000 0.115 466 H C -1.588 173.768 175.328 0.048 0.000 0.908 466 H CA 0.361 56.440 56.048 0.051 0.000 0.413 466 H CB -0.668 29.124 29.762 0.049 0.000 0.314 466 H HN 0.351 nan 8.280 nan 0.000 0.208 467 P HA -0.200 nan 4.420 nan 0.000 0.208 467 P C 1.722 179.071 177.300 0.081 0.000 0.999 467 P CA 1.600 64.759 63.100 0.099 0.000 0.988 467 P CB -0.140 31.599 31.700 0.064 0.000 0.745 468 L N -1.728 119.528 121.223 0.054 0.000 2.349 468 L HA -0.120 4.222 4.340 0.004 0.000 0.220 468 L C 2.027 178.916 176.870 0.031 0.000 1.130 468 L CA 1.425 56.283 54.840 0.030 0.000 0.791 468 L CB -1.468 40.601 42.059 0.017 0.000 0.918 468 L HN -0.053 nan 8.230 nan 0.000 0.444 469 L N -0.700 120.572 121.223 0.082 0.000 2.023 469 L HA -0.160 4.182 4.340 0.004 0.000 0.205 469 L C 2.350 179.304 176.870 0.140 0.000 1.073 469 L CA 1.690 56.602 54.840 0.119 0.000 0.745 469 L CB -0.538 41.619 42.059 0.163 0.000 0.900 469 L HN 0.351 nan 8.230 nan 0.000 0.435 470 Q N -0.884 119.036 119.800 0.201 0.000 2.488 470 Q HA -0.156 4.186 4.340 0.004 0.000 0.211 470 Q C 1.602 177.639 176.000 0.062 0.000 0.967 470 Q CA 0.532 56.446 55.803 0.186 0.000 0.926 470 Q CB 0.161 28.998 28.738 0.166 0.000 0.992 470 Q HN 0.425 nan 8.270 nan 0.000 0.506 471 E N 0.354 120.555 120.200 0.002 0.000 2.347 471 E HA -0.059 4.293 4.350 0.004 0.000 0.196 471 E C 1.185 177.717 176.600 -0.113 0.000 1.008 471 E CA 0.697 57.075 56.400 -0.037 0.000 0.852 471 E CB 0.194 29.875 29.700 -0.032 0.000 0.783 471 E HN 0.380 nan 8.360 nan 0.000 0.505 472 I N -0.572 119.850 120.570 -0.247 0.000 3.603 472 I HA 0.001 4.173 4.170 0.004 0.000 0.297 472 I C -0.161 175.598 176.117 -0.597 0.000 1.269 472 I CA 0.175 61.184 61.300 -0.485 0.000 1.361 472 I CB 0.212 37.773 38.000 -0.732 0.000 1.063 472 I HN -0.027 nan 8.210 nan 0.000 0.448 473 Y N 0.000 120.319 120.300 0.031 0.000 2.660 473 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 473 Y CA 0.000 58.120 58.100 0.033 0.000 1.940 473 Y CB 0.000 38.495 38.460 0.059 0.000 1.050 473 Y HN 0.000 nan 8.280 nan 0.000 0.758