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 2g0h_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE KKTETDMSLH PLLQEIYKDL Y 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 0.000 176.600 176.600 -0.001 0.000 1.382 207 E CA 0.000 56.400 56.400 0.000 0.000 0.976 207 E CB 0.000 29.701 29.700 0.001 0.000 0.812 208 S N 1.403 117.100 115.700 -0.005 0.000 2.380 208 S HA -0.266 4.201 4.470 -0.006 0.000 0.229 208 S C 1.725 176.324 174.600 -0.002 0.000 1.043 208 S CA 2.363 60.558 58.200 -0.007 0.000 1.038 208 S CB -0.086 63.107 63.200 -0.012 0.000 0.872 208 S HN 0.569 nan 8.310 nan 0.000 0.456 209 A N 1.195 124.016 122.820 0.001 0.000 1.897 209 A HA -0.020 4.297 4.320 -0.006 0.000 0.215 209 A C 1.905 179.496 177.584 0.011 0.000 1.181 209 A CA 1.571 53.611 52.037 0.006 0.000 0.620 209 A CB -0.845 18.157 19.000 0.004 0.000 0.821 209 A HN 0.580 nan 8.150 nan 0.000 0.443 210 D N 0.396 120.802 120.400 0.010 0.000 2.133 210 D HA -0.159 4.477 4.640 -0.006 0.000 0.195 210 D C 1.884 178.198 176.300 0.023 0.000 0.997 210 D CA 1.254 55.262 54.000 0.014 0.000 0.840 210 D CB -0.358 40.448 40.800 0.010 0.000 0.947 210 D HN 0.463 nan 8.370 nan 0.000 0.452 211 L N 0.204 121.438 121.223 0.019 0.000 2.156 211 L HA -0.057 4.279 4.340 -0.006 0.000 0.208 211 L C 2.434 179.322 176.870 0.030 0.000 1.095 211 L CA 0.556 55.410 54.840 0.024 0.000 0.770 211 L CB -0.129 41.935 42.059 0.009 0.000 0.914 211 L HN -0.120 nan 8.230 nan 0.000 0.439 212 R N 0.400 120.913 120.500 0.021 0.000 2.092 212 R HA -0.038 4.299 4.340 -0.006 0.000 0.231 212 R C 2.256 178.584 176.300 0.046 0.000 1.119 212 R CA 1.361 57.475 56.100 0.023 0.000 0.970 212 R CB -1.021 29.285 30.300 0.010 0.000 0.864 212 R HN 0.324 nan 8.270 nan 0.000 0.440 213 A N 0.839 123.689 122.820 0.049 0.000 1.897 213 A HA -0.080 4.236 4.320 -0.006 0.000 0.215 213 A C 2.124 179.775 177.584 0.111 0.000 1.181 213 A CA 0.798 52.876 52.037 0.068 0.000 0.620 213 A CB -0.508 18.517 19.000 0.043 0.000 0.821 213 A HN 0.195 nan 8.150 nan 0.000 0.443 214 L N 0.152 121.434 121.223 0.098 0.000 2.013 214 L HA -0.185 4.151 4.340 -0.006 0.000 0.212 214 L C 2.674 179.650 176.870 0.176 0.000 1.073 214 L CA 2.354 57.280 54.840 0.143 0.000 0.753 214 L CB -0.939 41.182 42.059 0.103 0.000 0.890 214 L HN 0.372 nan 8.230 nan 0.000 0.432 215 A N -0.905 121.990 122.820 0.125 0.000 1.877 215 A HA -0.268 4.049 4.320 -0.006 0.000 0.216 215 A C 2.367 180.044 177.584 0.156 0.000 1.186 215 A CA 2.040 54.147 52.037 0.117 0.000 0.620 215 A CB -0.651 18.384 19.000 0.058 0.000 0.822 215 A HN 0.416 nan 8.150 nan 0.000 0.443 216 K N -0.464 120.026 120.400 0.150 0.000 2.009 216 K HA -0.223 4.093 4.320 -0.006 0.000 0.210 216 K C 1.927 178.667 176.600 0.233 0.000 1.049 216 K CA 2.208 58.609 56.287 0.190 0.000 0.929 216 K CB -0.698 31.886 32.500 0.140 0.000 0.714 216 K HN 0.674 nan 8.250 nan 0.000 0.440 217 H N 0.103 119.246 119.070 0.122 0.000 2.265 217 H HA -0.151 4.402 4.556 -0.005 0.000 0.293 217 H C 1.768 177.186 175.328 0.151 0.000 1.089 217 H CA 2.660 58.773 56.048 0.108 0.000 1.244 217 H CB -0.498 29.306 29.762 0.071 0.000 1.355 217 H HN 0.196 nan 8.280 nan 0.000 0.485 218 L N -1.115 120.103 121.223 -0.009 0.000 2.083 218 L HA -0.198 4.139 4.340 -0.006 0.000 0.209 218 L C 2.374 179.395 176.870 0.251 0.000 1.083 218 L CA 1.467 56.327 54.840 0.033 0.000 0.752 218 L CB -0.696 41.471 42.059 0.180 0.000 0.899 218 L HN 0.320 nan 8.230 nan 0.000 0.433 219 Y N 0.986 121.344 120.300 0.096 0.000 2.165 219 Y HA -0.310 4.235 4.550 -0.008 0.000 0.286 219 Y C 2.370 178.363 175.900 0.154 0.000 1.155 219 Y CA 1.477 59.631 58.100 0.091 0.000 1.164 219 Y CB -0.387 38.089 38.460 0.028 0.000 0.978 219 Y HN 0.241 nan 8.280 nan 0.000 0.513 220 D N -0.834 119.577 120.400 0.018 0.000 2.092 220 D HA -0.174 4.463 4.640 -0.006 0.000 0.193 220 D C 2.174 178.469 176.300 -0.009 0.000 0.994 220 D CA 2.027 55.998 54.000 -0.048 0.000 0.828 220 D CB 0.020 40.831 40.800 0.019 0.000 0.963 220 D HN 0.410 nan 8.370 nan 0.000 0.450 221 S N 0.091 115.805 115.700 0.023 0.000 2.382 221 S HA -0.196 4.270 4.470 -0.006 0.000 0.228 221 S C 1.837 176.580 174.600 0.239 0.000 1.027 221 S CA 0.666 58.913 58.200 0.078 0.000 0.991 221 S CB -0.644 62.551 63.200 -0.010 0.000 0.823 221 S HN 0.360 nan 8.310 nan 0.000 0.469 222 Y N 2.796 123.244 120.300 0.247 0.000 2.097 222 Y HA -0.193 4.353 4.550 -0.008 0.000 0.282 222 Y C 2.012 177.989 175.900 0.128 0.000 1.152 222 Y CA 1.444 59.671 58.100 0.213 0.000 1.136 222 Y CB -0.424 38.109 38.460 0.123 0.000 0.975 222 Y HN 0.100 nan 8.280 nan 0.000 0.498 223 I N 0.718 121.381 120.570 0.155 0.000 2.335 223 I HA -0.282 3.884 4.170 -0.006 0.000 0.251 223 I C 1.979 178.072 176.117 -0.039 0.000 1.129 223 I CA 1.587 62.891 61.300 0.007 0.000 1.402 223 I CB -1.274 36.640 38.000 -0.145 0.000 1.069 223 I HN 0.345 nan 8.210 nan 0.000 0.424 224 K N 0.266 120.636 120.400 -0.051 0.000 2.228 224 K HA 0.039 4.356 4.320 -0.006 0.000 0.202 224 K C 1.953 178.448 176.600 -0.176 0.000 1.051 224 K CA 0.960 57.196 56.287 -0.086 0.000 0.960 224 K CB 0.015 32.480 32.500 -0.058 0.000 0.743 224 K HN 0.170 nan 8.250 nan 0.000 0.458 225 S N 0.104 115.609 115.700 -0.326 0.000 2.503 225 S HA 0.168 4.634 4.470 -0.006 0.000 0.215 225 S C -0.196 173.932 174.600 -0.787 0.000 1.003 225 S CA 0.042 57.866 58.200 -0.627 0.000 0.910 225 S CB 0.209 62.902 63.200 -0.846 0.000 0.790 225 S HN 0.059 nan 8.310 nan 0.000 0.514 226 F N 1.415 121.205 119.950 -0.267 0.000 2.496 226 F HA 0.437 4.960 4.527 -0.008 0.000 0.341 226 F C -2.239 173.437 175.800 -0.207 0.000 1.134 226 F CA -2.299 55.513 58.000 -0.314 0.000 0.968 226 F CB 1.425 40.068 39.000 -0.595 0.000 1.205 226 F HN -0.135 nan 8.300 nan 0.000 0.436 227 P HA -0.061 nan 4.420 nan 0.000 0.216 227 P C 0.278 177.597 177.300 0.031 0.000 1.156 227 P CA 0.652 63.757 63.100 0.009 0.000 0.855 227 P CB 0.550 32.251 31.700 0.002 0.000 0.786 228 L N 1.871 123.117 121.223 0.038 0.000 2.358 228 L HA 0.249 4.585 4.340 -0.006 0.000 0.274 228 L C 0.418 177.314 176.870 0.042 0.000 1.136 228 L CA -0.545 54.323 54.840 0.046 0.000 0.970 228 L CB -1.181 40.908 42.059 0.050 0.000 1.314 228 L HN -0.013 nan 8.230 nan 0.000 0.427 229 T N -0.097 114.497 114.554 0.066 0.000 2.680 229 T HA 0.059 4.406 4.350 -0.006 0.000 0.314 229 T C 1.207 175.983 174.700 0.126 0.000 1.045 229 T CA 0.338 62.510 62.100 0.120 0.000 1.025 229 T CB 0.728 69.715 68.868 0.197 0.000 1.000 229 T HN 0.563 nan 8.240 nan 0.000 0.535 230 K N 0.886 121.388 120.400 0.170 0.000 2.001 230 K HA 0.024 4.341 4.320 -0.006 0.000 0.208 230 K C 2.514 179.183 176.600 0.115 0.000 1.048 230 K CA 1.620 57.988 56.287 0.136 0.000 0.932 230 K CB -1.180 31.406 32.500 0.143 0.000 0.715 230 K HN 0.726 nan 8.250 nan 0.000 0.437 231 A N 1.320 124.213 122.820 0.122 0.000 1.859 231 A HA -0.310 4.007 4.320 -0.006 0.000 0.218 231 A C 2.029 179.665 177.584 0.087 0.000 1.209 231 A CA 2.645 54.742 52.037 0.099 0.000 0.639 231 A CB -0.832 18.234 19.000 0.111 0.000 0.835 231 A HN 0.476 nan 8.150 nan 0.000 0.450 232 K N -0.409 120.046 120.400 0.091 0.000 2.152 232 K HA -0.032 4.285 4.320 -0.006 0.000 0.206 232 K C 2.149 178.794 176.600 0.076 0.000 1.048 232 K CA 1.162 57.495 56.287 0.076 0.000 0.933 232 K CB -0.319 32.225 32.500 0.073 0.000 0.721 232 K HN 0.493 nan 8.250 nan 0.000 0.447 233 A N 1.237 124.108 122.820 0.086 0.000 1.930 233 A HA -0.073 4.243 4.320 -0.006 0.000 0.215 233 A C 1.886 179.525 177.584 0.092 0.000 1.176 233 A CA 0.886 52.979 52.037 0.092 0.000 0.632 233 A CB -0.078 18.982 19.000 0.099 0.000 0.819 233 A HN 0.062 nan 8.150 nan 0.000 0.445 234 R N 0.046 120.596 120.500 0.083 0.000 2.090 234 R HA 0.077 4.414 4.340 -0.006 0.000 0.228 234 R C 2.325 178.659 176.300 0.057 0.000 1.110 234 R CA 1.246 57.390 56.100 0.073 0.000 0.973 234 R CB -1.481 28.857 30.300 0.064 0.000 0.869 234 R HN 0.483 nan 8.270 nan 0.000 0.440 235 A N 2.059 124.912 122.820 0.055 0.000 1.892 235 A HA -0.161 4.155 4.320 -0.006 0.000 0.218 235 A C 2.063 179.671 177.584 0.040 0.000 1.188 235 A CA 1.570 53.633 52.037 0.044 0.000 0.631 235 A CB -0.438 18.590 19.000 0.045 0.000 0.822 235 A HN 0.117 nan 8.150 nan 0.000 0.447 236 I N -0.624 119.977 120.570 0.052 0.000 2.394 236 I HA -0.154 4.012 4.170 -0.006 0.000 0.251 236 I C 2.294 178.435 176.117 0.041 0.000 1.136 236 I CA 1.048 62.379 61.300 0.052 0.000 1.425 236 I CB -1.467 36.579 38.000 0.076 0.000 1.079 236 I HN 0.259 nan 8.210 nan 0.000 0.425 237 L N -0.171 121.084 121.223 0.053 0.000 2.209 237 L HA -0.070 4.267 4.340 -0.006 0.000 0.207 237 L C 2.477 179.346 176.870 -0.002 0.000 1.094 237 L CA 0.968 55.831 54.840 0.038 0.000 0.790 237 L CB -0.591 41.523 42.059 0.093 0.000 0.932 237 L HN 0.146 nan 8.230 nan 0.000 0.447 238 T N -1.357 113.204 114.554 0.012 0.000 2.781 238 T HA 0.111 4.458 4.350 -0.006 0.000 0.252 238 T C 1.404 176.098 174.700 -0.011 0.000 1.039 238 T CA 1.451 63.552 62.100 0.001 0.000 1.147 238 T CB 0.177 69.053 68.868 0.013 0.000 0.865 238 T HN 0.543 nan 8.240 nan 0.000 0.423 239 G N 0.362 109.160 108.800 -0.003 0.000 2.551 239 G HA2 -0.133 3.823 3.960 -0.006 0.000 0.186 239 G HA3 -0.133 3.823 3.960 -0.006 0.000 0.186 239 G C 0.926 175.828 174.900 0.003 0.000 1.002 239 G CA 0.120 45.216 45.100 -0.006 0.000 0.723 239 G HN 0.275 nan 8.290 nan 0.000 0.481 240 K N 0.736 121.142 120.400 0.010 0.000 2.442 240 K HA -0.062 4.255 4.320 -0.006 0.000 0.200 240 K C 1.092 177.702 176.600 0.017 0.000 1.045 240 K CA 1.276 57.572 56.287 0.014 0.000 0.937 240 K CB -0.326 32.186 32.500 0.019 0.000 0.757 240 K HN 0.462 nan 8.250 nan 0.000 0.474 241 T N 0.265 114.830 114.554 0.019 0.000 2.909 241 T HA 0.076 4.423 4.350 -0.006 0.000 0.286 241 T C 0.272 174.982 174.700 0.017 0.000 1.002 241 T CA -0.215 61.898 62.100 0.022 0.000 1.074 241 T CB 1.304 70.190 68.868 0.029 0.000 0.984 241 T HN 0.013 nan 8.240 nan 0.000 0.495 242 T N 3.796 118.361 114.554 0.018 0.000 3.256 242 T HA 0.374 4.720 4.350 -0.006 0.000 0.237 242 T C -0.960 173.749 174.700 0.015 0.000 0.908 242 T CA -0.471 61.638 62.100 0.014 0.000 0.966 242 T CB -1.295 67.581 68.868 0.014 0.000 1.134 242 T HN 0.877 nan 8.240 nan 0.000 0.573 243 D N -1.141 119.268 120.400 0.016 0.000 2.720 243 D HA 0.417 5.053 4.640 -0.006 0.000 0.239 243 D C -0.242 176.069 176.300 0.020 0.000 1.218 243 D CA -1.040 52.972 54.000 0.020 0.000 0.748 243 D CB 0.744 41.561 40.800 0.028 0.000 1.387 243 D HN 0.191 nan 8.370 nan 0.000 0.438 244 K N 0.413 120.826 120.400 0.021 0.000 2.498 244 K HA -0.061 4.255 4.320 -0.006 0.000 0.168 244 K C -0.437 176.171 176.600 0.014 0.000 1.439 244 K CA 0.761 57.062 56.287 0.024 0.000 0.793 244 K CB -1.678 30.849 32.500 0.046 0.000 0.600 244 K HN 1.181 nan 8.250 nan 0.000 0.992 245 S N 0.019 115.732 115.700 0.022 0.000 2.574 245 S HA 0.345 4.812 4.470 -0.006 0.000 0.331 245 S C -3.008 171.608 174.600 0.027 0.000 0.901 245 S CA -0.800 57.401 58.200 0.002 0.000 0.834 245 S CB 0.551 63.732 63.200 -0.031 0.000 1.102 245 S HN 0.604 nan 8.310 nan 0.000 0.473 246 P HA 0.275 nan 4.420 nan 0.000 0.269 246 P C -0.840 176.555 177.300 0.159 0.000 1.209 246 P CA -0.205 62.979 63.100 0.140 0.000 0.776 246 P CB 0.172 31.981 31.700 0.181 0.000 0.876 247 F N 2.787 122.806 119.950 0.115 0.000 2.434 247 F HA 0.145 4.669 4.527 -0.006 0.000 0.358 247 F C 0.542 176.447 175.800 0.174 0.000 1.136 247 F CA -0.553 57.515 58.000 0.113 0.000 1.157 247 F CB 0.250 39.302 39.000 0.086 0.000 1.167 247 F HN 0.035 nan 8.300 nan 0.000 0.539 248 V N 6.284 126.347 119.914 0.248 0.000 2.439 248 V HA 0.264 4.380 4.120 -0.006 0.000 0.271 248 V C 0.031 176.355 176.094 0.382 0.000 1.040 248 V CA -0.490 62.029 62.300 0.364 0.000 1.002 248 V CB 0.139 32.118 31.823 0.261 0.000 1.000 248 V HN 0.524 nan 8.190 nan 0.000 0.477 249 I N 6.772 127.528 120.570 0.311 0.000 2.330 249 I HA 0.426 4.593 4.170 -0.006 0.000 0.289 249 I C 0.381 176.437 176.117 -0.101 0.000 1.001 249 I CA -0.534 60.791 61.300 0.041 0.000 1.193 249 I CB 1.137 39.129 38.000 -0.014 0.000 1.345 249 I HN 0.911 nan 8.210 nan 0.000 0.461 250 Y N 3.269 123.348 120.300 -0.369 0.000 2.476 250 Y HA 0.336 4.882 4.550 -0.006 0.000 0.274 250 Y C -0.092 175.594 175.900 -0.357 0.000 1.120 250 Y CA -0.602 57.349 58.100 -0.249 0.000 1.214 250 Y CB 0.185 38.621 38.460 -0.041 0.000 1.285 250 Y HN 0.514 nan 8.280 nan 0.000 0.520 251 D N -0.645 119.167 120.400 -0.980 0.000 2.904 251 D HA 0.205 4.842 4.640 -0.006 0.000 0.290 251 D C 0.740 176.709 176.300 -0.552 0.000 1.180 251 D CA -0.688 52.971 54.000 -0.570 0.000 1.065 251 D CB 0.480 41.053 40.800 -0.377 0.000 1.386 251 D HN -0.020 nan 8.370 nan 0.000 0.599 252 M N -0.037 119.429 119.600 -0.222 0.000 2.288 252 M HA 0.126 4.603 4.480 -0.006 0.000 0.266 252 M C 1.260 177.462 176.300 -0.164 0.000 1.072 252 M CA 1.217 56.447 55.300 -0.117 0.000 1.132 252 M CB -0.485 32.100 32.600 -0.026 0.000 1.386 252 M HN 0.330 nan 8.290 nan 0.000 0.432 253 N N -0.688 117.886 118.700 -0.210 0.000 2.135 253 N HA -0.082 4.654 4.740 -0.006 0.000 0.186 253 N C 1.639 177.038 175.510 -0.185 0.000 1.027 253 N CA 1.828 54.779 53.050 -0.165 0.000 0.849 253 N CB -0.164 38.247 38.487 -0.128 0.000 1.002 253 N HN 0.471 nan 8.380 nan 0.000 0.425 254 S N 0.804 116.295 115.700 -0.349 0.000 2.461 254 S HA -0.033 4.433 4.470 -0.006 0.000 0.228 254 S C 2.024 176.521 174.600 -0.173 0.000 1.005 254 S CA 0.221 58.283 58.200 -0.229 0.000 0.942 254 S CB -0.320 62.612 63.200 -0.447 0.000 0.776 254 S HN 0.173 nan 8.310 nan 0.000 0.514 255 L N 1.386 122.420 121.223 -0.314 0.000 2.027 255 L HA 0.214 4.550 4.340 -0.006 0.000 0.206 255 L C 2.338 179.142 176.870 -0.109 0.000 1.074 255 L CA 1.795 56.514 54.840 -0.202 0.000 0.745 255 L CB -0.589 41.365 42.059 -0.175 0.000 0.898 255 L HN 0.271 nan 8.230 nan 0.000 0.433 256 M N -1.379 118.161 119.600 -0.101 0.000 2.686 256 M HA -0.108 4.368 4.480 -0.006 0.000 0.246 256 M C 1.710 177.967 176.300 -0.073 0.000 1.096 256 M CA 1.065 56.323 55.300 -0.070 0.000 1.076 256 M CB -0.044 32.523 32.600 -0.054 0.000 1.504 256 M HN 0.444 nan 8.290 nan 0.000 0.524 257 M N -0.642 118.909 119.600 -0.081 0.000 2.718 257 M HA 0.212 4.688 4.480 -0.006 0.000 0.259 257 M C 1.997 178.083 176.300 -0.358 0.000 1.240 257 M CA 1.258 56.511 55.300 -0.078 0.000 1.210 257 M CB -0.295 32.390 32.600 0.142 0.000 1.281 257 M HN 0.155 nan 8.290 nan 0.000 0.515 258 G N 0.247 108.807 108.800 -0.400 0.000 2.418 258 G HA2 -0.177 3.779 3.960 -0.006 0.000 0.217 258 G HA3 -0.177 3.779 3.960 -0.006 0.000 0.217 258 G C 1.305 175.976 174.900 -0.382 0.000 1.158 258 G CA 1.023 45.747 45.100 -0.626 0.000 0.771 258 G HN 0.514 nan 8.290 nan 0.000 0.545 259 E N 0.773 120.853 120.200 -0.200 0.000 2.028 259 E HA -0.127 4.219 4.350 -0.006 0.000 0.191 259 E C 1.992 178.516 176.600 -0.127 0.000 0.988 259 E CA 1.089 57.415 56.400 -0.123 0.000 0.799 259 E CB -0.363 29.297 29.700 -0.066 0.000 0.755 259 E HN 0.279 nan 8.360 nan 0.000 0.447 260 D N 1.123 121.447 120.400 -0.127 0.000 2.310 260 D HA -0.136 4.500 4.640 -0.006 0.000 0.212 260 D C 1.824 178.058 176.300 -0.110 0.000 0.965 260 D CA 0.487 54.431 54.000 -0.092 0.000 0.879 260 D CB -0.043 40.719 40.800 -0.064 0.000 0.921 260 D HN 0.032 nan 8.370 nan 0.000 0.510 261 K N 0.868 121.130 120.400 -0.229 0.000 2.173 261 K HA -0.166 4.150 4.320 -0.006 0.000 0.207 261 K C 0.570 177.114 176.600 -0.094 0.000 1.046 261 K CA 0.505 56.642 56.287 -0.250 0.000 0.929 261 K CB -0.288 31.812 32.500 -0.666 0.000 0.720 261 K HN 0.154 nan 8.250 nan 0.000 0.453 262 I N 3.305 123.827 120.570 -0.080 0.000 3.051 262 I HA -0.161 4.005 4.170 -0.006 0.000 0.290 262 I C 1.020 177.170 176.117 0.054 0.000 1.166 262 I CA 1.046 62.339 61.300 -0.012 0.000 1.479 262 I CB -0.196 37.796 38.000 -0.013 0.000 1.505 262 I HN 0.234 nan 8.210 nan 0.000 0.654 263 K N 3.584 124.040 120.400 0.093 0.000 2.782 263 K HA 0.113 4.429 4.320 -0.006 0.000 0.193 263 K C 0.882 177.630 176.600 0.247 0.000 1.592 263 K CA 0.264 56.657 56.287 0.176 0.000 1.247 263 K CB 0.297 32.881 32.500 0.141 0.000 1.691 263 K HN 0.317 nan 8.250 nan 0.000 0.605 264 F N 1.653 121.573 119.950 -0.050 0.000 2.682 264 F HA 0.260 4.783 4.527 -0.006 0.000 0.308 264 F C 0.304 175.879 175.800 -0.376 0.000 1.093 264 F CA 0.080 57.978 58.000 -0.170 0.000 1.244 264 F CB 0.775 39.741 39.000 -0.056 0.000 1.052 264 F HN -0.280 nan 8.300 nan 0.000 0.573 265 K N 0.830 121.077 120.400 -0.254 0.000 2.762 265 K HA 0.193 4.510 4.320 -0.006 0.000 0.180 265 K C -0.177 176.302 176.600 -0.202 0.000 1.067 265 K CA -0.337 55.808 56.287 -0.236 0.000 0.973 265 K CB -0.274 32.197 32.500 -0.049 0.000 1.290 265 K HN 0.068 nan 8.250 nan 0.000 0.604 266 H N 1.258 120.300 119.070 -0.047 0.000 2.172 266 H HA 0.038 4.591 4.556 -0.006 0.000 0.346 266 H C 0.678 175.978 175.328 -0.046 0.000 1.901 266 H CA -0.397 55.621 56.048 -0.050 0.000 1.403 266 H CB 0.297 30.018 29.762 -0.068 0.000 1.654 266 H HN 0.214 nan 8.280 nan 0.000 0.548 267 I N 2.904 123.537 120.570 0.106 0.000 2.943 267 I HA -0.128 4.038 4.170 -0.006 0.000 0.296 267 I C 1.117 177.227 176.117 -0.011 0.000 1.220 267 I CA 0.661 61.969 61.300 0.013 0.000 1.409 267 I CB -1.174 36.818 38.000 -0.014 0.000 1.374 267 I HN 0.510 nan 8.210 nan 0.000 0.545 268 T N 6.282 120.814 114.554 -0.037 0.000 2.788 268 T HA 0.205 4.552 4.350 -0.006 0.000 0.287 268 T C -1.364 173.282 174.700 -0.090 0.000 1.007 268 T CA -1.452 60.622 62.100 -0.042 0.000 1.005 268 T CB 0.136 68.983 68.868 -0.034 0.000 1.012 268 T HN 0.345 nan 8.240 nan 0.000 0.530 269 P HA -0.058 nan 4.420 nan 0.000 0.220 269 P C 0.381 177.441 177.300 -0.401 0.000 1.142 269 P CA 0.827 63.908 63.100 -0.032 0.000 0.801 269 P CB -0.504 31.339 31.700 0.238 0.000 0.764 270 L N -2.609 118.201 121.223 -0.689 0.000 2.469 270 L HA 0.409 4.745 4.340 -0.006 0.000 0.253 270 L C 1.063 177.654 176.870 -0.465 0.000 1.143 270 L CA -0.991 53.217 54.840 -1.054 0.000 0.804 270 L CB -0.806 40.708 42.059 -0.909 0.000 1.214 270 L HN -0.130 nan 8.230 nan 0.000 0.476 271 Q N -0.182 119.401 119.800 -0.360 0.000 2.306 271 Q HA 0.282 4.618 4.340 -0.006 0.000 0.175 271 Q C -0.564 175.363 176.000 -0.122 0.000 1.107 271 Q CA -0.562 55.139 55.803 -0.170 0.000 1.170 271 Q CB -0.094 28.585 28.738 -0.099 0.000 1.376 271 Q HN 0.675 nan 8.270 nan 0.000 0.618 272 E N 0.552 120.708 120.200 -0.074 0.000 2.259 272 E HA -0.015 4.331 4.350 -0.006 0.000 0.281 272 E C -0.615 175.960 176.600 -0.041 0.000 1.027 272 E CA -0.497 55.871 56.400 -0.053 0.000 0.838 272 E CB 0.689 30.366 29.700 -0.038 0.000 1.066 272 E HN 0.702 nan 8.360 nan 0.000 0.401 273 Q N 1.476 121.254 119.800 -0.037 0.000 2.634 273 Q HA 0.047 4.383 4.340 -0.006 0.000 0.222 273 Q C -0.398 175.592 176.000 -0.016 0.000 1.004 273 Q CA -0.054 55.733 55.803 -0.025 0.000 0.965 273 Q CB -0.822 27.901 28.738 -0.025 0.000 1.586 273 Q HN 0.436 nan 8.270 nan 0.000 0.409 274 S N 0.266 115.959 115.700 -0.012 0.000 4.053 274 S HA 0.209 4.675 4.470 -0.006 0.000 0.184 274 S C -0.128 174.471 174.600 -0.002 0.000 1.324 274 S CA -0.468 57.727 58.200 -0.008 0.000 0.956 274 S CB -0.012 63.185 63.200 -0.005 0.000 1.503 274 S HN 0.368 nan 8.310 nan 0.000 0.440 275 K N 0.979 121.375 120.400 -0.008 0.000 1.833 275 K HA 0.348 4.664 4.320 -0.006 0.000 0.253 275 K C -1.314 175.270 176.600 -0.027 0.000 0.656 275 K CA -0.387 55.893 56.287 -0.012 0.000 0.463 275 K CB 0.693 33.192 32.500 -0.001 0.000 1.873 275 K HN 0.519 nan 8.250 nan 0.000 0.599 276 E N -0.152 120.020 120.200 -0.046 0.000 2.314 276 E HA 0.484 4.830 4.350 -0.006 0.000 0.272 276 E C 0.652 177.200 176.600 -0.086 0.000 0.884 276 E CA -0.801 55.563 56.400 -0.060 0.000 0.753 276 E CB 1.601 31.263 29.700 -0.064 0.000 1.213 276 E HN 0.231 nan 8.360 nan 0.000 0.432 277 V N 1.178 121.055 119.914 -0.062 0.000 0.939 277 V HA -0.491 3.625 4.120 -0.006 0.000 0.100 277 V C 2.080 178.100 176.094 -0.124 0.000 0.869 277 V CA 3.580 65.845 62.300 -0.058 0.000 2.988 277 V CB -1.961 29.832 31.823 -0.050 0.000 0.411 277 V HN 1.001 nan 8.190 nan 0.000 0.228 278 A N 0.140 122.794 122.820 -0.277 0.000 1.841 278 A HA -0.161 4.155 4.320 -0.006 0.000 0.216 278 A C 1.924 179.227 177.584 -0.468 0.000 1.199 278 A CA 2.580 54.304 52.037 -0.521 0.000 0.621 278 A CB -0.628 17.754 19.000 -1.030 0.000 0.835 278 A HN 0.692 nan 8.150 nan 0.000 0.445 279 I N -0.553 119.722 120.570 -0.490 0.000 2.423 279 I HA -0.204 3.962 4.170 -0.006 0.000 0.254 279 I C 2.456 178.602 176.117 0.048 0.000 1.151 279 I CA 1.714 62.925 61.300 -0.149 0.000 1.421 279 I CB -1.279 36.646 38.000 -0.125 0.000 1.079 279 I HN 0.410 nan 8.210 nan 0.000 0.431 280 R N 0.761 121.249 120.500 -0.021 0.000 2.092 280 R HA -0.085 4.251 4.340 -0.006 0.000 0.231 280 R C 2.294 178.625 176.300 0.051 0.000 1.119 280 R CA 1.060 57.170 56.100 0.017 0.000 0.970 280 R CB 0.123 30.418 30.300 -0.008 0.000 0.864 280 R HN 0.158 nan 8.270 nan 0.000 0.440 281 I N -0.006 120.596 120.570 0.054 0.000 2.233 281 I HA -0.222 3.944 4.170 -0.006 0.000 0.243 281 I C 2.015 178.217 176.117 0.141 0.000 1.093 281 I CA 0.996 62.347 61.300 0.085 0.000 1.380 281 I CB -1.078 36.963 38.000 0.068 0.000 1.067 281 I HN 0.141 nan 8.210 nan 0.000 0.413 282 F N 1.949 121.914 119.950 0.025 0.000 2.135 282 F HA -0.339 4.184 4.527 -0.006 0.000 0.300 282 F C 2.569 178.416 175.800 0.079 0.000 1.074 282 F CA 2.056 60.103 58.000 0.079 0.000 1.262 282 F CB -0.271 38.860 39.000 0.219 0.000 1.013 282 F HN 0.130 nan 8.300 nan 0.000 0.489 283 Q N -0.591 119.283 119.800 0.124 0.000 2.096 283 Q HA 0.067 4.403 4.340 -0.006 0.000 0.197 283 Q C 2.565 178.603 176.000 0.064 0.000 0.964 283 Q CA 1.528 57.367 55.803 0.060 0.000 0.838 283 Q CB -0.964 27.825 28.738 0.085 0.000 0.906 283 Q HN 0.443 nan 8.270 nan 0.000 0.444 284 G N -0.890 107.949 108.800 0.066 0.000 2.408 284 G HA2 -0.221 3.735 3.960 -0.006 0.000 0.217 284 G HA3 -0.221 3.735 3.960 -0.006 0.000 0.217 284 G C 1.447 176.414 174.900 0.112 0.000 1.150 284 G CA 0.924 46.074 45.100 0.082 0.000 0.776 284 G HN 0.406 nan 8.290 nan 0.000 0.542 285 C N 0.107 119.449 119.300 0.070 0.000 2.457 285 C HA 0.017 4.473 4.460 -0.006 0.000 0.278 285 C C 2.900 177.914 174.990 0.039 0.000 1.309 285 C CA 0.671 59.727 59.018 0.064 0.000 1.735 285 C CB -0.773 27.008 27.740 0.069 0.000 1.992 285 C HN 0.518 nan 8.230 nan 0.000 0.493 286 Q N -0.445 119.343 119.800 -0.019 0.000 2.096 286 Q HA -0.282 4.055 4.340 -0.006 0.000 0.208 286 Q C 1.983 177.987 176.000 0.007 0.000 0.993 286 Q CA 2.010 57.797 55.803 -0.027 0.000 0.862 286 Q CB -0.390 28.303 28.738 -0.075 0.000 0.915 286 Q HN 0.735 nan 8.270 nan 0.000 0.416 287 F N 0.625 120.550 119.950 -0.042 0.000 2.146 287 F HA -0.157 4.367 4.527 -0.005 0.000 0.298 287 F C 2.483 178.253 175.800 -0.049 0.000 1.096 287 F CA 0.986 58.965 58.000 -0.035 0.000 1.275 287 F CB 0.115 39.110 39.000 -0.007 0.000 1.008 287 F HN -0.079 nan 8.300 nan 0.000 0.480 288 R N 0.574 121.159 120.500 0.142 0.000 2.091 288 R HA -0.120 4.216 4.340 -0.006 0.000 0.238 288 R C 2.333 178.602 176.300 -0.052 0.000 1.136 288 R CA 1.634 57.766 56.100 0.053 0.000 0.959 288 R CB -1.157 29.184 30.300 0.069 0.000 0.856 288 R HN 0.250 nan 8.270 nan 0.000 0.437 289 S N 0.121 115.779 115.700 -0.071 0.000 2.351 289 S HA -0.130 4.336 4.470 -0.006 0.000 0.220 289 S C 2.149 176.607 174.600 -0.237 0.000 1.035 289 S CA 1.554 59.671 58.200 -0.138 0.000 1.031 289 S CB -0.581 62.563 63.200 -0.093 0.000 0.928 289 S HN 0.099 nan 8.310 nan 0.000 0.433 290 V N 1.858 121.581 119.914 -0.317 0.000 2.311 290 V HA -0.308 3.809 4.120 -0.006 0.000 0.256 290 V C 2.464 178.326 176.094 -0.387 0.000 1.077 290 V CA 2.283 64.295 62.300 -0.480 0.000 1.067 290 V CB -0.667 30.682 31.823 -0.790 0.000 0.659 290 V HN 0.509 nan 8.190 nan 0.000 0.451 291 E N -0.679 119.339 120.200 -0.303 0.000 2.076 291 E HA -0.095 4.251 4.350 -0.006 0.000 0.190 291 E C 2.322 178.833 176.600 -0.147 0.000 0.979 291 E CA 0.930 57.210 56.400 -0.201 0.000 0.807 291 E CB -0.212 29.426 29.700 -0.105 0.000 0.761 291 E HN 0.587 nan 8.360 nan 0.000 0.454 292 A N 0.595 123.337 122.820 -0.130 0.000 1.883 292 A HA -0.178 4.138 4.320 -0.006 0.000 0.217 292 A C 2.388 179.895 177.584 -0.128 0.000 1.186 292 A CA 1.523 53.500 52.037 -0.099 0.000 0.624 292 A CB -0.857 18.080 19.000 -0.105 0.000 0.822 292 A HN 0.194 nan 8.150 nan 0.000 0.444 293 V N 0.121 119.916 119.914 -0.198 0.000 2.278 293 V HA -0.412 3.705 4.120 -0.006 0.000 0.251 293 V C 2.660 178.652 176.094 -0.170 0.000 1.062 293 V CA 2.506 64.679 62.300 -0.211 0.000 1.038 293 V CB -1.136 30.525 31.823 -0.270 0.000 0.646 293 V HN 0.675 nan 8.190 nan 0.000 0.447 294 Q N -0.444 119.249 119.800 -0.178 0.000 2.096 294 Q HA -0.249 4.087 4.340 -0.006 0.000 0.204 294 Q C 2.325 178.230 176.000 -0.160 0.000 0.982 294 Q CA 1.939 57.649 55.803 -0.156 0.000 0.850 294 Q CB -0.236 28.410 28.738 -0.154 0.000 0.901 294 Q HN 0.727 nan 8.270 nan 0.000 0.422 295 E N 0.489 120.587 120.200 -0.171 0.000 2.077 295 E HA -0.168 4.178 4.350 -0.006 0.000 0.193 295 E C 2.012 178.442 176.600 -0.283 0.000 0.989 295 E CA 0.996 57.234 56.400 -0.271 0.000 0.800 295 E CB -0.118 29.461 29.700 -0.202 0.000 0.746 295 E HN 0.377 nan 8.360 nan 0.000 0.452 296 I N 1.099 121.622 120.570 -0.077 0.000 2.252 296 I HA -0.226 3.940 4.170 -0.006 0.000 0.245 296 I C 2.414 178.508 176.117 -0.038 0.000 1.102 296 I CA 1.085 62.404 61.300 0.032 0.000 1.385 296 I CB -0.488 37.527 38.000 0.025 0.000 1.064 296 I HN 0.066 nan 8.210 nan 0.000 0.414 297 T N 0.084 114.579 114.554 -0.099 0.000 2.684 297 T HA -0.268 4.078 4.350 -0.006 0.000 0.267 297 T C 1.804 176.430 174.700 -0.124 0.000 1.036 297 T CA 1.840 63.873 62.100 -0.111 0.000 1.148 297 T CB -0.329 68.485 68.868 -0.090 0.000 0.863 297 T HN 0.457 nan 8.240 nan 0.000 0.436 298 E N -0.121 120.001 120.200 -0.131 0.000 2.058 298 E HA -0.212 4.135 4.350 -0.006 0.000 0.194 298 E C 2.050 178.570 176.600 -0.133 0.000 0.997 298 E CA 1.139 57.459 56.400 -0.135 0.000 0.801 298 E CB -0.272 29.326 29.700 -0.169 0.000 0.746 298 E HN 0.657 nan 8.360 nan 0.000 0.450 299 Y N 0.581 120.710 120.300 -0.286 0.000 2.242 299 Y HA -0.110 4.439 4.550 -0.002 0.000 0.291 299 Y C 1.994 177.788 175.900 -0.176 0.000 1.137 299 Y CA 1.474 59.436 58.100 -0.228 0.000 1.181 299 Y CB -0.547 37.786 38.460 -0.211 0.000 0.989 299 Y HN 0.143 nan 8.280 nan 0.000 0.527 300 A N 0.985 123.623 122.820 -0.303 0.000 1.883 300 A HA -0.244 4.072 4.320 -0.006 0.000 0.217 300 A C 2.221 179.433 177.584 -0.620 0.000 1.186 300 A CA 2.139 53.804 52.037 -0.620 0.000 0.624 300 A CB -0.644 17.872 19.000 -0.807 0.000 0.822 300 A HN 0.537 nan 8.150 nan 0.000 0.444 301 K N 0.399 120.605 120.400 -0.325 0.000 2.218 301 K HA -0.150 4.166 4.320 -0.006 0.000 0.205 301 K C 2.137 178.712 176.600 -0.043 0.000 1.046 301 K CA 1.619 57.874 56.287 -0.055 0.000 0.933 301 K CB -0.281 32.217 32.500 -0.004 0.000 0.728 301 K HN 0.698 nan 8.250 nan 0.000 0.454 302 S N 0.670 116.277 115.700 -0.156 0.000 2.522 302 S HA 0.021 4.488 4.470 -0.006 0.000 0.227 302 S C 0.876 175.462 174.600 -0.024 0.000 0.986 302 S CA -0.083 58.061 58.200 -0.092 0.000 0.929 302 S CB -0.398 62.688 63.200 -0.190 0.000 0.769 302 S HN 0.113 nan 8.310 nan 0.000 0.529 303 I N 3.501 123.977 120.570 -0.157 0.000 2.494 303 I HA 0.223 4.390 4.170 -0.006 0.000 0.289 303 I C -2.413 173.763 176.117 0.100 0.000 1.106 303 I CA -2.233 59.038 61.300 -0.048 0.000 1.369 303 I CB 0.246 38.170 38.000 -0.128 0.000 1.410 303 I HN -0.022 nan 8.210 nan 0.000 0.523 304 P HA -0.026 nan 4.420 nan 0.000 0.260 304 P C 0.929 178.281 177.300 0.087 0.000 1.172 304 P CA 0.837 63.980 63.100 0.072 0.000 0.760 304 P CB 0.554 32.265 31.700 0.018 0.000 0.773 305 G N 2.579 111.424 108.800 0.075 0.000 2.225 305 G HA2 -0.384 3.573 3.960 -0.006 0.000 0.254 305 G HA3 -0.384 3.573 3.960 -0.006 0.000 0.254 305 G C 0.834 175.782 174.900 0.080 0.000 0.988 305 G CA 0.236 45.372 45.100 0.060 0.000 0.625 305 G HN 0.501 nan 8.290 nan 0.000 0.527 306 F N 2.086 122.031 119.950 -0.008 0.000 2.075 306 F HA -0.041 4.486 4.527 -0.000 0.000 0.297 306 F C 2.699 178.492 175.800 -0.012 0.000 1.113 306 F CA 3.148 61.142 58.000 -0.011 0.000 1.218 306 F CB -0.275 38.712 39.000 -0.022 0.000 0.984 306 F HN 0.459 nan 8.300 nan 0.000 0.472 307 V N -1.370 118.606 119.914 0.105 0.000 3.141 307 V HA -0.115 4.001 4.120 -0.006 0.000 0.265 307 V C 1.286 177.339 176.094 -0.070 0.000 1.126 307 V CA 1.716 64.022 62.300 0.010 0.000 1.141 307 V CB -1.103 30.779 31.823 0.098 0.000 0.743 307 V HN 0.417 nan 8.190 nan 0.000 0.492 308 N N 0.670 119.329 118.700 -0.067 0.000 2.398 308 N HA 0.253 4.989 4.740 -0.006 0.000 0.188 308 N C 0.543 175.992 175.510 -0.100 0.000 1.122 308 N CA 0.157 53.168 53.050 -0.065 0.000 0.866 308 N CB 0.438 38.905 38.487 -0.034 0.000 0.970 308 N HN 0.465 nan 8.380 nan 0.000 0.462 309 L N 1.037 122.154 121.223 -0.177 0.000 2.453 309 L HA 0.095 4.431 4.340 -0.006 0.000 0.261 309 L C 0.701 177.468 176.870 -0.172 0.000 1.179 309 L CA -0.695 54.031 54.840 -0.190 0.000 0.813 309 L CB 0.370 42.249 42.059 -0.301 0.000 1.110 309 L HN -0.007 nan 8.230 nan 0.000 0.466 310 D N 0.691 121.015 120.400 -0.126 0.000 2.730 310 D HA -0.149 4.487 4.640 -0.006 0.000 0.225 310 D C 0.787 177.010 176.300 -0.128 0.000 1.107 310 D CA 0.077 54.017 54.000 -0.101 0.000 0.837 310 D CB 0.747 41.503 40.800 -0.074 0.000 1.171 310 D HN 0.368 nan 8.370 nan 0.000 0.498 311 L N 4.586 125.752 121.223 -0.095 0.000 2.042 311 L HA -0.191 4.145 4.340 -0.006 0.000 0.210 311 L C 1.648 178.476 176.870 -0.070 0.000 1.076 311 L CA 1.754 56.543 54.840 -0.086 0.000 0.749 311 L CB -0.718 41.309 42.059 -0.052 0.000 0.893 311 L HN 0.558 nan 8.230 nan 0.000 0.432 312 N N -0.361 118.309 118.700 -0.050 0.000 2.223 312 N HA -0.168 4.568 4.740 -0.006 0.000 0.185 312 N C 1.236 176.730 175.510 -0.027 0.000 1.016 312 N CA 1.537 54.569 53.050 -0.029 0.000 0.863 312 N CB -0.302 38.174 38.487 -0.018 0.000 0.983 312 N HN 0.468 nan 8.380 nan 0.000 0.429 313 D N 1.265 121.631 120.400 -0.057 0.000 2.162 313 D HA -0.042 4.594 4.640 -0.006 0.000 0.203 313 D C 2.048 178.300 176.300 -0.080 0.000 0.967 313 D CA 0.526 54.494 54.000 -0.053 0.000 0.840 313 D CB -0.161 40.595 40.800 -0.073 0.000 0.972 313 D HN 0.319 nan 8.370 nan 0.000 0.482 314 Q N 0.408 120.081 119.800 -0.212 0.000 2.062 314 Q HA -0.156 4.180 4.340 -0.006 0.000 0.209 314 Q C 2.302 178.351 176.000 0.083 0.000 0.996 314 Q CA 1.377 57.023 55.803 -0.263 0.000 0.859 314 Q CB -0.280 28.223 28.738 -0.393 0.000 0.920 314 Q HN 0.186 nan 8.270 nan 0.000 0.415 315 V N 0.460 120.397 119.914 0.038 0.000 2.407 315 V HA -0.228 3.889 4.120 -0.006 0.000 0.248 315 V C 2.167 178.304 176.094 0.072 0.000 1.055 315 V CA 2.110 64.444 62.300 0.057 0.000 1.049 315 V CB -0.726 31.110 31.823 0.021 0.000 0.662 315 V HN 0.430 nan 8.190 nan 0.000 0.455 316 T N 0.026 114.632 114.554 0.088 0.000 2.857 316 T HA 0.009 4.355 4.350 -0.006 0.000 0.266 316 T C 1.899 176.735 174.700 0.227 0.000 1.048 316 T CA 1.079 63.273 62.100 0.156 0.000 1.139 316 T CB -0.167 68.785 68.868 0.140 0.000 0.874 316 T HN 0.255 nan 8.240 nan 0.000 0.455 317 L N 0.513 121.849 121.223 0.189 0.000 2.017 317 L HA -0.063 4.273 4.340 -0.006 0.000 0.208 317 L C 2.468 179.458 176.870 0.201 0.000 1.073 317 L CA 1.273 56.247 54.840 0.223 0.000 0.745 317 L CB -0.556 41.679 42.059 0.295 0.000 0.894 317 L HN 0.273 nan 8.230 nan 0.000 0.432 318 L N -0.129 121.206 121.223 0.186 0.000 2.012 318 L HA -0.267 4.069 4.340 -0.006 0.000 0.210 318 L C 2.764 179.637 176.870 0.006 0.000 1.073 318 L CA 1.428 56.313 54.840 0.075 0.000 0.748 318 L CB -0.554 41.544 42.059 0.064 0.000 0.891 318 L HN 0.285 nan 8.230 nan 0.000 0.431 319 K N -0.344 120.049 120.400 -0.013 0.000 2.103 319 K HA -0.223 4.094 4.320 -0.006 0.000 0.207 319 K C 2.061 178.484 176.600 -0.294 0.000 1.048 319 K CA 1.789 57.974 56.287 -0.170 0.000 0.930 319 K CB -0.118 32.251 32.500 -0.218 0.000 0.716 319 K HN 0.259 nan 8.250 nan 0.000 0.444 320 Y N -0.562 119.732 120.300 -0.010 0.000 2.347 320 Y HA 0.107 4.653 4.550 -0.007 0.000 0.294 320 Y C 2.478 178.407 175.900 0.049 0.000 1.117 320 Y CA 0.982 59.079 58.100 -0.005 0.000 1.184 320 Y CB -0.271 38.187 38.460 -0.003 0.000 1.047 320 Y HN 0.169 nan 8.280 nan 0.000 0.546 321 G N -0.841 108.048 108.800 0.149 0.000 2.448 321 G HA2 -0.150 3.807 3.960 -0.006 0.000 0.218 321 G HA3 -0.150 3.807 3.960 -0.006 0.000 0.218 321 G C 1.768 176.659 174.900 -0.016 0.000 1.135 321 G CA 0.807 45.947 45.100 0.067 0.000 0.784 321 G HN 0.243 nan 8.290 nan 0.000 0.543 322 V N 0.822 120.707 119.914 -0.048 0.000 2.287 322 V HA -0.225 3.891 4.120 -0.006 0.000 0.248 322 V C 2.614 178.504 176.094 -0.341 0.000 1.053 322 V CA 2.474 64.651 62.300 -0.205 0.000 1.027 322 V CB -0.558 31.081 31.823 -0.306 0.000 0.646 322 V HN 0.526 nan 8.190 nan 0.000 0.447 323 H N 0.086 118.952 119.070 -0.340 0.000 2.353 323 H HA -0.145 4.407 4.556 -0.007 0.000 0.300 323 H C 2.279 177.151 175.328 -0.760 0.000 1.090 323 H CA 1.879 57.587 56.048 -0.568 0.000 1.327 323 H CB -0.225 29.351 29.762 -0.310 0.000 1.383 323 H HN 0.527 nan 8.280 nan 0.000 0.508 324 E N 0.089 120.158 120.200 -0.218 0.000 2.118 324 E HA -0.150 4.196 4.350 -0.006 0.000 0.195 324 E C 1.887 178.335 176.600 -0.254 0.000 0.992 324 E CA 1.296 57.584 56.400 -0.187 0.000 0.804 324 E CB -0.090 29.562 29.700 -0.081 0.000 0.741 324 E HN 0.477 nan 8.360 nan 0.000 0.458 325 I N 0.478 120.896 120.570 -0.254 0.000 2.500 325 I HA -0.178 3.989 4.170 -0.006 0.000 0.252 325 I C 2.172 178.134 176.117 -0.258 0.000 1.142 325 I CA 0.497 61.671 61.300 -0.208 0.000 1.451 325 I CB -0.034 37.872 38.000 -0.157 0.000 1.093 325 I HN 0.076 nan 8.210 nan 0.000 0.430 326 I N 0.182 120.511 120.570 -0.401 0.000 2.091 326 I HA -0.363 3.804 4.170 -0.006 0.000 0.239 326 I C 2.490 178.430 176.117 -0.295 0.000 1.061 326 I CA 1.905 62.951 61.300 -0.424 0.000 1.317 326 I CB -0.490 37.131 38.000 -0.631 0.000 1.031 326 I HN 0.166 nan 8.210 nan 0.000 0.401 327 Y N 0.607 120.811 120.300 -0.160 0.000 2.224 327 Y HA -0.192 4.355 4.550 -0.005 0.000 0.289 327 Y C 2.859 178.701 175.900 -0.097 0.000 1.146 327 Y CA 1.153 59.150 58.100 -0.171 0.000 1.182 327 Y CB -1.912 36.363 38.460 -0.309 0.000 0.983 327 Y HN 0.143 nan 8.280 nan 0.000 0.524 328 T N 0.298 114.841 114.554 -0.020 0.000 2.684 328 T HA -0.241 4.105 4.350 -0.006 0.000 0.267 328 T C 1.920 176.648 174.700 0.046 0.000 1.036 328 T CA 1.994 64.087 62.100 -0.011 0.000 1.148 328 T CB -0.400 68.487 68.868 0.032 0.000 0.863 328 T HN 0.310 nan 8.240 nan 0.000 0.436 329 M N 0.021 119.614 119.600 -0.012 0.000 2.419 329 M HA 0.112 4.588 4.480 -0.006 0.000 0.264 329 M C 2.014 178.318 176.300 0.006 0.000 1.082 329 M CA 0.494 55.777 55.300 -0.028 0.000 1.119 329 M CB -0.215 32.274 32.600 -0.185 0.000 1.398 329 M HN 0.126 nan 8.290 nan 0.000 0.453 330 L N 0.818 122.054 121.223 0.022 0.000 2.141 330 L HA -0.033 4.303 4.340 -0.006 0.000 0.209 330 L C 2.556 179.460 176.870 0.056 0.000 1.094 330 L CA 1.733 56.596 54.840 0.038 0.000 0.763 330 L CB -0.897 41.195 42.059 0.055 0.000 0.908 330 L HN 0.216 nan 8.230 nan 0.000 0.437 331 A N -1.787 121.099 122.820 0.110 0.000 1.940 331 A HA -0.220 4.097 4.320 -0.006 0.000 0.219 331 A C 2.444 180.106 177.584 0.131 0.000 1.176 331 A CA 1.937 54.049 52.037 0.125 0.000 0.631 331 A CB -0.868 18.227 19.000 0.159 0.000 0.814 331 A HN 0.462 nan 8.150 nan 0.000 0.446 332 S N -0.634 115.147 115.700 0.134 0.000 2.419 332 S HA -0.025 4.441 4.470 -0.006 0.000 0.235 332 S C 1.333 176.001 174.600 0.113 0.000 1.019 332 S CA 1.182 59.458 58.200 0.127 0.000 0.982 332 S CB -0.277 62.993 63.200 0.115 0.000 0.789 332 S HN 0.533 nan 8.310 nan 0.000 0.490 333 L N -0.142 121.143 121.223 0.103 0.000 2.667 333 L HA 0.358 4.694 4.340 -0.006 0.000 0.232 333 L C 0.217 177.178 176.870 0.153 0.000 1.138 333 L CA 0.016 54.927 54.840 0.117 0.000 0.921 333 L CB -0.106 42.009 42.059 0.093 0.000 1.180 333 L HN 0.241 nan 8.230 nan 0.000 0.487 334 M N 0.444 120.134 119.600 0.150 0.000 2.644 334 M HA 0.318 4.794 4.480 -0.006 0.000 0.316 334 M C -0.483 175.966 176.300 0.248 0.000 1.200 334 M CA -0.425 55.000 55.300 0.209 0.000 0.944 334 M CB 2.088 34.759 32.600 0.118 0.000 1.691 334 M HN 0.087 nan 8.290 nan 0.000 0.471 335 N N 0.205 119.107 118.700 0.336 0.000 3.343 335 N HA 0.320 5.056 4.740 -0.006 0.000 0.330 335 N C -0.455 175.234 175.510 0.297 0.000 1.560 335 N CA -0.931 52.282 53.050 0.271 0.000 0.752 335 N CB 0.384 39.013 38.487 0.235 0.000 1.863 335 N HN 0.549 nan 8.380 nan 0.000 0.636 336 K N -1.327 119.187 120.400 0.190 0.000 2.486 336 K HA 0.043 4.359 4.320 -0.006 0.000 0.194 336 K C -0.600 176.011 176.600 0.020 0.000 1.033 336 K CA 1.038 57.397 56.287 0.119 0.000 1.004 336 K CB -0.042 32.504 32.500 0.077 0.000 0.798 336 K HN 0.439 nan 8.250 nan 0.000 0.495 337 D N 0.403 120.873 120.400 0.116 0.000 2.431 337 D HA 0.161 4.798 4.640 -0.006 0.000 0.227 337 D C 0.934 177.277 176.300 0.072 0.000 1.030 337 D CA 1.024 55.106 54.000 0.137 0.000 0.897 337 D CB 1.095 42.062 40.800 0.279 0.000 1.058 337 D HN 0.419 nan 8.370 nan 0.000 0.500 338 G N -0.434 108.443 108.800 0.129 0.000 2.435 338 G HA2 0.395 4.352 3.960 -0.006 0.000 0.296 338 G HA3 0.395 4.352 3.960 -0.006 0.000 0.296 338 G C -2.005 172.914 174.900 0.032 0.000 1.240 338 G CA -0.071 44.825 45.100 -0.341 0.000 0.872 338 G HN 0.083 nan 8.290 nan 0.000 0.480 339 V N 0.516 120.291 119.914 -0.232 0.000 2.760 339 V HA 0.674 4.790 4.120 -0.006 0.000 0.309 339 V C -0.453 175.677 176.094 0.060 0.000 1.077 339 V CA -0.883 61.459 62.300 0.071 0.000 0.910 339 V CB 1.458 33.347 31.823 0.111 0.000 1.008 339 V HN 0.772 nan 8.190 nan 0.000 0.424 340 L N 7.304 128.646 121.223 0.199 0.000 2.455 340 L HA 0.387 4.724 4.340 -0.006 0.000 0.272 340 L C 0.102 177.055 176.870 0.139 0.000 1.174 340 L CA 0.403 55.369 54.840 0.211 0.000 0.869 340 L CB 0.423 42.599 42.059 0.195 0.000 1.130 340 L HN 0.666 nan 8.230 nan 0.000 0.474 341 I N -0.936 119.718 120.570 0.140 0.000 3.042 341 I HA 0.518 4.684 4.170 -0.006 0.000 0.310 341 I C 0.190 176.372 176.117 0.110 0.000 1.117 341 I CA -0.984 60.383 61.300 0.112 0.000 1.003 341 I CB 2.064 40.130 38.000 0.111 0.000 1.228 341 I HN 0.582 nan 8.210 nan 0.000 0.443 342 S N 1.845 117.598 115.700 0.088 0.000 3.797 342 S HA -0.158 4.308 4.470 -0.006 0.000 0.374 342 S C 0.431 175.076 174.600 0.075 0.000 0.970 342 S CA 1.061 59.307 58.200 0.076 0.000 1.177 342 S CB -1.564 61.676 63.200 0.068 0.000 0.891 342 S HN 0.973 nan 8.310 nan 0.000 0.491 343 E N -1.889 118.355 120.200 0.072 0.000 3.413 343 E HA -0.269 4.077 4.350 -0.006 0.000 0.300 343 E C 0.938 177.587 176.600 0.080 0.000 0.891 343 E CA 1.497 57.937 56.400 0.067 0.000 1.050 343 E CB -1.791 27.942 29.700 0.055 0.000 1.534 343 E HN 2.029 nan 8.360 nan 0.000 0.436 344 G N 0.307 109.167 108.800 0.100 0.000 2.136 344 G HA2 -0.350 3.606 3.960 -0.006 0.000 0.242 344 G HA3 -0.350 3.606 3.960 -0.006 0.000 0.242 344 G C 0.653 175.632 174.900 0.131 0.000 0.989 344 G CA 0.574 45.748 45.100 0.124 0.000 0.682 344 G HN 0.288 nan 8.290 nan 0.000 0.522 345 Q N -0.303 119.571 119.800 0.123 0.000 2.424 345 Q HA 0.247 4.583 4.340 -0.006 0.000 0.204 345 Q C 1.378 177.484 176.000 0.177 0.000 0.933 345 Q CA 1.062 56.943 55.803 0.129 0.000 0.929 345 Q CB 0.864 29.662 28.738 0.100 0.000 1.037 345 Q HN 0.743 nan 8.270 nan 0.000 0.511 346 G N -0.218 108.701 108.800 0.198 0.000 2.630 346 G HA2 0.541 4.497 3.960 -0.006 0.000 0.296 346 G HA3 0.541 4.497 3.960 -0.006 0.000 0.296 346 G C -1.778 173.325 174.900 0.339 0.000 1.285 346 G CA -0.406 44.852 45.100 0.263 0.000 0.958 346 G HN 0.055 nan 8.290 nan 0.000 0.479 347 F N -0.549 119.512 119.950 0.185 0.000 2.664 347 F HA 0.845 5.368 4.527 -0.006 0.000 0.329 347 F C -0.305 175.624 175.800 0.215 0.000 1.090 347 F CA -1.528 56.580 58.000 0.181 0.000 0.978 347 F CB 2.544 41.633 39.000 0.148 0.000 1.378 347 F HN 0.427 nan 8.300 nan 0.000 0.495 348 M N 4.145 123.532 119.600 -0.355 0.000 2.571 348 M HA 0.134 4.611 4.480 -0.006 0.000 0.179 348 M C -0.856 175.373 176.300 -0.118 0.000 1.009 348 M CA -0.340 54.940 55.300 -0.032 0.000 0.864 348 M CB 0.469 33.146 32.600 0.127 0.000 3.064 348 M HN 0.833 nan 8.290 nan 0.000 0.364 349 T N -0.588 113.942 114.554 -0.040 0.000 2.902 349 T HA -0.094 4.252 4.350 -0.006 0.000 0.317 349 T C 0.912 175.578 174.700 -0.057 0.000 1.064 349 T CA 0.638 62.727 62.100 -0.018 0.000 1.130 349 T CB 0.748 69.729 68.868 0.188 0.000 1.073 349 T HN 0.882 nan 8.240 nan 0.000 0.524 350 R N 1.165 121.485 120.500 -0.300 0.000 2.148 350 R HA -0.069 4.267 4.340 -0.006 0.000 0.227 350 R C 1.994 178.208 176.300 -0.143 0.000 1.103 350 R CA 1.061 56.872 56.100 -0.482 0.000 0.983 350 R CB -0.055 29.669 30.300 -0.961 0.000 0.874 350 R HN 0.752 nan 8.270 nan 0.000 0.451 351 E N -0.146 120.038 120.200 -0.027 0.000 2.274 351 E HA -0.151 4.196 4.350 -0.006 0.000 0.194 351 E C 1.399 178.102 176.600 0.171 0.000 0.996 351 E CA 0.569 57.007 56.400 0.063 0.000 0.840 351 E CB -0.117 29.630 29.700 0.078 0.000 0.772 351 E HN 0.294 nan 8.360 nan 0.000 0.491 352 F N 1.173 121.145 119.950 0.036 0.000 2.118 352 F HA -0.021 4.502 4.527 -0.006 0.000 0.293 352 F C 2.011 177.845 175.800 0.056 0.000 1.102 352 F CA 0.850 58.885 58.000 0.058 0.000 1.247 352 F CB -0.608 38.434 39.000 0.071 0.000 1.017 352 F HN -0.117 nan 8.300 nan 0.000 0.475 353 L N 0.526 121.654 121.223 -0.157 0.000 2.079 353 L HA -0.230 4.106 4.340 -0.006 0.000 0.210 353 L C 2.571 179.391 176.870 -0.084 0.000 1.081 353 L CA 1.820 56.527 54.840 -0.223 0.000 0.752 353 L CB -0.731 41.346 42.059 0.030 0.000 0.896 353 L HN 0.133 nan 8.230 nan 0.000 0.433 354 K N 0.013 120.408 120.400 -0.010 0.000 2.211 354 K HA -0.160 4.156 4.320 -0.006 0.000 0.203 354 K C 2.277 178.889 176.600 0.020 0.000 1.050 354 K CA 1.398 57.700 56.287 0.025 0.000 0.945 354 K CB 0.032 32.548 32.500 0.027 0.000 0.732 354 K HN 0.375 nan 8.250 nan 0.000 0.451 355 S N 0.470 116.177 115.700 0.012 0.000 2.453 355 S HA -0.021 4.445 4.470 -0.006 0.000 0.231 355 S C 1.126 175.733 174.600 0.011 0.000 1.005 355 S CA 0.030 58.253 58.200 0.038 0.000 0.949 355 S CB -0.473 62.791 63.200 0.107 0.000 0.774 355 S HN 0.161 nan 8.310 nan 0.000 0.510 356 L N 1.331 122.528 121.223 -0.043 0.000 2.444 356 L HA 0.214 4.550 4.340 -0.006 0.000 0.251 356 L C 1.405 178.289 176.870 0.023 0.000 1.247 356 L CA -0.570 54.245 54.840 -0.042 0.000 0.825 356 L CB 0.046 42.047 42.059 -0.097 0.000 1.129 356 L HN 0.264 nan 8.230 nan 0.000 0.527 357 R N 0.442 120.958 120.500 0.025 0.000 2.784 357 R HA -0.096 4.240 4.340 -0.006 0.000 0.266 357 R C 1.228 177.581 176.300 0.088 0.000 1.044 357 R CA 0.087 56.212 56.100 0.041 0.000 1.151 357 R CB 0.561 30.864 30.300 0.006 0.000 1.037 357 R HN 0.586 nan 8.270 nan 0.000 0.478 358 K N 3.240 123.675 120.400 0.060 0.000 2.128 358 K HA -0.207 4.109 4.320 -0.006 0.000 0.220 358 K C -1.225 175.412 176.600 0.062 0.000 1.049 358 K CA 2.650 58.968 56.287 0.052 0.000 0.948 358 K CB -1.269 31.251 32.500 0.033 0.000 0.742 358 K HN 0.584 nan 8.250 nan 0.000 0.465 359 P HA 0.038 nan 4.420 nan 0.000 0.215 359 P C 1.072 178.395 177.300 0.039 0.000 1.157 359 P CA 1.048 64.167 63.100 0.033 0.000 0.869 359 P CB -0.152 31.540 31.700 -0.014 0.000 0.781 360 F N 0.389 120.329 119.950 -0.018 0.000 2.664 360 F HA 0.056 4.580 4.527 -0.006 0.000 0.297 360 F C 2.215 178.037 175.800 0.038 0.000 1.164 360 F CA 0.933 58.922 58.000 -0.019 0.000 1.472 360 F CB -0.803 38.104 39.000 -0.154 0.000 1.108 360 F HN 0.004 nan 8.300 nan 0.000 0.596 361 G N -0.690 108.210 108.800 0.166 0.000 2.777 361 G HA2 -0.072 3.885 3.960 -0.006 0.000 0.211 361 G HA3 -0.072 3.885 3.960 -0.006 0.000 0.211 361 G C 0.004 174.964 174.900 0.101 0.000 1.149 361 G CA 0.117 45.281 45.100 0.107 0.000 0.785 361 G HN 0.310 nan 8.290 nan 0.000 0.536 362 D N -0.777 119.688 120.400 0.109 0.000 2.980 362 D HA 0.315 4.952 4.640 -0.006 0.000 0.333 362 D C 0.230 176.568 176.300 0.063 0.000 1.356 362 D CA -0.607 53.434 54.000 0.069 0.000 0.847 362 D CB 0.418 41.222 40.800 0.007 0.000 1.122 362 D HN 0.161 nan 8.370 nan 0.000 0.475 363 F N 0.149 120.101 119.950 0.004 0.000 2.490 363 F HA 0.201 4.725 4.527 -0.006 0.000 0.280 363 F C 1.745 177.575 175.800 0.050 0.000 1.030 363 F CA 0.479 58.484 58.000 0.008 0.000 1.367 363 F CB 0.428 39.435 39.000 0.012 0.000 1.131 363 F HN -0.045 nan 8.300 nan 0.000 0.632 364 M N -0.513 119.270 119.600 0.306 0.000 2.514 364 M HA 0.064 4.541 4.480 -0.006 0.000 0.258 364 M C 1.738 178.219 176.300 0.301 0.000 1.159 364 M CA 0.574 56.023 55.300 0.249 0.000 1.116 364 M CB -0.493 32.324 32.600 0.361 0.000 1.333 364 M HN 0.027 nan 8.290 nan 0.000 0.487 365 E N 1.872 122.242 120.200 0.284 0.000 2.035 365 E HA -0.168 4.178 4.350 -0.006 0.000 0.204 365 E C -0.982 175.732 176.600 0.190 0.000 1.025 365 E CA 2.282 58.833 56.400 0.251 0.000 0.835 365 E CB -1.344 28.439 29.700 0.138 0.000 0.764 365 E HN 0.194 nan 8.360 nan 0.000 0.457 366 P HA -0.165 nan 4.420 nan 0.000 0.218 366 P C 0.738 178.058 177.300 0.033 0.000 1.146 366 P CA 1.702 64.821 63.100 0.032 0.000 0.813 366 P CB 0.045 31.711 31.700 -0.057 0.000 0.778 367 K N -1.248 119.139 120.400 -0.021 0.000 2.103 367 K HA 0.004 4.320 4.320 -0.006 0.000 0.204 367 K C 1.895 178.500 176.600 0.010 0.000 1.052 367 K CA 1.055 57.298 56.287 -0.073 0.000 0.945 367 K CB -0.817 31.548 32.500 -0.224 0.000 0.722 367 K HN 0.032 nan 8.250 nan 0.000 0.443 368 F N 1.562 121.572 119.950 0.100 0.000 2.146 368 F HA -0.095 4.429 4.527 -0.005 0.000 0.298 368 F C 1.946 177.798 175.800 0.087 0.000 1.096 368 F CA 1.298 59.353 58.000 0.092 0.000 1.275 368 F CB -0.179 38.863 39.000 0.070 0.000 1.008 368 F HN 0.093 nan 8.300 nan 0.000 0.480 369 E N -0.522 119.838 120.200 0.268 0.000 2.047 369 E HA -0.239 4.107 4.350 -0.006 0.000 0.191 369 E C 2.101 178.795 176.600 0.155 0.000 0.987 369 E CA 1.390 57.897 56.400 0.177 0.000 0.799 369 E CB -0.596 29.189 29.700 0.141 0.000 0.752 369 E HN 0.373 nan 8.360 nan 0.000 0.449 370 F N 2.115 122.095 119.950 0.051 0.000 2.087 370 F HA -0.306 4.217 4.527 -0.007 0.000 0.299 370 F C 2.237 178.091 175.800 0.091 0.000 1.100 370 F CA 1.811 59.836 58.000 0.041 0.000 1.226 370 F CB -0.475 38.510 39.000 -0.025 0.000 0.983 370 F HN -0.044 nan 8.300 nan 0.000 0.479 371 A N -0.112 122.653 122.820 -0.091 0.000 1.933 371 A HA -0.095 4.221 4.320 -0.006 0.000 0.218 371 A C 2.337 179.878 177.584 -0.070 0.000 1.175 371 A CA 1.856 53.812 52.037 -0.134 0.000 0.628 371 A CB -1.400 17.632 19.000 0.054 0.000 0.814 371 A HN 0.321 nan 8.150 nan 0.000 0.444 372 V N 0.515 120.435 119.914 0.011 0.000 2.255 372 V HA -0.318 3.799 4.120 -0.006 0.000 0.247 372 V C 2.486 178.560 176.094 -0.033 0.000 1.051 372 V CA 2.496 64.813 62.300 0.027 0.000 1.018 372 V CB -0.705 31.157 31.823 0.064 0.000 0.641 372 V HN 0.586 nan 8.190 nan 0.000 0.445 373 K N -0.922 119.440 120.400 -0.063 0.000 2.097 373 K HA -0.148 4.168 4.320 -0.006 0.000 0.205 373 K C 2.141 178.655 176.600 -0.143 0.000 1.050 373 K CA 1.602 57.838 56.287 -0.085 0.000 0.938 373 K CB -0.366 32.104 32.500 -0.050 0.000 0.718 373 K HN 0.408 nan 8.250 nan 0.000 0.442 374 F N 3.085 122.754 119.950 -0.469 0.000 2.134 374 F HA -0.149 4.374 4.527 -0.007 0.000 0.299 374 F C 1.713 177.342 175.800 -0.286 0.000 1.097 374 F CA 1.360 59.065 58.000 -0.491 0.000 1.264 374 F CB -0.152 38.304 39.000 -0.906 0.000 1.001 374 F HN 0.011 nan 8.300 nan 0.000 0.479 375 N N 0.572 119.208 118.700 -0.106 0.000 2.364 375 N HA -0.102 4.634 4.740 -0.006 0.000 0.183 375 N C 1.752 177.173 175.510 -0.148 0.000 1.022 375 N CA 1.055 54.042 53.050 -0.103 0.000 0.883 375 N CB -0.579 37.906 38.487 -0.002 0.000 0.965 375 N HN 0.383 nan 8.380 nan 0.000 0.438 376 A N 0.331 123.060 122.820 -0.151 0.000 2.168 376 A HA 0.067 4.383 4.320 -0.006 0.000 0.215 376 A C 2.057 179.526 177.584 -0.192 0.000 1.152 376 A CA 0.303 52.260 52.037 -0.134 0.000 0.716 376 A CB -0.402 18.539 19.000 -0.097 0.000 0.794 376 A HN 0.207 nan 8.150 nan 0.000 0.465 377 L N -1.347 119.692 121.223 -0.305 0.000 2.376 377 L HA -0.038 4.299 4.340 -0.006 0.000 0.219 377 L C 0.606 177.248 176.870 -0.379 0.000 1.133 377 L CA 0.433 55.042 54.840 -0.385 0.000 0.816 377 L CB -0.312 41.395 42.059 -0.585 0.000 0.933 377 L HN 0.333 nan 8.230 nan 0.000 0.449 378 E N 0.672 120.701 120.200 -0.284 0.000 2.553 378 E HA -0.191 4.155 4.350 -0.006 0.000 0.264 378 E C -0.270 176.230 176.600 -0.168 0.000 1.068 378 E CA 0.446 56.741 56.400 -0.175 0.000 0.774 378 E CB -1.572 28.070 29.700 -0.096 0.000 1.349 378 E HN 0.394 nan 8.360 nan 0.000 0.404 379 L N 1.148 122.219 121.223 -0.255 0.000 2.397 379 L HA 0.149 4.485 4.340 -0.006 0.000 0.271 379 L C 1.165 178.023 176.870 -0.021 0.000 1.148 379 L CA -0.113 54.632 54.840 -0.159 0.000 0.825 379 L CB 0.410 42.305 42.059 -0.273 0.000 1.117 379 L HN 0.076 nan 8.230 nan 0.000 0.456 380 D N -0.236 120.185 120.400 0.034 0.000 2.487 380 D HA 0.102 4.738 4.640 -0.006 0.000 0.262 380 D C 0.390 176.675 176.300 -0.025 0.000 1.130 380 D CA -0.625 53.381 54.000 0.010 0.000 1.038 380 D CB 0.634 41.422 40.800 -0.020 0.000 1.142 380 D HN 0.345 nan 8.370 nan 0.000 0.575 381 D N -0.581 119.814 120.400 -0.009 0.000 2.133 381 D HA -0.202 4.435 4.640 -0.006 0.000 0.195 381 D C 1.981 178.127 176.300 -0.257 0.000 0.997 381 D CA 2.253 56.189 54.000 -0.106 0.000 0.840 381 D CB -0.373 40.548 40.800 0.202 0.000 0.947 381 D HN 0.518 nan 8.370 nan 0.000 0.452 382 S N 0.454 116.003 115.700 -0.251 0.000 2.419 382 S HA -0.146 4.321 4.470 -0.006 0.000 0.233 382 S C 1.489 175.986 174.600 -0.173 0.000 1.016 382 S CA 1.016 58.976 58.200 -0.400 0.000 0.974 382 S CB 0.019 62.755 63.200 -0.774 0.000 0.786 382 S HN 0.070 nan 8.310 nan 0.000 0.492 383 D N 1.765 122.102 120.400 -0.105 0.000 2.120 383 D HA 0.096 4.732 4.640 -0.006 0.000 0.202 383 D C 2.091 178.417 176.300 0.044 0.000 0.972 383 D CA 0.948 54.949 54.000 0.002 0.000 0.837 383 D CB -0.387 40.437 40.800 0.040 0.000 0.989 383 D HN 0.366 nan 8.370 nan 0.000 0.469 384 L N 1.107 122.324 121.223 -0.010 0.000 2.083 384 L HA -0.159 4.178 4.340 -0.006 0.000 0.209 384 L C 2.617 179.502 176.870 0.025 0.000 1.083 384 L CA 0.912 55.795 54.840 0.073 0.000 0.752 384 L CB -0.473 41.606 42.059 0.033 0.000 0.899 384 L HN -0.038 nan 8.230 nan 0.000 0.433 385 A N 1.050 123.724 122.820 -0.242 0.000 1.884 385 A HA -0.257 4.060 4.320 -0.006 0.000 0.219 385 A C 2.150 179.872 177.584 0.230 0.000 1.197 385 A CA 2.222 54.240 52.037 -0.032 0.000 0.637 385 A CB -0.837 18.162 19.000 -0.000 0.000 0.827 385 A HN 0.430 nan 8.150 nan 0.000 0.450 386 I N -2.229 118.455 120.570 0.190 0.000 2.315 386 I HA -0.179 3.987 4.170 -0.006 0.000 0.248 386 I C 2.376 178.659 176.117 0.277 0.000 1.117 386 I CA 1.449 62.886 61.300 0.230 0.000 1.404 386 I CB -0.499 37.615 38.000 0.190 0.000 1.071 386 I HN 0.377 nan 8.210 nan 0.000 0.419 387 F N 2.024 122.058 119.950 0.140 0.000 2.102 387 F HA -0.189 4.335 4.527 -0.005 0.000 0.298 387 F C 2.211 178.099 175.800 0.148 0.000 1.105 387 F CA 1.472 59.563 58.000 0.151 0.000 1.239 387 F CB -0.346 38.755 39.000 0.168 0.000 0.991 387 F HN -0.132 nan 8.300 nan 0.000 0.474 388 I N 0.467 121.064 120.570 0.047 0.000 2.286 388 I HA -0.274 3.893 4.170 -0.006 0.000 0.248 388 I C 2.621 178.778 176.117 0.066 0.000 1.115 388 I CA 1.473 62.756 61.300 -0.028 0.000 1.392 388 I CB -0.899 37.140 38.000 0.064 0.000 1.065 388 I HN 0.227 nan 8.210 nan 0.000 0.418 389 A N -0.303 122.639 122.820 0.204 0.000 1.902 389 A HA -0.167 4.149 4.320 -0.006 0.000 0.217 389 A C 2.411 180.034 177.584 0.066 0.000 1.181 389 A CA 1.974 54.103 52.037 0.154 0.000 0.623 389 A CB -1.063 18.042 19.000 0.175 0.000 0.818 389 A HN 0.247 nan 8.150 nan 0.000 0.443 390 V N 0.200 120.140 119.914 0.044 0.000 2.407 390 V HA -0.269 3.847 4.120 -0.006 0.000 0.248 390 V C 2.394 178.448 176.094 -0.066 0.000 1.055 390 V CA 1.922 64.234 62.300 0.020 0.000 1.049 390 V CB -0.729 31.140 31.823 0.076 0.000 0.662 390 V HN 0.569 nan 8.190 nan 0.000 0.455 391 I N -0.201 120.249 120.570 -0.200 0.000 2.127 391 I HA -0.282 3.884 4.170 -0.006 0.000 0.241 391 I C 2.275 178.358 176.117 -0.056 0.000 1.075 391 I CA 1.986 63.171 61.300 -0.192 0.000 1.334 391 I CB -0.342 37.474 38.000 -0.307 0.000 1.040 391 I HN 0.226 nan 8.210 nan 0.000 0.405 392 I N 0.141 120.700 120.570 -0.019 0.000 2.286 392 I HA -0.235 3.931 4.170 -0.006 0.000 0.248 392 I C 1.280 177.452 176.117 0.092 0.000 1.115 392 I CA 0.800 62.121 61.300 0.034 0.000 1.392 392 I CB -0.192 37.805 38.000 -0.005 0.000 1.065 392 I HN 0.175 nan 8.210 nan 0.000 0.418 393 L N 1.675 122.949 121.223 0.084 0.000 2.922 393 L HA 0.128 4.465 4.340 -0.006 0.000 0.244 393 L C 0.252 177.163 176.870 0.068 0.000 1.324 393 L CA 0.636 55.540 54.840 0.106 0.000 1.172 393 L CB -1.486 40.638 42.059 0.109 0.000 1.545 393 L HN 0.081 nan 8.230 nan 0.000 0.438 394 S N -0.072 115.662 115.700 0.056 0.000 2.452 394 S HA 0.341 4.808 4.470 -0.006 0.000 0.284 394 S C 1.373 175.987 174.600 0.024 0.000 1.171 394 S CA -0.351 57.868 58.200 0.031 0.000 1.064 394 S CB 1.611 64.824 63.200 0.021 0.000 0.967 394 S HN 0.563 nan 8.310 nan 0.000 0.484 395 G N 1.686 110.495 108.800 0.016 0.000 2.920 395 G HA2 -0.076 3.880 3.960 -0.006 0.000 0.208 395 G HA3 -0.076 3.880 3.960 -0.006 0.000 0.208 395 G C 0.789 175.680 174.900 -0.015 0.000 1.159 395 G CA 0.025 45.128 45.100 0.005 0.000 0.784 395 G HN 0.780 nan 8.290 nan 0.000 0.535 396 D N -0.055 120.331 120.400 -0.024 0.000 2.340 396 D HA 0.025 4.661 4.640 -0.006 0.000 0.217 396 D C 0.527 176.771 176.300 -0.093 0.000 1.081 396 D CA -0.419 53.553 54.000 -0.045 0.000 0.842 396 D CB 0.100 40.879 40.800 -0.035 0.000 0.934 396 D HN -0.070 nan 8.370 nan 0.000 0.511 397 R N 2.089 122.519 120.500 -0.117 0.000 2.537 397 R HA 0.244 4.581 4.340 -0.006 0.000 0.280 397 R C -2.205 173.922 176.300 -0.288 0.000 1.058 397 R CA -1.837 54.092 56.100 -0.285 0.000 1.057 397 R CB -0.604 29.567 30.300 -0.216 0.000 0.973 397 R HN 0.165 nan 8.270 nan 0.000 0.438 398 P HA 0.027 nan 4.420 nan 0.000 0.265 398 P C 0.607 177.836 177.300 -0.118 0.000 1.193 398 P CA 0.455 63.419 63.100 -0.226 0.000 0.765 398 P CB 0.505 32.084 31.700 -0.202 0.000 0.823 399 G N 1.845 110.616 108.800 -0.049 0.000 2.157 399 G HA2 -0.211 3.746 3.960 -0.006 0.000 0.239 399 G HA3 -0.211 3.746 3.960 -0.006 0.000 0.239 399 G C -0.005 174.893 174.900 -0.003 0.000 0.982 399 G CA -0.447 44.650 45.100 -0.005 0.000 0.650 399 G HN 0.464 nan 8.290 nan 0.000 0.527 400 L N 0.335 121.547 121.223 -0.019 0.000 2.456 400 L HA 0.314 4.650 4.340 -0.006 0.000 0.272 400 L C 1.974 178.835 176.870 -0.014 0.000 1.189 400 L CA -0.254 54.578 54.840 -0.013 0.000 0.846 400 L CB 0.712 42.759 42.059 -0.019 0.000 1.111 400 L HN 0.133 nan 8.230 nan 0.000 0.475 401 L N 2.108 123.322 121.223 -0.015 0.000 2.262 401 L HA 0.107 4.443 4.340 -0.006 0.000 0.197 401 L C 0.928 177.788 176.870 -0.018 0.000 1.073 401 L CA 0.607 55.438 54.840 -0.016 0.000 0.800 401 L CB 0.037 42.085 42.059 -0.018 0.000 0.987 401 L HN 0.642 nan 8.230 nan 0.000 0.470 402 N N -0.100 118.586 118.700 -0.023 0.000 2.706 402 N HA 0.182 4.919 4.740 -0.006 0.000 0.240 402 N C 0.677 176.176 175.510 -0.018 0.000 1.039 402 N CA -0.303 52.734 53.050 -0.021 0.000 0.888 402 N CB 1.656 40.127 38.487 -0.025 0.000 1.128 402 N HN -0.122 nan 8.380 nan 0.000 0.512 403 V N 2.986 122.892 119.914 -0.013 0.000 2.343 403 V HA -0.218 3.899 4.120 -0.006 0.000 0.247 403 V C 2.369 178.462 176.094 -0.002 0.000 1.051 403 V CA 1.578 63.873 62.300 -0.008 0.000 1.036 403 V CB -0.311 31.508 31.823 -0.008 0.000 0.654 403 V HN 0.565 nan 8.190 nan 0.000 0.451 404 K N 0.914 121.313 120.400 -0.003 0.000 2.057 404 K HA -0.080 4.236 4.320 -0.006 0.000 0.206 404 K C -0.046 176.557 176.600 0.004 0.000 1.050 404 K CA 1.561 57.849 56.287 0.002 0.000 0.935 404 K CB -1.399 31.101 32.500 0.000 0.000 0.715 404 K HN 0.425 nan 8.250 nan 0.000 0.439 405 P HA -0.151 nan 4.420 nan 0.000 0.217 405 P C 1.328 178.633 177.300 0.007 0.000 1.150 405 P CA 1.369 64.468 63.100 -0.002 0.000 0.832 405 P CB 0.005 31.696 31.700 -0.016 0.000 0.787 406 I N 0.532 121.106 120.570 0.006 0.000 2.163 406 I HA -0.245 3.922 4.170 -0.006 0.000 0.243 406 I C 2.597 178.737 176.117 0.038 0.000 1.085 406 I CA 1.703 63.019 61.300 0.026 0.000 1.347 406 I CB -0.770 37.244 38.000 0.022 0.000 1.044 406 I HN -0.037 nan 8.210 nan 0.000 0.408 407 E N 0.417 120.634 120.200 0.029 0.000 2.110 407 E HA -0.240 4.106 4.350 -0.006 0.000 0.193 407 E C 1.695 178.318 176.600 0.039 0.000 0.988 407 E CA 1.298 57.718 56.400 0.034 0.000 0.804 407 E CB -0.172 29.543 29.700 0.025 0.000 0.745 407 E HN 0.456 nan 8.360 nan 0.000 0.458 408 D N 0.802 121.221 120.400 0.032 0.000 2.116 408 D HA -0.153 4.483 4.640 -0.006 0.000 0.193 408 D C 1.880 178.206 176.300 0.043 0.000 0.998 408 D CA 1.007 55.027 54.000 0.032 0.000 0.836 408 D CB -0.116 40.698 40.800 0.023 0.000 0.951 408 D HN 0.151 nan 8.370 nan 0.000 0.449 409 I N 0.146 120.746 120.570 0.049 0.000 2.353 409 I HA -0.205 3.961 4.170 -0.006 0.000 0.248 409 I C 2.491 178.653 176.117 0.075 0.000 1.119 409 I CA 0.722 62.060 61.300 0.063 0.000 1.417 409 I CB -0.187 37.859 38.000 0.076 0.000 1.078 409 I HN 0.016 nan 8.210 nan 0.000 0.421 410 Q N 0.919 120.764 119.800 0.074 0.000 2.084 410 Q HA -0.278 4.059 4.340 -0.006 0.000 0.202 410 Q C 1.691 177.746 176.000 0.093 0.000 0.978 410 Q CA 2.126 57.979 55.803 0.083 0.000 0.844 410 Q CB 0.012 28.793 28.738 0.071 0.000 0.898 410 Q HN 0.418 nan 8.270 nan 0.000 0.426 411 D N -0.077 120.371 120.400 0.080 0.000 2.126 411 D HA -0.203 4.434 4.640 -0.006 0.000 0.190 411 D C 1.605 177.957 176.300 0.086 0.000 1.001 411 D CA 1.610 55.660 54.000 0.083 0.000 0.841 411 D CB -0.246 40.592 40.800 0.062 0.000 0.949 411 D HN 0.235 nan 8.370 nan 0.000 0.446 412 N N -0.492 118.251 118.700 0.072 0.000 2.120 412 N HA -0.100 4.637 4.740 -0.006 0.000 0.188 412 N C 1.719 177.278 175.510 0.082 0.000 1.024 412 N CA 0.908 53.997 53.050 0.066 0.000 0.852 412 N CB -0.188 38.333 38.487 0.057 0.000 1.003 412 N HN 0.174 nan 8.380 nan 0.000 0.424 413 L N -0.071 121.212 121.223 0.100 0.000 2.046 413 L HA -0.147 4.189 4.340 -0.006 0.000 0.208 413 L C 2.300 179.263 176.870 0.157 0.000 1.077 413 L CA 0.834 55.748 54.840 0.124 0.000 0.747 413 L CB -0.542 41.593 42.059 0.127 0.000 0.896 413 L HN 0.224 nan 8.230 nan 0.000 0.432 414 L N -0.627 120.703 121.223 0.179 0.000 2.012 414 L HA -0.263 4.073 4.340 -0.006 0.000 0.210 414 L C 2.818 179.802 176.870 0.190 0.000 1.073 414 L CA 1.456 56.466 54.840 0.283 0.000 0.748 414 L CB -0.516 41.719 42.059 0.294 0.000 0.891 414 L HN 0.363 nan 8.230 nan 0.000 0.431 415 Q N -0.482 119.372 119.800 0.091 0.000 2.124 415 Q HA -0.201 4.135 4.340 -0.006 0.000 0.202 415 Q C 2.380 178.358 176.000 -0.036 0.000 0.977 415 Q CA 1.564 57.361 55.803 -0.010 0.000 0.850 415 Q CB -0.307 28.434 28.738 0.006 0.000 0.901 415 Q HN 0.576 nan 8.270 nan 0.000 0.429 416 A N 0.979 123.815 122.820 0.026 0.000 1.898 416 A HA -0.157 4.159 4.320 -0.006 0.000 0.216 416 A C 2.062 179.666 177.584 0.034 0.000 1.181 416 A CA 0.967 53.023 52.037 0.032 0.000 0.620 416 A CB -0.633 18.408 19.000 0.069 0.000 0.819 416 A HN 0.315 nan 8.150 nan 0.000 0.442 417 L N 0.298 121.581 121.223 0.100 0.000 1.978 417 L HA -0.248 4.088 4.340 -0.006 0.000 0.218 417 L C 2.283 179.145 176.870 -0.013 0.000 1.075 417 L CA 2.803 57.736 54.840 0.155 0.000 0.767 417 L CB -0.897 41.388 42.059 0.377 0.000 0.890 417 L HN 0.629 nan 8.230 nan 0.000 0.434 418 E N -1.029 118.962 120.200 -0.347 0.000 2.048 418 E HA -0.314 4.033 4.350 -0.006 0.000 0.202 418 E C 2.209 178.632 176.600 -0.296 0.000 1.021 418 E CA 2.034 57.994 56.400 -0.734 0.000 0.825 418 E CB -0.376 28.717 29.700 -1.012 0.000 0.756 418 E HN 0.394 nan 8.360 nan 0.000 0.454 419 L N 1.211 122.322 121.223 -0.187 0.000 2.012 419 L HA -0.238 4.098 4.340 -0.006 0.000 0.210 419 L C 2.512 179.343 176.870 -0.065 0.000 1.073 419 L CA 2.176 56.953 54.840 -0.105 0.000 0.748 419 L CB -0.950 41.066 42.059 -0.072 0.000 0.891 419 L HN 0.210 nan 8.230 nan 0.000 0.431 420 Q N -0.399 119.377 119.800 -0.040 0.000 2.096 420 Q HA -0.232 4.104 4.340 -0.006 0.000 0.208 420 Q C 2.100 178.098 176.000 -0.004 0.000 0.993 420 Q CA 2.474 58.263 55.803 -0.022 0.000 0.862 420 Q CB -0.611 28.132 28.738 0.008 0.000 0.915 420 Q HN 0.610 nan 8.270 nan 0.000 0.416 421 L N -0.193 121.051 121.223 0.034 0.000 2.005 421 L HA -0.173 4.163 4.340 -0.006 0.000 0.207 421 L C 2.546 179.460 176.870 0.073 0.000 1.072 421 L CA 1.705 56.615 54.840 0.116 0.000 0.744 421 L CB -0.542 41.584 42.059 0.112 0.000 0.895 421 L HN 0.193 nan 8.230 nan 0.000 0.433 422 K N 0.235 120.635 120.400 -0.001 0.000 2.074 422 K HA -0.191 4.125 4.320 -0.006 0.000 0.209 422 K C 2.080 178.665 176.600 -0.025 0.000 1.048 422 K CA 1.399 57.676 56.287 -0.017 0.000 0.926 422 K CB -0.263 32.205 32.500 -0.054 0.000 0.713 422 K HN 0.260 nan 8.250 nan 0.000 0.444 423 L N 0.367 121.564 121.223 -0.044 0.000 2.156 423 L HA -0.125 4.211 4.340 -0.006 0.000 0.208 423 L C 2.086 178.896 176.870 -0.099 0.000 1.095 423 L CA 0.802 55.605 54.840 -0.062 0.000 0.770 423 L CB -0.284 41.738 42.059 -0.063 0.000 0.914 423 L HN 0.209 nan 8.230 nan 0.000 0.439 424 N N -1.250 117.369 118.700 -0.136 0.000 2.405 424 N HA -0.053 4.684 4.740 -0.006 0.000 0.175 424 N C 0.340 175.541 175.510 -0.515 0.000 1.051 424 N CA 0.659 53.517 53.050 -0.321 0.000 0.899 424 N CB 0.447 38.713 38.487 -0.368 0.000 1.000 424 N HN 0.265 nan 8.380 nan 0.000 0.451 425 H N -0.594 118.443 119.070 -0.055 0.000 2.439 425 H HA 0.245 4.797 4.556 -0.007 0.000 0.228 425 H C -1.877 173.427 175.328 -0.041 0.000 1.423 425 H CA -1.141 54.876 56.048 -0.051 0.000 1.386 425 H CB 1.474 31.201 29.762 -0.059 0.000 1.641 425 H HN 0.240 nan 8.280 nan 0.000 0.508 426 P HA -0.096 nan 4.420 nan 0.000 0.223 426 P C 0.948 178.259 177.300 0.018 0.000 1.151 426 P CA 0.964 64.073 63.100 0.014 0.000 0.787 426 P CB 0.590 32.283 31.700 -0.010 0.000 0.788 427 E N -0.540 119.675 120.200 0.024 0.000 2.474 427 E HA 0.054 4.400 4.350 -0.006 0.000 0.194 427 E C 0.450 177.057 176.600 0.012 0.000 1.041 427 E CA -0.039 56.369 56.400 0.014 0.000 0.874 427 E CB 0.118 29.824 29.700 0.009 0.000 0.914 427 E HN 0.038 nan 8.360 nan 0.000 0.498 428 S N 1.106 116.819 115.700 0.021 0.000 2.411 428 S HA 0.126 4.592 4.470 -0.006 0.000 0.304 428 S C -0.194 174.400 174.600 -0.009 0.000 1.098 428 S CA -0.306 57.888 58.200 -0.010 0.000 1.068 428 S CB 0.607 63.782 63.200 -0.043 0.000 1.032 428 S HN 0.018 nan 8.310 nan 0.000 0.511 429 S N 3.771 119.464 115.700 -0.011 0.000 2.549 429 S HA 0.136 4.602 4.470 -0.006 0.000 0.279 429 S C 0.427 175.028 174.600 0.002 0.000 1.321 429 S CA -0.101 58.099 58.200 -0.000 0.000 1.054 429 S CB 0.127 63.326 63.200 -0.002 0.000 0.899 429 S HN 0.813 nan 8.310 nan 0.000 0.497 430 Q N 1.647 121.461 119.800 0.024 0.000 2.408 430 Q HA -0.209 4.127 4.340 -0.006 0.000 0.290 430 Q C 0.609 176.632 176.000 0.037 0.000 1.221 430 Q CA 0.419 56.248 55.803 0.044 0.000 0.895 430 Q CB -1.801 26.955 28.738 0.030 0.000 1.241 430 Q HN 0.767 nan 8.270 nan 0.000 0.494 431 L N -0.703 120.536 121.223 0.027 0.000 2.042 431 L HA -0.125 4.212 4.340 -0.006 0.000 0.210 431 L C 1.785 178.686 176.870 0.051 0.000 1.076 431 L CA 2.142 56.971 54.840 -0.017 0.000 0.749 431 L CB -0.632 41.385 42.059 -0.070 0.000 0.893 431 L HN 0.380 nan 8.230 nan 0.000 0.432 432 F N 0.654 120.578 119.950 -0.042 0.000 2.025 432 F HA -0.290 4.232 4.527 -0.009 0.000 0.297 432 F C 2.402 178.205 175.800 0.005 0.000 1.132 432 F CA 1.993 59.988 58.000 -0.009 0.000 1.191 432 F CB -1.096 37.913 39.000 0.014 0.000 0.963 432 F HN 0.168 nan 8.300 nan 0.000 0.481 433 A N 0.008 122.805 122.820 -0.039 0.000 1.892 433 A HA -0.276 4.040 4.320 -0.006 0.000 0.218 433 A C 2.270 179.796 177.584 -0.096 0.000 1.188 433 A CA 2.286 54.246 52.037 -0.128 0.000 0.631 433 A CB -0.847 18.140 19.000 -0.023 0.000 0.822 433 A HN 0.526 nan 8.150 nan 0.000 0.447 434 K N -1.087 119.278 120.400 -0.058 0.000 2.097 434 K HA -0.082 4.234 4.320 -0.006 0.000 0.206 434 K C 1.912 178.470 176.600 -0.070 0.000 1.049 434 K CA 1.260 57.513 56.287 -0.057 0.000 0.933 434 K CB -0.320 32.137 32.500 -0.071 0.000 0.717 434 K HN 0.388 nan 8.250 nan 0.000 0.442 435 L N 1.326 122.478 121.223 -0.118 0.000 2.017 435 L HA -0.129 4.207 4.340 -0.006 0.000 0.208 435 L C 1.769 178.632 176.870 -0.010 0.000 1.073 435 L CA 1.612 56.354 54.840 -0.164 0.000 0.745 435 L CB -0.350 41.558 42.059 -0.252 0.000 0.894 435 L HN 0.142 nan 8.230 nan 0.000 0.432 436 L N -1.091 120.110 121.223 -0.036 0.000 2.201 436 L HA -0.193 4.143 4.340 -0.006 0.000 0.212 436 L C 2.552 179.461 176.870 0.065 0.000 1.105 436 L CA 0.943 55.803 54.840 0.033 0.000 0.775 436 L CB -0.488 41.452 42.059 -0.197 0.000 0.913 436 L HN 0.417 nan 8.230 nan 0.000 0.440 437 Q N -0.284 119.534 119.800 0.029 0.000 2.224 437 Q HA -0.161 4.176 4.340 -0.006 0.000 0.203 437 Q C 1.995 178.065 176.000 0.117 0.000 0.970 437 Q CA 0.827 56.660 55.803 0.050 0.000 0.865 437 Q CB 0.047 28.801 28.738 0.027 0.000 0.922 437 Q HN 0.277 nan 8.270 nan 0.000 0.445 438 K N 0.548 121.058 120.400 0.184 0.000 2.281 438 K HA -0.090 4.226 4.320 -0.006 0.000 0.203 438 K C 1.744 178.534 176.600 0.317 0.000 1.046 438 K CA 1.058 57.539 56.287 0.323 0.000 0.938 438 K CB -0.167 32.610 32.500 0.463 0.000 0.737 438 K HN 0.357 nan 8.250 nan 0.000 0.458 439 M N 0.509 120.278 119.600 0.281 0.000 2.358 439 M HA -0.147 4.329 4.480 -0.006 0.000 0.264 439 M C 2.058 178.402 176.300 0.074 0.000 1.064 439 M CA 1.837 57.242 55.300 0.175 0.000 1.093 439 M CB -0.526 32.154 32.600 0.134 0.000 1.401 439 M HN 0.242 nan 8.290 nan 0.000 0.440 440 T N -2.622 111.974 114.554 0.069 0.000 2.852 440 T HA -0.070 4.277 4.350 -0.006 0.000 0.256 440 T C 1.189 175.897 174.700 0.013 0.000 1.038 440 T CA 1.352 63.466 62.100 0.023 0.000 1.141 440 T CB -0.465 68.416 68.868 0.021 0.000 0.869 440 T HN 0.219 nan 8.240 nan 0.000 0.439 441 D N 1.826 122.261 120.400 0.060 0.000 2.104 441 D HA -0.036 4.600 4.640 -0.006 0.000 0.194 441 D C 2.081 178.326 176.300 -0.091 0.000 0.994 441 D CA 0.933 54.963 54.000 0.049 0.000 0.830 441 D CB -0.599 40.334 40.800 0.221 0.000 0.959 441 D HN 0.312 nan 8.370 nan 0.000 0.452 442 L N -0.115 121.024 121.223 -0.140 0.000 2.042 442 L HA -0.172 4.165 4.340 -0.006 0.000 0.210 442 L C 2.462 179.271 176.870 -0.102 0.000 1.076 442 L CA 0.950 55.638 54.840 -0.253 0.000 0.749 442 L CB -0.189 41.767 42.059 -0.171 0.000 0.893 442 L HN -0.045 nan 8.230 nan 0.000 0.432 443 R N -0.111 120.352 120.500 -0.062 0.000 2.120 443 R HA -0.182 4.154 4.340 -0.006 0.000 0.234 443 R C 2.225 178.463 176.300 -0.103 0.000 1.123 443 R CA 1.348 57.407 56.100 -0.068 0.000 0.975 443 R CB -0.126 30.122 30.300 -0.088 0.000 0.866 443 R HN 0.290 nan 8.270 nan 0.000 0.446 444 Q N -0.359 119.383 119.800 -0.097 0.000 2.046 444 Q HA -0.045 4.291 4.340 -0.006 0.000 0.200 444 Q C 1.832 177.769 176.000 -0.106 0.000 0.975 444 Q CA 1.545 57.290 55.803 -0.096 0.000 0.836 444 Q CB -0.098 28.599 28.738 -0.070 0.000 0.896 444 Q HN 0.251 nan 8.270 nan 0.000 0.428 445 I N 0.007 120.485 120.570 -0.153 0.000 2.248 445 I HA -0.253 3.913 4.170 -0.006 0.000 0.248 445 I C 2.102 178.128 176.117 -0.152 0.000 1.107 445 I CA 1.214 62.365 61.300 -0.247 0.000 1.373 445 I CB -1.364 36.359 38.000 -0.463 0.000 1.055 445 I HN 0.077 nan 8.210 nan 0.000 0.418 446 V N 1.223 121.157 119.914 0.034 0.000 2.307 446 V HA -0.252 3.864 4.120 -0.006 0.000 0.245 446 V C 2.727 178.914 176.094 0.154 0.000 1.045 446 V CA 2.380 64.812 62.300 0.220 0.000 1.024 446 V CB -1.359 30.631 31.823 0.278 0.000 0.651 446 V HN 0.581 nan 8.190 nan 0.000 0.449 447 T N -1.746 112.836 114.554 0.047 0.000 2.833 447 T HA -0.216 4.130 4.350 -0.006 0.000 0.269 447 T C 1.632 176.325 174.700 -0.012 0.000 1.054 447 T CA 1.682 63.796 62.100 0.023 0.000 1.135 447 T CB -0.339 68.479 68.868 -0.083 0.000 0.869 447 T HN 0.568 nan 8.240 nan 0.000 0.466 448 E N 0.355 120.521 120.200 -0.057 0.000 2.028 448 E HA -0.140 4.206 4.350 -0.006 0.000 0.191 448 E C 2.106 178.607 176.600 -0.165 0.000 0.988 448 E CA 1.260 57.593 56.400 -0.112 0.000 0.799 448 E CB -0.292 29.326 29.700 -0.137 0.000 0.755 448 E HN 0.667 nan 8.360 nan 0.000 0.447 449 H N 0.590 119.507 119.070 -0.255 0.000 2.261 449 H HA -0.183 4.369 4.556 -0.006 0.000 0.290 449 H C 1.945 177.144 175.328 -0.216 0.000 1.081 449 H CA 2.300 58.162 56.048 -0.310 0.000 1.196 449 H CB -0.427 29.269 29.762 -0.110 0.000 1.350 449 H HN -0.038 nan 8.280 nan 0.000 0.498 450 V N 0.501 120.428 119.914 0.021 0.000 2.794 450 V HA -0.260 3.856 4.120 -0.006 0.000 0.260 450 V C 2.391 178.427 176.094 -0.097 0.000 1.103 450 V CA 2.125 64.407 62.300 -0.030 0.000 1.125 450 V CB -0.614 31.276 31.823 0.112 0.000 0.702 450 V HN 0.526 nan 8.190 nan 0.000 0.494 451 Q N -1.138 118.592 119.800 -0.117 0.000 2.163 451 Q HA -0.066 4.270 4.340 -0.006 0.000 0.198 451 Q C 2.138 178.041 176.000 -0.162 0.000 0.954 451 Q CA 0.883 56.617 55.803 -0.115 0.000 0.851 451 Q CB 0.104 28.784 28.738 -0.097 0.000 0.928 451 Q HN 0.417 nan 8.270 nan 0.000 0.459 452 L N 0.142 121.205 121.223 -0.267 0.000 2.072 452 L HA -0.099 4.238 4.340 -0.006 0.000 0.205 452 L C 2.006 178.764 176.870 -0.186 0.000 1.079 452 L CA 1.097 55.779 54.840 -0.263 0.000 0.752 452 L CB -1.133 40.652 42.059 -0.458 0.000 0.906 452 L HN 0.315 nan 8.230 nan 0.000 0.436 453 L N -0.308 120.779 121.223 -0.226 0.000 2.563 453 L HA -0.214 4.122 4.340 -0.006 0.000 0.230 453 L C 2.387 179.193 176.870 -0.108 0.000 1.162 453 L CA 1.359 56.109 54.840 -0.151 0.000 0.812 453 L CB -0.398 41.484 42.059 -0.295 0.000 0.935 453 L HN 0.385 nan 8.230 nan 0.000 0.451 454 Q N -2.310 117.429 119.800 -0.101 0.000 2.499 454 Q HA 0.113 4.449 4.340 -0.006 0.000 0.213 454 Q C 2.290 178.256 176.000 -0.056 0.000 0.929 454 Q CA 0.784 56.548 55.803 -0.064 0.000 0.904 454 Q CB -0.541 28.166 28.738 -0.052 0.000 1.052 454 Q HN 0.260 nan 8.270 nan 0.000 0.589 455 V N 2.514 122.387 119.914 -0.069 0.000 2.527 455 V HA -0.237 3.880 4.120 -0.006 0.000 0.255 455 V C 2.269 178.322 176.094 -0.068 0.000 1.081 455 V CA 1.288 63.550 62.300 -0.063 0.000 1.092 455 V CB -0.526 31.252 31.823 -0.073 0.000 0.673 455 V HN 0.344 nan 8.190 nan 0.000 0.470 456 I N -0.016 120.499 120.570 -0.092 0.000 2.493 456 I HA -0.161 4.005 4.170 -0.006 0.000 0.254 456 I C 2.053 178.138 176.117 -0.053 0.000 1.160 456 I CA 1.582 62.815 61.300 -0.112 0.000 1.445 456 I CB -0.277 37.623 38.000 -0.167 0.000 1.086 456 I HN 0.372 nan 8.210 nan 0.000 0.433 457 K N 0.200 120.581 120.400 -0.032 0.000 2.444 457 K HA -0.000 4.316 4.320 -0.006 0.000 0.193 457 K C 1.563 178.158 176.600 -0.009 0.000 1.024 457 K CA 0.334 56.615 56.287 -0.009 0.000 1.077 457 K CB 0.295 32.794 32.500 -0.002 0.000 0.833 457 K HN 0.299 nan 8.250 nan 0.000 0.517 458 K N -0.551 119.839 120.400 -0.016 0.000 2.350 458 K HA 0.042 4.359 4.320 -0.006 0.000 0.196 458 K C 1.378 177.972 176.600 -0.009 0.000 1.084 458 K CA 1.042 57.322 56.287 -0.011 0.000 0.967 458 K CB 0.811 33.302 32.500 -0.014 0.000 0.950 458 K HN 0.097 nan 8.250 nan 0.000 0.512 459 T N -1.619 112.929 114.554 -0.011 0.000 2.985 459 T HA 0.155 4.502 4.350 -0.006 0.000 0.254 459 T C 0.435 175.135 174.700 0.001 0.000 1.021 459 T CA -0.128 61.969 62.100 -0.005 0.000 0.957 459 T CB 0.411 69.277 68.868 -0.004 0.000 1.047 459 T HN -0.101 nan 8.240 nan 0.000 0.511 460 E N 1.690 121.889 120.200 -0.002 0.000 2.334 460 E HA 0.612 4.958 4.350 -0.006 0.000 0.256 460 E C 0.248 176.850 176.600 0.003 0.000 0.958 460 E CA -0.528 55.873 56.400 0.002 0.000 0.821 460 E CB 1.760 31.459 29.700 -0.001 0.000 1.269 460 E HN 0.305 nan 8.360 nan 0.000 0.413 461 T N -2.137 112.420 114.554 0.006 0.000 2.898 461 T HA 0.299 4.645 4.350 -0.006 0.000 0.283 461 T C 0.127 174.845 174.700 0.030 0.000 1.059 461 T CA -0.810 61.298 62.100 0.014 0.000 0.958 461 T CB 0.095 68.968 68.868 0.009 0.000 1.594 461 T HN 0.374 nan 8.240 nan 0.000 0.598 462 D N 0.076 120.497 120.400 0.035 0.000 2.703 462 D HA -0.039 4.597 4.640 -0.006 0.000 0.225 462 D C 0.333 176.684 176.300 0.084 0.000 1.119 462 D CA 0.663 54.694 54.000 0.051 0.000 0.845 462 D CB 0.422 41.247 40.800 0.043 0.000 1.182 462 D HN 0.517 nan 8.370 nan 0.000 0.493 463 M N 0.780 120.445 119.600 0.108 0.000 3.200 463 M HA 0.107 4.584 4.480 -0.006 0.000 0.175 463 M C 0.429 176.813 176.300 0.139 0.000 1.847 463 M CA -0.181 55.225 55.300 0.176 0.000 1.562 463 M CB -0.207 32.532 32.600 0.232 0.000 0.969 463 M HN 0.313 nan 8.290 nan 0.000 0.588 464 S N 0.920 116.689 115.700 0.115 0.000 3.282 464 S HA -0.018 4.448 4.470 -0.006 0.000 0.856 464 S C -1.264 173.392 174.600 0.093 0.000 1.110 464 S CA -0.425 57.828 58.200 0.088 0.000 1.106 464 S CB -0.324 62.917 63.200 0.067 0.000 0.770 464 S HN 0.293 nan 8.310 nan 0.000 0.262 465 L N 3.520 124.796 121.223 0.088 0.000 2.354 465 L HA 0.527 4.863 4.340 -0.006 0.000 0.264 465 L C 0.602 177.542 176.870 0.117 0.000 1.008 465 L CA -0.476 54.427 54.840 0.105 0.000 0.819 465 L CB 1.151 43.289 42.059 0.132 0.000 1.339 465 L HN 0.863 nan 8.230 nan 0.000 0.420 466 H N 4.583 123.666 119.070 0.020 0.000 3.193 466 H HA -0.054 4.498 4.556 -0.006 0.000 0.306 466 H C -1.669 173.654 175.328 -0.009 0.000 0.960 466 H CA -0.424 55.619 56.048 -0.008 0.000 1.375 466 H CB 0.973 30.695 29.762 -0.068 0.000 1.321 466 H HN 0.354 nan 8.280 nan 0.000 0.578 467 P HA -0.187 nan 4.420 nan 0.000 0.222 467 P C 1.706 179.105 177.300 0.166 0.000 1.142 467 P CA 0.654 63.791 63.100 0.061 0.000 0.788 467 P CB 0.202 31.870 31.700 -0.053 0.000 0.767 468 L N -1.090 120.379 121.223 0.410 0.000 2.179 468 L HA -0.006 4.330 4.340 -0.006 0.000 0.208 468 L C 2.309 179.160 176.870 -0.033 0.000 1.096 468 L CA 1.460 56.359 54.840 0.099 0.000 0.779 468 L CB -1.040 40.955 42.059 -0.107 0.000 0.922 468 L HN -0.176 nan 8.230 nan 0.000 0.443 469 L N -1.455 119.777 121.223 0.014 0.000 2.162 469 L HA -0.079 4.258 4.340 -0.006 0.000 0.205 469 L C 2.551 179.501 176.870 0.134 0.000 1.086 469 L CA 0.706 55.547 54.840 0.002 0.000 0.778 469 L CB -0.675 41.455 42.059 0.117 0.000 0.928 469 L HN 0.292 nan 8.230 nan 0.000 0.446 470 Q N 0.183 120.074 119.800 0.152 0.000 2.077 470 Q HA -0.301 4.036 4.340 -0.006 0.000 0.206 470 Q C 2.184 178.231 176.000 0.080 0.000 0.989 470 Q CA 2.083 57.967 55.803 0.136 0.000 0.853 470 Q CB -0.079 28.714 28.738 0.092 0.000 0.907 470 Q HN 0.484 nan 8.270 nan 0.000 0.418 471 E N 0.342 120.558 120.200 0.026 0.000 2.072 471 E HA -0.159 4.187 4.350 -0.006 0.000 0.191 471 E C 1.946 178.501 176.600 -0.075 0.000 0.985 471 E CA 0.514 56.903 56.400 -0.019 0.000 0.801 471 E CB -0.041 29.644 29.700 -0.025 0.000 0.750 471 E HN 0.328 nan 8.360 nan 0.000 0.452 472 I N 0.097 120.591 120.570 -0.127 0.000 2.394 472 I HA -0.246 3.920 4.170 -0.006 0.000 0.251 472 I C 1.129 177.091 176.117 -0.257 0.000 1.136 472 I CA 0.943 62.103 61.300 -0.233 0.000 1.425 472 I CB 0.121 37.913 38.000 -0.347 0.000 1.079 472 I HN 0.176 nan 8.210 nan 0.000 0.425 473 Y N -0.059 120.231 120.300 -0.017 0.000 2.457 473 Y HA 0.179 4.726 4.550 -0.005 0.000 0.263 473 Y C 0.980 176.824 175.900 -0.093 0.000 1.164 473 Y CA -0.263 57.805 58.100 -0.053 0.000 1.274 473 Y CB -0.194 38.284 38.460 0.029 0.000 1.097 473 Y HN -0.192 nan 8.280 nan 0.000 0.523 474 K N 1.751 122.167 120.400 0.027 0.000 2.383 474 K HA -0.034 4.283 4.320 -0.006 0.000 0.286 474 K C -0.091 176.480 176.600 -0.048 0.000 1.051 474 K CA 0.544 56.831 56.287 -0.000 0.000 0.974 474 K CB 0.092 32.587 32.500 -0.008 0.000 0.968 474 K HN 0.368 nan 8.250 nan 0.000 0.475 475 D N 1.473 121.862 120.400 -0.018 0.000 3.039 475 D HA -0.261 4.375 4.640 -0.006 0.000 0.222 475 D C -0.133 176.137 176.300 -0.050 0.000 1.179 475 D CA 0.619 54.611 54.000 -0.012 0.000 0.880 475 D CB -1.068 39.737 40.800 0.009 0.000 1.115 475 D HN 0.348 nan 8.370 nan 0.000 0.416 476 L N 2.058 123.204 121.223 -0.128 0.000 2.369 476 L HA 0.117 4.453 4.340 -0.006 0.000 0.279 476 L C 0.824 177.614 176.870 -0.133 0.000 1.108 476 L CA -0.404 54.255 54.840 -0.302 0.000 0.852 476 L CB -0.030 41.806 42.059 -0.371 0.000 1.169 476 L HN 0.008 nan 8.230 nan 0.000 0.452 477 Y N 0.000 120.374 120.300 0.124 0.000 2.660 477 Y HA 0.000 4.546 4.550 -0.007 0.000 0.201 477 Y CA 0.000 58.145 58.100 0.075 0.000 1.940 477 Y CB 0.000 38.506 38.460 0.077 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758