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 2g0g_1_B DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDKIKFKH ITPLQEQSKE VAIRIFQGCQ FRSVEAVQEI TEYAKSIPGF DATA SEQUENCE VNLDLNDQVT LLKYGVHEII YTMLASLMNK DGVLISEGQG FMTREFLKSL DATA SEQUENCE RKPFGDFMEP KFEFAVKFNA LELDDSDLAI FIAVIILSGD RPGLLNVKPI DATA SEQUENCE EDIQDNLLQA LELQLKLNHP ESSQLFAKLL QKMTDLRQIV TEHVQLLQVI DATA SEQUENCE 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 0.000 176.595 176.600 -0.009 0.000 1.382 207 E CA 0.000 56.396 56.400 -0.007 0.000 0.976 207 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 208 S N 1.189 116.882 115.700 -0.011 0.000 2.368 208 S HA -0.106 4.373 4.470 0.014 0.000 0.224 208 S C 1.671 176.265 174.600 -0.010 0.000 1.029 208 S CA 1.985 60.176 58.200 -0.014 0.000 0.988 208 S CB -0.036 63.154 63.200 -0.017 0.000 0.838 208 S HN 0.517 nan 8.310 nan 0.000 0.462 209 A N 1.336 124.152 122.820 -0.007 0.000 1.930 209 A HA -0.056 4.273 4.320 0.014 0.000 0.217 209 A C 1.856 179.441 177.584 0.001 0.000 1.175 209 A CA 1.697 53.732 52.037 -0.003 0.000 0.627 209 A CB -0.771 18.228 19.000 -0.002 0.000 0.815 209 A HN 0.538 nan 8.150 nan 0.000 0.443 210 D N 0.402 120.802 120.400 0.000 0.000 2.092 210 D HA -0.149 4.499 4.640 0.014 0.000 0.193 210 D C 1.964 178.269 176.300 0.008 0.000 0.994 210 D CA 1.216 55.218 54.000 0.002 0.000 0.828 210 D CB -0.457 40.342 40.800 -0.001 0.000 0.963 210 D HN 0.449 nan 8.370 nan 0.000 0.450 211 L N 0.496 121.722 121.223 0.005 0.000 2.042 211 L HA -0.172 4.176 4.340 0.014 0.000 0.210 211 L C 2.533 179.414 176.870 0.018 0.000 1.076 211 L CA 1.035 55.881 54.840 0.009 0.000 0.749 211 L CB -0.305 41.751 42.059 -0.005 0.000 0.893 211 L HN -0.049 nan 8.230 nan 0.000 0.432 212 R N 0.137 120.643 120.500 0.009 0.000 2.092 212 R HA -0.045 4.304 4.340 0.014 0.000 0.231 212 R C 2.267 178.586 176.300 0.032 0.000 1.119 212 R CA 1.359 57.466 56.100 0.012 0.000 0.970 212 R CB -0.991 29.308 30.300 -0.001 0.000 0.864 212 R HN 0.361 nan 8.270 nan 0.000 0.440 213 A N 1.059 123.900 122.820 0.034 0.000 1.969 213 A HA -0.096 4.232 4.320 0.014 0.000 0.218 213 A C 2.128 179.764 177.584 0.087 0.000 1.169 213 A CA 0.920 52.988 52.037 0.052 0.000 0.635 213 A CB -0.373 18.645 19.000 0.030 0.000 0.810 213 A HN 0.225 nan 8.150 nan 0.000 0.445 214 L N -0.424 120.843 121.223 0.073 0.000 2.156 214 L HA 0.070 4.418 4.340 0.014 0.000 0.208 214 L C 2.477 179.441 176.870 0.157 0.000 1.095 214 L CA 1.977 56.880 54.840 0.106 0.000 0.770 214 L CB -0.747 41.352 42.059 0.068 0.000 0.914 214 L HN 0.291 nan 8.230 nan 0.000 0.439 215 A N -0.222 122.667 122.820 0.115 0.000 1.873 215 A HA -0.236 4.093 4.320 0.014 0.000 0.215 215 A C 2.456 180.130 177.584 0.150 0.000 1.186 215 A CA 1.839 53.945 52.037 0.116 0.000 0.616 215 A CB -0.631 18.405 19.000 0.062 0.000 0.823 215 A HN 0.503 nan 8.150 nan 0.000 0.442 216 K N -1.096 119.382 120.400 0.129 0.000 2.063 216 K HA -0.274 4.055 4.320 0.014 0.000 0.208 216 K C 2.008 178.740 176.600 0.220 0.000 1.048 216 K CA 1.946 58.325 56.287 0.154 0.000 0.928 216 K CB -0.341 32.224 32.500 0.109 0.000 0.713 216 K HN 0.702 nan 8.250 nan 0.000 0.442 217 H N 0.452 119.592 119.070 0.116 0.000 2.321 217 H HA -0.068 4.498 4.556 0.015 0.000 0.300 217 H C 1.875 177.285 175.328 0.135 0.000 1.087 217 H CA 2.042 58.153 56.048 0.104 0.000 1.319 217 H CB -0.172 29.628 29.762 0.064 0.000 1.379 217 H HN 0.145 nan 8.280 nan 0.000 0.501 218 L N -0.683 120.615 121.223 0.124 0.000 2.042 218 L HA -0.212 4.136 4.340 0.014 0.000 0.210 218 L C 2.310 179.317 176.870 0.229 0.000 1.076 218 L CA 1.649 56.574 54.840 0.141 0.000 0.749 218 L CB -0.638 41.559 42.059 0.230 0.000 0.893 218 L HN 0.384 nan 8.230 nan 0.000 0.432 219 Y N 0.933 121.289 120.300 0.093 0.000 2.224 219 Y HA -0.272 4.289 4.550 0.017 0.000 0.289 219 Y C 2.210 178.203 175.900 0.154 0.000 1.146 219 Y CA 1.723 59.878 58.100 0.092 0.000 1.182 219 Y CB -0.152 38.331 38.460 0.038 0.000 0.983 219 Y HN 0.216 nan 8.280 nan 0.000 0.524 220 D N -0.694 119.742 120.400 0.061 0.000 2.149 220 D HA -0.123 4.525 4.640 0.014 0.000 0.201 220 D C 2.313 178.574 176.300 -0.065 0.000 0.972 220 D CA 1.484 55.457 54.000 -0.045 0.000 0.835 220 D CB -0.196 40.624 40.800 0.033 0.000 0.966 220 D HN 0.353 nan 8.370 nan 0.000 0.476 221 S N 0.172 115.839 115.700 -0.056 0.000 2.368 221 S HA -0.200 4.279 4.470 0.014 0.000 0.225 221 S C 1.890 176.590 174.600 0.166 0.000 1.030 221 S CA 0.722 58.920 58.200 -0.003 0.000 0.999 221 S CB -0.498 62.661 63.200 -0.068 0.000 0.844 221 S HN 0.391 nan 8.310 nan 0.000 0.459 222 Y N 1.966 122.356 120.300 0.149 0.000 2.224 222 Y HA -0.022 4.540 4.550 0.020 0.000 0.289 222 Y C 1.885 177.772 175.900 -0.022 0.000 1.146 222 Y CA 1.069 59.229 58.100 0.099 0.000 1.182 222 Y CB -0.308 38.169 38.460 0.028 0.000 0.983 222 Y HN 0.159 nan 8.280 nan 0.000 0.524 223 I N 0.317 120.869 120.570 -0.029 0.000 2.394 223 I HA -0.279 3.899 4.170 0.014 0.000 0.251 223 I C 2.056 178.091 176.117 -0.136 0.000 1.136 223 I CA 1.485 62.698 61.300 -0.144 0.000 1.425 223 I CB -0.373 37.476 38.000 -0.252 0.000 1.079 223 I HN 0.284 nan 8.210 nan 0.000 0.425 224 K N 0.256 120.580 120.400 -0.126 0.000 2.155 224 K HA -0.051 4.278 4.320 0.014 0.000 0.203 224 K C 2.111 178.576 176.600 -0.226 0.000 1.052 224 K CA 1.315 57.521 56.287 -0.136 0.000 0.948 224 K CB -0.000 32.437 32.500 -0.104 0.000 0.728 224 K HN 0.204 nan 8.250 nan 0.000 0.448 225 S N 0.211 115.688 115.700 -0.371 0.000 2.458 225 S HA 0.091 4.569 4.470 0.014 0.000 0.223 225 S C 0.102 174.164 174.600 -0.897 0.000 1.019 225 S CA 0.409 58.186 58.200 -0.704 0.000 0.937 225 S CB 0.116 62.745 63.200 -0.951 0.000 0.788 225 S HN 0.066 nan 8.310 nan 0.000 0.511 226 F N 1.467 121.227 119.950 -0.317 0.000 2.445 226 F HA 0.438 4.973 4.527 0.013 0.000 0.348 226 F C -2.155 173.492 175.800 -0.255 0.000 1.125 226 F CA -2.473 55.319 58.000 -0.347 0.000 0.983 226 F CB 1.271 39.916 39.000 -0.590 0.000 1.198 226 F HN -0.115 nan 8.300 nan 0.000 0.436 227 P HA -0.070 nan 4.420 nan 0.000 0.217 227 P C 0.169 177.467 177.300 -0.004 0.000 1.154 227 P CA 0.716 63.802 63.100 -0.023 0.000 0.841 227 P CB 0.546 32.236 31.700 -0.017 0.000 0.788 228 L N 1.744 122.970 121.223 0.005 0.000 2.282 228 L HA 0.290 4.638 4.340 0.014 0.000 0.287 228 L C 0.272 177.139 176.870 -0.006 0.000 1.075 228 L CA -0.447 54.400 54.840 0.012 0.000 0.839 228 L CB -0.508 41.563 42.059 0.020 0.000 1.219 228 L HN -0.026 nan 8.230 nan 0.000 0.434 229 T N 0.578 115.142 114.554 0.016 0.000 2.847 229 T HA 0.245 4.603 4.350 0.014 0.000 0.279 229 T C 1.117 175.864 174.700 0.078 0.000 0.984 229 T CA -0.370 61.759 62.100 0.047 0.000 0.988 229 T CB 1.020 69.952 68.868 0.107 0.000 1.040 229 T HN 0.645 nan 8.240 nan 0.000 0.528 230 K N 0.429 120.904 120.400 0.124 0.000 2.009 230 K HA -0.140 4.188 4.320 0.014 0.000 0.210 230 K C 2.510 179.168 176.600 0.096 0.000 1.049 230 K CA 1.484 57.837 56.287 0.110 0.000 0.929 230 K CB -0.950 31.626 32.500 0.127 0.000 0.714 230 K HN 0.748 nan 8.250 nan 0.000 0.440 231 A N 1.318 124.203 122.820 0.109 0.000 1.940 231 A HA -0.225 4.103 4.320 0.014 0.000 0.219 231 A C 1.950 179.577 177.584 0.072 0.000 1.176 231 A CA 1.906 53.996 52.037 0.087 0.000 0.631 231 A CB -0.386 18.673 19.000 0.098 0.000 0.814 231 A HN 0.348 nan 8.150 nan 0.000 0.446 232 K N -0.556 119.888 120.400 0.073 0.000 2.001 232 K HA 0.001 4.329 4.320 0.014 0.000 0.208 232 K C 2.387 179.022 176.600 0.058 0.000 1.048 232 K CA 1.078 57.400 56.287 0.059 0.000 0.932 232 K CB -0.349 32.184 32.500 0.055 0.000 0.715 232 K HN 0.420 nan 8.250 nan 0.000 0.437 233 A N 1.706 124.565 122.820 0.064 0.000 1.908 233 A HA -0.190 4.139 4.320 0.014 0.000 0.218 233 A C 2.006 179.632 177.584 0.069 0.000 1.181 233 A CA 1.459 53.539 52.037 0.071 0.000 0.627 233 A CB -0.342 18.702 19.000 0.074 0.000 0.818 233 A HN 0.120 nan 8.150 nan 0.000 0.445 234 R N -0.218 120.319 120.500 0.063 0.000 2.092 234 R HA 0.029 4.377 4.340 0.014 0.000 0.231 234 R C 2.371 178.694 176.300 0.037 0.000 1.119 234 R CA 1.353 57.485 56.100 0.053 0.000 0.970 234 R CB -1.574 28.756 30.300 0.049 0.000 0.864 234 R HN 0.524 nan 8.270 nan 0.000 0.440 235 A N 1.256 124.098 122.820 0.036 0.000 1.908 235 A HA -0.125 4.203 4.320 0.014 0.000 0.218 235 A C 2.340 179.934 177.584 0.017 0.000 1.181 235 A CA 1.358 53.410 52.037 0.025 0.000 0.627 235 A CB -0.532 18.486 19.000 0.030 0.000 0.818 235 A HN 0.205 nan 8.150 nan 0.000 0.445 236 I N -0.527 120.059 120.570 0.027 0.000 2.202 236 I HA -0.226 3.952 4.170 0.014 0.000 0.242 236 I C 2.297 178.405 176.117 -0.014 0.000 1.091 236 I CA 1.013 62.324 61.300 0.018 0.000 1.368 236 I CB -0.310 37.718 38.000 0.047 0.000 1.058 236 I HN 0.271 nan 8.210 nan 0.000 0.410 237 L N 0.052 121.277 121.223 0.003 0.000 2.127 237 L HA -0.194 4.155 4.340 0.014 0.000 0.211 237 L C 2.128 178.959 176.870 -0.065 0.000 1.089 237 L CA 1.183 56.002 54.840 -0.035 0.000 0.757 237 L CB -0.904 41.183 42.059 0.047 0.000 0.899 237 L HN 0.347 nan 8.230 nan 0.000 0.434 238 T N -1.442 113.093 114.554 -0.032 0.000 3.203 238 T HA 0.261 4.619 4.350 0.014 0.000 0.183 238 T C 1.002 175.676 174.700 -0.044 0.000 0.730 238 T CA 0.538 62.617 62.100 -0.034 0.000 2.473 238 T CB -0.128 68.733 68.868 -0.012 0.000 2.163 238 T HN 0.291 nan 8.240 nan 0.000 0.381 239 G N 0.734 109.518 108.800 -0.026 0.000 5.569 239 G HA2 0.341 4.310 3.960 0.014 0.000 0.192 239 G HA3 0.341 4.310 3.960 0.014 0.000 0.192 239 G C -0.444 174.449 174.900 -0.012 0.000 0.708 239 G CA -0.567 44.518 45.100 -0.025 0.000 0.628 239 G HN 0.333 nan 8.290 nan 0.000 0.345 240 K N 1.400 121.797 120.400 -0.004 0.000 2.451 240 K HA 0.390 4.718 4.320 0.014 0.000 0.280 240 K C 1.098 177.701 176.600 0.005 0.000 1.020 240 K CA 0.684 56.974 56.287 0.004 0.000 1.008 240 K CB 0.440 32.947 32.500 0.011 0.000 0.917 240 K HN 0.375 nan 8.250 nan 0.000 0.478 241 T N 3.333 117.890 114.554 0.006 0.000 3.151 241 T HA -0.201 4.157 4.350 0.014 0.000 0.438 241 T C -0.347 174.357 174.700 0.006 0.000 0.772 241 T CA 0.909 63.013 62.100 0.007 0.000 2.200 241 T CB -1.852 67.023 68.868 0.011 0.000 1.653 241 T HN 0.806 nan 8.240 nan 0.000 0.581 242 T N 1.806 116.360 114.554 0.001 0.000 2.751 242 T HA 0.449 4.807 4.350 0.014 0.000 0.279 242 T C 0.665 175.368 174.700 0.005 0.000 0.941 242 T CA 0.187 62.285 62.100 -0.002 0.000 1.192 242 T CB 0.547 69.409 68.868 -0.011 0.000 0.883 242 T HN 0.743 nan 8.240 nan 0.000 0.534 243 D N 2.579 122.986 120.400 0.011 0.000 2.151 243 D HA -0.009 4.639 4.640 0.014 0.000 0.260 243 D C 0.775 177.092 176.300 0.027 0.000 1.358 243 D CA -0.388 53.622 54.000 0.018 0.000 1.309 243 D CB -0.396 40.415 40.800 0.018 0.000 2.149 243 D HN 0.593 nan 8.370 nan 0.000 0.379 244 K N 1.601 122.019 120.400 0.031 0.000 3.077 244 K HA 0.339 4.667 4.320 0.014 0.000 0.269 244 K C -0.220 176.410 176.600 0.050 0.000 0.973 244 K CA -0.185 56.127 56.287 0.042 0.000 1.162 244 K CB -0.185 32.340 32.500 0.042 0.000 1.079 244 K HN -0.078 nan 8.250 nan 0.000 0.456 245 S N 3.727 119.453 115.700 0.043 0.000 2.593 245 S HA 0.019 4.497 4.470 0.014 0.000 0.300 245 S C -1.662 172.984 174.600 0.077 0.000 1.267 245 S CA -0.875 57.348 58.200 0.038 0.000 1.065 245 S CB 0.045 63.257 63.200 0.019 0.000 0.807 245 S HN 0.452 nan 8.310 nan 0.000 0.499 246 P HA 0.153 nan 4.420 nan 0.000 0.271 246 P C -0.464 176.939 177.300 0.172 0.000 1.218 246 P CA -0.504 62.684 63.100 0.147 0.000 0.780 246 P CB 0.350 32.147 31.700 0.162 0.000 0.901 247 F N 3.224 123.239 119.950 0.109 0.000 2.506 247 F HA 0.143 4.678 4.527 0.014 0.000 0.371 247 F C 0.211 176.114 175.800 0.171 0.000 1.078 247 F CA -0.207 57.860 58.000 0.111 0.000 1.195 247 F CB 0.416 39.464 39.000 0.079 0.000 1.099 247 F HN 0.063 nan 8.300 nan 0.000 0.548 248 V N 9.107 128.701 119.914 -0.533 0.000 2.385 248 V HA 0.370 4.499 4.120 0.014 0.000 0.269 248 V C -0.187 175.754 176.094 -0.256 0.000 1.043 248 V CA -0.522 61.681 62.300 -0.162 0.000 0.906 248 V CB 0.280 32.128 31.823 0.041 0.000 0.995 248 V HN 0.639 nan 8.190 nan 0.000 0.467 249 I N 8.598 129.156 120.570 -0.020 0.000 2.304 249 I HA 0.322 4.500 4.170 0.014 0.000 0.291 249 I C 0.220 176.311 176.117 -0.044 0.000 1.018 249 I CA -0.253 60.997 61.300 -0.084 0.000 1.260 249 I CB 0.856 38.883 38.000 0.046 0.000 1.390 249 I HN 0.912 nan 8.210 nan 0.000 0.475 250 Y N 3.826 123.995 120.300 -0.218 0.000 2.563 250 Y HA 0.391 4.948 4.550 0.013 0.000 0.250 250 Y C -0.021 175.703 175.900 -0.292 0.000 1.126 250 Y CA -0.753 57.264 58.100 -0.138 0.000 1.231 250 Y CB 0.207 38.630 38.460 -0.061 0.000 1.288 250 Y HN 0.518 nan 8.280 nan 0.000 0.537 251 D N -1.161 118.617 120.400 -1.037 0.000 2.970 251 D HA 0.077 4.725 4.640 0.014 0.000 0.344 251 D C 0.263 175.857 176.300 -1.175 0.000 1.365 251 D CA -0.507 52.908 54.000 -0.976 0.000 0.910 251 D CB 0.908 41.449 40.800 -0.433 0.000 1.445 251 D HN 0.040 nan 8.370 nan 0.000 0.532 252 M N 0.759 120.034 119.600 -0.541 0.000 2.200 252 M HA 0.023 4.512 4.480 0.014 0.000 0.265 252 M C 1.676 177.833 176.300 -0.237 0.000 1.066 252 M CA 1.384 56.526 55.300 -0.263 0.000 1.127 252 M CB -0.673 31.907 32.600 -0.034 0.000 1.379 252 M HN 0.503 nan 8.290 nan 0.000 0.420 253 N N -0.728 117.825 118.700 -0.245 0.000 2.142 253 N HA -0.127 4.621 4.740 0.014 0.000 0.186 253 N C 1.453 176.846 175.510 -0.196 0.000 1.023 253 N CA 1.808 54.752 53.050 -0.176 0.000 0.852 253 N CB -0.004 38.403 38.487 -0.134 0.000 0.998 253 N HN 0.496 nan 8.380 nan 0.000 0.424 254 S N 0.268 115.761 115.700 -0.345 0.000 2.489 254 S HA -0.047 4.431 4.470 0.014 0.000 0.228 254 S C 2.025 176.589 174.600 -0.061 0.000 0.995 254 S CA 0.099 58.163 58.200 -0.226 0.000 0.934 254 S CB -0.175 62.684 63.200 -0.568 0.000 0.771 254 S HN 0.321 nan 8.310 nan 0.000 0.522 255 L N 0.744 121.845 121.223 -0.203 0.000 2.095 255 L HA 0.147 4.496 4.340 0.014 0.000 0.204 255 L C 2.350 179.195 176.870 -0.043 0.000 1.080 255 L CA 1.453 56.249 54.840 -0.074 0.000 0.759 255 L CB -0.514 41.497 42.059 -0.080 0.000 0.914 255 L HN 0.145 nan 8.230 nan 0.000 0.439 256 M N -0.952 118.602 119.600 -0.076 0.000 2.117 256 M HA -0.192 4.297 4.480 0.014 0.000 0.262 256 M C 2.284 178.514 176.300 -0.118 0.000 1.065 256 M CA 1.656 56.909 55.300 -0.079 0.000 1.114 256 M CB -1.233 31.322 32.600 -0.075 0.000 1.361 256 M HN 0.415 nan 8.290 nan 0.000 0.408 257 M N -0.002 119.528 119.600 -0.116 0.000 2.229 257 M HA -0.071 4.417 4.480 0.014 0.000 0.264 257 M C 1.875 177.984 176.300 -0.319 0.000 1.063 257 M CA 1.504 56.703 55.300 -0.169 0.000 1.114 257 M CB -0.935 31.628 32.600 -0.062 0.000 1.387 257 M HN 0.321 nan 8.290 nan 0.000 0.420 258 G N -1.073 107.578 108.800 -0.250 0.000 2.453 258 G HA2 -0.178 3.790 3.960 0.014 0.000 0.215 258 G HA3 -0.178 3.790 3.960 0.014 0.000 0.215 258 G C 1.278 176.044 174.900 -0.224 0.000 1.147 258 G CA 0.483 45.325 45.100 -0.430 0.000 0.802 258 G HN 0.470 nan 8.290 nan 0.000 0.535 259 E N 0.856 120.983 120.200 -0.121 0.000 2.209 259 E HA -0.099 4.260 4.350 0.014 0.000 0.196 259 E C 0.363 176.911 176.600 -0.087 0.000 0.993 259 E CA 0.983 57.339 56.400 -0.073 0.000 0.819 259 E CB -0.069 29.599 29.700 -0.052 0.000 0.745 259 E HN 0.376 nan 8.360 nan 0.000 0.477 260 D N -0.727 119.574 120.400 -0.164 0.000 3.071 260 D HA 0.210 4.858 4.640 0.014 0.000 0.259 260 D C 0.016 176.196 176.300 -0.200 0.000 1.331 260 D CA 0.042 53.934 54.000 -0.181 0.000 0.861 260 D CB 0.487 41.037 40.800 -0.417 0.000 1.059 260 D HN -0.025 nan 8.370 nan 0.000 0.486 261 K N 0.347 120.662 120.400 -0.143 0.000 2.614 261 K HA 0.169 4.497 4.320 0.014 0.000 0.192 261 K C 0.371 176.927 176.600 -0.073 0.000 1.398 261 K CA 0.212 56.414 56.287 -0.142 0.000 1.074 261 K CB 1.081 33.358 32.500 -0.372 0.000 1.182 261 K HN 0.204 nan 8.250 nan 0.000 0.604 262 I N -3.000 117.548 120.570 -0.036 0.000 4.050 262 I HA 0.310 4.488 4.170 0.014 0.000 0.328 262 I C 0.596 176.720 176.117 0.012 0.000 1.439 262 I CA -0.392 60.910 61.300 0.003 0.000 1.099 262 I CB 0.649 38.660 38.000 0.019 0.000 1.469 262 I HN -0.111 nan 8.210 nan 0.000 0.572 263 K N -0.000 120.415 120.400 0.025 0.000 2.614 263 K HA 0.142 4.470 4.320 0.014 0.000 0.183 263 K C 0.975 177.614 176.600 0.065 0.000 1.792 263 K CA -0.020 56.286 56.287 0.032 0.000 1.211 263 K CB 0.185 32.696 32.500 0.018 0.000 1.735 263 K HN 0.084 nan 8.250 nan 0.000 0.587 264 F N 4.086 123.974 119.950 -0.103 0.000 2.269 264 F HA -0.118 4.417 4.527 0.013 0.000 0.301 264 F C 1.768 177.458 175.800 -0.184 0.000 1.082 264 F CA 1.942 59.867 58.000 -0.125 0.000 1.360 264 F CB 0.071 38.998 39.000 -0.122 0.000 1.041 264 F HN 0.075 nan 8.300 nan 0.000 0.512 265 K N -0.821 119.507 120.400 -0.119 0.000 1.970 265 K HA -0.174 4.155 4.320 0.014 0.000 0.225 265 K C -0.117 176.105 176.600 -0.630 0.000 1.045 265 K CA 1.899 58.006 56.287 -0.301 0.000 1.002 265 K CB -0.613 31.834 32.500 -0.088 0.000 0.743 265 K HN 0.169 nan 8.250 nan 0.000 0.445 266 H N 0.735 119.777 119.070 -0.046 0.000 3.059 266 H HA 0.126 4.688 4.556 0.010 0.000 0.302 266 H C -0.049 175.263 175.328 -0.028 0.000 1.264 266 H CA -0.508 55.511 56.048 -0.048 0.000 1.615 266 H CB 0.978 30.716 29.762 -0.041 0.000 1.795 266 H HN 0.518 nan 8.280 nan 0.000 0.556 267 I N 0.206 120.810 120.570 0.056 0.000 3.287 267 I HA -0.255 3.923 4.170 0.014 0.000 0.211 267 I C -0.906 175.222 176.117 0.019 0.000 0.926 267 I CA 1.212 62.531 61.300 0.031 0.000 2.389 267 I CB -2.885 35.130 38.000 0.026 0.000 0.912 267 I HN 0.276 nan 8.210 nan 0.000 0.475 268 T N 4.108 118.676 114.554 0.023 0.000 3.253 268 T HA 0.583 4.941 4.350 0.014 0.000 0.391 268 T C -1.869 172.817 174.700 -0.024 0.000 1.527 268 T CA -0.710 61.394 62.100 0.006 0.000 1.268 268 T CB 1.738 70.630 68.868 0.040 0.000 1.126 268 T HN 0.468 nan 8.240 nan 0.000 0.620 269 P HA 0.550 nan 4.420 nan 0.000 0.346 269 P C 0.063 177.198 177.300 -0.275 0.000 1.263 269 P CA -0.660 62.374 63.100 -0.110 0.000 0.777 269 P CB 1.219 32.864 31.700 -0.092 0.000 1.541 270 L N -2.391 118.652 121.223 -0.300 0.000 2.728 270 L HA 0.410 4.759 4.340 0.014 0.000 0.238 270 L C 0.310 176.907 176.870 -0.456 0.000 1.143 270 L CA 0.658 55.136 54.840 -0.605 0.000 0.937 270 L CB -0.526 41.422 42.059 -0.185 0.000 1.225 270 L HN 0.337 nan 8.230 nan 0.000 0.507 271 Q N -0.777 118.863 119.800 -0.267 0.000 2.852 271 Q HA 0.193 4.541 4.340 0.014 0.000 0.250 271 Q C -1.027 174.918 176.000 -0.093 0.000 0.988 271 Q CA -0.313 55.399 55.803 -0.153 0.000 0.905 271 Q CB 1.060 29.752 28.738 -0.078 0.000 1.896 271 Q HN 0.001 nan 8.270 nan 0.000 0.464 272 E N 1.295 121.455 120.200 -0.067 0.000 3.570 272 E HA 0.140 4.498 4.350 0.014 0.000 0.298 272 E C -0.123 176.459 176.600 -0.029 0.000 1.489 272 E CA -0.305 56.072 56.400 -0.040 0.000 1.457 272 E CB 0.274 29.956 29.700 -0.030 0.000 1.247 272 E HN 0.714 nan 8.360 nan 0.000 0.778 273 Q N -0.230 119.558 119.800 -0.020 0.000 3.036 273 Q HA 0.139 4.487 4.340 0.014 0.000 0.195 273 Q C -0.725 175.265 176.000 -0.017 0.000 1.139 273 Q CA 0.307 56.099 55.803 -0.018 0.000 0.544 273 Q CB 0.677 29.406 28.738 -0.014 0.000 4.824 273 Q HN 0.627 nan 8.270 nan 0.000 0.325 274 S N 0.300 115.991 115.700 -0.015 0.000 3.667 274 S HA -0.188 4.291 4.470 0.014 0.000 0.405 274 S C -0.655 173.935 174.600 -0.017 0.000 0.913 274 S CA 1.350 59.542 58.200 -0.014 0.000 1.288 274 S CB -1.157 62.037 63.200 -0.011 0.000 0.905 274 S HN 0.586 nan 8.310 nan 0.000 0.550 275 K N -0.043 120.345 120.400 -0.020 0.000 2.685 275 K HA 0.457 4.785 4.320 0.014 0.000 0.290 275 K C -1.136 175.443 176.600 -0.034 0.000 1.018 275 K CA -0.228 56.042 56.287 -0.028 0.000 0.860 275 K CB 1.079 33.560 32.500 -0.032 0.000 1.498 275 K HN 0.483 nan 8.250 nan 0.000 0.390 276 E N 1.512 121.683 120.200 -0.049 0.000 2.324 276 E HA 0.097 4.456 4.350 0.014 0.000 0.271 276 E C 0.346 176.893 176.600 -0.090 0.000 1.028 276 E CA -0.149 56.215 56.400 -0.060 0.000 0.890 276 E CB 0.886 30.545 29.700 -0.067 0.000 1.004 276 E HN 0.378 nan 8.360 nan 0.000 0.431 277 V N 4.928 124.809 119.914 -0.054 0.000 2.392 277 V HA -0.313 3.815 4.120 0.014 0.000 0.249 277 V C 2.102 178.131 176.094 -0.108 0.000 1.059 277 V CA 2.328 64.607 62.300 -0.035 0.000 1.051 277 V CB -0.747 31.102 31.823 0.044 0.000 0.658 277 V HN 0.846 nan 8.190 nan 0.000 0.455 278 A N -0.427 122.274 122.820 -0.198 0.000 1.969 278 A HA -0.129 4.199 4.320 0.014 0.000 0.218 278 A C 2.161 179.257 177.584 -0.812 0.000 1.169 278 A CA 1.665 53.459 52.037 -0.405 0.000 0.635 278 A CB -0.450 18.351 19.000 -0.332 0.000 0.810 278 A HN 0.526 nan 8.150 nan 0.000 0.445 279 I N -1.327 118.833 120.570 -0.682 0.000 2.353 279 I HA -0.189 3.989 4.170 0.014 0.000 0.248 279 I C 2.745 178.731 176.117 -0.218 0.000 1.119 279 I CA 0.991 61.945 61.300 -0.576 0.000 1.417 279 I CB -0.227 37.575 38.000 -0.331 0.000 1.078 279 I HN 0.257 nan 8.210 nan 0.000 0.421 280 R N 0.435 120.852 120.500 -0.139 0.000 2.075 280 R HA -0.116 4.233 4.340 0.014 0.000 0.232 280 R C 2.272 178.571 176.300 -0.001 0.000 1.126 280 R CA 1.181 57.255 56.100 -0.043 0.000 0.963 280 R CB -0.145 30.136 30.300 -0.031 0.000 0.858 280 R HN 0.201 nan 8.270 nan 0.000 0.435 281 I N 0.187 120.753 120.570 -0.008 0.000 2.151 281 I HA -0.309 3.869 4.170 0.014 0.000 0.243 281 I C 2.177 178.348 176.117 0.090 0.000 1.080 281 I CA 1.524 62.855 61.300 0.051 0.000 1.339 281 I CB -0.982 37.047 38.000 0.047 0.000 1.039 281 I HN 0.112 nan 8.210 nan 0.000 0.409 282 F N 1.546 121.419 119.950 -0.129 0.000 2.216 282 F HA -0.219 4.318 4.527 0.016 0.000 0.300 282 F C 2.651 178.448 175.800 -0.005 0.000 1.085 282 F CA 1.487 59.417 58.000 -0.117 0.000 1.326 282 F CB -0.140 38.705 39.000 -0.259 0.000 1.027 282 F HN 0.128 nan 8.300 nan 0.000 0.497 283 Q N -0.398 119.501 119.800 0.164 0.000 2.123 283 Q HA -0.063 4.285 4.340 0.014 0.000 0.199 283 Q C 2.523 178.590 176.000 0.112 0.000 0.966 283 Q CA 1.155 57.045 55.803 0.146 0.000 0.845 283 Q CB -0.650 28.167 28.738 0.132 0.000 0.907 283 Q HN 0.550 nan 8.270 nan 0.000 0.439 284 G N -0.064 108.784 108.800 0.081 0.000 2.432 284 G HA2 -0.238 3.730 3.960 0.014 0.000 0.219 284 G HA3 -0.238 3.730 3.960 0.014 0.000 0.219 284 G C 1.366 176.354 174.900 0.147 0.000 1.135 284 G CA 0.870 46.033 45.100 0.104 0.000 0.767 284 G HN 0.360 nan 8.290 nan 0.000 0.550 285 C N -0.224 119.109 119.300 0.055 0.000 2.475 285 C HA 0.054 4.522 4.460 0.014 0.000 0.279 285 C C 2.902 177.863 174.990 -0.048 0.000 1.322 285 C CA 0.509 59.544 59.018 0.027 0.000 1.734 285 C CB -0.276 27.503 27.740 0.065 0.000 2.005 285 C HN 0.377 nan 8.230 nan 0.000 0.495 286 Q N 0.134 119.861 119.800 -0.121 0.000 2.079 286 Q HA -0.104 4.244 4.340 0.014 0.000 0.200 286 Q C 1.951 177.826 176.000 -0.209 0.000 0.974 286 Q CA 1.300 57.024 55.803 -0.132 0.000 0.840 286 Q CB -0.836 27.853 28.738 -0.083 0.000 0.898 286 Q HN 0.776 nan 8.270 nan 0.000 0.430 287 F N 2.036 121.842 119.950 -0.240 0.000 2.087 287 F HA -0.318 4.209 4.527 0.000 0.000 0.299 287 F C 2.434 178.120 175.800 -0.192 0.000 1.100 287 F CA 2.076 59.923 58.000 -0.256 0.000 1.226 287 F CB -0.034 38.966 39.000 0.000 0.000 0.983 287 F HN 0.007 nan 8.300 nan 0.000 0.479 288 R N 0.649 121.069 120.500 -0.133 0.000 2.115 288 R HA -0.069 4.279 4.340 0.014 0.000 0.230 288 R C 2.159 178.293 176.300 -0.276 0.000 1.111 288 R CA 1.808 57.782 56.100 -0.210 0.000 0.976 288 R CB -0.962 29.343 30.300 0.007 0.000 0.870 288 R HN 0.330 nan 8.270 nan 0.000 0.445 289 S N -0.502 115.044 115.700 -0.257 0.000 2.368 289 S HA -0.098 4.380 4.470 0.014 0.000 0.225 289 S C 1.886 176.303 174.600 -0.305 0.000 1.030 289 S CA 1.370 59.400 58.200 -0.283 0.000 0.999 289 S CB -0.285 62.757 63.200 -0.265 0.000 0.844 289 S HN 0.157 nan 8.310 nan 0.000 0.459 290 V N 1.682 121.382 119.914 -0.357 0.000 2.343 290 V HA -0.210 3.918 4.120 0.014 0.000 0.247 290 V C 2.417 178.333 176.094 -0.296 0.000 1.051 290 V CA 1.878 63.987 62.300 -0.318 0.000 1.036 290 V CB -0.649 30.952 31.823 -0.370 0.000 0.654 290 V HN 0.479 nan 8.190 nan 0.000 0.451 291 E N 0.054 120.016 120.200 -0.397 0.000 2.070 291 E HA -0.268 4.090 4.350 0.014 0.000 0.197 291 E C 2.206 178.682 176.600 -0.206 0.000 1.004 291 E CA 1.635 57.843 56.400 -0.320 0.000 0.805 291 E CB -0.279 29.178 29.700 -0.406 0.000 0.744 291 E HN 0.596 nan 8.360 nan 0.000 0.451 292 A N -0.010 122.688 122.820 -0.203 0.000 2.066 292 A HA -0.055 4.273 4.320 0.014 0.000 0.218 292 A C 2.284 179.797 177.584 -0.118 0.000 1.157 292 A CA 0.713 52.669 52.037 -0.135 0.000 0.670 292 A CB -0.164 18.739 19.000 -0.161 0.000 0.804 292 A HN 0.194 nan 8.150 nan 0.000 0.453 293 V N 0.119 119.936 119.914 -0.162 0.000 2.490 293 V HA -0.245 3.884 4.120 0.014 0.000 0.250 293 V C 2.686 178.722 176.094 -0.097 0.000 1.061 293 V CA 1.953 64.172 62.300 -0.135 0.000 1.064 293 V CB -0.592 31.140 31.823 -0.151 0.000 0.670 293 V HN 0.541 nan 8.190 nan 0.000 0.461 294 Q N 0.026 119.762 119.800 -0.107 0.000 2.079 294 Q HA -0.176 4.173 4.340 0.014 0.000 0.200 294 Q C 2.196 178.133 176.000 -0.105 0.000 0.974 294 Q CA 1.563 57.309 55.803 -0.095 0.000 0.840 294 Q CB -0.318 28.361 28.738 -0.099 0.000 0.898 294 Q HN 0.752 nan 8.270 nan 0.000 0.430 295 E N 0.262 120.392 120.200 -0.116 0.000 2.150 295 E HA -0.096 4.263 4.350 0.014 0.000 0.193 295 E C 2.062 178.558 176.600 -0.173 0.000 0.985 295 E CA 0.596 56.873 56.400 -0.204 0.000 0.814 295 E CB -0.119 29.449 29.700 -0.220 0.000 0.752 295 E HN 0.297 nan 8.360 nan 0.000 0.466 296 I N 1.204 121.781 120.570 0.013 0.000 2.353 296 I HA -0.203 3.976 4.170 0.014 0.000 0.248 296 I C 2.294 178.424 176.117 0.022 0.000 1.119 296 I CA 1.081 62.449 61.300 0.114 0.000 1.417 296 I CB -0.220 37.823 38.000 0.072 0.000 1.078 296 I HN 0.052 nan 8.210 nan 0.000 0.421 297 T N -0.199 114.332 114.554 -0.039 0.000 2.788 297 T HA -0.222 4.136 4.350 0.014 0.000 0.268 297 T C 1.790 176.445 174.700 -0.076 0.000 1.044 297 T CA 1.597 63.664 62.100 -0.054 0.000 1.139 297 T CB -0.206 68.643 68.868 -0.032 0.000 0.867 297 T HN 0.274 nan 8.240 nan 0.000 0.454 298 E N 0.530 120.677 120.200 -0.090 0.000 2.072 298 E HA -0.121 4.238 4.350 0.014 0.000 0.191 298 E C 1.831 178.361 176.600 -0.117 0.000 0.985 298 E CA 1.078 57.413 56.400 -0.108 0.000 0.801 298 E CB -0.487 29.125 29.700 -0.147 0.000 0.750 298 E HN 0.655 nan 8.360 nan 0.000 0.452 299 Y N 0.332 120.485 120.300 -0.244 0.000 2.200 299 Y HA -0.043 4.514 4.550 0.012 0.000 0.290 299 Y C 2.064 177.865 175.900 -0.165 0.000 1.137 299 Y CA 1.741 59.721 58.100 -0.199 0.000 1.163 299 Y CB -0.746 37.623 38.460 -0.152 0.000 0.988 299 Y HN 0.099 nan 8.280 nan 0.000 0.518 300 A N 0.946 123.580 122.820 -0.310 0.000 1.892 300 A HA -0.281 4.047 4.320 0.014 0.000 0.218 300 A C 2.212 179.442 177.584 -0.590 0.000 1.188 300 A CA 2.293 53.931 52.037 -0.665 0.000 0.631 300 A CB -0.714 17.717 19.000 -0.948 0.000 0.822 300 A HN 0.550 nan 8.150 nan 0.000 0.447 301 K N 0.134 120.375 120.400 -0.265 0.000 2.281 301 K HA -0.113 4.215 4.320 0.014 0.000 0.203 301 K C 1.941 178.527 176.600 -0.024 0.000 1.046 301 K CA 1.450 57.737 56.287 0.000 0.000 0.938 301 K CB -0.179 32.332 32.500 0.018 0.000 0.737 301 K HN 0.687 nan 8.250 nan 0.000 0.458 302 S N 0.205 115.810 115.700 -0.159 0.000 2.556 302 S HA 0.122 4.600 4.470 0.014 0.000 0.216 302 S C 0.620 175.194 174.600 -0.042 0.000 0.970 302 S CA -0.442 57.706 58.200 -0.087 0.000 0.912 302 S CB -0.220 62.877 63.200 -0.172 0.000 0.790 302 S HN 0.066 nan 8.310 nan 0.000 0.504 303 I N 3.393 123.868 120.570 -0.158 0.000 2.436 303 I HA 0.269 4.447 4.170 0.014 0.000 0.289 303 I C -2.407 173.753 176.117 0.073 0.000 1.083 303 I CA -2.334 58.933 61.300 -0.055 0.000 1.372 303 I CB 0.404 38.333 38.000 -0.117 0.000 1.408 303 I HN -0.016 nan 8.210 nan 0.000 0.516 304 P HA -0.011 nan 4.420 nan 0.000 0.260 304 P C 0.900 178.242 177.300 0.070 0.000 1.172 304 P CA 0.859 63.982 63.100 0.038 0.000 0.760 304 P CB 0.560 32.248 31.700 -0.020 0.000 0.773 305 G N 2.500 111.342 108.800 0.069 0.000 2.232 305 G HA2 -0.362 3.606 3.960 0.014 0.000 0.226 305 G HA3 -0.362 3.606 3.960 0.014 0.000 0.226 305 G C 0.808 175.757 174.900 0.081 0.000 0.996 305 G CA 0.149 45.284 45.100 0.059 0.000 0.626 305 G HN 0.484 nan 8.290 nan 0.000 0.509 306 F N 2.318 122.261 119.950 -0.010 0.000 2.051 306 F HA -0.004 4.532 4.527 0.015 0.000 0.296 306 F C 2.799 178.594 175.800 -0.009 0.000 1.122 306 F CA 3.298 61.292 58.000 -0.010 0.000 1.201 306 F CB -0.485 38.502 39.000 -0.021 0.000 0.978 306 F HN 0.507 nan 8.300 nan 0.000 0.472 307 V N -0.666 119.293 119.914 0.076 0.000 2.867 307 V HA -0.196 3.932 4.120 0.014 0.000 0.260 307 V C 1.440 177.487 176.094 -0.077 0.000 1.099 307 V CA 2.071 64.359 62.300 -0.021 0.000 1.122 307 V CB -1.122 30.742 31.823 0.068 0.000 0.708 307 V HN 0.439 nan 8.190 nan 0.000 0.490 308 N N 0.701 119.362 118.700 -0.063 0.000 2.461 308 N HA 0.228 4.976 4.740 0.014 0.000 0.188 308 N C 0.580 176.033 175.510 -0.096 0.000 1.134 308 N CA 0.193 53.205 53.050 -0.064 0.000 0.878 308 N CB 0.010 38.478 38.487 -0.033 0.000 0.972 308 N HN 0.496 nan 8.380 nan 0.000 0.456 309 L N 1.147 122.270 121.223 -0.167 0.000 2.467 309 L HA 0.038 4.386 4.340 0.014 0.000 0.270 309 L C 1.126 177.902 176.870 -0.156 0.000 1.205 309 L CA -0.347 54.387 54.840 -0.177 0.000 0.828 309 L CB 0.340 42.241 42.059 -0.264 0.000 1.101 309 L HN 0.084 nan 8.230 nan 0.000 0.479 310 D N 1.671 122.005 120.400 -0.110 0.000 2.648 310 D HA -0.093 4.556 4.640 0.014 0.000 0.229 310 D C 1.071 177.307 176.300 -0.106 0.000 1.119 310 D CA 0.207 54.155 54.000 -0.085 0.000 0.850 310 D CB 0.878 41.643 40.800 -0.058 0.000 1.169 310 D HN 0.388 nan 8.370 nan 0.000 0.489 311 L N 4.098 125.272 121.223 -0.082 0.000 2.043 311 L HA -0.243 4.105 4.340 0.014 0.000 0.212 311 L C 2.296 179.130 176.870 -0.060 0.000 1.075 311 L CA 1.002 55.796 54.840 -0.077 0.000 0.752 311 L CB -0.578 41.454 42.059 -0.046 0.000 0.891 311 L HN 0.480 nan 8.230 nan 0.000 0.432 312 N N -0.106 118.571 118.700 -0.039 0.000 2.223 312 N HA -0.173 4.575 4.740 0.014 0.000 0.185 312 N C 1.288 176.790 175.510 -0.014 0.000 1.016 312 N CA 1.452 54.492 53.050 -0.017 0.000 0.863 312 N CB -0.264 38.219 38.487 -0.005 0.000 0.983 312 N HN 0.402 nan 8.380 nan 0.000 0.429 313 D N 1.184 121.560 120.400 -0.041 0.000 2.194 313 D HA -0.045 4.604 4.640 0.014 0.000 0.204 313 D C 2.007 178.272 176.300 -0.057 0.000 0.964 313 D CA 0.548 54.527 54.000 -0.034 0.000 0.846 313 D CB -0.095 40.671 40.800 -0.056 0.000 0.962 313 D HN 0.310 nan 8.370 nan 0.000 0.490 314 Q N 0.108 119.814 119.800 -0.156 0.000 2.077 314 Q HA -0.135 4.213 4.340 0.014 0.000 0.206 314 Q C 2.251 178.290 176.000 0.065 0.000 0.989 314 Q CA 1.186 56.865 55.803 -0.207 0.000 0.853 314 Q CB -0.042 28.509 28.738 -0.312 0.000 0.907 314 Q HN 0.181 nan 8.270 nan 0.000 0.418 315 V N 0.250 120.184 119.914 0.033 0.000 2.307 315 V HA -0.229 3.899 4.120 0.014 0.000 0.245 315 V C 2.219 178.348 176.094 0.059 0.000 1.045 315 V CA 2.101 64.430 62.300 0.048 0.000 1.024 315 V CB -0.803 31.031 31.823 0.019 0.000 0.651 315 V HN 0.429 nan 8.190 nan 0.000 0.449 316 T N 0.615 115.216 114.554 0.079 0.000 2.684 316 T HA -0.168 4.190 4.350 0.014 0.000 0.267 316 T C 1.920 176.751 174.700 0.219 0.000 1.036 316 T CA 1.653 63.846 62.100 0.155 0.000 1.148 316 T CB -0.352 68.623 68.868 0.178 0.000 0.863 316 T HN 0.268 nan 8.240 nan 0.000 0.436 317 L N 0.272 121.608 121.223 0.187 0.000 2.013 317 L HA -0.133 4.216 4.340 0.014 0.000 0.212 317 L C 2.478 179.455 176.870 0.178 0.000 1.073 317 L CA 0.940 55.910 54.840 0.216 0.000 0.753 317 L CB -0.583 41.642 42.059 0.276 0.000 0.890 317 L HN 0.228 nan 8.230 nan 0.000 0.432 318 L N 0.047 121.368 121.223 0.163 0.000 2.083 318 L HA -0.212 4.137 4.340 0.014 0.000 0.209 318 L C 2.528 179.384 176.870 -0.024 0.000 1.083 318 L CA 1.674 56.556 54.840 0.070 0.000 0.752 318 L CB -0.993 41.115 42.059 0.081 0.000 0.899 318 L HN 0.240 nan 8.230 nan 0.000 0.433 319 K N -1.463 118.897 120.400 -0.067 0.000 2.057 319 K HA -0.207 4.121 4.320 0.014 0.000 0.207 319 K C 1.990 178.341 176.600 -0.416 0.000 1.049 319 K CA 1.731 57.854 56.287 -0.274 0.000 0.931 319 K CB -0.150 32.112 32.500 -0.398 0.000 0.714 319 K HN 0.281 nan 8.250 nan 0.000 0.440 320 Y N -1.194 119.040 120.300 -0.111 0.000 2.503 320 Y HA 0.197 4.755 4.550 0.015 0.000 0.277 320 Y C 2.268 178.070 175.900 -0.164 0.000 1.102 320 Y CA 0.437 58.418 58.100 -0.199 0.000 1.261 320 Y CB 0.030 38.361 38.460 -0.214 0.000 1.096 320 Y HN 0.159 nan 8.280 nan 0.000 0.546 321 G N -0.333 108.489 108.800 0.037 0.000 2.403 321 G HA2 -0.183 3.785 3.960 0.014 0.000 0.216 321 G HA3 -0.183 3.785 3.960 0.014 0.000 0.216 321 G C 1.784 176.637 174.900 -0.079 0.000 1.154 321 G CA 0.991 46.080 45.100 -0.019 0.000 0.784 321 G HN 0.220 nan 8.290 nan 0.000 0.538 322 V N 0.686 120.546 119.914 -0.090 0.000 2.252 322 V HA -0.282 3.846 4.120 0.014 0.000 0.249 322 V C 2.544 178.488 176.094 -0.251 0.000 1.056 322 V CA 2.584 64.794 62.300 -0.150 0.000 1.022 322 V CB -0.649 31.091 31.823 -0.139 0.000 0.641 322 V HN 0.487 nan 8.190 nan 0.000 0.445 323 H N -0.037 118.828 119.070 -0.342 0.000 2.319 323 H HA -0.181 4.384 4.556 0.015 0.000 0.297 323 H C 2.365 177.418 175.328 -0.458 0.000 1.097 323 H CA 2.227 58.004 56.048 -0.451 0.000 1.285 323 H CB -0.084 29.494 29.762 -0.306 0.000 1.368 323 H HN 0.535 nan 8.280 nan 0.000 0.495 324 E N -0.327 119.781 120.200 -0.154 0.000 2.106 324 E HA -0.121 4.238 4.350 0.014 0.000 0.192 324 E C 2.095 178.557 176.600 -0.230 0.000 0.984 324 E CA 1.052 57.355 56.400 -0.162 0.000 0.806 324 E CB 0.004 29.627 29.700 -0.129 0.000 0.750 324 E HN 0.465 nan 8.360 nan 0.000 0.458 325 I N 0.571 120.994 120.570 -0.245 0.000 2.233 325 I HA -0.236 3.942 4.170 0.014 0.000 0.243 325 I C 2.184 178.117 176.117 -0.305 0.000 1.093 325 I CA 0.815 61.970 61.300 -0.242 0.000 1.380 325 I CB -0.131 37.754 38.000 -0.191 0.000 1.067 325 I HN 0.071 nan 8.210 nan 0.000 0.413 326 I N -0.056 120.251 120.570 -0.438 0.000 2.151 326 I HA -0.346 3.832 4.170 0.014 0.000 0.243 326 I C 2.310 178.135 176.117 -0.487 0.000 1.080 326 I CA 1.803 62.776 61.300 -0.545 0.000 1.339 326 I CB -0.471 37.043 38.000 -0.809 0.000 1.039 326 I HN 0.169 nan 8.210 nan 0.000 0.409 327 Y N 0.366 120.499 120.300 -0.278 0.000 2.373 327 Y HA -0.132 4.427 4.550 0.015 0.000 0.293 327 Y C 2.791 178.578 175.900 -0.188 0.000 1.129 327 Y CA 0.947 58.877 58.100 -0.284 0.000 1.226 327 Y CB -1.522 36.703 38.460 -0.392 0.000 1.000 327 Y HN 0.128 nan 8.280 nan 0.000 0.549 328 T N -0.159 114.347 114.554 -0.080 0.000 2.737 328 T HA -0.179 4.179 4.350 0.014 0.000 0.265 328 T C 1.931 176.641 174.700 0.017 0.000 1.038 328 T CA 1.607 63.694 62.100 -0.023 0.000 1.144 328 T CB -0.266 68.609 68.868 0.012 0.000 0.866 328 T HN 0.286 nan 8.240 nan 0.000 0.434 329 M N 0.134 119.693 119.600 -0.069 0.000 2.388 329 M HA 0.152 4.640 4.480 0.014 0.000 0.265 329 M C 2.025 178.287 176.300 -0.064 0.000 1.088 329 M CA 0.520 55.766 55.300 -0.091 0.000 1.134 329 M CB -0.221 32.217 32.600 -0.270 0.000 1.384 329 M HN 0.126 nan 8.290 nan 0.000 0.447 330 L N 0.915 122.098 121.223 -0.067 0.000 2.191 330 L HA -0.027 4.321 4.340 0.014 0.000 0.212 330 L C 2.467 179.327 176.870 -0.017 0.000 1.103 330 L CA 1.598 56.405 54.840 -0.054 0.000 0.769 330 L CB -0.754 41.273 42.059 -0.054 0.000 0.908 330 L HN 0.208 nan 8.230 nan 0.000 0.438 331 A N -1.703 121.142 122.820 0.041 0.000 1.972 331 A HA -0.171 4.158 4.320 0.014 0.000 0.219 331 A C 2.361 179.999 177.584 0.090 0.000 1.169 331 A CA 1.802 53.884 52.037 0.075 0.000 0.635 331 A CB -0.697 18.380 19.000 0.128 0.000 0.810 331 A HN 0.509 nan 8.150 nan 0.000 0.446 332 S N -0.032 115.722 115.700 0.089 0.000 2.423 332 S HA 0.001 4.479 4.470 0.014 0.000 0.231 332 S C 1.444 176.089 174.600 0.076 0.000 1.014 332 S CA 1.114 59.366 58.200 0.088 0.000 0.965 332 S CB -0.301 62.947 63.200 0.080 0.000 0.785 332 S HN 0.574 nan 8.310 nan 0.000 0.495 333 L N 0.114 121.371 121.223 0.056 0.000 2.591 333 L HA 0.268 4.616 4.340 0.014 0.000 0.228 333 L C 0.383 177.328 176.870 0.124 0.000 1.133 333 L CA 0.283 55.171 54.840 0.080 0.000 0.880 333 L CB -0.521 41.565 42.059 0.046 0.000 1.033 333 L HN 0.261 nan 8.230 nan 0.000 0.450 334 M N 0.563 120.228 119.600 0.109 0.000 2.508 334 M HA 0.309 4.797 4.480 0.014 0.000 0.327 334 M C -0.497 175.938 176.300 0.225 0.000 1.160 334 M CA -0.573 54.830 55.300 0.171 0.000 0.980 334 M CB 2.028 34.651 32.600 0.039 0.000 1.693 334 M HN 0.035 nan 8.290 nan 0.000 0.452 335 N N 0.818 119.709 118.700 0.318 0.000 3.100 335 N HA 0.373 5.122 4.740 0.014 0.000 0.344 335 N C -0.159 175.520 175.510 0.282 0.000 1.413 335 N CA -1.011 52.186 53.050 0.245 0.000 0.752 335 N CB 0.297 38.900 38.487 0.192 0.000 1.519 335 N HN 0.589 nan 8.380 nan 0.000 0.620 336 K N -1.854 118.654 120.400 0.180 0.000 2.515 336 K HA 0.043 4.371 4.320 0.014 0.000 0.196 336 K C -0.500 176.132 176.600 0.054 0.000 1.038 336 K CA 1.091 57.456 56.287 0.129 0.000 0.967 336 K CB -0.112 32.431 32.500 0.070 0.000 0.780 336 K HN 0.367 nan 8.250 nan 0.000 0.483 337 D N 0.411 120.884 120.400 0.123 0.000 2.433 337 D HA 0.188 4.836 4.640 0.014 0.000 0.211 337 D C 0.450 176.817 176.300 0.111 0.000 1.114 337 D CA 0.414 54.465 54.000 0.085 0.000 0.837 337 D CB 1.376 42.266 40.800 0.150 0.000 0.984 337 D HN 0.411 nan 8.370 nan 0.000 0.505 338 G N -0.338 108.577 108.800 0.192 0.000 2.320 338 G HA2 0.330 4.298 3.960 0.014 0.000 0.297 338 G HA3 0.330 4.298 3.960 0.014 0.000 0.297 338 G C -2.127 172.840 174.900 0.112 0.000 1.344 338 G CA -0.434 44.633 45.100 -0.056 0.000 0.851 338 G HN 0.039 nan 8.290 nan 0.000 0.567 339 V N 0.486 120.200 119.914 -0.333 0.000 2.638 339 V HA 0.677 4.805 4.120 0.014 0.000 0.306 339 V C -0.184 175.850 176.094 -0.099 0.000 1.052 339 V CA -0.923 61.339 62.300 -0.064 0.000 0.885 339 V CB 1.418 33.215 31.823 -0.042 0.000 0.999 339 V HN 0.824 nan 8.190 nan 0.000 0.424 340 L N 7.412 128.743 121.223 0.180 0.000 2.513 340 L HA 0.328 4.676 4.340 0.014 0.000 0.272 340 L C 0.223 177.163 176.870 0.117 0.000 1.187 340 L CA 0.442 55.417 54.840 0.226 0.000 0.895 340 L CB 0.282 42.477 42.059 0.226 0.000 1.147 340 L HN 0.677 nan 8.230 nan 0.000 0.483 341 I N -0.790 119.855 120.570 0.126 0.000 3.133 341 I HA 0.535 4.713 4.170 0.014 0.000 0.311 341 I C 0.410 176.598 176.117 0.118 0.000 1.072 341 I CA -0.938 60.426 61.300 0.106 0.000 1.015 341 I CB 1.736 39.798 38.000 0.105 0.000 1.233 341 I HN 0.483 nan 8.210 nan 0.000 0.473 342 S N 2.104 117.869 115.700 0.109 0.000 3.386 342 S HA -0.168 4.310 4.470 0.014 0.000 0.403 342 S C 0.267 174.925 174.600 0.097 0.000 0.893 342 S CA 1.219 59.484 58.200 0.109 0.000 1.336 342 S CB -1.544 61.722 63.200 0.111 0.000 0.925 342 S HN 0.950 nan 8.310 nan 0.000 0.589 343 E N -0.725 119.523 120.200 0.080 0.000 2.257 343 E HA -0.226 4.132 4.350 0.014 0.000 0.224 343 E C 1.058 177.704 176.600 0.077 0.000 1.286 343 E CA 0.965 57.404 56.400 0.066 0.000 0.716 343 E CB -1.951 27.784 29.700 0.058 0.000 1.159 343 E HN 1.552 nan 8.360 nan 0.000 0.367 344 G N -0.776 108.081 108.800 0.095 0.000 2.162 344 G HA2 -0.404 3.564 3.960 0.014 0.000 0.260 344 G HA3 -0.404 3.564 3.960 0.014 0.000 0.260 344 G C 0.892 175.867 174.900 0.125 0.000 0.976 344 G CA 0.514 45.681 45.100 0.112 0.000 0.655 344 G HN 0.276 nan 8.290 nan 0.000 0.533 345 Q N 0.071 119.946 119.800 0.125 0.000 2.020 345 Q HA 0.103 4.451 4.340 0.014 0.000 0.198 345 Q C 1.827 177.939 176.000 0.186 0.000 0.974 345 Q CA 1.697 57.581 55.803 0.136 0.000 0.829 345 Q CB -0.431 28.378 28.738 0.117 0.000 0.894 345 Q HN 0.765 nan 8.270 nan 0.000 0.433 346 G N -0.660 108.262 108.800 0.202 0.000 2.491 346 G HA2 0.479 4.447 3.960 0.014 0.000 0.327 346 G HA3 0.479 4.447 3.960 0.014 0.000 0.327 346 G C -1.571 173.507 174.900 0.298 0.000 1.189 346 G CA -0.438 44.817 45.100 0.259 0.000 0.956 346 G HN 0.129 nan 8.290 nan 0.000 0.491 347 F N 0.646 120.673 119.950 0.129 0.000 2.617 347 F HA 0.608 5.141 4.527 0.011 0.000 0.325 347 F C -0.520 175.362 175.800 0.136 0.000 1.179 347 F CA -1.025 57.046 58.000 0.117 0.000 0.965 347 F CB 1.983 41.032 39.000 0.081 0.000 1.232 347 F HN 0.423 nan 8.300 nan 0.000 0.461 348 M N 6.443 125.827 119.600 -0.360 0.000 2.205 348 M HA 0.391 4.879 4.480 0.014 0.000 0.344 348 M C -0.428 175.665 176.300 -0.346 0.000 1.085 348 M CA -0.502 54.728 55.300 -0.117 0.000 1.001 348 M CB 1.566 34.212 32.600 0.077 0.000 1.626 348 M HN 0.761 nan 8.290 nan 0.000 0.442 349 T N 1.062 115.579 114.554 -0.062 0.000 2.913 349 T HA 0.255 4.614 4.350 0.014 0.000 0.297 349 T C 0.904 175.577 174.700 -0.046 0.000 1.029 349 T CA -0.606 61.481 62.100 -0.023 0.000 1.104 349 T CB 1.271 70.245 68.868 0.177 0.000 0.964 349 T HN 0.942 nan 8.240 nan 0.000 0.532 350 R N 0.909 121.260 120.500 -0.248 0.000 2.096 350 R HA -0.140 4.208 4.340 0.014 0.000 0.235 350 R C 2.094 178.251 176.300 -0.239 0.000 1.127 350 R CA 1.656 57.414 56.100 -0.569 0.000 0.968 350 R CB -0.322 29.339 30.300 -1.065 0.000 0.861 350 R HN 0.849 nan 8.270 nan 0.000 0.440 351 E N 0.083 120.228 120.200 -0.091 0.000 2.058 351 E HA -0.224 4.134 4.350 0.014 0.000 0.194 351 E C 1.534 178.194 176.600 0.100 0.000 0.997 351 E CA 1.604 58.011 56.400 0.011 0.000 0.801 351 E CB -0.412 29.320 29.700 0.052 0.000 0.746 351 E HN 0.393 nan 8.360 nan 0.000 0.450 352 F N 0.627 120.583 119.950 0.010 0.000 2.102 352 F HA -0.138 4.396 4.527 0.012 0.000 0.298 352 F C 1.752 177.583 175.800 0.052 0.000 1.105 352 F CA 1.457 59.477 58.000 0.034 0.000 1.239 352 F CB -0.532 38.491 39.000 0.037 0.000 0.991 352 F HN 0.045 nan 8.300 nan 0.000 0.474 353 L N 0.214 121.268 121.223 -0.281 0.000 2.079 353 L HA -0.257 4.091 4.340 0.014 0.000 0.210 353 L C 2.518 179.326 176.870 -0.102 0.000 1.081 353 L CA 1.949 56.651 54.840 -0.229 0.000 0.752 353 L CB -0.785 41.294 42.059 0.034 0.000 0.896 353 L HN 0.099 nan 8.230 nan 0.000 0.433 354 K N 0.091 120.457 120.400 -0.056 0.000 2.147 354 K HA -0.148 4.180 4.320 0.014 0.000 0.205 354 K C 2.111 178.709 176.600 -0.003 0.000 1.049 354 K CA 1.396 57.676 56.287 -0.011 0.000 0.936 354 K CB -0.016 32.471 32.500 -0.020 0.000 0.722 354 K HN 0.353 nan 8.250 nan 0.000 0.446 355 S N -0.163 115.527 115.700 -0.017 0.000 2.603 355 S HA 0.104 4.583 4.470 0.014 0.000 0.220 355 S C 0.624 175.229 174.600 0.008 0.000 0.967 355 S CA -0.395 57.819 58.200 0.023 0.000 0.920 355 S CB -0.409 62.848 63.200 0.094 0.000 0.773 355 S HN 0.117 nan 8.310 nan 0.000 0.529 356 L N 2.154 123.350 121.223 -0.044 0.000 2.476 356 L HA 0.346 4.694 4.340 0.014 0.000 0.255 356 L C 1.070 177.978 176.870 0.063 0.000 1.218 356 L CA -0.994 53.839 54.840 -0.011 0.000 0.819 356 L CB 0.313 42.354 42.059 -0.030 0.000 1.119 356 L HN 0.329 nan 8.230 nan 0.000 0.485 357 R N 0.482 121.042 120.500 0.101 0.000 2.694 357 R HA 0.127 4.476 4.340 0.014 0.000 0.268 357 R C 0.623 176.970 176.300 0.078 0.000 1.061 357 R CA -0.536 55.620 56.100 0.094 0.000 1.133 357 R CB 0.365 30.724 30.300 0.097 0.000 1.020 357 R HN 0.488 nan 8.270 nan 0.000 0.475 358 K N 0.682 121.094 120.400 0.020 0.000 2.091 358 K HA -0.262 4.066 4.320 0.014 0.000 0.225 358 K C -0.803 175.744 176.600 -0.089 0.000 1.028 358 K CA 2.405 58.676 56.287 -0.027 0.000 0.965 358 K CB -1.464 31.014 32.500 -0.037 0.000 0.786 358 K HN 0.624 nan 8.250 nan 0.000 0.459 359 P HA -0.058 nan 4.420 nan 0.000 0.222 359 P C 1.108 178.132 177.300 -0.460 0.000 1.157 359 P CA 1.229 64.089 63.100 -0.401 0.000 0.816 359 P CB 0.026 31.340 31.700 -0.642 0.000 0.813 360 F N 0.645 120.545 119.950 -0.084 0.000 2.407 360 F HA 0.129 4.665 4.527 0.015 0.000 0.299 360 F C 2.612 178.454 175.800 0.070 0.000 1.097 360 F CA 1.206 59.175 58.000 -0.051 0.000 1.422 360 F CB -1.584 37.349 39.000 -0.112 0.000 1.067 360 F HN -0.047 nan 8.300 nan 0.000 0.539 361 G N 0.806 109.700 108.800 0.157 0.000 2.414 361 G HA2 -0.280 3.688 3.960 0.014 0.000 0.215 361 G HA3 -0.280 3.688 3.960 0.014 0.000 0.215 361 G C 0.978 175.960 174.900 0.136 0.000 1.188 361 G CA 1.138 46.309 45.100 0.118 0.000 0.783 361 G HN 0.457 nan 8.290 nan 0.000 0.537 362 D N -0.555 119.912 120.400 0.111 0.000 2.363 362 D HA 0.006 4.655 4.640 0.014 0.000 0.226 362 D C 1.697 178.093 176.300 0.161 0.000 1.020 362 D CA -0.319 53.741 54.000 0.101 0.000 0.892 362 D CB -0.431 40.400 40.800 0.051 0.000 0.900 362 D HN 0.388 nan 8.370 nan 0.000 0.531 363 F N 0.582 120.572 119.950 0.067 0.000 2.102 363 F HA -0.095 4.439 4.527 0.012 0.000 0.298 363 F C 1.911 177.791 175.800 0.132 0.000 1.105 363 F CA 1.196 59.266 58.000 0.115 0.000 1.239 363 F CB 0.125 39.248 39.000 0.207 0.000 0.991 363 F HN -0.089 nan 8.300 nan 0.000 0.474 364 M N -0.525 119.008 119.600 -0.113 0.000 2.421 364 M HA 0.011 4.499 4.480 0.014 0.000 0.258 364 M C 1.808 178.143 176.300 0.057 0.000 1.122 364 M CA 0.383 55.540 55.300 -0.238 0.000 1.078 364 M CB -0.355 32.243 32.600 -0.004 0.000 1.380 364 M HN 0.095 nan 8.290 nan 0.000 0.499 365 E N 1.105 121.396 120.200 0.152 0.000 2.065 365 E HA -0.186 4.172 4.350 0.014 0.000 0.201 365 E C -0.767 175.914 176.600 0.136 0.000 1.016 365 E CA 1.801 58.318 56.400 0.195 0.000 0.818 365 E CB -1.577 28.183 29.700 0.100 0.000 0.749 365 E HN 0.278 nan 8.360 nan 0.000 0.453 366 P HA -0.138 nan 4.420 nan 0.000 0.216 366 P C 1.055 178.337 177.300 -0.030 0.000 1.150 366 P CA 1.623 64.721 63.100 -0.003 0.000 0.837 366 P CB 0.029 31.695 31.700 -0.056 0.000 0.786 367 K N -1.186 119.122 120.400 -0.153 0.000 2.057 367 K HA -0.092 4.236 4.320 0.014 0.000 0.207 367 K C 1.766 178.321 176.600 -0.075 0.000 1.049 367 K CA 1.452 57.609 56.287 -0.216 0.000 0.931 367 K CB -1.329 30.910 32.500 -0.436 0.000 0.714 367 K HN 0.128 nan 8.250 nan 0.000 0.440 368 F N 1.268 121.215 119.950 -0.005 0.000 2.216 368 F HA -0.116 4.419 4.527 0.014 0.000 0.300 368 F C 2.008 177.835 175.800 0.044 0.000 1.085 368 F CA 1.207 59.222 58.000 0.024 0.000 1.326 368 F CB -0.219 38.785 39.000 0.007 0.000 1.027 368 F HN 0.132 nan 8.300 nan 0.000 0.497 369 E N -0.559 119.776 120.200 0.224 0.000 2.047 369 E HA -0.210 4.149 4.350 0.014 0.000 0.191 369 E C 2.010 178.706 176.600 0.159 0.000 0.987 369 E CA 1.252 57.748 56.400 0.159 0.000 0.799 369 E CB -0.377 29.396 29.700 0.121 0.000 0.752 369 E HN 0.365 nan 8.360 nan 0.000 0.449 370 F N 1.502 121.463 119.950 0.019 0.000 2.069 370 F HA -0.244 4.290 4.527 0.013 0.000 0.298 370 F C 2.150 177.984 175.800 0.055 0.000 1.113 370 F CA 1.679 59.686 58.000 0.011 0.000 1.214 370 F CB -0.546 38.416 39.000 -0.063 0.000 0.978 370 F HN -0.013 nan 8.300 nan 0.000 0.474 371 A N 0.065 122.869 122.820 -0.027 0.000 1.892 371 A HA -0.195 4.133 4.320 0.014 0.000 0.218 371 A C 2.333 179.881 177.584 -0.060 0.000 1.188 371 A CA 2.328 54.312 52.037 -0.088 0.000 0.631 371 A CB -1.518 17.499 19.000 0.029 0.000 0.822 371 A HN 0.324 nan 8.150 nan 0.000 0.447 372 V N -0.077 119.846 119.914 0.015 0.000 2.332 372 V HA -0.287 3.841 4.120 0.014 0.000 0.248 372 V C 2.488 178.563 176.094 -0.031 0.000 1.055 372 V CA 2.477 64.791 62.300 0.023 0.000 1.038 372 V CB -0.616 31.244 31.823 0.062 0.000 0.651 372 V HN 0.562 nan 8.190 nan 0.000 0.450 373 K N -1.300 119.063 120.400 -0.062 0.000 2.155 373 K HA -0.085 4.243 4.320 0.014 0.000 0.203 373 K C 2.038 178.571 176.600 -0.112 0.000 1.052 373 K CA 1.313 57.559 56.287 -0.070 0.000 0.948 373 K CB -0.187 32.290 32.500 -0.039 0.000 0.728 373 K HN 0.435 nan 8.250 nan 0.000 0.448 374 F N 2.304 121.997 119.950 -0.428 0.000 2.234 374 F HA -0.064 4.471 4.527 0.013 0.000 0.296 374 F C 1.578 177.210 175.800 -0.280 0.000 1.089 374 F CA 1.064 58.788 58.000 -0.461 0.000 1.343 374 F CB -0.007 38.477 39.000 -0.860 0.000 1.040 374 F HN -0.014 nan 8.300 nan 0.000 0.498 375 N N 0.716 119.369 118.700 -0.079 0.000 2.364 375 N HA -0.103 4.645 4.740 0.014 0.000 0.183 375 N C 1.819 177.246 175.510 -0.140 0.000 1.022 375 N CA 1.068 54.062 53.050 -0.094 0.000 0.883 375 N CB -0.574 37.912 38.487 -0.001 0.000 0.965 375 N HN 0.381 nan 8.380 nan 0.000 0.438 376 A N 0.465 123.200 122.820 -0.142 0.000 2.119 376 A HA 0.029 4.358 4.320 0.014 0.000 0.217 376 A C 2.028 179.502 177.584 -0.184 0.000 1.153 376 A CA 0.464 52.424 52.037 -0.128 0.000 0.692 376 A CB -0.461 18.481 19.000 -0.097 0.000 0.799 376 A HN 0.231 nan 8.150 nan 0.000 0.458 377 L N -0.883 120.163 121.223 -0.296 0.000 2.456 377 L HA -0.084 4.264 4.340 0.014 0.000 0.224 377 L C 0.359 177.016 176.870 -0.354 0.000 1.148 377 L CA 0.581 55.198 54.840 -0.371 0.000 0.825 377 L CB -0.602 41.119 42.059 -0.564 0.000 0.937 377 L HN 0.389 nan 8.230 nan 0.000 0.450 378 E N -0.015 120.030 120.200 -0.259 0.000 2.637 378 E HA -0.209 4.149 4.350 0.014 0.000 0.265 378 E C -0.018 176.515 176.600 -0.112 0.000 1.073 378 E CA 0.494 56.809 56.400 -0.142 0.000 0.778 378 E CB -2.076 27.583 29.700 -0.069 0.000 1.362 378 E HN 0.474 nan 8.360 nan 0.000 0.413 379 L N 1.258 122.344 121.223 -0.229 0.000 2.461 379 L HA 0.057 4.405 4.340 0.014 0.000 0.272 379 L C 1.224 178.096 176.870 0.003 0.000 1.197 379 L CA 0.402 55.160 54.840 -0.138 0.000 0.836 379 L CB 0.161 42.055 42.059 -0.275 0.000 1.105 379 L HN 0.083 nan 8.230 nan 0.000 0.477 380 D N -0.673 119.769 120.400 0.069 0.000 2.588 380 D HA 0.130 4.779 4.640 0.014 0.000 0.268 380 D C 0.302 176.631 176.300 0.048 0.000 1.176 380 D CA -0.649 53.386 54.000 0.059 0.000 1.080 380 D CB 0.581 41.407 40.800 0.043 0.000 1.186 380 D HN 0.351 nan 8.370 nan 0.000 0.619 381 D N -0.817 119.638 120.400 0.091 0.000 2.218 381 D HA -0.152 4.496 4.640 0.014 0.000 0.204 381 D C 1.803 178.068 176.300 -0.059 0.000 0.976 381 D CA 1.651 55.681 54.000 0.049 0.000 0.853 381 D CB -0.036 40.962 40.800 0.329 0.000 0.939 381 D HN 0.440 nan 8.370 nan 0.000 0.481 382 S N 0.513 116.245 115.700 0.053 0.000 2.446 382 S HA -0.093 4.386 4.470 0.014 0.000 0.225 382 S C 1.462 176.061 174.600 -0.002 0.000 1.016 382 S CA 0.576 58.794 58.200 0.030 0.000 0.943 382 S CB 0.181 63.268 63.200 -0.188 0.000 0.786 382 S HN 0.005 nan 8.310 nan 0.000 0.508 383 D N 1.895 122.300 120.400 0.008 0.000 2.117 383 D HA 0.029 4.678 4.640 0.014 0.000 0.198 383 D C 1.979 178.309 176.300 0.050 0.000 0.982 383 D CA 0.980 55.006 54.000 0.044 0.000 0.828 383 D CB -0.312 40.525 40.800 0.061 0.000 0.967 383 D HN 0.389 nan 8.370 nan 0.000 0.464 384 L N 0.962 122.178 121.223 -0.012 0.000 2.093 384 L HA -0.079 4.270 4.340 0.014 0.000 0.208 384 L C 2.585 179.446 176.870 -0.014 0.000 1.085 384 L CA 0.829 55.701 54.840 0.053 0.000 0.755 384 L CB -0.337 41.743 42.059 0.037 0.000 0.904 384 L HN -0.051 nan 8.230 nan 0.000 0.435 385 A N 0.392 123.035 122.820 -0.295 0.000 1.940 385 A HA -0.187 4.141 4.320 0.014 0.000 0.219 385 A C 2.163 179.842 177.584 0.158 0.000 1.176 385 A CA 1.552 53.470 52.037 -0.198 0.000 0.631 385 A CB -0.488 18.390 19.000 -0.204 0.000 0.814 385 A HN 0.324 nan 8.150 nan 0.000 0.446 386 I N -1.916 118.752 120.570 0.163 0.000 2.277 386 I HA -0.110 4.068 4.170 0.014 0.000 0.243 386 I C 2.340 178.623 176.117 0.276 0.000 1.094 386 I CA 1.024 62.455 61.300 0.218 0.000 1.393 386 I CB -1.565 36.549 38.000 0.189 0.000 1.078 386 I HN 0.361 nan 8.210 nan 0.000 0.417 387 F N 2.563 122.587 119.950 0.123 0.000 2.063 387 F HA -0.241 4.294 4.527 0.013 0.000 0.298 387 F C 2.442 178.323 175.800 0.134 0.000 1.109 387 F CA 1.589 59.673 58.000 0.141 0.000 1.212 387 F CB -0.657 38.433 39.000 0.151 0.000 0.973 387 F HN -0.082 nan 8.300 nan 0.000 0.480 388 I N -0.059 120.566 120.570 0.091 0.000 2.264 388 I HA -0.317 3.861 4.170 0.014 0.000 0.248 388 I C 2.583 178.731 176.117 0.052 0.000 1.111 388 I CA 1.288 62.562 61.300 -0.044 0.000 1.382 388 I CB -0.804 37.215 38.000 0.031 0.000 1.060 388 I HN 0.242 nan 8.210 nan 0.000 0.418 389 A N 0.057 122.989 122.820 0.187 0.000 1.929 389 A HA -0.083 4.245 4.320 0.014 0.000 0.216 389 A C 2.389 180.023 177.584 0.084 0.000 1.176 389 A CA 1.069 53.206 52.037 0.166 0.000 0.628 389 A CB -0.765 18.348 19.000 0.189 0.000 0.816 389 A HN 0.211 nan 8.150 nan 0.000 0.444 390 V N 0.520 120.485 119.914 0.085 0.000 2.392 390 V HA -0.306 3.822 4.120 0.014 0.000 0.249 390 V C 2.396 178.487 176.094 -0.005 0.000 1.059 390 V CA 2.086 64.429 62.300 0.071 0.000 1.051 390 V CB -0.754 31.153 31.823 0.141 0.000 0.658 390 V HN 0.579 nan 8.190 nan 0.000 0.455 391 I N -0.474 120.021 120.570 -0.125 0.000 2.127 391 I HA -0.256 3.922 4.170 0.014 0.000 0.241 391 I C 2.376 178.470 176.117 -0.039 0.000 1.075 391 I CA 1.578 62.793 61.300 -0.141 0.000 1.334 391 I CB -0.416 37.406 38.000 -0.297 0.000 1.040 391 I HN 0.210 nan 8.210 nan 0.000 0.405 392 I N 0.594 121.155 120.570 -0.015 0.000 2.194 392 I HA -0.241 3.937 4.170 0.014 0.000 0.246 392 I C 1.515 177.693 176.117 0.102 0.000 1.093 392 I CA 1.400 62.718 61.300 0.030 0.000 1.355 392 I CB -0.663 37.321 38.000 -0.026 0.000 1.046 392 I HN 0.235 nan 8.210 nan 0.000 0.413 393 L N 1.805 123.087 121.223 0.099 0.000 2.934 393 L HA 0.158 4.506 4.340 0.014 0.000 0.233 393 L C 0.320 177.244 176.870 0.089 0.000 1.358 393 L CA 0.311 55.228 54.840 0.127 0.000 1.233 393 L CB -0.823 41.314 42.059 0.131 0.000 1.594 393 L HN 0.036 nan 8.230 nan 0.000 0.439 394 S N 0.295 116.041 115.700 0.077 0.000 2.416 394 S HA 0.278 4.756 4.470 0.014 0.000 0.287 394 S C 1.393 176.026 174.600 0.055 0.000 1.139 394 S CA -0.318 57.917 58.200 0.059 0.000 1.058 394 S CB 1.370 64.602 63.200 0.054 0.000 0.967 394 S HN 0.600 nan 8.310 nan 0.000 0.495 395 G N 1.774 110.600 108.800 0.044 0.000 3.026 395 G HA2 -0.040 3.929 3.960 0.014 0.000 0.208 395 G HA3 -0.040 3.929 3.960 0.014 0.000 0.208 395 G C 0.606 175.514 174.900 0.014 0.000 1.169 395 G CA -0.149 44.969 45.100 0.031 0.000 0.788 395 G HN 0.764 nan 8.290 nan 0.000 0.533 396 D N -0.151 120.256 120.400 0.012 0.000 2.424 396 D HA 0.059 4.707 4.640 0.014 0.000 0.220 396 D C 0.495 176.775 176.300 -0.034 0.000 1.150 396 D CA -0.507 53.486 54.000 -0.013 0.000 0.831 396 D CB 0.196 40.986 40.800 -0.016 0.000 0.981 396 D HN -0.061 nan 8.370 nan 0.000 0.500 397 R N 1.369 121.847 120.500 -0.036 0.000 2.539 397 R HA 0.359 4.707 4.340 0.014 0.000 0.275 397 R C -2.390 173.817 176.300 -0.156 0.000 1.077 397 R CA -1.891 54.126 56.100 -0.139 0.000 1.097 397 R CB -0.574 29.658 30.300 -0.114 0.000 1.018 397 R HN 0.087 nan 8.270 nan 0.000 0.483 398 P HA 0.120 nan 4.420 nan 0.000 0.271 398 P C 0.608 177.897 177.300 -0.018 0.000 1.216 398 P CA 0.451 63.480 63.100 -0.118 0.000 0.771 398 P CB 0.653 32.293 31.700 -0.100 0.000 0.864 399 G N 1.844 110.650 108.800 0.010 0.000 2.175 399 G HA2 -0.241 3.728 3.960 0.014 0.000 0.244 399 G HA3 -0.241 3.728 3.960 0.014 0.000 0.244 399 G C 0.034 174.955 174.900 0.035 0.000 0.982 399 G CA -0.465 44.659 45.100 0.039 0.000 0.641 399 G HN 0.462 nan 8.290 nan 0.000 0.527 400 L N 0.655 121.892 121.223 0.023 0.000 2.540 400 L HA 0.197 4.545 4.340 0.014 0.000 0.276 400 L C 2.118 178.993 176.870 0.009 0.000 1.212 400 L CA -0.177 54.675 54.840 0.019 0.000 0.893 400 L CB 0.483 42.550 42.059 0.014 0.000 1.138 400 L HN 0.170 nan 8.230 nan 0.000 0.491 401 L N 2.610 123.836 121.223 0.004 0.000 2.071 401 L HA 0.013 4.361 4.340 0.014 0.000 0.201 401 L C 0.522 177.389 176.870 -0.005 0.000 1.076 401 L CA 1.018 55.857 54.840 -0.001 0.000 0.755 401 L CB -0.129 41.926 42.059 -0.005 0.000 0.915 401 L HN 0.658 nan 8.230 nan 0.000 0.445 402 N N -0.320 118.374 118.700 -0.009 0.000 2.707 402 N HA 0.181 4.929 4.740 0.014 0.000 0.235 402 N C 0.534 176.041 175.510 -0.005 0.000 1.028 402 N CA -0.351 52.694 53.050 -0.009 0.000 0.906 402 N CB 2.122 40.600 38.487 -0.016 0.000 1.131 402 N HN -0.101 nan 8.380 nan 0.000 0.509 403 V N 1.852 121.766 119.914 0.000 0.000 2.453 403 V HA -0.201 3.927 4.120 0.014 0.000 0.247 403 V C 2.400 178.499 176.094 0.009 0.000 1.048 403 V CA 1.599 63.902 62.300 0.005 0.000 1.049 403 V CB -0.214 31.611 31.823 0.004 0.000 0.672 403 V HN 0.521 nan 8.190 nan 0.000 0.457 404 K N 1.229 121.632 120.400 0.006 0.000 1.991 404 K HA -0.121 4.207 4.320 0.014 0.000 0.212 404 K C -0.128 176.479 176.600 0.011 0.000 1.049 404 K CA 2.097 58.390 56.287 0.009 0.000 0.932 404 K CB -1.597 30.906 32.500 0.006 0.000 0.717 404 K HN 0.383 nan 8.250 nan 0.000 0.441 405 P HA -0.142 nan 4.420 nan 0.000 0.218 405 P C 1.361 178.670 177.300 0.016 0.000 1.148 405 P CA 1.418 64.522 63.100 0.006 0.000 0.822 405 P CB -0.041 31.655 31.700 -0.007 0.000 0.784 406 I N 0.318 120.899 120.570 0.018 0.000 2.179 406 I HA -0.210 3.969 4.170 0.014 0.000 0.242 406 I C 2.504 178.650 176.117 0.048 0.000 1.088 406 I CA 1.563 62.886 61.300 0.038 0.000 1.357 406 I CB -0.745 37.279 38.000 0.039 0.000 1.051 406 I HN -0.055 nan 8.210 nan 0.000 0.409 407 E N 0.667 120.890 120.200 0.039 0.000 2.153 407 E HA -0.214 4.144 4.350 0.014 0.000 0.194 407 E C 1.639 178.266 176.600 0.045 0.000 0.988 407 E CA 1.095 57.521 56.400 0.043 0.000 0.811 407 E CB -0.094 29.627 29.700 0.035 0.000 0.746 407 E HN 0.473 nan 8.360 nan 0.000 0.466 408 D N 0.788 121.209 120.400 0.036 0.000 2.117 408 D HA -0.161 4.488 4.640 0.014 0.000 0.197 408 D C 1.942 178.269 176.300 0.045 0.000 0.987 408 D CA 0.894 54.915 54.000 0.035 0.000 0.829 408 D CB -0.052 40.763 40.800 0.025 0.000 0.961 408 D HN 0.169 nan 8.370 nan 0.000 0.460 409 I N 0.884 121.485 120.570 0.052 0.000 2.202 409 I HA -0.198 3.980 4.170 0.014 0.000 0.242 409 I C 2.490 178.653 176.117 0.077 0.000 1.091 409 I CA 0.931 62.270 61.300 0.065 0.000 1.368 409 I CB -1.415 36.634 38.000 0.081 0.000 1.058 409 I HN 0.081 nan 8.210 nan 0.000 0.410 410 Q N 0.627 120.476 119.800 0.081 0.000 2.135 410 Q HA -0.262 4.086 4.340 0.014 0.000 0.204 410 Q C 2.066 178.125 176.000 0.098 0.000 0.981 410 Q CA 1.910 57.769 55.803 0.093 0.000 0.856 410 Q CB -0.080 28.710 28.738 0.087 0.000 0.902 410 Q HN 0.455 nan 8.270 nan 0.000 0.425 411 D N 0.232 120.681 120.400 0.082 0.000 2.104 411 D HA -0.217 4.431 4.640 0.014 0.000 0.194 411 D C 1.561 177.907 176.300 0.076 0.000 0.994 411 D CA 1.221 55.269 54.000 0.080 0.000 0.830 411 D CB -0.335 40.501 40.800 0.060 0.000 0.959 411 D HN 0.376 nan 8.370 nan 0.000 0.452 412 N N -0.109 118.630 118.700 0.064 0.000 2.270 412 N HA -0.103 4.646 4.740 0.014 0.000 0.181 412 N C 2.353 177.903 175.510 0.068 0.000 1.016 412 N CA 0.305 53.388 53.050 0.054 0.000 0.870 412 N CB 0.054 38.567 38.487 0.043 0.000 0.979 412 N HN 0.201 nan 8.380 nan 0.000 0.431 413 L N 0.908 122.185 121.223 0.090 0.000 2.056 413 L HA -0.131 4.217 4.340 0.014 0.000 0.207 413 L C 2.428 179.382 176.870 0.140 0.000 1.078 413 L CA 0.685 55.593 54.840 0.113 0.000 0.749 413 L CB -0.437 41.698 42.059 0.126 0.000 0.901 413 L HN 0.144 nan 8.230 nan 0.000 0.433 414 L N -0.675 120.650 121.223 0.170 0.000 2.013 414 L HA -0.294 4.055 4.340 0.014 0.000 0.212 414 L C 2.827 179.746 176.870 0.082 0.000 1.073 414 L CA 1.526 56.518 54.840 0.253 0.000 0.753 414 L CB -0.655 41.585 42.059 0.302 0.000 0.890 414 L HN 0.346 nan 8.230 nan 0.000 0.432 415 Q N -0.455 119.359 119.800 0.025 0.000 2.061 415 Q HA -0.244 4.104 4.340 0.014 0.000 0.204 415 Q C 2.462 178.412 176.000 -0.083 0.000 0.984 415 Q CA 1.680 57.446 55.803 -0.063 0.000 0.846 415 Q CB -0.379 28.348 28.738 -0.018 0.000 0.902 415 Q HN 0.604 nan 8.270 nan 0.000 0.421 416 A N 1.229 124.042 122.820 -0.013 0.000 1.873 416 A HA -0.225 4.103 4.320 0.014 0.000 0.218 416 A C 2.108 179.689 177.584 -0.005 0.000 1.193 416 A CA 1.544 53.585 52.037 0.006 0.000 0.629 416 A CB -0.879 18.152 19.000 0.052 0.000 0.826 416 A HN 0.339 nan 8.150 nan 0.000 0.447 417 L N 0.061 121.308 121.223 0.040 0.000 1.990 417 L HA -0.217 4.131 4.340 0.014 0.000 0.213 417 L C 2.358 179.171 176.870 -0.096 0.000 1.072 417 L CA 2.789 57.679 54.840 0.083 0.000 0.755 417 L CB -0.790 41.451 42.059 0.302 0.000 0.889 417 L HN 0.632 nan 8.230 nan 0.000 0.432 418 E N -1.050 118.876 120.200 -0.456 0.000 2.085 418 E HA -0.270 4.088 4.350 0.014 0.000 0.194 418 E C 2.174 178.575 176.600 -0.331 0.000 0.994 418 E CA 1.541 57.445 56.400 -0.826 0.000 0.801 418 E CB -0.206 28.789 29.700 -1.176 0.000 0.743 418 E HN 0.424 nan 8.360 nan 0.000 0.453 419 L N 1.075 122.176 121.223 -0.204 0.000 2.156 419 L HA -0.144 4.205 4.340 0.014 0.000 0.208 419 L C 2.367 179.196 176.870 -0.069 0.000 1.095 419 L CA 1.704 56.476 54.840 -0.114 0.000 0.770 419 L CB -0.542 41.469 42.059 -0.079 0.000 0.914 419 L HN 0.113 nan 8.230 nan 0.000 0.439 420 Q N -0.290 119.481 119.800 -0.048 0.000 2.020 420 Q HA -0.186 4.162 4.340 0.014 0.000 0.202 420 Q C 2.079 178.087 176.000 0.014 0.000 0.982 420 Q CA 2.243 58.039 55.803 -0.012 0.000 0.838 420 Q CB -0.516 28.232 28.738 0.017 0.000 0.899 420 Q HN 0.581 nan 8.270 nan 0.000 0.423 421 L N -0.125 121.125 121.223 0.045 0.000 2.093 421 L HA -0.144 4.205 4.340 0.014 0.000 0.208 421 L C 2.407 179.327 176.870 0.083 0.000 1.085 421 L CA 1.487 56.403 54.840 0.126 0.000 0.755 421 L CB -0.384 41.741 42.059 0.110 0.000 0.904 421 L HN 0.210 nan 8.230 nan 0.000 0.435 422 K N 0.029 120.433 120.400 0.006 0.000 2.148 422 K HA -0.111 4.217 4.320 0.014 0.000 0.204 422 K C 2.016 178.608 176.600 -0.013 0.000 1.050 422 K CA 1.051 57.334 56.287 -0.006 0.000 0.942 422 K CB 0.012 32.487 32.500 -0.041 0.000 0.724 422 K HN 0.242 nan 8.250 nan 0.000 0.446 423 L N -0.014 121.191 121.223 -0.030 0.000 2.202 423 L HA -0.025 4.323 4.340 0.014 0.000 0.205 423 L C 1.979 178.797 176.870 -0.087 0.000 1.083 423 L CA 0.554 55.363 54.840 -0.051 0.000 0.790 423 L CB -0.111 41.914 42.059 -0.056 0.000 0.942 423 L HN 0.123 nan 8.230 nan 0.000 0.452 424 N N -0.956 117.671 118.700 -0.122 0.000 2.424 424 N HA -0.082 4.666 4.740 0.014 0.000 0.178 424 N C 0.334 175.554 175.510 -0.483 0.000 1.060 424 N CA 0.766 53.634 53.050 -0.303 0.000 0.901 424 N CB 0.341 38.629 38.487 -0.333 0.000 0.979 424 N HN 0.272 nan 8.380 nan 0.000 0.451 425 H N -1.082 117.962 119.070 -0.044 0.000 2.712 425 H HA 0.229 4.793 4.556 0.013 0.000 0.226 425 H C -1.871 173.437 175.328 -0.033 0.000 1.422 425 H CA -0.956 55.066 56.048 -0.042 0.000 1.270 425 H CB 1.371 31.103 29.762 -0.050 0.000 1.891 425 H HN 0.234 nan 8.280 nan 0.000 0.518 426 P HA -0.111 nan 4.420 nan 0.000 0.218 426 P C 1.190 178.505 177.300 0.025 0.000 1.149 426 P CA 1.010 64.124 63.100 0.022 0.000 0.817 426 P CB 0.630 32.328 31.700 -0.004 0.000 0.785 427 E N -0.301 119.915 120.200 0.027 0.000 2.516 427 E HA 0.024 4.382 4.350 0.014 0.000 0.199 427 E C 0.196 176.807 176.600 0.018 0.000 1.069 427 E CA 0.434 56.845 56.400 0.018 0.000 0.876 427 E CB -0.620 29.087 29.700 0.013 0.000 0.843 427 E HN 0.096 nan 8.360 nan 0.000 0.530 428 S N 0.304 116.021 115.700 0.028 0.000 2.567 428 S HA 0.169 4.647 4.470 0.014 0.000 0.262 428 S C -0.343 174.258 174.600 0.002 0.000 1.237 428 S CA -0.477 57.723 58.200 0.000 0.000 1.093 428 S CB 0.866 64.047 63.200 -0.031 0.000 1.095 428 S HN 0.084 nan 8.310 nan 0.000 0.489 429 S N 3.514 119.215 115.700 0.001 0.000 2.737 429 S HA -0.041 4.437 4.470 0.014 0.000 0.315 429 S C 0.755 175.360 174.600 0.008 0.000 1.236 429 S CA 0.402 58.606 58.200 0.007 0.000 1.093 429 S CB -0.129 63.073 63.200 0.002 0.000 0.832 429 S HN 0.680 nan 8.310 nan 0.000 0.507 430 Q N 1.503 121.321 119.800 0.030 0.000 2.502 430 Q HA -0.201 4.147 4.340 0.014 0.000 0.273 430 Q C 0.497 176.518 176.000 0.035 0.000 1.127 430 Q CA 0.764 56.595 55.803 0.048 0.000 0.952 430 Q CB -2.093 26.664 28.738 0.031 0.000 1.333 430 Q HN 0.807 nan 8.270 nan 0.000 0.494 431 L N -0.568 120.670 121.223 0.025 0.000 2.083 431 L HA -0.099 4.249 4.340 0.014 0.000 0.209 431 L C 1.826 178.716 176.870 0.033 0.000 1.083 431 L CA 2.249 57.074 54.840 -0.026 0.000 0.752 431 L CB -0.545 41.461 42.059 -0.089 0.000 0.899 431 L HN 0.376 nan 8.230 nan 0.000 0.433 432 F N 0.608 120.528 119.950 -0.050 0.000 2.069 432 F HA -0.242 4.293 4.527 0.013 0.000 0.298 432 F C 2.347 178.144 175.800 -0.005 0.000 1.113 432 F CA 1.712 59.700 58.000 -0.020 0.000 1.214 432 F CB -0.991 38.013 39.000 0.007 0.000 0.978 432 F HN 0.166 nan 8.300 nan 0.000 0.474 433 A N 0.323 123.107 122.820 -0.059 0.000 1.883 433 A HA -0.236 4.092 4.320 0.014 0.000 0.217 433 A C 2.291 179.801 177.584 -0.123 0.000 1.186 433 A CA 2.047 53.995 52.037 -0.149 0.000 0.624 433 A CB -0.762 18.219 19.000 -0.033 0.000 0.822 433 A HN 0.493 nan 8.150 nan 0.000 0.444 434 K N -1.014 119.339 120.400 -0.078 0.000 2.097 434 K HA -0.110 4.218 4.320 0.014 0.000 0.206 434 K C 1.887 178.443 176.600 -0.074 0.000 1.049 434 K CA 1.298 57.545 56.287 -0.067 0.000 0.933 434 K CB -0.359 32.095 32.500 -0.077 0.000 0.717 434 K HN 0.379 nan 8.250 nan 0.000 0.442 435 L N 1.538 122.687 121.223 -0.123 0.000 2.093 435 L HA -0.101 4.247 4.340 0.014 0.000 0.208 435 L C 1.845 178.713 176.870 -0.004 0.000 1.085 435 L CA 1.470 56.227 54.840 -0.139 0.000 0.755 435 L CB -0.409 41.512 42.059 -0.229 0.000 0.904 435 L HN 0.119 nan 8.230 nan 0.000 0.435 436 L N -1.138 120.032 121.223 -0.089 0.000 2.131 436 L HA -0.215 4.133 4.340 0.014 0.000 0.210 436 L C 2.519 179.409 176.870 0.033 0.000 1.092 436 L CA 1.091 55.909 54.840 -0.037 0.000 0.759 436 L CB -0.591 41.332 42.059 -0.226 0.000 0.903 436 L HN 0.396 nan 8.230 nan 0.000 0.435 437 Q N -0.318 119.491 119.800 0.014 0.000 2.172 437 Q HA -0.124 4.224 4.340 0.014 0.000 0.200 437 Q C 2.033 178.101 176.000 0.114 0.000 0.964 437 Q CA 0.684 56.515 55.803 0.046 0.000 0.855 437 Q CB 0.005 28.757 28.738 0.023 0.000 0.918 437 Q HN 0.282 nan 8.270 nan 0.000 0.444 438 K N 0.739 121.240 120.400 0.168 0.000 2.280 438 K HA -0.058 4.271 4.320 0.014 0.000 0.202 438 K C 1.691 178.480 176.600 0.314 0.000 1.047 438 K CA 0.955 57.420 56.287 0.296 0.000 0.942 438 K CB -0.136 32.627 32.500 0.438 0.000 0.739 438 K HN 0.310 nan 8.250 nan 0.000 0.457 439 M N 0.700 120.464 119.600 0.275 0.000 2.549 439 M HA -0.129 4.359 4.480 0.014 0.000 0.260 439 M C 1.906 178.279 176.300 0.122 0.000 1.076 439 M CA 1.354 56.778 55.300 0.206 0.000 1.090 439 M CB -0.261 32.447 32.600 0.179 0.000 1.418 439 M HN 0.230 nan 8.290 nan 0.000 0.486 440 T N -2.610 112.012 114.554 0.113 0.000 2.809 440 T HA -0.097 4.261 4.350 0.014 0.000 0.260 440 T C 1.107 175.853 174.700 0.077 0.000 1.039 440 T CA 1.535 63.684 62.100 0.081 0.000 1.141 440 T CB -0.435 68.472 68.868 0.065 0.000 0.869 440 T HN 0.280 nan 8.240 nan 0.000 0.437 441 D N 1.733 122.199 120.400 0.111 0.000 2.133 441 D HA -0.065 4.583 4.640 0.014 0.000 0.195 441 D C 2.055 178.330 176.300 -0.042 0.000 0.997 441 D CA 1.097 55.159 54.000 0.104 0.000 0.840 441 D CB -0.500 40.464 40.800 0.274 0.000 0.947 441 D HN 0.350 nan 8.370 nan 0.000 0.452 442 L N 0.179 121.350 121.223 -0.087 0.000 2.027 442 L HA -0.098 4.251 4.340 0.014 0.000 0.206 442 L C 2.540 179.359 176.870 -0.084 0.000 1.074 442 L CA 0.923 55.620 54.840 -0.237 0.000 0.745 442 L CB -0.249 41.701 42.059 -0.181 0.000 0.898 442 L HN -0.023 nan 8.230 nan 0.000 0.433 443 R N -0.212 120.295 120.500 0.012 0.000 2.117 443 R HA -0.201 4.147 4.340 0.014 0.000 0.243 443 R C 2.176 178.528 176.300 0.087 0.000 1.143 443 R CA 1.194 57.349 56.100 0.091 0.000 0.968 443 R CB -0.615 29.769 30.300 0.139 0.000 0.863 443 R HN 0.454 nan 8.270 nan 0.000 0.444 444 Q N 0.629 120.453 119.800 0.041 0.000 2.046 444 Q HA -0.021 4.327 4.340 0.014 0.000 0.200 444 Q C 2.282 178.289 176.000 0.012 0.000 0.975 444 Q CA 1.247 57.071 55.803 0.035 0.000 0.836 444 Q CB -0.171 28.584 28.738 0.029 0.000 0.896 444 Q HN 0.319 nan 8.270 nan 0.000 0.428 445 I N -0.044 120.491 120.570 -0.058 0.000 2.361 445 I HA -0.244 3.934 4.170 0.014 0.000 0.251 445 I C 2.283 178.386 176.117 -0.024 0.000 1.133 445 I CA 0.493 61.726 61.300 -0.112 0.000 1.413 445 I CB -0.200 37.617 38.000 -0.306 0.000 1.073 445 I HN -0.044 nan 8.210 nan 0.000 0.424 446 V N 0.758 120.701 119.914 0.049 0.000 2.270 446 V HA -0.291 3.837 4.120 0.014 0.000 0.245 446 V C 2.704 178.905 176.094 0.178 0.000 1.043 446 V CA 2.549 64.947 62.300 0.164 0.000 1.014 446 V CB -1.331 30.553 31.823 0.102 0.000 0.645 446 V HN 0.612 nan 8.190 nan 0.000 0.447 447 T N -0.880 113.759 114.554 0.143 0.000 2.665 447 T HA -0.330 4.028 4.350 0.014 0.000 0.268 447 T C 1.763 176.537 174.700 0.125 0.000 1.035 447 T CA 1.959 64.149 62.100 0.150 0.000 1.151 447 T CB -0.502 68.453 68.868 0.146 0.000 0.862 447 T HN 0.608 nan 8.240 nan 0.000 0.438 448 E N 0.416 120.675 120.200 0.099 0.000 2.153 448 E HA -0.252 4.106 4.350 0.014 0.000 0.194 448 E C 2.165 178.826 176.600 0.103 0.000 0.988 448 E CA 1.092 57.537 56.400 0.074 0.000 0.811 448 E CB -0.199 29.526 29.700 0.041 0.000 0.746 448 E HN 0.812 nan 8.360 nan 0.000 0.466 449 H N -0.597 118.507 119.070 0.057 0.000 2.363 449 H HA -0.030 4.535 4.556 0.014 0.000 0.301 449 H C 1.946 177.386 175.328 0.187 0.000 1.074 449 H CA 1.633 57.756 56.048 0.126 0.000 1.354 449 H CB -0.078 29.773 29.762 0.147 0.000 1.397 449 H HN 0.021 nan 8.280 nan 0.000 0.516 450 V N 0.867 120.929 119.914 0.247 0.000 2.332 450 V HA -0.311 3.817 4.120 0.014 0.000 0.248 450 V C 2.240 178.355 176.094 0.035 0.000 1.055 450 V CA 2.303 64.704 62.300 0.168 0.000 1.038 450 V CB -0.478 31.463 31.823 0.196 0.000 0.651 450 V HN 0.578 nan 8.190 nan 0.000 0.450 451 Q N -0.962 118.861 119.800 0.038 0.000 2.084 451 Q HA -0.222 4.126 4.340 0.014 0.000 0.202 451 Q C 2.249 178.223 176.000 -0.044 0.000 0.978 451 Q CA 1.774 57.578 55.803 0.002 0.000 0.844 451 Q CB -0.295 28.452 28.738 0.016 0.000 0.898 451 Q HN 0.548 nan 8.270 nan 0.000 0.426 452 L N 0.409 121.599 121.223 -0.054 0.000 2.141 452 L HA -0.128 4.221 4.340 0.014 0.000 0.209 452 L C 1.917 178.699 176.870 -0.146 0.000 1.094 452 L CA 1.147 55.936 54.840 -0.086 0.000 0.763 452 L CB -0.226 41.818 42.059 -0.024 0.000 0.908 452 L HN 0.242 nan 8.230 nan 0.000 0.437 453 L N -0.638 120.480 121.223 -0.175 0.000 2.156 453 L HA -0.110 4.238 4.340 0.014 0.000 0.208 453 L C 2.064 178.829 176.870 -0.176 0.000 1.095 453 L CA 1.520 56.241 54.840 -0.198 0.000 0.770 453 L CB -0.708 41.148 42.059 -0.339 0.000 0.914 453 L HN 0.505 nan 8.230 nan 0.000 0.439 454 Q N -1.624 118.096 119.800 -0.134 0.000 2.415 454 Q HA -0.007 4.341 4.340 0.014 0.000 0.206 454 Q C 1.794 177.736 176.000 -0.096 0.000 0.946 454 Q CA 0.002 55.747 55.803 -0.098 0.000 0.951 454 Q CB 0.632 29.338 28.738 -0.054 0.000 1.026 454 Q HN 0.296 nan 8.270 nan 0.000 0.510 455 V N -0.242 119.595 119.914 -0.128 0.000 2.922 455 V HA -0.108 4.021 4.120 0.014 0.000 0.242 455 V C 1.776 177.756 176.094 -0.191 0.000 1.094 455 V CA 0.508 62.722 62.300 -0.144 0.000 1.106 455 V CB 0.116 31.846 31.823 -0.155 0.000 0.799 455 V HN 0.332 nan 8.190 nan 0.000 0.474 456 I N 1.779 122.199 120.570 -0.251 0.000 2.113 456 I HA -0.231 3.948 4.170 0.014 0.000 0.238 456 I C 2.509 178.514 176.117 -0.187 0.000 1.070 456 I CA 2.251 63.360 61.300 -0.318 0.000 1.332 456 I CB -1.247 36.469 38.000 -0.474 0.000 1.044 456 I HN 0.480 nan 8.210 nan 0.000 0.402 457 K N 1.259 121.581 120.400 -0.129 0.000 2.362 457 K HA -0.171 4.157 4.320 0.014 0.000 0.200 457 K C 1.950 178.511 176.600 -0.064 0.000 1.046 457 K CA 1.404 57.648 56.287 -0.071 0.000 0.952 457 K CB -0.246 32.227 32.500 -0.046 0.000 0.753 457 K HN 0.206 nan 8.250 nan 0.000 0.466 458 K N 0.492 120.844 120.400 -0.081 0.000 2.128 458 K HA -0.008 4.320 4.320 0.014 0.000 0.202 458 K C 0.984 177.544 176.600 -0.067 0.000 1.050 458 K CA 1.383 57.631 56.287 -0.065 0.000 0.966 458 K CB 0.244 32.704 32.500 -0.065 0.000 0.759 458 K HN 0.377 nan 8.250 nan 0.000 0.454 459 T N -1.190 113.310 114.554 -0.090 0.000 3.092 459 T HA 0.242 4.600 4.350 0.014 0.000 0.258 459 T C 0.112 174.767 174.700 -0.075 0.000 1.031 459 T CA -0.556 61.494 62.100 -0.084 0.000 0.925 459 T CB 0.316 69.123 68.868 -0.101 0.000 1.036 459 T HN -0.060 nan 8.240 nan 0.000 0.544 460 E N 1.680 121.839 120.200 -0.069 0.000 2.254 460 E HA 0.434 4.792 4.350 0.014 0.000 0.258 460 E C 1.025 177.612 176.600 -0.022 0.000 1.033 460 E CA -0.261 56.114 56.400 -0.042 0.000 0.893 460 E CB 1.651 31.330 29.700 -0.035 0.000 1.204 460 E HN 0.311 nan 8.360 nan 0.000 0.425 461 T N -3.293 111.256 114.554 -0.008 0.000 3.023 461 T HA 0.036 4.395 4.350 0.014 0.000 0.249 461 T C 0.519 175.217 174.700 -0.004 0.000 1.050 461 T CA -0.073 62.023 62.100 -0.006 0.000 1.088 461 T CB 0.014 68.880 68.868 -0.004 0.000 0.946 461 T HN 0.286 nan 8.240 nan 0.000 0.480 462 D N 1.455 121.854 120.400 -0.001 0.000 2.348 462 D HA 0.243 4.891 4.640 0.014 0.000 0.253 462 D C -0.365 175.942 176.300 0.011 0.000 1.161 462 D CA -0.034 53.967 54.000 0.002 0.000 0.876 462 D CB 0.403 41.202 40.800 -0.002 0.000 1.160 462 D HN 0.063 nan 8.370 nan 0.000 0.459 463 M N 3.375 122.981 119.600 0.011 0.000 2.125 463 M HA 0.281 4.769 4.480 0.014 0.000 0.321 463 M C -0.733 175.579 176.300 0.019 0.000 0.983 463 M CA -0.490 54.820 55.300 0.016 0.000 0.934 463 M CB 0.908 33.513 32.600 0.008 0.000 1.542 463 M HN 0.489 nan 8.290 nan 0.000 0.424 464 S N 4.604 120.324 115.700 0.034 0.000 3.225 464 S HA 0.337 4.815 4.470 0.014 0.000 0.128 464 S C -1.783 172.855 174.600 0.064 0.000 0.806 464 S CA -0.492 57.725 58.200 0.029 0.000 0.814 464 S CB -0.130 63.085 63.200 0.025 0.000 1.476 464 S HN 0.599 nan 8.310 nan 0.000 0.608 465 L N 3.179 124.440 121.223 0.064 0.000 2.346 465 L HA 0.625 4.973 4.340 0.014 0.000 0.274 465 L C 0.006 176.932 176.870 0.093 0.000 1.007 465 L CA -0.703 54.216 54.840 0.132 0.000 0.818 465 L CB 1.296 43.447 42.059 0.152 0.000 1.284 465 L HN 0.473 nan 8.230 nan 0.000 0.424 466 H N 3.255 122.386 119.070 0.102 0.000 3.026 466 H HA 0.058 4.621 4.556 0.012 0.000 0.289 466 H C -1.572 173.803 175.328 0.079 0.000 1.022 466 H CA -0.851 55.249 56.048 0.088 0.000 1.477 466 H CB 0.404 30.217 29.762 0.086 0.000 1.510 466 H HN 0.362 nan 8.280 nan 0.000 0.535 467 P HA -0.235 nan 4.420 nan 0.000 0.218 467 P C 1.306 178.667 177.300 0.102 0.000 1.147 467 P CA 0.967 64.122 63.100 0.091 0.000 0.827 467 P CB 0.287 32.019 31.700 0.054 0.000 0.778 468 L N -1.674 119.624 121.223 0.126 0.000 2.022 468 L HA -0.076 4.272 4.340 0.014 0.000 0.204 468 L C 2.318 179.240 176.870 0.086 0.000 1.076 468 L CA 1.542 56.430 54.840 0.081 0.000 0.749 468 L CB -0.943 41.148 42.059 0.053 0.000 0.903 468 L HN -0.155 nan 8.230 nan 0.000 0.439 469 L N -0.823 120.482 121.223 0.137 0.000 2.027 469 L HA -0.230 4.118 4.340 0.014 0.000 0.206 469 L C 2.637 179.733 176.870 0.377 0.000 1.074 469 L CA 1.427 56.389 54.840 0.204 0.000 0.745 469 L CB -0.507 41.735 42.059 0.306 0.000 0.898 469 L HN 0.441 nan 8.230 nan 0.000 0.433 470 Q N -0.246 119.741 119.800 0.311 0.000 2.234 470 Q HA -0.265 4.083 4.340 0.014 0.000 0.206 470 Q C 1.895 178.003 176.000 0.180 0.000 0.980 470 Q CA 1.566 57.515 55.803 0.243 0.000 0.869 470 Q CB 0.158 28.989 28.738 0.155 0.000 0.912 470 Q HN 0.455 nan 8.270 nan 0.000 0.436 471 E N -0.933 119.347 120.200 0.133 0.000 2.460 471 E HA -0.010 4.348 4.350 0.014 0.000 0.200 471 E C 1.196 177.820 176.600 0.040 0.000 1.011 471 E CA -0.076 56.371 56.400 0.078 0.000 0.912 471 E CB 0.429 30.161 29.700 0.053 0.000 0.953 471 E HN 0.274 nan 8.360 nan 0.000 0.494 472 I N 0.052 120.636 120.570 0.023 0.000 2.852 472 I HA -0.107 4.072 4.170 0.014 0.000 0.264 472 I C 1.181 177.205 176.117 -0.154 0.000 1.179 472 I CA 0.596 61.839 61.300 -0.096 0.000 1.480 472 I CB 0.046 37.964 38.000 -0.136 0.000 1.111 472 I HN 0.137 nan 8.210 nan 0.000 0.441 473 Y N 1.068 121.335 120.300 -0.054 0.000 2.483 473 Y HA -0.123 4.435 4.550 0.013 0.000 0.291 473 Y C 1.444 177.316 175.900 -0.047 0.000 1.143 473 Y CA 0.675 58.738 58.100 -0.062 0.000 1.289 473 Y CB -0.483 37.985 38.460 0.013 0.000 0.983 473 Y HN 0.009 nan 8.280 nan 0.000 0.556 474 K N 1.882 122.345 120.400 0.105 0.000 2.447 474 K HA -0.133 4.196 4.320 0.014 0.000 0.281 474 K C -0.080 176.557 176.600 0.061 0.000 1.031 474 K CA 0.293 56.624 56.287 0.074 0.000 1.019 474 K CB 0.000 32.533 32.500 0.055 0.000 0.918 474 K HN 0.207 nan 8.250 nan 0.000 0.476 475 D N 2.960 123.418 120.400 0.097 0.000 2.904 475 D HA -0.220 4.428 4.640 0.014 0.000 0.231 475 D C -1.564 174.868 176.300 0.219 0.000 1.185 475 D CA 0.960 55.046 54.000 0.142 0.000 0.783 475 D CB -0.386 40.494 40.800 0.134 0.000 0.961 475 D HN 0.511 nan 8.370 nan 0.000 0.409 476 L N 2.455 123.802 121.223 0.207 0.000 2.455 476 L HA 0.524 4.873 4.340 0.014 0.000 0.264 476 L C -0.388 176.623 176.870 0.236 0.000 0.968 476 L CA -0.823 54.160 54.840 0.238 0.000 0.827 476 L CB 1.656 43.666 42.059 -0.083 0.000 1.317 476 L HN 0.128 nan 8.230 nan 0.000 0.407 477 Y N 0.000 120.421 120.300 0.202 0.000 2.660 477 Y HA 0.000 4.559 4.550 0.015 0.000 0.201 477 Y CA 0.000 58.166 58.100 0.110 0.000 1.940 477 Y CB 0.000 38.498 38.460 0.063 0.000 1.050 477 Y HN 0.000 nan 8.280 nan 0.000 0.758