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 4prg_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 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 0.000 176.598 176.600 -0.004 0.000 1.382 207 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 207 E CB 0.000 29.700 29.700 0.000 0.000 0.812 208 S N 3.419 119.113 115.700 -0.010 0.000 2.401 208 S HA -0.351 4.119 4.470 -0.001 0.000 0.236 208 S C 2.107 176.701 174.600 -0.009 0.000 1.058 208 S CA 1.829 60.020 58.200 -0.014 0.000 1.151 208 S CB -0.845 62.345 63.200 -0.017 0.000 1.049 208 S HN 0.847 nan 8.310 nan 0.000 0.432 209 A N 1.961 124.776 122.820 -0.007 0.000 1.986 209 A HA -0.166 4.153 4.320 -0.001 0.000 0.220 209 A C 1.997 179.581 177.584 0.000 0.000 1.171 209 A CA 1.899 53.934 52.037 -0.005 0.000 0.640 209 A CB -0.899 18.098 19.000 -0.005 0.000 0.811 209 A HN 0.651 nan 8.150 nan 0.000 0.451 210 D N -0.575 119.826 120.400 0.002 0.000 2.289 210 D HA 0.033 4.673 4.640 -0.001 0.000 0.207 210 D C 1.918 178.227 176.300 0.016 0.000 0.966 210 D CA 0.554 54.559 54.000 0.007 0.000 0.868 210 D CB -0.029 40.774 40.800 0.006 0.000 0.943 210 D HN 0.474 nan 8.370 nan 0.000 0.514 211 L N 0.506 121.735 121.223 0.011 0.000 2.068 211 L HA -0.055 4.284 4.340 -0.001 0.000 0.204 211 L C 2.452 179.333 176.870 0.019 0.000 1.076 211 L CA 0.614 55.463 54.840 0.015 0.000 0.753 211 L CB -0.180 41.878 42.059 -0.002 0.000 0.910 211 L HN -0.159 nan 8.230 nan 0.000 0.439 212 R N 0.483 120.986 120.500 0.005 0.000 2.127 212 R HA -0.138 4.201 4.340 -0.001 0.000 0.238 212 R C 2.194 178.510 176.300 0.027 0.000 1.134 212 R CA 1.432 57.533 56.100 0.002 0.000 0.975 212 R CB -1.105 29.188 30.300 -0.011 0.000 0.865 212 R HN 0.389 nan 8.270 nan 0.000 0.447 213 A N 1.479 124.319 122.820 0.034 0.000 1.835 213 A HA -0.157 4.163 4.320 -0.001 0.000 0.215 213 A C 2.182 179.829 177.584 0.104 0.000 1.199 213 A CA 1.330 53.399 52.037 0.054 0.000 0.615 213 A CB -0.808 18.209 19.000 0.029 0.000 0.838 213 A HN 0.228 nan 8.150 nan 0.000 0.444 214 L N 0.080 121.359 121.223 0.094 0.000 1.978 214 L HA -0.198 4.142 4.340 -0.001 0.000 0.218 214 L C 2.539 179.502 176.870 0.155 0.000 1.075 214 L CA 2.499 57.424 54.840 0.142 0.000 0.767 214 L CB -1.419 40.699 42.059 0.099 0.000 0.890 214 L HN 0.475 nan 8.230 nan 0.000 0.434 215 A N -0.276 122.604 122.820 0.100 0.000 1.953 215 A HA -0.341 3.979 4.320 -0.001 0.000 0.212 215 A C 2.159 179.819 177.584 0.128 0.000 1.250 215 A CA 2.595 54.685 52.037 0.089 0.000 0.726 215 A CB -1.087 17.933 19.000 0.033 0.000 0.837 215 A HN 0.475 nan 8.150 nan 0.000 0.481 216 K N -0.777 119.679 120.400 0.094 0.000 2.184 216 K HA -0.273 4.046 4.320 -0.001 0.000 0.210 216 K C 1.820 178.558 176.600 0.231 0.000 1.048 216 K CA 2.233 58.596 56.287 0.127 0.000 0.931 216 K CB -0.849 31.700 32.500 0.081 0.000 0.718 216 K HN 0.838 nan 8.250 nan 0.000 0.465 217 H N 0.096 119.233 119.070 0.111 0.000 2.321 217 H HA 0.008 4.564 4.556 -0.001 0.000 0.300 217 H C 1.590 176.997 175.328 0.132 0.000 1.087 217 H CA 1.781 57.890 56.048 0.100 0.000 1.319 217 H CB -0.258 29.537 29.762 0.056 0.000 1.379 217 H HN 0.153 nan 8.280 nan 0.000 0.501 218 L N -0.760 120.411 121.223 -0.085 0.000 2.275 218 L HA -0.134 4.205 4.340 -0.001 0.000 0.215 218 L C 2.078 179.096 176.870 0.247 0.000 1.119 218 L CA 0.815 55.619 54.840 -0.060 0.000 0.790 218 L CB -0.562 41.558 42.059 0.103 0.000 0.919 218 L HN 0.266 nan 8.230 nan 0.000 0.443 219 Y N 1.946 122.321 120.300 0.125 0.000 2.034 219 Y HA -0.335 4.215 4.550 -0.000 0.000 0.269 219 Y C 2.518 178.551 175.900 0.222 0.000 1.125 219 Y CA 1.979 60.191 58.100 0.188 0.000 1.097 219 Y CB -0.498 38.040 38.460 0.130 0.000 0.978 219 Y HN 0.353 nan 8.280 nan 0.000 0.480 220 D N -0.721 119.805 120.400 0.211 0.000 2.170 220 D HA -0.234 4.406 4.640 -0.001 0.000 0.193 220 D C 2.169 178.504 176.300 0.058 0.000 1.004 220 D CA 1.833 55.882 54.000 0.082 0.000 0.860 220 D CB -0.827 40.054 40.800 0.135 0.000 0.931 220 D HN 0.356 nan 8.370 nan 0.000 0.448 221 S N 0.378 116.135 115.700 0.096 0.000 2.365 221 S HA -0.236 4.234 4.470 -0.001 0.000 0.221 221 S C 1.805 176.578 174.600 0.288 0.000 1.037 221 S CA 1.162 59.430 58.200 0.113 0.000 1.060 221 S CB -0.847 62.332 63.200 -0.034 0.000 0.974 221 S HN 0.336 nan 8.310 nan 0.000 0.427 222 Y N 2.466 122.984 120.300 0.363 0.000 2.181 222 Y HA -0.227 4.323 4.550 -0.001 0.000 0.284 222 Y C 1.964 177.952 175.900 0.147 0.000 1.179 222 Y CA 1.058 59.338 58.100 0.300 0.000 1.179 222 Y CB -0.534 37.961 38.460 0.059 0.000 0.973 222 Y HN 0.153 nan 8.280 nan 0.000 0.519 223 I N 0.510 121.051 120.570 -0.048 0.000 2.127 223 I HA -0.320 3.849 4.170 -0.001 0.000 0.241 223 I C 2.010 178.052 176.117 -0.126 0.000 1.075 223 I CA 1.859 63.047 61.300 -0.186 0.000 1.334 223 I CB -1.223 36.671 38.000 -0.176 0.000 1.040 223 I HN 0.274 nan 8.210 nan 0.000 0.405 224 K N 0.149 120.508 120.400 -0.069 0.000 2.486 224 K HA 0.044 4.363 4.320 -0.001 0.000 0.194 224 K C 1.862 178.368 176.600 -0.157 0.000 1.033 224 K CA 0.574 56.811 56.287 -0.084 0.000 1.004 224 K CB 0.063 32.536 32.500 -0.044 0.000 0.798 224 K HN 0.167 nan 8.250 nan 0.000 0.495 225 S N -0.027 115.524 115.700 -0.248 0.000 2.497 225 S HA 0.197 4.667 4.470 -0.001 0.000 0.221 225 S C -0.106 173.963 174.600 -0.886 0.000 1.037 225 S CA 0.005 57.857 58.200 -0.580 0.000 0.920 225 S CB 0.252 63.007 63.200 -0.742 0.000 0.800 225 S HN 0.073 nan 8.310 nan 0.000 0.505 226 F N 0.988 120.789 119.950 -0.249 0.000 2.529 226 F HA 0.467 4.993 4.527 -0.001 0.000 0.320 226 F C -2.257 173.377 175.800 -0.277 0.000 1.118 226 F CA -2.220 55.600 58.000 -0.300 0.000 0.915 226 F CB 1.387 40.100 39.000 -0.479 0.000 1.161 226 F HN -0.169 nan 8.300 nan 0.000 0.445 227 P HA -0.020 nan 4.420 nan 0.000 0.214 227 P C 0.231 177.508 177.300 -0.037 0.000 1.167 227 P CA 0.597 63.673 63.100 -0.040 0.000 0.882 227 P CB 0.430 32.116 31.700 -0.022 0.000 0.777 228 L N 1.862 123.075 121.223 -0.016 0.000 2.451 228 L HA 0.109 4.448 4.340 -0.001 0.000 0.272 228 L C 0.544 177.388 176.870 -0.045 0.000 1.258 228 L CA 0.190 55.022 54.840 -0.012 0.000 1.132 228 L CB -1.424 40.642 42.059 0.012 0.000 1.361 228 L HN 0.053 nan 8.230 nan 0.000 0.438 229 T N -1.289 113.230 114.554 -0.058 0.000 2.856 229 T HA 0.049 4.398 4.350 -0.001 0.000 0.306 229 T C 1.332 176.048 174.700 0.027 0.000 1.062 229 T CA -0.475 61.590 62.100 -0.059 0.000 1.083 229 T CB 0.826 69.672 68.868 -0.037 0.000 0.984 229 T HN 0.528 nan 8.240 nan 0.000 0.542 230 K N 0.860 121.311 120.400 0.085 0.000 2.063 230 K HA -0.180 4.140 4.320 -0.001 0.000 0.208 230 K C 2.455 179.109 176.600 0.089 0.000 1.048 230 K CA 1.399 57.748 56.287 0.104 0.000 0.928 230 K CB -0.888 31.699 32.500 0.146 0.000 0.713 230 K HN 0.763 nan 8.250 nan 0.000 0.442 231 A N 1.698 124.573 122.820 0.092 0.000 1.892 231 A HA -0.250 4.069 4.320 -0.001 0.000 0.218 231 A C 2.109 179.729 177.584 0.060 0.000 1.188 231 A CA 2.058 54.143 52.037 0.080 0.000 0.631 231 A CB -0.530 18.523 19.000 0.088 0.000 0.822 231 A HN 0.412 nan 8.150 nan 0.000 0.447 232 K N -0.767 119.662 120.400 0.048 0.000 2.044 232 K HA 0.070 4.390 4.320 -0.001 0.000 0.204 232 K C 2.168 178.799 176.600 0.051 0.000 1.049 232 K CA 0.959 57.271 56.287 0.042 0.000 0.945 232 K CB -0.310 32.208 32.500 0.030 0.000 0.724 232 K HN 0.334 nan 8.250 nan 0.000 0.440 233 A N 1.681 124.535 122.820 0.057 0.000 2.076 233 A HA -0.151 4.168 4.320 -0.001 0.000 0.220 233 A C 1.876 179.507 177.584 0.078 0.000 1.160 233 A CA 1.232 53.313 52.037 0.073 0.000 0.653 233 A CB -0.319 18.726 19.000 0.075 0.000 0.801 233 A HN 0.239 nan 8.150 nan 0.000 0.455 234 R N -0.678 119.863 120.500 0.069 0.000 2.173 234 R HA 0.197 4.537 4.340 -0.001 0.000 0.208 234 R C 1.945 178.271 176.300 0.043 0.000 1.035 234 R CA 1.046 57.183 56.100 0.062 0.000 1.004 234 R CB -1.323 29.015 30.300 0.063 0.000 0.917 234 R HN 0.446 nan 8.270 nan 0.000 0.462 235 A N 0.607 123.452 122.820 0.042 0.000 2.235 235 A HA 0.121 4.441 4.320 -0.001 0.000 0.208 235 A C 1.562 179.161 177.584 0.024 0.000 1.172 235 A CA 0.505 52.560 52.037 0.030 0.000 0.786 235 A CB -0.403 18.616 19.000 0.032 0.000 0.804 235 A HN 0.193 nan 8.150 nan 0.000 0.479 236 I N -1.681 118.908 120.570 0.031 0.000 4.154 236 I HA 0.141 4.310 4.170 -0.001 0.000 0.334 236 I C 1.391 177.506 176.117 -0.003 0.000 1.371 236 I CA 0.200 61.517 61.300 0.029 0.000 1.110 236 I CB 0.409 38.447 38.000 0.062 0.000 1.085 236 I HN 0.216 nan 8.210 nan 0.000 0.398 237 L N -0.031 121.184 121.223 -0.012 0.000 2.362 237 L HA 0.122 4.461 4.340 -0.001 0.000 0.204 237 L C 1.699 178.511 176.870 -0.097 0.000 1.060 237 L CA 0.403 55.199 54.840 -0.074 0.000 0.827 237 L CB -0.237 41.822 42.059 0.000 0.000 1.027 237 L HN 0.284 nan 8.230 nan 0.000 0.474 238 T N -2.127 112.400 114.554 -0.045 0.000 2.652 238 T HA 0.142 4.491 4.350 -0.001 0.000 0.319 238 T C 1.089 175.755 174.700 -0.056 0.000 1.029 238 T CA 0.127 62.201 62.100 -0.043 0.000 0.990 238 T CB 1.098 69.956 68.868 -0.016 0.000 1.098 238 T HN 0.209 nan 8.240 nan 0.000 0.520 239 G N -0.455 108.316 108.800 -0.047 0.000 2.939 239 G HA2 0.116 4.076 3.960 -0.001 0.000 0.216 239 G HA3 0.116 4.076 3.960 -0.001 0.000 0.216 239 G C 1.288 176.170 174.900 -0.029 0.000 1.125 239 G CA -0.352 44.720 45.100 -0.047 0.000 0.766 239 G HN 0.555 nan 8.290 nan 0.000 0.541 240 K N 1.683 122.071 120.400 -0.020 0.000 1.974 240 K HA -0.117 4.203 4.320 -0.001 0.000 0.231 240 K C 1.241 177.836 176.600 -0.009 0.000 1.035 240 K CA 1.400 57.680 56.287 -0.012 0.000 1.044 240 K CB -1.843 30.654 32.500 -0.005 0.000 0.738 240 K HN 0.330 nan 8.250 nan 0.000 0.447 241 T N 1.256 115.807 114.554 -0.004 0.000 2.870 241 T HA 0.216 4.566 4.350 -0.001 0.000 0.300 241 T C 0.657 175.356 174.700 -0.002 0.000 0.989 241 T CA -0.202 61.898 62.100 -0.000 0.000 1.139 241 T CB 0.565 69.437 68.868 0.006 0.000 0.920 241 T HN 0.431 nan 8.240 nan 0.000 0.537 242 T N -1.324 113.230 114.554 -0.001 0.000 3.448 242 T HA 0.216 4.566 4.350 -0.001 0.000 0.271 242 T C 0.537 175.241 174.700 0.006 0.000 1.002 242 T CA -0.792 61.308 62.100 -0.000 0.000 0.995 242 T CB 0.071 68.936 68.868 -0.005 0.000 1.153 242 T HN 0.468 nan 8.240 nan 0.000 0.510 243 D N 2.294 122.700 120.400 0.010 0.000 2.092 243 D HA -0.076 4.564 4.640 -0.001 0.000 0.193 243 D C 0.741 177.051 176.300 0.016 0.000 0.994 243 D CA 1.296 55.303 54.000 0.012 0.000 0.828 243 D CB 0.250 41.059 40.800 0.014 0.000 0.963 243 D HN 0.556 nan 8.370 nan 0.000 0.450 244 K N 0.241 120.654 120.400 0.021 0.000 2.651 244 K HA 0.230 4.550 4.320 -0.001 0.000 0.259 244 K C -1.214 175.407 176.600 0.034 0.000 1.017 244 K CA -0.206 56.099 56.287 0.030 0.000 0.897 244 K CB 1.568 34.089 32.500 0.035 0.000 1.262 244 K HN -0.185 nan 8.250 nan 0.000 0.460 245 S N 3.067 118.786 115.700 0.031 0.000 2.686 245 S HA 0.497 4.967 4.470 -0.001 0.000 0.270 245 S C -2.468 172.167 174.600 0.059 0.000 1.194 245 S CA -1.033 57.181 58.200 0.023 0.000 0.990 245 S CB 0.769 63.965 63.200 -0.008 0.000 1.029 245 S HN 0.568 nan 8.310 nan 0.000 0.560 246 P HA 0.241 nan 4.420 nan 0.000 0.286 246 P C -0.977 176.423 177.300 0.167 0.000 1.269 246 P CA -0.405 62.780 63.100 0.141 0.000 0.787 246 P CB 0.188 31.984 31.700 0.160 0.000 0.920 247 F N 5.080 125.088 119.950 0.097 0.000 2.533 247 F HA 0.107 4.633 4.527 -0.001 0.000 0.378 247 F C -0.294 175.602 175.800 0.160 0.000 1.070 247 F CA -0.028 58.030 58.000 0.096 0.000 1.172 247 F CB 0.276 39.316 39.000 0.067 0.000 1.085 247 F HN 0.056 nan 8.300 nan 0.000 0.552 248 V N 7.652 127.397 119.914 -0.282 0.000 2.607 248 V HA 0.234 4.354 4.120 -0.001 0.000 0.289 248 V C 0.314 176.405 176.094 -0.005 0.000 1.053 248 V CA -0.688 61.611 62.300 -0.001 0.000 0.996 248 V CB 1.252 33.088 31.823 0.023 0.000 0.995 248 V HN 0.473 nan 8.190 nan 0.000 0.476 249 I N 5.534 126.212 120.570 0.180 0.000 2.406 249 I HA 0.353 4.523 4.170 -0.001 0.000 0.290 249 I C -0.032 176.103 176.117 0.030 0.000 0.999 249 I CA -0.203 61.121 61.300 0.041 0.000 1.124 249 I CB 1.450 39.369 38.000 -0.135 0.000 1.289 249 I HN 0.894 nan 8.210 nan 0.000 0.441 250 Y N 3.310 123.477 120.300 -0.222 0.000 2.460 250 Y HA 0.353 4.903 4.550 -0.001 0.000 0.276 250 Y C -0.083 175.819 175.900 0.003 0.000 1.119 250 Y CA -0.747 57.313 58.100 -0.068 0.000 1.181 250 Y CB 0.072 38.536 38.460 0.008 0.000 1.304 250 Y HN 0.470 nan 8.280 nan 0.000 0.536 251 D N -1.235 118.790 120.400 -0.626 0.000 2.867 251 D HA 0.233 4.872 4.640 -0.001 0.000 0.308 251 D C 1.063 177.208 176.300 -0.258 0.000 1.202 251 D CA -0.604 53.236 54.000 -0.268 0.000 1.035 251 D CB 0.336 40.950 40.800 -0.311 0.000 1.427 251 D HN -0.160 nan 8.370 nan 0.000 0.570 252 M N 0.436 120.005 119.600 -0.051 0.000 2.077 252 M HA -0.016 4.463 4.480 -0.001 0.000 0.261 252 M C 1.813 178.072 176.300 -0.067 0.000 1.070 252 M CA 2.062 57.364 55.300 0.003 0.000 1.125 252 M CB -2.086 30.538 32.600 0.041 0.000 1.339 252 M HN 0.728 nan 8.290 nan 0.000 0.409 253 N N 1.410 120.050 118.700 -0.100 0.000 2.060 253 N HA -0.202 4.538 4.740 -0.001 0.000 0.195 253 N C 1.471 176.948 175.510 -0.055 0.000 1.028 253 N CA 3.100 56.111 53.050 -0.066 0.000 0.861 253 N CB -0.827 37.622 38.487 -0.064 0.000 1.029 253 N HN 0.445 nan 8.380 nan 0.000 0.428 254 S N -0.016 115.578 115.700 -0.177 0.000 2.371 254 S HA -0.041 4.429 4.470 -0.001 0.000 0.224 254 S C 1.950 176.586 174.600 0.059 0.000 1.029 254 S CA 0.721 58.893 58.200 -0.046 0.000 0.978 254 S CB -0.964 62.072 63.200 -0.272 0.000 0.833 254 S HN 0.352 nan 8.310 nan 0.000 0.466 255 L N 1.556 122.701 121.223 -0.129 0.000 2.021 255 L HA -0.059 4.281 4.340 -0.001 0.000 0.215 255 L C 2.440 179.367 176.870 0.094 0.000 1.074 255 L CA 2.076 56.870 54.840 -0.077 0.000 0.760 255 L CB -0.858 41.142 42.059 -0.097 0.000 0.889 255 L HN 0.336 nan 8.230 nan 0.000 0.433 256 M N -1.848 117.789 119.600 0.060 0.000 2.132 256 M HA -0.196 4.284 4.480 -0.001 0.000 0.263 256 M C 2.259 178.588 176.300 0.048 0.000 1.065 256 M CA 1.981 57.321 55.300 0.067 0.000 1.122 256 M CB -0.401 32.223 32.600 0.041 0.000 1.365 256 M HN 0.368 nan 8.290 nan 0.000 0.411 257 M N 0.548 120.193 119.600 0.076 0.000 2.149 257 M HA -0.067 4.412 4.480 -0.001 0.000 0.261 257 M C 1.870 178.104 176.300 -0.110 0.000 1.064 257 M CA 1.585 56.937 55.300 0.087 0.000 1.102 257 M CB -0.842 31.910 32.600 0.253 0.000 1.369 257 M HN 0.275 nan 8.290 nan 0.000 0.408 258 G N -1.263 107.454 108.800 -0.139 0.000 2.744 258 G HA2 -0.097 3.863 3.960 -0.001 0.000 0.211 258 G HA3 -0.097 3.863 3.960 -0.001 0.000 0.211 258 G C 1.274 175.824 174.900 -0.582 0.000 1.143 258 G CA 0.295 44.936 45.100 -0.766 0.000 0.788 258 G HN 0.570 nan 8.290 nan 0.000 0.534 259 E N 0.339 120.402 120.200 -0.227 0.000 2.152 259 E HA -0.092 4.258 4.350 -0.001 0.000 0.192 259 E C 1.810 178.187 176.600 -0.372 0.000 0.983 259 E CA 0.977 57.251 56.400 -0.209 0.000 0.818 259 E CB 0.100 29.841 29.700 0.068 0.000 0.758 259 E HN 0.374 nan 8.360 nan 0.000 0.467 260 D N 0.996 121.214 120.400 -0.303 0.000 2.197 260 D HA -0.096 4.544 4.640 -0.001 0.000 0.212 260 D C 1.760 177.857 176.300 -0.338 0.000 0.963 260 D CA 0.924 54.772 54.000 -0.254 0.000 0.864 260 D CB 0.202 40.910 40.800 -0.153 0.000 1.009 260 D HN -0.138 nan 8.370 nan 0.000 0.479 261 K N 0.084 120.208 120.400 -0.459 0.000 2.097 261 K HA 0.003 4.323 4.320 -0.001 0.000 0.206 261 K C 1.094 177.372 176.600 -0.537 0.000 1.049 261 K CA 0.702 56.688 56.287 -0.501 0.000 0.933 261 K CB 0.267 32.269 32.500 -0.831 0.000 0.717 261 K HN 0.353 nan 8.250 nan 0.000 0.442 262 I N 0.408 120.513 120.570 -0.774 0.000 2.982 262 I HA 0.211 4.380 4.170 -0.001 0.000 0.312 262 I C 0.089 175.664 176.117 -0.904 0.000 1.041 262 I CA -1.134 59.698 61.300 -0.780 0.000 1.053 262 I CB 1.593 39.034 38.000 -0.932 0.000 1.248 262 I HN -0.196 nan 8.210 nan 0.000 0.471 263 K N 2.764 122.785 120.400 -0.633 0.000 2.263 263 K HA 0.379 4.698 4.320 -0.001 0.000 0.282 263 K C -1.785 174.709 176.600 -0.177 0.000 1.089 263 K CA -0.219 55.836 56.287 -0.386 0.000 0.907 263 K CB 0.346 32.746 32.500 -0.167 0.000 1.148 263 K HN 0.339 nan 8.250 nan 0.000 0.470 264 F N 4.057 123.941 119.950 -0.110 0.000 2.686 264 F HA 0.275 4.801 4.527 -0.001 0.000 0.365 264 F C 0.040 175.768 175.800 -0.120 0.000 1.196 264 F CA -1.317 56.627 58.000 -0.092 0.000 1.198 264 F CB 1.217 40.197 39.000 -0.033 0.000 1.454 264 F HN 0.380 nan 8.300 nan 0.000 0.539 265 K N 3.074 123.428 120.400 -0.076 0.000 2.620 265 K HA 0.038 4.357 4.320 -0.001 0.000 0.234 265 K C -0.363 175.991 176.600 -0.410 0.000 1.194 265 K CA 0.458 56.609 56.287 -0.227 0.000 1.186 265 K CB -0.526 31.794 32.500 -0.300 0.000 1.270 265 K HN 0.492 nan 8.250 nan 0.000 0.235 266 H N -0.243 118.829 119.070 0.002 0.000 3.037 266 H HA 0.189 4.745 4.556 -0.001 0.000 0.355 266 H C 0.130 175.465 175.328 0.012 0.000 1.263 266 H CA -1.121 54.924 56.048 -0.005 0.000 1.129 266 H CB 1.041 30.791 29.762 -0.021 0.000 1.861 266 H HN 0.091 nan 8.280 nan 0.000 0.546 267 I N 2.305 122.969 120.570 0.157 0.000 3.549 267 I HA -0.271 3.899 4.170 -0.001 0.000 0.333 267 I C 1.285 177.447 176.117 0.076 0.000 1.232 267 I CA 0.556 61.905 61.300 0.081 0.000 1.557 267 I CB -0.356 37.676 38.000 0.053 0.000 1.338 267 I HN 0.568 nan 8.210 nan 0.000 0.456 268 T N 7.030 121.618 114.554 0.056 0.000 2.668 268 T HA -0.044 4.305 4.350 -0.001 0.000 0.262 268 T C -0.425 174.298 174.700 0.038 0.000 1.045 268 T CA 1.067 63.197 62.100 0.050 0.000 1.152 268 T CB -0.692 68.189 68.868 0.021 0.000 0.864 268 T HN 0.552 nan 8.240 nan 0.000 0.419 269 P HA 0.017 nan 4.420 nan 0.000 0.211 269 P C 1.191 178.503 177.300 0.021 0.000 1.158 269 P CA 0.124 63.235 63.100 0.019 0.000 0.704 269 P CB -0.331 31.376 31.700 0.012 0.000 0.618 270 L N 0.208 121.439 121.223 0.014 0.000 2.332 270 L HA -0.129 4.211 4.340 -0.001 0.000 0.219 270 L C 1.205 178.081 176.870 0.010 0.000 1.199 270 L CA 1.347 56.193 54.840 0.010 0.000 0.830 270 L CB -0.111 41.951 42.059 0.005 0.000 1.192 270 L HN 0.377 nan 8.230 nan 0.000 0.571 271 Q N -2.273 117.527 119.800 -0.000 0.000 2.106 271 Q HA 0.159 4.499 4.340 -0.001 0.000 0.230 271 Q C 1.083 177.066 176.000 -0.028 0.000 0.720 271 Q CA -0.354 55.442 55.803 -0.013 0.000 0.899 271 Q CB 0.044 28.777 28.738 -0.009 0.000 1.232 271 Q HN 0.505 nan 8.270 nan 0.000 0.461 272 E N 1.538 121.724 120.200 -0.022 0.000 1.977 272 E HA -0.104 4.246 4.350 -0.001 0.000 0.201 272 E C 1.760 178.345 176.600 -0.024 0.000 0.976 272 E CA 1.116 57.499 56.400 -0.027 0.000 0.868 272 E CB -0.331 29.357 29.700 -0.020 0.000 0.816 272 E HN 0.248 nan 8.360 nan 0.000 0.522 273 Q N 0.541 120.332 119.800 -0.016 0.000 2.173 273 Q HA -0.078 4.261 4.340 -0.001 0.000 0.208 273 Q C 0.782 176.776 176.000 -0.010 0.000 0.989 273 Q CA 0.914 56.710 55.803 -0.012 0.000 0.872 273 Q CB -0.226 28.508 28.738 -0.007 0.000 0.909 273 Q HN 0.032 nan 8.270 nan 0.000 0.420 274 S N 1.054 116.749 115.700 -0.008 0.000 3.334 274 S HA 0.207 4.676 4.470 -0.001 0.000 0.188 274 S C -0.456 174.139 174.600 -0.009 0.000 1.404 274 S CA -0.353 57.844 58.200 -0.004 0.000 1.040 274 S CB 0.087 63.289 63.200 0.003 0.000 1.352 274 S HN 0.279 nan 8.310 nan 0.000 0.501 275 K N 2.270 122.660 120.400 -0.017 0.000 6.195 275 K HA -0.148 4.172 4.320 -0.001 0.000 0.682 275 K C -0.035 176.533 176.600 -0.053 0.000 1.565 275 K CA 0.077 56.346 56.287 -0.030 0.000 1.637 275 K CB -0.623 31.865 32.500 -0.020 0.000 1.930 275 K HN 0.650 nan 8.250 nan 0.000 0.344 276 E N 1.687 121.845 120.200 -0.070 0.000 2.485 276 E HA -0.035 4.314 4.350 -0.001 0.000 0.266 276 E C 0.874 177.397 176.600 -0.129 0.000 1.137 276 E CA 0.243 56.585 56.400 -0.096 0.000 1.010 276 E CB 0.559 30.189 29.700 -0.118 0.000 0.986 276 E HN 0.244 nan 8.360 nan 0.000 0.460 277 V N 1.807 121.642 119.914 -0.131 0.000 2.270 277 V HA -0.227 3.893 4.120 -0.001 0.000 0.245 277 V C 2.188 178.147 176.094 -0.226 0.000 1.043 277 V CA 2.702 64.918 62.300 -0.140 0.000 1.014 277 V CB -1.030 30.744 31.823 -0.082 0.000 0.645 277 V HN 0.861 nan 8.190 nan 0.000 0.447 278 A N 0.289 122.912 122.820 -0.328 0.000 1.971 278 A HA -0.254 4.066 4.320 -0.001 0.000 0.222 278 A C 2.144 179.414 177.584 -0.524 0.000 1.182 278 A CA 2.409 54.132 52.037 -0.524 0.000 0.649 278 A CB -0.666 17.848 19.000 -0.811 0.000 0.818 278 A HN 0.537 nan 8.150 nan 0.000 0.458 279 I N -0.429 119.897 120.570 -0.407 0.000 2.058 279 I HA -0.252 3.918 4.170 -0.001 0.000 0.235 279 I C 2.598 178.638 176.117 -0.128 0.000 1.053 279 I CA 1.985 63.167 61.300 -0.197 0.000 1.313 279 I CB -1.431 36.494 38.000 -0.124 0.000 1.039 279 I HN 0.401 nan 8.210 nan 0.000 0.396 280 R N 0.390 120.767 120.500 -0.204 0.000 2.154 280 R HA -0.168 4.171 4.340 -0.001 0.000 0.248 280 R C 2.151 178.283 176.300 -0.280 0.000 1.155 280 R CA 1.309 57.207 56.100 -0.337 0.000 0.979 280 R CB -0.377 29.734 30.300 -0.316 0.000 0.869 280 R HN 0.430 nan 8.270 nan 0.000 0.452 281 I N -0.590 119.871 120.570 -0.182 0.000 2.617 281 I HA -0.173 3.997 4.170 -0.001 0.000 0.256 281 I C 1.888 177.968 176.117 -0.062 0.000 1.167 281 I CA 0.755 61.978 61.300 -0.129 0.000 1.469 281 I CB -0.085 37.845 38.000 -0.116 0.000 1.098 281 I HN 0.082 nan 8.210 nan 0.000 0.436 282 F N 1.564 121.419 119.950 -0.159 0.000 2.262 282 F HA -0.007 4.519 4.527 -0.001 0.000 0.292 282 F C 2.291 178.082 175.800 -0.014 0.000 1.081 282 F CA 1.067 59.032 58.000 -0.058 0.000 1.355 282 F CB -0.138 38.966 39.000 0.173 0.000 1.069 282 F HN -0.090 nan 8.300 nan 0.000 0.506 283 Q N 0.045 119.809 119.800 -0.060 0.000 2.515 283 Q HA 0.028 4.368 4.340 -0.001 0.000 0.214 283 Q C 1.910 177.869 176.000 -0.069 0.000 0.971 283 Q CA 0.525 56.270 55.803 -0.095 0.000 0.952 283 Q CB -0.237 28.494 28.738 -0.011 0.000 0.999 283 Q HN 0.603 nan 8.270 nan 0.000 0.524 284 G N -0.575 108.163 108.800 -0.102 0.000 2.524 284 G HA2 -0.151 3.808 3.960 -0.001 0.000 0.210 284 G HA3 -0.151 3.808 3.960 -0.001 0.000 0.210 284 G C 1.341 176.326 174.900 0.142 0.000 1.187 284 G CA 0.190 45.331 45.100 0.068 0.000 0.825 284 G HN 0.394 nan 8.290 nan 0.000 0.558 285 C N 0.928 120.170 119.300 -0.096 0.000 2.401 285 C HA -0.103 4.356 4.460 -0.001 0.000 0.276 285 C C 2.863 177.750 174.990 -0.173 0.000 1.233 285 C CA 1.090 60.020 59.018 -0.147 0.000 1.753 285 C CB -1.048 26.543 27.740 -0.247 0.000 2.029 285 C HN 0.511 nan 8.230 nan 0.000 0.478 286 Q N -0.352 119.308 119.800 -0.233 0.000 2.439 286 Q HA -0.155 4.184 4.340 -0.001 0.000 0.211 286 Q C 1.788 177.767 176.000 -0.035 0.000 0.978 286 Q CA 1.393 57.120 55.803 -0.126 0.000 0.897 286 Q CB -0.228 28.424 28.738 -0.144 0.000 0.956 286 Q HN 0.942 nan 8.270 nan 0.000 0.483 287 F N 0.315 120.217 119.950 -0.080 0.000 2.317 287 F HA 0.098 4.625 4.527 -0.001 0.000 0.290 287 F C 2.129 177.888 175.800 -0.068 0.000 1.075 287 F CA 0.350 58.326 58.000 -0.041 0.000 1.380 287 F CB -0.132 38.875 39.000 0.012 0.000 1.093 287 F HN -0.181 nan 8.300 nan 0.000 0.524 288 R N 1.629 121.419 120.500 -1.182 0.000 2.096 288 R HA -0.087 4.253 4.340 -0.001 0.000 0.235 288 R C 1.829 177.775 176.300 -0.590 0.000 1.127 288 R CA 1.815 57.248 56.100 -1.111 0.000 0.968 288 R CB -1.239 28.758 30.300 -0.505 0.000 0.861 288 R HN 0.436 nan 8.270 nan 0.000 0.440 289 S N 1.055 116.514 115.700 -0.401 0.000 2.414 289 S HA -0.196 4.273 4.470 -0.001 0.000 0.225 289 S C 2.033 176.431 174.600 -0.335 0.000 1.041 289 S CA 1.770 59.785 58.200 -0.308 0.000 1.114 289 S CB -1.008 62.069 63.200 -0.206 0.000 1.064 289 S HN 0.251 nan 8.310 nan 0.000 0.420 290 V N 2.235 121.945 119.914 -0.340 0.000 2.277 290 V HA -0.329 3.790 4.120 -0.001 0.000 0.255 290 V C 2.411 178.308 176.094 -0.329 0.000 1.074 290 V CA 2.306 64.370 62.300 -0.393 0.000 1.058 290 V CB -0.678 30.833 31.823 -0.521 0.000 0.656 290 V HN 0.513 nan 8.190 nan 0.000 0.449 291 E N -0.673 119.316 120.200 -0.352 0.000 2.130 291 E HA -0.258 4.092 4.350 -0.001 0.000 0.196 291 E C 2.229 178.701 176.600 -0.214 0.000 0.998 291 E CA 1.411 57.639 56.400 -0.286 0.000 0.806 291 E CB -0.348 29.130 29.700 -0.370 0.000 0.738 291 E HN 0.742 nan 8.360 nan 0.000 0.459 292 A N 0.927 123.615 122.820 -0.220 0.000 1.845 292 A HA -0.155 4.165 4.320 -0.001 0.000 0.215 292 A C 2.500 180.024 177.584 -0.101 0.000 1.195 292 A CA 1.546 53.507 52.037 -0.128 0.000 0.616 292 A CB -0.792 18.102 19.000 -0.177 0.000 0.832 292 A HN 0.143 nan 8.150 nan 0.000 0.443 293 V N 0.497 120.309 119.914 -0.169 0.000 2.688 293 V HA -0.278 3.841 4.120 -0.001 0.000 0.256 293 V C 2.544 178.571 176.094 -0.113 0.000 1.084 293 V CA 1.838 64.055 62.300 -0.139 0.000 1.103 293 V CB -1.086 30.630 31.823 -0.179 0.000 0.688 293 V HN 0.510 nan 8.190 nan 0.000 0.480 294 Q N 0.741 120.456 119.800 -0.140 0.000 1.942 294 Q HA -0.209 4.131 4.340 -0.001 0.000 0.203 294 Q C 2.303 178.213 176.000 -0.150 0.000 0.987 294 Q CA 2.107 57.831 55.803 -0.132 0.000 0.844 294 Q CB -0.393 28.258 28.738 -0.145 0.000 0.911 294 Q HN 0.783 nan 8.270 nan 0.000 0.423 295 E N 0.716 120.793 120.200 -0.206 0.000 2.023 295 E HA -0.184 4.165 4.350 -0.001 0.000 0.196 295 E C 2.298 178.693 176.600 -0.342 0.000 1.003 295 E CA 1.233 57.379 56.400 -0.423 0.000 0.809 295 E CB -0.447 28.880 29.700 -0.622 0.000 0.755 295 E HN 0.271 nan 8.360 nan 0.000 0.449 296 I N 1.368 121.923 120.570 -0.025 0.000 2.094 296 I HA -0.385 3.784 4.170 -0.001 0.000 0.236 296 I C 2.642 178.800 176.117 0.068 0.000 1.016 296 I CA 1.832 63.237 61.300 0.176 0.000 1.294 296 I CB -1.073 36.997 38.000 0.116 0.000 1.006 296 I HN 0.151 nan 8.210 nan 0.000 0.397 297 T N -0.129 114.425 114.554 0.001 0.000 2.649 297 T HA -0.323 4.026 4.350 -0.001 0.000 0.268 297 T C 1.750 176.444 174.700 -0.009 0.000 1.036 297 T CA 2.199 64.300 62.100 0.002 0.000 1.157 297 T CB -0.425 68.443 68.868 0.001 0.000 0.861 297 T HN 0.490 nan 8.240 nan 0.000 0.445 298 E N -0.116 120.054 120.200 -0.051 0.000 2.035 298 E HA -0.251 4.098 4.350 -0.001 0.000 0.204 298 E C 2.002 178.575 176.600 -0.044 0.000 1.025 298 E CA 1.695 58.053 56.400 -0.070 0.000 0.835 298 E CB -0.498 29.113 29.700 -0.150 0.000 0.764 298 E HN 0.676 nan 8.360 nan 0.000 0.457 299 Y N 0.316 120.515 120.300 -0.169 0.000 2.298 299 Y HA -0.226 4.323 4.550 -0.001 0.000 0.287 299 Y C 1.937 177.775 175.900 -0.104 0.000 1.164 299 Y CA 1.647 59.696 58.100 -0.084 0.000 1.229 299 Y CB -0.380 38.134 38.460 0.089 0.000 0.977 299 Y HN 0.215 nan 8.280 nan 0.000 0.538 300 A N 0.078 122.848 122.820 -0.083 0.000 1.968 300 A HA -0.130 4.189 4.320 -0.001 0.000 0.217 300 A C 2.171 179.554 177.584 -0.334 0.000 1.169 300 A CA 1.467 53.252 52.037 -0.420 0.000 0.638 300 A CB -0.459 18.234 19.000 -0.512 0.000 0.812 300 A HN 0.498 nan 8.150 nan 0.000 0.446 301 K N 0.381 120.747 120.400 -0.057 0.000 2.103 301 K HA -0.147 4.172 4.320 -0.001 0.000 0.207 301 K C 2.243 178.874 176.600 0.052 0.000 1.048 301 K CA 1.690 58.036 56.287 0.098 0.000 0.930 301 K CB -0.179 32.351 32.500 0.049 0.000 0.716 301 K HN 0.628 nan 8.250 nan 0.000 0.444 302 S N 0.627 116.270 115.700 -0.096 0.000 2.522 302 S HA 0.017 4.486 4.470 -0.001 0.000 0.227 302 S C 0.743 175.271 174.600 -0.120 0.000 0.986 302 S CA -0.133 58.001 58.200 -0.111 0.000 0.929 302 S CB -0.422 62.633 63.200 -0.241 0.000 0.769 302 S HN 0.121 nan 8.310 nan 0.000 0.529 303 I N 3.069 123.528 120.570 -0.186 0.000 2.581 303 I HA 0.187 4.357 4.170 -0.001 0.000 0.285 303 I C -2.334 173.842 176.117 0.099 0.000 1.129 303 I CA -2.080 59.147 61.300 -0.121 0.000 1.397 303 I CB 0.003 37.873 38.000 -0.217 0.000 1.399 303 I HN -0.016 nan 8.210 nan 0.000 0.537 304 P HA -0.149 nan 4.420 nan 0.000 0.252 304 P C 0.991 178.366 177.300 0.125 0.000 1.136 304 P CA 1.291 64.471 63.100 0.133 0.000 0.778 304 P CB 0.156 31.935 31.700 0.131 0.000 0.722 305 G N 3.300 112.163 108.800 0.105 0.000 2.284 305 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.261 305 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.261 305 G C 0.904 175.858 174.900 0.090 0.000 0.997 305 G CA 0.368 45.514 45.100 0.078 0.000 0.621 305 G HN 0.495 nan 8.290 nan 0.000 0.534 306 F N 2.314 122.267 119.950 0.005 0.000 2.043 306 F HA -0.170 4.356 4.527 -0.001 0.000 0.297 306 F C 2.627 178.428 175.800 0.001 0.000 1.118 306 F CA 3.392 61.393 58.000 0.002 0.000 1.202 306 F CB -0.673 38.324 39.000 -0.005 0.000 0.965 306 F HN 0.616 nan 8.300 nan 0.000 0.482 307 V N -0.236 119.643 119.914 -0.058 0.000 3.504 307 V HA -0.112 4.007 4.120 -0.001 0.000 0.273 307 V C 1.441 177.442 176.094 -0.156 0.000 1.228 307 V CA 1.549 63.752 62.300 -0.161 0.000 1.189 307 V CB -1.337 30.509 31.823 0.039 0.000 0.881 307 V HN 0.471 nan 8.190 nan 0.000 0.529 308 N N 0.555 119.160 118.700 -0.158 0.000 2.428 308 N HA 0.248 4.987 4.740 -0.001 0.000 0.181 308 N C 0.877 176.305 175.510 -0.137 0.000 1.028 308 N CA 0.413 53.399 53.050 -0.106 0.000 0.877 308 N CB 0.033 38.486 38.487 -0.056 0.000 1.064 308 N HN 0.488 nan 8.380 nan 0.000 0.434 309 L N 1.652 122.764 121.223 -0.185 0.000 2.456 309 L HA -0.117 4.222 4.340 -0.001 0.000 0.291 309 L C 0.769 177.547 176.870 -0.153 0.000 1.299 309 L CA 0.117 54.857 54.840 -0.166 0.000 0.822 309 L CB -0.273 41.658 42.059 -0.214 0.000 1.070 309 L HN 0.135 nan 8.230 nan 0.000 0.576 310 D N -0.306 120.028 120.400 -0.110 0.000 2.533 310 D HA -0.048 4.591 4.640 -0.001 0.000 0.236 310 D C 0.789 177.029 176.300 -0.100 0.000 1.137 310 D CA 0.314 54.264 54.000 -0.083 0.000 0.867 310 D CB 0.736 41.502 40.800 -0.056 0.000 1.170 310 D HN 0.503 nan 8.370 nan 0.000 0.474 311 L N 4.560 125.737 121.223 -0.076 0.000 1.989 311 L HA -0.248 4.092 4.340 -0.001 0.000 0.211 311 L C 1.767 178.609 176.870 -0.046 0.000 1.071 311 L CA 1.356 56.155 54.840 -0.068 0.000 0.749 311 L CB -0.326 41.708 42.059 -0.042 0.000 0.890 311 L HN 0.513 nan 8.230 nan 0.000 0.431 312 N N 0.221 118.904 118.700 -0.028 0.000 2.137 312 N HA -0.223 4.516 4.740 -0.001 0.000 0.190 312 N C 1.376 176.886 175.510 -0.000 0.000 1.017 312 N CA 1.893 54.939 53.050 -0.006 0.000 0.859 312 N CB -0.494 37.992 38.487 -0.002 0.000 1.002 312 N HN 0.511 nan 8.380 nan 0.000 0.428 313 D N 1.144 121.529 120.400 -0.024 0.000 2.103 313 D HA -0.082 4.558 4.640 -0.001 0.000 0.199 313 D C 2.062 178.363 176.300 0.002 0.000 0.978 313 D CA 0.708 54.698 54.000 -0.017 0.000 0.829 313 D CB -0.377 40.399 40.800 -0.040 0.000 0.981 313 D HN 0.349 nan 8.370 nan 0.000 0.464 314 Q N 0.556 120.315 119.800 -0.068 0.000 2.118 314 Q HA -0.174 4.166 4.340 -0.001 0.000 0.211 314 Q C 2.363 178.451 176.000 0.146 0.000 0.998 314 Q CA 1.486 57.261 55.803 -0.047 0.000 0.872 314 Q CB -0.392 28.202 28.738 -0.240 0.000 0.925 314 Q HN 0.155 nan 8.270 nan 0.000 0.414 315 V N 0.729 120.696 119.914 0.088 0.000 2.220 315 V HA -0.334 3.786 4.120 -0.001 0.000 0.246 315 V C 2.234 178.421 176.094 0.155 0.000 1.049 315 V CA 2.357 64.724 62.300 0.111 0.000 1.003 315 V CB -1.310 30.558 31.823 0.075 0.000 0.634 315 V HN 0.484 nan 8.190 nan 0.000 0.444 316 T N 0.898 115.543 114.554 0.153 0.000 2.594 316 T HA -0.306 4.043 4.350 -0.001 0.000 0.266 316 T C 1.835 176.690 174.700 0.259 0.000 1.070 316 T CA 2.354 64.591 62.100 0.229 0.000 1.166 316 T CB -0.578 68.345 68.868 0.091 0.000 0.862 316 T HN 0.315 nan 8.240 nan 0.000 0.436 317 L N 0.244 121.566 121.223 0.164 0.000 1.997 317 L HA -0.166 4.174 4.340 -0.001 0.000 0.216 317 L C 2.673 179.658 176.870 0.192 0.000 1.074 317 L CA 1.509 56.452 54.840 0.171 0.000 0.763 317 L CB -0.781 41.439 42.059 0.269 0.000 0.890 317 L HN 0.277 nan 8.230 nan 0.000 0.434 318 L N -0.384 120.958 121.223 0.197 0.000 1.994 318 L HA -0.246 4.094 4.340 -0.001 0.000 0.208 318 L C 2.708 179.645 176.870 0.113 0.000 1.071 318 L CA 1.482 56.399 54.840 0.128 0.000 0.745 318 L CB -0.621 41.509 42.059 0.118 0.000 0.892 318 L HN 0.278 nan 8.230 nan 0.000 0.431 319 K N -0.342 120.148 120.400 0.150 0.000 2.071 319 K HA -0.272 4.047 4.320 -0.001 0.000 0.217 319 K C 2.004 178.609 176.600 0.009 0.000 1.054 319 K CA 2.285 58.612 56.287 0.067 0.000 0.937 319 K CB -0.241 32.313 32.500 0.090 0.000 0.719 319 K HN 0.134 nan 8.250 nan 0.000 0.454 320 Y N -0.843 119.470 120.300 0.022 0.000 2.186 320 Y HA 0.158 4.707 4.550 -0.001 0.000 0.286 320 Y C 2.570 178.480 175.900 0.016 0.000 1.109 320 Y CA 0.983 59.099 58.100 0.028 0.000 1.099 320 Y CB -1.161 37.313 38.460 0.024 0.000 1.030 320 Y HN 0.171 nan 8.280 nan 0.000 0.495 321 G N -0.135 108.785 108.800 0.200 0.000 2.568 321 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.220 321 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.220 321 G C 1.809 176.725 174.900 0.026 0.000 1.104 321 G CA 1.219 46.364 45.100 0.075 0.000 0.738 321 G HN 0.340 nan 8.290 nan 0.000 0.574 322 V N -0.556 119.366 119.914 0.013 0.000 2.358 322 V HA -0.118 4.002 4.120 -0.001 0.000 0.246 322 V C 2.387 178.414 176.094 -0.113 0.000 1.047 322 V CA 2.049 64.304 62.300 -0.075 0.000 1.035 322 V CB -0.390 31.347 31.823 -0.143 0.000 0.658 322 V HN 0.493 nan 8.190 nan 0.000 0.452 323 H N 0.120 119.155 119.070 -0.059 0.000 2.384 323 H HA 0.024 4.579 4.556 -0.001 0.000 0.300 323 H C 2.361 177.737 175.328 0.079 0.000 1.057 323 H CA 1.724 57.753 56.048 -0.032 0.000 1.370 323 H CB 0.066 29.793 29.762 -0.058 0.000 1.417 323 H HN 0.596 nan 8.280 nan 0.000 0.527 324 E N 0.360 120.656 120.200 0.160 0.000 2.130 324 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 324 E C 2.177 178.813 176.600 0.060 0.000 0.998 324 E CA 0.872 57.321 56.400 0.082 0.000 0.806 324 E CB -0.004 29.705 29.700 0.015 0.000 0.738 324 E HN 0.434 nan 8.360 nan 0.000 0.459 325 I N 0.411 120.982 120.570 0.002 0.000 2.546 325 I HA -0.190 3.979 4.170 -0.001 0.000 0.255 325 I C 2.166 178.234 176.117 -0.082 0.000 1.163 325 I CA 0.412 61.674 61.300 -0.062 0.000 1.457 325 I CB 0.045 37.993 38.000 -0.087 0.000 1.092 325 I HN 0.071 nan 8.210 nan 0.000 0.434 326 I N -0.234 120.286 120.570 -0.084 0.000 2.394 326 I HA -0.293 3.876 4.170 -0.001 0.000 0.251 326 I C 1.866 177.793 176.117 -0.317 0.000 1.136 326 I CA 1.704 62.868 61.300 -0.227 0.000 1.425 326 I CB -0.126 37.681 38.000 -0.322 0.000 1.079 326 I HN 0.141 nan 8.210 nan 0.000 0.425 327 Y N -0.718 119.517 120.300 -0.109 0.000 2.448 327 Y HA -0.061 4.488 4.550 -0.001 0.000 0.289 327 Y C 2.554 178.377 175.900 -0.128 0.000 1.114 327 Y CA 0.813 58.824 58.100 -0.149 0.000 1.235 327 Y CB -1.008 37.272 38.460 -0.299 0.000 1.045 327 Y HN 0.028 nan 8.280 nan 0.000 0.554 328 T N 0.553 115.105 114.554 -0.003 0.000 2.622 328 T HA -0.235 4.115 4.350 -0.001 0.000 0.266 328 T C 1.940 176.541 174.700 -0.165 0.000 1.047 328 T CA 1.902 63.936 62.100 -0.110 0.000 1.159 328 T CB -0.374 68.502 68.868 0.013 0.000 0.863 328 T HN 0.223 nan 8.240 nan 0.000 0.422 329 M N 0.468 119.999 119.600 -0.115 0.000 2.200 329 M HA -0.054 4.425 4.480 -0.001 0.000 0.261 329 M C 2.367 178.623 176.300 -0.073 0.000 1.074 329 M CA 1.402 56.639 55.300 -0.106 0.000 1.098 329 M CB -0.959 31.534 32.600 -0.177 0.000 1.268 329 M HN 0.154 nan 8.290 nan 0.000 0.432 330 L N 0.897 122.060 121.223 -0.101 0.000 2.285 330 L HA -0.348 3.991 4.340 -0.001 0.000 0.224 330 L C 2.347 179.201 176.870 -0.027 0.000 1.096 330 L CA 2.439 57.228 54.840 -0.085 0.000 0.820 330 L CB -0.976 40.997 42.059 -0.143 0.000 0.899 330 L HN 0.367 nan 8.230 nan 0.000 0.448 331 A N -0.753 122.070 122.820 0.006 0.000 1.841 331 A HA -0.266 4.054 4.320 -0.001 0.000 0.216 331 A C 2.323 179.956 177.584 0.081 0.000 1.199 331 A CA 2.767 54.838 52.037 0.057 0.000 0.621 331 A CB -1.438 17.598 19.000 0.060 0.000 0.835 331 A HN 0.769 nan 8.150 nan 0.000 0.445 332 S N -0.160 115.597 115.700 0.094 0.000 2.512 332 S HA -0.097 4.373 4.470 -0.001 0.000 0.253 332 S C 1.395 176.051 174.600 0.094 0.000 0.984 332 S CA 1.369 59.633 58.200 0.107 0.000 0.962 332 S CB -0.444 62.821 63.200 0.109 0.000 0.747 332 S HN 0.345 nan 8.310 nan 0.000 0.525 333 L N 0.281 121.546 121.223 0.070 0.000 2.375 333 L HA 0.382 4.722 4.340 -0.001 0.000 0.215 333 L C 1.073 178.020 176.870 0.129 0.000 1.108 333 L CA 0.815 55.703 54.840 0.080 0.000 0.830 333 L CB -1.173 40.903 42.059 0.029 0.000 0.959 333 L HN 0.621 nan 8.230 nan 0.000 0.457 334 M N -0.429 119.240 119.600 0.115 0.000 2.727 334 M HA 0.527 5.007 4.480 -0.001 0.000 0.300 334 M C -0.927 175.525 176.300 0.255 0.000 1.246 334 M CA -0.828 54.580 55.300 0.180 0.000 0.835 334 M CB 2.149 34.744 32.600 -0.008 0.000 1.755 334 M HN -0.048 nan 8.290 nan 0.000 0.473 335 N N -0.883 118.051 118.700 0.390 0.000 2.831 335 N HA 0.412 5.151 4.740 -0.001 0.000 0.276 335 N C -0.480 175.294 175.510 0.440 0.000 1.416 335 N CA -1.018 52.242 53.050 0.351 0.000 0.799 335 N CB 0.759 39.420 38.487 0.289 0.000 1.554 335 N HN 0.543 nan 8.380 nan 0.000 0.541 336 K N -0.645 119.937 120.400 0.304 0.000 2.574 336 K HA -0.043 4.277 4.320 -0.001 0.000 0.193 336 K C -0.203 176.486 176.600 0.148 0.000 1.035 336 K CA 0.716 57.135 56.287 0.221 0.000 0.982 336 K CB -0.318 32.257 32.500 0.126 0.000 0.795 336 K HN 0.580 nan 8.250 nan 0.000 0.491 337 D N -0.852 119.722 120.400 0.290 0.000 2.355 337 D HA 0.090 4.729 4.640 -0.001 0.000 0.206 337 D C 0.653 177.164 176.300 0.351 0.000 1.010 337 D CA 0.611 54.795 54.000 0.307 0.000 0.875 337 D CB 0.780 41.794 40.800 0.356 0.000 0.966 337 D HN 0.281 nan 8.370 nan 0.000 0.512 338 G N -1.214 107.818 108.800 0.388 0.000 2.367 338 G HA2 0.311 4.270 3.960 -0.001 0.000 0.272 338 G HA3 0.311 4.270 3.960 -0.001 0.000 0.272 338 G C -1.951 172.855 174.900 -0.156 0.000 1.271 338 G CA -0.075 45.003 45.100 -0.036 0.000 0.893 338 G HN 0.233 nan 8.290 nan 0.000 0.485 339 V N 0.129 119.708 119.914 -0.558 0.000 2.971 339 V HA 0.738 4.857 4.120 -0.001 0.000 0.309 339 V C -0.292 175.653 176.094 -0.249 0.000 1.130 339 V CA -0.904 61.257 62.300 -0.233 0.000 0.964 339 V CB 1.689 33.457 31.823 -0.091 0.000 1.029 339 V HN 0.863 nan 8.190 nan 0.000 0.427 340 L N 5.827 127.109 121.223 0.098 0.000 2.452 340 L HA 0.485 4.824 4.340 -0.001 0.000 0.267 340 L C 0.135 177.077 176.870 0.120 0.000 1.188 340 L CA 0.014 54.980 54.840 0.209 0.000 0.821 340 L CB 0.825 43.033 42.059 0.248 0.000 1.102 340 L HN 0.691 nan 8.230 nan 0.000 0.470 341 I N -1.737 118.931 120.570 0.164 0.000 3.042 341 I HA 0.443 4.612 4.170 -0.001 0.000 0.310 341 I C 0.244 176.481 176.117 0.200 0.000 1.117 341 I CA -0.994 60.398 61.300 0.154 0.000 1.003 341 I CB 2.016 40.102 38.000 0.144 0.000 1.228 341 I HN 0.713 nan 8.210 nan 0.000 0.443 342 S N 1.083 116.912 115.700 0.216 0.000 3.231 342 S HA -0.238 4.231 4.470 -0.001 0.000 0.334 342 S C 0.353 175.061 174.600 0.180 0.000 0.910 342 S CA 1.326 59.673 58.200 0.246 0.000 1.342 342 S CB -1.762 61.629 63.200 0.318 0.000 0.950 342 S HN 1.122 nan 8.310 nan 0.000 0.526 343 E N -0.628 119.655 120.200 0.139 0.000 3.763 343 E HA -0.181 4.169 4.350 -0.001 0.000 0.319 343 E C 0.952 177.613 176.600 0.102 0.000 0.804 343 E CA 1.174 57.635 56.400 0.101 0.000 1.196 343 E CB -1.858 27.896 29.700 0.091 0.000 1.607 343 E HN 2.330 nan 8.360 nan 0.000 0.431 344 G N 0.433 109.311 108.800 0.129 0.000 2.143 344 G HA2 -0.416 3.544 3.960 -0.001 0.000 0.248 344 G HA3 -0.416 3.544 3.960 -0.001 0.000 0.248 344 G C 0.389 175.381 174.900 0.154 0.000 0.991 344 G CA 0.713 45.901 45.100 0.146 0.000 0.689 344 G HN 0.380 nan 8.290 nan 0.000 0.522 345 Q N -0.451 119.442 119.800 0.155 0.000 2.403 345 Q HA 0.438 4.778 4.340 -0.001 0.000 0.203 345 Q C 1.225 177.348 176.000 0.205 0.000 0.932 345 Q CA 0.846 56.735 55.803 0.144 0.000 0.945 345 Q CB 0.179 28.980 28.738 0.104 0.000 1.045 345 Q HN 0.887 nan 8.270 nan 0.000 0.511 346 G N -0.659 108.299 108.800 0.263 0.000 2.698 346 G HA2 0.409 4.368 3.960 -0.001 0.000 0.293 346 G HA3 0.409 4.368 3.960 -0.001 0.000 0.293 346 G C -2.204 172.928 174.900 0.386 0.000 1.437 346 G CA -0.668 44.646 45.100 0.357 0.000 0.852 346 G HN 0.097 nan 8.290 nan 0.000 0.499 347 F N 2.265 122.337 119.950 0.204 0.000 2.430 347 F HA 0.608 5.135 4.527 -0.001 0.000 0.362 347 F C 0.268 176.165 175.800 0.161 0.000 1.103 347 F CA -1.010 57.084 58.000 0.157 0.000 1.045 347 F CB 1.518 40.584 39.000 0.110 0.000 1.276 347 F HN 0.383 nan 8.300 nan 0.000 0.444 348 M N 5.199 124.715 119.600 -0.140 0.000 2.185 348 M HA 0.249 4.728 4.480 -0.001 0.000 0.357 348 M C -0.020 176.142 176.300 -0.230 0.000 1.260 348 M CA 0.070 55.326 55.300 -0.074 0.000 1.124 348 M CB 0.745 33.380 32.600 0.058 0.000 1.600 348 M HN 0.589 nan 8.290 nan 0.000 0.467 349 T N 3.860 118.417 114.554 0.006 0.000 2.860 349 T HA 0.123 4.473 4.350 -0.001 0.000 0.299 349 T C 1.069 175.851 174.700 0.137 0.000 1.045 349 T CA -0.478 61.666 62.100 0.073 0.000 1.071 349 T CB 0.931 69.928 68.868 0.216 0.000 0.985 349 T HN 0.735 nan 8.240 nan 0.000 0.537 350 R N 0.182 120.731 120.500 0.083 0.000 2.189 350 R HA -0.061 4.279 4.340 -0.001 0.000 0.218 350 R C 1.642 177.965 176.300 0.038 0.000 1.074 350 R CA 1.145 57.252 56.100 0.011 0.000 0.991 350 R CB 0.072 30.164 30.300 -0.346 0.000 0.883 350 R HN 0.581 nan 8.270 nan 0.000 0.457 351 E N -0.215 120.038 120.200 0.088 0.000 2.060 351 E HA -0.110 4.240 4.350 -0.001 0.000 0.189 351 E C 1.325 178.011 176.600 0.142 0.000 0.974 351 E CA 0.834 57.290 56.400 0.094 0.000 0.808 351 E CB -0.365 29.400 29.700 0.109 0.000 0.768 351 E HN 0.193 nan 8.360 nan 0.000 0.453 352 F N 1.272 121.257 119.950 0.058 0.000 2.082 352 F HA -0.300 4.226 4.527 -0.001 0.000 0.298 352 F C 1.605 177.427 175.800 0.038 0.000 1.091 352 F CA 1.649 59.676 58.000 0.045 0.000 1.230 352 F CB -0.381 38.650 39.000 0.052 0.000 0.983 352 F HN -0.004 nan 8.300 nan 0.000 0.485 353 L N -0.242 120.944 121.223 -0.062 0.000 2.044 353 L HA -0.176 4.163 4.340 -0.001 0.000 0.205 353 L C 2.550 179.388 176.870 -0.052 0.000 1.075 353 L CA 1.634 56.399 54.840 -0.124 0.000 0.747 353 L CB -0.882 41.228 42.059 0.086 0.000 0.903 353 L HN 0.045 nan 8.230 nan 0.000 0.435 354 K N 0.450 120.862 120.400 0.020 0.000 2.160 354 K HA -0.210 4.109 4.320 -0.001 0.000 0.206 354 K C 2.096 178.693 176.600 -0.004 0.000 1.047 354 K CA 1.747 58.050 56.287 0.025 0.000 0.930 354 K CB -0.035 32.477 32.500 0.021 0.000 0.720 354 K HN 0.372 nan 8.250 nan 0.000 0.450 355 S N -0.123 115.555 115.700 -0.037 0.000 2.603 355 S HA 0.077 4.547 4.470 -0.001 0.000 0.220 355 S C 0.851 175.400 174.600 -0.085 0.000 0.967 355 S CA -0.349 57.824 58.200 -0.045 0.000 0.920 355 S CB -0.302 62.882 63.200 -0.026 0.000 0.773 355 S HN 0.129 nan 8.310 nan 0.000 0.529 356 L N 1.552 122.701 121.223 -0.123 0.000 2.456 356 L HA 0.253 4.592 4.340 -0.001 0.000 0.246 356 L C 1.330 178.161 176.870 -0.065 0.000 1.238 356 L CA -0.756 54.000 54.840 -0.141 0.000 0.826 356 L CB 0.150 42.103 42.059 -0.176 0.000 1.150 356 L HN 0.248 nan 8.230 nan 0.000 0.514 357 R N 0.994 121.445 120.500 -0.082 0.000 2.566 357 R HA -0.098 4.242 4.340 -0.001 0.000 0.273 357 R C 0.992 177.327 176.300 0.058 0.000 0.981 357 R CA -0.206 55.879 56.100 -0.025 0.000 1.091 357 R CB 0.487 30.747 30.300 -0.066 0.000 0.924 357 R HN 0.522 nan 8.270 nan 0.000 0.411 358 K N 3.648 124.071 120.400 0.037 0.000 2.127 358 K HA -0.244 4.075 4.320 -0.001 0.000 0.222 358 K C -0.863 175.771 176.600 0.056 0.000 1.034 358 K CA 2.512 58.820 56.287 0.036 0.000 0.955 358 K CB -1.620 30.892 32.500 0.018 0.000 0.786 358 K HN 0.653 nan 8.250 nan 0.000 0.465 359 P HA -0.098 nan 4.420 nan 0.000 0.196 359 P C 1.503 178.866 177.300 0.104 0.000 1.105 359 P CA 1.151 64.273 63.100 0.035 0.000 0.866 359 P CB -0.462 31.209 31.700 -0.049 0.000 0.706 360 F N 0.690 120.613 119.950 -0.045 0.000 2.167 360 F HA -0.180 4.347 4.527 -0.001 0.000 0.301 360 F C 2.679 178.529 175.800 0.083 0.000 1.066 360 F CA 1.549 59.570 58.000 0.035 0.000 1.285 360 F CB -2.429 36.523 39.000 -0.079 0.000 1.032 360 F HN 0.100 nan 8.300 nan 0.000 0.495 361 G N 0.362 109.299 108.800 0.228 0.000 2.545 361 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.222 361 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.222 361 G C 1.255 176.233 174.900 0.130 0.000 1.126 361 G CA 1.479 46.651 45.100 0.121 0.000 0.754 361 G HN 0.530 nan 8.290 nan 0.000 0.583 362 D N -0.748 119.724 120.400 0.120 0.000 2.339 362 D HA 0.036 4.676 4.640 -0.001 0.000 0.217 362 D C 1.794 178.165 176.300 0.117 0.000 1.050 362 D CA -0.500 53.553 54.000 0.089 0.000 0.856 362 D CB -0.443 40.370 40.800 0.021 0.000 0.922 362 D HN 0.258 nan 8.370 nan 0.000 0.518 363 F N 1.551 121.536 119.950 0.058 0.000 2.063 363 F HA -0.222 4.304 4.527 -0.001 0.000 0.298 363 F C 2.176 178.059 175.800 0.138 0.000 1.109 363 F CA 1.799 59.846 58.000 0.079 0.000 1.212 363 F CB 0.022 39.093 39.000 0.120 0.000 0.973 363 F HN -0.121 nan 8.300 nan 0.000 0.480 364 M N -1.216 118.679 119.600 0.491 0.000 2.545 364 M HA 0.001 4.481 4.480 -0.001 0.000 0.264 364 M C 1.970 178.530 176.300 0.432 0.000 1.155 364 M CA 0.714 56.273 55.300 0.431 0.000 1.162 364 M CB -0.744 32.106 32.600 0.416 0.000 1.330 364 M HN 0.083 nan 8.290 nan 0.000 0.479 365 E N 2.119 122.552 120.200 0.388 0.000 2.136 365 E HA -0.172 4.178 4.350 -0.001 0.000 0.202 365 E C -1.066 175.743 176.600 0.349 0.000 1.019 365 E CA 1.873 58.482 56.400 0.348 0.000 0.819 365 E CB -1.154 28.643 29.700 0.161 0.000 0.739 365 E HN 0.262 nan 8.360 nan 0.000 0.458 366 P HA -0.014 nan 4.420 nan 0.000 0.249 366 P C 0.061 177.458 177.300 0.162 0.000 1.241 366 P CA 0.648 63.836 63.100 0.147 0.000 0.781 366 P CB 0.347 32.068 31.700 0.035 0.000 1.088 367 K N -1.262 119.275 120.400 0.228 0.000 2.354 367 K HA 0.184 4.504 4.320 -0.001 0.000 0.194 367 K C 1.573 178.258 176.600 0.141 0.000 1.045 367 K CA 0.351 56.723 56.287 0.142 0.000 1.026 367 K CB -0.611 31.941 32.500 0.088 0.000 0.866 367 K HN 0.179 nan 8.250 nan 0.000 0.530 368 F N 2.224 122.285 119.950 0.184 0.000 2.118 368 F HA -0.058 4.469 4.527 -0.001 0.000 0.293 368 F C 2.043 177.947 175.800 0.173 0.000 1.102 368 F CA 1.049 59.152 58.000 0.173 0.000 1.247 368 F CB -0.569 38.510 39.000 0.131 0.000 1.017 368 F HN -0.023 nan 8.300 nan 0.000 0.475 369 E N -0.004 120.413 120.200 0.361 0.000 2.169 369 E HA -0.293 4.057 4.350 -0.001 0.000 0.202 369 E C 1.851 178.594 176.600 0.238 0.000 1.016 369 E CA 1.916 58.460 56.400 0.240 0.000 0.817 369 E CB -0.694 29.118 29.700 0.187 0.000 0.736 369 E HN 0.467 nan 8.360 nan 0.000 0.462 370 F N 0.762 120.786 119.950 0.123 0.000 2.098 370 F HA -0.012 4.515 4.527 -0.000 0.000 0.294 370 F C 2.241 178.132 175.800 0.151 0.000 1.107 370 F CA 1.321 59.387 58.000 0.110 0.000 1.234 370 F CB -0.583 38.454 39.000 0.062 0.000 1.002 370 F HN 0.010 nan 8.300 nan 0.000 0.472 371 A N 0.358 123.325 122.820 0.244 0.000 1.865 371 A HA -0.168 4.152 4.320 -0.001 0.000 0.217 371 A C 2.319 179.957 177.584 0.091 0.000 1.191 371 A CA 2.285 54.396 52.037 0.125 0.000 0.623 371 A CB -1.513 17.567 19.000 0.133 0.000 0.826 371 A HN 0.311 nan 8.150 nan 0.000 0.444 372 V N 1.539 121.539 119.914 0.143 0.000 2.250 372 V HA -0.402 3.717 4.120 -0.001 0.000 0.250 372 V C 2.700 178.817 176.094 0.039 0.000 1.060 372 V CA 2.839 65.210 62.300 0.119 0.000 1.030 372 V CB -0.916 30.996 31.823 0.148 0.000 0.643 372 V HN 0.881 nan 8.190 nan 0.000 0.445 373 K N -0.346 120.056 120.400 0.003 0.000 2.001 373 K HA -0.210 4.109 4.320 -0.001 0.000 0.208 373 K C 2.271 178.788 176.600 -0.138 0.000 1.048 373 K CA 1.987 58.238 56.287 -0.061 0.000 0.932 373 K CB -0.877 31.593 32.500 -0.051 0.000 0.715 373 K HN 0.329 nan 8.250 nan 0.000 0.437 374 F N 3.335 123.039 119.950 -0.410 0.000 2.087 374 F HA -0.271 4.256 4.527 -0.000 0.000 0.299 374 F C 1.908 177.552 175.800 -0.260 0.000 1.100 374 F CA 1.932 59.648 58.000 -0.473 0.000 1.226 374 F CB -0.327 38.184 39.000 -0.815 0.000 0.983 374 F HN 0.109 nan 8.300 nan 0.000 0.479 375 N N 0.626 119.331 118.700 0.009 0.000 2.223 375 N HA -0.139 4.600 4.740 -0.001 0.000 0.185 375 N C 1.981 177.425 175.510 -0.109 0.000 1.016 375 N CA 1.231 54.277 53.050 -0.008 0.000 0.863 375 N CB -0.765 37.770 38.487 0.081 0.000 0.983 375 N HN 0.422 nan 8.380 nan 0.000 0.429 376 A N 1.401 124.155 122.820 -0.109 0.000 2.084 376 A HA -0.097 4.223 4.320 -0.001 0.000 0.221 376 A C 2.248 179.724 177.584 -0.180 0.000 1.161 376 A CA 0.841 52.809 52.037 -0.114 0.000 0.653 376 A CB -0.633 18.314 19.000 -0.089 0.000 0.802 376 A HN 0.239 nan 8.150 nan 0.000 0.457 377 L N -1.818 119.239 121.223 -0.277 0.000 2.217 377 L HA -0.084 4.256 4.340 -0.001 0.000 0.211 377 L C 0.507 177.184 176.870 -0.321 0.000 1.107 377 L CA 1.161 55.806 54.840 -0.324 0.000 0.783 377 L CB -0.661 41.127 42.059 -0.451 0.000 0.919 377 L HN 0.522 nan 8.230 nan 0.000 0.442 378 E N -0.434 119.616 120.200 -0.249 0.000 2.645 378 E HA -0.177 4.173 4.350 -0.001 0.000 0.282 378 E C -0.444 176.114 176.600 -0.070 0.000 1.013 378 E CA -0.095 56.214 56.400 -0.152 0.000 0.842 378 E CB -2.038 27.565 29.700 -0.162 0.000 1.396 378 E HN 0.306 nan 8.360 nan 0.000 0.404 379 L N 2.361 123.526 121.223 -0.097 0.000 2.600 379 L HA 0.069 4.408 4.340 -0.001 0.000 0.278 379 L C 1.238 178.166 176.870 0.097 0.000 1.139 379 L CA -0.035 54.827 54.840 0.038 0.000 0.933 379 L CB -0.174 41.790 42.059 -0.159 0.000 1.266 379 L HN 0.179 nan 8.230 nan 0.000 0.471 380 D N 1.088 121.572 120.400 0.140 0.000 2.314 380 D HA -0.074 4.566 4.640 -0.001 0.000 0.252 380 D C 0.660 177.037 176.300 0.128 0.000 1.295 380 D CA -0.296 53.772 54.000 0.114 0.000 0.995 380 D CB 0.634 41.486 40.800 0.087 0.000 1.125 380 D HN 0.335 nan 8.370 nan 0.000 0.537 381 D N -0.845 119.666 120.400 0.186 0.000 2.078 381 D HA -0.204 4.436 4.640 -0.001 0.000 0.193 381 D C 2.099 178.580 176.300 0.302 0.000 0.990 381 D CA 2.567 56.732 54.000 0.276 0.000 0.827 381 D CB -0.435 40.585 40.800 0.366 0.000 0.975 381 D HN 0.543 nan 8.370 nan 0.000 0.451 382 S N 1.051 116.990 115.700 0.398 0.000 2.434 382 S HA -0.236 4.233 4.470 -0.001 0.000 0.243 382 S C 1.264 175.934 174.600 0.116 0.000 1.045 382 S CA 1.854 60.201 58.200 0.246 0.000 1.019 382 S CB -0.227 62.880 63.200 -0.155 0.000 0.811 382 S HN 0.120 nan 8.310 nan 0.000 0.485 383 D N 1.350 121.785 120.400 0.058 0.000 2.216 383 D HA 0.199 4.839 4.640 -0.001 0.000 0.208 383 D C 2.047 178.372 176.300 0.043 0.000 0.960 383 D CA 0.670 54.692 54.000 0.037 0.000 0.861 383 D CB -0.617 40.192 40.800 0.015 0.000 0.985 383 D HN 0.388 nan 8.370 nan 0.000 0.493 384 L N 1.281 122.496 121.223 -0.014 0.000 1.963 384 L HA -0.278 4.061 4.340 -0.001 0.000 0.220 384 L C 2.593 179.292 176.870 -0.284 0.000 1.076 384 L CA 1.659 56.437 54.840 -0.103 0.000 0.772 384 L CB -0.758 41.157 42.059 -0.239 0.000 0.892 384 L HN 0.008 nan 8.230 nan 0.000 0.435 385 A N 0.683 123.120 122.820 -0.638 0.000 1.894 385 A HA -0.299 4.021 4.320 -0.001 0.000 0.220 385 A C 2.143 179.674 177.584 -0.087 0.000 1.237 385 A CA 2.676 54.363 52.037 -0.583 0.000 0.660 385 A CB -1.149 17.737 19.000 -0.190 0.000 0.835 385 A HN 0.492 nan 8.150 nan 0.000 0.461 386 I N -2.277 118.336 120.570 0.071 0.000 2.264 386 I HA -0.228 3.941 4.170 -0.001 0.000 0.248 386 I C 2.373 178.588 176.117 0.164 0.000 1.111 386 I CA 1.750 63.140 61.300 0.149 0.000 1.382 386 I CB -0.502 37.589 38.000 0.151 0.000 1.060 386 I HN 0.403 nan 8.210 nan 0.000 0.418 387 F N 1.913 121.870 119.950 0.011 0.000 2.186 387 F HA -0.119 4.407 4.527 -0.000 0.000 0.299 387 F C 2.273 178.073 175.800 0.001 0.000 1.090 387 F CA 1.314 59.337 58.000 0.038 0.000 1.307 387 F CB -0.083 38.958 39.000 0.068 0.000 1.019 387 F HN -0.116 nan 8.300 nan 0.000 0.489 388 I N 0.396 120.888 120.570 -0.130 0.000 2.614 388 I HA -0.167 4.002 4.170 -0.001 0.000 0.258 388 I C 2.543 178.591 176.117 -0.113 0.000 1.189 388 I CA 1.174 62.321 61.300 -0.254 0.000 1.462 388 I CB -2.120 35.631 38.000 -0.414 0.000 1.092 388 I HN 0.227 nan 8.210 nan 0.000 0.442 389 A N 0.948 123.786 122.820 0.030 0.000 1.832 389 A HA -0.089 4.231 4.320 -0.001 0.000 0.214 389 A C 2.500 180.082 177.584 -0.004 0.000 1.204 389 A CA 1.438 53.546 52.037 0.118 0.000 0.606 389 A CB -0.995 18.105 19.000 0.166 0.000 0.849 389 A HN 0.145 nan 8.150 nan 0.000 0.445 390 V N 0.746 120.650 119.914 -0.018 0.000 2.218 390 V HA -0.404 3.715 4.120 -0.001 0.000 0.251 390 V C 2.376 178.410 176.094 -0.101 0.000 1.057 390 V CA 2.428 64.709 62.300 -0.033 0.000 1.022 390 V CB -1.022 30.796 31.823 -0.009 0.000 0.645 390 V HN 0.610 nan 8.190 nan 0.000 0.451 391 I N -0.454 119.970 120.570 -0.244 0.000 2.322 391 I HA -0.443 3.727 4.170 -0.001 0.000 0.235 391 I C 2.289 178.343 176.117 -0.106 0.000 0.967 391 I CA 2.664 63.824 61.300 -0.233 0.000 1.260 391 I CB -0.593 37.201 38.000 -0.344 0.000 0.968 391 I HN 0.323 nan 8.210 nan 0.000 0.398 392 I N 0.047 120.563 120.570 -0.090 0.000 2.194 392 I HA -0.280 3.890 4.170 -0.001 0.000 0.246 392 I C 1.380 177.505 176.117 0.013 0.000 1.093 392 I CA 1.082 62.354 61.300 -0.046 0.000 1.355 392 I CB -0.302 37.630 38.000 -0.112 0.000 1.046 392 I HN 0.267 nan 8.210 nan 0.000 0.413 393 L N 1.616 122.849 121.223 0.017 0.000 2.968 393 L HA 0.117 4.457 4.340 -0.001 0.000 0.235 393 L C 1.988 178.878 176.870 0.033 0.000 1.323 393 L CA 0.426 55.306 54.840 0.068 0.000 1.159 393 L CB -1.482 40.629 42.059 0.085 0.000 1.523 393 L HN 0.316 nan 8.230 nan 0.000 0.468 394 S N 0.015 115.719 115.700 0.007 0.000 2.361 394 S HA -0.034 4.436 4.470 -0.001 0.000 0.214 394 S C 1.573 176.167 174.600 -0.011 0.000 1.034 394 S CA 0.956 59.148 58.200 -0.012 0.000 1.025 394 S CB -0.379 62.801 63.200 -0.033 0.000 0.996 394 S HN 0.535 nan 8.310 nan 0.000 0.422 395 G N 0.640 109.423 108.800 -0.028 0.000 2.148 395 G HA2 -0.125 3.834 3.960 -0.001 0.000 0.203 395 G HA3 -0.125 3.834 3.960 -0.001 0.000 0.203 395 G C -0.454 174.413 174.900 -0.054 0.000 0.993 395 G CA 0.168 45.249 45.100 -0.032 0.000 0.661 395 G HN 0.562 nan 8.290 nan 0.000 0.518 396 D N 0.471 120.825 120.400 -0.076 0.000 3.010 396 D HA 0.339 4.979 4.640 -0.001 0.000 0.347 396 D C 0.796 177.011 176.300 -0.141 0.000 1.340 396 D CA -0.265 53.687 54.000 -0.080 0.000 0.858 396 D CB 0.361 41.131 40.800 -0.050 0.000 1.111 396 D HN 0.355 nan 8.370 nan 0.000 0.482 397 R N 0.311 120.682 120.500 -0.216 0.000 2.854 397 R HA 0.580 4.920 4.340 -0.001 0.000 0.271 397 R C -2.747 173.376 176.300 -0.295 0.000 0.996 397 R CA -2.025 53.821 56.100 -0.422 0.000 0.961 397 R CB 0.401 30.246 30.300 -0.758 0.000 1.182 397 R HN -0.088 nan 8.270 nan 0.000 0.479 398 P HA 0.106 nan 4.420 nan 0.000 0.271 398 P C 0.517 177.792 177.300 -0.041 0.000 1.216 398 P CA 0.584 63.645 63.100 -0.066 0.000 0.776 398 P CB 0.510 32.254 31.700 0.074 0.000 0.881 399 G N 2.118 110.912 108.800 -0.010 0.000 2.148 399 G HA2 -0.223 3.736 3.960 -0.001 0.000 0.254 399 G HA3 -0.223 3.736 3.960 -0.001 0.000 0.254 399 G C 0.082 174.971 174.900 -0.018 0.000 0.981 399 G CA -0.511 44.592 45.100 0.004 0.000 0.670 399 G HN 0.573 nan 8.290 nan 0.000 0.528 400 L N 2.164 123.360 121.223 -0.046 0.000 2.617 400 L HA 0.179 4.519 4.340 -0.001 0.000 0.282 400 L C 1.771 178.624 176.870 -0.029 0.000 1.174 400 L CA 0.170 54.980 54.840 -0.049 0.000 1.016 400 L CB -0.666 41.354 42.059 -0.065 0.000 1.337 400 L HN 0.199 nan 8.230 nan 0.000 0.460 401 L N 4.313 125.524 121.223 -0.021 0.000 1.944 401 L HA -0.182 4.158 4.340 -0.001 0.000 0.218 401 L C 0.742 177.602 176.870 -0.017 0.000 1.075 401 L CA 1.664 56.494 54.840 -0.016 0.000 0.767 401 L CB -0.191 41.858 42.059 -0.017 0.000 0.890 401 L HN 0.689 nan 8.230 nan 0.000 0.434 402 N N -1.923 116.765 118.700 -0.021 0.000 2.354 402 N HA 0.306 5.046 4.740 -0.001 0.000 0.287 402 N C 0.504 176.003 175.510 -0.018 0.000 1.016 402 N CA -0.481 52.559 53.050 -0.018 0.000 0.871 402 N CB 2.544 41.020 38.487 -0.020 0.000 1.299 402 N HN -0.145 nan 8.380 nan 0.000 0.482 403 V N 1.898 121.804 119.914 -0.013 0.000 2.627 403 V HA -0.023 4.096 4.120 -0.001 0.000 0.239 403 V C 2.234 178.327 176.094 -0.001 0.000 1.077 403 V CA 0.568 62.862 62.300 -0.010 0.000 1.103 403 V CB -0.424 31.392 31.823 -0.013 0.000 0.802 403 V HN 0.682 nan 8.190 nan 0.000 0.482 404 K N 1.217 121.617 120.400 -0.000 0.000 2.163 404 K HA -0.234 4.085 4.320 -0.001 0.000 0.210 404 K C -0.046 176.560 176.600 0.010 0.000 1.048 404 K CA 2.454 58.745 56.287 0.006 0.000 0.928 404 K CB -1.146 31.356 32.500 0.004 0.000 0.716 404 K HN 0.452 nan 8.250 nan 0.000 0.459 405 P HA -0.147 nan 4.420 nan 0.000 0.215 405 P C 1.582 178.897 177.300 0.025 0.000 1.157 405 P CA 1.436 64.543 63.100 0.011 0.000 0.863 405 P CB -0.267 31.431 31.700 -0.003 0.000 0.787 406 I N -0.360 120.225 120.570 0.026 0.000 2.530 406 I HA -0.196 3.973 4.170 -0.001 0.000 0.257 406 I C 2.435 178.582 176.117 0.050 0.000 1.179 406 I CA 1.460 62.791 61.300 0.051 0.000 1.440 406 I CB -0.829 37.197 38.000 0.044 0.000 1.087 406 I HN -0.011 nan 8.210 nan 0.000 0.440 407 E N 0.920 121.141 120.200 0.034 0.000 2.060 407 E HA -0.153 4.196 4.350 -0.001 0.000 0.189 407 E C 1.784 178.409 176.600 0.041 0.000 0.974 407 E CA 0.732 57.152 56.400 0.034 0.000 0.808 407 E CB 0.117 29.831 29.700 0.024 0.000 0.768 407 E HN 0.344 nan 8.360 nan 0.000 0.453 408 D N 0.450 120.872 120.400 0.036 0.000 2.190 408 D HA -0.175 4.465 4.640 -0.001 0.000 0.200 408 D C 1.891 178.221 176.300 0.049 0.000 0.992 408 D CA 1.013 55.035 54.000 0.038 0.000 0.854 408 D CB 0.018 40.836 40.800 0.030 0.000 0.936 408 D HN 0.242 nan 8.370 nan 0.000 0.462 409 I N 0.534 121.139 120.570 0.058 0.000 2.162 409 I HA -0.214 3.956 4.170 -0.001 0.000 0.238 409 I C 2.656 178.819 176.117 0.076 0.000 1.076 409 I CA 0.708 62.053 61.300 0.075 0.000 1.353 409 I CB -0.335 37.727 38.000 0.103 0.000 1.063 409 I HN -0.110 nan 8.210 nan 0.000 0.408 410 Q N 0.712 120.556 119.800 0.073 0.000 2.248 410 Q HA -0.256 4.084 4.340 -0.001 0.000 0.208 410 Q C 1.560 177.608 176.000 0.080 0.000 0.984 410 Q CA 1.644 57.489 55.803 0.070 0.000 0.875 410 Q CB -0.003 28.767 28.738 0.055 0.000 0.910 410 Q HN 0.512 nan 8.270 nan 0.000 0.433 411 D N -0.222 120.221 120.400 0.073 0.000 2.085 411 D HA -0.140 4.499 4.640 -0.001 0.000 0.199 411 D C 1.473 177.822 176.300 0.082 0.000 0.981 411 D CA 0.744 54.791 54.000 0.078 0.000 0.834 411 D CB -0.563 40.274 40.800 0.061 0.000 0.992 411 D HN 0.331 nan 8.370 nan 0.000 0.457 412 N N 0.406 119.148 118.700 0.070 0.000 2.089 412 N HA -0.183 4.557 4.740 -0.001 0.000 0.198 412 N C 1.720 177.278 175.510 0.080 0.000 1.017 412 N CA 0.893 53.983 53.050 0.067 0.000 0.880 412 N CB -0.101 38.426 38.487 0.066 0.000 1.042 412 N HN 0.132 nan 8.380 nan 0.000 0.446 413 L N 0.494 121.773 121.223 0.093 0.000 2.591 413 L HA 0.051 4.391 4.340 -0.001 0.000 0.228 413 L C 1.708 178.670 176.870 0.153 0.000 1.133 413 L CA -0.008 54.898 54.840 0.111 0.000 0.880 413 L CB 0.118 42.239 42.059 0.102 0.000 1.033 413 L HN 0.187 nan 8.230 nan 0.000 0.450 414 L N -1.174 120.148 121.223 0.165 0.000 2.408 414 L HA -0.012 4.327 4.340 -0.001 0.000 0.215 414 L C 2.274 179.281 176.870 0.228 0.000 1.081 414 L CA 0.424 55.430 54.840 0.277 0.000 0.840 414 L CB 0.079 42.289 42.059 0.250 0.000 1.002 414 L HN 0.293 nan 8.230 nan 0.000 0.468 415 Q N 0.137 119.999 119.800 0.104 0.000 1.984 415 Q HA -0.009 4.330 4.340 -0.001 0.000 0.196 415 Q C 2.378 178.360 176.000 -0.030 0.000 0.975 415 Q CA 1.147 56.956 55.803 0.010 0.000 0.827 415 Q CB -0.465 28.283 28.738 0.017 0.000 0.894 415 Q HN 0.363 nan 8.270 nan 0.000 0.438 416 A N 1.969 124.802 122.820 0.021 0.000 1.877 416 A HA -0.295 4.024 4.320 -0.001 0.000 0.218 416 A C 2.196 179.783 177.584 0.004 0.000 1.301 416 A CA 2.056 54.105 52.037 0.020 0.000 0.699 416 A CB -1.339 17.698 19.000 0.060 0.000 0.844 416 A HN 0.423 nan 8.150 nan 0.000 0.464 417 L N -0.003 121.265 121.223 0.075 0.000 2.123 417 L HA -0.284 4.056 4.340 -0.001 0.000 0.217 417 L C 2.244 179.100 176.870 -0.023 0.000 1.081 417 L CA 3.057 57.967 54.840 0.117 0.000 0.772 417 L CB -0.750 41.488 42.059 0.298 0.000 0.890 417 L HN 0.691 nan 8.230 nan 0.000 0.437 418 E N -0.729 119.295 120.200 -0.293 0.000 2.021 418 E HA -0.303 4.046 4.350 -0.001 0.000 0.200 418 E C 2.152 178.485 176.600 -0.444 0.000 1.015 418 E CA 1.869 57.711 56.400 -0.931 0.000 0.824 418 E CB -0.433 28.629 29.700 -1.064 0.000 0.762 418 E HN 0.473 nan 8.360 nan 0.000 0.454 419 L N 1.272 122.337 121.223 -0.264 0.000 2.265 419 L HA -0.189 4.150 4.340 -0.001 0.000 0.215 419 L C 2.268 179.069 176.870 -0.114 0.000 1.117 419 L CA 1.755 56.500 54.840 -0.158 0.000 0.782 419 L CB -0.501 41.494 42.059 -0.107 0.000 0.914 419 L HN 0.212 nan 8.230 nan 0.000 0.441 420 Q N -0.505 119.235 119.800 -0.099 0.000 2.119 420 Q HA -0.149 4.190 4.340 -0.001 0.000 0.201 420 Q C 1.946 177.897 176.000 -0.083 0.000 0.972 420 Q CA 1.960 57.718 55.803 -0.075 0.000 0.847 420 Q CB -0.334 28.384 28.738 -0.033 0.000 0.903 420 Q HN 0.625 nan 8.270 nan 0.000 0.433 421 L N 0.206 121.396 121.223 -0.055 0.000 2.023 421 L HA -0.114 4.226 4.340 -0.001 0.000 0.205 421 L C 2.636 179.506 176.870 -0.000 0.000 1.073 421 L CA 1.562 56.406 54.840 0.007 0.000 0.745 421 L CB -0.846 41.257 42.059 0.074 0.000 0.900 421 L HN 0.265 nan 8.230 nan 0.000 0.435 422 K N 1.061 121.437 120.400 -0.042 0.000 2.015 422 K HA -0.237 4.083 4.320 -0.001 0.000 0.216 422 K C 2.110 178.693 176.600 -0.028 0.000 1.052 422 K CA 1.810 58.078 56.287 -0.032 0.000 0.937 422 K CB -0.309 32.154 32.500 -0.062 0.000 0.719 422 K HN 0.214 nan 8.250 nan 0.000 0.446 423 L N 0.607 121.796 121.223 -0.057 0.000 1.943 423 L HA -0.230 4.109 4.340 -0.001 0.000 0.215 423 L C 2.557 179.376 176.870 -0.085 0.000 1.074 423 L CA 1.941 56.742 54.840 -0.064 0.000 0.759 423 L CB -0.863 41.151 42.059 -0.074 0.000 0.888 423 L HN 0.371 nan 8.230 nan 0.000 0.433 424 N N -0.895 117.715 118.700 -0.149 0.000 2.348 424 N HA -0.178 4.562 4.740 -0.001 0.000 0.185 424 N C 0.168 175.470 175.510 -0.346 0.000 1.019 424 N CA 1.179 54.060 53.050 -0.282 0.000 0.880 424 N CB -0.000 38.253 38.487 -0.389 0.000 0.965 424 N HN 0.422 nan 8.380 nan 0.000 0.437 425 H N -2.234 116.813 119.070 -0.038 0.000 2.538 425 H HA 0.222 4.778 4.556 -0.001 0.000 0.239 425 H C -2.023 173.285 175.328 -0.034 0.000 1.401 425 H CA -1.566 54.460 56.048 -0.037 0.000 1.499 425 H CB 1.709 31.445 29.762 -0.043 0.000 1.624 425 H HN 0.154 nan 8.280 nan 0.000 0.524 426 P HA -0.241 nan 4.420 nan 0.000 0.216 426 P C 1.654 178.969 177.300 0.024 0.000 1.150 426 P CA 1.226 64.345 63.100 0.031 0.000 0.837 426 P CB 0.459 32.168 31.700 0.015 0.000 0.786 427 E N -0.796 119.419 120.200 0.026 0.000 2.086 427 E HA -0.007 4.342 4.350 -0.001 0.000 0.190 427 E C 0.888 177.479 176.600 -0.015 0.000 0.975 427 E CA 0.764 57.164 56.400 0.000 0.000 0.813 427 E CB -1.414 28.280 29.700 -0.010 0.000 0.768 427 E HN 0.006 nan 8.360 nan 0.000 0.457 428 S N 2.163 117.850 115.700 -0.022 0.000 3.679 428 S HA -0.017 4.453 4.470 -0.001 0.000 0.178 428 S C 0.286 174.875 174.600 -0.020 0.000 0.971 428 S CA 0.243 58.406 58.200 -0.061 0.000 1.090 428 S CB -1.046 62.080 63.200 -0.123 0.000 1.529 428 S HN 0.319 nan 8.310 nan 0.000 0.480 429 S N 1.699 117.389 115.700 -0.016 0.000 2.544 429 S HA 0.022 4.491 4.470 -0.001 0.000 0.290 429 S C 0.799 175.400 174.600 0.002 0.000 1.276 429 S CA 0.058 58.256 58.200 -0.002 0.000 1.075 429 S CB 0.073 63.269 63.200 -0.006 0.000 0.849 429 S HN 0.634 nan 8.310 nan 0.000 0.494 430 Q N 1.971 121.787 119.800 0.027 0.000 2.489 430 Q HA -0.170 4.169 4.340 -0.001 0.000 0.259 430 Q C 0.395 176.421 176.000 0.042 0.000 0.934 430 Q CA 0.919 56.749 55.803 0.044 0.000 1.131 430 Q CB -1.906 26.844 28.738 0.019 0.000 1.472 430 Q HN 0.790 nan 8.270 nan 0.000 0.560 431 L N -0.664 120.583 121.223 0.041 0.000 2.046 431 L HA -0.037 4.302 4.340 -0.001 0.000 0.208 431 L C 1.579 178.494 176.870 0.075 0.000 1.077 431 L CA 2.346 57.193 54.840 0.011 0.000 0.747 431 L CB -0.574 41.489 42.059 0.006 0.000 0.896 431 L HN 0.477 nan 8.230 nan 0.000 0.432 432 F N 0.632 120.561 119.950 -0.035 0.000 2.008 432 F HA -0.322 4.205 4.527 -0.001 0.000 0.297 432 F C 2.457 178.250 175.800 -0.013 0.000 1.156 432 F CA 1.941 59.932 58.000 -0.015 0.000 1.191 432 F CB -1.221 37.784 39.000 0.008 0.000 0.955 432 F HN 0.186 nan 8.300 nan 0.000 0.497 433 A N 0.433 123.283 122.820 0.051 0.000 1.884 433 A HA -0.291 4.029 4.320 -0.001 0.000 0.219 433 A C 2.277 179.812 177.584 -0.082 0.000 1.197 433 A CA 2.377 54.374 52.037 -0.066 0.000 0.637 433 A CB -0.840 18.169 19.000 0.015 0.000 0.827 433 A HN 0.389 nan 8.150 nan 0.000 0.450 434 K N -0.808 119.561 120.400 -0.051 0.000 2.044 434 K HA -0.160 4.160 4.320 -0.001 0.000 0.210 434 K C 1.907 178.435 176.600 -0.120 0.000 1.049 434 K CA 1.458 57.697 56.287 -0.079 0.000 0.927 434 K CB -1.127 31.319 32.500 -0.090 0.000 0.713 434 K HN 0.452 nan 8.250 nan 0.000 0.443 435 L N 1.177 122.304 121.223 -0.159 0.000 1.976 435 L HA -0.098 4.241 4.340 -0.001 0.000 0.209 435 L C 2.258 179.044 176.870 -0.140 0.000 1.071 435 L CA 1.443 56.137 54.840 -0.244 0.000 0.746 435 L CB -0.792 41.109 42.059 -0.264 0.000 0.890 435 L HN 0.104 nan 8.230 nan 0.000 0.432 436 L N -0.700 120.432 121.223 -0.151 0.000 2.129 436 L HA -0.273 4.067 4.340 -0.001 0.000 0.212 436 L C 2.719 179.602 176.870 0.021 0.000 1.087 436 L CA 1.130 55.937 54.840 -0.055 0.000 0.757 436 L CB -0.585 41.300 42.059 -0.289 0.000 0.896 436 L HN 0.455 nan 8.230 nan 0.000 0.434 437 Q N -0.230 119.557 119.800 -0.023 0.000 2.061 437 Q HA -0.225 4.114 4.340 -0.001 0.000 0.204 437 Q C 2.199 178.253 176.000 0.090 0.000 0.984 437 Q CA 1.118 56.932 55.803 0.017 0.000 0.846 437 Q CB -0.275 28.458 28.738 -0.007 0.000 0.902 437 Q HN 0.338 nan 8.270 nan 0.000 0.421 438 K N 0.800 121.269 120.400 0.114 0.000 2.189 438 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 438 K C 1.985 178.796 176.600 0.352 0.000 1.046 438 K CA 1.193 57.631 56.287 0.250 0.000 0.928 438 K CB -0.441 32.235 32.500 0.293 0.000 0.720 438 K HN 0.304 nan 8.250 nan 0.000 0.458 439 M N -0.226 119.565 119.600 0.318 0.000 2.146 439 M HA -0.249 4.230 4.480 -0.001 0.000 0.256 439 M C 2.267 178.653 176.300 0.143 0.000 1.075 439 M CA 2.282 57.735 55.300 0.254 0.000 1.082 439 M CB -0.615 32.095 32.600 0.183 0.000 1.355 439 M HN 0.231 nan 8.290 nan 0.000 0.402 440 T N -0.105 114.519 114.554 0.117 0.000 2.708 440 T HA -0.199 4.151 4.350 -0.001 0.000 0.266 440 T C 1.398 176.132 174.700 0.057 0.000 1.037 440 T CA 1.940 64.079 62.100 0.066 0.000 1.146 440 T CB -0.390 68.512 68.868 0.057 0.000 0.865 440 T HN 0.419 nan 8.240 nan 0.000 0.435 441 D N 0.891 121.370 120.400 0.132 0.000 2.126 441 D HA -0.123 4.517 4.640 -0.001 0.000 0.190 441 D C 2.167 178.412 176.300 -0.091 0.000 1.001 441 D CA 1.544 55.630 54.000 0.143 0.000 0.841 441 D CB -0.265 40.832 40.800 0.495 0.000 0.949 441 D HN 0.369 nan 8.370 nan 0.000 0.446 442 L N 0.918 122.084 121.223 -0.095 0.000 2.127 442 L HA -0.167 4.173 4.340 -0.001 0.000 0.211 442 L C 2.461 179.187 176.870 -0.241 0.000 1.089 442 L CA 1.178 55.830 54.840 -0.313 0.000 0.757 442 L CB -0.533 41.468 42.059 -0.096 0.000 0.899 442 L HN -0.070 nan 8.230 nan 0.000 0.434 443 R N -0.149 120.281 120.500 -0.116 0.000 2.092 443 R HA -0.115 4.224 4.340 -0.001 0.000 0.226 443 R C 2.247 178.455 176.300 -0.152 0.000 1.140 443 R CA 1.218 57.259 56.100 -0.100 0.000 0.910 443 R CB -0.947 29.329 30.300 -0.040 0.000 0.822 443 R HN 0.370 nan 8.270 nan 0.000 0.433 444 Q N 0.625 120.349 119.800 -0.126 0.000 2.182 444 Q HA -0.197 4.143 4.340 -0.001 0.000 0.213 444 Q C 2.252 178.121 176.000 -0.218 0.000 1.000 444 Q CA 1.659 57.381 55.803 -0.136 0.000 0.889 444 Q CB -0.596 28.084 28.738 -0.097 0.000 0.932 444 Q HN 0.480 nan 8.270 nan 0.000 0.415 445 I N -0.255 120.116 120.570 -0.332 0.000 2.179 445 I HA -0.232 3.938 4.170 -0.001 0.000 0.242 445 I C 2.285 178.061 176.117 -0.568 0.000 1.088 445 I CA 0.968 61.959 61.300 -0.516 0.000 1.357 445 I CB -0.450 37.070 38.000 -0.800 0.000 1.051 445 I HN -0.011 nan 8.210 nan 0.000 0.409 446 V N 0.536 120.147 119.914 -0.504 0.000 2.453 446 V HA -0.209 3.911 4.120 -0.001 0.000 0.247 446 V C 2.491 178.468 176.094 -0.196 0.000 1.048 446 V CA 2.148 64.228 62.300 -0.368 0.000 1.049 446 V CB -0.943 30.751 31.823 -0.216 0.000 0.672 446 V HN 0.462 nan 8.190 nan 0.000 0.457 447 T N 0.107 114.562 114.554 -0.164 0.000 2.595 447 T HA -0.241 4.108 4.350 -0.001 0.000 0.264 447 T C 1.805 176.440 174.700 -0.108 0.000 1.058 447 T CA 1.976 64.015 62.100 -0.102 0.000 1.166 447 T CB -0.299 68.514 68.868 -0.091 0.000 0.863 447 T HN 0.591 nan 8.240 nan 0.000 0.415 448 E N 0.177 120.287 120.200 -0.150 0.000 2.038 448 E HA -0.237 4.112 4.350 -0.001 0.000 0.195 448 E C 2.201 178.684 176.600 -0.195 0.000 1.000 448 E CA 1.238 57.536 56.400 -0.170 0.000 0.803 448 E CB -0.395 29.187 29.700 -0.197 0.000 0.750 448 E HN 0.564 nan 8.360 nan 0.000 0.448 449 H N 1.658 120.532 119.070 -0.327 0.000 2.265 449 H HA -0.171 4.384 4.556 -0.001 0.000 0.293 449 H C 2.152 177.351 175.328 -0.215 0.000 1.089 449 H CA 1.950 57.799 56.048 -0.333 0.000 1.244 449 H CB -0.560 29.056 29.762 -0.243 0.000 1.355 449 H HN -0.003 nan 8.280 nan 0.000 0.485 450 V N 2.365 122.376 119.914 0.161 0.000 2.220 450 V HA -0.388 3.732 4.120 -0.001 0.000 0.250 450 V C 3.039 179.072 176.094 -0.101 0.000 1.056 450 V CA 2.984 65.343 62.300 0.097 0.000 1.016 450 V CB -0.964 30.902 31.823 0.071 0.000 0.639 450 V HN 0.723 nan 8.190 nan 0.000 0.446 451 Q N -0.587 119.145 119.800 -0.112 0.000 2.389 451 Q HA -0.228 4.112 4.340 -0.001 0.000 0.213 451 Q C 2.009 177.892 176.000 -0.194 0.000 0.989 451 Q CA 2.057 57.780 55.803 -0.133 0.000 0.891 451 Q CB -0.385 28.281 28.738 -0.121 0.000 0.923 451 Q HN 0.609 nan 8.270 nan 0.000 0.455 452 L N -0.170 120.885 121.223 -0.279 0.000 2.084 452 L HA -0.042 4.297 4.340 -0.001 0.000 0.202 452 L C 2.382 179.043 176.870 -0.349 0.000 1.074 452 L CA 0.634 55.265 54.840 -0.349 0.000 0.757 452 L CB -0.286 41.488 42.059 -0.474 0.000 0.918 452 L HN 0.277 nan 8.230 nan 0.000 0.444 453 L N -0.324 120.683 121.223 -0.359 0.000 2.353 453 L HA -0.197 4.142 4.340 -0.001 0.000 0.220 453 L C 2.735 179.462 176.870 -0.238 0.000 1.133 453 L CA 0.711 55.362 54.840 -0.316 0.000 0.798 453 L CB -0.272 41.563 42.059 -0.375 0.000 0.922 453 L HN 0.338 nan 8.230 nan 0.000 0.445 454 Q N -0.529 119.156 119.800 -0.193 0.000 2.050 454 Q HA -0.158 4.182 4.340 -0.001 0.000 0.202 454 Q C 2.089 178.004 176.000 -0.143 0.000 0.980 454 Q CA 1.801 57.524 55.803 -0.133 0.000 0.840 454 Q CB -0.171 28.502 28.738 -0.108 0.000 0.898 454 Q HN 0.378 nan 8.270 nan 0.000 0.424 455 V N 0.970 120.775 119.914 -0.181 0.000 2.251 455 V HA -0.264 3.855 4.120 -0.001 0.000 0.230 455 V C 2.447 178.419 176.094 -0.203 0.000 1.032 455 V CA 1.571 63.762 62.300 -0.181 0.000 0.997 455 V CB -0.913 30.780 31.823 -0.217 0.000 0.643 455 V HN 0.322 nan 8.190 nan 0.000 0.462 456 I N -0.073 120.312 120.570 -0.308 0.000 2.500 456 I HA -0.467 3.703 4.170 -0.001 0.000 0.236 456 I C 2.559 178.560 176.117 -0.193 0.000 0.933 456 I CA 2.541 63.625 61.300 -0.360 0.000 1.250 456 I CB -0.496 37.121 38.000 -0.638 0.000 0.957 456 I HN 0.372 nan 8.210 nan 0.000 0.405 457 K N 1.671 121.979 120.400 -0.153 0.000 2.031 457 K HA -0.172 4.147 4.320 -0.001 0.000 0.205 457 K C 1.794 178.362 176.600 -0.053 0.000 1.049 457 K CA 1.924 58.166 56.287 -0.075 0.000 0.939 457 K CB -0.264 32.197 32.500 -0.065 0.000 0.717 457 K HN 0.425 nan 8.250 nan 0.000 0.438 458 K N -0.101 120.261 120.400 -0.064 0.000 2.589 458 K HA -0.023 4.296 4.320 -0.001 0.000 0.192 458 K C 0.641 177.215 176.600 -0.044 0.000 1.029 458 K CA 1.503 57.763 56.287 -0.045 0.000 1.031 458 K CB -0.139 32.333 32.500 -0.047 0.000 0.821 458 K HN 0.248 nan 8.250 nan 0.000 0.502 459 T N -4.032 110.490 114.554 -0.054 0.000 3.004 459 T HA 0.213 4.563 4.350 -0.001 0.000 0.266 459 T C -0.113 174.573 174.700 -0.023 0.000 0.986 459 T CA -0.548 61.526 62.100 -0.044 0.000 0.902 459 T CB 0.176 69.004 68.868 -0.067 0.000 1.118 459 T HN 0.158 nan 8.240 nan 0.000 0.522 460 E N 1.965 122.153 120.200 -0.020 0.000 3.352 460 E HA 0.271 4.620 4.350 -0.001 0.000 0.254 460 E C 0.911 177.520 176.600 0.015 0.000 1.229 460 E CA -0.039 56.368 56.400 0.011 0.000 0.949 460 E CB 0.758 30.478 29.700 0.033 0.000 1.373 460 E HN 0.355 nan 8.360 nan 0.000 0.392 461 T N -1.350 113.210 114.554 0.010 0.000 3.163 461 T HA -0.117 4.232 4.350 -0.001 0.000 0.260 461 T C 1.044 175.758 174.700 0.023 0.000 1.156 461 T CA 1.123 63.231 62.100 0.013 0.000 1.072 461 T CB 0.021 68.893 68.868 0.006 0.000 0.937 461 T HN 0.341 nan 8.240 nan 0.000 0.528 462 D N 0.402 120.820 120.400 0.029 0.000 2.327 462 D HA 0.024 4.664 4.640 -0.001 0.000 0.205 462 D C 1.069 177.398 176.300 0.049 0.000 0.989 462 D CA -0.255 53.766 54.000 0.034 0.000 0.873 462 D CB -0.460 40.359 40.800 0.031 0.000 0.955 462 D HN 0.405 nan 8.370 nan 0.000 0.515 463 M N 3.052 122.688 119.600 0.060 0.000 2.409 463 M HA -0.017 4.462 4.480 -0.001 0.000 0.376 463 M C 0.202 176.555 176.300 0.088 0.000 1.631 463 M CA -0.689 54.664 55.300 0.088 0.000 0.987 463 M CB -0.016 32.645 32.600 0.100 0.000 2.090 463 M HN 0.071 nan 8.290 nan 0.000 0.474 464 S N 4.588 120.347 115.700 0.098 0.000 2.632 464 S HA 0.780 5.250 4.470 -0.001 0.000 0.267 464 S C -0.482 174.195 174.600 0.128 0.000 1.193 464 S CA -0.923 57.335 58.200 0.096 0.000 1.003 464 S CB 1.075 64.328 63.200 0.089 0.000 1.073 464 S HN 0.958 nan 8.310 nan 0.000 0.553 465 L N 0.589 121.893 121.223 0.136 0.000 3.141 465 L HA 0.245 4.584 4.340 -0.001 0.000 0.254 465 L C -0.733 176.256 176.870 0.198 0.000 0.951 465 L CA -0.149 54.807 54.840 0.194 0.000 1.138 465 L CB 1.326 43.513 42.059 0.212 0.000 1.685 465 L HN 1.001 nan 8.230 nan 0.000 0.556 466 H N 5.575 124.708 119.070 0.104 0.000 3.115 466 H HA 0.022 4.578 4.556 -0.001 0.000 0.324 466 H C -1.815 173.547 175.328 0.056 0.000 1.007 466 H CA -0.136 55.953 56.048 0.068 0.000 1.385 466 H CB 1.229 31.019 29.762 0.047 0.000 1.351 466 H HN 0.433 nan 8.280 nan 0.000 0.592 467 P HA -0.236 nan 4.420 nan 0.000 0.219 467 P C 1.789 179.194 177.300 0.175 0.000 1.158 467 P CA 1.836 64.992 63.100 0.093 0.000 0.895 467 P CB 0.099 31.771 31.700 -0.046 0.000 0.792 468 L N -2.714 118.693 121.223 0.305 0.000 2.127 468 L HA -0.179 4.160 4.340 -0.001 0.000 0.211 468 L C 2.259 179.117 176.870 -0.019 0.000 1.089 468 L CA 1.181 56.073 54.840 0.087 0.000 0.757 468 L CB -0.982 41.067 42.059 -0.016 0.000 0.899 468 L HN 0.023 nan 8.230 nan 0.000 0.434 469 L N -0.459 120.771 121.223 0.011 0.000 2.168 469 L HA -0.077 4.262 4.340 -0.001 0.000 0.203 469 L C 2.570 179.484 176.870 0.075 0.000 1.078 469 L CA 1.267 56.024 54.840 -0.139 0.000 0.780 469 L CB -0.661 41.388 42.059 -0.018 0.000 0.939 469 L HN 0.190 nan 8.230 nan 0.000 0.451 470 Q N 0.325 120.237 119.800 0.187 0.000 2.152 470 Q HA -0.287 4.053 4.340 -0.001 0.000 0.206 470 Q C 2.098 178.183 176.000 0.142 0.000 0.985 470 Q CA 2.294 58.217 55.803 0.199 0.000 0.863 470 Q CB -0.151 28.665 28.738 0.131 0.000 0.904 470 Q HN 0.568 nan 8.270 nan 0.000 0.422 471 E N -0.774 119.472 120.200 0.077 0.000 2.250 471 E HA -0.015 4.335 4.350 -0.001 0.000 0.192 471 E C 1.751 178.351 176.600 0.000 0.000 0.986 471 E CA 0.841 57.266 56.400 0.042 0.000 0.849 471 E CB -0.094 29.626 29.700 0.032 0.000 0.797 471 E HN 0.682 nan 8.360 nan 0.000 0.482 472 I N -1.943 118.590 120.570 -0.061 0.000 3.226 472 I HA 0.059 4.229 4.170 -0.001 0.000 0.277 472 I C 0.149 176.222 176.117 -0.072 0.000 1.243 472 I CA -0.049 61.172 61.300 -0.132 0.000 1.459 472 I CB -0.057 37.807 38.000 -0.226 0.000 1.093 472 I HN -0.116 nan 8.210 nan 0.000 0.453 473 Y N 3.508 123.834 120.300 0.043 0.000 2.532 473 Y HA 0.337 4.886 4.550 -0.001 0.000 0.337 473 Y C 0.098 176.009 175.900 0.018 0.000 1.274 473 Y CA -0.422 57.723 58.100 0.074 0.000 1.817 473 Y CB -0.396 38.136 38.460 0.120 0.000 1.769 473 Y HN 0.105 nan 8.280 nan 0.000 0.447 474 K N 2.078 122.544 120.400 0.110 0.000 2.464 474 K HA 0.258 4.577 4.320 -0.001 0.000 0.252 474 K C -1.209 175.399 176.600 0.014 0.000 1.000 474 K CA -0.579 55.725 56.287 0.028 0.000 0.951 474 K CB 0.294 32.761 32.500 -0.055 0.000 1.183 474 K HN 0.274 nan 8.250 nan 0.000 0.445 475 D N 3.897 124.319 120.400 0.035 0.000 2.487 475 D HA 0.199 4.839 4.640 -0.001 0.000 0.243 475 D C 0.324 176.634 176.300 0.018 0.000 1.154 475 D CA 0.616 54.628 54.000 0.021 0.000 0.876 475 D CB 0.231 41.037 40.800 0.009 0.000 1.161 475 D HN 0.492 nan 8.370 nan 0.000 0.478 476 L N 0.000 121.234 121.223 0.019 0.000 2.949 476 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 476 L CA 0.000 54.860 54.840 0.034 0.000 0.813 476 L CB 0.000 42.079 42.059 0.033 0.000 0.961 476 L HN 0.000 nan 8.230 nan 0.000 0.502