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 2q6s_1_A DATA FIRST_RESID 207 DATA SEQUENCE ESADLRALAK HLYDSYIKSF PLTKAKARAI LTGKTTDKSP FVIYDMNSLM DATA SEQUENCE MGEDXXXXXX XXXXXXXXKE 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 PLLQEIYK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 207 E HA 0.000 nan 4.350 nan 0.000 0.291 207 E C 0.000 176.600 176.600 -0.000 0.000 1.382 207 E CA 0.000 56.400 56.400 0.000 0.000 0.976 207 E CB 0.000 29.699 29.700 -0.002 0.000 0.812 208 S N 1.314 117.012 115.700 -0.003 0.000 2.365 208 S HA -0.205 4.264 4.470 -0.002 0.000 0.225 208 S C 2.011 176.613 174.600 0.003 0.000 1.039 208 S CA 1.684 59.882 58.200 -0.004 0.000 1.033 208 S CB -0.176 63.019 63.200 -0.008 0.000 0.887 208 S HN 0.429 nan 8.310 nan 0.000 0.447 209 A N 1.625 124.448 122.820 0.005 0.000 1.972 209 A HA -0.167 4.152 4.320 -0.002 0.000 0.219 209 A C 1.812 179.405 177.584 0.015 0.000 1.169 209 A CA 1.684 53.727 52.037 0.010 0.000 0.635 209 A CB -0.599 18.406 19.000 0.009 0.000 0.810 209 A HN 0.422 nan 8.150 nan 0.000 0.446 210 D N 0.096 120.503 120.400 0.012 0.000 2.117 210 D HA -0.105 4.534 4.640 -0.002 0.000 0.197 210 D C 1.969 178.282 176.300 0.022 0.000 0.987 210 D CA 1.175 55.183 54.000 0.014 0.000 0.829 210 D CB -0.232 40.573 40.800 0.008 0.000 0.961 210 D HN 0.480 nan 8.370 nan 0.000 0.460 211 L N 0.609 121.844 121.223 0.020 0.000 2.109 211 L HA -0.088 4.251 4.340 -0.002 0.000 0.207 211 L C 2.504 179.397 176.870 0.037 0.000 1.086 211 L CA 0.670 55.526 54.840 0.027 0.000 0.760 211 L CB -0.237 41.829 42.059 0.012 0.000 0.910 211 L HN -0.120 nan 8.230 nan 0.000 0.437 212 R N 0.541 121.059 120.500 0.030 0.000 2.096 212 R HA -0.055 4.284 4.340 -0.002 0.000 0.235 212 R C 2.306 178.641 176.300 0.059 0.000 1.127 212 R CA 1.390 57.512 56.100 0.038 0.000 0.968 212 R CB -1.072 29.244 30.300 0.026 0.000 0.861 212 R HN 0.334 nan 8.270 nan 0.000 0.440 213 A N 0.971 123.824 122.820 0.055 0.000 1.969 213 A HA -0.112 4.207 4.320 -0.002 0.000 0.218 213 A C 2.153 179.800 177.584 0.105 0.000 1.169 213 A CA 1.015 53.094 52.037 0.069 0.000 0.635 213 A CB -0.393 18.633 19.000 0.044 0.000 0.810 213 A HN 0.208 nan 8.150 nan 0.000 0.445 214 L N -0.407 120.872 121.223 0.094 0.000 2.044 214 L HA 0.083 4.423 4.340 -0.002 0.000 0.205 214 L C 2.659 179.633 176.870 0.174 0.000 1.075 214 L CA 2.003 56.920 54.840 0.128 0.000 0.747 214 L CB -0.909 41.203 42.059 0.088 0.000 0.903 214 L HN 0.313 nan 8.230 nan 0.000 0.435 215 A N -0.524 122.374 122.820 0.130 0.000 1.908 215 A HA -0.275 4.044 4.320 -0.002 0.000 0.218 215 A C 2.336 180.021 177.584 0.169 0.000 1.181 215 A CA 2.130 54.244 52.037 0.129 0.000 0.627 215 A CB -0.570 18.477 19.000 0.077 0.000 0.818 215 A HN 0.420 nan 8.150 nan 0.000 0.445 216 K N -1.216 119.283 120.400 0.165 0.000 2.057 216 K HA -0.157 4.162 4.320 -0.002 0.000 0.207 216 K C 1.974 178.697 176.600 0.206 0.000 1.049 216 K CA 1.743 58.144 56.287 0.190 0.000 0.931 216 K CB -0.410 32.177 32.500 0.145 0.000 0.714 216 K HN 0.789 nan 8.250 nan 0.000 0.440 217 H N 0.038 119.178 119.070 0.116 0.000 2.321 217 H HA -0.020 4.535 4.556 -0.002 0.000 0.300 217 H C 1.566 176.977 175.328 0.139 0.000 1.087 217 H CA 1.860 57.967 56.048 0.098 0.000 1.319 217 H CB -0.103 29.698 29.762 0.064 0.000 1.379 217 H HN 0.064 nan 8.280 nan 0.000 0.501 218 L N -0.873 120.403 121.223 0.089 0.000 2.093 218 L HA -0.138 4.201 4.340 -0.002 0.000 0.208 218 L C 2.244 179.294 176.870 0.300 0.000 1.085 218 L CA 1.114 56.030 54.840 0.127 0.000 0.755 218 L CB -0.620 41.597 42.059 0.264 0.000 0.904 218 L HN 0.308 nan 8.230 nan 0.000 0.435 219 Y N 1.274 121.640 120.300 0.112 0.000 2.181 219 Y HA -0.306 4.243 4.550 -0.001 0.000 0.288 219 Y C 2.264 178.252 175.900 0.147 0.000 1.146 219 Y CA 1.682 59.843 58.100 0.102 0.000 1.164 219 Y CB -0.454 38.032 38.460 0.042 0.000 0.982 219 Y HN 0.284 nan 8.280 nan 0.000 0.515 220 D N -0.972 119.444 120.400 0.026 0.000 2.123 220 D HA -0.164 4.475 4.640 -0.002 0.000 0.196 220 D C 2.033 178.300 176.300 -0.055 0.000 0.992 220 D CA 1.961 55.907 54.000 -0.091 0.000 0.833 220 D CB -0.084 40.688 40.800 -0.046 0.000 0.954 220 D HN 0.345 nan 8.370 nan 0.000 0.455 221 S N -1.245 114.439 115.700 -0.027 0.000 2.406 221 S HA -0.108 4.361 4.470 -0.002 0.000 0.228 221 S C 1.715 176.444 174.600 0.215 0.000 1.020 221 S CA 0.495 58.710 58.200 0.025 0.000 0.965 221 S CB -0.599 62.553 63.200 -0.080 0.000 0.798 221 S HN 0.455 nan 8.310 nan 0.000 0.488 222 Y N 2.543 122.974 120.300 0.218 0.000 2.145 222 Y HA -0.165 4.385 4.550 -0.001 0.000 0.286 222 Y C 1.930 177.869 175.900 0.066 0.000 1.145 222 Y CA 1.319 59.497 58.100 0.130 0.000 1.148 222 Y CB -0.265 38.308 38.460 0.189 0.000 0.981 222 Y HN 0.085 nan 8.280 nan 0.000 0.507 223 I N 0.949 121.607 120.570 0.147 0.000 2.226 223 I HA -0.288 3.881 4.170 -0.002 0.000 0.245 223 I C 2.019 178.088 176.117 -0.080 0.000 1.100 223 I CA 1.641 62.935 61.300 -0.010 0.000 1.374 223 I CB -1.282 36.626 38.000 -0.153 0.000 1.057 223 I HN 0.294 nan 8.210 nan 0.000 0.413 224 K N 0.041 120.387 120.400 -0.090 0.000 2.288 224 K HA 0.011 4.330 4.320 -0.002 0.000 0.201 224 K C 2.054 178.547 176.600 -0.179 0.000 1.048 224 K CA 0.920 57.141 56.287 -0.109 0.000 0.956 224 K CB -0.004 32.446 32.500 -0.084 0.000 0.746 224 K HN 0.150 nan 8.250 nan 0.000 0.461 225 S N -0.013 115.505 115.700 -0.303 0.000 2.483 225 S HA 0.156 4.625 4.470 -0.002 0.000 0.221 225 S C -0.149 174.013 174.600 -0.730 0.000 1.030 225 S CA 0.177 58.040 58.200 -0.563 0.000 0.925 225 S CB 0.240 62.979 63.200 -0.768 0.000 0.795 225 S HN 0.059 nan 8.310 nan 0.000 0.511 226 F N 2.228 122.002 119.950 -0.293 0.000 2.434 226 F HA 0.412 4.938 4.527 -0.002 0.000 0.355 226 F C -1.881 173.777 175.800 -0.237 0.000 1.115 226 F CA -2.574 55.219 58.000 -0.344 0.000 1.010 226 F CB 1.385 40.003 39.000 -0.637 0.000 1.234 226 F HN -0.078 nan 8.300 nan 0.000 0.439 227 P HA -0.070 nan 4.420 nan 0.000 0.222 227 P C 0.251 177.556 177.300 0.008 0.000 1.153 227 P CA 0.798 63.891 63.100 -0.012 0.000 0.798 227 P CB 0.850 32.539 31.700 -0.018 0.000 0.796 228 L N 1.860 123.089 121.223 0.011 0.000 2.297 228 L HA 0.325 4.664 4.340 -0.002 0.000 0.277 228 L C 0.257 177.132 176.870 0.009 0.000 1.040 228 L CA -0.696 54.153 54.840 0.015 0.000 0.867 228 L CB 0.163 42.230 42.059 0.013 0.000 1.244 228 L HN -0.096 nan 8.230 nan 0.000 0.433 229 T N 0.162 114.745 114.554 0.049 0.000 2.816 229 T HA 0.228 4.577 4.350 -0.002 0.000 0.282 229 T C 1.096 175.865 174.700 0.114 0.000 0.993 229 T CA -0.326 61.841 62.100 0.112 0.000 0.994 229 T CB 1.023 70.011 68.868 0.200 0.000 1.025 229 T HN 0.620 nan 8.240 nan 0.000 0.529 230 K N 0.327 120.822 120.400 0.158 0.000 2.097 230 K HA -0.059 4.260 4.320 -0.002 0.000 0.206 230 K C 2.432 179.092 176.600 0.100 0.000 1.049 230 K CA 1.190 57.548 56.287 0.118 0.000 0.933 230 K CB -0.837 31.737 32.500 0.124 0.000 0.717 230 K HN 0.727 nan 8.250 nan 0.000 0.442 231 A N 1.493 124.384 122.820 0.118 0.000 1.908 231 A HA -0.222 4.097 4.320 -0.002 0.000 0.218 231 A C 2.034 179.663 177.584 0.074 0.000 1.181 231 A CA 1.907 54.000 52.037 0.093 0.000 0.627 231 A CB -0.469 18.598 19.000 0.112 0.000 0.818 231 A HN 0.391 nan 8.150 nan 0.000 0.445 232 K N -0.386 120.061 120.400 0.078 0.000 2.025 232 K HA -0.038 4.281 4.320 -0.002 0.000 0.207 232 K C 2.165 178.798 176.600 0.055 0.000 1.049 232 K CA 1.231 57.554 56.287 0.060 0.000 0.933 232 K CB -0.364 32.170 32.500 0.057 0.000 0.714 232 K HN 0.340 nan 8.250 nan 0.000 0.438 233 A N 1.523 124.380 122.820 0.063 0.000 1.908 233 A HA -0.168 4.151 4.320 -0.002 0.000 0.218 233 A C 2.045 179.663 177.584 0.057 0.000 1.181 233 A CA 1.359 53.436 52.037 0.066 0.000 0.627 233 A CB -0.477 18.567 19.000 0.072 0.000 0.818 233 A HN 0.228 nan 8.150 nan 0.000 0.445 234 R N -0.370 120.161 120.500 0.052 0.000 2.092 234 R HA -0.031 4.308 4.340 -0.002 0.000 0.231 234 R C 2.345 178.658 176.300 0.022 0.000 1.119 234 R CA 1.394 57.515 56.100 0.036 0.000 0.970 234 R CB -1.254 29.067 30.300 0.035 0.000 0.864 234 R HN 0.541 nan 8.270 nan 0.000 0.440 235 A N 0.759 123.594 122.820 0.026 0.000 1.969 235 A HA -0.051 4.268 4.320 -0.002 0.000 0.218 235 A C 2.271 179.860 177.584 0.008 0.000 1.169 235 A CA 0.919 52.966 52.037 0.016 0.000 0.635 235 A CB -0.339 18.674 19.000 0.023 0.000 0.810 235 A HN 0.179 nan 8.150 nan 0.000 0.445 236 I N -0.578 120.001 120.570 0.015 0.000 2.233 236 I HA -0.192 3.977 4.170 -0.002 0.000 0.243 236 I C 2.270 178.369 176.117 -0.031 0.000 1.093 236 I CA 0.938 62.241 61.300 0.005 0.000 1.380 236 I CB -0.283 37.736 38.000 0.032 0.000 1.067 236 I HN 0.240 nan 8.210 nan 0.000 0.413 237 L N 0.224 121.432 121.223 -0.026 0.000 2.141 237 L HA -0.145 4.194 4.340 -0.002 0.000 0.209 237 L C 2.202 179.020 176.870 -0.086 0.000 1.094 237 L CA 1.654 56.447 54.840 -0.078 0.000 0.763 237 L CB -0.733 41.316 42.059 -0.017 0.000 0.908 237 L HN 0.411 nan 8.230 nan 0.000 0.437 238 T N -3.206 111.321 114.554 -0.045 0.000 3.244 238 T HA 0.394 4.743 4.350 -0.002 0.000 0.254 238 T C 1.265 175.940 174.700 -0.042 0.000 1.024 238 T CA 0.128 62.203 62.100 -0.042 0.000 0.920 238 T CB 0.065 68.920 68.868 -0.021 0.000 1.042 238 T HN 0.450 nan 8.240 nan 0.000 0.572 239 G N 3.076 111.845 108.800 -0.051 0.000 2.690 239 G HA2 -0.481 3.478 3.960 -0.002 0.000 0.334 239 G HA3 -0.481 3.478 3.960 -0.002 0.000 0.334 239 G C 0.653 175.536 174.900 -0.028 0.000 1.250 239 G CA 0.886 45.959 45.100 -0.045 0.000 0.994 239 G HN 0.654 nan 8.290 nan 0.000 0.549 240 K N -0.774 119.609 120.400 -0.027 0.000 3.445 240 K HA -0.247 4.072 4.320 -0.002 0.000 0.316 240 K C 0.842 177.434 176.600 -0.013 0.000 1.278 240 K CA 2.208 58.484 56.287 -0.018 0.000 0.976 240 K CB -1.880 30.611 32.500 -0.015 0.000 1.238 240 K HN 1.580 nan 8.250 nan 0.000 0.430 241 T N -4.224 110.322 114.554 -0.014 0.000 2.901 241 T HA 0.461 4.810 4.350 -0.002 0.000 0.293 241 T C 0.817 175.512 174.700 -0.008 0.000 1.084 241 T CA -0.170 61.926 62.100 -0.008 0.000 1.008 241 T CB 2.054 70.921 68.868 -0.002 0.000 1.170 241 T HN 0.080 nan 8.240 nan 0.000 0.509 242 T N -2.745 111.807 114.554 -0.003 0.000 2.985 242 T HA 0.176 4.525 4.350 -0.002 0.000 0.254 242 T C 0.702 175.406 174.700 0.007 0.000 1.021 242 T CA 0.256 62.355 62.100 -0.001 0.000 0.957 242 T CB -0.370 68.498 68.868 0.000 0.000 1.047 242 T HN 0.551 nan 8.240 nan 0.000 0.511 243 D N 2.431 122.836 120.400 0.008 0.000 2.156 243 D HA -0.078 4.561 4.640 -0.002 0.000 0.190 243 D C 1.084 177.396 176.300 0.019 0.000 0.998 243 D CA 1.354 55.362 54.000 0.013 0.000 0.842 243 D CB 0.006 40.814 40.800 0.013 0.000 0.974 243 D HN 0.400 nan 8.370 nan 0.000 0.447 244 K N 0.020 120.432 120.400 0.020 0.000 2.920 244 K HA 0.298 4.617 4.320 -0.002 0.000 0.175 244 K C -1.300 175.317 176.600 0.028 0.000 1.099 244 K CA -0.170 56.135 56.287 0.030 0.000 0.939 244 K CB 0.862 33.382 32.500 0.034 0.000 1.148 244 K HN -0.044 nan 8.250 nan 0.000 0.613 245 S N 2.969 118.682 115.700 0.021 0.000 2.564 245 S HA 0.270 4.739 4.470 -0.002 0.000 0.278 245 S C -2.188 172.439 174.600 0.044 0.000 1.333 245 S CA -0.885 57.320 58.200 0.009 0.000 1.048 245 S CB 0.654 63.848 63.200 -0.010 0.000 0.900 245 S HN 0.426 nan 8.310 nan 0.000 0.505 246 P HA 0.306 nan 4.420 nan 0.000 0.279 246 P C -0.808 176.581 177.300 0.149 0.000 1.252 246 P CA -0.701 62.474 63.100 0.124 0.000 0.811 246 P CB 0.431 32.223 31.700 0.153 0.000 1.035 247 F N 2.068 122.070 119.950 0.086 0.000 2.467 247 F HA 0.212 4.738 4.527 -0.002 0.000 0.362 247 F C -0.219 175.668 175.800 0.146 0.000 1.090 247 F CA -0.082 57.973 58.000 0.091 0.000 1.202 247 F CB 0.596 39.638 39.000 0.070 0.000 1.113 247 F HN -0.027 nan 8.300 nan 0.000 0.541 248 V N 8.320 128.097 119.914 -0.228 0.000 2.364 248 V HA 0.233 4.352 4.120 -0.002 0.000 0.272 248 V C 0.125 176.296 176.094 0.127 0.000 1.036 248 V CA -0.579 61.767 62.300 0.076 0.000 0.880 248 V CB 1.057 32.924 31.823 0.074 0.000 0.991 248 V HN 0.529 nan 8.190 nan 0.000 0.460 249 I N 6.542 127.243 120.570 0.218 0.000 2.297 249 I HA 0.256 4.425 4.170 -0.002 0.000 0.291 249 I C 0.474 176.538 176.117 -0.089 0.000 1.033 249 I CA -0.074 61.237 61.300 0.019 0.000 1.253 249 I CB 0.416 38.392 38.000 -0.040 0.000 1.396 249 I HN 0.823 nan 8.210 nan 0.000 0.476 250 Y N 3.062 123.195 120.300 -0.279 0.000 2.432 250 Y HA 0.442 4.991 4.550 -0.001 0.000 0.252 250 Y C -0.322 175.476 175.900 -0.170 0.000 1.097 250 Y CA -0.754 57.256 58.100 -0.151 0.000 1.250 250 Y CB 0.306 38.745 38.460 -0.036 0.000 1.245 250 Y HN 0.502 nan 8.280 nan 0.000 0.522 251 D N -1.140 118.725 120.400 -0.893 0.000 2.692 251 D HA 0.162 4.801 4.640 -0.002 0.000 0.303 251 D C 0.226 176.213 176.300 -0.523 0.000 1.278 251 D CA -0.728 52.982 54.000 -0.484 0.000 0.852 251 D CB 0.518 41.132 40.800 -0.310 0.000 1.375 251 D HN -0.057 nan 8.370 nan 0.000 0.453 252 M N 0.457 120.019 119.600 -0.064 0.000 2.346 252 M HA -0.039 4.440 4.480 -0.002 0.000 0.263 252 M C 1.158 177.401 176.300 -0.095 0.000 1.064 252 M CA 1.334 56.642 55.300 0.012 0.000 1.083 252 M CB -0.691 31.971 32.600 0.104 0.000 1.399 252 M HN 0.380 nan 8.290 nan 0.000 0.435 253 N N -0.404 118.200 118.700 -0.159 0.000 2.080 253 N HA -0.085 4.654 4.740 -0.002 0.000 0.189 253 N C 1.678 177.103 175.510 -0.142 0.000 1.036 253 N CA 1.861 54.833 53.050 -0.130 0.000 0.846 253 N CB -1.071 37.343 38.487 -0.122 0.000 1.015 253 N HN 0.296 nan 8.380 nan 0.000 0.423 254 S N 1.668 117.190 115.700 -0.296 0.000 2.359 254 S HA -0.108 4.362 4.470 -0.002 0.000 0.224 254 S C 2.002 176.576 174.600 -0.043 0.000 1.035 254 S CA 0.743 58.870 58.200 -0.123 0.000 1.018 254 S CB -0.641 62.346 63.200 -0.356 0.000 0.876 254 S HN 0.243 nan 8.310 nan 0.000 0.448 255 L N 1.606 122.688 121.223 -0.235 0.000 2.021 255 L HA -0.124 4.215 4.340 -0.002 0.000 0.215 255 L C 2.356 179.189 176.870 -0.061 0.000 1.074 255 L CA 2.056 56.813 54.840 -0.137 0.000 0.760 255 L CB -0.537 41.467 42.059 -0.093 0.000 0.889 255 L HN 0.407 nan 8.230 nan 0.000 0.433 256 M N -1.769 117.797 119.600 -0.056 0.000 2.077 256 M HA -0.214 4.265 4.480 -0.002 0.000 0.261 256 M C 2.186 178.442 176.300 -0.073 0.000 1.070 256 M CA 1.930 57.202 55.300 -0.046 0.000 1.125 256 M CB -0.072 32.511 32.600 -0.029 0.000 1.339 256 M HN 0.297 nan 8.290 nan 0.000 0.409 257 M N -0.272 119.293 119.600 -0.060 0.000 2.296 257 M HA -0.065 4.414 4.480 -0.002 0.000 0.265 257 M C 2.076 178.157 176.300 -0.365 0.000 1.064 257 M CA 1.529 56.773 55.300 -0.095 0.000 1.109 257 M CB -0.797 31.841 32.600 0.063 0.000 1.396 257 M HN 0.573 nan 8.290 nan 0.000 0.430 258 G N -0.289 108.247 108.800 -0.441 0.000 2.403 258 G HA2 -0.115 3.844 3.960 -0.002 0.000 0.216 258 G HA3 -0.115 3.844 3.960 -0.002 0.000 0.216 258 G C 0.589 175.253 174.900 -0.393 0.000 1.154 258 G CA -0.078 44.546 45.100 -0.793 0.000 0.784 258 G HN 0.430 nan 8.290 nan 0.000 0.538 259 E N 1.952 122.033 120.200 -0.198 0.000 2.026 259 E HA 0.095 4.444 4.350 -0.002 0.000 0.249 259 E C -0.701 175.823 176.600 -0.126 0.000 1.273 259 E CA 0.401 56.732 56.400 -0.116 0.000 0.991 259 E CB 0.010 29.671 29.700 -0.064 0.000 1.076 259 E HN 0.266 nan 8.360 nan 0.000 0.438 276 E N 0.630 120.800 120.200 -0.050 0.000 2.408 276 E HA 0.064 4.413 4.350 -0.002 0.000 0.259 276 E C 1.066 177.618 176.600 -0.079 0.000 1.110 276 E CA 0.688 57.057 56.400 -0.053 0.000 0.929 276 E CB 1.191 30.861 29.700 -0.050 0.000 0.971 276 E HN -0.006 nan 8.360 nan 0.000 0.438 277 V N 4.003 123.888 119.914 -0.047 0.000 2.250 277 V HA -0.348 3.771 4.120 -0.002 0.000 0.250 277 V C 1.826 177.857 176.094 -0.104 0.000 1.060 277 V CA 3.192 65.477 62.300 -0.026 0.000 1.030 277 V CB -0.831 31.015 31.823 0.038 0.000 0.643 277 V HN 0.811 nan 8.190 nan 0.000 0.445 278 A N -0.485 122.216 122.820 -0.198 0.000 1.933 278 A HA -0.153 4.166 4.320 -0.002 0.000 0.218 278 A C 2.109 179.285 177.584 -0.680 0.000 1.175 278 A CA 2.210 54.024 52.037 -0.372 0.000 0.628 278 A CB -0.653 18.144 19.000 -0.339 0.000 0.814 278 A HN 0.672 nan 8.150 nan 0.000 0.444 279 I N -1.447 118.737 120.570 -0.643 0.000 2.353 279 I HA -0.197 3.972 4.170 -0.002 0.000 0.248 279 I C 2.737 178.737 176.117 -0.194 0.000 1.119 279 I CA 1.125 62.104 61.300 -0.535 0.000 1.417 279 I CB -0.313 37.495 38.000 -0.319 0.000 1.078 279 I HN 0.245 nan 8.210 nan 0.000 0.421 280 R N 0.791 121.216 120.500 -0.125 0.000 2.081 280 R HA -0.112 4.227 4.340 -0.002 0.000 0.235 280 R C 2.333 178.636 176.300 0.004 0.000 1.131 280 R CA 1.505 57.583 56.100 -0.036 0.000 0.960 280 R CB -0.237 30.055 30.300 -0.014 0.000 0.856 280 R HN 0.310 nan 8.270 nan 0.000 0.436 281 I N -0.409 120.164 120.570 0.005 0.000 2.163 281 I HA -0.287 3.882 4.170 -0.002 0.000 0.240 281 I C 2.110 178.276 176.117 0.081 0.000 1.081 281 I CA 1.166 62.518 61.300 0.087 0.000 1.353 281 I CB -0.324 37.751 38.000 0.126 0.000 1.054 281 I HN 0.109 nan 8.210 nan 0.000 0.407 282 F N 1.525 121.344 119.950 -0.219 0.000 2.091 282 F HA -0.328 4.198 4.527 -0.002 0.000 0.299 282 F C 2.635 178.395 175.800 -0.067 0.000 1.103 282 F CA 2.041 59.858 58.000 -0.305 0.000 1.228 282 F CB -0.316 38.383 39.000 -0.500 0.000 0.984 282 F HN 0.025 nan 8.300 nan 0.000 0.477 283 Q N -0.252 119.560 119.800 0.020 0.000 2.119 283 Q HA -0.043 4.296 4.340 -0.002 0.000 0.201 283 Q C 2.495 178.516 176.000 0.036 0.000 0.972 283 Q CA 1.345 57.162 55.803 0.023 0.000 0.847 283 Q CB -0.672 28.121 28.738 0.092 0.000 0.903 283 Q HN 0.564 nan 8.270 nan 0.000 0.433 284 G N 0.037 108.872 108.800 0.059 0.000 2.476 284 G HA2 -0.313 3.646 3.960 -0.002 0.000 0.218 284 G HA3 -0.313 3.646 3.960 -0.002 0.000 0.218 284 G C 1.434 176.417 174.900 0.139 0.000 1.164 284 G CA 1.165 46.342 45.100 0.128 0.000 0.768 284 G HN 0.460 nan 8.290 nan 0.000 0.560 285 C N -0.208 119.131 119.300 0.066 0.000 2.435 285 C HA 0.024 4.483 4.460 -0.002 0.000 0.279 285 C C 2.761 177.734 174.990 -0.028 0.000 1.321 285 C CA 0.985 60.036 59.018 0.056 0.000 1.752 285 C CB -0.888 26.963 27.740 0.184 0.000 1.959 285 C HN 0.643 nan 8.230 nan 0.000 0.500 286 Q N 0.125 119.850 119.800 -0.125 0.000 2.084 286 Q HA -0.213 4.126 4.340 -0.002 0.000 0.202 286 Q C 1.983 177.994 176.000 0.017 0.000 0.978 286 Q CA 1.788 57.537 55.803 -0.089 0.000 0.844 286 Q CB -0.339 28.300 28.738 -0.165 0.000 0.898 286 Q HN 0.679 nan 8.270 nan 0.000 0.426 287 F N 0.724 120.638 119.950 -0.059 0.000 2.234 287 F HA -0.076 4.450 4.527 -0.001 0.000 0.299 287 F C 2.098 177.851 175.800 -0.078 0.000 1.087 287 F CA 1.359 59.322 58.000 -0.062 0.000 1.340 287 F CB -0.076 38.911 39.000 -0.022 0.000 1.031 287 F HN 0.008 nan 8.300 nan 0.000 0.500 288 R N 0.746 121.069 120.500 -0.295 0.000 2.115 288 R HA -0.067 4.273 4.340 -0.002 0.000 0.230 288 R C 2.069 178.188 176.300 -0.301 0.000 1.111 288 R CA 1.855 57.742 56.100 -0.355 0.000 0.976 288 R CB -1.148 29.077 30.300 -0.124 0.000 0.870 288 R HN 0.283 nan 8.270 nan 0.000 0.445 289 S N -0.412 115.164 115.700 -0.207 0.000 2.382 289 S HA -0.086 4.384 4.470 -0.002 0.000 0.228 289 S C 1.915 176.382 174.600 -0.221 0.000 1.027 289 S CA 1.240 59.334 58.200 -0.176 0.000 0.991 289 S CB -0.258 62.904 63.200 -0.062 0.000 0.823 289 S HN 0.140 nan 8.310 nan 0.000 0.469 290 V N 2.111 121.844 119.914 -0.302 0.000 2.295 290 V HA -0.204 3.915 4.120 -0.002 0.000 0.246 290 V C 2.375 178.256 176.094 -0.356 0.000 1.049 290 V CA 1.722 63.794 62.300 -0.380 0.000 1.024 290 V CB -0.645 30.829 31.823 -0.580 0.000 0.648 290 V HN 0.516 nan 8.190 nan 0.000 0.447 291 E N 0.226 120.154 120.200 -0.454 0.000 2.077 291 E HA -0.198 4.151 4.350 -0.002 0.000 0.193 291 E C 2.354 178.830 176.600 -0.206 0.000 0.989 291 E CA 1.282 57.475 56.400 -0.345 0.000 0.800 291 E CB -0.355 29.086 29.700 -0.431 0.000 0.746 291 E HN 0.601 nan 8.360 nan 0.000 0.452 292 A N 1.232 123.935 122.820 -0.195 0.000 1.865 292 A HA -0.185 4.134 4.320 -0.002 0.000 0.217 292 A C 2.572 180.108 177.584 -0.080 0.000 1.191 292 A CA 1.534 53.503 52.037 -0.113 0.000 0.623 292 A CB -0.929 17.976 19.000 -0.157 0.000 0.826 292 A HN 0.124 nan 8.150 nan 0.000 0.444 293 V N 0.107 119.948 119.914 -0.121 0.000 2.282 293 V HA -0.382 3.737 4.120 -0.002 0.000 0.249 293 V C 2.686 178.733 176.094 -0.078 0.000 1.057 293 V CA 2.448 64.690 62.300 -0.096 0.000 1.032 293 V CB -1.075 30.676 31.823 -0.121 0.000 0.645 293 V HN 0.673 nan 8.190 nan 0.000 0.447 294 Q N -0.349 119.390 119.800 -0.102 0.000 2.077 294 Q HA -0.289 4.050 4.340 -0.002 0.000 0.206 294 Q C 2.283 178.228 176.000 -0.093 0.000 0.989 294 Q CA 2.182 57.932 55.803 -0.089 0.000 0.853 294 Q CB -0.250 28.428 28.738 -0.100 0.000 0.907 294 Q HN 0.712 nan 8.270 nan 0.000 0.418 295 E N 0.256 120.398 120.200 -0.096 0.000 2.051 295 E HA -0.177 4.172 4.350 -0.002 0.000 0.192 295 E C 2.037 178.541 176.600 -0.161 0.000 0.991 295 E CA 0.943 57.244 56.400 -0.165 0.000 0.799 295 E CB -0.027 29.629 29.700 -0.072 0.000 0.748 295 E HN 0.279 nan 8.360 nan 0.000 0.449 296 I N 1.275 121.880 120.570 0.058 0.000 2.151 296 I HA -0.265 3.904 4.170 -0.002 0.000 0.243 296 I C 2.278 178.405 176.117 0.017 0.000 1.080 296 I CA 1.551 62.928 61.300 0.129 0.000 1.339 296 I CB -1.611 36.441 38.000 0.085 0.000 1.039 296 I HN 0.158 nan 8.210 nan 0.000 0.409 297 T N 0.264 114.795 114.554 -0.038 0.000 2.746 297 T HA -0.220 4.129 4.350 -0.002 0.000 0.267 297 T C 1.863 176.508 174.700 -0.092 0.000 1.039 297 T CA 1.508 63.572 62.100 -0.060 0.000 1.142 297 T CB -0.255 68.594 68.868 -0.032 0.000 0.866 297 T HN 0.400 nan 8.240 nan 0.000 0.444 298 E N -0.334 119.807 120.200 -0.099 0.000 2.110 298 E HA -0.174 4.175 4.350 -0.002 0.000 0.193 298 E C 1.979 178.500 176.600 -0.131 0.000 0.988 298 E CA 1.004 57.334 56.400 -0.117 0.000 0.804 298 E CB -0.136 29.475 29.700 -0.148 0.000 0.745 298 E HN 0.641 nan 8.360 nan 0.000 0.458 299 Y N 0.493 120.620 120.300 -0.288 0.000 2.220 299 Y HA -0.044 4.505 4.550 -0.002 0.000 0.291 299 Y C 2.012 177.790 175.900 -0.204 0.000 1.129 299 Y CA 1.325 59.270 58.100 -0.258 0.000 1.161 299 Y CB -0.525 37.763 38.460 -0.287 0.000 0.997 299 Y HN 0.073 nan 8.280 nan 0.000 0.522 300 A N 0.866 123.463 122.820 -0.371 0.000 1.892 300 A HA -0.288 4.031 4.320 -0.002 0.000 0.218 300 A C 2.181 179.323 177.584 -0.736 0.000 1.188 300 A CA 2.329 53.911 52.037 -0.758 0.000 0.631 300 A CB -0.731 17.647 19.000 -1.037 0.000 0.822 300 A HN 0.541 nan 8.150 nan 0.000 0.447 301 K N 0.253 120.419 120.400 -0.390 0.000 2.218 301 K HA -0.146 4.173 4.320 -0.002 0.000 0.205 301 K C 2.139 178.711 176.600 -0.046 0.000 1.046 301 K CA 1.571 57.823 56.287 -0.059 0.000 0.933 301 K CB -0.195 32.304 32.500 -0.002 0.000 0.728 301 K HN 0.700 nan 8.250 nan 0.000 0.454 302 S N 0.386 115.986 115.700 -0.166 0.000 2.528 302 S HA 0.066 4.535 4.470 -0.002 0.000 0.219 302 S C 0.747 175.359 174.600 0.020 0.000 0.985 302 S CA -0.298 57.861 58.200 -0.069 0.000 0.914 302 S CB -0.266 62.829 63.200 -0.174 0.000 0.776 302 S HN 0.105 nan 8.310 nan 0.000 0.526 303 I N 3.497 123.978 120.570 -0.148 0.000 2.581 303 I HA 0.207 4.376 4.170 -0.002 0.000 0.285 303 I C -2.476 173.686 176.117 0.075 0.000 1.129 303 I CA -2.035 59.239 61.300 -0.045 0.000 1.397 303 I CB 0.169 38.094 38.000 -0.126 0.000 1.399 303 I HN 0.034 nan 8.210 nan 0.000 0.537 304 P HA 0.084 nan 4.420 nan 0.000 0.267 304 P C 0.879 178.212 177.300 0.055 0.000 1.205 304 P CA 0.551 63.662 63.100 0.019 0.000 0.765 304 P CB 0.854 32.518 31.700 -0.060 0.000 0.828 305 G N 2.667 111.501 108.800 0.056 0.000 2.284 305 G HA2 -0.375 3.584 3.960 -0.002 0.000 0.230 305 G HA3 -0.375 3.584 3.960 -0.002 0.000 0.230 305 G C 0.889 175.832 174.900 0.072 0.000 1.021 305 G CA 0.192 45.322 45.100 0.050 0.000 0.619 305 G HN 0.490 nan 8.290 nan 0.000 0.510 306 F N 2.414 122.355 119.950 -0.014 0.000 2.095 306 F HA -0.043 4.483 4.527 -0.002 0.000 0.298 306 F C 2.700 178.493 175.800 -0.011 0.000 1.104 306 F CA 3.268 61.260 58.000 -0.013 0.000 1.232 306 F CB -0.188 38.798 39.000 -0.023 0.000 0.987 306 F HN 0.507 nan 8.300 nan 0.000 0.475 307 V N -1.560 118.427 119.914 0.122 0.000 3.380 307 V HA -0.085 4.034 4.120 -0.002 0.000 0.268 307 V C 0.972 177.032 176.094 -0.057 0.000 1.168 307 V CA 1.821 64.137 62.300 0.026 0.000 1.156 307 V CB -1.350 30.534 31.823 0.101 0.000 0.785 307 V HN 0.396 nan 8.190 nan 0.000 0.487 308 N N 0.409 119.074 118.700 -0.058 0.000 2.353 308 N HA 0.314 5.053 4.740 -0.002 0.000 0.185 308 N C 0.317 175.773 175.510 -0.090 0.000 1.098 308 N CA -0.057 52.959 53.050 -0.057 0.000 0.872 308 N CB 0.007 38.477 38.487 -0.029 0.000 0.970 308 N HN 0.432 nan 8.380 nan 0.000 0.467 309 L N 0.882 122.012 121.223 -0.156 0.000 2.452 309 L HA 0.053 4.392 4.340 -0.002 0.000 0.267 309 L C 0.826 177.598 176.870 -0.163 0.000 1.188 309 L CA -0.375 54.361 54.840 -0.174 0.000 0.821 309 L CB 0.310 42.205 42.059 -0.274 0.000 1.102 309 L HN 0.252 nan 8.230 nan 0.000 0.470 310 D N 1.267 121.596 120.400 -0.117 0.000 2.571 310 D HA -0.127 4.512 4.640 -0.002 0.000 0.231 310 D C 0.818 177.046 176.300 -0.119 0.000 1.133 310 D CA -0.056 53.889 54.000 -0.093 0.000 0.862 310 D CB 0.975 41.735 40.800 -0.066 0.000 1.179 310 D HN 0.392 nan 8.370 nan 0.000 0.474 311 L N 5.383 126.552 121.223 -0.090 0.000 2.083 311 L HA -0.188 4.151 4.340 -0.002 0.000 0.209 311 L C 1.825 178.656 176.870 -0.066 0.000 1.083 311 L CA 1.557 56.346 54.840 -0.084 0.000 0.752 311 L CB -0.581 41.449 42.059 -0.049 0.000 0.899 311 L HN 0.445 nan 8.230 nan 0.000 0.433 312 N N -0.154 118.518 118.700 -0.047 0.000 2.188 312 N HA -0.166 4.573 4.740 -0.002 0.000 0.184 312 N C 1.386 176.883 175.510 -0.021 0.000 1.018 312 N CA 1.548 54.584 53.050 -0.023 0.000 0.858 312 N CB -0.340 38.140 38.487 -0.013 0.000 0.989 312 N HN 0.422 nan 8.380 nan 0.000 0.426 313 D N 1.416 121.786 120.400 -0.050 0.000 2.097 313 D HA -0.104 4.535 4.640 -0.002 0.000 0.197 313 D C 2.039 178.288 176.300 -0.084 0.000 0.984 313 D CA 0.814 54.782 54.000 -0.054 0.000 0.826 313 D CB -0.304 40.447 40.800 -0.080 0.000 0.973 313 D HN 0.359 nan 8.370 nan 0.000 0.460 314 Q N 0.263 119.940 119.800 -0.205 0.000 2.096 314 Q HA -0.145 4.194 4.340 -0.002 0.000 0.208 314 Q C 2.370 178.394 176.000 0.040 0.000 0.993 314 Q CA 1.211 56.845 55.803 -0.282 0.000 0.862 314 Q CB -0.188 28.318 28.738 -0.386 0.000 0.915 314 Q HN 0.182 nan 8.270 nan 0.000 0.416 315 V N 0.552 120.481 119.914 0.025 0.000 2.343 315 V HA -0.254 3.865 4.120 -0.002 0.000 0.247 315 V C 2.224 178.364 176.094 0.076 0.000 1.051 315 V CA 2.188 64.520 62.300 0.054 0.000 1.036 315 V CB -0.878 30.958 31.823 0.022 0.000 0.654 315 V HN 0.450 nan 8.190 nan 0.000 0.451 316 T N 0.565 115.176 114.554 0.094 0.000 2.708 316 T HA -0.143 4.206 4.350 -0.002 0.000 0.266 316 T C 1.918 176.773 174.700 0.258 0.000 1.037 316 T CA 1.586 63.800 62.100 0.190 0.000 1.146 316 T CB -0.341 68.632 68.868 0.175 0.000 0.865 316 T HN 0.280 nan 8.240 nan 0.000 0.435 317 L N 0.345 121.686 121.223 0.197 0.000 2.013 317 L HA -0.125 4.214 4.340 -0.002 0.000 0.212 317 L C 2.561 179.564 176.870 0.221 0.000 1.073 317 L CA 1.365 56.344 54.840 0.232 0.000 0.753 317 L CB -0.675 41.562 42.059 0.297 0.000 0.890 317 L HN 0.268 nan 8.230 nan 0.000 0.432 318 L N -0.403 120.945 121.223 0.208 0.000 2.027 318 L HA -0.224 4.115 4.340 -0.002 0.000 0.206 318 L C 2.758 179.644 176.870 0.027 0.000 1.074 318 L CA 1.238 56.148 54.840 0.117 0.000 0.745 318 L CB -0.502 41.628 42.059 0.120 0.000 0.898 318 L HN 0.252 nan 8.230 nan 0.000 0.433 319 K N -0.316 120.076 120.400 -0.014 0.000 2.074 319 K HA -0.235 4.084 4.320 -0.002 0.000 0.209 319 K C 2.024 178.451 176.600 -0.288 0.000 1.048 319 K CA 1.976 58.145 56.287 -0.196 0.000 0.926 319 K CB -0.116 32.216 32.500 -0.281 0.000 0.713 319 K HN 0.257 nan 8.250 nan 0.000 0.444 320 Y N -1.309 118.992 120.300 0.002 0.000 2.479 320 Y HA 0.130 4.679 4.550 -0.002 0.000 0.283 320 Y C 2.322 178.229 175.900 0.012 0.000 1.109 320 Y CA 0.638 58.743 58.100 0.009 0.000 1.239 320 Y CB 0.082 38.554 38.460 0.020 0.000 1.108 320 Y HN 0.150 nan 8.280 nan 0.000 0.548 321 G N -0.979 107.912 108.800 0.151 0.000 2.511 321 G HA2 -0.138 3.822 3.960 -0.002 0.000 0.217 321 G HA3 -0.138 3.822 3.960 -0.002 0.000 0.217 321 G C 1.688 176.600 174.900 0.020 0.000 1.133 321 G CA 0.784 45.932 45.100 0.079 0.000 0.792 321 G HN 0.278 nan 8.290 nan 0.000 0.539 322 V N 0.092 120.011 119.914 0.008 0.000 2.427 322 V HA -0.106 4.013 4.120 -0.002 0.000 0.248 322 V C 2.480 178.541 176.094 -0.055 0.000 1.051 322 V CA 2.076 64.359 62.300 -0.028 0.000 1.048 322 V CB -0.397 31.401 31.823 -0.042 0.000 0.666 322 V HN 0.436 nan 8.190 nan 0.000 0.456 323 H N 0.512 119.465 119.070 -0.195 0.000 2.357 323 H HA -0.062 4.494 4.556 -0.002 0.000 0.301 323 H C 2.327 177.416 175.328 -0.397 0.000 1.082 323 H CA 1.968 57.812 56.048 -0.339 0.000 1.342 323 H CB -0.038 29.672 29.762 -0.087 0.000 1.389 323 H HN 0.563 nan 8.280 nan 0.000 0.511 324 E N -0.354 119.805 120.200 -0.067 0.000 2.153 324 E HA -0.119 4.230 4.350 -0.002 0.000 0.194 324 E C 2.004 178.490 176.600 -0.189 0.000 0.988 324 E CA 1.067 57.407 56.400 -0.099 0.000 0.811 324 E CB 0.036 29.704 29.700 -0.052 0.000 0.746 324 E HN 0.485 nan 8.360 nan 0.000 0.466 325 I N 0.421 120.871 120.570 -0.200 0.000 2.333 325 I HA -0.195 3.974 4.170 -0.002 0.000 0.246 325 I C 2.233 178.182 176.117 -0.279 0.000 1.106 325 I CA 0.678 61.857 61.300 -0.202 0.000 1.411 325 I CB -0.135 37.784 38.000 -0.135 0.000 1.082 325 I HN 0.065 nan 8.210 nan 0.000 0.420 326 I N 0.235 120.560 120.570 -0.407 0.000 2.163 326 I HA -0.339 3.830 4.170 -0.002 0.000 0.243 326 I C 2.385 178.229 176.117 -0.454 0.000 1.085 326 I CA 1.817 62.810 61.300 -0.512 0.000 1.347 326 I CB -0.429 37.114 38.000 -0.761 0.000 1.044 326 I HN 0.167 nan 8.210 nan 0.000 0.408 327 Y N 0.311 120.442 120.300 -0.283 0.000 2.439 327 Y HA -0.139 4.410 4.550 -0.002 0.000 0.292 327 Y C 2.765 178.571 175.900 -0.156 0.000 1.130 327 Y CA 0.877 58.809 58.100 -0.281 0.000 1.254 327 Y CB -1.567 36.644 38.460 -0.415 0.000 1.000 327 Y HN 0.130 nan 8.280 nan 0.000 0.554 328 T N -0.282 114.225 114.554 -0.078 0.000 2.812 328 T HA -0.124 4.225 4.350 -0.002 0.000 0.264 328 T C 1.938 176.597 174.700 -0.069 0.000 1.042 328 T CA 1.389 63.420 62.100 -0.114 0.000 1.140 328 T CB -0.212 68.603 68.868 -0.089 0.000 0.870 328 T HN 0.276 nan 8.240 nan 0.000 0.445 329 M N 0.254 119.793 119.600 -0.102 0.000 2.388 329 M HA 0.144 4.623 4.480 -0.002 0.000 0.265 329 M C 2.142 178.397 176.300 -0.076 0.000 1.088 329 M CA 0.677 55.909 55.300 -0.112 0.000 1.134 329 M CB -0.319 32.112 32.600 -0.282 0.000 1.384 329 M HN 0.147 nan 8.290 nan 0.000 0.447 330 L N 1.072 122.251 121.223 -0.074 0.000 2.131 330 L HA -0.035 4.304 4.340 -0.002 0.000 0.210 330 L C 2.529 179.384 176.870 -0.025 0.000 1.092 330 L CA 1.664 56.471 54.840 -0.055 0.000 0.759 330 L CB -0.655 41.376 42.059 -0.048 0.000 0.903 330 L HN 0.206 nan 8.230 nan 0.000 0.435 331 A N -1.421 121.414 122.820 0.025 0.000 1.978 331 A HA -0.212 4.107 4.320 -0.002 0.000 0.220 331 A C 2.364 179.989 177.584 0.069 0.000 1.170 331 A CA 1.960 54.025 52.037 0.046 0.000 0.636 331 A CB -0.846 18.193 19.000 0.064 0.000 0.810 331 A HN 0.539 nan 8.150 nan 0.000 0.448 332 S N -0.297 115.446 115.700 0.072 0.000 2.423 332 S HA 0.006 4.475 4.470 -0.002 0.000 0.231 332 S C 1.316 175.958 174.600 0.070 0.000 1.014 332 S CA 1.124 59.371 58.200 0.079 0.000 0.965 332 S CB -0.247 62.996 63.200 0.073 0.000 0.785 332 S HN 0.565 nan 8.310 nan 0.000 0.495 333 L N 0.065 121.320 121.223 0.053 0.000 2.628 333 L HA 0.368 4.707 4.340 -0.002 0.000 0.229 333 L C 0.133 177.075 176.870 0.120 0.000 1.137 333 L CA 0.134 55.021 54.840 0.078 0.000 0.909 333 L CB -0.322 41.762 42.059 0.042 0.000 1.137 333 L HN 0.238 nan 8.230 nan 0.000 0.470 334 M N 0.792 120.454 119.600 0.105 0.000 2.456 334 M HA 0.318 4.797 4.480 -0.002 0.000 0.324 334 M C -0.627 175.798 176.300 0.208 0.000 1.124 334 M CA -0.508 54.884 55.300 0.152 0.000 0.959 334 M CB 2.240 34.848 32.600 0.012 0.000 1.692 334 M HN 0.064 nan 8.290 nan 0.000 0.444 335 N N 1.186 120.073 118.700 0.311 0.000 3.091 335 N HA 0.385 5.125 4.740 -0.002 0.000 0.329 335 N C -0.059 175.618 175.510 0.278 0.000 1.430 335 N CA -0.955 52.239 53.050 0.240 0.000 0.755 335 N CB 0.374 38.974 38.487 0.188 0.000 1.626 335 N HN 0.586 nan 8.380 nan 0.000 0.614 336 K N -1.690 118.815 120.400 0.174 0.000 2.362 336 K HA 0.002 4.321 4.320 -0.002 0.000 0.200 336 K C -0.388 176.230 176.600 0.030 0.000 1.046 336 K CA 1.195 57.551 56.287 0.115 0.000 0.952 336 K CB -0.079 32.455 32.500 0.057 0.000 0.753 336 K HN 0.389 nan 8.250 nan 0.000 0.466 337 D N 0.536 121.006 120.400 0.118 0.000 2.389 337 D HA 0.164 4.803 4.640 -0.002 0.000 0.206 337 D C 0.733 177.089 176.300 0.093 0.000 1.055 337 D CA 0.787 54.846 54.000 0.098 0.000 0.856 337 D CB 1.239 42.155 40.800 0.193 0.000 0.957 337 D HN 0.452 nan 8.370 nan 0.000 0.509 338 G N -0.523 108.393 108.800 0.194 0.000 2.323 338 G HA2 0.327 4.286 3.960 -0.002 0.000 0.291 338 G HA3 0.327 4.286 3.960 -0.002 0.000 0.291 338 G C -2.071 172.868 174.900 0.064 0.000 1.278 338 G CA -0.242 44.791 45.100 -0.113 0.000 0.860 338 G HN 0.055 nan 8.290 nan 0.000 0.504 339 V N 0.306 119.984 119.914 -0.394 0.000 2.808 339 V HA 0.677 4.796 4.120 -0.002 0.000 0.308 339 V C -0.329 175.717 176.094 -0.080 0.000 1.099 339 V CA -0.850 61.404 62.300 -0.076 0.000 0.920 339 V CB 1.532 33.306 31.823 -0.082 0.000 1.014 339 V HN 0.829 nan 8.190 nan 0.000 0.425 340 L N 6.895 128.232 121.223 0.191 0.000 2.456 340 L HA 0.467 4.806 4.340 -0.002 0.000 0.272 340 L C 0.133 177.078 176.870 0.125 0.000 1.189 340 L CA 0.249 55.234 54.840 0.241 0.000 0.846 340 L CB 0.831 43.022 42.059 0.220 0.000 1.111 340 L HN 0.716 nan 8.230 nan 0.000 0.475 341 I N -1.892 118.762 120.570 0.141 0.000 3.174 341 I HA 0.485 4.654 4.170 -0.002 0.000 0.313 341 I C 0.053 176.237 176.117 0.112 0.000 1.155 341 I CA -0.969 60.397 61.300 0.109 0.000 0.977 341 I CB 2.110 40.179 38.000 0.116 0.000 1.248 341 I HN 0.557 nan 8.210 nan 0.000 0.453 342 S N 1.869 117.628 115.700 0.098 0.000 3.484 342 S HA -0.184 4.285 4.470 -0.002 0.000 0.384 342 S C 0.334 174.981 174.600 0.079 0.000 0.932 342 S CA 1.302 59.557 58.200 0.092 0.000 1.293 342 S CB -1.753 61.502 63.200 0.091 0.000 0.919 342 S HN 0.996 nan 8.310 nan 0.000 0.540 343 E N -1.548 118.690 120.200 0.063 0.000 2.722 343 E HA -0.259 4.090 4.350 -0.002 0.000 0.265 343 E C 1.018 177.657 176.600 0.064 0.000 1.081 343 E CA 0.913 57.344 56.400 0.051 0.000 0.781 343 E CB -2.072 27.655 29.700 0.045 0.000 1.372 343 E HN 1.779 nan 8.360 nan 0.000 0.423 344 G N -0.415 108.436 108.800 0.086 0.000 2.176 344 G HA2 -0.412 3.547 3.960 -0.002 0.000 0.253 344 G HA3 -0.412 3.547 3.960 -0.002 0.000 0.253 344 G C 0.679 175.650 174.900 0.117 0.000 0.979 344 G CA 0.541 45.704 45.100 0.105 0.000 0.641 344 G HN 0.397 nan 8.290 nan 0.000 0.530 345 Q N -0.173 119.693 119.800 0.111 0.000 2.230 345 Q HA 0.289 4.628 4.340 -0.002 0.000 0.202 345 Q C 1.621 177.723 176.000 0.169 0.000 0.963 345 Q CA 0.993 56.867 55.803 0.118 0.000 0.866 345 Q CB 0.207 29.000 28.738 0.091 0.000 0.931 345 Q HN 0.673 nan 8.270 nan 0.000 0.452 346 G N -0.472 108.444 108.800 0.194 0.000 2.714 346 G HA2 0.550 4.509 3.960 -0.002 0.000 0.292 346 G HA3 0.550 4.509 3.960 -0.002 0.000 0.292 346 G C -1.892 173.203 174.900 0.326 0.000 1.308 346 G CA -0.537 44.723 45.100 0.266 0.000 0.964 346 G HN 0.103 nan 8.290 nan 0.000 0.484 347 F N 0.399 120.444 119.950 0.159 0.000 2.653 347 F HA 0.620 5.146 4.527 -0.002 0.000 0.327 347 F C -0.656 175.242 175.800 0.163 0.000 1.195 347 F CA -0.925 57.158 58.000 0.139 0.000 0.993 347 F CB 1.985 41.045 39.000 0.100 0.000 1.259 347 F HN 0.417 nan 8.300 nan 0.000 0.478 348 M N 6.059 125.512 119.600 -0.244 0.000 2.180 348 M HA 0.328 4.807 4.480 -0.002 0.000 0.350 348 M C -0.036 176.081 176.300 -0.304 0.000 1.125 348 M CA -0.559 54.684 55.300 -0.095 0.000 1.031 348 M CB 1.441 34.111 32.600 0.118 0.000 1.623 348 M HN 0.796 nan 8.290 nan 0.000 0.451 349 T N 0.903 115.415 114.554 -0.070 0.000 2.898 349 T HA 0.182 4.531 4.350 -0.002 0.000 0.301 349 T C 0.977 175.650 174.700 -0.045 0.000 1.049 349 T CA -0.415 61.654 62.100 -0.052 0.000 1.095 349 T CB 1.044 69.995 68.868 0.139 0.000 0.976 349 T HN 0.903 nan 8.240 nan 0.000 0.539 350 R N 0.641 120.994 120.500 -0.245 0.000 2.096 350 R HA -0.115 4.224 4.340 -0.002 0.000 0.235 350 R C 2.048 178.219 176.300 -0.216 0.000 1.127 350 R CA 1.411 57.189 56.100 -0.535 0.000 0.968 350 R CB -0.118 29.613 30.300 -0.948 0.000 0.861 350 R HN 0.731 nan 8.270 nan 0.000 0.440 351 E N -0.051 120.104 120.200 -0.075 0.000 2.107 351 E HA -0.179 4.170 4.350 -0.002 0.000 0.191 351 E C 1.641 178.304 176.600 0.106 0.000 0.982 351 E CA 0.797 57.205 56.400 0.013 0.000 0.809 351 E CB -0.372 29.355 29.700 0.044 0.000 0.756 351 E HN 0.315 nan 8.360 nan 0.000 0.459 352 F N 1.569 121.534 119.950 0.026 0.000 2.161 352 F HA -0.155 4.370 4.527 -0.002 0.000 0.300 352 F C 2.021 177.865 175.800 0.073 0.000 1.089 352 F CA 1.123 59.155 58.000 0.053 0.000 1.282 352 F CB -0.252 38.785 39.000 0.061 0.000 1.010 352 F HN -0.079 nan 8.300 nan 0.000 0.485 353 L N -0.099 121.103 121.223 -0.036 0.000 2.156 353 L HA -0.145 4.194 4.340 -0.002 0.000 0.208 353 L C 2.409 179.275 176.870 -0.006 0.000 1.095 353 L CA 1.313 56.123 54.840 -0.050 0.000 0.770 353 L CB -0.613 41.490 42.059 0.073 0.000 0.914 353 L HN 0.038 nan 8.230 nan 0.000 0.439 354 K N -0.000 120.390 120.400 -0.016 0.000 2.366 354 K HA -0.070 4.249 4.320 -0.002 0.000 0.198 354 K C 1.685 178.289 176.600 0.006 0.000 1.044 354 K CA 1.050 57.337 56.287 0.000 0.000 0.973 354 K CB 0.183 32.666 32.500 -0.028 0.000 0.767 354 K HN 0.280 nan 8.250 nan 0.000 0.475 355 S N -0.192 115.496 115.700 -0.020 0.000 2.575 355 S HA 0.233 4.702 4.470 -0.002 0.000 0.237 355 S C 0.397 174.972 174.600 -0.041 0.000 0.975 355 S CA -0.725 57.468 58.200 -0.011 0.000 0.960 355 S CB -0.117 63.096 63.200 0.022 0.000 0.822 355 S HN 0.060 nan 8.310 nan 0.000 0.472 356 L N 1.657 122.853 121.223 -0.046 0.000 2.475 356 L HA 0.396 4.735 4.340 -0.002 0.000 0.253 356 L C 1.296 178.200 176.870 0.056 0.000 1.198 356 L CA -1.001 53.825 54.840 -0.023 0.000 0.814 356 L CB 0.332 42.407 42.059 0.027 0.000 1.134 356 L HN 0.238 nan 8.230 nan 0.000 0.478 357 R N 1.227 121.779 120.500 0.087 0.000 2.638 357 R HA -0.073 4.266 4.340 -0.002 0.000 0.268 357 R C 1.028 177.387 176.300 0.098 0.000 1.006 357 R CA 0.452 56.616 56.100 0.107 0.000 1.088 357 R CB 0.433 30.823 30.300 0.149 0.000 0.950 357 R HN 0.601 nan 8.270 nan 0.000 0.419 358 K N 3.491 123.908 120.400 0.029 0.000 2.209 358 K HA -0.253 4.066 4.320 -0.002 0.000 0.220 358 K C -0.800 175.745 176.600 -0.092 0.000 1.002 358 K CA 2.588 58.860 56.287 -0.026 0.000 0.947 358 K CB -1.006 31.470 32.500 -0.039 0.000 0.891 358 K HN 0.568 nan 8.250 nan 0.000 0.476 359 P HA -0.035 nan 4.420 nan 0.000 0.222 359 P C 0.957 178.010 177.300 -0.411 0.000 1.157 359 P CA 1.097 63.954 63.100 -0.405 0.000 0.816 359 P CB 0.045 31.337 31.700 -0.680 0.000 0.813 360 F N -0.085 119.809 119.950 -0.093 0.000 2.780 360 F HA 0.267 4.793 4.527 -0.002 0.000 0.299 360 F C 2.305 178.216 175.800 0.185 0.000 1.146 360 F CA 0.662 58.630 58.000 -0.053 0.000 1.428 360 F CB -1.137 37.758 39.000 -0.175 0.000 1.115 360 F HN -0.060 nan 8.300 nan 0.000 0.583 361 G N -0.703 108.236 108.800 0.232 0.000 2.744 361 G HA2 -0.101 3.858 3.960 -0.002 0.000 0.211 361 G HA3 -0.101 3.858 3.960 -0.002 0.000 0.211 361 G C 1.138 176.143 174.900 0.176 0.000 1.143 361 G CA 0.439 45.648 45.100 0.181 0.000 0.788 361 G HN 0.210 nan 8.290 nan 0.000 0.534 362 D N 0.065 120.584 120.400 0.198 0.000 2.392 362 D HA 0.024 4.663 4.640 -0.002 0.000 0.206 362 D C 1.968 178.391 176.300 0.205 0.000 1.046 362 D CA -0.162 53.924 54.000 0.143 0.000 0.865 362 D CB -0.127 40.714 40.800 0.068 0.000 0.969 362 D HN 0.521 nan 8.370 nan 0.000 0.509 363 F N 0.145 120.161 119.950 0.110 0.000 2.234 363 F HA -0.020 4.506 4.527 -0.001 0.000 0.299 363 F C 1.835 177.718 175.800 0.139 0.000 1.087 363 F CA 0.798 58.896 58.000 0.165 0.000 1.340 363 F CB -0.181 39.004 39.000 0.308 0.000 1.031 363 F HN -0.239 nan 8.300 nan 0.000 0.500 364 M N 0.503 119.788 119.600 -0.525 0.000 2.501 364 M HA 0.021 4.500 4.480 -0.002 0.000 0.261 364 M C 1.955 178.241 176.300 -0.023 0.000 1.129 364 M CA 0.653 55.677 55.300 -0.461 0.000 1.126 364 M CB -0.850 31.471 32.600 -0.464 0.000 1.359 364 M HN 0.205 nan 8.290 nan 0.000 0.471 365 E N 0.694 120.939 120.200 0.075 0.000 2.058 365 E HA -0.150 4.199 4.350 -0.002 0.000 0.194 365 E C -0.665 176.001 176.600 0.109 0.000 0.997 365 E CA 1.550 58.042 56.400 0.154 0.000 0.801 365 E CB -1.425 28.323 29.700 0.081 0.000 0.746 365 E HN 0.342 nan 8.360 nan 0.000 0.450 366 P HA -0.131 nan 4.420 nan 0.000 0.218 366 P C 1.032 178.316 177.300 -0.026 0.000 1.149 366 P CA 1.384 64.482 63.100 -0.004 0.000 0.817 366 P CB -0.043 31.625 31.700 -0.053 0.000 0.785 367 K N -1.125 119.189 120.400 -0.144 0.000 2.097 367 K HA -0.077 4.242 4.320 -0.002 0.000 0.205 367 K C 2.040 178.584 176.600 -0.093 0.000 1.050 367 K CA 1.180 57.349 56.287 -0.198 0.000 0.938 367 K CB -0.637 31.616 32.500 -0.411 0.000 0.718 367 K HN 0.053 nan 8.250 nan 0.000 0.442 368 F N 1.736 121.678 119.950 -0.014 0.000 2.146 368 F HA -0.123 4.403 4.527 -0.002 0.000 0.298 368 F C 2.109 177.927 175.800 0.029 0.000 1.096 368 F CA 1.311 59.314 58.000 0.004 0.000 1.275 368 F CB -0.225 38.761 39.000 -0.023 0.000 1.008 368 F HN 0.062 nan 8.300 nan 0.000 0.480 369 E N -0.763 119.572 120.200 0.224 0.000 2.106 369 E HA -0.226 4.123 4.350 -0.002 0.000 0.192 369 E C 2.006 178.699 176.600 0.155 0.000 0.984 369 E CA 1.205 57.697 56.400 0.153 0.000 0.806 369 E CB -0.346 29.426 29.700 0.119 0.000 0.750 369 E HN 0.399 nan 8.360 nan 0.000 0.458 370 F N 1.367 121.332 119.950 0.024 0.000 2.084 370 F HA -0.111 4.415 4.527 -0.001 0.000 0.296 370 F C 2.159 178.003 175.800 0.074 0.000 1.111 370 F CA 1.425 59.440 58.000 0.026 0.000 1.224 370 F CB -0.503 38.474 39.000 -0.039 0.000 0.991 370 F HN -0.052 nan 8.300 nan 0.000 0.471 371 A N 0.217 122.997 122.820 -0.067 0.000 1.883 371 A HA -0.171 4.148 4.320 -0.002 0.000 0.217 371 A C 2.352 179.885 177.584 -0.084 0.000 1.186 371 A CA 2.186 54.145 52.037 -0.130 0.000 0.624 371 A CB -1.516 17.478 19.000 -0.010 0.000 0.822 371 A HN 0.312 nan 8.150 nan 0.000 0.444 372 V N 0.012 119.928 119.914 0.003 0.000 2.324 372 V HA -0.326 3.793 4.120 -0.002 0.000 0.250 372 V C 2.550 178.614 176.094 -0.049 0.000 1.060 372 V CA 2.581 64.887 62.300 0.011 0.000 1.042 372 V CB -0.620 31.235 31.823 0.053 0.000 0.650 372 V HN 0.579 nan 8.190 nan 0.000 0.450 373 K N -1.299 119.053 120.400 -0.080 0.000 2.031 373 K HA -0.124 4.195 4.320 -0.002 0.000 0.205 373 K C 2.101 178.594 176.600 -0.178 0.000 1.049 373 K CA 1.598 57.824 56.287 -0.102 0.000 0.939 373 K CB -0.325 32.142 32.500 -0.054 0.000 0.717 373 K HN 0.393 nan 8.250 nan 0.000 0.438 374 F N 2.861 122.510 119.950 -0.503 0.000 2.134 374 F HA -0.191 4.336 4.527 -0.001 0.000 0.299 374 F C 1.679 177.288 175.800 -0.318 0.000 1.097 374 F CA 1.420 59.095 58.000 -0.543 0.000 1.264 374 F CB -0.142 38.254 39.000 -1.007 0.000 1.001 374 F HN 0.043 nan 8.300 nan 0.000 0.479 375 N N 0.497 119.109 118.700 -0.146 0.000 2.443 375 N HA -0.092 4.647 4.740 -0.002 0.000 0.184 375 N C 1.762 177.172 175.510 -0.166 0.000 1.037 375 N CA 1.015 53.990 53.050 -0.125 0.000 0.896 375 N CB -0.567 37.903 38.487 -0.028 0.000 0.959 375 N HN 0.385 nan 8.380 nan 0.000 0.442 376 A N 0.325 123.037 122.820 -0.180 0.000 2.168 376 A HA 0.059 4.378 4.320 -0.002 0.000 0.215 376 A C 2.101 179.565 177.584 -0.200 0.000 1.152 376 A CA 0.361 52.308 52.037 -0.150 0.000 0.716 376 A CB -0.390 18.540 19.000 -0.117 0.000 0.794 376 A HN 0.207 nan 8.150 nan 0.000 0.465 377 L N -1.511 119.521 121.223 -0.319 0.000 2.291 377 L HA -0.043 4.296 4.340 -0.002 0.000 0.214 377 L C 0.937 177.619 176.870 -0.315 0.000 1.120 377 L CA 0.629 55.242 54.840 -0.379 0.000 0.799 377 L CB -0.275 41.423 42.059 -0.602 0.000 0.925 377 L HN 0.372 nan 8.230 nan 0.000 0.446 378 E N 1.044 121.103 120.200 -0.234 0.000 2.416 378 E HA -0.202 4.148 4.350 -0.002 0.000 0.249 378 E C -0.302 176.262 176.600 -0.060 0.000 1.124 378 E CA 0.311 56.649 56.400 -0.104 0.000 0.732 378 E CB -1.333 28.353 29.700 -0.024 0.000 1.286 378 E HN 0.370 nan 8.360 nan 0.000 0.394 379 L N 1.160 122.272 121.223 -0.185 0.000 2.439 379 L HA 0.131 4.470 4.340 -0.002 0.000 0.269 379 L C 1.132 177.992 176.870 -0.016 0.000 1.179 379 L CA 0.330 55.092 54.840 -0.129 0.000 0.828 379 L CB 0.347 42.261 42.059 -0.241 0.000 1.106 379 L HN 0.151 nan 8.230 nan 0.000 0.467 380 D N -0.609 119.802 120.400 0.018 0.000 2.494 380 D HA 0.138 4.777 4.640 -0.002 0.000 0.259 380 D C 0.265 176.514 176.300 -0.086 0.000 1.109 380 D CA -0.668 53.319 54.000 -0.022 0.000 1.040 380 D CB 0.770 41.546 40.800 -0.041 0.000 1.175 380 D HN 0.321 nan 8.370 nan 0.000 0.584 381 D N -0.808 119.540 120.400 -0.086 0.000 2.218 381 D HA -0.144 4.495 4.640 -0.002 0.000 0.204 381 D C 1.836 177.849 176.300 -0.478 0.000 0.976 381 D CA 1.535 55.433 54.000 -0.170 0.000 0.853 381 D CB -0.067 40.859 40.800 0.210 0.000 0.939 381 D HN 0.476 nan 8.370 nan 0.000 0.481 382 S N 0.376 115.688 115.700 -0.646 0.000 2.436 382 S HA -0.098 4.371 4.470 -0.002 0.000 0.228 382 S C 1.453 175.857 174.600 -0.326 0.000 1.014 382 S CA 0.604 58.309 58.200 -0.824 0.000 0.950 382 S CB 0.138 62.708 63.200 -1.050 0.000 0.784 382 S HN 0.034 nan 8.310 nan 0.000 0.504 383 D N 2.213 122.491 120.400 -0.202 0.000 2.091 383 D HA 0.055 4.694 4.640 -0.002 0.000 0.199 383 D C 2.059 178.358 176.300 -0.001 0.000 0.980 383 D CA 0.956 54.922 54.000 -0.056 0.000 0.831 383 D CB -0.516 40.273 40.800 -0.020 0.000 0.987 383 D HN 0.354 nan 8.370 nan 0.000 0.460 384 L N 1.151 122.343 121.223 -0.051 0.000 2.081 384 L HA -0.202 4.137 4.340 -0.002 0.000 0.212 384 L C 2.613 179.476 176.870 -0.011 0.000 1.080 384 L CA 1.168 56.039 54.840 0.052 0.000 0.754 384 L CB -0.500 41.566 42.059 0.012 0.000 0.893 384 L HN -0.028 nan 8.230 nan 0.000 0.433 385 A N 0.609 123.256 122.820 -0.288 0.000 1.892 385 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 385 A C 2.182 179.906 177.584 0.232 0.000 1.188 385 A CA 2.058 54.040 52.037 -0.092 0.000 0.631 385 A CB -0.749 18.224 19.000 -0.044 0.000 0.822 385 A HN 0.434 nan 8.150 nan 0.000 0.447 386 I N -2.197 118.484 120.570 0.186 0.000 2.439 386 I HA -0.124 4.045 4.170 -0.002 0.000 0.251 386 I C 2.334 178.613 176.117 0.269 0.000 1.139 386 I CA 1.177 62.615 61.300 0.231 0.000 1.438 386 I CB -0.370 37.744 38.000 0.189 0.000 1.085 386 I HN 0.406 nan 8.210 nan 0.000 0.427 387 F N 1.984 122.009 119.950 0.125 0.000 2.206 387 F HA -0.062 4.464 4.527 -0.001 0.000 0.298 387 F C 2.163 178.047 175.800 0.142 0.000 1.090 387 F CA 1.290 59.369 58.000 0.132 0.000 1.323 387 F CB -0.254 38.826 39.000 0.134 0.000 1.028 387 F HN -0.130 nan 8.300 nan 0.000 0.492 388 I N 0.320 120.904 120.570 0.023 0.000 2.226 388 I HA -0.278 3.891 4.170 -0.002 0.000 0.245 388 I C 2.680 178.844 176.117 0.078 0.000 1.100 388 I CA 1.193 62.469 61.300 -0.040 0.000 1.374 388 I CB -0.798 37.249 38.000 0.078 0.000 1.057 388 I HN 0.234 nan 8.210 nan 0.000 0.413 389 A N 0.248 123.205 122.820 0.228 0.000 1.908 389 A HA -0.170 4.149 4.320 -0.002 0.000 0.218 389 A C 2.411 180.044 177.584 0.082 0.000 1.181 389 A CA 1.862 54.008 52.037 0.181 0.000 0.627 389 A CB -0.965 18.155 19.000 0.201 0.000 0.818 389 A HN 0.248 nan 8.150 nan 0.000 0.445 390 V N 0.255 120.201 119.914 0.054 0.000 2.295 390 V HA -0.280 3.839 4.120 -0.002 0.000 0.246 390 V C 2.420 178.488 176.094 -0.044 0.000 1.049 390 V CA 2.002 64.320 62.300 0.030 0.000 1.024 390 V CB -0.738 31.127 31.823 0.070 0.000 0.648 390 V HN 0.581 nan 8.190 nan 0.000 0.447 391 I N -0.181 120.279 120.570 -0.183 0.000 2.151 391 I HA -0.310 3.859 4.170 -0.002 0.000 0.243 391 I C 2.292 178.382 176.117 -0.045 0.000 1.080 391 I CA 2.038 63.231 61.300 -0.178 0.000 1.339 391 I CB -0.394 37.417 38.000 -0.315 0.000 1.039 391 I HN 0.244 nan 8.210 nan 0.000 0.409 392 I N 0.066 120.634 120.570 -0.004 0.000 2.226 392 I HA -0.230 3.939 4.170 -0.002 0.000 0.245 392 I C 1.169 177.354 176.117 0.113 0.000 1.100 392 I CA 0.907 62.242 61.300 0.058 0.000 1.374 392 I CB -0.143 37.874 38.000 0.027 0.000 1.057 392 I HN 0.155 nan 8.210 nan 0.000 0.413 393 L N 1.725 123.008 121.223 0.099 0.000 2.796 393 L HA 0.210 4.549 4.340 -0.002 0.000 0.235 393 L C -0.011 176.904 176.870 0.075 0.000 1.344 393 L CA 0.449 55.360 54.840 0.118 0.000 1.245 393 L CB -0.954 41.179 42.059 0.123 0.000 1.556 393 L HN 0.075 nan 8.230 nan 0.000 0.423 394 S N 0.015 115.752 115.700 0.061 0.000 2.438 394 S HA 0.372 4.841 4.470 -0.002 0.000 0.293 394 S C 1.270 175.883 174.600 0.023 0.000 1.141 394 S CA -0.423 57.797 58.200 0.034 0.000 1.080 394 S CB 1.700 64.911 63.200 0.019 0.000 0.978 394 S HN 0.588 nan 8.310 nan 0.000 0.479 395 G N 1.544 110.353 108.800 0.015 0.000 3.026 395 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.208 395 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.208 395 G C 0.815 175.702 174.900 -0.021 0.000 1.169 395 G CA -0.147 44.953 45.100 0.000 0.000 0.788 395 G HN 0.813 nan 8.290 nan 0.000 0.533 396 D N 0.121 120.502 120.400 -0.031 0.000 2.340 396 D HA -0.004 4.635 4.640 -0.002 0.000 0.220 396 D C 0.362 176.590 176.300 -0.119 0.000 1.039 396 D CA -0.340 53.627 54.000 -0.056 0.000 0.866 396 D CB 0.252 41.028 40.800 -0.040 0.000 0.913 396 D HN -0.039 nan 8.370 nan 0.000 0.523 397 R N 1.852 122.268 120.500 -0.140 0.000 2.537 397 R HA 0.256 4.595 4.340 -0.002 0.000 0.280 397 R C -2.315 173.794 176.300 -0.318 0.000 1.058 397 R CA -2.024 53.894 56.100 -0.302 0.000 1.057 397 R CB -0.694 29.491 30.300 -0.192 0.000 0.973 397 R HN 0.090 nan 8.270 nan 0.000 0.438 398 P HA 0.048 nan 4.420 nan 0.000 0.262 398 P C 0.564 177.799 177.300 -0.108 0.000 1.199 398 P CA 0.709 63.643 63.100 -0.276 0.000 0.763 398 P CB 0.467 31.993 31.700 -0.289 0.000 0.790 399 G N 2.455 111.229 108.800 -0.044 0.000 2.132 399 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.234 399 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.234 399 G C -0.051 174.853 174.900 0.007 0.000 0.989 399 G CA -0.587 44.516 45.100 0.005 0.000 0.676 399 G HN 0.464 nan 8.290 nan 0.000 0.522 400 L N 0.441 121.655 121.223 -0.015 0.000 2.410 400 L HA 0.281 4.620 4.340 -0.002 0.000 0.273 400 L C 2.065 178.928 176.870 -0.012 0.000 1.152 400 L CA -0.448 54.386 54.840 -0.011 0.000 0.855 400 L CB 0.745 42.792 42.059 -0.020 0.000 1.129 400 L HN 0.149 nan 8.230 nan 0.000 0.463 401 L N 2.870 124.086 121.223 -0.012 0.000 2.127 401 L HA -0.022 4.317 4.340 -0.002 0.000 0.203 401 L C 0.244 177.105 176.870 -0.015 0.000 1.080 401 L CA 1.012 55.844 54.840 -0.013 0.000 0.768 401 L CB -0.102 41.948 42.059 -0.014 0.000 0.924 401 L HN 0.679 nan 8.230 nan 0.000 0.444 402 N N -1.118 117.570 118.700 -0.020 0.000 2.696 402 N HA 0.200 4.939 4.740 -0.002 0.000 0.246 402 N C 0.495 175.995 175.510 -0.016 0.000 1.057 402 N CA -0.229 52.810 53.050 -0.018 0.000 0.867 402 N CB 1.927 40.401 38.487 -0.022 0.000 1.141 402 N HN -0.214 nan 8.380 nan 0.000 0.517 403 V N 1.234 121.142 119.914 -0.011 0.000 2.515 403 V HA -0.221 3.898 4.120 -0.002 0.000 0.250 403 V C 2.385 178.478 176.094 -0.001 0.000 1.058 403 V CA 1.580 63.876 62.300 -0.007 0.000 1.064 403 V CB -0.275 31.544 31.823 -0.008 0.000 0.675 403 V HN 0.549 nan 8.190 nan 0.000 0.461 404 K N 1.042 121.441 120.400 -0.002 0.000 2.002 404 K HA -0.125 4.194 4.320 -0.002 0.000 0.209 404 K C -0.234 176.369 176.600 0.004 0.000 1.048 404 K CA 1.903 58.191 56.287 0.002 0.000 0.930 404 K CB -1.505 30.995 32.500 0.000 0.000 0.714 404 K HN 0.361 nan 8.250 nan 0.000 0.438 405 P HA -0.090 nan 4.420 nan 0.000 0.217 405 P C 1.055 178.360 177.300 0.007 0.000 1.150 405 P CA 1.271 64.369 63.100 -0.002 0.000 0.832 405 P CB 0.003 31.694 31.700 -0.016 0.000 0.787 406 I N -0.369 120.205 120.570 0.007 0.000 2.226 406 I HA -0.216 3.953 4.170 -0.002 0.000 0.245 406 I C 2.221 178.360 176.117 0.037 0.000 1.100 406 I CA 1.506 62.821 61.300 0.024 0.000 1.374 406 I CB -0.619 37.393 38.000 0.020 0.000 1.057 406 I HN 0.019 nan 8.210 nan 0.000 0.413 407 E N 0.703 120.920 120.200 0.028 0.000 2.072 407 E HA -0.196 4.153 4.350 -0.002 0.000 0.190 407 E C 1.671 178.295 176.600 0.039 0.000 0.982 407 E CA 1.064 57.484 56.400 0.034 0.000 0.803 407 E CB -0.090 29.626 29.700 0.026 0.000 0.755 407 E HN 0.439 nan 8.360 nan 0.000 0.453 408 D N 1.032 121.450 120.400 0.031 0.000 2.123 408 D HA -0.158 4.481 4.640 -0.002 0.000 0.196 408 D C 2.001 178.325 176.300 0.039 0.000 0.992 408 D CA 0.919 54.937 54.000 0.031 0.000 0.833 408 D CB -0.231 40.581 40.800 0.021 0.000 0.954 408 D HN 0.186 nan 8.370 nan 0.000 0.455 409 I N 0.540 121.136 120.570 0.044 0.000 2.142 409 I HA -0.286 3.883 4.170 -0.002 0.000 0.240 409 I C 2.634 178.793 176.117 0.070 0.000 1.078 409 I CA 1.126 62.460 61.300 0.057 0.000 1.343 409 I CB -0.323 37.718 38.000 0.068 0.000 1.046 409 I HN 0.013 nan 8.210 nan 0.000 0.405 410 Q N 0.738 120.582 119.800 0.073 0.000 2.096 410 Q HA -0.261 4.078 4.340 -0.002 0.000 0.204 410 Q C 1.779 177.835 176.000 0.092 0.000 0.982 410 Q CA 1.915 57.768 55.803 0.084 0.000 0.850 410 Q CB 0.014 28.798 28.738 0.076 0.000 0.901 410 Q HN 0.439 nan 8.270 nan 0.000 0.422 411 D N 0.148 120.594 120.400 0.077 0.000 2.116 411 D HA -0.179 4.460 4.640 -0.002 0.000 0.193 411 D C 1.582 177.927 176.300 0.076 0.000 0.998 411 D CA 1.183 55.230 54.000 0.077 0.000 0.836 411 D CB -0.402 40.432 40.800 0.056 0.000 0.951 411 D HN 0.227 nan 8.370 nan 0.000 0.449 412 N N -0.011 118.728 118.700 0.065 0.000 2.142 412 N HA -0.042 4.697 4.740 -0.002 0.000 0.186 412 N C 1.921 177.478 175.510 0.078 0.000 1.023 412 N CA 0.506 53.592 53.050 0.059 0.000 0.852 412 N CB -0.265 38.250 38.487 0.047 0.000 0.998 412 N HN 0.154 nan 8.380 nan 0.000 0.424 413 L N 0.135 121.417 121.223 0.097 0.000 2.042 413 L HA -0.150 4.189 4.340 -0.002 0.000 0.210 413 L C 2.283 179.249 176.870 0.160 0.000 1.076 413 L CA 0.838 55.753 54.840 0.125 0.000 0.749 413 L CB -0.479 41.657 42.059 0.129 0.000 0.893 413 L HN 0.187 nan 8.230 nan 0.000 0.432 414 L N -0.826 120.505 121.223 0.180 0.000 2.042 414 L HA -0.263 4.076 4.340 -0.002 0.000 0.210 414 L C 2.760 179.726 176.870 0.161 0.000 1.076 414 L CA 1.366 56.371 54.840 0.275 0.000 0.749 414 L CB -0.453 41.782 42.059 0.292 0.000 0.893 414 L HN 0.332 nan 8.230 nan 0.000 0.432 415 Q N -0.634 119.208 119.800 0.070 0.000 2.084 415 Q HA -0.224 4.115 4.340 -0.002 0.000 0.202 415 Q C 2.421 178.405 176.000 -0.028 0.000 0.978 415 Q CA 1.692 57.483 55.803 -0.020 0.000 0.844 415 Q CB -0.269 28.469 28.738 -0.001 0.000 0.898 415 Q HN 0.589 nan 8.270 nan 0.000 0.426 416 A N 0.775 123.615 122.820 0.034 0.000 1.877 416 A HA -0.188 4.131 4.320 -0.002 0.000 0.216 416 A C 2.037 179.649 177.584 0.047 0.000 1.186 416 A CA 1.236 53.299 52.037 0.043 0.000 0.620 416 A CB -0.722 18.324 19.000 0.078 0.000 0.822 416 A HN 0.357 nan 8.150 nan 0.000 0.443 417 L N 0.249 121.536 121.223 0.108 0.000 2.012 417 L HA -0.199 4.140 4.340 -0.002 0.000 0.210 417 L C 2.305 179.224 176.870 0.081 0.000 1.073 417 L CA 2.782 57.725 54.840 0.171 0.000 0.748 417 L CB -0.780 41.487 42.059 0.347 0.000 0.891 417 L HN 0.626 nan 8.230 nan 0.000 0.431 418 E N -0.812 119.287 120.200 -0.168 0.000 2.049 418 E HA -0.297 4.052 4.350 -0.002 0.000 0.198 418 E C 2.228 178.679 176.600 -0.249 0.000 1.007 418 E CA 1.851 57.887 56.400 -0.607 0.000 0.809 418 E CB -0.323 28.767 29.700 -1.017 0.000 0.749 418 E HN 0.436 nan 8.360 nan 0.000 0.450 419 L N 1.363 122.494 121.223 -0.153 0.000 2.042 419 L HA -0.229 4.110 4.340 -0.002 0.000 0.210 419 L C 2.517 179.366 176.870 -0.035 0.000 1.076 419 L CA 2.184 56.976 54.840 -0.080 0.000 0.749 419 L CB -0.799 41.230 42.059 -0.051 0.000 0.893 419 L HN 0.183 nan 8.230 nan 0.000 0.432 420 Q N -0.528 119.268 119.800 -0.007 0.000 2.084 420 Q HA -0.180 4.159 4.340 -0.002 0.000 0.202 420 Q C 2.060 178.089 176.000 0.047 0.000 0.978 420 Q CA 2.107 57.920 55.803 0.017 0.000 0.844 420 Q CB -0.455 28.302 28.738 0.033 0.000 0.898 420 Q HN 0.626 nan 8.270 nan 0.000 0.426 421 L N -0.366 120.897 121.223 0.066 0.000 2.109 421 L HA -0.095 4.244 4.340 -0.002 0.000 0.207 421 L C 2.367 179.294 176.870 0.096 0.000 1.086 421 L CA 1.224 56.133 54.840 0.115 0.000 0.760 421 L CB -0.331 41.785 42.059 0.096 0.000 0.910 421 L HN 0.150 nan 8.230 nan 0.000 0.437 422 K N 0.292 120.707 120.400 0.026 0.000 2.026 422 K HA -0.141 4.178 4.320 -0.002 0.000 0.208 422 K C 2.092 178.697 176.600 0.008 0.000 1.048 422 K CA 1.283 57.575 56.287 0.008 0.000 0.929 422 K CB -0.162 32.319 32.500 -0.031 0.000 0.713 422 K HN 0.192 nan 8.250 nan 0.000 0.439 423 L N 0.515 121.735 121.223 -0.005 0.000 2.072 423 L HA -0.148 4.191 4.340 -0.002 0.000 0.205 423 L C 2.167 179.008 176.870 -0.048 0.000 1.079 423 L CA 1.017 55.843 54.840 -0.023 0.000 0.752 423 L CB -0.335 41.709 42.059 -0.025 0.000 0.906 423 L HN 0.222 nan 8.230 nan 0.000 0.436 424 N N -1.255 117.413 118.700 -0.054 0.000 2.376 424 N HA -0.089 4.650 4.740 -0.002 0.000 0.177 424 N C 0.628 175.908 175.510 -0.383 0.000 1.024 424 N CA 0.792 53.727 53.050 -0.191 0.000 0.893 424 N CB 0.303 38.686 38.487 -0.174 0.000 0.980 424 N HN 0.269 nan 8.380 nan 0.000 0.439 425 H N -0.691 118.349 119.070 -0.049 0.000 2.386 425 H HA 0.239 4.794 4.556 -0.002 0.000 0.232 425 H C -1.784 173.521 175.328 -0.037 0.000 1.416 425 H CA -1.253 54.767 56.048 -0.048 0.000 1.285 425 H CB 1.234 30.963 29.762 -0.056 0.000 1.625 425 H HN 0.310 nan 8.280 nan 0.000 0.521 426 P HA -0.121 nan 4.420 nan 0.000 0.222 426 P C 1.093 178.402 177.300 0.015 0.000 1.147 426 P CA 1.012 64.119 63.100 0.011 0.000 0.790 426 P CB 0.639 32.330 31.700 -0.014 0.000 0.780 427 E N -0.336 119.875 120.200 0.018 0.000 2.442 427 E HA 0.039 4.388 4.350 -0.002 0.000 0.195 427 E C 0.699 177.310 176.600 0.017 0.000 1.030 427 E CA 0.360 56.768 56.400 0.012 0.000 0.869 427 E CB -0.244 29.458 29.700 0.004 0.000 0.857 427 E HN 0.087 nan 8.360 nan 0.000 0.505 428 S N 1.272 116.994 115.700 0.037 0.000 2.415 428 S HA 0.224 4.693 4.470 -0.002 0.000 0.313 428 S C -0.218 174.383 174.600 0.001 0.000 1.067 428 S CA -0.362 57.847 58.200 0.015 0.000 1.099 428 S CB 0.145 63.356 63.200 0.018 0.000 0.991 428 S HN -0.117 nan 8.310 nan 0.000 0.491 429 S N 4.817 120.515 115.700 -0.005 0.000 2.516 429 S HA 0.130 4.599 4.470 -0.002 0.000 0.282 429 S C 0.209 174.807 174.600 -0.003 0.000 1.286 429 S CA -0.204 57.995 58.200 -0.000 0.000 1.066 429 S CB 0.435 63.634 63.200 -0.002 0.000 0.884 429 S HN 0.808 nan 8.310 nan 0.000 0.491 430 Q N 0.594 120.404 119.800 0.017 0.000 2.468 430 Q HA -0.191 4.148 4.340 -0.002 0.000 0.289 430 Q C 0.481 176.486 176.000 0.009 0.000 1.299 430 Q CA 0.159 55.982 55.803 0.033 0.000 0.838 430 Q CB -1.942 26.809 28.738 0.021 0.000 1.195 430 Q HN 0.711 nan 8.270 nan 0.000 0.456 431 L N -0.928 120.293 121.223 -0.004 0.000 2.109 431 L HA -0.026 4.313 4.340 -0.002 0.000 0.207 431 L C 1.815 178.663 176.870 -0.037 0.000 1.086 431 L CA 1.901 56.694 54.840 -0.080 0.000 0.760 431 L CB -0.434 41.530 42.059 -0.158 0.000 0.910 431 L HN 0.365 nan 8.230 nan 0.000 0.437 432 F N 0.623 120.519 119.950 -0.090 0.000 2.046 432 F HA -0.265 4.261 4.527 -0.002 0.000 0.297 432 F C 2.387 178.166 175.800 -0.034 0.000 1.123 432 F CA 1.929 59.897 58.000 -0.053 0.000 1.199 432 F CB -0.903 38.087 39.000 -0.017 0.000 0.972 432 F HN 0.143 nan 8.300 nan 0.000 0.474 433 A N 0.147 122.951 122.820 -0.027 0.000 1.892 433 A HA -0.283 4.036 4.320 -0.002 0.000 0.218 433 A C 2.242 179.751 177.584 -0.125 0.000 1.188 433 A CA 2.337 54.314 52.037 -0.100 0.000 0.631 433 A CB -0.822 18.183 19.000 0.008 0.000 0.822 433 A HN 0.539 nan 8.150 nan 0.000 0.447 434 K N -1.163 119.174 120.400 -0.105 0.000 2.155 434 K HA 0.009 4.328 4.320 -0.002 0.000 0.203 434 K C 1.871 178.381 176.600 -0.149 0.000 1.052 434 K CA 1.070 57.291 56.287 -0.111 0.000 0.948 434 K CB -0.234 32.198 32.500 -0.113 0.000 0.728 434 K HN 0.410 nan 8.250 nan 0.000 0.448 435 L N 1.167 122.259 121.223 -0.219 0.000 2.072 435 L HA -0.063 4.276 4.340 -0.002 0.000 0.205 435 L C 1.721 178.500 176.870 -0.151 0.000 1.079 435 L CA 1.455 56.121 54.840 -0.290 0.000 0.752 435 L CB -0.203 41.600 42.059 -0.426 0.000 0.906 435 L HN 0.084 nan 8.230 nan 0.000 0.436 436 L N -0.860 120.267 121.223 -0.160 0.000 2.141 436 L HA -0.183 4.156 4.340 -0.002 0.000 0.209 436 L C 2.462 179.344 176.870 0.020 0.000 1.094 436 L CA 0.998 55.809 54.840 -0.049 0.000 0.763 436 L CB -0.609 41.323 42.059 -0.212 0.000 0.908 436 L HN 0.381 nan 8.230 nan 0.000 0.437 437 Q N -0.170 119.621 119.800 -0.014 0.000 2.508 437 Q HA -0.203 4.137 4.340 -0.002 0.000 0.214 437 Q C 1.730 177.782 176.000 0.088 0.000 0.979 437 Q CA 0.795 56.612 55.803 0.024 0.000 0.911 437 Q CB 0.025 28.762 28.738 -0.001 0.000 0.969 437 Q HN 0.185 nan 8.270 nan 0.000 0.504 438 K N 0.008 120.493 120.400 0.143 0.000 2.400 438 K HA 0.037 4.356 4.320 -0.002 0.000 0.194 438 K C 1.640 178.432 176.600 0.321 0.000 1.033 438 K CA 0.342 56.798 56.287 0.282 0.000 1.021 438 K CB 0.223 32.965 32.500 0.403 0.000 0.808 438 K HN 0.081 nan 8.250 nan 0.000 0.505 439 M N 0.169 119.918 119.600 0.249 0.000 2.144 439 M HA -0.179 4.300 4.480 -0.002 0.000 0.260 439 M C 1.623 177.982 176.300 0.099 0.000 1.067 439 M CA 1.808 57.208 55.300 0.167 0.000 1.095 439 M CB -1.521 31.153 32.600 0.124 0.000 1.365 439 M HN 0.077 nan 8.290 nan 0.000 0.406 440 T N 0.595 115.207 114.554 0.098 0.000 2.684 440 T HA -0.175 4.174 4.350 -0.002 0.000 0.267 440 T C 1.379 176.115 174.700 0.059 0.000 1.036 440 T CA 1.919 64.061 62.100 0.069 0.000 1.148 440 T CB -0.452 68.456 68.868 0.066 0.000 0.863 440 T HN 0.338 nan 8.240 nan 0.000 0.436 441 D N 0.776 121.237 120.400 0.102 0.000 2.117 441 D HA -0.008 4.631 4.640 -0.002 0.000 0.197 441 D C 1.981 178.202 176.300 -0.133 0.000 0.987 441 D CA 0.554 54.603 54.000 0.082 0.000 0.829 441 D CB -0.413 40.590 40.800 0.339 0.000 0.961 441 D HN 0.177 nan 8.370 nan 0.000 0.460 442 L N 0.586 121.686 121.223 -0.205 0.000 2.012 442 L HA -0.155 4.184 4.340 -0.002 0.000 0.210 442 L C 2.341 179.146 176.870 -0.107 0.000 1.073 442 L CA 1.340 55.999 54.840 -0.302 0.000 0.748 442 L CB -0.342 41.604 42.059 -0.189 0.000 0.891 442 L HN -0.030 nan 8.230 nan 0.000 0.431 443 R N -0.346 120.138 120.500 -0.027 0.000 2.091 443 R HA -0.143 4.196 4.340 -0.002 0.000 0.238 443 R C 2.110 178.420 176.300 0.017 0.000 1.136 443 R CA 1.067 57.178 56.100 0.020 0.000 0.959 443 R CB -1.003 29.316 30.300 0.031 0.000 0.856 443 R HN 0.491 nan 8.270 nan 0.000 0.437 444 Q N 0.559 120.354 119.800 -0.009 0.000 2.084 444 Q HA -0.017 4.322 4.340 -0.002 0.000 0.202 444 Q C 2.410 178.395 176.000 -0.026 0.000 0.978 444 Q CA 1.118 56.918 55.803 -0.005 0.000 0.844 444 Q CB -0.263 28.475 28.738 0.000 0.000 0.898 444 Q HN 0.390 nan 8.270 nan 0.000 0.426 445 I N 0.051 120.562 120.570 -0.098 0.000 2.163 445 I HA -0.260 3.909 4.170 -0.002 0.000 0.243 445 I C 2.382 178.468 176.117 -0.051 0.000 1.085 445 I CA 0.848 62.041 61.300 -0.179 0.000 1.347 445 I CB -0.459 37.277 38.000 -0.440 0.000 1.044 445 I HN -0.038 nan 8.210 nan 0.000 0.408 446 V N 0.553 120.509 119.914 0.069 0.000 2.255 446 V HA -0.309 3.810 4.120 -0.002 0.000 0.247 446 V C 2.542 178.765 176.094 0.216 0.000 1.051 446 V CA 2.617 65.078 62.300 0.267 0.000 1.018 446 V CB -1.028 30.958 31.823 0.271 0.000 0.641 446 V HN 0.480 nan 8.190 nan 0.000 0.445 447 T N -0.718 113.910 114.554 0.124 0.000 2.684 447 T HA -0.271 4.078 4.350 -0.002 0.000 0.267 447 T C 1.894 176.634 174.700 0.068 0.000 1.036 447 T CA 1.929 64.082 62.100 0.087 0.000 1.148 447 T CB -0.271 68.630 68.868 0.056 0.000 0.863 447 T HN 0.565 nan 8.240 nan 0.000 0.436 448 E N -0.240 119.994 120.200 0.057 0.000 2.150 448 E HA -0.176 4.173 4.350 -0.002 0.000 0.193 448 E C 2.140 178.776 176.600 0.059 0.000 0.985 448 E CA 0.584 57.006 56.400 0.038 0.000 0.814 448 E CB -0.090 29.623 29.700 0.021 0.000 0.752 448 E HN 0.608 nan 8.360 nan 0.000 0.466 449 H N 0.285 119.367 119.070 0.021 0.000 2.357 449 H HA -0.107 4.448 4.556 -0.001 0.000 0.301 449 H C 2.192 177.539 175.328 0.031 0.000 1.082 449 H CA 1.918 58.004 56.048 0.063 0.000 1.342 449 H CB 0.209 30.053 29.762 0.137 0.000 1.389 449 H HN 0.206 nan 8.280 nan 0.000 0.511 450 V N -0.741 119.165 119.914 -0.013 0.000 2.667 450 V HA -0.145 3.974 4.120 -0.002 0.000 0.252 450 V C 2.154 178.159 176.094 -0.149 0.000 1.065 450 V CA 1.418 63.630 62.300 -0.146 0.000 1.083 450 V CB -0.529 31.285 31.823 -0.014 0.000 0.692 450 V HN 0.303 nan 8.190 nan 0.000 0.468 451 Q N -0.328 119.420 119.800 -0.087 0.000 2.084 451 Q HA -0.117 4.222 4.340 -0.002 0.000 0.202 451 Q C 2.228 178.150 176.000 -0.130 0.000 0.978 451 Q CA 1.962 57.716 55.803 -0.083 0.000 0.844 451 Q CB -0.235 28.476 28.738 -0.046 0.000 0.898 451 Q HN 0.612 nan 8.270 nan 0.000 0.426 452 L N 0.500 121.628 121.223 -0.159 0.000 2.093 452 L HA -0.146 4.193 4.340 -0.002 0.000 0.208 452 L C 1.942 178.654 176.870 -0.264 0.000 1.085 452 L CA 1.372 56.095 54.840 -0.196 0.000 0.755 452 L CB -0.265 41.705 42.059 -0.147 0.000 0.904 452 L HN 0.193 nan 8.230 nan 0.000 0.435 453 L N -1.395 119.644 121.223 -0.306 0.000 2.083 453 L HA -0.254 4.085 4.340 -0.002 0.000 0.209 453 L C 2.529 179.283 176.870 -0.193 0.000 1.083 453 L CA 1.213 55.890 54.840 -0.271 0.000 0.752 453 L CB -0.689 41.140 42.059 -0.384 0.000 0.899 453 L HN 0.354 nan 8.230 nan 0.000 0.433 454 Q N -0.424 119.276 119.800 -0.167 0.000 2.096 454 Q HA -0.181 4.158 4.340 -0.002 0.000 0.204 454 Q C 2.387 178.312 176.000 -0.125 0.000 0.982 454 Q CA 1.587 57.320 55.803 -0.116 0.000 0.850 454 Q CB -0.224 28.460 28.738 -0.089 0.000 0.901 454 Q HN 0.365 nan 8.270 nan 0.000 0.422 455 V N 1.030 120.849 119.914 -0.159 0.000 2.261 455 V HA -0.258 3.861 4.120 -0.002 0.000 0.246 455 V C 2.170 178.136 176.094 -0.212 0.000 1.047 455 V CA 1.341 63.536 62.300 -0.176 0.000 1.015 455 V CB -0.528 31.175 31.823 -0.200 0.000 0.642 455 V HN 0.361 nan 8.190 nan 0.000 0.446 456 I N 0.199 120.598 120.570 -0.285 0.000 2.151 456 I HA -0.263 3.906 4.170 -0.002 0.000 0.243 456 I C 2.410 178.429 176.117 -0.164 0.000 1.080 456 I CA 1.694 62.804 61.300 -0.317 0.000 1.339 456 I CB -1.452 36.290 38.000 -0.430 0.000 1.039 456 I HN 0.381 nan 8.210 nan 0.000 0.409 457 K N 0.652 120.982 120.400 -0.117 0.000 2.074 457 K HA -0.185 4.134 4.320 -0.002 0.000 0.209 457 K C 2.068 178.635 176.600 -0.054 0.000 1.048 457 K CA 1.199 57.450 56.287 -0.059 0.000 0.926 457 K CB -0.053 32.421 32.500 -0.044 0.000 0.713 457 K HN 0.288 nan 8.250 nan 0.000 0.444 458 K N -0.123 120.234 120.400 -0.071 0.000 2.116 458 K HA -0.052 4.267 4.320 -0.002 0.000 0.203 458 K C 2.234 178.799 176.600 -0.058 0.000 1.052 458 K CA 1.667 57.919 56.287 -0.058 0.000 0.952 458 K CB -0.230 32.233 32.500 -0.062 0.000 0.729 458 K HN 0.355 nan 8.250 nan 0.000 0.446 459 T N -0.834 113.672 114.554 -0.080 0.000 3.044 459 T HA 0.060 4.409 4.350 -0.002 0.000 0.255 459 T C 0.614 175.287 174.700 -0.045 0.000 1.073 459 T CA 0.139 62.197 62.100 -0.071 0.000 1.125 459 T CB 0.202 69.008 68.868 -0.103 0.000 0.908 459 T HN -0.046 nan 8.240 nan 0.000 0.480 460 E N 2.700 122.874 120.200 -0.043 0.000 2.969 460 E HA 0.210 4.559 4.350 -0.002 0.000 0.213 460 E C 0.676 177.276 176.600 -0.001 0.000 1.107 460 E CA -0.096 56.301 56.400 -0.005 0.000 1.007 460 E CB 0.705 30.423 29.700 0.029 0.000 1.326 460 E HN 0.633 nan 8.360 nan 0.000 0.432 461 T N -2.035 112.517 114.554 -0.004 0.000 3.035 461 T HA -0.147 4.202 4.350 -0.002 0.000 0.268 461 T C 1.086 175.792 174.700 0.010 0.000 1.109 461 T CA 0.977 63.077 62.100 0.001 0.000 1.119 461 T CB -0.044 68.821 68.868 -0.004 0.000 0.900 461 T HN 0.273 nan 8.240 nan 0.000 0.503 462 D N -0.257 120.151 120.400 0.013 0.000 2.349 462 D HA 0.065 4.704 4.640 -0.002 0.000 0.215 462 D C 0.827 177.144 176.300 0.028 0.000 1.016 462 D CA -0.143 53.867 54.000 0.016 0.000 0.870 462 D CB -0.080 40.727 40.800 0.011 0.000 0.917 462 D HN 0.373 nan 8.370 nan 0.000 0.524 463 M N 1.185 120.808 119.600 0.039 0.000 2.249 463 M HA 0.186 4.665 4.480 -0.002 0.000 0.351 463 M C -0.319 176.029 176.300 0.080 0.000 1.180 463 M CA -0.132 55.206 55.300 0.064 0.000 1.127 463 M CB 1.669 34.317 32.600 0.080 0.000 1.546 463 M HN -0.198 nan 8.290 nan 0.000 0.461 464 S N 2.710 118.470 115.700 0.101 0.000 2.722 464 S HA 0.767 5.236 4.470 -0.002 0.000 0.292 464 S C -1.226 173.469 174.600 0.158 0.000 1.135 464 S CA -0.727 57.536 58.200 0.104 0.000 1.003 464 S CB 1.617 64.864 63.200 0.079 0.000 1.067 464 S HN 0.610 nan 8.310 nan 0.000 0.546 465 L N 1.669 122.981 121.223 0.148 0.000 2.431 465 L HA 0.415 4.754 4.340 -0.002 0.000 0.266 465 L C -0.531 176.443 176.870 0.173 0.000 0.978 465 L CA -0.410 54.550 54.840 0.201 0.000 0.822 465 L CB 1.788 43.980 42.059 0.221 0.000 1.310 465 L HN 0.713 nan 8.230 nan 0.000 0.409 466 H N 5.332 124.469 119.070 0.111 0.000 2.815 466 H HA 0.146 4.701 4.556 -0.001 0.000 0.350 466 H C -1.936 173.418 175.328 0.043 0.000 1.080 466 H CA -0.792 55.302 56.048 0.076 0.000 1.433 466 H CB 1.656 31.465 29.762 0.080 0.000 1.432 466 H HN 0.486 nan 8.280 nan 0.000 0.592 467 P HA -0.236 nan 4.420 nan 0.000 0.215 467 P C 1.817 179.164 177.300 0.078 0.000 1.163 467 P CA 0.910 63.988 63.100 -0.037 0.000 0.894 467 P CB 0.126 31.752 31.700 -0.124 0.000 0.791 468 L N -1.111 120.259 121.223 0.246 0.000 2.043 468 L HA -0.188 4.151 4.340 -0.002 0.000 0.212 468 L C 2.281 179.138 176.870 -0.022 0.000 1.075 468 L CA 1.867 56.782 54.840 0.125 0.000 0.752 468 L CB -1.324 40.814 42.059 0.132 0.000 0.891 468 L HN -0.084 nan 8.230 nan 0.000 0.432 469 L N -1.633 119.595 121.223 0.009 0.000 2.156 469 L HA -0.136 4.203 4.340 -0.002 0.000 0.208 469 L C 2.637 179.382 176.870 -0.207 0.000 1.095 469 L CA 0.560 55.275 54.840 -0.207 0.000 0.770 469 L CB -0.595 41.458 42.059 -0.010 0.000 0.914 469 L HN 0.354 nan 8.230 nan 0.000 0.439 470 Q N 0.265 120.072 119.800 0.013 0.000 2.030 470 Q HA -0.293 4.046 4.340 -0.002 0.000 0.204 470 Q C 2.030 178.016 176.000 -0.023 0.000 0.986 470 Q CA 2.127 57.961 55.803 0.050 0.000 0.843 470 Q CB -0.163 28.606 28.738 0.052 0.000 0.904 470 Q HN 0.473 nan 8.270 nan 0.000 0.420 471 E N 0.480 120.644 120.200 -0.058 0.000 2.070 471 E HA -0.197 4.152 4.350 -0.002 0.000 0.197 471 E C 1.922 178.436 176.600 -0.144 0.000 1.004 471 E CA 1.544 57.897 56.400 -0.079 0.000 0.805 471 E CB -0.298 29.362 29.700 -0.066 0.000 0.744 471 E HN 0.360 nan 8.360 nan 0.000 0.451 472 I N -0.434 119.982 120.570 -0.256 0.000 2.202 472 I HA -0.194 3.975 4.170 -0.002 0.000 0.242 472 I C 0.427 176.365 176.117 -0.299 0.000 1.091 472 I CA 0.570 61.650 61.300 -0.367 0.000 1.368 472 I CB -0.182 37.495 38.000 -0.539 0.000 1.058 472 I HN 0.098 nan 8.210 nan 0.000 0.410 473 Y N 3.392 123.613 120.300 -0.131 0.000 2.517 473 Y HA 0.215 4.764 4.550 -0.002 0.000 0.341 473 Y C 0.421 176.279 175.900 -0.070 0.000 1.247 473 Y CA -0.209 57.831 58.100 -0.100 0.000 1.774 473 Y CB -0.905 37.532 38.460 -0.040 0.000 1.641 473 Y HN 0.011 nan 8.280 nan 0.000 0.457 474 K N 0.000 120.424 120.400 0.040 0.000 2.780 474 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 474 K CA 0.000 56.302 56.287 0.025 0.000 0.838 474 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 474 K HN 0.000 nan 8.250 nan 0.000 0.543