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 1fns_1_H DATA FIRST_RESID 215 DATA SEQUENCE QVQLKESGPG LVAPSQSLSI TcTVSGFSLT DYGVDWVRQP PGKGLEWLGM DATA SEQUENCE IWGDGSTDYN SALKSRLSIT KDNSKSQVFL KMNSLQTDDT ARYYcVRDPA DATA SEQUENCE DYGNYDYALD YWGQGTSVTV SSAKTTPPSV YPLAPGSXXX XXSMVTLGcL DATA SEQUENCE VKGYFPEPVT VTWNSGSLSS GVHTFPAVLQ SDLYTLSSSV TVPSSTWPSE DATA SEQUENCE TVTcNVAHPA SSTKVDKKIV PRDCG 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 215 Q HA 0.000 nan 4.340 nan 0.000 0.214 215 Q C 0.000 175.916 176.000 -0.140 0.000 1.003 215 Q CA 0.000 55.732 55.803 -0.119 0.000 1.022 215 Q CB 0.000 28.686 28.738 -0.086 0.000 1.108 216 V N 2.882 122.629 119.914 -0.278 0.000 2.529 216 V HA 0.182 4.302 4.120 0.000 0.000 0.292 216 V C 0.185 176.185 176.094 -0.157 0.000 1.028 216 V CA 0.601 62.742 62.300 -0.264 0.000 1.074 216 V CB 0.446 31.817 31.823 -0.752 0.000 0.958 216 V HN 0.678 nan 8.190 nan 0.000 0.481 217 Q N 4.247 124.061 119.800 0.024 0.000 2.416 217 Q HA 0.775 5.115 4.340 0.000 0.000 0.281 217 Q C -1.796 174.267 176.000 0.105 0.000 1.067 217 Q CA -0.870 54.961 55.803 0.046 0.000 0.809 217 Q CB 2.849 31.594 28.738 0.012 0.000 1.418 217 Q HN 0.536 nan 8.270 nan 0.000 0.411 218 L N 1.210 122.482 121.223 0.082 0.000 2.472 218 L HA 0.616 4.956 4.340 0.000 0.000 0.260 218 L C -1.126 175.767 176.870 0.037 0.000 0.963 218 L CA -0.445 54.427 54.840 0.054 0.000 0.829 218 L CB 2.314 44.394 42.059 0.035 0.000 1.348 218 L HN 0.428 nan 8.230 nan 0.000 0.408 219 K N 1.406 121.814 120.400 0.014 0.000 2.535 219 K HA 0.607 4.927 4.320 0.000 0.000 0.251 219 K C -1.457 175.166 176.600 0.039 0.000 0.942 219 K CA -0.638 55.668 56.287 0.032 0.000 0.798 219 K CB 1.893 34.412 32.500 0.032 0.000 1.267 219 K HN 0.565 nan 8.250 nan 0.000 0.434 220 E N 0.924 121.165 120.200 0.067 0.000 2.266 220 E HA 0.306 4.656 4.350 0.000 0.000 0.277 220 E C -1.124 175.541 176.600 0.108 0.000 1.018 220 E CA -0.437 56.041 56.400 0.130 0.000 0.840 220 E CB 1.833 31.642 29.700 0.183 0.000 1.082 220 E HN 0.322 nan 8.360 nan 0.000 0.395 221 S N 1.446 117.220 115.700 0.123 0.000 2.640 221 S HA 0.686 5.156 4.470 0.000 0.000 0.320 221 S C -0.173 174.472 174.600 0.077 0.000 1.097 221 S CA -0.855 57.394 58.200 0.081 0.000 1.092 221 S CB 1.326 64.571 63.200 0.075 0.000 0.988 221 S HN 0.593 nan 8.310 nan 0.000 0.470 222 G N 2.248 111.076 108.800 0.045 0.000 2.644 222 G HA2 0.680 4.640 3.960 0.000 0.000 0.307 222 G HA3 0.680 4.640 3.960 0.000 0.000 0.307 222 G C -1.948 172.945 174.900 -0.010 0.000 1.250 222 G CA -1.419 43.686 45.100 0.008 0.000 0.996 222 G HN 0.464 nan 8.290 nan 0.000 0.489 223 P HA 0.153 nan 4.420 nan 0.000 0.251 223 P C 1.335 178.624 177.300 -0.019 0.000 1.223 223 P CA 1.105 64.189 63.100 -0.026 0.000 0.796 223 P CB 0.776 32.453 31.700 -0.038 0.000 1.068 224 G N 0.781 109.568 108.800 -0.022 0.000 3.444 224 G HA2 -0.257 3.703 3.960 0.000 0.000 0.222 224 G HA3 -0.257 3.703 3.960 0.000 0.000 0.222 224 G C -0.082 174.819 174.900 0.002 0.000 1.358 224 G CA 0.346 45.437 45.100 -0.016 0.000 0.880 224 G HN 0.369 nan 8.290 nan 0.000 0.555 225 L N 0.277 121.511 121.223 0.018 0.000 2.370 225 L HA 0.809 5.149 4.340 0.000 0.000 0.266 225 L C -0.546 176.349 176.870 0.042 0.000 1.002 225 L CA -1.236 53.643 54.840 0.064 0.000 0.818 225 L CB 2.507 44.638 42.059 0.120 0.000 1.325 225 L HN 0.121 nan 8.230 nan 0.000 0.418 226 V N 1.158 121.105 119.914 0.055 0.000 2.733 226 V HA 0.557 4.677 4.120 0.000 0.000 0.306 226 V C -0.049 176.068 176.094 0.038 0.000 1.084 226 V CA -0.670 61.642 62.300 0.019 0.000 0.905 226 V CB 1.956 33.766 31.823 -0.021 0.000 1.010 226 V HN 0.876 nan 8.190 nan 0.000 0.424 227 A N 6.457 129.290 122.820 0.021 0.000 2.388 227 A HA 0.763 5.083 4.320 0.000 0.000 0.257 227 A C -2.528 175.056 177.584 0.000 0.000 1.095 227 A CA -1.395 50.648 52.037 0.011 0.000 0.791 227 A CB 0.082 19.082 19.000 0.000 0.000 1.029 227 A HN 0.634 nan 8.150 nan 0.000 0.489 228 P HA 0.120 nan 4.420 nan 0.000 0.264 228 P C 0.538 177.830 177.300 -0.013 0.000 1.183 228 P CA 1.048 64.144 63.100 -0.006 0.000 0.763 228 P CB 0.739 32.432 31.700 -0.011 0.000 0.807 229 S N -1.591 114.100 115.700 -0.014 0.000 2.596 229 S HA -0.171 4.299 4.470 0.000 0.000 0.260 229 S C 0.567 175.152 174.600 -0.025 0.000 1.282 229 S CA 1.056 59.244 58.200 -0.019 0.000 1.357 229 S CB -1.229 61.960 63.200 -0.018 0.000 1.674 229 S HN 0.572 nan 8.310 nan 0.000 0.641 230 Q N 1.529 121.313 119.800 -0.026 0.000 2.185 230 Q HA 0.699 5.039 4.340 0.000 0.000 0.225 230 Q C 0.352 176.323 176.000 -0.048 0.000 0.983 230 Q CA 0.124 55.906 55.803 -0.034 0.000 0.950 230 Q CB 1.037 29.758 28.738 -0.029 0.000 1.176 230 Q HN 0.510 nan 8.270 nan 0.000 0.510 231 S N -0.093 115.571 115.700 -0.060 0.000 2.654 231 S HA 0.665 5.135 4.470 0.000 0.000 0.283 231 S C -0.826 173.712 174.600 -0.103 0.000 1.180 231 S CA -0.841 57.309 58.200 -0.083 0.000 1.021 231 S CB 0.861 64.010 63.200 -0.084 0.000 1.018 231 S HN 0.451 nan 8.310 nan 0.000 0.532 232 L N 1.523 122.659 121.223 -0.146 0.000 2.313 232 L HA 0.718 5.058 4.340 0.000 0.000 0.283 232 L C -0.721 176.023 176.870 -0.209 0.000 1.013 232 L CA -0.003 54.719 54.840 -0.198 0.000 0.816 232 L CB 1.657 43.536 42.059 -0.300 0.000 1.236 232 L HN 0.773 nan 8.230 nan 0.000 0.419 233 S N 5.990 121.587 115.700 -0.172 0.000 2.502 233 S HA 0.780 5.250 4.470 0.000 0.000 0.304 233 S C -0.661 173.862 174.600 -0.128 0.000 1.097 233 S CA -0.389 57.724 58.200 -0.145 0.000 1.045 233 S CB 0.988 64.134 63.200 -0.089 0.000 1.019 233 S HN 0.549 nan 8.310 nan 0.000 0.481 234 I N 2.028 122.515 120.570 -0.138 0.000 2.619 234 I HA 0.368 4.538 4.170 0.000 0.000 0.292 234 I C -0.471 175.725 176.117 0.131 0.000 1.100 234 I CA -0.529 60.752 61.300 -0.032 0.000 1.043 234 I CB 2.618 40.570 38.000 -0.081 0.000 1.239 234 I HN 0.386 nan 8.210 nan 0.000 0.420 235 T N 3.906 118.594 114.554 0.223 0.000 2.794 235 T HA 0.249 4.599 4.350 0.000 0.000 0.280 235 T C -0.798 174.049 174.700 0.245 0.000 0.987 235 T CA -0.315 61.947 62.100 0.270 0.000 0.993 235 T CB 1.206 70.235 68.868 0.268 0.000 0.939 235 T HN 0.637 nan 8.240 nan 0.000 0.449 236 c N 4.470 123.199 118.600 0.215 0.000 2.281 236 c HA 0.673 5.243 4.570 0.000 0.000 0.325 236 c C 0.367 174.435 174.090 -0.036 0.000 1.282 236 c CA -0.260 56.122 56.329 0.089 0.000 1.640 236 c CB -0.836 41.659 42.510 -0.025 0.000 2.288 236 c HN 0.900 nan 8.230 nan 0.000 0.507 237 T N 5.964 120.501 114.554 -0.029 0.000 2.771 237 T HA 0.553 4.903 4.350 0.000 0.000 0.281 237 T C -0.011 174.641 174.700 -0.079 0.000 0.982 237 T CA -0.320 61.742 62.100 -0.064 0.000 0.978 237 T CB 1.163 70.013 68.868 -0.029 0.000 0.930 237 T HN 0.987 nan 8.240 nan 0.000 0.447 238 V N 0.970 120.796 119.914 -0.147 0.000 3.019 238 V HA 1.032 5.152 4.120 0.000 0.000 0.317 238 V C -0.377 175.558 176.094 -0.266 0.000 1.094 238 V CA -0.893 61.296 62.300 -0.185 0.000 1.000 238 V CB 1.969 33.611 31.823 -0.300 0.000 1.060 238 V HN 0.996 nan 8.190 nan 0.000 0.443 239 S N 0.118 115.685 115.700 -0.221 0.000 2.570 239 S HA 0.833 5.303 4.470 0.000 0.000 0.270 239 S C 0.459 174.995 174.600 -0.107 0.000 1.149 239 S CA 0.180 58.257 58.200 -0.204 0.000 0.837 239 S CB 1.143 64.280 63.200 -0.104 0.000 1.124 239 S HN 2.812 nan 8.310 nan 0.000 0.465 240 G N 0.171 108.915 108.800 -0.093 0.000 2.175 240 G HA2 -0.016 3.944 3.960 0.000 0.000 0.244 240 G HA3 -0.016 3.944 3.960 0.000 0.000 0.244 240 G C -0.191 174.776 174.900 0.111 0.000 0.982 240 G CA 0.516 45.618 45.100 0.005 0.000 0.641 240 G HN 2.100 nan 8.290 nan 0.000 0.527 241 F N -1.302 118.576 119.950 -0.120 0.000 2.770 241 F HA 0.795 5.322 4.527 0.000 0.000 0.313 241 F C -0.563 175.231 175.800 -0.009 0.000 1.154 241 F CA -1.012 56.929 58.000 -0.098 0.000 0.923 241 F CB 0.960 39.757 39.000 -0.339 0.000 1.301 241 F HN 0.468 nan 8.300 nan 0.000 0.449 242 S N 1.478 117.273 115.700 0.157 0.000 2.462 242 S HA 0.494 4.964 4.470 0.000 0.000 0.294 242 S C 0.552 175.273 174.600 0.202 0.000 1.144 242 S CA -0.762 57.465 58.200 0.045 0.000 1.088 242 S CB 0.920 64.187 63.200 0.111 0.000 1.009 242 S HN 0.817 nan 8.310 nan 0.000 0.484 243 L N 3.914 125.149 121.223 0.021 0.000 2.450 243 L HA -0.036 4.304 4.340 0.000 0.000 0.224 243 L C 2.653 179.638 176.870 0.193 0.000 1.149 243 L CA 1.326 56.258 54.840 0.154 0.000 0.816 243 L CB -0.772 41.308 42.059 0.034 0.000 0.932 243 L HN 0.897 nan 8.230 nan 0.000 0.449 244 T N -5.020 109.626 114.554 0.153 0.000 2.985 244 T HA -0.095 4.255 4.350 0.000 0.000 0.266 244 T C 1.204 175.987 174.700 0.139 0.000 1.076 244 T CA 0.864 63.043 62.100 0.132 0.000 1.135 244 T CB -0.075 68.848 68.868 0.091 0.000 0.890 244 T HN 0.232 nan 8.240 nan 0.000 0.480 245 D N -0.385 120.121 120.400 0.175 0.000 2.369 245 D HA 0.237 4.877 4.640 0.000 0.000 0.211 245 D C -0.594 175.567 176.300 -0.233 0.000 1.077 245 D CA 0.061 54.065 54.000 0.007 0.000 0.842 245 D CB 0.349 41.147 40.800 -0.004 0.000 0.947 245 D HN 0.449 nan 8.370 nan 0.000 0.509 246 Y N -0.235 120.173 120.300 0.180 0.000 2.609 246 Y HA 0.529 5.079 4.550 0.000 0.000 0.342 246 Y C 0.814 176.769 175.900 0.093 0.000 1.058 246 Y CA -1.216 56.946 58.100 0.104 0.000 1.055 246 Y CB 1.753 40.233 38.460 0.034 0.000 1.292 246 Y HN -0.223 nan 8.280 nan 0.000 0.476 247 G N 0.208 109.089 108.800 0.135 0.000 2.462 247 G HA2 0.590 4.550 3.960 0.000 0.000 0.319 247 G HA3 0.590 4.550 3.960 0.000 0.000 0.319 247 G C -1.713 173.202 174.900 0.026 0.000 1.171 247 G CA -0.668 44.441 45.100 0.015 0.000 0.920 247 G HN 0.397 nan 8.290 nan 0.000 0.499 248 V N 1.246 121.160 119.914 0.001 0.000 2.577 248 V HA 0.345 4.465 4.120 0.000 0.000 0.303 248 V C -1.092 174.936 176.094 -0.111 0.000 1.042 248 V CA -0.741 61.518 62.300 -0.068 0.000 0.872 248 V CB 1.867 33.671 31.823 -0.032 0.000 0.998 248 V HN 0.782 nan 8.190 nan 0.000 0.423 249 D N 2.585 122.854 120.400 -0.219 0.000 2.384 249 D HA 0.658 5.298 4.640 0.000 0.000 0.250 249 D C -1.107 174.945 176.300 -0.414 0.000 1.029 249 D CA -0.123 53.772 54.000 -0.175 0.000 0.990 249 D CB 1.401 42.178 40.800 -0.039 0.000 1.175 249 D HN 0.435 nan 8.370 nan 0.000 0.532 250 W N 0.059 121.216 121.300 -0.238 0.000 2.785 250 W HA 0.632 5.292 4.660 0.000 0.000 0.333 250 W C -1.179 175.206 176.519 -0.224 0.000 1.062 250 W CA -0.694 56.559 57.345 -0.153 0.000 1.233 250 W CB 1.545 30.964 29.460 -0.068 0.000 1.413 250 W HN -0.002 nan 8.180 nan 0.000 0.489 251 V N 3.738 123.732 119.914 0.134 0.000 2.841 251 V HA 0.651 4.771 4.120 0.000 0.000 0.310 251 V C -0.360 175.867 176.094 0.221 0.000 1.090 251 V CA -1.300 61.079 62.300 0.132 0.000 0.930 251 V CB 2.102 33.985 31.823 0.099 0.000 1.014 251 V HN 0.587 nan 8.190 nan 0.000 0.425 252 R N 2.947 123.490 120.500 0.070 0.000 2.837 252 R HA 0.816 5.156 4.340 0.000 0.000 0.271 252 R C -1.179 175.145 176.300 0.040 0.000 0.993 252 R CA -0.942 55.083 56.100 -0.124 0.000 0.931 252 R CB 2.397 32.251 30.300 -0.743 0.000 1.206 252 R HN 0.633 nan 8.270 nan 0.000 0.474 253 Q N 2.042 121.871 119.800 0.049 0.000 2.337 253 Q HA 0.406 4.746 4.340 0.000 0.000 0.260 253 Q C -2.600 173.432 176.000 0.053 0.000 0.982 253 Q CA -2.142 53.726 55.803 0.108 0.000 0.734 253 Q CB 2.518 31.399 28.738 0.239 0.000 1.272 253 Q HN 0.445 nan 8.270 nan 0.000 0.461 254 P HA 0.133 nan 4.420 nan 0.000 0.269 254 P C -2.563 174.780 177.300 0.071 0.000 1.209 254 P CA -0.975 62.157 63.100 0.055 0.000 0.776 254 P CB 0.143 31.875 31.700 0.053 0.000 0.876 255 P HA -0.033 nan 4.420 nan 0.000 0.261 255 P C 1.008 178.352 177.300 0.074 0.000 1.173 255 P CA 1.477 64.627 63.100 0.083 0.000 0.760 255 P CB -0.098 31.663 31.700 0.101 0.000 0.783 256 G N 1.623 110.464 108.800 0.069 0.000 2.175 256 G HA2 -0.292 3.668 3.960 0.000 0.000 0.265 256 G HA3 -0.292 3.668 3.960 0.000 0.000 0.265 256 G C 0.190 175.121 174.900 0.052 0.000 0.979 256 G CA 0.413 45.549 45.100 0.059 0.000 0.663 256 G HN 0.553 nan 8.290 nan 0.000 0.533 257 K N -0.759 119.675 120.400 0.056 0.000 2.279 257 K HA 0.654 4.974 4.320 0.000 0.000 0.238 257 K C 1.193 177.825 176.600 0.053 0.000 1.084 257 K CA -0.556 55.761 56.287 0.050 0.000 0.885 257 K CB 1.158 33.689 32.500 0.051 0.000 1.319 257 K HN 0.186 nan 8.250 nan 0.000 0.494 258 G N 0.301 109.131 108.800 0.049 0.000 2.504 258 G HA2 0.371 4.331 3.960 0.000 0.000 0.257 258 G HA3 0.371 4.331 3.960 0.000 0.000 0.257 258 G C -0.538 174.406 174.900 0.072 0.000 1.451 258 G CA -0.648 44.481 45.100 0.049 0.000 1.059 258 G HN 0.293 nan 8.290 nan 0.000 0.550 259 L N -0.346 120.925 121.223 0.081 0.000 2.322 259 L HA 0.527 4.867 4.340 0.000 0.000 0.279 259 L C -0.059 176.892 176.870 0.135 0.000 1.036 259 L CA -0.456 54.459 54.840 0.124 0.000 0.807 259 L CB 1.881 44.028 42.059 0.146 0.000 1.226 259 L HN 0.528 nan 8.230 nan 0.000 0.433 260 E N 1.731 122.020 120.200 0.148 0.000 2.218 260 E HA 0.159 4.509 4.350 0.000 0.000 0.263 260 E C -1.717 175.008 176.600 0.208 0.000 0.879 260 E CA -0.753 55.739 56.400 0.154 0.000 0.762 260 E CB 1.512 31.267 29.700 0.091 0.000 1.166 260 E HN 0.498 nan 8.360 nan 0.000 0.415 261 W N 6.690 128.030 121.300 0.066 0.000 2.304 261 W HA 0.218 4.878 4.660 0.000 0.000 0.313 261 W C -0.297 176.274 176.519 0.086 0.000 1.323 261 W CA -0.180 57.203 57.345 0.063 0.000 1.223 261 W CB 0.594 30.076 29.460 0.037 0.000 1.237 261 W HN 0.661 nan 8.180 nan 0.000 0.535 262 L N 5.308 126.216 121.223 -0.525 0.000 2.286 262 L HA 0.512 4.853 4.340 0.000 0.000 0.203 262 L C 1.272 177.659 176.870 -0.803 0.000 1.068 262 L CA 0.603 55.179 54.840 -0.440 0.000 0.811 262 L CB -0.649 41.312 42.059 -0.164 0.000 0.989 262 L HN 0.646 nan 8.230 nan 0.000 0.467 263 G N 0.076 108.020 108.800 -1.427 0.000 2.313 263 G HA2 0.464 4.424 3.960 0.000 0.000 0.296 263 G HA3 0.464 4.424 3.960 0.000 0.000 0.296 263 G C -1.756 172.850 174.900 -0.491 0.000 1.356 263 G CA -0.255 44.240 45.100 -1.008 0.000 0.833 263 G HN -0.026 nan 8.290 nan 0.000 0.552 264 M N -1.077 118.483 119.600 -0.066 0.000 2.682 264 M HA 0.860 5.340 4.480 0.000 0.000 0.272 264 M C -1.653 174.679 176.300 0.052 0.000 1.232 264 M CA -0.972 54.361 55.300 0.055 0.000 0.849 264 M CB 1.768 34.419 32.600 0.084 0.000 1.695 264 M HN 0.962 nan 8.290 nan 0.000 0.481 265 I N 1.501 122.113 120.570 0.070 0.000 2.466 265 I HA 0.668 4.838 4.170 0.000 0.000 0.289 265 I C -1.533 174.658 176.117 0.123 0.000 1.026 265 I CA -0.258 61.125 61.300 0.139 0.000 1.078 265 I CB 1.150 39.260 38.000 0.183 0.000 1.249 265 I HN 0.860 nan 8.210 nan 0.000 0.429 266 W N 4.916 126.253 121.300 0.061 0.000 2.093 266 W HA 0.373 5.033 4.660 0.000 0.000 0.352 266 W C 1.707 178.278 176.519 0.086 0.000 1.294 266 W CA 0.514 57.903 57.345 0.073 0.000 1.290 266 W CB 0.418 29.911 29.460 0.055 0.000 1.149 266 W HN 0.664 nan 8.180 nan 0.000 0.606 267 G N 0.682 109.706 108.800 0.372 0.000 2.505 267 G HA2 -0.357 3.603 3.960 0.000 0.000 0.220 267 G HA3 -0.357 3.603 3.960 0.000 0.000 0.220 267 G C 1.015 176.039 174.900 0.207 0.000 1.145 267 G CA 1.507 46.755 45.100 0.247 0.000 0.761 267 G HN 0.635 nan 8.290 nan 0.000 0.571 268 D N -0.419 120.109 120.400 0.213 0.000 2.336 268 D HA 0.223 4.863 4.640 0.000 0.000 0.229 268 D C 1.707 178.081 176.300 0.123 0.000 1.061 268 D CA 0.789 54.868 54.000 0.132 0.000 0.875 268 D CB -0.534 40.312 40.800 0.077 0.000 0.904 268 D HN 0.589 nan 8.370 nan 0.000 0.525 269 G N 0.193 109.095 108.800 0.169 0.000 2.199 269 G HA2 -0.301 3.659 3.960 0.000 0.000 0.254 269 G HA3 -0.301 3.659 3.960 0.000 0.000 0.254 269 G C 0.439 175.422 174.900 0.139 0.000 0.982 269 G CA 0.460 45.650 45.100 0.150 0.000 0.632 269 G HN 0.832 nan 8.290 nan 0.000 0.529 270 S N 0.164 115.940 115.700 0.125 0.000 2.593 270 S HA 0.708 5.178 4.470 0.000 0.000 0.269 270 S C 0.273 174.980 174.600 0.180 0.000 1.334 270 S CA 0.849 59.087 58.200 0.063 0.000 1.015 270 S CB 1.814 64.957 63.200 -0.096 0.000 0.912 270 S HN 1.675 nan 8.310 nan 0.000 0.541 271 T N -1.357 113.230 114.554 0.056 0.000 2.901 271 T HA 0.639 4.989 4.350 0.000 0.000 0.293 271 T C -1.765 172.837 174.700 -0.162 0.000 1.084 271 T CA -0.950 61.118 62.100 -0.052 0.000 1.008 271 T CB 1.743 70.374 68.868 -0.396 0.000 1.170 271 T HN 0.592 nan 8.240 nan 0.000 0.509 272 D N 0.719 121.003 120.400 -0.194 0.000 2.757 272 D HA 0.451 5.091 4.640 0.000 0.000 0.249 272 D C -1.355 174.842 176.300 -0.170 0.000 1.168 272 D CA -0.156 53.807 54.000 -0.062 0.000 0.870 272 D CB 1.790 42.749 40.800 0.267 0.000 1.411 272 D HN 0.480 nan 8.370 nan 0.000 0.525 273 Y N 0.446 120.837 120.300 0.152 0.000 2.524 273 Y HA 0.247 4.797 4.550 0.000 0.000 0.344 273 Y C 0.733 176.706 175.900 0.121 0.000 1.012 273 Y CA -1.205 56.914 58.100 0.033 0.000 1.068 273 Y CB 1.099 39.568 38.460 0.015 0.000 1.249 273 Y HN 0.182 nan 8.280 nan 0.000 0.468 274 N N 0.839 119.674 118.700 0.225 0.000 2.442 274 N HA -0.016 4.724 4.740 0.000 0.000 0.265 274 N C 0.819 176.440 175.510 0.185 0.000 1.138 274 N CA 0.411 53.621 53.050 0.267 0.000 0.956 274 N CB 1.113 39.725 38.487 0.207 0.000 1.067 274 N HN 0.762 nan 8.380 nan 0.000 0.474 275 S N 2.708 118.514 115.700 0.177 0.000 2.507 275 S HA -0.083 4.387 4.470 0.000 0.000 0.235 275 S C 1.709 176.362 174.600 0.088 0.000 0.988 275 S CA 0.599 58.873 58.200 0.123 0.000 0.944 275 S CB -0.160 63.106 63.200 0.110 0.000 0.762 275 S HN 0.580 nan 8.310 nan 0.000 0.526 276 A N 1.621 124.498 122.820 0.095 0.000 2.125 276 A HA 0.241 4.561 4.320 0.000 0.000 0.219 276 A C 1.986 179.598 177.584 0.048 0.000 1.156 276 A CA 0.748 52.827 52.037 0.070 0.000 0.671 276 A CB -0.671 18.376 19.000 0.079 0.000 0.794 276 A HN 0.600 nan 8.150 nan 0.000 0.459 277 L N -1.203 120.043 121.223 0.038 0.000 2.599 277 L HA -0.002 4.338 4.340 0.000 0.000 0.230 277 L C 0.203 177.065 176.870 -0.013 0.000 1.141 277 L CA -0.024 54.819 54.840 0.003 0.000 0.877 277 L CB -0.152 41.889 42.059 -0.031 0.000 1.009 277 L HN 0.193 nan 8.230 nan 0.000 0.447 278 K N -0.042 120.362 120.400 0.007 0.000 3.077 278 K HA -0.212 4.108 4.320 0.000 0.000 0.264 278 K C 0.729 177.316 176.600 -0.020 0.000 1.008 278 K CA 0.832 57.120 56.287 0.002 0.000 0.740 278 K CB -2.364 30.137 32.500 0.001 0.000 1.273 278 K HN 0.414 nan 8.250 nan 0.000 0.477 279 S N -2.267 113.413 115.700 -0.033 0.000 3.380 279 S HA -0.258 4.212 4.470 0.000 0.000 0.300 279 S C 1.119 175.646 174.600 -0.122 0.000 1.255 279 S CA 1.561 59.721 58.200 -0.066 0.000 0.963 279 S CB -0.721 62.467 63.200 -0.021 0.000 1.106 279 S HN 0.582 nan 8.310 nan 0.000 0.629 280 R N -0.506 119.916 120.500 -0.131 0.000 2.276 280 R HA 0.235 4.575 4.340 0.000 0.000 0.196 280 R C 0.607 176.781 176.300 -0.211 0.000 0.961 280 R CA 0.338 56.356 56.100 -0.136 0.000 1.024 280 R CB 0.100 30.345 30.300 -0.093 0.000 0.940 280 R HN 0.432 nan 8.270 nan 0.000 0.480 281 L N 0.204 121.225 121.223 -0.336 0.000 2.322 281 L HA 0.333 4.673 4.340 0.000 0.000 0.279 281 L C -0.615 175.840 176.870 -0.691 0.000 1.036 281 L CA -0.054 54.505 54.840 -0.468 0.000 0.807 281 L CB 1.982 43.765 42.059 -0.460 0.000 1.226 281 L HN -0.226 nan 8.230 nan 0.000 0.433 282 S N 5.479 120.936 115.700 -0.406 0.000 2.557 282 S HA 0.728 5.199 4.470 0.000 0.000 0.291 282 S C -0.951 173.631 174.600 -0.031 0.000 1.116 282 S CA -0.614 57.465 58.200 -0.201 0.000 0.992 282 S CB 0.668 63.811 63.200 -0.094 0.000 1.028 282 S HN 0.542 nan 8.310 nan 0.000 0.484 283 I N 4.495 125.202 120.570 0.229 0.000 2.418 283 I HA 0.442 4.612 4.170 0.000 0.000 0.287 283 I C 0.127 176.395 176.117 0.251 0.000 1.008 283 I CA -0.400 61.033 61.300 0.222 0.000 1.104 283 I CB 2.264 40.457 38.000 0.321 0.000 1.264 283 I HN 0.789 nan 8.210 nan 0.000 0.438 284 T N 2.577 117.288 114.554 0.260 0.000 2.831 284 T HA 0.812 5.162 4.350 0.000 0.000 0.287 284 T C -0.773 174.125 174.700 0.330 0.000 1.070 284 T CA -0.928 61.342 62.100 0.283 0.000 1.010 284 T CB 2.630 71.662 68.868 0.274 0.000 1.264 284 T HN 0.702 nan 8.240 nan 0.000 0.532 285 K N -0.711 119.875 120.400 0.310 0.000 2.617 285 K HA 0.620 4.940 4.320 0.000 0.000 0.293 285 K C -2.197 174.546 176.600 0.240 0.000 1.034 285 K CA -0.943 55.434 56.287 0.149 0.000 0.884 285 K CB 1.729 34.264 32.500 0.059 0.000 1.541 285 K HN 0.562 nan 8.250 nan 0.000 0.409 286 D N 0.586 121.061 120.400 0.125 0.000 2.421 286 D HA 0.242 4.882 4.640 0.000 0.000 0.254 286 D C -0.335 175.996 176.300 0.051 0.000 1.238 286 D CA -0.409 53.689 54.000 0.163 0.000 0.919 286 D CB 1.142 42.107 40.800 0.276 0.000 1.152 286 D HN 0.583 nan 8.370 nan 0.000 0.552 287 N N 1.144 119.875 118.700 0.052 0.000 2.104 287 N HA -0.183 4.557 4.740 0.000 0.000 0.190 287 N C 1.755 177.266 175.510 0.002 0.000 1.024 287 N CA 1.527 54.590 53.050 0.022 0.000 0.853 287 N CB -0.072 38.440 38.487 0.042 0.000 1.008 287 N HN 0.531 nan 8.380 nan 0.000 0.424 288 S N 0.221 115.934 115.700 0.021 0.000 2.453 288 S HA 0.025 4.495 4.470 0.000 0.000 0.231 288 S C 1.352 175.953 174.600 0.000 0.000 1.005 288 S CA 0.701 58.907 58.200 0.011 0.000 0.949 288 S CB -0.050 63.164 63.200 0.023 0.000 0.774 288 S HN 0.265 nan 8.310 nan 0.000 0.510 289 K N 1.010 121.415 120.400 0.009 0.000 2.372 289 K HA 0.326 4.646 4.320 0.000 0.000 0.200 289 K C -0.069 176.499 176.600 -0.052 0.000 1.022 289 K CA 0.180 56.468 56.287 0.002 0.000 1.125 289 K CB 0.260 32.795 32.500 0.059 0.000 0.855 289 K HN 0.227 nan 8.250 nan 0.000 0.524 290 S N 1.894 117.539 115.700 -0.091 0.000 3.559 290 S HA -0.190 4.280 4.470 0.000 0.000 0.369 290 S C -0.524 173.966 174.600 -0.183 0.000 0.987 290 S CA 0.861 58.960 58.200 -0.168 0.000 1.187 290 S CB -1.100 61.978 63.200 -0.202 0.000 0.914 290 S HN 0.452 nan 8.310 nan 0.000 0.480 291 Q N -0.495 119.178 119.800 -0.211 0.000 2.375 291 Q HA 0.703 5.043 4.340 0.000 0.000 0.271 291 Q C -0.758 174.872 176.000 -0.616 0.000 1.074 291 Q CA -0.823 54.752 55.803 -0.381 0.000 0.808 291 Q CB 2.434 30.936 28.738 -0.394 0.000 1.327 291 Q HN 0.204 nan 8.270 nan 0.000 0.441 292 V N 2.683 122.260 119.914 -0.561 0.000 2.540 292 V HA 0.518 4.638 4.120 0.000 0.000 0.302 292 V C -1.187 174.712 176.094 -0.325 0.000 1.035 292 V CA -0.672 61.411 62.300 -0.361 0.000 0.873 292 V CB 1.109 32.949 31.823 0.028 0.000 0.992 292 V HN 0.582 nan 8.190 nan 0.000 0.428 293 F N 4.870 124.942 119.950 0.203 0.000 2.426 293 F HA 0.624 5.151 4.527 0.000 0.000 0.348 293 F C -0.096 175.670 175.800 -0.056 0.000 1.124 293 F CA -0.594 57.460 58.000 0.091 0.000 1.008 293 F CB 1.535 40.554 39.000 0.032 0.000 1.139 293 F HN 0.327 nan 8.300 nan 0.000 0.452 294 L N 4.569 125.688 121.223 -0.172 0.000 2.289 294 L HA 0.585 4.925 4.340 0.000 0.000 0.285 294 L C -0.745 175.922 176.870 -0.337 0.000 1.049 294 L CA -0.399 54.090 54.840 -0.585 0.000 0.804 294 L CB 1.153 42.288 42.059 -1.540 0.000 1.195 294 L HN 0.708 nan 8.230 nan 0.000 0.428 295 K N 5.760 125.996 120.400 -0.273 0.000 2.482 295 K HA 0.508 4.828 4.320 0.000 0.000 0.251 295 K C -1.646 174.817 176.600 -0.228 0.000 0.936 295 K CA -0.636 55.523 56.287 -0.214 0.000 0.791 295 K CB 1.814 34.232 32.500 -0.136 0.000 1.213 295 K HN 0.746 nan 8.250 nan 0.000 0.428 296 M N 3.980 123.451 119.600 -0.214 0.000 2.259 296 M HA 0.399 4.879 4.480 0.000 0.000 0.304 296 M C -1.168 175.051 176.300 -0.135 0.000 1.019 296 M CA -0.773 54.418 55.300 -0.182 0.000 0.922 296 M CB 1.439 33.935 32.600 -0.173 0.000 1.600 296 M HN 0.621 nan 8.290 nan 0.000 0.433 297 N N 1.842 120.473 118.700 -0.115 0.000 2.467 297 N HA 0.163 4.903 4.740 0.000 0.000 0.262 297 N C -0.399 175.071 175.510 -0.066 0.000 1.234 297 N CA 0.206 53.205 53.050 -0.085 0.000 0.952 297 N CB 0.726 39.169 38.487 -0.074 0.000 1.158 297 N HN 0.820 nan 8.380 nan 0.000 0.463 298 S N -0.778 114.890 115.700 -0.052 0.000 3.415 298 S HA -0.225 4.245 4.470 0.000 0.000 0.257 298 S C 0.171 174.755 174.600 -0.028 0.000 0.773 298 S CA -0.035 58.142 58.200 -0.037 0.000 1.382 298 S CB -1.646 61.536 63.200 -0.030 0.000 1.146 298 S HN 0.410 nan 8.310 nan 0.000 0.432 299 L N 2.092 123.298 121.223 -0.029 0.000 2.461 299 L HA 0.352 4.692 4.340 0.000 0.000 0.272 299 L C 0.978 177.850 176.870 0.003 0.000 1.197 299 L CA 0.996 55.829 54.840 -0.011 0.000 0.836 299 L CB 0.443 42.491 42.059 -0.018 0.000 1.105 299 L HN 0.606 nan 8.230 nan 0.000 0.477 300 Q N -0.252 119.559 119.800 0.019 0.000 2.552 300 Q HA 0.330 4.670 4.340 0.000 0.000 0.289 300 Q C 1.125 177.148 176.000 0.037 0.000 1.097 300 Q CA 0.065 55.880 55.803 0.020 0.000 0.812 300 Q CB 1.169 29.916 28.738 0.016 0.000 1.460 300 Q HN 0.778 nan 8.270 nan 0.000 0.452 301 T N -1.913 112.661 114.554 0.033 0.000 2.737 301 T HA -0.204 4.146 4.350 0.000 0.000 0.269 301 T C 0.892 175.629 174.700 0.061 0.000 1.040 301 T CA 2.011 64.138 62.100 0.046 0.000 1.142 301 T CB -0.321 68.564 68.868 0.028 0.000 0.861 301 T HN 0.654 nan 8.240 nan 0.000 0.456 302 D N 1.141 121.572 120.400 0.052 0.000 2.378 302 D HA -0.048 4.592 4.640 0.000 0.000 0.227 302 D C 0.991 177.338 176.300 0.079 0.000 1.012 302 D CA 0.307 54.343 54.000 0.059 0.000 0.905 302 D CB -0.525 40.301 40.800 0.045 0.000 0.895 302 D HN 0.406 nan 8.370 nan 0.000 0.532 303 D N 0.033 120.492 120.400 0.098 0.000 2.349 303 D HA -0.002 4.638 4.640 0.000 0.000 0.214 303 D C -0.022 176.411 176.300 0.222 0.000 1.063 303 D CA 0.199 54.292 54.000 0.156 0.000 0.847 303 D CB 0.214 41.097 40.800 0.138 0.000 0.933 303 D HN 0.083 nan 8.370 nan 0.000 0.513 304 T N 1.512 116.164 114.554 0.164 0.000 2.853 304 T HA 0.424 4.774 4.350 0.000 0.000 0.298 304 T C 0.209 175.020 174.700 0.185 0.000 0.978 304 T CA 0.095 62.305 62.100 0.183 0.000 1.152 304 T CB 0.941 69.899 68.868 0.149 0.000 0.914 304 T HN 0.168 nan 8.240 nan 0.000 0.539 305 A N 3.540 126.506 122.820 0.243 0.000 2.490 305 A HA 0.652 4.972 4.320 0.000 0.000 0.292 305 A C -0.938 176.743 177.584 0.161 0.000 1.047 305 A CA -1.010 51.100 52.037 0.122 0.000 0.632 305 A CB 1.004 19.953 19.000 -0.086 0.000 1.323 305 A HN 0.723 nan 8.150 nan 0.000 0.448 306 R N 0.268 120.783 120.500 0.025 0.000 2.312 306 R HA 0.609 4.949 4.340 0.000 0.000 0.311 306 R C -1.782 174.419 176.300 -0.165 0.000 1.004 306 R CA -0.185 55.896 56.100 -0.031 0.000 0.902 306 R CB 0.455 30.669 30.300 -0.144 0.000 1.073 306 R HN 0.615 nan 8.270 nan 0.000 0.457 307 Y N 3.819 124.038 120.300 -0.135 0.000 2.331 307 Y HA 0.324 4.874 4.550 0.000 0.000 0.338 307 Y C -0.855 175.030 175.900 -0.024 0.000 0.992 307 Y CA -0.377 57.749 58.100 0.044 0.000 1.121 307 Y CB 1.308 39.861 38.460 0.156 0.000 1.184 307 Y HN 0.468 nan 8.280 nan 0.000 0.469 308 Y N 1.627 122.106 120.300 0.299 0.000 2.429 308 Y HA 0.554 5.104 4.550 0.000 0.000 0.342 308 Y C 0.025 175.807 175.900 -0.196 0.000 1.004 308 Y CA -1.366 56.812 58.100 0.129 0.000 1.075 308 Y CB 1.358 39.931 38.460 0.189 0.000 1.214 308 Y HN 0.669 nan 8.280 nan 0.000 0.455 309 c N 1.251 119.613 118.600 -0.397 0.000 2.355 309 c HA 0.978 5.548 4.570 0.000 0.000 0.332 309 c C -0.525 173.240 174.090 -0.542 0.000 1.255 309 c CA -1.008 54.707 56.329 -1.023 0.000 1.792 309 c CB 0.035 41.681 42.510 -1.439 0.000 2.300 309 c HN 0.600 nan 8.230 nan 0.000 0.515 310 V N 3.078 122.623 119.914 -0.615 0.000 2.888 310 V HA 0.587 4.707 4.120 0.000 0.000 0.309 310 V C -0.109 175.718 176.094 -0.445 0.000 1.114 310 V CA -0.591 61.333 62.300 -0.627 0.000 0.940 310 V CB 1.672 32.800 31.823 -1.159 0.000 1.021 310 V HN 1.044 nan 8.190 nan 0.000 0.426 311 R N 1.921 122.215 120.500 -0.344 0.000 2.500 311 R HA 0.601 4.941 4.340 0.000 0.000 0.275 311 R C -1.015 175.140 176.300 -0.241 0.000 1.051 311 R CA -0.234 55.696 56.100 -0.284 0.000 1.088 311 R CB 1.282 31.319 30.300 -0.439 0.000 1.063 311 R HN 1.065 nan 8.270 nan 0.000 0.511 312 D N 2.250 122.563 120.400 -0.144 0.000 2.756 312 D HA 0.305 4.945 4.640 0.000 0.000 0.226 312 D C -2.362 173.951 176.300 0.023 0.000 1.186 312 D CA -1.728 52.219 54.000 -0.089 0.000 0.845 312 D CB 2.577 43.314 40.800 -0.104 0.000 1.610 312 D HN 0.133 nan 8.370 nan 0.000 0.465 313 P HA -0.034 nan 4.420 nan 0.000 0.221 313 P C 0.528 177.796 177.300 -0.053 0.000 1.145 313 P CA 1.769 64.899 63.100 0.050 0.000 0.795 313 P CB -0.104 31.585 31.700 -0.018 0.000 0.775 314 A N -0.267 122.537 122.820 -0.027 0.000 2.640 314 A HA -0.213 4.107 4.320 0.000 0.000 0.300 314 A C 0.318 178.020 177.584 0.196 0.000 1.499 314 A CA 0.958 52.942 52.037 -0.088 0.000 0.759 314 A CB -2.550 16.317 19.000 -0.222 0.000 1.048 314 A HN 0.299 nan 8.150 nan 0.000 0.450 315 D N -0.407 120.051 120.400 0.097 0.000 2.485 315 D HA 0.446 5.086 4.640 0.000 0.000 0.229 315 D C 0.856 177.188 176.300 0.052 0.000 1.101 315 D CA -0.252 53.755 54.000 0.012 0.000 0.906 315 D CB -0.194 40.525 40.800 -0.134 0.000 1.019 315 D HN 0.591 nan 8.370 nan 0.000 0.516 316 Y N 1.788 122.294 120.300 0.343 0.000 2.421 316 Y HA 0.170 4.720 4.550 0.000 0.000 0.292 316 Y C 1.885 177.888 175.900 0.172 0.000 1.136 316 Y CA 0.869 59.185 58.100 0.361 0.000 1.255 316 Y CB -0.562 38.167 38.460 0.448 0.000 0.991 316 Y HN 0.229 nan 8.280 nan 0.000 0.552 317 G N 0.958 109.578 108.800 -0.300 0.000 2.432 317 G HA2 -0.261 3.699 3.960 0.000 0.000 0.219 317 G HA3 -0.261 3.699 3.960 0.000 0.000 0.219 317 G C 1.330 176.206 174.900 -0.039 0.000 1.135 317 G CA 1.002 45.984 45.100 -0.196 0.000 0.767 317 G HN 0.467 nan 8.290 nan 0.000 0.550 318 N N -0.900 117.763 118.700 -0.062 0.000 2.204 318 N HA 0.041 4.781 4.740 0.000 0.000 0.219 318 N C -0.195 175.292 175.510 -0.038 0.000 1.151 318 N CA -0.598 52.424 53.050 -0.047 0.000 0.867 318 N CB 0.234 38.668 38.487 -0.088 0.000 1.043 318 N HN 0.375 nan 8.380 nan 0.000 0.516 319 Y N 1.678 121.852 120.300 -0.209 0.000 3.001 319 Y HA -0.332 4.218 4.550 0.000 0.000 0.207 319 Y C -0.776 174.711 175.900 -0.688 0.000 1.231 319 Y CA 0.112 57.981 58.100 -0.384 0.000 1.024 319 Y CB -1.002 37.395 38.460 -0.106 0.000 1.267 319 Y HN 0.022 nan 8.280 nan 0.000 0.501 320 D N 1.153 120.975 120.400 -0.964 0.000 2.440 320 D HA 0.319 4.959 4.640 0.000 0.000 0.239 320 D C -0.681 175.146 176.300 -0.789 0.000 1.084 320 D CA -0.364 53.236 54.000 -0.665 0.000 0.843 320 D CB 0.190 40.802 40.800 -0.314 0.000 1.097 320 D HN 0.331 nan 8.370 nan 0.000 0.531 321 Y N 1.742 121.894 120.300 -0.246 0.000 2.768 321 Y HA 0.431 4.981 4.550 0.000 0.000 0.249 321 Y C 0.906 176.671 175.900 -0.224 0.000 1.146 321 Y CA -1.098 56.834 58.100 -0.279 0.000 1.171 321 Y CB 0.616 38.845 38.460 -0.385 0.000 1.249 321 Y HN 0.437 nan 8.280 nan 0.000 0.567 322 A N 1.262 124.033 122.820 -0.080 0.000 2.531 322 A HA 0.206 4.526 4.320 0.000 0.000 0.236 322 A C 0.134 177.668 177.584 -0.084 0.000 1.062 322 A CA 0.021 52.014 52.037 -0.073 0.000 0.760 322 A CB 0.145 19.096 19.000 -0.081 0.000 0.995 322 A HN 0.548 nan 8.150 nan 0.000 0.501 323 L N 2.893 124.081 121.223 -0.059 0.000 2.395 323 L HA 0.121 4.461 4.340 0.000 0.000 0.268 323 L C 0.582 177.412 176.870 -0.067 0.000 1.223 323 L CA -0.321 54.431 54.840 -0.147 0.000 1.093 323 L CB -0.105 41.876 42.059 -0.131 0.000 1.349 323 L HN 0.940 nan 8.230 nan 0.000 0.427 324 D N 0.512 120.792 120.400 -0.201 0.000 2.289 324 D HA -0.133 4.507 4.640 0.000 0.000 0.207 324 D C -0.071 175.767 176.300 -0.771 0.000 0.966 324 D CA 0.824 54.586 54.000 -0.397 0.000 0.868 324 D CB 0.072 40.633 40.800 -0.398 0.000 0.943 324 D HN 0.271 nan 8.370 nan 0.000 0.514 325 Y N -1.196 119.087 120.300 -0.029 0.000 2.361 325 Y HA 0.377 4.927 4.550 0.000 0.000 0.328 325 Y C -1.101 174.811 175.900 0.020 0.000 1.044 325 Y CA -1.334 56.787 58.100 0.035 0.000 1.085 325 Y CB 1.296 39.689 38.460 -0.112 0.000 1.194 325 Y HN -0.241 nan 8.280 nan 0.000 0.438 326 W N 1.858 123.166 121.300 0.013 0.000 2.551 326 W HA 0.688 5.348 4.660 0.000 0.000 0.330 326 W C 0.523 177.074 176.519 0.053 0.000 1.063 326 W CA -1.050 56.288 57.345 -0.012 0.000 1.222 326 W CB 1.385 30.794 29.460 -0.085 0.000 1.349 326 W HN 0.656 nan 8.180 nan 0.000 0.536 327 G N 0.834 109.790 108.800 0.260 0.000 2.599 327 G HA2 0.205 4.165 3.960 0.000 0.000 0.264 327 G HA3 0.205 4.165 3.960 0.000 0.000 0.264 327 G C 0.633 175.744 174.900 0.350 0.000 1.200 327 G CA -0.467 44.764 45.100 0.218 0.000 0.896 327 G HN 0.662 nan 8.290 nan 0.000 0.536 328 Q N -0.413 119.530 119.800 0.238 0.000 2.369 328 Q HA 0.286 4.626 4.340 0.000 0.000 0.206 328 Q C 1.018 177.153 176.000 0.226 0.000 0.963 328 Q CA 0.582 56.528 55.803 0.238 0.000 0.894 328 Q CB -0.124 28.691 28.738 0.128 0.000 0.965 328 Q HN 1.485 nan 8.270 nan 0.000 0.475 329 G N 0.090 108.959 108.800 0.116 0.000 2.692 329 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 329 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 329 G C -0.950 173.883 174.900 -0.110 0.000 1.243 329 G CA -0.233 44.724 45.100 -0.239 0.000 0.782 329 G HN 0.247 nan 8.290 nan 0.000 0.625 330 T N -0.379 114.134 114.554 -0.069 0.000 2.848 330 T HA 0.676 5.026 4.350 0.000 0.000 0.285 330 T C 0.443 175.163 174.700 0.034 0.000 0.995 330 T CA 0.668 62.774 62.100 0.011 0.000 0.970 330 T CB 1.280 70.185 68.868 0.061 0.000 0.976 330 T HN 1.914 nan 8.240 nan 0.000 0.441 331 S N 3.897 119.608 115.700 0.018 0.000 2.523 331 S HA 0.564 5.034 4.470 0.000 0.000 0.275 331 S C -0.453 174.184 174.600 0.061 0.000 1.281 331 S CA -0.442 57.786 58.200 0.046 0.000 1.050 331 S CB 0.121 63.328 63.200 0.012 0.000 0.937 331 S HN 0.588 nan 8.310 nan 0.000 0.492 332 V N 5.256 125.243 119.914 0.123 0.000 2.487 332 V HA 0.478 4.598 4.120 0.000 0.000 0.298 332 V C -0.073 176.094 176.094 0.121 0.000 1.028 332 V CA -0.658 61.690 62.300 0.081 0.000 0.860 332 V CB 1.973 33.797 31.823 0.001 0.000 0.991 332 V HN 0.984 nan 8.190 nan 0.000 0.427 333 T N 4.216 118.831 114.554 0.102 0.000 2.807 333 T HA 0.569 4.919 4.350 0.000 0.000 0.279 333 T C -0.434 174.366 174.700 0.166 0.000 0.993 333 T CA -0.423 61.773 62.100 0.160 0.000 0.970 333 T CB 1.693 70.670 68.868 0.181 0.000 0.950 333 T HN 0.327 nan 8.240 nan 0.000 0.441 334 V N 3.203 123.212 119.914 0.159 0.000 2.347 334 V HA 0.793 4.913 4.120 0.000 0.000 0.280 334 V C 0.030 176.197 176.094 0.123 0.000 1.021 334 V CA -0.371 61.998 62.300 0.116 0.000 0.847 334 V CB 1.086 32.956 31.823 0.077 0.000 0.990 334 V HN 0.968 nan 8.190 nan 0.000 0.444 335 S N 2.936 118.704 115.700 0.113 0.000 2.578 335 S HA 0.377 4.847 4.470 0.000 0.000 0.272 335 S C 0.470 175.039 174.600 -0.053 0.000 1.145 335 S CA 0.148 58.366 58.200 0.030 0.000 0.835 335 S CB 2.056 65.302 63.200 0.077 0.000 1.104 335 S HN 0.909 nan 8.310 nan 0.000 0.458 336 S N 1.681 117.298 115.700 -0.139 0.000 2.540 336 S HA 0.528 4.999 4.470 0.000 0.000 0.218 336 S C 0.841 175.289 174.600 -0.253 0.000 0.977 336 S CA 0.216 58.332 58.200 -0.140 0.000 0.918 336 S CB -0.106 63.033 63.200 -0.101 0.000 0.806 336 S HN 1.253 nan 8.310 nan 0.000 0.496 337 A N 1.748 124.257 122.820 -0.518 0.000 2.483 337 A HA 0.441 4.761 4.320 0.000 0.000 0.238 337 A C 0.288 177.559 177.584 -0.521 0.000 1.070 337 A CA -0.079 51.516 52.037 -0.737 0.000 0.770 337 A CB 0.088 18.172 19.000 -1.528 0.000 1.008 337 A HN 0.471 nan 8.150 nan 0.000 0.497 338 K N 0.439 120.701 120.400 -0.230 0.000 2.098 338 K HA 0.379 4.699 4.320 0.000 0.000 0.261 338 K C -0.033 176.686 176.600 0.198 0.000 0.987 338 K CA -0.149 56.137 56.287 -0.001 0.000 0.916 338 K CB 0.852 33.357 32.500 0.008 0.000 1.039 338 K HN 0.691 nan 8.250 nan 0.000 0.455 339 T N 2.529 117.253 114.554 0.284 0.000 2.871 339 T HA 0.049 4.399 4.350 0.000 0.000 0.296 339 T C -0.536 174.339 174.700 0.290 0.000 0.998 339 T CA 0.412 62.728 62.100 0.360 0.000 1.162 339 T CB 0.065 69.064 68.868 0.218 0.000 0.947 339 T HN 0.479 nan 8.240 nan 0.000 0.536 340 T N 6.707 121.478 114.554 0.361 0.000 2.937 340 T HA 0.422 4.772 4.350 0.000 0.000 0.297 340 T C -2.594 172.234 174.700 0.212 0.000 0.991 340 T CA -1.195 61.048 62.100 0.239 0.000 0.990 340 T CB 2.020 71.005 68.868 0.194 0.000 0.991 340 T HN 0.311 nan 8.240 nan 0.000 0.440 341 P HA 0.298 nan 4.420 nan 0.000 0.274 341 P C -2.735 174.545 177.300 -0.033 0.000 1.237 341 P CA -1.581 61.553 63.100 0.057 0.000 0.793 341 P CB -0.078 31.671 31.700 0.082 0.000 0.977 342 P HA 0.131 nan 4.420 nan 0.000 0.277 342 P C -0.472 176.757 177.300 -0.118 0.000 1.240 342 P CA -0.185 62.872 63.100 -0.073 0.000 0.798 342 P CB 0.608 32.197 31.700 -0.184 0.000 0.979 343 S N 0.830 116.440 115.700 -0.150 0.000 2.475 343 S HA 0.300 4.770 4.470 0.000 0.000 0.281 343 S C 0.098 174.347 174.600 -0.584 0.000 1.198 343 S CA -0.529 57.459 58.200 -0.353 0.000 1.063 343 S CB 0.375 63.367 63.200 -0.347 0.000 0.972 343 S HN 0.193 nan 8.310 nan 0.000 0.486 344 V N 5.108 124.688 119.914 -0.556 0.000 2.370 344 V HA 0.403 4.523 4.120 0.000 0.000 0.283 344 V C -1.089 174.741 176.094 -0.440 0.000 1.023 344 V CA -0.595 61.451 62.300 -0.424 0.000 0.857 344 V CB 0.256 31.940 31.823 -0.233 0.000 0.985 344 V HN 0.817 nan 8.190 nan 0.000 0.443 345 Y N 6.120 126.430 120.300 0.015 0.000 2.393 345 Y HA 0.523 5.073 4.550 0.000 0.000 0.341 345 Y C -2.198 173.724 175.900 0.037 0.000 0.988 345 Y CA -2.939 55.177 58.100 0.027 0.000 1.078 345 Y CB 2.381 40.862 38.460 0.035 0.000 1.203 345 Y HN 0.424 nan 8.280 nan 0.000 0.453 346 P HA 0.183 nan 4.420 nan 0.000 0.280 346 P C -0.955 176.438 177.300 0.154 0.000 1.244 346 P CA -0.114 63.080 63.100 0.157 0.000 0.784 346 P CB 1.381 33.166 31.700 0.142 0.000 0.913 347 L N 2.740 124.048 121.223 0.143 0.000 2.313 347 L HA 0.560 4.900 4.340 0.000 0.000 0.273 347 L C 0.608 177.496 176.870 0.031 0.000 1.028 347 L CA -0.679 54.218 54.840 0.094 0.000 0.871 347 L CB 1.070 43.189 42.059 0.099 0.000 1.242 347 L HN 0.362 nan 8.230 nan 0.000 0.434 348 A N 5.214 128.062 122.820 0.047 0.000 2.306 348 A HA 0.873 5.193 4.320 0.000 0.000 0.330 348 A C -2.258 175.348 177.584 0.038 0.000 1.146 348 A CA -1.413 50.638 52.037 0.023 0.000 0.827 348 A CB 0.447 19.562 19.000 0.193 0.000 1.178 348 A HN 0.427 nan 8.150 nan 0.000 0.490 349 P HA 0.180 nan 4.420 nan 0.000 0.268 349 P C 0.525 177.875 177.300 0.084 0.000 1.208 349 P CA 0.240 63.371 63.100 0.052 0.000 0.777 349 P CB 0.347 32.088 31.700 0.070 0.000 0.875 350 G N 1.356 110.190 108.800 0.056 0.000 2.684 350 G HA2 0.329 4.289 3.960 0.000 0.000 0.255 350 G HA3 0.329 4.289 3.960 0.000 0.000 0.255 350 G C 0.216 175.153 174.900 0.063 0.000 1.219 350 G CA -0.352 44.779 45.100 0.053 0.000 0.901 350 G HN 0.646 nan 8.290 nan 0.000 0.548 358 M N 1.399 121.010 119.600 0.018 0.000 2.664 358 M HA 0.765 5.245 4.480 0.000 0.000 0.314 358 M C -0.707 175.602 176.300 0.015 0.000 1.200 358 M CA -0.911 54.395 55.300 0.011 0.000 0.916 358 M CB 1.550 34.145 32.600 -0.008 0.000 1.717 358 M HN 0.866 nan 8.290 nan 0.000 0.470 359 V N 0.780 120.695 119.914 0.002 0.000 2.735 359 V HA 0.694 4.814 4.120 0.000 0.000 0.310 359 V C -0.910 175.117 176.094 -0.111 0.000 1.061 359 V CA -0.123 62.167 62.300 -0.017 0.000 0.913 359 V CB 2.359 34.220 31.823 0.063 0.000 1.005 359 V HN 0.951 nan 8.190 nan 0.000 0.428 360 T N 7.568 122.044 114.554 -0.131 0.000 2.797 360 T HA 0.709 5.059 4.350 0.000 0.000 0.279 360 T C -0.980 173.565 174.700 -0.258 0.000 0.991 360 T CA -0.284 61.708 62.100 -0.180 0.000 0.979 360 T CB 1.150 69.962 68.868 -0.094 0.000 0.943 360 T HN 0.421 nan 8.240 nan 0.000 0.444 361 L N 1.931 122.937 121.223 -0.362 0.000 2.279 361 L HA 0.958 5.298 4.340 0.000 0.000 0.262 361 L C 0.594 177.329 176.870 -0.225 0.000 1.019 361 L CA -0.488 54.128 54.840 -0.374 0.000 0.823 361 L CB 1.805 43.526 42.059 -0.564 0.000 1.358 361 L HN 0.856 nan 8.230 nan 0.000 0.432 362 G N -0.930 107.884 108.800 0.023 0.000 2.687 362 G HA2 0.602 4.562 3.960 0.000 0.000 0.291 362 G HA3 0.602 4.562 3.960 0.000 0.000 0.291 362 G C -2.073 173.095 174.900 0.446 0.000 1.420 362 G CA -0.330 44.932 45.100 0.269 0.000 0.796 362 G HN 0.583 nan 8.290 nan 0.000 0.485 363 c N -0.232 118.616 118.600 0.413 0.000 2.608 363 c HA 0.633 5.203 4.570 0.000 0.000 0.325 363 c C -0.658 173.540 174.090 0.180 0.000 1.147 363 c CA -0.612 55.842 56.329 0.207 0.000 1.359 363 c CB 0.715 43.212 42.510 -0.022 0.000 1.912 363 c HN 0.784 nan 8.230 nan 0.000 0.466 364 L N 5.213 126.537 121.223 0.170 0.000 2.264 364 L HA 0.745 5.085 4.340 0.000 0.000 0.289 364 L C -0.642 176.296 176.870 0.112 0.000 1.044 364 L CA 0.217 55.166 54.840 0.182 0.000 0.807 364 L CB 1.228 43.440 42.059 0.255 0.000 1.192 364 L HN 0.486 nan 8.230 nan 0.000 0.425 365 V N 5.954 125.932 119.914 0.106 0.000 2.304 365 V HA 0.473 4.593 4.120 0.000 0.000 0.278 365 V C -0.068 176.134 176.094 0.180 0.000 1.018 365 V CA -0.650 61.686 62.300 0.059 0.000 0.814 365 V CB 0.856 32.698 31.823 0.032 0.000 1.021 365 V HN 0.797 nan 8.190 nan 0.000 0.440 366 K N 2.986 123.456 120.400 0.116 0.000 2.318 366 K HA 0.671 4.991 4.320 0.000 0.000 0.249 366 K C 0.738 177.419 176.600 0.135 0.000 0.942 366 K CA 0.086 56.466 56.287 0.155 0.000 0.808 366 K CB 1.875 34.490 32.500 0.191 0.000 1.189 366 K HN 0.858 nan 8.250 nan 0.000 0.428 367 G N 2.641 111.491 108.800 0.084 0.000 2.246 367 G HA2 -0.276 3.684 3.960 0.000 0.000 0.273 367 G HA3 -0.276 3.684 3.960 0.000 0.000 0.273 367 G C -0.664 174.295 174.900 0.097 0.000 1.055 367 G CA 1.054 46.186 45.100 0.053 0.000 0.851 367 G HN 0.629 nan 8.290 nan 0.000 0.500 368 Y N -2.263 118.066 120.300 0.048 0.000 2.568 368 Y HA 0.884 5.434 4.550 0.000 0.000 0.327 368 Y C -0.323 175.733 175.900 0.259 0.000 1.163 368 Y CA -3.044 55.057 58.100 0.002 0.000 1.219 368 Y CB 1.400 39.667 38.460 -0.322 0.000 1.308 368 Y HN 0.496 nan 8.280 nan 0.000 0.503 369 F N 2.638 122.768 119.950 0.299 0.000 2.652 369 F HA 0.571 5.098 4.527 0.000 0.000 0.320 369 F C -3.173 172.887 175.800 0.433 0.000 1.115 369 F CA -1.831 56.389 58.000 0.366 0.000 1.053 369 F CB 2.183 41.312 39.000 0.215 0.000 1.297 369 F HN 0.476 nan 8.300 nan 0.000 0.471 370 P HA 0.269 nan 4.420 nan 0.000 0.304 370 P C -1.017 176.182 177.300 -0.168 0.000 1.310 370 P CA -0.308 62.231 63.100 -0.935 0.000 0.796 370 P CB 1.385 32.378 31.700 -1.178 0.000 1.297 371 E N 0.373 120.296 120.200 -0.462 0.000 2.404 371 E HA 0.200 4.550 4.350 0.000 0.000 0.261 371 E C -1.714 174.794 176.600 -0.154 0.000 1.074 371 E CA -0.677 55.544 56.400 -0.297 0.000 0.917 371 E CB -0.114 29.260 29.700 -0.542 0.000 0.965 371 E HN 0.438 nan 8.360 nan 0.000 0.433 372 P HA 0.383 nan 4.420 nan 0.000 0.295 372 P C -1.026 176.246 177.300 -0.046 0.000 1.303 372 P CA -0.609 62.460 63.100 -0.052 0.000 0.907 372 P CB 1.499 33.158 31.700 -0.069 0.000 1.322 373 V N -3.998 115.834 119.914 -0.137 0.000 2.960 373 V HA 0.793 4.913 4.120 0.000 0.000 0.315 373 V C -0.418 175.597 176.094 -0.132 0.000 1.087 373 V CA -0.586 61.589 62.300 -0.207 0.000 0.982 373 V CB 1.444 32.979 31.823 -0.481 0.000 1.039 373 V HN 0.522 nan 8.190 nan 0.000 0.437 374 T N 1.930 116.410 114.554 -0.123 0.000 2.807 374 T HA 0.682 5.032 4.350 0.000 0.000 0.279 374 T C -0.615 174.015 174.700 -0.116 0.000 0.993 374 T CA -0.345 61.699 62.100 -0.094 0.000 0.970 374 T CB 1.526 70.347 68.868 -0.078 0.000 0.950 374 T HN 0.709 nan 8.240 nan 0.000 0.441 375 V N 4.127 123.982 119.914 -0.098 0.000 2.448 375 V HA 0.753 4.873 4.120 0.000 0.000 0.295 375 V C 0.372 176.382 176.094 -0.140 0.000 1.025 375 V CA -0.767 61.444 62.300 -0.149 0.000 0.859 375 V CB 1.670 33.428 31.823 -0.107 0.000 0.988 375 V HN 1.111 nan 8.190 nan 0.000 0.431 376 T N 0.162 114.575 114.554 -0.235 0.000 2.901 376 T HA 0.721 5.071 4.350 0.000 0.000 0.293 376 T C -1.441 173.048 174.700 -0.351 0.000 1.084 376 T CA -0.754 61.257 62.100 -0.149 0.000 1.008 376 T CB 1.854 70.680 68.868 -0.070 0.000 1.170 376 T HN 0.444 nan 8.240 nan 0.000 0.509 377 W N 0.886 122.170 121.300 -0.028 0.000 2.532 377 W HA 0.550 5.210 4.660 0.000 0.000 0.321 377 W C -0.029 176.482 176.519 -0.014 0.000 1.037 377 W CA -0.339 56.992 57.345 -0.023 0.000 1.220 377 W CB 0.973 30.413 29.460 -0.034 0.000 1.361 377 W HN 0.819 nan 8.180 nan 0.000 0.468 378 N N 1.968 120.775 118.700 0.178 0.000 2.714 378 N HA -0.243 4.497 4.740 0.000 0.000 0.252 378 N C 0.213 175.761 175.510 0.063 0.000 1.014 378 N CA 1.634 54.754 53.050 0.116 0.000 0.735 378 N CB -1.584 36.986 38.487 0.139 0.000 0.924 378 N HN 0.510 nan 8.380 nan 0.000 0.540 379 S N -2.870 112.843 115.700 0.021 0.000 3.533 379 S HA -0.153 4.317 4.470 0.000 0.000 0.347 379 S C 1.406 176.016 174.600 0.015 0.000 1.101 379 S CA 1.808 60.009 58.200 0.001 0.000 1.009 379 S CB -1.549 61.653 63.200 0.002 0.000 0.916 379 S HN 1.631 nan 8.310 nan 0.000 0.496 380 G N -0.875 107.949 108.800 0.039 0.000 2.213 380 G HA2 -0.317 3.643 3.960 0.000 0.000 0.236 380 G HA3 -0.317 3.643 3.960 0.000 0.000 0.236 380 G C 0.854 175.784 174.900 0.051 0.000 0.991 380 G CA 0.629 45.755 45.100 0.044 0.000 0.629 380 G HN 0.799 nan 8.290 nan 0.000 0.517 381 S N -0.282 115.452 115.700 0.057 0.000 2.399 381 S HA 0.159 4.629 4.470 0.000 0.000 0.231 381 S C 1.091 175.722 174.600 0.050 0.000 1.022 381 S CA 0.705 58.934 58.200 0.048 0.000 0.983 381 S CB -0.029 63.202 63.200 0.051 0.000 0.803 381 S HN 0.479 nan 8.310 nan 0.000 0.480 382 L N 1.612 122.884 121.223 0.083 0.000 2.272 382 L HA 0.335 4.675 4.340 0.000 0.000 0.289 382 L C 0.752 177.654 176.870 0.053 0.000 1.032 382 L CA -0.276 54.599 54.840 0.059 0.000 0.810 382 L CB 1.551 43.658 42.059 0.081 0.000 1.205 382 L HN 0.211 nan 8.230 nan 0.000 0.422 383 S N -1.829 113.868 115.700 -0.006 0.000 2.590 383 S HA -0.075 4.395 4.470 0.000 0.000 0.281 383 S C 1.521 176.074 174.600 -0.079 0.000 1.068 383 S CA 0.268 58.455 58.200 -0.022 0.000 1.193 383 S CB 0.044 63.242 63.200 -0.004 0.000 1.040 383 S HN 0.551 nan 8.310 nan 0.000 0.544 384 S N 2.075 117.727 115.700 -0.079 0.000 2.399 384 S HA 0.154 4.624 4.470 0.000 0.000 0.231 384 S C 1.633 176.138 174.600 -0.158 0.000 1.022 384 S CA 1.116 59.258 58.200 -0.097 0.000 0.983 384 S CB -0.963 62.197 63.200 -0.067 0.000 0.803 384 S HN 0.798 nan 8.310 nan 0.000 0.480 385 G N 0.835 109.519 108.800 -0.193 0.000 3.605 385 G HA2 0.498 4.458 3.960 0.000 0.000 0.277 385 G HA3 0.498 4.458 3.960 0.000 0.000 0.277 385 G C -0.216 174.442 174.900 -0.403 0.000 1.093 385 G CA -0.310 44.630 45.100 -0.265 0.000 0.821 385 G HN 0.367 nan 8.290 nan 0.000 0.532 386 V N 1.566 121.242 119.914 -0.396 0.000 2.509 386 V HA 0.397 4.517 4.120 0.000 0.000 0.284 386 V C -0.529 175.266 176.094 -0.498 0.000 1.047 386 V CA -0.689 61.381 62.300 -0.383 0.000 0.952 386 V CB 1.315 33.047 31.823 -0.153 0.000 0.988 386 V HN 0.324 nan 8.190 nan 0.000 0.469 387 H N 2.070 121.060 119.070 -0.133 0.000 2.823 387 H HA 0.423 4.979 4.556 0.000 0.000 0.332 387 H C -0.553 174.596 175.328 -0.299 0.000 0.980 387 H CA -0.392 55.491 56.048 -0.276 0.000 1.286 387 H CB 2.027 31.576 29.762 -0.356 0.000 1.541 387 H HN 0.548 nan 8.280 nan 0.000 0.521 388 T N 4.839 119.278 114.554 -0.191 0.000 2.770 388 T HA 0.348 4.698 4.350 0.000 0.000 0.283 388 T C 0.145 174.715 174.700 -0.218 0.000 0.988 388 T CA -0.503 61.556 62.100 -0.069 0.000 0.957 388 T CB 0.339 69.235 68.868 0.047 0.000 0.930 388 T HN 0.167 nan 8.240 nan 0.000 0.443 389 F N 3.411 123.434 119.950 0.123 0.000 2.375 389 F HA 0.430 4.957 4.527 0.000 0.000 0.333 389 F C -1.681 174.175 175.800 0.093 0.000 1.104 389 F CA -2.380 55.678 58.000 0.097 0.000 1.149 389 F CB 0.150 39.202 39.000 0.086 0.000 1.190 389 F HN 0.333 nan 8.300 nan 0.000 0.533 390 P HA 0.153 nan 4.420 nan 0.000 0.269 390 P C -0.909 176.515 177.300 0.206 0.000 1.215 390 P CA -0.250 62.954 63.100 0.174 0.000 0.780 390 P CB 0.480 32.267 31.700 0.144 0.000 0.898 391 A N 2.035 124.971 122.820 0.193 0.000 2.332 391 A HA 0.523 4.843 4.320 0.000 0.000 0.258 391 A C -0.054 177.662 177.584 0.220 0.000 1.087 391 A CA -0.236 51.939 52.037 0.229 0.000 0.802 391 A CB 0.108 19.264 19.000 0.259 0.000 1.042 391 A HN 0.456 nan 8.150 nan 0.000 0.489 392 V N -0.119 119.906 119.914 0.184 0.000 2.735 392 V HA 0.689 4.809 4.120 0.000 0.000 0.310 392 V C -0.616 175.495 176.094 0.028 0.000 1.061 392 V CA -0.992 61.377 62.300 0.114 0.000 0.913 392 V CB 1.412 33.272 31.823 0.062 0.000 1.005 392 V HN 0.848 nan 8.190 nan 0.000 0.428 393 L N 4.233 125.413 121.223 -0.072 0.000 2.283 393 L HA 0.446 4.786 4.340 0.000 0.000 0.287 393 L C 1.004 177.760 176.870 -0.189 0.000 1.073 393 L CA 0.797 55.446 54.840 -0.319 0.000 0.822 393 L CB 0.676 42.515 42.059 -0.367 0.000 1.186 393 L HN 0.929 nan 8.230 nan 0.000 0.436 394 Q N 1.688 121.377 119.800 -0.185 0.000 1.868 394 Q HA 0.097 4.437 4.340 0.000 0.000 0.233 394 Q C 0.093 176.025 176.000 -0.114 0.000 0.967 394 Q CA 0.773 56.509 55.803 -0.112 0.000 0.863 394 Q CB -0.003 28.687 28.738 -0.080 0.000 0.907 394 Q HN 0.646 nan 8.270 nan 0.000 0.442 395 S N 0.392 116.022 115.700 -0.116 0.000 2.078 395 S HA 0.173 4.643 4.470 0.000 0.000 0.168 395 S C -1.165 173.356 174.600 -0.132 0.000 1.542 395 S CA -0.154 57.985 58.200 -0.102 0.000 1.223 395 S CB -0.360 62.798 63.200 -0.070 0.000 1.152 395 S HN 0.354 nan 8.310 nan 0.000 0.452 396 D N 0.382 120.678 120.400 -0.173 0.000 2.911 396 D HA -0.142 4.498 4.640 0.000 0.000 0.199 396 D C -0.460 175.705 176.300 -0.224 0.000 1.041 396 D CA 1.284 55.157 54.000 -0.211 0.000 1.013 396 D CB -1.049 39.625 40.800 -0.210 0.000 1.093 396 D HN 0.506 nan 8.370 nan 0.000 0.431 397 L N -0.082 121.008 121.223 -0.221 0.000 2.354 397 L HA 0.502 4.842 4.340 0.000 0.000 0.269 397 L C -0.032 176.622 176.870 -0.361 0.000 1.005 397 L CA -1.054 53.682 54.840 -0.174 0.000 0.819 397 L CB 1.381 43.397 42.059 -0.072 0.000 1.311 397 L HN -0.192 nan 8.230 nan 0.000 0.423 398 Y N 0.030 120.115 120.300 -0.358 0.000 2.335 398 Y HA 0.513 5.063 4.550 0.000 0.000 0.323 398 Y C 0.362 175.905 175.900 -0.594 0.000 1.224 398 Y CA -0.292 57.470 58.100 -0.562 0.000 1.241 398 Y CB 1.876 39.774 38.460 -0.937 0.000 1.235 398 Y HN 0.389 nan 8.280 nan 0.000 0.492 399 T N 4.199 118.705 114.554 -0.080 0.000 2.952 399 T HA 0.661 5.011 4.350 0.000 0.000 0.305 399 T C -1.463 173.349 174.700 0.187 0.000 1.064 399 T CA -0.717 61.433 62.100 0.083 0.000 1.008 399 T CB 1.213 70.122 68.868 0.068 0.000 1.078 399 T HN 0.487 nan 8.240 nan 0.000 0.459 400 L N -0.410 120.972 121.223 0.264 0.000 2.491 400 L HA 1.032 5.372 4.340 0.000 0.000 0.254 400 L C -0.705 176.300 176.870 0.225 0.000 1.048 400 L CA -0.736 54.253 54.840 0.248 0.000 0.855 400 L CB 1.695 43.923 42.059 0.282 0.000 1.466 400 L HN 0.514 nan 8.230 nan 0.000 0.409 401 S N -0.392 115.465 115.700 0.262 0.000 2.599 401 S HA 0.869 5.339 4.470 0.000 0.000 0.287 401 S C -1.255 173.600 174.600 0.425 0.000 1.105 401 S CA -0.510 57.855 58.200 0.275 0.000 0.899 401 S CB 1.775 65.085 63.200 0.183 0.000 1.100 401 S HN 0.940 nan 8.310 nan 0.000 0.482 402 S N 1.296 117.245 115.700 0.414 0.000 2.575 402 S HA 0.719 5.189 4.470 0.000 0.000 0.278 402 S C -0.927 173.984 174.600 0.518 0.000 1.139 402 S CA -0.529 57.962 58.200 0.486 0.000 0.954 402 S CB 1.061 64.554 63.200 0.487 0.000 1.054 402 S HN 0.823 nan 8.310 nan 0.000 0.483 403 S N 2.745 118.652 115.700 0.346 0.000 2.607 403 S HA 0.882 5.352 4.470 0.000 0.000 0.303 403 S C -0.947 173.449 174.600 -0.341 0.000 1.086 403 S CA -0.728 57.514 58.200 0.071 0.000 0.995 403 S CB 1.637 64.940 63.200 0.172 0.000 1.084 403 S HN 1.122 nan 8.310 nan 0.000 0.507 404 V N 1.400 120.911 119.914 -0.670 0.000 2.808 404 V HA 0.693 4.814 4.120 0.000 0.000 0.308 404 V C -1.135 174.662 176.094 -0.495 0.000 1.099 404 V CA -0.128 61.692 62.300 -0.800 0.000 0.920 404 V CB 2.211 33.146 31.823 -1.480 0.000 1.014 404 V HN 1.138 nan 8.190 nan 0.000 0.425 405 T N 6.270 120.624 114.554 -0.334 0.000 2.779 405 T HA 0.713 5.063 4.350 0.000 0.000 0.280 405 T C -0.503 174.092 174.700 -0.175 0.000 0.987 405 T CA -0.253 61.721 62.100 -0.210 0.000 0.966 405 T CB 1.264 70.060 68.868 -0.120 0.000 0.933 405 T HN 1.149 nan 8.240 nan 0.000 0.442 406 V N 1.667 121.501 119.914 -0.133 0.000 3.130 406 V HA 0.817 4.937 4.120 0.000 0.000 0.310 406 V C -3.161 172.924 176.094 -0.015 0.000 1.158 406 V CA -3.380 58.876 62.300 -0.073 0.000 1.029 406 V CB 1.818 33.606 31.823 -0.059 0.000 1.057 406 V HN 0.449 nan 8.190 nan 0.000 0.436 407 P HA 0.305 nan 4.420 nan 0.000 0.271 407 P C 0.768 178.109 177.300 0.067 0.000 1.216 407 P CA 0.213 63.330 63.100 0.029 0.000 0.776 407 P CB 1.027 32.741 31.700 0.023 0.000 0.881 408 S N 1.384 117.126 115.700 0.070 0.000 2.402 408 S HA -0.170 4.300 4.470 0.000 0.000 0.233 408 S C 1.827 176.479 174.600 0.086 0.000 1.030 408 S CA 1.925 60.185 58.200 0.100 0.000 1.003 408 S CB -0.831 62.412 63.200 0.072 0.000 0.813 408 S HN 0.689 nan 8.310 nan 0.000 0.477 409 S N 1.240 116.974 115.700 0.057 0.000 2.474 409 S HA -0.099 4.371 4.470 0.000 0.000 0.235 409 S C 1.757 176.387 174.600 0.050 0.000 0.997 409 S CA 1.365 59.589 58.200 0.040 0.000 0.949 409 S CB -0.734 62.483 63.200 0.028 0.000 0.766 409 S HN 0.707 nan 8.310 nan 0.000 0.517 410 T N -4.424 110.180 114.554 0.084 0.000 3.014 410 T HA 0.251 4.601 4.350 0.000 0.000 0.250 410 T C -0.210 174.599 174.700 0.182 0.000 1.060 410 T CA -0.511 61.652 62.100 0.105 0.000 1.040 410 T CB -0.292 68.635 68.868 0.099 0.000 0.971 410 T HN 0.580 nan 8.240 nan 0.000 0.497 411 W N 2.257 123.561 121.300 0.005 0.000 3.129 411 W HA 0.529 5.189 4.660 0.000 0.000 0.333 411 W C -2.495 174.031 176.519 0.011 0.000 1.141 411 W CA -2.116 55.236 57.345 0.012 0.000 1.224 411 W CB 2.069 31.536 29.460 0.012 0.000 1.393 411 W HN -0.245 nan 8.180 nan 0.000 0.499 412 P HA -0.044 nan 4.420 nan 0.000 0.253 412 P C 1.130 178.120 177.300 -0.518 0.000 1.260 412 P CA 1.035 63.317 63.100 -1.363 0.000 0.800 412 P CB 0.207 30.967 31.700 -1.567 0.000 1.162 413 S N -0.857 114.688 115.700 -0.259 0.000 2.383 413 S HA -0.110 4.360 4.470 0.000 0.000 0.229 413 S C 0.858 175.413 174.600 -0.074 0.000 1.030 413 S CA 0.732 58.853 58.200 -0.132 0.000 1.002 413 S CB -0.527 62.633 63.200 -0.067 0.000 0.829 413 S HN 0.277 nan 8.310 nan 0.000 0.467 414 E N 0.370 120.556 120.200 -0.023 0.000 2.281 414 E HA 0.414 4.764 4.350 0.000 0.000 0.262 414 E C -0.981 175.685 176.600 0.110 0.000 0.933 414 E CA -0.734 55.690 56.400 0.040 0.000 0.809 414 E CB 1.620 31.358 29.700 0.063 0.000 1.242 414 E HN 0.077 nan 8.360 nan 0.000 0.418 415 T N 0.911 115.540 114.554 0.126 0.000 2.919 415 T HA 0.257 4.607 4.350 0.000 0.000 0.302 415 T C -0.284 174.568 174.700 0.254 0.000 1.031 415 T CA -0.282 61.931 62.100 0.188 0.000 1.127 415 T CB 0.539 69.481 68.868 0.123 0.000 0.952 415 T HN 0.080 nan 8.240 nan 0.000 0.540 416 V N 3.391 123.507 119.914 0.336 0.000 2.525 416 V HA 0.513 4.633 4.120 0.000 0.000 0.299 416 V C -0.168 176.101 176.094 0.292 0.000 1.034 416 V CA -0.728 61.755 62.300 0.305 0.000 0.863 416 V CB 2.264 34.231 31.823 0.239 0.000 0.999 416 V HN 1.021 nan 8.190 nan 0.000 0.423 417 T N 3.426 118.132 114.554 0.254 0.000 2.881 417 T HA 0.415 4.766 4.350 0.000 0.000 0.290 417 T C -0.325 174.320 174.700 -0.092 0.000 1.000 417 T CA -0.458 61.706 62.100 0.107 0.000 0.978 417 T CB 1.355 70.253 68.868 0.050 0.000 0.997 417 T HN 0.962 nan 8.240 nan 0.000 0.443 418 c N 2.921 121.275 118.600 -0.410 0.000 2.365 418 c HA 0.783 5.353 4.570 0.000 0.000 0.351 418 c C -0.169 173.629 174.090 -0.487 0.000 1.240 418 c CA -1.077 54.694 56.329 -0.929 0.000 2.062 418 c CB -0.807 40.776 42.510 -1.544 0.000 2.387 418 c HN 0.913 nan 8.230 nan 0.000 0.537 419 N N 1.678 120.115 118.700 -0.438 0.000 2.417 419 N HA 0.605 5.345 4.740 0.000 0.000 0.274 419 N C -1.288 174.069 175.510 -0.254 0.000 0.987 419 N CA -0.570 52.324 53.050 -0.261 0.000 0.912 419 N CB 1.917 40.300 38.487 -0.173 0.000 1.177 419 N HN 0.622 nan 8.380 nan 0.000 0.490 420 V N 1.207 120.996 119.914 -0.208 0.000 2.378 420 V HA 0.764 4.884 4.120 0.000 0.000 0.288 420 V C -0.262 175.747 176.094 -0.142 0.000 1.016 420 V CA -0.764 61.422 62.300 -0.190 0.000 0.840 420 V CB 1.022 32.720 31.823 -0.207 0.000 0.994 420 V HN 0.827 nan 8.190 nan 0.000 0.431 421 A N 3.318 126.065 122.820 -0.123 0.000 2.337 421 A HA 0.744 5.064 4.320 0.000 0.000 0.329 421 A C -0.508 177.043 177.584 -0.055 0.000 1.146 421 A CA -0.494 51.493 52.037 -0.082 0.000 0.800 421 A CB 0.837 19.790 19.000 -0.079 0.000 1.220 421 A HN 0.980 nan 8.150 nan 0.000 0.472 422 H N 3.868 122.843 119.070 -0.159 0.000 2.761 422 H HA 0.266 4.822 4.556 0.000 0.000 0.263 422 H C -2.341 172.921 175.328 -0.110 0.000 1.292 422 H CA -1.786 54.157 56.048 -0.175 0.000 1.540 422 H CB 1.573 31.220 29.762 -0.193 0.000 1.569 422 H HN 0.381 nan 8.280 nan 0.000 0.510 423 P HA -0.233 nan 4.420 nan 0.000 0.217 423 P C 1.458 178.574 177.300 -0.306 0.000 1.158 423 P CA 2.353 65.315 63.100 -0.230 0.000 0.887 423 P CB 0.159 31.750 31.700 -0.181 0.000 0.792 424 A N -1.324 121.188 122.820 -0.514 0.000 1.978 424 A HA -0.182 4.138 4.320 0.000 0.000 0.220 424 A C 2.324 179.740 177.584 -0.279 0.000 1.170 424 A CA 2.202 54.000 52.037 -0.399 0.000 0.636 424 A CB -1.353 17.384 19.000 -0.438 0.000 0.810 424 A HN 0.177 nan 8.150 nan 0.000 0.448 425 S N -1.245 114.254 115.700 -0.335 0.000 2.535 425 S HA 0.198 4.668 4.470 0.000 0.000 0.214 425 S C 0.723 175.303 174.600 -0.033 0.000 0.980 425 S CA 0.722 58.901 58.200 -0.034 0.000 0.907 425 S CB -0.039 63.296 63.200 0.225 0.000 0.790 425 S HN 0.648 nan 8.310 nan 0.000 0.510 426 S N 1.592 117.241 115.700 -0.085 0.000 3.561 426 S HA -0.145 4.325 4.470 0.000 0.000 0.318 426 S C 0.307 174.890 174.600 -0.029 0.000 1.181 426 S CA 1.051 59.217 58.200 -0.055 0.000 0.916 426 S CB -2.149 61.028 63.200 -0.038 0.000 0.966 426 S HN 0.840 nan 8.310 nan 0.000 0.550 427 T N -1.015 113.531 114.554 -0.013 0.000 2.929 427 T HA 0.741 5.091 4.350 0.000 0.000 0.284 427 T C -0.718 173.970 174.700 -0.020 0.000 1.014 427 T CA -0.751 61.348 62.100 -0.001 0.000 1.051 427 T CB 1.981 70.867 68.868 0.030 0.000 1.028 427 T HN 0.243 nan 8.240 nan 0.000 0.485 428 K N 1.426 121.806 120.400 -0.033 0.000 2.615 428 K HA 0.561 4.881 4.320 0.000 0.000 0.249 428 K C -1.172 175.394 176.600 -0.057 0.000 0.977 428 K CA -0.878 55.379 56.287 -0.052 0.000 0.833 428 K CB 2.320 34.790 32.500 -0.049 0.000 1.208 428 K HN 0.738 nan 8.250 nan 0.000 0.443 429 V N -1.305 118.562 119.914 -0.078 0.000 2.914 429 V HA 0.634 4.754 4.120 0.000 0.000 0.314 429 V C -1.033 175.002 176.094 -0.098 0.000 1.084 429 V CA -0.769 61.484 62.300 -0.078 0.000 0.963 429 V CB 2.270 34.043 31.823 -0.083 0.000 1.025 429 V HN 0.583 nan 8.190 nan 0.000 0.432 430 D N 1.976 122.329 120.400 -0.079 0.000 2.350 430 D HA 0.596 5.236 4.640 0.000 0.000 0.245 430 D C -1.060 175.199 176.300 -0.068 0.000 1.036 430 D CA -0.429 53.519 54.000 -0.086 0.000 0.848 430 D CB 2.638 43.405 40.800 -0.055 0.000 1.307 430 D HN 0.646 nan 8.370 nan 0.000 0.469 431 K N 1.410 121.760 120.400 -0.083 0.000 2.545 431 K HA 0.194 4.514 4.320 0.000 0.000 0.252 431 K C -0.772 175.832 176.600 0.006 0.000 0.948 431 K CA -0.692 55.575 56.287 -0.034 0.000 0.827 431 K CB 1.476 33.949 32.500 -0.045 0.000 1.128 431 K HN 0.152 nan 8.250 nan 0.000 0.429 432 K N 5.161 125.595 120.400 0.058 0.000 2.298 432 K HA 0.230 4.550 4.320 0.000 0.000 0.280 432 K C -0.346 176.357 176.600 0.172 0.000 1.032 432 K CA -0.519 55.838 56.287 0.117 0.000 0.958 432 K CB 0.518 33.085 32.500 0.112 0.000 0.978 432 K HN 0.510 nan 8.250 nan 0.000 0.472 433 I N 5.257 125.978 120.570 0.252 0.000 2.325 433 I HA 0.169 4.339 4.170 0.000 0.000 0.291 433 I C -0.072 176.344 176.117 0.497 0.000 1.019 433 I CA -0.524 60.951 61.300 0.293 0.000 1.302 433 I CB 0.824 38.918 38.000 0.157 0.000 1.401 433 I HN 0.308 nan 8.210 nan 0.000 0.485 434 V N 8.470 128.621 119.914 0.395 0.000 2.680 434 V HA 0.422 4.542 4.120 0.000 0.000 0.309 434 V C -2.108 174.207 176.094 0.368 0.000 1.052 434 V CA -1.827 60.683 62.300 0.349 0.000 0.908 434 V CB 2.204 34.135 31.823 0.180 0.000 1.001 434 V HN 0.581 nan 8.190 nan 0.000 0.431 435 P HA 0.117 nan 4.420 nan 0.000 0.266 435 P C -0.433 176.957 177.300 0.150 0.000 1.193 435 P CA -0.028 63.189 63.100 0.195 0.000 0.770 435 P CB 0.304 31.991 31.700 -0.022 0.000 0.836 436 R N 1.802 122.389 120.500 0.145 0.000 2.484 436 R HA 0.003 4.343 4.340 0.000 0.000 0.293 436 R C 0.365 176.702 176.300 0.062 0.000 1.023 436 R CA -0.120 56.038 56.100 0.097 0.000 1.037 436 R CB -0.183 30.168 30.300 0.084 0.000 0.951 436 R HN 0.435 nan 8.270 nan 0.000 0.418 437 D N 2.843 123.274 120.400 0.053 0.000 2.817 437 D HA -0.032 4.608 4.640 0.000 0.000 0.226 437 D C -0.649 175.668 176.300 0.028 0.000 1.080 437 D CA -0.003 54.018 54.000 0.036 0.000 1.114 437 D CB -0.365 40.456 40.800 0.035 0.000 1.159 437 D HN 0.337 nan 8.370 nan 0.000 0.449 438 C N 1.178 120.495 119.300 0.028 0.000 2.435 438 C HA 0.671 5.131 4.460 0.000 0.000 0.375 438 C C 1.501 176.500 174.990 0.016 0.000 1.281 438 C CA -0.687 58.344 59.018 0.022 0.000 1.963 438 C CB 0.292 28.047 27.740 0.025 0.000 2.490 438 C HN 0.578 nan 8.230 nan 0.000 0.557 439 G N 0.000 108.808 108.800 0.013 0.000 5.446 439 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 439 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 439 G CA 0.000 45.106 45.100 0.010 0.000 0.502 439 G HN 0.000 nan 8.290 nan 0.000 0.925