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 1nb8_1_B DATA FIRST_RESID 208 DATA SEQUENCE KKHTGYVGLK NQGATCYXNS LLQTLFFTNQ LRKAVYXXPT EGDDSSKSVP DATA SEQUENCE LALQRVFYEL QHSDKPVGTK KLTKSFGWET LDSFXQHDVQ ELCRVLLDNV DATA SEQUENCE ENKXKGTCVE GTIPKLFRGK XVSYIQCKEV DYRSDRREDY YDIQLSIKGK DATA SEQUENCE KNIFESFVDY VAVEQLDGDN KYDAGEHGLQ EAEKGVKFLT LPPVLHLQLX DATA SEQUENCE RFXXXXXXXX XIKINDRFEF PEQLPLDEFL QKTDPKDPAN YILHAVLVHS DATA SEQUENCE GDNHGGHYVV YLNPKGDGKW CKFDDDVVSR CTKEEAIEHN YGGHXXXXXX DATA SEQUENCE XHCTNAYXLV YIRESKLSEV LQAVTDHDIP QQLVERLQEE KRIEAQKR 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 208 K HA 0.000 nan 4.320 nan 0.000 0.191 208 K C 0.000 176.607 176.600 0.012 0.000 0.988 208 K CA 0.000 56.306 56.287 0.032 0.000 0.838 208 K CB 0.000 32.512 32.500 0.021 0.000 1.064 209 K N 0.724 121.132 120.400 0.013 0.000 2.579 209 K HA 0.368 4.687 4.320 -0.001 0.000 0.250 209 K C -0.284 176.317 176.600 0.002 0.000 0.952 209 K CA -0.775 55.490 56.287 -0.036 0.000 0.857 209 K CB 0.677 33.159 32.500 -0.030 0.000 1.123 209 K HN 0.116 nan 8.250 nan 0.000 0.433 210 H N -0.034 119.011 119.070 -0.042 0.000 3.398 210 H HA 0.103 4.659 4.556 -0.001 0.000 0.260 210 H C 0.862 176.144 175.328 -0.077 0.000 1.189 210 H CA 0.333 56.352 56.048 -0.050 0.000 1.145 210 H CB 0.966 30.708 29.762 -0.033 0.000 1.599 210 H HN 0.639 nan 8.280 nan 0.000 0.615 211 T N -2.577 111.759 114.554 -0.364 0.000 2.990 211 T HA 0.298 4.647 4.350 -0.001 0.000 0.249 211 T C 1.836 176.250 174.700 -0.477 0.000 1.039 211 T CA 0.738 62.639 62.100 -0.331 0.000 1.036 211 T CB -0.363 68.302 68.868 -0.338 0.000 0.994 211 T HN 0.828 nan 8.240 nan 0.000 0.489 212 G N 0.440 109.020 108.800 -0.367 0.000 2.143 212 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.249 212 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.249 212 G C -0.141 174.533 174.900 -0.375 0.000 0.981 212 G CA 0.373 45.237 45.100 -0.394 0.000 0.665 212 G HN 0.678 nan 8.290 nan 0.000 0.528 213 Y N -1.674 118.678 120.300 0.088 0.000 2.499 213 Y HA 0.671 5.221 4.550 -0.002 0.000 0.347 213 Y C 0.287 176.276 175.900 0.148 0.000 0.987 213 Y CA -1.338 56.899 58.100 0.228 0.000 1.044 213 Y CB 2.379 41.108 38.460 0.449 0.000 1.245 213 Y HN 0.159 nan 8.280 nan 0.000 0.461 214 V N 1.681 121.789 119.914 0.324 0.000 2.834 214 V HA 0.800 4.919 4.120 -0.001 0.000 0.313 214 V C 0.204 176.416 176.094 0.196 0.000 1.060 214 V CA -0.242 62.161 62.300 0.172 0.000 0.989 214 V CB 1.541 33.412 31.823 0.080 0.000 1.041 214 V HN 0.920 nan 8.190 nan 0.000 0.459 215 G N 3.778 112.660 108.800 0.137 0.000 2.532 215 G HA2 0.608 4.567 3.960 -0.001 0.000 0.291 215 G HA3 0.608 4.567 3.960 -0.001 0.000 0.291 215 G C -1.179 173.766 174.900 0.074 0.000 1.349 215 G CA -0.728 44.460 45.100 0.146 0.000 1.038 215 G HN 0.709 nan 8.290 nan 0.000 0.518 216 L N -0.160 121.103 121.223 0.067 0.000 2.386 216 L HA 0.385 4.724 4.340 -0.001 0.000 0.271 216 L C 0.033 176.918 176.870 0.025 0.000 0.993 216 L CA -0.828 54.028 54.840 0.025 0.000 0.819 216 L CB 2.449 44.513 42.059 0.008 0.000 1.294 216 L HN 0.432 nan 8.230 nan 0.000 0.414 217 K N 1.755 122.161 120.400 0.010 0.000 2.355 217 K HA 0.075 4.394 4.320 -0.001 0.000 0.270 217 K C -0.167 176.430 176.600 -0.005 0.000 1.003 217 K CA -0.345 55.947 56.287 0.007 0.000 0.957 217 K CB 0.396 32.897 32.500 0.001 0.000 0.939 217 K HN 0.372 nan 8.250 nan 0.000 0.482 218 N N 2.554 121.256 118.700 0.003 0.000 2.414 218 N HA 0.013 4.752 4.740 -0.001 0.000 0.256 218 N C -0.789 174.709 175.510 -0.020 0.000 1.029 218 N CA 0.137 53.183 53.050 -0.007 0.000 0.948 218 N CB 0.856 39.356 38.487 0.021 0.000 1.102 218 N HN 0.478 nan 8.380 nan 0.000 0.496 219 Q N 2.119 121.892 119.800 -0.045 0.000 2.106 219 Q HA 0.378 4.717 4.340 -0.001 0.000 0.273 219 Q C 0.022 175.993 176.000 -0.048 0.000 0.853 219 Q CA -0.678 55.102 55.803 -0.039 0.000 1.118 219 Q CB 0.938 29.654 28.738 -0.038 0.000 1.240 219 Q HN 0.845 nan 8.270 nan 0.000 0.445 220 G N 0.633 109.401 108.800 -0.054 0.000 2.325 220 G HA2 0.160 4.119 3.960 -0.001 0.000 0.285 220 G HA3 0.160 4.119 3.960 -0.001 0.000 0.285 220 G C -1.397 173.450 174.900 -0.088 0.000 1.303 220 G CA -0.483 44.587 45.100 -0.051 0.000 0.970 220 G HN 0.087 nan 8.290 nan 0.000 0.490 221 A N 0.411 123.187 122.820 -0.073 0.000 3.135 221 A HA 0.555 4.874 4.320 -0.001 0.000 0.253 221 A C 1.609 179.030 177.584 -0.272 0.000 1.638 221 A CA 1.243 53.219 52.037 -0.102 0.000 1.295 221 A CB -1.082 17.911 19.000 -0.011 0.000 1.106 221 A HN 1.953 nan 8.150 nan 0.000 0.648 222 T N -3.668 110.578 114.554 -0.513 0.000 3.160 222 T HA 0.031 4.380 4.350 -0.001 0.000 0.257 222 T C 1.313 175.385 174.700 -1.048 0.000 1.147 222 T CA 0.538 61.953 62.100 -1.142 0.000 1.064 222 T CB -1.311 66.930 68.868 -1.046 0.000 0.949 222 T HN 0.775 nan 8.240 nan 0.000 0.526 223 C N 0.431 119.244 119.300 -0.812 0.000 5.873 223 C HA -0.262 4.197 4.460 -0.001 0.000 0.327 223 C C 1.040 175.176 174.990 -1.423 0.000 2.428 223 C CA 0.771 58.988 59.018 -1.335 0.000 2.193 223 C CB -2.092 24.816 27.740 -1.387 0.000 3.236 223 C HN 0.839 nan 8.230 nan 0.000 0.269 227 S N 1.591 117.338 115.700 0.077 0.000 2.368 227 S HA 0.107 4.576 4.470 -0.001 0.000 0.224 227 S C 1.840 176.483 174.600 0.071 0.000 1.029 227 S CA 0.592 58.853 58.200 0.102 0.000 0.988 227 S CB 0.020 63.351 63.200 0.218 0.000 0.838 227 S HN 0.224 nan 8.310 nan 0.000 0.462 228 L N 0.724 122.012 121.223 0.110 0.000 2.056 228 L HA -0.063 4.276 4.340 -0.001 0.000 0.207 228 L C 2.079 178.991 176.870 0.070 0.000 1.078 228 L CA 1.047 55.933 54.840 0.077 0.000 0.749 228 L CB -0.356 41.764 42.059 0.103 0.000 0.901 228 L HN 0.296 nan 8.230 nan 0.000 0.433 229 L N -0.262 121.003 121.223 0.071 0.000 2.012 229 L HA -0.254 4.085 4.340 -0.001 0.000 0.210 229 L C 2.751 179.665 176.870 0.073 0.000 1.073 229 L CA 1.692 56.589 54.840 0.096 0.000 0.748 229 L CB -1.003 41.091 42.059 0.058 0.000 0.891 229 L HN 0.304 nan 8.230 nan 0.000 0.431 230 Q N -1.064 118.716 119.800 -0.034 0.000 2.084 230 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 230 Q C 2.127 178.083 176.000 -0.074 0.000 0.978 230 Q CA 2.039 57.748 55.803 -0.158 0.000 0.844 230 Q CB -0.738 27.803 28.738 -0.330 0.000 0.898 230 Q HN 0.514 nan 8.270 nan 0.000 0.426 231 T N 1.973 116.519 114.554 -0.013 0.000 2.684 231 T HA -0.105 4.244 4.350 -0.001 0.000 0.267 231 T C 2.071 176.840 174.700 0.115 0.000 1.036 231 T CA 1.036 63.163 62.100 0.045 0.000 1.148 231 T CB -0.237 68.653 68.868 0.036 0.000 0.863 231 T HN 0.183 nan 8.240 nan 0.000 0.436 232 L N -0.241 121.063 121.223 0.134 0.000 2.156 232 L HA 0.086 4.425 4.340 -0.001 0.000 0.208 232 L C 2.252 179.103 176.870 -0.031 0.000 1.095 232 L CA 0.993 55.945 54.840 0.186 0.000 0.770 232 L CB -0.550 41.685 42.059 0.295 0.000 0.914 232 L HN 0.232 nan 8.230 nan 0.000 0.439 233 F N 0.371 120.101 119.950 -0.366 0.000 2.171 233 F HA -0.200 4.326 4.527 -0.002 0.000 0.300 233 F C 1.749 177.108 175.800 -0.735 0.000 1.090 233 F CA 1.379 58.801 58.000 -0.964 0.000 1.293 233 F CB -0.085 38.390 39.000 -0.875 0.000 1.013 233 F HN -0.108 nan 8.300 nan 0.000 0.486 234 F N 0.093 119.773 119.950 -0.449 0.000 2.731 234 F HA 0.088 4.615 4.527 -0.001 0.000 0.304 234 F C 0.720 176.407 175.800 -0.188 0.000 1.133 234 F CA -0.106 57.636 58.000 -0.431 0.000 1.380 234 F CB -0.123 38.680 39.000 -0.329 0.000 1.079 234 F HN -0.255 nan 8.300 nan 0.000 0.550 235 T N 0.330 114.844 114.554 -0.067 0.000 3.379 235 T HA 0.049 4.398 4.350 -0.001 0.000 0.274 235 T C 0.968 175.576 174.700 -0.153 0.000 1.555 235 T CA -0.259 61.825 62.100 -0.028 0.000 1.297 235 T CB -0.371 68.553 68.868 0.094 0.000 1.132 235 T HN 0.113 nan 8.240 nan 0.000 0.722 236 N N 2.031 120.611 118.700 -0.200 0.000 2.122 236 N HA -0.267 4.472 4.740 -0.001 0.000 0.199 236 N C 1.741 177.152 175.510 -0.165 0.000 1.007 236 N CA 1.578 54.491 53.050 -0.227 0.000 0.892 236 N CB -0.170 38.220 38.487 -0.162 0.000 1.050 236 N HN 0.590 nan 8.380 nan 0.000 0.468 237 Q N -0.111 119.616 119.800 -0.123 0.000 2.170 237 Q HA -0.047 4.292 4.340 -0.001 0.000 0.203 237 Q C 2.045 178.011 176.000 -0.057 0.000 0.976 237 Q CA 0.794 56.545 55.803 -0.087 0.000 0.858 237 Q CB -0.082 28.597 28.738 -0.099 0.000 0.907 237 Q HN 0.470 nan 8.270 nan 0.000 0.433 238 L N 0.164 121.360 121.223 -0.044 0.000 2.044 238 L HA -0.174 4.165 4.340 -0.001 0.000 0.205 238 L C 2.709 179.587 176.870 0.013 0.000 1.075 238 L CA 1.265 56.135 54.840 0.050 0.000 0.747 238 L CB -0.365 41.792 42.059 0.163 0.000 0.903 238 L HN 0.288 nan 8.230 nan 0.000 0.435 239 R N 0.412 120.818 120.500 -0.156 0.000 2.094 239 R HA -0.296 4.044 4.340 -0.001 0.000 0.239 239 R C 2.386 178.489 176.300 -0.329 0.000 1.137 239 R CA 2.379 58.263 56.100 -0.359 0.000 0.943 239 R CB -0.272 29.608 30.300 -0.700 0.000 0.850 239 R HN 0.288 nan 8.270 nan 0.000 0.433 240 K N -0.306 119.996 120.400 -0.164 0.000 2.044 240 K HA -0.175 4.144 4.320 -0.001 0.000 0.210 240 K C 1.910 178.560 176.600 0.083 0.000 1.049 240 K CA 1.765 58.065 56.287 0.022 0.000 0.927 240 K CB -0.209 32.321 32.500 0.050 0.000 0.713 240 K HN 0.284 nan 8.250 nan 0.000 0.443 241 A N 0.418 123.268 122.820 0.050 0.000 1.930 241 A HA -0.085 4.234 4.320 -0.001 0.000 0.217 241 A C 2.236 179.882 177.584 0.104 0.000 1.175 241 A CA 1.469 53.553 52.037 0.079 0.000 0.627 241 A CB -0.561 18.478 19.000 0.064 0.000 0.815 241 A HN 0.186 nan 8.150 nan 0.000 0.443 242 V N -0.857 119.113 119.914 0.093 0.000 2.332 242 V HA -0.233 3.886 4.120 -0.001 0.000 0.248 242 V C 1.615 177.827 176.094 0.198 0.000 1.055 242 V CA 1.081 63.450 62.300 0.115 0.000 1.038 242 V CB -0.879 31.036 31.823 0.152 0.000 0.651 242 V HN 0.588 nan 8.190 nan 0.000 0.450 247 T N -0.502 114.065 114.554 0.020 0.000 3.163 247 T HA 0.069 4.419 4.350 -0.001 0.000 0.252 247 T C 1.169 175.870 174.700 0.001 0.000 1.056 247 T CA 0.534 62.640 62.100 0.010 0.000 0.947 247 T CB 0.202 69.079 68.868 0.015 0.000 1.016 247 T HN 0.257 nan 8.240 nan 0.000 0.554 248 E N 0.443 120.644 120.200 0.001 0.000 2.017 248 E HA -0.052 4.297 4.350 -0.001 0.000 0.193 248 E C 2.186 178.782 176.600 -0.007 0.000 0.997 248 E CA 1.154 57.551 56.400 -0.005 0.000 0.804 248 E CB -0.286 29.413 29.700 -0.002 0.000 0.757 248 E HN 0.469 nan 8.360 nan 0.000 0.448 249 G N 0.804 109.602 108.800 -0.004 0.000 2.848 249 G HA2 -0.103 3.856 3.960 -0.001 0.000 0.208 249 G HA3 -0.103 3.856 3.960 -0.001 0.000 0.208 249 G C -0.184 174.713 174.900 -0.006 0.000 1.152 249 G CA -0.050 45.048 45.100 -0.005 0.000 0.789 249 G HN 0.090 nan 8.290 nan 0.000 0.531 250 D N 0.518 120.914 120.400 -0.006 0.000 2.414 250 D HA 0.289 4.928 4.640 -0.001 0.000 0.242 250 D C 0.407 176.700 176.300 -0.011 0.000 1.129 250 D CA -0.137 53.858 54.000 -0.008 0.000 0.885 250 D CB 1.133 41.928 40.800 -0.008 0.000 1.198 250 D HN 0.149 nan 8.370 nan 0.000 0.437 251 D N -0.709 119.685 120.400 -0.011 0.000 2.371 251 D HA 0.082 4.722 4.640 -0.001 0.000 0.242 251 D C 0.617 176.907 176.300 -0.016 0.000 1.218 251 D CA -0.179 53.813 54.000 -0.013 0.000 0.945 251 D CB 0.770 41.563 40.800 -0.011 0.000 1.137 251 D HN 0.159 nan 8.370 nan 0.000 0.464 252 S N -0.785 114.903 115.700 -0.019 0.000 2.578 252 S HA 0.099 4.568 4.470 -0.001 0.000 0.231 252 S C 0.742 175.327 174.600 -0.025 0.000 0.994 252 S CA 0.418 58.605 58.200 -0.023 0.000 0.956 252 S CB -0.252 62.932 63.200 -0.026 0.000 0.870 252 S HN 0.401 nan 8.310 nan 0.000 0.494 253 S N -0.269 115.417 115.700 -0.023 0.000 2.733 253 S HA 0.401 4.870 4.470 -0.001 0.000 0.247 253 S C 1.078 175.662 174.600 -0.027 0.000 1.043 253 S CA -0.458 57.725 58.200 -0.028 0.000 1.066 253 S CB 0.024 63.208 63.200 -0.027 0.000 1.045 253 S HN 0.360 nan 8.310 nan 0.000 0.586 254 K N 1.510 121.898 120.400 -0.019 0.000 2.367 254 K HA 0.299 4.618 4.320 -0.001 0.000 0.195 254 K C 0.327 176.921 176.600 -0.010 0.000 1.060 254 K CA 0.139 56.418 56.287 -0.014 0.000 1.022 254 K CB 0.508 33.002 32.500 -0.010 0.000 0.894 254 K HN 0.252 nan 8.250 nan 0.000 0.540 255 S N 0.742 116.435 115.700 -0.013 0.000 2.430 255 S HA 0.152 4.621 4.470 -0.001 0.000 0.289 255 S C 1.010 175.603 174.600 -0.012 0.000 1.143 255 S CA -0.668 57.525 58.200 -0.012 0.000 1.067 255 S CB 1.327 64.519 63.200 -0.014 0.000 0.964 255 S HN 0.066 nan 8.310 nan 0.000 0.485 256 V N 8.132 128.042 119.914 -0.007 0.000 2.453 256 V HA 0.003 4.123 4.120 -0.001 0.000 0.247 256 V C -0.895 175.173 176.094 -0.043 0.000 1.048 256 V CA 1.119 63.417 62.300 -0.004 0.000 1.049 256 V CB -1.322 30.497 31.823 -0.006 0.000 0.672 256 V HN 0.624 nan 8.190 nan 0.000 0.457 257 P HA -0.190 nan 4.420 nan 0.000 0.214 257 P C 2.084 179.358 177.300 -0.043 0.000 1.163 257 P CA 1.557 64.630 63.100 -0.045 0.000 0.889 257 P CB -0.013 31.674 31.700 -0.021 0.000 0.790 258 L N -1.080 120.127 121.223 -0.027 0.000 2.017 258 L HA -0.186 4.154 4.340 -0.001 0.000 0.208 258 L C 2.202 179.051 176.870 -0.034 0.000 1.073 258 L CA 1.821 56.648 54.840 -0.021 0.000 0.745 258 L CB -0.865 41.181 42.059 -0.020 0.000 0.894 258 L HN -0.046 nan 8.230 nan 0.000 0.432 259 A N -0.456 122.338 122.820 -0.042 0.000 1.972 259 A HA -0.206 4.113 4.320 -0.001 0.000 0.219 259 A C 2.203 179.731 177.584 -0.094 0.000 1.169 259 A CA 1.293 53.302 52.037 -0.047 0.000 0.635 259 A CB -0.572 18.412 19.000 -0.027 0.000 0.810 259 A HN 0.470 nan 8.150 nan 0.000 0.446 260 L N -0.875 120.250 121.223 -0.163 0.000 2.072 260 L HA -0.212 4.127 4.340 -0.001 0.000 0.205 260 L C 2.847 179.488 176.870 -0.382 0.000 1.079 260 L CA 1.638 56.247 54.840 -0.385 0.000 0.752 260 L CB -0.589 41.189 42.059 -0.467 0.000 0.906 260 L HN 0.545 nan 8.230 nan 0.000 0.436 261 Q N -0.745 118.984 119.800 -0.118 0.000 2.135 261 Q HA -0.272 4.067 4.340 -0.001 0.000 0.204 261 Q C 2.208 178.343 176.000 0.225 0.000 0.981 261 Q CA 1.513 57.402 55.803 0.143 0.000 0.856 261 Q CB -0.159 28.681 28.738 0.171 0.000 0.902 261 Q HN 0.393 nan 8.270 nan 0.000 0.425 262 R N 0.366 120.915 120.500 0.082 0.000 2.066 262 R HA -0.128 4.211 4.340 -0.001 0.000 0.232 262 R C 2.161 178.556 176.300 0.157 0.000 1.131 262 R CA 1.246 57.401 56.100 0.091 0.000 0.955 262 R CB -0.116 30.191 30.300 0.012 0.000 0.851 262 R HN 0.096 nan 8.270 nan 0.000 0.432 263 V N 0.980 120.935 119.914 0.069 0.000 2.295 263 V HA -0.247 3.872 4.120 -0.001 0.000 0.246 263 V C 2.269 178.482 176.094 0.198 0.000 1.049 263 V CA 1.640 63.981 62.300 0.069 0.000 1.024 263 V CB -0.645 31.164 31.823 -0.024 0.000 0.648 263 V HN 0.238 nan 8.190 nan 0.000 0.447 264 F N -0.354 119.649 119.950 0.087 0.000 2.095 264 F HA -0.193 4.333 4.527 -0.001 0.000 0.298 264 F C 2.425 178.398 175.800 0.289 0.000 1.104 264 F CA 1.512 59.593 58.000 0.136 0.000 1.232 264 F CB -1.454 37.664 39.000 0.197 0.000 0.987 264 F HN 0.255 nan 8.300 nan 0.000 0.475 265 Y N 1.183 121.808 120.300 0.541 0.000 2.207 265 Y HA -0.216 4.333 4.550 -0.000 0.000 0.287 265 Y C 2.309 178.394 175.900 0.308 0.000 1.156 265 Y CA 1.825 60.190 58.100 0.440 0.000 1.182 265 Y CB -0.244 38.369 38.460 0.254 0.000 0.979 265 Y HN -0.021 nan 8.280 nan 0.000 0.521 266 E N 0.255 120.660 120.200 0.341 0.000 2.107 266 E HA -0.138 4.211 4.350 -0.001 0.000 0.191 266 E C 2.289 178.882 176.600 -0.011 0.000 0.982 266 E CA 1.116 57.620 56.400 0.172 0.000 0.809 266 E CB -0.403 29.381 29.700 0.139 0.000 0.756 266 E HN 0.548 nan 8.360 nan 0.000 0.459 267 L N 0.597 121.715 121.223 -0.175 0.000 2.201 267 L HA -0.162 4.177 4.340 -0.001 0.000 0.212 267 L C 2.630 179.297 176.870 -0.338 0.000 1.105 267 L CA 1.026 55.581 54.840 -0.476 0.000 0.775 267 L CB -0.177 41.109 42.059 -1.288 0.000 0.913 267 L HN 0.141 nan 8.230 nan 0.000 0.440 268 Q N -1.125 118.585 119.800 -0.150 0.000 2.376 268 Q HA -0.102 4.237 4.340 -0.001 0.000 0.206 268 Q C 1.390 177.168 176.000 -0.370 0.000 0.921 268 Q CA 0.843 56.609 55.803 -0.062 0.000 0.911 268 Q CB 0.334 29.091 28.738 0.032 0.000 1.032 268 Q HN 0.576 nan 8.270 nan 0.000 0.510 269 H N -1.491 117.487 119.070 -0.153 0.000 3.058 269 H HA 0.271 4.827 4.556 -0.001 0.000 0.258 269 H C 0.015 175.298 175.328 -0.076 0.000 1.015 269 H CA 0.151 56.097 56.048 -0.170 0.000 1.210 269 H CB 1.037 30.571 29.762 -0.380 0.000 1.481 269 H HN -0.018 nan 8.280 nan 0.000 0.492 270 S N 0.393 116.124 115.700 0.052 0.000 2.580 270 S HA 0.008 4.478 4.470 -0.001 0.000 0.274 270 S C 0.610 175.232 174.600 0.036 0.000 1.329 270 S CA -0.486 57.745 58.200 0.051 0.000 1.036 270 S CB 0.565 63.792 63.200 0.046 0.000 0.919 270 S HN 0.279 nan 8.310 nan 0.000 0.515 271 D N 2.420 122.841 120.400 0.036 0.000 2.379 271 D HA 0.193 4.832 4.640 -0.001 0.000 0.208 271 D C -0.052 176.265 176.300 0.028 0.000 1.065 271 D CA 0.460 54.477 54.000 0.029 0.000 0.848 271 D CB 0.449 41.264 40.800 0.025 0.000 0.949 271 D HN 0.464 nan 8.370 nan 0.000 0.509 272 K N 0.935 121.353 120.400 0.030 0.000 2.221 272 K HA 0.441 4.760 4.320 -0.001 0.000 0.243 272 K C -2.692 173.925 176.600 0.027 0.000 0.968 272 K CA -1.969 54.334 56.287 0.027 0.000 0.846 272 K CB 1.747 34.263 32.500 0.025 0.000 1.141 272 K HN -0.282 nan 8.250 nan 0.000 0.434 273 P HA -0.058 nan 4.420 nan 0.000 0.265 273 P C -0.808 176.503 177.300 0.018 0.000 1.187 273 P CA -0.031 63.084 63.100 0.026 0.000 0.766 273 P CB 0.456 32.172 31.700 0.026 0.000 0.820 274 V N 3.231 123.150 119.914 0.009 0.000 2.644 274 V HA 0.572 4.691 4.120 -0.001 0.000 0.295 274 V C 1.046 177.140 176.094 0.000 0.000 1.053 274 V CA -0.032 62.270 62.300 0.003 0.000 0.987 274 V CB 1.392 33.205 31.823 -0.017 0.000 1.006 274 V HN 0.718 nan 8.190 nan 0.000 0.472 275 G N 1.040 109.841 108.800 0.003 0.000 2.461 275 G HA2 0.544 4.503 3.960 -0.001 0.000 0.329 275 G HA3 0.544 4.503 3.960 -0.001 0.000 0.329 275 G C 0.395 175.290 174.900 -0.009 0.000 1.170 275 G CA 0.321 45.418 45.100 -0.005 0.000 0.935 275 G HN 0.843 nan 8.290 nan 0.000 0.492 276 T N -2.484 112.059 114.554 -0.017 0.000 3.087 276 T HA 0.209 4.558 4.350 -0.001 0.000 0.283 276 T C 1.562 176.244 174.700 -0.030 0.000 0.956 276 T CA -0.251 61.838 62.100 -0.017 0.000 0.894 276 T CB 0.348 69.207 68.868 -0.015 0.000 1.160 276 T HN 0.304 nan 8.240 nan 0.000 0.532 277 K N 2.514 122.894 120.400 -0.033 0.000 2.034 277 K HA -0.129 4.191 4.320 -0.001 0.000 0.214 277 K C 1.951 178.515 176.600 -0.060 0.000 1.051 277 K CA 1.602 57.864 56.287 -0.043 0.000 0.931 277 K CB -0.264 32.218 32.500 -0.030 0.000 0.715 277 K HN 0.456 nan 8.250 nan 0.000 0.446 278 K N 0.821 121.193 120.400 -0.047 0.000 2.152 278 K HA -0.084 4.235 4.320 -0.001 0.000 0.206 278 K C 2.230 178.788 176.600 -0.071 0.000 1.048 278 K CA 0.746 57.001 56.287 -0.053 0.000 0.933 278 K CB -0.123 32.355 32.500 -0.036 0.000 0.721 278 K HN 0.145 nan 8.250 nan 0.000 0.447 279 L N 0.628 121.816 121.223 -0.060 0.000 2.068 279 L HA -0.145 4.194 4.340 -0.001 0.000 0.204 279 L C 2.101 178.844 176.870 -0.211 0.000 1.076 279 L CA 1.407 56.226 54.840 -0.035 0.000 0.753 279 L CB -0.395 41.688 42.059 0.040 0.000 0.910 279 L HN 0.155 nan 8.230 nan 0.000 0.439 280 T N -0.037 114.366 114.554 -0.251 0.000 2.759 280 T HA -0.277 4.072 4.350 -0.001 0.000 0.269 280 T C 1.762 176.096 174.700 -0.609 0.000 1.042 280 T CA 2.089 63.886 62.100 -0.506 0.000 1.140 280 T CB -0.046 68.739 68.868 -0.138 0.000 0.864 280 T HN 0.287 nan 8.240 nan 0.000 0.455 281 K N 1.158 121.371 120.400 -0.311 0.000 2.001 281 K HA -0.097 4.223 4.320 -0.001 0.000 0.208 281 K C 2.517 178.977 176.600 -0.234 0.000 1.048 281 K CA 1.784 57.940 56.287 -0.219 0.000 0.932 281 K CB -0.399 32.032 32.500 -0.115 0.000 0.715 281 K HN 0.349 nan 8.250 nan 0.000 0.437 282 S N 0.520 116.106 115.700 -0.190 0.000 2.413 282 S HA -0.225 4.244 4.470 -0.001 0.000 0.237 282 S C 1.648 176.227 174.600 -0.036 0.000 1.044 282 S CA 1.505 59.653 58.200 -0.088 0.000 1.024 282 S CB -0.938 62.247 63.200 -0.025 0.000 0.829 282 S HN 0.544 nan 8.310 nan 0.000 0.475 283 F N -0.449 119.433 119.950 -0.114 0.000 2.653 283 F HA 0.701 5.227 4.527 -0.002 0.000 0.304 283 F C 1.235 176.987 175.800 -0.081 0.000 1.092 283 F CA -0.595 57.302 58.000 -0.171 0.000 1.279 283 F CB -0.423 38.358 39.000 -0.364 0.000 1.044 283 F HN 0.254 nan 8.300 nan 0.000 0.564 284 G N 0.526 109.232 108.800 -0.158 0.000 2.246 284 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.273 284 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.273 284 G C -0.653 174.393 174.900 0.244 0.000 1.055 284 G CA 0.056 45.170 45.100 0.024 0.000 0.851 284 G HN 0.398 nan 8.290 nan 0.000 0.500 285 W N 0.598 121.731 121.300 -0.278 0.000 2.227 285 W HA 0.593 5.252 4.660 -0.002 0.000 0.308 285 W C 0.670 177.140 176.519 -0.082 0.000 0.882 285 W CA -1.328 55.907 57.345 -0.184 0.000 1.707 285 W CB -0.042 29.210 29.460 -0.348 0.000 1.782 285 W HN 0.416 nan 8.180 nan 0.000 0.385 286 E N -0.019 120.257 120.200 0.127 0.000 2.501 286 E HA 0.052 4.401 4.350 -0.001 0.000 0.200 286 E C 0.675 177.325 176.600 0.083 0.000 1.016 286 E CA 0.093 56.548 56.400 0.093 0.000 0.921 286 E CB 0.602 30.318 29.700 0.027 0.000 1.034 286 E HN 0.069 nan 8.360 nan 0.000 0.468 287 T N -2.137 112.465 114.554 0.081 0.000 2.867 287 T HA 0.328 4.677 4.350 -0.001 0.000 0.282 287 T C 1.337 176.079 174.700 0.070 0.000 1.000 287 T CA -0.739 61.391 62.100 0.049 0.000 1.042 287 T CB 1.759 70.632 68.868 0.009 0.000 0.973 287 T HN -0.067 nan 8.240 nan 0.000 0.465 288 L N 1.049 122.302 121.223 0.049 0.000 2.125 288 L HA -0.250 4.090 4.340 -0.001 0.000 0.234 288 L C 2.103 179.012 176.870 0.064 0.000 1.110 288 L CA 2.344 57.214 54.840 0.050 0.000 0.832 288 L CB -0.496 41.579 42.059 0.027 0.000 0.922 288 L HN 0.897 nan 8.230 nan 0.000 0.449 289 D N -2.047 118.374 120.400 0.035 0.000 2.427 289 D HA -0.011 4.628 4.640 -0.001 0.000 0.224 289 D C 1.564 177.856 176.300 -0.013 0.000 1.157 289 D CA 0.337 54.350 54.000 0.021 0.000 0.828 289 D CB 0.598 41.390 40.800 -0.013 0.000 0.974 289 D HN 0.033 nan 8.370 nan 0.000 0.498 290 S N -0.670 115.044 115.700 0.023 0.000 2.400 290 S HA -0.033 4.436 4.470 -0.001 0.000 0.232 290 S C 0.473 174.960 174.600 -0.189 0.000 1.025 290 S CA 0.638 58.774 58.200 -0.107 0.000 0.993 290 S CB -0.191 63.000 63.200 -0.014 0.000 0.808 290 S HN 0.243 nan 8.310 nan 0.000 0.478 294 H N 0.162 119.150 119.070 -0.137 0.000 2.931 294 H HA 0.478 5.033 4.556 -0.001 0.000 0.331 294 H C -0.968 174.394 175.328 0.057 0.000 1.273 294 H CA -0.357 55.633 56.048 -0.097 0.000 1.171 294 H CB 1.902 31.508 29.762 -0.260 0.000 1.898 294 H HN 0.100 nan 8.280 nan 0.000 0.562 295 D N -1.389 119.091 120.400 0.134 0.000 2.523 295 D HA 0.147 4.787 4.640 -0.001 0.000 0.236 295 D C 0.827 176.820 176.300 -0.512 0.000 1.094 295 D CA -0.857 53.066 54.000 -0.130 0.000 0.942 295 D CB 1.437 42.187 40.800 -0.084 0.000 1.447 295 D HN 0.223 nan 8.370 nan 0.000 0.479 296 V N 0.617 119.994 119.914 -0.895 0.000 2.317 296 V HA -0.330 3.789 4.120 -0.001 0.000 0.251 296 V C 2.126 178.021 176.094 -0.331 0.000 1.065 296 V CA 2.908 64.705 62.300 -0.838 0.000 1.049 296 V CB -0.713 30.929 31.823 -0.301 0.000 0.651 296 V HN 0.726 nan 8.190 nan 0.000 0.450 297 Q N -0.857 118.841 119.800 -0.171 0.000 2.167 297 Q HA -0.247 4.092 4.340 -0.001 0.000 0.202 297 Q C 1.899 177.854 176.000 -0.076 0.000 0.970 297 Q CA 2.073 57.827 55.803 -0.081 0.000 0.855 297 Q CB -0.520 28.210 28.738 -0.014 0.000 0.911 297 Q HN 0.762 nan 8.270 nan 0.000 0.438 298 E N 1.188 121.356 120.200 -0.053 0.000 2.072 298 E HA -0.069 4.280 4.350 -0.001 0.000 0.191 298 E C 2.218 178.786 176.600 -0.053 0.000 0.985 298 E CA 0.812 57.213 56.400 0.002 0.000 0.801 298 E CB -0.069 29.698 29.700 0.112 0.000 0.750 298 E HN 0.286 nan 8.360 nan 0.000 0.452 299 L N 0.787 121.966 121.223 -0.073 0.000 2.017 299 L HA -0.202 4.137 4.340 -0.001 0.000 0.208 299 L C 2.627 179.303 176.870 -0.324 0.000 1.073 299 L CA 1.246 55.912 54.840 -0.290 0.000 0.745 299 L CB -0.351 41.651 42.059 -0.095 0.000 0.894 299 L HN 0.369 nan 8.230 nan 0.000 0.432 300 C N 0.572 119.748 119.300 -0.206 0.000 2.401 300 C HA -0.216 4.243 4.460 -0.001 0.000 0.276 300 C C 2.896 177.761 174.990 -0.209 0.000 1.233 300 C CA 1.220 60.129 59.018 -0.182 0.000 1.753 300 C CB -0.885 26.789 27.740 -0.109 0.000 2.029 300 C HN 0.484 nan 8.230 nan 0.000 0.478 301 R N -0.190 120.199 120.500 -0.186 0.000 2.092 301 R HA -0.071 4.268 4.340 -0.001 0.000 0.231 301 R C 2.099 178.259 176.300 -0.234 0.000 1.119 301 R CA 1.589 57.569 56.100 -0.201 0.000 0.970 301 R CB -0.420 29.785 30.300 -0.159 0.000 0.864 301 R HN 0.482 nan 8.270 nan 0.000 0.440 302 V N 1.573 121.318 119.914 -0.283 0.000 2.231 302 V HA -0.285 3.834 4.120 -0.001 0.000 0.248 302 V C 2.295 178.171 176.094 -0.364 0.000 1.054 302 V CA 1.900 63.985 62.300 -0.358 0.000 1.015 302 V CB -0.485 30.967 31.823 -0.619 0.000 0.638 302 V HN 0.288 nan 8.190 nan 0.000 0.444 303 L N -0.864 120.112 121.223 -0.412 0.000 2.017 303 L HA -0.181 4.159 4.340 -0.001 0.000 0.208 303 L C 2.431 179.170 176.870 -0.217 0.000 1.073 303 L CA 1.550 56.193 54.840 -0.328 0.000 0.745 303 L CB -0.586 41.285 42.059 -0.313 0.000 0.894 303 L HN 0.305 nan 8.230 nan 0.000 0.432 304 L N -0.636 120.461 121.223 -0.211 0.000 2.141 304 L HA -0.189 4.151 4.340 -0.001 0.000 0.209 304 L C 2.167 178.957 176.870 -0.134 0.000 1.094 304 L CA 0.938 55.678 54.840 -0.168 0.000 0.763 304 L CB -0.578 41.341 42.059 -0.234 0.000 0.908 304 L HN 0.306 nan 8.230 nan 0.000 0.437 305 D N -0.213 120.087 120.400 -0.167 0.000 2.183 305 D HA -0.140 4.499 4.640 -0.001 0.000 0.203 305 D C 1.906 178.146 176.300 -0.100 0.000 0.969 305 D CA 0.765 54.681 54.000 -0.139 0.000 0.842 305 D CB -0.069 40.637 40.800 -0.157 0.000 0.957 305 D HN 0.296 nan 8.370 nan 0.000 0.484 306 N N 0.635 119.265 118.700 -0.115 0.000 2.142 306 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 306 N C 2.160 177.633 175.510 -0.060 0.000 1.023 306 N CA 1.140 54.138 53.050 -0.088 0.000 0.852 306 N CB 0.293 38.716 38.487 -0.108 0.000 0.998 306 N HN 0.172 nan 8.380 nan 0.000 0.424 307 V N -0.557 119.321 119.914 -0.061 0.000 2.488 307 V HA -0.026 4.093 4.120 -0.001 0.000 0.246 307 V C 2.077 178.170 176.094 -0.001 0.000 1.046 307 V CA 1.541 63.825 62.300 -0.027 0.000 1.053 307 V CB -0.738 31.073 31.823 -0.019 0.000 0.679 307 V HN 0.171 nan 8.190 nan 0.000 0.458 308 E N 1.140 121.339 120.200 -0.002 0.000 2.204 308 E HA -0.286 4.064 4.350 -0.001 0.000 0.195 308 E C 2.192 178.799 176.600 0.011 0.000 0.990 308 E CA 1.484 57.898 56.400 0.023 0.000 0.821 308 E CB -0.245 29.473 29.700 0.029 0.000 0.750 308 E HN 0.802 nan 8.360 nan 0.000 0.477 309 N N 0.439 119.134 118.700 -0.009 0.000 2.207 309 N HA -0.102 4.637 4.740 -0.001 0.000 0.182 309 N C 0.868 176.378 175.510 -0.000 0.000 1.020 309 N CA 0.484 53.530 53.050 -0.008 0.000 0.858 309 N CB 0.120 38.594 38.487 -0.021 0.000 0.991 309 N HN -0.086 nan 8.380 nan 0.000 0.427 313 G N 0.895 109.705 108.800 0.017 0.000 2.155 313 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.257 313 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.257 313 G C 0.043 174.953 174.900 0.017 0.000 0.983 313 G CA 0.954 46.063 45.100 0.015 0.000 0.676 313 G HN 0.485 nan 8.290 nan 0.000 0.528 314 T N -0.891 113.675 114.554 0.021 0.000 2.949 314 T HA 0.417 4.767 4.350 -0.001 0.000 0.287 314 T C 1.854 176.569 174.700 0.024 0.000 1.034 314 T CA 0.257 62.372 62.100 0.024 0.000 1.018 314 T CB 1.091 69.976 68.868 0.029 0.000 1.135 314 T HN 0.903 nan 8.240 nan 0.000 0.532 315 C N 0.836 120.152 119.300 0.026 0.000 2.491 315 C HA 0.217 4.676 4.460 -0.001 0.000 0.277 315 C C 1.766 176.772 174.990 0.027 0.000 1.455 315 C CA -0.211 58.821 59.018 0.024 0.000 1.758 315 C CB -1.520 26.235 27.740 0.025 0.000 1.745 315 C HN 0.540 nan 8.230 nan 0.000 0.558 316 V N 0.558 120.491 119.914 0.032 0.000 3.578 316 V HA 0.121 4.240 4.120 -0.001 0.000 0.290 316 V C 1.078 177.193 176.094 0.035 0.000 1.376 316 V CA 0.191 62.513 62.300 0.036 0.000 1.083 316 V CB -0.496 31.356 31.823 0.047 0.000 0.911 316 V HN 0.626 nan 8.190 nan 0.000 0.433 317 E N 0.873 121.092 120.200 0.032 0.000 2.529 317 E HA 0.202 4.552 4.350 -0.001 0.000 0.259 317 E C 1.297 177.916 176.600 0.031 0.000 0.966 317 E CA 1.117 57.537 56.400 0.032 0.000 0.937 317 E CB 0.150 29.866 29.700 0.027 0.000 0.923 317 E HN 0.425 nan 8.360 nan 0.000 0.468 318 G N 3.097 111.921 108.800 0.040 0.000 2.238 318 G HA2 -0.283 3.676 3.960 -0.001 0.000 0.217 318 G HA3 -0.283 3.676 3.960 -0.001 0.000 0.217 318 G C 1.061 175.984 174.900 0.038 0.000 0.996 318 G CA 0.317 45.439 45.100 0.036 0.000 0.632 318 G HN 0.599 nan 8.290 nan 0.000 0.503 319 T N 1.921 116.501 114.554 0.044 0.000 2.699 319 T HA -0.104 4.245 4.350 -0.001 0.000 0.268 319 T C 2.435 177.183 174.700 0.081 0.000 1.036 319 T CA 1.587 63.714 62.100 0.044 0.000 1.147 319 T CB -0.140 68.760 68.868 0.054 0.000 0.862 319 T HN 0.326 nan 8.240 nan 0.000 0.446 320 I N 1.461 122.121 120.570 0.150 0.000 2.142 320 I HA -0.063 4.106 4.170 -0.001 0.000 0.240 320 I C -0.622 175.649 176.117 0.257 0.000 1.078 320 I CA 1.210 62.684 61.300 0.289 0.000 1.343 320 I CB -2.610 35.552 38.000 0.271 0.000 1.046 320 I HN 0.190 nan 8.210 nan 0.000 0.405 321 P HA -0.177 nan 4.420 nan 0.000 0.216 321 P C 1.754 178.976 177.300 -0.130 0.000 1.153 321 P CA 1.540 64.608 63.100 -0.052 0.000 0.848 321 P CB -0.124 31.583 31.700 0.012 0.000 0.787 322 K N -0.176 120.181 120.400 -0.071 0.000 2.160 322 K HA -0.148 4.171 4.320 -0.001 0.000 0.206 322 K C 1.768 178.261 176.600 -0.178 0.000 1.047 322 K CA 1.335 57.559 56.287 -0.105 0.000 0.930 322 K CB -0.485 31.975 32.500 -0.067 0.000 0.720 322 K HN 0.126 nan 8.250 nan 0.000 0.450 323 L N -1.084 119.997 121.223 -0.238 0.000 2.253 323 L HA 0.070 4.409 4.340 -0.001 0.000 0.205 323 L C 1.344 177.798 176.870 -0.694 0.000 1.078 323 L CA 0.401 54.936 54.840 -0.509 0.000 0.805 323 L CB 0.120 41.724 42.059 -0.758 0.000 0.963 323 L HN 0.102 nan 8.230 nan 0.000 0.459 324 F N -1.677 118.136 119.950 -0.230 0.000 2.724 324 F HA 0.239 4.765 4.527 -0.001 0.000 0.306 324 F C 1.219 176.679 175.800 -0.566 0.000 1.100 324 F CA -0.406 57.404 58.000 -0.317 0.000 1.255 324 F CB 0.363 39.251 39.000 -0.187 0.000 1.072 324 F HN -0.203 nan 8.300 nan 0.000 0.589 325 R N 1.883 122.031 120.500 -0.587 0.000 2.254 325 R HA 0.555 4.894 4.340 -0.001 0.000 0.318 325 R C -0.303 175.624 176.300 -0.622 0.000 1.031 325 R CA 0.015 55.615 56.100 -0.834 0.000 0.905 325 R CB 0.804 30.574 30.300 -0.883 0.000 1.050 325 R HN 0.279 nan 8.270 nan 0.000 0.456 326 G N 2.780 110.985 108.800 -0.992 0.000 2.568 326 G HA2 0.541 4.500 3.960 -0.001 0.000 0.313 326 G HA3 0.541 4.500 3.960 -0.001 0.000 0.313 326 G C -0.986 173.608 174.900 -0.510 0.000 1.227 326 G CA -0.552 44.031 45.100 -0.862 0.000 0.979 326 G HN 0.505 nan 8.290 nan 0.000 0.486 330 S N 6.298 121.779 115.700 -0.364 0.000 2.438 330 S HA 0.687 5.156 4.470 -0.001 0.000 0.293 330 S C -0.966 173.430 174.600 -0.340 0.000 1.141 330 S CA -0.172 57.850 58.200 -0.298 0.000 1.080 330 S CB 0.482 63.575 63.200 -0.178 0.000 0.978 330 S HN 0.624 nan 8.310 nan 0.000 0.479 331 Y N 3.793 124.042 120.300 -0.085 0.000 2.330 331 Y HA 0.530 5.080 4.550 -0.001 0.000 0.336 331 Y C 0.325 176.149 175.900 -0.127 0.000 1.036 331 Y CA -0.790 57.256 58.100 -0.090 0.000 1.125 331 Y CB 1.003 39.419 38.460 -0.073 0.000 1.194 331 Y HN 0.439 nan 8.280 nan 0.000 0.469 332 I N 3.544 124.131 120.570 0.028 0.000 2.418 332 I HA 0.271 4.441 4.170 -0.001 0.000 0.287 332 I C -0.935 175.115 176.117 -0.111 0.000 1.008 332 I CA -0.908 60.300 61.300 -0.154 0.000 1.104 332 I CB 1.923 39.664 38.000 -0.432 0.000 1.264 332 I HN 0.464 nan 8.210 nan 0.000 0.438 333 Q N 5.643 125.384 119.800 -0.099 0.000 2.327 333 Q HA 0.409 4.748 4.340 -0.001 0.000 0.270 333 Q C -1.286 174.698 176.000 -0.027 0.000 1.022 333 Q CA -0.280 55.490 55.803 -0.055 0.000 0.773 333 Q CB 1.589 30.293 28.738 -0.056 0.000 1.251 333 Q HN 0.732 nan 8.270 nan 0.000 0.457 334 C N 4.275 123.593 119.300 0.031 0.000 2.605 334 C HA 0.281 4.740 4.460 -0.001 0.000 0.404 334 C C 1.324 176.322 174.990 0.014 0.000 1.284 334 C CA -0.306 58.746 59.018 0.056 0.000 2.199 334 C CB 0.393 28.193 27.740 0.100 0.000 2.647 334 C HN 0.941 nan 8.230 nan 0.000 0.604 335 K N 1.340 121.748 120.400 0.013 0.000 2.056 335 K HA -0.030 4.289 4.320 -0.001 0.000 0.205 335 K C 1.558 178.156 176.600 -0.004 0.000 1.035 335 K CA 1.155 57.443 56.287 0.001 0.000 0.955 335 K CB -0.042 32.461 32.500 0.004 0.000 0.769 335 K HN 0.603 nan 8.250 nan 0.000 0.447 336 E N 0.532 120.731 120.200 -0.001 0.000 2.478 336 E HA -0.012 4.337 4.350 -0.001 0.000 0.198 336 E C -0.361 176.227 176.600 -0.020 0.000 1.046 336 E CA 0.240 56.637 56.400 -0.005 0.000 0.870 336 E CB 0.442 30.144 29.700 0.003 0.000 0.818 336 E HN -0.052 nan 8.360 nan 0.000 0.527 337 V N 0.649 120.537 119.914 -0.044 0.000 2.962 337 V HA 0.138 4.257 4.120 -0.001 0.000 0.313 337 V C -0.844 175.192 176.094 -0.097 0.000 1.099 337 V CA -1.228 61.006 62.300 -0.109 0.000 0.971 337 V CB 2.214 33.887 31.823 -0.250 0.000 1.028 337 V HN -0.051 nan 8.190 nan 0.000 0.430 338 D N 2.073 122.413 120.400 -0.100 0.000 2.277 338 D HA 0.467 5.106 4.640 -0.001 0.000 0.249 338 D C -1.211 175.095 176.300 0.011 0.000 1.134 338 D CA 0.280 54.259 54.000 -0.034 0.000 0.863 338 D CB 0.688 41.487 40.800 -0.001 0.000 1.143 338 D HN 0.524 nan 8.370 nan 0.000 0.458 339 Y N 2.423 122.679 120.300 -0.073 0.000 2.189 339 Y HA 0.144 4.693 4.550 -0.002 0.000 0.318 339 Y C -1.870 174.045 175.900 0.025 0.000 1.382 339 Y CA -0.755 57.347 58.100 0.003 0.000 1.442 339 Y CB 0.476 38.938 38.460 0.003 0.000 1.276 339 Y HN 0.509 nan 8.280 nan 0.000 0.413 340 R N 4.373 124.612 120.500 -0.435 0.000 2.621 340 R HA 0.827 5.166 4.340 -0.001 0.000 0.292 340 R C -1.484 174.605 176.300 -0.353 0.000 0.969 340 R CA -0.561 55.396 56.100 -0.239 0.000 0.887 340 R CB 2.175 32.380 30.300 -0.157 0.000 1.180 340 R HN 0.613 nan 8.270 nan 0.000 0.450 341 S N 1.395 117.035 115.700 -0.100 0.000 2.566 341 S HA 0.401 4.870 4.470 -0.001 0.000 0.298 341 S C -1.453 173.184 174.600 0.062 0.000 1.083 341 S CA -0.729 57.474 58.200 0.006 0.000 0.978 341 S CB 1.579 64.923 63.200 0.241 0.000 1.073 341 S HN 0.724 nan 8.310 nan 0.000 0.491 342 D N 0.782 121.214 120.400 0.053 0.000 2.423 342 D HA 0.616 5.255 4.640 -0.001 0.000 0.235 342 D C -0.753 175.528 176.300 -0.030 0.000 1.011 342 D CA -0.712 53.287 54.000 -0.003 0.000 0.963 342 D CB 1.159 41.978 40.800 0.031 0.000 1.349 342 D HN 0.451 nan 8.370 nan 0.000 0.508 343 R N 2.168 122.605 120.500 -0.104 0.000 2.867 343 R HA 0.197 4.537 4.340 -0.001 0.000 0.288 343 R C -1.237 175.007 176.300 -0.093 0.000 1.360 343 R CA -0.731 55.333 56.100 -0.061 0.000 1.042 343 R CB 0.908 31.187 30.300 -0.034 0.000 1.287 343 R HN 0.564 nan 8.270 nan 0.000 0.404 344 R N 2.647 123.113 120.500 -0.057 0.000 2.531 344 R HA 0.291 4.630 4.340 -0.001 0.000 0.273 344 R C -0.842 175.457 176.300 -0.002 0.000 1.070 344 R CA 0.200 56.275 56.100 -0.041 0.000 1.112 344 R CB 1.133 31.425 30.300 -0.014 0.000 1.049 344 R HN 0.699 nan 8.270 nan 0.000 0.508 345 E N 1.089 121.306 120.200 0.028 0.000 2.366 345 E HA 0.213 4.562 4.350 -0.001 0.000 0.278 345 E C -1.518 175.170 176.600 0.146 0.000 0.923 345 E CA -0.769 55.677 56.400 0.076 0.000 0.761 345 E CB 2.037 31.780 29.700 0.072 0.000 1.231 345 E HN 0.489 nan 8.360 nan 0.000 0.443 346 D N 0.756 121.253 120.400 0.161 0.000 2.272 346 D HA 0.438 5.077 4.640 -0.001 0.000 0.247 346 D C -1.217 175.251 176.300 0.280 0.000 0.990 346 D CA -0.087 54.010 54.000 0.162 0.000 0.931 346 D CB 1.016 41.879 40.800 0.105 0.000 1.195 346 D HN 0.306 nan 8.370 nan 0.000 0.477 347 Y N -1.504 118.896 120.300 0.167 0.000 2.571 347 Y HA 0.489 5.039 4.550 -0.001 0.000 0.341 347 Y C -1.005 175.030 175.900 0.226 0.000 1.076 347 Y CA -0.991 57.246 58.100 0.229 0.000 1.029 347 Y CB 0.663 39.239 38.460 0.192 0.000 1.308 347 Y HN 0.288 nan 8.280 nan 0.000 0.461 348 Y N 1.092 121.476 120.300 0.141 0.000 2.481 348 Y HA 0.290 4.839 4.550 -0.001 0.000 0.247 348 Y C -0.725 175.295 175.900 0.200 0.000 1.151 348 Y CA -0.347 57.805 58.100 0.088 0.000 1.238 348 Y CB 0.576 39.057 38.460 0.036 0.000 1.179 348 Y HN 0.826 nan 8.280 nan 0.000 0.524 349 D N -1.553 119.130 120.400 0.472 0.000 2.755 349 D HA 0.322 4.961 4.640 -0.001 0.000 0.277 349 D C -1.239 175.223 176.300 0.269 0.000 1.261 349 D CA -0.501 53.717 54.000 0.364 0.000 0.759 349 D CB 0.684 41.651 40.800 0.278 0.000 1.279 349 D HN -0.087 nan 8.370 nan 0.000 0.420 350 I N -0.158 120.466 120.570 0.090 0.000 2.498 350 I HA 0.339 4.508 4.170 -0.001 0.000 0.290 350 I C -0.860 175.193 176.117 -0.106 0.000 1.032 350 I CA -0.921 60.309 61.300 -0.117 0.000 1.073 350 I CB 1.998 39.771 38.000 -0.379 0.000 1.251 350 I HN 0.166 nan 8.210 nan 0.000 0.426 351 Q N 5.789 125.552 119.800 -0.061 0.000 2.303 351 Q HA 0.603 4.942 4.340 -0.001 0.000 0.257 351 Q C -1.137 174.820 176.000 -0.072 0.000 0.941 351 Q CA -0.006 55.782 55.803 -0.026 0.000 0.931 351 Q CB 1.706 30.469 28.738 0.042 0.000 1.215 351 Q HN 0.481 nan 8.270 nan 0.000 0.437 352 L N 0.891 122.032 121.223 -0.137 0.000 2.334 352 L HA 0.562 4.901 4.340 -0.001 0.000 0.276 352 L C 0.017 176.807 176.870 -0.135 0.000 1.014 352 L CA -0.925 53.809 54.840 -0.175 0.000 0.815 352 L CB 2.039 43.936 42.059 -0.270 0.000 1.268 352 L HN 0.495 nan 8.230 nan 0.000 0.428 353 S N 2.334 117.982 115.700 -0.086 0.000 2.513 353 S HA 0.381 4.850 4.470 -0.001 0.000 0.276 353 S C 0.634 175.161 174.600 -0.122 0.000 1.254 353 S CA -0.604 57.547 58.200 -0.081 0.000 1.053 353 S CB 0.680 63.864 63.200 -0.026 0.000 0.958 353 S HN 0.577 nan 8.310 nan 0.000 0.491 354 I N 2.203 122.662 120.570 -0.186 0.000 4.312 354 I HA 0.478 4.647 4.170 -0.001 0.000 0.324 354 I C 0.698 176.803 176.117 -0.021 0.000 1.298 354 I CA -0.480 60.686 61.300 -0.223 0.000 1.231 354 I CB -0.081 37.553 38.000 -0.610 0.000 1.152 354 I HN 0.461 nan 8.210 nan 0.000 0.421 355 K N 2.920 123.299 120.400 -0.036 0.000 2.366 355 K HA 0.221 4.540 4.320 -0.001 0.000 0.279 355 K C 1.027 177.645 176.600 0.030 0.000 1.098 355 K CA 1.155 57.441 56.287 -0.002 0.000 1.087 355 K CB -0.346 32.145 32.500 -0.016 0.000 0.901 355 K HN 0.626 nan 8.250 nan 0.000 0.463 356 G N 3.295 112.126 108.800 0.051 0.000 2.141 356 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.242 356 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.242 356 G C -0.529 174.422 174.900 0.085 0.000 0.982 356 G CA -0.035 45.099 45.100 0.057 0.000 0.662 356 G HN 0.527 nan 8.290 nan 0.000 0.527 357 K N 0.102 120.582 120.400 0.135 0.000 2.259 357 K HA 0.493 4.812 4.320 -0.001 0.000 0.252 357 K C 1.032 177.755 176.600 0.206 0.000 0.936 357 K CA -0.365 56.032 56.287 0.183 0.000 0.810 357 K CB 1.940 34.599 32.500 0.264 0.000 1.143 357 K HN 0.401 nan 8.250 nan 0.000 0.427 358 K N 0.208 120.667 120.400 0.098 0.000 2.284 358 K HA 0.011 4.330 4.320 -0.001 0.000 0.198 358 K C 0.323 176.756 176.600 -0.278 0.000 1.048 358 K CA 0.523 56.801 56.287 -0.016 0.000 0.987 358 K CB 0.182 32.670 32.500 -0.020 0.000 0.800 358 K HN 0.724 nan 8.250 nan 0.000 0.486 359 N N -0.862 117.634 118.700 -0.339 0.000 3.039 359 N HA 0.143 4.883 4.740 -0.001 0.000 0.257 359 N C 0.345 175.594 175.510 -0.434 0.000 1.497 359 N CA -0.869 51.740 53.050 -0.734 0.000 0.861 359 N CB 0.735 39.006 38.487 -0.360 0.000 1.479 359 N HN -0.298 nan 8.380 nan 0.000 0.547 360 I N 0.092 120.486 120.570 -0.294 0.000 2.208 360 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 360 I C 2.149 178.435 176.117 0.282 0.000 1.097 360 I CA 1.545 62.974 61.300 0.215 0.000 1.363 360 I CB -1.145 37.008 38.000 0.254 0.000 1.051 360 I HN 0.594 nan 8.210 nan 0.000 0.413 361 F N 1.907 121.919 119.950 0.103 0.000 2.171 361 F HA -0.210 4.316 4.527 -0.001 0.000 0.300 361 F C 2.492 178.423 175.800 0.219 0.000 1.090 361 F CA 1.746 59.855 58.000 0.181 0.000 1.293 361 F CB -0.234 38.855 39.000 0.148 0.000 1.013 361 F HN 0.086 nan 8.300 nan 0.000 0.486 362 E N -0.571 119.767 120.200 0.230 0.000 2.208 362 E HA -0.137 4.213 4.350 -0.001 0.000 0.193 362 E C 2.258 178.908 176.600 0.083 0.000 0.988 362 E CA 1.059 57.542 56.400 0.140 0.000 0.828 362 E CB -0.029 29.785 29.700 0.190 0.000 0.763 362 E HN 0.373 nan 8.360 nan 0.000 0.478 363 S N -0.040 115.742 115.700 0.136 0.000 2.371 363 S HA -0.077 4.392 4.470 -0.001 0.000 0.224 363 S C 1.503 176.051 174.600 -0.087 0.000 1.029 363 S CA 0.644 58.886 58.200 0.070 0.000 0.978 363 S CB -0.208 63.066 63.200 0.123 0.000 0.833 363 S HN 0.236 nan 8.310 nan 0.000 0.466 364 F N 1.425 121.219 119.950 -0.260 0.000 2.171 364 F HA -0.091 4.435 4.527 -0.002 0.000 0.300 364 F C 2.353 177.975 175.800 -0.297 0.000 1.090 364 F CA 0.746 58.431 58.000 -0.525 0.000 1.293 364 F CB -0.482 37.715 39.000 -1.339 0.000 1.013 364 F HN -0.011 nan 8.300 nan 0.000 0.486 365 V N -0.049 119.834 119.914 -0.052 0.000 2.343 365 V HA -0.337 3.782 4.120 -0.001 0.000 0.247 365 V C 1.973 178.113 176.094 0.077 0.000 1.051 365 V CA 2.351 64.690 62.300 0.065 0.000 1.036 365 V CB -0.549 31.212 31.823 -0.104 0.000 0.654 365 V HN 0.314 nan 8.190 nan 0.000 0.451 366 D N -1.393 119.034 120.400 0.044 0.000 2.117 366 D HA -0.244 4.395 4.640 -0.001 0.000 0.198 366 D C 2.024 178.347 176.300 0.038 0.000 0.982 366 D CA 1.280 55.304 54.000 0.039 0.000 0.828 366 D CB -0.218 40.602 40.800 0.034 0.000 0.967 366 D HN 0.512 nan 8.370 nan 0.000 0.464 367 Y N 0.439 120.681 120.300 -0.097 0.000 2.165 367 Y HA -0.156 4.393 4.550 -0.002 0.000 0.286 367 Y C 1.914 177.765 175.900 -0.081 0.000 1.155 367 Y CA 1.816 59.840 58.100 -0.126 0.000 1.164 367 Y CB -0.112 38.213 38.460 -0.226 0.000 0.978 367 Y HN 0.052 nan 8.280 nan 0.000 0.513 368 V N -1.298 118.713 119.914 0.162 0.000 3.577 368 V HA 0.488 4.607 4.120 -0.001 0.000 0.294 368 V C 0.782 176.906 176.094 0.052 0.000 1.317 368 V CA -0.090 62.276 62.300 0.110 0.000 1.169 368 V CB -1.647 30.338 31.823 0.270 0.000 1.011 368 V HN 0.345 nan 8.190 nan 0.000 0.426 369 A N 0.554 123.383 122.820 0.014 0.000 2.462 369 A HA 0.552 4.871 4.320 -0.001 0.000 0.243 369 A C 0.244 177.814 177.584 -0.024 0.000 1.076 369 A CA -0.080 51.960 52.037 0.006 0.000 0.773 369 A CB 0.424 19.424 19.000 0.000 0.000 1.010 369 A HN 0.435 nan 8.150 nan 0.000 0.493 370 V N 2.957 122.866 119.914 -0.009 0.000 2.572 370 V HA 0.103 4.222 4.120 -0.001 0.000 0.291 370 V C 0.720 176.797 176.094 -0.028 0.000 1.039 370 V CA 0.153 62.442 62.300 -0.019 0.000 1.055 370 V CB 0.742 32.560 31.823 -0.008 0.000 0.969 370 V HN 0.954 nan 8.190 nan 0.000 0.482 371 E N 3.958 124.133 120.200 -0.041 0.000 2.191 371 E HA 0.303 4.652 4.350 -0.001 0.000 0.278 371 E C -0.879 175.703 176.600 -0.030 0.000 0.972 371 E CA -0.862 55.514 56.400 -0.040 0.000 0.804 371 E CB 1.079 30.745 29.700 -0.056 0.000 1.110 371 E HN 0.570 nan 8.360 nan 0.000 0.394 372 Q N 3.427 123.216 119.800 -0.019 0.000 2.279 372 Q HA 0.311 4.650 4.340 -0.001 0.000 0.256 372 Q C -0.512 175.486 176.000 -0.003 0.000 0.937 372 Q CA -0.204 55.593 55.803 -0.010 0.000 0.933 372 Q CB 1.216 29.952 28.738 -0.005 0.000 1.189 372 Q HN 0.547 nan 8.270 nan 0.000 0.417 373 L N 4.145 125.371 121.223 0.005 0.000 2.335 373 L HA 0.396 4.735 4.340 -0.001 0.000 0.268 373 L C -0.181 176.710 176.870 0.035 0.000 1.037 373 L CA -0.330 54.526 54.840 0.026 0.000 0.895 373 L CB 0.572 42.658 42.059 0.045 0.000 1.266 373 L HN 0.465 nan 8.230 nan 0.000 0.439 374 D N 0.913 121.328 120.400 0.026 0.000 2.727 374 D HA 0.487 5.127 4.640 -0.001 0.000 0.264 374 D C 0.746 177.059 176.300 0.021 0.000 1.101 374 D CA -0.071 53.943 54.000 0.024 0.000 1.122 374 D CB 1.147 41.956 40.800 0.016 0.000 1.390 374 D HN 0.378 nan 8.370 nan 0.000 0.606 375 G N 0.980 109.789 108.800 0.016 0.000 2.700 375 G HA2 -0.425 3.534 3.960 -0.001 0.000 0.350 375 G HA3 -0.425 3.534 3.960 -0.001 0.000 0.350 375 G C 0.853 175.761 174.900 0.013 0.000 1.250 375 G CA 1.224 46.332 45.100 0.012 0.000 0.978 375 G HN 0.690 nan 8.290 nan 0.000 0.551 376 D N 1.008 121.414 120.400 0.010 0.000 2.149 376 D HA -0.095 4.545 4.640 -0.001 0.000 0.198 376 D C 1.153 177.461 176.300 0.013 0.000 0.990 376 D CA 1.304 55.309 54.000 0.009 0.000 0.839 376 D CB -0.216 40.587 40.800 0.006 0.000 0.948 376 D HN 0.415 nan 8.370 nan 0.000 0.460 377 N N 1.335 120.047 118.700 0.019 0.000 2.714 377 N HA 0.055 4.794 4.740 -0.001 0.000 0.298 377 N C -0.488 175.053 175.510 0.051 0.000 1.298 377 N CA -0.020 53.047 53.050 0.030 0.000 1.007 377 N CB 0.882 39.384 38.487 0.026 0.000 1.318 377 N HN 0.166 nan 8.380 nan 0.000 0.516 378 K N 0.800 121.229 120.400 0.047 0.000 2.382 378 K HA 0.019 4.339 4.320 -0.001 0.000 0.275 378 K C -0.063 176.599 176.600 0.104 0.000 1.009 378 K CA -0.151 56.178 56.287 0.070 0.000 0.970 378 K CB 0.981 33.506 32.500 0.042 0.000 0.934 378 K HN 0.242 nan 8.250 nan 0.000 0.479 379 Y N 1.760 122.063 120.300 0.005 0.000 2.397 379 Y HA -0.065 4.484 4.550 -0.002 0.000 0.335 379 Y C 0.338 176.237 175.900 -0.001 0.000 1.213 379 Y CA -0.253 57.852 58.100 0.009 0.000 1.391 379 Y CB 0.804 39.280 38.460 0.026 0.000 1.293 379 Y HN 0.529 nan 8.280 nan 0.000 0.557 380 D N 4.904 124.818 120.400 -0.810 0.000 2.422 380 D HA 0.188 4.827 4.640 -0.001 0.000 0.227 380 D C 0.082 175.776 176.300 -1.011 0.000 1.190 380 D CA 0.095 53.690 54.000 -0.675 0.000 0.905 380 D CB 0.714 41.266 40.800 -0.414 0.000 1.034 380 D HN 0.707 nan 8.370 nan 0.000 0.507 381 A N 3.055 125.509 122.820 -0.609 0.000 2.291 381 A HA 0.464 4.783 4.320 -0.001 0.000 0.220 381 A C 1.607 178.896 177.584 -0.492 0.000 1.262 381 A CA 0.597 52.338 52.037 -0.494 0.000 0.867 381 A CB -0.648 18.259 19.000 -0.154 0.000 0.888 381 A HN 0.810 nan 8.150 nan 0.000 0.487 382 G N 0.246 108.820 108.800 -0.377 0.000 2.675 382 G HA2 -0.435 3.525 3.960 -0.001 0.000 0.312 382 G HA3 -0.435 3.525 3.960 -0.001 0.000 0.312 382 G C 0.967 175.718 174.900 -0.248 0.000 1.186 382 G CA 0.696 45.630 45.100 -0.276 0.000 0.965 382 G HN 0.463 nan 8.290 nan 0.000 0.548 383 E N 0.348 120.362 120.200 -0.311 0.000 2.153 383 E HA -0.110 4.239 4.350 -0.001 0.000 0.194 383 E C 1.867 178.241 176.600 -0.377 0.000 0.988 383 E CA 1.071 57.265 56.400 -0.344 0.000 0.811 383 E CB -0.188 29.257 29.700 -0.425 0.000 0.746 383 E HN 0.708 nan 8.360 nan 0.000 0.466 384 H N -0.319 118.650 119.070 -0.169 0.000 2.539 384 H HA 0.149 4.704 4.556 -0.001 0.000 0.267 384 H C 1.299 176.557 175.328 -0.117 0.000 0.982 384 H CA 0.536 56.513 56.048 -0.119 0.000 1.146 384 H CB 0.121 29.817 29.762 -0.110 0.000 1.382 384 H HN 0.196 nan 8.280 nan 0.000 0.577 385 G N 1.418 110.174 108.800 -0.073 0.000 2.578 385 G HA2 -0.314 3.645 3.960 -0.001 0.000 0.275 385 G HA3 -0.314 3.645 3.960 -0.001 0.000 0.275 385 G C 0.004 174.853 174.900 -0.085 0.000 1.271 385 G CA -0.220 44.831 45.100 -0.081 0.000 0.941 385 G HN 0.284 nan 8.290 nan 0.000 0.564 386 L N 0.853 122.039 121.223 -0.063 0.000 2.456 386 L HA 0.385 4.724 4.340 -0.001 0.000 0.272 386 L C 0.587 177.455 176.870 -0.003 0.000 1.189 386 L CA 0.191 55.001 54.840 -0.049 0.000 0.846 386 L CB 0.723 42.764 42.059 -0.029 0.000 1.111 386 L HN 0.605 nan 8.230 nan 0.000 0.475 387 Q N 1.938 121.758 119.800 0.033 0.000 2.511 387 Q HA 0.385 4.724 4.340 -0.001 0.000 0.289 387 Q C -1.318 174.743 176.000 0.101 0.000 1.021 387 Q CA -0.743 55.102 55.803 0.071 0.000 0.785 387 Q CB 2.357 31.154 28.738 0.099 0.000 1.472 387 Q HN 0.514 nan 8.270 nan 0.000 0.411 388 E N 0.479 120.723 120.200 0.074 0.000 2.227 388 E HA 0.695 5.044 4.350 -0.001 0.000 0.282 388 E C -0.817 175.822 176.600 0.065 0.000 1.015 388 E CA -0.395 56.043 56.400 0.063 0.000 0.823 388 E CB 1.538 31.259 29.700 0.035 0.000 1.081 388 E HN 0.575 nan 8.360 nan 0.000 0.396 389 A N 3.363 126.215 122.820 0.054 0.000 2.504 389 A HA 0.568 4.888 4.320 -0.001 0.000 0.285 389 A C -1.094 176.475 177.584 -0.024 0.000 1.261 389 A CA -0.773 51.269 52.037 0.008 0.000 0.741 389 A CB 1.460 20.440 19.000 -0.034 0.000 1.327 389 A HN 0.586 nan 8.150 nan 0.000 0.441 390 E N 0.313 120.481 120.200 -0.054 0.000 2.210 390 E HA 0.444 4.793 4.350 -0.001 0.000 0.266 390 E C -1.321 175.235 176.600 -0.073 0.000 0.883 390 E CA -0.584 55.786 56.400 -0.049 0.000 0.761 390 E CB 2.316 31.995 29.700 -0.035 0.000 1.156 390 E HN 0.442 nan 8.360 nan 0.000 0.412 391 K N 1.576 121.937 120.400 -0.066 0.000 2.323 391 K HA 0.651 4.970 4.320 -0.001 0.000 0.259 391 K C -0.966 175.601 176.600 -0.055 0.000 0.947 391 K CA -0.545 55.696 56.287 -0.076 0.000 0.819 391 K CB 1.586 34.031 32.500 -0.091 0.000 1.109 391 K HN 0.649 nan 8.250 nan 0.000 0.429 392 G N 1.798 110.579 108.800 -0.031 0.000 2.746 392 G HA2 0.461 4.420 3.960 -0.001 0.000 0.297 392 G HA3 0.461 4.420 3.960 -0.001 0.000 0.297 392 G C -1.475 173.408 174.900 -0.028 0.000 1.426 392 G CA -0.507 44.579 45.100 -0.024 0.000 0.989 392 G HN 0.403 nan 8.290 nan 0.000 0.520 393 V N 0.910 120.769 119.914 -0.092 0.000 2.837 393 V HA 0.675 4.794 4.120 -0.001 0.000 0.310 393 V C 0.106 176.156 176.094 -0.073 0.000 1.059 393 V CA -0.644 61.563 62.300 -0.154 0.000 1.004 393 V CB 1.791 33.437 31.823 -0.295 0.000 1.045 393 V HN 0.723 nan 8.190 nan 0.000 0.465 394 K N 1.762 122.090 120.400 -0.119 0.000 2.498 394 K HA 0.547 4.866 4.320 -0.001 0.000 0.254 394 K C -1.716 174.833 176.600 -0.084 0.000 0.933 394 K CA -0.509 55.785 56.287 0.013 0.000 0.806 394 K CB 2.401 35.006 32.500 0.175 0.000 1.301 394 K HN 0.442 nan 8.250 nan 0.000 0.432 395 F N 3.093 123.141 119.950 0.163 0.000 2.411 395 F HA 0.228 4.754 4.527 -0.002 0.000 0.350 395 F C 1.380 177.268 175.800 0.146 0.000 1.114 395 F CA -0.438 57.656 58.000 0.156 0.000 1.135 395 F CB 0.801 39.903 39.000 0.170 0.000 1.120 395 F HN 0.347 nan 8.300 nan 0.000 0.495 396 L N 1.197 122.613 121.223 0.322 0.000 2.130 396 L HA 0.099 4.438 4.340 -0.001 0.000 0.200 396 L C 0.870 177.871 176.870 0.218 0.000 1.075 396 L CA 0.646 55.616 54.840 0.217 0.000 0.768 396 L CB -0.240 41.909 42.059 0.149 0.000 0.933 396 L HN 0.656 nan 8.230 nan 0.000 0.451 397 T N -2.050 112.658 114.554 0.257 0.000 2.903 397 T HA 0.640 4.989 4.350 -0.001 0.000 0.299 397 T C -0.857 173.979 174.700 0.228 0.000 1.093 397 T CA -0.618 61.593 62.100 0.186 0.000 1.002 397 T CB 2.280 71.205 68.868 0.095 0.000 1.127 397 T HN -0.080 nan 8.240 nan 0.000 0.488 398 L N 2.764 124.076 121.223 0.147 0.000 2.362 398 L HA 0.577 4.916 4.340 -0.001 0.000 0.275 398 L C -2.057 174.881 176.870 0.113 0.000 0.998 398 L CA -2.341 52.574 54.840 0.125 0.000 0.820 398 L CB 2.490 44.584 42.059 0.059 0.000 1.270 398 L HN 0.590 nan 8.230 nan 0.000 0.415 399 P HA 0.218 nan 4.420 nan 0.000 0.274 399 P C -2.461 174.874 177.300 0.058 0.000 1.246 399 P CA -1.367 61.716 63.100 -0.028 0.000 0.795 399 P CB 0.656 32.270 31.700 -0.143 0.000 1.006 400 P HA -0.093 nan 4.420 nan 0.000 0.215 400 P C 0.061 177.340 177.300 -0.035 0.000 1.157 400 P CA 1.305 64.355 63.100 -0.084 0.000 0.868 400 P CB 0.069 31.659 31.700 -0.182 0.000 0.788 401 V N 0.707 120.528 119.914 -0.156 0.000 2.357 401 V HA 0.226 4.345 4.120 -0.001 0.000 0.284 401 V C -0.023 176.066 176.094 -0.007 0.000 1.018 401 V CA -0.610 61.627 62.300 -0.105 0.000 0.841 401 V CB 1.599 33.206 31.823 -0.360 0.000 0.991 401 V HN -0.025 nan 8.190 nan 0.000 0.437 402 L N 5.416 126.735 121.223 0.161 0.000 2.255 402 L HA 0.484 4.823 4.340 -0.001 0.000 0.289 402 L C -0.128 176.930 176.870 0.313 0.000 1.046 402 L CA -0.292 54.634 54.840 0.144 0.000 0.816 402 L CB 0.510 42.544 42.059 -0.043 0.000 1.197 402 L HN 0.687 nan 8.230 nan 0.000 0.427 403 H N 5.539 124.736 119.070 0.210 0.000 2.552 403 H HA 0.415 4.970 4.556 -0.002 0.000 0.311 403 H C -0.689 174.708 175.328 0.115 0.000 1.071 403 H CA -0.756 55.399 56.048 0.179 0.000 1.307 403 H CB 1.321 31.193 29.762 0.184 0.000 1.416 403 H HN 0.398 nan 8.280 nan 0.000 0.464 404 L N 4.017 125.360 121.223 0.199 0.000 2.343 404 L HA 0.275 4.614 4.340 -0.001 0.000 0.278 404 L C -0.639 176.250 176.870 0.031 0.000 0.996 404 L CA -0.745 54.144 54.840 0.081 0.000 0.831 404 L CB 1.775 43.894 42.059 0.101 0.000 1.232 404 L HN 0.503 nan 8.230 nan 0.000 0.413 405 Q N 2.979 122.784 119.800 0.007 0.000 2.271 405 Q HA 0.631 4.970 4.340 -0.001 0.000 0.258 405 Q C -0.643 175.342 176.000 -0.025 0.000 0.936 405 Q CA -0.115 55.697 55.803 0.015 0.000 0.909 405 Q CB 2.254 31.020 28.738 0.047 0.000 1.253 405 Q HN 0.475 nan 8.270 nan 0.000 0.440 420 K N 5.954 126.287 120.400 -0.112 0.000 2.450 420 K HA 0.627 4.946 4.320 -0.001 0.000 0.257 420 K C -1.286 175.174 176.600 -0.232 0.000 0.953 420 K CA -0.572 55.516 56.287 -0.332 0.000 0.844 420 K CB 1.488 33.707 32.500 -0.468 0.000 1.103 420 K HN 0.574 nan 8.250 nan 0.000 0.429 421 I N 4.155 124.586 120.570 -0.232 0.000 2.396 421 I HA 0.061 4.231 4.170 -0.001 0.000 0.289 421 I C 0.699 176.737 176.117 -0.131 0.000 1.056 421 I CA -0.302 60.916 61.300 -0.138 0.000 1.365 421 I CB 0.742 38.677 38.000 -0.109 0.000 1.407 421 I HN 0.528 nan 8.210 nan 0.000 0.509 422 N N 4.437 123.092 118.700 -0.074 0.000 2.238 422 N HA 0.076 4.816 4.740 -0.001 0.000 0.222 422 N C -0.277 175.220 175.510 -0.020 0.000 1.133 422 N CA -0.082 52.944 53.050 -0.039 0.000 0.854 422 N CB 0.207 38.687 38.487 -0.012 0.000 1.041 422 N HN 0.550 nan 8.380 nan 0.000 0.510 423 D N 1.077 121.472 120.400 -0.008 0.000 2.362 423 D HA -0.052 4.587 4.640 -0.001 0.000 0.238 423 D C 0.972 177.301 176.300 0.047 0.000 1.212 423 D CA 0.175 54.185 54.000 0.017 0.000 0.902 423 D CB 1.309 42.127 40.800 0.031 0.000 1.180 423 D HN 0.102 nan 8.370 nan 0.000 0.445 424 R N 0.397 120.927 120.500 0.049 0.000 2.491 424 R HA 0.276 4.615 4.340 -0.001 0.000 0.283 424 R C -1.270 175.117 176.300 0.144 0.000 1.072 424 R CA -0.122 56.020 56.100 0.070 0.000 1.048 424 R CB 0.232 30.555 30.300 0.039 0.000 0.983 424 R HN 0.415 nan 8.270 nan 0.000 0.450 425 F N 3.285 123.214 119.950 -0.035 0.000 2.689 425 F HA 0.280 4.806 4.527 -0.001 0.000 0.332 425 F C -1.363 174.291 175.800 -0.243 0.000 1.209 425 F CA -0.593 57.370 58.000 -0.061 0.000 1.028 425 F CB 1.661 40.676 39.000 0.025 0.000 1.291 425 F HN 0.620 nan 8.300 nan 0.000 0.500 426 E N 6.247 125.868 120.200 -0.966 0.000 2.216 426 E HA 0.491 4.840 4.350 -0.001 0.000 0.279 426 E C -1.311 174.788 176.600 -0.834 0.000 0.997 426 E CA -0.767 54.808 56.400 -1.376 0.000 0.817 426 E CB 1.772 30.826 29.700 -1.076 0.000 1.096 426 E HN 0.444 nan 8.360 nan 0.000 0.393 427 F N 0.318 119.950 119.950 -0.530 0.000 2.576 427 F HA 0.691 5.217 4.527 -0.001 0.000 0.313 427 F C -2.798 173.093 175.800 0.151 0.000 1.078 427 F CA -3.017 54.962 58.000 -0.035 0.000 0.921 427 F CB 1.081 40.223 39.000 0.237 0.000 1.232 427 F HN 0.204 nan 8.300 nan 0.000 0.459 428 P HA 0.238 nan 4.420 nan 0.000 0.283 428 P C -0.276 177.277 177.300 0.422 0.000 1.271 428 P CA -0.341 62.919 63.100 0.266 0.000 0.841 428 P CB 2.401 34.217 31.700 0.193 0.000 1.122 429 E N 0.308 120.679 120.200 0.286 0.000 2.107 429 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 429 E C 0.080 176.895 176.600 0.358 0.000 0.982 429 E CA 0.910 57.495 56.400 0.308 0.000 0.809 429 E CB 0.264 30.090 29.700 0.211 0.000 0.756 429 E HN 0.456 nan 8.360 nan 0.000 0.459 430 Q N 0.537 120.511 119.800 0.290 0.000 2.331 430 Q HA 0.440 4.780 4.340 -0.001 0.000 0.267 430 Q C -1.602 174.537 176.000 0.232 0.000 1.006 430 Q CA -0.650 55.309 55.803 0.260 0.000 0.818 430 Q CB 2.342 31.172 28.738 0.154 0.000 1.276 430 Q HN 0.102 nan 8.270 nan 0.000 0.450 431 L N 4.972 126.324 121.223 0.215 0.000 2.342 431 L HA 0.577 4.916 4.340 -0.001 0.000 0.276 431 L C -2.748 174.153 176.870 0.051 0.000 0.997 431 L CA -1.841 53.031 54.840 0.054 0.000 0.838 431 L CB 1.547 43.451 42.059 -0.259 0.000 1.224 431 L HN 0.375 nan 8.230 nan 0.000 0.416 432 P HA 0.389 nan 4.420 nan 0.000 0.297 432 P C -0.205 177.131 177.300 0.061 0.000 1.331 432 P CA -0.114 63.022 63.100 0.060 0.000 0.803 432 P CB 1.079 32.809 31.700 0.050 0.000 0.929 433 L N 1.332 122.583 121.223 0.047 0.000 3.016 433 L HA 0.188 4.528 4.340 -0.001 0.000 0.267 433 L C 1.208 178.143 176.870 0.108 0.000 1.182 433 L CA -0.025 54.859 54.840 0.073 0.000 0.997 433 L CB 0.028 41.937 42.059 -0.250 0.000 1.354 433 L HN 0.218 nan 8.230 nan 0.000 0.569 434 D N 1.602 122.029 120.400 0.046 0.000 2.149 434 D HA -0.233 4.406 4.640 -0.001 0.000 0.194 434 D C 1.752 178.031 176.300 -0.035 0.000 1.001 434 D CA 1.563 55.576 54.000 0.021 0.000 0.849 434 D CB 0.221 41.024 40.800 0.005 0.000 0.939 434 D HN 0.400 nan 8.370 nan 0.000 0.449 435 E N -0.933 119.165 120.200 -0.171 0.000 2.219 435 E HA -0.183 4.166 4.350 -0.001 0.000 0.198 435 E C 1.440 177.780 176.600 -0.433 0.000 0.998 435 E CA 0.663 56.841 56.400 -0.369 0.000 0.818 435 E CB -0.190 29.135 29.700 -0.625 0.000 0.741 435 E HN 0.418 nan 8.360 nan 0.000 0.477 436 F N 0.178 120.162 119.950 0.056 0.000 2.727 436 F HA 0.191 4.717 4.527 -0.001 0.000 0.302 436 F C 0.691 176.630 175.800 0.232 0.000 1.097 436 F CA -0.169 57.921 58.000 0.151 0.000 1.330 436 F CB 0.271 39.362 39.000 0.152 0.000 1.084 436 F HN -0.162 nan 8.300 nan 0.000 0.578 437 L N 0.333 121.707 121.223 0.251 0.000 2.343 437 L HA 0.236 4.575 4.340 -0.001 0.000 0.275 437 L C 1.640 178.617 176.870 0.179 0.000 1.056 437 L CA -0.271 54.714 54.840 0.241 0.000 0.804 437 L CB 1.464 43.621 42.059 0.164 0.000 1.203 437 L HN 0.042 nan 8.230 nan 0.000 0.440 438 Q N 1.915 121.827 119.800 0.187 0.000 2.084 438 Q HA -0.090 4.249 4.340 -0.001 0.000 0.202 438 Q C 0.297 176.359 176.000 0.103 0.000 0.978 438 Q CA 1.567 57.461 55.803 0.151 0.000 0.844 438 Q CB 0.381 29.224 28.738 0.175 0.000 0.898 438 Q HN 0.460 nan 8.270 nan 0.000 0.426 439 K N 0.934 121.393 120.400 0.099 0.000 2.578 439 K HA 0.179 4.498 4.320 -0.001 0.000 0.250 439 K C -1.066 175.573 176.600 0.064 0.000 0.955 439 K CA -0.315 56.013 56.287 0.068 0.000 0.825 439 K CB 1.533 34.069 32.500 0.060 0.000 1.151 439 K HN 0.179 nan 8.250 nan 0.000 0.432 440 T N -0.221 114.362 114.554 0.047 0.000 2.788 440 T HA 0.210 4.559 4.350 -0.001 0.000 0.287 440 T C -0.130 174.588 174.700 0.030 0.000 1.007 440 T CA -0.498 61.626 62.100 0.039 0.000 1.005 440 T CB 1.079 69.961 68.868 0.024 0.000 1.012 440 T HN 0.476 nan 8.240 nan 0.000 0.530 441 D N 0.925 121.339 120.400 0.024 0.000 2.471 441 D HA 0.376 5.015 4.640 -0.001 0.000 0.245 441 D C -1.867 174.436 176.300 0.005 0.000 1.116 441 D CA -2.432 51.576 54.000 0.014 0.000 0.853 441 D CB 1.853 42.661 40.800 0.013 0.000 1.123 441 D HN 0.174 nan 8.370 nan 0.000 0.540 442 P HA -0.109 nan 4.420 nan 0.000 0.217 442 P C 0.576 177.872 177.300 -0.007 0.000 1.148 442 P CA 1.331 64.430 63.100 -0.002 0.000 0.828 442 P CB 0.377 32.076 31.700 -0.002 0.000 0.783 443 K N -1.893 118.502 120.400 -0.008 0.000 2.379 443 K HA 0.061 4.380 4.320 -0.001 0.000 0.194 443 K C 0.234 176.822 176.600 -0.020 0.000 1.031 443 K CA 0.430 56.708 56.287 -0.014 0.000 1.037 443 K CB 0.176 32.668 32.500 -0.013 0.000 0.824 443 K HN 0.035 nan 8.250 nan 0.000 0.516 444 D N 1.081 121.470 120.400 -0.018 0.000 2.517 444 D HA 0.192 4.831 4.640 -0.001 0.000 0.263 444 D C -2.869 173.418 176.300 -0.022 0.000 1.233 444 D CA -2.264 51.719 54.000 -0.029 0.000 0.849 444 D CB 0.900 41.683 40.800 -0.029 0.000 1.261 444 D HN -0.198 nan 8.370 nan 0.000 0.516 445 P HA 0.227 nan 4.420 nan 0.000 0.267 445 P C -0.364 176.926 177.300 -0.017 0.000 1.200 445 P CA -0.329 62.764 63.100 -0.013 0.000 0.772 445 P CB 0.880 32.569 31.700 -0.017 0.000 0.855 446 A N 2.878 125.716 122.820 0.030 0.000 3.077 446 A HA 0.118 4.437 4.320 -0.001 0.000 0.255 446 A C 0.030 177.688 177.584 0.123 0.000 1.728 446 A CA -0.192 51.906 52.037 0.102 0.000 1.383 446 A CB -1.287 17.812 19.000 0.166 0.000 1.097 446 A HN 0.399 nan 8.150 nan 0.000 0.634 447 N N 0.691 119.373 118.700 -0.030 0.000 2.426 447 N HA 0.435 5.174 4.740 -0.001 0.000 0.275 447 N C -1.383 174.036 175.510 -0.151 0.000 1.019 447 N CA 0.184 53.234 53.050 -0.000 0.000 0.941 447 N CB 1.017 39.492 38.487 -0.020 0.000 1.123 447 N HN 0.399 nan 8.380 nan 0.000 0.486 448 Y N 1.097 121.412 120.300 0.024 0.000 2.446 448 Y HA 0.471 5.020 4.550 -0.002 0.000 0.338 448 Y C 0.312 176.375 175.900 0.273 0.000 1.055 448 Y CA -0.790 57.380 58.100 0.117 0.000 1.101 448 Y CB 1.576 40.076 38.460 0.066 0.000 1.221 448 Y HN 0.262 nan 8.280 nan 0.000 0.460 449 I N 4.040 124.826 120.570 0.360 0.000 2.378 449 I HA 0.159 4.328 4.170 -0.001 0.000 0.291 449 I C -0.513 175.762 176.117 0.264 0.000 0.992 449 I CA -0.956 60.517 61.300 0.288 0.000 1.154 449 I CB 1.368 39.433 38.000 0.108 0.000 1.315 449 I HN 0.452 nan 8.210 nan 0.000 0.448 450 L N 7.152 128.475 121.223 0.167 0.000 2.534 450 L HA 0.016 4.355 4.340 -0.001 0.000 0.271 450 L C 1.264 178.169 176.870 0.059 0.000 1.178 450 L CA 1.041 55.790 54.840 -0.153 0.000 0.907 450 L CB -0.223 41.884 42.059 0.080 0.000 1.164 450 L HN 0.578 nan 8.230 nan 0.000 0.482 451 H N 4.190 123.176 119.070 -0.140 0.000 2.422 451 H HA 0.460 5.015 4.556 -0.002 0.000 0.303 451 H C -0.082 175.155 175.328 -0.152 0.000 1.033 451 H CA 0.362 56.308 56.048 -0.170 0.000 1.335 451 H CB 0.856 30.561 29.762 -0.094 0.000 1.458 451 H HN 0.663 nan 8.280 nan 0.000 0.556 452 A N 0.932 123.748 122.820 -0.006 0.000 2.515 452 A HA 0.537 4.856 4.320 -0.001 0.000 0.298 452 A C -1.517 176.139 177.584 0.121 0.000 1.059 452 A CA -0.505 51.553 52.037 0.036 0.000 0.698 452 A CB 2.145 21.103 19.000 -0.069 0.000 1.289 452 A HN 0.063 nan 8.150 nan 0.000 0.404 453 V N 3.348 123.395 119.914 0.222 0.000 2.380 453 V HA 0.286 4.405 4.120 -0.001 0.000 0.286 453 V C -0.599 175.561 176.094 0.109 0.000 1.015 453 V CA -0.472 61.890 62.300 0.104 0.000 0.834 453 V CB 1.230 33.162 31.823 0.182 0.000 1.009 453 V HN 0.739 nan 8.190 nan 0.000 0.428 454 L N 5.631 126.794 121.223 -0.099 0.000 2.315 454 L HA 0.450 4.789 4.340 -0.001 0.000 0.283 454 L C -0.036 176.713 176.870 -0.203 0.000 1.089 454 L CA 0.247 54.968 54.840 -0.198 0.000 0.833 454 L CB 1.143 42.882 42.059 -0.533 0.000 1.170 454 L HN 0.356 nan 8.230 nan 0.000 0.442 455 V N 3.402 123.425 119.914 0.182 0.000 2.769 455 V HA 0.477 4.597 4.120 -0.001 0.000 0.312 455 V C -0.132 176.267 176.094 0.508 0.000 1.058 455 V CA -0.760 61.756 62.300 0.361 0.000 0.952 455 V CB 2.320 34.384 31.823 0.402 0.000 1.019 455 V HN 0.689 nan 8.190 nan 0.000 0.445 456 H N 1.835 121.110 119.070 0.340 0.000 2.771 456 H HA 0.583 5.138 4.556 -0.002 0.000 0.361 456 H C -1.375 173.992 175.328 0.065 0.000 1.108 456 H CA -0.245 55.820 56.048 0.028 0.000 1.201 456 H CB 2.328 32.021 29.762 -0.115 0.000 1.681 456 H HN 0.623 nan 8.280 nan 0.000 0.534 457 S N 2.295 117.699 115.700 -0.493 0.000 2.503 457 S HA 0.769 5.238 4.470 -0.001 0.000 0.301 457 S C -0.602 173.754 174.600 -0.406 0.000 1.087 457 S CA 0.331 58.401 58.200 -0.216 0.000 1.042 457 S CB 1.240 64.420 63.200 -0.033 0.000 1.043 457 S HN 1.189 nan 8.310 nan 0.000 0.489 458 G N 2.866 111.618 108.800 -0.079 0.000 2.402 458 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.666 458 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.666 458 G C -0.289 174.671 174.900 0.100 0.000 1.402 458 G CA -0.591 44.509 45.100 0.001 0.000 0.920 458 G HN 0.575 nan 8.290 nan 0.000 0.651 459 D N -0.368 120.053 120.400 0.035 0.000 2.310 459 D HA -0.021 4.619 4.640 -0.001 0.000 0.212 459 D C 1.551 177.777 176.300 -0.125 0.000 0.965 459 D CA 1.627 55.611 54.000 -0.026 0.000 0.879 459 D CB 0.367 41.143 40.800 -0.041 0.000 0.921 459 D HN 0.438 nan 8.370 nan 0.000 0.510 460 N N -1.489 117.131 118.700 -0.134 0.000 2.595 460 N HA -0.130 4.609 4.740 -0.001 0.000 0.337 460 N C -0.946 174.521 175.510 -0.071 0.000 0.708 460 N CA -0.196 52.704 53.050 -0.251 0.000 1.684 460 N CB -0.222 37.857 38.487 -0.680 0.000 1.640 460 N HN 0.048 nan 8.380 nan 0.000 1.759 461 H N 1.466 120.644 119.070 0.180 0.000 2.911 461 H HA 0.592 5.147 4.556 -0.002 0.000 0.273 461 H C 1.153 176.587 175.328 0.176 0.000 1.157 461 H CA 0.506 56.654 56.048 0.168 0.000 1.402 461 H CB 0.384 30.211 29.762 0.109 0.000 1.463 461 H HN 0.808 nan 8.280 nan 0.000 0.475 462 G N 1.937 110.905 108.800 0.280 0.000 2.254 462 G HA2 0.263 4.222 3.960 -0.001 0.000 0.193 462 G HA3 0.263 4.222 3.960 -0.001 0.000 0.193 462 G C 0.079 175.148 174.900 0.283 0.000 1.233 462 G CA 0.009 45.254 45.100 0.242 0.000 1.290 462 G HN 1.345 nan 8.290 nan 0.000 0.517 463 G N -0.793 108.083 108.800 0.126 0.000 2.782 463 G HA2 0.373 4.332 3.960 -0.001 0.000 0.228 463 G HA3 0.373 4.332 3.960 -0.001 0.000 0.228 463 G C -0.444 174.433 174.900 -0.038 0.000 1.372 463 G CA 0.931 45.974 45.100 -0.095 0.000 0.862 463 G HN 2.416 nan 8.290 nan 0.000 0.547 464 H N -0.972 117.896 119.070 -0.337 0.000 2.622 464 H HA 0.741 5.297 4.556 -0.001 0.000 0.363 464 H C -1.030 174.202 175.328 -0.160 0.000 1.151 464 H CA -0.950 55.039 56.048 -0.099 0.000 1.184 464 H CB 1.136 30.872 29.762 -0.045 0.000 1.643 464 H HN 0.555 nan 8.280 nan 0.000 0.531 465 Y N 2.924 122.978 120.300 -0.409 0.000 2.377 465 Y HA 0.575 5.125 4.550 -0.001 0.000 0.339 465 Y C -0.542 175.154 175.900 -0.340 0.000 1.011 465 Y CA -0.626 57.366 58.100 -0.180 0.000 1.093 465 Y CB 1.648 40.115 38.460 0.013 0.000 1.201 465 Y HN 0.370 nan 8.280 nan 0.000 0.455 466 V N 3.093 123.036 119.914 0.049 0.000 3.087 466 V HA 0.577 4.697 4.120 -0.001 0.000 0.306 466 V C -1.397 174.749 176.094 0.087 0.000 1.187 466 V CA -0.976 61.323 62.300 -0.001 0.000 0.999 466 V CB 2.625 34.407 31.823 -0.068 0.000 1.049 466 V HN 0.450 nan 8.190 nan 0.000 0.431 467 V N 3.397 123.332 119.914 0.035 0.000 2.638 467 V HA 0.671 4.790 4.120 -0.001 0.000 0.306 467 V C -1.768 174.386 176.094 0.099 0.000 1.052 467 V CA -0.316 62.044 62.300 0.101 0.000 0.885 467 V CB 1.858 33.738 31.823 0.095 0.000 0.999 467 V HN 0.748 nan 8.190 nan 0.000 0.424 468 Y N 6.203 126.678 120.300 0.293 0.000 2.361 468 Y HA 0.820 5.370 4.550 -0.001 0.000 0.332 468 Y C -0.017 176.154 175.900 0.451 0.000 1.101 468 Y CA -0.605 57.751 58.100 0.427 0.000 1.137 468 Y CB 1.858 40.546 38.460 0.380 0.000 1.207 468 Y HN 0.523 nan 8.280 nan 0.000 0.463 469 L N 2.769 124.306 121.223 0.524 0.000 2.518 469 L HA 0.429 4.768 4.340 -0.001 0.000 0.257 469 L C -1.036 175.559 176.870 -0.459 0.000 0.980 469 L CA -0.901 53.869 54.840 -0.117 0.000 0.837 469 L CB 2.254 44.125 42.059 -0.313 0.000 1.410 469 L HN 0.688 nan 8.230 nan 0.000 0.410 470 N N 0.309 118.401 118.700 -1.013 0.000 2.841 470 N HA 0.274 5.013 4.740 -0.001 0.000 0.257 470 N C -2.642 172.528 175.510 -0.565 0.000 1.396 470 N CA -1.591 50.939 53.050 -0.868 0.000 0.823 470 N CB 1.515 39.197 38.487 -1.341 0.000 1.162 470 N HN 0.186 nan 8.380 nan 0.000 0.503 471 P HA -0.210 nan 4.420 nan 0.000 0.219 471 P C 0.958 178.145 177.300 -0.189 0.000 1.158 471 P CA 1.877 64.603 63.100 -0.623 0.000 0.895 471 P CB 0.310 31.270 31.700 -1.234 0.000 0.792 472 K N -2.375 117.930 120.400 -0.158 0.000 2.459 472 K HA 0.165 4.484 4.320 -0.001 0.000 0.193 472 K C 1.113 177.664 176.600 -0.083 0.000 1.030 472 K CA 0.722 56.961 56.287 -0.079 0.000 1.026 472 K CB -0.357 32.118 32.500 -0.042 0.000 0.809 472 K HN 0.198 nan 8.250 nan 0.000 0.504 473 G N 3.556 112.297 108.800 -0.099 0.000 2.198 473 G HA2 -0.230 3.729 3.960 -0.001 0.000 0.260 473 G HA3 -0.230 3.729 3.960 -0.001 0.000 0.260 473 G C 0.003 174.851 174.900 -0.088 0.000 1.025 473 G CA 0.720 45.765 45.100 -0.092 0.000 0.769 473 G HN 0.531 nan 8.290 nan 0.000 0.507 474 D N -1.279 119.060 120.400 -0.100 0.000 2.424 474 D HA 0.413 5.052 4.640 -0.001 0.000 0.220 474 D C 1.683 177.963 176.300 -0.034 0.000 1.150 474 D CA 0.134 54.103 54.000 -0.052 0.000 0.831 474 D CB -0.347 40.431 40.800 -0.035 0.000 0.981 474 D HN 1.416 nan 8.370 nan 0.000 0.500 475 G N 0.653 109.407 108.800 -0.076 0.000 2.184 475 G HA2 -0.335 3.624 3.960 -0.001 0.000 0.264 475 G HA3 -0.335 3.624 3.960 -0.001 0.000 0.264 475 G C 0.246 175.198 174.900 0.087 0.000 0.975 475 G CA 0.109 45.238 45.100 0.047 0.000 0.642 475 G HN 0.422 nan 8.290 nan 0.000 0.536 476 K N 0.367 120.740 120.400 -0.045 0.000 2.244 476 K HA 0.335 4.654 4.320 -0.001 0.000 0.263 476 K C -0.241 176.355 176.600 -0.006 0.000 1.103 476 K CA -0.690 55.620 56.287 0.039 0.000 0.966 476 K CB 0.241 32.756 32.500 0.025 0.000 1.429 476 K HN 0.279 nan 8.250 nan 0.000 0.434 477 W N 1.937 123.268 121.300 0.052 0.000 2.237 477 W HA 0.209 4.869 4.660 -0.001 0.000 0.335 477 W C 0.328 176.901 176.519 0.091 0.000 1.230 477 W CA -0.336 57.056 57.345 0.078 0.000 1.253 477 W CB 0.722 30.233 29.460 0.085 0.000 1.129 477 W HN 0.356 nan 8.180 nan 0.000 0.590 478 C N 1.916 121.422 119.300 0.343 0.000 2.898 478 C HA 0.466 4.926 4.460 -0.001 0.000 0.304 478 C C -0.331 174.728 174.990 0.114 0.000 1.237 478 C CA -1.428 57.665 59.018 0.126 0.000 1.529 478 C CB 1.817 29.500 27.740 -0.096 0.000 2.021 478 C HN 0.592 nan 8.230 nan 0.000 0.474 479 K N 1.593 121.926 120.400 -0.111 0.000 2.265 479 K HA 0.603 4.922 4.320 -0.001 0.000 0.267 479 K C -1.732 174.655 176.600 -0.355 0.000 0.994 479 K CA -0.232 55.912 56.287 -0.238 0.000 0.860 479 K CB 0.515 32.904 32.500 -0.185 0.000 1.099 479 K HN 0.566 nan 8.250 nan 0.000 0.448 480 F N 3.303 123.175 119.950 -0.129 0.000 2.293 480 F HA 0.179 4.705 4.527 -0.001 0.000 0.370 480 F C 0.133 175.900 175.800 -0.055 0.000 1.090 480 F CA -0.842 57.135 58.000 -0.039 0.000 1.133 480 F CB 0.993 40.004 39.000 0.017 0.000 1.360 480 F HN 0.420 nan 8.300 nan 0.000 0.489 481 D N 4.510 124.962 120.400 0.086 0.000 2.479 481 D HA 0.155 4.795 4.640 -0.001 0.000 0.247 481 D C 0.437 176.808 176.300 0.117 0.000 1.119 481 D CA 0.135 54.192 54.000 0.094 0.000 0.922 481 D CB 0.254 41.119 40.800 0.109 0.000 1.014 481 D HN 0.536 nan 8.370 nan 0.000 0.510 482 D N 1.810 122.279 120.400 0.115 0.000 4.334 482 D HA -0.283 4.356 4.640 -0.001 0.000 0.183 482 D C 0.894 177.251 176.300 0.096 0.000 0.667 482 D CA 1.961 56.019 54.000 0.096 0.000 1.106 482 D CB -0.676 40.180 40.800 0.094 0.000 0.544 482 D HN 0.644 nan 8.370 nan 0.000 0.458 483 D N 1.260 121.705 120.400 0.075 0.000 2.350 483 D HA 0.062 4.702 4.640 -0.001 0.000 0.213 483 D C 0.632 176.962 176.300 0.051 0.000 1.031 483 D CA 0.286 54.322 54.000 0.060 0.000 0.861 483 D CB 0.089 40.915 40.800 0.043 0.000 0.926 483 D HN 0.226 nan 8.370 nan 0.000 0.520 484 V N 1.370 121.313 119.914 0.048 0.000 2.384 484 V HA 0.360 4.479 4.120 -0.001 0.000 0.287 484 V C -0.127 175.945 176.094 -0.037 0.000 1.020 484 V CA -0.917 61.391 62.300 0.013 0.000 0.850 484 V CB 1.947 33.783 31.823 0.021 0.000 0.987 484 V HN -0.097 nan 8.190 nan 0.000 0.436 485 V N 4.502 124.352 119.914 -0.107 0.000 2.448 485 V HA 0.787 4.906 4.120 -0.001 0.000 0.295 485 V C -0.070 175.852 176.094 -0.287 0.000 1.025 485 V CA -0.244 61.882 62.300 -0.290 0.000 0.859 485 V CB 1.953 33.586 31.823 -0.317 0.000 0.988 485 V HN 1.030 nan 8.190 nan 0.000 0.431 486 S N 4.607 120.149 115.700 -0.263 0.000 2.536 486 S HA 0.630 5.099 4.470 -0.001 0.000 0.271 486 S C -0.694 173.901 174.600 -0.009 0.000 1.134 486 S CA -1.126 56.996 58.200 -0.130 0.000 0.897 486 S CB 1.835 65.076 63.200 0.069 0.000 1.094 486 S HN 0.572 nan 8.310 nan 0.000 0.473 487 R N 0.487 121.091 120.500 0.173 0.000 2.756 487 R HA 0.425 4.764 4.340 -0.001 0.000 0.264 487 R C 0.262 176.666 176.300 0.173 0.000 1.026 487 R CA 0.363 56.582 56.100 0.198 0.000 1.121 487 R CB 0.074 30.541 30.300 0.278 0.000 0.999 487 R HN 0.975 nan 8.270 nan 0.000 0.449 488 C N -1.520 117.888 119.300 0.180 0.000 3.340 488 C HA 0.600 5.060 4.460 -0.001 0.000 0.333 488 C C 0.414 175.471 174.990 0.111 0.000 1.464 488 C CA -1.060 58.047 59.018 0.147 0.000 1.337 488 C CB 1.208 29.073 27.740 0.208 0.000 1.740 488 C HN 0.892 nan 8.230 nan 0.000 0.450 489 T N -1.059 113.499 114.554 0.006 0.000 2.874 489 T HA 0.357 4.706 4.350 -0.001 0.000 0.281 489 T C 0.713 175.301 174.700 -0.188 0.000 0.994 489 T CA -0.391 61.672 62.100 -0.062 0.000 1.015 489 T CB 0.833 69.628 68.868 -0.121 0.000 1.028 489 T HN 0.830 nan 8.240 nan 0.000 0.523 490 K N 0.314 120.595 120.400 -0.199 0.000 2.152 490 K HA -0.142 4.177 4.320 -0.001 0.000 0.206 490 K C 2.086 178.351 176.600 -0.558 0.000 1.048 490 K CA 1.595 57.627 56.287 -0.425 0.000 0.933 490 K CB -0.082 32.303 32.500 -0.191 0.000 0.721 490 K HN 0.650 nan 8.250 nan 0.000 0.447 491 E N 0.614 120.535 120.200 -0.466 0.000 2.047 491 E HA -0.206 4.143 4.350 -0.001 0.000 0.191 491 E C 1.782 177.852 176.600 -0.883 0.000 0.987 491 E CA 1.247 57.286 56.400 -0.601 0.000 0.799 491 E CB -0.049 29.322 29.700 -0.548 0.000 0.752 491 E HN 0.348 nan 8.360 nan 0.000 0.449 492 E N 0.327 120.025 120.200 -0.836 0.000 2.153 492 E HA -0.180 4.170 4.350 -0.001 0.000 0.194 492 E C 1.739 177.861 176.600 -0.796 0.000 0.988 492 E CA 1.202 57.176 56.400 -0.710 0.000 0.811 492 E CB -0.069 29.444 29.700 -0.311 0.000 0.746 492 E HN 0.249 nan 8.360 nan 0.000 0.466 493 A N 0.031 122.309 122.820 -0.903 0.000 2.030 493 A HA 0.122 4.441 4.320 -0.001 0.000 0.215 493 A C 1.799 178.879 177.584 -0.839 0.000 1.164 493 A CA 0.586 51.904 52.037 -1.198 0.000 0.697 493 A CB 0.013 18.283 19.000 -1.217 0.000 0.827 493 A HN 0.299 nan 8.150 nan 0.000 0.457 494 I N -1.939 118.201 120.570 -0.716 0.000 4.412 494 I HA 0.084 4.253 4.170 -0.001 0.000 0.236 494 I C 2.078 177.737 176.117 -0.762 0.000 1.046 494 I CA 0.209 61.187 61.300 -0.535 0.000 1.677 494 I CB -0.483 37.212 38.000 -0.509 0.000 1.542 494 I HN 0.052 nan 8.210 nan 0.000 0.459 495 E N 0.813 120.468 120.200 -0.908 0.000 2.130 495 E HA -0.250 4.099 4.350 -0.001 0.000 0.196 495 E C 1.957 178.182 176.600 -0.625 0.000 0.998 495 E CA 1.453 57.112 56.400 -1.236 0.000 0.806 495 E CB -0.337 28.987 29.700 -0.626 0.000 0.738 495 E HN 0.379 nan 8.360 nan 0.000 0.459 496 H N -0.246 118.548 119.070 -0.459 0.000 2.561 496 H HA 0.066 4.621 4.556 -0.001 0.000 0.278 496 H C 0.553 175.865 175.328 -0.028 0.000 1.014 496 H CA 0.691 56.617 56.048 -0.204 0.000 1.211 496 H CB 0.045 29.688 29.762 -0.200 0.000 1.365 496 H HN 0.090 nan 8.280 nan 0.000 0.594 497 N N -0.531 118.209 118.700 0.067 0.000 2.234 497 N HA 0.007 4.746 4.740 -0.001 0.000 0.227 497 N C 0.734 176.550 175.510 0.510 0.000 1.151 497 N CA -0.011 53.222 53.050 0.305 0.000 0.865 497 N CB 0.267 38.944 38.487 0.316 0.000 1.066 497 N HN 0.492 nan 8.380 nan 0.000 0.515 498 Y N 0.770 121.172 120.300 0.170 0.000 2.337 498 Y HA 0.025 4.574 4.550 -0.002 0.000 0.293 498 Y C 1.817 177.750 175.900 0.054 0.000 1.123 498 Y CA 0.227 58.401 58.100 0.123 0.000 1.201 498 Y CB 0.366 38.815 38.460 -0.019 0.000 1.011 498 Y HN 0.105 nan 8.280 nan 0.000 0.545 499 G N -0.259 108.536 108.800 -0.007 0.000 2.627 499 G HA2 0.182 4.142 3.960 -0.001 0.000 0.214 499 G HA3 0.182 4.142 3.960 -0.001 0.000 0.214 499 G C -0.015 174.639 174.900 -0.410 0.000 1.331 499 G CA -0.666 44.199 45.100 -0.393 0.000 0.891 499 G HN 0.955 nan 8.290 nan 0.000 0.539 500 G N -1.712 106.926 108.800 -0.269 0.000 2.250 500 G HA2 0.371 4.330 3.960 -0.001 0.000 0.189 500 G HA3 0.371 4.330 3.960 -0.001 0.000 0.189 500 G C 0.277 175.193 174.900 0.026 0.000 1.298 500 G CA 0.735 45.785 45.100 -0.083 0.000 1.246 500 G HN 2.218 nan 8.290 nan 0.000 0.513 510 C N 0.034 119.518 119.300 0.307 0.000 2.448 510 C HA 0.106 4.565 4.460 -0.001 0.000 0.280 510 C C 0.661 175.800 174.990 0.248 0.000 1.398 510 C CA 1.233 60.373 59.018 0.203 0.000 1.774 510 C CB -1.092 26.718 27.740 0.117 0.000 1.888 510 C HN 0.666 nan 8.230 nan 0.000 0.519 511 T N 4.125 118.904 114.554 0.376 0.000 2.747 511 T HA 0.337 4.686 4.350 -0.001 0.000 0.301 511 T C -0.078 174.863 174.700 0.402 0.000 0.952 511 T CA -0.008 62.274 62.100 0.304 0.000 0.983 511 T CB -0.106 68.853 68.868 0.151 0.000 0.930 511 T HN 0.693 nan 8.240 nan 0.000 0.494 512 N N 0.758 119.657 118.700 0.332 0.000 2.934 512 N HA 0.588 5.327 4.740 -0.001 0.000 0.253 512 N C -1.409 174.307 175.510 0.343 0.000 1.466 512 N CA -1.217 52.034 53.050 0.335 0.000 0.858 512 N CB 1.639 40.281 38.487 0.258 0.000 1.459 512 N HN 0.493 nan 8.380 nan 0.000 0.532 513 A N -0.048 122.965 122.820 0.322 0.000 2.327 513 A HA 0.578 4.897 4.320 -0.001 0.000 0.283 513 A C -0.991 176.706 177.584 0.190 0.000 1.127 513 A CA -0.430 51.724 52.037 0.194 0.000 0.810 513 A CB -0.178 18.834 19.000 0.021 0.000 1.066 513 A HN 0.651 nan 8.150 nan 0.000 0.492 517 V N 1.709 121.656 119.914 0.056 0.000 2.444 517 V HA 0.537 4.656 4.120 -0.001 0.000 0.294 517 V C -1.323 174.843 176.094 0.121 0.000 1.022 517 V CA -0.518 61.911 62.300 0.216 0.000 0.850 517 V CB 1.757 33.733 31.823 0.256 0.000 0.992 517 V HN 0.445 nan 8.190 nan 0.000 0.426 518 Y N 4.297 124.750 120.300 0.256 0.000 2.446 518 Y HA 0.678 5.227 4.550 -0.001 0.000 0.345 518 Y C 0.083 176.165 175.900 0.304 0.000 0.984 518 Y CA -0.730 57.541 58.100 0.286 0.000 1.058 518 Y CB 2.062 40.697 38.460 0.292 0.000 1.220 518 Y HN 0.442 nan 8.280 nan 0.000 0.455 519 I N 3.082 123.851 120.570 0.330 0.000 2.433 519 I HA 0.401 4.570 4.170 -0.001 0.000 0.292 519 I C -0.104 175.979 176.117 -0.057 0.000 1.001 519 I CA -1.072 60.295 61.300 0.110 0.000 1.119 519 I CB 1.754 39.679 38.000 -0.124 0.000 1.289 519 I HN 0.475 nan 8.210 nan 0.000 0.438 520 R N 4.419 124.715 120.500 -0.340 0.000 2.522 520 R HA -0.032 4.307 4.340 -0.001 0.000 0.284 520 R C 1.234 177.299 176.300 -0.392 0.000 1.032 520 R CA 0.275 55.881 56.100 -0.823 0.000 1.049 520 R CB 0.545 30.410 30.300 -0.725 0.000 0.956 520 R HN 0.707 nan 8.270 nan 0.000 0.422 521 E N 1.733 121.729 120.200 -0.340 0.000 2.114 521 E HA -0.251 4.098 4.350 -0.001 0.000 0.199 521 E C 0.978 177.484 176.600 -0.157 0.000 1.008 521 E CA 2.100 58.390 56.400 -0.182 0.000 0.810 521 E CB 0.094 29.714 29.700 -0.134 0.000 0.739 521 E HN 0.769 nan 8.360 nan 0.000 0.456 522 S N -0.889 114.707 115.700 -0.174 0.000 2.660 522 S HA 0.072 4.541 4.470 -0.001 0.000 0.223 522 S C 1.158 175.682 174.600 -0.125 0.000 0.963 522 S CA 0.134 58.257 58.200 -0.129 0.000 0.932 522 S CB 0.339 63.471 63.200 -0.113 0.000 0.775 522 S HN 0.093 nan 8.310 nan 0.000 0.531 523 K N 0.133 120.443 120.400 -0.150 0.000 2.521 523 K HA 0.361 4.680 4.320 -0.001 0.000 0.213 523 K C 1.409 177.922 176.600 -0.145 0.000 1.223 523 K CA -0.246 55.957 56.287 -0.140 0.000 1.013 523 K CB -0.240 32.168 32.500 -0.153 0.000 1.017 523 K HN 0.262 nan 8.250 nan 0.000 0.591 524 L N 1.423 122.556 121.223 -0.150 0.000 1.997 524 L HA -0.269 4.071 4.340 -0.001 0.000 0.216 524 L C 1.781 178.568 176.870 -0.138 0.000 1.074 524 L CA 1.790 56.536 54.840 -0.155 0.000 0.763 524 L CB -0.307 41.673 42.059 -0.132 0.000 0.890 524 L HN 0.107 nan 8.230 nan 0.000 0.434 525 S N -1.013 114.623 115.700 -0.107 0.000 2.399 525 S HA -0.219 4.250 4.470 -0.001 0.000 0.231 525 S C 1.715 176.264 174.600 -0.084 0.000 1.022 525 S CA 1.458 59.606 58.200 -0.086 0.000 0.983 525 S CB -0.083 63.077 63.200 -0.067 0.000 0.803 525 S HN 0.471 nan 8.310 nan 0.000 0.480 526 E N 0.853 120.999 120.200 -0.091 0.000 2.033 526 E HA -0.084 4.266 4.350 -0.001 0.000 0.189 526 E C 1.985 178.524 176.600 -0.103 0.000 0.979 526 E CA 0.936 57.285 56.400 -0.085 0.000 0.802 526 E CB -0.044 29.605 29.700 -0.085 0.000 0.763 526 E HN 0.246 nan 8.360 nan 0.000 0.449 527 V N 1.695 121.530 119.914 -0.132 0.000 2.332 527 V HA -0.247 3.872 4.120 -0.001 0.000 0.248 527 V C 2.158 178.161 176.094 -0.152 0.000 1.055 527 V CA 1.467 63.672 62.300 -0.158 0.000 1.038 527 V CB -0.359 31.342 31.823 -0.203 0.000 0.651 527 V HN 0.364 nan 8.190 nan 0.000 0.450 528 L N 1.166 122.298 121.223 -0.151 0.000 2.688 528 L HA 0.154 4.494 4.340 -0.001 0.000 0.234 528 L C 1.023 177.841 176.870 -0.087 0.000 1.192 528 L CA -0.256 54.507 54.840 -0.129 0.000 0.984 528 L CB -0.739 41.233 42.059 -0.146 0.000 1.232 528 L HN 0.553 nan 8.230 nan 0.000 0.465 529 Q N 0.702 120.455 119.800 -0.078 0.000 2.369 529 Q HA 0.262 4.601 4.340 -0.001 0.000 0.295 529 Q C 0.228 176.205 176.000 -0.038 0.000 1.075 529 Q CA -0.088 55.684 55.803 -0.051 0.000 0.941 529 Q CB 0.696 29.408 28.738 -0.044 0.000 1.260 529 Q HN 0.227 nan 8.270 nan 0.000 0.417 530 A N 2.758 125.569 122.820 -0.016 0.000 2.462 530 A HA 0.404 4.723 4.320 -0.001 0.000 0.243 530 A C -0.341 177.252 177.584 0.016 0.000 1.076 530 A CA -0.599 51.439 52.037 0.002 0.000 0.773 530 A CB 0.574 19.584 19.000 0.017 0.000 1.010 530 A HN 0.561 nan 8.150 nan 0.000 0.493 531 V N 3.247 123.173 119.914 0.020 0.000 2.409 531 V HA 0.556 4.675 4.120 -0.001 0.000 0.291 531 V C 0.595 176.736 176.094 0.078 0.000 1.020 531 V CA 0.084 62.419 62.300 0.059 0.000 0.848 531 V CB 1.232 33.081 31.823 0.043 0.000 0.990 531 V HN 1.182 nan 8.190 nan 0.000 0.430 532 T N -0.413 114.202 114.554 0.102 0.000 2.841 532 T HA 0.392 4.741 4.350 -0.001 0.000 0.276 532 T C 0.461 175.203 174.700 0.071 0.000 1.003 532 T CA -0.626 61.520 62.100 0.076 0.000 0.995 532 T CB 1.652 70.582 68.868 0.103 0.000 1.260 532 T HN 0.383 nan 8.240 nan 0.000 0.581 533 D N -0.553 119.844 120.400 -0.006 0.000 2.312 533 D HA -0.027 4.612 4.640 -0.001 0.000 0.211 533 D C 1.738 178.027 176.300 -0.018 0.000 0.964 533 D CA 0.718 54.715 54.000 -0.004 0.000 0.877 533 D CB -0.207 40.579 40.800 -0.024 0.000 0.924 533 D HN 0.526 nan 8.370 nan 0.000 0.515 534 H N 0.624 119.728 119.070 0.056 0.000 2.457 534 H HA -0.038 4.517 4.556 -0.002 0.000 0.294 534 H C 0.843 176.203 175.328 0.053 0.000 1.064 534 H CA 0.841 56.917 56.048 0.046 0.000 1.330 534 H CB 0.253 30.038 29.762 0.040 0.000 1.395 534 H HN 0.224 nan 8.280 nan 0.000 0.541 535 D N 0.453 120.964 120.400 0.184 0.000 2.340 535 D HA 0.076 4.715 4.640 -0.001 0.000 0.220 535 D C 0.468 176.852 176.300 0.140 0.000 1.039 535 D CA 0.258 54.359 54.000 0.169 0.000 0.866 535 D CB 0.695 41.614 40.800 0.199 0.000 0.913 535 D HN 0.334 nan 8.370 nan 0.000 0.523 536 I N 2.179 122.775 120.570 0.043 0.000 2.359 536 I HA 0.207 4.376 4.170 -0.001 0.000 0.284 536 I C -2.325 173.786 176.117 -0.009 0.000 1.018 536 I CA -2.083 59.170 61.300 -0.078 0.000 1.173 536 I CB 1.472 39.341 38.000 -0.219 0.000 1.326 536 I HN -0.466 nan 8.210 nan 0.000 0.462 537 P HA -0.091 nan 4.420 nan 0.000 0.261 537 P C 0.637 177.937 177.300 0.000 0.000 1.165 537 P CA 0.136 63.251 63.100 0.027 0.000 0.759 537 P CB 0.538 32.262 31.700 0.040 0.000 0.772 538 Q N 2.921 122.725 119.800 0.007 0.000 2.045 538 Q HA -0.255 4.084 4.340 -0.001 0.000 0.206 538 Q C 1.826 177.812 176.000 -0.023 0.000 0.991 538 Q CA 2.113 57.913 55.803 -0.005 0.000 0.851 538 Q CB -0.329 28.412 28.738 0.005 0.000 0.911 538 Q HN 0.576 nan 8.270 nan 0.000 0.418 539 Q N -0.032 119.758 119.800 -0.016 0.000 2.096 539 Q HA -0.218 4.121 4.340 -0.001 0.000 0.208 539 Q C 2.154 178.127 176.000 -0.046 0.000 0.993 539 Q CA 1.544 57.332 55.803 -0.025 0.000 0.862 539 Q CB -0.473 28.258 28.738 -0.011 0.000 0.915 539 Q HN 0.252 nan 8.270 nan 0.000 0.416 540 L N 0.763 121.957 121.223 -0.048 0.000 2.083 540 L HA -0.127 4.212 4.340 -0.001 0.000 0.209 540 L C 2.176 178.950 176.870 -0.160 0.000 1.083 540 L CA 1.293 56.086 54.840 -0.079 0.000 0.752 540 L CB -0.401 41.630 42.059 -0.047 0.000 0.899 540 L HN 0.002 nan 8.230 nan 0.000 0.433 541 V N -0.104 119.724 119.914 -0.144 0.000 2.255 541 V HA -0.318 3.801 4.120 -0.001 0.000 0.247 541 V C 2.517 178.504 176.094 -0.179 0.000 1.051 541 V CA 2.176 64.361 62.300 -0.192 0.000 1.018 541 V CB -0.720 31.058 31.823 -0.075 0.000 0.641 541 V HN 0.503 nan 8.190 nan 0.000 0.445 542 E N -0.221 119.915 120.200 -0.107 0.000 2.085 542 E HA -0.283 4.066 4.350 -0.001 0.000 0.194 542 E C 2.436 178.978 176.600 -0.097 0.000 0.994 542 E CA 1.548 57.898 56.400 -0.084 0.000 0.801 542 E CB -0.244 29.424 29.700 -0.053 0.000 0.743 542 E HN 0.464 nan 8.360 nan 0.000 0.453 543 R N 0.829 121.266 120.500 -0.105 0.000 2.092 543 R HA -0.110 4.229 4.340 -0.001 0.000 0.231 543 R C 2.235 178.455 176.300 -0.133 0.000 1.119 543 R CA 0.900 56.940 56.100 -0.099 0.000 0.970 543 R CB -0.099 30.152 30.300 -0.082 0.000 0.864 543 R HN 0.160 nan 8.270 nan 0.000 0.440 544 L N 0.350 121.444 121.223 -0.215 0.000 2.217 544 L HA -0.129 4.210 4.340 -0.001 0.000 0.211 544 L C 2.473 179.213 176.870 -0.217 0.000 1.107 544 L CA 1.200 55.869 54.840 -0.284 0.000 0.783 544 L CB -0.248 41.453 42.059 -0.597 0.000 0.919 544 L HN 0.312 nan 8.230 nan 0.000 0.442 545 Q N -0.632 119.059 119.800 -0.181 0.000 2.083 545 Q HA -0.162 4.177 4.340 -0.001 0.000 0.198 545 Q C 2.109 178.069 176.000 -0.068 0.000 0.969 545 Q CA 0.801 56.543 55.803 -0.101 0.000 0.838 545 Q CB 0.019 28.710 28.738 -0.077 0.000 0.900 545 Q HN 0.326 nan 8.270 nan 0.000 0.436 546 E N 1.293 121.452 120.200 -0.068 0.000 2.085 546 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 546 E C 1.707 178.281 176.600 -0.044 0.000 0.994 546 E CA 1.148 57.519 56.400 -0.048 0.000 0.801 546 E CB 0.089 29.762 29.700 -0.046 0.000 0.743 546 E HN 0.398 nan 8.360 nan 0.000 0.453 547 E N 0.219 120.385 120.200 -0.057 0.000 2.153 547 E HA -0.143 4.206 4.350 -0.001 0.000 0.194 547 E C 2.103 178.682 176.600 -0.035 0.000 0.988 547 E CA 0.708 57.080 56.400 -0.046 0.000 0.811 547 E CB 0.061 29.728 29.700 -0.056 0.000 0.746 547 E HN 0.109 nan 8.360 nan 0.000 0.466 548 K N 0.433 120.810 120.400 -0.038 0.000 2.097 548 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 548 K C 2.181 178.773 176.600 -0.013 0.000 1.050 548 K CA 0.801 57.077 56.287 -0.018 0.000 0.938 548 K CB 0.037 32.530 32.500 -0.011 0.000 0.718 548 K HN 0.033 nan 8.250 nan 0.000 0.442 549 R N 0.510 120.999 120.500 -0.018 0.000 2.066 549 R HA -0.034 4.306 4.340 -0.001 0.000 0.232 549 R C 2.376 178.669 176.300 -0.013 0.000 1.131 549 R CA 1.124 57.216 56.100 -0.014 0.000 0.955 549 R CB -0.386 29.904 30.300 -0.017 0.000 0.851 549 R HN 0.163 nan 8.270 nan 0.000 0.432 550 I N 0.853 121.413 120.570 -0.017 0.000 2.194 550 I HA -0.271 3.898 4.170 -0.001 0.000 0.246 550 I C 2.042 178.152 176.117 -0.012 0.000 1.093 550 I CA 1.436 62.727 61.300 -0.015 0.000 1.355 550 I CB -0.179 37.810 38.000 -0.018 0.000 1.046 550 I HN 0.141 nan 8.210 nan 0.000 0.413 551 E N 0.584 120.777 120.200 -0.011 0.000 2.208 551 E HA -0.078 4.271 4.350 -0.001 0.000 0.193 551 E C 2.142 178.739 176.600 -0.004 0.000 0.988 551 E CA 0.980 57.375 56.400 -0.007 0.000 0.828 551 E CB -0.091 29.606 29.700 -0.006 0.000 0.763 551 E HN 0.454 nan 8.360 nan 0.000 0.478 552 A N 0.086 122.904 122.820 -0.003 0.000 2.067 552 A HA -0.140 4.179 4.320 -0.001 0.000 0.219 552 A C 1.614 179.197 177.584 -0.002 0.000 1.158 552 A CA 0.954 52.991 52.037 -0.001 0.000 0.661 552 A CB -0.122 18.878 19.000 0.000 0.000 0.801 552 A HN 0.106 nan 8.150 nan 0.000 0.452 553 Q N -0.302 119.496 119.800 -0.004 0.000 2.225 553 Q HA 0.215 4.555 4.340 -0.001 0.000 0.222 553 Q C -0.153 175.844 176.000 -0.003 0.000 0.887 553 Q CA 0.269 56.070 55.803 -0.003 0.000 0.958 553 Q CB 0.115 28.850 28.738 -0.005 0.000 1.058 553 Q HN 0.413 nan 8.270 nan 0.000 0.459 554 K N 1.101 121.499 120.400 -0.003 0.000 2.240 554 K HA 0.459 4.778 4.320 -0.001 0.000 0.271 554 K C -0.533 176.066 176.600 -0.002 0.000 1.018 554 K CA -0.325 55.960 56.287 -0.003 0.000 0.874 554 K CB 0.603 33.101 32.500 -0.004 0.000 1.098 554 K HN 0.076 nan 8.250 nan 0.000 0.458 555 R N 0.000 120.499 120.500 -0.002 0.000 2.786 555 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 555 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 555 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 555 R HN 0.000 nan 8.270 nan 0.000 0.535