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 3eas_1_A DATA FIRST_RESID 213 DATA SEQUENCE YEEEAVPAPV RGRLEVLSDL LYVASPDRAM VFTRTKAETE EIAQGLLRLG DATA SEQUENCE HPAQALHGDL SQGERERVLG AFRQGEVRVL VATDVAARGL DIPQVDLVVH DATA SEQUENCE YRLPDRAEAY QHRSGRTGRA XRGGRVVLLY GPRERRDVEA LERAVGRRFK DATA SEQUENCE RVNPPTPEEV LEAKWRHLLA RLARVPEKDY RLYQDFAGRL FAEGRVEVVA DATA SEQUENCE ALLALLL 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 213 Y HA 0.000 nan 4.550 nan 0.000 0.201 213 Y C 0.000 175.954 175.900 0.089 0.000 1.272 213 Y CA 0.000 58.143 58.100 0.071 0.000 1.940 213 Y CB 0.000 38.504 38.460 0.073 0.000 1.050 214 E N 0.855 121.265 120.200 0.350 0.000 2.319 214 E HA 0.548 4.898 4.350 -0.001 0.000 0.268 214 E C -1.363 175.457 176.600 0.367 0.000 1.050 214 E CA -0.799 55.764 56.400 0.273 0.000 0.878 214 E CB 1.160 30.965 29.700 0.176 0.000 1.066 214 E HN 0.543 nan 8.360 nan 0.000 0.406 215 E N 1.215 121.614 120.200 0.332 0.000 2.224 215 E HA 0.333 4.682 4.350 -0.001 0.000 0.265 215 E C -1.043 175.726 176.600 0.281 0.000 0.878 215 E CA -0.641 55.974 56.400 0.357 0.000 0.759 215 E CB 1.788 31.831 29.700 0.572 0.000 1.164 215 E HN 0.355 nan 8.360 nan 0.000 0.414 216 E N 1.575 121.892 120.200 0.195 0.000 2.244 216 E HA 0.476 4.825 4.350 -0.001 0.000 0.260 216 E C -1.214 175.473 176.600 0.146 0.000 0.884 216 E CA -0.878 55.626 56.400 0.173 0.000 0.777 216 E CB 1.909 31.691 29.700 0.137 0.000 1.197 216 E HN 0.495 nan 8.360 nan 0.000 0.416 217 A N 2.933 125.866 122.820 0.190 0.000 2.309 217 A HA 0.441 4.760 4.320 -0.001 0.000 0.290 217 A C -0.134 177.706 177.584 0.426 0.000 1.206 217 A CA -0.462 51.718 52.037 0.239 0.000 0.850 217 A CB 0.388 19.465 19.000 0.127 0.000 1.118 217 A HN 0.390 nan 8.150 nan 0.000 0.523 218 V N 5.837 125.947 119.914 0.326 0.000 2.357 218 V HA 0.353 4.472 4.120 -0.001 0.000 0.284 218 V C -2.231 173.650 176.094 -0.355 0.000 1.018 218 V CA -1.812 60.537 62.300 0.081 0.000 0.841 218 V CB 1.527 33.368 31.823 0.029 0.000 0.991 218 V HN 0.831 nan 8.190 nan 0.000 0.437 219 P HA 0.359 nan 4.420 nan 0.000 0.267 219 P C -0.587 176.412 177.300 -0.502 0.000 1.205 219 P CA 0.273 62.705 63.100 -1.113 0.000 0.765 219 P CB 1.158 32.504 31.700 -0.590 0.000 0.828 220 A N 5.029 127.593 122.820 -0.426 0.000 2.530 220 A HA 0.539 4.859 4.320 -0.001 0.000 0.297 220 A C -2.974 174.510 177.584 -0.166 0.000 1.059 220 A CA -1.236 50.669 52.037 -0.221 0.000 0.782 220 A CB 1.233 20.128 19.000 -0.175 0.000 1.301 220 A HN 0.310 nan 8.150 nan 0.000 0.394 221 P HA 0.113 nan 4.420 nan 0.000 0.276 221 P C 1.068 178.323 177.300 -0.076 0.000 1.235 221 P CA 0.116 63.172 63.100 -0.074 0.000 0.772 221 P CB 1.595 33.267 31.700 -0.046 0.000 0.871 222 V N 4.865 124.734 119.914 -0.075 0.000 2.546 222 V HA -0.258 3.862 4.120 -0.001 0.000 0.254 222 V C 2.333 178.417 176.094 -0.017 0.000 1.076 222 V CA 1.822 64.074 62.300 -0.079 0.000 1.087 222 V CB -0.713 31.077 31.823 -0.055 0.000 0.674 222 V HN 0.524 nan 8.190 nan 0.000 0.470 223 R N -0.272 120.224 120.500 -0.007 0.000 2.119 223 R HA 0.041 4.381 4.340 -0.001 0.000 0.222 223 R C 1.984 178.298 176.300 0.024 0.000 1.088 223 R CA 1.101 57.210 56.100 0.014 0.000 0.984 223 R CB -0.349 29.956 30.300 0.008 0.000 0.884 223 R HN 0.568 nan 8.270 nan 0.000 0.447 224 G N -0.282 108.526 108.800 0.013 0.000 3.324 224 G HA2 -0.016 3.943 3.960 -0.001 0.000 0.251 224 G HA3 -0.016 3.943 3.960 -0.001 0.000 0.251 224 G C 0.980 175.900 174.900 0.034 0.000 1.072 224 G CA -0.449 44.665 45.100 0.024 0.000 0.787 224 G HN 0.057 nan 8.290 nan 0.000 0.537 225 R N 0.049 120.562 120.500 0.022 0.000 2.159 225 R HA -0.187 4.153 4.340 -0.001 0.000 0.249 225 R C 2.318 178.695 176.300 0.129 0.000 1.136 225 R CA 1.929 58.032 56.100 0.005 0.000 0.951 225 R CB -0.471 29.753 30.300 -0.126 0.000 0.876 225 R HN 0.365 nan 8.270 nan 0.000 0.440 226 L N 0.618 121.963 121.223 0.205 0.000 2.043 226 L HA -0.204 4.135 4.340 -0.001 0.000 0.212 226 L C 1.838 178.775 176.870 0.111 0.000 1.075 226 L CA 1.967 56.919 54.840 0.187 0.000 0.752 226 L CB -0.360 41.767 42.059 0.113 0.000 0.891 226 L HN 0.185 nan 8.230 nan 0.000 0.432 227 E N -0.559 119.695 120.200 0.091 0.000 2.085 227 E HA -0.193 4.156 4.350 -0.001 0.000 0.194 227 E C 2.148 178.803 176.600 0.092 0.000 0.994 227 E CA 1.900 58.354 56.400 0.090 0.000 0.801 227 E CB -0.481 29.262 29.700 0.072 0.000 0.743 227 E HN 0.578 nan 8.360 nan 0.000 0.453 228 V N -0.440 119.514 119.914 0.066 0.000 2.488 228 V HA -0.127 3.992 4.120 -0.001 0.000 0.246 228 V C 2.254 178.376 176.094 0.047 0.000 1.046 228 V CA 1.029 63.362 62.300 0.055 0.000 1.053 228 V CB -0.855 30.981 31.823 0.022 0.000 0.679 228 V HN 0.142 nan 8.190 nan 0.000 0.458 229 L N 1.328 122.577 121.223 0.043 0.000 1.991 229 L HA -0.257 4.082 4.340 -0.001 0.000 0.221 229 L C 2.701 179.522 176.870 -0.082 0.000 1.079 229 L CA 2.591 57.432 54.840 0.001 0.000 0.778 229 L CB -1.135 40.949 42.059 0.041 0.000 0.893 229 L HN 0.384 nan 8.230 nan 0.000 0.437 230 S N -1.152 114.520 115.700 -0.047 0.000 2.380 230 S HA -0.232 4.238 4.470 -0.001 0.000 0.229 230 S C 1.606 176.289 174.600 0.139 0.000 1.043 230 S CA 1.654 59.856 58.200 0.002 0.000 1.038 230 S CB -0.455 62.907 63.200 0.270 0.000 0.872 230 S HN 0.650 nan 8.310 nan 0.000 0.456 231 D N 1.050 121.553 120.400 0.172 0.000 2.075 231 D HA -0.014 4.626 4.640 -0.001 0.000 0.196 231 D C 2.065 178.453 176.300 0.146 0.000 0.985 231 D CA 0.942 55.070 54.000 0.213 0.000 0.834 231 D CB -0.760 40.121 40.800 0.136 0.000 0.987 231 D HN 0.328 nan 8.370 nan 0.000 0.452 232 L N 0.450 121.715 121.223 0.070 0.000 2.034 232 L HA -0.240 4.099 4.340 -0.001 0.000 0.217 232 L C 2.580 179.461 176.870 0.017 0.000 1.077 232 L CA 0.907 55.771 54.840 0.040 0.000 0.769 232 L CB -0.501 41.567 42.059 0.015 0.000 0.890 232 L HN 0.074 nan 8.230 nan 0.000 0.435 233 L N -1.699 119.491 121.223 -0.056 0.000 1.956 233 L HA -0.302 4.037 4.340 -0.001 0.000 0.216 233 L C 2.525 179.379 176.870 -0.026 0.000 1.073 233 L CA 1.856 56.608 54.840 -0.146 0.000 0.762 233 L CB -0.872 40.900 42.059 -0.479 0.000 0.889 233 L HN 0.126 nan 8.230 nan 0.000 0.433 234 Y N -0.856 119.527 120.300 0.139 0.000 2.151 234 Y HA -0.288 4.261 4.550 -0.001 0.000 0.284 234 Y C 2.523 178.450 175.900 0.045 0.000 1.166 234 Y CA 1.313 59.462 58.100 0.082 0.000 1.163 234 Y CB -0.455 38.058 38.460 0.089 0.000 0.974 234 Y HN -0.047 nan 8.280 nan 0.000 0.511 235 V N -0.785 119.253 119.914 0.207 0.000 2.548 235 V HA -0.257 3.863 4.120 -0.001 0.000 0.249 235 V C 2.262 178.409 176.094 0.089 0.000 1.055 235 V CA 1.515 63.895 62.300 0.133 0.000 1.065 235 V CB -0.958 30.930 31.823 0.110 0.000 0.681 235 V HN 0.468 nan 8.190 nan 0.000 0.462 236 A N -0.953 121.906 122.820 0.065 0.000 1.878 236 A HA 0.022 4.341 4.320 -0.001 0.000 0.213 236 A C 1.536 179.139 177.584 0.030 0.000 1.192 236 A CA 1.127 53.188 52.037 0.039 0.000 0.619 236 A CB -0.310 18.701 19.000 0.019 0.000 0.837 236 A HN 0.930 nan 8.150 nan 0.000 0.446 237 S N -0.245 115.468 115.700 0.020 0.000 3.667 237 S HA -0.077 4.393 4.470 -0.001 0.000 0.405 237 S C -2.504 172.091 174.600 -0.008 0.000 0.913 237 S CA 0.328 58.531 58.200 0.005 0.000 1.288 237 S CB -1.455 61.765 63.200 0.033 0.000 0.905 237 S HN 0.425 nan 8.310 nan 0.000 0.550 238 P HA 0.473 nan 4.420 nan 0.000 0.281 238 P C 0.516 177.791 177.300 -0.041 0.000 1.249 238 P CA -0.612 62.471 63.100 -0.028 0.000 0.810 238 P CB 0.595 32.277 31.700 -0.031 0.000 1.008 239 D N 0.652 121.020 120.400 -0.054 0.000 2.149 239 D HA -0.046 4.594 4.640 -0.001 0.000 0.201 239 D C 0.366 176.582 176.300 -0.141 0.000 0.972 239 D CA 1.404 55.353 54.000 -0.085 0.000 0.835 239 D CB 0.143 40.889 40.800 -0.091 0.000 0.966 239 D HN 0.314 nan 8.370 nan 0.000 0.476 240 R N 0.145 120.563 120.500 -0.136 0.000 2.513 240 R HA 0.750 5.090 4.340 -0.001 0.000 0.301 240 R C -0.959 175.353 176.300 0.021 0.000 0.968 240 R CA -0.581 55.426 56.100 -0.156 0.000 0.872 240 R CB 2.554 32.658 30.300 -0.326 0.000 1.177 240 R HN -0.074 nan 8.270 nan 0.000 0.444 241 A N 3.423 126.332 122.820 0.149 0.000 2.386 241 A HA 0.730 5.049 4.320 -0.001 0.000 0.311 241 A C -0.963 176.651 177.584 0.051 0.000 1.068 241 A CA -0.722 51.352 52.037 0.062 0.000 0.743 241 A CB 1.966 20.947 19.000 -0.032 0.000 1.258 241 A HN 0.739 nan 8.150 nan 0.000 0.429 242 M N 2.632 122.177 119.600 -0.092 0.000 2.393 242 M HA 0.619 5.099 4.480 -0.001 0.000 0.316 242 M C -1.832 174.221 176.300 -0.412 0.000 1.087 242 M CA -0.545 54.556 55.300 -0.331 0.000 0.937 242 M CB 1.897 34.258 32.600 -0.398 0.000 1.668 242 M HN 0.434 nan 8.290 nan 0.000 0.438 243 V N 4.838 124.442 119.914 -0.517 0.000 2.555 243 V HA 0.549 4.669 4.120 -0.001 0.000 0.302 243 V C -1.195 174.598 176.094 -0.502 0.000 1.038 243 V CA -0.491 61.590 62.300 -0.366 0.000 0.887 243 V CB 1.891 33.567 31.823 -0.246 0.000 0.991 243 V HN 0.705 nan 8.190 nan 0.000 0.434 244 F N 2.767 122.650 119.950 -0.110 0.000 2.467 244 F HA 0.666 5.193 4.527 -0.000 0.000 0.336 244 F C 0.763 176.566 175.800 0.005 0.000 1.123 244 F CA -0.341 57.612 58.000 -0.078 0.000 0.964 244 F CB 2.249 41.181 39.000 -0.114 0.000 1.136 244 F HN 0.643 nan 8.300 nan 0.000 0.447 245 T N -0.677 113.977 114.554 0.167 0.000 2.735 245 T HA 0.580 4.930 4.350 -0.001 0.000 0.262 245 T C 0.543 175.323 174.700 0.133 0.000 0.955 245 T CA -0.789 61.395 62.100 0.139 0.000 1.022 245 T CB 1.828 70.722 68.868 0.043 0.000 1.455 245 T HN 0.626 nan 8.240 nan 0.000 0.583 246 R N -0.297 120.261 120.500 0.096 0.000 2.541 246 R HA 0.294 4.634 4.340 -0.001 0.000 0.332 246 R C -0.132 176.197 176.300 0.049 0.000 0.951 246 R CA 0.050 56.195 56.100 0.075 0.000 1.136 246 R CB 1.085 31.427 30.300 0.070 0.000 1.449 246 R HN 0.872 nan 8.270 nan 0.000 0.531 247 T N -1.860 112.716 114.554 0.037 0.000 2.952 247 T HA 0.160 4.509 4.350 -0.001 0.000 0.305 247 T C 0.586 175.287 174.700 0.001 0.000 1.064 247 T CA -0.950 61.159 62.100 0.016 0.000 1.008 247 T CB 2.539 71.414 68.868 0.011 0.000 1.078 247 T HN 0.102 nan 8.240 nan 0.000 0.459 248 K N 2.530 122.921 120.400 -0.015 0.000 2.228 248 K HA -0.140 4.179 4.320 -0.001 0.000 0.205 248 K C 2.100 178.672 176.600 -0.046 0.000 1.045 248 K CA 2.007 58.271 56.287 -0.038 0.000 0.931 248 K CB -0.683 31.733 32.500 -0.140 0.000 0.727 248 K HN 0.681 nan 8.250 nan 0.000 0.458 249 A N 1.075 123.871 122.820 -0.040 0.000 1.933 249 A HA -0.192 4.127 4.320 -0.001 0.000 0.218 249 A C 1.649 179.215 177.584 -0.030 0.000 1.175 249 A CA 1.785 53.801 52.037 -0.034 0.000 0.628 249 A CB -0.368 18.619 19.000 -0.022 0.000 0.814 249 A HN 0.668 nan 8.150 nan 0.000 0.444 250 E N -0.597 119.587 120.200 -0.027 0.000 2.166 250 E HA -0.027 4.323 4.350 -0.001 0.000 0.192 250 E C 2.006 178.553 176.600 -0.089 0.000 0.967 250 E CA 1.027 57.396 56.400 -0.051 0.000 0.840 250 E CB -0.816 28.866 29.700 -0.029 0.000 0.795 250 E HN 0.673 nan 8.360 nan 0.000 0.470 251 T N 0.107 114.622 114.554 -0.065 0.000 2.665 251 T HA -0.303 4.046 4.350 -0.001 0.000 0.268 251 T C 1.917 176.576 174.700 -0.069 0.000 1.035 251 T CA 1.613 63.664 62.100 -0.081 0.000 1.151 251 T CB -0.328 68.520 68.868 -0.033 0.000 0.862 251 T HN 0.011 nan 8.240 nan 0.000 0.438 252 E N 1.762 121.947 120.200 -0.025 0.000 2.021 252 E HA -0.186 4.163 4.350 -0.001 0.000 0.200 252 E C 2.232 178.804 176.600 -0.047 0.000 1.015 252 E CA 2.044 58.434 56.400 -0.016 0.000 0.824 252 E CB -0.638 29.053 29.700 -0.015 0.000 0.762 252 E HN 0.809 nan 8.360 nan 0.000 0.454 253 E N -0.273 119.893 120.200 -0.056 0.000 2.130 253 E HA -0.215 4.135 4.350 -0.001 0.000 0.196 253 E C 2.086 178.633 176.600 -0.088 0.000 0.998 253 E CA 1.576 57.940 56.400 -0.061 0.000 0.806 253 E CB -0.229 29.437 29.700 -0.056 0.000 0.738 253 E HN 0.410 nan 8.360 nan 0.000 0.459 254 I N 0.362 120.850 120.570 -0.137 0.000 2.703 254 I HA -0.046 4.124 4.170 -0.001 0.000 0.259 254 I C 2.530 178.558 176.117 -0.150 0.000 1.151 254 I CA 0.548 61.733 61.300 -0.193 0.000 1.470 254 I CB -0.184 37.617 38.000 -0.331 0.000 1.112 254 I HN 0.150 nan 8.210 nan 0.000 0.437 255 A N 0.816 123.561 122.820 -0.125 0.000 1.978 255 A HA -0.218 4.102 4.320 -0.001 0.000 0.220 255 A C 2.254 179.801 177.584 -0.062 0.000 1.170 255 A CA 1.367 53.343 52.037 -0.101 0.000 0.636 255 A CB -0.327 18.618 19.000 -0.091 0.000 0.810 255 A HN 0.393 nan 8.150 nan 0.000 0.448 256 Q N -0.477 119.293 119.800 -0.051 0.000 2.016 256 Q HA -0.090 4.250 4.340 -0.001 0.000 0.200 256 Q C 2.244 178.234 176.000 -0.017 0.000 0.978 256 Q CA 1.629 57.416 55.803 -0.027 0.000 0.833 256 Q CB -1.441 27.283 28.738 -0.023 0.000 0.895 256 Q HN 0.580 nan 8.270 nan 0.000 0.427 257 G N 1.324 110.106 108.800 -0.030 0.000 2.450 257 G HA2 -0.193 3.767 3.960 -0.001 0.000 0.220 257 G HA3 -0.193 3.767 3.960 -0.001 0.000 0.220 257 G C 1.539 176.450 174.900 0.019 0.000 1.130 257 G CA 0.604 45.698 45.100 -0.011 0.000 0.760 257 G HN 0.224 nan 8.290 nan 0.000 0.557 258 L N -0.833 120.389 121.223 -0.002 0.000 2.162 258 L HA 0.133 4.473 4.340 -0.001 0.000 0.205 258 L C 2.646 179.581 176.870 0.109 0.000 1.086 258 L CA 0.102 54.975 54.840 0.054 0.000 0.778 258 L CB -0.306 41.713 42.059 -0.066 0.000 0.928 258 L HN 0.173 nan 8.230 nan 0.000 0.446 259 L N 0.401 121.651 121.223 0.044 0.000 2.046 259 L HA -0.190 4.150 4.340 -0.001 0.000 0.208 259 L C 2.707 179.605 176.870 0.046 0.000 1.077 259 L CA 1.647 56.513 54.840 0.042 0.000 0.747 259 L CB -0.710 41.358 42.059 0.015 0.000 0.896 259 L HN 0.141 nan 8.230 nan 0.000 0.432 260 R N -0.558 119.966 120.500 0.040 0.000 2.113 260 R HA -0.198 4.142 4.340 -0.001 0.000 0.231 260 R C 2.259 178.595 176.300 0.061 0.000 1.129 260 R CA 2.131 58.256 56.100 0.041 0.000 0.915 260 R CB -0.702 29.619 30.300 0.035 0.000 0.837 260 R HN 0.373 nan 8.270 nan 0.000 0.430 261 L N -0.610 120.669 121.223 0.092 0.000 2.551 261 L HA -0.101 4.239 4.340 -0.001 0.000 0.230 261 L C 1.320 178.249 176.870 0.098 0.000 1.163 261 L CA 1.239 56.156 54.840 0.129 0.000 0.826 261 L CB -0.009 42.171 42.059 0.203 0.000 0.943 261 L HN 0.889 nan 8.230 nan 0.000 0.452 262 G N -2.457 106.363 108.800 0.034 0.000 2.367 262 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.181 262 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.181 262 G C 0.161 174.994 174.900 -0.113 0.000 1.000 262 G CA -0.612 44.481 45.100 -0.010 0.000 0.693 262 G HN 0.363 nan 8.290 nan 0.000 0.480 263 H N 1.191 120.252 119.070 -0.015 0.000 2.473 263 H HA 0.383 4.939 4.556 -0.001 0.000 0.327 263 H C -2.519 172.786 175.328 -0.038 0.000 1.105 263 H CA -1.582 54.408 56.048 -0.096 0.000 1.280 263 H CB 1.786 31.420 29.762 -0.214 0.000 1.450 263 H HN 0.016 nan 8.280 nan 0.000 0.492 264 P HA 0.153 nan 4.420 nan 0.000 0.256 264 P C -0.711 176.614 177.300 0.042 0.000 1.688 264 P CA -0.037 63.100 63.100 0.062 0.000 1.162 264 P CB -0.263 31.477 31.700 0.065 0.000 1.870 265 A N 3.059 125.888 122.820 0.015 0.000 2.337 265 A HA 0.689 5.008 4.320 -0.001 0.000 0.331 265 A C -0.356 177.194 177.584 -0.057 0.000 1.137 265 A CA -0.488 51.526 52.037 -0.037 0.000 0.807 265 A CB 1.414 20.372 19.000 -0.071 0.000 1.250 265 A HN 0.358 nan 8.150 nan 0.000 0.468 266 Q N -0.381 119.356 119.800 -0.105 0.000 2.421 266 Q HA 0.630 4.969 4.340 -0.001 0.000 0.280 266 Q C -0.770 175.125 176.000 -0.174 0.000 1.085 266 Q CA -0.852 54.880 55.803 -0.117 0.000 0.807 266 Q CB 2.600 31.278 28.738 -0.100 0.000 1.405 266 Q HN 0.988 nan 8.270 nan 0.000 0.419 267 A N 1.620 124.349 122.820 -0.152 0.000 2.295 267 A HA 0.689 5.009 4.320 -0.001 0.000 0.318 267 A C -1.294 176.149 177.584 -0.235 0.000 1.134 267 A CA -0.440 51.498 52.037 -0.165 0.000 0.827 267 A CB 0.893 19.849 19.000 -0.073 0.000 1.136 267 A HN 0.440 nan 8.150 nan 0.000 0.493 268 L N 3.046 124.128 121.223 -0.235 0.000 2.372 268 L HA 0.656 4.996 4.340 -0.001 0.000 0.274 268 L C -0.834 175.930 176.870 -0.177 0.000 0.988 268 L CA -0.131 54.545 54.840 -0.274 0.000 0.833 268 L CB 0.690 42.602 42.059 -0.245 0.000 1.236 268 L HN 1.106 nan 8.230 nan 0.000 0.410 269 H N 1.792 120.823 119.070 -0.065 0.000 3.015 269 H HA 0.713 5.269 4.556 -0.001 0.000 0.282 269 H C 0.550 175.861 175.328 -0.029 0.000 1.508 269 H CA -0.192 55.830 56.048 -0.043 0.000 1.209 269 H CB 0.674 30.413 29.762 -0.039 0.000 1.869 269 H HN 0.316 nan 8.280 nan 0.000 0.591 270 G N -0.735 108.215 108.800 0.251 0.000 2.408 270 G HA2 -0.160 3.799 3.960 -0.001 0.000 0.213 270 G HA3 -0.160 3.799 3.960 -0.001 0.000 0.213 270 G C 0.884 175.901 174.900 0.195 0.000 1.177 270 G CA 0.649 45.839 45.100 0.150 0.000 0.802 270 G HN 0.703 nan 8.290 nan 0.000 0.533 271 D N 0.115 120.655 120.400 0.234 0.000 2.220 271 D HA -0.108 4.532 4.640 -0.001 0.000 0.198 271 D C 1.148 177.585 176.300 0.228 0.000 1.001 271 D CA 0.324 54.411 54.000 0.145 0.000 0.875 271 D CB -0.050 40.711 40.800 -0.066 0.000 0.921 271 D HN 0.051 nan 8.370 nan 0.000 0.454 272 L N 2.328 123.759 121.223 0.346 0.000 2.628 272 L HA -0.060 4.279 4.340 -0.001 0.000 0.274 272 L C 0.784 177.671 176.870 0.029 0.000 1.209 272 L CA 0.521 55.390 54.840 0.048 0.000 0.930 272 L CB 0.348 42.251 42.059 -0.261 0.000 1.183 272 L HN -0.027 nan 8.230 nan 0.000 0.492 273 S N 3.934 119.645 115.700 0.019 0.000 2.558 273 S HA -0.045 4.425 4.470 -0.001 0.000 0.288 273 S C 1.040 175.639 174.600 -0.003 0.000 1.318 273 S CA 0.247 58.454 58.200 0.012 0.000 1.056 273 S CB 1.147 64.352 63.200 0.008 0.000 0.853 273 S HN 0.717 nan 8.310 nan 0.000 0.505 274 Q N 4.520 124.321 119.800 0.002 0.000 2.028 274 Q HA -0.151 4.189 4.340 -0.001 0.000 0.213 274 Q C 2.086 178.081 176.000 -0.008 0.000 1.017 274 Q CA 3.056 58.857 55.803 -0.002 0.000 0.875 274 Q CB -1.478 27.261 28.738 0.002 0.000 0.962 274 Q HN 0.988 nan 8.270 nan 0.000 0.413 275 G N -0.261 108.536 108.800 -0.005 0.000 2.513 275 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.219 275 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.219 275 G C 1.264 176.156 174.900 -0.014 0.000 1.160 275 G CA 1.129 46.225 45.100 -0.007 0.000 0.767 275 G HN 0.640 nan 8.290 nan 0.000 0.571 276 E N 0.069 120.258 120.200 -0.018 0.000 2.085 276 E HA -0.118 4.231 4.350 -0.001 0.000 0.194 276 E C 2.665 179.239 176.600 -0.043 0.000 0.994 276 E CA 0.770 57.152 56.400 -0.029 0.000 0.801 276 E CB -0.143 29.537 29.700 -0.033 0.000 0.743 276 E HN 0.356 nan 8.360 nan 0.000 0.453 277 R N 0.953 121.423 120.500 -0.050 0.000 2.122 277 R HA -0.237 4.103 4.340 -0.001 0.000 0.236 277 R C 2.289 178.567 176.300 -0.037 0.000 1.129 277 R CA 2.109 58.173 56.100 -0.059 0.000 0.925 277 R CB -0.498 29.773 30.300 -0.049 0.000 0.850 277 R HN 0.303 nan 8.270 nan 0.000 0.431 278 E N 0.183 120.371 120.200 -0.021 0.000 2.200 278 E HA -0.316 4.034 4.350 -0.001 0.000 0.211 278 E C 2.012 178.608 176.600 -0.006 0.000 1.048 278 E CA 1.804 58.198 56.400 -0.009 0.000 0.851 278 E CB -0.373 29.323 29.700 -0.006 0.000 0.747 278 E HN 0.451 nan 8.360 nan 0.000 0.462 279 R N 0.723 121.216 120.500 -0.012 0.000 2.073 279 R HA -0.048 4.292 4.340 -0.001 0.000 0.229 279 R C 2.660 178.957 176.300 -0.004 0.000 1.120 279 R CA 1.408 57.503 56.100 -0.008 0.000 0.967 279 R CB -0.597 29.696 30.300 -0.012 0.000 0.862 279 R HN 0.085 nan 8.270 nan 0.000 0.436 280 V N 2.336 122.237 119.914 -0.021 0.000 2.233 280 V HA -0.246 3.873 4.120 -0.001 0.000 0.247 280 V C 2.564 178.669 176.094 0.019 0.000 1.050 280 V CA 1.781 64.066 62.300 -0.025 0.000 1.010 280 V CB -0.836 30.939 31.823 -0.080 0.000 0.637 280 V HN 0.220 nan 8.190 nan 0.000 0.444 281 L N 0.840 122.071 121.223 0.013 0.000 2.043 281 L HA -0.182 4.158 4.340 -0.001 0.000 0.212 281 L C 2.767 179.694 176.870 0.096 0.000 1.075 281 L CA 2.005 56.889 54.840 0.074 0.000 0.752 281 L CB -1.476 40.606 42.059 0.038 0.000 0.891 281 L HN 0.536 nan 8.230 nan 0.000 0.432 282 G N -0.338 108.490 108.800 0.047 0.000 2.476 282 G HA2 -0.298 3.661 3.960 -0.001 0.000 0.218 282 G HA3 -0.298 3.661 3.960 -0.001 0.000 0.218 282 G C 1.751 176.675 174.900 0.041 0.000 1.164 282 G CA 1.010 46.129 45.100 0.032 0.000 0.768 282 G HN 0.506 nan 8.290 nan 0.000 0.560 283 A N 0.026 122.879 122.820 0.054 0.000 1.930 283 A HA 0.127 4.446 4.320 -0.001 0.000 0.217 283 A C 2.181 179.825 177.584 0.101 0.000 1.175 283 A CA 1.537 53.608 52.037 0.057 0.000 0.627 283 A CB -0.511 18.517 19.000 0.048 0.000 0.815 283 A HN 0.349 nan 8.150 nan 0.000 0.443 284 F N 0.727 120.650 119.950 -0.045 0.000 2.102 284 F HA -0.128 4.398 4.527 -0.001 0.000 0.298 284 F C 2.414 178.189 175.800 -0.042 0.000 1.105 284 F CA 1.683 59.651 58.000 -0.052 0.000 1.239 284 F CB -0.370 38.589 39.000 -0.067 0.000 0.991 284 F HN 0.112 nan 8.300 nan 0.000 0.474 285 R N -0.298 120.178 120.500 -0.040 0.000 2.080 285 R HA -0.220 4.119 4.340 -0.001 0.000 0.236 285 R C 2.188 178.415 176.300 -0.122 0.000 1.137 285 R CA 1.788 57.811 56.100 -0.127 0.000 0.943 285 R CB -0.756 29.522 30.300 -0.036 0.000 0.846 285 R HN 0.251 nan 8.270 nan 0.000 0.431 286 Q N -0.804 118.960 119.800 -0.059 0.000 2.217 286 Q HA -0.146 4.193 4.340 -0.001 0.000 0.209 286 Q C 1.187 177.144 176.000 -0.071 0.000 0.988 286 Q CA 1.921 57.695 55.803 -0.049 0.000 0.878 286 Q CB -0.248 28.479 28.738 -0.019 0.000 0.909 286 Q HN 0.696 nan 8.270 nan 0.000 0.424 287 G N -0.635 108.104 108.800 -0.101 0.000 2.157 287 G HA2 -0.381 3.578 3.960 -0.001 0.000 0.248 287 G HA3 -0.381 3.578 3.960 -0.001 0.000 0.248 287 G C 0.667 175.547 174.900 -0.034 0.000 0.979 287 G CA 0.551 45.588 45.100 -0.105 0.000 0.650 287 G HN 0.479 nan 8.290 nan 0.000 0.529 288 E N -0.289 119.906 120.200 -0.008 0.000 2.204 288 E HA 0.095 4.444 4.350 -0.001 0.000 0.194 288 E C 0.536 177.159 176.600 0.039 0.000 0.989 288 E CA 1.204 57.614 56.400 0.015 0.000 0.824 288 E CB 0.008 29.718 29.700 0.016 0.000 0.756 288 E HN 0.397 nan 8.360 nan 0.000 0.477 289 V N 1.554 121.508 119.914 0.068 0.000 2.384 289 V HA 0.274 4.394 4.120 -0.001 0.000 0.287 289 V C 0.719 176.921 176.094 0.181 0.000 1.020 289 V CA -0.435 61.943 62.300 0.130 0.000 0.850 289 V CB 1.522 33.456 31.823 0.184 0.000 0.987 289 V HN 0.115 nan 8.190 nan 0.000 0.436 290 R N 2.663 123.243 120.500 0.133 0.000 2.265 290 R HA 0.333 4.672 4.340 -0.001 0.000 0.194 290 R C -0.184 176.260 176.300 0.239 0.000 0.931 290 R CA 0.325 56.484 56.100 0.099 0.000 1.032 290 R CB 1.009 31.323 30.300 0.023 0.000 0.980 290 R HN 0.500 nan 8.270 nan 0.000 0.497 291 V N 1.450 121.484 119.914 0.201 0.000 2.588 291 V HA 0.322 4.442 4.120 -0.001 0.000 0.304 291 V C -1.193 174.811 176.094 -0.149 0.000 1.042 291 V CA -0.860 61.482 62.300 0.070 0.000 0.877 291 V CB 2.230 34.002 31.823 -0.085 0.000 0.996 291 V HN -0.034 nan 8.190 nan 0.000 0.425 292 L N 5.597 126.553 121.223 -0.443 0.000 2.346 292 L HA 0.776 5.115 4.340 -0.001 0.000 0.276 292 L C -0.619 175.952 176.870 -0.499 0.000 1.006 292 L CA -0.204 54.229 54.840 -0.679 0.000 0.817 292 L CB 2.210 43.493 42.059 -1.294 0.000 1.272 292 L HN 0.495 nan 8.230 nan 0.000 0.421 293 V N 2.080 121.751 119.914 -0.404 0.000 2.487 293 V HA 0.986 5.105 4.120 -0.001 0.000 0.298 293 V C -0.303 175.601 176.094 -0.316 0.000 1.028 293 V CA -0.678 61.409 62.300 -0.354 0.000 0.860 293 V CB 1.086 32.749 31.823 -0.266 0.000 0.991 293 V HN 0.874 nan 8.190 nan 0.000 0.427 294 A N 2.596 125.215 122.820 -0.334 0.000 2.549 294 A HA 0.889 5.209 4.320 -0.001 0.000 0.297 294 A C -0.029 177.513 177.584 -0.070 0.000 1.061 294 A CA -0.119 51.783 52.037 -0.226 0.000 0.690 294 A CB 1.832 20.654 19.000 -0.296 0.000 1.287 294 A HN 1.152 nan 8.150 nan 0.000 0.402 295 T N -1.017 113.548 114.554 0.018 0.000 2.754 295 T HA 0.340 4.690 4.350 -0.001 0.000 0.286 295 T C 0.316 175.115 174.700 0.165 0.000 0.997 295 T CA 0.763 62.919 62.100 0.094 0.000 0.982 295 T CB 0.370 69.279 68.868 0.069 0.000 1.027 295 T HN 0.451 nan 8.240 nan 0.000 0.529 296 D N -0.043 120.451 120.400 0.157 0.000 2.123 296 D HA -0.009 4.630 4.640 -0.001 0.000 0.200 296 D C 2.250 178.613 176.300 0.106 0.000 0.976 296 D CA 0.655 54.742 54.000 0.145 0.000 0.831 296 D CB -0.575 40.264 40.800 0.065 0.000 0.974 296 D HN 0.316 nan 8.370 nan 0.000 0.469 297 V N 1.245 121.202 119.914 0.073 0.000 2.255 297 V HA -0.262 3.857 4.120 -0.001 0.000 0.247 297 V C 2.430 178.560 176.094 0.060 0.000 1.051 297 V CA 1.996 64.330 62.300 0.057 0.000 1.018 297 V CB -0.856 30.993 31.823 0.043 0.000 0.641 297 V HN 0.251 nan 8.190 nan 0.000 0.445 298 A N -0.349 122.507 122.820 0.060 0.000 1.972 298 A HA -0.058 4.262 4.320 -0.001 0.000 0.219 298 A C 2.318 179.922 177.584 0.034 0.000 1.169 298 A CA 1.907 53.968 52.037 0.041 0.000 0.635 298 A CB -0.604 18.417 19.000 0.035 0.000 0.810 298 A HN 0.595 nan 8.150 nan 0.000 0.446 299 A N -0.396 122.467 122.820 0.072 0.000 2.016 299 A HA 0.067 4.386 4.320 -0.001 0.000 0.217 299 A C 1.416 179.059 177.584 0.098 0.000 1.162 299 A CA 0.040 52.134 52.037 0.096 0.000 0.662 299 A CB -0.186 18.964 19.000 0.250 0.000 0.812 299 A HN 0.525 nan 8.150 nan 0.000 0.450 300 R N -0.403 120.156 120.500 0.098 0.000 2.623 300 R HA 0.408 4.748 4.340 -0.001 0.000 0.271 300 R C 0.315 176.651 176.300 0.059 0.000 1.043 300 R CA 0.900 57.056 56.100 0.094 0.000 1.083 300 R CB 0.112 30.470 30.300 0.096 0.000 0.974 300 R HN 0.559 nan 8.270 nan 0.000 0.436 301 G N 0.950 109.781 108.800 0.052 0.000 2.316 301 G HA2 -0.055 3.904 3.960 -0.001 0.000 0.468 301 G HA3 -0.055 3.904 3.960 -0.001 0.000 0.468 301 G C -0.278 174.639 174.900 0.027 0.000 1.523 301 G CA -0.987 44.133 45.100 0.034 0.000 0.972 301 G HN 0.514 nan 8.290 nan 0.000 0.667 302 L N 0.650 121.886 121.223 0.022 0.000 2.592 302 L HA 0.180 4.520 4.340 -0.001 0.000 0.227 302 L C 1.996 178.877 176.870 0.019 0.000 1.127 302 L CA 0.746 55.597 54.840 0.018 0.000 0.884 302 L CB 0.017 42.085 42.059 0.015 0.000 1.065 302 L HN 0.747 nan 8.230 nan 0.000 0.457 303 D N 0.293 120.705 120.400 0.020 0.000 2.333 303 D HA -0.047 4.592 4.640 -0.001 0.000 0.208 303 D C 0.834 177.153 176.300 0.032 0.000 0.984 303 D CA 0.248 54.260 54.000 0.021 0.000 0.873 303 D CB 0.117 40.926 40.800 0.015 0.000 0.935 303 D HN 0.127 nan 8.370 nan 0.000 0.521 304 I N 2.133 122.724 120.570 0.034 0.000 2.337 304 I HA 0.291 4.461 4.170 -0.001 0.000 0.291 304 I C -2.259 173.895 176.117 0.061 0.000 1.046 304 I CA -1.742 59.589 61.300 0.051 0.000 1.324 304 I CB 0.267 38.291 38.000 0.040 0.000 1.409 304 I HN -0.188 nan 8.210 nan 0.000 0.494 305 P HA 0.305 nan 4.420 nan 0.000 0.297 305 P C -0.745 176.595 177.300 0.066 0.000 1.307 305 P CA -0.684 62.453 63.100 0.061 0.000 0.773 305 P CB 0.735 32.462 31.700 0.045 0.000 1.265 306 Q N -0.258 119.559 119.800 0.028 0.000 2.235 306 Q HA 0.444 4.784 4.340 -0.001 0.000 0.250 306 Q C -0.129 175.875 176.000 0.007 0.000 0.909 306 Q CA -0.597 55.219 55.803 0.022 0.000 0.910 306 Q CB 1.457 30.201 28.738 0.010 0.000 1.223 306 Q HN 0.364 nan 8.270 nan 0.000 0.432 307 V N -1.395 118.529 119.914 0.017 0.000 3.096 307 V HA 0.448 4.568 4.120 -0.001 0.000 0.319 307 V C 0.316 176.398 176.094 -0.020 0.000 1.103 307 V CA -0.671 61.632 62.300 0.006 0.000 1.016 307 V CB 1.759 33.627 31.823 0.074 0.000 1.090 307 V HN 0.607 nan 8.190 nan 0.000 0.449 308 D N 0.265 120.647 120.400 -0.031 0.000 2.289 308 D HA 0.195 4.835 4.640 -0.001 0.000 0.207 308 D C 0.049 176.334 176.300 -0.025 0.000 0.966 308 D CA 1.175 55.158 54.000 -0.027 0.000 0.868 308 D CB 0.951 41.731 40.800 -0.033 0.000 0.943 308 D HN 0.421 nan 8.370 nan 0.000 0.514 309 L N 0.453 121.659 121.223 -0.028 0.000 2.493 309 L HA 0.339 4.678 4.340 -0.001 0.000 0.265 309 L C -1.636 175.202 176.870 -0.054 0.000 0.954 309 L CA -0.758 54.058 54.840 -0.040 0.000 0.844 309 L CB 2.411 44.451 42.059 -0.032 0.000 1.302 309 L HN -0.367 nan 8.230 nan 0.000 0.405 310 V N 5.588 125.452 119.914 -0.083 0.000 2.378 310 V HA 0.639 4.759 4.120 -0.001 0.000 0.288 310 V C -0.479 175.550 176.094 -0.109 0.000 1.016 310 V CA -0.561 61.684 62.300 -0.092 0.000 0.840 310 V CB 1.772 33.504 31.823 -0.151 0.000 0.994 310 V HN 0.562 nan 8.190 nan 0.000 0.431 311 V N 4.465 124.327 119.914 -0.086 0.000 2.513 311 V HA 0.474 4.594 4.120 -0.001 0.000 0.299 311 V C -0.326 175.744 176.094 -0.040 0.000 1.035 311 V CA -0.765 61.509 62.300 -0.043 0.000 0.889 311 V CB 1.855 33.673 31.823 -0.007 0.000 0.988 311 V HN 0.790 nan 8.190 nan 0.000 0.440 312 H N 4.370 123.481 119.070 0.068 0.000 2.724 312 H HA 0.176 4.732 4.556 -0.001 0.000 0.278 312 H C 0.141 175.532 175.328 0.105 0.000 1.159 312 H CA -0.134 55.966 56.048 0.087 0.000 1.254 312 H CB 1.090 30.841 29.762 -0.019 0.000 1.412 312 H HN 0.802 nan 8.280 nan 0.000 0.488 313 Y N 3.988 124.352 120.300 0.107 0.000 2.089 313 Y HA -0.120 4.430 4.550 -0.000 0.000 0.282 313 Y C 0.690 176.636 175.900 0.077 0.000 1.139 313 Y CA 1.421 59.557 58.100 0.060 0.000 1.123 313 Y CB 0.430 38.903 38.460 0.022 0.000 0.980 313 Y HN 0.334 nan 8.280 nan 0.000 0.493 314 R N -0.084 120.528 120.500 0.187 0.000 2.782 314 R HA 0.488 4.827 4.340 -0.001 0.000 0.258 314 R C -0.793 175.588 176.300 0.135 0.000 1.055 314 R CA -0.849 55.306 56.100 0.091 0.000 1.065 314 R CB 1.157 31.536 30.300 0.132 0.000 1.172 314 R HN 0.102 nan 8.270 nan 0.000 0.510 315 L N 1.177 122.449 121.223 0.082 0.000 2.454 315 L HA 0.492 4.831 4.340 -0.001 0.000 0.256 315 L C -2.033 174.887 176.870 0.083 0.000 1.136 315 L CA -2.235 52.642 54.840 0.063 0.000 0.804 315 L CB 0.379 42.446 42.059 0.013 0.000 1.181 315 L HN 0.280 nan 8.230 nan 0.000 0.469 316 P HA 0.177 nan 4.420 nan 0.000 0.284 316 P C -0.932 176.397 177.300 0.048 0.000 1.253 316 P CA -0.413 62.730 63.100 0.071 0.000 0.800 316 P CB 0.619 32.382 31.700 0.105 0.000 0.961 317 D N 1.699 122.119 120.400 0.034 0.000 2.344 317 D HA 0.053 4.693 4.640 -0.001 0.000 0.242 317 D C 0.711 177.021 176.300 0.017 0.000 1.159 317 D CA 0.598 54.611 54.000 0.022 0.000 0.859 317 D CB -0.145 40.665 40.800 0.016 0.000 0.925 317 D HN 0.420 nan 8.370 nan 0.000 0.510 318 R N -2.610 117.907 120.500 0.028 0.000 3.231 318 R HA 0.389 4.728 4.340 -0.001 0.000 0.279 318 R C -0.411 175.923 176.300 0.057 0.000 0.990 318 R CA -0.565 55.550 56.100 0.026 0.000 0.879 318 R CB -0.033 30.271 30.300 0.007 0.000 1.289 318 R HN -0.218 nan 8.270 nan 0.000 0.529 319 A N 0.757 123.603 122.820 0.044 0.000 2.125 319 A HA -0.141 4.179 4.320 -0.001 0.000 0.219 319 A C 1.762 179.419 177.584 0.121 0.000 1.156 319 A CA 1.873 53.949 52.037 0.065 0.000 0.671 319 A CB -0.457 18.552 19.000 0.015 0.000 0.794 319 A HN 0.788 nan 8.150 nan 0.000 0.459 320 E N -0.054 120.191 120.200 0.075 0.000 2.051 320 E HA 0.055 4.404 4.350 -0.001 0.000 0.189 320 E C 2.181 178.819 176.600 0.064 0.000 0.979 320 E CA 1.120 57.558 56.400 0.064 0.000 0.803 320 E CB -0.338 29.347 29.700 -0.024 0.000 0.761 320 E HN 0.474 nan 8.360 nan 0.000 0.451 321 A N 0.175 123.008 122.820 0.022 0.000 1.873 321 A HA -0.257 4.063 4.320 -0.001 0.000 0.218 321 A C 2.160 179.784 177.584 0.067 0.000 1.193 321 A CA 1.869 53.908 52.037 0.004 0.000 0.629 321 A CB -1.253 17.746 19.000 -0.003 0.000 0.826 321 A HN 0.551 nan 8.150 nan 0.000 0.447 322 Y N -0.031 120.283 120.300 0.023 0.000 2.014 322 Y HA -0.288 4.262 4.550 -0.001 0.000 0.270 322 Y C 2.533 178.494 175.900 0.102 0.000 1.145 322 Y CA 2.455 60.598 58.100 0.072 0.000 1.106 322 Y CB -0.177 38.296 38.460 0.021 0.000 0.968 322 Y HN 0.269 nan 8.280 nan 0.000 0.484 323 Q N -0.427 119.646 119.800 0.456 0.000 2.541 323 Q HA -0.170 4.170 4.340 -0.001 0.000 0.215 323 Q C 1.783 177.901 176.000 0.197 0.000 0.977 323 Q CA 1.133 57.144 55.803 0.347 0.000 0.934 323 Q CB -0.403 28.518 28.738 0.305 0.000 0.988 323 Q HN 0.724 nan 8.270 nan 0.000 0.521 324 H N -0.748 118.326 119.070 0.007 0.000 2.370 324 H HA 0.121 4.677 4.556 -0.001 0.000 0.304 324 H C 1.796 177.024 175.328 -0.167 0.000 1.055 324 H CA 0.497 56.512 56.048 -0.056 0.000 1.373 324 H CB 0.686 30.411 29.762 -0.062 0.000 1.423 324 H HN 0.151 nan 8.280 nan 0.000 0.533 325 R N 0.280 120.629 120.500 -0.253 0.000 2.062 325 R HA -0.071 4.269 4.340 -0.001 0.000 0.231 325 R C 2.530 178.601 176.300 -0.380 0.000 1.136 325 R CA 1.604 57.294 56.100 -0.683 0.000 0.948 325 R CB -0.126 29.485 30.300 -1.149 0.000 0.845 325 R HN 0.114 nan 8.270 nan 0.000 0.430 326 S N 0.214 115.702 115.700 -0.354 0.000 2.382 326 S HA -0.091 4.379 4.470 -0.001 0.000 0.228 326 S C 2.086 176.573 174.600 -0.189 0.000 1.027 326 S CA 1.094 59.095 58.200 -0.331 0.000 0.991 326 S CB -0.536 62.469 63.200 -0.324 0.000 0.823 326 S HN 0.616 nan 8.310 nan 0.000 0.469 327 G N 2.563 111.338 108.800 -0.042 0.000 2.606 327 G HA2 -0.296 3.664 3.960 -0.001 0.000 0.223 327 G HA3 -0.296 3.664 3.960 -0.001 0.000 0.223 327 G C 1.359 176.246 174.900 -0.022 0.000 1.106 327 G CA 0.727 45.833 45.100 0.009 0.000 0.745 327 G HN 0.460 nan 8.290 nan 0.000 0.597 328 R N -0.203 120.269 120.500 -0.046 0.000 2.316 328 R HA 0.046 4.386 4.340 -0.001 0.000 0.202 328 R C 0.722 177.011 176.300 -0.018 0.000 1.029 328 R CA 0.397 56.498 56.100 0.001 0.000 1.018 328 R CB -0.319 30.033 30.300 0.087 0.000 0.888 328 R HN 0.250 nan 8.270 nan 0.000 0.471 329 T N -0.027 114.473 114.554 -0.091 0.000 2.928 329 T HA 0.480 4.830 4.350 -0.001 0.000 0.284 329 T C -0.075 174.605 174.700 -0.033 0.000 1.008 329 T CA 0.455 62.487 62.100 -0.113 0.000 1.057 329 T CB 1.376 70.081 68.868 -0.271 0.000 1.018 329 T HN 0.517 nan 8.240 nan 0.000 0.493 330 G N 2.999 111.797 108.800 -0.003 0.000 2.999 330 G HA2 -0.123 3.837 3.960 -0.001 0.000 0.686 330 G HA3 -0.123 3.837 3.960 -0.001 0.000 0.686 330 G C 0.103 175.024 174.900 0.034 0.000 1.057 330 G CA 0.004 45.131 45.100 0.045 0.000 0.784 330 G HN 0.782 nan 8.290 nan 0.000 0.575 331 R N 1.805 122.319 120.500 0.024 0.000 3.199 331 R HA 0.807 5.147 4.340 -0.001 0.000 0.158 331 R C 0.846 177.155 176.300 0.016 0.000 1.302 331 R CA 0.691 56.799 56.100 0.014 0.000 1.139 331 R CB 0.110 30.407 30.300 -0.006 0.000 1.304 331 R HN 2.061 nan 8.270 nan 0.000 0.483 335 G N -0.309 108.543 108.800 0.086 0.000 2.447 335 G HA2 0.441 4.400 3.960 -0.001 0.000 0.211 335 G HA3 0.441 4.400 3.960 -0.001 0.000 0.211 335 G C 0.619 175.647 174.900 0.213 0.000 1.184 335 G CA 0.946 46.130 45.100 0.139 0.000 0.813 335 G HN 0.809 nan 8.290 nan 0.000 0.540 336 G N -0.926 107.962 108.800 0.148 0.000 2.337 336 G HA2 0.309 4.269 3.960 -0.001 0.000 0.197 336 G HA3 0.309 4.269 3.960 -0.001 0.000 0.197 336 G C -0.587 174.364 174.900 0.085 0.000 1.238 336 G CA 0.188 45.342 45.100 0.090 0.000 1.119 336 G HN 1.014 nan 8.290 nan 0.000 0.514 337 R N -2.077 118.416 120.500 -0.011 0.000 2.825 337 R HA 0.586 4.926 4.340 -0.001 0.000 0.274 337 R C -2.165 174.076 176.300 -0.099 0.000 1.026 337 R CA -0.191 55.922 56.100 0.022 0.000 0.867 337 R CB 1.247 31.572 30.300 0.042 0.000 1.268 337 R HN 1.414 nan 8.270 nan 0.000 0.491 338 V N 2.200 122.105 119.914 -0.015 0.000 2.789 338 V HA 0.473 4.593 4.120 -0.001 0.000 0.300 338 V C -1.138 174.987 176.094 0.052 0.000 1.184 338 V CA -0.831 61.444 62.300 -0.042 0.000 0.930 338 V CB 1.987 33.776 31.823 -0.057 0.000 1.041 338 V HN 0.525 nan 8.190 nan 0.000 0.430 339 V N 5.698 125.645 119.914 0.054 0.000 2.495 339 V HA 0.598 4.717 4.120 -0.001 0.000 0.298 339 V C -0.821 175.347 176.094 0.123 0.000 1.031 339 V CA -0.554 61.792 62.300 0.077 0.000 0.871 339 V CB 1.794 33.650 31.823 0.056 0.000 0.988 339 V HN 0.706 nan 8.190 nan 0.000 0.432 340 L N 5.968 127.228 121.223 0.060 0.000 2.294 340 L HA 0.553 4.892 4.340 -0.001 0.000 0.283 340 L C -0.368 176.555 176.870 0.088 0.000 1.015 340 L CA -0.109 54.738 54.840 0.012 0.000 0.831 340 L CB 1.134 43.042 42.059 -0.252 0.000 1.217 340 L HN 0.376 nan 8.230 nan 0.000 0.420 341 L N 4.783 126.050 121.223 0.073 0.000 2.283 341 L HA 0.351 4.691 4.340 -0.001 0.000 0.287 341 L C -0.753 176.151 176.870 0.056 0.000 1.073 341 L CA -0.591 54.265 54.840 0.027 0.000 0.822 341 L CB 0.276 42.289 42.059 -0.076 0.000 1.186 341 L HN 0.609 nan 8.230 nan 0.000 0.436 342 Y N 1.724 121.992 120.300 -0.053 0.000 2.335 342 Y HA 0.766 5.315 4.550 -0.001 0.000 0.338 342 Y C 0.373 176.248 175.900 -0.041 0.000 0.977 342 Y CA -1.240 56.834 58.100 -0.043 0.000 1.114 342 Y CB 0.936 39.387 38.460 -0.016 0.000 1.182 342 Y HN 0.486 nan 8.280 nan 0.000 0.463 343 G N 3.919 112.725 108.800 0.010 0.000 2.572 343 G HA2 0.335 4.295 3.960 -0.001 0.000 0.261 343 G HA3 0.335 4.295 3.960 -0.001 0.000 0.261 343 G C -1.737 173.199 174.900 0.060 0.000 1.197 343 G CA -1.680 43.404 45.100 -0.028 0.000 0.870 343 G HN 0.560 nan 8.290 nan 0.000 0.548 344 P HA -0.112 nan 4.420 nan 0.000 0.216 344 P C 1.081 178.428 177.300 0.077 0.000 1.150 344 P CA 0.908 64.046 63.100 0.063 0.000 0.837 344 P CB 0.299 32.013 31.700 0.022 0.000 0.786 345 R N -0.028 120.504 120.500 0.053 0.000 2.480 345 R HA 0.168 4.508 4.340 -0.001 0.000 0.277 345 R C 1.198 177.526 176.300 0.047 0.000 1.008 345 R CA 0.172 56.298 56.100 0.043 0.000 1.090 345 R CB -0.267 30.048 30.300 0.026 0.000 1.234 345 R HN 0.424 nan 8.270 nan 0.000 0.549 346 E N -0.354 119.890 120.200 0.074 0.000 2.465 346 E HA 0.095 4.444 4.350 -0.001 0.000 0.209 346 E C 1.612 178.249 176.600 0.063 0.000 0.951 346 E CA -0.394 56.047 56.400 0.068 0.000 0.997 346 E CB 0.204 29.955 29.700 0.086 0.000 1.025 346 E HN -0.053 nan 8.360 nan 0.000 0.500 347 R N 2.219 122.778 120.500 0.098 0.000 2.196 347 R HA -0.253 4.087 4.340 -0.001 0.000 0.259 347 R C 1.736 178.030 176.300 -0.010 0.000 1.154 347 R CA 1.828 57.955 56.100 0.044 0.000 0.976 347 R CB -0.230 30.123 30.300 0.088 0.000 0.888 347 R HN 0.170 nan 8.270 nan 0.000 0.453 348 R N 0.336 120.840 120.500 0.007 0.000 2.064 348 R HA -0.112 4.227 4.340 -0.001 0.000 0.228 348 R C 1.946 178.239 176.300 -0.011 0.000 1.144 348 R CA 1.815 57.912 56.100 -0.005 0.000 0.932 348 R CB -0.502 29.799 30.300 0.002 0.000 0.833 348 R HN 0.485 nan 8.270 nan 0.000 0.429 349 D N 0.498 120.897 120.400 -0.001 0.000 2.403 349 D HA -0.090 4.550 4.640 -0.001 0.000 0.227 349 D C 1.668 177.966 176.300 -0.003 0.000 0.995 349 D CA 0.486 54.485 54.000 -0.001 0.000 0.928 349 D CB -0.176 40.628 40.800 0.006 0.000 0.887 349 D HN 0.090 nan 8.370 nan 0.000 0.529 350 V N 1.043 120.946 119.914 -0.018 0.000 2.270 350 V HA -0.250 3.869 4.120 -0.001 0.000 0.245 350 V C 2.411 178.502 176.094 -0.004 0.000 1.043 350 V CA 1.855 64.139 62.300 -0.028 0.000 1.014 350 V CB -0.662 31.077 31.823 -0.139 0.000 0.645 350 V HN 0.090 nan 8.190 nan 0.000 0.447 351 E N 0.440 120.616 120.200 -0.040 0.000 2.118 351 E HA -0.197 4.153 4.350 -0.001 0.000 0.195 351 E C 2.284 178.856 176.600 -0.047 0.000 0.992 351 E CA 1.406 57.773 56.400 -0.055 0.000 0.804 351 E CB -0.505 29.160 29.700 -0.059 0.000 0.741 351 E HN 0.583 nan 8.360 nan 0.000 0.458 352 A N 1.463 124.266 122.820 -0.029 0.000 1.869 352 A HA -0.237 4.083 4.320 -0.001 0.000 0.218 352 A C 2.147 179.716 177.584 -0.025 0.000 1.203 352 A CA 1.629 53.651 52.037 -0.025 0.000 0.638 352 A CB -0.789 18.203 19.000 -0.014 0.000 0.831 352 A HN 0.339 nan 8.150 nan 0.000 0.450 353 L N -0.684 120.536 121.223 -0.005 0.000 2.240 353 L HA -0.053 4.286 4.340 -0.001 0.000 0.211 353 L C 2.169 179.037 176.870 -0.004 0.000 1.106 353 L CA 2.243 57.083 54.840 -0.001 0.000 0.793 353 L CB -0.825 41.246 42.059 0.019 0.000 0.927 353 L HN 0.691 nan 8.230 nan 0.000 0.446 354 E N 0.357 120.565 120.200 0.013 0.000 2.033 354 E HA -0.297 4.053 4.350 -0.001 0.000 0.199 354 E C 2.329 178.769 176.600 -0.267 0.000 1.011 354 E CA 1.774 58.069 56.400 -0.175 0.000 0.815 354 E CB -0.144 29.422 29.700 -0.225 0.000 0.755 354 E HN 0.358 nan 8.360 nan 0.000 0.451 355 R N 0.762 121.159 120.500 -0.172 0.000 2.115 355 R HA -0.013 4.327 4.340 -0.001 0.000 0.226 355 R C 2.025 178.257 176.300 -0.113 0.000 1.100 355 R CA 1.253 57.265 56.100 -0.147 0.000 0.980 355 R CB -0.562 29.674 30.300 -0.108 0.000 0.875 355 R HN 0.185 nan 8.270 nan 0.000 0.445 356 A N 1.041 123.808 122.820 -0.088 0.000 1.958 356 A HA -0.150 4.169 4.320 -0.001 0.000 0.221 356 A C 2.264 179.800 177.584 -0.080 0.000 1.178 356 A CA 1.950 53.947 52.037 -0.067 0.000 0.642 356 A CB -0.672 18.301 19.000 -0.046 0.000 0.816 356 A HN 0.250 nan 8.150 nan 0.000 0.453 357 V N -1.645 118.196 119.914 -0.121 0.000 3.174 357 V HA 0.381 4.500 4.120 -0.001 0.000 0.254 357 V C 1.467 177.481 176.094 -0.133 0.000 1.120 357 V CA 1.617 63.834 62.300 -0.139 0.000 1.114 357 V CB -0.038 31.635 31.823 -0.250 0.000 0.756 357 V HN 1.403 nan 8.190 nan 0.000 0.467 358 G N 0.732 109.436 108.800 -0.160 0.000 2.130 358 G HA2 -0.186 3.774 3.960 -0.001 0.000 0.216 358 G HA3 -0.186 3.774 3.960 -0.001 0.000 0.216 358 G C 0.150 174.940 174.900 -0.184 0.000 0.999 358 G CA 0.202 45.215 45.100 -0.144 0.000 0.686 358 G HN 0.518 nan 8.290 nan 0.000 0.515 359 R N -1.034 119.289 120.500 -0.295 0.000 2.799 359 R HA 0.619 4.958 4.340 -0.001 0.000 0.270 359 R C -0.484 175.465 176.300 -0.584 0.000 1.010 359 R CA -1.067 54.824 56.100 -0.349 0.000 0.916 359 R CB 1.429 31.565 30.300 -0.274 0.000 1.228 359 R HN 0.155 nan 8.270 nan 0.000 0.469 360 R N 1.552 121.781 120.500 -0.452 0.000 2.265 360 R HA 0.322 4.662 4.340 -0.001 0.000 0.328 360 R C -0.807 175.272 176.300 -0.368 0.000 0.969 360 R CA -0.400 55.418 56.100 -0.470 0.000 0.832 360 R CB 0.839 31.001 30.300 -0.231 0.000 1.139 360 R HN 0.344 nan 8.270 nan 0.000 0.457 361 F N 2.127 122.062 119.950 -0.025 0.000 2.412 361 F HA 0.209 4.736 4.527 -0.000 0.000 0.348 361 F C 1.229 177.039 175.800 0.017 0.000 1.102 361 F CA -0.636 57.375 58.000 0.019 0.000 1.196 361 F CB 0.561 39.578 39.000 0.028 0.000 1.144 361 F HN 0.076 nan 8.300 nan 0.000 0.541 362 K N 3.964 124.497 120.400 0.221 0.000 2.412 362 K HA 0.116 4.436 4.320 -0.001 0.000 0.281 362 K C -0.243 176.453 176.600 0.160 0.000 1.027 362 K CA -0.113 56.259 56.287 0.142 0.000 0.989 362 K CB 0.426 33.000 32.500 0.123 0.000 0.935 362 K HN 0.732 nan 8.250 nan 0.000 0.475 363 R N 2.446 123.022 120.500 0.126 0.000 2.248 363 R HA 0.245 4.584 4.340 -0.001 0.000 0.328 363 R C -0.471 175.918 176.300 0.149 0.000 1.067 363 R CA -0.345 55.850 56.100 0.159 0.000 0.924 363 R CB 1.112 31.488 30.300 0.127 0.000 1.013 363 R HN 0.310 nan 8.270 nan 0.000 0.454 364 V N 3.798 123.813 119.914 0.168 0.000 2.925 364 V HA 0.339 4.459 4.120 -0.001 0.000 0.311 364 V C -0.968 175.186 176.094 0.100 0.000 1.104 364 V CA -0.997 61.374 62.300 0.118 0.000 0.954 364 V CB 2.381 34.266 31.823 0.103 0.000 1.022 364 V HN 0.725 nan 8.190 nan 0.000 0.427 365 N N 4.641 123.381 118.700 0.066 0.000 2.513 365 N HA 0.487 5.226 4.740 -0.001 0.000 0.274 365 N C -2.567 172.958 175.510 0.024 0.000 1.189 365 N CA -1.086 51.986 53.050 0.035 0.000 0.975 365 N CB 0.875 39.380 38.487 0.031 0.000 1.157 365 N HN 0.509 nan 8.380 nan 0.000 0.465 366 P HA 0.153 nan 4.420 nan 0.000 0.268 366 P C -2.338 174.976 177.300 0.024 0.000 1.208 366 P CA -0.495 62.609 63.100 0.005 0.000 0.777 366 P CB -0.268 31.424 31.700 -0.014 0.000 0.875 367 P HA 0.091 nan 4.420 nan 0.000 0.271 367 P C -0.401 176.923 177.300 0.040 0.000 1.218 367 P CA 0.098 63.226 63.100 0.046 0.000 0.780 367 P CB 0.166 31.905 31.700 0.065 0.000 0.901 368 T N 4.931 119.507 114.554 0.037 0.000 2.916 368 T HA 0.045 4.394 4.350 -0.001 0.000 0.303 368 T C -1.355 173.364 174.700 0.031 0.000 1.025 368 T CA -0.545 61.573 62.100 0.029 0.000 1.142 368 T CB -0.078 68.805 68.868 0.026 0.000 0.947 368 T HN 0.336 nan 8.240 nan 0.000 0.544 369 P HA -0.181 nan 4.420 nan 0.000 0.217 369 P C 1.404 178.712 177.300 0.013 0.000 1.162 369 P CA 1.379 64.490 63.100 0.018 0.000 0.901 369 P CB 0.179 31.885 31.700 0.010 0.000 0.793 370 E N -0.536 119.670 120.200 0.009 0.000 2.072 370 E HA -0.188 4.162 4.350 -0.001 0.000 0.191 370 E C 2.057 178.667 176.600 0.017 0.000 0.985 370 E CA 0.919 57.322 56.400 0.004 0.000 0.801 370 E CB -0.383 29.317 29.700 0.000 0.000 0.750 370 E HN 0.441 nan 8.360 nan 0.000 0.452 371 E N 0.536 120.754 120.200 0.029 0.000 2.038 371 E HA -0.190 4.159 4.350 -0.001 0.000 0.195 371 E C 2.272 178.905 176.600 0.055 0.000 1.000 371 E CA 1.468 57.894 56.400 0.044 0.000 0.803 371 E CB -0.037 29.692 29.700 0.049 0.000 0.750 371 E HN 0.064 nan 8.360 nan 0.000 0.448 372 V N 1.523 121.469 119.914 0.054 0.000 2.255 372 V HA -0.272 3.848 4.120 -0.001 0.000 0.247 372 V C 2.410 178.508 176.094 0.007 0.000 1.051 372 V CA 1.772 64.107 62.300 0.059 0.000 1.018 372 V CB -0.582 31.281 31.823 0.067 0.000 0.641 372 V HN 0.252 nan 8.190 nan 0.000 0.445 373 L N 0.459 121.682 121.223 -0.000 0.000 1.989 373 L HA -0.216 4.124 4.340 -0.001 0.000 0.211 373 L C 2.484 179.369 176.870 0.026 0.000 1.071 373 L CA 2.589 57.420 54.840 -0.016 0.000 0.749 373 L CB -0.664 41.381 42.059 -0.024 0.000 0.890 373 L HN 0.364 nan 8.230 nan 0.000 0.431 374 E N 0.017 120.244 120.200 0.045 0.000 2.070 374 E HA -0.248 4.101 4.350 -0.001 0.000 0.197 374 E C 2.066 178.768 176.600 0.169 0.000 1.004 374 E CA 1.826 58.291 56.400 0.110 0.000 0.805 374 E CB -0.534 29.216 29.700 0.084 0.000 0.744 374 E HN 0.634 nan 8.360 nan 0.000 0.451 375 A N 0.841 123.724 122.820 0.105 0.000 1.865 375 A HA -0.287 4.033 4.320 -0.001 0.000 0.217 375 A C 2.087 179.707 177.584 0.060 0.000 1.191 375 A CA 2.188 54.288 52.037 0.104 0.000 0.623 375 A CB -0.648 18.427 19.000 0.125 0.000 0.826 375 A HN 0.255 nan 8.150 nan 0.000 0.444 376 K N -1.367 118.968 120.400 -0.109 0.000 2.077 376 K HA -0.260 4.059 4.320 -0.001 0.000 0.213 376 K C 1.976 178.588 176.600 0.019 0.000 1.051 376 K CA 1.959 58.086 56.287 -0.267 0.000 0.929 376 K CB -0.389 31.908 32.500 -0.337 0.000 0.715 376 K HN 0.832 nan 8.250 nan 0.000 0.451 377 W N 2.612 123.860 121.300 -0.087 0.000 2.335 377 W HA -0.266 4.393 4.660 -0.001 0.000 0.311 377 W C 1.853 178.364 176.519 -0.013 0.000 1.213 377 W CA 1.810 59.126 57.345 -0.049 0.000 1.274 377 W CB -0.074 29.364 29.460 -0.037 0.000 1.148 377 W HN 0.081 nan 8.180 nan 0.000 0.498 378 R N -0.774 119.710 120.500 -0.027 0.000 2.115 378 R HA -0.218 4.122 4.340 -0.001 0.000 0.230 378 R C 2.152 178.398 176.300 -0.089 0.000 1.111 378 R CA 1.756 57.768 56.100 -0.147 0.000 0.976 378 R CB -1.384 28.921 30.300 0.007 0.000 0.870 378 R HN 0.233 nan 8.270 nan 0.000 0.445 379 H N 1.754 120.773 119.070 -0.084 0.000 2.267 379 H HA -0.125 4.431 4.556 -0.001 0.000 0.297 379 H C 1.902 177.164 175.328 -0.110 0.000 1.080 379 H CA 1.738 57.761 56.048 -0.041 0.000 1.278 379 H CB -0.371 29.424 29.762 0.054 0.000 1.365 379 H HN 0.139 nan 8.280 nan 0.000 0.489 380 L N 0.491 121.556 121.223 -0.263 0.000 1.997 380 L HA -0.207 4.132 4.340 -0.001 0.000 0.216 380 L C 2.338 178.976 176.870 -0.387 0.000 1.074 380 L CA 1.696 56.329 54.840 -0.344 0.000 0.763 380 L CB -1.258 40.659 42.059 -0.237 0.000 0.890 380 L HN 0.391 nan 8.230 nan 0.000 0.434 381 L N -0.612 120.303 121.223 -0.514 0.000 2.021 381 L HA -0.317 4.023 4.340 -0.001 0.000 0.215 381 L C 2.704 179.406 176.870 -0.279 0.000 1.074 381 L CA 2.210 56.767 54.840 -0.471 0.000 0.760 381 L CB -1.785 39.946 42.059 -0.547 0.000 0.889 381 L HN 0.507 nan 8.230 nan 0.000 0.433 382 A N 0.121 122.806 122.820 -0.225 0.000 1.859 382 A HA -0.287 4.032 4.320 -0.001 0.000 0.218 382 A C 2.361 179.855 177.584 -0.150 0.000 1.209 382 A CA 2.190 54.144 52.037 -0.138 0.000 0.639 382 A CB -0.686 18.276 19.000 -0.062 0.000 0.835 382 A HN 0.375 nan 8.150 nan 0.000 0.450 383 R N -0.687 119.675 120.500 -0.230 0.000 2.143 383 R HA -0.199 4.141 4.340 -0.001 0.000 0.239 383 R C 2.204 178.429 176.300 -0.126 0.000 1.126 383 R CA 1.863 57.849 56.100 -0.190 0.000 0.927 383 R CB -0.906 29.237 30.300 -0.262 0.000 0.860 383 R HN 0.549 nan 8.270 nan 0.000 0.433 384 L N 0.256 121.388 121.223 -0.152 0.000 2.010 384 L HA -0.302 4.037 4.340 -0.001 0.000 0.219 384 L C 2.709 179.532 176.870 -0.079 0.000 1.077 384 L CA 1.656 56.425 54.840 -0.118 0.000 0.773 384 L CB -0.758 41.202 42.059 -0.166 0.000 0.892 384 L HN 0.385 nan 8.230 nan 0.000 0.436 385 A N -0.181 122.583 122.820 -0.092 0.000 2.032 385 A HA -0.218 4.102 4.320 -0.001 0.000 0.221 385 A C 2.182 179.762 177.584 -0.007 0.000 1.165 385 A CA 1.597 53.603 52.037 -0.052 0.000 0.645 385 A CB -0.530 18.432 19.000 -0.062 0.000 0.807 385 A HN 0.440 nan 8.150 nan 0.000 0.453 386 R N -0.808 119.685 120.500 -0.012 0.000 2.310 386 R HA 0.160 4.500 4.340 -0.001 0.000 0.202 386 R C -0.346 175.980 176.300 0.042 0.000 0.933 386 R CA -0.138 55.968 56.100 0.011 0.000 1.054 386 R CB 0.027 30.325 30.300 -0.004 0.000 0.985 386 R HN 0.285 nan 8.270 nan 0.000 0.489 387 V N 3.742 123.699 119.914 0.073 0.000 2.470 387 V HA 0.108 4.228 4.120 -0.001 0.000 0.276 387 V C -2.014 174.197 176.094 0.194 0.000 1.040 387 V CA -1.704 60.681 62.300 0.141 0.000 1.008 387 V CB 0.891 32.832 31.823 0.197 0.000 0.990 387 V HN 0.009 nan 8.190 nan 0.000 0.477 388 P HA 0.065 nan 4.420 nan 0.000 0.267 388 P C 0.814 178.075 177.300 -0.065 0.000 1.209 388 P CA -0.027 63.096 63.100 0.038 0.000 0.763 388 P CB 0.642 32.343 31.700 0.003 0.000 0.816 389 E N 5.256 125.379 120.200 -0.129 0.000 2.164 389 E HA -0.329 4.020 4.350 -0.001 0.000 0.206 389 E C 1.107 177.310 176.600 -0.661 0.000 1.032 389 E CA 2.100 58.192 56.400 -0.514 0.000 0.832 389 E CB -0.475 29.098 29.700 -0.212 0.000 0.742 389 E HN 0.257 nan 8.360 nan 0.000 0.460 390 K N 0.266 120.474 120.400 -0.320 0.000 2.148 390 K HA -0.112 4.207 4.320 -0.001 0.000 0.204 390 K C 1.696 178.147 176.600 -0.248 0.000 1.050 390 K CA 1.411 57.548 56.287 -0.250 0.000 0.942 390 K CB -0.275 32.141 32.500 -0.139 0.000 0.724 390 K HN 0.321 nan 8.250 nan 0.000 0.446 391 D N 0.693 120.982 120.400 -0.186 0.000 2.075 391 D HA -0.147 4.492 4.640 -0.001 0.000 0.196 391 D C 2.049 178.318 176.300 -0.051 0.000 0.985 391 D CA 1.308 55.276 54.000 -0.053 0.000 0.834 391 D CB -0.610 40.241 40.800 0.086 0.000 0.987 391 D HN 0.436 nan 8.370 nan 0.000 0.452 392 Y N 0.421 120.769 120.300 0.081 0.000 2.439 392 Y HA 0.127 4.677 4.550 -0.001 0.000 0.292 392 Y C 2.196 178.088 175.900 -0.013 0.000 1.130 392 Y CA 0.522 58.731 58.100 0.183 0.000 1.254 392 Y CB -0.412 38.160 38.460 0.187 0.000 1.000 392 Y HN -0.208 nan 8.280 nan 0.000 0.554 393 R N 1.284 121.588 120.500 -0.325 0.000 2.174 393 R HA -0.187 4.152 4.340 -0.001 0.000 0.253 393 R C 1.801 177.958 176.300 -0.238 0.000 1.165 393 R CA 2.031 57.992 56.100 -0.233 0.000 0.984 393 R CB -0.411 29.703 30.300 -0.310 0.000 0.873 393 R HN 0.533 nan 8.270 nan 0.000 0.456 394 L N -0.352 120.582 121.223 -0.483 0.000 2.549 394 L HA -0.133 4.206 4.340 -0.001 0.000 0.229 394 L C 0.688 177.150 176.870 -0.679 0.000 1.158 394 L CA 1.028 55.443 54.840 -0.707 0.000 0.842 394 L CB -0.119 41.327 42.059 -1.021 0.000 0.952 394 L HN 0.331 nan 8.230 nan 0.000 0.452 395 Y N -2.512 117.831 120.300 0.071 0.000 2.626 395 Y HA 0.169 4.719 4.550 -0.001 0.000 0.248 395 Y C 2.105 178.060 175.900 0.091 0.000 1.147 395 Y CA -0.600 57.583 58.100 0.138 0.000 1.219 395 Y CB -0.158 38.470 38.460 0.280 0.000 1.279 395 Y HN -0.053 nan 8.280 nan 0.000 0.541 396 Q N 1.038 120.918 119.800 0.133 0.000 2.096 396 Q HA -0.216 4.123 4.340 -0.001 0.000 0.204 396 Q C 1.603 177.640 176.000 0.061 0.000 0.982 396 Q CA 2.387 58.265 55.803 0.124 0.000 0.850 396 Q CB -0.070 28.723 28.738 0.092 0.000 0.901 396 Q HN 0.513 nan 8.270 nan 0.000 0.422 397 D N -1.377 118.971 120.400 -0.087 0.000 2.084 397 D HA -0.166 4.474 4.640 -0.001 0.000 0.194 397 D C 1.224 177.525 176.300 0.002 0.000 0.990 397 D CA 1.200 55.129 54.000 -0.119 0.000 0.826 397 D CB -0.010 40.617 40.800 -0.289 0.000 0.971 397 D HN 0.152 nan 8.370 nan 0.000 0.453 398 F N 1.217 121.231 119.950 0.105 0.000 2.065 398 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 398 F C 2.517 178.353 175.800 0.059 0.000 1.112 398 F CA 1.022 59.073 58.000 0.084 0.000 1.212 398 F CB -1.438 37.627 39.000 0.109 0.000 0.975 398 F HN 0.008 nan 8.300 nan 0.000 0.476 399 A N 0.621 123.605 122.820 0.273 0.000 1.869 399 A HA -0.191 4.129 4.320 -0.001 0.000 0.218 399 A C 2.676 180.354 177.584 0.156 0.000 1.203 399 A CA 2.431 54.556 52.037 0.146 0.000 0.638 399 A CB -1.664 17.438 19.000 0.170 0.000 0.831 399 A HN 0.434 nan 8.150 nan 0.000 0.450 400 G N -0.670 108.257 108.800 0.212 0.000 2.505 400 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.220 400 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.220 400 G C 1.686 176.696 174.900 0.182 0.000 1.145 400 G CA 1.087 46.323 45.100 0.226 0.000 0.761 400 G HN 0.595 nan 8.290 nan 0.000 0.571 401 R N -0.235 120.354 120.500 0.149 0.000 2.117 401 R HA -0.020 4.319 4.340 -0.001 0.000 0.243 401 R C 2.640 178.994 176.300 0.089 0.000 1.143 401 R CA 1.077 57.252 56.100 0.125 0.000 0.968 401 R CB -0.597 29.797 30.300 0.156 0.000 0.863 401 R HN 0.381 nan 8.270 nan 0.000 0.444 402 L N -0.624 120.628 121.223 0.048 0.000 2.044 402 L HA -0.120 4.220 4.340 -0.001 0.000 0.205 402 L C 2.310 179.157 176.870 -0.038 0.000 1.075 402 L CA 1.294 56.106 54.840 -0.047 0.000 0.747 402 L CB -0.379 41.579 42.059 -0.168 0.000 0.903 402 L HN 0.084 nan 8.230 nan 0.000 0.435 403 F N -0.235 119.738 119.950 0.039 0.000 2.161 403 F HA -0.271 4.256 4.527 -0.000 0.000 0.300 403 F C 2.590 178.405 175.800 0.025 0.000 1.089 403 F CA 0.834 58.851 58.000 0.028 0.000 1.282 403 F CB -0.356 38.662 39.000 0.029 0.000 1.010 403 F HN 0.076 nan 8.300 nan 0.000 0.485 404 A N -0.407 122.543 122.820 0.217 0.000 1.883 404 A HA -0.252 4.067 4.320 -0.001 0.000 0.217 404 A C 2.163 179.801 177.584 0.091 0.000 1.186 404 A CA 1.975 54.091 52.037 0.131 0.000 0.624 404 A CB -0.717 18.347 19.000 0.106 0.000 0.822 404 A HN 0.414 nan 8.150 nan 0.000 0.444 405 E N -0.960 119.284 120.200 0.073 0.000 2.230 405 E HA 0.100 4.450 4.350 -0.001 0.000 0.192 405 E C 1.067 177.695 176.600 0.047 0.000 0.987 405 E CA 0.608 57.037 56.400 0.048 0.000 0.841 405 E CB -0.222 29.496 29.700 0.030 0.000 0.783 405 E HN 0.725 nan 8.360 nan 0.000 0.481 406 G N 2.263 111.101 108.800 0.064 0.000 2.338 406 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.296 406 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.296 406 G C -0.078 174.842 174.900 0.033 0.000 1.040 406 G CA 0.515 45.657 45.100 0.070 0.000 1.004 406 G HN 0.190 nan 8.290 nan 0.000 0.509 407 R N 0.207 120.712 120.500 0.008 0.000 2.755 407 R HA 0.365 4.704 4.340 -0.001 0.000 0.268 407 R C 1.832 178.119 176.300 -0.021 0.000 1.295 407 R CA -0.428 55.669 56.100 -0.006 0.000 1.379 407 R CB 0.728 31.022 30.300 -0.010 0.000 1.170 407 R HN 0.193 nan 8.270 nan 0.000 0.584 408 V N 2.140 122.047 119.914 -0.013 0.000 2.311 408 V HA -0.374 3.745 4.120 -0.001 0.000 0.256 408 V C 1.589 177.661 176.094 -0.036 0.000 1.077 408 V CA 2.169 64.454 62.300 -0.024 0.000 1.067 408 V CB -0.213 31.603 31.823 -0.013 0.000 0.659 408 V HN 0.641 nan 8.190 nan 0.000 0.451 409 E N -0.127 120.055 120.200 -0.030 0.000 2.097 409 E HA -0.212 4.138 4.350 -0.001 0.000 0.196 409 E C 2.030 178.607 176.600 -0.038 0.000 1.000 409 E CA 1.660 58.041 56.400 -0.032 0.000 0.804 409 E CB -0.709 28.976 29.700 -0.025 0.000 0.740 409 E HN 0.511 nan 8.360 nan 0.000 0.454 410 V N 0.373 120.263 119.914 -0.040 0.000 2.295 410 V HA -0.233 3.887 4.120 -0.001 0.000 0.246 410 V C 2.248 178.306 176.094 -0.061 0.000 1.049 410 V CA 1.527 63.798 62.300 -0.049 0.000 1.024 410 V CB -0.539 31.254 31.823 -0.050 0.000 0.648 410 V HN 0.151 nan 8.190 nan 0.000 0.447 411 V N 0.205 120.076 119.914 -0.072 0.000 2.515 411 V HA -0.224 3.896 4.120 -0.001 0.000 0.250 411 V C 2.707 178.767 176.094 -0.056 0.000 1.058 411 V CA 1.755 64.006 62.300 -0.082 0.000 1.064 411 V CB -0.979 30.779 31.823 -0.108 0.000 0.675 411 V HN 0.556 nan 8.190 nan 0.000 0.461 412 A N 0.194 122.983 122.820 -0.051 0.000 1.892 412 A HA -0.215 4.105 4.320 -0.001 0.000 0.218 412 A C 2.428 179.989 177.584 -0.039 0.000 1.188 412 A CA 2.301 54.311 52.037 -0.046 0.000 0.631 412 A CB -0.834 18.138 19.000 -0.047 0.000 0.822 412 A HN 0.595 nan 8.150 nan 0.000 0.447 413 A N -0.620 122.176 122.820 -0.041 0.000 1.972 413 A HA 0.005 4.325 4.320 -0.001 0.000 0.219 413 A C 2.160 179.720 177.584 -0.040 0.000 1.169 413 A CA 1.319 53.333 52.037 -0.038 0.000 0.635 413 A CB -0.510 18.467 19.000 -0.039 0.000 0.810 413 A HN 0.487 nan 8.150 nan 0.000 0.446 414 L N -0.527 120.668 121.223 -0.047 0.000 1.970 414 L HA -0.233 4.106 4.340 -0.001 0.000 0.212 414 L C 2.643 179.495 176.870 -0.030 0.000 1.071 414 L CA 1.811 56.623 54.840 -0.048 0.000 0.751 414 L CB -0.631 41.394 42.059 -0.057 0.000 0.889 414 L HN 0.437 nan 8.230 nan 0.000 0.432 415 L N -0.536 120.678 121.223 -0.015 0.000 2.042 415 L HA -0.226 4.113 4.340 -0.001 0.000 0.210 415 L C 2.832 179.701 176.870 -0.002 0.000 1.076 415 L CA 1.240 56.087 54.840 0.012 0.000 0.749 415 L CB -0.915 41.160 42.059 0.027 0.000 0.893 415 L HN 0.288 nan 8.230 nan 0.000 0.432 416 A N 0.249 123.060 122.820 -0.015 0.000 2.032 416 A HA -0.173 4.146 4.320 -0.001 0.000 0.221 416 A C 2.126 179.701 177.584 -0.016 0.000 1.165 416 A CA 1.566 53.592 52.037 -0.017 0.000 0.645 416 A CB -0.701 18.285 19.000 -0.022 0.000 0.807 416 A HN 0.468 nan 8.150 nan 0.000 0.453 417 L N -1.696 119.514 121.223 -0.021 0.000 2.591 417 L HA 0.143 4.483 4.340 -0.001 0.000 0.228 417 L C 0.727 177.585 176.870 -0.021 0.000 1.133 417 L CA 0.097 54.922 54.840 -0.024 0.000 0.880 417 L CB 0.050 42.089 42.059 -0.034 0.000 1.033 417 L HN 0.273 nan 8.230 nan 0.000 0.450 418 L N -1.074 120.139 121.223 -0.016 0.000 3.259 418 L HA 0.338 4.678 4.340 -0.001 0.000 0.292 418 L C 0.045 176.908 176.870 -0.010 0.000 1.219 418 L CA 0.302 55.132 54.840 -0.017 0.000 1.035 418 L CB 0.422 42.465 42.059 -0.027 0.000 1.424 418 L HN 0.009 nan 8.230 nan 0.000 0.603 419 L N 0.000 121.219 121.223 -0.007 0.000 2.949 419 L HA 0.000 4.340 4.340 -0.001 0.000 0.249 419 L CA 0.000 54.830 54.840 -0.016 0.000 0.813 419 L CB 0.000 42.049 42.059 -0.017 0.000 0.961 419 L HN 0.000 nan 8.230 nan 0.000 0.502