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 3fal_1_B DATA FIRST_RESID 202 DATA SEQUENCE PQLSPEQLGM IEKLVAAQQQ CNRRSFSDRL RVTPWPXXXX PQSREARQQR DATA SEQUENCE FAHFTELAIV SVQEIVDFAK QLPGFLQLSR EDQIALLKTS AIEVMLLETS DATA SEQUENCE RRYNPGSESI TFLKDFSYNR EDFAKAGLQV EFINPIFEFS RAMNELQLND DATA SEQUENCE AEFALLIAIS IFSADRPNVQ DQLQVERLQH TYVEALHAYV SINHPHDPLM DATA SEQUENCE FPRMLMKLVS LRTLSSVHSE QVFALRLQDK KLPPLLSEIW DV 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 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P C 0.000 177.234 177.300 -0.109 0.000 1.155 202 P CA 0.000 63.041 63.100 -0.098 0.000 0.800 202 P CB 0.000 31.642 31.700 -0.096 0.000 0.726 203 Q N -0.581 119.169 119.800 -0.084 0.000 2.448 203 Q HA 0.767 5.107 4.340 0.000 0.000 0.192 203 Q C -0.097 175.866 176.000 -0.062 0.000 1.001 203 Q CA -0.756 54.999 55.803 -0.081 0.000 1.018 203 Q CB 1.443 30.140 28.738 -0.068 0.000 1.290 203 Q HN 0.581 nan 8.270 nan 0.000 0.517 204 L N 1.151 122.346 121.223 -0.048 0.000 2.295 204 L HA 0.383 4.723 4.340 0.000 0.000 0.285 204 L C -0.092 176.769 176.870 -0.016 0.000 1.035 204 L CA -0.619 54.209 54.840 -0.019 0.000 0.806 204 L CB 1.555 43.621 42.059 0.011 0.000 1.214 204 L HN 0.644 nan 8.230 nan 0.000 0.426 205 S N 2.085 117.778 115.700 -0.012 0.000 2.632 205 S HA 0.364 4.835 4.470 0.000 0.000 0.267 205 S C -1.949 172.650 174.600 -0.001 0.000 1.276 205 S CA -1.202 56.992 58.200 -0.011 0.000 0.998 205 S CB 1.193 64.384 63.200 -0.014 0.000 0.953 205 S HN 0.388 nan 8.310 nan 0.000 0.547 206 P HA -0.163 nan 4.420 nan 0.000 0.217 206 P C 1.449 178.754 177.300 0.008 0.000 1.151 206 P CA 1.491 64.594 63.100 0.005 0.000 0.849 206 P CB 0.043 31.743 31.700 0.001 0.000 0.787 207 E N 0.063 120.264 120.200 0.001 0.000 2.077 207 E HA -0.219 4.131 4.350 0.000 0.000 0.193 207 E C 2.064 178.666 176.600 0.003 0.000 0.989 207 E CA 1.633 58.033 56.400 -0.000 0.000 0.800 207 E CB -0.817 28.877 29.700 -0.010 0.000 0.746 207 E HN 0.263 nan 8.360 nan 0.000 0.452 208 Q N -0.392 119.410 119.800 0.003 0.000 2.119 208 Q HA -0.062 4.278 4.340 0.000 0.000 0.201 208 Q C 2.374 178.400 176.000 0.044 0.000 0.972 208 Q CA 1.283 57.093 55.803 0.012 0.000 0.847 208 Q CB -0.077 28.666 28.738 0.009 0.000 0.903 208 Q HN 0.322 nan 8.270 nan 0.000 0.433 209 L N -0.370 120.881 121.223 0.046 0.000 2.093 209 L HA -0.105 4.235 4.340 0.000 0.000 0.208 209 L C 2.358 179.263 176.870 0.058 0.000 1.085 209 L CA 1.117 55.996 54.840 0.065 0.000 0.755 209 L CB -0.620 41.471 42.059 0.053 0.000 0.904 209 L HN 0.318 nan 8.230 nan 0.000 0.435 210 G N -0.559 108.265 108.800 0.041 0.000 2.402 210 G HA2 -0.279 3.681 3.960 0.000 0.000 0.216 210 G HA3 -0.279 3.681 3.960 0.000 0.000 0.216 210 G C 1.606 176.535 174.900 0.047 0.000 1.162 210 G CA 0.610 45.733 45.100 0.038 0.000 0.777 210 G HN 0.174 nan 8.290 nan 0.000 0.539 211 M N 0.557 120.185 119.600 0.047 0.000 2.132 211 M HA 0.047 4.527 4.480 0.000 0.000 0.263 211 M C 2.466 178.827 176.300 0.102 0.000 1.065 211 M CA 1.262 56.602 55.300 0.066 0.000 1.122 211 M CB -0.571 32.055 32.600 0.043 0.000 1.365 211 M HN 0.267 nan 8.290 nan 0.000 0.411 212 I N 0.518 121.144 120.570 0.094 0.000 2.179 212 I HA -0.298 3.873 4.170 0.000 0.000 0.242 212 I C 2.382 178.551 176.117 0.086 0.000 1.088 212 I CA 1.745 63.100 61.300 0.092 0.000 1.357 212 I CB -0.556 37.482 38.000 0.063 0.000 1.051 212 I HN 0.320 nan 8.210 nan 0.000 0.409 213 E N 1.686 121.931 120.200 0.076 0.000 2.058 213 E HA -0.292 4.058 4.350 0.000 0.000 0.194 213 E C 2.110 178.753 176.600 0.072 0.000 0.997 213 E CA 1.724 58.166 56.400 0.070 0.000 0.801 213 E CB -0.190 29.545 29.700 0.059 0.000 0.746 213 E HN 0.243 nan 8.360 nan 0.000 0.450 214 K N -0.091 120.350 120.400 0.069 0.000 2.074 214 K HA -0.163 4.158 4.320 0.000 0.000 0.209 214 K C 2.165 178.815 176.600 0.082 0.000 1.048 214 K CA 1.606 57.930 56.287 0.062 0.000 0.926 214 K CB -0.215 32.315 32.500 0.050 0.000 0.713 214 K HN 0.220 nan 8.250 nan 0.000 0.444 215 L N 0.346 121.640 121.223 0.118 0.000 1.994 215 L HA -0.180 4.160 4.340 0.000 0.000 0.208 215 L C 2.429 179.446 176.870 0.244 0.000 1.071 215 L CA 1.063 56.025 54.840 0.203 0.000 0.745 215 L CB -0.518 41.685 42.059 0.241 0.000 0.892 215 L HN 0.065 nan 8.230 nan 0.000 0.431 216 V N 0.221 120.227 119.914 0.152 0.000 2.343 216 V HA -0.280 3.840 4.120 0.000 0.000 0.247 216 V C 2.774 178.931 176.094 0.106 0.000 1.051 216 V CA 1.753 64.122 62.300 0.116 0.000 1.036 216 V CB -0.898 30.973 31.823 0.080 0.000 0.654 216 V HN 0.473 nan 8.190 nan 0.000 0.451 217 A N 0.155 123.032 122.820 0.096 0.000 1.877 217 A HA -0.142 4.178 4.320 0.000 0.000 0.216 217 A C 2.471 180.112 177.584 0.095 0.000 1.186 217 A CA 2.175 54.258 52.037 0.077 0.000 0.620 217 A CB -0.925 18.111 19.000 0.061 0.000 0.822 217 A HN 0.575 nan 8.150 nan 0.000 0.443 218 A N -0.748 122.147 122.820 0.125 0.000 1.917 218 A HA -0.266 4.055 4.320 0.000 0.000 0.219 218 A C 2.157 179.880 177.584 0.233 0.000 1.182 218 A CA 1.826 53.959 52.037 0.161 0.000 0.633 218 A CB -0.629 18.442 19.000 0.118 0.000 0.819 218 A HN 0.676 nan 8.150 nan 0.000 0.448 219 Q N -0.959 118.991 119.800 0.250 0.000 2.046 219 Q HA -0.227 4.113 4.340 0.000 0.000 0.200 219 Q C 2.322 178.350 176.000 0.046 0.000 0.975 219 Q CA 1.646 57.504 55.803 0.092 0.000 0.836 219 Q CB -0.238 28.471 28.738 -0.047 0.000 0.896 219 Q HN 0.798 nan 8.270 nan 0.000 0.428 220 Q N 0.528 120.358 119.800 0.050 0.000 2.135 220 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 220 Q C 2.078 178.101 176.000 0.038 0.000 0.981 220 Q CA 1.589 57.410 55.803 0.030 0.000 0.856 220 Q CB -0.079 28.675 28.738 0.028 0.000 0.902 220 Q HN 0.374 nan 8.270 nan 0.000 0.425 221 Q N -0.192 119.642 119.800 0.056 0.000 2.083 221 Q HA -0.164 4.176 4.340 0.000 0.000 0.198 221 Q C 2.091 178.127 176.000 0.060 0.000 0.969 221 Q CA 1.479 57.315 55.803 0.055 0.000 0.838 221 Q CB -0.089 28.683 28.738 0.057 0.000 0.900 221 Q HN 0.432 nan 8.270 nan 0.000 0.436 222 C N 1.437 120.778 119.300 0.068 0.000 2.398 222 C HA -0.130 4.330 4.460 0.000 0.000 0.276 222 C C 2.403 177.428 174.990 0.058 0.000 1.222 222 C CA 0.964 60.018 59.018 0.060 0.000 1.746 222 C CB -1.406 26.371 27.740 0.061 0.000 2.039 222 C HN 0.630 nan 8.230 nan 0.000 0.470 223 N N 0.733 119.463 118.700 0.049 0.000 2.094 223 N HA -0.129 4.611 4.740 0.000 0.000 0.191 223 N C 1.828 177.404 175.510 0.110 0.000 1.023 223 N CA 1.368 54.458 53.050 0.065 0.000 0.857 223 N CB -0.451 38.053 38.487 0.029 0.000 1.013 223 N HN 0.605 nan 8.380 nan 0.000 0.426 224 R N 0.680 121.231 120.500 0.085 0.000 2.073 224 R HA -0.010 4.330 4.340 0.000 0.000 0.229 224 R C 2.313 178.712 176.300 0.166 0.000 1.120 224 R CA 1.070 57.241 56.100 0.118 0.000 0.967 224 R CB -0.227 30.114 30.300 0.068 0.000 0.862 224 R HN 0.403 nan 8.270 nan 0.000 0.436 225 R N 0.450 121.016 120.500 0.111 0.000 2.092 225 R HA 0.012 4.352 4.340 0.000 0.000 0.231 225 R C 1.907 178.264 176.300 0.095 0.000 1.119 225 R CA 1.788 57.942 56.100 0.091 0.000 0.970 225 R CB -0.379 29.956 30.300 0.059 0.000 0.864 225 R HN -0.042 nan 8.270 nan 0.000 0.440 226 S N 0.832 116.595 115.700 0.106 0.000 2.348 226 S HA -0.141 4.329 4.470 0.000 0.000 0.221 226 S C 1.443 176.128 174.600 0.141 0.000 1.033 226 S CA 1.473 59.733 58.200 0.099 0.000 1.010 226 S CB -0.457 62.802 63.200 0.099 0.000 0.891 226 S HN 0.439 nan 8.310 nan 0.000 0.442 227 F N 2.353 122.341 119.950 0.062 0.000 2.126 227 F HA -0.147 4.380 4.527 0.000 0.000 0.299 227 F C 2.413 178.254 175.800 0.067 0.000 1.096 227 F CA 1.485 59.533 58.000 0.080 0.000 1.255 227 F CB -0.519 38.519 39.000 0.063 0.000 0.997 227 F HN 0.086 nan 8.300 nan 0.000 0.479 228 S N -0.890 114.888 115.700 0.128 0.000 2.447 228 S HA -0.171 4.299 4.470 0.000 0.000 0.233 228 S C 1.220 175.791 174.600 -0.049 0.000 1.006 228 S CA 1.294 59.508 58.200 0.023 0.000 0.957 228 S CB -0.362 62.898 63.200 0.100 0.000 0.773 228 S HN 0.447 nan 8.310 nan 0.000 0.507 229 D N 0.840 121.223 120.400 -0.030 0.000 2.463 229 D HA 0.074 4.714 4.640 0.000 0.000 0.224 229 D C 1.671 177.943 176.300 -0.046 0.000 1.174 229 D CA -0.201 53.781 54.000 -0.031 0.000 0.829 229 D CB 0.078 40.872 40.800 -0.010 0.000 0.993 229 D HN 0.386 nan 8.370 nan 0.000 0.497 230 R N -0.087 120.364 120.500 -0.082 0.000 2.115 230 R HA -0.003 4.337 4.340 0.000 0.000 0.226 230 R C 1.523 177.833 176.300 0.015 0.000 1.100 230 R CA 0.605 56.695 56.100 -0.017 0.000 0.980 230 R CB -0.561 29.740 30.300 0.002 0.000 0.875 230 R HN 0.203 nan 8.270 nan 0.000 0.445 231 L N 0.852 122.061 121.223 -0.023 0.000 2.353 231 L HA -0.028 4.312 4.340 0.000 0.000 0.220 231 L C 2.835 179.707 176.870 0.003 0.000 1.133 231 L CA 1.029 55.872 54.840 0.005 0.000 0.798 231 L CB -0.456 41.591 42.059 -0.020 0.000 0.922 231 L HN 0.270 nan 8.230 nan 0.000 0.445 232 R N 0.169 120.657 120.500 -0.020 0.000 2.189 232 R HA -0.045 4.295 4.340 0.000 0.000 0.223 232 R C 0.420 176.695 176.300 -0.042 0.000 1.092 232 R CA 0.338 56.420 56.100 -0.030 0.000 0.989 232 R CB 0.162 30.438 30.300 -0.040 0.000 0.876 232 R HN 0.109 nan 8.270 nan 0.000 0.457 233 V N 2.079 121.957 119.914 -0.060 0.000 2.530 233 V HA 0.051 4.171 4.120 0.000 0.000 0.282 233 V C 0.273 176.342 176.094 -0.041 0.000 1.048 233 V CA -0.277 61.953 62.300 -0.117 0.000 0.997 233 V CB 1.453 33.111 31.823 -0.276 0.000 0.987 233 V HN 0.225 nan 8.190 nan 0.000 0.477 234 T N 8.209 122.743 114.554 -0.034 0.000 2.891 234 T HA 0.062 4.412 4.350 0.000 0.000 0.296 234 T C -2.035 172.772 174.700 0.179 0.000 1.025 234 T CA -0.243 61.884 62.100 0.045 0.000 1.149 234 T CB 0.039 68.925 68.868 0.029 0.000 1.007 234 T HN 0.585 nan 8.240 nan 0.000 0.528 235 P HA -0.013 nan 4.420 nan 0.000 0.271 235 P C -0.003 177.442 177.300 0.241 0.000 1.218 235 P CA -0.647 62.610 63.100 0.261 0.000 0.780 235 P CB 0.627 32.421 31.700 0.156 0.000 0.901 236 W N 5.562 126.863 121.300 0.002 0.000 2.381 236 W HA 0.049 4.709 4.660 0.000 0.000 0.321 236 W C -1.663 174.807 176.519 -0.082 0.000 1.407 236 W CA -1.203 56.014 57.345 -0.213 0.000 1.274 236 W CB -0.010 29.296 29.460 -0.256 0.000 1.310 236 W HN 0.406 nan 8.180 nan 0.000 0.551 243 Q N 0.921 120.715 119.800 -0.010 0.000 2.189 243 Q HA 0.271 4.611 4.340 0.000 0.000 0.221 243 Q C 0.358 176.347 176.000 -0.018 0.000 0.848 243 Q CA 0.243 56.040 55.803 -0.010 0.000 1.007 243 Q CB 1.252 29.985 28.738 -0.008 0.000 1.116 243 Q HN 0.326 nan 8.270 nan 0.000 0.481 244 S N 0.427 116.112 115.700 -0.025 0.000 2.465 244 S HA 0.237 4.707 4.470 0.000 0.000 0.279 244 S C 1.130 175.708 174.600 -0.036 0.000 1.201 244 S CA -0.390 57.791 58.200 -0.033 0.000 1.053 244 S CB 0.748 63.922 63.200 -0.043 0.000 0.953 244 S HN 0.234 nan 8.310 nan 0.000 0.488 245 R N 3.424 123.905 120.500 -0.032 0.000 2.073 245 R HA -0.053 4.287 4.340 0.000 0.000 0.229 245 R C 1.917 178.195 176.300 -0.036 0.000 1.120 245 R CA 1.519 57.599 56.100 -0.033 0.000 0.967 245 R CB -0.216 30.066 30.300 -0.030 0.000 0.862 245 R HN 0.714 nan 8.270 nan 0.000 0.436 246 E N 1.135 121.312 120.200 -0.038 0.000 2.038 246 E HA -0.217 4.133 4.350 0.000 0.000 0.195 246 E C 2.171 178.734 176.600 -0.063 0.000 1.000 246 E CA 1.407 57.782 56.400 -0.041 0.000 0.803 246 E CB -0.215 29.461 29.700 -0.040 0.000 0.750 246 E HN 0.359 nan 8.360 nan 0.000 0.448 247 A N 1.456 124.224 122.820 -0.087 0.000 1.917 247 A HA -0.279 4.041 4.320 0.000 0.000 0.219 247 A C 2.115 179.605 177.584 -0.157 0.000 1.182 247 A CA 1.943 53.891 52.037 -0.147 0.000 0.633 247 A CB -0.593 18.317 19.000 -0.149 0.000 0.819 247 A HN 0.128 nan 8.150 nan 0.000 0.448 248 R N -1.015 119.433 120.500 -0.086 0.000 2.081 248 R HA -0.202 4.138 4.340 0.000 0.000 0.235 248 R C 2.365 178.674 176.300 0.014 0.000 1.131 248 R CA 1.850 57.927 56.100 -0.039 0.000 0.960 248 R CB -0.225 30.065 30.300 -0.017 0.000 0.856 248 R HN 0.547 nan 8.270 nan 0.000 0.436 249 Q N 0.546 120.351 119.800 0.008 0.000 2.172 249 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 249 Q C 1.839 177.892 176.000 0.088 0.000 0.964 249 Q CA 1.720 57.566 55.803 0.072 0.000 0.855 249 Q CB -0.061 28.698 28.738 0.034 0.000 0.918 249 Q HN 0.451 nan 8.270 nan 0.000 0.444 250 Q N -0.546 119.245 119.800 -0.016 0.000 2.167 250 Q HA -0.098 4.242 4.340 0.000 0.000 0.202 250 Q C 1.927 177.871 176.000 -0.094 0.000 0.970 250 Q CA 1.002 56.770 55.803 -0.058 0.000 0.855 250 Q CB 0.103 28.766 28.738 -0.125 0.000 0.911 250 Q HN 0.348 nan 8.270 nan 0.000 0.438 251 R N -0.741 119.646 120.500 -0.188 0.000 2.092 251 R HA -0.110 4.230 4.340 0.000 0.000 0.231 251 R C 2.043 178.425 176.300 0.136 0.000 1.119 251 R CA 1.298 57.235 56.100 -0.271 0.000 0.970 251 R CB -0.246 29.792 30.300 -0.437 0.000 0.864 251 R HN 0.289 nan 8.270 nan 0.000 0.440 252 F N 1.210 121.229 119.950 0.114 0.000 2.206 252 F HA -0.067 4.460 4.527 0.000 0.000 0.298 252 F C 2.256 178.156 175.800 0.167 0.000 1.090 252 F CA 1.073 59.207 58.000 0.224 0.000 1.323 252 F CB -0.054 39.030 39.000 0.141 0.000 1.028 252 F HN -0.030 nan 8.300 nan 0.000 0.492 253 A N -0.216 122.639 122.820 0.058 0.000 1.877 253 A HA -0.288 4.032 4.320 0.000 0.000 0.216 253 A C 1.968 179.501 177.584 -0.085 0.000 1.186 253 A CA 2.060 54.063 52.037 -0.056 0.000 0.620 253 A CB -1.497 17.516 19.000 0.021 0.000 0.822 253 A HN 0.670 nan 8.150 nan 0.000 0.443 254 H N -1.587 117.403 119.070 -0.134 0.000 2.289 254 H HA -0.202 4.354 4.556 0.000 0.000 0.296 254 H C 1.699 176.891 175.328 -0.226 0.000 1.091 254 H CA 2.559 58.501 56.048 -0.177 0.000 1.274 254 H CB -0.328 29.352 29.762 -0.137 0.000 1.364 254 H HN 0.414 nan 8.280 nan 0.000 0.490 255 F N 0.522 120.496 119.950 0.041 0.000 2.134 255 F HA -0.183 4.345 4.527 0.000 0.000 0.299 255 F C 2.998 178.662 175.800 -0.226 0.000 1.097 255 F CA 1.748 59.693 58.000 -0.092 0.000 1.264 255 F CB -1.178 37.851 39.000 0.048 0.000 1.001 255 F HN 0.421 nan 8.300 nan 0.000 0.479 256 T N -2.555 111.903 114.554 -0.161 0.000 2.833 256 T HA -0.173 4.177 4.350 0.000 0.000 0.269 256 T C 1.745 176.353 174.700 -0.153 0.000 1.054 256 T CA 1.525 63.503 62.100 -0.202 0.000 1.135 256 T CB -0.482 68.163 68.868 -0.372 0.000 0.869 256 T HN 0.322 nan 8.240 nan 0.000 0.466 257 E N 0.848 120.931 120.200 -0.194 0.000 2.047 257 E HA 0.055 4.406 4.350 0.000 0.000 0.191 257 E C 2.232 178.698 176.600 -0.223 0.000 0.987 257 E CA 0.867 57.148 56.400 -0.198 0.000 0.799 257 E CB -0.306 29.266 29.700 -0.213 0.000 0.752 257 E HN 0.421 nan 8.360 nan 0.000 0.449 258 L N 0.537 121.576 121.223 -0.306 0.000 1.990 258 L HA -0.273 4.067 4.340 0.000 0.000 0.213 258 L C 2.572 179.311 176.870 -0.218 0.000 1.072 258 L CA 1.312 55.962 54.840 -0.317 0.000 0.755 258 L CB -0.517 41.305 42.059 -0.395 0.000 0.889 258 L HN 0.201 nan 8.230 nan 0.000 0.432 259 A N -0.036 122.697 122.820 -0.145 0.000 1.940 259 A HA -0.210 4.111 4.320 0.000 0.000 0.219 259 A C 2.167 179.711 177.584 -0.067 0.000 1.176 259 A CA 1.618 53.623 52.037 -0.053 0.000 0.631 259 A CB -0.694 18.375 19.000 0.113 0.000 0.814 259 A HN 0.391 nan 8.150 nan 0.000 0.446 260 I N -0.495 120.019 120.570 -0.095 0.000 2.163 260 I HA -0.247 3.923 4.170 0.000 0.000 0.243 260 I C 2.368 178.422 176.117 -0.105 0.000 1.085 260 I CA 1.286 62.518 61.300 -0.112 0.000 1.347 260 I CB -0.352 37.584 38.000 -0.107 0.000 1.044 260 I HN 0.167 nan 8.210 nan 0.000 0.408 261 V N 0.238 120.087 119.914 -0.108 0.000 2.324 261 V HA -0.323 3.797 4.120 0.000 0.000 0.250 261 V C 2.505 178.554 176.094 -0.076 0.000 1.060 261 V CA 2.343 64.590 62.300 -0.089 0.000 1.042 261 V CB -0.675 31.090 31.823 -0.098 0.000 0.650 261 V HN 0.405 nan 8.190 nan 0.000 0.450 262 S N -0.359 115.286 115.700 -0.092 0.000 2.382 262 S HA -0.153 4.317 4.470 0.000 0.000 0.228 262 S C 2.001 176.561 174.600 -0.066 0.000 1.027 262 S CA 1.404 59.558 58.200 -0.076 0.000 0.991 262 S CB -0.213 62.932 63.200 -0.092 0.000 0.823 262 S HN 0.402 nan 8.310 nan 0.000 0.469 263 V N 1.800 121.664 119.914 -0.084 0.000 2.332 263 V HA -0.226 3.894 4.120 0.000 0.000 0.248 263 V C 2.603 178.648 176.094 -0.082 0.000 1.055 263 V CA 2.042 64.279 62.300 -0.106 0.000 1.038 263 V CB -0.730 30.986 31.823 -0.178 0.000 0.651 263 V HN 0.404 nan 8.190 nan 0.000 0.450 264 Q N 0.457 120.215 119.800 -0.070 0.000 2.050 264 Q HA -0.218 4.122 4.340 0.000 0.000 0.202 264 Q C 2.152 178.135 176.000 -0.028 0.000 0.980 264 Q CA 2.059 57.834 55.803 -0.048 0.000 0.840 264 Q CB -0.361 28.352 28.738 -0.042 0.000 0.898 264 Q HN 0.665 nan 8.270 nan 0.000 0.424 265 E N -0.357 119.829 120.200 -0.025 0.000 2.114 265 E HA -0.222 4.128 4.350 0.000 0.000 0.199 265 E C 1.940 178.540 176.600 0.001 0.000 1.008 265 E CA 1.591 57.986 56.400 -0.008 0.000 0.810 265 E CB -0.217 29.469 29.700 -0.023 0.000 0.739 265 E HN 0.476 nan 8.360 nan 0.000 0.456 266 I N 0.089 120.640 120.570 -0.031 0.000 2.353 266 I HA -0.216 3.954 4.170 0.000 0.000 0.248 266 I C 2.303 178.404 176.117 -0.027 0.000 1.119 266 I CA 0.492 61.774 61.300 -0.030 0.000 1.417 266 I CB -0.047 37.917 38.000 -0.060 0.000 1.078 266 I HN -0.027 nan 8.210 nan 0.000 0.421 267 V N 0.707 120.590 119.914 -0.052 0.000 2.270 267 V HA -0.282 3.838 4.120 0.000 0.000 0.245 267 V C 2.088 178.137 176.094 -0.075 0.000 1.043 267 V CA 1.993 64.247 62.300 -0.077 0.000 1.014 267 V CB -0.637 31.159 31.823 -0.045 0.000 0.645 267 V HN 0.370 nan 8.190 nan 0.000 0.447 268 D N -0.348 120.038 120.400 -0.023 0.000 2.133 268 D HA -0.226 4.414 4.640 0.000 0.000 0.195 268 D C 1.859 178.152 176.300 -0.013 0.000 0.997 268 D CA 1.591 55.587 54.000 -0.008 0.000 0.840 268 D CB -0.366 40.447 40.800 0.021 0.000 0.947 268 D HN 0.488 nan 8.370 nan 0.000 0.452 269 F N 1.059 120.929 119.950 -0.133 0.000 2.186 269 F HA -0.033 4.494 4.527 0.000 0.000 0.299 269 F C 2.133 177.785 175.800 -0.247 0.000 1.090 269 F CA 1.312 59.223 58.000 -0.148 0.000 1.307 269 F CB -0.012 38.908 39.000 -0.133 0.000 1.019 269 F HN -0.066 nan 8.300 nan 0.000 0.489 270 A N 0.163 122.785 122.820 -0.330 0.000 1.968 270 A HA -0.125 4.196 4.320 0.000 0.000 0.217 270 A C 2.134 179.204 177.584 -0.857 0.000 1.169 270 A CA 1.362 52.909 52.037 -0.817 0.000 0.638 270 A CB -0.564 17.774 19.000 -1.104 0.000 0.812 270 A HN 0.421 nan 8.150 nan 0.000 0.446 271 K N -0.187 119.956 120.400 -0.428 0.000 2.283 271 K HA -0.092 4.228 4.320 0.000 0.000 0.202 271 K C 1.725 178.277 176.600 -0.080 0.000 1.048 271 K CA 1.239 57.459 56.287 -0.113 0.000 0.948 271 K CB -0.045 32.443 32.500 -0.019 0.000 0.742 271 K HN 0.586 nan 8.250 nan 0.000 0.458 272 Q N 0.238 119.912 119.800 -0.209 0.000 2.360 272 Q HA 0.112 4.453 4.340 0.000 0.000 0.202 272 Q C -0.183 175.705 176.000 -0.186 0.000 0.915 272 Q CA 0.051 55.747 55.803 -0.180 0.000 0.943 272 Q CB 0.304 28.909 28.738 -0.221 0.000 1.064 272 Q HN 0.279 nan 8.270 nan 0.000 0.511 273 L N 2.902 124.002 121.223 -0.205 0.000 2.367 273 L HA 0.213 4.553 4.340 0.000 0.000 0.275 273 L C -2.114 174.896 176.870 0.233 0.000 1.129 273 L CA -2.053 52.791 54.840 0.007 0.000 0.839 273 L CB 0.120 42.202 42.059 0.039 0.000 1.133 273 L HN -0.209 nan 8.230 nan 0.000 0.453 274 P HA -0.037 nan 4.420 nan 0.000 0.256 274 P C 0.843 178.272 177.300 0.214 0.000 1.173 274 P CA 1.009 64.215 63.100 0.178 0.000 0.768 274 P CB 0.490 32.259 31.700 0.114 0.000 0.758 275 G N 2.984 111.890 108.800 0.176 0.000 2.241 275 G HA2 -0.378 3.582 3.960 0.000 0.000 0.244 275 G HA3 -0.378 3.582 3.960 0.000 0.000 0.244 275 G C 0.823 175.865 174.900 0.237 0.000 0.998 275 G CA 0.145 45.331 45.100 0.143 0.000 0.621 275 G HN 0.488 nan 8.290 nan 0.000 0.519 276 F N 1.279 121.377 119.950 0.246 0.000 2.134 276 F HA 0.177 4.704 4.527 0.000 0.000 0.299 276 F C 2.438 178.315 175.800 0.127 0.000 1.097 276 F CA 2.270 60.424 58.000 0.256 0.000 1.264 276 F CB -0.146 38.960 39.000 0.177 0.000 1.001 276 F HN 0.205 nan 8.300 nan 0.000 0.479 277 L N 0.027 121.373 121.223 0.206 0.000 2.291 277 L HA -0.136 4.204 4.340 0.000 0.000 0.214 277 L C 1.844 178.711 176.870 -0.004 0.000 1.120 277 L CA 0.343 55.232 54.840 0.082 0.000 0.799 277 L CB -0.565 41.572 42.059 0.130 0.000 0.925 277 L HN 0.172 nan 8.230 nan 0.000 0.446 278 Q N 0.373 120.181 119.800 0.013 0.000 2.466 278 Q HA 0.138 4.478 4.340 0.000 0.000 0.210 278 Q C 0.350 176.327 176.000 -0.039 0.000 0.961 278 Q CA 0.536 56.336 55.803 -0.004 0.000 0.953 278 Q CB -0.412 28.335 28.738 0.014 0.000 1.011 278 Q HN 0.448 nan 8.270 nan 0.000 0.516 279 L N 0.764 121.930 121.223 -0.095 0.000 2.358 279 L HA 0.301 4.641 4.340 0.000 0.000 0.268 279 L C 0.635 177.435 176.870 -0.117 0.000 1.032 279 L CA -0.977 53.794 54.840 -0.116 0.000 0.805 279 L CB 1.090 43.038 42.059 -0.184 0.000 1.253 279 L HN -0.049 nan 8.230 nan 0.000 0.452 280 S N 0.099 115.748 115.700 -0.086 0.000 2.558 280 S HA 0.026 4.496 4.470 0.000 0.000 0.288 280 S C 0.944 175.489 174.600 -0.091 0.000 1.318 280 S CA -0.370 57.789 58.200 -0.068 0.000 1.056 280 S CB 0.907 64.081 63.200 -0.044 0.000 0.853 280 S HN 0.621 nan 8.310 nan 0.000 0.505 281 R N 1.588 122.050 120.500 -0.064 0.000 2.127 281 R HA -0.075 4.265 4.340 0.000 0.000 0.238 281 R C 2.199 178.470 176.300 -0.049 0.000 1.134 281 R CA 1.847 57.913 56.100 -0.056 0.000 0.975 281 R CB -0.484 29.801 30.300 -0.024 0.000 0.865 281 R HN 0.838 nan 8.270 nan 0.000 0.447 282 E N 0.241 120.418 120.200 -0.038 0.000 2.058 282 E HA -0.208 4.142 4.350 0.000 0.000 0.194 282 E C 1.361 177.943 176.600 -0.029 0.000 0.997 282 E CA 1.532 57.917 56.400 -0.025 0.000 0.801 282 E CB -0.250 29.439 29.700 -0.019 0.000 0.746 282 E HN 0.396 nan 8.360 nan 0.000 0.450 283 D N 0.584 120.953 120.400 -0.052 0.000 2.183 283 D HA -0.073 4.567 4.640 0.000 0.000 0.203 283 D C 2.097 178.344 176.300 -0.088 0.000 0.969 283 D CA 0.670 54.638 54.000 -0.054 0.000 0.842 283 D CB -0.119 40.645 40.800 -0.059 0.000 0.957 283 D HN 0.224 nan 8.370 nan 0.000 0.484 284 Q N 0.072 119.765 119.800 -0.178 0.000 2.020 284 Q HA -0.113 4.228 4.340 0.000 0.000 0.202 284 Q C 2.341 178.371 176.000 0.051 0.000 0.982 284 Q CA 0.897 56.561 55.803 -0.233 0.000 0.838 284 Q CB -0.068 28.489 28.738 -0.301 0.000 0.899 284 Q HN 0.317 nan 8.270 nan 0.000 0.423 285 I N 0.770 121.355 120.570 0.026 0.000 2.127 285 I HA -0.337 3.833 4.170 0.000 0.000 0.241 285 I C 2.446 178.589 176.117 0.043 0.000 1.075 285 I CA 1.228 62.553 61.300 0.041 0.000 1.334 285 I CB -0.408 37.601 38.000 0.014 0.000 1.040 285 I HN 0.206 nan 8.210 nan 0.000 0.405 286 A N 0.531 123.369 122.820 0.031 0.000 1.908 286 A HA -0.180 4.140 4.320 0.000 0.000 0.218 286 A C 2.299 179.918 177.584 0.059 0.000 1.181 286 A CA 1.496 53.556 52.037 0.038 0.000 0.627 286 A CB -0.896 18.122 19.000 0.030 0.000 0.818 286 A HN 0.408 nan 8.150 nan 0.000 0.445 287 L N -0.911 120.359 121.223 0.078 0.000 2.046 287 L HA -0.170 4.170 4.340 0.000 0.000 0.208 287 L C 2.567 179.497 176.870 0.101 0.000 1.077 287 L CA 1.063 55.967 54.840 0.108 0.000 0.747 287 L CB -0.494 41.663 42.059 0.164 0.000 0.896 287 L HN 0.383 nan 8.230 nan 0.000 0.432 288 L N -0.538 120.756 121.223 0.119 0.000 2.072 288 L HA -0.193 4.147 4.340 0.000 0.000 0.205 288 L C 2.649 179.537 176.870 0.030 0.000 1.079 288 L CA 1.128 56.007 54.840 0.065 0.000 0.752 288 L CB -0.420 41.683 42.059 0.073 0.000 0.906 288 L HN 0.177 nan 8.230 nan 0.000 0.436 289 K N -0.202 120.216 120.400 0.029 0.000 2.032 289 K HA -0.202 4.119 4.320 0.000 0.000 0.209 289 K C 2.065 178.714 176.600 0.081 0.000 1.048 289 K CA 2.146 58.442 56.287 0.016 0.000 0.927 289 K CB -0.057 32.455 32.500 0.020 0.000 0.712 289 K HN 0.456 nan 8.250 nan 0.000 0.441 290 T N -2.351 112.256 114.554 0.089 0.000 3.035 290 T HA -0.030 4.320 4.350 0.000 0.000 0.259 290 T C 1.866 176.627 174.700 0.102 0.000 1.078 290 T CA 0.909 63.076 62.100 0.112 0.000 1.132 290 T CB 0.016 68.935 68.868 0.085 0.000 0.900 290 T HN 0.194 nan 8.240 nan 0.000 0.480 291 S N 1.423 117.166 115.700 0.072 0.000 2.527 291 S HA 0.383 4.854 4.470 0.000 0.000 0.222 291 S C 2.308 176.939 174.600 0.052 0.000 0.985 291 S CA 0.360 58.587 58.200 0.045 0.000 0.921 291 S CB -0.524 62.684 63.200 0.013 0.000 0.772 291 S HN 0.624 nan 8.310 nan 0.000 0.529 292 A N 2.455 125.332 122.820 0.094 0.000 1.859 292 A HA -0.061 4.260 4.320 0.000 0.000 0.217 292 A C 2.133 179.822 177.584 0.175 0.000 1.198 292 A CA 1.806 53.916 52.037 0.122 0.000 0.629 292 A CB -1.052 18.017 19.000 0.115 0.000 0.830 292 A HN 0.569 nan 8.150 nan 0.000 0.446 293 I N 0.142 120.857 120.570 0.242 0.000 2.361 293 I HA -0.189 3.981 4.170 0.000 0.000 0.251 293 I C 2.164 178.230 176.117 -0.085 0.000 1.133 293 I CA 1.748 63.042 61.300 -0.009 0.000 1.413 293 I CB -0.408 37.394 38.000 -0.330 0.000 1.073 293 I HN 0.481 nan 8.210 nan 0.000 0.424 294 E N -0.520 119.656 120.200 -0.041 0.000 2.051 294 E HA -0.185 4.165 4.350 0.000 0.000 0.192 294 E C 2.292 178.868 176.600 -0.040 0.000 0.991 294 E CA 1.639 57.999 56.400 -0.066 0.000 0.799 294 E CB -0.195 29.482 29.700 -0.037 0.000 0.748 294 E HN 0.360 nan 8.360 nan 0.000 0.449 295 V N 1.265 121.165 119.914 -0.022 0.000 2.343 295 V HA -0.272 3.848 4.120 0.000 0.000 0.247 295 V C 2.263 178.338 176.094 -0.033 0.000 1.051 295 V CA 1.634 63.913 62.300 -0.036 0.000 1.036 295 V CB -0.367 31.417 31.823 -0.065 0.000 0.654 295 V HN 0.316 nan 8.190 nan 0.000 0.451 296 M N -0.877 118.711 119.600 -0.021 0.000 2.159 296 M HA -0.158 4.322 4.480 0.000 0.000 0.263 296 M C 2.102 178.397 176.300 -0.009 0.000 1.063 296 M CA 1.841 57.133 55.300 -0.013 0.000 1.110 296 M CB -0.410 32.190 32.600 0.001 0.000 1.374 296 M HN 0.278 nan 8.290 nan 0.000 0.411 297 L N -0.310 120.883 121.223 -0.049 0.000 2.072 297 L HA -0.160 4.180 4.340 0.000 0.000 0.205 297 L C 2.312 179.249 176.870 0.112 0.000 1.079 297 L CA 0.856 55.671 54.840 -0.042 0.000 0.752 297 L CB -0.573 41.360 42.059 -0.211 0.000 0.906 297 L HN 0.293 nan 8.230 nan 0.000 0.436 298 L N -0.474 120.824 121.223 0.126 0.000 2.012 298 L HA -0.223 4.117 4.340 0.000 0.000 0.210 298 L C 2.774 179.659 176.870 0.024 0.000 1.073 298 L CA 1.176 56.136 54.840 0.200 0.000 0.748 298 L CB -0.565 41.611 42.059 0.194 0.000 0.891 298 L HN 0.262 nan 8.230 nan 0.000 0.431 299 E N -0.339 119.832 120.200 -0.048 0.000 2.118 299 E HA -0.177 4.173 4.350 0.000 0.000 0.195 299 E C 2.197 178.770 176.600 -0.046 0.000 0.992 299 E CA 1.764 58.096 56.400 -0.113 0.000 0.804 299 E CB -0.474 29.203 29.700 -0.039 0.000 0.741 299 E HN 0.486 nan 8.360 nan 0.000 0.458 300 T N 1.188 115.771 114.554 0.048 0.000 2.708 300 T HA -0.156 4.194 4.350 0.000 0.000 0.266 300 T C 2.165 176.839 174.700 -0.043 0.000 1.037 300 T CA 1.934 64.057 62.100 0.039 0.000 1.146 300 T CB -0.280 68.605 68.868 0.028 0.000 0.865 300 T HN 0.335 nan 8.240 nan 0.000 0.435 301 S N 2.375 118.071 115.700 -0.007 0.000 2.356 301 S HA -0.188 4.282 4.470 0.000 0.000 0.223 301 S C 2.086 176.676 174.600 -0.018 0.000 1.032 301 S CA 1.333 59.520 58.200 -0.022 0.000 1.005 301 S CB -0.540 62.646 63.200 -0.023 0.000 0.867 301 S HN 0.568 nan 8.310 nan 0.000 0.449 302 R N 1.755 122.112 120.500 -0.239 0.000 2.170 302 R HA -0.014 4.326 4.340 0.000 0.000 0.242 302 R C 1.888 178.063 176.300 -0.208 0.000 1.145 302 R CA 1.426 57.215 56.100 -0.518 0.000 0.984 302 R CB -0.200 29.309 30.300 -1.319 0.000 0.869 302 R HN 0.429 nan 8.270 nan 0.000 0.455 303 R N -0.605 119.811 120.500 -0.141 0.000 2.427 303 R HA 0.046 4.386 4.340 0.000 0.000 0.262 303 R C -0.637 175.610 176.300 -0.089 0.000 0.943 303 R CA -0.367 55.666 56.100 -0.111 0.000 1.081 303 R CB 0.288 30.514 30.300 -0.125 0.000 1.166 303 R HN 0.180 nan 8.270 nan 0.000 0.534 304 Y N 1.804 122.008 120.300 -0.160 0.000 2.402 304 Y HA 0.072 4.622 4.550 0.000 0.000 0.333 304 Y C -0.562 175.287 175.900 -0.084 0.000 1.076 304 Y CA -0.335 57.675 58.100 -0.151 0.000 1.299 304 Y CB 0.395 38.758 38.460 -0.162 0.000 1.197 304 Y HN -0.021 nan 8.280 nan 0.000 0.517 305 N N 9.267 127.570 118.700 -0.663 0.000 2.500 305 N HA 0.191 4.931 4.740 0.000 0.000 0.236 305 N C -2.077 173.006 175.510 -0.712 0.000 1.022 305 N CA -1.442 51.316 53.050 -0.487 0.000 0.935 305 N CB 1.088 39.399 38.487 -0.293 0.000 1.147 305 N HN 0.513 nan 8.380 nan 0.000 0.512 306 P HA -0.137 nan 4.420 nan 0.000 0.220 306 P C 1.289 178.553 177.300 -0.061 0.000 1.148 306 P CA 0.966 64.022 63.100 -0.073 0.000 0.803 306 P CB 0.316 32.109 31.700 0.154 0.000 0.782 307 G N 1.265 110.014 108.800 -0.085 0.000 2.484 307 G HA2 -0.229 3.731 3.960 0.000 0.000 0.215 307 G HA3 -0.229 3.731 3.960 0.000 0.000 0.215 307 G C 1.651 176.519 174.900 -0.054 0.000 1.219 307 G CA 1.576 46.646 45.100 -0.050 0.000 0.791 307 G HN 0.445 nan 8.290 nan 0.000 0.550 308 S N 0.019 115.665 115.700 -0.090 0.000 2.593 308 S HA 0.165 4.635 4.470 0.000 0.000 0.217 308 S C 0.576 175.148 174.600 -0.046 0.000 0.966 308 S CA 0.820 58.983 58.200 -0.061 0.000 0.914 308 S CB -0.127 63.033 63.200 -0.068 0.000 0.776 308 S HN 0.556 nan 8.310 nan 0.000 0.523 309 E N 1.491 121.631 120.200 -0.101 0.000 2.183 309 E HA -0.179 4.171 4.350 0.000 0.000 0.196 309 E C -0.234 176.442 176.600 0.127 0.000 1.364 309 E CA 0.584 56.972 56.400 -0.020 0.000 0.700 309 E CB -1.939 27.872 29.700 0.186 0.000 1.106 309 E HN 0.838 nan 8.360 nan 0.000 0.347 310 S N -0.704 114.938 115.700 -0.097 0.000 2.661 310 S HA 0.819 5.289 4.470 0.000 0.000 0.285 310 S C -0.255 174.288 174.600 -0.096 0.000 1.138 310 S CA -1.111 57.142 58.200 0.089 0.000 0.855 310 S CB 1.940 65.155 63.200 0.026 0.000 1.136 310 S HN 0.217 nan 8.310 nan 0.000 0.484 311 I N 1.386 121.962 120.570 0.009 0.000 2.433 311 I HA 0.462 4.632 4.170 0.000 0.000 0.292 311 I C -0.145 175.820 176.117 -0.252 0.000 1.001 311 I CA -0.495 60.688 61.300 -0.196 0.000 1.119 311 I CB 2.143 39.959 38.000 -0.306 0.000 1.289 311 I HN 0.767 nan 8.210 nan 0.000 0.438 312 T N 6.167 120.555 114.554 -0.276 0.000 2.770 312 T HA 0.576 4.926 4.350 0.000 0.000 0.297 312 T C -0.721 173.913 174.700 -0.111 0.000 0.997 312 T CA -0.267 61.738 62.100 -0.159 0.000 0.949 312 T CB 0.032 68.844 68.868 -0.094 0.000 0.941 312 T HN 0.202 nan 8.240 nan 0.000 0.457 313 F N 4.008 124.142 119.950 0.307 0.000 2.403 313 F HA 0.533 5.060 4.527 0.000 0.000 0.326 313 F C 1.151 177.170 175.800 0.364 0.000 1.081 313 F CA -1.731 56.449 58.000 0.300 0.000 1.041 313 F CB 0.829 40.033 39.000 0.340 0.000 1.234 313 F HN 0.473 nan 8.300 nan 0.000 0.503 314 L N 1.832 123.365 121.223 0.516 0.000 3.833 314 L HA -0.442 3.898 4.340 0.000 0.000 0.447 314 L C 0.932 178.096 176.870 0.491 0.000 1.213 314 L CA 0.437 55.583 54.840 0.510 0.000 0.801 314 L CB -1.433 40.977 42.059 0.586 0.000 1.676 314 L HN 0.888 nan 8.230 nan 0.000 0.883 315 K N -0.476 120.097 120.400 0.288 0.000 6.796 315 K HA -0.245 4.075 4.320 0.000 0.000 0.469 315 K C 0.750 177.396 176.600 0.077 0.000 0.368 315 K CA 2.449 58.824 56.287 0.147 0.000 1.945 315 K CB -1.087 31.486 32.500 0.122 0.000 0.693 315 K HN 0.841 nan 8.250 nan 0.000 0.773 316 D N -0.833 119.585 120.400 0.030 0.000 2.650 316 D HA 0.148 4.789 4.640 0.000 0.000 0.265 316 D C -0.578 175.497 176.300 -0.376 0.000 1.339 316 D CA -0.197 53.696 54.000 -0.179 0.000 0.816 316 D CB 0.062 40.732 40.800 -0.217 0.000 1.091 316 D HN 0.071 nan 8.370 nan 0.000 0.483 317 F N 1.683 121.644 119.950 0.017 0.000 2.325 317 F HA 0.312 4.839 4.527 0.000 0.000 0.369 317 F C 0.241 175.836 175.800 -0.341 0.000 1.095 317 F CA -0.563 57.373 58.000 -0.107 0.000 1.082 317 F CB 1.863 41.041 39.000 0.295 0.000 1.289 317 F HN -0.269 nan 8.300 nan 0.000 0.462 318 S N 3.127 118.522 115.700 -0.508 0.000 2.454 318 S HA 0.672 5.142 4.470 0.000 0.000 0.306 318 S C -1.280 172.853 174.600 -0.778 0.000 1.100 318 S CA -0.603 57.315 58.200 -0.471 0.000 1.087 318 S CB 0.781 63.825 63.200 -0.260 0.000 1.019 318 S HN 0.371 nan 8.310 nan 0.000 0.480 319 Y N 2.191 122.462 120.300 -0.048 0.000 2.406 319 Y HA 0.445 4.995 4.550 0.000 0.000 0.340 319 Y C 0.321 176.339 175.900 0.197 0.000 0.975 319 Y CA -1.270 56.792 58.100 -0.063 0.000 1.056 319 Y CB 1.279 39.600 38.460 -0.232 0.000 1.210 319 Y HN 0.698 nan 8.280 nan 0.000 0.448 320 N N 0.668 119.535 118.700 0.278 0.000 2.604 320 N HA 0.415 5.155 4.740 0.000 0.000 0.297 320 N C 0.571 176.277 175.510 0.327 0.000 1.266 320 N CA -0.910 52.345 53.050 0.342 0.000 0.961 320 N CB 0.677 39.252 38.487 0.146 0.000 1.166 320 N HN 0.516 nan 8.380 nan 0.000 0.601 321 R N -0.384 120.090 120.500 -0.043 0.000 2.103 321 R HA -0.098 4.242 4.340 0.000 0.000 0.242 321 R C 1.649 178.020 176.300 0.117 0.000 1.142 321 R CA 1.627 57.630 56.100 -0.163 0.000 0.960 321 R CB -0.267 29.817 30.300 -0.360 0.000 0.858 321 R HN 0.668 nan 8.270 nan 0.000 0.439 322 E N 0.443 120.706 120.200 0.105 0.000 2.058 322 E HA -0.202 4.148 4.350 0.000 0.000 0.194 322 E C 1.503 178.241 176.600 0.230 0.000 0.997 322 E CA 1.440 57.926 56.400 0.143 0.000 0.801 322 E CB -0.057 29.711 29.700 0.113 0.000 0.746 322 E HN 0.323 nan 8.360 nan 0.000 0.450 323 D N 0.009 120.557 120.400 0.248 0.000 2.116 323 D HA -0.184 4.457 4.640 0.000 0.000 0.193 323 D C 1.790 178.323 176.300 0.389 0.000 0.998 323 D CA 1.113 55.316 54.000 0.339 0.000 0.836 323 D CB -0.484 40.410 40.800 0.156 0.000 0.951 323 D HN 0.176 nan 8.370 nan 0.000 0.449 324 F N 1.266 121.456 119.950 0.400 0.000 2.146 324 F HA -0.031 4.496 4.527 0.000 0.000 0.298 324 F C 2.546 178.499 175.800 0.256 0.000 1.096 324 F CA 0.853 59.014 58.000 0.269 0.000 1.275 324 F CB -0.718 38.363 39.000 0.135 0.000 1.008 324 F HN -0.082 nan 8.300 nan 0.000 0.480 325 A N 0.280 123.313 122.820 0.355 0.000 1.933 325 A HA -0.192 4.128 4.320 0.000 0.000 0.218 325 A C 2.105 179.817 177.584 0.213 0.000 1.175 325 A CA 1.508 53.686 52.037 0.235 0.000 0.628 325 A CB -0.628 18.467 19.000 0.159 0.000 0.814 325 A HN 0.359 nan 8.150 nan 0.000 0.444 326 K N -0.184 120.362 120.400 0.242 0.000 2.439 326 K HA 0.124 4.444 4.320 0.000 0.000 0.197 326 K C 1.683 178.398 176.600 0.191 0.000 1.041 326 K CA 0.661 57.059 56.287 0.185 0.000 0.970 326 K CB -0.140 32.470 32.500 0.184 0.000 0.773 326 K HN 0.434 nan 8.250 nan 0.000 0.479 327 A N 0.489 123.503 122.820 0.323 0.000 2.218 327 A HA 0.222 4.543 4.320 0.000 0.000 0.209 327 A C 1.482 179.208 177.584 0.237 0.000 1.168 327 A CA 0.799 53.054 52.037 0.363 0.000 0.804 327 A CB -0.074 19.347 19.000 0.701 0.000 0.834 327 A HN 0.375 nan 8.150 nan 0.000 0.482 328 G N -1.389 107.511 108.800 0.167 0.000 2.179 328 G HA2 -0.165 3.795 3.960 0.000 0.000 0.220 328 G HA3 -0.165 3.795 3.960 0.000 0.000 0.220 328 G C 0.096 175.031 174.900 0.058 0.000 0.990 328 G CA -0.005 45.132 45.100 0.062 0.000 0.646 328 G HN 0.368 nan 8.290 nan 0.000 0.517 329 L N 1.636 122.947 121.223 0.146 0.000 2.461 329 L HA 0.385 4.725 4.340 0.000 0.000 0.272 329 L C 1.365 178.313 176.870 0.131 0.000 1.197 329 L CA -0.340 54.578 54.840 0.130 0.000 0.836 329 L CB 0.656 42.868 42.059 0.255 0.000 1.105 329 L HN 0.547 nan 8.230 nan 0.000 0.477 330 Q N 1.477 121.340 119.800 0.106 0.000 2.221 330 Q HA 0.192 4.532 4.340 0.000 0.000 0.242 330 Q C 0.639 176.729 176.000 0.150 0.000 0.940 330 Q CA -0.772 55.092 55.803 0.103 0.000 0.896 330 Q CB 1.785 30.562 28.738 0.064 0.000 1.226 330 Q HN 0.427 nan 8.270 nan 0.000 0.463 331 V N 1.354 121.327 119.914 0.099 0.000 2.490 331 V HA -0.217 3.903 4.120 0.000 0.000 0.250 331 V C 1.946 178.087 176.094 0.079 0.000 1.061 331 V CA 2.345 64.691 62.300 0.077 0.000 1.064 331 V CB -0.581 31.269 31.823 0.046 0.000 0.670 331 V HN 0.939 nan 8.190 nan 0.000 0.461 332 E N -0.957 119.297 120.200 0.090 0.000 2.478 332 E HA -0.194 4.156 4.350 0.000 0.000 0.198 332 E C 1.820 178.495 176.600 0.124 0.000 1.046 332 E CA 1.004 57.452 56.400 0.081 0.000 0.870 332 E CB -0.459 29.281 29.700 0.066 0.000 0.818 332 E HN 0.687 nan 8.360 nan 0.000 0.527 333 F N 1.039 120.988 119.950 -0.002 0.000 2.343 333 F HA 0.242 4.770 4.527 0.000 0.000 0.286 333 F C 2.038 177.836 175.800 -0.004 0.000 1.057 333 F CA 0.123 58.116 58.000 -0.012 0.000 1.365 333 F CB -0.029 38.961 39.000 -0.017 0.000 1.114 333 F HN -0.178 nan 8.300 nan 0.000 0.545 334 I N 0.820 121.415 120.570 0.042 0.000 2.179 334 I HA -0.325 3.846 4.170 0.000 0.000 0.242 334 I C 1.983 178.087 176.117 -0.022 0.000 1.088 334 I CA 1.297 62.574 61.300 -0.038 0.000 1.357 334 I CB -0.630 37.398 38.000 0.047 0.000 1.051 334 I HN 0.168 nan 8.210 nan 0.000 0.409 335 N N 0.670 119.362 118.700 -0.015 0.000 2.043 335 N HA -0.131 4.609 4.740 0.000 0.000 0.193 335 N C -0.766 174.756 175.510 0.020 0.000 1.037 335 N CA 1.567 54.624 53.050 0.011 0.000 0.851 335 N CB -1.801 36.689 38.487 0.005 0.000 1.027 335 N HN 0.247 nan 8.380 nan 0.000 0.422 336 P HA 0.002 nan 4.420 nan 0.000 0.218 336 P C 1.478 178.743 177.300 -0.059 0.000 1.149 336 P CA 0.800 63.874 63.100 -0.043 0.000 0.817 336 P CB 0.072 31.727 31.700 -0.076 0.000 0.785 337 I N -2.342 118.132 120.570 -0.160 0.000 2.252 337 I HA -0.216 3.954 4.170 0.000 0.000 0.245 337 I C 2.057 178.127 176.117 -0.079 0.000 1.102 337 I CA 1.341 62.525 61.300 -0.193 0.000 1.385 337 I CB -0.524 37.215 38.000 -0.434 0.000 1.064 337 I HN -0.167 nan 8.210 nan 0.000 0.414 338 F N 1.273 121.139 119.950 -0.140 0.000 2.146 338 F HA -0.183 4.344 4.527 0.000 0.000 0.298 338 F C 2.491 178.210 175.800 -0.136 0.000 1.096 338 F CA 1.498 59.448 58.000 -0.083 0.000 1.275 338 F CB -0.446 38.553 39.000 -0.001 0.000 1.008 338 F HN 0.028 nan 8.300 nan 0.000 0.480 339 E N -0.641 119.608 120.200 0.081 0.000 2.085 339 E HA -0.270 4.080 4.350 0.000 0.000 0.194 339 E C 2.043 178.610 176.600 -0.054 0.000 0.994 339 E CA 1.582 57.982 56.400 0.000 0.000 0.801 339 E CB -0.430 29.285 29.700 0.025 0.000 0.743 339 E HN 0.402 nan 8.360 nan 0.000 0.453 340 F N 1.244 121.094 119.950 -0.167 0.000 2.134 340 F HA -0.210 4.317 4.527 0.000 0.000 0.299 340 F C 2.292 177.948 175.800 -0.240 0.000 1.097 340 F CA 1.472 59.365 58.000 -0.178 0.000 1.264 340 F CB -0.195 38.706 39.000 -0.166 0.000 1.001 340 F HN -0.131 nan 8.300 nan 0.000 0.479 341 S N 0.728 116.243 115.700 -0.308 0.000 2.356 341 S HA -0.221 4.249 4.470 0.000 0.000 0.223 341 S C 2.124 176.245 174.600 -0.797 0.000 1.032 341 S CA 1.344 59.225 58.200 -0.530 0.000 1.005 341 S CB -0.523 62.350 63.200 -0.546 0.000 0.867 341 S HN 0.447 nan 8.310 nan 0.000 0.449 342 R N 1.480 121.422 120.500 -0.930 0.000 2.091 342 R HA -0.118 4.222 4.340 0.000 0.000 0.238 342 R C 2.329 178.398 176.300 -0.385 0.000 1.136 342 R CA 1.506 57.151 56.100 -0.760 0.000 0.959 342 R CB -0.568 29.474 30.300 -0.431 0.000 0.856 342 R HN 0.373 nan 8.270 nan 0.000 0.437 343 A N 1.192 123.807 122.820 -0.343 0.000 1.902 343 A HA -0.158 4.163 4.320 0.000 0.000 0.217 343 A C 2.249 179.645 177.584 -0.313 0.000 1.181 343 A CA 1.469 53.341 52.037 -0.274 0.000 0.623 343 A CB -0.412 18.441 19.000 -0.245 0.000 0.818 343 A HN 0.315 nan 8.150 nan 0.000 0.443 344 M N -0.347 118.976 119.600 -0.460 0.000 2.108 344 M HA -0.169 4.311 4.480 0.000 0.000 0.261 344 M C 1.970 178.150 176.300 -0.200 0.000 1.066 344 M CA 1.964 57.031 55.300 -0.388 0.000 1.107 344 M CB -1.600 30.720 32.600 -0.465 0.000 1.356 344 M HN 0.672 nan 8.290 nan 0.000 0.406 345 N N 0.439 119.037 118.700 -0.170 0.000 2.166 345 N HA -0.171 4.569 4.740 0.000 0.000 0.186 345 N C 1.482 176.971 175.510 -0.035 0.000 1.019 345 N CA 1.461 54.492 53.050 -0.032 0.000 0.856 345 N CB 0.017 38.531 38.487 0.044 0.000 0.993 345 N HN 0.381 nan 8.380 nan 0.000 0.426 346 E N 0.038 120.191 120.200 -0.079 0.000 2.097 346 E HA -0.201 4.149 4.350 0.000 0.000 0.196 346 E C 1.856 178.411 176.600 -0.075 0.000 1.000 346 E CA 1.095 57.456 56.400 -0.064 0.000 0.804 346 E CB -0.221 29.432 29.700 -0.078 0.000 0.740 346 E HN 0.493 nan 8.360 nan 0.000 0.454 347 L N 0.505 121.661 121.223 -0.113 0.000 2.265 347 L HA -0.163 4.177 4.340 0.000 0.000 0.215 347 L C 0.479 177.277 176.870 -0.120 0.000 1.117 347 L CA 0.525 55.284 54.840 -0.135 0.000 0.782 347 L CB -0.399 41.550 42.059 -0.182 0.000 0.914 347 L HN 0.177 nan 8.230 nan 0.000 0.441 348 Q N 0.790 120.548 119.800 -0.071 0.000 2.453 348 Q HA -0.181 4.159 4.340 0.000 0.000 0.330 348 Q C -0.385 175.589 176.000 -0.042 0.000 1.417 348 Q CA 0.796 56.587 55.803 -0.021 0.000 0.902 348 Q CB -1.885 26.847 28.738 -0.011 0.000 1.154 348 Q HN 0.486 nan 8.270 nan 0.000 0.395 349 L N 1.255 122.409 121.223 -0.115 0.000 2.417 349 L HA 0.193 4.534 4.340 0.000 0.000 0.268 349 L C 1.246 178.127 176.870 0.018 0.000 1.158 349 L CA -0.344 54.374 54.840 -0.203 0.000 0.819 349 L CB 0.313 41.932 42.059 -0.734 0.000 1.112 349 L HN 0.358 nan 8.230 nan 0.000 0.458 350 N N 0.038 118.785 118.700 0.078 0.000 2.538 350 N HA 0.103 4.843 4.740 0.000 0.000 0.292 350 N C 0.269 175.907 175.510 0.213 0.000 1.262 350 N CA -0.617 52.536 53.050 0.171 0.000 0.976 350 N CB 0.360 38.948 38.487 0.169 0.000 1.161 350 N HN 0.396 nan 8.380 nan 0.000 0.598 351 D N -0.181 120.327 120.400 0.179 0.000 2.133 351 D HA -0.173 4.467 4.640 0.000 0.000 0.192 351 D C 1.736 178.091 176.300 0.092 0.000 1.001 351 D CA 2.469 56.557 54.000 0.147 0.000 0.844 351 D CB -0.797 40.057 40.800 0.091 0.000 0.944 351 D HN 0.700 nan 8.370 nan 0.000 0.447 352 A N 0.704 123.526 122.820 0.003 0.000 1.908 352 A HA -0.232 4.088 4.320 0.000 0.000 0.218 352 A C 2.130 179.605 177.584 -0.181 0.000 1.181 352 A CA 1.882 53.824 52.037 -0.158 0.000 0.627 352 A CB -0.606 18.125 19.000 -0.448 0.000 0.818 352 A HN 0.228 nan 8.150 nan 0.000 0.445 353 E N -1.290 118.820 120.200 -0.150 0.000 2.072 353 E HA -0.082 4.268 4.350 0.000 0.000 0.191 353 E C 1.659 178.192 176.600 -0.112 0.000 0.985 353 E CA 1.082 57.396 56.400 -0.143 0.000 0.801 353 E CB -0.264 29.368 29.700 -0.113 0.000 0.750 353 E HN 0.713 nan 8.360 nan 0.000 0.452 354 F N 0.775 120.703 119.950 -0.036 0.000 2.102 354 F HA -0.195 4.332 4.527 0.000 0.000 0.298 354 F C 2.423 178.182 175.800 -0.067 0.000 1.105 354 F CA 0.850 58.821 58.000 -0.047 0.000 1.239 354 F CB -0.225 38.743 39.000 -0.053 0.000 0.991 354 F HN 0.047 nan 8.300 nan 0.000 0.474 355 A N 0.294 123.193 122.820 0.131 0.000 1.908 355 A HA -0.186 4.135 4.320 0.000 0.000 0.218 355 A C 2.156 179.795 177.584 0.093 0.000 1.181 355 A CA 1.656 53.739 52.037 0.076 0.000 0.627 355 A CB -1.116 17.957 19.000 0.123 0.000 0.818 355 A HN 0.405 nan 8.150 nan 0.000 0.445 356 L N -1.467 119.798 121.223 0.071 0.000 2.056 356 L HA -0.131 4.209 4.340 0.000 0.000 0.207 356 L C 2.511 179.419 176.870 0.063 0.000 1.078 356 L CA 0.860 55.753 54.840 0.089 0.000 0.749 356 L CB -0.503 41.616 42.059 0.101 0.000 0.901 356 L HN 0.371 nan 8.230 nan 0.000 0.433 357 L N 0.043 121.293 121.223 0.045 0.000 2.083 357 L HA -0.205 4.135 4.340 0.000 0.000 0.209 357 L C 2.315 179.207 176.870 0.037 0.000 1.083 357 L CA 1.724 56.587 54.840 0.037 0.000 0.752 357 L CB -0.324 41.736 42.059 0.002 0.000 0.899 357 L HN 0.103 nan 8.230 nan 0.000 0.433 358 I N -1.041 119.544 120.570 0.026 0.000 2.226 358 I HA -0.309 3.861 4.170 0.000 0.000 0.245 358 I C 2.501 178.599 176.117 -0.031 0.000 1.100 358 I CA 1.231 62.515 61.300 -0.027 0.000 1.374 358 I CB -0.555 37.355 38.000 -0.150 0.000 1.057 358 I HN 0.299 nan 8.210 nan 0.000 0.413 359 A N 0.771 123.568 122.820 -0.038 0.000 1.930 359 A HA -0.119 4.201 4.320 0.000 0.000 0.217 359 A C 2.275 179.799 177.584 -0.099 0.000 1.175 359 A CA 1.247 53.164 52.037 -0.200 0.000 0.627 359 A CB -0.720 17.904 19.000 -0.627 0.000 0.815 359 A HN 0.374 nan 8.150 nan 0.000 0.443 360 I N -0.572 120.010 120.570 0.020 0.000 2.226 360 I HA -0.226 3.945 4.170 0.000 0.000 0.245 360 I C 2.860 179.044 176.117 0.111 0.000 1.100 360 I CA 1.526 62.912 61.300 0.144 0.000 1.374 360 I CB -0.225 37.856 38.000 0.135 0.000 1.057 360 I HN 0.435 nan 8.210 nan 0.000 0.413 361 S N 1.180 116.908 115.700 0.047 0.000 2.356 361 S HA -0.155 4.315 4.470 0.000 0.000 0.223 361 S C 2.093 176.701 174.600 0.013 0.000 1.032 361 S CA 1.292 59.511 58.200 0.032 0.000 1.005 361 S CB -0.365 62.843 63.200 0.013 0.000 0.867 361 S HN 0.347 nan 8.310 nan 0.000 0.449 362 I N 0.093 120.626 120.570 -0.061 0.000 2.226 362 I HA -0.102 4.068 4.170 0.000 0.000 0.245 362 I C 0.470 176.510 176.117 -0.129 0.000 1.100 362 I CA 0.944 62.148 61.300 -0.161 0.000 1.374 362 I CB -0.292 37.495 38.000 -0.355 0.000 1.057 362 I HN 0.240 nan 8.210 nan 0.000 0.413 363 F N 1.399 121.413 119.950 0.106 0.000 2.733 363 F HA 0.175 4.702 4.527 0.000 0.000 0.344 363 F C 0.627 176.495 175.800 0.114 0.000 1.179 363 F CA -0.179 57.905 58.000 0.140 0.000 1.316 363 F CB -0.531 38.579 39.000 0.182 0.000 1.577 363 F HN -0.198 nan 8.300 nan 0.000 0.591 364 S N 0.662 116.494 115.700 0.220 0.000 2.423 364 S HA 0.457 4.927 4.470 0.000 0.000 0.317 364 S C 1.220 175.901 174.600 0.136 0.000 1.065 364 S CA -0.409 57.884 58.200 0.155 0.000 1.111 364 S CB 1.385 64.645 63.200 0.101 0.000 0.968 364 S HN 0.514 nan 8.310 nan 0.000 0.474 365 A N 2.682 125.579 122.820 0.128 0.000 2.015 365 A HA -0.115 4.205 4.320 0.000 0.000 0.219 365 A C 1.730 179.358 177.584 0.073 0.000 1.163 365 A CA 1.376 53.474 52.037 0.101 0.000 0.646 365 A CB -0.265 18.787 19.000 0.087 0.000 0.806 365 A HN 0.806 nan 8.150 nan 0.000 0.448 366 D N -0.511 119.929 120.400 0.066 0.000 2.336 366 D HA -0.032 4.608 4.640 0.000 0.000 0.229 366 D C 0.128 176.457 176.300 0.048 0.000 1.061 366 D CA -0.195 53.835 54.000 0.050 0.000 0.875 366 D CB -0.278 40.548 40.800 0.043 0.000 0.904 366 D HN 0.089 nan 8.370 nan 0.000 0.525 367 R N 1.536 122.071 120.500 0.058 0.000 2.590 367 R HA 0.234 4.575 4.340 0.000 0.000 0.274 367 R C -2.265 174.063 176.300 0.047 0.000 1.061 367 R CA -1.839 54.294 56.100 0.055 0.000 1.081 367 R CB -0.852 29.486 30.300 0.064 0.000 0.984 367 R HN 0.104 nan 8.270 nan 0.000 0.448 368 P HA 0.036 nan 4.420 nan 0.000 0.264 368 P C -0.473 176.847 177.300 0.034 0.000 1.193 368 P CA 0.316 63.437 63.100 0.036 0.000 0.763 368 P CB 0.228 31.950 31.700 0.037 0.000 0.810 369 N N -1.059 117.658 118.700 0.027 0.000 2.937 369 N HA -0.115 4.625 4.740 0.000 0.000 0.248 369 N C -0.803 174.719 175.510 0.021 0.000 1.069 369 N CA -0.119 52.944 53.050 0.022 0.000 0.822 369 N CB -1.682 36.818 38.487 0.021 0.000 1.122 369 N HN 0.116 nan 8.380 nan 0.000 0.554 370 V N 1.152 121.082 119.914 0.027 0.000 2.432 370 V HA 0.092 4.212 4.120 0.000 0.000 0.271 370 V C 1.339 177.445 176.094 0.020 0.000 1.046 370 V CA 0.219 62.536 62.300 0.028 0.000 0.945 370 V CB 1.652 33.502 31.823 0.044 0.000 0.992 370 V HN 0.192 nan 8.190 nan 0.000 0.471 371 Q N 3.516 123.323 119.800 0.011 0.000 1.937 371 Q HA -0.054 4.286 4.340 0.000 0.000 0.198 371 Q C 1.097 177.102 176.000 0.009 0.000 0.977 371 Q CA 1.434 57.241 55.803 0.007 0.000 0.836 371 Q CB -0.120 28.617 28.738 -0.002 0.000 0.899 371 Q HN 0.792 nan 8.270 nan 0.000 0.437 372 D N 0.317 120.721 120.400 0.007 0.000 2.558 372 D HA 0.045 4.685 4.640 0.000 0.000 0.221 372 D C 0.158 176.471 176.300 0.021 0.000 1.143 372 D CA 0.107 54.112 54.000 0.008 0.000 1.010 372 D CB 0.160 40.959 40.800 -0.001 0.000 1.068 372 D HN 0.308 nan 8.370 nan 0.000 0.511 373 Q N 1.540 121.354 119.800 0.025 0.000 2.226 373 Q HA -0.117 4.223 4.340 0.000 0.000 0.204 373 Q C 1.762 177.782 176.000 0.032 0.000 0.975 373 Q CA 0.425 56.250 55.803 0.037 0.000 0.866 373 Q CB 0.325 29.083 28.738 0.033 0.000 0.915 373 Q HN 0.450 nan 8.270 nan 0.000 0.440 374 L N 1.033 122.266 121.223 0.017 0.000 2.017 374 L HA -0.231 4.109 4.340 0.000 0.000 0.208 374 L C 2.306 179.177 176.870 0.001 0.000 1.073 374 L CA 2.074 56.918 54.840 0.006 0.000 0.745 374 L CB -0.670 41.388 42.059 -0.002 0.000 0.894 374 L HN 0.285 nan 8.230 nan 0.000 0.432 375 Q N -0.561 119.239 119.800 -0.000 0.000 2.079 375 Q HA -0.123 4.217 4.340 0.000 0.000 0.200 375 Q C 2.085 178.077 176.000 -0.014 0.000 0.974 375 Q CA 1.933 57.728 55.803 -0.014 0.000 0.840 375 Q CB -0.451 28.278 28.738 -0.014 0.000 0.898 375 Q HN 0.338 nan 8.270 nan 0.000 0.430 376 V N 0.992 120.926 119.914 0.032 0.000 2.332 376 V HA -0.271 3.849 4.120 0.000 0.000 0.248 376 V C 2.076 178.213 176.094 0.071 0.000 1.055 376 V CA 2.292 64.646 62.300 0.090 0.000 1.038 376 V CB -0.549 31.375 31.823 0.169 0.000 0.651 376 V HN 0.456 nan 8.190 nan 0.000 0.450 377 E N -0.336 119.901 120.200 0.062 0.000 2.106 377 E HA -0.205 4.145 4.350 0.000 0.000 0.192 377 E C 2.471 179.103 176.600 0.052 0.000 0.984 377 E CA 1.043 57.486 56.400 0.071 0.000 0.806 377 E CB -0.161 29.569 29.700 0.051 0.000 0.750 377 E HN 0.553 nan 8.360 nan 0.000 0.458 378 R N 0.509 121.010 120.500 0.002 0.000 2.083 378 R HA -0.135 4.205 4.340 0.000 0.000 0.237 378 R C 2.493 178.771 176.300 -0.036 0.000 1.137 378 R CA 1.135 57.227 56.100 -0.013 0.000 0.951 378 R CB -0.426 29.849 30.300 -0.042 0.000 0.851 378 R HN 0.168 nan 8.270 nan 0.000 0.434 379 L N 0.584 121.713 121.223 -0.157 0.000 2.046 379 L HA -0.234 4.107 4.340 0.000 0.000 0.208 379 L C 2.871 179.615 176.870 -0.210 0.000 1.077 379 L CA 1.434 56.048 54.840 -0.377 0.000 0.747 379 L CB -0.503 41.005 42.059 -0.918 0.000 0.896 379 L HN 0.329 nan 8.230 nan 0.000 0.432 380 Q N -0.682 119.113 119.800 -0.009 0.000 2.119 380 Q HA -0.269 4.071 4.340 0.000 0.000 0.201 380 Q C 2.312 178.461 176.000 0.247 0.000 0.972 380 Q CA 1.465 57.431 55.803 0.271 0.000 0.847 380 Q CB -0.148 28.758 28.738 0.281 0.000 0.903 380 Q HN 0.566 nan 8.270 nan 0.000 0.433 381 H N -0.269 118.843 119.070 0.071 0.000 2.352 381 H HA -0.113 4.443 4.556 0.000 0.000 0.299 381 H C 1.551 176.894 175.328 0.025 0.000 1.097 381 H CA 1.889 57.972 56.048 0.057 0.000 1.311 381 H CB 0.161 29.936 29.762 0.020 0.000 1.377 381 H HN 0.291 nan 8.280 nan 0.000 0.504 382 T N 0.605 115.098 114.554 -0.102 0.000 2.624 382 T HA -0.241 4.109 4.350 0.000 0.000 0.268 382 T C 1.779 176.316 174.700 -0.271 0.000 1.041 382 T CA 2.168 64.101 62.100 -0.277 0.000 1.159 382 T CB -0.741 67.849 68.868 -0.464 0.000 0.863 382 T HN 0.465 nan 8.240 nan 0.000 0.434 383 Y N 0.581 120.891 120.300 0.016 0.000 2.314 383 Y HA 0.010 4.560 4.550 0.000 0.000 0.293 383 Y C 2.582 178.524 175.900 0.070 0.000 1.129 383 Y CA 0.045 58.186 58.100 0.068 0.000 1.201 383 Y CB -0.890 37.658 38.460 0.146 0.000 0.999 383 Y HN 0.009 nan 8.280 nan 0.000 0.541 384 V N 0.163 120.194 119.914 0.195 0.000 2.295 384 V HA -0.293 3.827 4.120 0.000 0.000 0.246 384 V C 2.302 178.462 176.094 0.110 0.000 1.049 384 V CA 2.149 64.566 62.300 0.195 0.000 1.024 384 V CB -0.528 31.398 31.823 0.170 0.000 0.648 384 V HN 0.396 nan 8.190 nan 0.000 0.447 385 E N 0.072 120.210 120.200 -0.104 0.000 2.049 385 E HA -0.281 4.069 4.350 0.000 0.000 0.198 385 E C 2.263 178.843 176.600 -0.034 0.000 1.007 385 E CA 1.616 57.932 56.400 -0.140 0.000 0.809 385 E CB -0.271 29.236 29.700 -0.322 0.000 0.749 385 E HN 0.572 nan 8.360 nan 0.000 0.450 386 A N 0.726 123.542 122.820 -0.007 0.000 1.902 386 A HA -0.179 4.141 4.320 0.000 0.000 0.217 386 A C 2.120 179.776 177.584 0.120 0.000 1.181 386 A CA 1.333 53.399 52.037 0.048 0.000 0.623 386 A CB -0.610 18.422 19.000 0.055 0.000 0.818 386 A HN 0.367 nan 8.150 nan 0.000 0.443 387 L N -1.229 120.092 121.223 0.165 0.000 2.056 387 L HA -0.136 4.204 4.340 0.000 0.000 0.207 387 L C 2.322 179.306 176.870 0.191 0.000 1.078 387 L CA 2.530 57.510 54.840 0.233 0.000 0.749 387 L CB -0.725 41.527 42.059 0.320 0.000 0.901 387 L HN 0.556 nan 8.230 nan 0.000 0.433 388 H N 0.007 118.950 119.070 -0.211 0.000 2.270 388 H HA -0.077 4.479 4.556 0.000 0.000 0.299 388 H C 2.123 177.267 175.328 -0.306 0.000 1.077 388 H CA 1.657 57.277 56.048 -0.714 0.000 1.294 388 H CB -0.492 28.742 29.762 -0.880 0.000 1.371 388 H HN 0.425 nan 8.280 nan 0.000 0.491 389 A N -0.119 122.631 122.820 -0.117 0.000 1.892 389 A HA -0.275 4.045 4.320 0.000 0.000 0.218 389 A C 2.485 180.041 177.584 -0.048 0.000 1.188 389 A CA 1.930 53.889 52.037 -0.130 0.000 0.631 389 A CB -1.539 17.416 19.000 -0.075 0.000 0.822 389 A HN 0.656 nan 8.150 nan 0.000 0.447 390 Y N 0.969 121.236 120.300 -0.055 0.000 2.165 390 Y HA -0.239 4.311 4.550 0.000 0.000 0.286 390 Y C 2.501 178.377 175.900 -0.039 0.000 1.155 390 Y CA 2.390 60.470 58.100 -0.033 0.000 1.164 390 Y CB -0.163 38.307 38.460 0.017 0.000 0.978 390 Y HN 0.222 nan 8.280 nan 0.000 0.513 391 V N -1.758 118.272 119.914 0.193 0.000 2.358 391 V HA -0.202 3.918 4.120 0.000 0.000 0.246 391 V C 2.262 178.362 176.094 0.010 0.000 1.047 391 V CA 1.912 64.329 62.300 0.195 0.000 1.035 391 V CB -1.535 30.501 31.823 0.355 0.000 0.658 391 V HN 0.515 nan 8.190 nan 0.000 0.452 392 S N 0.565 116.226 115.700 -0.066 0.000 2.453 392 S HA 0.017 4.487 4.470 0.000 0.000 0.231 392 S C 1.888 176.380 174.600 -0.180 0.000 1.005 392 S CA 1.570 59.694 58.200 -0.127 0.000 0.949 392 S CB -0.721 62.354 63.200 -0.208 0.000 0.774 392 S HN 0.617 nan 8.310 nan 0.000 0.510 393 I N 1.907 122.340 120.570 -0.228 0.000 2.400 393 I HA -0.014 4.156 4.170 0.000 0.000 0.248 393 I C 2.122 178.034 176.117 -0.342 0.000 1.109 393 I CA 0.786 61.926 61.300 -0.266 0.000 1.425 393 I CB -0.233 37.604 38.000 -0.271 0.000 1.094 393 I HN 0.325 nan 8.210 nan 0.000 0.425 394 N N -0.557 117.843 118.700 -0.500 0.000 2.356 394 N HA 0.022 4.762 4.740 0.000 0.000 0.178 394 N C 0.171 175.252 175.510 -0.715 0.000 1.075 394 N CA 0.655 53.320 53.050 -0.641 0.000 0.889 394 N CB 0.388 38.341 38.487 -0.891 0.000 0.999 394 N HN 0.380 nan 8.380 nan 0.000 0.464 395 H N -0.072 118.934 119.070 -0.107 0.000 2.386 395 H HA 0.277 4.833 4.556 0.000 0.000 0.232 395 H C -1.761 173.510 175.328 -0.096 0.000 1.416 395 H CA -1.516 54.497 56.048 -0.059 0.000 1.285 395 H CB 1.165 30.930 29.762 0.005 0.000 1.625 395 H HN 0.068 nan 8.280 nan 0.000 0.521 396 P HA -0.140 nan 4.420 nan 0.000 0.220 396 P C 1.178 178.313 177.300 -0.275 0.000 1.148 396 P CA 1.350 64.280 63.100 -0.283 0.000 0.803 396 P CB 0.342 31.754 31.700 -0.481 0.000 0.782 397 H N -2.302 116.793 119.070 0.041 0.000 2.575 397 H HA 0.156 4.712 4.556 0.000 0.000 0.267 397 H C 0.099 175.453 175.328 0.044 0.000 0.966 397 H CA 0.441 56.509 56.048 0.034 0.000 1.165 397 H CB 0.165 29.943 29.762 0.026 0.000 1.433 397 H HN 0.133 nan 8.280 nan 0.000 0.544 398 D N 1.504 121.989 120.400 0.142 0.000 2.517 398 D HA 0.121 4.761 4.640 0.000 0.000 0.301 398 D C -1.707 174.657 176.300 0.107 0.000 1.202 398 D CA -2.029 52.036 54.000 0.107 0.000 0.910 398 D CB 0.936 41.783 40.800 0.077 0.000 1.021 398 D HN 0.076 nan 8.370 nan 0.000 0.499 399 P HA -0.004 nan 4.420 nan 0.000 0.236 399 P C 1.447 178.833 177.300 0.143 0.000 1.177 399 P CA 0.174 63.352 63.100 0.129 0.000 0.773 399 P CB 0.572 32.336 31.700 0.107 0.000 0.878 400 L N -1.460 119.820 121.223 0.095 0.000 2.478 400 L HA -0.022 4.318 4.340 0.000 0.000 0.223 400 L C 2.566 179.471 176.870 0.059 0.000 1.140 400 L CA 0.384 55.266 54.840 0.070 0.000 0.842 400 L CB -0.727 41.353 42.059 0.035 0.000 0.953 400 L HN -0.047 nan 8.230 nan 0.000 0.452 401 M N 0.281 119.922 119.600 0.069 0.000 2.089 401 M HA -0.309 4.171 4.480 0.000 0.000 0.257 401 M C 2.047 178.402 176.300 0.092 0.000 1.071 401 M CA 2.089 57.414 55.300 0.042 0.000 1.096 401 M CB -0.685 31.933 32.600 0.030 0.000 1.330 401 M HN 0.202 nan 8.290 nan 0.000 0.403 402 F N 0.632 120.596 119.950 0.023 0.000 2.075 402 F HA -0.021 4.506 4.527 0.000 0.000 0.297 402 F C -0.966 174.807 175.800 -0.045 0.000 1.113 402 F CA 1.397 59.399 58.000 0.002 0.000 1.218 402 F CB -2.029 36.981 39.000 0.017 0.000 0.984 402 F HN 0.179 nan 8.300 nan 0.000 0.472 403 P HA -0.178 nan 4.420 nan 0.000 0.215 403 P C 1.482 178.661 177.300 -0.202 0.000 1.153 403 P CA 2.077 65.042 63.100 -0.225 0.000 0.853 403 P CB -0.208 31.460 31.700 -0.053 0.000 0.788 404 R N -1.149 119.278 120.500 -0.121 0.000 2.081 404 R HA -0.033 4.308 4.340 0.000 0.000 0.235 404 R C 2.466 178.684 176.300 -0.136 0.000 1.131 404 R CA 1.488 57.524 56.100 -0.107 0.000 0.960 404 R CB -0.748 29.503 30.300 -0.081 0.000 0.856 404 R HN 0.255 nan 8.270 nan 0.000 0.436 405 M N 0.503 120.007 119.600 -0.161 0.000 2.086 405 M HA -0.175 4.305 4.480 0.000 0.000 0.261 405 M C 2.263 178.456 176.300 -0.178 0.000 1.067 405 M CA 1.651 56.853 55.300 -0.162 0.000 1.116 405 M CB -0.271 32.250 32.600 -0.133 0.000 1.348 405 M HN 0.152 nan 8.290 nan 0.000 0.407 406 L N -0.883 120.162 121.223 -0.297 0.000 2.191 406 L HA -0.209 4.131 4.340 0.000 0.000 0.212 406 L C 2.468 179.250 176.870 -0.146 0.000 1.103 406 L CA 0.792 55.471 54.840 -0.267 0.000 0.769 406 L CB -0.448 41.353 42.059 -0.431 0.000 0.908 406 L HN 0.354 nan 8.230 nan 0.000 0.438 407 M N -0.504 119.018 119.600 -0.130 0.000 2.394 407 M HA -0.093 4.387 4.480 0.000 0.000 0.264 407 M C 2.017 178.308 176.300 -0.015 0.000 1.073 407 M CA 1.329 56.588 55.300 -0.068 0.000 1.111 407 M CB -0.207 32.355 32.600 -0.064 0.000 1.401 407 M HN -0.091 nan 8.290 nan 0.000 0.448 408 K N 0.157 120.556 120.400 -0.001 0.000 2.103 408 K HA -0.068 4.252 4.320 0.000 0.000 0.207 408 K C 1.877 178.539 176.600 0.103 0.000 1.048 408 K CA 1.327 57.682 56.287 0.112 0.000 0.930 408 K CB -1.058 31.506 32.500 0.107 0.000 0.716 408 K HN 0.405 nan 8.250 nan 0.000 0.444 409 L N 0.598 121.840 121.223 0.032 0.000 2.127 409 L HA -0.197 4.144 4.340 0.000 0.000 0.211 409 L C 2.335 179.204 176.870 -0.002 0.000 1.089 409 L CA 0.813 55.661 54.840 0.013 0.000 0.757 409 L CB -0.649 41.409 42.059 -0.000 0.000 0.899 409 L HN -0.110 nan 8.230 nan 0.000 0.434 410 V N -1.091 118.822 119.914 -0.003 0.000 2.307 410 V HA -0.238 3.882 4.120 0.000 0.000 0.245 410 V C 2.510 178.592 176.094 -0.019 0.000 1.045 410 V CA 1.988 64.282 62.300 -0.010 0.000 1.024 410 V CB -0.526 31.291 31.823 -0.010 0.000 0.651 410 V HN 0.390 nan 8.190 nan 0.000 0.449 411 S N 0.474 116.175 115.700 0.001 0.000 2.383 411 S HA -0.165 4.305 4.470 0.000 0.000 0.229 411 S C 1.915 176.419 174.600 -0.161 0.000 1.030 411 S CA 1.543 59.724 58.200 -0.032 0.000 1.002 411 S CB -0.476 62.779 63.200 0.093 0.000 0.829 411 S HN 0.473 nan 8.310 nan 0.000 0.467 412 L N 0.876 121.993 121.223 -0.177 0.000 2.131 412 L HA -0.107 4.233 4.340 0.000 0.000 0.210 412 L C 2.719 179.497 176.870 -0.153 0.000 1.092 412 L CA 0.826 55.513 54.840 -0.255 0.000 0.759 412 L CB -0.435 41.518 42.059 -0.176 0.000 0.903 412 L HN 0.150 nan 8.230 nan 0.000 0.435 413 R N -0.134 120.314 120.500 -0.086 0.000 2.094 413 R HA -0.136 4.204 4.340 0.000 0.000 0.239 413 R C 2.281 178.548 176.300 -0.055 0.000 1.137 413 R CA 2.001 58.071 56.100 -0.050 0.000 0.943 413 R CB -1.625 28.658 30.300 -0.027 0.000 0.850 413 R HN 0.314 nan 8.270 nan 0.000 0.433 414 T N 2.255 116.770 114.554 -0.066 0.000 2.684 414 T HA -0.070 4.280 4.350 0.000 0.000 0.267 414 T C 2.075 176.728 174.700 -0.079 0.000 1.036 414 T CA 1.197 63.261 62.100 -0.059 0.000 1.148 414 T CB -0.244 68.590 68.868 -0.056 0.000 0.863 414 T HN 0.126 nan 8.240 nan 0.000 0.436 415 L N 0.864 121.997 121.223 -0.150 0.000 2.131 415 L HA -0.085 4.255 4.340 0.000 0.000 0.210 415 L C 2.860 179.673 176.870 -0.095 0.000 1.092 415 L CA 0.896 55.625 54.840 -0.186 0.000 0.759 415 L CB -0.586 41.243 42.059 -0.382 0.000 0.903 415 L HN 0.271 nan 8.230 nan 0.000 0.435 416 S N -0.892 114.757 115.700 -0.086 0.000 2.370 416 S HA -0.239 4.231 4.470 0.000 0.000 0.226 416 S C 2.307 176.931 174.600 0.039 0.000 1.033 416 S CA 1.861 60.050 58.200 -0.019 0.000 1.011 416 S CB -0.162 63.028 63.200 -0.017 0.000 0.852 416 S HN 0.449 nan 8.310 nan 0.000 0.457 417 S N -0.054 115.654 115.700 0.013 0.000 2.368 417 S HA -0.029 4.441 4.470 0.000 0.000 0.224 417 S C 1.798 176.416 174.600 0.031 0.000 1.029 417 S CA 1.318 59.527 58.200 0.015 0.000 0.988 417 S CB -0.432 62.767 63.200 -0.002 0.000 0.838 417 S HN 0.397 nan 8.310 nan 0.000 0.462 418 V N 2.144 122.090 119.914 0.052 0.000 2.515 418 V HA -0.133 3.988 4.120 0.000 0.000 0.250 418 V C 2.432 178.662 176.094 0.227 0.000 1.058 418 V CA 2.004 64.370 62.300 0.110 0.000 1.064 418 V CB -0.912 30.962 31.823 0.084 0.000 0.675 418 V HN 0.690 nan 8.190 nan 0.000 0.461 419 H N 0.017 119.170 119.070 0.139 0.000 2.357 419 H HA -0.118 4.438 4.556 0.000 0.000 0.301 419 H C 2.464 177.710 175.328 -0.136 0.000 1.082 419 H CA 1.704 57.803 56.048 0.085 0.000 1.342 419 H CB 0.157 29.911 29.762 -0.013 0.000 1.389 419 H HN 0.404 nan 8.280 nan 0.000 0.511 420 S N 0.617 116.208 115.700 -0.182 0.000 2.374 420 S HA -0.181 4.290 4.470 0.000 0.000 0.227 420 S C 1.925 176.442 174.600 -0.140 0.000 1.037 420 S CA 1.796 59.887 58.200 -0.181 0.000 1.024 420 S CB -0.179 62.995 63.200 -0.044 0.000 0.861 420 S HN 0.582 nan 8.310 nan 0.000 0.456 421 E N 0.351 120.505 120.200 -0.076 0.000 2.106 421 E HA -0.185 4.165 4.350 0.000 0.000 0.192 421 E C 2.223 178.794 176.600 -0.049 0.000 0.984 421 E CA 0.941 57.330 56.400 -0.019 0.000 0.806 421 E CB -0.135 29.570 29.700 0.008 0.000 0.750 421 E HN 0.297 nan 8.360 nan 0.000 0.458 422 Q N 1.014 120.696 119.800 -0.198 0.000 2.124 422 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 422 Q C 2.049 177.845 176.000 -0.341 0.000 0.977 422 Q CA 1.319 56.899 55.803 -0.371 0.000 0.850 422 Q CB -0.247 27.912 28.738 -0.966 0.000 0.901 422 Q HN 0.137 nan 8.270 nan 0.000 0.429 423 V N 0.207 119.898 119.914 -0.372 0.000 2.261 423 V HA -0.154 3.966 4.120 0.000 0.000 0.246 423 V C 1.200 177.241 176.094 -0.088 0.000 1.047 423 V CA 1.419 63.572 62.300 -0.244 0.000 1.015 423 V CB -0.622 31.045 31.823 -0.260 0.000 0.642 423 V HN 0.431 nan 8.190 nan 0.000 0.446 424 F N 0.697 120.557 119.950 -0.151 0.000 2.509 424 F HA 0.555 5.082 4.527 0.000 0.000 0.350 424 F C 0.506 176.241 175.800 -0.108 0.000 1.220 424 F CA 0.331 58.271 58.000 -0.101 0.000 1.151 424 F CB -0.035 38.920 39.000 -0.074 0.000 1.379 424 F HN 0.073 nan 8.300 nan 0.000 0.610 425 A N 4.109 126.743 122.820 -0.311 0.000 3.552 425 A HA -0.069 4.251 4.320 0.000 0.000 0.197 425 A C 1.289 178.719 177.584 -0.256 0.000 1.306 425 A CA 0.219 52.125 52.037 -0.218 0.000 1.195 425 A CB -1.025 17.929 19.000 -0.077 0.000 0.849 425 A HN 0.522 nan 8.150 nan 0.000 0.402 426 L N 0.774 121.849 121.223 -0.248 0.000 2.042 426 L HA -0.186 4.154 4.340 0.000 0.000 0.210 426 L C 2.681 179.376 176.870 -0.292 0.000 1.076 426 L CA 2.010 56.674 54.840 -0.293 0.000 0.749 426 L CB -0.434 41.450 42.059 -0.292 0.000 0.893 426 L HN 0.472 nan 8.230 nan 0.000 0.432 427 R N -0.561 119.764 120.500 -0.290 0.000 2.105 427 R HA -0.171 4.169 4.340 0.000 0.000 0.239 427 R C 2.043 178.148 176.300 -0.324 0.000 1.135 427 R CA 0.961 56.887 56.100 -0.290 0.000 0.967 427 R CB -0.395 29.723 30.300 -0.304 0.000 0.861 427 R HN 0.180 nan 8.270 nan 0.000 0.442 428 L N 1.214 122.190 121.223 -0.413 0.000 2.349 428 L HA -0.169 4.171 4.340 0.000 0.000 0.220 428 L C 1.446 178.192 176.870 -0.207 0.000 1.130 428 L CA 1.695 56.350 54.840 -0.310 0.000 0.791 428 L CB -0.547 41.338 42.059 -0.291 0.000 0.918 428 L HN 0.235 nan 8.230 nan 0.000 0.444 429 Q N -1.507 118.165 119.800 -0.214 0.000 2.220 429 Q HA 0.059 4.399 4.340 0.000 0.000 0.205 429 Q C -0.029 175.870 176.000 -0.169 0.000 0.865 429 Q CA -0.053 55.642 55.803 -0.178 0.000 0.960 429 Q CB 0.304 28.923 28.738 -0.199 0.000 1.097 429 Q HN 0.197 nan 8.270 nan 0.000 0.493 430 D N 1.860 122.163 120.400 -0.161 0.000 2.751 430 D HA -0.168 4.472 4.640 0.000 0.000 0.233 430 D C -1.011 175.213 176.300 -0.126 0.000 1.149 430 D CA 0.938 54.864 54.000 -0.123 0.000 0.682 430 D CB -0.534 40.215 40.800 -0.085 0.000 1.068 430 D HN 0.219 nan 8.370 nan 0.000 0.429 431 K N 1.367 121.645 120.400 -0.203 0.000 2.357 431 K HA 0.286 4.606 4.320 0.000 0.000 0.251 431 K C 0.222 176.780 176.600 -0.070 0.000 1.069 431 K CA -0.617 55.524 56.287 -0.243 0.000 0.994 431 K CB 1.002 33.031 32.500 -0.784 0.000 1.411 431 K HN 0.093 nan 8.250 nan 0.000 0.450 432 K N 2.030 122.469 120.400 0.064 0.000 2.154 432 K HA 0.306 4.626 4.320 0.000 0.000 0.264 432 K C 0.133 176.872 176.600 0.233 0.000 1.008 432 K CA -0.577 55.776 56.287 0.109 0.000 0.937 432 K CB 0.853 33.392 32.500 0.065 0.000 1.002 432 K HN 0.257 nan 8.250 nan 0.000 0.469 433 L N 3.853 125.199 121.223 0.205 0.000 2.439 433 L HA 0.198 4.538 4.340 0.000 0.000 0.269 433 L C -1.696 175.240 176.870 0.110 0.000 1.179 433 L CA -1.920 53.037 54.840 0.196 0.000 0.828 433 L CB -0.074 42.113 42.059 0.213 0.000 1.106 433 L HN 0.463 nan 8.230 nan 0.000 0.467 434 P HA 0.074 nan 4.420 nan 0.000 0.269 434 P C -2.236 175.068 177.300 0.006 0.000 1.217 434 P CA -1.201 61.912 63.100 0.021 0.000 0.783 434 P CB -0.009 31.681 31.700 -0.016 0.000 0.898 435 P HA -0.222 nan 4.420 nan 0.000 0.216 435 P C 1.756 179.031 177.300 -0.043 0.000 1.167 435 P CA 1.204 64.294 63.100 -0.017 0.000 0.914 435 P CB -0.300 31.388 31.700 -0.020 0.000 0.793 436 L N -1.101 120.081 121.223 -0.068 0.000 2.012 436 L HA -0.168 4.172 4.340 0.000 0.000 0.210 436 L C 2.315 179.075 176.870 -0.184 0.000 1.073 436 L CA 1.858 56.629 54.840 -0.116 0.000 0.748 436 L CB -1.421 40.563 42.059 -0.125 0.000 0.891 436 L HN -0.110 nan 8.230 nan 0.000 0.431 437 L N -1.072 120.049 121.223 -0.171 0.000 2.046 437 L HA -0.205 4.136 4.340 0.000 0.000 0.208 437 L C 2.743 179.565 176.870 -0.080 0.000 1.077 437 L CA 1.577 56.282 54.840 -0.226 0.000 0.747 437 L CB -0.998 41.067 42.059 0.009 0.000 0.896 437 L HN 0.472 nan 8.230 nan 0.000 0.432 438 S N -0.036 115.671 115.700 0.011 0.000 2.370 438 S HA -0.292 4.178 4.470 0.000 0.000 0.226 438 S C 1.956 176.570 174.600 0.023 0.000 1.033 438 S CA 1.907 60.144 58.200 0.060 0.000 1.011 438 S CB -0.207 63.022 63.200 0.048 0.000 0.852 438 S HN 0.511 nan 8.310 nan 0.000 0.457 439 E N 0.060 120.239 120.200 -0.036 0.000 2.118 439 E HA -0.145 4.205 4.350 0.000 0.000 0.195 439 E C 1.953 178.513 176.600 -0.068 0.000 0.992 439 E CA 1.598 57.971 56.400 -0.045 0.000 0.804 439 E CB -0.243 29.419 29.700 -0.063 0.000 0.741 439 E HN 0.721 nan 8.360 nan 0.000 0.458 440 I N -0.852 119.610 120.570 -0.180 0.000 2.333 440 I HA -0.147 4.023 4.170 0.000 0.000 0.246 440 I C 1.571 177.653 176.117 -0.058 0.000 1.106 440 I CA 0.570 61.696 61.300 -0.289 0.000 1.411 440 I CB -0.093 37.424 38.000 -0.805 0.000 1.082 440 I HN 0.280 nan 8.210 nan 0.000 0.420 441 W N 0.047 121.384 121.300 0.061 0.000 2.865 441 W HA 0.156 4.816 4.660 0.000 0.000 0.300 441 W C 1.703 178.248 176.519 0.044 0.000 1.096 441 W CA -0.264 57.130 57.345 0.081 0.000 1.524 441 W CB -0.394 29.150 29.460 0.140 0.000 0.991 441 W HN 0.067 nan 8.180 nan 0.000 0.571 442 D N 0.364 120.905 120.400 0.236 0.000 2.278 442 D HA -0.016 4.624 4.640 0.000 0.000 0.228 442 D C 1.403 177.769 176.300 0.111 0.000 1.020 442 D CA 0.914 55.004 54.000 0.148 0.000 0.922 442 D CB -0.590 40.278 40.800 0.113 0.000 1.051 442 D HN -0.378 nan 8.370 nan 0.000 0.452 443 V N 0.000 119.965 119.914 0.086 0.000 2.409 443 V HA 0.000 4.120 4.120 0.000 0.000 0.244 443 V CA 0.000 62.336 62.300 0.060 0.000 1.235 443 V CB 0.000 31.848 31.823 0.041 0.000 1.184 443 V HN 0.000 nan 8.190 nan 0.000 0.556