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 3ipu_1_A DATA FIRST_RESID 204 DATA SEQUENCE PQLSPEQLGM IEKLVAAQQQ CNRRSFSDRL RVTPWPXXXX PHSREARQQR DATA SEQUENCE FAHFTELAIV SVQEIVDFAK QLPGFLQLSR EDQIALLKTS AIEVMLLETS DATA SEQUENCE RRYNPGSESI TFLKDFSYNR EDFAKAGLQV EFINPIFEFS RAMNELQLND DATA SEQUENCE AEFALLIAIS IFSADRPNVQ DQLQVERLQH TYVEALHAYV SIHHPHDRLM 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 204 P HA 0.000 nan 4.420 nan 0.000 0.216 204 P C 0.000 177.174 177.300 -0.209 0.000 1.155 204 P CA 0.000 62.898 63.100 -0.337 0.000 0.800 204 P CB 0.000 31.303 31.700 -0.662 0.000 0.726 205 Q N 1.789 121.500 119.800 -0.148 0.000 2.421 205 Q HA 0.464 4.808 4.340 0.007 0.000 0.242 205 Q C -0.252 175.702 176.000 -0.078 0.000 1.024 205 Q CA -0.489 55.255 55.803 -0.098 0.000 0.891 205 Q CB 1.141 29.834 28.738 -0.074 0.000 1.222 205 Q HN 0.394 nan 8.270 nan 0.000 0.483 206 L N 2.700 123.882 121.223 -0.067 0.000 2.562 206 L HA 0.125 4.469 4.340 0.007 0.000 0.271 206 L C -0.030 176.827 176.870 -0.022 0.000 1.167 206 L CA 0.567 55.388 54.840 -0.032 0.000 0.917 206 L CB 0.133 42.183 42.059 -0.016 0.000 1.187 206 L HN 0.750 nan 8.230 nan 0.000 0.482 207 S N 4.833 120.524 115.700 -0.015 0.000 2.672 207 S HA 0.546 5.021 4.470 0.007 0.000 0.276 207 S C -1.772 172.828 174.600 -0.000 0.000 1.207 207 S CA -1.062 57.130 58.200 -0.013 0.000 1.002 207 S CB 1.033 64.222 63.200 -0.019 0.000 0.998 207 S HN 0.559 nan 8.310 nan 0.000 0.542 208 P HA -0.079 nan 4.420 nan 0.000 0.216 208 P C 0.952 178.257 177.300 0.008 0.000 1.150 208 P CA 1.266 64.369 63.100 0.005 0.000 0.843 208 P CB 0.018 31.718 31.700 0.001 0.000 0.787 209 E N -0.552 119.648 120.200 -0.000 0.000 2.047 209 E HA -0.165 4.189 4.350 0.007 0.000 0.191 209 E C 2.196 178.796 176.600 0.001 0.000 0.987 209 E CA 1.165 57.562 56.400 -0.004 0.000 0.799 209 E CB -0.792 28.898 29.700 -0.017 0.000 0.752 209 E HN 0.363 nan 8.360 nan 0.000 0.449 210 Q N -0.098 119.704 119.800 0.002 0.000 2.050 210 Q HA -0.152 4.192 4.340 0.007 0.000 0.202 210 Q C 2.220 178.252 176.000 0.053 0.000 0.980 210 Q CA 1.140 56.954 55.803 0.019 0.000 0.840 210 Q CB -0.236 28.515 28.738 0.021 0.000 0.898 210 Q HN 0.191 nan 8.270 nan 0.000 0.424 211 L N 0.584 121.841 121.223 0.057 0.000 1.989 211 L HA -0.113 4.232 4.340 0.007 0.000 0.211 211 L C 2.154 179.063 176.870 0.067 0.000 1.071 211 L CA 2.416 57.303 54.840 0.077 0.000 0.749 211 L CB -1.106 40.987 42.059 0.058 0.000 0.890 211 L HN 0.213 nan 8.230 nan 0.000 0.431 212 G N -0.731 108.097 108.800 0.047 0.000 2.440 212 G HA2 -0.324 3.640 3.960 0.007 0.000 0.218 212 G HA3 -0.324 3.640 3.960 0.007 0.000 0.218 212 G C 1.613 176.545 174.900 0.053 0.000 1.154 212 G CA 1.016 46.142 45.100 0.044 0.000 0.767 212 G HN 0.429 nan 8.290 nan 0.000 0.552 213 M N 0.322 119.955 119.600 0.054 0.000 2.132 213 M HA 0.040 4.524 4.480 0.007 0.000 0.263 213 M C 2.520 178.882 176.300 0.104 0.000 1.065 213 M CA 1.308 56.651 55.300 0.073 0.000 1.122 213 M CB -0.453 32.179 32.600 0.052 0.000 1.365 213 M HN 0.274 nan 8.290 nan 0.000 0.411 214 I N 0.300 120.926 120.570 0.093 0.000 2.226 214 I HA -0.303 3.871 4.170 0.007 0.000 0.245 214 I C 2.086 178.244 176.117 0.068 0.000 1.100 214 I CA 1.322 62.668 61.300 0.077 0.000 1.374 214 I CB -0.342 37.673 38.000 0.025 0.000 1.057 214 I HN 0.364 nan 8.210 nan 0.000 0.413 215 E N 0.799 121.041 120.200 0.070 0.000 2.077 215 E HA -0.244 4.111 4.350 0.007 0.000 0.193 215 E C 2.163 178.806 176.600 0.072 0.000 0.989 215 E CA 1.222 57.661 56.400 0.064 0.000 0.800 215 E CB 0.007 29.743 29.700 0.059 0.000 0.746 215 E HN 0.360 nan 8.360 nan 0.000 0.452 216 K N 0.528 120.975 120.400 0.078 0.000 2.063 216 K HA -0.126 4.198 4.320 0.007 0.000 0.208 216 K C 2.126 178.799 176.600 0.123 0.000 1.048 216 K CA 0.958 57.295 56.287 0.084 0.000 0.928 216 K CB -0.087 32.457 32.500 0.072 0.000 0.713 216 K HN 0.083 nan 8.250 nan 0.000 0.442 217 L N 0.356 121.674 121.223 0.157 0.000 2.012 217 L HA -0.219 4.125 4.340 0.007 0.000 0.210 217 L C 2.292 179.329 176.870 0.278 0.000 1.073 217 L CA 1.187 56.198 54.840 0.284 0.000 0.748 217 L CB -0.649 41.591 42.059 0.301 0.000 0.891 217 L HN 0.037 nan 8.230 nan 0.000 0.431 218 V N 0.169 120.169 119.914 0.143 0.000 2.407 218 V HA -0.286 3.838 4.120 0.007 0.000 0.248 218 V C 2.706 178.837 176.094 0.062 0.000 1.055 218 V CA 1.847 64.190 62.300 0.072 0.000 1.049 218 V CB -0.860 30.986 31.823 0.039 0.000 0.662 218 V HN 0.492 nan 8.190 nan 0.000 0.455 219 A N -0.297 122.569 122.820 0.076 0.000 1.968 219 A HA 0.055 4.379 4.320 0.007 0.000 0.217 219 A C 2.397 180.028 177.584 0.078 0.000 1.169 219 A CA 1.613 53.686 52.037 0.061 0.000 0.638 219 A CB -0.574 18.457 19.000 0.053 0.000 0.812 219 A HN 0.536 nan 8.150 nan 0.000 0.446 220 A N -0.657 122.244 122.820 0.134 0.000 1.902 220 A HA -0.200 4.124 4.320 0.007 0.000 0.217 220 A C 2.149 179.840 177.584 0.178 0.000 1.181 220 A CA 1.859 54.005 52.037 0.182 0.000 0.623 220 A CB -0.543 18.614 19.000 0.262 0.000 0.818 220 A HN 0.591 nan 8.150 nan 0.000 0.443 221 Q N -1.080 118.790 119.800 0.116 0.000 2.050 221 Q HA -0.267 4.078 4.340 0.007 0.000 0.202 221 Q C 2.277 178.237 176.000 -0.065 0.000 0.980 221 Q CA 2.087 57.818 55.803 -0.120 0.000 0.840 221 Q CB -0.180 28.364 28.738 -0.323 0.000 0.898 221 Q HN 0.698 nan 8.270 nan 0.000 0.424 222 Q N -0.037 119.749 119.800 -0.024 0.000 2.124 222 Q HA -0.220 4.124 4.340 0.007 0.000 0.202 222 Q C 1.813 177.816 176.000 0.004 0.000 0.977 222 Q CA 1.893 57.688 55.803 -0.013 0.000 0.850 222 Q CB -0.114 28.623 28.738 -0.002 0.000 0.901 222 Q HN 0.359 nan 8.270 nan 0.000 0.429 223 Q N -1.034 118.779 119.800 0.021 0.000 2.083 223 Q HA -0.050 4.294 4.340 0.007 0.000 0.198 223 Q C 2.111 178.126 176.000 0.025 0.000 0.969 223 Q CA 1.754 57.571 55.803 0.025 0.000 0.838 223 Q CB -0.447 28.312 28.738 0.035 0.000 0.900 223 Q HN 0.540 nan 8.270 nan 0.000 0.436 224 C N 0.263 119.582 119.300 0.031 0.000 2.413 224 C HA -0.126 4.338 4.460 0.007 0.000 0.277 224 C C 2.460 177.452 174.990 0.003 0.000 1.265 224 C CA 1.180 60.211 59.018 0.021 0.000 1.752 224 C CB -1.439 26.319 27.740 0.029 0.000 1.998 224 C HN 0.699 nan 8.230 nan 0.000 0.489 225 N N 0.940 119.636 118.700 -0.007 0.000 2.142 225 N HA -0.163 4.581 4.740 0.007 0.000 0.186 225 N C 1.933 177.477 175.510 0.057 0.000 1.023 225 N CA 1.505 54.557 53.050 0.004 0.000 0.852 225 N CB -0.237 38.245 38.487 -0.009 0.000 0.998 225 N HN 0.633 nan 8.380 nan 0.000 0.424 226 R N -0.151 120.382 120.500 0.055 0.000 2.148 226 R HA 0.047 4.391 4.340 0.007 0.000 0.227 226 R C 2.108 178.456 176.300 0.080 0.000 1.103 226 R CA 0.920 57.064 56.100 0.073 0.000 0.983 226 R CB -0.363 29.942 30.300 0.008 0.000 0.874 226 R HN 0.132 nan 8.270 nan 0.000 0.451 227 R N 0.490 121.019 120.500 0.050 0.000 2.152 227 R HA 0.056 4.400 4.340 0.007 0.000 0.232 227 R C 0.919 177.250 176.300 0.051 0.000 1.117 227 R CA 1.490 57.615 56.100 0.041 0.000 0.981 227 R CB 0.108 30.422 30.300 0.022 0.000 0.870 227 R HN 0.208 nan 8.270 nan 0.000 0.451 228 S N -0.167 115.565 115.700 0.053 0.000 2.572 228 S HA 0.053 4.527 4.470 0.007 0.000 0.228 228 S C 0.647 175.275 174.600 0.047 0.000 0.963 228 S CA -0.457 57.758 58.200 0.025 0.000 0.939 228 S CB 0.067 63.253 63.200 -0.023 0.000 0.804 228 S HN 0.249 nan 8.310 nan 0.000 0.480 229 F N 3.414 123.345 119.950 -0.033 0.000 2.102 229 F HA -0.193 4.336 4.527 0.004 0.000 0.298 229 F C 2.469 178.254 175.800 -0.025 0.000 1.105 229 F CA 1.828 59.812 58.000 -0.027 0.000 1.239 229 F CB -0.425 38.563 39.000 -0.020 0.000 0.991 229 F HN 0.324 nan 8.300 nan 0.000 0.474 230 S N -0.414 115.416 115.700 0.217 0.000 2.357 230 S HA -0.182 4.292 4.470 0.007 0.000 0.221 230 S C 1.677 176.267 174.600 -0.018 0.000 1.031 230 S CA 1.319 59.586 58.200 0.111 0.000 0.982 230 S CB -0.861 62.414 63.200 0.126 0.000 0.853 230 S HN 0.378 nan 8.310 nan 0.000 0.458 231 D N 1.523 121.910 120.400 -0.023 0.000 2.182 231 D HA -0.050 4.594 4.640 0.007 0.000 0.201 231 D C 2.019 178.258 176.300 -0.103 0.000 0.986 231 D CA 0.975 54.941 54.000 -0.056 0.000 0.847 231 D CB -0.283 40.486 40.800 -0.051 0.000 0.942 231 D HN 0.464 nan 8.370 nan 0.000 0.467 232 R N -0.233 120.179 120.500 -0.147 0.000 2.193 232 R HA 0.004 4.348 4.340 0.007 0.000 0.213 232 R C 1.690 177.858 176.300 -0.220 0.000 1.055 232 R CA 0.302 56.282 56.100 -0.200 0.000 0.995 232 R CB -0.083 30.074 30.300 -0.238 0.000 0.893 232 R HN 0.075 nan 8.270 nan 0.000 0.459 233 L N 1.460 122.539 121.223 -0.239 0.000 2.217 233 L HA -0.075 4.269 4.340 0.007 0.000 0.211 233 L C 1.711 178.524 176.870 -0.095 0.000 1.107 233 L CA 1.502 56.224 54.840 -0.197 0.000 0.783 233 L CB -0.139 41.816 42.059 -0.174 0.000 0.919 233 L HN 0.155 nan 8.230 nan 0.000 0.442 234 R N -1.179 119.277 120.500 -0.074 0.000 2.426 234 R HA 0.205 4.549 4.340 0.007 0.000 0.263 234 R C -0.076 176.203 176.300 -0.036 0.000 0.961 234 R CA -0.169 55.907 56.100 -0.041 0.000 1.086 234 R CB -1.128 29.155 30.300 -0.028 0.000 1.186 234 R HN 0.056 nan 8.270 nan 0.000 0.537 235 V N 3.187 123.070 119.914 -0.052 0.000 2.673 235 V HA -0.047 4.077 4.120 0.007 0.000 0.303 235 V C 1.113 177.242 176.094 0.058 0.000 1.046 235 V CA 0.464 62.741 62.300 -0.039 0.000 1.126 235 V CB 1.132 32.883 31.823 -0.119 0.000 0.934 235 V HN 0.519 nan 8.190 nan 0.000 0.487 236 T N 5.333 119.939 114.554 0.086 0.000 2.867 236 T HA 0.177 4.531 4.350 0.007 0.000 0.297 236 T C -2.270 172.572 174.700 0.238 0.000 0.989 236 T CA -1.133 61.039 62.100 0.121 0.000 1.159 236 T CB 0.684 69.610 68.868 0.096 0.000 0.928 236 T HN 0.494 nan 8.240 nan 0.000 0.538 237 P HA 0.028 nan 4.420 nan 0.000 0.269 237 P C -0.185 177.141 177.300 0.044 0.000 1.209 237 P CA -0.623 62.537 63.100 0.100 0.000 0.776 237 P CB 0.379 32.089 31.700 0.016 0.000 0.876 238 W N 5.625 126.720 121.300 -0.341 0.000 2.446 238 W HA 0.116 4.778 4.660 0.004 0.000 0.316 238 W C -1.956 174.502 176.519 -0.101 0.000 1.376 238 W CA -1.393 55.760 57.345 -0.320 0.000 1.300 238 W CB -0.022 29.240 29.460 -0.329 0.000 1.351 238 W HN 0.410 nan 8.180 nan 0.000 0.530 245 H N -0.338 118.715 119.070 -0.027 0.000 3.101 245 H HA 0.170 4.731 4.556 0.008 0.000 0.350 245 H C -0.204 175.109 175.328 -0.025 0.000 1.157 245 H CA 0.877 56.912 56.048 -0.022 0.000 1.141 245 H CB -1.554 28.201 29.762 -0.012 0.000 1.595 245 H HN 0.504 nan 8.280 nan 0.000 0.406 246 S N -0.142 115.584 115.700 0.044 0.000 2.588 246 S HA 0.454 4.928 4.470 0.007 0.000 0.269 246 S C 0.718 175.316 174.600 -0.004 0.000 1.157 246 S CA -0.881 57.328 58.200 0.015 0.000 0.824 246 S CB 2.465 65.662 63.200 -0.006 0.000 1.126 246 S HN 0.473 nan 8.310 nan 0.000 0.464 247 R N 0.699 121.194 120.500 -0.008 0.000 2.096 247 R HA -0.111 4.234 4.340 0.007 0.000 0.235 247 R C 2.064 178.350 176.300 -0.023 0.000 1.127 247 R CA 1.914 58.003 56.100 -0.018 0.000 0.968 247 R CB -0.453 29.836 30.300 -0.018 0.000 0.861 247 R HN 0.900 nan 8.270 nan 0.000 0.440 248 E N 0.076 120.263 120.200 -0.022 0.000 2.033 248 E HA -0.249 4.105 4.350 0.007 0.000 0.199 248 E C 1.767 178.341 176.600 -0.043 0.000 1.011 248 E CA 1.761 58.145 56.400 -0.025 0.000 0.815 248 E CB -0.233 29.451 29.700 -0.026 0.000 0.755 248 E HN 0.434 nan 8.360 nan 0.000 0.451 249 A N 1.448 124.229 122.820 -0.064 0.000 1.908 249 A HA -0.239 4.086 4.320 0.007 0.000 0.218 249 A C 2.218 179.727 177.584 -0.126 0.000 1.181 249 A CA 2.042 54.009 52.037 -0.116 0.000 0.627 249 A CB -0.748 18.170 19.000 -0.136 0.000 0.818 249 A HN 0.486 nan 8.150 nan 0.000 0.445 250 R N -0.825 119.632 120.500 -0.072 0.000 2.235 250 R HA -0.062 4.282 4.340 0.007 0.000 0.213 250 R C 1.917 178.223 176.300 0.010 0.000 1.059 250 R CA 1.443 57.516 56.100 -0.046 0.000 0.997 250 R CB -0.318 29.966 30.300 -0.027 0.000 0.884 250 R HN 0.459 nan 8.270 nan 0.000 0.462 251 Q N 1.048 120.856 119.800 0.014 0.000 2.187 251 Q HA -0.043 4.301 4.340 0.007 0.000 0.199 251 Q C 1.822 177.900 176.000 0.130 0.000 0.957 251 Q CA 1.480 57.334 55.803 0.085 0.000 0.857 251 Q CB 0.084 28.850 28.738 0.048 0.000 0.929 251 Q HN 0.412 nan 8.270 nan 0.000 0.453 252 Q N -0.050 119.771 119.800 0.035 0.000 2.172 252 Q HA -0.024 4.320 4.340 0.007 0.000 0.200 252 Q C 2.075 178.102 176.000 0.044 0.000 0.964 252 Q CA 1.105 56.923 55.803 0.025 0.000 0.855 252 Q CB -0.050 28.656 28.738 -0.052 0.000 0.918 252 Q HN 0.445 nan 8.270 nan 0.000 0.444 253 R N -0.371 120.079 120.500 -0.083 0.000 2.073 253 R HA -0.070 4.274 4.340 0.007 0.000 0.229 253 R C 2.132 178.626 176.300 0.323 0.000 1.120 253 R CA 1.014 57.045 56.100 -0.114 0.000 0.967 253 R CB -0.327 29.648 30.300 -0.541 0.000 0.862 253 R HN 0.144 nan 8.270 nan 0.000 0.436 254 F N 1.594 121.609 119.950 0.108 0.000 2.102 254 F HA -0.133 4.398 4.527 0.007 0.000 0.298 254 F C 2.257 178.168 175.800 0.185 0.000 1.105 254 F CA 1.293 59.382 58.000 0.147 0.000 1.239 254 F CB -0.398 38.648 39.000 0.076 0.000 0.991 254 F HN -0.020 nan 8.300 nan 0.000 0.474 255 A N -0.447 122.488 122.820 0.192 0.000 1.883 255 A HA -0.314 4.010 4.320 0.007 0.000 0.217 255 A C 2.083 179.705 177.584 0.062 0.000 1.186 255 A CA 2.159 54.241 52.037 0.075 0.000 0.624 255 A CB -1.530 17.546 19.000 0.127 0.000 0.822 255 A HN 0.672 nan 8.150 nan 0.000 0.444 256 H N -1.947 117.191 119.070 0.115 0.000 2.290 256 H HA -0.158 4.402 4.556 0.007 0.000 0.298 256 H C 1.702 177.083 175.328 0.090 0.000 1.087 256 H CA 2.340 58.491 56.048 0.173 0.000 1.291 256 H CB -0.372 29.654 29.762 0.440 0.000 1.369 256 H HN 0.402 nan 8.280 nan 0.000 0.492 257 F N 0.667 120.596 119.950 -0.035 0.000 2.113 257 F HA -0.174 4.356 4.527 0.006 0.000 0.297 257 F C 2.888 178.483 175.800 -0.342 0.000 1.103 257 F CA 1.951 59.797 58.000 -0.256 0.000 1.248 257 F CB -0.830 38.081 39.000 -0.148 0.000 0.999 257 F HN 0.418 nan 8.300 nan 0.000 0.475 258 T N -2.791 111.637 114.554 -0.210 0.000 2.833 258 T HA -0.175 4.179 4.350 0.007 0.000 0.269 258 T C 1.705 176.266 174.700 -0.232 0.000 1.054 258 T CA 1.547 63.490 62.100 -0.262 0.000 1.135 258 T CB -0.489 68.115 68.868 -0.440 0.000 0.869 258 T HN 0.334 nan 8.240 nan 0.000 0.466 259 E N 0.781 120.837 120.200 -0.240 0.000 2.216 259 E HA 0.128 4.483 4.350 0.007 0.000 0.192 259 E C 2.139 178.557 176.600 -0.304 0.000 0.988 259 E CA 0.413 56.677 56.400 -0.227 0.000 0.834 259 E CB -0.250 29.348 29.700 -0.171 0.000 0.772 259 E HN 0.476 nan 8.360 nan 0.000 0.479 260 L N 0.504 121.459 121.223 -0.447 0.000 2.046 260 L HA -0.187 4.157 4.340 0.007 0.000 0.208 260 L C 2.557 179.174 176.870 -0.421 0.000 1.077 260 L CA 1.101 55.620 54.840 -0.535 0.000 0.747 260 L CB -0.456 41.071 42.059 -0.886 0.000 0.896 260 L HN 0.165 nan 8.230 nan 0.000 0.432 261 A N 0.117 122.725 122.820 -0.352 0.000 1.930 261 A HA -0.140 4.184 4.320 0.007 0.000 0.217 261 A C 2.215 179.674 177.584 -0.207 0.000 1.175 261 A CA 1.193 53.100 52.037 -0.216 0.000 0.627 261 A CB -0.543 18.424 19.000 -0.056 0.000 0.815 261 A HN 0.323 nan 8.150 nan 0.000 0.443 262 I N -0.260 120.182 120.570 -0.214 0.000 2.127 262 I HA -0.244 3.931 4.170 0.007 0.000 0.241 262 I C 2.326 178.338 176.117 -0.174 0.000 1.075 262 I CA 1.441 62.623 61.300 -0.196 0.000 1.334 262 I CB -0.330 37.569 38.000 -0.167 0.000 1.040 262 I HN 0.165 nan 8.210 nan 0.000 0.405 263 V N -0.312 119.495 119.914 -0.178 0.000 2.407 263 V HA -0.277 3.847 4.120 0.007 0.000 0.248 263 V C 2.547 178.553 176.094 -0.147 0.000 1.055 263 V CA 2.027 64.235 62.300 -0.154 0.000 1.049 263 V CB -0.593 31.131 31.823 -0.166 0.000 0.662 263 V HN 0.432 nan 8.190 nan 0.000 0.455 264 S N -0.087 115.509 115.700 -0.173 0.000 2.359 264 S HA -0.184 4.290 4.470 0.007 0.000 0.224 264 S C 2.018 176.546 174.600 -0.120 0.000 1.035 264 S CA 1.928 60.038 58.200 -0.150 0.000 1.018 264 S CB -0.228 62.871 63.200 -0.167 0.000 0.876 264 S HN 0.351 nan 8.310 nan 0.000 0.448 265 V N 1.795 121.628 119.914 -0.135 0.000 2.332 265 V HA -0.226 3.898 4.120 0.007 0.000 0.248 265 V C 2.588 178.619 176.094 -0.105 0.000 1.055 265 V CA 2.132 64.353 62.300 -0.130 0.000 1.038 265 V CB -0.942 30.765 31.823 -0.192 0.000 0.651 265 V HN 0.543 nan 8.190 nan 0.000 0.450 266 Q N -0.207 119.531 119.800 -0.104 0.000 2.077 266 Q HA -0.277 4.068 4.340 0.007 0.000 0.206 266 Q C 2.318 178.283 176.000 -0.059 0.000 0.989 266 Q CA 2.172 57.929 55.803 -0.077 0.000 0.853 266 Q CB -0.251 28.443 28.738 -0.074 0.000 0.907 266 Q HN 0.702 nan 8.270 nan 0.000 0.418 267 E N 0.309 120.470 120.200 -0.065 0.000 2.110 267 E HA -0.179 4.175 4.350 0.007 0.000 0.193 267 E C 1.980 178.564 176.600 -0.025 0.000 0.988 267 E CA 0.942 57.313 56.400 -0.048 0.000 0.804 267 E CB -0.109 29.545 29.700 -0.077 0.000 0.745 267 E HN 0.368 nan 8.360 nan 0.000 0.458 268 I N 0.475 121.018 120.570 -0.045 0.000 2.179 268 I HA -0.256 3.918 4.170 0.007 0.000 0.242 268 I C 2.364 178.451 176.117 -0.049 0.000 1.088 268 I CA 0.744 62.030 61.300 -0.024 0.000 1.357 268 I CB -0.225 37.748 38.000 -0.046 0.000 1.051 268 I HN -0.020 nan 8.210 nan 0.000 0.409 269 V N 0.777 120.646 119.914 -0.075 0.000 2.287 269 V HA -0.327 3.798 4.120 0.007 0.000 0.248 269 V C 2.152 178.186 176.094 -0.100 0.000 1.053 269 V CA 2.113 64.354 62.300 -0.098 0.000 1.027 269 V CB -0.639 31.150 31.823 -0.055 0.000 0.646 269 V HN 0.409 nan 8.190 nan 0.000 0.447 270 D N -0.620 119.756 120.400 -0.041 0.000 2.104 270 D HA -0.199 4.445 4.640 0.007 0.000 0.194 270 D C 1.891 178.189 176.300 -0.004 0.000 0.994 270 D CA 1.442 55.433 54.000 -0.015 0.000 0.830 270 D CB -0.343 40.463 40.800 0.010 0.000 0.959 270 D HN 0.446 nan 8.370 nan 0.000 0.452 271 F N 1.468 121.330 119.950 -0.146 0.000 2.171 271 F HA -0.110 4.421 4.527 0.008 0.000 0.300 271 F C 2.126 177.777 175.800 -0.250 0.000 1.090 271 F CA 1.329 59.235 58.000 -0.156 0.000 1.293 271 F CB -0.304 38.609 39.000 -0.145 0.000 1.013 271 F HN -0.070 nan 8.300 nan 0.000 0.486 272 A N 0.045 122.579 122.820 -0.477 0.000 1.969 272 A HA -0.165 4.159 4.320 0.007 0.000 0.218 272 A C 2.219 179.282 177.584 -0.868 0.000 1.169 272 A CA 1.541 52.986 52.037 -0.988 0.000 0.635 272 A CB -0.623 17.545 19.000 -1.386 0.000 0.810 272 A HN 0.425 nan 8.150 nan 0.000 0.445 273 K N -0.106 120.042 120.400 -0.420 0.000 2.152 273 K HA -0.141 4.183 4.320 0.007 0.000 0.206 273 K C 1.908 178.478 176.600 -0.051 0.000 1.048 273 K CA 1.483 57.722 56.287 -0.080 0.000 0.933 273 K CB -0.049 32.447 32.500 -0.006 0.000 0.721 273 K HN 0.581 nan 8.250 nan 0.000 0.447 274 Q N 0.328 120.036 119.800 -0.153 0.000 2.424 274 Q HA 0.059 4.403 4.340 0.007 0.000 0.204 274 Q C 0.289 176.219 176.000 -0.116 0.000 0.933 274 Q CA 0.292 56.035 55.803 -0.101 0.000 0.929 274 Q CB 0.159 28.845 28.738 -0.086 0.000 1.037 274 Q HN 0.332 nan 8.270 nan 0.000 0.511 275 L N 4.022 125.121 121.223 -0.207 0.000 2.500 275 L HA 0.113 4.457 4.340 0.007 0.000 0.272 275 L C -2.060 174.948 176.870 0.230 0.000 1.149 275 L CA -1.620 53.201 54.840 -0.031 0.000 0.897 275 L CB -0.114 41.887 42.059 -0.097 0.000 1.178 275 L HN -0.209 nan 8.230 nan 0.000 0.473 276 P HA -0.057 nan 4.420 nan 0.000 0.260 276 P C 0.874 178.296 177.300 0.203 0.000 1.172 276 P CA 1.049 64.261 63.100 0.186 0.000 0.760 276 P CB 0.642 32.415 31.700 0.121 0.000 0.773 277 G N 2.775 111.662 108.800 0.146 0.000 2.253 277 G HA2 -0.389 3.575 3.960 0.007 0.000 0.251 277 G HA3 -0.389 3.575 3.960 0.007 0.000 0.251 277 G C 0.865 175.889 174.900 0.206 0.000 0.998 277 G CA 0.253 45.414 45.100 0.101 0.000 0.621 277 G HN 0.502 nan 8.290 nan 0.000 0.524 278 F N 1.237 121.336 119.950 0.248 0.000 2.102 278 F HA 0.219 4.751 4.527 0.008 0.000 0.298 278 F C 2.446 178.319 175.800 0.122 0.000 1.105 278 F CA 2.197 60.362 58.000 0.276 0.000 1.239 278 F CB -0.202 38.905 39.000 0.178 0.000 0.991 278 F HN 0.177 nan 8.300 nan 0.000 0.474 279 L N -0.193 121.153 121.223 0.206 0.000 2.465 279 L HA -0.131 4.213 4.340 0.007 0.000 0.224 279 L C 1.759 178.625 176.870 -0.007 0.000 1.145 279 L CA 0.510 55.396 54.840 0.076 0.000 0.834 279 L CB -0.448 41.689 42.059 0.130 0.000 0.944 279 L HN 0.198 nan 8.230 nan 0.000 0.451 280 Q N -0.504 119.294 119.800 -0.003 0.000 2.398 280 Q HA 0.138 4.482 4.340 0.007 0.000 0.204 280 Q C 0.437 176.405 176.000 -0.053 0.000 0.932 280 Q CA 0.318 56.110 55.803 -0.018 0.000 0.916 280 Q CB 0.094 28.830 28.738 -0.003 0.000 1.024 280 Q HN 0.387 nan 8.270 nan 0.000 0.504 281 L N 1.280 122.442 121.223 -0.100 0.000 2.483 281 L HA 0.051 4.395 4.340 0.007 0.000 0.275 281 L C 0.670 177.459 176.870 -0.134 0.000 1.220 281 L CA -0.447 54.313 54.840 -0.132 0.000 0.833 281 L CB 0.278 42.203 42.059 -0.223 0.000 1.102 281 L HN 0.148 nan 8.230 nan 0.000 0.490 282 S N 1.505 117.147 115.700 -0.098 0.000 2.566 282 S HA -0.027 4.447 4.470 0.007 0.000 0.280 282 S C 0.948 175.483 174.600 -0.108 0.000 1.343 282 S CA -0.409 57.743 58.200 -0.080 0.000 1.036 282 S CB 0.924 64.092 63.200 -0.054 0.000 0.866 282 S HN 0.661 nan 8.310 nan 0.000 0.526 283 R N 1.146 121.601 120.500 -0.075 0.000 2.120 283 R HA -0.064 4.280 4.340 0.007 0.000 0.234 283 R C 2.128 178.393 176.300 -0.058 0.000 1.123 283 R CA 1.924 57.984 56.100 -0.067 0.000 0.975 283 R CB -0.868 29.413 30.300 -0.031 0.000 0.866 283 R HN 0.898 nan 8.270 nan 0.000 0.446 284 E N 0.447 120.619 120.200 -0.046 0.000 2.038 284 E HA -0.191 4.163 4.350 0.007 0.000 0.195 284 E C 1.285 177.860 176.600 -0.042 0.000 1.000 284 E CA 2.081 58.462 56.400 -0.033 0.000 0.803 284 E CB -0.319 29.367 29.700 -0.024 0.000 0.750 284 E HN 0.319 nan 8.360 nan 0.000 0.448 285 D N -0.226 120.136 120.400 -0.064 0.000 2.178 285 D HA -0.133 4.512 4.640 0.007 0.000 0.201 285 D C 1.955 178.186 176.300 -0.115 0.000 0.980 285 D CA 0.858 54.815 54.000 -0.072 0.000 0.842 285 D CB -0.176 40.578 40.800 -0.076 0.000 0.948 285 D HN 0.350 nan 8.370 nan 0.000 0.472 286 Q N -0.087 119.590 119.800 -0.205 0.000 2.084 286 Q HA -0.092 4.252 4.340 0.007 0.000 0.202 286 Q C 2.386 178.397 176.000 0.018 0.000 0.978 286 Q CA 0.855 56.493 55.803 -0.275 0.000 0.844 286 Q CB 0.027 28.559 28.738 -0.344 0.000 0.898 286 Q HN 0.355 nan 8.270 nan 0.000 0.426 287 I N 0.393 120.967 120.570 0.006 0.000 2.252 287 I HA -0.241 3.933 4.170 0.007 0.000 0.245 287 I C 2.420 178.557 176.117 0.033 0.000 1.102 287 I CA 0.784 62.104 61.300 0.032 0.000 1.385 287 I CB -0.411 37.597 38.000 0.012 0.000 1.064 287 I HN 0.163 nan 8.210 nan 0.000 0.414 288 A N 1.104 123.935 122.820 0.018 0.000 1.908 288 A HA -0.192 4.133 4.320 0.007 0.000 0.218 288 A C 2.305 179.914 177.584 0.042 0.000 1.181 288 A CA 1.589 53.641 52.037 0.026 0.000 0.627 288 A CB -0.878 18.131 19.000 0.015 0.000 0.818 288 A HN 0.389 nan 8.150 nan 0.000 0.445 289 L N -1.028 120.225 121.223 0.049 0.000 2.056 289 L HA -0.136 4.208 4.340 0.007 0.000 0.207 289 L C 2.586 179.497 176.870 0.068 0.000 1.078 289 L CA 1.004 55.884 54.840 0.066 0.000 0.749 289 L CB -0.503 41.611 42.059 0.091 0.000 0.901 289 L HN 0.365 nan 8.230 nan 0.000 0.433 290 L N -0.241 121.037 121.223 0.091 0.000 2.072 290 L HA -0.193 4.151 4.340 0.007 0.000 0.205 290 L C 2.707 179.604 176.870 0.044 0.000 1.079 290 L CA 1.066 55.939 54.840 0.056 0.000 0.752 290 L CB -0.491 41.608 42.059 0.066 0.000 0.906 290 L HN 0.245 nan 8.230 nan 0.000 0.436 291 K N -0.145 120.284 120.400 0.049 0.000 2.089 291 K HA -0.212 4.112 4.320 0.007 0.000 0.210 291 K C 1.761 178.436 176.600 0.125 0.000 1.048 291 K CA 2.140 58.463 56.287 0.060 0.000 0.926 291 K CB -0.028 32.507 32.500 0.057 0.000 0.714 291 K HN 0.259 nan 8.250 nan 0.000 0.448 292 T N -0.454 114.162 114.554 0.103 0.000 3.044 292 T HA -0.026 4.329 4.350 0.007 0.000 0.255 292 T C 1.765 176.519 174.700 0.090 0.000 1.073 292 T CA 0.889 63.055 62.100 0.110 0.000 1.125 292 T CB 0.165 69.079 68.868 0.076 0.000 0.908 292 T HN 0.404 nan 8.240 nan 0.000 0.480 293 S N 1.620 117.359 115.700 0.066 0.000 2.470 293 S HA 0.268 4.742 4.470 0.007 0.000 0.225 293 S C 2.392 177.026 174.600 0.056 0.000 1.006 293 S CA 0.502 58.727 58.200 0.042 0.000 0.934 293 S CB -0.380 62.825 63.200 0.008 0.000 0.778 293 S HN 0.409 nan 8.310 nan 0.000 0.517 294 A N 2.349 125.223 122.820 0.090 0.000 1.892 294 A HA -0.090 4.234 4.320 0.007 0.000 0.218 294 A C 2.136 179.809 177.584 0.149 0.000 1.188 294 A CA 1.826 53.925 52.037 0.102 0.000 0.631 294 A CB -0.956 18.098 19.000 0.090 0.000 0.822 294 A HN 0.558 nan 8.150 nan 0.000 0.447 295 I N 0.049 120.733 120.570 0.190 0.000 2.286 295 I HA -0.193 3.981 4.170 0.007 0.000 0.248 295 I C 2.094 178.191 176.117 -0.032 0.000 1.115 295 I CA 1.883 63.185 61.300 0.005 0.000 1.392 295 I CB -0.414 37.310 38.000 -0.460 0.000 1.065 295 I HN 0.477 nan 8.210 nan 0.000 0.418 296 E N -0.524 119.667 120.200 -0.014 0.000 2.072 296 E HA -0.152 4.202 4.350 0.007 0.000 0.191 296 E C 2.277 178.894 176.600 0.028 0.000 0.985 296 E CA 1.466 57.855 56.400 -0.019 0.000 0.801 296 E CB -0.102 29.590 29.700 -0.013 0.000 0.750 296 E HN 0.376 nan 8.360 nan 0.000 0.452 297 V N 1.165 121.102 119.914 0.038 0.000 2.343 297 V HA -0.280 3.844 4.120 0.007 0.000 0.247 297 V C 2.298 178.415 176.094 0.039 0.000 1.051 297 V CA 1.601 63.927 62.300 0.042 0.000 1.036 297 V CB -0.358 31.477 31.823 0.020 0.000 0.654 297 V HN 0.313 nan 8.190 nan 0.000 0.451 298 M N -0.878 118.746 119.600 0.040 0.000 2.117 298 M HA -0.174 4.310 4.480 0.007 0.000 0.262 298 M C 2.136 178.480 176.300 0.074 0.000 1.065 298 M CA 1.918 57.243 55.300 0.041 0.000 1.114 298 M CB -0.329 32.313 32.600 0.069 0.000 1.361 298 M HN 0.280 nan 8.290 nan 0.000 0.408 299 L N -0.358 120.911 121.223 0.077 0.000 2.093 299 L HA -0.221 4.123 4.340 0.007 0.000 0.208 299 L C 2.260 179.282 176.870 0.253 0.000 1.085 299 L CA 1.001 55.911 54.840 0.117 0.000 0.755 299 L CB -0.538 41.510 42.059 -0.020 0.000 0.904 299 L HN 0.322 nan 8.230 nan 0.000 0.435 300 L N -0.688 120.680 121.223 0.243 0.000 2.012 300 L HA -0.209 4.135 4.340 0.007 0.000 0.210 300 L C 2.767 179.714 176.870 0.128 0.000 1.073 300 L CA 1.169 56.203 54.840 0.323 0.000 0.748 300 L CB -0.522 41.721 42.059 0.307 0.000 0.891 300 L HN 0.267 nan 8.230 nan 0.000 0.431 301 E N -0.413 119.795 120.200 0.013 0.000 2.110 301 E HA -0.167 4.187 4.350 0.007 0.000 0.193 301 E C 2.162 178.741 176.600 -0.035 0.000 0.988 301 E CA 1.634 57.968 56.400 -0.110 0.000 0.804 301 E CB -0.390 29.263 29.700 -0.079 0.000 0.745 301 E HN 0.469 nan 8.360 nan 0.000 0.458 302 T N 1.226 115.836 114.554 0.094 0.000 2.684 302 T HA -0.155 4.199 4.350 0.007 0.000 0.267 302 T C 2.116 176.828 174.700 0.019 0.000 1.036 302 T CA 1.969 64.161 62.100 0.152 0.000 1.148 302 T CB -0.272 68.731 68.868 0.225 0.000 0.863 302 T HN 0.323 nan 8.240 nan 0.000 0.436 303 S N 1.442 117.165 115.700 0.039 0.000 2.423 303 S HA -0.056 4.418 4.470 0.007 0.000 0.231 303 S C 2.009 176.609 174.600 0.000 0.000 1.014 303 S CA 0.723 58.908 58.200 -0.025 0.000 0.965 303 S CB -0.404 62.752 63.200 -0.074 0.000 0.785 303 S HN 0.411 nan 8.310 nan 0.000 0.495 304 R N 1.388 121.790 120.500 -0.165 0.000 2.152 304 R HA 0.081 4.425 4.340 0.007 0.000 0.232 304 R C 1.537 177.740 176.300 -0.161 0.000 1.117 304 R CA 1.021 56.881 56.100 -0.400 0.000 0.981 304 R CB -0.021 29.716 30.300 -0.938 0.000 0.870 304 R HN 0.403 nan 8.270 nan 0.000 0.451 305 R N -0.865 119.572 120.500 -0.106 0.000 2.552 305 R HA 0.054 4.399 4.340 0.007 0.000 0.314 305 R C -0.769 175.486 176.300 -0.076 0.000 1.041 305 R CA -0.365 55.679 56.100 -0.093 0.000 1.076 305 R CB 0.389 30.621 30.300 -0.115 0.000 1.290 305 R HN 0.097 nan 8.270 nan 0.000 0.563 306 Y N 1.667 121.873 120.300 -0.156 0.000 2.309 306 Y HA 0.149 4.704 4.550 0.009 0.000 0.327 306 Y C -0.351 175.493 175.900 -0.093 0.000 1.172 306 Y CA -0.582 57.424 58.100 -0.156 0.000 1.280 306 Y CB 0.685 39.054 38.460 -0.153 0.000 1.234 306 Y HN -0.019 nan 8.280 nan 0.000 0.512 307 N N 8.777 127.043 118.700 -0.724 0.000 2.564 307 N HA 0.186 4.930 4.740 0.007 0.000 0.248 307 N C -2.300 172.745 175.510 -0.775 0.000 0.986 307 N CA -1.542 51.191 53.050 -0.528 0.000 0.921 307 N CB 1.611 39.907 38.487 -0.319 0.000 1.136 307 N HN 0.479 nan 8.380 nan 0.000 0.509 308 P HA -0.143 nan 4.420 nan 0.000 0.215 308 P C 1.487 178.689 177.300 -0.164 0.000 1.157 308 P CA 1.295 64.252 63.100 -0.237 0.000 0.868 308 P CB 0.287 32.006 31.700 0.031 0.000 0.788 309 G N 0.566 109.286 108.800 -0.132 0.000 2.529 309 G HA2 -0.288 3.676 3.960 0.007 0.000 0.219 309 G HA3 -0.288 3.676 3.960 0.007 0.000 0.219 309 G C 1.583 176.427 174.900 -0.093 0.000 1.177 309 G CA 1.885 46.933 45.100 -0.086 0.000 0.773 309 G HN 0.475 nan 8.290 nan 0.000 0.573 310 S N -0.162 115.457 115.700 -0.134 0.000 2.556 310 S HA 0.225 4.699 4.470 0.007 0.000 0.216 310 S C 0.506 175.044 174.600 -0.104 0.000 0.970 310 S CA 0.636 58.770 58.200 -0.110 0.000 0.912 310 S CB 0.045 63.176 63.200 -0.114 0.000 0.790 310 S HN 0.566 nan 8.310 nan 0.000 0.504 311 E N 1.853 121.956 120.200 -0.162 0.000 2.149 311 E HA -0.185 4.169 4.350 0.007 0.000 0.191 311 E C -0.137 176.523 176.600 0.100 0.000 1.384 311 E CA 0.607 56.968 56.400 -0.066 0.000 0.698 311 E CB -1.958 27.823 29.700 0.135 0.000 1.086 311 E HN 0.812 nan 8.360 nan 0.000 0.338 312 S N -0.399 115.246 115.700 -0.093 0.000 2.671 312 S HA 0.789 5.264 4.470 0.007 0.000 0.299 312 S C -0.283 174.266 174.600 -0.084 0.000 1.116 312 S CA -1.153 57.093 58.200 0.077 0.000 0.912 312 S CB 2.153 65.333 63.200 -0.033 0.000 1.130 312 S HN 0.166 nan 8.310 nan 0.000 0.501 313 I N 1.677 122.224 120.570 -0.039 0.000 2.389 313 I HA 0.324 4.499 4.170 0.007 0.000 0.288 313 I C -0.189 175.732 176.117 -0.327 0.000 0.999 313 I CA -0.278 60.853 61.300 -0.281 0.000 1.129 313 I CB 1.165 38.870 38.000 -0.492 0.000 1.288 313 I HN 0.718 nan 8.210 nan 0.000 0.444 314 T N 7.155 121.536 114.554 -0.287 0.000 2.875 314 T HA 0.300 4.655 4.350 0.007 0.000 0.307 314 T C 0.980 175.605 174.700 -0.125 0.000 1.013 314 T CA -0.079 61.928 62.100 -0.155 0.000 0.970 314 T CB 0.107 68.922 68.868 -0.089 0.000 0.986 314 T HN 0.199 nan 8.240 nan 0.000 0.536 315 F N 1.731 121.794 119.950 0.188 0.000 2.090 315 F HA 0.257 4.788 4.527 0.006 0.000 0.281 315 F C 1.388 177.233 175.800 0.075 0.000 1.157 315 F CA -0.111 57.927 58.000 0.064 0.000 1.130 315 F CB -0.385 38.571 39.000 -0.073 0.000 1.034 315 F HN 0.277 nan 8.300 nan 0.000 0.491 316 L N 1.469 122.921 121.223 0.381 0.000 2.439 316 L HA 0.028 4.372 4.340 0.007 0.000 0.269 316 L C 1.528 178.500 176.870 0.170 0.000 1.179 316 L CA 0.226 55.193 54.840 0.211 0.000 0.828 316 L CB 0.763 42.947 42.059 0.208 0.000 1.106 316 L HN 0.263 nan 8.230 nan 0.000 0.467 317 K N 1.192 121.651 120.400 0.098 0.000 2.026 317 K HA -0.140 4.184 4.320 0.007 0.000 0.208 317 K C 0.532 177.178 176.600 0.075 0.000 1.048 317 K CA 1.570 57.901 56.287 0.073 0.000 0.929 317 K CB 0.235 32.770 32.500 0.058 0.000 0.713 317 K HN 0.544 nan 8.250 nan 0.000 0.439 318 D N -0.662 119.797 120.400 0.098 0.000 2.434 318 D HA 0.082 4.726 4.640 0.007 0.000 0.232 318 D C -1.028 175.406 176.300 0.224 0.000 1.166 318 D CA 0.304 54.371 54.000 0.112 0.000 0.830 318 D CB 0.077 40.933 40.800 0.092 0.000 0.960 318 D HN 0.009 nan 8.370 nan 0.000 0.497 319 F N 0.212 120.101 119.950 -0.101 0.000 2.689 319 F HA 0.266 4.795 4.527 0.005 0.000 0.332 319 F C -0.560 175.038 175.800 -0.338 0.000 1.209 319 F CA -0.757 57.107 58.000 -0.228 0.000 1.028 319 F CB 1.787 40.659 39.000 -0.213 0.000 1.291 319 F HN -0.413 nan 8.300 nan 0.000 0.500 320 S N 3.788 119.098 115.700 -0.649 0.000 2.532 320 S HA 0.738 5.213 4.470 0.007 0.000 0.301 320 S C -1.656 172.541 174.600 -0.673 0.000 1.083 320 S CA -0.319 57.598 58.200 -0.472 0.000 1.025 320 S CB 0.926 63.953 63.200 -0.288 0.000 1.056 320 S HN 0.406 nan 8.310 nan 0.000 0.494 321 Y N 2.948 123.178 120.300 -0.117 0.000 2.350 321 Y HA 0.406 4.961 4.550 0.009 0.000 0.338 321 Y C 0.453 176.519 175.900 0.276 0.000 0.961 321 Y CA -1.181 56.964 58.100 0.074 0.000 1.100 321 Y CB 1.107 39.747 38.460 0.300 0.000 1.179 321 Y HN 0.716 nan 8.280 nan 0.000 0.454 322 N N 0.681 119.565 118.700 0.307 0.000 2.530 322 N HA 0.406 5.150 4.740 0.007 0.000 0.283 322 N C 0.662 176.167 175.510 -0.007 0.000 1.238 322 N CA -0.942 52.201 53.050 0.155 0.000 0.971 322 N CB 0.756 39.236 38.487 -0.011 0.000 1.195 322 N HN 0.478 nan 8.380 nan 0.000 0.583 323 R N -0.650 119.482 120.500 -0.614 0.000 2.117 323 R HA -0.120 4.225 4.340 0.007 0.000 0.243 323 R C 1.167 177.389 176.300 -0.132 0.000 1.143 323 R CA 1.476 57.163 56.100 -0.688 0.000 0.968 323 R CB -0.203 29.672 30.300 -0.710 0.000 0.863 323 R HN 0.629 nan 8.270 nan 0.000 0.444 324 E N 0.397 120.575 120.200 -0.037 0.000 2.150 324 E HA -0.143 4.212 4.350 0.007 0.000 0.193 324 E C 1.470 178.180 176.600 0.184 0.000 0.985 324 E CA 0.952 57.391 56.400 0.064 0.000 0.814 324 E CB -0.080 29.650 29.700 0.050 0.000 0.752 324 E HN 0.334 nan 8.360 nan 0.000 0.466 325 D N 0.036 120.595 120.400 0.264 0.000 2.144 325 D HA -0.120 4.525 4.640 0.007 0.000 0.200 325 D C 1.779 178.274 176.300 0.326 0.000 0.978 325 D CA 0.620 54.856 54.000 0.394 0.000 0.833 325 D CB -0.344 40.693 40.800 0.395 0.000 0.961 325 D HN 0.130 nan 8.370 nan 0.000 0.470 326 F N 1.650 121.638 119.950 0.063 0.000 2.102 326 F HA -0.108 4.423 4.527 0.006 0.000 0.298 326 F C 2.517 178.300 175.800 -0.028 0.000 1.105 326 F CA 0.900 58.855 58.000 -0.074 0.000 1.239 326 F CB -0.819 38.245 39.000 0.106 0.000 0.991 326 F HN -0.085 nan 8.300 nan 0.000 0.474 327 A N -0.131 122.826 122.820 0.229 0.000 1.908 327 A HA -0.234 4.090 4.320 0.007 0.000 0.218 327 A C 2.218 179.879 177.584 0.129 0.000 1.181 327 A CA 1.871 53.999 52.037 0.152 0.000 0.627 327 A CB -0.681 18.386 19.000 0.112 0.000 0.818 327 A HN 0.354 nan 8.150 nan 0.000 0.445 328 K N -0.489 120.006 120.400 0.160 0.000 2.211 328 K HA 0.050 4.375 4.320 0.007 0.000 0.203 328 K C 1.841 178.521 176.600 0.133 0.000 1.050 328 K CA 0.846 57.224 56.287 0.150 0.000 0.945 328 K CB -0.197 32.434 32.500 0.217 0.000 0.732 328 K HN 0.441 nan 8.250 nan 0.000 0.451 329 A N 0.166 123.067 122.820 0.135 0.000 2.238 329 A HA 0.182 4.506 4.320 0.007 0.000 0.208 329 A C 1.355 179.039 177.584 0.168 0.000 1.177 329 A CA 0.928 53.007 52.037 0.070 0.000 0.804 329 A CB -0.136 18.563 19.000 -0.501 0.000 0.823 329 A HN 0.406 nan 8.150 nan 0.000 0.482 330 G N -2.183 106.707 108.800 0.151 0.000 2.192 330 G HA2 -0.115 3.849 3.960 0.007 0.000 0.193 330 G HA3 -0.115 3.849 3.960 0.007 0.000 0.193 330 G C -0.181 174.832 174.900 0.188 0.000 0.999 330 G CA -0.062 45.148 45.100 0.183 0.000 0.659 330 G HN 0.276 nan 8.290 nan 0.000 0.503 331 L N 1.850 123.191 121.223 0.197 0.000 2.350 331 L HA 0.547 4.891 4.340 0.007 0.000 0.275 331 L C 1.043 178.047 176.870 0.223 0.000 1.099 331 L CA -0.504 54.497 54.840 0.269 0.000 0.808 331 L CB 1.255 43.526 42.059 0.354 0.000 1.149 331 L HN 0.516 nan 8.230 nan 0.000 0.442 332 Q N 1.596 121.534 119.800 0.231 0.000 2.260 332 Q HA 0.324 4.668 4.340 0.007 0.000 0.242 332 Q C 0.840 176.953 176.000 0.188 0.000 0.932 332 Q CA -0.572 55.333 55.803 0.170 0.000 0.891 332 Q CB 1.298 30.114 28.738 0.130 0.000 1.222 332 Q HN 0.507 nan 8.270 nan 0.000 0.453 333 V N -1.292 118.697 119.914 0.124 0.000 2.759 333 V HA -0.184 3.940 4.120 0.007 0.000 0.256 333 V C 1.177 177.338 176.094 0.113 0.000 1.080 333 V CA 1.577 63.934 62.300 0.095 0.000 1.101 333 V CB -0.720 31.133 31.823 0.050 0.000 0.698 333 V HN 0.794 nan 8.190 nan 0.000 0.477 334 E N -0.012 120.268 120.200 0.134 0.000 2.338 334 E HA -0.004 4.351 4.350 0.007 0.000 0.197 334 E C 1.585 178.326 176.600 0.234 0.000 1.007 334 E CA 1.233 57.717 56.400 0.140 0.000 0.849 334 E CB -0.226 29.538 29.700 0.107 0.000 0.774 334 E HN 0.734 nan 8.360 nan 0.000 0.506 335 F N -0.229 119.768 119.950 0.079 0.000 2.453 335 F HA 0.247 4.778 4.527 0.008 0.000 0.284 335 F C 1.535 177.422 175.800 0.146 0.000 1.065 335 F CA 0.031 58.093 58.000 0.104 0.000 1.411 335 F CB -0.164 38.907 39.000 0.117 0.000 1.131 335 F HN -0.102 nan 8.300 nan 0.000 0.582 336 I N 0.748 121.381 120.570 0.104 0.000 2.127 336 I HA -0.379 3.795 4.170 0.007 0.000 0.241 336 I C 2.084 178.216 176.117 0.024 0.000 1.075 336 I CA 1.519 62.825 61.300 0.009 0.000 1.334 336 I CB -0.661 37.364 38.000 0.041 0.000 1.040 336 I HN 0.142 nan 8.210 nan 0.000 0.405 337 N N 0.700 119.419 118.700 0.032 0.000 2.043 337 N HA -0.133 4.611 4.740 0.007 0.000 0.193 337 N C -0.681 174.878 175.510 0.082 0.000 1.037 337 N CA 1.581 54.652 53.050 0.035 0.000 0.851 337 N CB -1.789 36.712 38.487 0.024 0.000 1.027 337 N HN 0.254 nan 8.380 nan 0.000 0.422 338 P HA -0.027 nan 4.420 nan 0.000 0.219 338 P C 1.491 178.842 177.300 0.086 0.000 1.146 338 P CA 0.776 63.934 63.100 0.096 0.000 0.808 338 P CB 0.039 31.811 31.700 0.120 0.000 0.779 339 I N -2.219 118.356 120.570 0.007 0.000 2.179 339 I HA -0.243 3.931 4.170 0.007 0.000 0.242 339 I C 2.006 178.106 176.117 -0.028 0.000 1.088 339 I CA 1.544 62.813 61.300 -0.052 0.000 1.357 339 I CB -0.588 37.275 38.000 -0.229 0.000 1.051 339 I HN -0.146 nan 8.210 nan 0.000 0.409 340 F N 0.873 120.739 119.950 -0.139 0.000 2.259 340 F HA -0.170 4.361 4.527 0.006 0.000 0.298 340 F C 2.536 178.254 175.800 -0.136 0.000 1.088 340 F CA 1.355 59.275 58.000 -0.133 0.000 1.358 340 F CB -0.389 38.539 39.000 -0.119 0.000 1.040 340 F HN 0.054 nan 8.300 nan 0.000 0.505 341 E N 0.384 120.643 120.200 0.099 0.000 2.051 341 E HA -0.264 4.090 4.350 0.007 0.000 0.192 341 E C 2.064 178.658 176.600 -0.010 0.000 0.991 341 E CA 1.433 57.854 56.400 0.035 0.000 0.799 341 E CB -0.832 28.907 29.700 0.065 0.000 0.748 341 E HN 0.343 nan 8.360 nan 0.000 0.449 342 F N 0.683 120.572 119.950 -0.102 0.000 2.134 342 F HA -0.141 4.390 4.527 0.007 0.000 0.299 342 F C 2.187 177.870 175.800 -0.195 0.000 1.097 342 F CA 1.830 59.763 58.000 -0.112 0.000 1.264 342 F CB -0.527 38.430 39.000 -0.071 0.000 1.001 342 F HN -0.009 nan 8.300 nan 0.000 0.479 343 S N 0.681 116.152 115.700 -0.382 0.000 2.355 343 S HA -0.172 4.303 4.470 0.007 0.000 0.222 343 S C 2.099 176.113 174.600 -0.977 0.000 1.031 343 S CA 1.058 58.851 58.200 -0.678 0.000 0.993 343 S CB -0.494 62.311 63.200 -0.657 0.000 0.859 343 S HN 0.400 nan 8.310 nan 0.000 0.453 344 R N 1.322 121.265 120.500 -0.929 0.000 2.112 344 R HA -0.200 4.144 4.340 0.007 0.000 0.242 344 R C 2.346 178.434 176.300 -0.354 0.000 1.137 344 R CA 1.749 57.480 56.100 -0.615 0.000 0.944 344 R CB -0.579 29.586 30.300 -0.225 0.000 0.857 344 R HN 0.416 nan 8.270 nan 0.000 0.435 345 A N 0.305 122.938 122.820 -0.311 0.000 1.930 345 A HA -0.173 4.152 4.320 0.007 0.000 0.217 345 A C 2.051 179.470 177.584 -0.276 0.000 1.175 345 A CA 1.434 53.334 52.037 -0.229 0.000 0.627 345 A CB -0.390 18.506 19.000 -0.172 0.000 0.815 345 A HN 0.431 nan 8.150 nan 0.000 0.443 346 M N 0.578 119.915 119.600 -0.437 0.000 2.175 346 M HA -0.093 4.391 4.480 0.007 0.000 0.264 346 M C 1.794 177.975 176.300 -0.199 0.000 1.063 346 M CA 1.808 56.875 55.300 -0.389 0.000 1.119 346 M CB -0.679 31.577 32.600 -0.574 0.000 1.377 346 M HN 0.595 nan 8.290 nan 0.000 0.415 347 N N 0.133 118.724 118.700 -0.181 0.000 2.149 347 N HA -0.216 4.528 4.740 0.007 0.000 0.188 347 N C 1.410 176.918 175.510 -0.002 0.000 1.019 347 N CA 1.662 54.703 53.050 -0.016 0.000 0.857 347 N CB -0.124 38.418 38.487 0.093 0.000 0.997 347 N HN 0.578 nan 8.380 nan 0.000 0.426 348 E N 0.382 120.554 120.200 -0.046 0.000 2.209 348 E HA -0.135 4.219 4.350 0.007 0.000 0.196 348 E C 1.947 178.523 176.600 -0.039 0.000 0.993 348 E CA 0.662 57.043 56.400 -0.032 0.000 0.819 348 E CB 0.001 29.671 29.700 -0.050 0.000 0.745 348 E HN 0.464 nan 8.360 nan 0.000 0.477 349 L N 0.397 121.579 121.223 -0.069 0.000 2.395 349 L HA -0.060 4.284 4.340 0.007 0.000 0.218 349 L C 0.295 177.150 176.870 -0.025 0.000 1.130 349 L CA 0.134 54.925 54.840 -0.081 0.000 0.826 349 L CB -0.000 41.980 42.059 -0.131 0.000 0.941 349 L HN 0.088 nan 8.230 nan 0.000 0.451 350 Q N 0.844 120.657 119.800 0.021 0.000 2.447 350 Q HA -0.201 4.143 4.340 0.007 0.000 0.348 350 Q C -0.654 175.430 176.000 0.140 0.000 1.421 350 Q CA 0.570 56.432 55.803 0.098 0.000 0.978 350 Q CB -1.550 27.255 28.738 0.112 0.000 1.191 350 Q HN 0.194 nan 8.270 nan 0.000 0.371 351 L N 1.694 122.953 121.223 0.060 0.000 2.397 351 L HA 0.173 4.517 4.340 0.007 0.000 0.271 351 L C 1.198 178.194 176.870 0.210 0.000 1.148 351 L CA 0.252 55.090 54.840 -0.004 0.000 0.825 351 L CB 0.594 42.282 42.059 -0.618 0.000 1.117 351 L HN 0.411 nan 8.230 nan 0.000 0.456 352 N N 0.563 119.405 118.700 0.237 0.000 2.495 352 N HA 0.133 4.877 4.740 0.007 0.000 0.294 352 N C 0.364 176.028 175.510 0.256 0.000 1.276 352 N CA -0.472 52.713 53.050 0.224 0.000 0.973 352 N CB 0.175 38.730 38.487 0.114 0.000 1.143 352 N HN 0.434 nan 8.380 nan 0.000 0.589 353 D N -0.535 119.960 120.400 0.158 0.000 2.123 353 D HA -0.132 4.512 4.640 0.007 0.000 0.196 353 D C 1.679 178.022 176.300 0.071 0.000 0.992 353 D CA 2.024 56.095 54.000 0.119 0.000 0.833 353 D CB -0.648 40.177 40.800 0.043 0.000 0.954 353 D HN 0.682 nan 8.370 nan 0.000 0.455 354 A N 0.951 123.745 122.820 -0.043 0.000 1.898 354 A HA -0.194 4.130 4.320 0.007 0.000 0.216 354 A C 2.116 179.591 177.584 -0.182 0.000 1.181 354 A CA 1.509 53.410 52.037 -0.227 0.000 0.620 354 A CB -0.486 18.095 19.000 -0.700 0.000 0.819 354 A HN 0.179 nan 8.150 nan 0.000 0.442 355 E N -1.225 118.916 120.200 -0.098 0.000 2.072 355 E HA -0.097 4.257 4.350 0.007 0.000 0.190 355 E C 1.630 178.210 176.600 -0.033 0.000 0.982 355 E CA 1.075 57.455 56.400 -0.033 0.000 0.803 355 E CB -0.265 29.451 29.700 0.026 0.000 0.755 355 E HN 0.631 nan 8.360 nan 0.000 0.453 356 F N 1.080 121.043 119.950 0.021 0.000 2.102 356 F HA -0.206 4.325 4.527 0.008 0.000 0.298 356 F C 2.407 178.204 175.800 -0.005 0.000 1.105 356 F CA 1.264 59.268 58.000 0.007 0.000 1.239 356 F CB -0.774 38.214 39.000 -0.020 0.000 0.991 356 F HN 0.015 nan 8.300 nan 0.000 0.474 357 A N 0.102 123.023 122.820 0.169 0.000 1.917 357 A HA -0.193 4.132 4.320 0.007 0.000 0.219 357 A C 2.254 179.963 177.584 0.209 0.000 1.182 357 A CA 1.868 53.990 52.037 0.142 0.000 0.633 357 A CB -1.181 17.909 19.000 0.148 0.000 0.819 357 A HN 0.412 nan 8.150 nan 0.000 0.448 358 L N -0.917 120.396 121.223 0.150 0.000 2.109 358 L HA -0.085 4.260 4.340 0.007 0.000 0.207 358 L C 2.536 179.494 176.870 0.148 0.000 1.086 358 L CA 0.624 55.562 54.840 0.164 0.000 0.760 358 L CB -0.408 41.750 42.059 0.165 0.000 0.910 358 L HN 0.360 nan 8.230 nan 0.000 0.437 359 L N -0.324 120.973 121.223 0.124 0.000 2.083 359 L HA -0.237 4.107 4.340 0.007 0.000 0.209 359 L C 2.488 179.431 176.870 0.121 0.000 1.083 359 L CA 1.463 56.370 54.840 0.111 0.000 0.752 359 L CB -0.270 41.829 42.059 0.066 0.000 0.899 359 L HN 0.261 nan 8.230 nan 0.000 0.433 360 I N -0.413 120.241 120.570 0.140 0.000 2.179 360 I HA -0.280 3.894 4.170 0.007 0.000 0.242 360 I C 2.792 178.953 176.117 0.072 0.000 1.088 360 I CA 1.192 62.567 61.300 0.126 0.000 1.357 360 I CB -0.433 37.651 38.000 0.141 0.000 1.051 360 I HN 0.191 nan 8.210 nan 0.000 0.409 361 A N 1.124 123.973 122.820 0.050 0.000 1.883 361 A HA -0.204 4.120 4.320 0.007 0.000 0.217 361 A C 2.294 179.849 177.584 -0.050 0.000 1.186 361 A CA 1.676 53.605 52.037 -0.180 0.000 0.624 361 A CB -0.951 17.740 19.000 -0.514 0.000 0.822 361 A HN 0.383 nan 8.150 nan 0.000 0.444 362 I N -0.626 119.993 120.570 0.081 0.000 2.208 362 I HA -0.257 3.917 4.170 0.007 0.000 0.245 362 I C 2.843 179.038 176.117 0.131 0.000 1.097 362 I CA 1.620 63.030 61.300 0.184 0.000 1.363 362 I CB -0.276 37.841 38.000 0.194 0.000 1.051 362 I HN 0.412 nan 8.210 nan 0.000 0.413 363 S N 0.848 116.593 115.700 0.076 0.000 2.368 363 S HA -0.147 4.327 4.470 0.007 0.000 0.225 363 S C 2.050 176.656 174.600 0.012 0.000 1.030 363 S CA 1.329 59.560 58.200 0.051 0.000 0.999 363 S CB -0.312 62.917 63.200 0.049 0.000 0.844 363 S HN 0.331 nan 8.310 nan 0.000 0.459 364 I N 0.017 120.543 120.570 -0.072 0.000 2.252 364 I HA -0.087 4.087 4.170 0.007 0.000 0.245 364 I C 0.408 176.412 176.117 -0.189 0.000 1.102 364 I CA 0.890 62.073 61.300 -0.196 0.000 1.385 364 I CB -0.243 37.499 38.000 -0.430 0.000 1.064 364 I HN 0.226 nan 8.210 nan 0.000 0.414 365 F N 1.585 121.569 119.950 0.057 0.000 2.733 365 F HA 0.148 4.679 4.527 0.007 0.000 0.344 365 F C 0.643 176.475 175.800 0.053 0.000 1.179 365 F CA -0.234 57.811 58.000 0.074 0.000 1.316 365 F CB -0.690 38.370 39.000 0.099 0.000 1.577 365 F HN -0.172 nan 8.300 nan 0.000 0.591 366 S N 0.695 116.493 115.700 0.164 0.000 2.404 366 S HA 0.417 4.891 4.470 0.007 0.000 0.309 366 S C 1.299 175.954 174.600 0.091 0.000 1.076 366 S CA -0.408 57.859 58.200 0.112 0.000 1.095 366 S CB 1.425 64.671 63.200 0.077 0.000 0.972 366 S HN 0.520 nan 8.310 nan 0.000 0.484 367 A N 2.618 125.483 122.820 0.075 0.000 2.125 367 A HA -0.135 4.189 4.320 0.007 0.000 0.219 367 A C 1.684 179.294 177.584 0.042 0.000 1.156 367 A CA 1.438 53.506 52.037 0.051 0.000 0.671 367 A CB -0.290 18.726 19.000 0.027 0.000 0.794 367 A HN 0.812 nan 8.150 nan 0.000 0.459 368 D N -1.102 119.325 120.400 0.044 0.000 2.340 368 D HA 0.011 4.655 4.640 0.007 0.000 0.217 368 D C 0.308 176.628 176.300 0.033 0.000 1.081 368 D CA -0.313 53.708 54.000 0.035 0.000 0.842 368 D CB -0.206 40.614 40.800 0.034 0.000 0.934 368 D HN 0.049 nan 8.370 nan 0.000 0.511 369 R N 1.491 122.014 120.500 0.038 0.000 2.734 369 R HA 0.250 4.595 4.340 0.007 0.000 0.266 369 R C -2.179 174.140 176.300 0.031 0.000 1.044 369 R CA -1.816 54.306 56.100 0.036 0.000 1.128 369 R CB -1.092 29.233 30.300 0.042 0.000 1.010 369 R HN 0.095 nan 8.270 nan 0.000 0.461 370 P HA -0.020 nan 4.420 nan 0.000 0.264 370 P C -0.185 177.129 177.300 0.025 0.000 1.183 370 P CA 0.432 63.547 63.100 0.026 0.000 0.763 370 P CB 0.323 32.040 31.700 0.029 0.000 0.807 371 N N -0.921 117.791 118.700 0.019 0.000 2.850 371 N HA -0.118 4.626 4.740 0.007 0.000 0.249 371 N C -0.683 174.834 175.510 0.012 0.000 1.060 371 N CA 0.457 53.516 53.050 0.015 0.000 0.825 371 N CB -1.702 36.795 38.487 0.016 0.000 1.132 371 N HN 0.169 nan 8.380 nan 0.000 0.564 372 V N 1.660 121.583 119.914 0.015 0.000 2.470 372 V HA 0.018 4.142 4.120 0.007 0.000 0.276 372 V C 1.691 177.790 176.094 0.008 0.000 1.040 372 V CA 0.451 62.759 62.300 0.013 0.000 1.008 372 V CB 1.768 33.605 31.823 0.024 0.000 0.990 372 V HN 0.289 nan 8.190 nan 0.000 0.477 373 Q N 3.248 123.048 119.800 0.001 0.000 2.013 373 Q HA -0.057 4.287 4.340 0.007 0.000 0.195 373 Q C 0.888 176.886 176.000 -0.002 0.000 0.974 373 Q CA 0.880 56.682 55.803 -0.002 0.000 0.826 373 Q CB 0.167 28.900 28.738 -0.008 0.000 0.895 373 Q HN 0.796 nan 8.270 nan 0.000 0.448 374 D N 0.633 121.030 120.400 -0.005 0.000 2.619 374 D HA 0.034 4.679 4.640 0.007 0.000 0.224 374 D C 0.419 176.720 176.300 0.000 0.000 1.133 374 D CA 0.124 54.120 54.000 -0.006 0.000 1.017 374 D CB 0.423 41.215 40.800 -0.014 0.000 1.077 374 D HN 0.317 nan 8.370 nan 0.000 0.503 375 Q N 0.646 120.449 119.800 0.004 0.000 2.124 375 Q HA -0.163 4.181 4.340 0.007 0.000 0.202 375 Q C 1.819 177.816 176.000 -0.004 0.000 0.977 375 Q CA 0.778 56.586 55.803 0.008 0.000 0.850 375 Q CB 0.213 28.958 28.738 0.012 0.000 0.901 375 Q HN 0.393 nan 8.270 nan 0.000 0.429 376 L N 0.917 122.136 121.223 -0.007 0.000 1.989 376 L HA -0.282 4.063 4.340 0.007 0.000 0.211 376 L C 2.429 179.278 176.870 -0.035 0.000 1.071 376 L CA 2.080 56.912 54.840 -0.014 0.000 0.749 376 L CB -0.455 41.600 42.059 -0.006 0.000 0.890 376 L HN 0.151 nan 8.230 nan 0.000 0.431 377 Q N -0.987 118.794 119.800 -0.031 0.000 2.079 377 Q HA -0.123 4.221 4.340 0.007 0.000 0.200 377 Q C 2.049 178.009 176.000 -0.066 0.000 0.974 377 Q CA 2.226 58.000 55.803 -0.048 0.000 0.840 377 Q CB -0.481 28.235 28.738 -0.037 0.000 0.898 377 Q HN 0.418 nan 8.270 nan 0.000 0.430 378 V N 0.925 120.827 119.914 -0.019 0.000 2.332 378 V HA -0.261 3.863 4.120 0.007 0.000 0.248 378 V C 2.305 178.378 176.094 -0.035 0.000 1.055 378 V CA 2.244 64.567 62.300 0.038 0.000 1.038 378 V CB -0.696 31.193 31.823 0.111 0.000 0.651 378 V HN 0.554 nan 8.190 nan 0.000 0.450 379 E N 0.324 120.466 120.200 -0.097 0.000 2.072 379 E HA -0.247 4.107 4.350 0.007 0.000 0.191 379 E C 2.484 178.792 176.600 -0.486 0.000 0.985 379 E CA 1.160 57.405 56.400 -0.260 0.000 0.801 379 E CB -0.198 29.380 29.700 -0.204 0.000 0.750 379 E HN 0.428 nan 8.360 nan 0.000 0.452 380 R N 0.362 120.700 120.500 -0.270 0.000 2.091 380 R HA -0.157 4.187 4.340 0.007 0.000 0.238 380 R C 2.413 178.608 176.300 -0.175 0.000 1.136 380 R CA 1.402 57.400 56.100 -0.171 0.000 0.959 380 R CB -0.259 29.992 30.300 -0.081 0.000 0.856 380 R HN 0.295 nan 8.270 nan 0.000 0.437 381 L N 0.261 121.341 121.223 -0.238 0.000 2.056 381 L HA -0.181 4.163 4.340 0.007 0.000 0.207 381 L C 2.845 179.603 176.870 -0.187 0.000 1.078 381 L CA 1.387 56.014 54.840 -0.355 0.000 0.749 381 L CB -0.505 41.105 42.059 -0.749 0.000 0.901 381 L HN 0.343 nan 8.230 nan 0.000 0.433 382 Q N -0.308 119.447 119.800 -0.076 0.000 2.061 382 Q HA -0.259 4.085 4.340 0.007 0.000 0.204 382 Q C 2.140 178.281 176.000 0.236 0.000 0.984 382 Q CA 1.968 57.887 55.803 0.193 0.000 0.846 382 Q CB -0.115 28.701 28.738 0.130 0.000 0.902 382 Q HN 0.625 nan 8.270 nan 0.000 0.421 383 H N -1.037 118.088 119.070 0.091 0.000 2.352 383 H HA -0.128 4.432 4.556 0.007 0.000 0.299 383 H C 2.420 177.763 175.328 0.026 0.000 1.097 383 H CA 1.556 57.645 56.048 0.069 0.000 1.311 383 H CB -0.064 29.720 29.762 0.037 0.000 1.377 383 H HN 0.493 nan 8.280 nan 0.000 0.504 384 T N -0.996 113.578 114.554 0.033 0.000 2.788 384 T HA -0.222 4.132 4.350 0.007 0.000 0.268 384 T C 1.632 176.221 174.700 -0.185 0.000 1.044 384 T CA 1.313 63.324 62.100 -0.149 0.000 1.139 384 T CB -0.603 68.057 68.868 -0.347 0.000 0.867 384 T HN 0.373 nan 8.240 nan 0.000 0.454 385 Y N 0.934 121.293 120.300 0.098 0.000 2.395 385 Y HA 0.213 4.767 4.550 0.007 0.000 0.293 385 Y C 2.795 178.803 175.900 0.181 0.000 1.123 385 Y CA 0.014 58.196 58.100 0.137 0.000 1.227 385 Y CB -0.602 37.961 38.460 0.172 0.000 1.012 385 Y HN 0.064 nan 8.280 nan 0.000 0.552 386 V N 0.259 120.375 119.914 0.336 0.000 2.261 386 V HA -0.283 3.842 4.120 0.007 0.000 0.246 386 V C 2.097 178.365 176.094 0.291 0.000 1.047 386 V CA 2.085 64.597 62.300 0.354 0.000 1.015 386 V CB -0.491 31.540 31.823 0.346 0.000 0.642 386 V HN 0.394 nan 8.190 nan 0.000 0.446 387 E N 0.032 120.341 120.200 0.181 0.000 2.085 387 E HA -0.242 4.112 4.350 0.007 0.000 0.194 387 E C 2.324 178.960 176.600 0.061 0.000 0.994 387 E CA 1.389 57.844 56.400 0.092 0.000 0.801 387 E CB -0.346 29.378 29.700 0.040 0.000 0.743 387 E HN 0.598 nan 8.360 nan 0.000 0.453 388 A N 1.135 124.002 122.820 0.080 0.000 1.883 388 A HA -0.200 4.124 4.320 0.007 0.000 0.217 388 A C 2.166 179.841 177.584 0.151 0.000 1.186 388 A CA 1.236 53.328 52.037 0.090 0.000 0.624 388 A CB -0.618 18.434 19.000 0.087 0.000 0.822 388 A HN 0.236 nan 8.150 nan 0.000 0.444 389 L N -0.693 120.653 121.223 0.205 0.000 2.017 389 L HA -0.196 4.148 4.340 0.007 0.000 0.208 389 L C 2.362 179.330 176.870 0.163 0.000 1.073 389 L CA 2.745 57.743 54.840 0.262 0.000 0.745 389 L CB -0.894 41.390 42.059 0.375 0.000 0.894 389 L HN 0.655 nan 8.230 nan 0.000 0.432 390 H N -1.206 117.682 119.070 -0.304 0.000 2.319 390 H HA -0.194 4.366 4.556 0.007 0.000 0.299 390 H C 2.018 177.125 175.328 -0.369 0.000 1.092 390 H CA 1.121 56.607 56.048 -0.938 0.000 1.302 390 H CB 0.254 29.329 29.762 -1.144 0.000 1.373 390 H HN 0.514 nan 8.280 nan 0.000 0.497 391 A N 0.138 122.869 122.820 -0.147 0.000 1.898 391 A HA -0.207 4.117 4.320 0.007 0.000 0.216 391 A C 2.230 179.807 177.584 -0.011 0.000 1.181 391 A CA 1.375 53.332 52.037 -0.133 0.000 0.620 391 A CB -1.151 17.799 19.000 -0.083 0.000 0.819 391 A HN 0.674 nan 8.150 nan 0.000 0.442 392 Y N 0.644 120.936 120.300 -0.014 0.000 2.145 392 Y HA -0.178 4.376 4.550 0.007 0.000 0.286 392 Y C 2.291 178.241 175.900 0.083 0.000 1.145 392 Y CA 2.045 60.168 58.100 0.039 0.000 1.148 392 Y CB -0.216 38.291 38.460 0.078 0.000 0.981 392 Y HN 0.064 nan 8.280 nan 0.000 0.507 393 V N -0.667 119.411 119.914 0.273 0.000 2.720 393 V HA -0.262 3.862 4.120 0.007 0.000 0.256 393 V C 2.222 178.384 176.094 0.112 0.000 1.082 393 V CA 1.939 64.401 62.300 0.270 0.000 1.101 393 V CB -0.729 31.309 31.823 0.358 0.000 0.693 393 V HN 0.377 nan 8.190 nan 0.000 0.479 394 S N -0.300 115.403 115.700 0.006 0.000 2.453 394 S HA 0.066 4.540 4.470 0.007 0.000 0.231 394 S C 1.753 176.286 174.600 -0.112 0.000 1.005 394 S CA 1.068 59.233 58.200 -0.058 0.000 0.949 394 S CB -0.122 63.005 63.200 -0.122 0.000 0.774 394 S HN 0.567 nan 8.310 nan 0.000 0.510 395 I N 0.029 120.500 120.570 -0.164 0.000 2.494 395 I HA -0.065 4.109 4.170 0.007 0.000 0.250 395 I C 2.360 178.361 176.117 -0.193 0.000 1.112 395 I CA 0.950 62.126 61.300 -0.207 0.000 1.438 395 I CB -0.421 37.403 38.000 -0.293 0.000 1.111 395 I HN 0.377 nan 8.210 nan 0.000 0.431 396 H N 0.572 119.412 119.070 -0.383 0.000 2.428 396 H HA -0.037 4.523 4.556 0.007 0.000 0.296 396 H C 0.296 175.324 175.328 -0.500 0.000 1.062 396 H CA 0.867 56.660 56.048 -0.425 0.000 1.350 396 H CB 0.408 29.934 29.762 -0.393 0.000 1.403 396 H HN 0.280 nan 8.280 nan 0.000 0.533 397 H N -0.162 118.844 119.070 -0.106 0.000 2.380 397 H HA 0.146 4.706 4.556 0.007 0.000 0.231 397 H C -1.978 173.267 175.328 -0.138 0.000 1.415 397 H CA -1.584 54.380 56.048 -0.141 0.000 1.433 397 H CB 1.406 31.086 29.762 -0.136 0.000 1.544 397 H HN 0.494 nan 8.280 nan 0.000 0.503 398 P HA -0.072 nan 4.420 nan 0.000 0.229 398 P C 0.774 177.850 177.300 -0.373 0.000 1.160 398 P CA 0.967 63.881 63.100 -0.311 0.000 0.777 398 P CB 0.468 31.895 31.700 -0.455 0.000 0.814 399 H N -1.337 117.759 119.070 0.044 0.000 2.542 399 H HA 0.263 4.823 4.556 0.007 0.000 0.283 399 H C -0.208 175.142 175.328 0.037 0.000 1.059 399 H CA -0.069 56.000 56.048 0.034 0.000 1.162 399 H CB 0.454 30.232 29.762 0.026 0.000 1.539 399 H HN 0.125 nan 8.280 nan 0.000 0.543 400 D N 0.652 121.114 120.400 0.103 0.000 2.400 400 D HA 0.160 4.805 4.640 0.007 0.000 0.272 400 D C 0.885 177.216 176.300 0.052 0.000 1.220 400 D CA -0.386 53.651 54.000 0.061 0.000 0.897 400 D CB 0.456 41.263 40.800 0.012 0.000 1.134 400 D HN 0.015 nan 8.370 nan 0.000 0.507 401 R N 1.224 121.764 120.500 0.068 0.000 2.328 401 R HA 0.087 4.431 4.340 0.007 0.000 0.207 401 R C 1.788 178.141 176.300 0.088 0.000 1.056 401 R CA 0.627 56.785 56.100 0.097 0.000 1.016 401 R CB 0.322 30.679 30.300 0.095 0.000 0.872 401 R HN 0.387 nan 8.270 nan 0.000 0.471 402 L N -0.466 120.778 121.223 0.034 0.000 2.341 402 L HA -0.041 4.304 4.340 0.007 0.000 0.214 402 L C 1.899 178.752 176.870 -0.028 0.000 1.115 402 L CA 0.319 55.158 54.840 -0.001 0.000 0.820 402 L CB -0.063 41.982 42.059 -0.024 0.000 0.944 402 L HN 0.227 nan 8.230 nan 0.000 0.452 403 M N -0.985 118.585 119.600 -0.050 0.000 2.159 403 M HA -0.238 4.246 4.480 0.007 0.000 0.263 403 M C 2.276 178.583 176.300 0.011 0.000 1.063 403 M CA 1.750 56.975 55.300 -0.124 0.000 1.110 403 M CB -1.046 31.331 32.600 -0.372 0.000 1.374 403 M HN 0.211 nan 8.290 nan 0.000 0.411 404 F N 2.769 122.697 119.950 -0.038 0.000 2.046 404 F HA -0.112 4.419 4.527 0.007 0.000 0.297 404 F C -0.712 175.054 175.800 -0.056 0.000 1.123 404 F CA 1.537 59.527 58.000 -0.016 0.000 1.199 404 F CB -2.134 36.860 39.000 -0.010 0.000 0.972 404 F HN 0.086 nan 8.300 nan 0.000 0.474 405 P HA -0.164 nan 4.420 nan 0.000 0.218 405 P C 1.384 178.526 177.300 -0.262 0.000 1.149 405 P CA 1.747 64.580 63.100 -0.446 0.000 0.817 405 P CB -0.305 31.250 31.700 -0.242 0.000 0.785 406 R N -0.883 119.518 120.500 -0.166 0.000 2.096 406 R HA -0.002 4.342 4.340 0.007 0.000 0.235 406 R C 2.650 178.875 176.300 -0.125 0.000 1.127 406 R CA 1.433 57.457 56.100 -0.125 0.000 0.968 406 R CB -0.664 29.570 30.300 -0.109 0.000 0.861 406 R HN 0.231 nan 8.270 nan 0.000 0.440 407 M N 0.320 119.840 119.600 -0.132 0.000 2.067 407 M HA -0.174 4.310 4.480 0.007 0.000 0.260 407 M C 2.257 178.494 176.300 -0.105 0.000 1.069 407 M CA 1.668 56.905 55.300 -0.105 0.000 1.117 407 M CB -0.313 32.258 32.600 -0.049 0.000 1.334 407 M HN 0.147 nan 8.290 nan 0.000 0.407 408 L N -0.238 120.868 121.223 -0.195 0.000 2.081 408 L HA -0.257 4.088 4.340 0.007 0.000 0.212 408 L C 2.589 179.395 176.870 -0.106 0.000 1.080 408 L CA 0.979 55.710 54.840 -0.182 0.000 0.754 408 L CB -0.549 41.295 42.059 -0.357 0.000 0.893 408 L HN 0.419 nan 8.230 nan 0.000 0.433 409 M N -0.739 118.794 119.600 -0.112 0.000 2.358 409 M HA -0.145 4.339 4.480 0.007 0.000 0.264 409 M C 2.036 178.336 176.300 -0.001 0.000 1.064 409 M CA 1.341 56.606 55.300 -0.058 0.000 1.093 409 M CB -0.872 31.690 32.600 -0.063 0.000 1.401 409 M HN 0.108 nan 8.290 nan 0.000 0.440 410 K N 0.021 120.432 120.400 0.018 0.000 2.283 410 K HA -0.014 4.310 4.320 0.007 0.000 0.202 410 K C 1.841 178.533 176.600 0.153 0.000 1.048 410 K CA 0.703 57.066 56.287 0.127 0.000 0.948 410 K CB -0.321 32.249 32.500 0.116 0.000 0.742 410 K HN 0.253 nan 8.250 nan 0.000 0.458 411 L N 0.546 121.813 121.223 0.074 0.000 2.191 411 L HA -0.124 4.220 4.340 0.007 0.000 0.212 411 L C 2.258 179.143 176.870 0.025 0.000 1.103 411 L CA 1.097 55.968 54.840 0.051 0.000 0.769 411 L CB -1.061 41.022 42.059 0.040 0.000 0.908 411 L HN -0.142 nan 8.230 nan 0.000 0.438 412 V N -1.356 118.572 119.914 0.023 0.000 2.270 412 V HA -0.221 3.904 4.120 0.007 0.000 0.245 412 V C 2.439 178.537 176.094 0.007 0.000 1.043 412 V CA 1.699 64.005 62.300 0.011 0.000 1.014 412 V CB -0.717 31.110 31.823 0.006 0.000 0.645 412 V HN 0.398 nan 8.190 nan 0.000 0.447 413 S N 0.135 115.857 115.700 0.036 0.000 2.383 413 S HA -0.140 4.334 4.470 0.007 0.000 0.229 413 S C 1.946 176.477 174.600 -0.116 0.000 1.030 413 S CA 1.453 59.670 58.200 0.028 0.000 1.002 413 S CB -0.429 62.879 63.200 0.180 0.000 0.829 413 S HN 0.436 nan 8.310 nan 0.000 0.467 414 L N 0.938 122.063 121.223 -0.164 0.000 2.079 414 L HA -0.135 4.209 4.340 0.007 0.000 0.210 414 L C 2.760 179.539 176.870 -0.152 0.000 1.081 414 L CA 1.020 55.689 54.840 -0.285 0.000 0.752 414 L CB -0.332 41.624 42.059 -0.172 0.000 0.896 414 L HN 0.177 nan 8.230 nan 0.000 0.433 415 R N -0.553 119.903 120.500 -0.073 0.000 2.096 415 R HA -0.105 4.239 4.340 0.007 0.000 0.235 415 R C 2.207 178.481 176.300 -0.043 0.000 1.127 415 R CA 1.632 57.706 56.100 -0.043 0.000 0.968 415 R CB -1.276 29.013 30.300 -0.018 0.000 0.861 415 R HN 0.328 nan 8.270 nan 0.000 0.440 416 T N 1.834 116.362 114.554 -0.043 0.000 2.821 416 T HA 0.002 4.356 4.350 0.007 0.000 0.267 416 T C 1.971 176.657 174.700 -0.023 0.000 1.046 416 T CA 0.621 62.705 62.100 -0.027 0.000 1.139 416 T CB -0.093 68.768 68.868 -0.012 0.000 0.871 416 T HN 0.112 nan 8.240 nan 0.000 0.454 417 L N 0.719 121.905 121.223 -0.061 0.000 2.083 417 L HA -0.120 4.225 4.340 0.007 0.000 0.209 417 L C 2.843 179.734 176.870 0.034 0.000 1.083 417 L CA 0.970 55.805 54.840 -0.008 0.000 0.752 417 L CB -0.478 41.492 42.059 -0.150 0.000 0.899 417 L HN 0.294 nan 8.230 nan 0.000 0.433 418 S N -0.931 114.747 115.700 -0.036 0.000 2.359 418 S HA -0.250 4.224 4.470 0.007 0.000 0.224 418 S C 2.297 176.882 174.600 -0.025 0.000 1.035 418 S CA 1.911 60.090 58.200 -0.035 0.000 1.018 418 S CB -0.185 62.992 63.200 -0.040 0.000 0.876 418 S HN 0.526 nan 8.310 nan 0.000 0.448 419 S N 0.159 115.840 115.700 -0.032 0.000 2.368 419 S HA -0.078 4.397 4.470 0.007 0.000 0.225 419 S C 1.848 176.398 174.600 -0.082 0.000 1.030 419 S CA 1.603 59.773 58.200 -0.050 0.000 0.999 419 S CB -0.559 62.619 63.200 -0.036 0.000 0.844 419 S HN 0.380 nan 8.310 nan 0.000 0.459 420 V N 2.310 122.192 119.914 -0.054 0.000 2.407 420 V HA -0.147 3.977 4.120 0.007 0.000 0.248 420 V C 2.537 178.430 176.094 -0.336 0.000 1.055 420 V CA 2.073 64.330 62.300 -0.072 0.000 1.049 420 V CB -1.033 30.849 31.823 0.100 0.000 0.662 420 V HN 0.709 nan 8.190 nan 0.000 0.455 421 H N 0.736 119.463 119.070 -0.573 0.000 2.387 421 H HA -0.135 4.425 4.556 0.007 0.000 0.299 421 H C 2.338 177.294 175.328 -0.620 0.000 1.090 421 H CA 1.913 57.349 56.048 -1.019 0.000 1.332 421 H CB 0.143 29.474 29.762 -0.719 0.000 1.386 421 H HN 0.495 nan 8.280 nan 0.000 0.516 422 S N 0.800 116.242 115.700 -0.431 0.000 2.370 422 S HA -0.150 4.324 4.470 0.007 0.000 0.226 422 S C 1.909 176.351 174.600 -0.264 0.000 1.033 422 S CA 1.460 59.463 58.200 -0.330 0.000 1.011 422 S CB -0.209 62.900 63.200 -0.151 0.000 0.852 422 S HN 0.565 nan 8.310 nan 0.000 0.457 423 E N 0.916 120.979 120.200 -0.229 0.000 2.110 423 E HA -0.215 4.140 4.350 0.007 0.000 0.193 423 E C 2.223 178.753 176.600 -0.118 0.000 0.988 423 E CA 1.074 57.404 56.400 -0.117 0.000 0.804 423 E CB -0.161 29.484 29.700 -0.091 0.000 0.745 423 E HN 0.412 nan 8.360 nan 0.000 0.458 424 Q N 0.849 120.452 119.800 -0.328 0.000 2.050 424 Q HA -0.142 4.202 4.340 0.007 0.000 0.202 424 Q C 2.063 177.926 176.000 -0.227 0.000 0.980 424 Q CA 1.484 57.103 55.803 -0.307 0.000 0.840 424 Q CB -0.228 28.145 28.738 -0.608 0.000 0.898 424 Q HN 0.130 nan 8.270 nan 0.000 0.424 425 V N 0.470 120.171 119.914 -0.356 0.000 2.515 425 V HA -0.172 3.952 4.120 0.007 0.000 0.250 425 V C 1.989 178.070 176.094 -0.022 0.000 1.058 425 V CA 1.709 63.895 62.300 -0.190 0.000 1.064 425 V CB -0.714 30.954 31.823 -0.257 0.000 0.675 425 V HN 0.417 nan 8.190 nan 0.000 0.461 426 F N 1.415 121.279 119.950 -0.144 0.000 2.186 426 F HA -0.054 4.477 4.527 0.007 0.000 0.299 426 F C 2.263 178.027 175.800 -0.061 0.000 1.090 426 F CA 1.154 59.104 58.000 -0.083 0.000 1.307 426 F CB -0.447 38.503 39.000 -0.083 0.000 1.019 426 F HN 0.084 nan 8.300 nan 0.000 0.489 427 A N -0.018 122.782 122.820 -0.034 0.000 1.972 427 A HA -0.121 4.203 4.320 0.007 0.000 0.219 427 A C 2.035 179.538 177.584 -0.136 0.000 1.169 427 A CA 1.432 53.412 52.037 -0.095 0.000 0.635 427 A CB -0.981 18.014 19.000 -0.008 0.000 0.810 427 A HN 0.356 nan 8.150 nan 0.000 0.446 428 L N -0.150 121.016 121.223 -0.095 0.000 2.042 428 L HA -0.151 4.193 4.340 0.007 0.000 0.210 428 L C 2.555 179.349 176.870 -0.126 0.000 1.076 428 L CA 1.835 56.628 54.840 -0.079 0.000 0.749 428 L CB -1.076 40.988 42.059 0.009 0.000 0.893 428 L HN 0.374 nan 8.230 nan 0.000 0.432 429 R N -0.680 119.717 120.500 -0.172 0.000 2.094 429 R HA -0.186 4.158 4.340 0.007 0.000 0.239 429 R C 2.182 178.343 176.300 -0.233 0.000 1.137 429 R CA 1.526 57.500 56.100 -0.210 0.000 0.943 429 R CB -0.599 29.516 30.300 -0.308 0.000 0.850 429 R HN 0.319 nan 8.270 nan 0.000 0.433 430 L N 0.380 121.418 121.223 -0.308 0.000 2.201 430 L HA -0.154 4.190 4.340 0.007 0.000 0.212 430 L C 1.921 178.702 176.870 -0.147 0.000 1.105 430 L CA 1.176 55.876 54.840 -0.232 0.000 0.775 430 L CB -0.467 41.446 42.059 -0.242 0.000 0.913 430 L HN 0.266 nan 8.230 nan 0.000 0.440 431 Q N -0.365 119.351 119.800 -0.139 0.000 2.482 431 Q HA -0.071 4.274 4.340 0.007 0.000 0.209 431 Q C -0.226 175.702 176.000 -0.121 0.000 0.961 431 Q CA -0.032 55.700 55.803 -0.118 0.000 0.945 431 Q CB 0.097 28.761 28.738 -0.124 0.000 1.012 431 Q HN 0.297 nan 8.270 nan 0.000 0.515 432 D N 1.269 121.599 120.400 -0.117 0.000 2.733 432 D HA -0.178 4.467 4.640 0.007 0.000 0.232 432 D C -0.363 175.870 176.300 -0.111 0.000 1.161 432 D CA 1.163 55.104 54.000 -0.098 0.000 0.653 432 D CB -0.525 40.228 40.800 -0.078 0.000 1.052 432 D HN 0.115 nan 8.370 nan 0.000 0.424 433 K N 1.243 121.555 120.400 -0.146 0.000 2.253 433 K HA 0.212 4.536 4.320 0.007 0.000 0.277 433 K C -0.078 176.473 176.600 -0.081 0.000 1.053 433 K CA -0.318 55.833 56.287 -0.226 0.000 0.892 433 K CB 0.734 32.980 32.500 -0.423 0.000 1.102 433 K HN -0.110 nan 8.250 nan 0.000 0.469 434 K N 4.310 124.710 120.400 0.001 0.000 2.172 434 K HA 0.302 4.626 4.320 0.007 0.000 0.276 434 K C -0.304 176.445 176.600 0.247 0.000 1.013 434 K CA -0.684 55.662 56.287 0.099 0.000 0.913 434 K CB 1.099 33.639 32.500 0.065 0.000 1.055 434 K HN 0.479 nan 8.250 nan 0.000 0.461 435 L N 4.798 126.159 121.223 0.230 0.000 2.395 435 L HA 0.248 4.592 4.340 0.007 0.000 0.269 435 L C -1.716 175.236 176.870 0.138 0.000 1.133 435 L CA -1.890 53.097 54.840 0.246 0.000 0.812 435 L CB 0.526 42.726 42.059 0.236 0.000 1.125 435 L HN 0.433 nan 8.230 nan 0.000 0.452 436 P HA 0.120 nan 4.420 nan 0.000 0.272 436 P C -2.324 174.971 177.300 -0.009 0.000 1.223 436 P CA -1.379 61.736 63.100 0.025 0.000 0.784 436 P CB 0.182 31.869 31.700 -0.022 0.000 0.923 437 P HA -0.213 nan 4.420 nan 0.000 0.218 437 P C 1.662 178.924 177.300 -0.064 0.000 1.154 437 P CA 1.147 64.230 63.100 -0.028 0.000 0.872 437 P CB -0.140 31.544 31.700 -0.026 0.000 0.790 438 L N -1.207 119.955 121.223 -0.102 0.000 2.027 438 L HA -0.099 4.245 4.340 0.007 0.000 0.206 438 L C 2.228 178.945 176.870 -0.254 0.000 1.074 438 L CA 1.720 56.465 54.840 -0.158 0.000 0.745 438 L CB -1.359 40.598 42.059 -0.170 0.000 0.898 438 L HN -0.116 nan 8.230 nan 0.000 0.433 439 L N -1.379 119.674 121.223 -0.283 0.000 2.083 439 L HA -0.174 4.170 4.340 0.007 0.000 0.209 439 L C 2.676 179.450 176.870 -0.161 0.000 1.083 439 L CA 1.421 56.001 54.840 -0.433 0.000 0.752 439 L CB -0.979 40.932 42.059 -0.248 0.000 0.899 439 L HN 0.342 nan 8.230 nan 0.000 0.433 440 S N -0.192 115.492 115.700 -0.026 0.000 2.368 440 S HA -0.255 4.219 4.470 0.007 0.000 0.225 440 S C 1.977 176.592 174.600 0.025 0.000 1.030 440 S CA 1.710 59.942 58.200 0.054 0.000 0.999 440 S CB -0.138 63.092 63.200 0.050 0.000 0.844 440 S HN 0.492 nan 8.310 nan 0.000 0.459 441 E N 0.635 120.814 120.200 -0.036 0.000 2.077 441 E HA -0.161 4.194 4.350 0.007 0.000 0.193 441 E C 2.059 178.637 176.600 -0.038 0.000 0.989 441 E CA 1.660 58.040 56.400 -0.034 0.000 0.800 441 E CB -0.318 29.348 29.700 -0.056 0.000 0.746 441 E HN 0.846 nan 8.360 nan 0.000 0.452 442 I N -3.021 117.471 120.570 -0.131 0.000 2.716 442 I HA 0.005 4.179 4.170 0.007 0.000 0.259 442 I C 1.447 177.622 176.117 0.096 0.000 1.172 442 I CA 0.300 61.521 61.300 -0.132 0.000 1.478 442 I CB -0.191 37.598 38.000 -0.351 0.000 1.104 442 I HN 0.070 nan 8.210 nan 0.000 0.439 443 W N 1.372 122.710 121.300 0.063 0.000 2.866 443 W HA 0.309 4.972 4.660 0.006 0.000 0.258 443 W C 0.507 177.060 176.519 0.056 0.000 1.183 443 W CA -0.366 57.031 57.345 0.086 0.000 1.451 443 W CB -0.535 29.007 29.460 0.138 0.000 0.959 443 W HN -0.016 nan 8.180 nan 0.000 0.622 444 D N 0.820 121.379 120.400 0.265 0.000 2.362 444 D HA 0.095 4.739 4.640 0.007 0.000 0.242 444 D C 0.471 176.849 176.300 0.129 0.000 1.132 444 D CA 0.225 54.325 54.000 0.167 0.000 0.907 444 D CB 2.517 43.390 40.800 0.123 0.000 1.195 444 D HN -0.298 nan 8.370 nan 0.000 0.429 445 V N 0.000 119.981 119.914 0.112 0.000 2.409 445 V HA 0.000 4.124 4.120 0.007 0.000 0.244 445 V CA 0.000 62.353 62.300 0.089 0.000 1.235 445 V CB 0.000 31.877 31.823 0.090 0.000 1.184 445 V HN 0.000 nan 8.190 nan 0.000 0.556