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_B DATA FIRST_RESID 205 DATA SEQUENCE QLSPEQLGMI EKLVAAQQQC NRRSFSDRLR VTPWPXXXXX XSREARQQRF DATA SEQUENCE AHFTELAIVS VQEIVDFAKQ LPGFLQLSRE DQIALLKTSA IEVMLLETSR DATA SEQUENCE RYNPGSESIT FLKDFSYNRE DFAKAGLQVE FINPIFEFSR AMNELQLNDA DATA SEQUENCE EFALLIAISI FSADRPNVQD QLQVERLQHT YVEALHAYVS IHHPHDRLMF DATA SEQUENCE PRMLMKLVSL RTLSSVHSEQ VFALRLQDKK LPPLLSEIWD V 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 205 Q HA 0.000 nan 4.340 nan 0.000 0.214 205 Q C 0.000 175.951 176.000 -0.083 0.000 1.003 205 Q CA 0.000 55.740 55.803 -0.105 0.000 1.022 205 Q CB 0.000 28.686 28.738 -0.087 0.000 1.108 206 L N 2.770 123.954 121.223 -0.065 0.000 2.361 206 L HA 0.473 4.813 4.340 0.001 0.000 0.278 206 L C -0.003 176.853 176.870 -0.023 0.000 1.113 206 L CA 0.695 55.516 54.840 -0.032 0.000 0.849 206 L CB 1.272 43.324 42.059 -0.012 0.000 1.155 206 L HN 0.767 nan 8.230 nan 0.000 0.452 207 S N 4.899 120.588 115.700 -0.018 0.000 2.672 207 S HA 0.563 5.033 4.470 0.001 0.000 0.276 207 S C -1.844 172.753 174.600 -0.004 0.000 1.207 207 S CA -1.056 57.134 58.200 -0.016 0.000 1.002 207 S CB 0.946 64.133 63.200 -0.021 0.000 0.998 207 S HN 0.566 nan 8.310 nan 0.000 0.542 208 P HA -0.088 nan 4.420 nan 0.000 0.216 208 P C 0.931 178.233 177.300 0.004 0.000 1.153 208 P CA 1.324 64.425 63.100 0.001 0.000 0.858 208 P CB -0.025 31.674 31.700 -0.003 0.000 0.789 209 E N -0.463 119.735 120.200 -0.004 0.000 2.072 209 E HA -0.171 4.180 4.350 0.001 0.000 0.191 209 E C 2.186 178.783 176.600 -0.005 0.000 0.985 209 E CA 1.173 57.568 56.400 -0.008 0.000 0.801 209 E CB -0.826 28.862 29.700 -0.020 0.000 0.750 209 E HN 0.398 nan 8.360 nan 0.000 0.452 210 Q N -0.077 119.722 119.800 -0.003 0.000 2.046 210 Q HA -0.107 4.233 4.340 0.001 0.000 0.200 210 Q C 2.241 178.267 176.000 0.042 0.000 0.975 210 Q CA 1.037 56.846 55.803 0.010 0.000 0.836 210 Q CB -0.229 28.517 28.738 0.014 0.000 0.896 210 Q HN 0.206 nan 8.270 nan 0.000 0.428 211 L N 0.697 121.949 121.223 0.049 0.000 2.012 211 L HA -0.103 4.237 4.340 0.001 0.000 0.210 211 L C 2.070 178.973 176.870 0.055 0.000 1.073 211 L CA 2.381 57.263 54.840 0.069 0.000 0.748 211 L CB -0.989 41.101 42.059 0.053 0.000 0.891 211 L HN 0.188 nan 8.230 nan 0.000 0.431 212 G N -0.766 108.056 108.800 0.037 0.000 2.402 212 G HA2 -0.276 3.685 3.960 0.001 0.000 0.216 212 G HA3 -0.276 3.685 3.960 0.001 0.000 0.216 212 G C 1.590 176.515 174.900 0.040 0.000 1.162 212 G CA 0.872 45.992 45.100 0.033 0.000 0.777 212 G HN 0.407 nan 8.290 nan 0.000 0.539 213 M N 0.457 120.080 119.600 0.039 0.000 2.175 213 M HA 0.082 4.562 4.480 0.001 0.000 0.264 213 M C 2.454 178.805 176.300 0.085 0.000 1.063 213 M CA 1.222 56.554 55.300 0.054 0.000 1.119 213 M CB -0.524 32.092 32.600 0.025 0.000 1.377 213 M HN 0.261 nan 8.290 nan 0.000 0.415 214 I N 0.338 120.950 120.570 0.071 0.000 2.252 214 I HA -0.295 3.875 4.170 0.001 0.000 0.245 214 I C 2.059 178.204 176.117 0.048 0.000 1.102 214 I CA 1.280 62.612 61.300 0.054 0.000 1.385 214 I CB -0.327 37.669 38.000 -0.007 0.000 1.064 214 I HN 0.346 nan 8.210 nan 0.000 0.414 215 E N 0.842 121.072 120.200 0.050 0.000 2.077 215 E HA -0.220 4.130 4.350 0.001 0.000 0.193 215 E C 2.151 178.786 176.600 0.058 0.000 0.989 215 E CA 1.099 57.528 56.400 0.047 0.000 0.800 215 E CB 0.005 29.732 29.700 0.044 0.000 0.746 215 E HN 0.408 nan 8.360 nan 0.000 0.452 216 K N 0.634 121.074 120.400 0.066 0.000 2.057 216 K HA -0.133 4.188 4.320 0.001 0.000 0.207 216 K C 2.235 178.903 176.600 0.113 0.000 1.049 216 K CA 0.949 57.281 56.287 0.075 0.000 0.931 216 K CB -0.187 32.353 32.500 0.068 0.000 0.714 216 K HN 0.118 nan 8.250 nan 0.000 0.440 217 L N 0.769 122.079 121.223 0.146 0.000 1.990 217 L HA -0.241 4.099 4.340 0.001 0.000 0.213 217 L C 2.427 179.442 176.870 0.242 0.000 1.072 217 L CA 1.317 56.310 54.840 0.256 0.000 0.755 217 L CB -0.701 41.523 42.059 0.274 0.000 0.889 217 L HN 0.034 nan 8.230 nan 0.000 0.432 218 V N 0.016 120.002 119.914 0.121 0.000 2.343 218 V HA -0.294 3.826 4.120 0.001 0.000 0.247 218 V C 2.719 178.840 176.094 0.045 0.000 1.051 218 V CA 1.820 64.153 62.300 0.054 0.000 1.036 218 V CB -0.877 30.959 31.823 0.023 0.000 0.654 218 V HN 0.501 nan 8.190 nan 0.000 0.451 219 A N -0.120 122.735 122.820 0.059 0.000 1.930 219 A HA -0.046 4.275 4.320 0.001 0.000 0.217 219 A C 2.432 180.054 177.584 0.063 0.000 1.175 219 A CA 1.863 53.928 52.037 0.046 0.000 0.627 219 A CB -0.717 18.308 19.000 0.043 0.000 0.815 219 A HN 0.554 nan 8.150 nan 0.000 0.443 220 A N -0.755 122.136 122.820 0.118 0.000 1.902 220 A HA -0.223 4.097 4.320 0.001 0.000 0.217 220 A C 2.152 179.832 177.584 0.159 0.000 1.181 220 A CA 1.639 53.777 52.037 0.168 0.000 0.623 220 A CB -0.570 18.580 19.000 0.251 0.000 0.818 220 A HN 0.615 nan 8.150 nan 0.000 0.443 221 Q N -1.358 118.494 119.800 0.087 0.000 2.084 221 Q HA -0.250 4.091 4.340 0.001 0.000 0.202 221 Q C 2.348 178.296 176.000 -0.086 0.000 0.978 221 Q CA 1.775 57.493 55.803 -0.143 0.000 0.844 221 Q CB -0.190 28.341 28.738 -0.345 0.000 0.898 221 Q HN 0.742 nan 8.270 nan 0.000 0.426 222 Q N 1.125 120.899 119.800 -0.044 0.000 2.079 222 Q HA -0.175 4.165 4.340 0.001 0.000 0.200 222 Q C 1.750 177.739 176.000 -0.019 0.000 0.974 222 Q CA 1.711 57.492 55.803 -0.037 0.000 0.840 222 Q CB -0.101 28.619 28.738 -0.028 0.000 0.898 222 Q HN 0.336 nan 8.270 nan 0.000 0.430 223 Q N -1.160 118.642 119.800 0.003 0.000 2.096 223 Q HA -0.145 4.196 4.340 0.001 0.000 0.204 223 Q C 2.315 178.324 176.000 0.015 0.000 0.982 223 Q CA 1.797 57.606 55.803 0.011 0.000 0.850 223 Q CB -0.224 28.531 28.738 0.028 0.000 0.901 223 Q HN 0.462 nan 8.270 nan 0.000 0.422 224 C N 0.453 119.766 119.300 0.022 0.000 2.440 224 C HA -0.093 4.368 4.460 0.001 0.000 0.278 224 C C 2.409 177.399 174.990 -0.001 0.000 1.295 224 C CA 0.543 59.572 59.018 0.018 0.000 1.738 224 C CB -1.208 26.550 27.740 0.030 0.000 1.987 224 C HN 0.605 nan 8.230 nan 0.000 0.492 225 N N 0.646 119.335 118.700 -0.018 0.000 2.120 225 N HA -0.133 4.607 4.740 0.001 0.000 0.188 225 N C 1.985 177.517 175.510 0.037 0.000 1.024 225 N CA 1.176 54.223 53.050 -0.005 0.000 0.852 225 N CB -0.162 38.310 38.487 -0.025 0.000 1.003 225 N HN 0.561 nan 8.380 nan 0.000 0.424 226 R N 0.482 120.991 120.500 0.014 0.000 2.066 226 R HA 0.014 4.355 4.340 0.001 0.000 0.232 226 R C 2.200 178.535 176.300 0.059 0.000 1.131 226 R CA 0.993 57.099 56.100 0.011 0.000 0.955 226 R CB -0.191 30.091 30.300 -0.030 0.000 0.851 226 R HN 0.241 nan 8.270 nan 0.000 0.432 227 R N 0.430 120.955 120.500 0.041 0.000 2.285 227 R HA -0.043 4.297 4.340 0.001 0.000 0.213 227 R C 1.529 177.862 176.300 0.055 0.000 1.068 227 R CA 1.368 57.494 56.100 0.044 0.000 1.004 227 R CB 0.071 30.386 30.300 0.026 0.000 0.873 227 R HN 0.226 nan 8.270 nan 0.000 0.467 228 S N -1.241 114.498 115.700 0.065 0.000 2.650 228 S HA 0.052 4.522 4.470 0.001 0.000 0.240 228 S C 1.095 175.740 174.600 0.076 0.000 1.007 228 S CA -0.700 57.525 58.200 0.042 0.000 0.984 228 S CB -0.107 63.094 63.200 0.001 0.000 0.910 228 S HN 0.225 nan 8.310 nan 0.000 0.509 229 F N 2.916 122.852 119.950 -0.024 0.000 2.075 229 F HA -0.026 4.502 4.527 0.001 0.000 0.297 229 F C 2.587 178.380 175.800 -0.011 0.000 1.113 229 F CA 1.784 59.774 58.000 -0.017 0.000 1.218 229 F CB -0.820 38.173 39.000 -0.011 0.000 0.984 229 F HN 0.354 nan 8.300 nan 0.000 0.472 230 S N -0.017 115.712 115.700 0.049 0.000 2.359 230 S HA -0.231 4.239 4.470 0.001 0.000 0.224 230 S C 1.809 176.342 174.600 -0.111 0.000 1.035 230 S CA 1.878 60.044 58.200 -0.057 0.000 1.018 230 S CB -0.658 62.571 63.200 0.048 0.000 0.876 230 S HN 0.492 nan 8.310 nan 0.000 0.448 231 D N 0.777 121.136 120.400 -0.068 0.000 2.149 231 D HA -0.068 4.573 4.640 0.001 0.000 0.198 231 D C 2.235 178.466 176.300 -0.115 0.000 0.990 231 D CA 0.934 54.888 54.000 -0.077 0.000 0.839 231 D CB -0.276 40.488 40.800 -0.059 0.000 0.948 231 D HN 0.408 nan 8.370 nan 0.000 0.460 232 R N -0.252 120.159 120.500 -0.148 0.000 2.148 232 R HA -0.041 4.299 4.340 0.001 0.000 0.227 232 R C 2.013 178.201 176.300 -0.187 0.000 1.103 232 R CA 0.301 56.300 56.100 -0.170 0.000 0.983 232 R CB -0.209 29.993 30.300 -0.164 0.000 0.874 232 R HN 0.176 nan 8.270 nan 0.000 0.451 233 L N 0.359 121.421 121.223 -0.269 0.000 2.093 233 L HA -0.091 4.249 4.340 0.001 0.000 0.208 233 L C 1.794 178.603 176.870 -0.101 0.000 1.085 233 L CA 1.652 56.355 54.840 -0.228 0.000 0.755 233 L CB -0.179 41.685 42.059 -0.326 0.000 0.904 233 L HN -0.111 nan 8.230 nan 0.000 0.435 234 R N -0.867 119.581 120.500 -0.087 0.000 2.313 234 R HA 0.099 4.440 4.340 0.001 0.000 0.199 234 R C 0.071 176.354 176.300 -0.028 0.000 0.958 234 R CA 0.021 56.095 56.100 -0.043 0.000 1.047 234 R CB -0.711 29.566 30.300 -0.040 0.000 0.955 234 R HN 0.239 nan 8.270 nan 0.000 0.481 235 V N -0.956 118.936 119.914 -0.037 0.000 2.715 235 V HA 0.173 4.293 4.120 0.001 0.000 0.299 235 V C 0.314 176.444 176.094 0.060 0.000 1.054 235 V CA -0.833 61.451 62.300 -0.027 0.000 1.077 235 V CB 1.012 32.773 31.823 -0.103 0.000 0.972 235 V HN 0.092 nan 8.190 nan 0.000 0.484 236 T N 7.806 122.406 114.554 0.077 0.000 2.849 236 T HA 0.127 4.478 4.350 0.001 0.000 0.289 236 T C -2.094 172.779 174.700 0.287 0.000 1.010 236 T CA 0.246 62.428 62.100 0.138 0.000 1.161 236 T CB -0.068 68.875 68.868 0.125 0.000 0.989 236 T HN 0.826 nan 8.240 nan 0.000 0.523 237 P HA 0.067 nan 4.420 nan 0.000 0.274 237 P C -0.130 177.216 177.300 0.077 0.000 1.237 237 P CA -0.833 62.373 63.100 0.177 0.000 0.793 237 P CB 0.537 32.290 31.700 0.088 0.000 0.977 238 W N 3.836 124.881 121.300 -0.426 0.000 2.251 238 W HA 0.099 4.759 4.660 0.001 0.000 0.327 238 W C -1.940 174.442 176.519 -0.228 0.000 1.361 238 W CA -1.305 55.761 57.345 -0.465 0.000 1.234 238 W CB 0.326 29.421 29.460 -0.609 0.000 1.212 238 W HN 0.382 nan 8.180 nan 0.000 0.557 247 R N 1.011 121.483 120.500 -0.047 0.000 2.090 247 R HA 0.120 4.460 4.340 0.001 0.000 0.228 247 R C 1.964 178.237 176.300 -0.045 0.000 1.110 247 R CA 2.214 58.286 56.100 -0.046 0.000 0.973 247 R CB -0.682 29.595 30.300 -0.039 0.000 0.869 247 R HN 0.821 nan 8.270 nan 0.000 0.440 248 E N -0.394 119.780 120.200 -0.044 0.000 2.051 248 E HA -0.185 4.166 4.350 0.001 0.000 0.192 248 E C 1.714 178.277 176.600 -0.063 0.000 0.991 248 E CA 1.275 57.650 56.400 -0.043 0.000 0.799 248 E CB -0.176 29.500 29.700 -0.039 0.000 0.748 248 E HN 0.453 nan 8.360 nan 0.000 0.449 249 A N 1.410 124.176 122.820 -0.088 0.000 1.873 249 A HA -0.190 4.130 4.320 0.001 0.000 0.215 249 A C 2.208 179.696 177.584 -0.160 0.000 1.186 249 A CA 1.595 53.545 52.037 -0.144 0.000 0.616 249 A CB -0.603 18.304 19.000 -0.156 0.000 0.823 249 A HN 0.228 nan 8.150 nan 0.000 0.442 250 R N -0.497 119.935 120.500 -0.114 0.000 2.096 250 R HA -0.220 4.120 4.340 0.001 0.000 0.240 250 R C 2.421 178.703 176.300 -0.030 0.000 1.139 250 R CA 2.098 58.145 56.100 -0.087 0.000 0.952 250 R CB -0.343 29.915 30.300 -0.070 0.000 0.854 250 R HN 0.698 nan 8.270 nan 0.000 0.436 251 Q N -0.320 119.471 119.800 -0.015 0.000 2.084 251 Q HA -0.255 4.086 4.340 0.001 0.000 0.202 251 Q C 2.179 178.238 176.000 0.098 0.000 0.978 251 Q CA 1.901 57.735 55.803 0.053 0.000 0.844 251 Q CB -0.039 28.715 28.738 0.027 0.000 0.898 251 Q HN 0.488 nan 8.270 nan 0.000 0.426 252 Q N 0.518 120.327 119.800 0.015 0.000 2.079 252 Q HA -0.156 4.185 4.340 0.001 0.000 0.200 252 Q C 1.965 177.993 176.000 0.047 0.000 0.974 252 Q CA 1.002 56.813 55.803 0.014 0.000 0.840 252 Q CB 0.168 28.870 28.738 -0.059 0.000 0.898 252 Q HN 0.250 nan 8.270 nan 0.000 0.430 253 R N -0.482 119.963 120.500 -0.092 0.000 2.083 253 R HA -0.165 4.176 4.340 0.001 0.000 0.237 253 R C 2.190 178.694 176.300 0.340 0.000 1.137 253 R CA 1.634 57.692 56.100 -0.069 0.000 0.951 253 R CB -0.529 29.496 30.300 -0.458 0.000 0.851 253 R HN 0.271 nan 8.270 nan 0.000 0.434 254 F N 1.479 121.487 119.950 0.097 0.000 2.095 254 F HA -0.204 4.324 4.527 0.001 0.000 0.298 254 F C 2.305 178.210 175.800 0.175 0.000 1.104 254 F CA 1.449 59.524 58.000 0.125 0.000 1.232 254 F CB -0.474 38.560 39.000 0.056 0.000 0.987 254 F HN 0.014 nan 8.300 nan 0.000 0.475 255 A N -0.793 122.135 122.820 0.180 0.000 1.908 255 A HA -0.290 4.031 4.320 0.001 0.000 0.218 255 A C 2.062 179.691 177.584 0.074 0.000 1.181 255 A CA 2.024 54.103 52.037 0.071 0.000 0.627 255 A CB -1.441 17.628 19.000 0.115 0.000 0.818 255 A HN 0.661 nan 8.150 nan 0.000 0.445 256 H N -1.784 117.363 119.070 0.130 0.000 2.290 256 H HA -0.166 4.391 4.556 0.001 0.000 0.298 256 H C 1.678 177.055 175.328 0.082 0.000 1.087 256 H CA 2.387 58.544 56.048 0.183 0.000 1.291 256 H CB -0.351 29.693 29.762 0.471 0.000 1.369 256 H HN 0.404 nan 8.280 nan 0.000 0.492 257 F N 0.554 120.454 119.950 -0.084 0.000 2.113 257 F HA -0.172 4.355 4.527 0.001 0.000 0.297 257 F C 2.944 178.513 175.800 -0.386 0.000 1.103 257 F CA 1.945 59.752 58.000 -0.322 0.000 1.248 257 F CB -0.979 37.892 39.000 -0.215 0.000 0.999 257 F HN 0.416 nan 8.300 nan 0.000 0.475 258 T N -2.662 111.757 114.554 -0.225 0.000 2.867 258 T HA -0.171 4.180 4.350 0.001 0.000 0.268 258 T C 1.722 176.280 174.700 -0.236 0.000 1.057 258 T CA 1.536 63.468 62.100 -0.280 0.000 1.136 258 T CB -0.531 68.062 68.868 -0.458 0.000 0.874 258 T HN 0.331 nan 8.240 nan 0.000 0.466 259 E N 0.910 120.972 120.200 -0.231 0.000 2.152 259 E HA 0.083 4.433 4.350 0.001 0.000 0.192 259 E C 2.184 178.616 176.600 -0.279 0.000 0.983 259 E CA 0.616 56.889 56.400 -0.211 0.000 0.818 259 E CB -0.301 29.304 29.700 -0.158 0.000 0.758 259 E HN 0.471 nan 8.360 nan 0.000 0.467 260 L N 0.594 121.569 121.223 -0.414 0.000 2.046 260 L HA -0.206 4.134 4.340 0.001 0.000 0.208 260 L C 2.588 179.219 176.870 -0.399 0.000 1.077 260 L CA 1.071 55.612 54.840 -0.497 0.000 0.747 260 L CB -0.483 41.080 42.059 -0.828 0.000 0.896 260 L HN 0.164 nan 8.230 nan 0.000 0.432 261 A N 0.240 122.851 122.820 -0.348 0.000 1.902 261 A HA -0.191 4.129 4.320 0.001 0.000 0.217 261 A C 2.207 179.667 177.584 -0.206 0.000 1.181 261 A CA 1.539 53.447 52.037 -0.216 0.000 0.623 261 A CB -0.631 18.323 19.000 -0.076 0.000 0.818 261 A HN 0.342 nan 8.150 nan 0.000 0.443 262 I N -0.580 119.864 120.570 -0.211 0.000 2.142 262 I HA -0.234 3.936 4.170 0.001 0.000 0.240 262 I C 2.400 178.419 176.117 -0.164 0.000 1.078 262 I CA 1.329 62.515 61.300 -0.190 0.000 1.343 262 I CB -0.415 37.487 38.000 -0.162 0.000 1.046 262 I HN 0.161 nan 8.210 nan 0.000 0.405 263 V N 0.059 119.875 119.914 -0.164 0.000 2.282 263 V HA -0.359 3.762 4.120 0.001 0.000 0.249 263 V C 2.625 178.641 176.094 -0.130 0.000 1.057 263 V CA 2.355 64.572 62.300 -0.138 0.000 1.032 263 V CB -0.728 31.005 31.823 -0.150 0.000 0.645 263 V HN 0.496 nan 8.190 nan 0.000 0.447 264 S N -0.515 115.091 115.700 -0.157 0.000 2.359 264 S HA -0.188 4.283 4.470 0.001 0.000 0.224 264 S C 1.980 176.515 174.600 -0.110 0.000 1.035 264 S CA 1.974 60.093 58.200 -0.135 0.000 1.018 264 S CB -0.267 62.840 63.200 -0.155 0.000 0.876 264 S HN 0.341 nan 8.310 nan 0.000 0.448 265 V N 1.744 121.581 119.914 -0.130 0.000 2.392 265 V HA -0.209 3.911 4.120 0.001 0.000 0.249 265 V C 2.614 178.648 176.094 -0.100 0.000 1.059 265 V CA 2.144 64.368 62.300 -0.128 0.000 1.051 265 V CB -0.871 30.836 31.823 -0.194 0.000 0.658 265 V HN 0.567 nan 8.190 nan 0.000 0.455 266 Q N -0.427 119.315 119.800 -0.096 0.000 2.124 266 Q HA -0.221 4.120 4.340 0.001 0.000 0.202 266 Q C 2.289 178.260 176.000 -0.050 0.000 0.977 266 Q CA 1.710 57.472 55.803 -0.069 0.000 0.850 266 Q CB -0.171 28.527 28.738 -0.066 0.000 0.901 266 Q HN 0.707 nan 8.270 nan 0.000 0.429 267 E N 0.479 120.647 120.200 -0.054 0.000 2.106 267 E HA -0.156 4.194 4.350 0.001 0.000 0.192 267 E C 1.997 178.591 176.600 -0.010 0.000 0.984 267 E CA 0.845 57.224 56.400 -0.036 0.000 0.806 267 E CB -0.080 29.583 29.700 -0.061 0.000 0.750 267 E HN 0.384 nan 8.360 nan 0.000 0.458 268 I N 0.808 121.360 120.570 -0.029 0.000 2.226 268 I HA -0.245 3.926 4.170 0.001 0.000 0.245 268 I C 2.417 178.507 176.117 -0.045 0.000 1.100 268 I CA 0.721 62.017 61.300 -0.006 0.000 1.374 268 I CB -0.256 37.724 38.000 -0.035 0.000 1.057 268 I HN -0.043 nan 8.210 nan 0.000 0.413 269 V N 0.761 120.634 119.914 -0.070 0.000 2.287 269 V HA -0.336 3.784 4.120 0.001 0.000 0.248 269 V C 2.332 178.370 176.094 -0.094 0.000 1.053 269 V CA 2.322 64.566 62.300 -0.093 0.000 1.027 269 V CB -0.612 31.181 31.823 -0.049 0.000 0.646 269 V HN 0.481 nan 8.190 nan 0.000 0.447 270 D N -0.672 119.708 120.400 -0.034 0.000 2.117 270 D HA -0.202 4.439 4.640 0.001 0.000 0.197 270 D C 1.961 178.271 176.300 0.015 0.000 0.987 270 D CA 1.180 55.176 54.000 -0.006 0.000 0.829 270 D CB -0.167 40.642 40.800 0.015 0.000 0.961 270 D HN 0.382 nan 8.370 nan 0.000 0.460 271 F N 1.254 121.121 119.950 -0.138 0.000 2.171 271 F HA -0.027 4.501 4.527 0.001 0.000 0.300 271 F C 2.116 177.775 175.800 -0.234 0.000 1.090 271 F CA 1.481 59.392 58.000 -0.149 0.000 1.293 271 F CB -0.554 38.361 39.000 -0.142 0.000 1.013 271 F HN -0.007 nan 8.300 nan 0.000 0.486 272 A N 0.266 122.794 122.820 -0.487 0.000 1.898 272 A HA -0.188 4.133 4.320 0.001 0.000 0.216 272 A C 2.226 179.336 177.584 -0.790 0.000 1.181 272 A CA 1.667 53.122 52.037 -0.969 0.000 0.620 272 A CB -0.667 17.502 19.000 -1.385 0.000 0.819 272 A HN 0.429 nan 8.150 nan 0.000 0.442 273 K N -0.195 119.975 120.400 -0.384 0.000 2.281 273 K HA -0.137 4.183 4.320 0.001 0.000 0.203 273 K C 1.895 178.477 176.600 -0.030 0.000 1.046 273 K CA 1.355 57.612 56.287 -0.048 0.000 0.938 273 K CB -0.049 32.456 32.500 0.009 0.000 0.737 273 K HN 0.530 nan 8.250 nan 0.000 0.458 274 Q N 0.312 120.031 119.800 -0.134 0.000 2.398 274 Q HA 0.062 4.402 4.340 0.001 0.000 0.204 274 Q C 0.381 176.321 176.000 -0.100 0.000 0.932 274 Q CA 0.355 56.104 55.803 -0.089 0.000 0.916 274 Q CB 0.172 28.861 28.738 -0.082 0.000 1.024 274 Q HN 0.346 nan 8.270 nan 0.000 0.504 275 L N 3.881 124.993 121.223 -0.185 0.000 2.477 275 L HA 0.127 4.467 4.340 0.001 0.000 0.272 275 L C -2.059 174.943 176.870 0.221 0.000 1.157 275 L CA -1.679 53.151 54.840 -0.018 0.000 0.889 275 L CB -0.136 41.880 42.059 -0.072 0.000 1.158 275 L HN -0.198 nan 8.230 nan 0.000 0.473 276 P HA -0.053 nan 4.420 nan 0.000 0.260 276 P C 0.902 178.313 177.300 0.185 0.000 1.172 276 P CA 1.009 64.210 63.100 0.170 0.000 0.760 276 P CB 0.657 32.421 31.700 0.107 0.000 0.773 277 G N 2.645 111.522 108.800 0.129 0.000 2.253 277 G HA2 -0.388 3.573 3.960 0.001 0.000 0.251 277 G HA3 -0.388 3.573 3.960 0.001 0.000 0.251 277 G C 0.850 175.862 174.900 0.188 0.000 0.998 277 G CA 0.271 45.423 45.100 0.087 0.000 0.621 277 G HN 0.511 nan 8.290 nan 0.000 0.524 278 F N 1.138 121.219 119.950 0.219 0.000 2.146 278 F HA 0.287 4.814 4.527 0.001 0.000 0.298 278 F C 2.374 178.240 175.800 0.111 0.000 1.096 278 F CA 1.997 60.148 58.000 0.253 0.000 1.275 278 F CB -0.104 39.007 39.000 0.186 0.000 1.008 278 F HN 0.185 nan 8.300 nan 0.000 0.480 279 L N -0.273 121.058 121.223 0.180 0.000 2.478 279 L HA -0.087 4.254 4.340 0.001 0.000 0.223 279 L C 1.683 178.542 176.870 -0.018 0.000 1.140 279 L CA 0.410 55.287 54.840 0.062 0.000 0.842 279 L CB -0.391 41.741 42.059 0.121 0.000 0.953 279 L HN 0.156 nan 8.230 nan 0.000 0.452 280 Q N -0.430 119.362 119.800 -0.014 0.000 2.398 280 Q HA 0.143 4.483 4.340 0.001 0.000 0.204 280 Q C 0.442 176.404 176.000 -0.063 0.000 0.932 280 Q CA 0.347 56.133 55.803 -0.028 0.000 0.916 280 Q CB 0.138 28.869 28.738 -0.011 0.000 1.024 280 Q HN 0.382 nan 8.270 nan 0.000 0.504 281 L N 1.222 122.378 121.223 -0.111 0.000 2.467 281 L HA 0.081 4.421 4.340 0.001 0.000 0.270 281 L C 0.636 177.417 176.870 -0.149 0.000 1.205 281 L CA -0.503 54.253 54.840 -0.140 0.000 0.828 281 L CB 0.352 42.282 42.059 -0.215 0.000 1.101 281 L HN 0.137 nan 8.230 nan 0.000 0.479 282 S N 1.355 116.990 115.700 -0.109 0.000 2.566 282 S HA -0.013 4.457 4.470 0.001 0.000 0.280 282 S C 0.949 175.479 174.600 -0.117 0.000 1.343 282 S CA -0.447 57.700 58.200 -0.088 0.000 1.036 282 S CB 0.948 64.113 63.200 -0.058 0.000 0.866 282 S HN 0.661 nan 8.310 nan 0.000 0.526 283 R N 1.209 121.659 120.500 -0.084 0.000 2.120 283 R HA -0.097 4.244 4.340 0.001 0.000 0.234 283 R C 2.111 178.373 176.300 -0.062 0.000 1.123 283 R CA 1.979 58.034 56.100 -0.075 0.000 0.975 283 R CB -0.821 29.457 30.300 -0.037 0.000 0.866 283 R HN 0.904 nan 8.270 nan 0.000 0.446 284 E N 0.329 120.499 120.200 -0.049 0.000 2.058 284 E HA -0.183 4.167 4.350 0.001 0.000 0.194 284 E C 1.192 177.768 176.600 -0.041 0.000 0.997 284 E CA 2.029 58.409 56.400 -0.034 0.000 0.801 284 E CB -0.236 29.449 29.700 -0.025 0.000 0.746 284 E HN 0.344 nan 8.360 nan 0.000 0.450 285 D N -0.160 120.200 120.400 -0.066 0.000 2.144 285 D HA -0.120 4.521 4.640 0.001 0.000 0.200 285 D C 1.954 178.191 176.300 -0.106 0.000 0.978 285 D CA 0.801 54.760 54.000 -0.069 0.000 0.833 285 D CB -0.223 40.532 40.800 -0.075 0.000 0.961 285 D HN 0.346 nan 8.370 nan 0.000 0.470 286 Q N 0.178 119.849 119.800 -0.215 0.000 2.077 286 Q HA -0.148 4.193 4.340 0.001 0.000 0.206 286 Q C 2.422 178.452 176.000 0.051 0.000 0.989 286 Q CA 1.077 56.715 55.803 -0.275 0.000 0.853 286 Q CB -0.096 28.434 28.738 -0.346 0.000 0.907 286 Q HN 0.354 nan 8.270 nan 0.000 0.418 287 I N 0.427 121.010 120.570 0.021 0.000 2.202 287 I HA -0.263 3.907 4.170 0.001 0.000 0.242 287 I C 2.481 178.623 176.117 0.042 0.000 1.091 287 I CA 0.771 62.097 61.300 0.042 0.000 1.368 287 I CB -0.521 37.489 38.000 0.017 0.000 1.058 287 I HN 0.183 nan 8.210 nan 0.000 0.410 288 A N 1.259 124.094 122.820 0.025 0.000 1.903 288 A HA -0.231 4.090 4.320 0.001 0.000 0.219 288 A C 2.310 179.924 177.584 0.049 0.000 1.191 288 A CA 1.840 53.896 52.037 0.031 0.000 0.638 288 A CB -1.005 18.006 19.000 0.018 0.000 0.823 288 A HN 0.412 nan 8.150 nan 0.000 0.451 289 L N -1.223 120.039 121.223 0.064 0.000 2.072 289 L HA -0.093 4.247 4.340 0.001 0.000 0.205 289 L C 2.561 179.474 176.870 0.072 0.000 1.079 289 L CA 0.900 55.788 54.840 0.080 0.000 0.752 289 L CB -0.464 41.670 42.059 0.124 0.000 0.906 289 L HN 0.356 nan 8.230 nan 0.000 0.436 290 L N -0.054 121.228 121.223 0.098 0.000 2.217 290 L HA -0.182 4.158 4.340 0.001 0.000 0.211 290 L C 2.688 179.582 176.870 0.040 0.000 1.107 290 L CA 0.993 55.866 54.840 0.054 0.000 0.783 290 L CB -0.359 41.741 42.059 0.070 0.000 0.919 290 L HN 0.268 nan 8.230 nan 0.000 0.442 291 K N -0.327 120.104 120.400 0.051 0.000 2.097 291 K HA -0.134 4.186 4.320 0.001 0.000 0.205 291 K C 1.660 178.332 176.600 0.121 0.000 1.050 291 K CA 1.733 58.056 56.287 0.061 0.000 0.938 291 K CB 0.106 32.641 32.500 0.057 0.000 0.718 291 K HN 0.193 nan 8.250 nan 0.000 0.442 292 T N -0.287 114.328 114.554 0.101 0.000 3.040 292 T HA -0.028 4.323 4.350 0.001 0.000 0.252 292 T C 1.725 176.477 174.700 0.087 0.000 1.064 292 T CA 0.838 63.003 62.100 0.109 0.000 1.110 292 T CB 0.246 69.159 68.868 0.077 0.000 0.921 292 T HN 0.374 nan 8.240 nan 0.000 0.480 293 S N 1.534 117.271 115.700 0.061 0.000 2.478 293 S HA 0.284 4.755 4.470 0.001 0.000 0.222 293 S C 2.387 177.016 174.600 0.048 0.000 1.008 293 S CA 0.522 58.744 58.200 0.036 0.000 0.928 293 S CB -0.354 62.846 63.200 -0.000 0.000 0.781 293 S HN 0.392 nan 8.310 nan 0.000 0.518 294 A N 2.425 125.291 122.820 0.075 0.000 1.884 294 A HA -0.115 4.205 4.320 0.001 0.000 0.219 294 A C 2.148 179.809 177.584 0.128 0.000 1.197 294 A CA 1.931 54.019 52.037 0.084 0.000 0.637 294 A CB -1.034 18.011 19.000 0.075 0.000 0.827 294 A HN 0.577 nan 8.150 nan 0.000 0.450 295 I N 0.051 120.729 120.570 0.181 0.000 2.286 295 I HA -0.186 3.985 4.170 0.001 0.000 0.248 295 I C 2.110 178.217 176.117 -0.017 0.000 1.115 295 I CA 1.893 63.222 61.300 0.048 0.000 1.392 295 I CB -0.504 37.305 38.000 -0.319 0.000 1.065 295 I HN 0.486 nan 8.210 nan 0.000 0.418 296 E N -0.511 119.683 120.200 -0.010 0.000 2.110 296 E HA -0.170 4.180 4.350 0.001 0.000 0.193 296 E C 2.270 178.886 176.600 0.026 0.000 0.988 296 E CA 1.530 57.918 56.400 -0.021 0.000 0.804 296 E CB -0.108 29.584 29.700 -0.014 0.000 0.745 296 E HN 0.388 nan 8.360 nan 0.000 0.458 297 V N 1.082 121.020 119.914 0.040 0.000 2.358 297 V HA -0.276 3.845 4.120 0.001 0.000 0.246 297 V C 2.284 178.410 176.094 0.053 0.000 1.047 297 V CA 1.569 63.900 62.300 0.051 0.000 1.035 297 V CB -0.378 31.463 31.823 0.030 0.000 0.658 297 V HN 0.313 nan 8.190 nan 0.000 0.452 298 M N -0.708 118.922 119.600 0.049 0.000 2.082 298 M HA -0.229 4.251 4.480 0.001 0.000 0.258 298 M C 2.178 178.530 176.300 0.087 0.000 1.069 298 M CA 2.042 57.375 55.300 0.055 0.000 1.102 298 M CB -0.474 32.173 32.600 0.078 0.000 1.336 298 M HN 0.279 nan 8.290 nan 0.000 0.404 299 L N -0.316 120.955 121.223 0.080 0.000 2.046 299 L HA -0.229 4.112 4.340 0.001 0.000 0.208 299 L C 2.307 179.348 176.870 0.285 0.000 1.077 299 L CA 1.060 55.970 54.840 0.117 0.000 0.747 299 L CB -0.585 41.436 42.059 -0.063 0.000 0.896 299 L HN 0.333 nan 8.230 nan 0.000 0.432 300 L N -0.685 120.700 121.223 0.269 0.000 2.017 300 L HA -0.202 4.139 4.340 0.001 0.000 0.208 300 L C 2.750 179.750 176.870 0.216 0.000 1.073 300 L CA 1.133 56.199 54.840 0.377 0.000 0.745 300 L CB -0.537 41.727 42.059 0.342 0.000 0.894 300 L HN 0.275 nan 8.230 nan 0.000 0.432 301 E N -0.433 119.812 120.200 0.074 0.000 2.153 301 E HA -0.158 4.193 4.350 0.001 0.000 0.194 301 E C 2.159 178.761 176.600 0.004 0.000 0.988 301 E CA 1.607 57.976 56.400 -0.051 0.000 0.811 301 E CB -0.368 29.309 29.700 -0.038 0.000 0.746 301 E HN 0.482 nan 8.360 nan 0.000 0.466 302 T N 1.252 115.873 114.554 0.111 0.000 2.708 302 T HA -0.145 4.206 4.350 0.001 0.000 0.266 302 T C 2.130 176.837 174.700 0.012 0.000 1.037 302 T CA 1.903 64.079 62.100 0.126 0.000 1.146 302 T CB -0.284 68.702 68.868 0.197 0.000 0.865 302 T HN 0.322 nan 8.240 nan 0.000 0.435 303 S N 1.570 117.308 115.700 0.064 0.000 2.419 303 S HA -0.091 4.379 4.470 0.001 0.000 0.233 303 S C 2.026 176.636 174.600 0.017 0.000 1.016 303 S CA 0.846 59.042 58.200 -0.007 0.000 0.974 303 S CB -0.419 62.733 63.200 -0.080 0.000 0.786 303 S HN 0.405 nan 8.310 nan 0.000 0.492 304 R N 1.217 121.650 120.500 -0.112 0.000 2.148 304 R HA 0.103 4.444 4.340 0.001 0.000 0.227 304 R C 1.568 177.771 176.300 -0.161 0.000 1.103 304 R CA 1.007 56.898 56.100 -0.349 0.000 0.983 304 R CB -0.018 29.802 30.300 -0.801 0.000 0.874 304 R HN 0.398 nan 8.270 nan 0.000 0.451 305 R N -0.787 119.643 120.500 -0.117 0.000 2.552 305 R HA 0.050 4.391 4.340 0.001 0.000 0.314 305 R C -0.801 175.443 176.300 -0.093 0.000 1.041 305 R CA -0.354 55.676 56.100 -0.116 0.000 1.076 305 R CB 0.363 30.567 30.300 -0.159 0.000 1.290 305 R HN 0.102 nan 8.270 nan 0.000 0.563 306 Y N 1.783 121.986 120.300 -0.162 0.000 2.377 306 Y HA 0.123 4.673 4.550 0.001 0.000 0.330 306 Y C -0.354 175.492 175.900 -0.090 0.000 1.108 306 Y CA -0.573 57.435 58.100 -0.154 0.000 1.308 306 Y CB 0.587 38.956 38.460 -0.153 0.000 1.216 306 Y HN 0.001 nan 8.280 nan 0.000 0.518 307 N N 9.198 127.515 118.700 -0.638 0.000 2.501 307 N HA 0.175 4.916 4.740 0.001 0.000 0.245 307 N C -2.249 172.824 175.510 -0.728 0.000 0.974 307 N CA -1.527 51.239 53.050 -0.474 0.000 0.941 307 N CB 1.557 39.879 38.487 -0.274 0.000 1.122 307 N HN 0.494 nan 8.380 nan 0.000 0.507 308 P HA -0.101 nan 4.420 nan 0.000 0.216 308 P C 1.411 178.624 177.300 -0.145 0.000 1.150 308 P CA 1.123 64.085 63.100 -0.229 0.000 0.837 308 P CB 0.310 32.046 31.700 0.061 0.000 0.786 309 G N 0.090 108.816 108.800 -0.123 0.000 2.422 309 G HA2 -0.187 3.773 3.960 0.001 0.000 0.218 309 G HA3 -0.187 3.773 3.960 0.001 0.000 0.218 309 G C 1.513 176.370 174.900 -0.072 0.000 1.140 309 G CA 1.198 46.256 45.100 -0.069 0.000 0.775 309 G HN 0.452 nan 8.290 nan 0.000 0.545 310 S N -0.466 115.166 115.700 -0.114 0.000 2.524 310 S HA 0.194 4.664 4.470 0.001 0.000 0.215 310 S C 0.583 175.138 174.600 -0.075 0.000 0.986 310 S CA 0.504 58.656 58.200 -0.081 0.000 0.911 310 S CB 0.160 63.316 63.200 -0.074 0.000 0.805 310 S HN 0.497 nan 8.310 nan 0.000 0.501 311 E N 1.689 121.795 120.200 -0.157 0.000 2.252 311 E HA -0.161 4.189 4.350 0.001 0.000 0.218 311 E C -0.433 176.222 176.600 0.092 0.000 1.253 311 E CA 0.630 56.985 56.400 -0.075 0.000 0.705 311 E CB -2.262 27.518 29.700 0.133 0.000 1.172 311 E HN 0.792 nan 8.360 nan 0.000 0.369 312 S N -0.528 115.111 115.700 -0.101 0.000 2.634 312 S HA 0.790 5.261 4.470 0.001 0.000 0.296 312 S C -0.203 174.343 174.600 -0.090 0.000 1.104 312 S CA -1.160 57.086 58.200 0.076 0.000 0.920 312 S CB 2.230 65.451 63.200 0.035 0.000 1.111 312 S HN 0.178 nan 8.310 nan 0.000 0.493 313 I N 1.828 122.377 120.570 -0.035 0.000 2.362 313 I HA 0.316 4.487 4.170 0.001 0.000 0.289 313 I C -0.056 175.894 176.117 -0.278 0.000 0.994 313 I CA -0.330 60.803 61.300 -0.278 0.000 1.158 313 I CB 1.012 38.689 38.000 -0.539 0.000 1.315 313 I HN 0.708 nan 8.210 nan 0.000 0.451 314 T N 7.235 121.641 114.554 -0.246 0.000 2.863 314 T HA 0.278 4.628 4.350 0.001 0.000 0.299 314 T C 1.001 175.647 174.700 -0.089 0.000 0.973 314 T CA -0.063 61.984 62.100 -0.088 0.000 0.994 314 T CB 0.148 68.984 68.868 -0.052 0.000 0.961 314 T HN 0.211 nan 8.240 nan 0.000 0.552 315 F N 1.661 121.744 119.950 0.222 0.000 2.084 315 F HA 0.261 4.789 4.527 0.001 0.000 0.283 315 F C 1.289 177.152 175.800 0.105 0.000 1.141 315 F CA 0.093 58.127 58.000 0.056 0.000 1.146 315 F CB -0.218 38.661 39.000 -0.200 0.000 1.035 315 F HN 0.288 nan 8.300 nan 0.000 0.485 316 L N 1.144 122.638 121.223 0.452 0.000 2.375 316 L HA 0.122 4.463 4.340 0.001 0.000 0.271 316 L C 1.341 178.343 176.870 0.220 0.000 1.107 316 L CA 0.012 55.045 54.840 0.321 0.000 0.806 316 L CB 1.164 43.479 42.059 0.427 0.000 1.146 316 L HN 0.219 nan 8.230 nan 0.000 0.447 317 K N 0.696 121.149 120.400 0.089 0.000 2.147 317 K HA -0.131 4.190 4.320 0.001 0.000 0.205 317 K C 0.381 176.915 176.600 -0.110 0.000 1.049 317 K CA 1.234 57.521 56.287 0.001 0.000 0.936 317 K CB 0.219 32.722 32.500 0.004 0.000 0.722 317 K HN 0.513 nan 8.250 nan 0.000 0.446 318 D N -0.648 119.568 120.400 -0.306 0.000 2.395 318 D HA 0.083 4.724 4.640 0.001 0.000 0.226 318 D C -0.938 174.960 176.300 -0.670 0.000 1.146 318 D CA 0.366 54.045 54.000 -0.536 0.000 0.830 318 D CB 0.201 40.557 40.800 -0.740 0.000 0.958 318 D HN -0.048 nan 8.370 nan 0.000 0.501 319 F N -0.182 119.749 119.950 -0.032 0.000 2.607 319 F HA 0.304 4.832 4.527 0.001 0.000 0.322 319 F C 0.162 175.853 175.800 -0.181 0.000 1.176 319 F CA -1.014 56.900 58.000 -0.143 0.000 0.977 319 F CB 1.765 40.681 39.000 -0.140 0.000 1.242 319 F HN -0.438 nan 8.300 nan 0.000 0.465 320 S N 2.174 117.822 115.700 -0.086 0.000 2.537 320 S HA 0.789 5.260 4.470 0.001 0.000 0.301 320 S C -1.615 172.837 174.600 -0.245 0.000 1.092 320 S CA -0.398 57.754 58.200 -0.080 0.000 1.048 320 S CB 0.809 63.982 63.200 -0.044 0.000 1.053 320 S HN 0.377 nan 8.310 nan 0.000 0.501 321 Y N 2.915 123.266 120.300 0.084 0.000 2.391 321 Y HA 0.442 4.992 4.550 0.001 0.000 0.341 321 Y C 0.405 176.544 175.900 0.399 0.000 0.965 321 Y CA -1.214 57.036 58.100 0.251 0.000 1.067 321 Y CB 1.226 39.940 38.460 0.423 0.000 1.199 321 Y HN 0.745 nan 8.280 nan 0.000 0.450 322 N N 0.481 119.448 118.700 0.445 0.000 2.741 322 N HA 0.438 5.178 4.740 0.001 0.000 0.310 322 N C 0.503 176.026 175.510 0.022 0.000 1.295 322 N CA -1.019 52.173 53.050 0.237 0.000 0.893 322 N CB 0.809 39.335 38.487 0.065 0.000 1.247 322 N HN 0.470 nan 8.380 nan 0.000 0.596 323 R N -0.549 119.592 120.500 -0.599 0.000 2.105 323 R HA -0.148 4.193 4.340 0.001 0.000 0.239 323 R C 1.533 177.776 176.300 -0.095 0.000 1.135 323 R CA 1.661 57.370 56.100 -0.651 0.000 0.967 323 R CB -0.238 29.643 30.300 -0.698 0.000 0.861 323 R HN 0.759 nan 8.270 nan 0.000 0.442 324 E N 0.542 120.734 120.200 -0.013 0.000 2.072 324 E HA -0.178 4.172 4.350 0.001 0.000 0.191 324 E C 1.215 177.935 176.600 0.199 0.000 0.985 324 E CA 1.356 57.803 56.400 0.080 0.000 0.801 324 E CB 0.153 29.892 29.700 0.064 0.000 0.750 324 E HN 0.239 nan 8.360 nan 0.000 0.452 325 D N -0.192 120.387 120.400 0.299 0.000 2.117 325 D HA -0.151 4.489 4.640 0.001 0.000 0.198 325 D C 1.686 178.211 176.300 0.374 0.000 0.982 325 D CA 0.775 55.032 54.000 0.429 0.000 0.828 325 D CB -0.290 40.774 40.800 0.441 0.000 0.967 325 D HN 0.192 nan 8.370 nan 0.000 0.464 326 F N 1.752 121.792 119.950 0.149 0.000 2.069 326 F HA -0.162 4.365 4.527 0.001 0.000 0.298 326 F C 2.566 178.357 175.800 -0.016 0.000 1.113 326 F CA 1.052 59.066 58.000 0.022 0.000 1.214 326 F CB -0.898 38.245 39.000 0.239 0.000 0.978 326 F HN -0.080 nan 8.300 nan 0.000 0.474 327 A N -0.335 122.632 122.820 0.243 0.000 1.940 327 A HA -0.225 4.096 4.320 0.001 0.000 0.219 327 A C 2.218 179.867 177.584 0.108 0.000 1.176 327 A CA 1.791 53.917 52.037 0.148 0.000 0.631 327 A CB -0.659 18.408 19.000 0.111 0.000 0.814 327 A HN 0.374 nan 8.150 nan 0.000 0.446 328 K N -0.468 120.015 120.400 0.137 0.000 2.148 328 K HA 0.026 4.346 4.320 0.001 0.000 0.204 328 K C 1.970 178.628 176.600 0.097 0.000 1.050 328 K CA 0.914 57.271 56.287 0.118 0.000 0.942 328 K CB -0.221 32.390 32.500 0.185 0.000 0.724 328 K HN 0.439 nan 8.250 nan 0.000 0.446 329 A N 0.299 123.171 122.820 0.087 0.000 2.206 329 A HA 0.127 4.448 4.320 0.001 0.000 0.211 329 A C 1.372 179.018 177.584 0.103 0.000 1.158 329 A CA 1.072 53.097 52.037 -0.021 0.000 0.761 329 A CB -0.182 18.310 19.000 -0.848 0.000 0.801 329 A HN 0.423 nan 8.150 nan 0.000 0.473 330 G N -2.306 106.553 108.800 0.098 0.000 2.175 330 G HA2 -0.092 3.869 3.960 0.001 0.000 0.182 330 G HA3 -0.092 3.869 3.960 0.001 0.000 0.182 330 G C -0.256 174.745 174.900 0.169 0.000 1.003 330 G CA -0.043 45.143 45.100 0.144 0.000 0.666 330 G HN 0.270 nan 8.290 nan 0.000 0.506 331 L N 1.340 122.670 121.223 0.179 0.000 2.379 331 L HA 0.622 4.963 4.340 0.001 0.000 0.269 331 L C 0.945 177.946 176.870 0.217 0.000 1.084 331 L CA -0.741 54.254 54.840 0.259 0.000 0.802 331 L CB 1.160 43.445 42.059 0.377 0.000 1.175 331 L HN 0.514 nan 8.230 nan 0.000 0.448 332 Q N 0.525 120.461 119.800 0.226 0.000 2.221 332 Q HA 0.400 4.740 4.340 0.001 0.000 0.242 332 Q C 0.868 176.983 176.000 0.192 0.000 0.940 332 Q CA -0.627 55.276 55.803 0.167 0.000 0.896 332 Q CB 1.337 30.150 28.738 0.124 0.000 1.226 332 Q HN 0.469 nan 8.270 nan 0.000 0.463 333 V N -1.560 118.432 119.914 0.130 0.000 2.594 333 V HA -0.220 3.900 4.120 0.001 0.000 0.253 333 V C 1.222 177.392 176.094 0.127 0.000 1.069 333 V CA 1.758 64.122 62.300 0.106 0.000 1.082 333 V CB -0.749 31.110 31.823 0.060 0.000 0.680 333 V HN 0.804 nan 8.190 nan 0.000 0.469 334 E N 0.012 120.298 120.200 0.143 0.000 2.338 334 E HA -0.020 4.331 4.350 0.001 0.000 0.197 334 E C 1.600 178.349 176.600 0.248 0.000 1.007 334 E CA 1.338 57.828 56.400 0.150 0.000 0.849 334 E CB -0.273 29.495 29.700 0.114 0.000 0.774 334 E HN 0.741 nan 8.360 nan 0.000 0.506 335 F N -0.199 119.808 119.950 0.095 0.000 2.453 335 F HA 0.247 4.775 4.527 0.001 0.000 0.284 335 F C 1.569 177.475 175.800 0.176 0.000 1.065 335 F CA 0.048 58.122 58.000 0.123 0.000 1.411 335 F CB -0.136 38.944 39.000 0.135 0.000 1.131 335 F HN -0.099 nan 8.300 nan 0.000 0.582 336 I N 0.654 121.320 120.570 0.160 0.000 2.127 336 I HA -0.362 3.808 4.170 0.001 0.000 0.241 336 I C 2.087 178.265 176.117 0.102 0.000 1.075 336 I CA 1.428 62.787 61.300 0.098 0.000 1.334 336 I CB -0.635 37.436 38.000 0.119 0.000 1.040 336 I HN 0.137 nan 8.210 nan 0.000 0.405 337 N N 0.701 119.444 118.700 0.071 0.000 2.069 337 N HA -0.134 4.606 4.740 0.001 0.000 0.191 337 N C -0.645 174.929 175.510 0.107 0.000 1.031 337 N CA 1.593 54.684 53.050 0.068 0.000 0.852 337 N CB -1.779 36.734 38.487 0.042 0.000 1.018 337 N HN 0.242 nan 8.380 nan 0.000 0.423 338 P HA -0.060 nan 4.420 nan 0.000 0.216 338 P C 1.558 178.899 177.300 0.069 0.000 1.150 338 P CA 0.874 64.031 63.100 0.094 0.000 0.837 338 P CB 0.007 31.780 31.700 0.122 0.000 0.786 339 I N -2.393 118.161 120.570 -0.025 0.000 2.179 339 I HA -0.257 3.913 4.170 0.001 0.000 0.242 339 I C 2.017 178.103 176.117 -0.051 0.000 1.088 339 I CA 1.552 62.801 61.300 -0.085 0.000 1.357 339 I CB -0.643 37.206 38.000 -0.252 0.000 1.051 339 I HN -0.139 nan 8.210 nan 0.000 0.409 340 F N 0.913 120.795 119.950 -0.113 0.000 2.259 340 F HA -0.175 4.352 4.527 0.001 0.000 0.298 340 F C 2.560 178.295 175.800 -0.108 0.000 1.088 340 F CA 1.474 59.416 58.000 -0.097 0.000 1.358 340 F CB -0.430 38.517 39.000 -0.088 0.000 1.040 340 F HN 0.065 nan 8.300 nan 0.000 0.505 341 E N 0.309 120.570 120.200 0.103 0.000 2.072 341 E HA -0.249 4.102 4.350 0.001 0.000 0.191 341 E C 2.053 178.643 176.600 -0.016 0.000 0.985 341 E CA 1.350 57.772 56.400 0.036 0.000 0.801 341 E CB -0.799 28.942 29.700 0.068 0.000 0.750 341 E HN 0.342 nan 8.360 nan 0.000 0.452 342 F N 0.718 120.600 119.950 -0.114 0.000 2.134 342 F HA -0.127 4.401 4.527 0.001 0.000 0.299 342 F C 2.214 177.884 175.800 -0.216 0.000 1.097 342 F CA 1.829 59.753 58.000 -0.127 0.000 1.264 342 F CB -0.625 38.324 39.000 -0.084 0.000 1.001 342 F HN -0.012 nan 8.300 nan 0.000 0.479 343 S N 0.787 116.258 115.700 -0.383 0.000 2.356 343 S HA -0.218 4.252 4.470 0.001 0.000 0.223 343 S C 2.125 176.100 174.600 -1.040 0.000 1.032 343 S CA 1.286 59.073 58.200 -0.687 0.000 1.005 343 S CB -0.513 62.319 63.200 -0.613 0.000 0.867 343 S HN 0.407 nan 8.310 nan 0.000 0.449 344 R N 1.211 121.100 120.500 -1.017 0.000 2.097 344 R HA -0.171 4.170 4.340 0.001 0.000 0.236 344 R C 2.427 178.489 176.300 -0.396 0.000 1.135 344 R CA 1.673 57.344 56.100 -0.716 0.000 0.934 344 R CB -0.619 29.506 30.300 -0.291 0.000 0.846 344 R HN 0.406 nan 8.270 nan 0.000 0.431 345 A N 0.441 123.066 122.820 -0.325 0.000 1.933 345 A HA -0.206 4.115 4.320 0.001 0.000 0.218 345 A C 2.073 179.478 177.584 -0.298 0.000 1.175 345 A CA 1.620 53.512 52.037 -0.241 0.000 0.628 345 A CB -0.425 18.471 19.000 -0.172 0.000 0.814 345 A HN 0.426 nan 8.150 nan 0.000 0.444 346 M N 0.273 119.587 119.600 -0.476 0.000 2.175 346 M HA -0.078 4.403 4.480 0.001 0.000 0.264 346 M C 1.806 177.967 176.300 -0.231 0.000 1.063 346 M CA 1.679 56.713 55.300 -0.444 0.000 1.119 346 M CB -0.586 31.602 32.600 -0.686 0.000 1.377 346 M HN 0.592 nan 8.290 nan 0.000 0.415 347 N N -0.058 118.515 118.700 -0.211 0.000 2.188 347 N HA -0.185 4.555 4.740 0.001 0.000 0.184 347 N C 1.438 176.938 175.510 -0.016 0.000 1.018 347 N CA 1.359 54.385 53.050 -0.039 0.000 0.858 347 N CB -0.032 38.492 38.487 0.062 0.000 0.989 347 N HN 0.539 nan 8.380 nan 0.000 0.426 348 E N 0.444 120.607 120.200 -0.062 0.000 2.209 348 E HA -0.120 4.231 4.350 0.001 0.000 0.196 348 E C 1.998 178.569 176.600 -0.049 0.000 0.993 348 E CA 0.607 56.981 56.400 -0.042 0.000 0.819 348 E CB 0.046 29.712 29.700 -0.057 0.000 0.745 348 E HN 0.425 nan 8.360 nan 0.000 0.477 349 L N 0.284 121.460 121.223 -0.079 0.000 2.217 349 L HA -0.104 4.237 4.340 0.001 0.000 0.211 349 L C 0.372 177.224 176.870 -0.030 0.000 1.107 349 L CA 0.317 55.105 54.840 -0.087 0.000 0.783 349 L CB -0.077 41.903 42.059 -0.132 0.000 0.919 349 L HN 0.130 nan 8.230 nan 0.000 0.442 350 Q N 0.752 120.564 119.800 0.020 0.000 2.454 350 Q HA -0.194 4.146 4.340 0.001 0.000 0.341 350 Q C -0.699 175.392 176.000 0.152 0.000 1.437 350 Q CA 0.514 56.377 55.803 0.101 0.000 0.935 350 Q CB -1.547 27.256 28.738 0.108 0.000 1.164 350 Q HN 0.184 nan 8.270 nan 0.000 0.373 351 L N 1.612 122.896 121.223 0.103 0.000 2.436 351 L HA 0.256 4.597 4.340 0.001 0.000 0.265 351 L C 1.108 178.147 176.870 0.282 0.000 1.168 351 L CA 0.262 55.145 54.840 0.072 0.000 0.815 351 L CB 0.618 42.392 42.059 -0.476 0.000 1.109 351 L HN 0.464 nan 8.230 nan 0.000 0.462 352 N N -0.502 118.370 118.700 0.287 0.000 2.563 352 N HA 0.214 4.954 4.740 0.001 0.000 0.288 352 N C 0.288 175.961 175.510 0.271 0.000 1.246 352 N CA -0.617 52.590 53.050 0.260 0.000 0.946 352 N CB 0.243 38.819 38.487 0.148 0.000 1.213 352 N HN 0.401 nan 8.380 nan 0.000 0.578 353 D N -0.233 120.264 120.400 0.162 0.000 2.149 353 D HA -0.186 4.455 4.640 0.001 0.000 0.194 353 D C 1.641 177.984 176.300 0.071 0.000 1.001 353 D CA 2.266 56.332 54.000 0.109 0.000 0.849 353 D CB -0.641 40.177 40.800 0.029 0.000 0.939 353 D HN 0.700 nan 8.370 nan 0.000 0.449 354 A N 0.787 123.592 122.820 -0.025 0.000 1.898 354 A HA -0.189 4.132 4.320 0.001 0.000 0.216 354 A C 2.126 179.607 177.584 -0.171 0.000 1.181 354 A CA 1.532 53.445 52.037 -0.207 0.000 0.620 354 A CB -0.484 18.154 19.000 -0.604 0.000 0.819 354 A HN 0.203 nan 8.150 nan 0.000 0.442 355 E N -1.196 118.965 120.200 -0.065 0.000 2.072 355 E HA -0.132 4.219 4.350 0.001 0.000 0.191 355 E C 1.664 178.259 176.600 -0.009 0.000 0.985 355 E CA 1.201 57.601 56.400 0.000 0.000 0.801 355 E CB -0.283 29.461 29.700 0.074 0.000 0.750 355 E HN 0.626 nan 8.360 nan 0.000 0.452 356 F N 0.981 120.946 119.950 0.024 0.000 2.102 356 F HA -0.199 4.328 4.527 0.001 0.000 0.298 356 F C 2.386 178.183 175.800 -0.004 0.000 1.105 356 F CA 1.295 59.300 58.000 0.008 0.000 1.239 356 F CB -0.594 38.395 39.000 -0.019 0.000 0.991 356 F HN 0.011 nan 8.300 nan 0.000 0.474 357 A N -0.122 122.800 122.820 0.170 0.000 1.902 357 A HA -0.150 4.171 4.320 0.001 0.000 0.217 357 A C 2.239 179.943 177.584 0.200 0.000 1.181 357 A CA 1.586 53.708 52.037 0.142 0.000 0.623 357 A CB -1.063 18.018 19.000 0.135 0.000 0.818 357 A HN 0.397 nan 8.150 nan 0.000 0.443 358 L N -0.797 120.509 121.223 0.139 0.000 2.044 358 L HA -0.107 4.233 4.340 0.001 0.000 0.205 358 L C 2.535 179.486 176.870 0.135 0.000 1.075 358 L CA 0.813 55.746 54.840 0.155 0.000 0.747 358 L CB -0.452 41.701 42.059 0.157 0.000 0.903 358 L HN 0.351 nan 8.230 nan 0.000 0.435 359 L N -0.317 120.971 121.223 0.109 0.000 2.079 359 L HA -0.266 4.075 4.340 0.001 0.000 0.210 359 L C 2.475 179.404 176.870 0.098 0.000 1.081 359 L CA 1.507 56.402 54.840 0.091 0.000 0.752 359 L CB -0.331 41.748 42.059 0.035 0.000 0.896 359 L HN 0.298 nan 8.230 nan 0.000 0.433 360 I N -0.605 120.040 120.570 0.126 0.000 2.202 360 I HA -0.247 3.923 4.170 0.001 0.000 0.242 360 I C 2.798 178.948 176.117 0.055 0.000 1.091 360 I CA 1.035 62.411 61.300 0.126 0.000 1.368 360 I CB -0.439 37.662 38.000 0.168 0.000 1.058 360 I HN 0.180 nan 8.210 nan 0.000 0.410 361 A N 1.325 124.152 122.820 0.011 0.000 1.892 361 A HA -0.219 4.101 4.320 0.001 0.000 0.218 361 A C 2.285 179.784 177.584 -0.143 0.000 1.188 361 A CA 1.758 53.629 52.037 -0.276 0.000 0.631 361 A CB -0.973 17.622 19.000 -0.676 0.000 0.822 361 A HN 0.396 nan 8.150 nan 0.000 0.447 362 I N -0.565 120.018 120.570 0.022 0.000 2.286 362 I HA -0.226 3.945 4.170 0.001 0.000 0.248 362 I C 2.818 178.995 176.117 0.099 0.000 1.115 362 I CA 1.521 62.909 61.300 0.148 0.000 1.392 362 I CB -0.247 37.862 38.000 0.182 0.000 1.065 362 I HN 0.437 nan 8.210 nan 0.000 0.418 363 S N 0.983 116.710 115.700 0.045 0.000 2.382 363 S HA -0.113 4.358 4.470 0.001 0.000 0.228 363 S C 2.028 176.617 174.600 -0.019 0.000 1.027 363 S CA 1.186 59.403 58.200 0.027 0.000 0.991 363 S CB -0.254 62.965 63.200 0.031 0.000 0.823 363 S HN 0.357 nan 8.310 nan 0.000 0.469 364 I N -0.090 120.406 120.570 -0.123 0.000 2.353 364 I HA -0.012 4.158 4.170 0.001 0.000 0.248 364 I C 0.295 176.262 176.117 -0.250 0.000 1.119 364 I CA 0.739 61.885 61.300 -0.256 0.000 1.417 364 I CB -0.181 37.517 38.000 -0.504 0.000 1.078 364 I HN 0.223 nan 8.210 nan 0.000 0.421 365 F N 1.436 121.408 119.950 0.036 0.000 2.752 365 F HA 0.178 4.705 4.527 0.001 0.000 0.332 365 F C 0.650 176.480 175.800 0.050 0.000 1.188 365 F CA -0.257 57.781 58.000 0.064 0.000 1.296 365 F CB -0.563 38.489 39.000 0.087 0.000 1.526 365 F HN -0.196 nan 8.300 nan 0.000 0.576 366 S N 0.813 116.609 115.700 0.160 0.000 2.415 366 S HA 0.410 4.881 4.470 0.001 0.000 0.313 366 S C 1.332 175.989 174.600 0.095 0.000 1.067 366 S CA -0.364 57.904 58.200 0.112 0.000 1.099 366 S CB 1.237 64.481 63.200 0.073 0.000 0.991 366 S HN 0.532 nan 8.310 nan 0.000 0.491 367 A N 2.727 125.596 122.820 0.081 0.000 2.076 367 A HA -0.148 4.172 4.320 0.001 0.000 0.220 367 A C 1.792 179.403 177.584 0.045 0.000 1.160 367 A CA 1.568 53.638 52.037 0.055 0.000 0.653 367 A CB -0.284 18.732 19.000 0.026 0.000 0.801 367 A HN 0.800 nan 8.150 nan 0.000 0.455 368 D N -0.943 119.485 120.400 0.046 0.000 2.340 368 D HA -0.018 4.623 4.640 0.001 0.000 0.220 368 D C 0.350 176.671 176.300 0.035 0.000 1.039 368 D CA -0.228 53.794 54.000 0.037 0.000 0.866 368 D CB -0.268 40.553 40.800 0.036 0.000 0.913 368 D HN 0.051 nan 8.370 nan 0.000 0.523 369 R N 1.507 122.032 120.500 0.041 0.000 2.756 369 R HA 0.218 4.559 4.340 0.001 0.000 0.264 369 R C -2.157 174.162 176.300 0.033 0.000 1.026 369 R CA -1.763 54.360 56.100 0.038 0.000 1.121 369 R CB -1.085 29.242 30.300 0.045 0.000 0.999 369 R HN 0.114 nan 8.270 nan 0.000 0.449 370 P HA -0.005 nan 4.420 nan 0.000 0.262 370 P C -0.218 177.097 177.300 0.026 0.000 1.182 370 P CA 0.415 63.531 63.100 0.027 0.000 0.761 370 P CB 0.336 32.053 31.700 0.029 0.000 0.795 371 N N -0.918 117.794 118.700 0.020 0.000 2.901 371 N HA -0.117 4.623 4.740 0.001 0.000 0.248 371 N C -0.654 174.864 175.510 0.014 0.000 1.044 371 N CA 0.378 53.438 53.050 0.016 0.000 0.847 371 N CB -1.701 36.796 38.487 0.017 0.000 1.127 371 N HN 0.177 nan 8.380 nan 0.000 0.562 372 V N 1.751 121.675 119.914 0.017 0.000 2.508 372 V HA 0.010 4.131 4.120 0.001 0.000 0.281 372 V C 1.652 177.752 176.094 0.009 0.000 1.041 372 V CA 0.505 62.814 62.300 0.016 0.000 1.016 372 V CB 1.825 33.664 31.823 0.027 0.000 0.984 372 V HN 0.284 nan 8.190 nan 0.000 0.478 373 Q N 3.146 122.947 119.800 0.002 0.000 2.013 373 Q HA -0.052 4.288 4.340 0.001 0.000 0.195 373 Q C 0.760 176.759 176.000 -0.002 0.000 0.974 373 Q CA 0.803 56.604 55.803 -0.002 0.000 0.826 373 Q CB 0.170 28.903 28.738 -0.008 0.000 0.895 373 Q HN 0.793 nan 8.270 nan 0.000 0.448 374 D N 0.813 121.209 120.400 -0.006 0.000 2.619 374 D HA 0.040 4.680 4.640 0.001 0.000 0.224 374 D C 0.579 176.878 176.300 -0.001 0.000 1.133 374 D CA 0.138 54.133 54.000 -0.008 0.000 1.017 374 D CB 0.425 41.215 40.800 -0.017 0.000 1.077 374 D HN 0.292 nan 8.370 nan 0.000 0.503 375 Q N 0.598 120.399 119.800 0.002 0.000 2.050 375 Q HA -0.178 4.162 4.340 0.001 0.000 0.202 375 Q C 1.852 177.847 176.000 -0.009 0.000 0.980 375 Q CA 0.892 56.699 55.803 0.006 0.000 0.840 375 Q CB 0.120 28.863 28.738 0.009 0.000 0.898 375 Q HN 0.397 nan 8.270 nan 0.000 0.424 376 L N 1.020 122.236 121.223 -0.012 0.000 1.990 376 L HA -0.291 4.050 4.340 0.001 0.000 0.213 376 L C 2.397 179.242 176.870 -0.042 0.000 1.072 376 L CA 2.148 56.975 54.840 -0.022 0.000 0.755 376 L CB -0.559 41.492 42.059 -0.013 0.000 0.889 376 L HN 0.165 nan 8.230 nan 0.000 0.432 377 Q N -0.860 118.918 119.800 -0.037 0.000 2.079 377 Q HA -0.119 4.221 4.340 0.001 0.000 0.200 377 Q C 2.071 178.027 176.000 -0.073 0.000 0.974 377 Q CA 2.362 58.132 55.803 -0.054 0.000 0.840 377 Q CB -0.562 28.150 28.738 -0.043 0.000 0.898 377 Q HN 0.424 nan 8.270 nan 0.000 0.430 378 V N 1.000 120.899 119.914 -0.026 0.000 2.332 378 V HA -0.275 3.845 4.120 0.001 0.000 0.248 378 V C 2.327 178.399 176.094 -0.036 0.000 1.055 378 V CA 2.299 64.618 62.300 0.031 0.000 1.038 378 V CB -0.738 31.151 31.823 0.110 0.000 0.651 378 V HN 0.543 nan 8.190 nan 0.000 0.450 379 E N 0.095 120.239 120.200 -0.094 0.000 2.077 379 E HA -0.251 4.099 4.350 0.001 0.000 0.193 379 E C 2.532 178.880 176.600 -0.421 0.000 0.989 379 E CA 1.008 57.256 56.400 -0.254 0.000 0.800 379 E CB -0.152 29.417 29.700 -0.219 0.000 0.746 379 E HN 0.313 nan 8.360 nan 0.000 0.452 380 R N 0.671 121.030 120.500 -0.236 0.000 2.091 380 R HA -0.147 4.194 4.340 0.001 0.000 0.238 380 R C 2.408 178.614 176.300 -0.157 0.000 1.136 380 R CA 1.232 57.238 56.100 -0.157 0.000 0.959 380 R CB -0.557 29.691 30.300 -0.086 0.000 0.856 380 R HN 0.315 nan 8.270 nan 0.000 0.437 381 L N 0.381 121.471 121.223 -0.221 0.000 2.056 381 L HA -0.174 4.166 4.340 0.001 0.000 0.207 381 L C 2.878 179.666 176.870 -0.137 0.000 1.078 381 L CA 1.477 56.123 54.840 -0.323 0.000 0.749 381 L CB -0.531 41.096 42.059 -0.720 0.000 0.901 381 L HN 0.307 nan 8.230 nan 0.000 0.433 382 Q N -0.293 119.485 119.800 -0.035 0.000 2.096 382 Q HA -0.256 4.085 4.340 0.001 0.000 0.204 382 Q C 2.099 178.280 176.000 0.302 0.000 0.982 382 Q CA 1.866 57.818 55.803 0.248 0.000 0.850 382 Q CB -0.093 28.748 28.738 0.171 0.000 0.901 382 Q HN 0.628 nan 8.270 nan 0.000 0.422 383 H N -1.098 118.038 119.070 0.110 0.000 2.423 383 H HA -0.089 4.467 4.556 0.001 0.000 0.297 383 H C 2.380 177.730 175.328 0.036 0.000 1.075 383 H CA 1.365 57.464 56.048 0.085 0.000 1.342 383 H CB 0.113 29.905 29.762 0.050 0.000 1.395 383 H HN 0.497 nan 8.280 nan 0.000 0.530 384 T N -1.050 113.532 114.554 0.046 0.000 2.788 384 T HA -0.219 4.131 4.350 0.001 0.000 0.268 384 T C 1.649 176.248 174.700 -0.168 0.000 1.044 384 T CA 1.209 63.225 62.100 -0.140 0.000 1.139 384 T CB -0.604 68.059 68.868 -0.342 0.000 0.867 384 T HN 0.340 nan 8.240 nan 0.000 0.454 385 Y N 1.237 121.602 120.300 0.108 0.000 2.263 385 Y HA 0.128 4.678 4.550 0.001 0.000 0.292 385 Y C 2.888 178.894 175.900 0.177 0.000 1.130 385 Y CA 0.295 58.479 58.100 0.141 0.000 1.179 385 Y CB -0.817 37.751 38.460 0.180 0.000 0.998 385 Y HN 0.048 nan 8.280 nan 0.000 0.532 386 V N 0.292 120.415 119.914 0.348 0.000 2.255 386 V HA -0.314 3.806 4.120 0.001 0.000 0.247 386 V C 2.136 178.383 176.094 0.255 0.000 1.051 386 V CA 2.202 64.710 62.300 0.347 0.000 1.018 386 V CB -0.568 31.460 31.823 0.343 0.000 0.641 386 V HN 0.408 nan 8.190 nan 0.000 0.445 387 E N -0.099 120.195 120.200 0.156 0.000 2.077 387 E HA -0.215 4.136 4.350 0.001 0.000 0.193 387 E C 2.328 178.950 176.600 0.038 0.000 0.989 387 E CA 1.335 57.776 56.400 0.068 0.000 0.800 387 E CB -0.332 29.385 29.700 0.029 0.000 0.746 387 E HN 0.600 nan 8.360 nan 0.000 0.452 388 A N 1.010 123.867 122.820 0.061 0.000 1.902 388 A HA -0.178 4.143 4.320 0.001 0.000 0.217 388 A C 2.136 179.801 177.584 0.135 0.000 1.181 388 A CA 1.063 53.144 52.037 0.074 0.000 0.623 388 A CB -0.519 18.519 19.000 0.064 0.000 0.818 388 A HN 0.242 nan 8.150 nan 0.000 0.443 389 L N -0.746 120.584 121.223 0.180 0.000 2.083 389 L HA -0.167 4.173 4.340 0.001 0.000 0.209 389 L C 2.294 179.246 176.870 0.137 0.000 1.083 389 L CA 2.652 57.634 54.840 0.237 0.000 0.752 389 L CB -0.837 41.427 42.059 0.343 0.000 0.899 389 L HN 0.652 nan 8.230 nan 0.000 0.433 390 H N -1.149 117.714 119.070 -0.346 0.000 2.293 390 H HA -0.144 4.413 4.556 0.001 0.000 0.300 390 H C 2.084 177.207 175.328 -0.342 0.000 1.082 390 H CA 1.052 56.577 56.048 -0.873 0.000 1.308 390 H CB 0.233 29.316 29.762 -1.133 0.000 1.375 390 H HN 0.481 nan 8.280 nan 0.000 0.495 391 A N 0.202 122.939 122.820 -0.138 0.000 1.933 391 A HA -0.236 4.085 4.320 0.001 0.000 0.218 391 A C 2.231 179.806 177.584 -0.015 0.000 1.175 391 A CA 1.584 53.545 52.037 -0.126 0.000 0.628 391 A CB -1.155 17.796 19.000 -0.082 0.000 0.814 391 A HN 0.702 nan 8.150 nan 0.000 0.444 392 Y N 0.361 120.650 120.300 -0.018 0.000 2.163 392 Y HA -0.141 4.409 4.550 0.001 0.000 0.288 392 Y C 2.311 178.256 175.900 0.075 0.000 1.136 392 Y CA 1.977 60.096 58.100 0.031 0.000 1.147 392 Y CB -0.204 38.296 38.460 0.066 0.000 0.987 392 Y HN 0.056 nan 8.280 nan 0.000 0.509 393 V N -0.528 119.524 119.914 0.229 0.000 2.759 393 V HA -0.249 3.871 4.120 0.001 0.000 0.256 393 V C 2.195 178.346 176.094 0.094 0.000 1.080 393 V CA 1.951 64.392 62.300 0.234 0.000 1.101 393 V CB -0.687 31.348 31.823 0.353 0.000 0.698 393 V HN 0.391 nan 8.190 nan 0.000 0.477 394 S N -0.344 115.361 115.700 0.010 0.000 2.453 394 S HA 0.061 4.532 4.470 0.001 0.000 0.231 394 S C 1.763 176.293 174.600 -0.118 0.000 1.005 394 S CA 1.070 59.240 58.200 -0.050 0.000 0.949 394 S CB -0.110 63.025 63.200 -0.108 0.000 0.774 394 S HN 0.548 nan 8.310 nan 0.000 0.510 395 I N -0.018 120.447 120.570 -0.174 0.000 2.585 395 I HA -0.054 4.116 4.170 0.001 0.000 0.254 395 I C 2.345 178.332 176.117 -0.217 0.000 1.129 395 I CA 0.877 62.048 61.300 -0.215 0.000 1.455 395 I CB -0.251 37.585 38.000 -0.273 0.000 1.111 395 I HN 0.393 nan 8.210 nan 0.000 0.433 396 H N 0.254 119.070 119.070 -0.424 0.000 2.436 396 H HA -0.002 4.555 4.556 0.001 0.000 0.294 396 H C 0.302 175.277 175.328 -0.588 0.000 1.048 396 H CA 0.751 56.498 56.048 -0.501 0.000 1.353 396 H CB 0.458 29.907 29.762 -0.521 0.000 1.414 396 H HN 0.258 nan 8.280 nan 0.000 0.536 397 H N 0.217 119.207 119.070 -0.133 0.000 2.379 397 H HA 0.149 4.705 4.556 0.001 0.000 0.229 397 H C -1.940 173.299 175.328 -0.148 0.000 1.423 397 H CA -1.650 54.301 56.048 -0.162 0.000 1.375 397 H CB 1.278 30.947 29.762 -0.154 0.000 1.592 397 H HN 0.502 nan 8.280 nan 0.000 0.507 398 P HA -0.089 nan 4.420 nan 0.000 0.233 398 P C 0.653 177.711 177.300 -0.404 0.000 1.167 398 P CA 1.008 63.903 63.100 -0.341 0.000 0.770 398 P CB 0.475 31.861 31.700 -0.523 0.000 0.837 399 H N -1.062 118.032 119.070 0.041 0.000 2.486 399 H HA 0.306 4.863 4.556 0.001 0.000 0.284 399 H C -0.331 175.017 175.328 0.033 0.000 1.103 399 H CA -0.165 55.902 56.048 0.031 0.000 1.089 399 H CB 0.456 30.232 29.762 0.022 0.000 1.603 399 H HN 0.136 nan 8.280 nan 0.000 0.557 400 D N 1.244 121.705 120.400 0.101 0.000 2.381 400 D HA 0.024 4.665 4.640 0.001 0.000 0.245 400 D C 1.167 177.500 176.300 0.056 0.000 1.297 400 D CA -0.413 53.623 54.000 0.060 0.000 0.931 400 D CB 0.762 41.570 40.800 0.014 0.000 1.334 400 D HN 0.260 nan 8.370 nan 0.000 0.535 401 R N 2.381 122.924 120.500 0.071 0.000 2.357 401 R HA 0.049 4.389 4.340 0.001 0.000 0.202 401 R C 0.665 177.016 176.300 0.084 0.000 1.047 401 R CA 0.220 56.381 56.100 0.101 0.000 1.034 401 R CB -0.122 30.239 30.300 0.102 0.000 0.875 401 R HN 0.367 nan 8.270 nan 0.000 0.473 402 L N 0.026 121.268 121.223 0.031 0.000 2.375 402 L HA 0.042 4.383 4.340 0.001 0.000 0.215 402 L C 2.263 179.115 176.870 -0.029 0.000 1.108 402 L CA 0.210 55.047 54.840 -0.006 0.000 0.830 402 L CB -0.139 41.903 42.059 -0.028 0.000 0.959 402 L HN 0.121 nan 8.230 nan 0.000 0.457 403 M N -0.800 118.778 119.600 -0.037 0.000 2.108 403 M HA -0.257 4.224 4.480 0.001 0.000 0.261 403 M C 2.326 178.643 176.300 0.028 0.000 1.066 403 M CA 1.856 57.102 55.300 -0.091 0.000 1.107 403 M CB -1.112 31.331 32.600 -0.261 0.000 1.356 403 M HN 0.212 nan 8.290 nan 0.000 0.406 404 F N 2.595 122.523 119.950 -0.037 0.000 2.046 404 F HA -0.131 4.396 4.527 0.001 0.000 0.297 404 F C -0.711 175.045 175.800 -0.074 0.000 1.123 404 F CA 1.635 59.612 58.000 -0.037 0.000 1.199 404 F CB -2.179 36.772 39.000 -0.082 0.000 0.972 404 F HN 0.090 nan 8.300 nan 0.000 0.474 405 P HA -0.165 nan 4.420 nan 0.000 0.218 405 P C 1.463 178.599 177.300 -0.273 0.000 1.149 405 P CA 1.797 64.618 63.100 -0.465 0.000 0.817 405 P CB -0.310 31.234 31.700 -0.260 0.000 0.785 406 R N -0.863 119.534 120.500 -0.171 0.000 2.096 406 R HA -0.023 4.318 4.340 0.001 0.000 0.235 406 R C 2.625 178.849 176.300 -0.126 0.000 1.127 406 R CA 1.502 57.525 56.100 -0.128 0.000 0.968 406 R CB -0.678 29.556 30.300 -0.109 0.000 0.861 406 R HN 0.229 nan 8.270 nan 0.000 0.440 407 M N 0.305 119.826 119.600 -0.130 0.000 2.086 407 M HA -0.169 4.312 4.480 0.001 0.000 0.261 407 M C 2.165 178.401 176.300 -0.107 0.000 1.067 407 M CA 1.639 56.877 55.300 -0.103 0.000 1.116 407 M CB -0.219 32.358 32.600 -0.038 0.000 1.348 407 M HN 0.142 nan 8.290 nan 0.000 0.407 408 L N -0.457 120.650 121.223 -0.193 0.000 2.131 408 L HA -0.202 4.139 4.340 0.001 0.000 0.210 408 L C 2.434 179.242 176.870 -0.103 0.000 1.092 408 L CA 0.658 55.396 54.840 -0.170 0.000 0.759 408 L CB -0.531 41.338 42.059 -0.316 0.000 0.903 408 L HN 0.398 nan 8.230 nan 0.000 0.435 409 M N -0.714 118.822 119.600 -0.107 0.000 2.476 409 M HA -0.090 4.390 4.480 0.001 0.000 0.262 409 M C 1.966 178.263 176.300 -0.005 0.000 1.079 409 M CA 1.183 56.448 55.300 -0.058 0.000 1.104 409 M CB -0.732 31.830 32.600 -0.064 0.000 1.409 409 M HN 0.119 nan 8.290 nan 0.000 0.467 410 K N 0.338 120.744 120.400 0.010 0.000 2.211 410 K HA -0.018 4.303 4.320 0.001 0.000 0.203 410 K C 1.902 178.575 176.600 0.121 0.000 1.050 410 K CA 0.790 57.141 56.287 0.106 0.000 0.945 410 K CB -0.382 32.175 32.500 0.095 0.000 0.732 410 K HN 0.249 nan 8.250 nan 0.000 0.451 411 L N 0.607 121.863 121.223 0.054 0.000 2.127 411 L HA -0.149 4.191 4.340 0.001 0.000 0.211 411 L C 2.298 179.178 176.870 0.018 0.000 1.089 411 L CA 1.155 56.017 54.840 0.037 0.000 0.757 411 L CB -0.968 41.108 42.059 0.028 0.000 0.899 411 L HN -0.138 nan 8.230 nan 0.000 0.434 412 V N -1.542 118.381 119.914 0.015 0.000 2.307 412 V HA -0.237 3.883 4.120 0.001 0.000 0.245 412 V C 2.428 178.525 176.094 0.005 0.000 1.045 412 V CA 1.785 64.089 62.300 0.007 0.000 1.024 412 V CB -0.746 31.078 31.823 0.002 0.000 0.651 412 V HN 0.414 nan 8.190 nan 0.000 0.449 413 S N 0.202 115.918 115.700 0.027 0.000 2.368 413 S HA -0.113 4.358 4.470 0.001 0.000 0.225 413 S C 1.935 176.476 174.600 -0.098 0.000 1.030 413 S CA 1.421 59.633 58.200 0.019 0.000 0.999 413 S CB -0.422 62.866 63.200 0.148 0.000 0.844 413 S HN 0.450 nan 8.310 nan 0.000 0.459 414 L N 0.916 122.054 121.223 -0.143 0.000 2.127 414 L HA -0.113 4.227 4.340 0.001 0.000 0.211 414 L C 2.732 179.525 176.870 -0.127 0.000 1.089 414 L CA 0.903 55.597 54.840 -0.243 0.000 0.757 414 L CB -0.378 41.585 42.059 -0.159 0.000 0.899 414 L HN 0.189 nan 8.230 nan 0.000 0.434 415 R N -0.519 119.944 120.500 -0.062 0.000 2.075 415 R HA -0.073 4.267 4.340 0.001 0.000 0.232 415 R C 2.241 178.522 176.300 -0.032 0.000 1.126 415 R CA 1.571 57.651 56.100 -0.034 0.000 0.963 415 R CB -1.117 29.175 30.300 -0.013 0.000 0.858 415 R HN 0.315 nan 8.270 nan 0.000 0.435 416 T N 2.046 116.582 114.554 -0.031 0.000 2.708 416 T HA -0.064 4.287 4.350 0.001 0.000 0.266 416 T C 2.072 176.767 174.700 -0.009 0.000 1.037 416 T CA 0.967 63.058 62.100 -0.016 0.000 1.146 416 T CB -0.221 68.644 68.868 -0.005 0.000 0.865 416 T HN 0.086 nan 8.240 nan 0.000 0.435 417 L N 0.906 122.106 121.223 -0.038 0.000 2.079 417 L HA -0.127 4.213 4.340 0.001 0.000 0.210 417 L C 2.837 179.741 176.870 0.058 0.000 1.081 417 L CA 1.068 55.916 54.840 0.013 0.000 0.752 417 L CB -0.526 41.450 42.059 -0.138 0.000 0.896 417 L HN 0.252 nan 8.230 nan 0.000 0.433 418 S N -1.186 114.503 115.700 -0.018 0.000 2.370 418 S HA -0.252 4.218 4.470 0.001 0.000 0.226 418 S C 2.321 176.914 174.600 -0.012 0.000 1.033 418 S CA 1.820 60.008 58.200 -0.022 0.000 1.011 418 S CB -0.235 62.947 63.200 -0.031 0.000 0.852 418 S HN 0.504 nan 8.310 nan 0.000 0.457 419 S N 0.087 115.775 115.700 -0.020 0.000 2.368 419 S HA -0.053 4.418 4.470 0.001 0.000 0.224 419 S C 1.836 176.396 174.600 -0.066 0.000 1.029 419 S CA 1.443 59.620 58.200 -0.039 0.000 0.988 419 S CB -0.516 62.667 63.200 -0.029 0.000 0.838 419 S HN 0.383 nan 8.310 nan 0.000 0.462 420 V N 2.320 122.217 119.914 -0.028 0.000 2.490 420 V HA -0.153 3.967 4.120 0.001 0.000 0.250 420 V C 2.497 178.426 176.094 -0.276 0.000 1.061 420 V CA 2.074 64.353 62.300 -0.034 0.000 1.064 420 V CB -1.007 30.899 31.823 0.139 0.000 0.670 420 V HN 0.699 nan 8.190 nan 0.000 0.461 421 H N 0.099 118.861 119.070 -0.513 0.000 2.387 421 H HA -0.125 4.431 4.556 0.001 0.000 0.299 421 H C 2.398 177.369 175.328 -0.595 0.000 1.090 421 H CA 1.767 57.233 56.048 -0.970 0.000 1.332 421 H CB 0.180 29.511 29.762 -0.719 0.000 1.386 421 H HN 0.429 nan 8.280 nan 0.000 0.516 422 S N 0.463 115.922 115.700 -0.403 0.000 2.399 422 S HA -0.126 4.344 4.470 0.001 0.000 0.231 422 S C 1.904 176.359 174.600 -0.241 0.000 1.022 422 S CA 1.373 59.388 58.200 -0.308 0.000 0.983 422 S CB -0.078 63.037 63.200 -0.142 0.000 0.803 422 S HN 0.575 nan 8.310 nan 0.000 0.480 423 E N 0.702 120.775 120.200 -0.213 0.000 2.107 423 E HA -0.180 4.171 4.350 0.001 0.000 0.191 423 E C 2.174 178.721 176.600 -0.089 0.000 0.982 423 E CA 0.908 57.253 56.400 -0.091 0.000 0.809 423 E CB -0.126 29.534 29.700 -0.067 0.000 0.756 423 E HN 0.344 nan 8.360 nan 0.000 0.459 424 Q N 0.984 120.607 119.800 -0.294 0.000 2.084 424 Q HA -0.146 4.194 4.340 0.001 0.000 0.202 424 Q C 2.048 177.903 176.000 -0.242 0.000 0.978 424 Q CA 1.486 57.111 55.803 -0.295 0.000 0.844 424 Q CB -0.210 28.181 28.738 -0.578 0.000 0.898 424 Q HN 0.129 nan 8.270 nan 0.000 0.426 425 V N 0.458 120.150 119.914 -0.369 0.000 2.427 425 V HA -0.172 3.948 4.120 0.001 0.000 0.248 425 V C 1.987 178.062 176.094 -0.031 0.000 1.051 425 V CA 1.735 63.911 62.300 -0.206 0.000 1.048 425 V CB -0.741 30.925 31.823 -0.261 0.000 0.666 425 V HN 0.423 nan 8.190 nan 0.000 0.456 426 F N 1.594 121.454 119.950 -0.150 0.000 2.113 426 F HA -0.062 4.465 4.527 0.001 0.000 0.297 426 F C 2.320 178.079 175.800 -0.067 0.000 1.103 426 F CA 1.244 59.191 58.000 -0.089 0.000 1.248 426 F CB -0.586 38.361 39.000 -0.087 0.000 0.999 426 F HN 0.076 nan 8.300 nan 0.000 0.475 427 A N 0.127 122.905 122.820 -0.069 0.000 1.978 427 A HA -0.180 4.141 4.320 0.001 0.000 0.220 427 A C 2.024 179.508 177.584 -0.167 0.000 1.170 427 A CA 1.700 53.657 52.037 -0.134 0.000 0.636 427 A CB -1.063 17.920 19.000 -0.029 0.000 0.810 427 A HN 0.400 nan 8.150 nan 0.000 0.448 428 L N -0.450 120.701 121.223 -0.121 0.000 2.141 428 L HA -0.061 4.279 4.340 0.001 0.000 0.209 428 L C 2.523 179.310 176.870 -0.138 0.000 1.094 428 L CA 1.410 56.191 54.840 -0.099 0.000 0.763 428 L CB -0.891 41.162 42.059 -0.010 0.000 0.908 428 L HN 0.368 nan 8.230 nan 0.000 0.437 429 R N -1.100 119.281 120.500 -0.198 0.000 2.082 429 R HA -0.147 4.194 4.340 0.001 0.000 0.234 429 R C 2.117 178.270 176.300 -0.245 0.000 1.136 429 R CA 1.115 57.082 56.100 -0.222 0.000 0.935 429 R CB -0.533 29.574 30.300 -0.321 0.000 0.842 429 R HN 0.238 nan 8.270 nan 0.000 0.430 430 L N 1.225 122.238 121.223 -0.350 0.000 2.013 430 L HA -0.250 4.090 4.340 0.001 0.000 0.212 430 L C 2.145 178.915 176.870 -0.166 0.000 1.073 430 L CA 1.908 56.592 54.840 -0.261 0.000 0.753 430 L CB -0.893 40.999 42.059 -0.279 0.000 0.890 430 L HN 0.370 nan 8.230 nan 0.000 0.432 431 Q N -1.126 118.581 119.800 -0.156 0.000 2.488 431 Q HA -0.110 4.230 4.340 0.001 0.000 0.211 431 Q C 0.135 176.060 176.000 -0.126 0.000 0.967 431 Q CA 0.095 55.822 55.803 -0.128 0.000 0.926 431 Q CB 0.112 28.772 28.738 -0.130 0.000 0.992 431 Q HN 0.325 nan 8.270 nan 0.000 0.506 432 D N 0.444 120.770 120.400 -0.123 0.000 2.983 432 D HA -0.144 4.496 4.640 0.001 0.000 0.225 432 D C -0.823 175.409 176.300 -0.113 0.000 1.174 432 D CA 1.066 55.006 54.000 -0.101 0.000 0.831 432 D CB -0.501 40.249 40.800 -0.082 0.000 1.104 432 D HN 0.148 nan 8.370 nan 0.000 0.421 433 K N 1.101 121.407 120.400 -0.157 0.000 2.292 433 K HA 0.191 4.511 4.320 0.001 0.000 0.290 433 K C 0.245 176.786 176.600 -0.099 0.000 1.083 433 K CA 0.042 56.187 56.287 -0.238 0.000 0.918 433 K CB 0.632 32.859 32.500 -0.455 0.000 1.089 433 K HN 0.047 nan 8.250 nan 0.000 0.473 434 K N 2.509 122.898 120.400 -0.018 0.000 2.218 434 K HA 0.268 4.589 4.320 0.001 0.000 0.276 434 K C -0.165 176.571 176.600 0.227 0.000 1.022 434 K CA -0.379 55.957 56.287 0.081 0.000 0.946 434 K CB 0.699 33.233 32.500 0.057 0.000 1.000 434 K HN 0.314 nan 8.250 nan 0.000 0.468 435 L N 4.704 126.063 121.223 0.227 0.000 2.436 435 L HA 0.282 4.622 4.340 0.001 0.000 0.265 435 L C -1.659 175.300 176.870 0.148 0.000 1.168 435 L CA -1.927 53.066 54.840 0.254 0.000 0.815 435 L CB 0.259 42.460 42.059 0.236 0.000 1.109 435 L HN 0.531 nan 8.230 nan 0.000 0.462 436 P HA 0.100 nan 4.420 nan 0.000 0.271 436 P C -2.331 174.970 177.300 0.002 0.000 1.244 436 P CA -1.245 61.876 63.100 0.034 0.000 0.793 436 P CB -0.058 31.633 31.700 -0.014 0.000 0.984 437 P HA -0.144 nan 4.420 nan 0.000 0.215 437 P C 1.728 178.991 177.300 -0.060 0.000 1.153 437 P CA 0.893 63.978 63.100 -0.024 0.000 0.853 437 P CB -0.184 31.502 31.700 -0.023 0.000 0.788 438 L N -0.821 120.344 121.223 -0.096 0.000 2.027 438 L HA -0.115 4.226 4.340 0.001 0.000 0.206 438 L C 2.167 178.890 176.870 -0.244 0.000 1.074 438 L CA 1.797 56.547 54.840 -0.150 0.000 0.745 438 L CB -1.403 40.559 42.059 -0.161 0.000 0.898 438 L HN -0.131 nan 8.230 nan 0.000 0.433 439 L N -1.475 119.585 121.223 -0.271 0.000 2.093 439 L HA -0.138 4.203 4.340 0.001 0.000 0.208 439 L C 2.655 179.422 176.870 -0.172 0.000 1.085 439 L CA 1.298 55.878 54.840 -0.432 0.000 0.755 439 L CB -0.939 40.951 42.059 -0.281 0.000 0.904 439 L HN 0.336 nan 8.230 nan 0.000 0.435 440 S N -0.089 115.594 115.700 -0.029 0.000 2.368 440 S HA -0.240 4.230 4.470 0.001 0.000 0.224 440 S C 1.972 176.587 174.600 0.024 0.000 1.029 440 S CA 1.606 59.839 58.200 0.055 0.000 0.988 440 S CB -0.105 63.126 63.200 0.052 0.000 0.838 440 S HN 0.504 nan 8.310 nan 0.000 0.462 441 E N 0.725 120.904 120.200 -0.035 0.000 2.077 441 E HA -0.173 4.178 4.350 0.001 0.000 0.193 441 E C 2.091 178.670 176.600 -0.035 0.000 0.989 441 E CA 1.687 58.068 56.400 -0.032 0.000 0.800 441 E CB -0.370 29.299 29.700 -0.052 0.000 0.746 441 E HN 0.837 nan 8.360 nan 0.000 0.452 442 I N -2.744 117.750 120.570 -0.126 0.000 2.584 442 I HA -0.031 4.139 4.170 0.001 0.000 0.255 442 I C 1.546 177.716 176.117 0.089 0.000 1.145 442 I CA 0.500 61.722 61.300 -0.130 0.000 1.462 442 I CB -0.229 37.562 38.000 -0.347 0.000 1.102 442 I HN 0.071 nan 8.210 nan 0.000 0.433 443 W N 1.326 122.663 121.300 0.062 0.000 2.792 443 W HA 0.304 4.965 4.660 0.001 0.000 0.262 443 W C 0.523 177.072 176.519 0.051 0.000 1.212 443 W CA -0.383 57.011 57.345 0.082 0.000 1.433 443 W CB -0.597 28.943 29.460 0.132 0.000 1.004 443 W HN 0.002 nan 8.180 nan 0.000 0.608 444 D N 0.923 121.476 120.400 0.255 0.000 2.372 444 D HA 0.154 4.794 4.640 0.001 0.000 0.243 444 D C 0.657 177.031 176.300 0.123 0.000 1.121 444 D CA 0.379 54.475 54.000 0.161 0.000 0.898 444 D CB 2.338 43.209 40.800 0.118 0.000 1.202 444 D HN -0.357 nan 8.370 nan 0.000 0.428 445 V N 0.000 119.977 119.914 0.105 0.000 2.409 445 V HA 0.000 4.120 4.120 0.001 0.000 0.244 445 V CA 0.000 62.349 62.300 0.082 0.000 1.235 445 V CB 0.000 31.870 31.823 0.079 0.000 1.184 445 V HN 0.000 nan 8.190 nan 0.000 0.556