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 2qcd_1_A DATA FIRST_RESID 222 DATA SEQUENCE AMELSFGARA ELPRIHPVAS KLLRLMQKKE TNLCLSADVS LARELLQLAD DATA SEQUENCE ALGPSICMLK THVDILNDFT LDVMKELITL AKXHEFLIFE DRKFADIGNT DATA SEQUENCE VKKQYEGGIF KIASWADLVN AHVVPGSGVV KGLQEVGLPL HRGCLLIAEM DATA SEQUENCE SSTGSLATGD YTRAAVRMAE EHSEFVVGFI SGSRVSMKPE FLHLTPGVQL DATA SEQUENCE EAGGDNLGQQ YNSPQEVIGK RGSDIIIVGR GIISAADRLE AAEMYRKAAW DATA SEQUENCE EAYLSRLG 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 222 A HA 0.000 nan 4.320 nan 0.000 0.244 222 A C 0.000 177.584 177.584 -0.001 0.000 1.274 222 A CA 0.000 52.040 52.037 0.005 0.000 0.836 222 A CB 0.000 19.004 19.000 0.007 0.000 0.831 223 M N 0.979 120.576 119.600 -0.006 0.000 2.286 223 M HA 0.116 4.603 4.480 0.012 0.000 0.365 223 M C 0.128 176.419 176.300 -0.015 0.000 1.443 223 M CA 0.713 56.004 55.300 -0.016 0.000 0.951 223 M CB -0.062 32.529 32.600 -0.016 0.000 1.961 223 M HN 0.652 nan 8.290 nan 0.000 0.468 224 E N 4.578 124.758 120.200 -0.033 0.000 2.344 224 E HA 0.293 4.650 4.350 0.012 0.000 0.270 224 E C -1.338 175.236 176.600 -0.043 0.000 1.021 224 E CA 0.032 56.409 56.400 -0.038 0.000 0.887 224 E CB 0.572 30.224 29.700 -0.079 0.000 0.997 224 E HN 0.638 nan 8.360 nan 0.000 0.429 225 L N 3.194 124.409 121.223 -0.012 0.000 2.343 225 L HA 0.364 4.711 4.340 0.012 0.000 0.275 225 L C 0.448 177.312 176.870 -0.009 0.000 1.056 225 L CA -0.865 53.973 54.840 -0.003 0.000 0.804 225 L CB 1.534 43.611 42.059 0.031 0.000 1.203 225 L HN 0.648 nan 8.230 nan 0.000 0.440 226 S N 0.713 116.411 115.700 -0.003 0.000 2.589 226 S HA 0.133 4.610 4.470 0.012 0.000 0.265 226 S C 1.024 175.698 174.600 0.124 0.000 1.342 226 S CA -0.250 57.967 58.200 0.029 0.000 1.005 226 S CB 0.263 63.508 63.200 0.075 0.000 0.909 226 S HN 0.463 nan 8.310 nan 0.000 0.555 227 F N 0.914 120.994 119.950 0.216 0.000 2.126 227 F HA 0.022 4.555 4.527 0.011 0.000 0.299 227 F C 2.811 178.672 175.800 0.101 0.000 1.096 227 F CA 0.790 58.847 58.000 0.094 0.000 1.255 227 F CB -0.938 38.066 39.000 0.006 0.000 0.997 227 F HN 0.808 nan 8.300 nan 0.000 0.479 228 G N -0.156 108.831 108.800 0.311 0.000 2.440 228 G HA2 -0.233 3.734 3.960 0.012 0.000 0.218 228 G HA3 -0.233 3.734 3.960 0.012 0.000 0.218 228 G C 1.795 176.778 174.900 0.139 0.000 1.154 228 G CA 0.859 46.079 45.100 0.200 0.000 0.767 228 G HN 0.443 nan 8.290 nan 0.000 0.552 229 A N 0.598 123.493 122.820 0.125 0.000 1.929 229 A HA 0.115 4.442 4.320 0.012 0.000 0.216 229 A C 2.419 180.053 177.584 0.084 0.000 1.176 229 A CA 1.341 53.429 52.037 0.085 0.000 0.628 229 A CB -0.312 18.726 19.000 0.063 0.000 0.816 229 A HN 0.333 nan 8.150 nan 0.000 0.444 230 R N -0.282 120.288 120.500 0.115 0.000 2.105 230 R HA -0.098 4.249 4.340 0.012 0.000 0.239 230 R C 2.276 178.628 176.300 0.086 0.000 1.135 230 R CA 1.165 57.329 56.100 0.108 0.000 0.967 230 R CB -0.455 29.944 30.300 0.165 0.000 0.861 230 R HN 0.491 nan 8.270 nan 0.000 0.442 231 A N 1.025 123.905 122.820 0.099 0.000 2.125 231 A HA -0.155 4.172 4.320 0.012 0.000 0.219 231 A C 1.371 178.983 177.584 0.047 0.000 1.156 231 A CA 1.239 53.319 52.037 0.071 0.000 0.671 231 A CB -0.126 18.922 19.000 0.080 0.000 0.794 231 A HN 0.346 nan 8.150 nan 0.000 0.459 232 E N -0.762 119.466 120.200 0.046 0.000 2.498 232 E HA 0.234 4.591 4.350 0.012 0.000 0.203 232 E C -0.509 176.102 176.600 0.018 0.000 1.013 232 E CA -0.452 55.966 56.400 0.030 0.000 0.927 232 E CB 0.163 29.883 29.700 0.033 0.000 1.012 232 E HN 0.526 nan 8.360 nan 0.000 0.482 233 L N 2.225 123.458 121.223 0.018 0.000 2.490 233 L HA -0.001 4.346 4.340 0.012 0.000 0.274 233 L C -1.367 175.497 176.870 -0.009 0.000 1.201 233 L CA -1.102 53.740 54.840 0.003 0.000 0.869 233 L CB 0.208 42.264 42.059 -0.004 0.000 1.123 233 L HN -0.143 nan 8.230 nan 0.000 0.484 234 P HA -0.199 nan 4.420 nan 0.000 0.218 234 P C 0.863 178.147 177.300 -0.027 0.000 1.154 234 P CA 1.648 64.738 63.100 -0.017 0.000 0.872 234 P CB 0.116 31.808 31.700 -0.015 0.000 0.790 235 R N -1.708 118.769 120.500 -0.038 0.000 2.334 235 R HA 0.168 4.515 4.340 0.012 0.000 0.220 235 R C 0.560 176.824 176.300 -0.059 0.000 0.917 235 R CA -0.593 55.475 56.100 -0.053 0.000 1.073 235 R CB -0.476 29.779 30.300 -0.074 0.000 1.056 235 R HN 0.198 nan 8.270 nan 0.000 0.506 236 I N 1.350 121.895 120.570 -0.041 0.000 2.752 236 I HA -0.117 4.060 4.170 0.012 0.000 0.287 236 I C 0.515 176.640 176.117 0.014 0.000 1.188 236 I CA 0.006 61.295 61.300 -0.019 0.000 1.427 236 I CB 0.218 38.218 38.000 0.000 0.000 1.365 236 I HN 0.112 nan 8.210 nan 0.000 0.585 237 H N 8.723 127.765 119.070 -0.047 0.000 2.610 237 H HA 0.245 4.809 4.556 0.012 0.000 0.336 237 H C -2.015 173.310 175.328 -0.005 0.000 1.087 237 H CA -1.820 54.218 56.048 -0.016 0.000 1.405 237 H CB 1.455 31.208 29.762 -0.016 0.000 1.460 237 H HN 0.438 nan 8.280 nan 0.000 0.538 238 P HA -0.191 nan 4.420 nan 0.000 0.216 238 P C 1.623 179.006 177.300 0.138 0.000 1.150 238 P CA 0.934 64.029 63.100 -0.010 0.000 0.843 238 P CB 0.368 32.011 31.700 -0.096 0.000 0.787 239 V N -0.169 119.958 119.914 0.356 0.000 2.379 239 V HA -0.206 3.921 4.120 0.012 0.000 0.245 239 V C 2.446 178.599 176.094 0.099 0.000 1.044 239 V CA 2.101 64.523 62.300 0.204 0.000 1.036 239 V CB -1.672 30.250 31.823 0.165 0.000 0.664 239 V HN 0.101 nan 8.190 nan 0.000 0.453 240 A N -0.595 122.288 122.820 0.104 0.000 1.933 240 A HA -0.230 4.098 4.320 0.012 0.000 0.218 240 A C 2.562 180.165 177.584 0.031 0.000 1.175 240 A CA 2.194 54.245 52.037 0.023 0.000 0.628 240 A CB -0.750 18.257 19.000 0.013 0.000 0.814 240 A HN 0.483 nan 8.150 nan 0.000 0.444 241 S N -0.448 115.285 115.700 0.056 0.000 2.368 241 S HA -0.211 4.267 4.470 0.012 0.000 0.225 241 S C 2.131 176.752 174.600 0.035 0.000 1.030 241 S CA 1.919 60.144 58.200 0.042 0.000 0.999 241 S CB -0.327 62.892 63.200 0.033 0.000 0.844 241 S HN 0.617 nan 8.310 nan 0.000 0.459 242 K N 0.019 120.440 120.400 0.036 0.000 2.057 242 K HA -0.115 4.212 4.320 0.012 0.000 0.207 242 K C 2.164 178.776 176.600 0.018 0.000 1.049 242 K CA 1.522 57.826 56.287 0.028 0.000 0.931 242 K CB -0.331 32.189 32.500 0.033 0.000 0.714 242 K HN 0.398 nan 8.250 nan 0.000 0.440 243 L N 1.374 122.602 121.223 0.008 0.000 2.027 243 L HA -0.090 4.257 4.340 0.012 0.000 0.206 243 L C 1.964 178.804 176.870 -0.050 0.000 1.074 243 L CA 1.460 56.288 54.840 -0.019 0.000 0.745 243 L CB -0.398 41.635 42.059 -0.042 0.000 0.898 243 L HN 0.197 nan 8.230 nan 0.000 0.433 244 L N -0.677 120.521 121.223 -0.043 0.000 2.079 244 L HA -0.212 4.136 4.340 0.012 0.000 0.210 244 L C 2.768 179.662 176.870 0.041 0.000 1.081 244 L CA 1.432 56.250 54.840 -0.038 0.000 0.752 244 L CB -0.496 41.590 42.059 0.045 0.000 0.896 244 L HN 0.238 nan 8.230 nan 0.000 0.433 245 R N 0.039 120.569 120.500 0.049 0.000 2.073 245 R HA -0.173 4.174 4.340 0.012 0.000 0.234 245 R C 2.248 178.580 176.300 0.053 0.000 1.134 245 R CA 1.686 57.825 56.100 0.066 0.000 0.952 245 R CB -0.617 29.712 30.300 0.049 0.000 0.850 245 R HN 0.308 nan 8.270 nan 0.000 0.433 246 L N -1.532 119.706 121.223 0.026 0.000 2.141 246 L HA 0.017 4.364 4.340 0.012 0.000 0.209 246 L C 2.108 178.978 176.870 -0.001 0.000 1.094 246 L CA 1.541 56.391 54.840 0.016 0.000 0.763 246 L CB -0.625 41.446 42.059 0.020 0.000 0.908 246 L HN 0.019 nan 8.230 nan 0.000 0.437 247 M N -0.191 119.397 119.600 -0.020 0.000 2.065 247 M HA -0.230 4.257 4.480 0.012 0.000 0.259 247 M C 2.576 178.926 176.300 0.082 0.000 1.069 247 M CA 2.271 57.549 55.300 -0.036 0.000 1.110 247 M CB -0.488 31.980 32.600 -0.219 0.000 1.328 247 M HN 0.469 nan 8.290 nan 0.000 0.405 248 Q N 0.763 120.703 119.800 0.233 0.000 2.050 248 Q HA -0.231 4.116 4.340 0.012 0.000 0.202 248 Q C 2.004 178.087 176.000 0.139 0.000 0.980 248 Q CA 1.862 57.882 55.803 0.361 0.000 0.840 248 Q CB -0.063 28.889 28.738 0.358 0.000 0.898 248 Q HN 0.380 nan 8.270 nan 0.000 0.424 249 K N 0.180 120.622 120.400 0.069 0.000 2.032 249 K HA -0.188 4.139 4.320 0.012 0.000 0.209 249 K C 1.492 178.061 176.600 -0.051 0.000 1.048 249 K CA 1.746 58.045 56.287 0.021 0.000 0.927 249 K CB 0.066 32.578 32.500 0.020 0.000 0.712 249 K HN 0.064 nan 8.250 nan 0.000 0.441 250 K N 0.303 120.641 120.400 -0.103 0.000 2.404 250 K HA 0.044 4.371 4.320 0.012 0.000 0.194 250 K C -0.600 175.788 176.600 -0.353 0.000 1.023 250 K CA 0.228 56.421 56.287 -0.157 0.000 1.094 250 K CB 0.517 32.960 32.500 -0.094 0.000 0.841 250 K HN 0.198 nan 8.250 nan 0.000 0.523 251 E N 1.026 120.854 120.200 -0.619 0.000 2.252 251 E HA -0.201 4.157 4.350 0.012 0.000 0.218 251 E C -0.688 175.171 176.600 -1.236 0.000 1.253 251 E CA 0.543 55.993 56.400 -1.583 0.000 0.705 251 E CB -1.448 27.493 29.700 -1.264 0.000 1.172 251 E HN 0.132 nan 8.360 nan 0.000 0.369 252 T N 0.816 115.001 114.554 -0.615 0.000 2.991 252 T HA 0.358 4.715 4.350 0.012 0.000 0.303 252 T C -0.436 174.308 174.700 0.074 0.000 1.015 252 T CA -0.712 61.304 62.100 -0.141 0.000 1.007 252 T CB 0.699 69.505 68.868 -0.104 0.000 1.034 252 T HN 0.263 nan 8.240 nan 0.000 0.446 253 N N 4.869 123.716 118.700 0.245 0.000 2.467 253 N HA 0.208 4.956 4.740 0.012 0.000 0.278 253 N C -0.572 174.997 175.510 0.099 0.000 1.306 253 N CA -0.513 52.606 53.050 0.115 0.000 0.905 253 N CB 0.239 38.813 38.487 0.145 0.000 1.236 253 N HN 0.406 nan 8.380 nan 0.000 0.509 254 L N 0.406 121.673 121.223 0.074 0.000 2.296 254 L HA 0.519 4.866 4.340 0.012 0.000 0.286 254 L C -0.860 176.011 176.870 0.002 0.000 1.023 254 L CA -0.876 53.995 54.840 0.052 0.000 0.812 254 L CB 1.388 43.484 42.059 0.061 0.000 1.223 254 L HN 0.273 nan 8.230 nan 0.000 0.421 255 C N 6.637 125.935 119.300 -0.003 0.000 2.281 255 C HA 0.575 5.042 4.460 0.012 0.000 0.325 255 C C -0.197 174.755 174.990 -0.064 0.000 1.282 255 C CA -1.012 57.996 59.018 -0.017 0.000 1.640 255 C CB 0.004 27.770 27.740 0.043 0.000 2.288 255 C HN 0.862 nan 8.230 nan 0.000 0.507 256 L N 6.076 127.229 121.223 -0.118 0.000 2.313 256 L HA 0.361 4.709 4.340 0.012 0.000 0.282 256 L C 0.550 177.336 176.870 -0.139 0.000 1.092 256 L CA 0.892 55.644 54.840 -0.146 0.000 0.831 256 L CB 1.176 43.119 42.059 -0.193 0.000 1.159 256 L HN 0.772 nan 8.230 nan 0.000 0.442 257 S N 4.732 120.354 115.700 -0.129 0.000 2.485 257 S HA 0.549 5.026 4.470 0.012 0.000 0.312 257 S C 0.395 174.926 174.600 -0.117 0.000 1.102 257 S CA -0.372 57.748 58.200 -0.134 0.000 1.066 257 S CB -0.179 62.959 63.200 -0.103 0.000 1.102 257 S HN 0.855 nan 8.310 nan 0.000 0.519 258 A N 4.702 127.445 122.820 -0.128 0.000 3.056 258 A HA 0.280 4.607 4.320 0.012 0.000 0.274 258 A C -0.136 177.412 177.584 -0.060 0.000 1.661 258 A CA -0.564 51.416 52.037 -0.096 0.000 1.363 258 A CB -0.217 18.722 19.000 -0.102 0.000 1.139 258 A HN 0.719 nan 8.150 nan 0.000 0.598 259 D N 1.978 122.358 120.400 -0.033 0.000 2.558 259 D HA 0.308 4.955 4.640 0.012 0.000 0.221 259 D C 0.208 176.509 176.300 0.002 0.000 1.143 259 D CA 0.430 54.438 54.000 0.012 0.000 1.010 259 D CB 0.570 41.395 40.800 0.041 0.000 1.068 259 D HN 0.382 nan 8.370 nan 0.000 0.511 260 V N -1.468 118.444 119.914 -0.003 0.000 3.074 260 V HA 0.600 4.727 4.120 0.012 0.000 0.314 260 V C 0.970 177.066 176.094 0.004 0.000 1.117 260 V CA -0.841 61.456 62.300 -0.004 0.000 1.014 260 V CB 1.946 33.761 31.823 -0.013 0.000 1.057 260 V HN 0.148 nan 8.190 nan 0.000 0.438 261 S N 1.448 117.152 115.700 0.006 0.000 2.524 261 S HA 0.437 4.914 4.470 0.012 0.000 0.215 261 S C 0.208 174.821 174.600 0.021 0.000 0.986 261 S CA -0.135 58.074 58.200 0.015 0.000 0.911 261 S CB -0.469 62.738 63.200 0.012 0.000 0.805 261 S HN 0.632 nan 8.310 nan 0.000 0.501 262 L N 1.161 122.392 121.223 0.012 0.000 2.365 262 L HA 0.655 5.002 4.340 0.012 0.000 0.273 262 L C 1.354 178.225 176.870 0.002 0.000 1.000 262 L CA -0.577 54.269 54.840 0.011 0.000 0.819 262 L CB 1.680 43.742 42.059 0.004 0.000 1.284 262 L HN 0.140 nan 8.230 nan 0.000 0.418 263 A N 3.473 126.292 122.820 -0.001 0.000 1.903 263 A HA -0.242 4.085 4.320 0.012 0.000 0.219 263 A C 2.248 179.819 177.584 -0.022 0.000 1.191 263 A CA 2.340 54.364 52.037 -0.022 0.000 0.638 263 A CB -0.564 18.411 19.000 -0.042 0.000 0.823 263 A HN 0.953 nan 8.150 nan 0.000 0.451 264 R N 0.015 120.506 120.500 -0.016 0.000 2.091 264 R HA -0.200 4.147 4.340 0.012 0.000 0.238 264 R C 1.861 178.155 176.300 -0.010 0.000 1.136 264 R CA 1.993 58.086 56.100 -0.012 0.000 0.959 264 R CB -0.469 29.826 30.300 -0.009 0.000 0.856 264 R HN 0.673 nan 8.270 nan 0.000 0.437 265 E N 0.664 120.858 120.200 -0.010 0.000 2.072 265 E HA -0.196 4.162 4.350 0.012 0.000 0.191 265 E C 2.058 178.647 176.600 -0.018 0.000 0.985 265 E CA 1.179 57.572 56.400 -0.012 0.000 0.801 265 E CB -0.210 29.483 29.700 -0.011 0.000 0.750 265 E HN 0.231 nan 8.360 nan 0.000 0.452 266 L N 1.238 122.450 121.223 -0.019 0.000 1.989 266 L HA -0.205 4.142 4.340 0.012 0.000 0.211 266 L C 2.054 178.916 176.870 -0.013 0.000 1.071 266 L CA 1.723 56.549 54.840 -0.024 0.000 0.749 266 L CB -0.471 41.572 42.059 -0.027 0.000 0.890 266 L HN 0.117 nan 8.230 nan 0.000 0.431 267 L N -1.217 120.003 121.223 -0.005 0.000 2.056 267 L HA -0.204 4.143 4.340 0.012 0.000 0.207 267 L C 2.640 179.525 176.870 0.026 0.000 1.078 267 L CA 1.252 56.102 54.840 0.017 0.000 0.749 267 L CB -0.604 41.458 42.059 0.006 0.000 0.901 267 L HN 0.378 nan 8.230 nan 0.000 0.433 268 Q N 0.047 119.852 119.800 0.008 0.000 2.061 268 Q HA -0.219 4.128 4.340 0.012 0.000 0.204 268 Q C 2.369 178.365 176.000 -0.006 0.000 0.984 268 Q CA 1.541 57.347 55.803 0.006 0.000 0.846 268 Q CB -0.227 28.510 28.738 -0.003 0.000 0.902 268 Q HN 0.486 nan 8.270 nan 0.000 0.421 269 L N -0.040 121.168 121.223 -0.025 0.000 2.056 269 L HA -0.173 4.175 4.340 0.012 0.000 0.207 269 L C 2.531 179.352 176.870 -0.082 0.000 1.078 269 L CA 0.895 55.702 54.840 -0.055 0.000 0.749 269 L CB -0.634 41.384 42.059 -0.068 0.000 0.901 269 L HN 0.237 nan 8.230 nan 0.000 0.433 270 A N -0.202 122.584 122.820 -0.056 0.000 1.908 270 A HA -0.293 4.035 4.320 0.012 0.000 0.218 270 A C 1.987 179.604 177.584 0.055 0.000 1.181 270 A CA 2.269 54.279 52.037 -0.044 0.000 0.627 270 A CB -0.573 18.495 19.000 0.113 0.000 0.818 270 A HN 0.427 nan 8.150 nan 0.000 0.445 271 D N -0.494 119.960 120.400 0.089 0.000 2.103 271 D HA 0.045 4.693 4.640 0.012 0.000 0.199 271 D C 2.135 178.383 176.300 -0.087 0.000 0.978 271 D CA 1.559 55.642 54.000 0.137 0.000 0.829 271 D CB -0.293 40.608 40.800 0.169 0.000 0.981 271 D HN 0.294 nan 8.370 nan 0.000 0.464 272 A N -0.270 122.513 122.820 -0.061 0.000 1.933 272 A HA -0.075 4.252 4.320 0.012 0.000 0.218 272 A C 1.849 179.349 177.584 -0.140 0.000 1.175 272 A CA 1.060 53.049 52.037 -0.080 0.000 0.628 272 A CB -0.320 18.653 19.000 -0.046 0.000 0.814 272 A HN 0.324 nan 8.150 nan 0.000 0.444 273 L N -1.026 120.095 121.223 -0.169 0.000 2.664 273 L HA 0.244 4.591 4.340 0.012 0.000 0.233 273 L C 2.370 179.103 176.870 -0.230 0.000 1.113 273 L CA 0.718 55.454 54.840 -0.173 0.000 0.896 273 L CB -0.855 41.114 42.059 -0.149 0.000 1.163 273 L HN 0.338 nan 8.230 nan 0.000 0.497 274 G N 1.466 110.076 108.800 -0.317 0.000 2.556 274 G HA2 -0.259 3.708 3.960 0.012 0.000 0.220 274 G HA3 -0.259 3.708 3.960 0.012 0.000 0.220 274 G C -0.617 174.251 174.900 -0.053 0.000 1.156 274 G CA 0.944 45.938 45.100 -0.177 0.000 0.766 274 G HN 0.306 nan 8.290 nan 0.000 0.583 275 P HA 0.023 nan 4.420 nan 0.000 0.220 275 P C 1.821 179.103 177.300 -0.029 0.000 1.148 275 P CA 1.299 64.386 63.100 -0.022 0.000 0.803 275 P CB 0.093 31.773 31.700 -0.034 0.000 0.782 276 S N -0.834 114.830 115.700 -0.061 0.000 2.548 276 S HA 0.148 4.626 4.470 0.012 0.000 0.215 276 S C 1.025 175.596 174.600 -0.048 0.000 0.976 276 S CA -0.144 58.025 58.200 -0.053 0.000 0.908 276 S CB -0.532 62.639 63.200 -0.047 0.000 0.781 276 S HN 0.186 nan 8.310 nan 0.000 0.519 277 I N -1.602 118.938 120.570 -0.051 0.000 2.740 277 I HA 0.466 4.643 4.170 0.012 0.000 0.303 277 I C 0.965 177.090 176.117 0.014 0.000 1.044 277 I CA -1.217 60.048 61.300 -0.058 0.000 1.064 277 I CB 1.663 39.560 38.000 -0.172 0.000 1.249 277 I HN 0.102 nan 8.210 nan 0.000 0.433 278 C N 2.933 122.241 119.300 0.013 0.000 2.673 278 C HA 0.538 5.006 4.460 0.012 0.000 0.264 278 C C 0.434 175.494 174.990 0.116 0.000 1.304 278 C CA -0.293 58.756 59.018 0.053 0.000 1.727 278 C CB -0.714 27.017 27.740 -0.016 0.000 1.932 278 C HN 0.868 nan 8.230 nan 0.000 0.563 279 M N 0.524 120.164 119.600 0.065 0.000 2.449 279 M HA 0.494 4.981 4.480 0.012 0.000 0.291 279 M C -2.449 173.807 176.300 -0.074 0.000 1.148 279 M CA -0.515 54.841 55.300 0.093 0.000 0.925 279 M CB 1.902 34.559 32.600 0.095 0.000 1.767 279 M HN 0.240 nan 8.290 nan 0.000 0.503 280 L N 4.065 125.257 121.223 -0.052 0.000 2.325 280 L HA 0.596 4.943 4.340 0.012 0.000 0.281 280 L C -1.104 175.761 176.870 -0.008 0.000 1.004 280 L CA -0.308 54.439 54.840 -0.155 0.000 0.823 280 L CB 1.379 43.242 42.059 -0.327 0.000 1.236 280 L HN 0.710 nan 8.230 nan 0.000 0.415 281 K N 3.439 123.781 120.400 -0.098 0.000 2.240 281 K HA 0.478 4.805 4.320 0.012 0.000 0.271 281 K C -0.607 175.816 176.600 -0.295 0.000 1.018 281 K CA -0.443 55.696 56.287 -0.247 0.000 0.874 281 K CB 1.043 33.325 32.500 -0.363 0.000 1.098 281 K HN 0.718 nan 8.250 nan 0.000 0.458 282 T N 0.399 114.776 114.554 -0.296 0.000 2.945 282 T HA 0.330 4.687 4.350 0.012 0.000 0.286 282 T C -0.290 174.171 174.700 -0.397 0.000 1.025 282 T CA -0.809 61.160 62.100 -0.219 0.000 1.039 282 T CB 1.165 70.027 68.868 -0.010 0.000 1.068 282 T HN 0.515 nan 8.240 nan 0.000 0.497 283 H N 1.984 120.967 119.070 -0.145 0.000 2.530 283 H HA 0.321 4.883 4.556 0.011 0.000 0.246 283 H C 1.072 176.285 175.328 -0.192 0.000 1.346 283 H CA -0.610 55.334 56.048 -0.175 0.000 1.424 283 H CB 1.192 30.862 29.762 -0.154 0.000 1.445 283 H HN 0.558 nan 8.280 nan 0.000 0.511 284 V N 2.401 122.220 119.914 -0.158 0.000 2.453 284 V HA -0.243 3.885 4.120 0.012 0.000 0.252 284 V C 1.718 177.501 176.094 -0.517 0.000 1.068 284 V CA 2.559 64.650 62.300 -0.348 0.000 1.070 284 V CB 0.027 31.514 31.823 -0.560 0.000 0.664 284 V HN 0.695 nan 8.190 nan 0.000 0.461 285 D N -1.014 119.072 120.400 -0.523 0.000 2.363 285 D HA -0.080 4.567 4.640 0.012 0.000 0.226 285 D C 1.527 177.806 176.300 -0.035 0.000 1.020 285 D CA 0.696 54.552 54.000 -0.240 0.000 0.892 285 D CB -0.230 40.503 40.800 -0.113 0.000 0.900 285 D HN 0.568 nan 8.370 nan 0.000 0.531 286 I N -0.180 120.363 120.570 -0.045 0.000 4.057 286 I HA 0.086 4.263 4.170 0.012 0.000 0.334 286 I C 0.688 176.822 176.117 0.029 0.000 1.308 286 I CA -0.196 61.100 61.300 -0.006 0.000 1.125 286 I CB 0.585 38.569 38.000 -0.026 0.000 1.034 286 I HN -0.161 nan 8.210 nan 0.000 0.401 287 L N 2.377 123.630 121.223 0.050 0.000 2.485 287 L HA 0.080 4.427 4.340 0.012 0.000 0.279 287 L C 1.063 178.014 176.870 0.134 0.000 1.124 287 L CA -0.158 54.740 54.840 0.096 0.000 0.888 287 L CB 0.229 42.379 42.059 0.150 0.000 1.217 287 L HN 0.230 nan 8.230 nan 0.000 0.464 288 N N 2.057 120.812 118.700 0.091 0.000 2.272 288 N HA -0.144 4.603 4.740 0.012 0.000 0.185 288 N C 0.567 176.140 175.510 0.105 0.000 1.014 288 N CA 1.076 54.179 53.050 0.087 0.000 0.870 288 N CB -0.020 38.499 38.487 0.053 0.000 0.975 288 N HN 0.647 nan 8.380 nan 0.000 0.433 289 D N -1.247 119.218 120.400 0.108 0.000 2.804 289 D HA 0.001 4.648 4.640 0.012 0.000 0.308 289 D C -0.210 176.149 176.300 0.098 0.000 1.371 289 D CA -0.770 53.282 54.000 0.086 0.000 0.823 289 D CB -1.222 39.599 40.800 0.034 0.000 1.126 289 D HN -0.002 nan 8.370 nan 0.000 0.467 290 F N 2.896 122.879 119.950 0.055 0.000 2.629 290 F HA 0.284 4.819 4.527 0.013 0.000 0.377 290 F C 0.350 176.183 175.800 0.054 0.000 1.101 290 F CA 0.637 58.677 58.000 0.067 0.000 1.301 290 F CB 0.640 39.764 39.000 0.208 0.000 1.062 290 F HN 0.120 nan 8.300 nan 0.000 0.583 291 T N 3.657 117.632 114.554 -0.965 0.000 2.843 291 T HA 0.364 4.721 4.350 0.012 0.000 0.302 291 T C 0.533 174.556 174.700 -1.128 0.000 1.232 291 T CA -0.970 60.650 62.100 -0.800 0.000 1.009 291 T CB 1.117 69.794 68.868 -0.319 0.000 1.254 291 T HN 0.634 nan 8.240 nan 0.000 0.504 292 L N 0.541 121.422 121.223 -0.570 0.000 2.201 292 L HA -0.020 4.327 4.340 0.012 0.000 0.212 292 L C 2.222 178.937 176.870 -0.259 0.000 1.105 292 L CA 1.182 55.831 54.840 -0.318 0.000 0.775 292 L CB -0.448 41.608 42.059 -0.006 0.000 0.913 292 L HN 0.743 nan 8.230 nan 0.000 0.440 293 D N -0.123 120.141 120.400 -0.226 0.000 2.123 293 D HA -0.162 4.486 4.640 0.012 0.000 0.196 293 D C 2.292 178.479 176.300 -0.189 0.000 0.992 293 D CA 1.306 55.211 54.000 -0.159 0.000 0.833 293 D CB -0.011 40.716 40.800 -0.121 0.000 0.954 293 D HN 0.155 nan 8.370 nan 0.000 0.455 294 V N 1.576 121.324 119.914 -0.277 0.000 2.324 294 V HA -0.276 3.852 4.120 0.012 0.000 0.250 294 V C 2.486 178.423 176.094 -0.261 0.000 1.060 294 V CA 1.318 63.464 62.300 -0.257 0.000 1.042 294 V CB -0.361 31.277 31.823 -0.308 0.000 0.650 294 V HN 0.206 nan 8.190 nan 0.000 0.450 295 M N -0.171 119.204 119.600 -0.375 0.000 2.175 295 M HA -0.120 4.368 4.480 0.012 0.000 0.264 295 M C 2.146 178.350 176.300 -0.161 0.000 1.063 295 M CA 1.655 56.721 55.300 -0.390 0.000 1.119 295 M CB -1.324 30.837 32.600 -0.731 0.000 1.377 295 M HN 0.404 nan 8.290 nan 0.000 0.415 296 K N 0.496 120.828 120.400 -0.113 0.000 2.044 296 K HA -0.202 4.125 4.320 0.012 0.000 0.210 296 K C 1.885 178.462 176.600 -0.039 0.000 1.049 296 K CA 1.474 57.737 56.287 -0.040 0.000 0.927 296 K CB 0.033 32.511 32.500 -0.036 0.000 0.713 296 K HN 0.140 nan 8.250 nan 0.000 0.443 297 E N 0.817 120.981 120.200 -0.061 0.000 2.077 297 E HA -0.187 4.170 4.350 0.012 0.000 0.193 297 E C 2.032 178.621 176.600 -0.018 0.000 0.989 297 E CA 0.864 57.239 56.400 -0.041 0.000 0.800 297 E CB -0.303 29.368 29.700 -0.049 0.000 0.746 297 E HN 0.284 nan 8.360 nan 0.000 0.452 298 L N 1.023 122.230 121.223 -0.025 0.000 2.042 298 L HA -0.152 4.196 4.340 0.012 0.000 0.210 298 L C 2.218 179.118 176.870 0.050 0.000 1.076 298 L CA 1.392 56.253 54.840 0.036 0.000 0.749 298 L CB -0.474 41.589 42.059 0.007 0.000 0.893 298 L HN 0.062 nan 8.230 nan 0.000 0.432 299 I N -1.249 119.336 120.570 0.025 0.000 2.286 299 I HA -0.303 3.874 4.170 0.012 0.000 0.248 299 I C 2.218 178.303 176.117 -0.054 0.000 1.115 299 I CA 1.577 62.885 61.300 0.013 0.000 1.392 299 I CB -0.650 37.386 38.000 0.058 0.000 1.065 299 I HN 0.260 nan 8.210 nan 0.000 0.418 300 T N 1.244 115.772 114.554 -0.043 0.000 2.684 300 T HA -0.155 4.202 4.350 0.012 0.000 0.267 300 T C 1.937 176.573 174.700 -0.107 0.000 1.036 300 T CA 1.370 63.430 62.100 -0.066 0.000 1.148 300 T CB -0.333 68.508 68.868 -0.045 0.000 0.863 300 T HN 0.242 nan 8.240 nan 0.000 0.436 301 L N 0.701 121.889 121.223 -0.059 0.000 2.042 301 L HA -0.127 4.220 4.340 0.012 0.000 0.210 301 L C 3.056 179.754 176.870 -0.287 0.000 1.076 301 L CA 1.325 56.152 54.840 -0.021 0.000 0.749 301 L CB -0.712 41.476 42.059 0.215 0.000 0.893 301 L HN 0.246 nan 8.230 nan 0.000 0.432 302 A N -0.244 122.252 122.820 -0.541 0.000 1.908 302 A HA -0.137 4.190 4.320 0.012 0.000 0.218 302 A C 1.497 178.691 177.584 -0.650 0.000 1.181 302 A CA 1.162 52.470 52.037 -1.215 0.000 0.627 302 A CB -0.289 18.340 19.000 -0.619 0.000 0.818 302 A HN 0.291 nan 8.150 nan 0.000 0.445 306 E N 0.475 120.641 120.200 -0.058 0.000 2.807 306 E HA -0.157 4.201 4.350 0.012 0.000 0.169 306 E C -1.083 175.551 176.600 0.056 0.000 1.548 306 E CA 0.793 57.161 56.400 -0.052 0.000 0.697 306 E CB -1.556 28.148 29.700 0.006 0.000 1.106 306 E HN 0.339 nan 8.360 nan 0.000 0.382 307 F N -1.256 118.729 119.950 0.058 0.000 2.626 307 F HA 0.703 5.237 4.527 0.012 0.000 0.311 307 F C -0.655 175.180 175.800 0.058 0.000 1.088 307 F CA -1.531 56.496 58.000 0.046 0.000 0.949 307 F CB 1.014 40.041 39.000 0.045 0.000 1.322 307 F HN -0.059 nan 8.300 nan 0.000 0.461 308 L N 2.446 123.861 121.223 0.321 0.000 2.421 308 L HA 0.526 4.873 4.340 0.012 0.000 0.263 308 L C -0.363 176.733 176.870 0.377 0.000 1.122 308 L CA -0.940 54.049 54.840 0.249 0.000 0.804 308 L CB 1.593 43.743 42.059 0.151 0.000 1.150 308 L HN 0.600 nan 8.230 nan 0.000 0.457 309 I N 1.975 122.739 120.570 0.323 0.000 2.321 309 I HA 0.217 4.394 4.170 0.012 0.000 0.291 309 I C -0.799 175.532 176.117 0.357 0.000 0.998 309 I CA -0.219 61.300 61.300 0.366 0.000 1.227 309 I CB 1.391 39.639 38.000 0.414 0.000 1.368 309 I HN 0.299 nan 8.210 nan 0.000 0.466 310 F N 7.042 127.067 119.950 0.126 0.000 2.403 310 F HA 0.450 4.984 4.527 0.011 0.000 0.355 310 F C -0.171 175.651 175.800 0.036 0.000 1.119 310 F CA -1.497 56.531 58.000 0.046 0.000 1.007 310 F CB 1.059 40.053 39.000 -0.010 0.000 1.194 310 F HN 0.397 nan 8.300 nan 0.000 0.443 311 E N 3.937 124.228 120.200 0.152 0.000 2.130 311 E HA 0.149 4.506 4.350 0.012 0.000 0.284 311 E C -0.949 175.469 176.600 -0.304 0.000 1.018 311 E CA -0.068 56.282 56.400 -0.084 0.000 0.817 311 E CB 0.627 30.345 29.700 0.029 0.000 1.078 311 E HN 0.489 nan 8.360 nan 0.000 0.396 312 D N 3.911 123.928 120.400 -0.639 0.000 2.896 312 D HA 0.073 4.720 4.640 0.012 0.000 0.240 312 D C 0.718 176.871 176.300 -0.246 0.000 1.193 312 D CA -0.144 53.482 54.000 -0.622 0.000 0.983 312 D CB 0.022 40.250 40.800 -0.953 0.000 1.074 312 D HN 0.387 nan 8.370 nan 0.000 0.496 313 R N 1.857 122.196 120.500 -0.268 0.000 2.193 313 R HA 0.067 4.414 4.340 0.012 0.000 0.213 313 R C 0.278 176.326 176.300 -0.420 0.000 1.055 313 R CA 0.514 56.363 56.100 -0.418 0.000 0.995 313 R CB -0.240 29.566 30.300 -0.824 0.000 0.893 313 R HN 0.109 nan 8.270 nan 0.000 0.459 314 K N 0.737 120.957 120.400 -0.300 0.000 3.653 314 K HA -0.192 4.136 4.320 0.012 0.000 0.275 314 K C -1.052 175.470 176.600 -0.130 0.000 0.962 314 K CA 0.444 56.609 56.287 -0.203 0.000 0.773 314 K CB -1.896 30.523 32.500 -0.136 0.000 1.463 314 K HN 0.105 nan 8.250 nan 0.000 0.450 315 F N 0.617 120.551 119.950 -0.026 0.000 2.607 315 F HA 0.070 4.603 4.527 0.011 0.000 0.374 315 F C 1.345 177.176 175.800 0.051 0.000 1.104 315 F CA 0.826 58.826 58.000 -0.001 0.000 1.296 315 F CB 0.791 39.755 39.000 -0.060 0.000 1.085 315 F HN 0.385 nan 8.300 nan 0.000 0.584 316 A N 1.854 124.826 122.820 0.254 0.000 2.639 316 A HA 0.235 4.563 4.320 0.012 0.000 0.221 316 A C -0.575 177.091 177.584 0.136 0.000 0.879 316 A CA -0.406 51.752 52.037 0.202 0.000 1.189 316 A CB -0.278 18.863 19.000 0.234 0.000 1.231 316 A HN 0.610 nan 8.150 nan 0.000 0.457 317 D N -0.006 120.471 120.400 0.130 0.000 2.553 317 D HA 0.542 5.189 4.640 0.012 0.000 0.249 317 D C 0.403 176.739 176.300 0.060 0.000 1.062 317 D CA -0.379 53.675 54.000 0.089 0.000 1.085 317 D CB 1.681 42.540 40.800 0.100 0.000 1.350 317 D HN 0.444 nan 8.370 nan 0.000 0.575 318 I N -1.498 119.097 120.570 0.042 0.000 2.938 318 I HA 0.300 4.477 4.170 0.012 0.000 0.285 318 I C 1.530 177.654 176.117 0.011 0.000 1.182 318 I CA -0.282 61.032 61.300 0.023 0.000 1.388 318 I CB 0.449 38.460 38.000 0.019 0.000 1.390 318 I HN 0.379 nan 8.210 nan 0.000 0.600 319 G N 3.022 111.818 108.800 -0.006 0.000 2.469 319 G HA2 -0.330 3.637 3.960 0.012 0.000 0.219 319 G HA3 -0.330 3.637 3.960 0.012 0.000 0.219 319 G C 1.334 176.221 174.900 -0.023 0.000 1.150 319 G CA 1.116 46.200 45.100 -0.025 0.000 0.763 319 G HN 0.941 nan 8.290 nan 0.000 0.561 320 N N -0.071 118.624 118.700 -0.009 0.000 2.205 320 N HA -0.119 4.629 4.740 0.012 0.000 0.186 320 N C 2.023 177.535 175.510 0.003 0.000 1.015 320 N CA 1.731 54.777 53.050 -0.006 0.000 0.862 320 N CB -0.040 38.447 38.487 -0.000 0.000 0.986 320 N HN 0.268 nan 8.380 nan 0.000 0.429 321 T N 0.538 115.102 114.554 0.016 0.000 2.894 321 T HA -0.045 4.312 4.350 0.012 0.000 0.258 321 T C 2.029 176.758 174.700 0.047 0.000 1.043 321 T CA 1.173 63.295 62.100 0.037 0.000 1.141 321 T CB -0.147 68.751 68.868 0.051 0.000 0.873 321 T HN 0.306 nan 8.240 nan 0.000 0.449 322 V N 2.181 122.111 119.914 0.027 0.000 2.594 322 V HA -0.162 3.965 4.120 0.012 0.000 0.253 322 V C 2.272 178.305 176.094 -0.101 0.000 1.069 322 V CA 1.807 64.099 62.300 -0.013 0.000 1.082 322 V CB -1.003 30.764 31.823 -0.093 0.000 0.680 322 V HN 0.591 nan 8.190 nan 0.000 0.469 323 K N 1.240 121.603 120.400 -0.062 0.000 2.057 323 K HA -0.152 4.175 4.320 0.012 0.000 0.206 323 K C 2.131 178.737 176.600 0.008 0.000 1.050 323 K CA 1.675 57.940 56.287 -0.038 0.000 0.935 323 K CB -0.494 31.978 32.500 -0.047 0.000 0.715 323 K HN 0.445 nan 8.250 nan 0.000 0.439 324 K N 1.038 121.452 120.400 0.023 0.000 2.057 324 K HA -0.124 4.204 4.320 0.012 0.000 0.206 324 K C 2.356 179.016 176.600 0.101 0.000 1.050 324 K CA 1.745 58.058 56.287 0.044 0.000 0.935 324 K CB -0.103 32.420 32.500 0.039 0.000 0.715 324 K HN 0.305 nan 8.250 nan 0.000 0.439 325 Q N -0.513 119.381 119.800 0.157 0.000 2.226 325 Q HA -0.190 4.157 4.340 0.012 0.000 0.204 325 Q C 1.747 178.010 176.000 0.437 0.000 0.975 325 Q CA 1.285 57.266 55.803 0.295 0.000 0.866 325 Q CB -0.079 28.903 28.738 0.406 0.000 0.915 325 Q HN 0.340 nan 8.270 nan 0.000 0.440 326 Y N 0.857 121.211 120.300 0.090 0.000 2.301 326 Y HA -0.018 4.541 4.550 0.014 0.000 0.295 326 Y C 1.950 177.858 175.900 0.013 0.000 1.119 326 Y CA 1.159 59.269 58.100 0.016 0.000 1.162 326 Y CB 0.110 38.339 38.460 -0.386 0.000 1.046 326 Y HN 0.029 nan 8.280 nan 0.000 0.538 327 E N -0.323 119.864 120.200 -0.022 0.000 2.170 327 E HA 0.137 4.494 4.350 0.012 0.000 0.191 327 E C 1.139 177.730 176.600 -0.015 0.000 0.981 327 E CA 0.606 56.930 56.400 -0.126 0.000 0.830 327 E CB -0.102 29.526 29.700 -0.120 0.000 0.775 327 E HN 0.454 nan 8.360 nan 0.000 0.470 328 G N -0.765 108.065 108.800 0.050 0.000 3.122 328 G HA2 0.510 4.477 3.960 0.012 0.000 0.180 328 G HA3 0.510 4.477 3.960 0.012 0.000 0.180 328 G C 0.244 175.188 174.900 0.075 0.000 1.279 328 G CA -0.206 44.926 45.100 0.053 0.000 0.987 328 G HN 0.443 nan 8.290 nan 0.000 0.589 329 G N -1.095 107.728 108.800 0.038 0.000 2.641 329 G HA2 -0.187 3.781 3.960 0.012 0.000 0.254 329 G HA3 -0.187 3.781 3.960 0.012 0.000 0.254 329 G C 0.854 175.741 174.900 -0.023 0.000 1.315 329 G CA 0.111 45.205 45.100 -0.009 0.000 0.907 329 G HN 0.740 nan 8.290 nan 0.000 0.572 330 I N -0.274 120.198 120.570 -0.164 0.000 2.353 330 I HA 0.018 4.195 4.170 0.012 0.000 0.248 330 I C 2.705 178.841 176.117 0.031 0.000 1.119 330 I CA 1.589 62.809 61.300 -0.135 0.000 1.417 330 I CB -1.085 36.709 38.000 -0.342 0.000 1.078 330 I HN 0.399 nan 8.210 nan 0.000 0.421 331 F N 1.467 121.449 119.950 0.053 0.000 2.367 331 F HA 0.027 4.561 4.527 0.012 0.000 0.298 331 F C 1.284 177.336 175.800 0.420 0.000 1.094 331 F CA -0.105 57.921 58.000 0.043 0.000 1.409 331 F CB -0.726 38.228 39.000 -0.077 0.000 1.064 331 F HN 0.027 nan 8.300 nan 0.000 0.528 332 K N 0.530 121.170 120.400 0.401 0.000 3.311 332 K HA -0.254 4.074 4.320 0.012 0.000 0.270 332 K C 1.040 177.710 176.600 0.117 0.000 0.927 332 K CA 0.217 56.665 56.287 0.268 0.000 0.706 332 K CB -1.899 30.770 32.500 0.282 0.000 1.418 332 K HN 0.361 nan 8.250 nan 0.000 0.459 333 I N 0.228 120.812 120.570 0.024 0.000 2.145 333 I HA -0.362 3.815 4.170 0.012 0.000 0.244 333 I C 2.490 178.185 176.117 -0.705 0.000 1.075 333 I CA 1.959 62.962 61.300 -0.496 0.000 1.332 333 I CB -0.292 37.699 38.000 -0.016 0.000 1.033 333 I HN 0.562 nan 8.210 nan 0.000 0.410 334 A N -0.354 122.191 122.820 -0.458 0.000 2.070 334 A HA -0.157 4.171 4.320 0.012 0.000 0.220 334 A C 2.372 179.754 177.584 -0.336 0.000 1.159 334 A CA 1.846 53.529 52.037 -0.589 0.000 0.656 334 A CB -0.549 17.788 19.000 -1.104 0.000 0.800 334 A HN 0.418 nan 8.150 nan 0.000 0.453 335 S N -1.209 114.348 115.700 -0.239 0.000 2.481 335 S HA -0.054 4.423 4.470 0.012 0.000 0.231 335 S C 1.224 175.900 174.600 0.127 0.000 0.996 335 S CA 0.950 59.141 58.200 -0.014 0.000 0.942 335 S CB -0.334 62.947 63.200 0.134 0.000 0.768 335 S HN 1.027 nan 8.310 nan 0.000 0.520 336 W N -0.628 120.736 121.300 0.107 0.000 2.199 336 W HA 0.594 5.261 4.660 0.013 0.000 0.264 336 W C -0.153 176.449 176.519 0.139 0.000 0.923 336 W CA -0.345 57.071 57.345 0.118 0.000 1.221 336 W CB -0.087 29.453 29.460 0.133 0.000 0.974 336 W HN 0.087 nan 8.180 nan 0.000 0.562 337 A N 2.716 125.434 122.820 -0.170 0.000 2.276 337 A HA 0.286 4.613 4.320 0.012 0.000 0.300 337 A C 1.002 178.645 177.584 0.098 0.000 1.235 337 A CA -0.097 51.938 52.037 -0.003 0.000 0.867 337 A CB 0.556 19.404 19.000 -0.254 0.000 1.137 337 A HN 0.128 nan 8.150 nan 0.000 0.527 338 D N 1.734 122.232 120.400 0.164 0.000 2.117 338 D HA -0.069 4.578 4.640 0.012 0.000 0.197 338 D C 0.324 176.681 176.300 0.096 0.000 0.987 338 D CA 1.532 55.611 54.000 0.132 0.000 0.829 338 D CB 0.106 40.981 40.800 0.126 0.000 0.961 338 D HN 0.507 nan 8.370 nan 0.000 0.460 339 L N 0.332 121.615 121.223 0.100 0.000 2.370 339 L HA 0.412 4.759 4.340 0.012 0.000 0.266 339 L C -0.156 176.809 176.870 0.159 0.000 1.002 339 L CA -0.918 53.924 54.840 0.002 0.000 0.818 339 L CB 2.643 44.576 42.059 -0.210 0.000 1.325 339 L HN -0.196 nan 8.230 nan 0.000 0.418 340 V N -1.264 118.685 119.914 0.059 0.000 3.158 340 V HA 0.758 4.886 4.120 0.012 0.000 0.311 340 V C -1.248 174.880 176.094 0.057 0.000 1.181 340 V CA -0.728 61.684 62.300 0.186 0.000 1.054 340 V CB 2.083 34.013 31.823 0.178 0.000 1.085 340 V HN 0.899 nan 8.190 nan 0.000 0.446 341 N N 0.203 119.004 118.700 0.168 0.000 2.405 341 N HA 0.879 5.626 4.740 0.012 0.000 0.285 341 N C -0.858 174.685 175.510 0.055 0.000 1.262 341 N CA -0.255 52.817 53.050 0.037 0.000 0.773 341 N CB 2.105 40.649 38.487 0.094 0.000 1.490 341 N HN 1.473 nan 8.380 nan 0.000 0.486 342 A N -0.027 122.780 122.820 -0.022 0.000 2.455 342 A HA 0.479 4.806 4.320 0.012 0.000 0.300 342 A C -1.109 176.458 177.584 -0.028 0.000 1.040 342 A CA -0.713 51.342 52.037 0.029 0.000 0.697 342 A CB 0.801 19.825 19.000 0.041 0.000 1.265 342 A HN 0.725 nan 8.150 nan 0.000 0.407 343 H N 1.369 120.494 119.070 0.091 0.000 2.707 343 H HA 0.187 4.750 4.556 0.012 0.000 0.359 343 H C 1.487 176.857 175.328 0.069 0.000 1.113 343 H CA 1.079 57.192 56.048 0.109 0.000 1.422 343 H CB 1.589 31.427 29.762 0.127 0.000 1.443 343 H HN 0.621 nan 8.280 nan 0.000 0.591 344 V N 0.993 121.027 119.914 0.201 0.000 3.608 344 V HA -0.034 4.093 4.120 0.012 0.000 0.269 344 V C 2.081 178.140 176.094 -0.057 0.000 1.245 344 V CA 0.461 62.756 62.300 -0.009 0.000 1.138 344 V CB -0.472 31.260 31.823 -0.152 0.000 0.841 344 V HN 0.463 nan 8.190 nan 0.000 0.451 345 V N 2.228 122.186 119.914 0.074 0.000 2.453 345 V HA -0.099 4.028 4.120 0.012 0.000 0.252 345 V C 0.460 176.576 176.094 0.037 0.000 1.068 345 V CA 2.810 65.160 62.300 0.083 0.000 1.070 345 V CB -1.053 30.883 31.823 0.189 0.000 0.664 345 V HN 0.621 nan 8.190 nan 0.000 0.461 346 P HA 0.255 nan 4.420 nan 0.000 0.237 346 P C 0.623 177.925 177.300 0.003 0.000 1.178 346 P CA 1.180 64.296 63.100 0.026 0.000 0.766 346 P CB -0.415 31.307 31.700 0.036 0.000 0.876 347 G N -0.088 108.702 108.800 -0.018 0.000 2.756 347 G HA2 -0.180 3.787 3.960 0.012 0.000 0.678 347 G HA3 -0.180 3.787 3.960 0.012 0.000 0.678 347 G C 0.885 175.767 174.900 -0.029 0.000 1.349 347 G CA -0.092 44.993 45.100 -0.024 0.000 0.847 347 G HN 0.191 nan 8.290 nan 0.000 0.548 348 S N -0.653 115.034 115.700 -0.021 0.000 2.507 348 S HA 0.135 4.612 4.470 0.012 0.000 0.235 348 S C 2.518 177.065 174.600 -0.088 0.000 0.988 348 S CA 1.549 59.714 58.200 -0.058 0.000 0.944 348 S CB -0.227 63.009 63.200 0.060 0.000 0.762 348 S HN 2.209 nan 8.310 nan 0.000 0.526 349 G N 1.380 110.159 108.800 -0.036 0.000 2.485 349 G HA2 -0.177 3.790 3.960 0.012 0.000 0.221 349 G HA3 -0.177 3.790 3.960 0.012 0.000 0.221 349 G C 1.374 176.241 174.900 -0.054 0.000 1.115 349 G CA 0.804 45.884 45.100 -0.033 0.000 0.751 349 G HN 0.484 nan 8.290 nan 0.000 0.567 350 V N 0.323 120.205 119.914 -0.054 0.000 2.343 350 V HA -0.165 3.962 4.120 0.012 0.000 0.247 350 V C 2.954 178.991 176.094 -0.096 0.000 1.051 350 V CA 2.047 64.316 62.300 -0.051 0.000 1.036 350 V CB -0.154 31.666 31.823 -0.005 0.000 0.654 350 V HN 0.230 nan 8.190 nan 0.000 0.451 351 V N -0.188 119.639 119.914 -0.146 0.000 2.379 351 V HA -0.210 3.917 4.120 0.012 0.000 0.245 351 V C 2.437 178.441 176.094 -0.150 0.000 1.044 351 V CA 2.251 64.453 62.300 -0.163 0.000 1.036 351 V CB -0.765 30.834 31.823 -0.374 0.000 0.664 351 V HN 0.524 nan 8.190 nan 0.000 0.453 352 K N 0.541 120.837 120.400 -0.173 0.000 2.097 352 K HA -0.109 4.219 4.320 0.012 0.000 0.206 352 K C 2.233 178.776 176.600 -0.095 0.000 1.049 352 K CA 1.481 57.718 56.287 -0.083 0.000 0.933 352 K CB -0.607 31.884 32.500 -0.016 0.000 0.717 352 K HN 0.554 nan 8.250 nan 0.000 0.442 353 G N 1.340 110.082 108.800 -0.098 0.000 2.404 353 G HA2 -0.207 3.760 3.960 0.012 0.000 0.215 353 G HA3 -0.207 3.760 3.960 0.012 0.000 0.215 353 G C 1.480 176.295 174.900 -0.142 0.000 1.174 353 G CA 0.467 45.506 45.100 -0.101 0.000 0.780 353 G HN 0.080 nan 8.290 nan 0.000 0.537 354 L N -0.077 121.037 121.223 -0.181 0.000 2.042 354 L HA -0.153 4.194 4.340 0.012 0.000 0.210 354 L C 3.129 179.779 176.870 -0.366 0.000 1.076 354 L CA 1.211 55.920 54.840 -0.219 0.000 0.749 354 L CB -0.469 41.450 42.059 -0.234 0.000 0.893 354 L HN 0.275 nan 8.230 nan 0.000 0.432 355 Q N -0.163 119.309 119.800 -0.547 0.000 2.135 355 Q HA -0.248 4.100 4.340 0.012 0.000 0.204 355 Q C 2.108 177.839 176.000 -0.448 0.000 0.981 355 Q CA 1.557 56.877 55.803 -0.805 0.000 0.856 355 Q CB -0.098 28.411 28.738 -0.381 0.000 0.902 355 Q HN 0.554 nan 8.270 nan 0.000 0.425 356 E N -0.371 119.675 120.200 -0.257 0.000 2.130 356 E HA -0.185 4.172 4.350 0.012 0.000 0.196 356 E C 1.952 178.439 176.600 -0.188 0.000 0.998 356 E CA 1.468 57.763 56.400 -0.174 0.000 0.806 356 E CB 0.095 29.725 29.700 -0.116 0.000 0.738 356 E HN 0.201 nan 8.360 nan 0.000 0.459 357 V N 0.071 119.867 119.914 -0.197 0.000 2.500 357 V HA -0.024 4.103 4.120 0.012 0.000 0.243 357 V C 2.284 178.212 176.094 -0.277 0.000 1.039 357 V CA 1.568 63.733 62.300 -0.224 0.000 1.053 357 V CB -0.360 31.322 31.823 -0.235 0.000 0.695 357 V HN 0.327 nan 8.190 nan 0.000 0.463 358 G N -0.061 108.592 108.800 -0.246 0.000 2.408 358 G HA2 -0.148 3.819 3.960 0.012 0.000 0.217 358 G HA3 -0.148 3.819 3.960 0.012 0.000 0.217 358 G C 1.600 176.403 174.900 -0.161 0.000 1.150 358 G CA 0.696 45.715 45.100 -0.135 0.000 0.776 358 G HN 0.412 nan 8.290 nan 0.000 0.542 359 L N 0.819 121.875 121.223 -0.279 0.000 2.017 359 L HA -0.032 4.315 4.340 0.012 0.000 0.208 359 L C 0.179 176.940 176.870 -0.181 0.000 1.073 359 L CA 1.090 55.854 54.840 -0.127 0.000 0.745 359 L CB -1.098 40.891 42.059 -0.118 0.000 0.894 359 L HN 0.167 nan 8.230 nan 0.000 0.432 360 P HA -0.173 nan 4.420 nan 0.000 0.218 360 P C 1.505 178.436 177.300 -0.614 0.000 1.148 360 P CA 1.420 64.337 63.100 -0.304 0.000 0.822 360 P CB 0.074 31.651 31.700 -0.205 0.000 0.784 361 L N -2.683 118.256 121.223 -0.474 0.000 2.611 361 L HA 0.129 4.476 4.340 0.012 0.000 0.229 361 L C -0.032 176.647 176.870 -0.318 0.000 1.137 361 L CA 0.032 54.614 54.840 -0.429 0.000 0.901 361 L CB -1.206 40.723 42.059 -0.216 0.000 1.098 361 L HN 0.178 nan 8.230 nan 0.000 0.456 362 H N -1.577 117.535 119.070 0.070 0.000 2.839 362 H HA -0.133 4.430 4.556 0.012 0.000 0.298 362 H C 0.211 175.661 175.328 0.203 0.000 1.224 362 H CA -0.063 56.056 56.048 0.118 0.000 1.144 362 H CB -1.344 28.457 29.762 0.065 0.000 1.372 362 H HN 0.214 nan 8.280 nan 0.000 0.408 363 R N 0.639 121.317 120.500 0.297 0.000 2.607 363 R HA 0.768 5.116 4.340 0.012 0.000 0.261 363 R C 0.993 177.501 176.300 0.346 0.000 1.051 363 R CA -0.109 56.186 56.100 0.325 0.000 1.110 363 R CB 1.206 31.726 30.300 0.368 0.000 1.158 363 R HN 0.292 nan 8.270 nan 0.000 0.543 364 G N -1.117 107.699 108.800 0.027 0.000 2.630 364 G HA2 0.535 4.502 3.960 0.012 0.000 0.296 364 G HA3 0.535 4.502 3.960 0.012 0.000 0.296 364 G C -1.365 173.133 174.900 -0.670 0.000 1.285 364 G CA -0.328 44.496 45.100 -0.461 0.000 0.958 364 G HN 0.574 nan 8.290 nan 0.000 0.479 365 C N 0.202 118.900 119.300 -1.004 0.000 2.797 365 C HA 0.812 5.279 4.460 0.012 0.000 0.306 365 C C -0.807 173.803 174.990 -0.634 0.000 1.207 365 C CA -0.699 57.798 59.018 -0.868 0.000 1.507 365 C CB 0.340 27.305 27.740 -1.291 0.000 2.028 365 C HN 0.638 nan 8.230 nan 0.000 0.475 366 L N 5.183 126.113 121.223 -0.488 0.000 2.341 366 L HA 0.598 4.945 4.340 0.012 0.000 0.278 366 L C -0.588 176.097 176.870 -0.310 0.000 1.005 366 L CA -0.499 54.073 54.840 -0.446 0.000 0.818 366 L CB 1.466 43.246 42.059 -0.465 0.000 1.259 366 L HN 0.505 nan 8.230 nan 0.000 0.418 367 L N 4.024 125.064 121.223 -0.306 0.000 2.307 367 L HA 0.474 4.821 4.340 0.012 0.000 0.282 367 L C -0.234 176.664 176.870 0.046 0.000 1.051 367 L CA -0.617 54.153 54.840 -0.117 0.000 0.804 367 L CB 1.918 43.917 42.059 -0.099 0.000 1.197 367 L HN 0.491 nan 8.230 nan 0.000 0.431 368 I N 2.778 123.382 120.570 0.057 0.000 2.329 368 I HA 0.098 4.276 4.170 0.012 0.000 0.295 368 I C 1.028 177.288 176.117 0.238 0.000 1.109 368 I CA 0.233 61.600 61.300 0.112 0.000 1.297 368 I CB 1.256 39.248 38.000 -0.014 0.000 1.433 368 I HN 0.785 nan 8.210 nan 0.000 0.509 369 A N 5.545 128.498 122.820 0.222 0.000 1.997 369 A HA 0.229 4.556 4.320 0.012 0.000 0.212 369 A C 0.685 178.368 177.584 0.165 0.000 1.178 369 A CA 0.662 52.809 52.037 0.182 0.000 0.698 369 A CB 0.219 19.232 19.000 0.022 0.000 0.842 369 A HN 0.670 nan 8.150 nan 0.000 0.458 370 E N -1.429 118.847 120.200 0.126 0.000 2.413 370 E HA 0.614 4.971 4.350 0.012 0.000 0.277 370 E C -1.421 175.225 176.600 0.075 0.000 0.958 370 E CA -0.554 55.892 56.400 0.077 0.000 0.779 370 E CB 1.876 31.601 29.700 0.041 0.000 1.278 370 E HN 0.241 nan 8.360 nan 0.000 0.456 371 M N 0.796 120.420 119.600 0.040 0.000 2.662 371 M HA 0.238 4.725 4.480 0.012 0.000 0.310 371 M C 0.717 177.022 176.300 0.008 0.000 1.204 371 M CA -0.624 54.699 55.300 0.037 0.000 0.891 371 M CB 2.035 34.656 32.600 0.036 0.000 1.732 371 M HN 0.648 nan 8.290 nan 0.000 0.467 372 S N -0.935 114.766 115.700 0.003 0.000 2.558 372 S HA 0.060 4.537 4.470 0.012 0.000 0.217 372 S C 0.566 175.131 174.600 -0.059 0.000 0.975 372 S CA -0.142 58.044 58.200 -0.023 0.000 0.912 372 S CB -0.399 62.786 63.200 -0.025 0.000 0.776 372 S HN 0.704 nan 8.310 nan 0.000 0.526 373 S N 2.290 117.958 115.700 -0.054 0.000 2.616 373 S HA 0.516 4.993 4.470 0.012 0.000 0.277 373 S C 0.154 174.716 174.600 -0.063 0.000 1.234 373 S CA -0.462 57.696 58.200 -0.071 0.000 1.028 373 S CB 0.777 63.941 63.200 -0.060 0.000 0.988 373 S HN 0.474 nan 8.310 nan 0.000 0.522 374 T N -1.253 113.261 114.554 -0.067 0.000 2.916 374 T HA 0.484 4.841 4.350 0.012 0.000 0.303 374 T C 1.366 176.035 174.700 -0.053 0.000 1.025 374 T CA 0.044 62.111 62.100 -0.055 0.000 1.142 374 T CB -0.002 68.835 68.868 -0.051 0.000 0.947 374 T HN 2.095 nan 8.240 nan 0.000 0.544 375 G N 1.908 110.678 108.800 -0.050 0.000 2.159 375 G HA2 -0.301 3.666 3.960 0.012 0.000 0.256 375 G HA3 -0.301 3.666 3.960 0.012 0.000 0.256 375 G C 0.311 175.168 174.900 -0.070 0.000 0.977 375 G CA 0.252 45.319 45.100 -0.054 0.000 0.652 375 G HN 1.469 nan 8.290 nan 0.000 0.531 376 S N -0.348 115.308 115.700 -0.073 0.000 2.593 376 S HA 0.249 4.726 4.470 0.012 0.000 0.300 376 S C 1.644 176.167 174.600 -0.129 0.000 1.267 376 S CA 0.377 58.519 58.200 -0.097 0.000 1.065 376 S CB 0.183 63.338 63.200 -0.076 0.000 0.807 376 S HN 0.561 nan 8.310 nan 0.000 0.499 377 L N 3.967 125.070 121.223 -0.199 0.000 2.592 377 L HA 0.258 4.605 4.340 0.012 0.000 0.227 377 L C 1.480 178.102 176.870 -0.413 0.000 1.127 377 L CA 0.027 54.717 54.840 -0.249 0.000 0.884 377 L CB -0.397 41.511 42.059 -0.251 0.000 1.065 377 L HN 0.763 nan 8.230 nan 0.000 0.457 378 A N 1.281 123.855 122.820 -0.411 0.000 3.063 378 A HA 0.401 4.729 4.320 0.012 0.000 0.263 378 A C 0.542 178.071 177.584 -0.092 0.000 1.736 378 A CA -0.053 51.716 52.037 -0.447 0.000 1.408 378 A CB -0.910 17.966 19.000 -0.206 0.000 1.108 378 A HN 0.326 nan 8.150 nan 0.000 0.621 379 T N -3.200 111.326 114.554 -0.047 0.000 2.901 379 T HA 0.749 5.106 4.350 0.012 0.000 0.293 379 T C 0.876 175.614 174.700 0.064 0.000 1.084 379 T CA 0.152 62.259 62.100 0.012 0.000 1.008 379 T CB 1.291 70.147 68.868 -0.020 0.000 1.170 379 T HN 1.924 nan 8.240 nan 0.000 0.509 380 G N 1.747 110.571 108.800 0.040 0.000 2.660 380 G HA2 -0.358 3.609 3.960 0.012 0.000 0.321 380 G HA3 -0.358 3.609 3.960 0.012 0.000 0.321 380 G C 0.601 175.537 174.900 0.059 0.000 1.246 380 G CA 0.951 46.074 45.100 0.039 0.000 1.000 380 G HN 0.821 nan 8.290 nan 0.000 0.550 381 D N -0.598 119.841 120.400 0.064 0.000 2.218 381 D HA -0.019 4.629 4.640 0.012 0.000 0.204 381 D C 1.844 178.195 176.300 0.084 0.000 0.976 381 D CA 1.576 55.610 54.000 0.057 0.000 0.853 381 D CB -0.200 40.627 40.800 0.046 0.000 0.939 381 D HN 0.477 nan 8.370 nan 0.000 0.481 382 Y N 1.381 121.680 120.300 -0.002 0.000 2.163 382 Y HA -0.243 4.306 4.550 -0.001 0.000 0.288 382 Y C 2.359 178.262 175.900 0.004 0.000 1.136 382 Y CA 1.851 59.954 58.100 0.005 0.000 1.147 382 Y CB -0.297 38.166 38.460 0.005 0.000 0.987 382 Y HN -0.120 nan 8.280 nan 0.000 0.509 383 T N 0.783 115.490 114.554 0.255 0.000 2.684 383 T HA -0.218 4.139 4.350 0.012 0.000 0.267 383 T C 1.850 176.551 174.700 0.001 0.000 1.036 383 T CA 1.917 64.091 62.100 0.123 0.000 1.148 383 T CB -0.265 68.642 68.868 0.064 0.000 0.863 383 T HN 0.347 nan 8.240 nan 0.000 0.436 384 R N 0.788 121.287 120.500 -0.001 0.000 2.096 384 R HA 0.044 4.391 4.340 0.012 0.000 0.235 384 R C 2.853 179.135 176.300 -0.030 0.000 1.127 384 R CA 1.187 57.272 56.100 -0.024 0.000 0.968 384 R CB -0.488 29.807 30.300 -0.007 0.000 0.861 384 R HN 0.372 nan 8.270 nan 0.000 0.440 385 A N 1.389 124.180 122.820 -0.050 0.000 1.908 385 A HA -0.171 4.156 4.320 0.012 0.000 0.218 385 A C 2.385 179.927 177.584 -0.071 0.000 1.181 385 A CA 1.801 53.791 52.037 -0.077 0.000 0.627 385 A CB -0.655 18.256 19.000 -0.149 0.000 0.818 385 A HN 0.411 nan 8.150 nan 0.000 0.445 386 A N -0.558 122.211 122.820 -0.085 0.000 1.883 386 A HA -0.035 4.292 4.320 0.012 0.000 0.217 386 A C 2.248 179.900 177.584 0.114 0.000 1.186 386 A CA 1.934 53.972 52.037 0.002 0.000 0.624 386 A CB -0.998 18.032 19.000 0.051 0.000 0.822 386 A HN 0.434 nan 8.150 nan 0.000 0.444 387 V N -0.039 119.892 119.914 0.027 0.000 2.295 387 V HA -0.275 3.853 4.120 0.012 0.000 0.246 387 V C 2.621 178.772 176.094 0.094 0.000 1.049 387 V CA 2.219 64.540 62.300 0.036 0.000 1.024 387 V CB -0.880 30.861 31.823 -0.138 0.000 0.648 387 V HN 0.516 nan 8.190 nan 0.000 0.447 388 R N -0.629 119.904 120.500 0.055 0.000 2.083 388 R HA -0.216 4.132 4.340 0.012 0.000 0.237 388 R C 2.391 178.747 176.300 0.093 0.000 1.137 388 R CA 2.174 58.314 56.100 0.068 0.000 0.951 388 R CB -0.460 29.864 30.300 0.040 0.000 0.851 388 R HN 0.449 nan 8.270 nan 0.000 0.434 389 M N 0.165 119.818 119.600 0.087 0.000 2.149 389 M HA -0.178 4.309 4.480 0.012 0.000 0.261 389 M C 2.205 178.617 176.300 0.187 0.000 1.064 389 M CA 1.919 57.305 55.300 0.144 0.000 1.102 389 M CB -0.085 32.550 32.600 0.059 0.000 1.369 389 M HN 0.262 nan 8.290 nan 0.000 0.408 390 A N 0.014 122.868 122.820 0.056 0.000 1.898 390 A HA -0.186 4.141 4.320 0.012 0.000 0.216 390 A C 1.799 179.436 177.584 0.089 0.000 1.181 390 A CA 1.847 53.813 52.037 -0.118 0.000 0.620 390 A CB -0.751 17.890 19.000 -0.598 0.000 0.819 390 A HN 0.643 nan 8.150 nan 0.000 0.442 391 E N -0.201 120.103 120.200 0.174 0.000 2.153 391 E HA -0.189 4.169 4.350 0.012 0.000 0.194 391 E C 1.655 178.365 176.600 0.183 0.000 0.988 391 E CA 1.344 57.937 56.400 0.322 0.000 0.811 391 E CB -0.130 29.721 29.700 0.253 0.000 0.746 391 E HN 0.733 nan 8.360 nan 0.000 0.466 392 E N -0.458 119.798 120.200 0.093 0.000 2.481 392 E HA -0.039 4.318 4.350 0.012 0.000 0.195 392 E C 0.045 176.423 176.600 -0.370 0.000 1.047 392 E CA 0.357 56.696 56.400 -0.103 0.000 0.867 392 E CB 0.238 29.859 29.700 -0.132 0.000 0.858 392 E HN 0.346 nan 8.360 nan 0.000 0.513 393 H N -1.160 117.970 119.070 0.100 0.000 2.674 393 H HA 0.101 4.663 4.556 0.010 0.000 0.235 393 H C 1.030 176.446 175.328 0.148 0.000 1.330 393 H CA -0.112 56.003 56.048 0.111 0.000 1.052 393 H CB 0.557 30.378 29.762 0.099 0.000 1.954 393 H HN 0.032 nan 8.280 nan 0.000 0.566 394 S N -0.575 115.255 115.700 0.217 0.000 2.507 394 S HA -0.144 4.333 4.470 0.012 0.000 0.235 394 S C 1.546 176.281 174.600 0.225 0.000 0.988 394 S CA 0.802 59.139 58.200 0.228 0.000 0.944 394 S CB 0.146 63.434 63.200 0.146 0.000 0.762 394 S HN 0.522 nan 8.310 nan 0.000 0.526 395 E N -0.374 119.963 120.200 0.228 0.000 2.268 395 E HA -0.025 4.332 4.350 0.012 0.000 0.195 395 E C 1.307 178.187 176.600 0.466 0.000 0.995 395 E CA 0.994 57.558 56.400 0.274 0.000 0.836 395 E CB -0.096 29.713 29.700 0.181 0.000 0.763 395 E HN 0.692 nan 8.360 nan 0.000 0.491 396 F N 0.036 120.092 119.950 0.176 0.000 2.619 396 F HA 0.160 4.694 4.527 0.011 0.000 0.281 396 F C 0.496 176.238 175.800 -0.097 0.000 1.065 396 F CA -0.116 57.928 58.000 0.073 0.000 1.304 396 F CB 0.638 39.668 39.000 0.049 0.000 1.059 396 F HN -0.381 nan 8.300 nan 0.000 0.648 397 V N 3.340 123.180 119.914 -0.125 0.000 2.455 397 V HA 0.146 4.273 4.120 0.012 0.000 0.273 397 V C 1.140 177.117 176.094 -0.194 0.000 1.045 397 V CA 0.327 62.436 62.300 -0.318 0.000 0.976 397 V CB 0.861 32.545 31.823 -0.231 0.000 0.993 397 V HN 0.210 nan 8.190 nan 0.000 0.475 398 V N 2.207 121.904 119.914 -0.362 0.000 3.578 398 V HA 0.799 4.926 4.120 0.012 0.000 0.290 398 V C 0.702 176.712 176.094 -0.139 0.000 1.376 398 V CA 0.945 63.121 62.300 -0.207 0.000 1.083 398 V CB -0.186 31.427 31.823 -0.351 0.000 0.911 398 V HN 1.057 nan 8.190 nan 0.000 0.433 399 G N -0.051 108.447 108.800 -0.503 0.000 2.404 399 G HA2 0.409 4.376 3.960 0.012 0.000 0.253 399 G HA3 0.409 4.376 3.960 0.012 0.000 0.253 399 G C -1.786 172.428 174.900 -1.142 0.000 1.253 399 G CA -0.489 44.117 45.100 -0.823 0.000 0.917 399 G HN 0.182 nan 8.290 nan 0.000 0.480 400 F N -0.177 119.590 119.950 -0.304 0.000 2.588 400 F HA 0.672 5.208 4.527 0.015 0.000 0.310 400 F C -0.123 175.610 175.800 -0.112 0.000 1.082 400 F CA -1.025 56.853 58.000 -0.204 0.000 0.929 400 F CB 2.088 41.002 39.000 -0.143 0.000 1.254 400 F HN 0.193 nan 8.300 nan 0.000 0.455 401 I N 2.698 123.343 120.570 0.126 0.000 2.325 401 I HA 0.468 4.645 4.170 0.012 0.000 0.291 401 I C 0.043 176.261 176.117 0.169 0.000 1.019 401 I CA -0.076 61.299 61.300 0.125 0.000 1.302 401 I CB 0.447 38.506 38.000 0.098 0.000 1.401 401 I HN 0.711 nan 8.210 nan 0.000 0.485 402 S N 3.064 118.862 115.700 0.163 0.000 2.615 402 S HA 0.591 5.068 4.470 0.012 0.000 0.269 402 S C 0.337 174.994 174.600 0.094 0.000 1.161 402 S CA -0.339 57.936 58.200 0.126 0.000 0.817 402 S CB 1.443 64.725 63.200 0.137 0.000 1.131 402 S HN 0.635 nan 8.310 nan 0.000 0.467 403 G N 0.182 109.015 108.800 0.054 0.000 2.939 403 G HA2 0.459 4.426 3.960 0.012 0.000 0.210 403 G HA3 0.459 4.426 3.960 0.012 0.000 0.210 403 G C 0.339 175.252 174.900 0.021 0.000 1.160 403 G CA 0.503 45.627 45.100 0.041 0.000 0.770 403 G HN 1.517 nan 8.290 nan 0.000 0.543 404 S N -1.533 114.162 115.700 -0.008 0.000 2.672 404 S HA 0.506 4.984 4.470 0.012 0.000 0.271 404 S C -0.709 173.768 174.600 -0.206 0.000 1.171 404 S CA -1.004 57.154 58.200 -0.069 0.000 0.817 404 S CB 1.711 64.873 63.200 -0.065 0.000 1.150 404 S HN 0.212 nan 8.310 nan 0.000 0.478 405 R N 0.448 120.744 120.500 -0.341 0.000 2.484 405 R HA 0.357 4.705 4.340 0.012 0.000 0.293 405 R C 0.795 176.862 176.300 -0.388 0.000 1.023 405 R CA 0.488 56.166 56.100 -0.704 0.000 1.037 405 R CB 0.319 30.362 30.300 -0.428 0.000 0.951 405 R HN 0.818 nan 8.270 nan 0.000 0.418 406 V N -0.037 119.692 119.914 -0.307 0.000 3.562 406 V HA 0.251 4.379 4.120 0.012 0.000 0.270 406 V C 0.256 176.270 176.094 -0.133 0.000 1.418 406 V CA 0.152 62.331 62.300 -0.202 0.000 1.033 406 V CB 0.918 32.543 31.823 -0.330 0.000 0.820 406 V HN 0.504 nan 8.190 nan 0.000 0.441 407 S N 0.247 115.997 115.700 0.084 0.000 2.503 407 S HA 0.634 5.111 4.470 0.012 0.000 0.301 407 S C 0.447 175.200 174.600 0.254 0.000 1.087 407 S CA -0.666 57.652 58.200 0.196 0.000 1.042 407 S CB 1.745 65.200 63.200 0.425 0.000 1.043 407 S HN 0.210 nan 8.310 nan 0.000 0.489 408 M N 2.593 122.305 119.600 0.188 0.000 2.561 408 M HA 0.175 4.662 4.480 0.012 0.000 0.238 408 M C 0.035 176.441 176.300 0.177 0.000 1.131 408 M CA 0.573 55.964 55.300 0.152 0.000 1.046 408 M CB -0.956 31.699 32.600 0.092 0.000 1.532 408 M HN 0.503 nan 8.290 nan 0.000 0.497 409 K N 2.152 122.701 120.400 0.248 0.000 2.312 409 K HA 0.148 4.475 4.320 0.012 0.000 0.287 409 K C -1.562 175.130 176.600 0.153 0.000 1.062 409 K CA -1.305 55.081 56.287 0.164 0.000 0.934 409 K CB 0.943 33.525 32.500 0.137 0.000 1.027 409 K HN -0.057 nan 8.250 nan 0.000 0.478 410 P HA -0.085 nan 4.420 nan 0.000 0.237 410 P C 0.053 177.379 177.300 0.043 0.000 1.178 410 P CA 0.870 64.031 63.100 0.101 0.000 0.766 410 P CB 0.424 32.170 31.700 0.076 0.000 0.876 411 E N -0.515 119.629 120.200 -0.093 0.000 2.274 411 E HA -0.003 4.354 4.350 0.012 0.000 0.194 411 E C 0.404 176.876 176.600 -0.213 0.000 0.996 411 E CA 0.494 56.773 56.400 -0.202 0.000 0.840 411 E CB -0.564 28.915 29.700 -0.368 0.000 0.772 411 E HN 0.362 nan 8.360 nan 0.000 0.491 412 F N 0.559 120.517 119.950 0.013 0.000 2.396 412 F HA 0.263 4.799 4.527 0.015 0.000 0.343 412 F C 0.407 176.134 175.800 -0.122 0.000 1.104 412 F CA -1.019 56.926 58.000 -0.092 0.000 1.161 412 F CB 0.680 39.664 39.000 -0.026 0.000 1.146 412 F HN -0.196 nan 8.300 nan 0.000 0.522 413 L N 3.219 124.448 121.223 0.008 0.000 2.379 413 L HA 0.355 4.702 4.340 0.012 0.000 0.269 413 L C -0.798 175.961 176.870 -0.186 0.000 1.084 413 L CA -0.572 54.243 54.840 -0.042 0.000 0.802 413 L CB 0.849 42.861 42.059 -0.079 0.000 1.175 413 L HN 0.561 nan 8.230 nan 0.000 0.448 414 H N 2.325 121.488 119.070 0.156 0.000 2.589 414 H HA 0.556 5.118 4.556 0.011 0.000 0.335 414 H C -1.179 174.203 175.328 0.090 0.000 1.019 414 H CA -0.520 55.623 56.048 0.159 0.000 1.213 414 H CB 1.404 31.266 29.762 0.166 0.000 1.472 414 H HN 0.208 nan 8.280 nan 0.000 0.508 415 L N 2.959 124.276 121.223 0.156 0.000 2.341 415 L HA 0.475 4.823 4.340 0.012 0.000 0.278 415 L C -0.064 176.883 176.870 0.129 0.000 1.005 415 L CA -0.275 54.628 54.840 0.105 0.000 0.818 415 L CB 1.955 44.032 42.059 0.030 0.000 1.259 415 L HN 0.635 nan 8.230 nan 0.000 0.418 416 T N 4.303 118.929 114.554 0.120 0.000 2.833 416 T HA 0.524 4.882 4.350 0.012 0.000 0.297 416 T C -2.607 172.153 174.700 0.100 0.000 1.015 416 T CA -1.080 61.087 62.100 0.111 0.000 0.963 416 T CB 1.720 70.652 68.868 0.107 0.000 0.955 416 T HN 0.282 nan 8.240 nan 0.000 0.449 417 P HA 0.509 nan 4.420 nan 0.000 0.284 417 P C 0.459 177.817 177.300 0.096 0.000 1.292 417 P CA -0.201 62.951 63.100 0.088 0.000 0.800 417 P CB 0.596 32.342 31.700 0.077 0.000 1.188 418 G N -1.683 107.194 108.800 0.128 0.000 2.341 418 G HA2 -0.067 3.900 3.960 0.012 0.000 0.278 418 G HA3 -0.067 3.900 3.960 0.012 0.000 0.278 418 G C -0.562 174.525 174.900 0.313 0.000 1.111 418 G CA -0.227 44.967 45.100 0.158 0.000 0.982 418 G HN 0.473 nan 8.290 nan 0.000 0.502 419 V N 0.516 120.628 119.914 0.329 0.000 2.588 419 V HA 0.783 4.910 4.120 0.012 0.000 0.304 419 V C 0.132 176.270 176.094 0.073 0.000 1.042 419 V CA -0.560 61.868 62.300 0.214 0.000 0.877 419 V CB 1.928 33.826 31.823 0.125 0.000 0.996 419 V HN 0.565 nan 8.190 nan 0.000 0.425 420 Q N 2.402 122.257 119.800 0.092 0.000 2.482 420 Q HA 0.480 4.827 4.340 0.012 0.000 0.286 420 Q C 0.307 176.411 176.000 0.174 0.000 1.007 420 Q CA -0.845 54.992 55.803 0.056 0.000 0.801 420 Q CB 2.965 31.460 28.738 -0.406 0.000 1.455 420 Q HN 0.542 nan 8.270 nan 0.000 0.398 421 L N 0.174 121.490 121.223 0.155 0.000 2.046 421 L HA -0.087 4.260 4.340 0.012 0.000 0.208 421 L C 0.591 177.465 176.870 0.008 0.000 1.077 421 L CA 1.306 56.140 54.840 -0.009 0.000 0.747 421 L CB -0.068 41.888 42.059 -0.172 0.000 0.896 421 L HN 0.497 nan 8.230 nan 0.000 0.432 422 E N 0.205 120.409 120.200 0.008 0.000 2.248 422 E HA 0.399 4.756 4.350 0.012 0.000 0.272 422 E C -0.255 176.376 176.600 0.053 0.000 1.008 422 E CA -0.328 56.083 56.400 0.018 0.000 0.856 422 E CB 1.439 31.143 29.700 0.006 0.000 1.120 422 E HN 0.075 nan 8.360 nan 0.000 0.397 423 A N 1.061 123.919 122.820 0.063 0.000 2.483 423 A HA 0.509 4.837 4.320 0.012 0.000 0.238 423 A C 0.739 178.397 177.584 0.123 0.000 1.070 423 A CA 1.009 53.101 52.037 0.092 0.000 0.770 423 A CB 0.069 19.106 19.000 0.063 0.000 1.008 423 A HN 0.698 nan 8.150 nan 0.000 0.497 424 G N -0.287 108.618 108.800 0.175 0.000 2.366 424 G HA2 0.613 4.580 3.960 0.012 0.000 0.190 424 G HA3 0.613 4.580 3.960 0.012 0.000 0.190 424 G C -0.108 174.917 174.900 0.208 0.000 1.299 424 G CA 0.241 45.449 45.100 0.179 0.000 1.056 424 G HN 2.417 nan 8.290 nan 0.000 0.468 425 G N -0.833 108.097 108.800 0.216 0.000 2.428 425 G HA2 0.683 4.650 3.960 0.012 0.000 0.304 425 G HA3 0.683 4.650 3.960 0.012 0.000 0.304 425 G C -1.661 173.279 174.900 0.066 0.000 1.303 425 G CA 0.944 46.022 45.100 -0.037 0.000 0.825 425 G HN 1.478 nan 8.290 nan 0.000 0.484 426 D N -2.067 118.308 120.400 -0.042 0.000 2.650 426 D HA 0.338 4.985 4.640 0.012 0.000 0.255 426 D C 0.812 177.109 176.300 -0.006 0.000 1.135 426 D CA -0.577 53.437 54.000 0.023 0.000 1.099 426 D CB 0.504 41.328 40.800 0.039 0.000 1.273 426 D HN 0.326 nan 8.370 nan 0.000 0.628 427 N N -0.714 117.988 118.700 0.003 0.000 2.461 427 N HA 0.007 4.754 4.740 0.012 0.000 0.188 427 N C 0.304 175.804 175.510 -0.017 0.000 1.134 427 N CA 0.258 53.305 53.050 -0.005 0.000 0.878 427 N CB -0.162 38.326 38.487 0.002 0.000 0.972 427 N HN 0.447 nan 8.380 nan 0.000 0.456 428 L N -0.833 120.373 121.223 -0.028 0.000 3.186 428 L HA 0.431 4.778 4.340 0.012 0.000 0.317 428 L C 0.771 177.610 176.870 -0.051 0.000 1.296 428 L CA -0.261 54.558 54.840 -0.035 0.000 0.870 428 L CB 0.519 42.560 42.059 -0.031 0.000 1.302 428 L HN 0.223 nan 8.230 nan 0.000 0.590 429 G N -0.077 108.686 108.800 -0.060 0.000 2.176 429 G HA2 -0.333 3.634 3.960 0.012 0.000 0.253 429 G HA3 -0.333 3.634 3.960 0.012 0.000 0.253 429 G C 0.249 175.082 174.900 -0.112 0.000 0.979 429 G CA 0.206 45.262 45.100 -0.074 0.000 0.641 429 G HN 0.418 nan 8.290 nan 0.000 0.530 430 Q N 0.968 120.676 119.800 -0.154 0.000 2.352 430 Q HA 0.595 4.942 4.340 0.012 0.000 0.260 430 Q C 0.264 176.035 176.000 -0.382 0.000 0.976 430 Q CA 0.566 56.204 55.803 -0.276 0.000 0.881 430 Q CB 0.344 28.873 28.738 -0.347 0.000 1.235 430 Q HN 0.597 nan 8.270 nan 0.000 0.419 431 Q N 2.560 122.117 119.800 -0.405 0.000 2.375 431 Q HA 0.436 4.784 4.340 0.012 0.000 0.271 431 Q C -1.372 174.404 176.000 -0.372 0.000 1.074 431 Q CA -0.768 54.837 55.803 -0.329 0.000 0.808 431 Q CB 1.771 30.427 28.738 -0.137 0.000 1.327 431 Q HN 0.569 nan 8.270 nan 0.000 0.441 432 Y N 0.847 121.161 120.300 0.022 0.000 2.377 432 Y HA 0.440 4.998 4.550 0.013 0.000 0.339 432 Y C -0.278 175.644 175.900 0.037 0.000 1.011 432 Y CA -0.802 57.318 58.100 0.033 0.000 1.093 432 Y CB 1.718 40.202 38.460 0.040 0.000 1.201 432 Y HN 0.613 nan 8.280 nan 0.000 0.455 433 N N -0.435 118.400 118.700 0.224 0.000 2.380 433 N HA 0.560 5.307 4.740 0.012 0.000 0.290 433 N C -1.171 174.429 175.510 0.150 0.000 1.236 433 N CA -0.972 52.166 53.050 0.147 0.000 0.780 433 N CB 1.570 40.117 38.487 0.099 0.000 1.438 433 N HN 0.551 nan 8.380 nan 0.000 0.491 434 S N -0.023 115.745 115.700 0.113 0.000 2.617 434 S HA 0.348 4.825 4.470 0.012 0.000 0.269 434 S C -1.879 172.791 174.600 0.117 0.000 1.292 434 S CA -0.920 57.346 58.200 0.111 0.000 1.010 434 S CB 1.532 64.775 63.200 0.070 0.000 0.944 434 S HN 0.312 nan 8.310 nan 0.000 0.536 435 P HA -0.165 nan 4.420 nan 0.000 0.216 435 P C 1.650 179.011 177.300 0.103 0.000 1.153 435 P CA 1.293 64.477 63.100 0.140 0.000 0.858 435 P CB 0.002 31.804 31.700 0.169 0.000 0.789 436 Q N -0.152 119.693 119.800 0.076 0.000 2.124 436 Q HA -0.246 4.101 4.340 0.012 0.000 0.202 436 Q C 2.192 178.220 176.000 0.047 0.000 0.977 436 Q CA 1.589 57.424 55.803 0.054 0.000 0.850 436 Q CB -0.280 28.479 28.738 0.035 0.000 0.901 436 Q HN 0.064 nan 8.270 nan 0.000 0.429 437 E N -0.251 119.980 120.200 0.051 0.000 2.031 437 E HA -0.151 4.206 4.350 0.012 0.000 0.193 437 E C 1.819 178.447 176.600 0.047 0.000 0.994 437 E CA 1.758 58.184 56.400 0.044 0.000 0.800 437 E CB -0.323 29.406 29.700 0.048 0.000 0.752 437 E HN 0.232 nan 8.360 nan 0.000 0.447 438 V N 0.490 120.443 119.914 0.066 0.000 2.346 438 V HA -0.149 3.978 4.120 0.012 0.000 0.244 438 V C 2.225 178.361 176.094 0.071 0.000 1.037 438 V CA 1.331 63.672 62.300 0.068 0.000 1.029 438 V CB -0.304 31.573 31.823 0.090 0.000 0.663 438 V HN 0.316 nan 8.190 nan 0.000 0.454 439 I N 0.567 121.192 120.570 0.090 0.000 2.296 439 I HA 0.011 4.189 4.170 0.012 0.000 0.242 439 I C 2.555 178.713 176.117 0.068 0.000 1.087 439 I CA 1.861 63.225 61.300 0.106 0.000 1.393 439 I CB -1.923 36.165 38.000 0.147 0.000 1.093 439 I HN 0.332 nan 8.210 nan 0.000 0.421 440 G N 1.345 110.174 108.800 0.049 0.000 2.424 440 G HA2 -0.160 3.807 3.960 0.012 0.000 0.214 440 G HA3 -0.160 3.807 3.960 0.012 0.000 0.214 440 G C 1.669 176.571 174.900 0.004 0.000 1.202 440 G CA 0.401 45.511 45.100 0.017 0.000 0.793 440 G HN 0.196 nan 8.290 nan 0.000 0.534 441 K N 0.278 120.684 120.400 0.010 0.000 2.166 441 K HA 0.164 4.491 4.320 0.012 0.000 0.201 441 K C 2.317 178.914 176.600 -0.004 0.000 1.052 441 K CA 0.375 56.662 56.287 0.000 0.000 0.969 441 K CB -0.079 32.423 32.500 0.004 0.000 0.761 441 K HN 0.211 nan 8.250 nan 0.000 0.459 442 R N -0.215 120.286 120.500 0.002 0.000 2.312 442 R HA 0.098 4.445 4.340 0.012 0.000 0.205 442 R C 0.557 176.837 176.300 -0.034 0.000 0.904 442 R CA 0.545 56.637 56.100 -0.014 0.000 1.052 442 R CB 0.368 30.666 30.300 -0.005 0.000 1.014 442 R HN 0.330 nan 8.270 nan 0.000 0.503 443 G N 1.474 110.267 108.800 -0.011 0.000 2.160 443 G HA2 -0.311 3.656 3.960 0.012 0.000 0.251 443 G HA3 -0.311 3.656 3.960 0.012 0.000 0.251 443 G C 0.124 175.020 174.900 -0.006 0.000 1.008 443 G CA 0.621 45.715 45.100 -0.010 0.000 0.724 443 G HN 0.366 nan 8.290 nan 0.000 0.514 444 S N -1.079 114.637 115.700 0.027 0.000 2.624 444 S HA 0.474 4.951 4.470 0.012 0.000 0.263 444 S C 1.279 175.999 174.600 0.200 0.000 1.287 444 S CA 0.391 58.649 58.200 0.096 0.000 0.990 444 S CB 0.703 63.968 63.200 0.108 0.000 0.950 444 S HN 0.210 nan 8.310 nan 0.000 0.561 445 D N 0.686 121.243 120.400 0.262 0.000 2.338 445 D HA 0.285 4.932 4.640 0.012 0.000 0.224 445 D C 0.077 176.485 176.300 0.179 0.000 0.967 445 D CA 0.877 55.050 54.000 0.289 0.000 0.896 445 D CB 0.205 41.159 40.800 0.257 0.000 1.028 445 D HN 0.429 nan 8.370 nan 0.000 0.493 446 I N 1.528 122.170 120.570 0.120 0.000 2.582 446 I HA 0.272 4.449 4.170 0.012 0.000 0.292 446 I C -0.412 175.764 176.117 0.099 0.000 1.066 446 I CA -1.069 60.275 61.300 0.073 0.000 1.053 446 I CB 2.818 40.824 38.000 0.009 0.000 1.241 446 I HN -0.169 nan 8.210 nan 0.000 0.421 447 I N 3.940 124.569 120.570 0.099 0.000 2.385 447 I HA 0.573 4.750 4.170 0.012 0.000 0.294 447 I C -0.792 175.357 176.117 0.052 0.000 0.988 447 I CA -0.414 60.941 61.300 0.091 0.000 1.265 447 I CB 1.255 39.325 38.000 0.117 0.000 1.388 447 I HN 0.376 nan 8.210 nan 0.000 0.480 448 I N 6.557 127.155 120.570 0.046 0.000 2.339 448 I HA 0.454 4.631 4.170 0.012 0.000 0.290 448 I C -0.671 175.424 176.117 -0.038 0.000 0.994 448 I CA -0.768 60.542 61.300 0.016 0.000 1.191 448 I CB 1.752 39.786 38.000 0.056 0.000 1.343 448 I HN 0.391 nan 8.210 nan 0.000 0.458 449 V N 5.556 125.400 119.914 -0.117 0.000 2.623 449 V HA 0.547 4.675 4.120 0.012 0.000 0.304 449 V C 0.482 176.461 176.094 -0.193 0.000 1.054 449 V CA -0.339 61.822 62.300 -0.231 0.000 0.882 449 V CB 1.440 32.946 31.823 -0.528 0.000 1.002 449 V HN 0.939 nan 8.190 nan 0.000 0.424 450 G N 3.115 111.830 108.800 -0.141 0.000 2.534 450 G HA2 0.110 4.077 3.960 0.012 0.000 0.224 450 G HA3 0.110 4.077 3.960 0.012 0.000 0.224 450 G C 1.073 175.909 174.900 -0.106 0.000 1.822 450 G CA -0.104 44.938 45.100 -0.097 0.000 0.805 450 G HN 0.540 nan 8.290 nan 0.000 0.649 451 R N 0.404 120.865 120.500 -0.066 0.000 2.120 451 R HA -0.011 4.336 4.340 0.012 0.000 0.234 451 R C 2.665 178.905 176.300 -0.101 0.000 1.123 451 R CA 1.032 57.098 56.100 -0.057 0.000 0.975 451 R CB -0.502 29.795 30.300 -0.005 0.000 0.866 451 R HN 0.392 nan 8.270 nan 0.000 0.446 452 G N 0.831 109.517 108.800 -0.190 0.000 2.475 452 G HA2 -0.246 3.721 3.960 0.012 0.000 0.220 452 G HA3 -0.246 3.721 3.960 0.012 0.000 0.220 452 G C 1.342 176.213 174.900 -0.049 0.000 1.125 452 G CA 0.889 45.889 45.100 -0.167 0.000 0.755 452 G HN 0.227 nan 8.290 nan 0.000 0.565 453 I N -0.043 120.445 120.570 -0.137 0.000 2.685 453 I HA 0.081 4.258 4.170 0.012 0.000 0.251 453 I C 2.299 178.397 176.117 -0.031 0.000 1.102 453 I CA -0.065 61.208 61.300 -0.045 0.000 1.442 453 I CB -0.001 37.942 38.000 -0.096 0.000 1.194 453 I HN -0.029 nan 8.210 nan 0.000 0.448 454 I N 0.722 121.259 120.570 -0.054 0.000 2.286 454 I HA -0.198 3.979 4.170 0.012 0.000 0.248 454 I C 2.377 178.481 176.117 -0.022 0.000 1.115 454 I CA 1.558 62.836 61.300 -0.038 0.000 1.392 454 I CB -1.236 36.740 38.000 -0.040 0.000 1.065 454 I HN 0.123 nan 8.210 nan 0.000 0.418 455 S N 0.607 116.296 115.700 -0.019 0.000 2.527 455 S HA 0.210 4.687 4.470 0.012 0.000 0.222 455 S C 1.171 175.770 174.600 -0.002 0.000 0.985 455 S CA 0.136 58.331 58.200 -0.009 0.000 0.921 455 S CB -0.207 62.988 63.200 -0.008 0.000 0.772 455 S HN 0.445 nan 8.310 nan 0.000 0.529 456 A N 1.129 123.951 122.820 0.003 0.000 2.425 456 A HA 0.671 4.998 4.320 0.012 0.000 0.242 456 A C 1.554 179.141 177.584 0.005 0.000 1.077 456 A CA 0.226 52.270 52.037 0.011 0.000 0.781 456 A CB -0.018 19.000 19.000 0.029 0.000 1.020 456 A HN 0.320 nan 8.150 nan 0.000 0.494 457 A N 0.632 123.454 122.820 0.004 0.000 1.902 457 A HA -0.017 4.311 4.320 0.012 0.000 0.217 457 A C 0.965 178.549 177.584 0.000 0.000 1.181 457 A CA 1.941 53.979 52.037 0.001 0.000 0.623 457 A CB -0.237 18.764 19.000 0.000 0.000 0.818 457 A HN 0.787 nan 8.150 nan 0.000 0.443 458 D N -1.601 118.800 120.400 0.002 0.000 2.472 458 D HA 0.457 5.104 4.640 0.012 0.000 0.234 458 D C 0.791 177.094 176.300 0.005 0.000 1.088 458 D CA -0.457 53.544 54.000 0.001 0.000 0.882 458 D CB 0.770 41.571 40.800 0.000 0.000 1.037 458 D HN -0.002 nan 8.370 nan 0.000 0.520 459 R N 2.148 122.648 120.500 -0.000 0.000 2.148 459 R HA 0.106 4.453 4.340 0.012 0.000 0.223 459 R C 1.837 178.136 176.300 -0.001 0.000 1.088 459 R CA 0.809 56.908 56.100 -0.001 0.000 0.985 459 R CB -0.181 30.109 30.300 -0.017 0.000 0.880 459 R HN 0.455 nan 8.270 nan 0.000 0.451 460 L N -0.043 121.176 121.223 -0.008 0.000 2.056 460 L HA -0.108 4.239 4.340 0.012 0.000 0.207 460 L C 2.437 179.307 176.870 0.001 0.000 1.078 460 L CA 1.510 56.343 54.840 -0.011 0.000 0.749 460 L CB -0.424 41.626 42.059 -0.015 0.000 0.901 460 L HN 0.256 nan 8.230 nan 0.000 0.433 461 E N 0.472 120.674 120.200 0.004 0.000 2.072 461 E HA -0.232 4.125 4.350 0.012 0.000 0.191 461 E C 2.241 178.852 176.600 0.018 0.000 0.985 461 E CA 1.132 57.535 56.400 0.005 0.000 0.801 461 E CB 0.008 29.707 29.700 -0.001 0.000 0.750 461 E HN 0.438 nan 8.360 nan 0.000 0.452 462 A N 1.329 124.173 122.820 0.040 0.000 1.902 462 A HA -0.105 4.222 4.320 0.012 0.000 0.217 462 A C 2.420 180.114 177.584 0.184 0.000 1.181 462 A CA 1.840 53.937 52.037 0.100 0.000 0.623 462 A CB -0.832 18.242 19.000 0.124 0.000 0.818 462 A HN 0.419 nan 8.150 nan 0.000 0.443 463 A N -0.458 122.430 122.820 0.113 0.000 1.908 463 A HA -0.179 4.148 4.320 0.012 0.000 0.218 463 A C 1.969 179.611 177.584 0.097 0.000 1.181 463 A CA 1.771 53.869 52.037 0.101 0.000 0.627 463 A CB -0.460 18.547 19.000 0.011 0.000 0.818 463 A HN 0.473 nan 8.150 nan 0.000 0.445 464 E N -0.353 119.876 120.200 0.049 0.000 2.077 464 E HA -0.173 4.184 4.350 0.012 0.000 0.193 464 E C 2.117 178.735 176.600 0.031 0.000 0.989 464 E CA 1.290 57.708 56.400 0.030 0.000 0.800 464 E CB -0.424 29.280 29.700 0.008 0.000 0.746 464 E HN 0.727 nan 8.360 nan 0.000 0.452 465 M N -0.473 119.128 119.600 0.001 0.000 2.108 465 M HA -0.203 4.284 4.480 0.012 0.000 0.261 465 M C 2.174 178.412 176.300 -0.102 0.000 1.066 465 M CA 1.546 56.797 55.300 -0.083 0.000 1.107 465 M CB -0.488 32.002 32.600 -0.184 0.000 1.356 465 M HN 0.109 nan 8.290 nan 0.000 0.406 466 Y N -0.309 120.002 120.300 0.019 0.000 2.200 466 Y HA -0.152 4.405 4.550 0.012 0.000 0.290 466 Y C 2.643 178.582 175.900 0.065 0.000 1.137 466 Y CA 1.524 59.643 58.100 0.032 0.000 1.163 466 Y CB -0.502 37.965 38.460 0.012 0.000 0.988 466 Y HN 0.171 nan 8.280 nan 0.000 0.518 467 R N 0.866 121.482 120.500 0.193 0.000 2.080 467 R HA -0.199 4.149 4.340 0.012 0.000 0.236 467 R C 1.993 178.412 176.300 0.199 0.000 1.137 467 R CA 1.988 58.185 56.100 0.161 0.000 0.943 467 R CB -0.151 30.195 30.300 0.077 0.000 0.846 467 R HN 0.252 nan 8.270 nan 0.000 0.431 468 K N -0.208 120.276 120.400 0.141 0.000 2.097 468 K HA -0.073 4.254 4.320 0.012 0.000 0.205 468 K C 2.094 178.803 176.600 0.181 0.000 1.050 468 K CA 1.241 57.627 56.287 0.164 0.000 0.938 468 K CB -0.099 32.454 32.500 0.089 0.000 0.718 468 K HN 0.246 nan 8.250 nan 0.000 0.442 469 A N 1.570 124.462 122.820 0.120 0.000 1.877 469 A HA -0.117 4.211 4.320 0.012 0.000 0.216 469 A C 2.386 180.069 177.584 0.166 0.000 1.186 469 A CA 1.894 53.991 52.037 0.100 0.000 0.620 469 A CB -0.729 18.288 19.000 0.028 0.000 0.822 469 A HN 0.323 nan 8.150 nan 0.000 0.443 470 A N -1.699 121.255 122.820 0.223 0.000 1.930 470 A HA -0.135 4.193 4.320 0.012 0.000 0.217 470 A C 2.134 179.915 177.584 0.328 0.000 1.175 470 A CA 1.237 53.427 52.037 0.255 0.000 0.627 470 A CB -0.813 18.344 19.000 0.261 0.000 0.815 470 A HN 0.837 nan 8.150 nan 0.000 0.443 471 W N 0.824 122.234 121.300 0.184 0.000 2.379 471 W HA -0.162 4.506 4.660 0.012 0.000 0.307 471 W C 1.933 178.598 176.519 0.244 0.000 1.200 471 W CA 2.070 59.567 57.345 0.252 0.000 1.297 471 W CB -0.078 29.497 29.460 0.193 0.000 1.140 471 W HN 0.492 nan 8.180 nan 0.000 0.507 472 E N 0.977 121.319 120.200 0.236 0.000 2.110 472 E HA -0.162 4.195 4.350 0.012 0.000 0.193 472 E C 2.134 178.727 176.600 -0.011 0.000 0.988 472 E CA 2.231 58.677 56.400 0.078 0.000 0.804 472 E CB -0.692 29.073 29.700 0.109 0.000 0.745 472 E HN 0.131 nan 8.360 nan 0.000 0.458 473 A N -0.226 122.621 122.820 0.046 0.000 1.933 473 A HA -0.176 4.152 4.320 0.012 0.000 0.218 473 A C 2.232 179.802 177.584 -0.023 0.000 1.175 473 A CA 1.605 53.655 52.037 0.023 0.000 0.628 473 A CB -1.042 18.002 19.000 0.073 0.000 0.814 473 A HN 0.576 nan 8.150 nan 0.000 0.444 474 Y N 0.581 120.786 120.300 -0.157 0.000 2.163 474 Y HA -0.140 4.416 4.550 0.011 0.000 0.288 474 Y C 1.850 177.515 175.900 -0.392 0.000 1.136 474 Y CA 1.742 59.671 58.100 -0.286 0.000 1.147 474 Y CB -0.490 37.754 38.460 -0.360 0.000 0.987 474 Y HN 0.180 nan 8.280 nan 0.000 0.509 475 L N -0.294 120.471 121.223 -0.765 0.000 2.081 475 L HA -0.272 4.076 4.340 0.012 0.000 0.212 475 L C 2.538 179.144 176.870 -0.439 0.000 1.080 475 L CA 1.695 56.103 54.840 -0.720 0.000 0.754 475 L CB -0.790 41.010 42.059 -0.432 0.000 0.893 475 L HN 0.236 nan 8.230 nan 0.000 0.433 476 S N -0.577 114.956 115.700 -0.279 0.000 2.368 476 S HA -0.197 4.280 4.470 0.012 0.000 0.224 476 S C 2.024 176.511 174.600 -0.188 0.000 1.029 476 S CA 1.277 59.368 58.200 -0.180 0.000 0.988 476 S CB -0.295 62.841 63.200 -0.107 0.000 0.838 476 S HN 0.401 nan 8.310 nan 0.000 0.462 477 R N 0.609 120.982 120.500 -0.212 0.000 2.189 477 R HA 0.026 4.374 4.340 0.012 0.000 0.223 477 R C 1.973 178.132 176.300 -0.234 0.000 1.092 477 R CA 0.794 56.786 56.100 -0.179 0.000 0.989 477 R CB -0.253 29.969 30.300 -0.130 0.000 0.876 477 R HN 0.282 nan 8.270 nan 0.000 0.457 478 L N 0.424 121.423 121.223 -0.374 0.000 2.313 478 L HA 0.218 4.565 4.340 0.012 0.000 0.214 478 L C 0.811 177.534 176.870 -0.244 0.000 1.119 478 L CA 1.612 56.225 54.840 -0.377 0.000 0.809 478 L CB -0.254 41.426 42.059 -0.631 0.000 0.933 478 L HN 0.490 nan 8.230 nan 0.000 0.449 479 G N 0.000 108.672 108.800 -0.213 0.000 5.446 479 G HA2 0.000 3.967 3.960 0.012 0.000 0.244 479 G HA3 0.000 3.967 3.960 0.012 0.000 0.244 479 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925