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 2qcg_1_B DATA FIRST_RESID 222 DATA SEQUENCE AMELSFGARA ELPRIHPVAS KLLRLMQKKE TNLCLSADVS LARELLQLAD DATA SEQUENCE ALGPSICMLK THVDILNDFT LDVMKELITL AKCHEFLIFE 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 0.000 177.586 177.584 0.004 0.000 1.274 222 A CA 0.000 52.047 52.037 0.018 0.000 0.836 222 A CB 0.000 19.016 19.000 0.027 0.000 0.831 223 M N 0.431 120.030 119.600 -0.002 0.000 2.369 223 M HA 0.710 5.191 4.480 0.001 0.000 0.291 223 M C 0.205 176.493 176.300 -0.020 0.000 1.178 223 M CA -0.048 55.243 55.300 -0.015 0.000 0.996 223 M CB 0.862 33.452 32.600 -0.018 0.000 1.472 223 M HN 0.448 nan 8.290 nan 0.000 0.496 224 E N 1.560 121.735 120.200 -0.041 0.000 2.089 224 E HA 0.410 4.761 4.350 0.001 0.000 0.284 224 E C -1.628 174.931 176.600 -0.069 0.000 1.023 224 E CA 0.140 56.505 56.400 -0.058 0.000 0.819 224 E CB 0.185 29.828 29.700 -0.095 0.000 1.076 224 E HN 0.553 nan 8.360 nan 0.000 0.396 225 L N 2.741 123.940 121.223 -0.041 0.000 2.334 225 L HA 0.423 4.763 4.340 0.001 0.000 0.275 225 L C 0.670 177.512 176.870 -0.047 0.000 1.036 225 L CA -0.832 53.989 54.840 -0.032 0.000 0.807 225 L CB 1.631 43.695 42.059 0.008 0.000 1.231 225 L HN 0.557 nan 8.230 nan 0.000 0.438 226 S N 1.367 117.045 115.700 -0.037 0.000 2.617 226 S HA 0.173 4.644 4.470 0.001 0.000 0.255 226 S C 1.007 175.626 174.600 0.031 0.000 1.318 226 S CA -0.058 58.137 58.200 -0.009 0.000 0.978 226 S CB 0.299 63.538 63.200 0.065 0.000 0.961 226 S HN 0.455 nan 8.310 nan 0.000 0.582 227 F N 0.366 120.428 119.950 0.187 0.000 2.163 227 F HA 0.142 4.669 4.527 0.000 0.000 0.297 227 F C 2.788 178.649 175.800 0.102 0.000 1.094 227 F CA 0.606 58.656 58.000 0.083 0.000 1.290 227 F CB -0.859 38.156 39.000 0.024 0.000 1.017 227 F HN 0.785 nan 8.300 nan 0.000 0.483 228 G N -0.166 108.817 108.800 0.306 0.000 2.432 228 G HA2 -0.195 3.766 3.960 0.001 0.000 0.219 228 G HA3 -0.195 3.766 3.960 0.001 0.000 0.219 228 G C 1.768 176.752 174.900 0.140 0.000 1.135 228 G CA 0.843 46.065 45.100 0.204 0.000 0.767 228 G HN 0.426 nan 8.290 nan 0.000 0.550 229 A N 0.838 123.732 122.820 0.123 0.000 1.898 229 A HA 0.133 4.454 4.320 0.001 0.000 0.214 229 A C 2.415 180.048 177.584 0.081 0.000 1.183 229 A CA 1.225 53.312 52.037 0.082 0.000 0.622 229 A CB -0.283 18.752 19.000 0.058 0.000 0.824 229 A HN 0.318 nan 8.150 nan 0.000 0.444 230 R N -0.142 120.422 120.500 0.107 0.000 2.120 230 R HA -0.052 4.289 4.340 0.001 0.000 0.234 230 R C 2.208 178.560 176.300 0.086 0.000 1.123 230 R CA 1.060 57.220 56.100 0.100 0.000 0.975 230 R CB -0.433 29.956 30.300 0.149 0.000 0.866 230 R HN 0.484 nan 8.270 nan 0.000 0.446 231 A N 1.064 123.946 122.820 0.103 0.000 2.121 231 A HA -0.110 4.211 4.320 0.001 0.000 0.218 231 A C 1.323 178.938 177.584 0.051 0.000 1.154 231 A CA 1.116 53.200 52.037 0.078 0.000 0.679 231 A CB 0.038 19.093 19.000 0.092 0.000 0.795 231 A HN 0.138 nan 8.150 nan 0.000 0.458 232 E N -0.727 119.502 120.200 0.049 0.000 2.476 232 E HA 0.247 4.597 4.350 0.001 0.000 0.196 232 E C -0.060 176.552 176.600 0.019 0.000 1.029 232 E CA -0.229 56.190 56.400 0.032 0.000 0.896 232 E CB 0.073 29.794 29.700 0.036 0.000 1.012 232 E HN 0.549 nan 8.360 nan 0.000 0.475 233 L N 2.016 123.249 121.223 0.017 0.000 2.464 233 L HA 0.037 4.377 4.340 0.001 0.000 0.264 233 L C -1.036 175.825 176.870 -0.016 0.000 1.199 233 L CA -1.345 53.496 54.840 0.002 0.000 0.818 233 L CB 0.250 42.309 42.059 -0.000 0.000 1.102 233 L HN -0.079 nan 8.230 nan 0.000 0.473 234 P HA -0.248 nan 4.420 nan 0.000 0.211 234 P C 0.319 177.591 177.300 -0.047 0.000 0.906 234 P CA 1.673 64.753 63.100 -0.033 0.000 1.017 234 P CB -0.046 31.633 31.700 -0.035 0.000 0.717 235 R N -1.009 119.452 120.500 -0.066 0.000 2.404 235 R HA 0.215 4.556 4.340 0.001 0.000 0.236 235 R C 0.492 176.737 176.300 -0.091 0.000 1.044 235 R CA -0.440 55.610 56.100 -0.083 0.000 1.133 235 R CB -1.063 29.175 30.300 -0.104 0.000 1.142 235 R HN 0.186 nan 8.270 nan 0.000 0.512 236 I N 1.991 122.520 120.570 -0.069 0.000 2.533 236 I HA -0.092 4.079 4.170 0.001 0.000 0.284 236 I C 0.555 176.654 176.117 -0.030 0.000 1.109 236 I CA -0.418 60.855 61.300 -0.046 0.000 1.412 236 I CB -0.021 37.967 38.000 -0.020 0.000 1.396 236 I HN 0.209 nan 8.210 nan 0.000 0.543 237 H N 9.460 128.475 119.070 -0.092 0.000 2.732 237 H HA 0.165 4.722 4.556 0.002 0.000 0.351 237 H C -1.930 173.349 175.328 -0.082 0.000 1.090 237 H CA -1.564 54.428 56.048 -0.093 0.000 1.431 237 H CB 1.221 30.926 29.762 -0.095 0.000 1.447 237 H HN 0.457 nan 8.280 nan 0.000 0.582 238 P HA -0.239 nan 4.420 nan 0.000 0.217 238 P C 1.672 179.055 177.300 0.138 0.000 1.162 238 P CA 1.688 64.750 63.100 -0.064 0.000 0.901 238 P CB 0.237 31.785 31.700 -0.254 0.000 0.793 239 V N -0.089 120.030 119.914 0.340 0.000 2.261 239 V HA -0.264 3.857 4.120 0.001 0.000 0.246 239 V C 2.492 178.627 176.094 0.068 0.000 1.047 239 V CA 2.265 64.661 62.300 0.161 0.000 1.015 239 V CB -1.993 29.865 31.823 0.059 0.000 0.642 239 V HN 0.113 nan 8.190 nan 0.000 0.446 240 A N -0.031 122.822 122.820 0.055 0.000 1.948 240 A HA -0.285 4.036 4.320 0.001 0.000 0.220 240 A C 2.591 180.189 177.584 0.023 0.000 1.177 240 A CA 2.511 54.549 52.037 0.001 0.000 0.636 240 A CB -0.866 18.132 19.000 -0.003 0.000 0.815 240 A HN 0.539 nan 8.150 nan 0.000 0.449 241 S N -0.516 115.212 115.700 0.047 0.000 2.356 241 S HA -0.216 4.255 4.470 0.001 0.000 0.223 241 S C 2.127 176.751 174.600 0.041 0.000 1.032 241 S CA 1.903 60.128 58.200 0.041 0.000 1.005 241 S CB -0.332 62.887 63.200 0.031 0.000 0.867 241 S HN 0.634 nan 8.310 nan 0.000 0.449 242 K N 0.089 120.516 120.400 0.044 0.000 2.002 242 K HA -0.122 4.199 4.320 0.001 0.000 0.209 242 K C 2.234 178.850 176.600 0.026 0.000 1.048 242 K CA 1.641 57.952 56.287 0.040 0.000 0.930 242 K CB -0.467 32.062 32.500 0.049 0.000 0.714 242 K HN 0.394 nan 8.250 nan 0.000 0.438 243 L N 1.715 122.946 121.223 0.013 0.000 1.989 243 L HA -0.163 4.177 4.340 0.001 0.000 0.211 243 L C 2.043 178.890 176.870 -0.038 0.000 1.071 243 L CA 1.635 56.466 54.840 -0.014 0.000 0.749 243 L CB -0.524 41.510 42.059 -0.042 0.000 0.890 243 L HN 0.262 nan 8.230 nan 0.000 0.431 244 L N -0.837 120.372 121.223 -0.025 0.000 2.131 244 L HA -0.199 4.142 4.340 0.001 0.000 0.210 244 L C 2.781 179.689 176.870 0.063 0.000 1.092 244 L CA 1.253 56.089 54.840 -0.007 0.000 0.759 244 L CB -0.494 41.611 42.059 0.076 0.000 0.903 244 L HN 0.272 nan 8.230 nan 0.000 0.435 245 R N 0.078 120.615 120.500 0.062 0.000 2.075 245 R HA -0.156 4.185 4.340 0.001 0.000 0.232 245 R C 2.257 178.596 176.300 0.065 0.000 1.126 245 R CA 1.580 57.726 56.100 0.077 0.000 0.963 245 R CB -0.524 29.812 30.300 0.059 0.000 0.858 245 R HN 0.322 nan 8.270 nan 0.000 0.435 246 L N -1.699 119.545 121.223 0.036 0.000 2.217 246 L HA 0.034 4.375 4.340 0.001 0.000 0.211 246 L C 2.117 178.990 176.870 0.005 0.000 1.107 246 L CA 1.495 56.350 54.840 0.024 0.000 0.783 246 L CB -0.572 41.503 42.059 0.026 0.000 0.919 246 L HN 0.002 nan 8.230 nan 0.000 0.442 247 M N -0.457 119.135 119.600 -0.014 0.000 2.086 247 M HA -0.193 4.288 4.480 0.001 0.000 0.261 247 M C 2.482 178.837 176.300 0.092 0.000 1.067 247 M CA 1.960 57.232 55.300 -0.046 0.000 1.116 247 M CB -0.355 32.096 32.600 -0.247 0.000 1.348 247 M HN 0.382 nan 8.290 nan 0.000 0.407 248 Q N 0.819 120.769 119.800 0.250 0.000 2.084 248 Q HA -0.172 4.169 4.340 0.001 0.000 0.202 248 Q C 1.852 177.956 176.000 0.173 0.000 0.978 248 Q CA 1.835 57.871 55.803 0.389 0.000 0.844 248 Q CB -0.185 28.759 28.738 0.342 0.000 0.898 248 Q HN 0.356 nan 8.270 nan 0.000 0.426 249 K N -0.007 120.444 120.400 0.086 0.000 2.009 249 K HA -0.162 4.159 4.320 0.001 0.000 0.210 249 K C 1.354 177.933 176.600 -0.035 0.000 1.049 249 K CA 1.679 57.987 56.287 0.036 0.000 0.929 249 K CB -0.016 32.502 32.500 0.031 0.000 0.714 249 K HN 0.083 nan 8.250 nan 0.000 0.440 250 K N 0.608 120.955 120.400 -0.088 0.000 2.444 250 K HA 0.037 4.357 4.320 0.001 0.000 0.193 250 K C -0.593 175.790 176.600 -0.361 0.000 1.024 250 K CA 0.235 56.430 56.287 -0.154 0.000 1.077 250 K CB 0.399 32.844 32.500 -0.093 0.000 0.833 250 K HN 0.212 nan 8.250 nan 0.000 0.517 251 E N 1.157 120.987 120.200 -0.617 0.000 2.230 251 E HA -0.196 4.155 4.350 0.001 0.000 0.206 251 E C -0.764 175.010 176.600 -1.376 0.000 1.309 251 E CA 0.565 56.014 56.400 -1.586 0.000 0.697 251 E CB -1.306 27.704 29.700 -1.150 0.000 1.146 251 E HN 0.212 nan 8.360 nan 0.000 0.363 252 T N 0.728 114.816 114.554 -0.776 0.000 3.071 252 T HA 0.386 4.737 4.350 0.001 0.000 0.311 252 T C -0.765 173.954 174.700 0.032 0.000 1.042 252 T CA -0.646 61.332 62.100 -0.203 0.000 1.028 252 T CB 0.732 69.513 68.868 -0.145 0.000 1.068 252 T HN 0.250 nan 8.240 nan 0.000 0.451 253 N N 4.678 123.500 118.700 0.202 0.000 2.480 253 N HA 0.221 4.962 4.740 0.001 0.000 0.281 253 N C -0.664 174.888 175.510 0.069 0.000 1.381 253 N CA -0.519 52.568 53.050 0.060 0.000 0.903 253 N CB 0.359 38.903 38.487 0.096 0.000 1.274 253 N HN 0.432 nan 8.380 nan 0.000 0.505 254 L N 0.484 121.739 121.223 0.052 0.000 2.296 254 L HA 0.552 4.892 4.340 0.001 0.000 0.286 254 L C -0.883 175.982 176.870 -0.008 0.000 1.023 254 L CA -0.881 53.982 54.840 0.039 0.000 0.812 254 L CB 1.375 43.464 42.059 0.051 0.000 1.223 254 L HN 0.293 nan 8.230 nan 0.000 0.421 255 C N 6.783 126.077 119.300 -0.009 0.000 2.281 255 C HA 0.576 5.037 4.460 0.001 0.000 0.323 255 C C -0.224 174.732 174.990 -0.056 0.000 1.270 255 C CA -1.038 57.971 59.018 -0.016 0.000 1.559 255 C CB -0.051 27.717 27.740 0.046 0.000 2.239 255 C HN 0.886 nan 8.230 nan 0.000 0.488 256 L N 6.064 127.225 121.223 -0.103 0.000 2.361 256 L HA 0.359 4.700 4.340 0.001 0.000 0.278 256 L C 0.583 177.383 176.870 -0.118 0.000 1.113 256 L CA 0.927 55.688 54.840 -0.131 0.000 0.849 256 L CB 1.183 43.137 42.059 -0.175 0.000 1.155 256 L HN 0.767 nan 8.230 nan 0.000 0.452 257 S N 4.859 120.493 115.700 -0.110 0.000 2.955 257 S HA 0.512 4.983 4.470 0.001 0.000 0.294 257 S C 0.542 175.090 174.600 -0.088 0.000 1.198 257 S CA -0.397 57.739 58.200 -0.106 0.000 1.008 257 S CB -0.294 62.861 63.200 -0.076 0.000 1.279 257 S HN 0.874 nan 8.310 nan 0.000 0.508 258 A N 4.360 127.121 122.820 -0.097 0.000 3.052 258 A HA 0.195 4.516 4.320 0.001 0.000 0.266 258 A C -0.025 177.535 177.584 -0.040 0.000 1.855 258 A CA -0.361 51.633 52.037 -0.073 0.000 1.473 258 A CB -0.354 18.597 19.000 -0.081 0.000 1.038 258 A HN 0.707 nan 8.150 nan 0.000 0.619 259 D N 1.834 122.225 120.400 -0.015 0.000 2.483 259 D HA 0.325 4.966 4.640 0.001 0.000 0.220 259 D C 0.250 176.549 176.300 -0.002 0.000 1.173 259 D CA 0.420 54.432 54.000 0.020 0.000 0.964 259 D CB 0.712 41.537 40.800 0.042 0.000 1.046 259 D HN 0.388 nan 8.370 nan 0.000 0.517 260 V N -1.036 118.874 119.914 -0.006 0.000 3.141 260 V HA 0.624 4.745 4.120 0.001 0.000 0.312 260 V C 0.780 176.872 176.094 -0.004 0.000 1.157 260 V CA -0.847 61.448 62.300 -0.009 0.000 1.041 260 V CB 1.949 33.764 31.823 -0.014 0.000 1.071 260 V HN 0.211 nan 8.190 nan 0.000 0.441 261 S N 0.567 116.266 115.700 -0.001 0.000 2.559 261 S HA 0.465 4.936 4.470 0.001 0.000 0.226 261 S C 0.152 174.760 174.600 0.014 0.000 1.000 261 S CA -0.207 57.997 58.200 0.007 0.000 0.948 261 S CB -0.406 62.798 63.200 0.006 0.000 0.870 261 S HN 0.620 nan 8.310 nan 0.000 0.497 262 L N 1.450 122.677 121.223 0.006 0.000 2.322 262 L HA 0.665 5.005 4.340 0.001 0.000 0.281 262 L C 1.331 178.200 176.870 -0.002 0.000 1.014 262 L CA -0.602 54.241 54.840 0.005 0.000 0.815 262 L CB 1.602 43.661 42.059 0.000 0.000 1.247 262 L HN 0.175 nan 8.230 nan 0.000 0.421 263 A N 2.539 125.357 122.820 -0.003 0.000 1.902 263 A HA -0.192 4.129 4.320 0.001 0.000 0.217 263 A C 2.233 179.803 177.584 -0.023 0.000 1.181 263 A CA 1.513 53.538 52.037 -0.020 0.000 0.623 263 A CB -0.318 18.660 19.000 -0.037 0.000 0.818 263 A HN 0.834 nan 8.150 nan 0.000 0.443 264 R N 0.276 120.766 120.500 -0.017 0.000 2.091 264 R HA -0.160 4.181 4.340 0.001 0.000 0.238 264 R C 2.053 178.346 176.300 -0.012 0.000 1.136 264 R CA 2.205 58.297 56.100 -0.014 0.000 0.959 264 R CB -0.588 29.706 30.300 -0.011 0.000 0.856 264 R HN 0.718 nan 8.270 nan 0.000 0.437 265 E N -0.647 119.546 120.200 -0.012 0.000 2.106 265 E HA -0.164 4.187 4.350 0.001 0.000 0.192 265 E C 1.813 178.402 176.600 -0.018 0.000 0.984 265 E CA 1.038 57.430 56.400 -0.013 0.000 0.806 265 E CB -0.176 29.517 29.700 -0.013 0.000 0.750 265 E HN 0.261 nan 8.360 nan 0.000 0.458 266 L N 0.929 122.140 121.223 -0.019 0.000 2.012 266 L HA -0.180 4.161 4.340 0.001 0.000 0.210 266 L C 2.041 178.902 176.870 -0.015 0.000 1.073 266 L CA 1.681 56.506 54.840 -0.025 0.000 0.748 266 L CB -0.415 41.627 42.059 -0.029 0.000 0.891 266 L HN 0.232 nan 8.230 nan 0.000 0.431 267 L N -1.134 120.085 121.223 -0.007 0.000 2.072 267 L HA -0.185 4.156 4.340 0.001 0.000 0.205 267 L C 2.660 179.544 176.870 0.023 0.000 1.079 267 L CA 1.248 56.097 54.840 0.014 0.000 0.752 267 L CB -0.546 41.515 42.059 0.004 0.000 0.906 267 L HN 0.398 nan 8.230 nan 0.000 0.436 268 Q N -0.124 119.679 119.800 0.006 0.000 2.124 268 Q HA -0.176 4.165 4.340 0.001 0.000 0.202 268 Q C 2.344 178.338 176.000 -0.011 0.000 0.977 268 Q CA 1.208 57.013 55.803 0.003 0.000 0.850 268 Q CB -0.078 28.658 28.738 -0.004 0.000 0.901 268 Q HN 0.518 nan 8.270 nan 0.000 0.429 269 L N -0.023 121.185 121.223 -0.025 0.000 2.109 269 L HA -0.116 4.225 4.340 0.001 0.000 0.207 269 L C 2.447 179.271 176.870 -0.078 0.000 1.086 269 L CA 0.801 55.609 54.840 -0.053 0.000 0.760 269 L CB -0.467 41.555 42.059 -0.061 0.000 0.910 269 L HN 0.196 nan 8.230 nan 0.000 0.437 270 A N -0.528 122.265 122.820 -0.045 0.000 1.969 270 A HA -0.242 4.079 4.320 0.001 0.000 0.218 270 A C 1.944 179.571 177.584 0.071 0.000 1.169 270 A CA 1.948 53.969 52.037 -0.028 0.000 0.635 270 A CB -0.400 18.674 19.000 0.124 0.000 0.810 270 A HN 0.386 nan 8.150 nan 0.000 0.445 271 D N -0.324 120.120 120.400 0.072 0.000 2.110 271 D HA 0.077 4.718 4.640 0.001 0.000 0.202 271 D C 2.142 178.362 176.300 -0.133 0.000 0.975 271 D CA 1.495 55.552 54.000 0.095 0.000 0.839 271 D CB -0.244 40.633 40.800 0.129 0.000 0.996 271 D HN 0.265 nan 8.370 nan 0.000 0.464 272 A N -0.172 122.593 122.820 -0.091 0.000 1.930 272 A HA -0.045 4.276 4.320 0.001 0.000 0.217 272 A C 1.955 179.442 177.584 -0.161 0.000 1.175 272 A CA 0.977 52.947 52.037 -0.112 0.000 0.627 272 A CB -0.438 18.525 19.000 -0.062 0.000 0.815 272 A HN 0.303 nan 8.150 nan 0.000 0.443 273 L N -0.397 120.725 121.223 -0.167 0.000 2.592 273 L HA 0.209 4.550 4.340 0.001 0.000 0.227 273 L C 2.409 179.137 176.870 -0.236 0.000 1.127 273 L CA 0.841 55.575 54.840 -0.177 0.000 0.884 273 L CB -0.659 41.305 42.059 -0.159 0.000 1.065 273 L HN 0.349 nan 8.230 nan 0.000 0.457 274 G N 1.155 109.782 108.800 -0.289 0.000 2.476 274 G HA2 -0.230 3.730 3.960 0.001 0.000 0.218 274 G HA3 -0.230 3.730 3.960 0.001 0.000 0.218 274 G C -0.625 174.267 174.900 -0.014 0.000 1.164 274 G CA 0.788 45.806 45.100 -0.137 0.000 0.768 274 G HN 0.309 nan 8.290 nan 0.000 0.560 275 P HA 0.048 nan 4.420 nan 0.000 0.222 275 P C 1.786 179.062 177.300 -0.040 0.000 1.147 275 P CA 1.188 64.273 63.100 -0.025 0.000 0.790 275 P CB 0.191 31.857 31.700 -0.056 0.000 0.780 276 S N -0.811 114.843 115.700 -0.076 0.000 2.524 276 S HA 0.143 4.614 4.470 0.001 0.000 0.216 276 S C 1.057 175.616 174.600 -0.069 0.000 0.987 276 S CA -0.096 58.062 58.200 -0.070 0.000 0.909 276 S CB -0.443 62.718 63.200 -0.065 0.000 0.781 276 S HN 0.184 nan 8.310 nan 0.000 0.521 277 I N -1.427 119.092 120.570 -0.084 0.000 2.797 277 I HA 0.490 4.661 4.170 0.001 0.000 0.307 277 I C 0.967 177.078 176.117 -0.009 0.000 1.033 277 I CA -1.198 60.048 61.300 -0.089 0.000 1.071 277 I CB 1.674 39.548 38.000 -0.209 0.000 1.255 277 I HN 0.126 nan 8.210 nan 0.000 0.445 278 C N 2.623 121.922 119.300 -0.002 0.000 2.912 278 C HA 0.543 5.004 4.460 0.001 0.000 0.274 278 C C 0.387 175.443 174.990 0.109 0.000 1.248 278 C CA -0.303 58.741 59.018 0.044 0.000 1.694 278 C CB -0.284 27.433 27.740 -0.037 0.000 2.024 278 C HN 0.868 nan 8.230 nan 0.000 0.605 279 M N 0.688 120.322 119.600 0.057 0.000 2.534 279 M HA 0.548 5.029 4.480 0.001 0.000 0.280 279 M C -2.484 173.797 176.300 -0.033 0.000 1.217 279 M CA -0.619 54.746 55.300 0.108 0.000 0.893 279 M CB 2.194 34.852 32.600 0.097 0.000 1.730 279 M HN 0.258 nan 8.290 nan 0.000 0.483 280 L N 3.488 124.732 121.223 0.034 0.000 2.372 280 L HA 0.571 4.912 4.340 0.001 0.000 0.274 280 L C -1.270 175.616 176.870 0.027 0.000 0.988 280 L CA -0.404 54.381 54.840 -0.092 0.000 0.833 280 L CB 1.440 43.379 42.059 -0.201 0.000 1.236 280 L HN 0.724 nan 8.230 nan 0.000 0.410 281 K N 3.336 123.698 120.400 -0.063 0.000 2.211 281 K HA 0.509 4.830 4.320 0.001 0.000 0.275 281 K C -0.516 175.930 176.600 -0.255 0.000 1.024 281 K CA -0.342 55.817 56.287 -0.214 0.000 0.887 281 K CB 1.111 33.413 32.500 -0.331 0.000 1.084 281 K HN 0.701 nan 8.250 nan 0.000 0.463 282 T N 0.269 114.656 114.554 -0.277 0.000 2.932 282 T HA 0.340 4.691 4.350 0.001 0.000 0.289 282 T C -0.463 174.035 174.700 -0.336 0.000 1.039 282 T CA -0.812 61.165 62.100 -0.204 0.000 1.024 282 T CB 1.273 70.113 68.868 -0.047 0.000 1.090 282 T HN 0.553 nan 8.240 nan 0.000 0.496 283 H N 2.431 121.409 119.070 -0.153 0.000 2.423 283 H HA 0.294 4.851 4.556 0.001 0.000 0.237 283 H C 1.509 176.711 175.328 -0.210 0.000 1.391 283 H CA -0.434 55.506 56.048 -0.181 0.000 1.453 283 H CB 0.866 30.537 29.762 -0.151 0.000 1.484 283 H HN 0.610 nan 8.280 nan 0.000 0.505 284 V N -0.346 119.449 119.914 -0.198 0.000 2.546 284 V HA -0.242 3.879 4.120 0.001 0.000 0.254 284 V C 1.808 177.567 176.094 -0.559 0.000 1.076 284 V CA 2.047 64.079 62.300 -0.447 0.000 1.087 284 V CB -0.202 31.127 31.823 -0.824 0.000 0.674 284 V HN 0.516 nan 8.190 nan 0.000 0.470 285 D N 0.075 120.201 120.400 -0.457 0.000 2.363 285 D HA -0.041 4.599 4.640 0.001 0.000 0.226 285 D C 1.527 177.811 176.300 -0.027 0.000 1.020 285 D CA 0.665 54.581 54.000 -0.141 0.000 0.892 285 D CB -0.188 40.612 40.800 0.000 0.000 0.900 285 D HN 0.572 nan 8.370 nan 0.000 0.531 286 I N -0.315 120.222 120.570 -0.055 0.000 4.139 286 I HA 0.109 4.279 4.170 0.001 0.000 0.335 286 I C 0.638 176.759 176.117 0.006 0.000 1.327 286 I CA -0.257 61.028 61.300 -0.026 0.000 1.112 286 I CB 0.691 38.658 38.000 -0.054 0.000 1.058 286 I HN -0.154 nan 8.210 nan 0.000 0.396 287 L N 2.484 123.718 121.223 0.019 0.000 2.325 287 L HA 0.161 4.502 4.340 0.001 0.000 0.284 287 L C 1.099 178.035 176.870 0.111 0.000 1.089 287 L CA -0.163 54.715 54.840 0.065 0.000 0.836 287 L CB 0.478 42.600 42.059 0.105 0.000 1.184 287 L HN 0.203 nan 8.230 nan 0.000 0.444 288 N N 1.989 120.736 118.700 0.078 0.000 2.223 288 N HA -0.138 4.602 4.740 0.001 0.000 0.185 288 N C 0.412 175.983 175.510 0.101 0.000 1.016 288 N CA 1.077 54.175 53.050 0.080 0.000 0.863 288 N CB -0.011 38.505 38.487 0.048 0.000 0.983 288 N HN 0.648 nan 8.380 nan 0.000 0.429 289 D N -0.845 119.614 120.400 0.097 0.000 2.892 289 D HA 0.039 4.680 4.640 0.001 0.000 0.291 289 D C -0.295 176.063 176.300 0.097 0.000 1.341 289 D CA -0.716 53.334 54.000 0.083 0.000 0.844 289 D CB -1.177 39.642 40.800 0.031 0.000 1.093 289 D HN 0.069 nan 8.370 nan 0.000 0.480 290 F N 2.410 122.387 119.950 0.046 0.000 2.529 290 F HA 0.403 4.931 4.527 0.002 0.000 0.365 290 F C 0.217 176.055 175.800 0.064 0.000 1.102 290 F CA 0.301 58.331 58.000 0.051 0.000 1.271 290 F CB 0.791 39.871 39.000 0.133 0.000 1.120 290 F HN 0.109 nan 8.300 nan 0.000 0.579 291 T N 3.421 117.286 114.554 -1.148 0.000 2.821 291 T HA 0.339 4.690 4.350 0.001 0.000 0.306 291 T C 0.346 174.364 174.700 -1.135 0.000 1.313 291 T CA -0.968 60.610 62.100 -0.871 0.000 1.012 291 T CB 1.136 69.795 68.868 -0.348 0.000 1.298 291 T HN 0.660 nan 8.240 nan 0.000 0.502 292 L N 0.437 121.320 121.223 -0.567 0.000 2.376 292 L HA 0.052 4.393 4.340 0.001 0.000 0.219 292 L C 1.853 178.576 176.870 -0.245 0.000 1.133 292 L CA 0.885 55.539 54.840 -0.309 0.000 0.816 292 L CB -0.373 41.674 42.059 -0.021 0.000 0.933 292 L HN 0.708 nan 8.230 nan 0.000 0.449 293 D N -0.266 119.994 120.400 -0.232 0.000 2.178 293 D HA -0.122 4.518 4.640 0.001 0.000 0.202 293 D C 2.303 178.494 176.300 -0.182 0.000 0.974 293 D CA 0.973 54.879 54.000 -0.157 0.000 0.841 293 D CB 0.117 40.845 40.800 -0.121 0.000 0.953 293 D HN 0.130 nan 8.370 nan 0.000 0.478 294 V N 1.335 121.086 119.914 -0.271 0.000 2.295 294 V HA -0.242 3.879 4.120 0.001 0.000 0.246 294 V C 2.423 178.371 176.094 -0.243 0.000 1.049 294 V CA 1.204 63.359 62.300 -0.242 0.000 1.024 294 V CB -0.331 31.317 31.823 -0.292 0.000 0.648 294 V HN 0.172 nan 8.190 nan 0.000 0.447 295 M N 0.013 119.399 119.600 -0.356 0.000 2.213 295 M HA -0.140 4.341 4.480 0.001 0.000 0.263 295 M C 2.092 178.299 176.300 -0.156 0.000 1.062 295 M CA 1.545 56.616 55.300 -0.383 0.000 1.105 295 M CB -1.372 30.793 32.600 -0.726 0.000 1.385 295 M HN 0.401 nan 8.290 nan 0.000 0.417 296 K N 0.548 120.879 120.400 -0.114 0.000 2.032 296 K HA -0.243 4.078 4.320 0.001 0.000 0.209 296 K C 2.020 178.594 176.600 -0.043 0.000 1.048 296 K CA 1.892 58.152 56.287 -0.044 0.000 0.927 296 K CB -0.046 32.426 32.500 -0.045 0.000 0.712 296 K HN 0.093 nan 8.250 nan 0.000 0.441 297 E N 0.888 121.051 120.200 -0.061 0.000 2.106 297 E HA -0.159 4.192 4.350 0.001 0.000 0.192 297 E C 1.876 178.464 176.600 -0.021 0.000 0.984 297 E CA 0.807 57.182 56.400 -0.041 0.000 0.806 297 E CB -0.299 29.374 29.700 -0.045 0.000 0.750 297 E HN 0.337 nan 8.360 nan 0.000 0.458 298 L N 0.241 121.446 121.223 -0.029 0.000 2.083 298 L HA -0.034 4.307 4.340 0.001 0.000 0.209 298 L C 2.096 178.982 176.870 0.027 0.000 1.083 298 L CA 1.516 56.372 54.840 0.026 0.000 0.752 298 L CB -0.362 41.693 42.059 -0.007 0.000 0.899 298 L HN 0.233 nan 8.230 nan 0.000 0.433 299 I N -1.266 119.306 120.570 0.003 0.000 2.252 299 I HA -0.276 3.895 4.170 0.001 0.000 0.245 299 I C 2.185 178.258 176.117 -0.073 0.000 1.102 299 I CA 1.491 62.785 61.300 -0.009 0.000 1.385 299 I CB -0.665 37.359 38.000 0.039 0.000 1.064 299 I HN 0.231 nan 8.210 nan 0.000 0.414 300 T N 1.413 115.933 114.554 -0.056 0.000 2.720 300 T HA -0.149 4.202 4.350 0.001 0.000 0.268 300 T C 1.929 176.556 174.700 -0.123 0.000 1.037 300 T CA 1.350 63.404 62.100 -0.077 0.000 1.144 300 T CB -0.274 68.563 68.868 -0.052 0.000 0.864 300 T HN 0.244 nan 8.240 nan 0.000 0.444 301 L N 0.570 121.744 121.223 -0.083 0.000 2.056 301 L HA -0.028 4.313 4.340 0.001 0.000 0.207 301 L C 3.054 179.738 176.870 -0.310 0.000 1.078 301 L CA 1.146 55.956 54.840 -0.050 0.000 0.749 301 L CB -0.665 41.515 42.059 0.202 0.000 0.901 301 L HN 0.223 nan 8.230 nan 0.000 0.433 302 A N 0.127 122.579 122.820 -0.612 0.000 1.940 302 A HA -0.215 4.106 4.320 0.001 0.000 0.219 302 A C 2.326 179.495 177.584 -0.692 0.000 1.176 302 A CA 1.666 52.876 52.037 -1.378 0.000 0.631 302 A CB -0.317 18.192 19.000 -0.819 0.000 0.814 302 A HN 0.336 nan 8.150 nan 0.000 0.446 303 K N -1.087 119.093 120.400 -0.367 0.000 2.062 303 K HA -0.096 4.224 4.320 0.001 0.000 0.205 303 K C 2.195 178.665 176.600 -0.218 0.000 1.051 303 K CA 1.109 57.260 56.287 -0.226 0.000 0.941 303 K CB -0.526 31.888 32.500 -0.144 0.000 0.719 303 K HN 0.592 nan 8.250 nan 0.000 0.440 304 C N 1.264 120.399 119.300 -0.275 0.000 2.442 304 C HA -0.108 4.353 4.460 0.001 0.000 0.279 304 C C 2.512 177.311 174.990 -0.318 0.000 1.237 304 C CA 0.845 59.667 59.018 -0.327 0.000 1.722 304 C CB -0.887 26.566 27.740 -0.478 0.000 2.056 304 C HN 0.447 nan 8.230 nan 0.000 0.469 305 H N 0.205 119.248 119.070 -0.045 0.000 2.548 305 H HA 0.178 4.734 4.556 0.001 0.000 0.268 305 H C 0.315 175.673 175.328 0.049 0.000 0.975 305 H CA 1.033 57.117 56.048 0.059 0.000 1.195 305 H CB -0.412 29.494 29.762 0.239 0.000 1.397 305 H HN 0.662 nan 8.280 nan 0.000 0.572 306 E N -0.057 120.132 120.200 -0.018 0.000 2.987 306 E HA -0.172 4.179 4.350 0.001 0.000 0.173 306 E C -1.254 175.411 176.600 0.109 0.000 1.485 306 E CA 0.327 56.717 56.400 -0.017 0.000 0.733 306 E CB -1.684 28.034 29.700 0.029 0.000 1.105 306 E HN 0.360 nan 8.360 nan 0.000 0.390 307 F N -1.099 118.881 119.950 0.051 0.000 2.665 307 F HA 0.606 5.134 4.527 0.001 0.000 0.308 307 F C -0.935 174.897 175.800 0.053 0.000 1.112 307 F CA -1.427 56.597 58.000 0.042 0.000 0.972 307 F CB 0.940 39.967 39.000 0.046 0.000 1.295 307 F HN -0.038 nan 8.300 nan 0.000 0.440 308 L N 3.122 124.530 121.223 0.308 0.000 2.439 308 L HA 0.481 4.821 4.340 0.001 0.000 0.261 308 L C -0.222 176.871 176.870 0.372 0.000 1.153 308 L CA -0.828 54.151 54.840 0.231 0.000 0.808 308 L CB 1.366 43.507 42.059 0.136 0.000 1.126 308 L HN 0.646 nan 8.230 nan 0.000 0.460 309 I N 2.219 122.976 120.570 0.312 0.000 2.330 309 I HA 0.190 4.361 4.170 0.001 0.000 0.289 309 I C -0.790 175.548 176.117 0.370 0.000 1.001 309 I CA -0.251 61.272 61.300 0.372 0.000 1.193 309 I CB 1.296 39.540 38.000 0.407 0.000 1.345 309 I HN 0.299 nan 8.210 nan 0.000 0.461 310 F N 7.342 127.375 119.950 0.137 0.000 2.375 310 F HA 0.448 4.975 4.527 -0.000 0.000 0.361 310 F C -0.051 175.775 175.800 0.043 0.000 1.117 310 F CA -1.427 56.606 58.000 0.055 0.000 1.037 310 F CB 1.087 40.083 39.000 -0.007 0.000 1.192 310 F HN 0.389 nan 8.300 nan 0.000 0.452 311 E N 4.277 124.556 120.200 0.131 0.000 2.089 311 E HA 0.123 4.474 4.350 0.001 0.000 0.284 311 E C -0.737 175.615 176.600 -0.414 0.000 1.023 311 E CA -0.115 56.207 56.400 -0.129 0.000 0.819 311 E CB 0.438 30.155 29.700 0.028 0.000 1.076 311 E HN 0.486 nan 8.360 nan 0.000 0.396 312 D N 4.065 123.986 120.400 -0.799 0.000 2.671 312 D HA 0.010 4.651 4.640 0.001 0.000 0.228 312 D C 0.656 176.747 176.300 -0.347 0.000 1.102 312 D CA 0.004 53.561 54.000 -0.740 0.000 1.044 312 D CB -0.001 40.179 40.800 -1.034 0.000 1.113 312 D HN 0.366 nan 8.370 nan 0.000 0.480 313 R N 1.692 122.003 120.500 -0.314 0.000 2.240 313 R HA 0.060 4.401 4.340 0.001 0.000 0.203 313 R C 0.292 176.322 176.300 -0.449 0.000 1.011 313 R CA 0.243 56.080 56.100 -0.439 0.000 1.007 313 R CB -0.204 29.611 30.300 -0.808 0.000 0.911 313 R HN 0.074 nan 8.270 nan 0.000 0.468 314 K N 1.058 121.278 120.400 -0.301 0.000 4.040 314 K HA -0.204 4.117 4.320 0.001 0.000 0.279 314 K C -1.060 175.450 176.600 -0.149 0.000 0.890 314 K CA 0.408 56.564 56.287 -0.218 0.000 0.782 314 K CB -1.662 30.743 32.500 -0.158 0.000 1.613 314 K HN 0.093 nan 8.250 nan 0.000 0.440 315 F N 0.688 120.621 119.950 -0.027 0.000 2.572 315 F HA 0.101 4.628 4.527 0.000 0.000 0.370 315 F C 1.263 177.096 175.800 0.055 0.000 1.103 315 F CA 0.683 58.685 58.000 0.003 0.000 1.286 315 F CB 0.943 39.911 39.000 -0.053 0.000 1.105 315 F HN 0.392 nan 8.300 nan 0.000 0.583 316 A N 2.384 125.357 122.820 0.254 0.000 2.958 316 A HA 0.292 4.613 4.320 0.001 0.000 0.214 316 A C -0.694 176.978 177.584 0.146 0.000 0.902 316 A CA -0.417 51.749 52.037 0.214 0.000 1.136 316 A CB -0.258 18.898 19.000 0.261 0.000 1.250 316 A HN 0.599 nan 8.150 nan 0.000 0.497 317 D N -0.025 120.457 120.400 0.137 0.000 2.687 317 D HA 0.533 5.174 4.640 0.001 0.000 0.264 317 D C 0.363 176.702 176.300 0.064 0.000 1.091 317 D CA -0.430 53.627 54.000 0.094 0.000 1.123 317 D CB 1.563 42.426 40.800 0.104 0.000 1.407 317 D HN 0.448 nan 8.370 nan 0.000 0.591 318 I N -1.236 119.361 120.570 0.045 0.000 2.836 318 I HA 0.323 4.494 4.170 0.001 0.000 0.285 318 I C 1.541 177.666 176.117 0.013 0.000 1.174 318 I CA -0.328 60.987 61.300 0.025 0.000 1.405 318 I CB 0.457 38.469 38.000 0.020 0.000 1.385 318 I HN 0.392 nan 8.210 nan 0.000 0.594 319 G N 3.391 112.188 108.800 -0.005 0.000 2.529 319 G HA2 -0.360 3.601 3.960 0.001 0.000 0.219 319 G HA3 -0.360 3.601 3.960 0.001 0.000 0.219 319 G C 1.330 176.217 174.900 -0.021 0.000 1.177 319 G CA 1.193 46.278 45.100 -0.026 0.000 0.773 319 G HN 0.947 nan 8.290 nan 0.000 0.573 320 N N 0.052 118.747 118.700 -0.008 0.000 2.258 320 N HA -0.125 4.615 4.740 0.001 0.000 0.187 320 N C 1.995 177.509 175.510 0.006 0.000 1.012 320 N CA 1.790 54.838 53.050 -0.004 0.000 0.870 320 N CB -0.055 38.433 38.487 0.002 0.000 0.977 320 N HN 0.317 nan 8.380 nan 0.000 0.434 321 T N 0.520 115.084 114.554 0.018 0.000 2.814 321 T HA -0.045 4.305 4.350 0.001 0.000 0.254 321 T C 2.094 176.825 174.700 0.052 0.000 1.037 321 T CA 1.261 63.385 62.100 0.040 0.000 1.143 321 T CB -0.389 68.513 68.868 0.055 0.000 0.866 321 T HN 0.266 nan 8.240 nan 0.000 0.431 322 V N 2.631 122.566 119.914 0.035 0.000 2.453 322 V HA -0.245 3.875 4.120 0.001 0.000 0.252 322 V C 2.303 178.322 176.094 -0.125 0.000 1.068 322 V CA 2.045 64.335 62.300 -0.018 0.000 1.070 322 V CB -1.159 30.594 31.823 -0.116 0.000 0.664 322 V HN 0.616 nan 8.190 nan 0.000 0.461 323 K N 1.009 121.365 120.400 -0.072 0.000 2.211 323 K HA -0.148 4.172 4.320 0.001 0.000 0.203 323 K C 2.070 178.676 176.600 0.011 0.000 1.050 323 K CA 1.628 57.892 56.287 -0.038 0.000 0.945 323 K CB -0.383 32.092 32.500 -0.042 0.000 0.732 323 K HN 0.495 nan 8.250 nan 0.000 0.451 324 K N 1.010 121.427 120.400 0.030 0.000 2.076 324 K HA -0.058 4.263 4.320 0.001 0.000 0.204 324 K C 2.268 178.930 176.600 0.103 0.000 1.051 324 K CA 1.347 57.664 56.287 0.049 0.000 0.949 324 K CB -0.001 32.526 32.500 0.044 0.000 0.726 324 K HN 0.267 nan 8.250 nan 0.000 0.443 325 Q N -0.426 119.474 119.800 0.167 0.000 2.291 325 Q HA -0.160 4.181 4.340 0.001 0.000 0.205 325 Q C 1.597 177.868 176.000 0.452 0.000 0.970 325 Q CA 1.082 57.068 55.803 0.305 0.000 0.876 325 Q CB -0.044 28.948 28.738 0.422 0.000 0.935 325 Q HN 0.319 nan 8.270 nan 0.000 0.455 326 Y N 0.963 121.319 120.300 0.093 0.000 2.397 326 Y HA 0.002 4.554 4.550 0.003 0.000 0.292 326 Y C 1.925 177.836 175.900 0.018 0.000 1.115 326 Y CA 1.002 59.109 58.100 0.012 0.000 1.208 326 Y CB 0.262 38.464 38.460 -0.431 0.000 1.046 326 Y HN 0.046 nan 8.280 nan 0.000 0.552 327 E N -0.663 119.535 120.200 -0.004 0.000 2.079 327 E HA 0.152 4.503 4.350 0.001 0.000 0.191 327 E C 1.492 178.087 176.600 -0.009 0.000 0.961 327 E CA 0.661 56.998 56.400 -0.104 0.000 0.823 327 E CB -0.138 29.504 29.700 -0.097 0.000 0.789 327 E HN 0.401 nan 8.360 nan 0.000 0.459 328 G N -0.394 108.431 108.800 0.040 0.000 2.945 328 G HA2 0.478 4.439 3.960 0.001 0.000 0.156 328 G HA3 0.478 4.439 3.960 0.001 0.000 0.156 328 G C 0.360 175.304 174.900 0.074 0.000 1.375 328 G CA -0.032 45.099 45.100 0.052 0.000 1.039 328 G HN 0.576 nan 8.290 nan 0.000 0.586 329 G N -1.324 107.497 108.800 0.035 0.000 2.698 329 G HA2 -0.173 3.788 3.960 0.001 0.000 0.233 329 G HA3 -0.173 3.788 3.960 0.001 0.000 0.233 329 G C 0.744 175.631 174.900 -0.021 0.000 1.352 329 G CA -0.008 45.080 45.100 -0.021 0.000 0.879 329 G HN 0.661 nan 8.290 nan 0.000 0.567 330 I N -0.019 120.456 120.570 -0.159 0.000 2.439 330 I HA 0.033 4.204 4.170 0.001 0.000 0.251 330 I C 2.649 178.873 176.117 0.178 0.000 1.139 330 I CA 1.459 62.722 61.300 -0.060 0.000 1.438 330 I CB -0.988 36.893 38.000 -0.198 0.000 1.085 330 I HN 0.414 nan 8.210 nan 0.000 0.427 331 F N 1.553 121.578 119.950 0.125 0.000 2.293 331 F HA 0.024 4.552 4.527 0.001 0.000 0.297 331 F C 1.293 177.347 175.800 0.423 0.000 1.089 331 F CA -0.215 57.873 58.000 0.148 0.000 1.377 331 F CB -0.862 38.113 39.000 -0.042 0.000 1.051 331 F HN 0.018 nan 8.300 nan 0.000 0.511 332 K N 0.740 121.379 120.400 0.398 0.000 3.356 332 K HA -0.253 4.068 4.320 0.001 0.000 0.270 332 K C 1.073 177.738 176.600 0.107 0.000 0.901 332 K CA 0.243 56.672 56.287 0.237 0.000 0.688 332 K CB -1.880 30.767 32.500 0.245 0.000 1.460 332 K HN 0.366 nan 8.250 nan 0.000 0.458 333 I N 0.298 120.885 120.570 0.028 0.000 2.145 333 I HA -0.388 3.783 4.170 0.001 0.000 0.244 333 I C 2.557 178.259 176.117 -0.692 0.000 1.075 333 I CA 1.966 62.981 61.300 -0.474 0.000 1.332 333 I CB -0.377 37.611 38.000 -0.020 0.000 1.033 333 I HN 0.597 nan 8.210 nan 0.000 0.410 334 A N 0.645 123.190 122.820 -0.458 0.000 1.986 334 A HA -0.262 4.059 4.320 0.001 0.000 0.220 334 A C 2.446 179.828 177.584 -0.336 0.000 1.171 334 A CA 2.311 53.996 52.037 -0.586 0.000 0.640 334 A CB -0.862 17.580 19.000 -0.931 0.000 0.811 334 A HN 0.595 nan 8.150 nan 0.000 0.451 335 S N -1.071 114.481 115.700 -0.246 0.000 2.447 335 S HA -0.115 4.356 4.470 0.001 0.000 0.233 335 S C 1.554 176.198 174.600 0.075 0.000 1.006 335 S CA 1.051 59.223 58.200 -0.047 0.000 0.957 335 S CB -0.586 62.665 63.200 0.085 0.000 0.773 335 S HN 1.015 nan 8.310 nan 0.000 0.507 336 W N 0.061 121.419 121.300 0.097 0.000 2.592 336 W HA 0.662 5.323 4.660 0.001 0.000 0.306 336 W C 0.052 176.644 176.519 0.122 0.000 0.991 336 W CA -0.326 57.080 57.345 0.103 0.000 1.430 336 W CB -0.056 29.475 29.460 0.119 0.000 1.017 336 W HN 0.311 nan 8.180 nan 0.000 0.557 337 A N 2.636 125.306 122.820 -0.250 0.000 2.309 337 A HA 0.250 4.571 4.320 0.001 0.000 0.290 337 A C 0.927 178.556 177.584 0.075 0.000 1.206 337 A CA -0.047 51.943 52.037 -0.079 0.000 0.850 337 A CB 0.559 19.338 19.000 -0.370 0.000 1.118 337 A HN 0.097 nan 8.150 nan 0.000 0.523 338 D N 1.567 122.058 120.400 0.152 0.000 2.123 338 D HA 0.024 4.665 4.640 0.001 0.000 0.200 338 D C 0.405 176.749 176.300 0.073 0.000 0.976 338 D CA 1.491 55.560 54.000 0.116 0.000 0.831 338 D CB 0.137 41.007 40.800 0.116 0.000 0.974 338 D HN 0.546 nan 8.370 nan 0.000 0.469 339 L N -0.151 121.125 121.223 0.087 0.000 2.333 339 L HA 0.514 4.855 4.340 0.001 0.000 0.263 339 L C -0.441 176.529 176.870 0.166 0.000 1.014 339 L CA -1.000 53.833 54.840 -0.012 0.000 0.820 339 L CB 2.732 44.653 42.059 -0.230 0.000 1.352 339 L HN -0.221 nan 8.230 nan 0.000 0.421 340 V N -1.836 118.114 119.914 0.060 0.000 3.188 340 V HA 0.695 4.816 4.120 0.001 0.000 0.305 340 V C -1.459 174.688 176.094 0.088 0.000 1.232 340 V CA -0.776 61.652 62.300 0.214 0.000 1.043 340 V CB 1.966 33.896 31.823 0.178 0.000 1.068 340 V HN 0.899 nan 8.190 nan 0.000 0.439 341 N N 0.821 119.640 118.700 0.200 0.000 2.545 341 N HA 0.942 5.683 4.740 0.001 0.000 0.289 341 N C -0.613 174.928 175.510 0.051 0.000 1.279 341 N CA -0.313 52.769 53.050 0.053 0.000 0.824 341 N CB 2.153 40.713 38.487 0.122 0.000 1.395 341 N HN 1.718 nan 8.380 nan 0.000 0.526 342 A N -0.887 121.919 122.820 -0.023 0.000 2.589 342 A HA 0.445 4.766 4.320 0.001 0.000 0.296 342 A C -1.500 176.074 177.584 -0.016 0.000 1.062 342 A CA -0.723 51.328 52.037 0.024 0.000 0.686 342 A CB 0.851 19.892 19.000 0.069 0.000 1.282 342 A HN 0.720 nan 8.150 nan 0.000 0.404 343 H N 1.064 120.191 119.070 0.095 0.000 2.551 343 H HA 0.328 4.885 4.556 0.003 0.000 0.358 343 H C 1.372 176.744 175.328 0.073 0.000 1.151 343 H CA 0.840 56.956 56.048 0.114 0.000 1.374 343 H CB 1.862 31.703 29.762 0.130 0.000 1.473 343 H HN 0.706 nan 8.280 nan 0.000 0.574 344 V N 0.841 120.871 119.914 0.192 0.000 3.647 344 V HA -0.002 4.119 4.120 0.001 0.000 0.279 344 V C 1.991 178.051 176.094 -0.056 0.000 1.314 344 V CA 0.377 62.674 62.300 -0.004 0.000 1.125 344 V CB -0.414 31.326 31.823 -0.139 0.000 0.907 344 V HN 0.456 nan 8.190 nan 0.000 0.434 345 V N 2.198 122.151 119.914 0.064 0.000 2.469 345 V HA -0.091 4.029 4.120 0.001 0.000 0.251 345 V C 0.506 176.622 176.094 0.037 0.000 1.064 345 V CA 2.841 65.185 62.300 0.073 0.000 1.066 345 V CB -0.981 30.950 31.823 0.179 0.000 0.667 345 V HN 0.612 nan 8.190 nan 0.000 0.461 346 P HA 0.285 nan 4.420 nan 0.000 0.231 346 P C 0.526 177.831 177.300 0.008 0.000 1.168 346 P CA 1.237 64.356 63.100 0.032 0.000 0.779 346 P CB -0.187 31.541 31.700 0.047 0.000 0.844 347 G N -0.684 108.108 108.800 -0.012 0.000 2.541 347 G HA2 -0.106 3.855 3.960 0.001 0.000 0.686 347 G HA3 -0.106 3.855 3.960 0.001 0.000 0.686 347 G C 0.854 175.735 174.900 -0.032 0.000 1.286 347 G CA -0.105 44.981 45.100 -0.023 0.000 0.894 347 G HN 0.090 nan 8.290 nan 0.000 0.575 348 S N -0.827 114.856 115.700 -0.029 0.000 2.440 348 S HA 0.016 4.486 4.470 0.001 0.000 0.238 348 S C 2.560 177.101 174.600 -0.097 0.000 1.010 348 S CA 2.053 60.210 58.200 -0.072 0.000 0.972 348 S CB -0.522 62.701 63.200 0.038 0.000 0.774 348 S HN 2.284 nan 8.310 nan 0.000 0.501 349 G N 0.888 109.664 108.800 -0.039 0.000 2.479 349 G HA2 -0.143 3.817 3.960 0.001 0.000 0.220 349 G HA3 -0.143 3.817 3.960 0.001 0.000 0.220 349 G C 1.383 176.251 174.900 -0.053 0.000 1.115 349 G CA 0.746 45.826 45.100 -0.034 0.000 0.757 349 G HN 0.529 nan 8.290 nan 0.000 0.560 350 V N 0.224 120.106 119.914 -0.053 0.000 2.453 350 V HA -0.104 4.017 4.120 0.001 0.000 0.247 350 V C 2.856 178.895 176.094 -0.091 0.000 1.048 350 V CA 1.742 64.014 62.300 -0.046 0.000 1.049 350 V CB -0.037 31.788 31.823 0.003 0.000 0.672 350 V HN 0.207 nan 8.190 nan 0.000 0.457 351 V N 0.033 119.866 119.914 -0.135 0.000 2.453 351 V HA -0.183 3.938 4.120 0.001 0.000 0.247 351 V C 2.459 178.466 176.094 -0.146 0.000 1.048 351 V CA 2.158 64.366 62.300 -0.153 0.000 1.049 351 V CB -0.693 30.905 31.823 -0.374 0.000 0.672 351 V HN 0.534 nan 8.190 nan 0.000 0.457 352 K N 0.580 120.889 120.400 -0.152 0.000 2.026 352 K HA -0.100 4.220 4.320 0.001 0.000 0.208 352 K C 2.285 178.818 176.600 -0.112 0.000 1.048 352 K CA 1.559 57.793 56.287 -0.088 0.000 0.929 352 K CB -0.683 31.800 32.500 -0.028 0.000 0.713 352 K HN 0.528 nan 8.250 nan 0.000 0.439 353 G N 1.486 110.222 108.800 -0.106 0.000 2.418 353 G HA2 -0.213 3.747 3.960 0.001 0.000 0.217 353 G HA3 -0.213 3.747 3.960 0.001 0.000 0.217 353 G C 1.514 176.325 174.900 -0.148 0.000 1.158 353 G CA 0.570 45.605 45.100 -0.108 0.000 0.771 353 G HN 0.075 nan 8.290 nan 0.000 0.545 354 L N -0.301 120.800 121.223 -0.204 0.000 2.056 354 L HA -0.098 4.243 4.340 0.001 0.000 0.207 354 L C 2.968 179.608 176.870 -0.384 0.000 1.078 354 L CA 1.358 56.055 54.840 -0.238 0.000 0.749 354 L CB -0.480 41.401 42.059 -0.296 0.000 0.901 354 L HN 0.278 nan 8.230 nan 0.000 0.433 355 Q N 0.240 119.664 119.800 -0.626 0.000 2.152 355 Q HA -0.249 4.092 4.340 0.001 0.000 0.206 355 Q C 2.044 177.739 176.000 -0.509 0.000 0.985 355 Q CA 1.765 56.981 55.803 -0.979 0.000 0.863 355 Q CB 0.065 28.516 28.738 -0.477 0.000 0.904 355 Q HN 0.510 nan 8.270 nan 0.000 0.422 356 E N -0.795 119.242 120.200 -0.272 0.000 2.153 356 E HA -0.166 4.185 4.350 0.001 0.000 0.194 356 E C 1.910 178.422 176.600 -0.147 0.000 0.988 356 E CA 1.412 57.714 56.400 -0.163 0.000 0.811 356 E CB 0.143 29.779 29.700 -0.105 0.000 0.746 356 E HN 0.271 nan 8.360 nan 0.000 0.466 357 V N 0.295 120.120 119.914 -0.147 0.000 2.575 357 V HA -0.000 4.120 4.120 0.001 0.000 0.242 357 V C 2.295 178.296 176.094 -0.156 0.000 1.045 357 V CA 1.586 63.795 62.300 -0.152 0.000 1.065 357 V CB -0.261 31.449 31.823 -0.187 0.000 0.717 357 V HN 0.324 nan 8.190 nan 0.000 0.467 358 G N -0.493 108.257 108.800 -0.084 0.000 2.464 358 G HA2 -0.085 3.875 3.960 0.001 0.000 0.217 358 G HA3 -0.085 3.875 3.960 0.001 0.000 0.217 358 G C 1.591 176.544 174.900 0.088 0.000 1.138 358 G CA 0.325 45.483 45.100 0.097 0.000 0.793 358 G HN 0.376 nan 8.290 nan 0.000 0.539 359 L N 1.159 122.313 121.223 -0.115 0.000 2.012 359 L HA -0.075 4.266 4.340 0.001 0.000 0.210 359 L C 0.528 177.478 176.870 0.134 0.000 1.073 359 L CA 1.547 56.416 54.840 0.049 0.000 0.748 359 L CB -0.868 41.167 42.059 -0.040 0.000 0.891 359 L HN 0.232 nan 8.230 nan 0.000 0.431 360 P HA -0.143 nan 4.420 nan 0.000 0.223 360 P C 1.574 178.929 177.300 0.091 0.000 1.151 360 P CA 1.291 64.436 63.100 0.076 0.000 0.787 360 P CB 0.129 31.835 31.700 0.009 0.000 0.788 361 L N -1.684 119.597 121.223 0.098 0.000 2.591 361 L HA 0.142 4.483 4.340 0.001 0.000 0.228 361 L C 0.633 177.634 176.870 0.219 0.000 1.133 361 L CA 0.159 55.049 54.840 0.084 0.000 0.880 361 L CB -1.179 40.900 42.059 0.033 0.000 1.033 361 L HN 0.141 nan 8.230 nan 0.000 0.450 362 H N -0.460 118.690 119.070 0.132 0.000 2.839 362 H HA -0.119 4.438 4.556 0.002 0.000 0.298 362 H C 0.259 175.751 175.328 0.274 0.000 1.224 362 H CA -0.454 55.717 56.048 0.206 0.000 1.144 362 H CB -0.532 29.305 29.762 0.126 0.000 1.372 362 H HN 0.271 nan 8.280 nan 0.000 0.408 363 R N 0.439 121.164 120.500 0.375 0.000 2.546 363 R HA 0.579 4.920 4.340 0.001 0.000 0.266 363 R C 0.934 177.289 176.300 0.093 0.000 1.086 363 R CA 0.224 56.490 56.100 0.277 0.000 1.160 363 R CB 0.913 31.441 30.300 0.381 0.000 1.138 363 R HN 0.303 nan 8.270 nan 0.000 0.567 364 G N -1.171 107.495 108.800 -0.224 0.000 2.569 364 G HA2 0.501 4.462 3.960 0.001 0.000 0.300 364 G HA3 0.501 4.462 3.960 0.001 0.000 0.300 364 G C -1.388 173.021 174.900 -0.820 0.000 1.269 364 G CA -0.336 44.347 45.100 -0.694 0.000 0.959 364 G HN 0.582 nan 8.290 nan 0.000 0.478 365 C N 0.920 119.595 119.300 -1.042 0.000 2.547 365 C HA 0.801 5.261 4.460 0.001 0.000 0.313 365 C C -0.634 174.006 174.990 -0.583 0.000 1.191 365 C CA -0.717 57.819 59.018 -0.803 0.000 1.474 365 C CB 0.058 27.197 27.740 -1.002 0.000 2.081 365 C HN 0.630 nan 8.230 nan 0.000 0.476 366 L N 5.851 126.800 121.223 -0.456 0.000 2.322 366 L HA 0.568 4.908 4.340 0.001 0.000 0.281 366 L C -0.450 176.249 176.870 -0.286 0.000 1.014 366 L CA -0.435 54.147 54.840 -0.430 0.000 0.815 366 L CB 1.387 43.167 42.059 -0.465 0.000 1.247 366 L HN 0.508 nan 8.230 nan 0.000 0.421 367 L N 4.526 125.578 121.223 -0.284 0.000 2.289 367 L HA 0.439 4.779 4.340 0.001 0.000 0.285 367 L C -0.017 176.889 176.870 0.060 0.000 1.049 367 L CA -0.598 54.186 54.840 -0.093 0.000 0.804 367 L CB 1.704 43.727 42.059 -0.059 0.000 1.195 367 L HN 0.527 nan 8.230 nan 0.000 0.428 368 I N 3.292 123.899 120.570 0.062 0.000 2.372 368 I HA 0.013 4.184 4.170 0.001 0.000 0.298 368 I C 1.209 177.469 176.117 0.237 0.000 1.137 368 I CA 0.122 61.494 61.300 0.119 0.000 1.314 368 I CB 0.997 39.007 38.000 0.017 0.000 1.444 368 I HN 0.797 nan 8.210 nan 0.000 0.541 369 A N 5.645 128.594 122.820 0.216 0.000 1.935 369 A HA 0.118 4.439 4.320 0.001 0.000 0.214 369 A C 0.841 178.533 177.584 0.180 0.000 1.178 369 A CA 0.858 53.003 52.037 0.180 0.000 0.640 369 A CB 0.178 19.183 19.000 0.008 0.000 0.825 369 A HN 0.667 nan 8.150 nan 0.000 0.447 370 E N -1.733 118.544 120.200 0.129 0.000 2.416 370 E HA 0.677 5.028 4.350 0.001 0.000 0.273 370 E C -1.304 175.342 176.600 0.076 0.000 0.935 370 E CA -0.624 55.824 56.400 0.080 0.000 0.784 370 E CB 1.887 31.616 29.700 0.047 0.000 1.301 370 E HN 0.252 nan 8.360 nan 0.000 0.454 371 M N 0.565 120.186 119.600 0.037 0.000 2.619 371 M HA 0.219 4.699 4.480 0.001 0.000 0.297 371 M C 0.466 176.770 176.300 0.007 0.000 1.229 371 M CA -0.594 54.727 55.300 0.035 0.000 0.860 371 M CB 2.151 34.769 32.600 0.030 0.000 1.741 371 M HN 0.622 nan 8.290 nan 0.000 0.462 372 S N -1.068 114.633 115.700 0.001 0.000 2.528 372 S HA 0.066 4.537 4.470 0.001 0.000 0.219 372 S C 0.619 175.181 174.600 -0.063 0.000 0.985 372 S CA -0.166 58.018 58.200 -0.026 0.000 0.914 372 S CB -0.381 62.803 63.200 -0.026 0.000 0.776 372 S HN 0.716 nan 8.310 nan 0.000 0.526 373 S N 2.580 118.246 115.700 -0.057 0.000 2.586 373 S HA 0.458 4.929 4.470 0.001 0.000 0.274 373 S C 0.245 174.806 174.600 -0.064 0.000 1.281 373 S CA -0.409 57.748 58.200 -0.072 0.000 1.035 373 S CB 0.578 63.742 63.200 -0.060 0.000 0.962 373 S HN 0.490 nan 8.310 nan 0.000 0.512 374 T N -0.959 113.555 114.554 -0.067 0.000 2.902 374 T HA 0.455 4.806 4.350 0.001 0.000 0.301 374 T C 1.368 176.036 174.700 -0.053 0.000 1.012 374 T CA 0.059 62.126 62.100 -0.055 0.000 1.151 374 T CB -0.196 68.641 68.868 -0.051 0.000 0.946 374 T HN 2.127 nan 8.240 nan 0.000 0.542 375 G N 2.019 110.788 108.800 -0.051 0.000 2.157 375 G HA2 -0.279 3.682 3.960 0.001 0.000 0.248 375 G HA3 -0.279 3.682 3.960 0.001 0.000 0.248 375 G C 0.283 175.140 174.900 -0.072 0.000 0.979 375 G CA 0.198 45.265 45.100 -0.055 0.000 0.650 375 G HN 1.453 nan 8.290 nan 0.000 0.529 376 S N -0.335 115.320 115.700 -0.076 0.000 2.558 376 S HA 0.346 4.817 4.470 0.001 0.000 0.293 376 S C 1.580 176.096 174.600 -0.139 0.000 1.292 376 S CA 0.247 58.385 58.200 -0.103 0.000 1.063 376 S CB 0.317 63.468 63.200 -0.082 0.000 0.831 376 S HN 0.542 nan 8.310 nan 0.000 0.499 377 L N 3.753 124.846 121.223 -0.216 0.000 2.607 377 L HA 0.282 4.623 4.340 0.001 0.000 0.228 377 L C 1.404 177.989 176.870 -0.476 0.000 1.123 377 L CA -0.061 54.615 54.840 -0.273 0.000 0.890 377 L CB -0.341 41.560 42.059 -0.264 0.000 1.103 377 L HN 0.769 nan 8.230 nan 0.000 0.468 378 A N 1.281 123.812 122.820 -0.481 0.000 3.037 378 A HA 0.417 4.738 4.320 0.001 0.000 0.272 378 A C 0.553 178.072 177.584 -0.108 0.000 1.723 378 A CA 0.046 51.778 52.037 -0.509 0.000 1.413 378 A CB -0.888 17.975 19.000 -0.228 0.000 1.112 378 A HN 0.350 nan 8.150 nan 0.000 0.606 379 T N -3.559 110.966 114.554 -0.049 0.000 2.778 379 T HA 0.745 5.096 4.350 0.001 0.000 0.293 379 T C 0.979 175.723 174.700 0.073 0.000 1.144 379 T CA 0.204 62.316 62.100 0.020 0.000 1.010 379 T CB 0.953 69.810 68.868 -0.018 0.000 1.325 379 T HN 1.887 nan 8.240 nan 0.000 0.515 380 G N 1.387 110.213 108.800 0.042 0.000 2.702 380 G HA2 -0.378 3.582 3.960 0.001 0.000 0.342 380 G HA3 -0.378 3.582 3.960 0.001 0.000 0.342 380 G C 0.662 175.597 174.900 0.057 0.000 1.258 380 G CA 1.167 46.291 45.100 0.040 0.000 0.990 380 G HN 0.860 nan 8.290 nan 0.000 0.548 381 D N -0.682 119.757 120.400 0.064 0.000 2.178 381 D HA -0.034 4.607 4.640 0.001 0.000 0.201 381 D C 1.901 178.246 176.300 0.075 0.000 0.980 381 D CA 1.615 55.648 54.000 0.054 0.000 0.842 381 D CB -0.247 40.580 40.800 0.044 0.000 0.948 381 D HN 0.488 nan 8.370 nan 0.000 0.472 382 Y N 1.756 122.053 120.300 -0.005 0.000 2.097 382 Y HA -0.270 4.277 4.550 -0.005 0.000 0.282 382 Y C 2.403 178.302 175.900 -0.002 0.000 1.152 382 Y CA 2.105 60.206 58.100 0.001 0.000 1.136 382 Y CB -0.363 38.098 38.460 0.001 0.000 0.975 382 Y HN -0.098 nan 8.280 nan 0.000 0.498 383 T N 0.569 115.267 114.554 0.239 0.000 2.788 383 T HA -0.185 4.166 4.350 0.001 0.000 0.268 383 T C 1.861 176.553 174.700 -0.014 0.000 1.044 383 T CA 1.669 63.835 62.100 0.110 0.000 1.139 383 T CB -0.260 68.644 68.868 0.059 0.000 0.867 383 T HN 0.329 nan 8.240 nan 0.000 0.454 384 R N 0.841 121.335 120.500 -0.009 0.000 2.081 384 R HA 0.028 4.369 4.340 0.001 0.000 0.235 384 R C 2.812 179.087 176.300 -0.042 0.000 1.131 384 R CA 1.291 57.372 56.100 -0.032 0.000 0.960 384 R CB -0.440 29.854 30.300 -0.011 0.000 0.856 384 R HN 0.379 nan 8.270 nan 0.000 0.436 385 A N 0.939 123.722 122.820 -0.062 0.000 1.969 385 A HA -0.057 4.264 4.320 0.001 0.000 0.218 385 A C 2.292 179.825 177.584 -0.085 0.000 1.169 385 A CA 1.496 53.481 52.037 -0.087 0.000 0.635 385 A CB -0.421 18.485 19.000 -0.156 0.000 0.810 385 A HN 0.399 nan 8.150 nan 0.000 0.445 386 A N -0.438 122.324 122.820 -0.096 0.000 1.873 386 A HA 0.015 4.335 4.320 0.001 0.000 0.215 386 A C 2.200 179.834 177.584 0.082 0.000 1.186 386 A CA 1.725 53.752 52.037 -0.017 0.000 0.616 386 A CB -0.902 18.115 19.000 0.029 0.000 0.823 386 A HN 0.372 nan 8.150 nan 0.000 0.442 387 V N 0.164 120.065 119.914 -0.022 0.000 2.343 387 V HA -0.272 3.849 4.120 0.001 0.000 0.247 387 V C 2.627 178.766 176.094 0.075 0.000 1.051 387 V CA 2.195 64.480 62.300 -0.025 0.000 1.036 387 V CB -0.876 30.834 31.823 -0.189 0.000 0.654 387 V HN 0.507 nan 8.190 nan 0.000 0.451 388 R N -0.671 119.856 120.500 0.045 0.000 2.091 388 R HA -0.185 4.156 4.340 0.001 0.000 0.238 388 R C 2.364 178.726 176.300 0.104 0.000 1.136 388 R CA 2.022 58.163 56.100 0.067 0.000 0.959 388 R CB -0.414 29.909 30.300 0.038 0.000 0.856 388 R HN 0.460 nan 8.270 nan 0.000 0.437 389 M N 0.219 119.877 119.600 0.098 0.000 2.117 389 M HA -0.151 4.329 4.480 0.001 0.000 0.262 389 M C 2.266 178.686 176.300 0.201 0.000 1.065 389 M CA 1.866 57.258 55.300 0.153 0.000 1.114 389 M CB -0.107 32.528 32.600 0.058 0.000 1.361 389 M HN 0.241 nan 8.290 nan 0.000 0.408 390 A N 0.084 122.958 122.820 0.090 0.000 1.877 390 A HA -0.215 4.105 4.320 0.001 0.000 0.216 390 A C 1.808 179.500 177.584 0.180 0.000 1.186 390 A CA 2.039 54.049 52.037 -0.046 0.000 0.620 390 A CB -0.847 17.860 19.000 -0.488 0.000 0.822 390 A HN 0.652 nan 8.150 nan 0.000 0.443 391 E N -0.544 119.801 120.200 0.241 0.000 2.268 391 E HA -0.143 4.207 4.350 0.001 0.000 0.195 391 E C 1.683 178.409 176.600 0.210 0.000 0.995 391 E CA 1.015 57.641 56.400 0.375 0.000 0.836 391 E CB -0.049 29.840 29.700 0.315 0.000 0.763 391 E HN 0.722 nan 8.360 nan 0.000 0.491 392 E N -0.621 119.669 120.200 0.151 0.000 2.442 392 E HA -0.034 4.317 4.350 0.001 0.000 0.195 392 E C 0.060 176.518 176.600 -0.237 0.000 1.030 392 E CA 0.375 56.764 56.400 -0.019 0.000 0.869 392 E CB 0.319 30.003 29.700 -0.027 0.000 0.857 392 E HN 0.313 nan 8.360 nan 0.000 0.505 393 H N -1.497 117.635 119.070 0.104 0.000 2.651 393 H HA 0.094 4.650 4.556 0.001 0.000 0.241 393 H C 1.040 176.451 175.328 0.140 0.000 1.225 393 H CA -0.062 56.052 56.048 0.110 0.000 0.942 393 H CB 0.512 30.338 29.762 0.107 0.000 1.996 393 H HN 0.013 nan 8.280 nan 0.000 0.600 394 S N -0.065 115.762 115.700 0.211 0.000 2.493 394 S HA -0.241 4.230 4.470 0.001 0.000 0.243 394 S C 1.635 176.331 174.600 0.160 0.000 0.991 394 S CA 1.298 59.613 58.200 0.191 0.000 0.957 394 S CB -0.080 63.176 63.200 0.093 0.000 0.756 394 S HN 0.766 nan 8.310 nan 0.000 0.521 395 E N -0.542 119.766 120.200 0.180 0.000 2.358 395 E HA -0.006 4.345 4.350 0.001 0.000 0.195 395 E C 1.349 178.168 176.600 0.366 0.000 1.010 395 E CA 0.665 57.184 56.400 0.199 0.000 0.856 395 E CB -0.247 29.535 29.700 0.137 0.000 0.795 395 E HN 0.658 nan 8.360 nan 0.000 0.504 396 F N 0.583 120.613 119.950 0.133 0.000 2.835 396 F HA 0.247 4.774 4.527 0.001 0.000 0.341 396 F C -0.046 175.709 175.800 -0.076 0.000 0.940 396 F CA -0.316 57.715 58.000 0.053 0.000 1.125 396 F CB 1.190 40.217 39.000 0.045 0.000 0.974 396 F HN -0.265 nan 8.300 nan 0.000 0.601 397 V N 3.788 123.643 119.914 -0.099 0.000 2.389 397 V HA 0.149 4.269 4.120 0.001 0.000 0.264 397 V C 1.228 177.219 176.094 -0.171 0.000 1.049 397 V CA 0.337 62.476 62.300 -0.268 0.000 0.932 397 V CB 0.703 32.438 31.823 -0.147 0.000 1.011 397 V HN 0.227 nan 8.190 nan 0.000 0.475 398 V N 2.385 122.094 119.914 -0.341 0.000 3.647 398 V HA 0.747 4.867 4.120 0.001 0.000 0.279 398 V C 0.760 176.756 176.094 -0.163 0.000 1.314 398 V CA 0.994 63.172 62.300 -0.205 0.000 1.125 398 V CB -0.262 31.363 31.823 -0.331 0.000 0.907 398 V HN 0.948 nan 8.190 nan 0.000 0.434 399 G N -0.383 108.119 108.800 -0.495 0.000 2.335 399 G HA2 0.492 4.453 3.960 0.001 0.000 0.291 399 G HA3 0.492 4.453 3.960 0.001 0.000 0.291 399 G C -1.685 172.511 174.900 -1.173 0.000 1.261 399 G CA -0.561 44.088 45.100 -0.752 0.000 0.871 399 G HN 0.173 nan 8.290 nan 0.000 0.491 400 F N -0.850 118.891 119.950 -0.349 0.000 2.640 400 F HA 0.753 5.282 4.527 0.004 0.000 0.324 400 F C -0.273 175.442 175.800 -0.141 0.000 1.077 400 F CA -1.132 56.720 58.000 -0.246 0.000 0.965 400 F CB 2.067 40.934 39.000 -0.220 0.000 1.351 400 F HN 0.159 nan 8.300 nan 0.000 0.487 401 I N 2.235 122.892 120.570 0.145 0.000 2.354 401 I HA 0.464 4.635 4.170 0.001 0.000 0.286 401 I C -0.424 175.783 176.117 0.149 0.000 1.007 401 I CA -0.292 61.075 61.300 0.113 0.000 1.167 401 I CB 0.491 38.543 38.000 0.088 0.000 1.320 401 I HN 0.710 nan 8.210 nan 0.000 0.458 402 S N 2.913 118.704 115.700 0.151 0.000 2.656 402 S HA 0.657 5.127 4.470 0.001 0.000 0.273 402 S C 0.475 175.134 174.600 0.099 0.000 1.168 402 S CA -0.338 57.936 58.200 0.123 0.000 0.817 402 S CB 1.637 64.919 63.200 0.136 0.000 1.146 402 S HN 0.577 nan 8.310 nan 0.000 0.475 403 G N 0.053 108.891 108.800 0.063 0.000 2.939 403 G HA2 0.461 4.422 3.960 0.001 0.000 0.210 403 G HA3 0.461 4.422 3.960 0.001 0.000 0.210 403 G C 0.330 175.253 174.900 0.039 0.000 1.160 403 G CA 0.512 45.642 45.100 0.050 0.000 0.770 403 G HN 1.571 nan 8.290 nan 0.000 0.543 404 S N -1.631 114.085 115.700 0.026 0.000 2.655 404 S HA 0.428 4.899 4.470 0.001 0.000 0.266 404 S C -0.806 173.727 174.600 -0.112 0.000 1.149 404 S CA -0.983 57.202 58.200 -0.026 0.000 0.818 404 S CB 1.437 64.616 63.200 -0.034 0.000 1.130 404 S HN 0.200 nan 8.310 nan 0.000 0.476 405 R N 0.652 120.996 120.500 -0.259 0.000 2.458 405 R HA 0.352 4.693 4.340 0.001 0.000 0.303 405 R C 0.888 177.017 176.300 -0.285 0.000 1.013 405 R CA 0.503 56.253 56.100 -0.584 0.000 1.026 405 R CB 0.182 30.226 30.300 -0.426 0.000 0.948 405 R HN 0.771 nan 8.270 nan 0.000 0.417 406 V N 0.103 119.916 119.914 -0.169 0.000 3.645 406 V HA 0.243 4.364 4.120 0.001 0.000 0.275 406 V C 0.334 176.363 176.094 -0.109 0.000 1.356 406 V CA 0.078 62.291 62.300 -0.145 0.000 1.051 406 V CB 0.813 32.453 31.823 -0.304 0.000 0.828 406 V HN 0.504 nan 8.190 nan 0.000 0.441 407 S N -0.027 115.739 115.700 0.110 0.000 2.548 407 S HA 0.668 5.139 4.470 0.001 0.000 0.286 407 S C 0.225 174.976 174.600 0.251 0.000 1.098 407 S CA -0.660 57.652 58.200 0.187 0.000 0.930 407 S CB 1.937 65.343 63.200 0.344 0.000 1.070 407 S HN 0.141 nan 8.310 nan 0.000 0.480 408 M N 2.368 122.084 119.600 0.193 0.000 2.428 408 M HA 0.226 4.706 4.480 0.001 0.000 0.239 408 M C -0.001 176.406 176.300 0.178 0.000 1.121 408 M CA 0.435 55.824 55.300 0.149 0.000 1.019 408 M CB -0.735 31.916 32.600 0.085 0.000 1.485 408 M HN 0.505 nan 8.290 nan 0.000 0.484 409 K N 2.745 123.301 120.400 0.259 0.000 2.338 409 K HA 0.124 4.445 4.320 0.001 0.000 0.290 409 K C -1.503 175.202 176.600 0.175 0.000 1.069 409 K CA -1.176 55.219 56.287 0.181 0.000 0.941 409 K CB 0.801 33.401 32.500 0.167 0.000 1.023 409 K HN -0.016 nan 8.250 nan 0.000 0.477 410 P HA -0.165 nan 4.420 nan 0.000 0.226 410 P C -0.005 177.334 177.300 0.066 0.000 1.146 410 P CA 1.191 64.356 63.100 0.108 0.000 0.773 410 P CB 0.429 32.171 31.700 0.070 0.000 0.772 411 E N -0.953 119.212 120.200 -0.059 0.000 2.371 411 E HA 0.087 4.438 4.350 0.001 0.000 0.194 411 E C 0.399 176.918 176.600 -0.136 0.000 1.012 411 E CA 0.173 56.485 56.400 -0.146 0.000 0.860 411 E CB -0.461 29.061 29.700 -0.296 0.000 0.811 411 E HN 0.362 nan 8.360 nan 0.000 0.502 412 F N 0.984 120.956 119.950 0.037 0.000 2.420 412 F HA 0.258 4.787 4.527 0.004 0.000 0.352 412 F C 0.399 176.158 175.800 -0.068 0.000 1.108 412 F CA -0.996 56.974 58.000 -0.050 0.000 1.162 412 F CB 0.663 39.693 39.000 0.049 0.000 1.118 412 F HN -0.188 nan 8.300 nan 0.000 0.510 413 L N 3.774 125.028 121.223 0.052 0.000 2.418 413 L HA 0.287 4.627 4.340 0.001 0.000 0.265 413 L C -0.749 176.027 176.870 -0.157 0.000 1.143 413 L CA -0.413 54.425 54.840 -0.004 0.000 0.809 413 L CB 0.646 42.663 42.059 -0.070 0.000 1.124 413 L HN 0.564 nan 8.230 nan 0.000 0.456 414 H N 2.157 121.311 119.070 0.140 0.000 2.906 414 H HA 0.483 5.039 4.556 0.000 0.000 0.324 414 H C -1.231 174.149 175.328 0.086 0.000 0.973 414 H CA -0.494 55.644 56.048 0.150 0.000 1.321 414 H CB 1.272 31.130 29.762 0.160 0.000 1.535 414 H HN 0.205 nan 8.280 nan 0.000 0.518 415 L N 3.049 124.351 121.223 0.132 0.000 2.296 415 L HA 0.479 4.819 4.340 0.001 0.000 0.286 415 L C 0.063 177.003 176.870 0.118 0.000 1.023 415 L CA -0.205 54.689 54.840 0.089 0.000 0.812 415 L CB 1.771 43.839 42.059 0.014 0.000 1.223 415 L HN 0.600 nan 8.230 nan 0.000 0.421 416 T N 4.745 119.367 114.554 0.113 0.000 2.815 416 T HA 0.545 4.896 4.350 0.001 0.000 0.289 416 T C -2.591 172.166 174.700 0.094 0.000 1.000 416 T CA -1.052 61.111 62.100 0.107 0.000 0.958 416 T CB 1.870 70.802 68.868 0.106 0.000 0.944 416 T HN 0.323 nan 8.240 nan 0.000 0.442 417 P HA 0.501 nan 4.420 nan 0.000 0.287 417 P C 0.294 177.649 177.300 0.091 0.000 1.296 417 P CA -0.320 62.829 63.100 0.083 0.000 0.811 417 P CB 0.820 32.566 31.700 0.076 0.000 1.211 418 G N -1.539 107.334 108.800 0.121 0.000 2.326 418 G HA2 -0.066 3.895 3.960 0.001 0.000 0.286 418 G HA3 -0.066 3.895 3.960 0.001 0.000 0.286 418 G C -0.557 174.515 174.900 0.287 0.000 1.096 418 G CA -0.216 44.972 45.100 0.147 0.000 1.003 418 G HN 0.475 nan 8.290 nan 0.000 0.503 419 V N 0.620 120.723 119.914 0.316 0.000 2.638 419 V HA 0.814 4.934 4.120 0.001 0.000 0.306 419 V C 0.055 176.190 176.094 0.068 0.000 1.052 419 V CA -0.618 61.805 62.300 0.206 0.000 0.885 419 V CB 2.070 33.958 31.823 0.109 0.000 0.999 419 V HN 0.598 nan 8.190 nan 0.000 0.424 420 Q N 2.320 122.181 119.800 0.102 0.000 2.479 420 Q HA 0.425 4.766 4.340 0.001 0.000 0.276 420 Q C 0.236 176.352 176.000 0.194 0.000 0.989 420 Q CA -0.816 55.038 55.803 0.084 0.000 0.864 420 Q CB 2.677 31.203 28.738 -0.353 0.000 1.444 420 Q HN 0.623 nan 8.270 nan 0.000 0.388 421 L N 0.825 122.177 121.223 0.215 0.000 2.351 421 L HA -0.275 4.065 4.340 0.001 0.000 0.220 421 L C 1.813 178.704 176.870 0.034 0.000 1.127 421 L CA 1.581 56.445 54.840 0.039 0.000 0.786 421 L CB -0.626 41.356 42.059 -0.129 0.000 0.914 421 L HN 0.683 nan 8.230 nan 0.000 0.443 422 E N 1.372 121.596 120.200 0.041 0.000 2.086 422 E HA 0.305 4.656 4.350 0.001 0.000 0.223 422 E C 0.565 177.211 176.600 0.077 0.000 0.881 422 E CA 0.326 56.753 56.400 0.045 0.000 1.137 422 E CB -0.032 29.689 29.700 0.036 0.000 0.985 422 E HN 0.100 nan 8.360 nan 0.000 0.559 423 A N 0.308 123.200 122.820 0.119 0.000 0.770 423 A HA 0.454 4.774 4.320 0.001 0.000 0.239 423 A C -0.220 177.453 177.584 0.149 0.000 0.332 423 A CA -0.327 51.793 52.037 0.138 0.000 0.413 423 A CB -0.563 18.488 19.000 0.084 0.000 1.063 423 A HN 0.913 nan 8.150 nan 0.000 0.350 424 G N 0.105 109.047 108.800 0.236 0.000 2.696 424 G HA2 1.098 5.059 3.960 0.001 0.000 0.151 424 G HA3 1.098 5.059 3.960 0.001 0.000 0.151 424 G C 0.396 175.425 174.900 0.215 0.000 1.197 424 G CA 0.862 46.090 45.100 0.212 0.000 1.053 424 G HN 2.671 nan 8.290 nan 0.000 0.546 425 G N -0.750 108.212 108.800 0.270 0.000 2.320 425 G HA2 0.580 4.541 3.960 0.001 0.000 0.296 425 G HA3 0.580 4.541 3.960 0.001 0.000 0.296 425 G C -1.986 172.986 174.900 0.120 0.000 1.306 425 G CA 0.550 45.665 45.100 0.025 0.000 0.836 425 G HN 1.196 nan 8.290 nan 0.000 0.517 426 D N -1.851 118.552 120.400 0.006 0.000 2.506 426 D HA 0.360 5.001 4.640 0.001 0.000 0.254 426 D C 0.970 177.273 176.300 0.006 0.000 1.089 426 D CA -0.592 53.437 54.000 0.049 0.000 1.050 426 D CB 0.714 41.548 40.800 0.058 0.000 1.221 426 D HN 0.389 nan 8.370 nan 0.000 0.589 427 N N -0.269 118.438 118.700 0.011 0.000 2.461 427 N HA -0.049 4.692 4.740 0.001 0.000 0.188 427 N C 0.217 175.720 175.510 -0.012 0.000 1.134 427 N CA 0.221 53.271 53.050 0.000 0.000 0.878 427 N CB -0.125 38.366 38.487 0.005 0.000 0.972 427 N HN 0.479 nan 8.380 nan 0.000 0.456 428 L N -0.359 120.852 121.223 -0.020 0.000 3.168 428 L HA 0.401 4.742 4.340 0.001 0.000 0.277 428 L C 1.008 177.851 176.870 -0.044 0.000 1.308 428 L CA -0.123 54.699 54.840 -0.029 0.000 0.976 428 L CB 0.380 42.424 42.059 -0.024 0.000 1.383 428 L HN 0.262 nan 8.230 nan 0.000 0.572 429 G N -0.098 108.669 108.800 -0.054 0.000 2.268 429 G HA2 -0.357 3.604 3.960 0.001 0.000 0.240 429 G HA3 -0.357 3.604 3.960 0.001 0.000 0.240 429 G C 0.384 175.217 174.900 -0.111 0.000 1.010 429 G CA 0.229 45.286 45.100 -0.070 0.000 0.618 429 G HN 0.435 nan 8.290 nan 0.000 0.516 430 Q N 1.510 121.222 119.800 -0.148 0.000 2.361 430 Q HA 0.549 4.890 4.340 0.001 0.000 0.276 430 Q C 0.249 176.015 176.000 -0.389 0.000 1.022 430 Q CA 0.735 56.375 55.803 -0.271 0.000 0.898 430 Q CB 0.264 28.809 28.738 -0.321 0.000 1.246 430 Q HN 0.617 nan 8.270 nan 0.000 0.410 431 Q N 2.541 122.078 119.800 -0.438 0.000 2.375 431 Q HA 0.441 4.782 4.340 0.001 0.000 0.271 431 Q C -1.352 174.380 176.000 -0.448 0.000 1.074 431 Q CA -0.765 54.821 55.803 -0.363 0.000 0.808 431 Q CB 1.717 30.362 28.738 -0.156 0.000 1.327 431 Q HN 0.576 nan 8.270 nan 0.000 0.441 432 Y N 0.403 120.716 120.300 0.022 0.000 2.468 432 Y HA 0.509 5.062 4.550 0.004 0.000 0.342 432 Y C 0.134 176.056 175.900 0.037 0.000 1.021 432 Y CA -0.831 57.288 58.100 0.032 0.000 1.079 432 Y CB 1.743 40.226 38.460 0.039 0.000 1.226 432 Y HN 0.533 nan 8.280 nan 0.000 0.460 433 N N -0.418 118.424 118.700 0.236 0.000 2.416 433 N HA 0.355 5.096 4.740 0.001 0.000 0.276 433 N C -1.235 174.366 175.510 0.152 0.000 1.261 433 N CA -0.579 52.560 53.050 0.149 0.000 0.790 433 N CB 2.374 40.923 38.487 0.103 0.000 1.554 433 N HN 0.645 nan 8.380 nan 0.000 0.481 434 S N 0.032 115.803 115.700 0.118 0.000 2.652 434 S HA 0.421 4.891 4.470 0.001 0.000 0.270 434 S C -1.858 172.817 174.600 0.124 0.000 1.243 434 S CA -0.854 57.418 58.200 0.120 0.000 0.999 434 S CB 1.939 65.189 63.200 0.083 0.000 0.973 434 S HN 0.260 nan 8.310 nan 0.000 0.544 435 P HA -0.119 nan 4.420 nan 0.000 0.215 435 P C 1.662 179.031 177.300 0.115 0.000 1.153 435 P CA 1.211 64.402 63.100 0.151 0.000 0.853 435 P CB 0.018 31.827 31.700 0.183 0.000 0.788 436 Q N -0.405 119.449 119.800 0.090 0.000 2.096 436 Q HA -0.260 4.080 4.340 0.001 0.000 0.204 436 Q C 2.228 178.262 176.000 0.057 0.000 0.982 436 Q CA 1.742 57.584 55.803 0.065 0.000 0.850 436 Q CB -0.291 28.474 28.738 0.046 0.000 0.901 436 Q HN 0.083 nan 8.270 nan 0.000 0.422 437 E N -0.700 119.536 120.200 0.060 0.000 2.047 437 E HA -0.133 4.217 4.350 0.001 0.000 0.191 437 E C 1.775 178.407 176.600 0.053 0.000 0.987 437 E CA 1.497 57.927 56.400 0.050 0.000 0.799 437 E CB -0.201 29.531 29.700 0.054 0.000 0.752 437 E HN 0.215 nan 8.360 nan 0.000 0.449 438 V N 0.729 120.686 119.914 0.071 0.000 2.323 438 V HA -0.173 3.948 4.120 0.001 0.000 0.244 438 V C 2.279 178.418 176.094 0.075 0.000 1.041 438 V CA 1.412 63.756 62.300 0.073 0.000 1.025 438 V CB -0.353 31.526 31.823 0.093 0.000 0.656 438 V HN 0.314 nan 8.190 nan 0.000 0.451 439 I N 0.652 121.279 120.570 0.095 0.000 2.206 439 I HA -0.008 4.162 4.170 0.001 0.000 0.239 439 I C 2.605 178.767 176.117 0.076 0.000 1.078 439 I CA 1.938 63.304 61.300 0.110 0.000 1.367 439 I CB -1.933 36.158 38.000 0.152 0.000 1.078 439 I HN 0.348 nan 8.210 nan 0.000 0.413 440 G N 1.030 109.865 108.800 0.058 0.000 2.434 440 G HA2 -0.208 3.753 3.960 0.001 0.000 0.214 440 G HA3 -0.208 3.753 3.960 0.001 0.000 0.214 440 G C 1.726 176.631 174.900 0.008 0.000 1.202 440 G CA 0.623 45.737 45.100 0.023 0.000 0.788 440 G HN 0.228 nan 8.290 nan 0.000 0.539 441 K N 0.142 120.550 120.400 0.013 0.000 2.076 441 K HA 0.186 4.506 4.320 0.001 0.000 0.204 441 K C 2.477 179.076 176.600 -0.002 0.000 1.051 441 K CA 0.565 56.855 56.287 0.004 0.000 0.949 441 K CB -0.141 32.364 32.500 0.009 0.000 0.726 441 K HN 0.142 nan 8.250 nan 0.000 0.443 442 R N -0.629 119.874 120.500 0.005 0.000 2.276 442 R HA 0.130 4.471 4.340 0.001 0.000 0.196 442 R C 0.522 176.804 176.300 -0.030 0.000 0.961 442 R CA 0.637 56.732 56.100 -0.008 0.000 1.024 442 R CB 0.281 30.584 30.300 0.005 0.000 0.940 442 R HN 0.357 nan 8.270 nan 0.000 0.480 443 G N 1.223 110.014 108.800 -0.014 0.000 2.176 443 G HA2 -0.298 3.663 3.960 0.001 0.000 0.252 443 G HA3 -0.298 3.663 3.960 0.001 0.000 0.252 443 G C 0.076 174.956 174.900 -0.033 0.000 1.024 443 G CA 0.517 45.601 45.100 -0.027 0.000 0.755 443 G HN 0.348 nan 8.290 nan 0.000 0.507 444 S N -1.123 114.592 115.700 0.025 0.000 2.645 444 S HA 0.520 4.990 4.470 0.001 0.000 0.266 444 S C 1.224 175.931 174.600 0.179 0.000 1.258 444 S CA 0.237 58.491 58.200 0.090 0.000 0.990 444 S CB 0.742 64.009 63.200 0.111 0.000 0.967 444 S HN 0.227 nan 8.310 nan 0.000 0.556 445 D N 0.758 121.305 120.400 0.246 0.000 2.369 445 D HA 0.274 4.915 4.640 0.001 0.000 0.231 445 D C 0.053 176.469 176.300 0.193 0.000 0.967 445 D CA 0.840 55.016 54.000 0.292 0.000 0.905 445 D CB 0.241 41.223 40.800 0.302 0.000 1.044 445 D HN 0.409 nan 8.370 nan 0.000 0.487 446 I N 1.711 122.354 120.570 0.121 0.000 2.545 446 I HA 0.276 4.447 4.170 0.001 0.000 0.292 446 I C -0.309 175.863 176.117 0.092 0.000 1.040 446 I CA -1.067 60.275 61.300 0.070 0.000 1.068 446 I CB 2.758 40.758 38.000 -0.000 0.000 1.251 446 I HN -0.149 nan 8.210 nan 0.000 0.424 447 I N 3.922 124.547 120.570 0.091 0.000 2.385 447 I HA 0.548 4.719 4.170 0.001 0.000 0.294 447 I C -0.745 175.398 176.117 0.043 0.000 0.988 447 I CA -0.393 60.956 61.300 0.082 0.000 1.265 447 I CB 1.244 39.305 38.000 0.101 0.000 1.388 447 I HN 0.393 nan 8.210 nan 0.000 0.480 448 I N 6.730 127.325 120.570 0.040 0.000 2.328 448 I HA 0.359 4.530 4.170 0.001 0.000 0.287 448 I C -0.605 175.490 176.117 -0.036 0.000 1.012 448 I CA -0.715 60.595 61.300 0.017 0.000 1.195 448 I CB 1.579 39.616 38.000 0.062 0.000 1.350 448 I HN 0.400 nan 8.210 nan 0.000 0.464 449 V N 5.941 125.783 119.914 -0.121 0.000 2.448 449 V HA 0.573 4.694 4.120 0.001 0.000 0.295 449 V C 0.650 176.629 176.094 -0.191 0.000 1.025 449 V CA -0.242 61.915 62.300 -0.237 0.000 0.859 449 V CB 1.381 32.869 31.823 -0.559 0.000 0.988 449 V HN 0.924 nan 8.190 nan 0.000 0.431 450 G N 3.212 111.929 108.800 -0.138 0.000 2.508 450 G HA2 0.111 4.072 3.960 0.001 0.000 0.217 450 G HA3 0.111 4.072 3.960 0.001 0.000 0.217 450 G C 1.095 175.934 174.900 -0.101 0.000 2.004 450 G CA -0.196 44.851 45.100 -0.089 0.000 0.750 450 G HN 0.533 nan 8.290 nan 0.000 0.730 451 R N 0.373 120.837 120.500 -0.060 0.000 2.139 451 R HA -0.062 4.279 4.340 0.001 0.000 0.243 451 R C 2.577 178.820 176.300 -0.096 0.000 1.145 451 R CA 1.109 57.175 56.100 -0.057 0.000 0.976 451 R CB -0.489 29.802 30.300 -0.014 0.000 0.866 451 R HN 0.395 nan 8.270 nan 0.000 0.449 452 G N 0.162 108.855 108.800 -0.178 0.000 2.501 452 G HA2 -0.193 3.768 3.960 0.001 0.000 0.220 452 G HA3 -0.193 3.768 3.960 0.001 0.000 0.220 452 G C 1.257 176.174 174.900 0.028 0.000 1.114 452 G CA 0.711 45.742 45.100 -0.115 0.000 0.757 452 G HN 0.253 nan 8.290 nan 0.000 0.559 453 I N -0.469 120.054 120.570 -0.079 0.000 3.570 453 I HA 0.143 4.314 4.170 0.001 0.000 0.270 453 I C 2.109 178.217 176.117 -0.015 0.000 1.162 453 I CA -0.286 61.013 61.300 -0.002 0.000 1.413 453 I CB 0.072 38.030 38.000 -0.070 0.000 1.437 453 I HN -0.085 nan 8.210 nan 0.000 0.457 454 I N 1.096 121.639 120.570 -0.045 0.000 2.194 454 I HA -0.254 3.917 4.170 0.001 0.000 0.246 454 I C 2.345 178.451 176.117 -0.019 0.000 1.093 454 I CA 1.720 63.000 61.300 -0.034 0.000 1.355 454 I CB -1.222 36.755 38.000 -0.038 0.000 1.046 454 I HN 0.149 nan 8.210 nan 0.000 0.413 455 S N 0.544 116.234 115.700 -0.016 0.000 2.522 455 S HA 0.172 4.642 4.470 0.001 0.000 0.227 455 S C 1.169 175.769 174.600 -0.002 0.000 0.986 455 S CA 0.254 58.449 58.200 -0.008 0.000 0.929 455 S CB -0.265 62.930 63.200 -0.009 0.000 0.769 455 S HN 0.476 nan 8.310 nan 0.000 0.529 456 A N 1.047 123.870 122.820 0.005 0.000 2.406 456 A HA 0.660 4.981 4.320 0.001 0.000 0.243 456 A C 1.536 179.121 177.584 0.002 0.000 1.082 456 A CA 0.251 52.294 52.037 0.009 0.000 0.786 456 A CB -0.026 18.989 19.000 0.024 0.000 1.029 456 A HN 0.325 nan 8.150 nan 0.000 0.495 457 A N 0.360 123.180 122.820 0.000 0.000 1.872 457 A HA 0.040 4.360 4.320 0.001 0.000 0.214 457 A C 0.955 178.536 177.584 -0.004 0.000 1.187 457 A CA 1.797 53.833 52.037 -0.003 0.000 0.614 457 A CB -0.226 18.772 19.000 -0.003 0.000 0.826 457 A HN 0.782 nan 8.150 nan 0.000 0.442 458 D N -1.318 119.081 120.400 -0.002 0.000 2.473 458 D HA 0.431 5.072 4.640 0.001 0.000 0.226 458 D C 0.867 177.166 176.300 -0.001 0.000 1.089 458 D CA -0.420 53.577 54.000 -0.004 0.000 0.883 458 D CB 0.720 41.516 40.800 -0.006 0.000 1.029 458 D HN 0.088 nan 8.370 nan 0.000 0.517 459 R N 1.953 122.449 120.500 -0.005 0.000 2.115 459 R HA -0.055 4.286 4.340 0.001 0.000 0.230 459 R C 1.829 178.127 176.300 -0.004 0.000 1.111 459 R CA 0.649 56.746 56.100 -0.004 0.000 0.976 459 R CB -0.187 30.101 30.300 -0.019 0.000 0.870 459 R HN 0.382 nan 8.270 nan 0.000 0.445 460 L N 1.428 122.641 121.223 -0.016 0.000 2.017 460 L HA -0.168 4.173 4.340 0.001 0.000 0.208 460 L C 2.130 178.996 176.870 -0.008 0.000 1.073 460 L CA 1.985 56.811 54.840 -0.022 0.000 0.745 460 L CB -0.744 41.297 42.059 -0.030 0.000 0.894 460 L HN 0.275 nan 8.230 nan 0.000 0.432 461 E N -0.339 119.858 120.200 -0.005 0.000 2.110 461 E HA -0.242 4.109 4.350 0.001 0.000 0.193 461 E C 1.914 178.519 176.600 0.008 0.000 0.988 461 E CA 1.309 57.707 56.400 -0.004 0.000 0.804 461 E CB -0.101 29.594 29.700 -0.008 0.000 0.745 461 E HN 0.607 nan 8.360 nan 0.000 0.458 462 A N 1.358 124.196 122.820 0.031 0.000 1.898 462 A HA 0.008 4.329 4.320 0.001 0.000 0.216 462 A C 2.435 180.124 177.584 0.174 0.000 1.181 462 A CA 1.722 53.811 52.037 0.086 0.000 0.620 462 A CB -0.674 18.393 19.000 0.112 0.000 0.819 462 A HN 0.414 nan 8.150 nan 0.000 0.442 463 A N -0.599 122.287 122.820 0.110 0.000 1.902 463 A HA -0.132 4.189 4.320 0.001 0.000 0.217 463 A C 1.964 179.602 177.584 0.091 0.000 1.181 463 A CA 1.643 53.742 52.037 0.102 0.000 0.623 463 A CB -0.403 18.602 19.000 0.008 0.000 0.818 463 A HN 0.421 nan 8.150 nan 0.000 0.443 464 E N -0.743 119.481 120.200 0.040 0.000 2.150 464 E HA -0.152 4.199 4.350 0.001 0.000 0.193 464 E C 1.968 178.580 176.600 0.021 0.000 0.985 464 E CA 0.862 57.273 56.400 0.019 0.000 0.814 464 E CB -0.310 29.388 29.700 -0.003 0.000 0.752 464 E HN 0.690 nan 8.360 nan 0.000 0.466 465 M N -0.676 118.923 119.600 -0.002 0.000 2.099 465 M HA -0.184 4.297 4.480 0.001 0.000 0.262 465 M C 1.795 178.034 176.300 -0.101 0.000 1.067 465 M CA 1.409 56.658 55.300 -0.085 0.000 1.124 465 M CB -0.157 32.333 32.600 -0.182 0.000 1.353 465 M HN 0.080 nan 8.290 nan 0.000 0.410 466 Y N -0.354 119.954 120.300 0.014 0.000 2.352 466 Y HA -0.153 4.397 4.550 0.001 0.000 0.292 466 Y C 2.572 178.507 175.900 0.057 0.000 1.136 466 Y CA 1.441 59.558 58.100 0.029 0.000 1.227 466 Y CB -0.521 37.945 38.460 0.010 0.000 0.991 466 Y HN 0.259 nan 8.280 nan 0.000 0.545 467 R N 0.819 121.428 120.500 0.182 0.000 2.066 467 R HA -0.156 4.185 4.340 0.001 0.000 0.232 467 R C 1.938 178.348 176.300 0.182 0.000 1.131 467 R CA 1.674 57.861 56.100 0.145 0.000 0.955 467 R CB -0.059 30.276 30.300 0.058 0.000 0.851 467 R HN 0.242 nan 8.270 nan 0.000 0.432 468 K N -0.086 120.394 120.400 0.133 0.000 2.097 468 K HA -0.054 4.266 4.320 0.001 0.000 0.205 468 K C 2.103 178.816 176.600 0.188 0.000 1.050 468 K CA 1.161 57.545 56.287 0.162 0.000 0.938 468 K CB -0.091 32.463 32.500 0.089 0.000 0.718 468 K HN 0.203 nan 8.250 nan 0.000 0.442 469 A N 1.786 124.685 122.820 0.132 0.000 1.877 469 A HA -0.123 4.198 4.320 0.001 0.000 0.216 469 A C 2.411 180.102 177.584 0.178 0.000 1.186 469 A CA 1.948 54.054 52.037 0.115 0.000 0.620 469 A CB -0.702 18.330 19.000 0.054 0.000 0.822 469 A HN 0.325 nan 8.150 nan 0.000 0.443 470 A N -1.948 121.012 122.820 0.233 0.000 1.968 470 A HA -0.096 4.225 4.320 0.001 0.000 0.217 470 A C 2.099 179.896 177.584 0.355 0.000 1.169 470 A CA 1.097 53.293 52.037 0.265 0.000 0.638 470 A CB -0.747 18.410 19.000 0.261 0.000 0.812 470 A HN 0.833 nan 8.150 nan 0.000 0.446 471 W N 0.935 122.352 121.300 0.195 0.000 2.381 471 W HA -0.109 4.552 4.660 0.001 0.000 0.301 471 W C 1.606 178.290 176.519 0.274 0.000 1.205 471 W CA 1.630 59.142 57.345 0.279 0.000 1.285 471 W CB 0.026 29.615 29.460 0.215 0.000 1.133 471 W HN 0.368 nan 8.180 nan 0.000 0.521 472 E N 0.432 120.798 120.200 0.276 0.000 2.150 472 E HA -0.145 4.206 4.350 0.001 0.000 0.193 472 E C 2.211 178.824 176.600 0.022 0.000 0.985 472 E CA 1.266 57.729 56.400 0.105 0.000 0.814 472 E CB -0.666 29.107 29.700 0.122 0.000 0.752 472 E HN 0.294 nan 8.360 nan 0.000 0.466 473 A N 0.669 123.537 122.820 0.080 0.000 1.930 473 A HA -0.192 4.129 4.320 0.001 0.000 0.217 473 A C 2.101 179.695 177.584 0.016 0.000 1.175 473 A CA 1.351 53.420 52.037 0.054 0.000 0.627 473 A CB -0.657 18.404 19.000 0.101 0.000 0.815 473 A HN 0.369 nan 8.150 nan 0.000 0.443 474 Y N 0.530 120.759 120.300 -0.119 0.000 2.184 474 Y HA -0.062 4.488 4.550 0.001 0.000 0.290 474 Y C 1.791 177.480 175.900 -0.352 0.000 1.129 474 Y CA 1.556 59.508 58.100 -0.246 0.000 1.144 474 Y CB -0.511 37.755 38.460 -0.324 0.000 0.995 474 Y HN 0.159 nan 8.280 nan 0.000 0.513 475 L N -0.266 120.493 121.223 -0.772 0.000 2.187 475 L HA -0.234 4.107 4.340 0.001 0.000 0.213 475 L C 2.452 179.051 176.870 -0.453 0.000 1.100 475 L CA 1.442 55.822 54.840 -0.766 0.000 0.765 475 L CB -0.668 41.127 42.059 -0.439 0.000 0.904 475 L HN 0.240 nan 8.230 nan 0.000 0.437 476 S N 0.047 115.571 115.700 -0.293 0.000 2.357 476 S HA -0.137 4.333 4.470 0.001 0.000 0.221 476 S C 1.911 176.399 174.600 -0.186 0.000 1.031 476 S CA 1.290 59.380 58.200 -0.184 0.000 0.982 476 S CB -0.126 63.011 63.200 -0.104 0.000 0.853 476 S HN 0.526 nan 8.310 nan 0.000 0.458 477 R N 0.644 121.024 120.500 -0.200 0.000 2.193 477 R HA 0.180 4.521 4.340 0.001 0.000 0.213 477 R C 1.885 178.058 176.300 -0.212 0.000 1.055 477 R CA 0.463 56.466 56.100 -0.162 0.000 0.995 477 R CB -0.528 29.706 30.300 -0.110 0.000 0.893 477 R HN 0.207 nan 8.270 nan 0.000 0.459 478 L N 1.009 122.019 121.223 -0.354 0.000 2.131 478 L HA 0.057 4.398 4.340 0.001 0.000 0.210 478 L C 0.948 177.670 176.870 -0.247 0.000 1.092 478 L CA 2.136 56.748 54.840 -0.379 0.000 0.759 478 L CB -0.582 41.079 42.059 -0.664 0.000 0.903 478 L HN 0.599 nan 8.230 nan 0.000 0.435 479 G N 0.000 108.667 108.800 -0.222 0.000 5.446 479 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 479 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 479 G CA 0.000 45.010 45.100 -0.149 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925