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_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 0.000 177.581 177.584 -0.004 0.000 1.274 222 A CA 0.000 52.040 52.037 0.005 0.000 0.836 222 A CB 0.000 19.010 19.000 0.017 0.000 0.831 223 M N 0.732 120.327 119.600 -0.008 0.000 2.471 223 M HA 0.451 4.936 4.480 0.009 0.000 0.309 223 M C -0.356 175.930 176.300 -0.023 0.000 1.186 223 M CA -0.555 54.733 55.300 -0.020 0.000 1.008 223 M CB 1.062 33.649 32.600 -0.023 0.000 1.551 223 M HN 0.689 nan 8.290 nan 0.000 0.477 224 E N 2.700 122.873 120.200 -0.044 0.000 2.180 224 E HA 0.303 4.659 4.350 0.009 0.000 0.283 224 E C -1.098 175.464 176.600 -0.064 0.000 1.061 224 E CA 0.014 56.378 56.400 -0.059 0.000 0.861 224 E CB 0.206 29.844 29.700 -0.103 0.000 1.056 224 E HN 0.492 nan 8.360 nan 0.000 0.407 225 L N 1.783 122.986 121.223 -0.034 0.000 2.379 225 L HA 0.264 4.609 4.340 0.009 0.000 0.269 225 L C 0.966 177.809 176.870 -0.044 0.000 1.084 225 L CA -0.611 54.216 54.840 -0.023 0.000 0.802 225 L CB 1.095 43.165 42.059 0.018 0.000 1.175 225 L HN 0.441 nan 8.230 nan 0.000 0.448 226 S N 0.676 116.358 115.700 -0.030 0.000 2.632 226 S HA 0.268 4.743 4.470 0.009 0.000 0.267 226 S C 1.010 175.650 174.600 0.067 0.000 1.276 226 S CA -0.437 57.757 58.200 -0.012 0.000 0.998 226 S CB 0.437 63.661 63.200 0.040 0.000 0.953 226 S HN 0.466 nan 8.310 nan 0.000 0.547 227 F N 1.108 121.186 119.950 0.214 0.000 2.126 227 F HA 0.006 4.537 4.527 0.008 0.000 0.299 227 F C 2.787 178.653 175.800 0.109 0.000 1.096 227 F CA 1.009 59.067 58.000 0.098 0.000 1.255 227 F CB -0.919 38.094 39.000 0.022 0.000 0.997 227 F HN 0.818 nan 8.300 nan 0.000 0.479 228 G N -0.143 108.838 108.800 0.302 0.000 2.446 228 G HA2 -0.254 3.711 3.960 0.009 0.000 0.217 228 G HA3 -0.254 3.711 3.960 0.009 0.000 0.217 228 G C 1.836 176.818 174.900 0.138 0.000 1.168 228 G CA 0.874 46.094 45.100 0.200 0.000 0.771 228 G HN 0.447 nan 8.290 nan 0.000 0.551 229 A N 0.742 123.631 122.820 0.115 0.000 1.933 229 A HA -0.019 4.306 4.320 0.009 0.000 0.218 229 A C 2.470 180.103 177.584 0.081 0.000 1.175 229 A CA 1.712 53.796 52.037 0.079 0.000 0.628 229 A CB -0.340 18.693 19.000 0.055 0.000 0.814 229 A HN 0.388 nan 8.150 nan 0.000 0.444 230 R N -0.566 120.000 120.500 0.110 0.000 2.090 230 R HA 0.075 4.420 4.340 0.009 0.000 0.228 230 R C 2.454 178.809 176.300 0.093 0.000 1.110 230 R CA 0.944 57.106 56.100 0.104 0.000 0.973 230 R CB -0.468 29.920 30.300 0.147 0.000 0.869 230 R HN 0.478 nan 8.270 nan 0.000 0.440 231 A N 1.596 124.484 122.820 0.112 0.000 1.948 231 A HA -0.202 4.123 4.320 0.009 0.000 0.220 231 A C 1.694 179.314 177.584 0.059 0.000 1.177 231 A CA 1.532 53.620 52.037 0.086 0.000 0.636 231 A CB -0.239 18.819 19.000 0.097 0.000 0.815 231 A HN 0.181 nan 8.150 nan 0.000 0.449 232 E N -0.435 119.799 120.200 0.057 0.000 2.481 232 E HA 0.135 4.490 4.350 0.009 0.000 0.195 232 E C 0.519 177.134 176.600 0.026 0.000 1.047 232 E CA -0.174 56.250 56.400 0.040 0.000 0.867 232 E CB -0.206 29.519 29.700 0.041 0.000 0.858 232 E HN 0.609 nan 8.360 nan 0.000 0.513 233 L N 1.806 123.044 121.223 0.025 0.000 2.473 233 L HA -0.043 4.302 4.340 0.009 0.000 0.265 233 L C -0.791 176.077 176.870 -0.004 0.000 1.243 233 L CA -0.766 54.080 54.840 0.009 0.000 0.822 233 L CB -0.036 42.026 42.059 0.005 0.000 1.101 233 L HN -0.034 nan 8.230 nan 0.000 0.507 234 P HA -0.015 nan 4.420 nan 0.000 0.216 234 P C 0.854 178.134 177.300 -0.033 0.000 1.154 234 P CA 1.052 64.140 63.100 -0.020 0.000 0.857 234 P CB 0.151 31.839 31.700 -0.020 0.000 0.787 235 R N -0.640 119.833 120.500 -0.045 0.000 2.325 235 R HA 0.225 4.570 4.340 0.009 0.000 0.214 235 R C 0.639 176.901 176.300 -0.064 0.000 0.961 235 R CA -0.339 55.724 56.100 -0.062 0.000 1.086 235 R CB -0.672 29.576 30.300 -0.086 0.000 1.037 235 R HN 0.241 nan 8.270 nan 0.000 0.493 236 I N 0.970 121.514 120.570 -0.044 0.000 2.474 236 I HA -0.019 4.156 4.170 0.009 0.000 0.287 236 I C 0.577 176.690 176.117 -0.007 0.000 1.048 236 I CA -0.410 60.878 61.300 -0.020 0.000 1.383 236 I CB 0.476 38.477 38.000 0.001 0.000 1.412 236 I HN 0.107 nan 8.210 nan 0.000 0.531 237 H N 9.341 128.376 119.070 -0.057 0.000 2.848 237 H HA 0.128 4.689 4.556 0.009 0.000 0.341 237 H C -1.788 173.512 175.328 -0.048 0.000 1.060 237 H CA -1.286 54.726 56.048 -0.060 0.000 1.444 237 H CB 1.365 31.089 29.762 -0.062 0.000 1.446 237 H HN 0.454 nan 8.280 nan 0.000 0.583 238 P HA -0.188 nan 4.420 nan 0.000 0.217 238 P C 1.606 178.977 177.300 0.118 0.000 1.148 238 P CA 0.727 63.809 63.100 -0.030 0.000 0.828 238 P CB 0.287 31.922 31.700 -0.109 0.000 0.783 239 V N 0.225 120.319 119.914 0.300 0.000 2.379 239 V HA -0.144 3.981 4.120 0.009 0.000 0.245 239 V C 2.492 178.638 176.094 0.088 0.000 1.044 239 V CA 2.142 64.555 62.300 0.188 0.000 1.036 239 V CB -1.259 30.657 31.823 0.154 0.000 0.664 239 V HN 0.074 nan 8.190 nan 0.000 0.453 240 A N -1.228 121.644 122.820 0.087 0.000 1.930 240 A HA -0.190 4.135 4.320 0.009 0.000 0.217 240 A C 2.523 180.131 177.584 0.040 0.000 1.175 240 A CA 2.179 54.233 52.037 0.028 0.000 0.627 240 A CB -0.856 18.161 19.000 0.028 0.000 0.815 240 A HN 0.544 nan 8.150 nan 0.000 0.443 241 S N -0.520 115.214 115.700 0.058 0.000 2.355 241 S HA -0.191 4.284 4.470 0.009 0.000 0.222 241 S C 2.136 176.765 174.600 0.048 0.000 1.031 241 S CA 1.858 60.088 58.200 0.050 0.000 0.993 241 S CB -0.312 62.913 63.200 0.041 0.000 0.859 241 S HN 0.630 nan 8.310 nan 0.000 0.453 242 K N 0.233 120.664 120.400 0.052 0.000 2.044 242 K HA -0.162 4.163 4.320 0.009 0.000 0.210 242 K C 2.158 178.778 176.600 0.034 0.000 1.049 242 K CA 1.726 58.041 56.287 0.046 0.000 0.927 242 K CB -0.436 32.097 32.500 0.056 0.000 0.713 242 K HN 0.355 nan 8.250 nan 0.000 0.443 243 L N 1.551 122.788 121.223 0.023 0.000 1.989 243 L HA -0.155 4.190 4.340 0.009 0.000 0.211 243 L C 2.038 178.892 176.870 -0.027 0.000 1.071 243 L CA 1.622 56.459 54.840 -0.005 0.000 0.749 243 L CB -0.482 41.558 42.059 -0.032 0.000 0.890 243 L HN 0.264 nan 8.230 nan 0.000 0.431 244 L N -0.987 120.230 121.223 -0.010 0.000 2.083 244 L HA -0.188 4.157 4.340 0.009 0.000 0.209 244 L C 2.782 179.693 176.870 0.070 0.000 1.083 244 L CA 1.198 56.043 54.840 0.009 0.000 0.752 244 L CB -0.480 41.630 42.059 0.085 0.000 0.899 244 L HN 0.240 nan 8.230 nan 0.000 0.433 245 R N 0.117 120.658 120.500 0.067 0.000 2.073 245 R HA -0.185 4.160 4.340 0.009 0.000 0.234 245 R C 2.303 178.641 176.300 0.063 0.000 1.134 245 R CA 1.813 57.959 56.100 0.077 0.000 0.952 245 R CB -0.539 29.797 30.300 0.060 0.000 0.850 245 R HN 0.308 nan 8.270 nan 0.000 0.433 246 L N -1.512 119.733 121.223 0.036 0.000 2.141 246 L HA -0.051 4.294 4.340 0.009 0.000 0.209 246 L C 2.148 179.019 176.870 0.001 0.000 1.094 246 L CA 1.624 56.478 54.840 0.023 0.000 0.763 246 L CB -0.657 41.419 42.059 0.028 0.000 0.908 246 L HN 0.040 nan 8.230 nan 0.000 0.437 247 M N -0.453 119.138 119.600 -0.014 0.000 2.065 247 M HA -0.231 4.255 4.480 0.009 0.000 0.259 247 M C 2.520 178.865 176.300 0.075 0.000 1.069 247 M CA 2.123 57.398 55.300 -0.040 0.000 1.110 247 M CB -0.420 32.056 32.600 -0.206 0.000 1.328 247 M HN 0.387 nan 8.290 nan 0.000 0.405 248 Q N 0.786 120.718 119.800 0.220 0.000 2.020 248 Q HA -0.195 4.150 4.340 0.009 0.000 0.202 248 Q C 1.894 177.979 176.000 0.142 0.000 0.982 248 Q CA 1.965 57.973 55.803 0.341 0.000 0.838 248 Q CB -0.223 28.699 28.738 0.306 0.000 0.899 248 Q HN 0.382 nan 8.270 nan 0.000 0.423 249 K N -0.104 120.338 120.400 0.070 0.000 2.032 249 K HA -0.177 4.148 4.320 0.009 0.000 0.209 249 K C 1.385 177.956 176.600 -0.049 0.000 1.048 249 K CA 1.691 57.992 56.287 0.024 0.000 0.927 249 K CB -0.022 32.493 32.500 0.025 0.000 0.712 249 K HN 0.066 nan 8.250 nan 0.000 0.441 250 K N 0.513 120.849 120.400 -0.107 0.000 2.404 250 K HA 0.039 4.364 4.320 0.009 0.000 0.194 250 K C -0.675 175.701 176.600 -0.374 0.000 1.023 250 K CA 0.224 56.410 56.287 -0.168 0.000 1.094 250 K CB 0.458 32.894 32.500 -0.105 0.000 0.841 250 K HN 0.214 nan 8.250 nan 0.000 0.523 251 E N 1.229 121.038 120.200 -0.651 0.000 2.210 251 E HA -0.214 4.141 4.350 0.009 0.000 0.201 251 E C -0.647 175.184 176.600 -1.281 0.000 1.339 251 E CA 0.526 55.934 56.400 -1.654 0.000 0.699 251 E CB -1.363 27.551 29.700 -1.310 0.000 1.126 251 E HN 0.136 nan 8.360 nan 0.000 0.355 252 T N 0.827 114.942 114.554 -0.730 0.000 3.071 252 T HA 0.374 4.729 4.350 0.009 0.000 0.311 252 T C -0.539 174.186 174.700 0.041 0.000 1.042 252 T CA -0.698 61.288 62.100 -0.190 0.000 1.028 252 T CB 0.751 69.541 68.868 -0.129 0.000 1.068 252 T HN 0.281 nan 8.240 nan 0.000 0.451 253 N N 4.690 123.524 118.700 0.223 0.000 2.401 253 N HA 0.190 4.935 4.740 0.009 0.000 0.264 253 N C -0.516 175.039 175.510 0.075 0.000 1.238 253 N CA -0.510 52.587 53.050 0.078 0.000 0.889 253 N CB 0.232 38.773 38.487 0.089 0.000 1.196 253 N HN 0.406 nan 8.380 nan 0.000 0.511 254 L N 0.739 121.997 121.223 0.059 0.000 2.264 254 L HA 0.450 4.795 4.340 0.009 0.000 0.289 254 L C -0.700 176.165 176.870 -0.010 0.000 1.044 254 L CA -0.877 53.987 54.840 0.040 0.000 0.807 254 L CB 1.104 43.190 42.059 0.046 0.000 1.192 254 L HN 0.277 nan 8.230 nan 0.000 0.425 255 C N 6.858 126.153 119.300 -0.009 0.000 2.255 255 C HA 0.522 4.987 4.460 0.009 0.000 0.326 255 C C -0.013 174.938 174.990 -0.064 0.000 1.258 255 C CA -1.079 57.926 59.018 -0.022 0.000 1.676 255 C CB -0.308 27.455 27.740 0.037 0.000 2.314 255 C HN 0.860 nan 8.230 nan 0.000 0.509 256 L N 6.196 127.349 121.223 -0.116 0.000 2.361 256 L HA 0.336 4.682 4.340 0.009 0.000 0.278 256 L C 0.537 177.328 176.870 -0.131 0.000 1.113 256 L CA 0.950 55.703 54.840 -0.143 0.000 0.849 256 L CB 1.122 43.069 42.059 -0.186 0.000 1.155 256 L HN 0.755 nan 8.230 nan 0.000 0.452 257 S N 4.683 120.309 115.700 -0.124 0.000 2.409 257 S HA 0.572 5.047 4.470 0.009 0.000 0.308 257 S C 0.418 174.951 174.600 -0.111 0.000 1.080 257 S CA -0.391 57.732 58.200 -0.128 0.000 1.081 257 S CB -0.009 63.132 63.200 -0.099 0.000 1.009 257 S HN 0.875 nan 8.310 nan 0.000 0.502 258 A N 4.617 127.365 122.820 -0.120 0.000 3.091 258 A HA 0.257 4.583 4.320 0.009 0.000 0.264 258 A C -0.090 177.460 177.584 -0.057 0.000 1.673 258 A CA -0.506 51.477 52.037 -0.091 0.000 1.362 258 A CB -0.289 18.653 19.000 -0.097 0.000 1.137 258 A HN 0.732 nan 8.150 nan 0.000 0.617 259 D N 1.873 122.255 120.400 -0.031 0.000 2.558 259 D HA 0.300 4.945 4.640 0.009 0.000 0.221 259 D C 0.156 176.457 176.300 0.001 0.000 1.143 259 D CA 0.437 54.446 54.000 0.015 0.000 1.010 259 D CB 0.547 41.376 40.800 0.047 0.000 1.068 259 D HN 0.371 nan 8.370 nan 0.000 0.511 260 V N -1.379 118.532 119.914 -0.005 0.000 3.001 260 V HA 0.584 4.709 4.120 0.009 0.000 0.314 260 V C 0.910 177.005 176.094 0.001 0.000 1.099 260 V CA -0.875 61.421 62.300 -0.007 0.000 0.989 260 V CB 1.986 33.799 31.823 -0.016 0.000 1.040 260 V HN 0.159 nan 8.190 nan 0.000 0.434 261 S N 1.897 117.599 115.700 0.004 0.000 2.524 261 S HA 0.431 4.907 4.470 0.009 0.000 0.215 261 S C 0.260 174.871 174.600 0.017 0.000 0.986 261 S CA -0.156 58.051 58.200 0.012 0.000 0.911 261 S CB -0.373 62.834 63.200 0.012 0.000 0.805 261 S HN 0.627 nan 8.310 nan 0.000 0.501 262 L N 1.410 122.638 121.223 0.007 0.000 2.322 262 L HA 0.633 4.978 4.340 0.009 0.000 0.281 262 L C 1.351 178.219 176.870 -0.003 0.000 1.014 262 L CA -0.577 54.266 54.840 0.005 0.000 0.815 262 L CB 1.608 43.667 42.059 0.001 0.000 1.247 262 L HN 0.180 nan 8.230 nan 0.000 0.421 263 A N 2.732 125.548 122.820 -0.006 0.000 1.908 263 A HA -0.214 4.111 4.320 0.009 0.000 0.218 263 A C 2.226 179.794 177.584 -0.026 0.000 1.181 263 A CA 1.646 53.668 52.037 -0.025 0.000 0.627 263 A CB -0.329 18.644 19.000 -0.044 0.000 0.818 263 A HN 0.834 nan 8.150 nan 0.000 0.445 264 R N 0.067 120.555 120.500 -0.019 0.000 2.091 264 R HA -0.155 4.190 4.340 0.009 0.000 0.238 264 R C 2.089 178.381 176.300 -0.013 0.000 1.136 264 R CA 2.095 58.186 56.100 -0.016 0.000 0.959 264 R CB -0.493 29.800 30.300 -0.012 0.000 0.856 264 R HN 0.760 nan 8.270 nan 0.000 0.437 265 E N -0.656 119.536 120.200 -0.013 0.000 2.046 265 E HA -0.173 4.182 4.350 0.009 0.000 0.190 265 E C 1.808 178.396 176.600 -0.020 0.000 0.982 265 E CA 1.080 57.471 56.400 -0.015 0.000 0.800 265 E CB -0.212 29.480 29.700 -0.014 0.000 0.756 265 E HN 0.220 nan 8.360 nan 0.000 0.449 266 L N 1.155 122.365 121.223 -0.023 0.000 2.021 266 L HA -0.233 4.112 4.340 0.009 0.000 0.215 266 L C 2.138 178.997 176.870 -0.018 0.000 1.074 266 L CA 1.792 56.615 54.840 -0.029 0.000 0.760 266 L CB -0.548 41.491 42.059 -0.033 0.000 0.889 266 L HN 0.260 nan 8.230 nan 0.000 0.433 267 L N -1.332 119.885 121.223 -0.011 0.000 2.056 267 L HA -0.201 4.145 4.340 0.009 0.000 0.207 267 L C 2.642 179.524 176.870 0.020 0.000 1.078 267 L CA 1.290 56.136 54.840 0.010 0.000 0.749 267 L CB -0.516 41.541 42.059 -0.002 0.000 0.901 267 L HN 0.400 nan 8.230 nan 0.000 0.433 268 Q N -0.178 119.624 119.800 0.004 0.000 2.119 268 Q HA -0.168 4.177 4.340 0.009 0.000 0.201 268 Q C 2.351 178.345 176.000 -0.011 0.000 0.972 268 Q CA 1.186 56.991 55.803 0.003 0.000 0.847 268 Q CB -0.054 28.682 28.738 -0.004 0.000 0.903 268 Q HN 0.511 nan 8.270 nan 0.000 0.433 269 L N -0.085 121.123 121.223 -0.026 0.000 2.056 269 L HA -0.146 4.199 4.340 0.009 0.000 0.207 269 L C 2.492 179.318 176.870 -0.074 0.000 1.078 269 L CA 0.908 55.715 54.840 -0.054 0.000 0.749 269 L CB -0.536 41.484 42.059 -0.066 0.000 0.901 269 L HN 0.203 nan 8.230 nan 0.000 0.433 270 A N -0.247 122.549 122.820 -0.040 0.000 1.933 270 A HA -0.280 4.045 4.320 0.009 0.000 0.218 270 A C 1.969 179.599 177.584 0.076 0.000 1.175 270 A CA 2.197 54.225 52.037 -0.014 0.000 0.628 270 A CB -0.543 18.539 19.000 0.136 0.000 0.814 270 A HN 0.435 nan 8.150 nan 0.000 0.444 271 D N -0.471 119.984 120.400 0.092 0.000 2.091 271 D HA 0.054 4.699 4.640 0.009 0.000 0.199 271 D C 2.111 178.359 176.300 -0.087 0.000 0.980 271 D CA 1.586 55.665 54.000 0.132 0.000 0.831 271 D CB -0.283 40.610 40.800 0.154 0.000 0.987 271 D HN 0.281 nan 8.370 nan 0.000 0.460 272 A N -0.235 122.545 122.820 -0.067 0.000 1.902 272 A HA -0.062 4.263 4.320 0.009 0.000 0.217 272 A C 1.998 179.493 177.584 -0.148 0.000 1.181 272 A CA 1.105 53.087 52.037 -0.091 0.000 0.623 272 A CB -0.506 18.462 19.000 -0.053 0.000 0.818 272 A HN 0.326 nan 8.150 nan 0.000 0.443 273 L N -0.589 120.537 121.223 -0.161 0.000 2.585 273 L HA 0.218 4.563 4.340 0.009 0.000 0.226 273 L C 2.429 179.164 176.870 -0.224 0.000 1.113 273 L CA 0.865 55.603 54.840 -0.170 0.000 0.876 273 L CB -0.602 41.364 42.059 -0.155 0.000 1.072 273 L HN 0.354 nan 8.230 nan 0.000 0.468 274 G N 1.190 109.818 108.800 -0.288 0.000 2.513 274 G HA2 -0.236 3.729 3.960 0.009 0.000 0.219 274 G HA3 -0.236 3.729 3.960 0.009 0.000 0.219 274 G C -0.623 174.248 174.900 -0.049 0.000 1.160 274 G CA 0.837 45.841 45.100 -0.159 0.000 0.767 274 G HN 0.306 nan 8.290 nan 0.000 0.571 275 P HA 0.024 nan 4.420 nan 0.000 0.222 275 P C 1.813 179.088 177.300 -0.043 0.000 1.147 275 P CA 1.246 64.323 63.100 -0.039 0.000 0.790 275 P CB 0.088 31.753 31.700 -0.059 0.000 0.780 276 S N -0.707 114.948 115.700 -0.076 0.000 2.558 276 S HA 0.127 4.602 4.470 0.009 0.000 0.217 276 S C 1.066 175.626 174.600 -0.066 0.000 0.975 276 S CA -0.044 58.114 58.200 -0.069 0.000 0.912 276 S CB -0.563 62.599 63.200 -0.064 0.000 0.776 276 S HN 0.205 nan 8.310 nan 0.000 0.526 277 I N -1.514 119.012 120.570 -0.074 0.000 2.646 277 I HA 0.458 4.634 4.170 0.009 0.000 0.299 277 I C 1.006 177.118 176.117 -0.009 0.000 1.036 277 I CA -1.226 60.025 61.300 -0.083 0.000 1.074 277 I CB 1.650 39.527 38.000 -0.204 0.000 1.258 277 I HN 0.108 nan 8.210 nan 0.000 0.430 278 C N 3.027 122.323 119.300 -0.006 0.000 2.634 278 C HA 0.497 4.962 4.460 0.009 0.000 0.268 278 C C 0.509 175.566 174.990 0.112 0.000 1.322 278 C CA -0.241 58.802 59.018 0.041 0.000 1.737 278 C CB -0.603 27.118 27.740 -0.033 0.000 1.976 278 C HN 0.872 nan 8.230 nan 0.000 0.547 279 M N 0.572 120.204 119.600 0.054 0.000 2.426 279 M HA 0.515 5.001 4.480 0.009 0.000 0.289 279 M C -2.419 173.844 176.300 -0.062 0.000 1.168 279 M CA -0.567 54.788 55.300 0.092 0.000 0.933 279 M CB 1.872 34.525 32.600 0.089 0.000 1.750 279 M HN 0.244 nan 8.290 nan 0.000 0.494 280 L N 4.395 125.600 121.223 -0.029 0.000 2.305 280 L HA 0.591 4.936 4.340 0.009 0.000 0.284 280 L C -1.046 175.832 176.870 0.014 0.000 1.013 280 L CA -0.282 54.482 54.840 -0.126 0.000 0.819 280 L CB 1.293 43.195 42.059 -0.261 0.000 1.227 280 L HN 0.734 nan 8.230 nan 0.000 0.417 281 K N 3.324 123.680 120.400 -0.072 0.000 2.185 281 K HA 0.535 4.860 4.320 0.009 0.000 0.269 281 K C -0.690 175.750 176.600 -0.266 0.000 0.987 281 K CA -0.438 55.722 56.287 -0.211 0.000 0.865 281 K CB 1.122 33.430 32.500 -0.321 0.000 1.090 281 K HN 0.712 nan 8.250 nan 0.000 0.450 282 T N 0.202 114.582 114.554 -0.291 0.000 2.940 282 T HA 0.359 4.714 4.350 0.009 0.000 0.288 282 T C -0.442 174.029 174.700 -0.380 0.000 1.033 282 T CA -0.867 61.103 62.100 -0.217 0.000 1.033 282 T CB 1.233 70.088 68.868 -0.023 0.000 1.079 282 T HN 0.523 nan 8.240 nan 0.000 0.496 283 H N 2.149 121.133 119.070 -0.144 0.000 2.541 283 H HA 0.302 4.863 4.556 0.008 0.000 0.246 283 H C 1.312 176.525 175.328 -0.191 0.000 1.341 283 H CA -0.520 55.425 56.048 -0.171 0.000 1.469 283 H CB 1.103 30.777 29.762 -0.146 0.000 1.472 283 H HN 0.615 nan 8.280 nan 0.000 0.503 284 V N -0.364 119.449 119.914 -0.168 0.000 2.913 284 V HA -0.146 3.979 4.120 0.009 0.000 0.260 284 V C 1.646 177.423 176.094 -0.528 0.000 1.098 284 V CA 1.641 63.730 62.300 -0.351 0.000 1.121 284 V CB -0.131 31.404 31.823 -0.479 0.000 0.714 284 V HN 0.488 nan 8.190 nan 0.000 0.487 285 D N 0.314 120.444 120.400 -0.450 0.000 2.363 285 D HA -0.054 4.591 4.640 0.009 0.000 0.226 285 D C 1.565 177.863 176.300 -0.002 0.000 1.020 285 D CA 0.653 54.577 54.000 -0.128 0.000 0.892 285 D CB -0.170 40.643 40.800 0.021 0.000 0.900 285 D HN 0.561 nan 8.370 nan 0.000 0.531 286 I N -0.400 120.151 120.570 -0.032 0.000 3.968 286 I HA 0.059 4.234 4.170 0.009 0.000 0.328 286 I C 0.349 176.482 176.117 0.027 0.000 1.290 286 I CA -0.375 60.923 61.300 -0.003 0.000 1.163 286 I CB 0.507 38.493 38.000 -0.022 0.000 1.024 286 I HN -0.083 nan 8.210 nan 0.000 0.413 287 L N 1.923 123.171 121.223 0.042 0.000 2.385 287 L HA 0.173 4.518 4.340 0.009 0.000 0.281 287 L C 1.178 178.120 176.870 0.120 0.000 1.106 287 L CA 0.465 55.352 54.840 0.079 0.000 0.856 287 L CB 0.031 42.160 42.059 0.116 0.000 1.186 287 L HN 0.065 nan 8.230 nan 0.000 0.453 288 N N 2.048 120.798 118.700 0.082 0.000 2.289 288 N HA -0.130 4.616 4.740 0.009 0.000 0.184 288 N C 0.153 175.725 175.510 0.103 0.000 1.016 288 N CA 1.309 54.409 53.050 0.083 0.000 0.872 288 N CB -0.060 38.457 38.487 0.050 0.000 0.973 288 N HN 0.729 nan 8.380 nan 0.000 0.433 289 D N -1.026 119.434 120.400 0.100 0.000 2.788 289 D HA 0.009 4.654 4.640 0.009 0.000 0.289 289 D C -0.190 176.167 176.300 0.094 0.000 1.340 289 D CA -0.773 53.276 54.000 0.082 0.000 0.831 289 D CB -1.240 39.578 40.800 0.030 0.000 1.103 289 D HN 0.018 nan 8.370 nan 0.000 0.476 290 F N 2.762 122.739 119.950 0.044 0.000 2.629 290 F HA 0.291 4.823 4.527 0.009 0.000 0.377 290 F C 0.376 176.207 175.800 0.052 0.000 1.101 290 F CA 0.537 58.568 58.000 0.051 0.000 1.301 290 F CB 0.648 39.749 39.000 0.167 0.000 1.062 290 F HN 0.118 nan 8.300 nan 0.000 0.583 291 T N 3.541 117.482 114.554 -1.021 0.000 2.816 291 T HA 0.368 4.723 4.350 0.009 0.000 0.299 291 T C 0.516 174.486 174.700 -1.218 0.000 1.230 291 T CA -0.960 60.584 62.100 -0.926 0.000 1.007 291 T CB 1.090 69.752 68.868 -0.343 0.000 1.289 291 T HN 0.633 nan 8.240 nan 0.000 0.508 292 L N 0.474 121.329 121.223 -0.612 0.000 2.275 292 L HA 0.023 4.368 4.340 0.009 0.000 0.215 292 L C 1.917 178.637 176.870 -0.250 0.000 1.119 292 L CA 1.030 55.683 54.840 -0.312 0.000 0.790 292 L CB -0.462 41.601 42.059 0.006 0.000 0.919 292 L HN 0.690 nan 8.230 nan 0.000 0.443 293 D N -0.275 119.984 120.400 -0.234 0.000 2.144 293 D HA -0.136 4.509 4.640 0.009 0.000 0.200 293 D C 2.353 178.537 176.300 -0.193 0.000 0.978 293 D CA 0.996 54.897 54.000 -0.165 0.000 0.833 293 D CB -0.104 40.620 40.800 -0.127 0.000 0.961 293 D HN 0.080 nan 8.370 nan 0.000 0.470 294 V N 1.262 121.008 119.914 -0.279 0.000 2.332 294 V HA -0.264 3.861 4.120 0.009 0.000 0.248 294 V C 2.366 178.301 176.094 -0.264 0.000 1.055 294 V CA 1.293 63.440 62.300 -0.256 0.000 1.038 294 V CB -0.352 31.291 31.823 -0.300 0.000 0.651 294 V HN 0.208 nan 8.190 nan 0.000 0.450 295 M N -0.228 119.144 119.600 -0.380 0.000 2.229 295 M HA -0.122 4.363 4.480 0.009 0.000 0.264 295 M C 2.084 178.281 176.300 -0.171 0.000 1.063 295 M CA 1.500 56.561 55.300 -0.399 0.000 1.114 295 M CB -1.338 30.816 32.600 -0.743 0.000 1.387 295 M HN 0.387 nan 8.290 nan 0.000 0.420 296 K N 0.641 120.968 120.400 -0.121 0.000 2.026 296 K HA -0.236 4.089 4.320 0.009 0.000 0.208 296 K C 2.011 178.582 176.600 -0.048 0.000 1.048 296 K CA 1.810 58.067 56.287 -0.050 0.000 0.929 296 K CB -0.021 32.450 32.500 -0.048 0.000 0.713 296 K HN 0.079 nan 8.250 nan 0.000 0.439 297 E N 0.949 121.108 120.200 -0.067 0.000 2.110 297 E HA -0.173 4.182 4.350 0.009 0.000 0.193 297 E C 1.875 178.461 176.600 -0.024 0.000 0.988 297 E CA 0.865 57.238 56.400 -0.046 0.000 0.804 297 E CB -0.305 29.365 29.700 -0.049 0.000 0.745 297 E HN 0.322 nan 8.360 nan 0.000 0.458 298 L N 0.230 121.434 121.223 -0.031 0.000 2.046 298 L HA -0.051 4.295 4.340 0.009 0.000 0.208 298 L C 2.173 179.063 176.870 0.033 0.000 1.077 298 L CA 1.497 56.353 54.840 0.027 0.000 0.747 298 L CB -0.419 41.637 42.059 -0.004 0.000 0.896 298 L HN 0.236 nan 8.230 nan 0.000 0.432 299 I N -1.166 119.410 120.570 0.010 0.000 2.208 299 I HA -0.335 3.841 4.170 0.009 0.000 0.245 299 I C 2.198 178.275 176.117 -0.067 0.000 1.097 299 I CA 1.744 63.044 61.300 0.000 0.000 1.363 299 I CB -0.651 37.374 38.000 0.042 0.000 1.051 299 I HN 0.266 nan 8.210 nan 0.000 0.413 300 T N 1.250 115.771 114.554 -0.055 0.000 2.746 300 T HA -0.128 4.227 4.350 0.009 0.000 0.267 300 T C 1.914 176.541 174.700 -0.121 0.000 1.039 300 T CA 1.273 63.326 62.100 -0.078 0.000 1.142 300 T CB -0.280 68.555 68.868 -0.055 0.000 0.866 300 T HN 0.251 nan 8.240 nan 0.000 0.444 301 L N 0.640 121.816 121.223 -0.079 0.000 2.093 301 L HA -0.027 4.318 4.340 0.009 0.000 0.208 301 L C 3.044 179.727 176.870 -0.311 0.000 1.085 301 L CA 1.058 55.869 54.840 -0.050 0.000 0.755 301 L CB -0.679 41.503 42.059 0.205 0.000 0.904 301 L HN 0.229 nan 8.230 nan 0.000 0.435 302 A N 0.323 122.796 122.820 -0.578 0.000 1.902 302 A HA -0.210 4.115 4.320 0.009 0.000 0.217 302 A C 2.348 179.556 177.584 -0.626 0.000 1.181 302 A CA 1.641 52.951 52.037 -1.212 0.000 0.623 302 A CB -0.315 18.279 19.000 -0.676 0.000 0.818 302 A HN 0.307 nan 8.150 nan 0.000 0.443 303 K N -0.936 119.265 120.400 -0.333 0.000 2.057 303 K HA -0.151 4.174 4.320 0.009 0.000 0.207 303 K C 2.220 178.695 176.600 -0.208 0.000 1.049 303 K CA 1.322 57.484 56.287 -0.208 0.000 0.931 303 K CB -0.566 31.854 32.500 -0.133 0.000 0.714 303 K HN 0.612 nan 8.250 nan 0.000 0.440 304 C N 1.033 120.176 119.300 -0.262 0.000 2.436 304 C HA -0.106 4.360 4.460 0.009 0.000 0.277 304 C C 2.392 177.201 174.990 -0.302 0.000 1.241 304 C CA 0.807 59.639 59.018 -0.311 0.000 1.721 304 C CB -0.842 26.629 27.740 -0.449 0.000 2.043 304 C HN 0.436 nan 8.230 nan 0.000 0.472 305 H N 0.159 119.178 119.070 -0.085 0.000 2.553 305 H HA 0.207 4.768 4.556 0.009 0.000 0.265 305 H C 0.231 175.569 175.328 0.017 0.000 0.964 305 H CA 0.798 56.859 56.048 0.020 0.000 1.156 305 H CB -0.328 29.554 29.762 0.200 0.000 1.411 305 H HN 0.662 nan 8.280 nan 0.000 0.558 306 E N 0.206 120.386 120.200 -0.033 0.000 2.689 306 E HA -0.184 4.171 4.350 0.009 0.000 0.165 306 E C -1.103 175.550 176.600 0.089 0.000 1.609 306 E CA 0.328 56.711 56.400 -0.028 0.000 0.674 306 E CB -1.868 27.845 29.700 0.020 0.000 1.103 306 E HN 0.356 nan 8.360 nan 0.000 0.373 307 F N -1.349 118.635 119.950 0.056 0.000 2.645 307 F HA 0.691 5.223 4.527 0.008 0.000 0.310 307 F C -0.774 175.059 175.800 0.056 0.000 1.102 307 F CA -1.539 56.488 58.000 0.044 0.000 0.952 307 F CB 1.040 40.066 39.000 0.044 0.000 1.326 307 F HN -0.045 nan 8.300 nan 0.000 0.456 308 L N 2.671 124.086 121.223 0.319 0.000 2.399 308 L HA 0.510 4.856 4.340 0.009 0.000 0.266 308 L C -0.327 176.769 176.870 0.378 0.000 1.114 308 L CA -0.920 54.066 54.840 0.243 0.000 0.804 308 L CB 1.607 43.754 42.059 0.146 0.000 1.146 308 L HN 0.612 nan 8.230 nan 0.000 0.451 309 I N 2.288 123.049 120.570 0.319 0.000 2.321 309 I HA 0.189 4.364 4.170 0.009 0.000 0.291 309 I C -0.763 175.563 176.117 0.348 0.000 0.998 309 I CA -0.252 61.266 61.300 0.363 0.000 1.227 309 I CB 1.304 39.548 38.000 0.408 0.000 1.368 309 I HN 0.306 nan 8.210 nan 0.000 0.466 310 F N 7.168 127.192 119.950 0.124 0.000 2.347 310 F HA 0.422 4.953 4.527 0.007 0.000 0.366 310 F C 0.006 175.829 175.800 0.038 0.000 1.107 310 F CA -1.514 56.511 58.000 0.041 0.000 1.058 310 F CB 0.963 39.954 39.000 -0.016 0.000 1.236 310 F HN 0.403 nan 8.300 nan 0.000 0.456 311 E N 4.007 124.284 120.200 0.129 0.000 2.152 311 E HA 0.114 4.469 4.350 0.009 0.000 0.285 311 E C -0.730 175.653 176.600 -0.362 0.000 1.043 311 E CA -0.012 56.320 56.400 -0.113 0.000 0.839 311 E CB 0.473 30.178 29.700 0.008 0.000 1.069 311 E HN 0.484 nan 8.360 nan 0.000 0.399 312 D N 3.928 123.907 120.400 -0.702 0.000 2.801 312 D HA 0.042 4.687 4.640 0.009 0.000 0.232 312 D C 0.757 176.894 176.300 -0.271 0.000 1.128 312 D CA -0.069 53.522 54.000 -0.681 0.000 1.003 312 D CB -0.039 40.185 40.800 -0.960 0.000 1.110 312 D HN 0.388 nan 8.370 nan 0.000 0.477 313 R N 1.680 122.008 120.500 -0.287 0.000 2.200 313 R HA 0.061 4.406 4.340 0.009 0.000 0.208 313 R C 0.372 176.417 176.300 -0.426 0.000 1.033 313 R CA 0.465 56.314 56.100 -0.419 0.000 1.000 313 R CB -0.213 29.615 30.300 -0.786 0.000 0.906 313 R HN 0.067 nan 8.270 nan 0.000 0.462 314 K N 0.735 120.957 120.400 -0.296 0.000 3.419 314 K HA -0.189 4.136 4.320 0.009 0.000 0.272 314 K C -1.055 175.471 176.600 -0.124 0.000 0.973 314 K CA 0.475 56.642 56.287 -0.200 0.000 0.749 314 K CB -1.981 30.444 32.500 -0.126 0.000 1.403 314 K HN 0.115 nan 8.250 nan 0.000 0.456 315 F N 0.674 120.612 119.950 -0.021 0.000 2.623 315 F HA -0.001 4.530 4.527 0.007 0.000 0.383 315 F C 1.362 177.195 175.800 0.054 0.000 1.077 315 F CA 0.919 58.921 58.000 0.004 0.000 1.268 315 F CB 0.628 39.597 39.000 -0.052 0.000 1.053 315 F HN 0.359 nan 8.300 nan 0.000 0.571 316 A N 2.180 125.152 122.820 0.253 0.000 2.758 316 A HA 0.266 4.591 4.320 0.009 0.000 0.223 316 A C -0.542 177.126 177.584 0.139 0.000 0.877 316 A CA -0.398 51.763 52.037 0.206 0.000 1.152 316 A CB -0.178 18.965 19.000 0.238 0.000 1.239 316 A HN 0.613 nan 8.150 nan 0.000 0.470 317 D N -0.028 120.452 120.400 0.133 0.000 2.614 317 D HA 0.496 5.141 4.640 0.009 0.000 0.264 317 D C 0.328 176.668 176.300 0.066 0.000 1.092 317 D CA -0.388 53.669 54.000 0.093 0.000 1.071 317 D CB 1.733 42.596 40.800 0.105 0.000 1.443 317 D HN 0.422 nan 8.370 nan 0.000 0.528 318 I N -1.422 119.176 120.570 0.047 0.000 2.993 318 I HA 0.296 4.471 4.170 0.009 0.000 0.286 318 I C 1.459 177.587 176.117 0.018 0.000 1.215 318 I CA -0.234 61.083 61.300 0.028 0.000 1.393 318 I CB 0.473 38.487 38.000 0.023 0.000 1.371 318 I HN 0.398 nan 8.210 nan 0.000 0.602 319 G N 2.992 111.793 108.800 0.001 0.000 2.469 319 G HA2 -0.328 3.637 3.960 0.009 0.000 0.219 319 G HA3 -0.328 3.637 3.960 0.009 0.000 0.219 319 G C 1.333 176.224 174.900 -0.014 0.000 1.150 319 G CA 1.074 46.163 45.100 -0.017 0.000 0.763 319 G HN 0.940 nan 8.290 nan 0.000 0.561 320 N N -0.030 118.669 118.700 -0.001 0.000 2.223 320 N HA -0.104 4.641 4.740 0.009 0.000 0.185 320 N C 1.992 177.509 175.510 0.012 0.000 1.016 320 N CA 1.652 54.703 53.050 0.002 0.000 0.863 320 N CB -0.023 38.467 38.487 0.005 0.000 0.983 320 N HN 0.259 nan 8.380 nan 0.000 0.429 321 T N 0.641 115.210 114.554 0.024 0.000 2.852 321 T HA -0.054 4.301 4.350 0.009 0.000 0.256 321 T C 2.052 176.788 174.700 0.060 0.000 1.038 321 T CA 1.278 63.405 62.100 0.045 0.000 1.141 321 T CB -0.268 68.635 68.868 0.058 0.000 0.869 321 T HN 0.296 nan 8.240 nan 0.000 0.439 322 V N 2.350 122.292 119.914 0.046 0.000 2.594 322 V HA -0.196 3.930 4.120 0.009 0.000 0.253 322 V C 2.259 178.307 176.094 -0.076 0.000 1.069 322 V CA 1.929 64.240 62.300 0.018 0.000 1.082 322 V CB -1.035 30.755 31.823 -0.054 0.000 0.680 322 V HN 0.612 nan 8.190 nan 0.000 0.469 323 K N 1.152 121.526 120.400 -0.044 0.000 2.097 323 K HA -0.156 4.170 4.320 0.009 0.000 0.206 323 K C 2.125 178.737 176.600 0.020 0.000 1.049 323 K CA 1.751 58.026 56.287 -0.021 0.000 0.933 323 K CB -0.490 31.991 32.500 -0.032 0.000 0.717 323 K HN 0.455 nan 8.250 nan 0.000 0.442 324 K N 0.918 121.339 120.400 0.035 0.000 2.103 324 K HA -0.088 4.237 4.320 0.009 0.000 0.204 324 K C 2.262 178.927 176.600 0.108 0.000 1.052 324 K CA 1.507 57.826 56.287 0.052 0.000 0.945 324 K CB -0.006 32.521 32.500 0.044 0.000 0.722 324 K HN 0.296 nan 8.250 nan 0.000 0.443 325 Q N -0.711 119.194 119.800 0.174 0.000 2.297 325 Q HA -0.135 4.210 4.340 0.009 0.000 0.204 325 Q C 1.496 177.778 176.000 0.469 0.000 0.962 325 Q CA 0.922 56.912 55.803 0.312 0.000 0.879 325 Q CB 0.046 29.036 28.738 0.419 0.000 0.947 325 Q HN 0.318 nan 8.270 nan 0.000 0.462 326 Y N 0.948 121.320 120.300 0.120 0.000 2.301 326 Y HA 0.003 4.559 4.550 0.010 0.000 0.295 326 Y C 1.958 177.874 175.900 0.026 0.000 1.119 326 Y CA 1.059 59.181 58.100 0.038 0.000 1.162 326 Y CB 0.170 38.406 38.460 -0.374 0.000 1.046 326 Y HN 0.014 nan 8.280 nan 0.000 0.538 327 E N -0.387 119.790 120.200 -0.038 0.000 2.086 327 E HA 0.107 4.462 4.350 0.009 0.000 0.190 327 E C 1.279 177.870 176.600 -0.015 0.000 0.975 327 E CA 0.700 57.023 56.400 -0.128 0.000 0.813 327 E CB -0.196 29.440 29.700 -0.106 0.000 0.768 327 E HN 0.451 nan 8.360 nan 0.000 0.457 328 G N -0.791 108.036 108.800 0.044 0.000 3.008 328 G HA2 0.494 4.459 3.960 0.009 0.000 0.181 328 G HA3 0.494 4.459 3.960 0.009 0.000 0.181 328 G C 0.289 175.232 174.900 0.071 0.000 1.309 328 G CA -0.136 44.995 45.100 0.051 0.000 1.009 328 G HN 0.514 nan 8.290 nan 0.000 0.584 329 G N -1.143 107.677 108.800 0.033 0.000 2.645 329 G HA2 -0.202 3.763 3.960 0.009 0.000 0.246 329 G HA3 -0.202 3.763 3.960 0.009 0.000 0.246 329 G C 0.835 175.721 174.900 -0.022 0.000 1.322 329 G CA 0.113 45.201 45.100 -0.019 0.000 0.898 329 G HN 0.710 nan 8.290 nan 0.000 0.573 330 I N -0.097 120.380 120.570 -0.155 0.000 2.500 330 I HA 0.055 4.230 4.170 0.009 0.000 0.252 330 I C 2.664 178.835 176.117 0.089 0.000 1.142 330 I CA 1.439 62.684 61.300 -0.092 0.000 1.451 330 I CB -0.924 36.920 38.000 -0.260 0.000 1.093 330 I HN 0.388 nan 8.210 nan 0.000 0.430 331 F N 1.575 121.556 119.950 0.052 0.000 2.367 331 F HA 0.038 4.570 4.527 0.008 0.000 0.298 331 F C 1.216 177.260 175.800 0.407 0.000 1.094 331 F CA -0.189 57.853 58.000 0.070 0.000 1.409 331 F CB -0.760 38.215 39.000 -0.042 0.000 1.064 331 F HN 0.004 nan 8.300 nan 0.000 0.528 332 K N 0.814 121.450 120.400 0.394 0.000 3.540 332 K HA -0.250 4.075 4.320 0.009 0.000 0.274 332 K C 1.040 177.713 176.600 0.121 0.000 0.890 332 K CA 0.183 56.620 56.287 0.251 0.000 0.701 332 K CB -1.781 30.869 32.500 0.251 0.000 1.523 332 K HN 0.365 nan 8.250 nan 0.000 0.450 333 I N 0.379 120.971 120.570 0.035 0.000 2.208 333 I HA -0.338 3.837 4.170 0.009 0.000 0.245 333 I C 2.494 178.235 176.117 -0.626 0.000 1.097 333 I CA 1.845 62.884 61.300 -0.436 0.000 1.363 333 I CB -0.242 37.758 38.000 0.000 0.000 1.051 333 I HN 0.591 nan 8.210 nan 0.000 0.413 334 A N 0.403 122.966 122.820 -0.429 0.000 2.076 334 A HA -0.228 4.097 4.320 0.009 0.000 0.220 334 A C 2.431 179.831 177.584 -0.307 0.000 1.160 334 A CA 2.041 53.737 52.037 -0.569 0.000 0.653 334 A CB -0.768 17.606 19.000 -1.044 0.000 0.801 334 A HN 0.561 nan 8.150 nan 0.000 0.455 335 S N -1.109 114.458 115.700 -0.222 0.000 2.453 335 S HA -0.084 4.391 4.470 0.009 0.000 0.231 335 S C 1.525 176.199 174.600 0.123 0.000 1.005 335 S CA 0.914 59.105 58.200 -0.015 0.000 0.949 335 S CB -0.545 62.718 63.200 0.105 0.000 0.774 335 S HN 0.993 nan 8.310 nan 0.000 0.510 336 W N -0.075 121.288 121.300 0.106 0.000 2.520 336 W HA 0.645 5.310 4.660 0.009 0.000 0.272 336 W C 0.049 176.648 176.519 0.133 0.000 0.984 336 W CA -0.260 57.152 57.345 0.112 0.000 1.314 336 W CB -0.034 29.501 29.460 0.125 0.000 0.945 336 W HN 0.314 nan 8.180 nan 0.000 0.596 337 A N 2.698 125.428 122.820 -0.151 0.000 2.276 337 A HA 0.262 4.587 4.320 0.009 0.000 0.300 337 A C 0.948 178.592 177.584 0.100 0.000 1.235 337 A CA -0.113 51.918 52.037 -0.009 0.000 0.867 337 A CB 0.589 19.412 19.000 -0.295 0.000 1.137 337 A HN 0.133 nan 8.150 nan 0.000 0.527 338 D N 1.596 122.092 120.400 0.160 0.000 2.117 338 D HA -0.029 4.616 4.640 0.009 0.000 0.198 338 D C 0.304 176.654 176.300 0.083 0.000 0.982 338 D CA 1.491 55.566 54.000 0.126 0.000 0.828 338 D CB 0.116 40.988 40.800 0.119 0.000 0.967 338 D HN 0.517 nan 8.370 nan 0.000 0.464 339 L N 0.334 121.612 121.223 0.092 0.000 2.370 339 L HA 0.440 4.785 4.340 0.009 0.000 0.266 339 L C -0.189 176.781 176.870 0.167 0.000 1.002 339 L CA -0.956 53.884 54.840 0.001 0.000 0.818 339 L CB 2.620 44.563 42.059 -0.193 0.000 1.325 339 L HN -0.213 nan 8.230 nan 0.000 0.418 340 V N -1.408 118.544 119.914 0.063 0.000 3.158 340 V HA 0.754 4.879 4.120 0.009 0.000 0.311 340 V C -1.279 174.868 176.094 0.089 0.000 1.181 340 V CA -0.711 61.705 62.300 0.194 0.000 1.054 340 V CB 2.090 34.004 31.823 0.151 0.000 1.085 340 V HN 0.911 nan 8.190 nan 0.000 0.446 341 N N 0.328 119.146 118.700 0.197 0.000 2.380 341 N HA 0.879 5.624 4.740 0.009 0.000 0.290 341 N C -0.842 174.707 175.510 0.065 0.000 1.236 341 N CA -0.241 52.843 53.050 0.058 0.000 0.780 341 N CB 2.143 40.706 38.487 0.127 0.000 1.438 341 N HN 1.484 nan 8.380 nan 0.000 0.491 342 A N -0.030 122.778 122.820 -0.019 0.000 2.486 342 A HA 0.485 4.811 4.320 0.009 0.000 0.300 342 A C -1.188 176.376 177.584 -0.034 0.000 1.048 342 A CA -0.703 51.349 52.037 0.025 0.000 0.696 342 A CB 0.875 19.895 19.000 0.033 0.000 1.278 342 A HN 0.729 nan 8.150 nan 0.000 0.405 343 H N 1.403 120.527 119.070 0.090 0.000 2.652 343 H HA 0.234 4.796 4.556 0.009 0.000 0.349 343 H C 1.416 176.785 175.328 0.068 0.000 1.099 343 H CA 0.920 57.033 56.048 0.108 0.000 1.417 343 H CB 1.722 31.559 29.762 0.125 0.000 1.457 343 H HN 0.603 nan 8.280 nan 0.000 0.568 344 V N 1.178 121.209 119.914 0.195 0.000 3.608 344 V HA -0.025 4.100 4.120 0.009 0.000 0.269 344 V C 2.060 178.120 176.094 -0.057 0.000 1.245 344 V CA 0.425 62.719 62.300 -0.010 0.000 1.138 344 V CB -0.466 31.268 31.823 -0.149 0.000 0.841 344 V HN 0.462 nan 8.190 nan 0.000 0.451 345 V N 2.365 122.322 119.914 0.072 0.000 2.453 345 V HA -0.101 4.024 4.120 0.009 0.000 0.252 345 V C 0.472 176.591 176.094 0.040 0.000 1.068 345 V CA 2.850 65.202 62.300 0.087 0.000 1.070 345 V CB -1.052 30.887 31.823 0.194 0.000 0.664 345 V HN 0.647 nan 8.190 nan 0.000 0.461 346 P HA 0.263 nan 4.420 nan 0.000 0.242 346 P C 0.650 177.953 177.300 0.006 0.000 1.197 346 P CA 1.207 64.325 63.100 0.029 0.000 0.765 346 P CB -0.470 31.254 31.700 0.041 0.000 0.936 347 G N 0.086 108.876 108.800 -0.015 0.000 2.757 347 G HA2 -0.178 3.787 3.960 0.009 0.000 0.638 347 G HA3 -0.178 3.787 3.960 0.009 0.000 0.638 347 G C 0.862 175.746 174.900 -0.027 0.000 1.344 347 G CA -0.070 45.017 45.100 -0.021 0.000 0.855 347 G HN 0.207 nan 8.290 nan 0.000 0.537 348 S N -0.581 115.109 115.700 -0.017 0.000 2.515 348 S HA 0.151 4.626 4.470 0.009 0.000 0.231 348 S C 2.555 177.110 174.600 -0.075 0.000 0.987 348 S CA 1.512 59.678 58.200 -0.056 0.000 0.936 348 S CB -0.238 63.009 63.200 0.078 0.000 0.766 348 S HN 2.219 nan 8.310 nan 0.000 0.528 349 G N 1.690 110.476 108.800 -0.023 0.000 2.503 349 G HA2 -0.227 3.738 3.960 0.009 0.000 0.221 349 G HA3 -0.227 3.738 3.960 0.009 0.000 0.221 349 G C 1.413 176.285 174.900 -0.047 0.000 1.131 349 G CA 0.947 46.034 45.100 -0.021 0.000 0.756 349 G HN 0.497 nan 8.290 nan 0.000 0.572 350 V N 0.347 120.233 119.914 -0.047 0.000 2.332 350 V HA -0.180 3.945 4.120 0.009 0.000 0.248 350 V C 2.978 179.015 176.094 -0.095 0.000 1.055 350 V CA 2.174 64.446 62.300 -0.046 0.000 1.038 350 V CB -0.207 31.616 31.823 0.000 0.000 0.651 350 V HN 0.231 nan 8.190 nan 0.000 0.450 351 V N -0.360 119.466 119.914 -0.147 0.000 2.453 351 V HA -0.194 3.931 4.120 0.009 0.000 0.247 351 V C 2.450 178.457 176.094 -0.145 0.000 1.048 351 V CA 2.148 64.346 62.300 -0.170 0.000 1.049 351 V CB -0.737 30.844 31.823 -0.403 0.000 0.672 351 V HN 0.522 nan 8.190 nan 0.000 0.457 352 K N 0.521 120.836 120.400 -0.141 0.000 2.057 352 K HA -0.112 4.213 4.320 0.009 0.000 0.207 352 K C 2.279 178.827 176.600 -0.088 0.000 1.049 352 K CA 1.524 57.778 56.287 -0.056 0.000 0.931 352 K CB -0.657 31.849 32.500 0.010 0.000 0.714 352 K HN 0.545 nan 8.250 nan 0.000 0.440 353 G N 1.410 110.156 108.800 -0.089 0.000 2.418 353 G HA2 -0.226 3.739 3.960 0.009 0.000 0.217 353 G HA3 -0.226 3.739 3.960 0.009 0.000 0.217 353 G C 1.484 176.304 174.900 -0.133 0.000 1.158 353 G CA 0.591 45.634 45.100 -0.094 0.000 0.771 353 G HN 0.095 nan 8.290 nan 0.000 0.545 354 L N -0.206 120.907 121.223 -0.184 0.000 2.093 354 L HA -0.096 4.249 4.340 0.009 0.000 0.208 354 L C 2.958 179.599 176.870 -0.382 0.000 1.085 354 L CA 1.372 56.085 54.840 -0.212 0.000 0.755 354 L CB -0.460 41.437 42.059 -0.271 0.000 0.904 354 L HN 0.310 nan 8.230 nan 0.000 0.435 355 Q N 0.371 119.807 119.800 -0.607 0.000 2.096 355 Q HA -0.242 4.103 4.340 0.009 0.000 0.204 355 Q C 2.040 177.756 176.000 -0.474 0.000 0.982 355 Q CA 1.725 56.969 55.803 -0.931 0.000 0.850 355 Q CB 0.068 28.544 28.738 -0.437 0.000 0.901 355 Q HN 0.495 nan 8.270 nan 0.000 0.422 356 E N -0.679 119.369 120.200 -0.253 0.000 2.118 356 E HA -0.188 4.167 4.350 0.009 0.000 0.195 356 E C 1.972 178.484 176.600 -0.146 0.000 0.992 356 E CA 1.545 57.854 56.400 -0.152 0.000 0.804 356 E CB 0.079 29.721 29.700 -0.097 0.000 0.741 356 E HN 0.272 nan 8.360 nan 0.000 0.458 357 V N 0.318 120.138 119.914 -0.156 0.000 2.500 357 V HA -0.034 4.091 4.120 0.009 0.000 0.243 357 V C 2.297 178.289 176.094 -0.171 0.000 1.039 357 V CA 1.691 63.891 62.300 -0.167 0.000 1.053 357 V CB -0.375 31.323 31.823 -0.209 0.000 0.695 357 V HN 0.339 nan 8.190 nan 0.000 0.463 358 G N -0.565 108.145 108.800 -0.150 0.000 2.430 358 G HA2 -0.084 3.881 3.960 0.009 0.000 0.216 358 G HA3 -0.084 3.881 3.960 0.009 0.000 0.216 358 G C 1.579 176.502 174.900 0.037 0.000 1.146 358 G CA 0.356 45.469 45.100 0.022 0.000 0.793 358 G HN 0.349 nan 8.290 nan 0.000 0.537 359 L N 1.174 122.312 121.223 -0.141 0.000 1.971 359 L HA -0.094 4.251 4.340 0.009 0.000 0.215 359 L C 0.512 177.457 176.870 0.125 0.000 1.072 359 L CA 1.899 56.760 54.840 0.034 0.000 0.758 359 L CB -1.138 40.899 42.059 -0.037 0.000 0.889 359 L HN 0.218 nan 8.230 nan 0.000 0.433 360 P HA -0.184 nan 4.420 nan 0.000 0.218 360 P C 1.709 179.084 177.300 0.125 0.000 1.148 360 P CA 1.473 64.627 63.100 0.089 0.000 0.822 360 P CB -0.025 31.684 31.700 0.015 0.000 0.784 361 L N -1.485 119.799 121.223 0.102 0.000 2.610 361 L HA 0.032 4.377 4.340 0.009 0.000 0.232 361 L C 0.707 177.723 176.870 0.243 0.000 1.149 361 L CA 0.339 55.240 54.840 0.102 0.000 0.872 361 L CB -1.422 40.657 42.059 0.033 0.000 0.992 361 L HN 0.201 nan 8.230 nan 0.000 0.447 362 H N -0.505 118.642 119.070 0.129 0.000 2.741 362 H HA -0.139 4.423 4.556 0.009 0.000 0.305 362 H C 0.330 175.822 175.328 0.274 0.000 1.169 362 H CA -0.370 55.799 56.048 0.201 0.000 1.144 362 H CB -0.599 29.235 29.762 0.118 0.000 1.397 362 H HN 0.310 nan 8.280 nan 0.000 0.409 363 R N 0.405 121.131 120.500 0.376 0.000 2.546 363 R HA 0.560 4.905 4.340 0.009 0.000 0.266 363 R C 0.960 177.341 176.300 0.135 0.000 1.086 363 R CA 0.206 56.484 56.100 0.295 0.000 1.160 363 R CB 0.868 31.405 30.300 0.395 0.000 1.138 363 R HN 0.308 nan 8.270 nan 0.000 0.567 364 G N -1.210 107.480 108.800 -0.184 0.000 2.630 364 G HA2 0.511 4.477 3.960 0.009 0.000 0.296 364 G HA3 0.511 4.477 3.960 0.009 0.000 0.296 364 G C -1.347 173.086 174.900 -0.779 0.000 1.285 364 G CA -0.340 44.361 45.100 -0.665 0.000 0.958 364 G HN 0.592 nan 8.290 nan 0.000 0.479 365 C N 0.544 119.218 119.300 -1.044 0.000 2.626 365 C HA 0.819 5.285 4.460 0.009 0.000 0.310 365 C C -0.694 173.924 174.990 -0.619 0.000 1.191 365 C CA -0.725 57.794 59.018 -0.832 0.000 1.517 365 C CB 0.176 27.258 27.740 -1.097 0.000 2.102 365 C HN 0.631 nan 8.230 nan 0.000 0.479 366 L N 5.485 126.417 121.223 -0.485 0.000 2.322 366 L HA 0.585 4.930 4.340 0.009 0.000 0.281 366 L C -0.496 176.177 176.870 -0.327 0.000 1.014 366 L CA -0.483 54.078 54.840 -0.464 0.000 0.815 366 L CB 1.446 43.216 42.059 -0.482 0.000 1.247 366 L HN 0.519 nan 8.230 nan 0.000 0.421 367 L N 4.106 125.123 121.223 -0.343 0.000 2.307 367 L HA 0.466 4.811 4.340 0.009 0.000 0.282 367 L C -0.167 176.708 176.870 0.008 0.000 1.051 367 L CA -0.620 54.129 54.840 -0.152 0.000 0.804 367 L CB 1.881 43.856 42.059 -0.140 0.000 1.197 367 L HN 0.503 nan 8.230 nan 0.000 0.431 368 I N 2.831 123.425 120.570 0.041 0.000 2.311 368 I HA 0.080 4.255 4.170 0.009 0.000 0.297 368 I C 1.072 177.328 176.117 0.231 0.000 1.131 368 I CA 0.168 61.530 61.300 0.104 0.000 1.289 368 I CB 1.206 39.203 38.000 -0.005 0.000 1.446 368 I HN 0.788 nan 8.210 nan 0.000 0.524 369 A N 5.609 128.564 122.820 0.225 0.000 1.984 369 A HA 0.184 4.509 4.320 0.009 0.000 0.214 369 A C 0.721 178.411 177.584 0.177 0.000 1.173 369 A CA 0.728 52.882 52.037 0.194 0.000 0.673 369 A CB 0.190 19.215 19.000 0.042 0.000 0.830 369 A HN 0.674 nan 8.150 nan 0.000 0.453 370 E N -1.430 118.850 120.200 0.134 0.000 2.408 370 E HA 0.623 4.978 4.350 0.009 0.000 0.275 370 E C -1.334 175.313 176.600 0.079 0.000 0.935 370 E CA -0.613 55.838 56.400 0.085 0.000 0.775 370 E CB 1.828 31.558 29.700 0.049 0.000 1.277 370 E HN 0.248 nan 8.360 nan 0.000 0.455 371 M N 0.674 120.299 119.600 0.042 0.000 2.664 371 M HA 0.252 4.737 4.480 0.009 0.000 0.314 371 M C 0.729 177.033 176.300 0.006 0.000 1.200 371 M CA -0.660 54.661 55.300 0.035 0.000 0.916 371 M CB 1.953 34.574 32.600 0.034 0.000 1.717 371 M HN 0.632 nan 8.290 nan 0.000 0.470 372 S N -1.031 114.667 115.700 -0.003 0.000 2.558 372 S HA 0.059 4.534 4.470 0.009 0.000 0.217 372 S C 0.601 175.163 174.600 -0.065 0.000 0.975 372 S CA -0.174 58.008 58.200 -0.031 0.000 0.912 372 S CB -0.417 62.758 63.200 -0.041 0.000 0.776 372 S HN 0.713 nan 8.310 nan 0.000 0.526 373 S N 2.339 118.005 115.700 -0.057 0.000 2.616 373 S HA 0.507 4.983 4.470 0.009 0.000 0.277 373 S C 0.187 174.750 174.600 -0.062 0.000 1.234 373 S CA -0.444 57.713 58.200 -0.071 0.000 1.028 373 S CB 0.730 63.894 63.200 -0.060 0.000 0.988 373 S HN 0.473 nan 8.310 nan 0.000 0.522 374 T N -1.165 113.350 114.554 -0.064 0.000 2.928 374 T HA 0.481 4.836 4.350 0.009 0.000 0.305 374 T C 1.386 176.056 174.700 -0.050 0.000 1.035 374 T CA 0.054 62.123 62.100 -0.052 0.000 1.145 374 T CB 0.000 68.840 68.868 -0.047 0.000 0.963 374 T HN 2.121 nan 8.240 nan 0.000 0.545 375 G N 1.802 110.573 108.800 -0.048 0.000 2.179 375 G HA2 -0.299 3.666 3.960 0.009 0.000 0.260 375 G HA3 -0.299 3.666 3.960 0.009 0.000 0.260 375 G C 0.316 175.175 174.900 -0.069 0.000 0.977 375 G CA 0.251 45.320 45.100 -0.053 0.000 0.641 375 G HN 1.435 nan 8.290 nan 0.000 0.533 376 S N -0.163 115.494 115.700 -0.072 0.000 2.563 376 S HA 0.310 4.785 4.470 0.009 0.000 0.294 376 S C 1.665 176.187 174.600 -0.129 0.000 1.279 376 S CA 0.186 58.328 58.200 -0.097 0.000 1.069 376 S CB 0.212 63.366 63.200 -0.077 0.000 0.828 376 S HN 0.491 nan 8.310 nan 0.000 0.497 377 L N 3.890 124.993 121.223 -0.199 0.000 2.592 377 L HA 0.233 4.579 4.340 0.009 0.000 0.227 377 L C 1.447 178.070 176.870 -0.410 0.000 1.127 377 L CA 0.021 54.711 54.840 -0.250 0.000 0.884 377 L CB -0.444 41.461 42.059 -0.256 0.000 1.065 377 L HN 0.763 nan 8.230 nan 0.000 0.457 378 A N 1.355 123.918 122.820 -0.427 0.000 3.037 378 A HA 0.425 4.750 4.320 0.009 0.000 0.272 378 A C 0.429 177.964 177.584 -0.081 0.000 1.723 378 A CA -0.029 51.736 52.037 -0.453 0.000 1.413 378 A CB -0.842 18.024 19.000 -0.224 0.000 1.112 378 A HN 0.329 nan 8.150 nan 0.000 0.606 379 T N -2.753 111.786 114.554 -0.025 0.000 2.864 379 T HA 0.778 5.133 4.350 0.009 0.000 0.299 379 T C 0.694 175.439 174.700 0.075 0.000 1.166 379 T CA 0.096 62.211 62.100 0.024 0.000 1.007 379 T CB 1.183 70.043 68.868 -0.014 0.000 1.219 379 T HN 2.046 nan 8.240 nan 0.000 0.506 380 G N 1.585 110.415 108.800 0.049 0.000 2.583 380 G HA2 -0.319 3.646 3.960 0.009 0.000 0.292 380 G HA3 -0.319 3.646 3.960 0.009 0.000 0.292 380 G C 0.468 175.407 174.900 0.065 0.000 1.203 380 G CA 0.815 45.943 45.100 0.046 0.000 0.987 380 G HN 0.828 nan 8.290 nan 0.000 0.554 381 D N -0.553 119.887 120.400 0.067 0.000 2.218 381 D HA -0.034 4.611 4.640 0.009 0.000 0.204 381 D C 1.810 178.160 176.300 0.083 0.000 0.976 381 D CA 1.659 55.694 54.000 0.059 0.000 0.853 381 D CB -0.201 40.627 40.800 0.047 0.000 0.939 381 D HN 0.470 nan 8.370 nan 0.000 0.481 382 Y N 1.615 121.916 120.300 0.003 0.000 2.114 382 Y HA -0.268 4.281 4.550 -0.002 0.000 0.284 382 Y C 2.371 178.277 175.900 0.010 0.000 1.143 382 Y CA 1.995 60.101 58.100 0.010 0.000 1.135 382 Y CB -0.296 38.169 38.460 0.009 0.000 0.980 382 Y HN -0.101 nan 8.280 nan 0.000 0.499 383 T N 0.667 115.364 114.554 0.239 0.000 2.684 383 T HA -0.194 4.161 4.350 0.009 0.000 0.267 383 T C 1.844 176.546 174.700 0.003 0.000 1.036 383 T CA 1.803 63.972 62.100 0.115 0.000 1.148 383 T CB -0.271 68.636 68.868 0.065 0.000 0.863 383 T HN 0.339 nan 8.240 nan 0.000 0.436 384 R N 0.944 121.446 120.500 0.003 0.000 2.096 384 R HA 0.020 4.365 4.340 0.009 0.000 0.235 384 R C 2.832 179.120 176.300 -0.019 0.000 1.127 384 R CA 1.246 57.337 56.100 -0.014 0.000 0.968 384 R CB -0.490 29.810 30.300 0.001 0.000 0.861 384 R HN 0.379 nan 8.270 nan 0.000 0.440 385 A N 1.326 124.120 122.820 -0.043 0.000 1.933 385 A HA -0.115 4.210 4.320 0.009 0.000 0.218 385 A C 2.386 179.934 177.584 -0.061 0.000 1.175 385 A CA 1.633 53.629 52.037 -0.069 0.000 0.628 385 A CB -0.581 18.336 19.000 -0.139 0.000 0.814 385 A HN 0.396 nan 8.150 nan 0.000 0.444 386 A N -0.449 122.325 122.820 -0.076 0.000 1.883 386 A HA -0.049 4.277 4.320 0.009 0.000 0.217 386 A C 2.232 179.893 177.584 0.128 0.000 1.186 386 A CA 1.950 53.991 52.037 0.008 0.000 0.624 386 A CB -1.000 18.034 19.000 0.057 0.000 0.822 386 A HN 0.432 nan 8.150 nan 0.000 0.444 387 V N -0.185 119.768 119.914 0.066 0.000 2.343 387 V HA -0.251 3.874 4.120 0.009 0.000 0.247 387 V C 2.613 178.795 176.094 0.146 0.000 1.051 387 V CA 2.151 64.511 62.300 0.101 0.000 1.036 387 V CB -0.843 30.927 31.823 -0.087 0.000 0.654 387 V HN 0.503 nan 8.190 nan 0.000 0.451 388 R N -0.734 119.819 120.500 0.090 0.000 2.083 388 R HA -0.188 4.157 4.340 0.009 0.000 0.237 388 R C 2.378 178.751 176.300 0.123 0.000 1.137 388 R CA 2.105 58.264 56.100 0.097 0.000 0.951 388 R CB -0.371 29.963 30.300 0.058 0.000 0.851 388 R HN 0.465 nan 8.270 nan 0.000 0.434 389 M N -0.060 119.604 119.600 0.107 0.000 2.117 389 M HA -0.161 4.325 4.480 0.009 0.000 0.262 389 M C 2.202 178.620 176.300 0.196 0.000 1.065 389 M CA 1.833 57.223 55.300 0.150 0.000 1.114 389 M CB -0.085 32.544 32.600 0.048 0.000 1.361 389 M HN 0.228 nan 8.290 nan 0.000 0.408 390 A N 0.380 123.249 122.820 0.081 0.000 1.883 390 A HA -0.232 4.093 4.320 0.009 0.000 0.217 390 A C 1.802 179.523 177.584 0.230 0.000 1.186 390 A CA 2.135 54.142 52.037 -0.051 0.000 0.624 390 A CB -0.925 17.753 19.000 -0.537 0.000 0.822 390 A HN 0.668 nan 8.150 nan 0.000 0.444 391 E N -0.368 120.019 120.200 0.313 0.000 2.118 391 E HA -0.209 4.146 4.350 0.009 0.000 0.195 391 E C 1.853 178.563 176.600 0.184 0.000 0.992 391 E CA 1.403 58.009 56.400 0.343 0.000 0.804 391 E CB -0.173 29.686 29.700 0.265 0.000 0.741 391 E HN 0.749 nan 8.360 nan 0.000 0.458 392 E N -0.413 119.867 120.200 0.133 0.000 2.358 392 E HA -0.070 4.286 4.350 0.009 0.000 0.195 392 E C 0.210 176.649 176.600 -0.268 0.000 1.010 392 E CA 0.535 56.903 56.400 -0.054 0.000 0.856 392 E CB 0.196 29.852 29.700 -0.073 0.000 0.795 392 E HN 0.351 nan 8.360 nan 0.000 0.504 393 H N -1.331 117.795 119.070 0.093 0.000 2.587 393 H HA 0.115 4.676 4.556 0.008 0.000 0.245 393 H C 0.882 176.287 175.328 0.129 0.000 1.238 393 H CA -0.103 56.005 56.048 0.101 0.000 0.963 393 H CB 0.558 30.377 29.762 0.094 0.000 1.904 393 H HN 0.018 nan 8.280 nan 0.000 0.584 394 S N -0.624 115.195 115.700 0.198 0.000 2.555 394 S HA -0.113 4.363 4.470 0.009 0.000 0.230 394 S C 1.413 176.118 174.600 0.175 0.000 0.978 394 S CA 0.538 58.856 58.200 0.196 0.000 0.934 394 S CB 0.115 63.388 63.200 0.121 0.000 0.766 394 S HN 0.519 nan 8.310 nan 0.000 0.533 395 E N -0.317 119.991 120.200 0.181 0.000 2.268 395 E HA -0.006 4.349 4.350 0.009 0.000 0.195 395 E C 1.214 178.040 176.600 0.378 0.000 0.995 395 E CA 0.956 57.481 56.400 0.208 0.000 0.836 395 E CB -0.090 29.693 29.700 0.138 0.000 0.763 395 E HN 0.725 nan 8.360 nan 0.000 0.491 396 F N -0.101 119.925 119.950 0.127 0.000 2.658 396 F HA 0.159 4.691 4.527 0.008 0.000 0.293 396 F C 0.317 176.044 175.800 -0.121 0.000 0.986 396 F CA -0.115 57.898 58.000 0.022 0.000 1.182 396 F CB 0.770 39.788 39.000 0.030 0.000 0.965 396 F HN -0.373 nan 8.300 nan 0.000 0.659 397 V N 3.587 123.403 119.914 -0.163 0.000 2.455 397 V HA 0.152 4.277 4.120 0.009 0.000 0.273 397 V C 1.173 177.143 176.094 -0.207 0.000 1.045 397 V CA 0.392 62.493 62.300 -0.333 0.000 0.976 397 V CB 0.828 32.508 31.823 -0.238 0.000 0.993 397 V HN 0.240 nan 8.190 nan 0.000 0.475 398 V N 1.978 121.679 119.914 -0.355 0.000 3.578 398 V HA 0.802 4.928 4.120 0.009 0.000 0.290 398 V C 0.707 176.693 176.094 -0.179 0.000 1.376 398 V CA 0.899 63.086 62.300 -0.189 0.000 1.083 398 V CB -0.191 31.452 31.823 -0.299 0.000 0.911 398 V HN 1.081 nan 8.190 nan 0.000 0.433 399 G N -0.096 108.353 108.800 -0.585 0.000 2.367 399 G HA2 0.414 4.379 3.960 0.009 0.000 0.272 399 G HA3 0.414 4.379 3.960 0.009 0.000 0.272 399 G C -1.820 172.335 174.900 -1.242 0.000 1.271 399 G CA -0.545 44.016 45.100 -0.899 0.000 0.893 399 G HN 0.145 nan 8.290 nan 0.000 0.485 400 F N -0.069 119.645 119.950 -0.393 0.000 2.576 400 F HA 0.678 5.212 4.527 0.011 0.000 0.313 400 F C 0.036 175.742 175.800 -0.157 0.000 1.078 400 F CA -1.045 56.790 58.000 -0.275 0.000 0.921 400 F CB 2.119 40.973 39.000 -0.244 0.000 1.232 400 F HN 0.179 nan 8.300 nan 0.000 0.459 401 I N 2.762 123.387 120.570 0.091 0.000 2.304 401 I HA 0.419 4.594 4.170 0.009 0.000 0.291 401 I C -0.074 176.137 176.117 0.157 0.000 1.018 401 I CA -0.093 61.269 61.300 0.104 0.000 1.260 401 I CB 0.329 38.377 38.000 0.080 0.000 1.390 401 I HN 0.673 nan 8.210 nan 0.000 0.475 402 S N 2.960 118.756 115.700 0.160 0.000 2.596 402 S HA 0.612 5.087 4.470 0.009 0.000 0.270 402 S C 0.467 175.128 174.600 0.101 0.000 1.155 402 S CA -0.360 57.919 58.200 0.133 0.000 0.827 402 S CB 1.610 64.905 63.200 0.159 0.000 1.130 402 S HN 0.634 nan 8.310 nan 0.000 0.467 403 G N 0.284 109.121 108.800 0.062 0.000 2.777 403 G HA2 0.414 4.380 3.960 0.009 0.000 0.211 403 G HA3 0.414 4.380 3.960 0.009 0.000 0.211 403 G C 0.408 175.326 174.900 0.031 0.000 1.149 403 G CA 0.578 45.706 45.100 0.046 0.000 0.785 403 G HN 1.503 nan 8.290 nan 0.000 0.536 404 S N -1.615 114.090 115.700 0.009 0.000 2.643 404 S HA 0.515 4.990 4.470 0.009 0.000 0.270 404 S C -0.689 173.822 174.600 -0.147 0.000 1.166 404 S CA -0.974 57.199 58.200 -0.046 0.000 0.815 404 S CB 1.720 64.892 63.200 -0.048 0.000 1.139 404 S HN 0.187 nan 8.310 nan 0.000 0.472 405 R N 0.641 120.966 120.500 -0.292 0.000 2.458 405 R HA 0.300 4.646 4.340 0.009 0.000 0.303 405 R C 0.939 177.034 176.300 -0.342 0.000 1.013 405 R CA 0.447 56.157 56.100 -0.649 0.000 1.026 405 R CB 0.228 30.270 30.300 -0.430 0.000 0.948 405 R HN 0.762 nan 8.270 nan 0.000 0.417 406 V N 0.347 120.129 119.914 -0.221 0.000 3.661 406 V HA 0.237 4.362 4.120 0.009 0.000 0.271 406 V C 0.251 176.275 176.094 -0.117 0.000 1.315 406 V CA 0.397 62.594 62.300 -0.171 0.000 1.072 406 V CB 0.705 32.321 31.823 -0.346 0.000 0.830 406 V HN 0.526 nan 8.190 nan 0.000 0.443 407 S N -0.252 115.509 115.700 0.102 0.000 2.541 407 S HA 0.608 5.083 4.470 0.009 0.000 0.280 407 S C 0.270 175.030 174.600 0.266 0.000 1.112 407 S CA -0.663 57.655 58.200 0.196 0.000 0.925 407 S CB 1.998 65.424 63.200 0.376 0.000 1.067 407 S HN 0.090 nan 8.310 nan 0.000 0.479 408 M N 2.214 121.926 119.600 0.186 0.000 2.558 408 M HA 0.190 4.675 4.480 0.009 0.000 0.255 408 M C 0.278 176.676 176.300 0.163 0.000 1.113 408 M CA 0.643 56.029 55.300 0.144 0.000 1.097 408 M CB -1.153 31.496 32.600 0.081 0.000 1.426 408 M HN 0.571 nan 8.290 nan 0.000 0.488 409 K N 2.229 122.755 120.400 0.210 0.000 2.402 409 K HA 0.040 4.365 4.320 0.009 0.000 0.285 409 K C -1.480 175.181 176.600 0.102 0.000 1.054 409 K CA -0.926 55.420 56.287 0.098 0.000 1.001 409 K CB 0.651 33.143 32.500 -0.014 0.000 0.946 409 K HN 0.007 nan 8.250 nan 0.000 0.473 410 P HA -0.068 nan 4.420 nan 0.000 0.236 410 P C 0.050 177.387 177.300 0.062 0.000 1.177 410 P CA 0.859 64.013 63.100 0.091 0.000 0.773 410 P CB 0.424 32.161 31.700 0.062 0.000 0.878 411 E N -0.763 119.402 120.200 -0.058 0.000 2.418 411 E HA 0.035 4.390 4.350 0.009 0.000 0.197 411 E C 0.312 176.869 176.600 -0.073 0.000 1.026 411 E CA 0.333 56.666 56.400 -0.111 0.000 0.862 411 E CB -0.466 29.087 29.700 -0.246 0.000 0.799 411 E HN 0.354 nan 8.360 nan 0.000 0.518 412 F N 0.732 120.700 119.950 0.030 0.000 2.404 412 F HA 0.267 4.800 4.527 0.010 0.000 0.345 412 F C 0.311 176.071 175.800 -0.067 0.000 1.110 412 F CA -1.109 56.857 58.000 -0.056 0.000 1.130 412 F CB 0.746 39.760 39.000 0.023 0.000 1.129 412 F HN -0.204 nan 8.300 nan 0.000 0.500 413 L N 3.670 124.926 121.223 0.055 0.000 2.375 413 L HA 0.314 4.659 4.340 0.009 0.000 0.271 413 L C -0.808 175.979 176.870 -0.138 0.000 1.107 413 L CA -0.527 54.311 54.840 -0.003 0.000 0.806 413 L CB 0.760 42.777 42.059 -0.071 0.000 1.146 413 L HN 0.564 nan 8.230 nan 0.000 0.447 414 H N 2.615 121.771 119.070 0.143 0.000 2.646 414 H HA 0.531 5.091 4.556 0.007 0.000 0.328 414 H C -1.135 174.240 175.328 0.079 0.000 0.998 414 H CA -0.499 55.636 56.048 0.146 0.000 1.225 414 H CB 1.397 31.254 29.762 0.158 0.000 1.457 414 H HN 0.229 nan 8.280 nan 0.000 0.505 415 L N 3.051 124.355 121.223 0.136 0.000 2.322 415 L HA 0.471 4.816 4.340 0.009 0.000 0.281 415 L C -0.031 176.910 176.870 0.118 0.000 1.014 415 L CA -0.272 54.622 54.840 0.089 0.000 0.815 415 L CB 1.910 43.974 42.059 0.008 0.000 1.247 415 L HN 0.618 nan 8.230 nan 0.000 0.421 416 T N 4.339 118.961 114.554 0.114 0.000 2.833 416 T HA 0.525 4.880 4.350 0.009 0.000 0.297 416 T C -2.611 172.148 174.700 0.097 0.000 1.015 416 T CA -1.096 61.068 62.100 0.107 0.000 0.963 416 T CB 1.749 70.681 68.868 0.106 0.000 0.955 416 T HN 0.290 nan 8.240 nan 0.000 0.449 417 P HA 0.511 nan 4.420 nan 0.000 0.281 417 P C 0.430 177.781 177.300 0.085 0.000 1.281 417 P CA -0.184 62.967 63.100 0.084 0.000 0.811 417 P CB 0.677 32.421 31.700 0.073 0.000 1.154 418 G N -1.477 107.387 108.800 0.107 0.000 2.341 418 G HA2 -0.060 3.905 3.960 0.009 0.000 0.278 418 G HA3 -0.060 3.905 3.960 0.009 0.000 0.278 418 G C -0.620 174.452 174.900 0.286 0.000 1.111 418 G CA -0.266 44.898 45.100 0.107 0.000 0.982 418 G HN 0.477 nan 8.290 nan 0.000 0.502 419 V N 0.492 120.618 119.914 0.354 0.000 2.483 419 V HA 0.724 4.849 4.120 0.009 0.000 0.297 419 V C 0.147 176.333 176.094 0.154 0.000 1.027 419 V CA -0.539 61.911 62.300 0.251 0.000 0.855 419 V CB 1.788 33.702 31.823 0.151 0.000 0.995 419 V HN 0.566 nan 8.190 nan 0.000 0.424 420 Q N 2.279 122.165 119.800 0.144 0.000 2.501 420 Q HA 0.536 4.881 4.340 0.009 0.000 0.288 420 Q C 0.474 176.589 176.000 0.192 0.000 1.051 420 Q CA -0.924 54.942 55.803 0.105 0.000 0.788 420 Q CB 2.967 31.507 28.738 -0.330 0.000 1.469 420 Q HN 0.547 nan 8.270 nan 0.000 0.416 421 L N 0.012 121.321 121.223 0.142 0.000 2.083 421 L HA -0.069 4.276 4.340 0.009 0.000 0.209 421 L C 0.705 177.575 176.870 0.000 0.000 1.083 421 L CA 1.358 56.176 54.840 -0.036 0.000 0.752 421 L CB -0.003 41.935 42.059 -0.203 0.000 0.899 421 L HN 0.595 nan 8.230 nan 0.000 0.433 422 E N 0.442 120.647 120.200 0.007 0.000 2.134 422 E HA 0.411 4.766 4.350 0.009 0.000 0.278 422 E C -0.373 176.264 176.600 0.061 0.000 0.959 422 E CA -0.543 55.869 56.400 0.020 0.000 0.783 422 E CB 1.299 31.002 29.700 0.005 0.000 1.095 422 E HN 0.182 nan 8.360 nan 0.000 0.399 423 A N 3.200 126.068 122.820 0.080 0.000 2.466 423 A HA 0.606 4.931 4.320 0.009 0.000 0.238 423 A C 0.632 178.293 177.584 0.129 0.000 1.074 423 A CA 0.778 52.888 52.037 0.121 0.000 0.774 423 A CB 0.487 19.539 19.000 0.087 0.000 1.015 423 A HN 0.828 nan 8.150 nan 0.000 0.498 424 G N -0.785 108.122 108.800 0.178 0.000 2.398 424 G HA2 0.624 4.589 3.960 0.009 0.000 0.251 424 G HA3 0.624 4.589 3.960 0.009 0.000 0.251 424 G C -0.291 174.738 174.900 0.214 0.000 1.277 424 G CA 0.196 45.404 45.100 0.182 0.000 0.927 424 G HN 2.194 nan 8.290 nan 0.000 0.477 425 G N -0.940 107.998 108.800 0.231 0.000 2.554 425 G HA2 0.696 4.661 3.960 0.009 0.000 0.306 425 G HA3 0.696 4.661 3.960 0.009 0.000 0.306 425 G C -1.518 173.468 174.900 0.143 0.000 1.320 425 G CA 0.824 45.963 45.100 0.065 0.000 0.800 425 G HN 1.304 nan 8.290 nan 0.000 0.481 426 D N -1.867 118.547 120.400 0.024 0.000 2.616 426 D HA 0.326 4.971 4.640 0.009 0.000 0.260 426 D C 0.231 176.541 176.300 0.016 0.000 1.158 426 D CA -0.801 53.237 54.000 0.064 0.000 1.085 426 D CB 0.608 41.453 40.800 0.075 0.000 1.222 426 D HN 0.120 nan 8.370 nan 0.000 0.626 427 N N -1.166 117.544 118.700 0.017 0.000 2.322 427 N HA 0.147 4.892 4.740 0.009 0.000 0.194 427 N C -0.057 175.448 175.510 -0.008 0.000 1.126 427 N CA 0.224 53.277 53.050 0.005 0.000 0.845 427 N CB 0.371 38.864 38.487 0.009 0.000 0.976 427 N HN 0.360 nan 8.380 nan 0.000 0.475 428 L N -0.848 120.364 121.223 -0.018 0.000 3.186 428 L HA 0.329 4.674 4.340 0.009 0.000 0.317 428 L C 0.879 177.724 176.870 -0.043 0.000 1.296 428 L CA -0.317 54.507 54.840 -0.027 0.000 0.870 428 L CB 0.637 42.682 42.059 -0.023 0.000 1.302 428 L HN 0.079 nan 8.230 nan 0.000 0.590 429 G N -0.164 108.605 108.800 -0.051 0.000 2.176 429 G HA2 -0.339 3.626 3.960 0.009 0.000 0.253 429 G HA3 -0.339 3.626 3.960 0.009 0.000 0.253 429 G C 0.284 175.120 174.900 -0.106 0.000 0.979 429 G CA 0.199 45.259 45.100 -0.067 0.000 0.641 429 G HN 0.412 nan 8.290 nan 0.000 0.530 430 Q N 1.163 120.876 119.800 -0.144 0.000 2.337 430 Q HA 0.554 4.899 4.340 0.009 0.000 0.270 430 Q C 0.330 176.110 176.000 -0.367 0.000 1.002 430 Q CA 0.621 56.263 55.803 -0.269 0.000 0.888 430 Q CB 0.303 28.846 28.738 -0.326 0.000 1.222 430 Q HN 0.598 nan 8.270 nan 0.000 0.400 431 Q N 2.716 122.284 119.800 -0.388 0.000 2.342 431 Q HA 0.429 4.774 4.340 0.009 0.000 0.267 431 Q C -1.289 174.460 176.000 -0.419 0.000 1.038 431 Q CA -0.728 54.882 55.803 -0.322 0.000 0.832 431 Q CB 1.601 30.259 28.738 -0.133 0.000 1.323 431 Q HN 0.577 nan 8.270 nan 0.000 0.448 432 Y N 0.683 120.998 120.300 0.026 0.000 2.409 432 Y HA 0.441 4.997 4.550 0.011 0.000 0.339 432 Y C 0.125 176.049 175.900 0.041 0.000 1.033 432 Y CA -0.793 57.330 58.100 0.037 0.000 1.094 432 Y CB 1.609 40.095 38.460 0.044 0.000 1.210 432 Y HN 0.520 nan 8.280 nan 0.000 0.456 433 N N 0.023 118.858 118.700 0.225 0.000 2.321 433 N HA 0.361 5.107 4.740 0.009 0.000 0.290 433 N C -1.080 174.521 175.510 0.152 0.000 1.212 433 N CA -0.616 52.523 53.050 0.148 0.000 0.767 433 N CB 2.259 40.806 38.487 0.100 0.000 1.494 433 N HN 0.646 nan 8.380 nan 0.000 0.479 434 S N 0.188 115.956 115.700 0.113 0.000 2.593 434 S HA 0.260 4.736 4.470 0.009 0.000 0.269 434 S C -1.790 172.880 174.600 0.117 0.000 1.334 434 S CA -0.745 57.519 58.200 0.107 0.000 1.015 434 S CB 1.356 64.595 63.200 0.064 0.000 0.912 434 S HN 0.305 nan 8.310 nan 0.000 0.541 435 P HA -0.171 nan 4.420 nan 0.000 0.216 435 P C 1.716 179.078 177.300 0.103 0.000 1.153 435 P CA 1.355 64.538 63.100 0.139 0.000 0.858 435 P CB -0.013 31.779 31.700 0.154 0.000 0.789 436 Q N -0.209 119.635 119.800 0.074 0.000 2.096 436 Q HA -0.271 4.074 4.340 0.009 0.000 0.204 436 Q C 2.225 178.253 176.000 0.048 0.000 0.982 436 Q CA 1.847 57.682 55.803 0.053 0.000 0.850 436 Q CB -0.340 28.419 28.738 0.034 0.000 0.901 436 Q HN 0.068 nan 8.270 nan 0.000 0.422 437 E N -0.503 119.728 120.200 0.051 0.000 2.031 437 E HA -0.146 4.209 4.350 0.009 0.000 0.193 437 E C 1.841 178.470 176.600 0.048 0.000 0.994 437 E CA 1.662 58.089 56.400 0.044 0.000 0.800 437 E CB -0.332 29.397 29.700 0.049 0.000 0.752 437 E HN 0.243 nan 8.360 nan 0.000 0.447 438 V N 0.544 120.499 119.914 0.068 0.000 2.379 438 V HA -0.169 3.956 4.120 0.009 0.000 0.245 438 V C 2.196 178.334 176.094 0.073 0.000 1.044 438 V CA 1.383 63.725 62.300 0.071 0.000 1.036 438 V CB -0.297 31.582 31.823 0.093 0.000 0.664 438 V HN 0.328 nan 8.190 nan 0.000 0.453 439 I N 0.246 120.870 120.570 0.091 0.000 2.385 439 I HA 0.044 4.219 4.170 0.009 0.000 0.244 439 I C 2.545 178.704 176.117 0.070 0.000 1.089 439 I CA 1.722 63.085 61.300 0.106 0.000 1.410 439 I CB -1.916 36.172 38.000 0.146 0.000 1.117 439 I HN 0.326 nan 8.210 nan 0.000 0.429 440 G N 1.251 110.081 108.800 0.051 0.000 2.505 440 G HA2 -0.229 3.736 3.960 0.009 0.000 0.214 440 G HA3 -0.229 3.736 3.960 0.009 0.000 0.214 440 G C 1.761 176.664 174.900 0.004 0.000 1.237 440 G CA 0.728 45.839 45.100 0.017 0.000 0.802 440 G HN 0.217 nan 8.290 nan 0.000 0.549 441 K N 0.129 120.534 120.400 0.009 0.000 2.007 441 K HA 0.132 4.457 4.320 0.009 0.000 0.206 441 K C 2.577 179.174 176.600 -0.005 0.000 1.047 441 K CA 0.782 57.069 56.287 0.000 0.000 0.937 441 K CB -0.158 32.345 32.500 0.005 0.000 0.718 441 K HN 0.126 nan 8.250 nan 0.000 0.438 442 R N -0.645 119.856 120.500 0.002 0.000 2.299 442 R HA 0.124 4.469 4.340 0.009 0.000 0.197 442 R C 0.583 176.864 176.300 -0.032 0.000 0.971 442 R CA 0.646 56.738 56.100 -0.013 0.000 1.030 442 R CB 0.264 30.563 30.300 -0.002 0.000 0.932 442 R HN 0.393 nan 8.270 nan 0.000 0.477 443 G N 1.487 110.280 108.800 -0.011 0.000 2.176 443 G HA2 -0.306 3.659 3.960 0.009 0.000 0.252 443 G HA3 -0.306 3.659 3.960 0.009 0.000 0.252 443 G C 0.106 174.999 174.900 -0.012 0.000 1.024 443 G CA 0.577 45.668 45.100 -0.014 0.000 0.755 443 G HN 0.360 nan 8.290 nan 0.000 0.507 444 S N -1.110 114.607 115.700 0.028 0.000 2.624 444 S HA 0.473 4.949 4.470 0.009 0.000 0.263 444 S C 1.303 176.012 174.600 0.182 0.000 1.287 444 S CA 0.287 58.541 58.200 0.090 0.000 0.990 444 S CB 0.668 63.933 63.200 0.108 0.000 0.950 444 S HN 0.228 nan 8.310 nan 0.000 0.561 445 D N 0.853 121.399 120.400 0.243 0.000 2.269 445 D HA 0.268 4.913 4.640 0.009 0.000 0.220 445 D C 0.066 176.469 176.300 0.172 0.000 0.962 445 D CA 0.929 55.099 54.000 0.283 0.000 0.884 445 D CB 0.173 41.136 40.800 0.270 0.000 1.023 445 D HN 0.408 nan 8.370 nan 0.000 0.484 446 I N 1.622 122.259 120.570 0.112 0.000 2.545 446 I HA 0.251 4.427 4.170 0.009 0.000 0.292 446 I C -0.312 175.859 176.117 0.091 0.000 1.040 446 I CA -1.029 60.308 61.300 0.061 0.000 1.068 446 I CB 2.757 40.754 38.000 -0.005 0.000 1.251 446 I HN -0.148 nan 8.210 nan 0.000 0.424 447 I N 4.299 124.926 120.570 0.096 0.000 2.396 447 I HA 0.536 4.711 4.170 0.009 0.000 0.292 447 I C -0.742 175.407 176.117 0.053 0.000 0.999 447 I CA -0.285 61.070 61.300 0.092 0.000 1.310 447 I CB 1.033 39.106 38.000 0.121 0.000 1.404 447 I HN 0.384 nan 8.210 nan 0.000 0.496 448 I N 6.648 127.248 120.570 0.050 0.000 2.321 448 I HA 0.417 4.592 4.170 0.009 0.000 0.291 448 I C -0.624 175.477 176.117 -0.027 0.000 0.998 448 I CA -0.724 60.588 61.300 0.021 0.000 1.227 448 I CB 1.726 39.763 38.000 0.060 0.000 1.368 448 I HN 0.398 nan 8.210 nan 0.000 0.466 449 V N 5.757 125.607 119.914 -0.107 0.000 2.525 449 V HA 0.539 4.664 4.120 0.009 0.000 0.299 449 V C 0.500 176.481 176.094 -0.188 0.000 1.034 449 V CA -0.345 61.822 62.300 -0.221 0.000 0.863 449 V CB 1.325 32.834 31.823 -0.523 0.000 0.999 449 V HN 0.942 nan 8.190 nan 0.000 0.423 450 G N 3.171 111.893 108.800 -0.130 0.000 2.601 450 G HA2 0.119 4.084 3.960 0.009 0.000 0.214 450 G HA3 0.119 4.084 3.960 0.009 0.000 0.214 450 G C 1.085 175.921 174.900 -0.107 0.000 2.067 450 G CA -0.133 44.912 45.100 -0.092 0.000 0.774 450 G HN 0.541 nan 8.290 nan 0.000 0.729 451 R N 0.281 120.746 120.500 -0.059 0.000 2.133 451 R HA -0.099 4.247 4.340 0.009 0.000 0.247 451 R C 2.655 178.890 176.300 -0.108 0.000 1.151 451 R CA 1.339 57.404 56.100 -0.060 0.000 0.971 451 R CB -0.643 29.652 30.300 -0.008 0.000 0.866 451 R HN 0.405 nan 8.270 nan 0.000 0.447 452 G N 0.563 109.246 108.800 -0.195 0.000 2.475 452 G HA2 -0.241 3.724 3.960 0.009 0.000 0.220 452 G HA3 -0.241 3.724 3.960 0.009 0.000 0.220 452 G C 1.348 176.211 174.900 -0.062 0.000 1.125 452 G CA 0.898 45.905 45.100 -0.155 0.000 0.755 452 G HN 0.239 nan 8.290 nan 0.000 0.565 453 I N 0.713 121.179 120.570 -0.172 0.000 2.685 453 I HA 0.102 4.277 4.170 0.009 0.000 0.251 453 I C 2.619 178.708 176.117 -0.046 0.000 1.102 453 I CA 0.387 61.643 61.300 -0.073 0.000 1.442 453 I CB -0.135 37.788 38.000 -0.129 0.000 1.194 453 I HN 0.216 nan 8.210 nan 0.000 0.448 454 I N -1.601 118.930 120.570 -0.064 0.000 2.493 454 I HA -0.134 4.041 4.170 0.009 0.000 0.254 454 I C 2.073 178.174 176.117 -0.027 0.000 1.160 454 I CA 1.366 62.640 61.300 -0.044 0.000 1.445 454 I CB -0.492 37.481 38.000 -0.045 0.000 1.086 454 I HN 0.012 nan 8.210 nan 0.000 0.433 455 S N 1.340 117.026 115.700 -0.024 0.000 2.522 455 S HA 0.317 4.792 4.470 0.009 0.000 0.227 455 S C 1.286 175.882 174.600 -0.006 0.000 0.986 455 S CA 0.387 58.579 58.200 -0.013 0.000 0.929 455 S CB -0.340 62.852 63.200 -0.013 0.000 0.769 455 S HN 0.630 nan 8.310 nan 0.000 0.529 456 A N 1.170 123.990 122.820 -0.001 0.000 2.425 456 A HA 0.654 4.979 4.320 0.009 0.000 0.242 456 A C 1.565 179.150 177.584 0.001 0.000 1.077 456 A CA 0.258 52.300 52.037 0.007 0.000 0.781 456 A CB -0.044 18.968 19.000 0.021 0.000 1.020 456 A HN 0.322 nan 8.150 nan 0.000 0.494 457 A N 0.901 123.721 122.820 0.001 0.000 1.865 457 A HA -0.057 4.268 4.320 0.009 0.000 0.217 457 A C 1.049 178.632 177.584 -0.003 0.000 1.191 457 A CA 1.993 54.029 52.037 -0.002 0.000 0.623 457 A CB -0.332 18.667 19.000 -0.001 0.000 0.826 457 A HN 0.803 nan 8.150 nan 0.000 0.444 458 D N -1.528 118.871 120.400 -0.001 0.000 2.473 458 D HA 0.440 5.085 4.640 0.009 0.000 0.226 458 D C 0.819 177.119 176.300 0.000 0.000 1.089 458 D CA -0.421 53.578 54.000 -0.002 0.000 0.883 458 D CB 0.726 41.525 40.800 -0.002 0.000 1.029 458 D HN 0.035 nan 8.370 nan 0.000 0.517 459 R N 2.073 122.569 120.500 -0.007 0.000 2.189 459 R HA -0.008 4.337 4.340 0.009 0.000 0.223 459 R C 1.710 178.004 176.300 -0.010 0.000 1.092 459 R CA 0.407 56.501 56.100 -0.010 0.000 0.989 459 R CB -0.219 30.065 30.300 -0.026 0.000 0.876 459 R HN 0.395 nan 8.270 nan 0.000 0.457 460 L N 1.027 122.241 121.223 -0.015 0.000 2.027 460 L HA -0.102 4.243 4.340 0.009 0.000 0.206 460 L C 2.077 178.945 176.870 -0.003 0.000 1.074 460 L CA 1.919 56.747 54.840 -0.019 0.000 0.745 460 L CB -0.695 41.350 42.059 -0.025 0.000 0.898 460 L HN 0.266 nan 8.230 nan 0.000 0.433 461 E N -0.417 119.784 120.200 0.002 0.000 2.058 461 E HA -0.265 4.090 4.350 0.009 0.000 0.194 461 E C 2.021 178.637 176.600 0.026 0.000 0.997 461 E CA 1.368 57.773 56.400 0.007 0.000 0.801 461 E CB -0.182 29.519 29.700 0.003 0.000 0.746 461 E HN 0.585 nan 8.360 nan 0.000 0.450 462 A N 1.366 124.214 122.820 0.046 0.000 1.883 462 A HA -0.124 4.201 4.320 0.009 0.000 0.217 462 A C 2.450 180.146 177.584 0.187 0.000 1.186 462 A CA 2.066 54.172 52.037 0.115 0.000 0.624 462 A CB -0.889 18.187 19.000 0.127 0.000 0.822 462 A HN 0.448 nan 8.150 nan 0.000 0.444 463 A N -0.598 122.284 122.820 0.103 0.000 1.908 463 A HA -0.174 4.151 4.320 0.009 0.000 0.218 463 A C 1.976 179.615 177.584 0.091 0.000 1.181 463 A CA 1.766 53.855 52.037 0.087 0.000 0.627 463 A CB -0.454 18.545 19.000 -0.001 0.000 0.818 463 A HN 0.468 nan 8.150 nan 0.000 0.445 464 E N -0.738 119.491 120.200 0.047 0.000 2.077 464 E HA -0.197 4.159 4.350 0.009 0.000 0.193 464 E C 2.014 178.636 176.600 0.036 0.000 0.989 464 E CA 1.228 57.646 56.400 0.029 0.000 0.800 464 E CB -0.407 29.296 29.700 0.006 0.000 0.746 464 E HN 0.738 nan 8.360 nan 0.000 0.452 465 M N -0.458 119.154 119.600 0.021 0.000 2.086 465 M HA -0.219 4.266 4.480 0.009 0.000 0.261 465 M C 1.956 178.213 176.300 -0.072 0.000 1.067 465 M CA 1.583 56.852 55.300 -0.052 0.000 1.116 465 M CB -0.204 32.321 32.600 -0.126 0.000 1.348 465 M HN 0.066 nan 8.290 nan 0.000 0.407 466 Y N -0.220 120.090 120.300 0.015 0.000 2.242 466 Y HA -0.201 4.354 4.550 0.008 0.000 0.291 466 Y C 2.659 178.594 175.900 0.059 0.000 1.137 466 Y CA 1.902 60.020 58.100 0.030 0.000 1.181 466 Y CB -0.546 37.921 38.460 0.012 0.000 0.989 466 Y HN 0.292 nan 8.280 nan 0.000 0.527 467 R N 0.900 121.510 120.500 0.184 0.000 2.073 467 R HA -0.189 4.156 4.340 0.009 0.000 0.234 467 R C 1.957 178.368 176.300 0.186 0.000 1.134 467 R CA 1.916 58.105 56.100 0.149 0.000 0.952 467 R CB -0.127 30.212 30.300 0.064 0.000 0.850 467 R HN 0.251 nan 8.270 nan 0.000 0.433 468 K N -0.030 120.450 120.400 0.134 0.000 2.057 468 K HA -0.071 4.254 4.320 0.009 0.000 0.207 468 K C 2.145 178.856 176.600 0.186 0.000 1.049 468 K CA 1.348 57.733 56.287 0.162 0.000 0.931 468 K CB -0.159 32.395 32.500 0.090 0.000 0.714 468 K HN 0.234 nan 8.250 nan 0.000 0.440 469 A N 1.665 124.556 122.820 0.117 0.000 1.877 469 A HA -0.149 4.177 4.320 0.009 0.000 0.216 469 A C 2.417 180.099 177.584 0.163 0.000 1.186 469 A CA 1.985 54.080 52.037 0.097 0.000 0.620 469 A CB -0.858 18.150 19.000 0.012 0.000 0.822 469 A HN 0.333 nan 8.150 nan 0.000 0.443 470 A N -1.745 121.205 122.820 0.217 0.000 1.933 470 A HA -0.162 4.163 4.320 0.009 0.000 0.218 470 A C 2.131 179.916 177.584 0.336 0.000 1.175 470 A CA 1.300 53.489 52.037 0.253 0.000 0.628 470 A CB -0.792 18.362 19.000 0.257 0.000 0.814 470 A HN 0.845 nan 8.150 nan 0.000 0.444 471 W N 0.814 122.221 121.300 0.178 0.000 2.407 471 W HA -0.106 4.559 4.660 0.009 0.000 0.305 471 W C 1.781 178.448 176.519 0.247 0.000 1.196 471 W CA 1.624 59.120 57.345 0.252 0.000 1.311 471 W CB -0.046 29.531 29.460 0.195 0.000 1.135 471 W HN 0.381 nan 8.180 nan 0.000 0.514 472 E N 0.588 120.953 120.200 0.274 0.000 2.110 472 E HA -0.182 4.173 4.350 0.009 0.000 0.193 472 E C 2.231 178.839 176.600 0.014 0.000 0.988 472 E CA 1.438 57.902 56.400 0.107 0.000 0.804 472 E CB -0.925 28.849 29.700 0.123 0.000 0.745 472 E HN 0.288 nan 8.360 nan 0.000 0.458 473 A N 0.919 123.776 122.820 0.061 0.000 1.940 473 A HA -0.229 4.097 4.320 0.009 0.000 0.219 473 A C 2.139 179.725 177.584 0.004 0.000 1.176 473 A CA 1.703 53.763 52.037 0.038 0.000 0.631 473 A CB -0.814 18.236 19.000 0.083 0.000 0.814 473 A HN 0.425 nan 8.150 nan 0.000 0.446 474 Y N 0.279 120.495 120.300 -0.141 0.000 2.220 474 Y HA -0.037 4.517 4.550 0.008 0.000 0.291 474 Y C 1.799 177.481 175.900 -0.363 0.000 1.129 474 Y CA 1.483 59.429 58.100 -0.256 0.000 1.161 474 Y CB -0.388 37.881 38.460 -0.318 0.000 0.997 474 Y HN 0.173 nan 8.280 nan 0.000 0.522 475 L N 0.452 121.238 121.223 -0.729 0.000 2.042 475 L HA -0.235 4.110 4.340 0.009 0.000 0.210 475 L C 2.890 179.505 176.870 -0.426 0.000 1.076 475 L CA 1.682 56.096 54.840 -0.709 0.000 0.749 475 L CB -1.021 40.791 42.059 -0.412 0.000 0.893 475 L HN 0.469 nan 8.230 nan 0.000 0.432 476 S N 1.365 116.907 115.700 -0.264 0.000 2.353 476 S HA -0.296 4.179 4.470 0.009 0.000 0.222 476 S C 2.052 176.544 174.600 -0.180 0.000 1.035 476 S CA 1.592 59.691 58.200 -0.168 0.000 1.025 476 S CB -0.579 62.563 63.200 -0.096 0.000 0.902 476 S HN 0.578 nan 8.310 nan 0.000 0.440 477 R N 0.278 120.663 120.500 -0.192 0.000 2.235 477 R HA 0.211 4.556 4.340 0.009 0.000 0.213 477 R C 2.092 178.267 176.300 -0.208 0.000 1.059 477 R CA 0.795 56.800 56.100 -0.158 0.000 0.997 477 R CB -0.580 29.658 30.300 -0.104 0.000 0.884 477 R HN 0.382 nan 8.270 nan 0.000 0.462 478 L N 0.895 121.914 121.223 -0.340 0.000 2.093 478 L HA 0.139 4.484 4.340 0.009 0.000 0.208 478 L C 1.094 177.827 176.870 -0.228 0.000 1.085 478 L CA 2.153 56.780 54.840 -0.355 0.000 0.755 478 L CB -0.792 40.911 42.059 -0.593 0.000 0.904 478 L HN 0.631 nan 8.230 nan 0.000 0.435 479 G N 0.000 108.678 108.800 -0.204 0.000 5.446 479 G HA2 0.000 3.965 3.960 0.009 0.000 0.244 479 G HA3 0.000 3.965 3.960 0.009 0.000 0.244 479 G CA 0.000 45.018 45.100 -0.137 0.000 0.502 479 G HN 0.000 nan 8.290 nan 0.000 0.925