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 3k62_1_A DATA FIRST_RESID 168 DATA SEQUENCE LPTWSLDSNG EMRSRLSLSE VLDSGDLMKF AVDKTGCQFL EKAVKGSLTS DATA SEQUENCE YQKFQLFEQV IGRKDDFLKL STNIFGNYLV QSVIGISLAT NDDGYTKRQE DATA SEQUENCE KLKNFISSQM TDMCLDKFAC RVIQSSLQNM DLSLACKLVQ ALPRDARLIA DATA SEQUENCE ICVDQNANHV IQKVVAVIPL KNWEFIVDFV ATPEHLRQIC SDKYGCRVVQ DATA SEQUENCE TIIEKLTADS MNVDLTSAAQ NLRERALQRL MTSVTNRcQE LATNEYANYI DATA SEQUENCE IQHIVSNDDL AVYRECIIEK cLMRNLLSLS QEKFASHVVE KAFLHAPLEL DATA SEQUENCE LAEMMDEIFD GYIPHPDTGK DALDIMMFHQ FGNYVVQCML TICCDAVSGR DATA SEQUENCE RQTKEGGYDH AISFQDWLKK LHSRVTKERH RLSRFSSGKK MIETLANLRS 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 168 L HA 0.000 nan 4.340 nan 0.000 0.249 168 L C 0.000 176.608 176.870 -0.437 0.000 1.165 168 L CA 0.000 54.524 54.840 -0.527 0.000 0.813 168 L CB 0.000 41.677 42.059 -0.636 0.000 0.961 169 P HA -0.018 nan 4.420 nan 0.000 0.266 169 P C 0.542 177.575 177.300 -0.444 0.000 1.195 169 P CA 0.098 62.971 63.100 -0.377 0.000 0.768 169 P CB 1.091 32.545 31.700 -0.409 0.000 0.838 170 T N 2.000 116.436 114.554 -0.196 0.000 2.759 170 T HA -0.132 4.217 4.350 -0.002 0.000 0.269 170 T C 1.509 176.154 174.700 -0.092 0.000 1.042 170 T CA 1.449 63.475 62.100 -0.124 0.000 1.140 170 T CB -0.591 68.265 68.868 -0.020 0.000 0.864 170 T HN 0.635 nan 8.240 nan 0.000 0.455 171 W N 1.703 123.007 121.300 0.006 0.000 2.359 171 W HA -0.067 4.592 4.660 -0.002 0.000 0.275 171 W C 1.736 178.270 176.519 0.026 0.000 1.217 171 W CA 1.062 58.419 57.345 0.019 0.000 1.196 171 W CB -1.091 28.390 29.460 0.035 0.000 1.129 171 W HN 0.519 nan 8.180 nan 0.000 0.566 172 S N 0.151 115.457 115.700 -0.657 0.000 2.556 172 S HA 0.284 4.753 4.470 -0.002 0.000 0.216 172 S C 0.477 174.891 174.600 -0.311 0.000 0.970 172 S CA -0.433 57.378 58.200 -0.649 0.000 0.912 172 S CB -0.598 61.950 63.200 -1.088 0.000 0.790 172 S HN 0.177 nan 8.310 nan 0.000 0.504 173 L N 2.459 123.548 121.223 -0.223 0.000 2.331 173 L HA 0.553 4.892 4.340 -0.002 0.000 0.275 173 L C -0.043 176.779 176.870 -0.080 0.000 1.022 173 L CA -1.105 53.641 54.840 -0.158 0.000 0.812 173 L CB 1.314 43.276 42.059 -0.162 0.000 1.257 173 L HN 0.244 nan 8.230 nan 0.000 0.435 174 D N -0.296 120.062 120.400 -0.071 0.000 2.478 174 D HA 0.096 4.735 4.640 -0.002 0.000 0.274 174 D C 0.660 176.937 176.300 -0.037 0.000 1.234 174 D CA -0.615 53.360 54.000 -0.042 0.000 1.069 174 D CB 0.494 41.270 40.800 -0.040 0.000 1.113 174 D HN 0.283 nan 8.370 nan 0.000 0.571 175 S N -1.060 114.625 115.700 -0.026 0.000 2.603 175 S HA -0.021 4.447 4.470 -0.002 0.000 0.229 175 S C 0.760 175.343 174.600 -0.028 0.000 0.972 175 S CA -0.058 58.128 58.200 -0.023 0.000 0.935 175 S CB -0.487 62.704 63.200 -0.015 0.000 0.769 175 S HN 0.378 nan 8.310 nan 0.000 0.536 176 N N 0.965 119.644 118.700 -0.035 0.000 2.280 176 N HA 0.147 4.885 4.740 -0.002 0.000 0.192 176 N C 1.055 176.537 175.510 -0.047 0.000 1.109 176 N CA 0.581 53.609 53.050 -0.037 0.000 0.855 176 N CB 0.404 38.868 38.487 -0.037 0.000 0.974 176 N HN 0.423 nan 8.380 nan 0.000 0.482 177 G N 1.265 110.031 108.800 -0.056 0.000 2.225 177 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.264 177 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.264 177 G C -0.251 174.597 174.900 -0.087 0.000 1.060 177 G CA 0.315 45.373 45.100 -0.070 0.000 0.833 177 G HN 0.461 nan 8.290 nan 0.000 0.498 178 E N -1.000 119.146 120.200 -0.092 0.000 2.314 178 E HA 0.558 4.906 4.350 -0.002 0.000 0.272 178 E C 0.599 177.125 176.600 -0.122 0.000 0.884 178 E CA -1.166 55.172 56.400 -0.103 0.000 0.753 178 E CB 0.977 30.630 29.700 -0.079 0.000 1.213 178 E HN 0.271 nan 8.360 nan 0.000 0.432 179 M N 3.628 123.139 119.600 -0.148 0.000 2.290 179 M HA 0.037 4.515 4.480 -0.002 0.000 0.356 179 M C -0.282 175.938 176.300 -0.134 0.000 1.448 179 M CA 0.620 55.818 55.300 -0.169 0.000 0.993 179 M CB 0.237 32.733 32.600 -0.172 0.000 1.934 179 M HN 0.458 nan 8.290 nan 0.000 0.461 180 R N 3.056 123.477 120.500 -0.131 0.000 2.570 180 R HA 0.075 4.414 4.340 -0.002 0.000 0.277 180 R C 0.302 176.532 176.300 -0.116 0.000 1.039 180 R CA 0.036 56.079 56.100 -0.094 0.000 1.065 180 R CB 0.153 30.418 30.300 -0.059 0.000 0.964 180 R HN 0.772 nan 8.270 nan 0.000 0.428 181 S N 1.985 117.638 115.700 -0.079 0.000 2.632 181 S HA 0.246 4.715 4.470 -0.002 0.000 0.267 181 S C 0.708 175.276 174.600 -0.052 0.000 1.276 181 S CA -0.766 57.391 58.200 -0.071 0.000 0.998 181 S CB 1.630 64.809 63.200 -0.036 0.000 0.953 181 S HN 0.890 nan 8.310 nan 0.000 0.547 182 R N -0.866 119.614 120.500 -0.033 0.000 3.854 182 R HA -0.118 4.221 4.340 -0.002 0.000 0.430 182 R C -0.756 175.539 176.300 -0.009 0.000 1.068 182 R CA 0.232 56.332 56.100 -0.001 0.000 1.104 182 R CB -1.417 28.887 30.300 0.006 0.000 1.729 182 R HN 0.667 nan 8.270 nan 0.000 0.533 183 L N 2.224 123.388 121.223 -0.099 0.000 2.456 183 L HA 0.220 4.558 4.340 -0.002 0.000 0.272 183 L C 0.735 177.619 176.870 0.022 0.000 1.189 183 L CA 1.249 56.012 54.840 -0.129 0.000 0.846 183 L CB 1.307 43.095 42.059 -0.451 0.000 1.111 183 L HN 0.374 nan 8.230 nan 0.000 0.475 184 S N 3.551 119.328 115.700 0.128 0.000 2.608 184 S HA 0.264 4.733 4.470 -0.002 0.000 0.291 184 S C 0.809 175.598 174.600 0.315 0.000 1.146 184 S CA -0.775 57.559 58.200 0.224 0.000 1.043 184 S CB 1.691 64.959 63.200 0.114 0.000 1.037 184 S HN 0.558 nan 8.310 nan 0.000 0.520 185 L N 2.752 124.120 121.223 0.242 0.000 2.046 185 L HA 0.000 4.339 4.340 -0.002 0.000 0.208 185 L C 2.389 179.287 176.870 0.047 0.000 1.077 185 L CA 2.059 56.953 54.840 0.091 0.000 0.747 185 L CB -1.282 40.731 42.059 -0.076 0.000 0.896 185 L HN 0.850 nan 8.230 nan 0.000 0.432 186 S N -0.561 115.163 115.700 0.040 0.000 2.382 186 S HA -0.180 4.288 4.470 -0.002 0.000 0.228 186 S C 1.778 176.384 174.600 0.011 0.000 1.027 186 S CA 1.314 59.526 58.200 0.020 0.000 0.991 186 S CB -0.280 62.940 63.200 0.033 0.000 0.823 186 S HN 0.546 nan 8.310 nan 0.000 0.469 187 E N 0.440 120.653 120.200 0.022 0.000 2.058 187 E HA -0.140 4.209 4.350 -0.002 0.000 0.194 187 E C 2.095 178.684 176.600 -0.018 0.000 0.997 187 E CA 1.414 57.792 56.400 -0.036 0.000 0.801 187 E CB -0.194 29.523 29.700 0.028 0.000 0.746 187 E HN 0.279 nan 8.360 nan 0.000 0.450 188 V N 1.409 121.366 119.914 0.072 0.000 2.295 188 V HA -0.255 3.863 4.120 -0.002 0.000 0.246 188 V C 2.344 178.446 176.094 0.014 0.000 1.049 188 V CA 1.450 63.762 62.300 0.021 0.000 1.024 188 V CB -0.454 31.210 31.823 -0.265 0.000 0.648 188 V HN 0.269 nan 8.190 nan 0.000 0.447 189 L N -0.160 121.054 121.223 -0.015 0.000 2.046 189 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 189 L C 2.310 179.177 176.870 -0.006 0.000 1.077 189 L CA 1.592 56.416 54.840 -0.027 0.000 0.747 189 L CB -0.722 41.292 42.059 -0.074 0.000 0.896 189 L HN 0.336 nan 8.230 nan 0.000 0.432 190 D N -0.647 119.747 120.400 -0.010 0.000 2.224 190 D HA -0.123 4.515 4.640 -0.002 0.000 0.205 190 D C 2.380 178.662 176.300 -0.031 0.000 0.965 190 D CA 1.450 55.446 54.000 -0.007 0.000 0.852 190 D CB 0.003 40.785 40.800 -0.029 0.000 0.947 190 D HN 0.324 nan 8.370 nan 0.000 0.494 191 S N -0.747 114.927 115.700 -0.044 0.000 2.453 191 S HA 0.080 4.548 4.470 -0.002 0.000 0.231 191 S C 1.904 176.548 174.600 0.073 0.000 1.005 191 S CA 1.080 59.245 58.200 -0.057 0.000 0.949 191 S CB -0.053 63.158 63.200 0.017 0.000 0.774 191 S HN 0.301 nan 8.310 nan 0.000 0.510 192 G N 1.066 109.926 108.800 0.101 0.000 2.159 192 G HA2 -0.213 3.746 3.960 -0.002 0.000 0.256 192 G HA3 -0.213 3.746 3.960 -0.002 0.000 0.256 192 G C 0.263 175.269 174.900 0.177 0.000 0.977 192 G CA 0.402 45.572 45.100 0.116 0.000 0.652 192 G HN 0.561 nan 8.290 nan 0.000 0.531 193 D N -0.274 120.294 120.400 0.281 0.000 2.368 193 D HA 0.188 4.827 4.640 -0.002 0.000 0.218 193 D C 2.308 178.849 176.300 0.402 0.000 1.112 193 D CA 0.065 54.284 54.000 0.365 0.000 0.834 193 D CB 0.339 41.483 40.800 0.573 0.000 0.953 193 D HN 0.457 nan 8.370 nan 0.000 0.505 194 L N 0.368 121.757 121.223 0.277 0.000 2.051 194 L HA -0.220 4.118 4.340 -0.002 0.000 0.214 194 L C 2.018 179.040 176.870 0.253 0.000 1.076 194 L CA 1.236 56.221 54.840 0.241 0.000 0.758 194 L CB -0.096 42.031 42.059 0.114 0.000 0.890 194 L HN -0.039 nan 8.230 nan 0.000 0.433 195 M N -0.501 119.207 119.600 0.180 0.000 2.279 195 M HA -0.202 4.277 4.480 -0.002 0.000 0.264 195 M C 2.112 178.485 176.300 0.120 0.000 1.062 195 M CA 1.620 56.997 55.300 0.128 0.000 1.099 195 M CB -0.853 31.799 32.600 0.087 0.000 1.394 195 M HN 0.315 nan 8.290 nan 0.000 0.426 196 K N -0.746 119.734 120.400 0.133 0.000 2.103 196 K HA -0.063 4.255 4.320 -0.002 0.000 0.204 196 K C 1.880 178.462 176.600 -0.030 0.000 1.052 196 K CA 1.071 57.368 56.287 0.017 0.000 0.945 196 K CB -0.176 32.285 32.500 -0.065 0.000 0.722 196 K HN 0.169 nan 8.250 nan 0.000 0.443 197 F N 1.103 121.062 119.950 0.015 0.000 2.146 197 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 197 F C 2.465 178.280 175.800 0.025 0.000 1.096 197 F CA 1.041 59.049 58.000 0.013 0.000 1.275 197 F CB -0.301 38.740 39.000 0.067 0.000 1.008 197 F HN 0.013 nan 8.300 nan 0.000 0.480 198 A N -0.121 122.842 122.820 0.239 0.000 2.067 198 A HA -0.076 4.243 4.320 -0.002 0.000 0.219 198 A C 1.914 179.588 177.584 0.152 0.000 1.158 198 A CA 1.608 53.744 52.037 0.165 0.000 0.661 198 A CB -1.075 18.004 19.000 0.133 0.000 0.801 198 A HN 0.288 nan 8.150 nan 0.000 0.452 199 V N -2.422 117.571 119.914 0.130 0.000 3.444 199 V HA 0.265 4.384 4.120 -0.002 0.000 0.308 199 V C -0.087 176.145 176.094 0.229 0.000 1.371 199 V CA 0.320 62.724 62.300 0.173 0.000 1.141 199 V CB -0.666 31.207 31.823 0.084 0.000 1.037 199 V HN 0.346 nan 8.190 nan 0.000 0.433 200 D N 0.247 120.684 120.400 0.062 0.000 2.192 200 D HA 0.284 4.922 4.640 -0.002 0.000 0.246 200 D C 1.096 177.112 176.300 -0.474 0.000 1.042 200 D CA -0.540 53.394 54.000 -0.111 0.000 0.847 200 D CB 2.221 42.925 40.800 -0.160 0.000 1.186 200 D HN 0.068 nan 8.370 nan 0.000 0.461 201 K N 1.406 121.291 120.400 -0.859 0.000 1.991 201 K HA -0.174 4.145 4.320 -0.002 0.000 0.212 201 K C 1.347 177.603 176.600 -0.573 0.000 1.049 201 K CA 1.892 57.398 56.287 -1.301 0.000 0.932 201 K CB -0.082 31.898 32.500 -0.866 0.000 0.717 201 K HN 0.504 nan 8.250 nan 0.000 0.441 202 T N -0.238 114.120 114.554 -0.326 0.000 2.777 202 T HA -0.075 4.274 4.350 -0.002 0.000 0.266 202 T C 1.756 176.425 174.700 -0.051 0.000 1.040 202 T CA 1.291 63.292 62.100 -0.164 0.000 1.141 202 T CB -0.487 68.300 68.868 -0.135 0.000 0.868 202 T HN 0.548 nan 8.240 nan 0.000 0.444 203 G N -0.128 108.647 108.800 -0.042 0.000 2.402 203 G HA2 -0.227 3.732 3.960 -0.002 0.000 0.216 203 G HA3 -0.227 3.732 3.960 -0.002 0.000 0.216 203 G C 1.953 176.994 174.900 0.236 0.000 1.162 203 G CA 0.909 46.133 45.100 0.206 0.000 0.777 203 G HN 0.559 nan 8.290 nan 0.000 0.539 204 C N -0.188 119.137 119.300 0.041 0.000 2.450 204 C HA 0.065 4.524 4.460 -0.002 0.000 0.279 204 C C 2.750 177.741 174.990 0.002 0.000 1.335 204 C CA 1.326 60.368 59.018 0.039 0.000 1.749 204 C CB -0.785 26.962 27.740 0.013 0.000 1.963 204 C HN 0.600 nan 8.230 nan 0.000 0.501 205 Q N -0.721 119.049 119.800 -0.050 0.000 2.096 205 Q HA -0.252 4.086 4.340 -0.002 0.000 0.204 205 Q C 2.016 178.033 176.000 0.028 0.000 0.982 205 Q CA 2.274 58.052 55.803 -0.043 0.000 0.850 205 Q CB -0.443 28.254 28.738 -0.068 0.000 0.901 205 Q HN 0.751 nan 8.270 nan 0.000 0.422 206 F N 0.767 120.696 119.950 -0.035 0.000 2.075 206 F HA -0.207 4.318 4.527 -0.003 0.000 0.297 206 F C 1.699 177.486 175.800 -0.022 0.000 1.113 206 F CA 1.482 59.471 58.000 -0.017 0.000 1.218 206 F CB -0.418 38.589 39.000 0.012 0.000 0.984 206 F HN 0.057 nan 8.300 nan 0.000 0.472 207 L N 0.158 121.228 121.223 -0.254 0.000 2.042 207 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 207 L C 2.637 179.355 176.870 -0.254 0.000 1.076 207 L CA 1.527 56.159 54.840 -0.347 0.000 0.749 207 L CB -0.860 41.150 42.059 -0.082 0.000 0.893 207 L HN 0.166 nan 8.230 nan 0.000 0.432 208 E N 0.188 120.309 120.200 -0.132 0.000 2.085 208 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 208 E C 2.132 178.665 176.600 -0.111 0.000 0.994 208 E CA 1.243 57.593 56.400 -0.083 0.000 0.801 208 E CB 0.009 29.681 29.700 -0.047 0.000 0.743 208 E HN 0.203 nan 8.360 nan 0.000 0.453 209 K N 0.709 121.022 120.400 -0.146 0.000 2.062 209 K HA 0.030 4.349 4.320 -0.002 0.000 0.205 209 K C 1.871 178.365 176.600 -0.177 0.000 1.051 209 K CA 1.250 57.462 56.287 -0.126 0.000 0.941 209 K CB -0.483 31.964 32.500 -0.089 0.000 0.719 209 K HN 0.054 nan 8.250 nan 0.000 0.440 210 A N 0.332 122.951 122.820 -0.334 0.000 1.940 210 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 210 A C 2.062 179.519 177.584 -0.211 0.000 1.176 210 A CA 1.999 53.824 52.037 -0.352 0.000 0.631 210 A CB -0.903 17.688 19.000 -0.682 0.000 0.814 210 A HN 0.247 nan 8.150 nan 0.000 0.446 211 V N -3.209 116.596 119.914 -0.181 0.000 3.573 211 V HA 0.083 4.202 4.120 -0.002 0.000 0.270 211 V C 1.423 177.481 176.094 -0.061 0.000 1.221 211 V CA 1.656 63.891 62.300 -0.108 0.000 1.163 211 V CB -0.625 31.149 31.823 -0.081 0.000 0.847 211 V HN 0.456 nan 8.190 nan 0.000 0.468 212 K N 1.145 121.508 120.400 -0.061 0.000 2.426 212 K HA 0.300 4.618 4.320 -0.002 0.000 0.193 212 K C 1.290 177.873 176.600 -0.028 0.000 1.028 212 K CA 0.508 56.776 56.287 -0.032 0.000 1.047 212 K CB 0.352 32.835 32.500 -0.028 0.000 0.821 212 K HN 0.658 nan 8.250 nan 0.000 0.513 213 G N 0.299 109.074 108.800 -0.042 0.000 2.531 213 G HA2 0.133 4.091 3.960 -0.002 0.000 0.281 213 G HA3 0.133 4.091 3.960 -0.002 0.000 0.281 213 G C -0.598 174.289 174.900 -0.022 0.000 1.382 213 G CA -0.609 44.473 45.100 -0.030 0.000 1.045 213 G HN 0.001 nan 8.290 nan 0.000 0.533 214 S N -0.442 115.249 115.700 -0.015 0.000 2.533 214 S HA 0.316 4.785 4.470 -0.002 0.000 0.282 214 S C -0.137 174.452 174.600 -0.018 0.000 1.304 214 S CA 0.039 58.234 58.200 -0.009 0.000 1.063 214 S CB 0.184 63.382 63.200 -0.003 0.000 0.881 214 S HN 0.326 nan 8.310 nan 0.000 0.493 215 L N 2.992 124.205 121.223 -0.016 0.000 2.365 215 L HA 0.468 4.807 4.340 -0.002 0.000 0.273 215 L C 0.794 177.656 176.870 -0.012 0.000 1.000 215 L CA -0.909 53.913 54.840 -0.029 0.000 0.819 215 L CB 1.986 44.012 42.059 -0.055 0.000 1.284 215 L HN 0.649 nan 8.230 nan 0.000 0.418 216 T N -1.904 112.647 114.554 -0.005 0.000 2.868 216 T HA 0.048 4.397 4.350 -0.002 0.000 0.292 216 T C 1.249 175.963 174.700 0.022 0.000 1.028 216 T CA -0.025 62.086 62.100 0.019 0.000 1.059 216 T CB 1.593 70.485 68.868 0.040 0.000 0.991 216 T HN 0.603 nan 8.240 nan 0.000 0.531 217 S N 0.490 116.220 115.700 0.050 0.000 2.372 217 S HA -0.227 4.242 4.470 -0.002 0.000 0.227 217 S C 1.616 176.281 174.600 0.108 0.000 1.044 217 S CA 1.589 59.835 58.200 0.075 0.000 1.050 217 S CB -0.964 62.285 63.200 0.083 0.000 0.901 217 S HN 0.774 nan 8.310 nan 0.000 0.447 218 Y N 1.795 122.082 120.300 -0.022 0.000 2.242 218 Y HA -0.009 4.540 4.550 -0.002 0.000 0.291 218 Y C 2.408 178.314 175.900 0.011 0.000 1.137 218 Y CA 1.826 59.921 58.100 -0.008 0.000 1.181 218 Y CB -0.684 37.749 38.460 -0.045 0.000 0.989 218 Y HN 0.418 nan 8.280 nan 0.000 0.527 219 Q N 0.059 119.813 119.800 -0.078 0.000 2.096 219 Q HA -0.227 4.112 4.340 -0.002 0.000 0.204 219 Q C 2.156 177.977 176.000 -0.298 0.000 0.982 219 Q CA 2.010 57.699 55.803 -0.189 0.000 0.850 219 Q CB -0.164 28.512 28.738 -0.104 0.000 0.901 219 Q HN 0.454 nan 8.270 nan 0.000 0.422 220 K N 0.073 120.281 120.400 -0.321 0.000 2.026 220 K HA -0.171 4.147 4.320 -0.002 0.000 0.208 220 K C 1.904 177.892 176.600 -1.020 0.000 1.048 220 K CA 1.291 57.154 56.287 -0.707 0.000 0.929 220 K CB -0.322 31.832 32.500 -0.576 0.000 0.713 220 K HN 0.102 nan 8.250 nan 0.000 0.439 221 F N 2.714 122.303 119.950 -0.602 0.000 2.091 221 F HA -0.284 4.242 4.527 -0.001 0.000 0.299 221 F C 2.335 177.944 175.800 -0.318 0.000 1.103 221 F CA 1.712 59.521 58.000 -0.318 0.000 1.228 221 F CB -0.093 38.846 39.000 -0.102 0.000 0.984 221 F HN 0.070 nan 8.300 nan 0.000 0.477 222 Q N 0.034 119.648 119.800 -0.309 0.000 2.079 222 Q HA -0.188 4.151 4.340 -0.002 0.000 0.200 222 Q C 2.358 178.218 176.000 -0.233 0.000 0.974 222 Q CA 1.891 57.516 55.803 -0.296 0.000 0.840 222 Q CB -0.373 28.144 28.738 -0.369 0.000 0.898 222 Q HN 0.468 nan 8.270 nan 0.000 0.430 223 L N -0.293 120.761 121.223 -0.283 0.000 2.046 223 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 223 L C 2.196 179.045 176.870 -0.034 0.000 1.077 223 L CA 0.954 55.690 54.840 -0.173 0.000 0.747 223 L CB -0.415 41.512 42.059 -0.220 0.000 0.896 223 L HN 0.190 nan 8.230 nan 0.000 0.432 224 F N 0.330 120.201 119.950 -0.132 0.000 2.126 224 F HA -0.213 4.312 4.527 -0.003 0.000 0.299 224 F C 2.586 178.282 175.800 -0.173 0.000 1.096 224 F CA 1.095 59.001 58.000 -0.156 0.000 1.255 224 F CB -0.952 37.918 39.000 -0.216 0.000 0.997 224 F HN 0.152 nan 8.300 nan 0.000 0.479 225 E N -0.388 119.767 120.200 -0.075 0.000 2.072 225 E HA -0.191 4.157 4.350 -0.002 0.000 0.191 225 E C 2.122 178.719 176.600 -0.004 0.000 0.985 225 E CA 1.150 57.488 56.400 -0.102 0.000 0.801 225 E CB -0.189 29.396 29.700 -0.190 0.000 0.750 225 E HN 0.536 nan 8.360 nan 0.000 0.452 226 Q N -0.318 119.482 119.800 0.000 0.000 2.302 226 Q HA -0.008 4.330 4.340 -0.002 0.000 0.202 226 Q C 1.989 178.035 176.000 0.077 0.000 0.936 226 Q CA 0.618 56.441 55.803 0.034 0.000 0.886 226 Q CB 0.733 29.481 28.738 0.017 0.000 0.986 226 Q HN 0.118 nan 8.270 nan 0.000 0.487 227 V N 0.484 120.458 119.914 0.101 0.000 2.788 227 V HA 0.007 4.126 4.120 -0.002 0.000 0.241 227 V C 1.613 177.859 176.094 0.253 0.000 1.083 227 V CA 0.977 63.367 62.300 0.149 0.000 1.103 227 V CB 0.311 32.213 31.823 0.132 0.000 0.800 227 V HN 0.376 nan 8.190 nan 0.000 0.476 228 I N -2.484 118.220 120.570 0.224 0.000 3.947 228 I HA 0.544 4.712 4.170 -0.002 0.000 0.327 228 I C 1.381 177.594 176.117 0.159 0.000 1.519 228 I CA 0.522 61.958 61.300 0.228 0.000 1.122 228 I CB 0.238 38.304 38.000 0.109 0.000 1.146 228 I HN 0.051 nan 8.210 nan 0.000 0.442 229 G N 2.219 111.125 108.800 0.177 0.000 2.656 229 G HA2 0.156 4.115 3.960 -0.002 0.000 0.211 229 G HA3 0.156 4.115 3.960 -0.002 0.000 0.211 229 G C 0.754 175.811 174.900 0.262 0.000 1.137 229 G CA -0.247 44.938 45.100 0.142 0.000 0.802 229 G HN 0.479 nan 8.290 nan 0.000 0.527 230 R N -0.065 120.551 120.500 0.193 0.000 2.599 230 R HA 0.569 4.908 4.340 -0.002 0.000 0.295 230 R C 0.590 176.724 176.300 -0.278 0.000 0.963 230 R CA -0.739 55.389 56.100 0.047 0.000 0.883 230 R CB 2.002 32.316 30.300 0.024 0.000 1.171 230 R HN -0.040 nan 8.270 nan 0.000 0.450 231 K N 1.684 121.640 120.400 -0.741 0.000 2.032 231 K HA -0.203 4.116 4.320 -0.002 0.000 0.209 231 K C 0.629 177.004 176.600 -0.375 0.000 1.048 231 K CA 2.337 57.964 56.287 -1.100 0.000 0.927 231 K CB 0.017 32.003 32.500 -0.856 0.000 0.712 231 K HN 0.671 nan 8.250 nan 0.000 0.441 232 D N 0.816 121.092 120.400 -0.206 0.000 2.097 232 D HA -0.154 4.485 4.640 -0.002 0.000 0.195 232 D C 1.626 177.890 176.300 -0.060 0.000 0.989 232 D CA 1.216 55.155 54.000 -0.102 0.000 0.827 232 D CB -0.386 40.376 40.800 -0.064 0.000 0.966 232 D HN 0.276 nan 8.370 nan 0.000 0.456 233 D N 0.020 120.402 120.400 -0.030 0.000 2.144 233 D HA -0.116 4.523 4.640 -0.002 0.000 0.200 233 D C 1.801 178.122 176.300 0.035 0.000 0.978 233 D CA 0.247 54.253 54.000 0.010 0.000 0.833 233 D CB -0.498 40.325 40.800 0.038 0.000 0.961 233 D HN 0.149 nan 8.370 nan 0.000 0.470 234 F N 1.379 121.273 119.950 -0.093 0.000 2.095 234 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 234 F C 1.994 177.763 175.800 -0.052 0.000 1.104 234 F CA 1.284 59.254 58.000 -0.050 0.000 1.232 234 F CB -0.343 38.628 39.000 -0.048 0.000 0.987 234 F HN -0.097 nan 8.300 nan 0.000 0.475 235 L N 0.115 121.231 121.223 -0.178 0.000 2.056 235 L HA -0.199 4.139 4.340 -0.002 0.000 0.207 235 L C 2.585 179.333 176.870 -0.202 0.000 1.078 235 L CA 1.700 56.393 54.840 -0.245 0.000 0.749 235 L CB -0.772 41.230 42.059 -0.094 0.000 0.901 235 L HN 0.136 nan 8.230 nan 0.000 0.433 236 K N 0.642 120.966 120.400 -0.126 0.000 2.057 236 K HA -0.161 4.157 4.320 -0.002 0.000 0.207 236 K C 2.102 178.639 176.600 -0.104 0.000 1.049 236 K CA 1.250 57.484 56.287 -0.088 0.000 0.931 236 K CB 0.010 32.481 32.500 -0.048 0.000 0.714 236 K HN 0.234 nan 8.250 nan 0.000 0.440 237 L N 0.131 121.281 121.223 -0.122 0.000 2.131 237 L HA -0.086 4.253 4.340 -0.002 0.000 0.206 237 L C 2.366 179.129 176.870 -0.178 0.000 1.087 237 L CA 0.802 55.576 54.840 -0.109 0.000 0.767 237 L CB -0.306 41.720 42.059 -0.055 0.000 0.917 237 L HN 0.147 nan 8.230 nan 0.000 0.441 238 S N -0.379 115.129 115.700 -0.320 0.000 2.399 238 S HA -0.142 4.327 4.470 -0.002 0.000 0.231 238 S C 1.789 176.289 174.600 -0.166 0.000 1.022 238 S CA 1.854 59.847 58.200 -0.344 0.000 0.983 238 S CB -0.288 62.528 63.200 -0.641 0.000 0.803 238 S HN 0.615 nan 8.310 nan 0.000 0.480 239 T N -0.478 114.001 114.554 -0.125 0.000 3.163 239 T HA 0.182 4.530 4.350 -0.002 0.000 0.252 239 T C 0.164 174.878 174.700 0.024 0.000 1.056 239 T CA -0.392 61.708 62.100 -0.001 0.000 0.947 239 T CB -0.292 68.563 68.868 -0.023 0.000 1.016 239 T HN 0.190 nan 8.240 nan 0.000 0.554 240 N N 0.879 119.500 118.700 -0.132 0.000 2.443 240 N HA 0.275 5.014 4.740 -0.002 0.000 0.295 240 N C 0.908 175.981 175.510 -0.728 0.000 1.076 240 N CA -0.442 52.423 53.050 -0.308 0.000 0.919 240 N CB 1.840 40.218 38.487 -0.182 0.000 1.176 240 N HN 0.177 nan 8.380 nan 0.000 0.487 241 I N 2.591 122.430 120.570 -1.219 0.000 2.264 241 I HA -0.248 3.920 4.170 -0.002 0.000 0.248 241 I C 0.562 176.162 176.117 -0.861 0.000 1.111 241 I CA 1.633 61.887 61.300 -1.744 0.000 1.382 241 I CB 0.077 37.208 38.000 -1.448 0.000 1.060 241 I HN 0.473 nan 8.210 nan 0.000 0.418 242 F N 0.337 120.141 119.950 -0.243 0.000 2.343 242 F HA 0.281 4.808 4.527 -0.001 0.000 0.286 242 F C 2.524 178.348 175.800 0.040 0.000 1.057 242 F CA 0.681 58.662 58.000 -0.031 0.000 1.365 242 F CB -1.559 37.411 39.000 -0.050 0.000 1.114 242 F HN -0.033 nan 8.300 nan 0.000 0.545 243 G N 0.884 109.753 108.800 0.115 0.000 2.462 243 G HA2 -0.347 3.611 3.960 -0.002 0.000 0.220 243 G HA3 -0.347 3.611 3.960 -0.002 0.000 0.220 243 G C 1.330 176.245 174.900 0.025 0.000 1.121 243 G CA 1.276 46.419 45.100 0.071 0.000 0.758 243 G HN 0.530 nan 8.290 nan 0.000 0.559 244 N N -0.767 117.899 118.700 -0.057 0.000 2.223 244 N HA -0.163 4.576 4.740 -0.002 0.000 0.185 244 N C 1.772 177.213 175.510 -0.114 0.000 1.016 244 N CA 1.267 54.240 53.050 -0.127 0.000 0.863 244 N CB -0.566 37.813 38.487 -0.180 0.000 0.983 244 N HN 0.419 nan 8.380 nan 0.000 0.429 245 Y N -0.127 120.175 120.300 0.003 0.000 2.200 245 Y HA -0.021 4.527 4.550 -0.003 0.000 0.290 245 Y C 2.165 178.079 175.900 0.024 0.000 1.137 245 Y CA 0.816 58.929 58.100 0.021 0.000 1.163 245 Y CB -0.467 38.012 38.460 0.032 0.000 0.988 245 Y HN 0.142 nan 8.280 nan 0.000 0.518 246 L N -0.645 120.688 121.223 0.183 0.000 2.046 246 L HA -0.142 4.197 4.340 -0.002 0.000 0.208 246 L C 2.159 179.085 176.870 0.094 0.000 1.077 246 L CA 1.331 56.239 54.840 0.113 0.000 0.747 246 L CB -0.819 41.297 42.059 0.094 0.000 0.896 246 L HN 0.041 nan 8.230 nan 0.000 0.432 247 V N -0.376 119.583 119.914 0.074 0.000 2.287 247 V HA -0.353 3.766 4.120 -0.002 0.000 0.248 247 V C 2.566 178.721 176.094 0.102 0.000 1.053 247 V CA 2.123 64.478 62.300 0.091 0.000 1.027 247 V CB -0.672 31.162 31.823 0.018 0.000 0.646 247 V HN 0.566 nan 8.190 nan 0.000 0.447 248 Q N -0.392 119.444 119.800 0.060 0.000 2.084 248 Q HA -0.177 4.162 4.340 -0.002 0.000 0.202 248 Q C 2.508 178.553 176.000 0.074 0.000 0.978 248 Q CA 1.924 57.760 55.803 0.055 0.000 0.844 248 Q CB -0.289 28.458 28.738 0.015 0.000 0.898 248 Q HN 0.588 nan 8.270 nan 0.000 0.426 249 S N 0.226 115.977 115.700 0.086 0.000 2.368 249 S HA -0.118 4.351 4.470 -0.002 0.000 0.225 249 S C 2.102 176.758 174.600 0.093 0.000 1.030 249 S CA 1.193 59.441 58.200 0.081 0.000 0.999 249 S CB -0.156 63.086 63.200 0.070 0.000 0.844 249 S HN 0.154 nan 8.310 nan 0.000 0.459 250 V N 1.845 121.825 119.914 0.111 0.000 2.453 250 V HA -0.091 4.028 4.120 -0.002 0.000 0.247 250 V C 1.999 178.188 176.094 0.159 0.000 1.048 250 V CA 1.190 63.586 62.300 0.160 0.000 1.049 250 V CB -0.648 31.278 31.823 0.172 0.000 0.672 250 V HN 0.435 nan 8.190 nan 0.000 0.457 251 I N 0.934 121.568 120.570 0.107 0.000 2.208 251 I HA -0.203 3.966 4.170 -0.002 0.000 0.245 251 I C 2.583 178.718 176.117 0.030 0.000 1.097 251 I CA 1.796 63.121 61.300 0.042 0.000 1.363 251 I CB -0.856 37.174 38.000 0.050 0.000 1.051 251 I HN 0.411 nan 8.210 nan 0.000 0.413 252 G N 1.077 109.914 108.800 0.061 0.000 2.418 252 G HA2 -0.207 3.751 3.960 -0.002 0.000 0.217 252 G HA3 -0.207 3.751 3.960 -0.002 0.000 0.217 252 G C 1.676 176.630 174.900 0.090 0.000 1.158 252 G CA 0.694 45.832 45.100 0.063 0.000 0.771 252 G HN 0.336 nan 8.290 nan 0.000 0.545 253 I N 0.698 121.350 120.570 0.137 0.000 2.226 253 I HA -0.166 4.002 4.170 -0.002 0.000 0.245 253 I C 2.997 179.277 176.117 0.271 0.000 1.100 253 I CA 1.220 62.647 61.300 0.212 0.000 1.374 253 I CB -0.271 37.875 38.000 0.244 0.000 1.057 253 I HN 0.255 nan 8.210 nan 0.000 0.413 254 S N 1.155 116.944 115.700 0.149 0.000 2.359 254 S HA -0.161 4.307 4.470 -0.002 0.000 0.224 254 S C 2.054 176.564 174.600 -0.150 0.000 1.035 254 S CA 1.473 59.471 58.200 -0.336 0.000 1.018 254 S CB -0.339 62.510 63.200 -0.585 0.000 0.876 254 S HN 0.348 nan 8.310 nan 0.000 0.448 255 L N 0.770 121.966 121.223 -0.044 0.000 2.201 255 L HA 0.019 4.358 4.340 -0.002 0.000 0.212 255 L C 2.615 179.621 176.870 0.227 0.000 1.105 255 L CA 1.024 55.922 54.840 0.096 0.000 0.775 255 L CB -0.444 41.649 42.059 0.056 0.000 0.913 255 L HN 0.409 nan 8.230 nan 0.000 0.440 256 A N -1.415 121.498 122.820 0.155 0.000 2.218 256 A HA 0.053 4.372 4.320 -0.002 0.000 0.209 256 A C 0.953 178.627 177.584 0.150 0.000 1.168 256 A CA 0.440 52.558 52.037 0.135 0.000 0.804 256 A CB -0.224 18.841 19.000 0.108 0.000 0.834 256 A HN 0.245 nan 8.150 nan 0.000 0.482 257 T N 1.370 116.053 114.554 0.214 0.000 2.929 257 T HA 0.233 4.582 4.350 -0.002 0.000 0.331 257 T C -0.250 174.587 174.700 0.228 0.000 1.120 257 T CA -0.330 61.907 62.100 0.228 0.000 0.973 257 T CB 0.071 69.157 68.868 0.363 0.000 1.036 257 T HN 0.378 nan 8.240 nan 0.000 0.502 258 N N 3.383 122.139 118.700 0.094 0.000 2.843 258 N HA 0.115 4.854 4.740 -0.002 0.000 0.284 258 N C 0.160 175.687 175.510 0.027 0.000 1.274 258 N CA -0.434 52.595 53.050 -0.035 0.000 1.045 258 N CB 0.281 38.673 38.487 -0.159 0.000 1.370 258 N HN 0.658 nan 8.380 nan 0.000 0.525 259 D N -1.337 119.136 120.400 0.122 0.000 2.478 259 D HA 0.024 4.663 4.640 -0.002 0.000 0.269 259 D C 0.702 177.073 176.300 0.118 0.000 1.232 259 D CA -0.515 53.555 54.000 0.117 0.000 1.059 259 D CB 0.381 41.279 40.800 0.162 0.000 1.104 259 D HN -0.097 nan 8.370 nan 0.000 0.566 260 D N -1.836 118.627 120.400 0.105 0.000 2.309 260 D HA -0.006 4.633 4.640 -0.002 0.000 0.212 260 D C 1.938 178.303 176.300 0.107 0.000 0.968 260 D CA 1.343 55.397 54.000 0.091 0.000 0.882 260 D CB -0.318 40.527 40.800 0.075 0.000 0.918 260 D HN 0.524 nan 8.370 nan 0.000 0.503 261 G N -1.356 107.525 108.800 0.135 0.000 2.880 261 G HA2 -0.180 3.779 3.960 -0.002 0.000 0.209 261 G HA3 -0.180 3.779 3.960 -0.002 0.000 0.209 261 G C 1.181 176.102 174.900 0.035 0.000 1.157 261 G CA 0.088 45.246 45.100 0.097 0.000 0.779 261 G HN 0.334 nan 8.290 nan 0.000 0.539 262 Y N 2.036 122.303 120.300 -0.054 0.000 2.053 262 Y HA -0.255 4.295 4.550 -0.001 0.000 0.277 262 Y C 2.948 178.774 175.900 -0.122 0.000 1.159 262 Y CA 2.575 60.610 58.100 -0.109 0.000 1.125 262 Y CB -0.397 38.022 38.460 -0.067 0.000 0.969 262 Y HN 0.199 nan 8.280 nan 0.000 0.492 263 T N 0.746 115.376 114.554 0.127 0.000 2.684 263 T HA -0.221 4.128 4.350 -0.002 0.000 0.267 263 T C 1.775 176.395 174.700 -0.132 0.000 1.036 263 T CA 2.068 64.177 62.100 0.014 0.000 1.148 263 T CB -0.263 68.647 68.868 0.070 0.000 0.863 263 T HN 0.319 nan 8.240 nan 0.000 0.436 264 K N 0.575 120.910 120.400 -0.110 0.000 2.097 264 K HA -0.004 4.314 4.320 -0.002 0.000 0.206 264 K C 2.657 179.111 176.600 -0.243 0.000 1.049 264 K CA 0.945 57.145 56.287 -0.145 0.000 0.933 264 K CB -0.116 32.330 32.500 -0.089 0.000 0.717 264 K HN 0.247 nan 8.250 nan 0.000 0.442 265 R N 0.700 121.023 120.500 -0.294 0.000 2.081 265 R HA -0.172 4.166 4.340 -0.002 0.000 0.235 265 R C 2.431 178.459 176.300 -0.453 0.000 1.131 265 R CA 1.449 57.309 56.100 -0.399 0.000 0.960 265 R CB -0.166 29.828 30.300 -0.509 0.000 0.856 265 R HN 0.318 nan 8.270 nan 0.000 0.436 266 Q N 0.397 119.912 119.800 -0.475 0.000 2.187 266 Q HA -0.176 4.163 4.340 -0.002 0.000 0.199 266 Q C 1.834 177.629 176.000 -0.341 0.000 0.957 266 Q CA 1.270 56.811 55.803 -0.437 0.000 0.857 266 Q CB 0.234 28.675 28.738 -0.494 0.000 0.929 266 Q HN 0.155 nan 8.270 nan 0.000 0.453 267 E N 0.849 120.869 120.200 -0.300 0.000 2.072 267 E HA -0.186 4.163 4.350 -0.002 0.000 0.191 267 E C 1.720 178.110 176.600 -0.349 0.000 0.985 267 E CA 1.406 57.654 56.400 -0.253 0.000 0.801 267 E CB 0.046 29.634 29.700 -0.188 0.000 0.750 267 E HN 0.158 nan 8.360 nan 0.000 0.452 268 K N -0.434 119.689 120.400 -0.463 0.000 2.032 268 K HA -0.171 4.148 4.320 -0.002 0.000 0.209 268 K C 2.083 178.054 176.600 -1.048 0.000 1.048 268 K CA 1.406 57.224 56.287 -0.782 0.000 0.927 268 K CB -0.325 31.709 32.500 -0.776 0.000 0.712 268 K HN 0.170 nan 8.250 nan 0.000 0.441 269 L N 1.893 122.666 121.223 -0.750 0.000 2.017 269 L HA -0.207 4.131 4.340 -0.002 0.000 0.208 269 L C 2.205 178.839 176.870 -0.395 0.000 1.073 269 L CA 1.851 56.312 54.840 -0.631 0.000 0.745 269 L CB -0.552 41.250 42.059 -0.430 0.000 0.894 269 L HN 0.083 nan 8.230 nan 0.000 0.432 270 K N -0.292 119.928 120.400 -0.301 0.000 2.063 270 K HA -0.208 4.111 4.320 -0.002 0.000 0.208 270 K C 1.848 178.367 176.600 -0.135 0.000 1.048 270 K CA 1.756 57.941 56.287 -0.171 0.000 0.928 270 K CB -0.317 32.095 32.500 -0.146 0.000 0.713 270 K HN 0.442 nan 8.250 nan 0.000 0.442 271 N N 0.366 118.943 118.700 -0.204 0.000 2.142 271 N HA -0.116 4.623 4.740 -0.002 0.000 0.186 271 N C 1.818 177.368 175.510 0.067 0.000 1.023 271 N CA 0.970 53.961 53.050 -0.098 0.000 0.852 271 N CB -0.433 37.969 38.487 -0.141 0.000 0.998 271 N HN 0.113 nan 8.380 nan 0.000 0.424 272 F N 1.562 121.430 119.950 -0.138 0.000 2.075 272 F HA -0.008 4.519 4.527 -0.000 0.000 0.297 272 F C 2.358 178.176 175.800 0.030 0.000 1.113 272 F CA 0.253 58.194 58.000 -0.097 0.000 1.218 272 F CB -1.071 37.726 39.000 -0.337 0.000 0.984 272 F HN -0.032 nan 8.300 nan 0.000 0.472 273 I N -0.889 119.817 120.570 0.226 0.000 2.202 273 I HA -0.284 3.885 4.170 -0.002 0.000 0.242 273 I C 2.441 178.626 176.117 0.115 0.000 1.091 273 I CA 1.280 62.705 61.300 0.207 0.000 1.368 273 I CB -0.642 37.452 38.000 0.157 0.000 1.058 273 I HN 0.006 nan 8.210 nan 0.000 0.410 274 S N 0.637 116.377 115.700 0.068 0.000 2.370 274 S HA -0.198 4.270 4.470 -0.002 0.000 0.226 274 S C 2.142 176.768 174.600 0.042 0.000 1.033 274 S CA 1.827 60.050 58.200 0.037 0.000 1.011 274 S CB -0.401 62.805 63.200 0.011 0.000 0.852 274 S HN 0.634 nan 8.310 nan 0.000 0.457 275 S N 0.540 116.278 115.700 0.064 0.000 2.469 275 S HA -0.014 4.455 4.470 -0.002 0.000 0.238 275 S C 1.174 175.802 174.600 0.047 0.000 0.998 275 S CA 0.687 58.920 58.200 0.056 0.000 0.957 275 S CB -0.086 63.161 63.200 0.079 0.000 0.764 275 S HN 0.359 nan 8.310 nan 0.000 0.514 276 Q N -0.506 119.331 119.800 0.062 0.000 2.115 276 Q HA 0.366 4.704 4.340 -0.002 0.000 0.249 276 Q C 0.689 176.709 176.000 0.033 0.000 0.830 276 Q CA -0.203 55.626 55.803 0.043 0.000 1.104 276 Q CB 0.536 29.307 28.738 0.055 0.000 1.207 276 Q HN 0.515 nan 8.270 nan 0.000 0.464 277 M N 0.553 120.169 119.600 0.028 0.000 2.073 277 M HA -0.163 4.316 4.480 -0.002 0.000 0.258 277 M C 1.693 177.990 176.300 -0.006 0.000 1.070 277 M CA 2.192 57.502 55.300 0.017 0.000 1.103 277 M CB -0.485 32.122 32.600 0.012 0.000 1.321 277 M HN 0.096 nan 8.290 nan 0.000 0.405 278 T N 0.410 114.954 114.554 -0.015 0.000 2.708 278 T HA -0.138 4.211 4.350 -0.002 0.000 0.266 278 T C 1.475 176.154 174.700 -0.036 0.000 1.037 278 T CA 1.623 63.704 62.100 -0.031 0.000 1.146 278 T CB -0.571 68.278 68.868 -0.032 0.000 0.865 278 T HN 0.406 nan 8.240 nan 0.000 0.435 279 D N 1.079 121.463 120.400 -0.027 0.000 2.104 279 D HA -0.051 4.588 4.640 -0.002 0.000 0.194 279 D C 2.100 178.376 176.300 -0.041 0.000 0.994 279 D CA 1.129 55.109 54.000 -0.033 0.000 0.830 279 D CB -0.301 40.485 40.800 -0.023 0.000 0.959 279 D HN 0.382 nan 8.370 nan 0.000 0.452 280 M N -0.085 119.498 119.600 -0.029 0.000 2.132 280 M HA -0.134 4.344 4.480 -0.002 0.000 0.263 280 M C 2.512 178.780 176.300 -0.055 0.000 1.065 280 M CA 0.849 56.127 55.300 -0.037 0.000 1.122 280 M CB -0.252 32.345 32.600 -0.006 0.000 1.365 280 M HN 0.097 nan 8.290 nan 0.000 0.411 281 C N 0.489 119.759 119.300 -0.051 0.000 2.425 281 C HA -0.114 4.345 4.460 -0.002 0.000 0.277 281 C C 2.580 177.513 174.990 -0.094 0.000 1.280 281 C CA 0.686 59.662 59.018 -0.070 0.000 1.744 281 C CB -1.086 26.614 27.740 -0.067 0.000 1.989 281 C HN 0.519 nan 8.230 nan 0.000 0.491 282 L N 0.134 121.302 121.223 -0.091 0.000 2.395 282 L HA 0.023 4.362 4.340 -0.002 0.000 0.218 282 L C 0.541 177.332 176.870 -0.131 0.000 1.130 282 L CA 0.508 55.283 54.840 -0.108 0.000 0.826 282 L CB -0.506 41.500 42.059 -0.088 0.000 0.941 282 L HN 0.354 nan 8.230 nan 0.000 0.451 283 D N 0.041 120.366 120.400 -0.126 0.000 2.308 283 D HA -0.012 4.627 4.640 -0.002 0.000 0.251 283 D C 1.213 177.367 176.300 -0.243 0.000 1.127 283 D CA -0.048 53.858 54.000 -0.157 0.000 0.876 283 D CB 1.089 41.828 40.800 -0.101 0.000 1.176 283 D HN -0.109 nan 8.370 nan 0.000 0.446 284 K N 2.666 122.821 120.400 -0.408 0.000 2.103 284 K HA -0.175 4.144 4.320 -0.002 0.000 0.207 284 K C 0.858 177.073 176.600 -0.641 0.000 1.048 284 K CA 1.418 57.335 56.287 -0.617 0.000 0.930 284 K CB -0.017 31.918 32.500 -0.941 0.000 0.716 284 K HN 0.489 nan 8.250 nan 0.000 0.444 285 F N -0.242 119.624 119.950 -0.140 0.000 2.383 285 F HA 0.238 4.762 4.527 -0.005 0.000 0.287 285 F C 2.339 178.032 175.800 -0.178 0.000 1.069 285 F CA 0.481 58.378 58.000 -0.172 0.000 1.402 285 F CB -0.735 38.162 39.000 -0.173 0.000 1.116 285 F HN -0.010 nan 8.300 nan 0.000 0.549 286 A N -0.036 122.778 122.820 -0.009 0.000 2.067 286 A HA -0.169 4.150 4.320 -0.002 0.000 0.219 286 A C 2.238 179.777 177.584 -0.075 0.000 1.158 286 A CA 1.406 53.401 52.037 -0.070 0.000 0.661 286 A CB -1.566 17.383 19.000 -0.086 0.000 0.801 286 A HN 0.641 nan 8.150 nan 0.000 0.452 287 C N -0.951 118.294 119.300 -0.093 0.000 2.432 287 C HA 0.040 4.499 4.460 -0.002 0.000 0.282 287 C C 2.483 177.423 174.990 -0.083 0.000 1.388 287 C CA 0.601 59.566 59.018 -0.088 0.000 1.777 287 C CB -1.154 26.522 27.740 -0.107 0.000 1.882 287 C HN 0.510 nan 8.230 nan 0.000 0.520 288 R N 1.320 121.761 120.500 -0.098 0.000 2.090 288 R HA 0.024 4.363 4.340 -0.002 0.000 0.228 288 R C 2.353 178.603 176.300 -0.084 0.000 1.110 288 R CA 1.296 57.331 56.100 -0.108 0.000 0.973 288 R CB -1.147 29.062 30.300 -0.152 0.000 0.869 288 R HN 0.567 nan 8.270 nan 0.000 0.440 289 V N 1.835 121.705 119.914 -0.075 0.000 2.332 289 V HA -0.230 3.888 4.120 -0.002 0.000 0.248 289 V C 2.441 178.539 176.094 0.007 0.000 1.055 289 V CA 1.650 63.931 62.300 -0.032 0.000 1.038 289 V CB -0.456 31.339 31.823 -0.047 0.000 0.651 289 V HN 0.187 nan 8.190 nan 0.000 0.450 290 I N -0.425 120.142 120.570 -0.004 0.000 2.179 290 I HA -0.313 3.856 4.170 -0.002 0.000 0.242 290 I C 2.699 178.810 176.117 -0.010 0.000 1.088 290 I CA 1.696 62.999 61.300 0.006 0.000 1.357 290 I CB -0.451 37.544 38.000 -0.008 0.000 1.051 290 I HN 0.359 nan 8.210 nan 0.000 0.409 291 Q N 0.482 120.264 119.800 -0.030 0.000 2.084 291 Q HA -0.184 4.155 4.340 -0.002 0.000 0.202 291 Q C 2.428 178.413 176.000 -0.024 0.000 0.978 291 Q CA 2.174 57.956 55.803 -0.035 0.000 0.844 291 Q CB -0.177 28.532 28.738 -0.048 0.000 0.898 291 Q HN 0.610 nan 8.270 nan 0.000 0.426 292 S N -0.170 115.517 115.700 -0.021 0.000 2.406 292 S HA -0.063 4.405 4.470 -0.002 0.000 0.228 292 S C 2.081 176.683 174.600 0.002 0.000 1.020 292 S CA 1.077 59.271 58.200 -0.009 0.000 0.965 292 S CB -0.161 63.035 63.200 -0.008 0.000 0.798 292 S HN 0.120 nan 8.310 nan 0.000 0.488 293 S N 2.424 118.129 115.700 0.009 0.000 2.368 293 S HA 0.097 4.566 4.470 -0.002 0.000 0.225 293 S C 1.795 176.397 174.600 0.003 0.000 1.030 293 S CA 1.243 59.449 58.200 0.011 0.000 0.999 293 S CB -0.631 62.585 63.200 0.027 0.000 0.844 293 S HN 0.429 nan 8.310 nan 0.000 0.459 294 L N 1.586 122.809 121.223 -0.000 0.000 2.079 294 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 294 L C 2.805 179.676 176.870 0.001 0.000 1.081 294 L CA 1.576 56.415 54.840 -0.002 0.000 0.752 294 L CB -0.550 41.500 42.059 -0.016 0.000 0.896 294 L HN 0.523 nan 8.230 nan 0.000 0.433 295 Q N -1.753 118.046 119.800 -0.002 0.000 2.402 295 Q HA -0.017 4.322 4.340 -0.002 0.000 0.206 295 Q C 1.269 177.276 176.000 0.010 0.000 0.919 295 Q CA 0.594 56.399 55.803 0.003 0.000 0.923 295 Q CB 0.109 28.845 28.738 -0.003 0.000 1.048 295 Q HN 0.413 nan 8.270 nan 0.000 0.515 296 N N 0.044 118.750 118.700 0.010 0.000 2.454 296 N HA 0.184 4.923 4.740 -0.002 0.000 0.177 296 N C 0.426 175.946 175.510 0.016 0.000 1.049 296 N CA 0.294 53.353 53.050 0.016 0.000 0.887 296 N CB 0.297 38.794 38.487 0.016 0.000 1.095 296 N HN 0.201 nan 8.380 nan 0.000 0.446 297 M N 1.283 120.886 119.600 0.004 0.000 2.232 297 M HA 0.021 4.500 4.480 -0.002 0.000 0.321 297 M C -0.155 176.156 176.300 0.017 0.000 1.101 297 M CA -0.028 55.268 55.300 -0.006 0.000 1.181 297 M CB 0.354 32.937 32.600 -0.029 0.000 1.432 297 M HN -0.074 nan 8.290 nan 0.000 0.457 298 D N 1.706 122.125 120.400 0.031 0.000 2.525 298 D HA -0.062 4.577 4.640 -0.002 0.000 0.235 298 D C 0.769 177.086 176.300 0.028 0.000 1.137 298 D CA 0.018 54.046 54.000 0.047 0.000 0.868 298 D CB 0.617 41.461 40.800 0.073 0.000 1.180 298 D HN 0.424 nan 8.370 nan 0.000 0.465 299 L N 2.825 124.066 121.223 0.031 0.000 2.042 299 L HA -0.212 4.127 4.340 -0.002 0.000 0.210 299 L C 2.051 178.938 176.870 0.028 0.000 1.076 299 L CA 1.767 56.626 54.840 0.031 0.000 0.749 299 L CB -0.649 41.431 42.059 0.035 0.000 0.893 299 L HN 0.292 nan 8.230 nan 0.000 0.432 300 S N -0.625 115.090 115.700 0.024 0.000 2.383 300 S HA -0.138 4.331 4.470 -0.002 0.000 0.229 300 S C 1.925 176.531 174.600 0.009 0.000 1.030 300 S CA 1.516 59.727 58.200 0.018 0.000 1.002 300 S CB -0.337 62.872 63.200 0.015 0.000 0.829 300 S HN 0.448 nan 8.310 nan 0.000 0.467 301 L N 0.646 121.870 121.223 0.001 0.000 2.131 301 L HA -0.006 4.333 4.340 -0.002 0.000 0.206 301 L C 2.772 179.636 176.870 -0.010 0.000 1.087 301 L CA 0.990 55.818 54.840 -0.019 0.000 0.767 301 L CB -0.762 41.268 42.059 -0.048 0.000 0.917 301 L HN 0.327 nan 8.230 nan 0.000 0.441 302 A N -0.510 122.312 122.820 0.003 0.000 1.940 302 A HA -0.249 4.069 4.320 -0.002 0.000 0.219 302 A C 2.396 180.001 177.584 0.035 0.000 1.176 302 A CA 1.888 53.934 52.037 0.015 0.000 0.631 302 A CB -1.134 17.878 19.000 0.021 0.000 0.814 302 A HN 0.537 nan 8.150 nan 0.000 0.446 303 C N -0.578 118.748 119.300 0.044 0.000 2.411 303 C HA -0.096 4.363 4.460 -0.002 0.000 0.279 303 C C 2.659 177.683 174.990 0.055 0.000 1.288 303 C CA 1.295 60.352 59.018 0.066 0.000 1.764 303 C CB -1.076 26.701 27.740 0.060 0.000 1.974 303 C HN 0.604 nan 8.230 nan 0.000 0.498 304 K N 0.590 121.006 120.400 0.026 0.000 2.148 304 K HA -0.053 4.266 4.320 -0.002 0.000 0.204 304 K C 1.834 178.443 176.600 0.015 0.000 1.050 304 K CA 1.024 57.318 56.287 0.011 0.000 0.942 304 K CB -0.232 32.261 32.500 -0.012 0.000 0.724 304 K HN 0.525 nan 8.250 nan 0.000 0.446 305 L N 0.616 121.850 121.223 0.019 0.000 2.046 305 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 305 L C 2.339 179.238 176.870 0.048 0.000 1.077 305 L CA 0.977 55.832 54.840 0.024 0.000 0.747 305 L CB -0.689 41.383 42.059 0.021 0.000 0.896 305 L HN -0.021 nan 8.230 nan 0.000 0.432 306 V N -0.159 119.802 119.914 0.078 0.000 2.407 306 V HA -0.330 3.789 4.120 -0.002 0.000 0.248 306 V C 2.503 178.700 176.094 0.173 0.000 1.055 306 V CA 1.947 64.335 62.300 0.146 0.000 1.049 306 V CB -0.624 31.319 31.823 0.201 0.000 0.662 306 V HN 0.553 nan 8.190 nan 0.000 0.455 307 Q N 0.084 119.937 119.800 0.089 0.000 2.226 307 Q HA -0.181 4.158 4.340 -0.002 0.000 0.204 307 Q C 2.013 177.978 176.000 -0.058 0.000 0.975 307 Q CA 1.645 57.441 55.803 -0.012 0.000 0.866 307 Q CB -0.192 28.533 28.738 -0.022 0.000 0.915 307 Q HN 0.660 nan 8.270 nan 0.000 0.440 308 A N 0.173 122.988 122.820 -0.009 0.000 2.208 308 A HA 0.142 4.461 4.320 -0.002 0.000 0.209 308 A C 0.729 178.307 177.584 -0.011 0.000 1.161 308 A CA -0.145 51.881 52.037 -0.018 0.000 0.782 308 A CB -0.144 18.856 19.000 0.001 0.000 0.816 308 A HN 0.337 nan 8.150 nan 0.000 0.477 309 L N 1.763 123.004 121.223 0.029 0.000 2.485 309 L HA 0.135 4.474 4.340 -0.002 0.000 0.275 309 L C -1.753 175.110 176.870 -0.012 0.000 1.207 309 L CA -1.452 53.417 54.840 0.049 0.000 0.855 309 L CB 0.331 42.501 42.059 0.185 0.000 1.114 309 L HN 0.188 nan 8.230 nan 0.000 0.485 310 P HA 0.118 nan 4.420 nan 0.000 0.274 310 P C -0.614 176.637 177.300 -0.082 0.000 1.237 310 P CA -0.406 62.657 63.100 -0.061 0.000 0.793 310 P CB 0.867 32.530 31.700 -0.062 0.000 0.977 311 R N 0.382 120.845 120.500 -0.062 0.000 2.508 311 R HA 0.210 4.549 4.340 -0.002 0.000 0.300 311 R C 0.329 176.702 176.300 0.121 0.000 0.970 311 R CA 0.064 56.158 56.100 -0.010 0.000 1.102 311 R CB -0.461 29.845 30.300 0.010 0.000 1.246 311 R HN 0.587 nan 8.270 nan 0.000 0.539 312 D N -0.671 119.773 120.400 0.074 0.000 2.577 312 D HA 0.304 4.943 4.640 -0.002 0.000 0.248 312 D C 1.142 177.543 176.300 0.167 0.000 1.181 312 D CA -0.313 53.792 54.000 0.174 0.000 1.083 312 D CB -0.314 40.545 40.800 0.098 0.000 1.198 312 D HN -0.179 nan 8.370 nan 0.000 0.626 313 A N -0.636 122.267 122.820 0.138 0.000 2.032 313 A HA -0.221 4.097 4.320 -0.002 0.000 0.221 313 A C 2.077 179.688 177.584 0.044 0.000 1.165 313 A CA 1.570 53.672 52.037 0.109 0.000 0.645 313 A CB -0.870 18.179 19.000 0.081 0.000 0.807 313 A HN 0.470 nan 8.150 nan 0.000 0.453 314 R N -1.369 119.134 120.500 0.005 0.000 2.152 314 R HA -0.083 4.255 4.340 -0.002 0.000 0.232 314 R C 1.935 178.181 176.300 -0.090 0.000 1.117 314 R CA 1.198 57.276 56.100 -0.036 0.000 0.981 314 R CB -0.423 29.855 30.300 -0.037 0.000 0.870 314 R HN 0.487 nan 8.270 nan 0.000 0.451 315 L N 0.941 122.061 121.223 -0.172 0.000 2.109 315 L HA -0.054 4.284 4.340 -0.002 0.000 0.207 315 L C 1.853 178.585 176.870 -0.230 0.000 1.086 315 L CA 1.474 56.107 54.840 -0.346 0.000 0.760 315 L CB -0.140 41.399 42.059 -0.867 0.000 0.910 315 L HN 0.099 nan 8.230 nan 0.000 0.437 316 I N -0.458 120.080 120.570 -0.054 0.000 2.179 316 I HA -0.312 3.857 4.170 -0.002 0.000 0.242 316 I C 2.593 178.702 176.117 -0.013 0.000 1.088 316 I CA 1.215 62.541 61.300 0.044 0.000 1.357 316 I CB -0.786 37.269 38.000 0.091 0.000 1.051 316 I HN 0.328 nan 8.210 nan 0.000 0.409 317 A N 1.097 123.902 122.820 -0.025 0.000 1.908 317 A HA -0.199 4.120 4.320 -0.002 0.000 0.218 317 A C 2.320 179.864 177.584 -0.068 0.000 1.181 317 A CA 1.636 53.651 52.037 -0.037 0.000 0.627 317 A CB -0.837 18.142 19.000 -0.034 0.000 0.818 317 A HN 0.394 nan 8.150 nan 0.000 0.445 318 I N -0.796 119.720 120.570 -0.090 0.000 2.202 318 I HA -0.309 3.860 4.170 -0.002 0.000 0.242 318 I C 2.446 178.489 176.117 -0.124 0.000 1.091 318 I CA 1.157 62.389 61.300 -0.114 0.000 1.368 318 I CB -0.371 37.554 38.000 -0.124 0.000 1.058 318 I HN 0.382 nan 8.210 nan 0.000 0.410 319 C N 0.028 119.261 119.300 -0.111 0.000 2.422 319 C HA -0.089 4.370 4.460 -0.002 0.000 0.279 319 C C 2.509 177.453 174.990 -0.076 0.000 1.305 319 C CA 1.016 59.974 59.018 -0.100 0.000 1.757 319 C CB -0.895 26.807 27.740 -0.063 0.000 1.962 319 C HN 0.567 nan 8.230 nan 0.000 0.499 320 V N -1.674 118.211 119.914 -0.049 0.000 3.621 320 V HA 0.226 4.345 4.120 -0.002 0.000 0.285 320 V C 0.082 176.170 176.094 -0.010 0.000 1.346 320 V CA 0.289 62.590 62.300 0.001 0.000 1.104 320 V CB -0.588 31.242 31.823 0.012 0.000 0.913 320 V HN 0.352 nan 8.190 nan 0.000 0.432 321 D N 1.226 121.551 120.400 -0.126 0.000 2.350 321 D HA 0.160 4.799 4.640 -0.002 0.000 0.249 321 D C 1.649 177.649 176.300 -0.500 0.000 1.119 321 D CA 0.224 54.093 54.000 -0.219 0.000 0.886 321 D CB 1.446 42.137 40.800 -0.182 0.000 1.195 321 D HN 0.504 nan 8.370 nan 0.000 0.437 322 Q N 2.625 122.017 119.800 -0.681 0.000 2.181 322 Q HA -0.217 4.121 4.340 -0.002 0.000 0.205 322 Q C 0.602 176.271 176.000 -0.553 0.000 0.980 322 Q CA 1.122 56.255 55.803 -1.117 0.000 0.862 322 Q CB -0.092 28.252 28.738 -0.656 0.000 0.905 322 Q HN 0.397 nan 8.270 nan 0.000 0.429 323 N N 1.225 119.728 118.700 -0.328 0.000 2.333 323 N HA 0.060 4.799 4.740 -0.002 0.000 0.183 323 N C 1.835 177.271 175.510 -0.122 0.000 1.030 323 N CA 1.294 54.244 53.050 -0.166 0.000 0.867 323 N CB -0.421 37.945 38.487 -0.201 0.000 1.027 323 N HN 0.349 nan 8.380 nan 0.000 0.435 324 A N 2.511 125.222 122.820 -0.181 0.000 2.067 324 A HA -0.131 4.188 4.320 -0.002 0.000 0.219 324 A C 1.880 179.357 177.584 -0.178 0.000 1.158 324 A CA 1.192 53.139 52.037 -0.151 0.000 0.661 324 A CB -0.766 18.149 19.000 -0.142 0.000 0.801 324 A HN 0.537 nan 8.150 nan 0.000 0.452 325 N N -0.432 118.107 118.700 -0.268 0.000 2.205 325 N HA -0.248 4.490 4.740 -0.002 0.000 0.186 325 N C 1.257 176.570 175.510 -0.328 0.000 1.015 325 N CA 1.605 54.471 53.050 -0.308 0.000 0.862 325 N CB -0.827 37.447 38.487 -0.355 0.000 0.986 325 N HN 0.649 nan 8.380 nan 0.000 0.429 326 H N 0.283 119.252 119.070 -0.169 0.000 2.491 326 H HA 0.063 4.617 4.556 -0.003 0.000 0.290 326 H C 2.188 177.429 175.328 -0.145 0.000 1.050 326 H CA 0.748 56.707 56.048 -0.148 0.000 1.309 326 H CB 0.250 29.927 29.762 -0.142 0.000 1.392 326 H HN 0.127 nan 8.280 nan 0.000 0.554 327 V N 1.272 121.155 119.914 -0.052 0.000 2.307 327 V HA -0.205 3.914 4.120 -0.002 0.000 0.245 327 V C 2.558 178.571 176.094 -0.136 0.000 1.045 327 V CA 1.081 63.332 62.300 -0.083 0.000 1.024 327 V CB -0.296 31.478 31.823 -0.082 0.000 0.651 327 V HN 0.274 nan 8.190 nan 0.000 0.449 328 I N 0.068 120.534 120.570 -0.173 0.000 2.226 328 I HA -0.233 3.936 4.170 -0.002 0.000 0.245 328 I C 2.588 178.530 176.117 -0.292 0.000 1.100 328 I CA 1.526 62.683 61.300 -0.238 0.000 1.374 328 I CB -1.429 36.430 38.000 -0.235 0.000 1.057 328 I HN 0.451 nan 8.210 nan 0.000 0.413 329 Q N 0.413 120.072 119.800 -0.234 0.000 2.124 329 Q HA -0.250 4.089 4.340 -0.002 0.000 0.202 329 Q C 2.187 178.064 176.000 -0.205 0.000 0.977 329 Q CA 1.476 57.146 55.803 -0.222 0.000 0.850 329 Q CB -0.166 28.483 28.738 -0.148 0.000 0.901 329 Q HN 0.294 nan 8.270 nan 0.000 0.429 330 K N 0.826 121.134 120.400 -0.154 0.000 2.057 330 K HA -0.108 4.211 4.320 -0.002 0.000 0.206 330 K C 1.863 178.353 176.600 -0.184 0.000 1.050 330 K CA 0.981 57.190 56.287 -0.130 0.000 0.935 330 K CB -0.379 32.072 32.500 -0.082 0.000 0.715 330 K HN -0.010 nan 8.250 nan 0.000 0.439 331 V N 0.212 119.980 119.914 -0.244 0.000 2.287 331 V HA -0.263 3.856 4.120 -0.002 0.000 0.248 331 V C 2.273 178.035 176.094 -0.554 0.000 1.053 331 V CA 1.921 64.032 62.300 -0.314 0.000 1.027 331 V CB -0.446 31.172 31.823 -0.341 0.000 0.646 331 V HN 0.172 nan 8.190 nan 0.000 0.447 332 V N 0.154 119.592 119.914 -0.794 0.000 2.392 332 V HA -0.290 3.829 4.120 -0.002 0.000 0.249 332 V C 2.607 178.481 176.094 -0.367 0.000 1.059 332 V CA 2.131 63.815 62.300 -1.027 0.000 1.051 332 V CB -1.073 30.221 31.823 -0.880 0.000 0.658 332 V HN 0.586 nan 8.190 nan 0.000 0.455 333 A N 0.008 122.690 122.820 -0.231 0.000 1.898 333 A HA -0.033 4.286 4.320 -0.002 0.000 0.214 333 A C 2.077 179.648 177.584 -0.022 0.000 1.183 333 A CA 1.860 53.844 52.037 -0.088 0.000 0.622 333 A CB -0.236 18.717 19.000 -0.078 0.000 0.824 333 A HN 0.818 nan 8.150 nan 0.000 0.444 334 V N -3.857 116.039 119.914 -0.031 0.000 3.380 334 V HA 0.443 4.562 4.120 -0.002 0.000 0.307 334 V C -0.184 175.946 176.094 0.061 0.000 1.434 334 V CA -0.520 61.790 62.300 0.016 0.000 1.075 334 V CB -0.029 31.794 31.823 -0.001 0.000 0.954 334 V HN 0.190 nan 8.190 nan 0.000 0.444 335 I N 1.605 122.243 120.570 0.114 0.000 2.509 335 I HA 0.621 4.790 4.170 -0.002 0.000 0.293 335 I C -2.735 173.597 176.117 0.358 0.000 1.020 335 I CA -2.484 58.940 61.300 0.207 0.000 1.088 335 I CB 1.768 39.905 38.000 0.229 0.000 1.267 335 I HN 0.039 nan 8.210 nan 0.000 0.430 336 P HA 0.085 nan 4.420 nan 0.000 0.269 336 P C 0.919 178.208 177.300 -0.019 0.000 1.215 336 P CA -0.393 62.786 63.100 0.132 0.000 0.780 336 P CB 0.858 32.586 31.700 0.047 0.000 0.898 337 L N 3.203 124.263 121.223 -0.272 0.000 2.079 337 L HA -0.209 4.130 4.340 -0.002 0.000 0.210 337 L C 2.015 178.432 176.870 -0.755 0.000 1.081 337 L CA 2.121 56.369 54.840 -0.986 0.000 0.752 337 L CB -1.092 40.538 42.059 -0.715 0.000 0.896 337 L HN 0.196 nan 8.230 nan 0.000 0.433 338 K N 0.272 120.472 120.400 -0.334 0.000 2.103 338 K HA -0.178 4.140 4.320 -0.002 0.000 0.207 338 K C 1.819 178.355 176.600 -0.107 0.000 1.048 338 K CA 1.861 58.035 56.287 -0.189 0.000 0.930 338 K CB -0.491 31.955 32.500 -0.090 0.000 0.716 338 K HN 0.556 nan 8.250 nan 0.000 0.444 339 N N -0.046 118.623 118.700 -0.052 0.000 2.244 339 N HA -0.127 4.611 4.740 -0.002 0.000 0.183 339 N C 0.923 176.600 175.510 0.279 0.000 1.016 339 N CA 1.501 54.628 53.050 0.127 0.000 0.866 339 N CB -0.083 38.515 38.487 0.186 0.000 0.980 339 N HN 0.589 nan 8.380 nan 0.000 0.430 340 W N 0.778 122.103 121.300 0.040 0.000 2.846 340 W HA 0.402 5.060 4.660 -0.002 0.000 0.391 340 W C 0.910 177.281 176.519 -0.246 0.000 1.011 340 W CA -0.435 56.805 57.345 -0.174 0.000 1.832 340 W CB -0.674 28.655 29.460 -0.219 0.000 1.151 340 W HN -0.025 nan 8.180 nan 0.000 0.582 341 E N 1.871 121.930 120.200 -0.235 0.000 2.160 341 E HA -0.258 4.091 4.350 -0.002 0.000 0.195 341 E C 1.943 178.535 176.600 -0.013 0.000 0.991 341 E CA 2.449 58.727 56.400 -0.205 0.000 0.810 341 E CB -0.591 29.014 29.700 -0.159 0.000 0.742 341 E HN 0.324 nan 8.360 nan 0.000 0.466 342 F N -0.145 119.836 119.950 0.052 0.000 2.202 342 F HA -0.138 4.388 4.527 -0.003 0.000 0.301 342 F C 1.770 177.666 175.800 0.161 0.000 1.082 342 F CA 0.872 58.929 58.000 0.096 0.000 1.313 342 F CB -0.435 38.610 39.000 0.076 0.000 1.024 342 F HN -0.044 nan 8.300 nan 0.000 0.495 343 I N 0.336 120.525 120.570 -0.634 0.000 2.286 343 I HA -0.202 3.966 4.170 -0.002 0.000 0.245 343 I C 2.405 178.545 176.117 0.038 0.000 1.104 343 I CA 0.880 61.978 61.300 -0.338 0.000 1.397 343 I CB -0.584 37.166 38.000 -0.417 0.000 1.072 343 I HN 0.093 nan 8.210 nan 0.000 0.417 344 V N 0.970 120.926 119.914 0.071 0.000 2.287 344 V HA -0.314 3.805 4.120 -0.002 0.000 0.248 344 V C 2.089 178.248 176.094 0.108 0.000 1.053 344 V CA 2.083 64.444 62.300 0.101 0.000 1.027 344 V CB -0.677 31.177 31.823 0.052 0.000 0.646 344 V HN 0.418 nan 8.190 nan 0.000 0.447 345 D N -0.801 119.670 120.400 0.118 0.000 2.144 345 D HA -0.152 4.487 4.640 -0.002 0.000 0.200 345 D C 1.923 178.337 176.300 0.190 0.000 0.978 345 D CA 1.197 55.274 54.000 0.128 0.000 0.833 345 D CB -0.262 40.614 40.800 0.127 0.000 0.961 345 D HN 0.465 nan 8.370 nan 0.000 0.470 346 F N 1.679 121.703 119.950 0.123 0.000 2.069 346 F HA -0.247 4.278 4.527 -0.003 0.000 0.298 346 F C 2.261 178.187 175.800 0.210 0.000 1.113 346 F CA 1.217 59.328 58.000 0.185 0.000 1.214 346 F CB -0.179 38.896 39.000 0.125 0.000 0.978 346 F HN -0.236 nan 8.300 nan 0.000 0.474 347 V N 0.265 120.391 119.914 0.354 0.000 2.515 347 V HA -0.255 3.864 4.120 -0.002 0.000 0.250 347 V C 2.513 178.666 176.094 0.098 0.000 1.058 347 V CA 1.606 64.039 62.300 0.222 0.000 1.064 347 V CB -1.268 30.655 31.823 0.166 0.000 0.675 347 V HN 0.494 nan 8.190 nan 0.000 0.461 348 A N -1.028 121.835 122.820 0.071 0.000 2.167 348 A HA -0.005 4.313 4.320 -0.002 0.000 0.214 348 A C 1.363 178.929 177.584 -0.030 0.000 1.151 348 A CA 0.615 52.663 52.037 0.018 0.000 0.735 348 A CB -0.546 18.464 19.000 0.016 0.000 0.802 348 A HN 0.460 nan 8.150 nan 0.000 0.467 349 T N 2.292 116.802 114.554 -0.073 0.000 2.867 349 T HA 0.200 4.549 4.350 -0.002 0.000 0.297 349 T C -1.475 173.102 174.700 -0.204 0.000 0.989 349 T CA -0.581 61.397 62.100 -0.203 0.000 1.159 349 T CB 0.971 69.569 68.868 -0.449 0.000 0.928 349 T HN 0.134 nan 8.240 nan 0.000 0.538 350 P HA -0.178 nan 4.420 nan 0.000 0.216 350 P C 1.402 178.632 177.300 -0.117 0.000 1.157 350 P CA 1.079 64.112 63.100 -0.111 0.000 0.880 350 P CB 0.251 31.893 31.700 -0.097 0.000 0.791 351 E N -1.641 118.444 120.200 -0.193 0.000 2.107 351 E HA -0.201 4.147 4.350 -0.002 0.000 0.191 351 E C 1.851 178.417 176.600 -0.056 0.000 0.982 351 E CA 0.876 57.193 56.400 -0.139 0.000 0.809 351 E CB -0.313 29.283 29.700 -0.173 0.000 0.756 351 E HN 0.428 nan 8.360 nan 0.000 0.459 352 H N -0.471 118.514 119.070 -0.142 0.000 2.357 352 H HA -0.106 4.449 4.556 -0.002 0.000 0.301 352 H C 2.172 177.465 175.328 -0.058 0.000 1.082 352 H CA 0.806 56.766 56.048 -0.147 0.000 1.342 352 H CB 0.121 29.660 29.762 -0.373 0.000 1.389 352 H HN 0.143 nan 8.280 nan 0.000 0.511 353 L N 1.362 122.619 121.223 0.057 0.000 2.012 353 L HA -0.190 4.148 4.340 -0.002 0.000 0.210 353 L C 2.524 179.412 176.870 0.031 0.000 1.073 353 L CA 1.552 56.414 54.840 0.037 0.000 0.748 353 L CB -0.476 41.587 42.059 0.007 0.000 0.891 353 L HN 0.109 nan 8.230 nan 0.000 0.431 354 R N -1.013 119.497 120.500 0.017 0.000 2.080 354 R HA -0.207 4.132 4.340 -0.002 0.000 0.236 354 R C 2.278 178.596 176.300 0.031 0.000 1.137 354 R CA 2.100 58.210 56.100 0.016 0.000 0.943 354 R CB -0.301 30.002 30.300 0.004 0.000 0.846 354 R HN 0.550 nan 8.270 nan 0.000 0.431 355 Q N 0.026 119.853 119.800 0.045 0.000 2.050 355 Q HA -0.142 4.196 4.340 -0.002 0.000 0.202 355 Q C 2.274 178.301 176.000 0.045 0.000 0.980 355 Q CA 1.850 57.683 55.803 0.050 0.000 0.840 355 Q CB -0.076 28.704 28.738 0.071 0.000 0.898 355 Q HN 0.442 nan 8.270 nan 0.000 0.424 356 I N -0.157 120.445 120.570 0.053 0.000 2.252 356 I HA -0.275 3.893 4.170 -0.002 0.000 0.245 356 I C 2.259 178.384 176.117 0.014 0.000 1.102 356 I CA 0.601 61.923 61.300 0.037 0.000 1.385 356 I CB -0.213 37.823 38.000 0.060 0.000 1.064 356 I HN 0.289 nan 8.210 nan 0.000 0.414 357 C N 0.044 119.358 119.300 0.024 0.000 2.446 357 C HA -0.053 4.405 4.460 -0.002 0.000 0.279 357 C C 2.617 177.635 174.990 0.046 0.000 1.366 357 C CA 0.752 59.784 59.018 0.023 0.000 1.763 357 C CB -0.909 26.846 27.740 0.024 0.000 1.929 357 C HN 0.411 nan 8.230 nan 0.000 0.509 358 S N -0.016 115.716 115.700 0.053 0.000 2.671 358 S HA 0.044 4.512 4.470 -0.002 0.000 0.220 358 S C -0.124 174.568 174.600 0.154 0.000 0.951 358 S CA 0.175 58.435 58.200 0.101 0.000 0.932 358 S CB -0.348 62.885 63.200 0.056 0.000 0.777 358 S HN 0.757 nan 8.310 nan 0.000 0.508 359 D N 0.554 120.960 120.400 0.009 0.000 2.350 359 D HA 0.292 4.931 4.640 -0.002 0.000 0.245 359 D C 0.963 176.916 176.300 -0.578 0.000 1.036 359 D CA -0.687 53.203 54.000 -0.184 0.000 0.848 359 D CB 0.951 41.688 40.800 -0.103 0.000 1.307 359 D HN -0.208 nan 8.370 nan 0.000 0.469 360 K N 2.210 121.935 120.400 -1.125 0.000 2.044 360 K HA -0.237 4.082 4.320 -0.002 0.000 0.210 360 K C 0.852 176.946 176.600 -0.843 0.000 1.049 360 K CA 1.675 57.109 56.287 -1.422 0.000 0.927 360 K CB -0.107 31.583 32.500 -1.349 0.000 0.713 360 K HN 0.578 nan 8.250 nan 0.000 0.443 361 Y N -0.522 119.559 120.300 -0.365 0.000 2.347 361 Y HA 0.108 4.657 4.550 -0.002 0.000 0.294 361 Y C 2.507 178.262 175.900 -0.242 0.000 1.117 361 Y CA 0.877 58.807 58.100 -0.283 0.000 1.184 361 Y CB -0.849 37.461 38.460 -0.251 0.000 1.047 361 Y HN 0.182 nan 8.280 nan 0.000 0.546 362 G N -0.922 107.836 108.800 -0.070 0.000 2.442 362 G HA2 -0.306 3.652 3.960 -0.002 0.000 0.219 362 G HA3 -0.306 3.652 3.960 -0.002 0.000 0.219 362 G C 1.933 176.783 174.900 -0.083 0.000 1.141 362 G CA 1.219 46.279 45.100 -0.066 0.000 0.763 362 G HN 0.536 nan 8.290 nan 0.000 0.554 363 C N 0.317 119.548 119.300 -0.116 0.000 2.425 363 C HA 0.057 4.516 4.460 -0.002 0.000 0.277 363 C C 2.843 177.774 174.990 -0.098 0.000 1.280 363 C CA 1.478 60.450 59.018 -0.078 0.000 1.744 363 C CB -0.740 26.975 27.740 -0.043 0.000 1.989 363 C HN 0.434 nan 8.230 nan 0.000 0.491 364 R N 0.748 121.164 120.500 -0.139 0.000 2.096 364 R HA -0.047 4.291 4.340 -0.002 0.000 0.235 364 R C 1.979 178.195 176.300 -0.140 0.000 1.127 364 R CA 2.227 58.242 56.100 -0.143 0.000 0.968 364 R CB -0.954 29.259 30.300 -0.146 0.000 0.861 364 R HN 0.452 nan 8.270 nan 0.000 0.440 365 V N -0.387 119.446 119.914 -0.135 0.000 2.295 365 V HA -0.215 3.904 4.120 -0.002 0.000 0.246 365 V C 2.273 178.295 176.094 -0.120 0.000 1.049 365 V CA 1.823 64.037 62.300 -0.144 0.000 1.024 365 V CB -0.398 31.343 31.823 -0.136 0.000 0.648 365 V HN 0.170 nan 8.190 nan 0.000 0.447 366 V N -0.414 119.449 119.914 -0.086 0.000 2.427 366 V HA -0.317 3.802 4.120 -0.002 0.000 0.248 366 V C 2.389 178.432 176.094 -0.085 0.000 1.051 366 V CA 2.264 64.527 62.300 -0.060 0.000 1.048 366 V CB -0.646 31.160 31.823 -0.029 0.000 0.666 366 V HN 0.602 nan 8.190 nan 0.000 0.456 367 Q N -0.266 119.463 119.800 -0.118 0.000 2.084 367 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 367 Q C 2.289 178.160 176.000 -0.215 0.000 0.978 367 Q CA 2.156 57.840 55.803 -0.200 0.000 0.844 367 Q CB -0.154 28.445 28.738 -0.231 0.000 0.898 367 Q HN 0.645 nan 8.270 nan 0.000 0.426 368 T N 1.186 115.639 114.554 -0.169 0.000 2.720 368 T HA -0.139 4.210 4.350 -0.002 0.000 0.268 368 T C 1.762 176.390 174.700 -0.119 0.000 1.037 368 T CA 1.338 63.348 62.100 -0.149 0.000 1.144 368 T CB -0.175 68.597 68.868 -0.159 0.000 0.864 368 T HN 0.276 nan 8.240 nan 0.000 0.444 369 I N 0.447 120.953 120.570 -0.107 0.000 2.179 369 I HA -0.147 4.022 4.170 -0.002 0.000 0.242 369 I C 2.231 178.374 176.117 0.044 0.000 1.088 369 I CA 1.329 62.616 61.300 -0.021 0.000 1.357 369 I CB -0.363 37.645 38.000 0.014 0.000 1.051 369 I HN 0.221 nan 8.210 nan 0.000 0.409 370 I N 0.574 121.139 120.570 -0.008 0.000 2.208 370 I HA -0.301 3.868 4.170 -0.002 0.000 0.245 370 I C 2.440 178.586 176.117 0.048 0.000 1.097 370 I CA 1.555 62.863 61.300 0.014 0.000 1.363 370 I CB -0.405 37.595 38.000 0.001 0.000 1.051 370 I HN 0.246 nan 8.210 nan 0.000 0.413 371 E N 0.553 120.751 120.200 -0.003 0.000 2.085 371 E HA -0.299 4.050 4.350 -0.002 0.000 0.194 371 E C 2.057 178.698 176.600 0.069 0.000 0.994 371 E CA 1.272 57.699 56.400 0.045 0.000 0.801 371 E CB -0.070 29.615 29.700 -0.025 0.000 0.743 371 E HN 0.179 nan 8.360 nan 0.000 0.453 372 K N 1.098 121.541 120.400 0.072 0.000 2.155 372 K HA -0.053 4.265 4.320 -0.002 0.000 0.203 372 K C 1.571 178.261 176.600 0.150 0.000 1.052 372 K CA 0.882 57.246 56.287 0.128 0.000 0.948 372 K CB -0.034 32.578 32.500 0.186 0.000 0.728 372 K HN 0.087 nan 8.250 nan 0.000 0.448 373 L N 0.753 122.056 121.223 0.134 0.000 2.599 373 L HA 0.096 4.435 4.340 -0.002 0.000 0.230 373 L C 0.071 176.980 176.870 0.064 0.000 1.141 373 L CA -0.003 54.888 54.840 0.085 0.000 0.877 373 L CB -0.158 41.935 42.059 0.058 0.000 1.009 373 L HN -0.031 nan 8.230 nan 0.000 0.447 374 T N 0.859 115.461 114.554 0.080 0.000 2.856 374 T HA 0.376 4.725 4.350 -0.002 0.000 0.292 374 T C 0.627 175.370 174.700 0.071 0.000 0.980 374 T CA -0.427 61.723 62.100 0.082 0.000 1.091 374 T CB 1.723 70.652 68.868 0.101 0.000 0.936 374 T HN 0.189 nan 8.240 nan 0.000 0.503 375 A N 3.941 126.802 122.820 0.068 0.000 3.037 375 A HA 0.364 4.683 4.320 -0.002 0.000 0.272 375 A C 0.474 178.088 177.584 0.051 0.000 1.723 375 A CA -0.700 51.371 52.037 0.056 0.000 1.413 375 A CB -0.858 18.174 19.000 0.053 0.000 1.112 375 A HN 0.845 nan 8.150 nan 0.000 0.606 376 D N -0.742 119.688 120.400 0.051 0.000 2.616 376 D HA 0.299 4.938 4.640 -0.002 0.000 0.260 376 D C 1.280 177.604 176.300 0.040 0.000 1.158 376 D CA 0.071 54.098 54.000 0.045 0.000 1.085 376 D CB -0.077 40.753 40.800 0.050 0.000 1.222 376 D HN 0.158 nan 8.370 nan 0.000 0.626 377 S N -1.156 114.566 115.700 0.036 0.000 2.442 377 S HA -0.158 4.310 4.470 -0.002 0.000 0.236 377 S C 1.655 176.274 174.600 0.033 0.000 1.007 377 S CA 0.587 58.806 58.200 0.032 0.000 0.965 377 S CB -0.505 62.713 63.200 0.029 0.000 0.773 377 S HN 0.413 nan 8.310 nan 0.000 0.504 378 M N 1.583 121.205 119.600 0.037 0.000 2.562 378 M HA 0.161 4.640 4.480 -0.002 0.000 0.257 378 M C 0.831 177.155 176.300 0.040 0.000 1.099 378 M CA 0.725 56.048 55.300 0.037 0.000 1.099 378 M CB -1.459 31.166 32.600 0.040 0.000 1.427 378 M HN 0.453 nan 8.290 nan 0.000 0.489 379 N N 0.088 118.813 118.700 0.041 0.000 2.214 379 N HA 0.041 4.780 4.740 -0.002 0.000 0.214 379 N C 1.504 177.034 175.510 0.033 0.000 1.132 379 N CA -0.280 52.794 53.050 0.041 0.000 0.856 379 N CB 0.793 39.307 38.487 0.046 0.000 1.020 379 N HN 0.171 nan 8.380 nan 0.000 0.509 380 V N -0.973 118.959 119.914 0.030 0.000 2.913 380 V HA -0.142 3.977 4.120 -0.002 0.000 0.260 380 V C 1.631 177.738 176.094 0.023 0.000 1.098 380 V CA 1.534 63.849 62.300 0.025 0.000 1.121 380 V CB -0.466 31.371 31.823 0.023 0.000 0.714 380 V HN 0.319 nan 8.190 nan 0.000 0.487 381 D N 0.308 120.722 120.400 0.024 0.000 2.363 381 D HA -0.004 4.634 4.640 -0.002 0.000 0.220 381 D C 0.855 177.167 176.300 0.021 0.000 0.994 381 D CA -0.046 53.967 54.000 0.022 0.000 0.890 381 D CB -0.201 40.613 40.800 0.024 0.000 0.906 381 D HN 0.500 nan 8.370 nan 0.000 0.530 382 L N 2.070 123.306 121.223 0.022 0.000 2.456 382 L HA 0.090 4.429 4.340 -0.002 0.000 0.272 382 L C 1.244 178.122 176.870 0.012 0.000 1.189 382 L CA -0.305 54.546 54.840 0.017 0.000 0.846 382 L CB 0.807 42.876 42.059 0.017 0.000 1.111 382 L HN 0.032 nan 8.230 nan 0.000 0.475 383 T N -1.478 113.082 114.554 0.008 0.000 2.802 383 T HA 0.011 4.360 4.350 -0.002 0.000 0.305 383 T C 1.297 175.999 174.700 0.004 0.000 1.053 383 T CA -0.236 61.868 62.100 0.006 0.000 1.058 383 T CB 0.991 69.860 68.868 0.003 0.000 0.988 383 T HN 0.756 nan 8.240 nan 0.000 0.539 384 S N 0.881 116.584 115.700 0.004 0.000 2.399 384 S HA -0.073 4.396 4.470 -0.002 0.000 0.231 384 S C 2.354 176.954 174.600 0.000 0.000 1.022 384 S CA 0.573 58.775 58.200 0.004 0.000 0.983 384 S CB -1.103 62.100 63.200 0.005 0.000 0.803 384 S HN 1.016 nan 8.310 nan 0.000 0.480 385 A N 2.106 124.925 122.820 -0.003 0.000 1.902 385 A HA 0.319 4.638 4.320 -0.002 0.000 0.217 385 A C 2.536 180.111 177.584 -0.014 0.000 1.181 385 A CA 1.673 53.705 52.037 -0.008 0.000 0.623 385 A CB -1.436 17.559 19.000 -0.008 0.000 0.818 385 A HN 0.880 nan 8.150 nan 0.000 0.443 386 A N -1.253 121.559 122.820 -0.014 0.000 1.969 386 A HA -0.135 4.183 4.320 -0.002 0.000 0.218 386 A C 2.094 179.665 177.584 -0.021 0.000 1.169 386 A CA 1.436 53.459 52.037 -0.023 0.000 0.635 386 A CB -0.386 18.604 19.000 -0.016 0.000 0.810 386 A HN 0.512 nan 8.150 nan 0.000 0.445 387 Q N -0.383 119.412 119.800 -0.007 0.000 2.119 387 Q HA -0.170 4.169 4.340 -0.002 0.000 0.201 387 Q C 1.792 177.790 176.000 -0.003 0.000 0.972 387 Q CA 1.644 57.447 55.803 0.000 0.000 0.847 387 Q CB -0.445 28.299 28.738 0.009 0.000 0.903 387 Q HN 0.758 nan 8.270 nan 0.000 0.433 388 N N 0.495 119.191 118.700 -0.006 0.000 2.142 388 N HA -0.133 4.606 4.740 -0.002 0.000 0.186 388 N C 1.653 177.153 175.510 -0.018 0.000 1.023 388 N CA 0.478 53.525 53.050 -0.006 0.000 0.852 388 N CB -0.148 38.336 38.487 -0.005 0.000 0.998 388 N HN 0.076 nan 8.380 nan 0.000 0.424 389 L N 1.250 122.453 121.223 -0.034 0.000 2.012 389 L HA -0.093 4.246 4.340 -0.002 0.000 0.210 389 L C 2.361 179.188 176.870 -0.072 0.000 1.073 389 L CA 1.634 56.439 54.840 -0.058 0.000 0.748 389 L CB -0.590 41.421 42.059 -0.080 0.000 0.891 389 L HN 0.152 nan 8.230 nan 0.000 0.431 390 R N -0.736 119.726 120.500 -0.064 0.000 2.073 390 R HA -0.232 4.107 4.340 -0.002 0.000 0.234 390 R C 2.257 178.541 176.300 -0.027 0.000 1.134 390 R CA 1.733 57.797 56.100 -0.059 0.000 0.952 390 R CB -0.279 30.005 30.300 -0.026 0.000 0.850 390 R HN 0.387 nan 8.270 nan 0.000 0.433 391 E N 0.492 120.691 120.200 -0.002 0.000 2.110 391 E HA -0.167 4.182 4.350 -0.002 0.000 0.193 391 E C 1.962 178.575 176.600 0.022 0.000 0.988 391 E CA 1.413 57.830 56.400 0.028 0.000 0.804 391 E CB -0.017 29.707 29.700 0.040 0.000 0.745 391 E HN 0.186 nan 8.360 nan 0.000 0.458 392 R N 0.057 120.558 120.500 0.001 0.000 2.075 392 R HA 0.056 4.395 4.340 -0.002 0.000 0.232 392 R C 2.274 178.562 176.300 -0.019 0.000 1.126 392 R CA 1.229 57.328 56.100 -0.002 0.000 0.963 392 R CB -1.196 29.098 30.300 -0.010 0.000 0.858 392 R HN 0.281 nan 8.270 nan 0.000 0.435 393 A N 1.436 124.229 122.820 -0.045 0.000 1.902 393 A HA -0.145 4.173 4.320 -0.002 0.000 0.217 393 A C 2.217 179.769 177.584 -0.055 0.000 1.181 393 A CA 1.217 53.218 52.037 -0.059 0.000 0.623 393 A CB -0.549 18.384 19.000 -0.111 0.000 0.818 393 A HN 0.222 nan 8.150 nan 0.000 0.443 394 L N -0.193 120.997 121.223 -0.056 0.000 2.017 394 L HA -0.195 4.144 4.340 -0.002 0.000 0.208 394 L C 2.537 179.303 176.870 -0.174 0.000 1.073 394 L CA 2.814 57.591 54.840 -0.105 0.000 0.745 394 L CB -0.764 41.249 42.059 -0.078 0.000 0.894 394 L HN 0.549 nan 8.230 nan 0.000 0.432 395 Q N -0.401 119.357 119.800 -0.070 0.000 2.124 395 Q HA -0.197 4.142 4.340 -0.002 0.000 0.202 395 Q C 2.263 178.246 176.000 -0.029 0.000 0.977 395 Q CA 1.776 57.573 55.803 -0.009 0.000 0.850 395 Q CB -0.155 28.644 28.738 0.101 0.000 0.901 395 Q HN 0.497 nan 8.270 nan 0.000 0.429 396 R N -0.439 120.044 120.500 -0.028 0.000 2.075 396 R HA -0.082 4.257 4.340 -0.002 0.000 0.232 396 R C 2.254 178.532 176.300 -0.036 0.000 1.126 396 R CA 1.227 57.316 56.100 -0.019 0.000 0.963 396 R CB -0.478 29.816 30.300 -0.010 0.000 0.858 396 R HN 0.293 nan 8.270 nan 0.000 0.435 397 L N 0.624 121.812 121.223 -0.059 0.000 2.056 397 L HA -0.085 4.254 4.340 -0.002 0.000 0.207 397 L C 2.093 178.908 176.870 -0.092 0.000 1.078 397 L CA 1.699 56.504 54.840 -0.058 0.000 0.749 397 L CB -0.253 41.775 42.059 -0.051 0.000 0.901 397 L HN 0.100 nan 8.230 nan 0.000 0.433 398 M N -1.127 118.362 119.600 -0.186 0.000 2.229 398 M HA -0.136 4.342 4.480 -0.002 0.000 0.264 398 M C 2.138 178.401 176.300 -0.062 0.000 1.063 398 M CA 1.692 56.856 55.300 -0.226 0.000 1.114 398 M CB -1.590 30.607 32.600 -0.672 0.000 1.387 398 M HN 0.274 nan 8.290 nan 0.000 0.420 399 T N 0.612 115.151 114.554 -0.025 0.000 2.684 399 T HA -0.104 4.244 4.350 -0.002 0.000 0.267 399 T C 2.115 176.817 174.700 0.003 0.000 1.036 399 T CA 1.891 64.001 62.100 0.018 0.000 1.148 399 T CB -0.171 68.710 68.868 0.022 0.000 0.863 399 T HN 0.364 nan 8.240 nan 0.000 0.436 400 S N 0.688 116.380 115.700 -0.012 0.000 2.368 400 S HA -0.056 4.413 4.470 -0.002 0.000 0.224 400 S C 2.331 176.925 174.600 -0.009 0.000 1.029 400 S CA 0.674 58.866 58.200 -0.013 0.000 0.988 400 S CB -0.430 62.759 63.200 -0.017 0.000 0.838 400 S HN 0.267 nan 8.310 nan 0.000 0.462 401 V N 1.752 121.659 119.914 -0.012 0.000 2.343 401 V HA -0.177 3.942 4.120 -0.002 0.000 0.247 401 V C 2.506 178.604 176.094 0.008 0.000 1.051 401 V CA 2.076 64.374 62.300 -0.004 0.000 1.036 401 V CB -1.282 30.535 31.823 -0.010 0.000 0.654 401 V HN 0.497 nan 8.190 nan 0.000 0.451 402 T N 0.237 114.801 114.554 0.017 0.000 2.788 402 T HA -0.151 4.198 4.350 -0.002 0.000 0.268 402 T C 1.781 176.491 174.700 0.018 0.000 1.044 402 T CA 1.440 63.558 62.100 0.030 0.000 1.139 402 T CB -0.391 68.511 68.868 0.056 0.000 0.867 402 T HN 0.410 nan 8.240 nan 0.000 0.454 403 N N 1.048 119.754 118.700 0.011 0.000 2.364 403 N HA -0.008 4.730 4.740 -0.002 0.000 0.183 403 N C 1.403 176.913 175.510 -0.000 0.000 1.022 403 N CA 0.773 53.825 53.050 0.003 0.000 0.883 403 N CB -0.035 38.451 38.487 -0.003 0.000 0.965 403 N HN 0.349 nan 8.380 nan 0.000 0.438 404 R N -0.505 119.995 120.500 0.000 0.000 2.577 404 R HA 0.171 4.509 4.340 -0.002 0.000 0.344 404 R C 1.273 177.575 176.300 0.003 0.000 1.037 404 R CA -0.178 55.922 56.100 -0.001 0.000 1.102 404 R CB -0.302 29.996 30.300 -0.004 0.000 1.313 404 R HN 0.172 nan 8.270 nan 0.000 0.561 405 c N 1.087 119.691 118.600 0.006 0.000 2.398 405 c HA -0.227 4.342 4.570 -0.002 0.000 0.276 405 c C 2.585 176.679 174.090 0.006 0.000 1.222 405 c CA 1.650 57.985 56.329 0.009 0.000 1.746 405 c CB -0.384 42.132 42.510 0.011 0.000 2.039 405 c HN 0.558 nan 8.230 nan 0.000 0.470 406 Q N 0.251 120.054 119.800 0.005 0.000 2.061 406 Q HA -0.255 4.083 4.340 -0.002 0.000 0.204 406 Q C 2.318 178.321 176.000 0.006 0.000 0.984 406 Q CA 2.325 58.131 55.803 0.005 0.000 0.846 406 Q CB -0.441 28.300 28.738 0.005 0.000 0.902 406 Q HN 0.865 nan 8.270 nan 0.000 0.421 407 E N -0.166 120.036 120.200 0.004 0.000 2.077 407 E HA -0.204 4.145 4.350 -0.002 0.000 0.193 407 E C 1.983 178.581 176.600 -0.003 0.000 0.989 407 E CA 1.157 57.559 56.400 0.002 0.000 0.800 407 E CB -0.083 29.617 29.700 0.000 0.000 0.746 407 E HN 0.457 nan 8.360 nan 0.000 0.452 408 L N 0.291 121.513 121.223 -0.001 0.000 2.072 408 L HA -0.060 4.279 4.340 -0.002 0.000 0.205 408 L C 2.735 179.598 176.870 -0.011 0.000 1.079 408 L CA 0.877 55.714 54.840 -0.005 0.000 0.752 408 L CB -0.468 41.594 42.059 0.005 0.000 0.906 408 L HN 0.179 nan 8.230 nan 0.000 0.436 409 A N 0.262 123.081 122.820 -0.001 0.000 1.978 409 A HA -0.203 4.116 4.320 -0.002 0.000 0.220 409 A C 2.302 179.893 177.584 0.012 0.000 1.170 409 A CA 2.257 54.295 52.037 0.001 0.000 0.636 409 A CB -0.863 18.140 19.000 0.006 0.000 0.810 409 A HN 0.531 nan 8.150 nan 0.000 0.448 410 T N -2.752 111.814 114.554 0.020 0.000 3.081 410 T HA 0.109 4.458 4.350 -0.002 0.000 0.250 410 T C 0.594 175.332 174.700 0.063 0.000 1.100 410 T CA 0.240 62.379 62.100 0.065 0.000 1.038 410 T CB -0.548 68.353 68.868 0.055 0.000 0.962 410 T HN 0.392 nan 8.240 nan 0.000 0.516 411 N N 2.082 120.743 118.700 -0.065 0.000 2.530 411 N HA 0.087 4.825 4.740 -0.002 0.000 0.273 411 N C 1.332 176.462 175.510 -0.633 0.000 1.173 411 N CA -0.306 52.605 53.050 -0.231 0.000 0.967 411 N CB 1.000 39.401 38.487 -0.143 0.000 1.109 411 N HN 0.453 nan 8.380 nan 0.000 0.453 412 E N 1.463 120.971 120.200 -1.152 0.000 2.171 412 E HA -0.293 4.056 4.350 -0.002 0.000 0.197 412 E C 0.311 176.248 176.600 -1.106 0.000 0.997 412 E CA 1.627 56.853 56.400 -1.956 0.000 0.810 412 E CB -0.274 28.474 29.700 -1.587 0.000 0.738 412 E HN 0.718 nan 8.360 nan 0.000 0.467 413 Y N -0.010 120.094 120.300 -0.326 0.000 2.609 413 Y HA 0.441 4.990 4.550 -0.002 0.000 0.281 413 Y C 2.456 178.363 175.900 0.012 0.000 1.132 413 Y CA 0.112 58.168 58.100 -0.073 0.000 1.264 413 Y CB -0.256 38.143 38.460 -0.102 0.000 1.325 413 Y HN 0.120 nan 8.280 nan 0.000 0.514 414 A N 1.093 123.954 122.820 0.069 0.000 2.168 414 A HA -0.176 4.142 4.320 -0.002 0.000 0.215 414 A C 1.752 179.346 177.584 0.016 0.000 1.152 414 A CA 1.503 53.572 52.037 0.054 0.000 0.716 414 A CB -1.211 17.802 19.000 0.021 0.000 0.794 414 A HN 0.702 nan 8.150 nan 0.000 0.465 415 N N -1.504 117.152 118.700 -0.074 0.000 2.289 415 N HA -0.230 4.508 4.740 -0.002 0.000 0.184 415 N C 1.242 176.670 175.510 -0.137 0.000 1.016 415 N CA 1.773 54.749 53.050 -0.124 0.000 0.872 415 N CB -0.738 37.642 38.487 -0.179 0.000 0.973 415 N HN 0.500 nan 8.380 nan 0.000 0.433 416 Y N 0.448 120.746 120.300 -0.004 0.000 2.293 416 Y HA 0.007 4.556 4.550 -0.002 0.000 0.291 416 Y C 2.084 178.007 175.900 0.039 0.000 1.137 416 Y CA 0.561 58.667 58.100 0.011 0.000 1.202 416 Y CB -0.065 38.391 38.460 -0.007 0.000 0.990 416 Y HN 0.111 nan 8.280 nan 0.000 0.537 417 I N -0.424 120.244 120.570 0.163 0.000 2.202 417 I HA -0.261 3.908 4.170 -0.002 0.000 0.242 417 I C 2.157 178.344 176.117 0.117 0.000 1.091 417 I CA 1.231 62.600 61.300 0.116 0.000 1.368 417 I CB -1.088 36.950 38.000 0.063 0.000 1.058 417 I HN 0.201 nan 8.210 nan 0.000 0.410 418 I N 0.715 121.327 120.570 0.070 0.000 2.226 418 I HA -0.260 3.909 4.170 -0.002 0.000 0.245 418 I C 2.591 178.740 176.117 0.053 0.000 1.100 418 I CA 1.327 62.657 61.300 0.051 0.000 1.374 418 I CB -1.312 36.703 38.000 0.024 0.000 1.057 418 I HN 0.378 nan 8.210 nan 0.000 0.413 419 Q N -0.589 119.244 119.800 0.054 0.000 2.084 419 Q HA -0.247 4.092 4.340 -0.002 0.000 0.202 419 Q C 2.330 178.364 176.000 0.058 0.000 0.978 419 Q CA 1.482 57.317 55.803 0.053 0.000 0.844 419 Q CB -0.361 28.405 28.738 0.047 0.000 0.898 419 Q HN 0.585 nan 8.270 nan 0.000 0.426 420 H N 0.740 119.827 119.070 0.028 0.000 2.319 420 H HA -0.131 4.424 4.556 -0.002 0.000 0.299 420 H C 1.959 177.280 175.328 -0.011 0.000 1.092 420 H CA 1.613 57.669 56.048 0.013 0.000 1.302 420 H CB 0.003 29.781 29.762 0.027 0.000 1.373 420 H HN 0.221 nan 8.280 nan 0.000 0.497 421 I N 0.204 120.789 120.570 0.025 0.000 2.179 421 I HA -0.246 3.923 4.170 -0.002 0.000 0.242 421 I C 2.799 178.872 176.117 -0.073 0.000 1.088 421 I CA 0.933 62.225 61.300 -0.013 0.000 1.357 421 I CB -0.271 37.772 38.000 0.070 0.000 1.051 421 I HN 0.066 nan 8.210 nan 0.000 0.409 422 V N 0.113 119.997 119.914 -0.051 0.000 2.407 422 V HA -0.261 3.857 4.120 -0.002 0.000 0.248 422 V C 2.383 178.361 176.094 -0.194 0.000 1.055 422 V CA 2.137 64.403 62.300 -0.057 0.000 1.049 422 V CB -0.513 31.309 31.823 -0.002 0.000 0.662 422 V HN 0.377 nan 8.190 nan 0.000 0.455 423 S N -0.538 114.965 115.700 -0.328 0.000 2.489 423 S HA 0.014 4.483 4.470 -0.002 0.000 0.228 423 S C 1.056 175.283 174.600 -0.621 0.000 0.995 423 S CA 0.165 57.916 58.200 -0.748 0.000 0.934 423 S CB -0.287 62.654 63.200 -0.432 0.000 0.771 423 S HN 0.588 nan 8.310 nan 0.000 0.522 424 N N 1.988 120.454 118.700 -0.390 0.000 2.420 424 N HA 0.129 4.868 4.740 -0.002 0.000 0.249 424 N C -0.099 175.328 175.510 -0.138 0.000 1.033 424 N CA -0.174 52.711 53.050 -0.276 0.000 0.944 424 N CB 0.906 39.187 38.487 -0.343 0.000 1.113 424 N HN -0.109 nan 8.380 nan 0.000 0.502 425 D N 1.618 121.970 120.400 -0.080 0.000 2.182 425 D HA -0.146 4.493 4.640 -0.002 0.000 0.201 425 D C 0.376 176.675 176.300 -0.001 0.000 0.986 425 D CA 1.171 55.161 54.000 -0.016 0.000 0.847 425 D CB 0.245 41.056 40.800 0.017 0.000 0.942 425 D HN 0.609 nan 8.370 nan 0.000 0.467 426 D N -0.208 120.192 120.400 -0.001 0.000 2.371 426 D HA -0.027 4.612 4.640 -0.002 0.000 0.221 426 D C 1.144 177.480 176.300 0.060 0.000 0.986 426 D CA 0.266 54.283 54.000 0.028 0.000 0.899 426 D CB 0.316 41.137 40.800 0.035 0.000 0.902 426 D HN 0.296 nan 8.370 nan 0.000 0.530 427 L N 0.112 121.367 121.223 0.052 0.000 3.110 427 L HA 0.309 4.648 4.340 -0.002 0.000 0.266 427 L C 1.884 178.810 176.870 0.094 0.000 1.257 427 L CA -0.282 54.644 54.840 0.144 0.000 1.038 427 L CB 0.518 42.653 42.059 0.127 0.000 1.395 427 L HN -0.154 nan 8.230 nan 0.000 0.566 428 A N 0.257 123.088 122.820 0.019 0.000 1.917 428 A HA -0.208 4.111 4.320 -0.002 0.000 0.219 428 A C 2.285 179.826 177.584 -0.072 0.000 1.182 428 A CA 2.192 54.218 52.037 -0.017 0.000 0.633 428 A CB -0.533 18.458 19.000 -0.015 0.000 0.819 428 A HN 0.231 nan 8.150 nan 0.000 0.448 429 V N -1.234 118.574 119.914 -0.178 0.000 2.392 429 V HA -0.261 3.858 4.120 -0.002 0.000 0.249 429 V C 2.289 178.148 176.094 -0.390 0.000 1.059 429 V CA 2.244 64.343 62.300 -0.336 0.000 1.051 429 V CB -0.710 30.812 31.823 -0.502 0.000 0.658 429 V HN 0.686 nan 8.190 nan 0.000 0.455 430 Y N 0.375 120.674 120.300 -0.003 0.000 2.286 430 Y HA -0.024 4.525 4.550 -0.002 0.000 0.293 430 Y C 2.562 178.457 175.900 -0.009 0.000 1.124 430 Y CA 1.478 59.576 58.100 -0.003 0.000 1.178 430 Y CB -0.681 37.782 38.460 0.005 0.000 1.010 430 Y HN 0.216 nan 8.280 nan 0.000 0.536 431 R N 1.145 121.702 120.500 0.094 0.000 2.103 431 R HA -0.218 4.121 4.340 -0.002 0.000 0.242 431 R C 1.728 178.035 176.300 0.011 0.000 1.142 431 R CA 2.250 58.372 56.100 0.038 0.000 0.960 431 R CB -0.257 30.050 30.300 0.012 0.000 0.858 431 R HN 0.412 nan 8.270 nan 0.000 0.439 432 E N -0.214 119.977 120.200 -0.015 0.000 2.106 432 E HA -0.174 4.174 4.350 -0.002 0.000 0.192 432 E C 2.248 178.835 176.600 -0.021 0.000 0.984 432 E CA 1.341 57.724 56.400 -0.029 0.000 0.806 432 E CB -0.111 29.560 29.700 -0.047 0.000 0.750 432 E HN 0.448 nan 8.360 nan 0.000 0.458 433 C N 0.790 120.085 119.300 -0.008 0.000 2.413 433 C HA -0.145 4.313 4.460 -0.002 0.000 0.276 433 C C 2.614 177.616 174.990 0.021 0.000 1.236 433 C CA 0.437 59.464 59.018 0.014 0.000 1.735 433 C CB -0.808 26.969 27.740 0.062 0.000 2.031 433 C HN 0.390 nan 8.230 nan 0.000 0.474 434 I N 0.598 121.188 120.570 0.034 0.000 2.179 434 I HA -0.208 3.961 4.170 -0.002 0.000 0.242 434 I C 2.328 178.442 176.117 -0.005 0.000 1.088 434 I CA 1.718 63.032 61.300 0.023 0.000 1.357 434 I CB -0.349 37.671 38.000 0.032 0.000 1.051 434 I HN 0.313 nan 8.210 nan 0.000 0.409 435 I N 0.538 121.096 120.570 -0.020 0.000 2.163 435 I HA -0.301 3.867 4.170 -0.002 0.000 0.243 435 I C 2.418 178.505 176.117 -0.049 0.000 1.085 435 I CA 1.618 62.889 61.300 -0.049 0.000 1.347 435 I CB -0.433 37.525 38.000 -0.069 0.000 1.044 435 I HN 0.256 nan 8.210 nan 0.000 0.408 436 E N 0.589 120.767 120.200 -0.037 0.000 2.110 436 E HA -0.277 4.072 4.350 -0.002 0.000 0.193 436 E C 2.058 178.643 176.600 -0.025 0.000 0.988 436 E CA 1.178 57.558 56.400 -0.034 0.000 0.804 436 E CB -0.047 29.636 29.700 -0.028 0.000 0.745 436 E HN 0.275 nan 8.360 nan 0.000 0.458 437 K N 0.686 121.078 120.400 -0.014 0.000 2.076 437 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 437 K C 1.939 178.534 176.600 -0.008 0.000 1.051 437 K CA 1.702 57.985 56.287 -0.006 0.000 0.949 437 K CB 0.003 32.506 32.500 0.005 0.000 0.726 437 K HN 0.353 nan 8.250 nan 0.000 0.443 438 c N -2.048 116.545 118.600 -0.011 0.000 3.919 438 c HA 0.467 5.035 4.570 -0.002 0.000 0.422 438 c C 1.878 175.958 174.090 -0.016 0.000 1.533 438 c CA -0.753 55.570 56.329 -0.009 0.000 2.014 438 c CB -0.542 41.966 42.510 -0.002 0.000 2.967 438 c HN 0.323 nan 8.230 nan 0.000 0.692 439 L N 0.532 121.737 121.223 -0.030 0.000 2.200 439 L HA 0.255 4.594 4.340 -0.002 0.000 0.200 439 L C 1.185 178.025 176.870 -0.051 0.000 1.072 439 L CA 0.604 55.417 54.840 -0.045 0.000 0.787 439 L CB -0.593 41.421 42.059 -0.074 0.000 0.957 439 L HN 0.183 nan 8.230 nan 0.000 0.459 440 M N 0.776 120.338 119.600 -0.063 0.000 2.251 440 M HA 0.005 4.484 4.480 -0.002 0.000 0.343 440 M C 0.870 177.144 176.300 -0.043 0.000 1.245 440 M CA 0.978 56.238 55.300 -0.068 0.000 1.061 440 M CB 0.192 32.750 32.600 -0.070 0.000 1.723 440 M HN 0.241 nan 8.290 nan 0.000 0.449 441 R N 0.828 121.301 120.500 -0.044 0.000 3.884 441 R HA -0.244 4.095 4.340 -0.002 0.000 0.464 441 R C -0.012 176.316 176.300 0.045 0.000 0.963 441 R CA 1.694 57.771 56.100 -0.038 0.000 1.408 441 R CB -1.662 28.608 30.300 -0.050 0.000 2.054 441 R HN 0.793 nan 8.270 nan 0.000 0.522 442 N N -0.064 118.668 118.700 0.053 0.000 2.238 442 N HA 0.254 4.993 4.740 -0.002 0.000 0.235 442 N C 0.944 176.497 175.510 0.071 0.000 1.209 442 N CA -0.278 52.815 53.050 0.072 0.000 0.879 442 N CB 0.493 38.997 38.487 0.027 0.000 1.136 442 N HN 0.054 nan 8.380 nan 0.000 0.517 443 L N 0.089 121.374 121.223 0.104 0.000 2.056 443 L HA -0.095 4.243 4.340 -0.002 0.000 0.207 443 L C 2.085 178.965 176.870 0.017 0.000 1.078 443 L CA 0.888 55.765 54.840 0.061 0.000 0.749 443 L CB -0.257 41.845 42.059 0.071 0.000 0.901 443 L HN 0.300 nan 8.230 nan 0.000 0.433 444 L N -0.572 120.635 121.223 -0.027 0.000 2.017 444 L HA -0.207 4.132 4.340 -0.002 0.000 0.208 444 L C 2.721 179.469 176.870 -0.202 0.000 1.073 444 L CA 2.024 56.694 54.840 -0.283 0.000 0.745 444 L CB -0.689 40.851 42.059 -0.865 0.000 0.894 444 L HN 0.154 nan 8.230 nan 0.000 0.432 445 S N -1.028 114.602 115.700 -0.116 0.000 2.356 445 S HA -0.127 4.341 4.470 -0.002 0.000 0.223 445 S C 2.011 176.570 174.600 -0.069 0.000 1.032 445 S CA 1.518 59.668 58.200 -0.084 0.000 1.005 445 S CB -0.379 62.807 63.200 -0.024 0.000 0.867 445 S HN 0.493 nan 8.310 nan 0.000 0.449 446 L N 0.977 122.176 121.223 -0.039 0.000 2.217 446 L HA 0.023 4.362 4.340 -0.002 0.000 0.211 446 L C 2.489 179.336 176.870 -0.039 0.000 1.107 446 L CA 0.822 55.646 54.840 -0.027 0.000 0.783 446 L CB -0.378 41.674 42.059 -0.011 0.000 0.919 446 L HN 0.275 nan 8.230 nan 0.000 0.442 447 S N -0.680 114.987 115.700 -0.054 0.000 2.481 447 S HA -0.136 4.333 4.470 -0.002 0.000 0.231 447 S C 1.624 176.181 174.600 -0.071 0.000 0.996 447 S CA 0.856 59.027 58.200 -0.049 0.000 0.942 447 S CB -0.079 63.085 63.200 -0.060 0.000 0.768 447 S HN 0.489 nan 8.310 nan 0.000 0.520 448 Q N 0.440 120.144 119.800 -0.160 0.000 2.280 448 Q HA 0.164 4.503 4.340 -0.002 0.000 0.201 448 Q C -0.259 175.844 176.000 0.173 0.000 0.890 448 Q CA 0.226 55.869 55.803 -0.266 0.000 0.947 448 Q CB 0.423 28.826 28.738 -0.558 0.000 1.081 448 Q HN 0.509 nan 8.270 nan 0.000 0.502 449 E N 0.717 120.956 120.200 0.065 0.000 2.231 449 E HA 0.085 4.433 4.350 -0.002 0.000 0.277 449 E C 0.120 176.481 176.600 -0.398 0.000 0.999 449 E CA -0.258 56.122 56.400 -0.033 0.000 0.827 449 E CB 1.621 31.291 29.700 -0.050 0.000 1.101 449 E HN 0.021 nan 8.360 nan 0.000 0.393 450 K N 2.244 122.155 120.400 -0.816 0.000 2.032 450 K HA -0.165 4.153 4.320 -0.002 0.000 0.209 450 K C 1.206 177.207 176.600 -0.997 0.000 1.048 450 K CA 1.671 56.979 56.287 -1.631 0.000 0.927 450 K CB 0.028 31.625 32.500 -1.505 0.000 0.712 450 K HN 0.352 nan 8.250 nan 0.000 0.441 451 F N 0.104 119.883 119.950 -0.285 0.000 2.220 451 F HA 0.190 4.716 4.527 -0.002 0.000 0.290 451 F C 2.409 178.149 175.800 -0.099 0.000 1.080 451 F CA 0.666 58.576 58.000 -0.150 0.000 1.318 451 F CB -0.834 38.062 39.000 -0.173 0.000 1.063 451 F HN 0.044 nan 8.300 nan 0.000 0.498 452 A N 0.240 123.083 122.820 0.039 0.000 2.067 452 A HA -0.126 4.193 4.320 -0.002 0.000 0.219 452 A C 2.285 179.850 177.584 -0.032 0.000 1.158 452 A CA 1.592 53.636 52.037 0.011 0.000 0.661 452 A CB -1.155 17.850 19.000 0.008 0.000 0.801 452 A HN 0.405 nan 8.150 nan 0.000 0.452 453 S N -0.299 115.327 115.700 -0.123 0.000 2.399 453 S HA -0.238 4.231 4.470 -0.002 0.000 0.231 453 S C 1.766 176.266 174.600 -0.167 0.000 1.022 453 S CA 1.301 59.411 58.200 -0.149 0.000 0.983 453 S CB -0.930 62.153 63.200 -0.195 0.000 0.803 453 S HN 0.733 nan 8.310 nan 0.000 0.480 454 H N 0.887 119.911 119.070 -0.078 0.000 2.389 454 H HA 0.070 4.625 4.556 -0.002 0.000 0.299 454 H C 2.356 177.671 175.328 -0.022 0.000 1.081 454 H CA 1.502 57.512 56.048 -0.064 0.000 1.345 454 H CB -0.395 29.291 29.762 -0.128 0.000 1.393 454 H HN 0.336 nan 8.280 nan 0.000 0.520 455 V N 0.709 120.672 119.914 0.082 0.000 2.358 455 V HA -0.185 3.934 4.120 -0.002 0.000 0.246 455 V C 2.787 178.913 176.094 0.052 0.000 1.047 455 V CA 1.068 63.398 62.300 0.051 0.000 1.035 455 V CB -0.563 31.273 31.823 0.022 0.000 0.658 455 V HN 0.165 nan 8.190 nan 0.000 0.452 456 V N 0.033 119.975 119.914 0.047 0.000 2.332 456 V HA -0.292 3.827 4.120 -0.002 0.000 0.248 456 V C 2.433 178.639 176.094 0.188 0.000 1.055 456 V CA 2.163 64.509 62.300 0.076 0.000 1.038 456 V CB -0.693 31.185 31.823 0.092 0.000 0.651 456 V HN 0.628 nan 8.190 nan 0.000 0.450 457 E N -0.206 120.095 120.200 0.167 0.000 2.058 457 E HA -0.232 4.117 4.350 -0.002 0.000 0.194 457 E C 2.344 179.064 176.600 0.200 0.000 0.997 457 E CA 1.118 57.635 56.400 0.196 0.000 0.801 457 E CB -0.189 29.581 29.700 0.117 0.000 0.746 457 E HN 0.399 nan 8.360 nan 0.000 0.450 458 K N 0.576 121.079 120.400 0.172 0.000 2.063 458 K HA -0.128 4.191 4.320 -0.002 0.000 0.208 458 K C 2.042 178.772 176.600 0.217 0.000 1.048 458 K CA 1.225 57.649 56.287 0.228 0.000 0.928 458 K CB -0.595 32.011 32.500 0.176 0.000 0.713 458 K HN 0.129 nan 8.250 nan 0.000 0.442 459 A N 0.360 123.240 122.820 0.100 0.000 1.877 459 A HA -0.120 4.199 4.320 -0.002 0.000 0.216 459 A C 2.217 179.770 177.584 -0.052 0.000 1.186 459 A CA 1.247 53.278 52.037 -0.009 0.000 0.620 459 A CB -0.796 18.124 19.000 -0.133 0.000 0.822 459 A HN 0.221 nan 8.150 nan 0.000 0.443 460 F N -0.044 119.905 119.950 -0.001 0.000 2.095 460 F HA -0.163 4.363 4.527 -0.002 0.000 0.298 460 F C 2.151 177.936 175.800 -0.025 0.000 1.104 460 F CA 1.520 59.501 58.000 -0.032 0.000 1.232 460 F CB -0.296 38.674 39.000 -0.049 0.000 0.987 460 F HN 0.104 nan 8.300 nan 0.000 0.475 461 L N -1.383 119.919 121.223 0.133 0.000 2.141 461 L HA -0.213 4.126 4.340 -0.002 0.000 0.209 461 L C 1.751 178.447 176.870 -0.291 0.000 1.094 461 L CA 1.195 55.968 54.840 -0.111 0.000 0.763 461 L CB -0.458 41.455 42.059 -0.243 0.000 0.908 461 L HN 0.303 nan 8.230 nan 0.000 0.437 462 H N -1.482 117.631 119.070 0.073 0.000 3.170 462 H HA 0.348 4.903 4.556 -0.002 0.000 0.264 462 H C 0.798 176.141 175.328 0.025 0.000 1.113 462 H CA 0.144 56.219 56.048 0.045 0.000 1.194 462 H CB 0.413 30.190 29.762 0.025 0.000 1.553 462 H HN 0.182 nan 8.280 nan 0.000 0.538 463 A N 4.000 126.873 122.820 0.088 0.000 2.511 463 A HA 0.195 4.514 4.320 -0.002 0.000 0.242 463 A C -1.799 175.809 177.584 0.041 0.000 1.069 463 A CA -0.823 51.230 52.037 0.026 0.000 0.763 463 A CB -0.059 18.905 19.000 -0.060 0.000 1.001 463 A HN 0.041 nan 8.150 nan 0.000 0.498 464 P HA -0.021 nan 4.420 nan 0.000 0.269 464 P C 1.056 178.359 177.300 0.005 0.000 1.215 464 P CA -0.481 62.632 63.100 0.021 0.000 0.780 464 P CB 0.507 32.212 31.700 0.009 0.000 0.898 465 L N 1.381 122.590 121.223 -0.023 0.000 2.021 465 L HA -0.207 4.131 4.340 -0.002 0.000 0.215 465 L C 2.309 179.158 176.870 -0.035 0.000 1.074 465 L CA 2.171 56.958 54.840 -0.088 0.000 0.760 465 L CB -1.285 40.509 42.059 -0.441 0.000 0.889 465 L HN 0.460 nan 8.230 nan 0.000 0.433 466 E N -0.465 119.727 120.200 -0.013 0.000 2.106 466 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 466 E C 2.383 178.990 176.600 0.010 0.000 0.984 466 E CA 0.771 57.189 56.400 0.032 0.000 0.806 466 E CB -0.136 29.587 29.700 0.037 0.000 0.750 466 E HN 0.494 nan 8.360 nan 0.000 0.458 467 L N 0.273 121.484 121.223 -0.019 0.000 2.131 467 L HA -0.113 4.225 4.340 -0.002 0.000 0.206 467 L C 2.509 179.320 176.870 -0.099 0.000 1.087 467 L CA 0.275 55.081 54.840 -0.056 0.000 0.767 467 L CB -0.312 41.709 42.059 -0.064 0.000 0.917 467 L HN 0.130 nan 8.230 nan 0.000 0.441 468 L N 0.452 121.627 121.223 -0.081 0.000 2.042 468 L HA -0.169 4.170 4.340 -0.002 0.000 0.210 468 L C 2.609 179.353 176.870 -0.210 0.000 1.076 468 L CA 2.021 56.780 54.840 -0.135 0.000 0.749 468 L CB -0.639 41.402 42.059 -0.029 0.000 0.893 468 L HN 0.143 nan 8.230 nan 0.000 0.432 469 A N -0.846 121.955 122.820 -0.032 0.000 1.933 469 A HA -0.218 4.101 4.320 -0.002 0.000 0.218 469 A C 2.168 179.751 177.584 -0.000 0.000 1.175 469 A CA 1.790 53.891 52.037 0.106 0.000 0.628 469 A CB -0.607 18.592 19.000 0.332 0.000 0.814 469 A HN 0.627 nan 8.150 nan 0.000 0.444 470 E N -0.624 119.557 120.200 -0.030 0.000 2.077 470 E HA -0.180 4.169 4.350 -0.002 0.000 0.193 470 E C 2.110 178.645 176.600 -0.109 0.000 0.989 470 E CA 1.445 57.816 56.400 -0.050 0.000 0.800 470 E CB -0.284 29.383 29.700 -0.055 0.000 0.746 470 E HN 0.672 nan 8.360 nan 0.000 0.452 471 M N -0.019 119.467 119.600 -0.191 0.000 2.086 471 M HA -0.179 4.300 4.480 -0.002 0.000 0.261 471 M C 2.410 178.617 176.300 -0.155 0.000 1.067 471 M CA 1.273 56.416 55.300 -0.262 0.000 1.116 471 M CB -0.205 32.044 32.600 -0.583 0.000 1.348 471 M HN 0.148 nan 8.290 nan 0.000 0.407 472 M N 0.055 119.506 119.600 -0.248 0.000 2.117 472 M HA -0.192 4.287 4.480 -0.002 0.000 0.262 472 M C 1.505 177.715 176.300 -0.150 0.000 1.065 472 M CA 1.682 56.750 55.300 -0.387 0.000 1.114 472 M CB -1.279 30.647 32.600 -1.124 0.000 1.361 472 M HN 0.192 nan 8.290 nan 0.000 0.408 473 D N 0.182 120.575 120.400 -0.012 0.000 2.178 473 D HA -0.177 4.462 4.640 -0.002 0.000 0.201 473 D C 1.887 178.220 176.300 0.054 0.000 0.980 473 D CA 1.127 55.200 54.000 0.121 0.000 0.842 473 D CB -0.243 40.618 40.800 0.101 0.000 0.948 473 D HN 0.520 nan 8.370 nan 0.000 0.472 474 E N 0.066 120.252 120.200 -0.024 0.000 2.072 474 E HA -0.149 4.200 4.350 -0.002 0.000 0.191 474 E C 1.935 178.569 176.600 0.056 0.000 0.985 474 E CA 0.672 57.048 56.400 -0.041 0.000 0.801 474 E CB 0.124 29.790 29.700 -0.056 0.000 0.750 474 E HN 0.062 nan 8.360 nan 0.000 0.452 475 I N 0.471 121.028 120.570 -0.021 0.000 2.202 475 I HA -0.196 3.973 4.170 -0.002 0.000 0.242 475 I C 2.056 178.125 176.117 -0.080 0.000 1.091 475 I CA 1.202 62.449 61.300 -0.088 0.000 1.368 475 I CB -1.245 36.542 38.000 -0.356 0.000 1.058 475 I HN 0.163 nan 8.210 nan 0.000 0.410 476 F N 0.589 120.579 119.950 0.067 0.000 2.259 476 F HA -0.119 4.407 4.527 -0.002 0.000 0.298 476 F C 1.862 177.709 175.800 0.079 0.000 1.088 476 F CA 1.197 59.237 58.000 0.068 0.000 1.358 476 F CB -0.311 38.729 39.000 0.067 0.000 1.040 476 F HN 0.125 nan 8.300 nan 0.000 0.505 477 D N -1.882 118.652 120.400 0.224 0.000 2.497 477 D HA 0.149 4.788 4.640 -0.002 0.000 0.256 477 D C 1.951 178.278 176.300 0.046 0.000 1.273 477 D CA 0.586 54.671 54.000 0.140 0.000 0.812 477 D CB -0.117 40.761 40.800 0.130 0.000 1.190 477 D HN 0.117 nan 8.370 nan 0.000 0.524 478 G N -0.584 108.210 108.800 -0.010 0.000 2.712 478 G HA2 0.045 4.004 3.960 -0.002 0.000 0.212 478 G HA3 0.045 4.004 3.960 -0.002 0.000 0.212 478 G C 0.063 174.672 174.900 -0.485 0.000 1.142 478 G CA 0.441 45.370 45.100 -0.285 0.000 0.789 478 G HN 0.172 nan 8.290 nan 0.000 0.535 479 Y N -1.030 119.280 120.300 0.015 0.000 2.477 479 Y HA 0.555 5.104 4.550 -0.002 0.000 0.347 479 Y C -0.349 175.562 175.900 0.020 0.000 0.981 479 Y CA -1.419 56.688 58.100 0.011 0.000 1.033 479 Y CB 1.703 40.166 38.460 0.005 0.000 1.245 479 Y HN -0.214 nan 8.280 nan 0.000 0.455 480 I N 5.604 126.271 120.570 0.161 0.000 2.416 480 I HA 0.200 4.369 4.170 -0.002 0.000 0.288 480 I C -1.866 174.313 176.117 0.104 0.000 1.051 480 I CA -1.954 59.405 61.300 0.097 0.000 1.375 480 I CB -0.015 38.017 38.000 0.053 0.000 1.407 480 I HN 0.380 nan 8.210 nan 0.000 0.516 481 P HA -0.009 nan 4.420 nan 0.000 0.270 481 P C -0.444 176.912 177.300 0.094 0.000 1.223 481 P CA -0.196 62.964 63.100 0.099 0.000 0.785 481 P CB 0.278 32.033 31.700 0.091 0.000 0.923 482 H N 3.101 122.187 119.070 0.026 0.000 3.094 482 H HA -0.016 4.539 4.556 -0.002 0.000 0.320 482 H C -1.014 174.324 175.328 0.017 0.000 1.000 482 H CA -0.474 55.584 56.048 0.017 0.000 1.413 482 H CB 0.403 30.169 29.762 0.007 0.000 1.405 482 H HN 0.262 nan 8.280 nan 0.000 0.586 483 P HA -0.132 nan 4.420 nan 0.000 0.222 483 P C 0.203 177.522 177.300 0.032 0.000 1.147 483 P CA 1.113 64.152 63.100 -0.102 0.000 0.790 483 P CB 0.595 32.190 31.700 -0.176 0.000 0.780 484 D N -0.793 119.740 120.400 0.222 0.000 2.414 484 D HA -0.045 4.594 4.640 -0.002 0.000 0.237 484 D C 2.012 178.428 176.300 0.193 0.000 0.975 484 D CA 1.863 56.003 54.000 0.234 0.000 0.917 484 D CB -0.729 40.234 40.800 0.272 0.000 1.061 484 D HN 0.244 nan 8.370 nan 0.000 0.480 485 T N -2.684 112.018 114.554 0.247 0.000 3.057 485 T HA 0.283 4.632 4.350 -0.002 0.000 0.254 485 T C 1.740 176.480 174.700 0.066 0.000 1.094 485 T CA 0.968 63.099 62.100 0.052 0.000 1.088 485 T CB 0.422 69.224 68.868 -0.110 0.000 0.934 485 T HN 0.216 nan 8.240 nan 0.000 0.497 486 G N 1.710 110.582 108.800 0.120 0.000 2.168 486 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.263 486 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.263 486 G C 0.045 174.994 174.900 0.081 0.000 0.977 486 G CA 0.249 45.404 45.100 0.090 0.000 0.659 486 G HN 0.665 nan 8.290 nan 0.000 0.533 487 K N 1.275 121.719 120.400 0.075 0.000 2.451 487 K HA 0.318 4.636 4.320 -0.002 0.000 0.280 487 K C 0.514 177.161 176.600 0.078 0.000 1.020 487 K CA 0.807 57.125 56.287 0.053 0.000 1.008 487 K CB 0.377 32.879 32.500 0.003 0.000 0.917 487 K HN 0.589 nan 8.250 nan 0.000 0.478 488 D N 1.358 121.799 120.400 0.069 0.000 2.592 488 D HA 0.260 4.899 4.640 -0.002 0.000 0.259 488 D C 0.722 177.040 176.300 0.032 0.000 1.144 488 D CA -0.611 53.432 54.000 0.072 0.000 1.080 488 D CB 0.443 41.301 40.800 0.096 0.000 1.225 488 D HN 0.283 nan 8.370 nan 0.000 0.619 489 A N -0.505 122.323 122.820 0.014 0.000 1.908 489 A HA -0.125 4.194 4.320 -0.002 0.000 0.218 489 A C 1.990 179.532 177.584 -0.071 0.000 1.181 489 A CA 1.496 53.477 52.037 -0.094 0.000 0.627 489 A CB -0.966 17.947 19.000 -0.144 0.000 0.818 489 A HN 0.485 nan 8.150 nan 0.000 0.445 490 L N 0.213 121.427 121.223 -0.015 0.000 2.046 490 L HA -0.168 4.171 4.340 -0.002 0.000 0.208 490 L C 1.753 178.623 176.870 0.001 0.000 1.077 490 L CA 2.305 57.132 54.840 -0.021 0.000 0.747 490 L CB -0.725 41.365 42.059 0.051 0.000 0.896 490 L HN 0.372 nan 8.230 nan 0.000 0.432 491 D N -0.410 120.024 120.400 0.056 0.000 2.104 491 D HA -0.217 4.422 4.640 -0.002 0.000 0.194 491 D C 2.329 178.712 176.300 0.138 0.000 0.994 491 D CA 1.918 55.997 54.000 0.132 0.000 0.830 491 D CB -0.072 40.794 40.800 0.109 0.000 0.959 491 D HN 0.416 nan 8.370 nan 0.000 0.452 492 I N 0.463 121.058 120.570 0.041 0.000 2.179 492 I HA -0.260 3.908 4.170 -0.002 0.000 0.242 492 I C 2.573 178.693 176.117 0.005 0.000 1.088 492 I CA 0.924 62.235 61.300 0.018 0.000 1.357 492 I CB -0.136 37.830 38.000 -0.057 0.000 1.051 492 I HN -0.051 nan 8.210 nan 0.000 0.409 493 M N -0.596 118.965 119.600 -0.065 0.000 2.132 493 M HA -0.196 4.283 4.480 -0.002 0.000 0.263 493 M C 2.410 178.629 176.300 -0.136 0.000 1.065 493 M CA 1.760 56.999 55.300 -0.101 0.000 1.122 493 M CB -0.258 32.256 32.600 -0.143 0.000 1.365 493 M HN 0.191 nan 8.290 nan 0.000 0.411 494 M N -0.999 118.480 119.600 -0.202 0.000 2.202 494 M HA -0.179 4.300 4.480 -0.002 0.000 0.262 494 M C 0.910 176.802 176.300 -0.680 0.000 1.063 494 M CA 1.682 56.711 55.300 -0.453 0.000 1.097 494 M CB -0.180 32.071 32.600 -0.583 0.000 1.382 494 M HN 0.187 nan 8.290 nan 0.000 0.413 495 F N -2.352 117.455 119.950 -0.237 0.000 2.653 495 F HA 0.166 4.692 4.527 -0.002 0.000 0.304 495 F C 1.043 176.647 175.800 -0.326 0.000 1.092 495 F CA -0.299 57.464 58.000 -0.394 0.000 1.279 495 F CB -0.224 38.552 39.000 -0.374 0.000 1.044 495 F HN 0.080 nan 8.300 nan 0.000 0.564 496 H N 2.037 120.998 119.070 -0.182 0.000 2.562 496 H HA 0.046 4.601 4.556 -0.002 0.000 0.352 496 H C 1.268 176.441 175.328 -0.259 0.000 1.125 496 H CA 0.069 56.003 56.048 -0.191 0.000 1.379 496 H CB 1.242 30.921 29.762 -0.139 0.000 1.464 496 H HN 0.371 nan 8.280 nan 0.000 0.563 497 Q N 2.839 122.131 119.800 -0.847 0.000 2.234 497 Q HA -0.134 4.204 4.340 -0.002 0.000 0.206 497 Q C 0.339 176.098 176.000 -0.401 0.000 0.980 497 Q CA 1.728 57.117 55.803 -0.690 0.000 0.869 497 Q CB 0.018 28.180 28.738 -0.960 0.000 0.912 497 Q HN 0.477 nan 8.270 nan 0.000 0.436 498 F N 0.025 120.076 119.950 0.169 0.000 2.592 498 F HA 0.396 4.922 4.527 -0.002 0.000 0.280 498 F C 2.372 178.301 175.800 0.215 0.000 1.083 498 F CA 0.077 58.229 58.000 0.253 0.000 1.365 498 F CB -0.727 38.361 39.000 0.147 0.000 1.100 498 F HN 0.133 nan 8.300 nan 0.000 0.633 499 G N 1.141 110.170 108.800 0.381 0.000 2.462 499 G HA2 -0.350 3.609 3.960 -0.002 0.000 0.220 499 G HA3 -0.350 3.609 3.960 -0.002 0.000 0.220 499 G C 1.361 176.253 174.900 -0.014 0.000 1.121 499 G CA 1.308 46.459 45.100 0.086 0.000 0.758 499 G HN 0.524 nan 8.290 nan 0.000 0.559 500 N N -0.633 118.014 118.700 -0.089 0.000 2.205 500 N HA -0.188 4.550 4.740 -0.002 0.000 0.186 500 N C 1.760 177.106 175.510 -0.274 0.000 1.015 500 N CA 1.400 54.284 53.050 -0.277 0.000 0.862 500 N CB -0.586 37.640 38.487 -0.436 0.000 0.986 500 N HN 0.410 nan 8.380 nan 0.000 0.429 501 Y N 0.043 120.305 120.300 -0.064 0.000 2.314 501 Y HA 0.042 4.591 4.550 -0.002 0.000 0.293 501 Y C 2.359 178.204 175.900 -0.091 0.000 1.129 501 Y CA 0.595 58.658 58.100 -0.062 0.000 1.201 501 Y CB -0.217 38.216 38.460 -0.045 0.000 0.999 501 Y HN -0.009 nan 8.280 nan 0.000 0.541 502 V N -1.112 118.826 119.914 0.039 0.000 2.358 502 V HA -0.238 3.880 4.120 -0.002 0.000 0.246 502 V C 2.171 178.136 176.094 -0.215 0.000 1.047 502 V CA 1.569 63.829 62.300 -0.067 0.000 1.035 502 V CB -0.765 31.032 31.823 -0.044 0.000 0.658 502 V HN 0.222 nan 8.190 nan 0.000 0.452 503 V N -0.359 119.433 119.914 -0.203 0.000 2.407 503 V HA -0.314 3.804 4.120 -0.002 0.000 0.248 503 V C 2.430 178.411 176.094 -0.189 0.000 1.055 503 V CA 1.916 64.072 62.300 -0.240 0.000 1.049 503 V CB -0.824 30.870 31.823 -0.215 0.000 0.662 503 V HN 0.580 nan 8.190 nan 0.000 0.455 504 Q N -1.062 118.653 119.800 -0.142 0.000 2.096 504 Q HA -0.263 4.076 4.340 -0.002 0.000 0.204 504 Q C 2.481 178.440 176.000 -0.067 0.000 0.982 504 Q CA 2.048 57.797 55.803 -0.089 0.000 0.850 504 Q CB -0.552 28.152 28.738 -0.056 0.000 0.901 504 Q HN 0.741 nan 8.270 nan 0.000 0.422 505 C N 0.510 119.762 119.300 -0.080 0.000 2.432 505 C HA -0.141 4.317 4.460 -0.002 0.000 0.277 505 C C 2.580 177.484 174.990 -0.142 0.000 1.249 505 C CA 0.809 59.782 59.018 -0.075 0.000 1.725 505 C CB -0.764 26.941 27.740 -0.058 0.000 2.028 505 C HN 0.527 nan 8.230 nan 0.000 0.477 506 M N 0.050 119.461 119.600 -0.314 0.000 2.080 506 M HA -0.160 4.318 4.480 -0.002 0.000 0.260 506 M C 2.076 178.334 176.300 -0.069 0.000 1.068 506 M CA 1.817 56.915 55.300 -0.337 0.000 1.109 506 M CB -0.627 31.660 32.600 -0.522 0.000 1.342 506 M HN 0.451 nan 8.290 nan 0.000 0.405 507 L N -0.071 121.125 121.223 -0.046 0.000 2.046 507 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 507 L C 2.290 179.193 176.870 0.056 0.000 1.077 507 L CA 1.977 56.840 54.840 0.037 0.000 0.747 507 L CB -0.903 41.163 42.059 0.012 0.000 0.896 507 L HN 0.203 nan 8.230 nan 0.000 0.432 508 T N -0.076 114.493 114.554 0.025 0.000 2.788 508 T HA -0.136 4.213 4.350 -0.002 0.000 0.268 508 T C 1.980 176.709 174.700 0.050 0.000 1.044 508 T CA 1.898 64.017 62.100 0.032 0.000 1.139 508 T CB -0.321 68.560 68.868 0.021 0.000 0.867 508 T HN 0.309 nan 8.240 nan 0.000 0.454 509 I N 0.745 121.357 120.570 0.070 0.000 2.163 509 I HA -0.226 3.943 4.170 -0.002 0.000 0.243 509 I C 2.638 178.861 176.117 0.177 0.000 1.085 509 I CA 1.021 62.394 61.300 0.122 0.000 1.347 509 I CB -0.406 37.710 38.000 0.193 0.000 1.044 509 I HN 0.331 nan 8.210 nan 0.000 0.408 510 C N -0.112 119.351 119.300 0.272 0.000 2.429 510 C HA -0.168 4.291 4.460 -0.002 0.000 0.277 510 C C 3.092 178.177 174.990 0.159 0.000 1.262 510 C CA 0.417 59.649 59.018 0.356 0.000 1.733 510 C CB -1.144 26.835 27.740 0.399 0.000 2.010 510 C HN 0.631 nan 8.230 nan 0.000 0.483 511 C N 0.525 119.886 119.300 0.102 0.000 2.440 511 C HA -0.097 4.362 4.460 -0.002 0.000 0.278 511 C C 2.330 177.323 174.990 0.004 0.000 1.295 511 C CA 1.093 60.141 59.018 0.050 0.000 1.738 511 C CB -1.293 26.474 27.740 0.046 0.000 1.987 511 C HN 0.583 nan 8.230 nan 0.000 0.492 512 D N 1.053 121.447 120.400 -0.010 0.000 2.117 512 D HA -0.070 4.569 4.640 -0.002 0.000 0.197 512 D C 2.303 178.532 176.300 -0.118 0.000 0.987 512 D CA 1.691 55.661 54.000 -0.050 0.000 0.829 512 D CB -0.498 40.275 40.800 -0.046 0.000 0.961 512 D HN 0.485 nan 8.370 nan 0.000 0.460 513 A N 0.670 123.363 122.820 -0.212 0.000 1.877 513 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 513 A C 2.431 179.886 177.584 -0.215 0.000 1.186 513 A CA 2.117 53.907 52.037 -0.411 0.000 0.620 513 A CB -0.834 17.499 19.000 -1.111 0.000 0.822 513 A HN 0.236 nan 8.150 nan 0.000 0.443 514 V N -1.451 118.405 119.914 -0.097 0.000 2.809 514 V HA -0.071 4.048 4.120 -0.002 0.000 0.256 514 V C 2.082 178.152 176.094 -0.041 0.000 1.080 514 V CA 2.123 64.399 62.300 -0.040 0.000 1.102 514 V CB -0.872 30.955 31.823 0.006 0.000 0.705 514 V HN 0.691 nan 8.190 nan 0.000 0.475 515 S N -0.118 115.556 115.700 -0.044 0.000 2.575 515 S HA 0.406 4.875 4.470 -0.002 0.000 0.215 515 S C 1.729 176.304 174.600 -0.041 0.000 0.966 515 S CA 0.676 58.856 58.200 -0.033 0.000 0.911 515 S CB 0.133 63.319 63.200 -0.022 0.000 0.780 515 S HN 1.807 nan 8.310 nan 0.000 0.514 516 G N 1.966 110.729 108.800 -0.061 0.000 2.143 516 G HA2 -0.286 3.673 3.960 -0.002 0.000 0.249 516 G HA3 -0.286 3.673 3.960 -0.002 0.000 0.249 516 G C 0.821 175.689 174.900 -0.054 0.000 0.981 516 G CA 0.271 45.335 45.100 -0.060 0.000 0.665 516 G HN 0.563 nan 8.290 nan 0.000 0.528 517 R N -0.494 119.972 120.500 -0.056 0.000 2.275 517 R HA 0.153 4.492 4.340 -0.002 0.000 0.199 517 R C 1.325 177.592 176.300 -0.056 0.000 0.989 517 R CA 0.764 56.839 56.100 -0.043 0.000 1.016 517 R CB 0.318 30.599 30.300 -0.032 0.000 0.918 517 R HN 0.416 nan 8.270 nan 0.000 0.473 518 R N 1.247 121.691 120.500 -0.094 0.000 2.561 518 R HA 0.099 4.437 4.340 -0.002 0.000 0.297 518 R C -1.165 175.055 176.300 -0.134 0.000 0.969 518 R CA -0.728 55.303 56.100 -0.115 0.000 0.879 518 R CB 1.439 31.640 30.300 -0.166 0.000 1.178 518 R HN -0.215 nan 8.270 nan 0.000 0.445 519 Q N 1.898 121.653 119.800 -0.076 0.000 2.289 519 Q HA 0.049 4.388 4.340 -0.002 0.000 0.273 519 Q C 0.139 176.114 176.000 -0.042 0.000 1.029 519 Q CA 0.783 56.559 55.803 -0.044 0.000 0.896 519 Q CB 1.345 30.082 28.738 -0.001 0.000 1.182 519 Q HN 0.755 nan 8.270 nan 0.000 0.385 520 T N 0.051 114.595 114.554 -0.016 0.000 3.022 520 T HA 0.269 4.618 4.350 -0.002 0.000 0.250 520 T C 0.096 174.930 174.700 0.225 0.000 1.060 520 T CA -0.116 62.037 62.100 0.087 0.000 1.013 520 T CB 0.224 69.129 68.868 0.061 0.000 0.982 520 T HN 0.414 nan 8.240 nan 0.000 0.508 521 K N 1.792 122.276 120.400 0.140 0.000 2.249 521 K HA 0.549 4.868 4.320 -0.002 0.000 0.280 521 K C -0.328 176.385 176.600 0.189 0.000 1.033 521 K CA -0.182 56.205 56.287 0.167 0.000 0.946 521 K CB 0.928 33.471 32.500 0.071 0.000 1.005 521 K HN 0.439 nan 8.250 nan 0.000 0.469 522 E N 0.512 120.876 120.200 0.273 0.000 2.419 522 E HA 0.212 4.560 4.350 -0.002 0.000 0.285 522 E C -0.506 176.281 176.600 0.311 0.000 1.079 522 E CA -0.028 56.495 56.400 0.205 0.000 0.864 522 E CB 1.053 30.816 29.700 0.105 0.000 1.216 522 E HN 0.650 nan 8.360 nan 0.000 0.428 523 G N 1.787 110.707 108.800 0.199 0.000 2.225 523 G HA2 -0.130 3.828 3.960 -0.002 0.000 0.267 523 G HA3 -0.130 3.828 3.960 -0.002 0.000 0.267 523 G C 0.916 175.935 174.900 0.198 0.000 1.024 523 G CA 1.041 46.258 45.100 0.195 0.000 0.784 523 G HN 1.717 nan 8.290 nan 0.000 0.507 524 G N -2.444 106.459 108.800 0.172 0.000 2.143 524 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.248 524 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.248 524 G C 0.084 175.106 174.900 0.203 0.000 0.991 524 G CA 0.873 46.060 45.100 0.144 0.000 0.689 524 G HN 2.008 nan 8.290 nan 0.000 0.522 525 Y N -0.210 120.115 120.300 0.040 0.000 2.552 525 Y HA 0.538 5.086 4.550 -0.002 0.000 0.337 525 Y C -1.303 174.574 175.900 -0.037 0.000 1.094 525 Y CA -1.307 56.745 58.100 -0.080 0.000 1.028 525 Y CB 1.999 40.297 38.460 -0.269 0.000 1.321 525 Y HN 0.048 nan 8.280 nan 0.000 0.456 526 D N 2.284 122.351 120.400 -0.555 0.000 2.347 526 D HA 0.159 4.798 4.640 -0.002 0.000 0.235 526 D C -0.261 175.923 176.300 -0.193 0.000 1.149 526 D CA 0.138 53.984 54.000 -0.256 0.000 0.850 526 D CB 0.488 41.115 40.800 -0.288 0.000 1.061 526 D HN 0.677 nan 8.370 nan 0.000 0.487 527 H N 2.314 121.473 119.070 0.149 0.000 2.555 527 H HA 0.268 4.822 4.556 -0.002 0.000 0.283 527 H C 1.706 177.160 175.328 0.209 0.000 1.037 527 H CA 0.419 56.608 56.048 0.234 0.000 1.169 527 H CB 0.530 30.446 29.762 0.256 0.000 1.375 527 H HN 0.487 nan 8.280 nan 0.000 0.582 528 A N 0.896 123.851 122.820 0.225 0.000 1.917 528 A HA -0.226 4.093 4.320 -0.002 0.000 0.219 528 A C 2.249 179.895 177.584 0.103 0.000 1.182 528 A CA 1.660 53.808 52.037 0.184 0.000 0.633 528 A CB -0.679 18.348 19.000 0.046 0.000 0.819 528 A HN 0.606 nan 8.150 nan 0.000 0.448 529 I N -0.456 120.129 120.570 0.025 0.000 2.264 529 I HA -0.248 3.921 4.170 -0.002 0.000 0.248 529 I C 2.309 178.305 176.117 -0.202 0.000 1.111 529 I CA 1.872 63.139 61.300 -0.054 0.000 1.382 529 I CB -0.049 37.940 38.000 -0.019 0.000 1.060 529 I HN 0.293 nan 8.210 nan 0.000 0.418 530 S N 0.690 116.201 115.700 -0.315 0.000 2.355 530 S HA -0.115 4.354 4.470 -0.002 0.000 0.222 530 S C 1.639 175.428 174.600 -1.352 0.000 1.031 530 S CA 1.360 59.019 58.200 -0.902 0.000 0.993 530 S CB -0.458 62.164 63.200 -0.964 0.000 0.859 530 S HN 0.442 nan 8.310 nan 0.000 0.453 531 F N 2.088 121.647 119.950 -0.651 0.000 2.171 531 F HA -0.108 4.418 4.527 -0.002 0.000 0.300 531 F C 2.656 178.372 175.800 -0.139 0.000 1.090 531 F CA 1.024 58.877 58.000 -0.245 0.000 1.293 531 F CB -0.602 38.405 39.000 0.010 0.000 1.013 531 F HN 0.208 nan 8.300 nan 0.000 0.486 532 Q N -0.358 119.444 119.800 0.003 0.000 2.124 532 Q HA -0.226 4.113 4.340 -0.002 0.000 0.202 532 Q C 1.851 177.805 176.000 -0.078 0.000 0.977 532 Q CA 1.569 57.361 55.803 -0.018 0.000 0.850 532 Q CB -0.299 28.418 28.738 -0.035 0.000 0.901 532 Q HN 0.317 nan 8.270 nan 0.000 0.429 533 D N -0.066 120.203 120.400 -0.217 0.000 2.084 533 D HA -0.164 4.475 4.640 -0.002 0.000 0.196 533 D C 1.472 177.696 176.300 -0.126 0.000 0.985 533 D CA 1.060 54.926 54.000 -0.224 0.000 0.826 533 D CB -0.029 40.557 40.800 -0.357 0.000 0.978 533 D HN 0.284 nan 8.370 nan 0.000 0.456 534 W N 0.630 121.898 121.300 -0.052 0.000 2.363 534 W HA -0.079 4.580 4.660 -0.002 0.000 0.296 534 W C 2.243 178.764 176.519 0.002 0.000 1.212 534 W CA 0.019 57.328 57.345 -0.060 0.000 1.260 534 W CB -1.472 28.091 29.460 0.172 0.000 1.131 534 W HN 0.116 nan 8.180 nan 0.000 0.530 535 L N 1.530 122.909 121.223 0.259 0.000 2.017 535 L HA -0.161 4.178 4.340 -0.002 0.000 0.208 535 L C 2.255 179.201 176.870 0.126 0.000 1.073 535 L CA 1.997 56.954 54.840 0.195 0.000 0.745 535 L CB -0.923 41.226 42.059 0.150 0.000 0.894 535 L HN -0.162 nan 8.230 nan 0.000 0.432 536 K N -0.520 119.912 120.400 0.053 0.000 2.097 536 K HA -0.193 4.126 4.320 -0.002 0.000 0.206 536 K C 2.087 178.713 176.600 0.044 0.000 1.049 536 K CA 1.641 57.948 56.287 0.034 0.000 0.933 536 K CB -0.131 32.357 32.500 -0.020 0.000 0.717 536 K HN 0.385 nan 8.250 nan 0.000 0.442 537 K N 0.791 121.161 120.400 -0.049 0.000 2.025 537 K HA -0.071 4.248 4.320 -0.002 0.000 0.207 537 K C 2.151 178.764 176.600 0.022 0.000 1.049 537 K CA 1.036 57.246 56.287 -0.128 0.000 0.933 537 K CB -0.120 32.043 32.500 -0.562 0.000 0.714 537 K HN 0.064 nan 8.250 nan 0.000 0.438 538 L N 0.389 121.681 121.223 0.116 0.000 2.046 538 L HA -0.208 4.131 4.340 -0.002 0.000 0.208 538 L C 2.791 179.736 176.870 0.125 0.000 1.077 538 L CA 1.196 56.143 54.840 0.178 0.000 0.747 538 L CB -0.639 41.548 42.059 0.215 0.000 0.896 538 L HN 0.393 nan 8.230 nan 0.000 0.432 539 H N -0.672 118.426 119.070 0.046 0.000 2.357 539 H HA -0.168 4.387 4.556 -0.002 0.000 0.301 539 H C 2.420 177.761 175.328 0.021 0.000 1.082 539 H CA 1.777 57.842 56.048 0.028 0.000 1.342 539 H CB 0.310 30.085 29.762 0.023 0.000 1.389 539 H HN 0.261 nan 8.280 nan 0.000 0.511 540 S N -0.134 115.624 115.700 0.096 0.000 2.368 540 S HA -0.158 4.311 4.470 -0.002 0.000 0.225 540 S C 2.347 176.939 174.600 -0.014 0.000 1.030 540 S CA 1.363 59.585 58.200 0.035 0.000 0.999 540 S CB -0.174 63.068 63.200 0.070 0.000 0.844 540 S HN 0.366 nan 8.310 nan 0.000 0.459 541 R N 0.955 121.465 120.500 0.017 0.000 2.073 541 R HA 0.060 4.399 4.340 -0.002 0.000 0.234 541 R C 2.097 178.390 176.300 -0.011 0.000 1.134 541 R CA 1.953 58.070 56.100 0.028 0.000 0.952 541 R CB -1.233 29.108 30.300 0.069 0.000 0.850 541 R HN 0.358 nan 8.270 nan 0.000 0.433 542 V N 0.167 120.049 119.914 -0.054 0.000 2.427 542 V HA -0.226 3.893 4.120 -0.002 0.000 0.248 542 V C 2.018 178.039 176.094 -0.121 0.000 1.051 542 V CA 2.305 64.554 62.300 -0.085 0.000 1.048 542 V CB -0.621 31.143 31.823 -0.098 0.000 0.666 542 V HN 0.465 nan 8.190 nan 0.000 0.456 543 T N -0.328 114.105 114.554 -0.203 0.000 2.674 543 T HA -0.227 4.122 4.350 -0.002 0.000 0.265 543 T C 1.955 176.606 174.700 -0.083 0.000 1.039 543 T CA 1.637 63.622 62.100 -0.192 0.000 1.150 543 T CB -0.216 68.500 68.868 -0.253 0.000 0.864 543 T HN 0.451 nan 8.240 nan 0.000 0.427 544 K N 0.641 121.018 120.400 -0.039 0.000 2.097 544 K HA -0.037 4.281 4.320 -0.002 0.000 0.206 544 K C 1.756 178.383 176.600 0.046 0.000 1.049 544 K CA 0.891 57.186 56.287 0.014 0.000 0.933 544 K CB 0.084 32.602 32.500 0.030 0.000 0.717 544 K HN 0.161 nan 8.250 nan 0.000 0.442 545 E N 0.408 120.638 120.200 0.049 0.000 2.437 545 E HA 0.017 4.366 4.350 -0.002 0.000 0.195 545 E C 1.111 177.768 176.600 0.095 0.000 1.029 545 E CA -0.064 56.403 56.400 0.112 0.000 0.948 545 E CB 0.412 30.216 29.700 0.173 0.000 1.082 545 E HN 0.191 nan 8.360 nan 0.000 0.456 546 R N -0.049 120.446 120.500 -0.009 0.000 2.105 546 R HA -0.184 4.155 4.340 -0.002 0.000 0.239 546 R C 1.338 177.584 176.300 -0.090 0.000 1.135 546 R CA 1.586 57.629 56.100 -0.096 0.000 0.967 546 R CB 0.012 30.179 30.300 -0.221 0.000 0.861 546 R HN 0.305 nan 8.270 nan 0.000 0.442 547 H N -0.831 118.275 119.070 0.059 0.000 2.293 547 H HA -0.023 4.531 4.556 -0.002 0.000 0.300 547 H C 2.351 177.733 175.328 0.090 0.000 1.082 547 H CA 1.973 58.052 56.048 0.052 0.000 1.308 547 H CB 0.043 29.822 29.762 0.029 0.000 1.375 547 H HN 0.127 nan 8.280 nan 0.000 0.495 548 R N 0.219 120.873 120.500 0.257 0.000 2.081 548 R HA -0.097 4.242 4.340 -0.002 0.000 0.235 548 R C 2.244 178.846 176.300 0.504 0.000 1.131 548 R CA 1.157 57.438 56.100 0.302 0.000 0.960 548 R CB -0.264 30.165 30.300 0.215 0.000 0.856 548 R HN 0.274 nan 8.270 nan 0.000 0.436 549 L N 0.537 122.015 121.223 0.425 0.000 2.131 549 L HA -0.157 4.181 4.340 -0.002 0.000 0.210 549 L C 2.403 179.415 176.870 0.238 0.000 1.092 549 L CA 1.388 56.418 54.840 0.317 0.000 0.759 549 L CB -0.414 41.685 42.059 0.066 0.000 0.903 549 L HN 0.287 nan 8.230 nan 0.000 0.435 550 S N -0.576 115.203 115.700 0.132 0.000 2.515 550 S HA -0.111 4.358 4.470 -0.002 0.000 0.231 550 S C 1.879 176.482 174.600 0.006 0.000 0.987 550 S CA 0.340 58.569 58.200 0.049 0.000 0.936 550 S CB -0.326 62.879 63.200 0.008 0.000 0.766 550 S HN 0.401 nan 8.310 nan 0.000 0.528 551 R N -0.332 120.154 120.500 -0.023 0.000 2.235 551 R HA 0.215 4.554 4.340 -0.002 0.000 0.213 551 R C -0.576 175.386 176.300 -0.563 0.000 1.059 551 R CA 0.582 56.481 56.100 -0.335 0.000 0.997 551 R CB -0.077 29.892 30.300 -0.552 0.000 0.884 551 R HN 0.435 nan 8.270 nan 0.000 0.462 552 F N -1.340 118.627 119.950 0.029 0.000 2.546 552 F HA 0.246 4.771 4.527 -0.002 0.000 0.320 552 F C 1.377 177.152 175.800 -0.041 0.000 1.076 552 F CA -0.788 57.208 58.000 -0.006 0.000 0.928 552 F CB 1.926 40.920 39.000 -0.009 0.000 1.189 552 F HN -0.266 nan 8.300 nan 0.000 0.465 553 S N 0.463 116.237 115.700 0.124 0.000 2.374 553 S HA -0.236 4.233 4.470 -0.002 0.000 0.227 553 S C 2.241 176.848 174.600 0.011 0.000 1.037 553 S CA 1.923 60.153 58.200 0.049 0.000 1.024 553 S CB -0.447 62.776 63.200 0.039 0.000 0.861 553 S HN 0.796 nan 8.310 nan 0.000 0.456 554 S N 1.645 117.328 115.700 -0.028 0.000 2.368 554 S HA -0.048 4.420 4.470 -0.002 0.000 0.225 554 S C 2.092 176.625 174.600 -0.112 0.000 1.030 554 S CA 1.210 59.326 58.200 -0.140 0.000 0.999 554 S CB -1.168 61.854 63.200 -0.296 0.000 0.844 554 S HN 0.528 nan 8.310 nan 0.000 0.459 555 G N 1.816 110.583 108.800 -0.055 0.000 2.402 555 G HA2 -0.092 3.866 3.960 -0.002 0.000 0.216 555 G HA3 -0.092 3.866 3.960 -0.002 0.000 0.216 555 G C 1.529 176.415 174.900 -0.023 0.000 1.162 555 G CA 0.644 45.712 45.100 -0.053 0.000 0.777 555 G HN 0.564 nan 8.290 nan 0.000 0.539 556 K N 0.226 120.629 120.400 0.005 0.000 2.103 556 K HA -0.073 4.246 4.320 -0.002 0.000 0.207 556 K C 2.407 179.000 176.600 -0.012 0.000 1.048 556 K CA 1.247 57.531 56.287 -0.004 0.000 0.930 556 K CB -0.107 32.395 32.500 0.003 0.000 0.716 556 K HN 0.236 nan 8.250 nan 0.000 0.444 557 K N 0.783 121.172 120.400 -0.018 0.000 2.057 557 K HA -0.079 4.240 4.320 -0.002 0.000 0.207 557 K C 2.100 178.687 176.600 -0.022 0.000 1.049 557 K CA 1.271 57.548 56.287 -0.017 0.000 0.931 557 K CB 0.076 32.563 32.500 -0.022 0.000 0.714 557 K HN 0.083 nan 8.250 nan 0.000 0.440 558 M N 0.183 119.758 119.600 -0.042 0.000 2.175 558 M HA -0.120 4.359 4.480 -0.002 0.000 0.264 558 M C 2.102 178.389 176.300 -0.021 0.000 1.063 558 M CA 1.344 56.620 55.300 -0.039 0.000 1.119 558 M CB -0.227 32.330 32.600 -0.070 0.000 1.377 558 M HN 0.149 nan 8.290 nan 0.000 0.415 559 I N 0.209 120.762 120.570 -0.028 0.000 2.226 559 I HA -0.294 3.875 4.170 -0.002 0.000 0.245 559 I C 2.572 178.686 176.117 -0.004 0.000 1.100 559 I CA 1.448 62.734 61.300 -0.023 0.000 1.374 559 I CB -0.423 37.558 38.000 -0.032 0.000 1.057 559 I HN 0.391 nan 8.210 nan 0.000 0.413 560 E N 0.518 120.716 120.200 -0.003 0.000 2.072 560 E HA -0.203 4.146 4.350 -0.002 0.000 0.191 560 E C 2.055 178.663 176.600 0.014 0.000 0.985 560 E CA 1.744 58.148 56.400 0.006 0.000 0.801 560 E CB 0.057 29.760 29.700 0.005 0.000 0.750 560 E HN 0.387 nan 8.360 nan 0.000 0.452 561 T N 1.527 116.089 114.554 0.013 0.000 2.684 561 T HA -0.151 4.198 4.350 -0.002 0.000 0.267 561 T C 1.888 176.609 174.700 0.034 0.000 1.036 561 T CA 1.321 63.433 62.100 0.021 0.000 1.148 561 T CB -0.182 68.697 68.868 0.018 0.000 0.863 561 T HN 0.158 nan 8.240 nan 0.000 0.436 562 L N 0.540 121.790 121.223 0.045 0.000 2.093 562 L HA -0.020 4.319 4.340 -0.002 0.000 0.208 562 L C 2.990 179.901 176.870 0.068 0.000 1.085 562 L CA 1.010 55.898 54.840 0.080 0.000 0.755 562 L CB -0.602 41.533 42.059 0.128 0.000 0.904 562 L HN 0.230 nan 8.230 nan 0.000 0.435 563 A N 0.427 123.275 122.820 0.046 0.000 1.902 563 A HA -0.243 4.076 4.320 -0.002 0.000 0.217 563 A C 2.005 179.605 177.584 0.027 0.000 1.181 563 A CA 2.137 54.195 52.037 0.036 0.000 0.623 563 A CB -0.838 18.175 19.000 0.022 0.000 0.818 563 A HN 0.535 nan 8.150 nan 0.000 0.443 564 N N -0.671 118.043 118.700 0.023 0.000 2.289 564 N HA -0.124 4.615 4.740 -0.002 0.000 0.184 564 N C 1.600 177.120 175.510 0.016 0.000 1.016 564 N CA 1.015 54.075 53.050 0.017 0.000 0.872 564 N CB -0.167 38.330 38.487 0.016 0.000 0.973 564 N HN 0.392 nan 8.380 nan 0.000 0.433 565 L N 1.830 123.066 121.223 0.021 0.000 2.027 565 L HA -0.065 4.273 4.340 -0.002 0.000 0.206 565 L C 2.044 178.919 176.870 0.007 0.000 1.074 565 L CA 1.475 56.324 54.840 0.015 0.000 0.745 565 L CB -0.333 41.740 42.059 0.023 0.000 0.898 565 L HN -0.009 nan 8.230 nan 0.000 0.433 566 R N -0.711 119.796 120.500 0.012 0.000 2.117 566 R HA -0.114 4.225 4.340 -0.002 0.000 0.243 566 R C 1.562 177.863 176.300 0.003 0.000 1.143 566 R CA 0.991 57.093 56.100 0.004 0.000 0.968 566 R CB -0.671 29.637 30.300 0.014 0.000 0.863 566 R HN 0.393 nan 8.270 nan 0.000 0.444 567 S N 0.000 115.704 115.700 0.007 0.000 2.498 567 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 567 S CA 0.000 58.203 58.200 0.005 0.000 1.107 567 S CB 0.000 63.204 63.200 0.007 0.000 0.593 567 S HN 0.000 nan 8.310 nan 0.000 0.517