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 3k5q_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 0.000 176.617 176.870 -0.422 0.000 1.165 168 L CA 0.000 54.553 54.840 -0.479 0.000 0.813 168 L CB 0.000 41.715 42.059 -0.574 0.000 0.961 169 P HA 0.006 nan 4.420 nan 0.000 0.265 169 P C 0.411 177.421 177.300 -0.483 0.000 1.193 169 P CA 0.096 62.964 63.100 -0.387 0.000 0.765 169 P CB 1.130 32.604 31.700 -0.376 0.000 0.823 170 T N 1.902 116.325 114.554 -0.219 0.000 2.788 170 T HA -0.099 4.249 4.350 -0.002 0.000 0.268 170 T C 1.451 176.079 174.700 -0.119 0.000 1.044 170 T CA 1.265 63.278 62.100 -0.144 0.000 1.139 170 T CB -0.454 68.396 68.868 -0.030 0.000 0.867 170 T HN 0.618 nan 8.240 nan 0.000 0.454 171 W N 1.589 122.890 121.300 0.001 0.000 2.364 171 W HA -0.068 4.591 4.660 -0.002 0.000 0.281 171 W C 1.822 178.353 176.519 0.019 0.000 1.219 171 W CA 1.128 58.480 57.345 0.012 0.000 1.220 171 W CB -1.189 28.285 29.460 0.025 0.000 1.127 171 W HN 0.455 nan 8.180 nan 0.000 0.556 172 S N 0.436 115.679 115.700 -0.762 0.000 2.593 172 S HA 0.217 4.685 4.470 -0.002 0.000 0.217 172 S C 0.721 175.136 174.600 -0.308 0.000 0.966 172 S CA -0.235 57.557 58.200 -0.680 0.000 0.914 172 S CB -0.673 61.895 63.200 -1.054 0.000 0.776 172 S HN 0.186 nan 8.310 nan 0.000 0.523 173 L N 1.985 123.067 121.223 -0.234 0.000 2.352 173 L HA 0.573 4.912 4.340 -0.002 0.000 0.269 173 L C 0.241 177.065 176.870 -0.076 0.000 1.034 173 L CA -1.134 53.613 54.840 -0.156 0.000 0.806 173 L CB 0.935 42.897 42.059 -0.162 0.000 1.244 173 L HN 0.195 nan 8.230 nan 0.000 0.447 174 D N -0.853 119.509 120.400 -0.064 0.000 2.509 174 D HA 0.119 4.758 4.640 -0.002 0.000 0.275 174 D C 1.029 177.310 176.300 -0.032 0.000 1.189 174 D CA -0.008 53.971 54.000 -0.035 0.000 1.098 174 D CB -0.064 40.717 40.800 -0.032 0.000 1.177 174 D HN 0.446 nan 8.370 nan 0.000 0.599 175 S N -1.257 114.428 115.700 -0.024 0.000 2.461 175 S HA -0.097 4.371 4.470 -0.002 0.000 0.228 175 S C 0.977 175.560 174.600 -0.027 0.000 1.005 175 S CA 0.507 58.694 58.200 -0.021 0.000 0.942 175 S CB -0.774 62.417 63.200 -0.014 0.000 0.776 175 S HN 0.414 nan 8.310 nan 0.000 0.514 176 N N 1.546 120.227 118.700 -0.033 0.000 2.467 176 N HA 0.306 5.044 4.740 -0.002 0.000 0.184 176 N C 1.149 176.631 175.510 -0.047 0.000 1.106 176 N CA 0.653 53.682 53.050 -0.036 0.000 0.892 176 N CB -0.139 38.327 38.487 -0.036 0.000 0.969 176 N HN 0.591 nan 8.380 nan 0.000 0.454 177 G N 0.388 109.155 108.800 -0.056 0.000 2.147 177 G HA2 -0.322 3.636 3.960 -0.002 0.000 0.244 177 G HA3 -0.322 3.636 3.960 -0.002 0.000 0.244 177 G C -0.201 174.645 174.900 -0.090 0.000 1.005 177 G CA 0.190 45.246 45.100 -0.073 0.000 0.713 177 G HN 0.474 nan 8.290 nan 0.000 0.515 178 E N -0.647 119.502 120.200 -0.084 0.000 2.212 178 E HA 0.619 4.967 4.350 -0.002 0.000 0.270 178 E C 0.796 177.330 176.600 -0.110 0.000 0.956 178 E CA -1.144 55.202 56.400 -0.091 0.000 0.825 178 E CB 0.708 30.368 29.700 -0.067 0.000 1.167 178 E HN 0.265 nan 8.360 nan 0.000 0.400 179 M N 3.388 122.913 119.600 -0.125 0.000 2.252 179 M HA 0.070 4.549 4.480 -0.002 0.000 0.348 179 M C 0.258 176.491 176.300 -0.112 0.000 1.334 179 M CA 0.442 55.657 55.300 -0.142 0.000 1.071 179 M CB 0.402 32.920 32.600 -0.136 0.000 1.763 179 M HN 0.533 nan 8.290 nan 0.000 0.452 180 R N 1.591 122.021 120.500 -0.116 0.000 2.919 180 R HA 0.216 4.555 4.340 -0.002 0.000 0.284 180 R C -0.261 175.992 176.300 -0.077 0.000 1.104 180 R CA -0.084 55.970 56.100 -0.077 0.000 1.207 180 R CB 0.493 30.764 30.300 -0.048 0.000 1.162 180 R HN 0.704 nan 8.270 nan 0.000 0.561 181 S N -0.125 115.550 115.700 -0.042 0.000 2.704 181 S HA 0.336 4.805 4.470 -0.002 0.000 0.305 181 S C 0.207 174.802 174.600 -0.008 0.000 1.107 181 S CA -0.872 57.314 58.200 -0.023 0.000 0.993 181 S CB 1.734 64.931 63.200 -0.005 0.000 1.110 181 S HN 0.728 nan 8.310 nan 0.000 0.534 182 R N -0.413 120.098 120.500 0.018 0.000 4.000 182 R HA -0.159 4.180 4.340 -0.002 0.000 0.362 182 R C -0.955 175.368 176.300 0.038 0.000 1.183 182 R CA 0.181 56.303 56.100 0.037 0.000 1.011 182 R CB -1.812 28.505 30.300 0.029 0.000 1.501 182 R HN 0.658 nan 8.270 nan 0.000 0.553 183 L N 2.066 123.281 121.223 -0.012 0.000 2.499 183 L HA 0.062 4.401 4.340 -0.002 0.000 0.273 183 L C 1.083 178.014 176.870 0.101 0.000 1.195 183 L CA 0.629 55.433 54.840 -0.060 0.000 0.882 183 L CB 1.053 42.865 42.059 -0.413 0.000 1.133 183 L HN 0.273 nan 8.230 nan 0.000 0.483 184 S N 2.833 118.610 115.700 0.129 0.000 2.654 184 S HA 0.246 4.715 4.470 -0.002 0.000 0.283 184 S C 0.580 175.337 174.600 0.261 0.000 1.180 184 S CA -0.903 57.410 58.200 0.188 0.000 1.021 184 S CB 1.783 65.039 63.200 0.093 0.000 1.018 184 S HN 0.558 nan 8.310 nan 0.000 0.532 185 L N 2.498 123.848 121.223 0.212 0.000 2.093 185 L HA 0.051 4.389 4.340 -0.002 0.000 0.208 185 L C 2.349 179.251 176.870 0.054 0.000 1.085 185 L CA 1.892 56.806 54.840 0.123 0.000 0.755 185 L CB -1.200 40.840 42.059 -0.033 0.000 0.904 185 L HN 0.837 nan 8.230 nan 0.000 0.435 186 S N -0.516 115.208 115.700 0.039 0.000 2.402 186 S HA -0.161 4.308 4.470 -0.002 0.000 0.229 186 S C 1.761 176.362 174.600 0.002 0.000 1.021 186 S CA 1.227 59.437 58.200 0.018 0.000 0.974 186 S CB -0.238 62.981 63.200 0.031 0.000 0.800 186 S HN 0.550 nan 8.310 nan 0.000 0.484 187 E N 0.508 120.712 120.200 0.007 0.000 2.038 187 E HA -0.137 4.212 4.350 -0.002 0.000 0.195 187 E C 2.126 178.702 176.600 -0.041 0.000 1.000 187 E CA 1.432 57.800 56.400 -0.054 0.000 0.803 187 E CB -0.242 29.457 29.700 -0.002 0.000 0.750 187 E HN 0.268 nan 8.360 nan 0.000 0.448 188 V N 1.608 121.542 119.914 0.033 0.000 2.287 188 V HA -0.277 3.841 4.120 -0.002 0.000 0.248 188 V C 2.384 178.491 176.094 0.021 0.000 1.053 188 V CA 1.590 63.887 62.300 -0.005 0.000 1.027 188 V CB -0.494 31.195 31.823 -0.224 0.000 0.646 188 V HN 0.279 nan 8.190 nan 0.000 0.447 189 L N -0.231 120.988 121.223 -0.008 0.000 2.083 189 L HA -0.178 4.161 4.340 -0.002 0.000 0.209 189 L C 2.223 179.086 176.870 -0.010 0.000 1.083 189 L CA 1.488 56.315 54.840 -0.022 0.000 0.752 189 L CB -0.646 41.370 42.059 -0.072 0.000 0.899 189 L HN 0.353 nan 8.230 nan 0.000 0.433 190 D N -0.874 119.517 120.400 -0.014 0.000 2.277 190 D HA -0.098 4.541 4.640 -0.002 0.000 0.208 190 D C 2.365 178.645 176.300 -0.034 0.000 0.962 190 D CA 1.288 55.281 54.000 -0.011 0.000 0.865 190 D CB 0.075 40.858 40.800 -0.027 0.000 0.939 190 D HN 0.297 nan 8.370 nan 0.000 0.510 191 S N -0.612 115.061 115.700 -0.045 0.000 2.428 191 S HA 0.061 4.530 4.470 -0.002 0.000 0.230 191 S C 1.935 176.576 174.600 0.069 0.000 1.014 191 S CA 1.092 59.261 58.200 -0.051 0.000 0.957 191 S CB -0.137 63.078 63.200 0.026 0.000 0.784 191 S HN 0.291 nan 8.310 nan 0.000 0.499 192 G N 1.022 109.881 108.800 0.099 0.000 2.159 192 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.256 192 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.256 192 G C 0.198 175.198 174.900 0.165 0.000 0.977 192 G CA 0.363 45.529 45.100 0.109 0.000 0.652 192 G HN 0.549 nan 8.290 nan 0.000 0.531 193 D N -0.259 120.301 120.400 0.267 0.000 2.388 193 D HA 0.220 4.859 4.640 -0.002 0.000 0.221 193 D C 2.202 178.739 176.300 0.395 0.000 1.133 193 D CA -0.072 54.132 54.000 0.339 0.000 0.831 193 D CB 0.409 41.518 40.800 0.515 0.000 0.962 193 D HN 0.369 nan 8.370 nan 0.000 0.502 194 L N 0.598 121.993 121.223 0.286 0.000 2.013 194 L HA -0.205 4.133 4.340 -0.002 0.000 0.212 194 L C 1.915 178.936 176.870 0.251 0.000 1.073 194 L CA 1.632 56.628 54.840 0.260 0.000 0.753 194 L CB -0.319 41.819 42.059 0.133 0.000 0.890 194 L HN -0.043 nan 8.230 nan 0.000 0.432 195 M N -0.570 119.130 119.600 0.167 0.000 2.195 195 M HA -0.251 4.228 4.480 -0.002 0.000 0.260 195 M C 2.185 178.544 176.300 0.099 0.000 1.066 195 M CA 1.751 57.118 55.300 0.113 0.000 1.089 195 M CB -1.066 31.578 32.600 0.074 0.000 1.377 195 M HN 0.357 nan 8.290 nan 0.000 0.411 196 K N -0.900 119.560 120.400 0.099 0.000 2.062 196 K HA -0.061 4.258 4.320 -0.002 0.000 0.205 196 K C 1.863 178.415 176.600 -0.079 0.000 1.051 196 K CA 1.057 57.328 56.287 -0.028 0.000 0.941 196 K CB -0.228 32.198 32.500 -0.123 0.000 0.719 196 K HN 0.166 nan 8.250 nan 0.000 0.440 197 F N 1.050 121.002 119.950 0.004 0.000 2.234 197 F HA -0.111 4.415 4.527 -0.002 0.000 0.299 197 F C 2.379 178.191 175.800 0.020 0.000 1.087 197 F CA 0.940 58.941 58.000 0.001 0.000 1.340 197 F CB -0.227 38.802 39.000 0.049 0.000 1.031 197 F HN 0.031 nan 8.300 nan 0.000 0.500 198 A N -0.178 122.772 122.820 0.217 0.000 2.067 198 A HA -0.020 4.299 4.320 -0.002 0.000 0.217 198 A C 1.891 179.557 177.584 0.136 0.000 1.156 198 A CA 1.457 53.589 52.037 0.158 0.000 0.683 198 A CB -0.920 18.159 19.000 0.132 0.000 0.808 198 A HN 0.254 nan 8.150 nan 0.000 0.455 199 V N -2.333 117.646 119.914 0.108 0.000 3.542 199 V HA 0.263 4.381 4.120 -0.002 0.000 0.296 199 V C -0.102 176.104 176.094 0.186 0.000 1.364 199 V CA 0.298 62.685 62.300 0.145 0.000 1.118 199 V CB -0.635 31.226 31.823 0.064 0.000 0.972 199 V HN 0.342 nan 8.190 nan 0.000 0.430 200 D N 0.337 120.757 120.400 0.033 0.000 2.192 200 D HA 0.273 4.911 4.640 -0.002 0.000 0.246 200 D C 1.136 177.184 176.300 -0.419 0.000 1.042 200 D CA -0.534 53.398 54.000 -0.114 0.000 0.847 200 D CB 2.156 42.859 40.800 -0.162 0.000 1.186 200 D HN 0.068 nan 8.370 nan 0.000 0.461 201 K N 1.541 121.495 120.400 -0.744 0.000 2.044 201 K HA -0.175 4.144 4.320 -0.002 0.000 0.210 201 K C 1.298 177.569 176.600 -0.548 0.000 1.049 201 K CA 1.764 57.341 56.287 -1.183 0.000 0.927 201 K CB -0.033 31.985 32.500 -0.804 0.000 0.713 201 K HN 0.492 nan 8.250 nan 0.000 0.443 202 T N -0.222 114.148 114.554 -0.307 0.000 2.812 202 T HA -0.048 4.300 4.350 -0.002 0.000 0.264 202 T C 1.715 176.388 174.700 -0.045 0.000 1.042 202 T CA 1.229 63.236 62.100 -0.155 0.000 1.140 202 T CB -0.424 68.371 68.868 -0.121 0.000 0.870 202 T HN 0.547 nan 8.240 nan 0.000 0.445 203 G N 0.311 109.098 108.800 -0.022 0.000 2.421 203 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.216 203 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.216 203 G C 2.019 177.034 174.900 0.192 0.000 1.171 203 G CA 1.075 46.299 45.100 0.207 0.000 0.775 203 G HN 0.592 nan 8.290 nan 0.000 0.543 204 C N 1.011 120.320 119.300 0.016 0.000 2.403 204 C HA -0.110 4.348 4.460 -0.002 0.000 0.277 204 C C 3.041 178.017 174.990 -0.024 0.000 1.248 204 C CA 1.997 61.012 59.018 -0.004 0.000 1.762 204 C CB -1.001 26.681 27.740 -0.097 0.000 2.014 204 C HN 0.705 nan 8.230 nan 0.000 0.486 205 Q N -1.096 118.671 119.800 -0.055 0.000 2.187 205 Q HA -0.148 4.190 4.340 -0.002 0.000 0.199 205 Q C 2.153 178.161 176.000 0.013 0.000 0.957 205 Q CA 1.636 57.408 55.803 -0.051 0.000 0.857 205 Q CB -0.902 27.790 28.738 -0.077 0.000 0.929 205 Q HN 0.693 nan 8.270 nan 0.000 0.453 206 F N 1.895 121.817 119.950 -0.046 0.000 2.102 206 F HA -0.093 4.432 4.527 -0.003 0.000 0.298 206 F C 1.739 177.518 175.800 -0.036 0.000 1.105 206 F CA 1.303 59.284 58.000 -0.031 0.000 1.239 206 F CB -0.180 38.814 39.000 -0.010 0.000 0.991 206 F HN 0.016 nan 8.300 nan 0.000 0.474 207 L N 0.276 121.396 121.223 -0.172 0.000 2.046 207 L HA -0.200 4.138 4.340 -0.002 0.000 0.208 207 L C 2.660 179.396 176.870 -0.224 0.000 1.077 207 L CA 1.728 56.409 54.840 -0.265 0.000 0.747 207 L CB -0.940 41.110 42.059 -0.014 0.000 0.896 207 L HN 0.259 nan 8.230 nan 0.000 0.432 208 E N 0.895 121.017 120.200 -0.130 0.000 2.097 208 E HA -0.303 4.045 4.350 -0.002 0.000 0.196 208 E C 2.138 178.661 176.600 -0.128 0.000 1.000 208 E CA 1.730 58.071 56.400 -0.098 0.000 0.804 208 E CB 0.095 29.741 29.700 -0.090 0.000 0.740 208 E HN 0.374 nan 8.360 nan 0.000 0.454 209 K N -0.443 119.853 120.400 -0.175 0.000 2.116 209 K HA 0.019 4.338 4.320 -0.002 0.000 0.203 209 K C 2.040 178.509 176.600 -0.218 0.000 1.052 209 K CA 0.819 57.009 56.287 -0.162 0.000 0.952 209 K CB -0.067 32.355 32.500 -0.131 0.000 0.729 209 K HN 0.093 nan 8.250 nan 0.000 0.446 210 A N 0.489 123.077 122.820 -0.386 0.000 1.902 210 A HA -0.098 4.221 4.320 -0.002 0.000 0.217 210 A C 2.061 179.506 177.584 -0.232 0.000 1.181 210 A CA 1.453 53.248 52.037 -0.404 0.000 0.623 210 A CB -0.481 18.071 19.000 -0.748 0.000 0.818 210 A HN 0.155 nan 8.150 nan 0.000 0.443 211 V N -0.206 119.592 119.914 -0.194 0.000 3.041 211 V HA -0.123 3.995 4.120 -0.002 0.000 0.260 211 V C 2.113 178.166 176.094 -0.069 0.000 1.105 211 V CA 1.797 64.030 62.300 -0.111 0.000 1.125 211 V CB -0.519 31.258 31.823 -0.077 0.000 0.730 211 V HN 0.506 nan 8.190 nan 0.000 0.479 212 K N 0.057 120.412 120.400 -0.075 0.000 2.365 212 K HA 0.130 4.448 4.320 -0.002 0.000 0.197 212 K C 1.360 177.937 176.600 -0.038 0.000 1.042 212 K CA 0.535 56.796 56.287 -0.044 0.000 0.987 212 K CB 0.141 32.614 32.500 -0.044 0.000 0.779 212 K HN 0.557 nan 8.250 nan 0.000 0.484 213 G N 0.365 109.132 108.800 -0.054 0.000 2.531 213 G HA2 0.101 4.059 3.960 -0.002 0.000 0.253 213 G HA3 0.101 4.059 3.960 -0.002 0.000 0.253 213 G C -0.509 174.373 174.900 -0.029 0.000 1.439 213 G CA -0.596 44.479 45.100 -0.041 0.000 1.056 213 G HN 0.039 nan 8.290 nan 0.000 0.555 214 S N -0.662 115.025 115.700 -0.022 0.000 2.564 214 S HA 0.441 4.910 4.470 -0.002 0.000 0.278 214 S C -0.291 174.297 174.600 -0.020 0.000 1.333 214 S CA -0.041 58.151 58.200 -0.013 0.000 1.048 214 S CB 0.582 63.778 63.200 -0.006 0.000 0.900 214 S HN 0.345 nan 8.310 nan 0.000 0.505 215 L N 2.707 123.921 121.223 -0.015 0.000 2.409 215 L HA 0.411 4.750 4.340 -0.002 0.000 0.272 215 L C 0.639 177.504 176.870 -0.009 0.000 0.980 215 L CA -0.816 54.008 54.840 -0.026 0.000 0.826 215 L CB 2.198 44.228 42.059 -0.048 0.000 1.268 215 L HN 0.724 nan 8.230 nan 0.000 0.407 216 T N -1.842 112.712 114.554 -0.000 0.000 2.766 216 T HA 0.045 4.394 4.350 -0.002 0.000 0.295 216 T C 1.242 175.959 174.700 0.029 0.000 1.024 216 T CA 0.051 62.164 62.100 0.022 0.000 1.018 216 T CB 1.544 70.435 68.868 0.038 0.000 1.002 216 T HN 0.563 nan 8.240 nan 0.000 0.532 217 S N -0.269 115.464 115.700 0.055 0.000 2.370 217 S HA -0.182 4.286 4.470 -0.002 0.000 0.226 217 S C 1.676 176.346 174.600 0.117 0.000 1.033 217 S CA 1.117 59.363 58.200 0.077 0.000 1.011 217 S CB -0.962 62.285 63.200 0.078 0.000 0.852 217 S HN 0.729 nan 8.310 nan 0.000 0.457 218 Y N 1.870 122.161 120.300 -0.015 0.000 2.293 218 Y HA 0.023 4.572 4.550 -0.002 0.000 0.291 218 Y C 2.381 178.295 175.900 0.024 0.000 1.137 218 Y CA 1.681 59.787 58.100 0.010 0.000 1.202 218 Y CB -0.604 37.842 38.460 -0.024 0.000 0.990 218 Y HN 0.412 nan 8.280 nan 0.000 0.537 219 Q N -0.075 119.694 119.800 -0.051 0.000 2.084 219 Q HA -0.207 4.131 4.340 -0.002 0.000 0.202 219 Q C 2.167 178.008 176.000 -0.265 0.000 0.978 219 Q CA 1.838 57.544 55.803 -0.162 0.000 0.844 219 Q CB -0.112 28.575 28.738 -0.085 0.000 0.898 219 Q HN 0.438 nan 8.270 nan 0.000 0.426 220 K N 0.003 120.230 120.400 -0.287 0.000 2.026 220 K HA -0.161 4.158 4.320 -0.002 0.000 0.208 220 K C 1.886 177.899 176.600 -0.978 0.000 1.048 220 K CA 1.229 57.125 56.287 -0.651 0.000 0.929 220 K CB -0.272 31.913 32.500 -0.524 0.000 0.713 220 K HN 0.102 nan 8.250 nan 0.000 0.439 221 F N 2.629 122.231 119.950 -0.579 0.000 2.126 221 F HA -0.254 4.272 4.527 -0.002 0.000 0.299 221 F C 2.282 177.906 175.800 -0.293 0.000 1.096 221 F CA 1.648 59.468 58.000 -0.300 0.000 1.255 221 F CB -0.051 38.922 39.000 -0.044 0.000 0.997 221 F HN 0.053 nan 8.300 nan 0.000 0.479 222 Q N 0.027 119.643 119.800 -0.307 0.000 2.119 222 Q HA -0.171 4.168 4.340 -0.002 0.000 0.201 222 Q C 2.316 178.175 176.000 -0.234 0.000 0.972 222 Q CA 1.749 57.367 55.803 -0.309 0.000 0.847 222 Q CB -0.273 28.229 28.738 -0.393 0.000 0.903 222 Q HN 0.474 nan 8.270 nan 0.000 0.433 223 L N -0.465 120.592 121.223 -0.276 0.000 2.056 223 L HA -0.172 4.166 4.340 -0.002 0.000 0.207 223 L C 2.108 178.967 176.870 -0.018 0.000 1.078 223 L CA 0.850 55.595 54.840 -0.159 0.000 0.749 223 L CB -0.397 41.546 42.059 -0.193 0.000 0.901 223 L HN 0.179 nan 8.230 nan 0.000 0.433 224 F N 0.420 120.295 119.950 -0.125 0.000 2.095 224 F HA -0.209 4.316 4.527 -0.003 0.000 0.298 224 F C 2.727 178.427 175.800 -0.166 0.000 1.104 224 F CA 1.019 58.931 58.000 -0.146 0.000 1.232 224 F CB -0.947 37.930 39.000 -0.206 0.000 0.987 224 F HN 0.099 nan 8.300 nan 0.000 0.475 225 E N 0.125 120.279 120.200 -0.076 0.000 2.072 225 E HA -0.176 4.173 4.350 -0.002 0.000 0.191 225 E C 2.141 178.733 176.600 -0.012 0.000 0.985 225 E CA 1.097 57.432 56.400 -0.108 0.000 0.801 225 E CB -0.550 29.016 29.700 -0.223 0.000 0.750 225 E HN 0.567 nan 8.360 nan 0.000 0.452 226 Q N -0.035 119.760 119.800 -0.009 0.000 2.269 226 Q HA 0.016 4.355 4.340 -0.002 0.000 0.201 226 Q C 2.106 178.148 176.000 0.070 0.000 0.946 226 Q CA 0.606 56.425 55.803 0.027 0.000 0.877 226 Q CB 0.561 29.307 28.738 0.014 0.000 0.963 226 Q HN 0.067 nan 8.270 nan 0.000 0.472 227 V N 0.456 120.427 119.914 0.096 0.000 2.922 227 V HA 0.007 4.125 4.120 -0.002 0.000 0.242 227 V C 1.614 177.853 176.094 0.242 0.000 1.094 227 V CA 0.990 63.377 62.300 0.145 0.000 1.106 227 V CB 0.292 32.194 31.823 0.132 0.000 0.799 227 V HN 0.383 nan 8.190 nan 0.000 0.474 228 I N -2.663 118.038 120.570 0.219 0.000 3.966 228 I HA 0.522 4.690 4.170 -0.002 0.000 0.324 228 I C 1.431 177.659 176.117 0.186 0.000 1.517 228 I CA 0.532 61.972 61.300 0.232 0.000 1.117 228 I CB 0.204 38.279 38.000 0.126 0.000 1.190 228 I HN 0.052 nan 8.210 nan 0.000 0.466 229 G N 1.390 110.293 108.800 0.171 0.000 2.719 229 G HA2 0.267 4.226 3.960 -0.002 0.000 0.211 229 G HA3 0.267 4.226 3.960 -0.002 0.000 0.211 229 G C 0.640 175.688 174.900 0.247 0.000 1.140 229 G CA -0.211 44.975 45.100 0.144 0.000 0.790 229 G HN 0.262 nan 8.290 nan 0.000 0.529 230 R N -0.178 120.416 120.500 0.158 0.000 2.561 230 R HA 0.388 4.726 4.340 -0.002 0.000 0.297 230 R C 0.694 176.773 176.300 -0.369 0.000 0.969 230 R CA -0.663 55.433 56.100 -0.007 0.000 0.879 230 R CB 2.228 32.527 30.300 -0.001 0.000 1.178 230 R HN 0.023 nan 8.270 nan 0.000 0.445 231 K N 1.842 121.713 120.400 -0.881 0.000 2.044 231 K HA -0.229 4.089 4.320 -0.002 0.000 0.210 231 K C 0.193 176.555 176.600 -0.397 0.000 1.049 231 K CA 2.508 58.067 56.287 -1.214 0.000 0.927 231 K CB 0.149 32.110 32.500 -0.898 0.000 0.713 231 K HN 0.580 nan 8.250 nan 0.000 0.443 232 D N 0.411 120.676 120.400 -0.226 0.000 2.097 232 D HA -0.143 4.496 4.640 -0.002 0.000 0.197 232 D C 1.472 177.733 176.300 -0.065 0.000 0.984 232 D CA 1.385 55.319 54.000 -0.109 0.000 0.826 232 D CB -0.177 40.579 40.800 -0.073 0.000 0.973 232 D HN 0.247 nan 8.370 nan 0.000 0.460 233 D N -0.518 119.858 120.400 -0.040 0.000 2.183 233 D HA -0.085 4.553 4.640 -0.002 0.000 0.203 233 D C 1.540 177.854 176.300 0.023 0.000 0.969 233 D CA 0.264 54.263 54.000 -0.002 0.000 0.842 233 D CB -0.309 40.504 40.800 0.023 0.000 0.957 233 D HN 0.152 nan 8.370 nan 0.000 0.484 234 F N 1.123 121.003 119.950 -0.117 0.000 2.069 234 F HA -0.194 4.332 4.527 -0.002 0.000 0.298 234 F C 1.878 177.637 175.800 -0.068 0.000 1.113 234 F CA 1.053 59.006 58.000 -0.079 0.000 1.214 234 F CB -0.292 38.638 39.000 -0.117 0.000 0.978 234 F HN -0.131 nan 8.300 nan 0.000 0.474 235 L N 0.904 122.028 121.223 -0.164 0.000 2.046 235 L HA -0.183 4.156 4.340 -0.002 0.000 0.208 235 L C 2.510 179.260 176.870 -0.200 0.000 1.077 235 L CA 1.840 56.542 54.840 -0.230 0.000 0.747 235 L CB -1.281 40.731 42.059 -0.078 0.000 0.896 235 L HN 0.186 nan 8.230 nan 0.000 0.432 236 K N -0.600 119.723 120.400 -0.127 0.000 2.032 236 K HA -0.167 4.151 4.320 -0.002 0.000 0.209 236 K C 2.098 178.632 176.600 -0.109 0.000 1.048 236 K CA 1.372 57.604 56.287 -0.093 0.000 0.927 236 K CB -0.132 32.336 32.500 -0.054 0.000 0.712 236 K HN 0.240 nan 8.250 nan 0.000 0.441 237 L N 0.182 121.332 121.223 -0.123 0.000 2.109 237 L HA -0.123 4.215 4.340 -0.002 0.000 0.207 237 L C 2.394 179.161 176.870 -0.173 0.000 1.086 237 L CA 0.920 55.693 54.840 -0.112 0.000 0.760 237 L CB -0.280 41.742 42.059 -0.062 0.000 0.910 237 L HN 0.167 nan 8.230 nan 0.000 0.437 238 S N -0.566 114.958 115.700 -0.294 0.000 2.402 238 S HA -0.138 4.331 4.470 -0.002 0.000 0.229 238 S C 1.828 176.332 174.600 -0.161 0.000 1.021 238 S CA 1.808 59.821 58.200 -0.313 0.000 0.974 238 S CB -0.261 62.596 63.200 -0.571 0.000 0.800 238 S HN 0.612 nan 8.310 nan 0.000 0.484 239 T N -0.352 114.126 114.554 -0.127 0.000 3.144 239 T HA 0.154 4.502 4.350 -0.002 0.000 0.249 239 T C 0.269 174.957 174.700 -0.021 0.000 1.089 239 T CA -0.291 61.802 62.100 -0.012 0.000 0.989 239 T CB -0.303 68.549 68.868 -0.025 0.000 0.992 239 T HN 0.186 nan 8.240 nan 0.000 0.540 240 N N 0.969 119.567 118.700 -0.170 0.000 2.473 240 N HA 0.246 4.985 4.740 -0.002 0.000 0.291 240 N C 0.978 176.026 175.510 -0.769 0.000 1.083 240 N CA -0.375 52.473 53.050 -0.338 0.000 0.951 240 N CB 1.643 40.014 38.487 -0.192 0.000 1.164 240 N HN 0.184 nan 8.380 nan 0.000 0.480 241 I N 2.759 122.588 120.570 -1.234 0.000 2.248 241 I HA -0.264 3.905 4.170 -0.002 0.000 0.248 241 I C 0.570 176.145 176.117 -0.903 0.000 1.107 241 I CA 1.693 61.947 61.300 -1.744 0.000 1.373 241 I CB 0.066 37.213 38.000 -1.422 0.000 1.055 241 I HN 0.482 nan 8.210 nan 0.000 0.418 242 F N 0.237 120.038 119.950 -0.249 0.000 2.437 242 F HA 0.287 4.813 4.527 -0.001 0.000 0.288 242 F C 2.467 178.291 175.800 0.040 0.000 1.085 242 F CA 0.643 58.629 58.000 -0.023 0.000 1.430 242 F CB -1.377 37.599 39.000 -0.040 0.000 1.120 242 F HN -0.021 nan 8.300 nan 0.000 0.556 243 G N 0.847 109.702 108.800 0.091 0.000 2.448 243 G HA2 -0.323 3.635 3.960 -0.002 0.000 0.219 243 G HA3 -0.323 3.635 3.960 -0.002 0.000 0.219 243 G C 1.348 176.255 174.900 0.011 0.000 1.127 243 G CA 1.132 46.266 45.100 0.056 0.000 0.766 243 G HN 0.515 nan 8.290 nan 0.000 0.552 244 N N -0.738 117.914 118.700 -0.080 0.000 2.272 244 N HA -0.176 4.562 4.740 -0.002 0.000 0.185 244 N C 1.728 177.163 175.510 -0.125 0.000 1.014 244 N CA 1.261 54.224 53.050 -0.145 0.000 0.870 244 N CB -0.535 37.831 38.487 -0.202 0.000 0.975 244 N HN 0.420 nan 8.380 nan 0.000 0.433 245 Y N -0.176 120.128 120.300 0.006 0.000 2.220 245 Y HA 0.020 4.568 4.550 -0.003 0.000 0.291 245 Y C 2.153 178.069 175.900 0.027 0.000 1.129 245 Y CA 0.733 58.848 58.100 0.025 0.000 1.161 245 Y CB -0.472 38.012 38.460 0.039 0.000 0.997 245 Y HN 0.140 nan 8.280 nan 0.000 0.522 246 L N -0.565 120.770 121.223 0.187 0.000 2.046 246 L HA -0.153 4.185 4.340 -0.002 0.000 0.208 246 L C 2.166 179.095 176.870 0.099 0.000 1.077 246 L CA 1.387 56.299 54.840 0.120 0.000 0.747 246 L CB -0.884 41.236 42.059 0.102 0.000 0.896 246 L HN 0.040 nan 8.230 nan 0.000 0.432 247 V N -0.233 119.727 119.914 0.076 0.000 2.282 247 V HA -0.378 3.741 4.120 -0.002 0.000 0.249 247 V C 2.584 178.738 176.094 0.099 0.000 1.057 247 V CA 2.282 64.635 62.300 0.087 0.000 1.032 247 V CB -0.768 31.059 31.823 0.007 0.000 0.645 247 V HN 0.587 nan 8.190 nan 0.000 0.447 248 Q N -0.456 119.382 119.800 0.063 0.000 2.079 248 Q HA -0.154 4.185 4.340 -0.002 0.000 0.200 248 Q C 2.511 178.559 176.000 0.079 0.000 0.974 248 Q CA 1.807 57.646 55.803 0.060 0.000 0.840 248 Q CB -0.279 28.474 28.738 0.025 0.000 0.898 248 Q HN 0.602 nan 8.270 nan 0.000 0.430 249 S N 0.398 116.153 115.700 0.092 0.000 2.359 249 S HA -0.139 4.330 4.470 -0.002 0.000 0.224 249 S C 2.142 176.801 174.600 0.099 0.000 1.035 249 S CA 1.364 59.616 58.200 0.086 0.000 1.018 249 S CB -0.274 62.972 63.200 0.076 0.000 0.876 249 S HN 0.158 nan 8.310 nan 0.000 0.448 250 V N 2.011 121.995 119.914 0.118 0.000 2.427 250 V HA -0.137 3.982 4.120 -0.002 0.000 0.248 250 V C 2.046 178.242 176.094 0.171 0.000 1.051 250 V CA 1.338 63.740 62.300 0.170 0.000 1.048 250 V CB -0.698 31.234 31.823 0.181 0.000 0.666 250 V HN 0.440 nan 8.190 nan 0.000 0.456 251 I N 0.776 121.415 120.570 0.115 0.000 2.163 251 I HA -0.198 3.970 4.170 -0.002 0.000 0.243 251 I C 2.630 178.772 176.117 0.040 0.000 1.085 251 I CA 1.782 63.115 61.300 0.054 0.000 1.347 251 I CB -0.980 37.058 38.000 0.063 0.000 1.044 251 I HN 0.419 nan 8.210 nan 0.000 0.408 252 G N 1.374 110.214 108.800 0.067 0.000 2.491 252 G HA2 -0.245 3.713 3.960 -0.002 0.000 0.218 252 G HA3 -0.245 3.713 3.960 -0.002 0.000 0.218 252 G C 1.659 176.616 174.900 0.094 0.000 1.180 252 G CA 0.897 46.037 45.100 0.067 0.000 0.774 252 G HN 0.351 nan 8.290 nan 0.000 0.562 253 I N 0.679 121.332 120.570 0.139 0.000 2.286 253 I HA -0.167 4.001 4.170 -0.002 0.000 0.248 253 I C 2.985 179.264 176.117 0.270 0.000 1.115 253 I CA 1.249 62.675 61.300 0.209 0.000 1.392 253 I CB -0.284 37.855 38.000 0.233 0.000 1.065 253 I HN 0.265 nan 8.210 nan 0.000 0.418 254 S N 1.132 116.930 115.700 0.162 0.000 2.370 254 S HA -0.126 4.343 4.470 -0.002 0.000 0.226 254 S C 2.008 176.517 174.600 -0.152 0.000 1.033 254 S CA 1.360 59.389 58.200 -0.284 0.000 1.011 254 S CB -0.282 62.591 63.200 -0.545 0.000 0.852 254 S HN 0.365 nan 8.310 nan 0.000 0.457 255 L N 0.666 121.860 121.223 -0.048 0.000 2.376 255 L HA 0.118 4.456 4.340 -0.002 0.000 0.219 255 L C 2.449 179.464 176.870 0.241 0.000 1.133 255 L CA 0.857 55.742 54.840 0.075 0.000 0.816 255 L CB -0.369 41.712 42.059 0.037 0.000 0.933 255 L HN 0.388 nan 8.230 nan 0.000 0.449 256 A N -1.354 121.567 122.820 0.168 0.000 2.275 256 A HA 0.103 4.421 4.320 -0.002 0.000 0.212 256 A C 0.856 178.539 177.584 0.165 0.000 1.201 256 A CA 0.269 52.395 52.037 0.149 0.000 0.843 256 A CB -0.146 18.922 19.000 0.113 0.000 0.873 256 A HN 0.210 nan 8.150 nan 0.000 0.492 257 T N 1.760 116.452 114.554 0.231 0.000 2.947 257 T HA 0.195 4.544 4.350 -0.002 0.000 0.337 257 T C -0.116 174.732 174.700 0.246 0.000 1.139 257 T CA -0.518 61.726 62.100 0.240 0.000 0.992 257 T CB 0.130 69.213 68.868 0.358 0.000 1.043 257 T HN 0.238 nan 8.240 nan 0.000 0.498 258 N N 4.125 122.890 118.700 0.108 0.000 3.091 258 N HA 0.066 4.804 4.740 -0.002 0.000 0.301 258 N C 0.060 175.591 175.510 0.035 0.000 1.325 258 N CA -0.078 52.957 53.050 -0.025 0.000 1.143 258 N CB 0.374 38.763 38.487 -0.162 0.000 1.450 258 N HN 0.713 nan 8.380 nan 0.000 0.542 259 D N -1.378 119.098 120.400 0.127 0.000 2.506 259 D HA 0.048 4.686 4.640 -0.002 0.000 0.272 259 D C 0.742 177.112 176.300 0.118 0.000 1.214 259 D CA -0.541 53.530 54.000 0.117 0.000 1.067 259 D CB 0.508 41.403 40.800 0.158 0.000 1.117 259 D HN -0.175 nan 8.370 nan 0.000 0.578 260 D N -1.817 118.644 120.400 0.102 0.000 2.309 260 D HA -0.001 4.637 4.640 -0.002 0.000 0.212 260 D C 1.882 178.246 176.300 0.106 0.000 0.968 260 D CA 1.339 55.392 54.000 0.088 0.000 0.882 260 D CB -0.286 40.556 40.800 0.070 0.000 0.918 260 D HN 0.527 nan 8.370 nan 0.000 0.503 261 G N -1.425 107.456 108.800 0.135 0.000 3.042 261 G HA2 -0.162 3.797 3.960 -0.002 0.000 0.212 261 G HA3 -0.162 3.797 3.960 -0.002 0.000 0.212 261 G C 1.166 176.091 174.900 0.041 0.000 1.166 261 G CA -0.019 45.142 45.100 0.102 0.000 0.767 261 G HN 0.332 nan 8.290 nan 0.000 0.546 262 Y N 1.851 122.122 120.300 -0.049 0.000 2.081 262 Y HA -0.246 4.303 4.550 -0.002 0.000 0.280 262 Y C 2.870 178.702 175.900 -0.113 0.000 1.163 262 Y CA 2.515 60.555 58.100 -0.100 0.000 1.135 262 Y CB -0.226 38.199 38.460 -0.058 0.000 0.970 262 Y HN 0.196 nan 8.280 nan 0.000 0.498 263 T N 1.395 116.024 114.554 0.125 0.000 2.701 263 T HA -0.207 4.142 4.350 -0.002 0.000 0.263 263 T C 1.776 176.408 174.700 -0.113 0.000 1.040 263 T CA 2.013 64.130 62.100 0.029 0.000 1.147 263 T CB -0.309 68.610 68.868 0.085 0.000 0.865 263 T HN 0.545 nan 8.240 nan 0.000 0.426 264 K N 1.535 121.881 120.400 -0.091 0.000 2.063 264 K HA -0.104 4.214 4.320 -0.002 0.000 0.208 264 K C 2.349 178.816 176.600 -0.220 0.000 1.048 264 K CA 1.222 57.431 56.287 -0.129 0.000 0.928 264 K CB -0.297 32.157 32.500 -0.076 0.000 0.713 264 K HN 0.196 nan 8.250 nan 0.000 0.442 265 R N 0.887 121.229 120.500 -0.263 0.000 2.091 265 R HA -0.160 4.178 4.340 -0.002 0.000 0.238 265 R C 2.655 178.708 176.300 -0.410 0.000 1.136 265 R CA 2.068 57.951 56.100 -0.362 0.000 0.959 265 R CB -0.331 29.682 30.300 -0.478 0.000 0.856 265 R HN 0.482 nan 8.270 nan 0.000 0.437 266 Q N 0.439 119.977 119.800 -0.437 0.000 2.123 266 Q HA -0.199 4.139 4.340 -0.002 0.000 0.199 266 Q C 1.894 177.702 176.000 -0.319 0.000 0.966 266 Q CA 1.470 57.028 55.803 -0.409 0.000 0.845 266 Q CB 0.154 28.604 28.738 -0.480 0.000 0.907 266 Q HN 0.142 nan 8.270 nan 0.000 0.439 267 E N 0.992 121.026 120.200 -0.277 0.000 2.077 267 E HA -0.213 4.136 4.350 -0.002 0.000 0.193 267 E C 1.774 178.175 176.600 -0.332 0.000 0.989 267 E CA 1.566 57.823 56.400 -0.239 0.000 0.800 267 E CB -0.059 29.535 29.700 -0.178 0.000 0.746 267 E HN 0.222 nan 8.360 nan 0.000 0.452 268 K N -0.341 119.797 120.400 -0.437 0.000 2.057 268 K HA -0.142 4.176 4.320 -0.002 0.000 0.206 268 K C 2.151 178.143 176.600 -1.013 0.000 1.050 268 K CA 1.212 57.065 56.287 -0.723 0.000 0.935 268 K CB -0.274 31.802 32.500 -0.707 0.000 0.715 268 K HN 0.223 nan 8.250 nan 0.000 0.439 269 L N 2.268 123.060 121.223 -0.719 0.000 2.012 269 L HA -0.209 4.129 4.340 -0.002 0.000 0.210 269 L C 2.358 178.987 176.870 -0.401 0.000 1.073 269 L CA 1.885 56.364 54.840 -0.601 0.000 0.748 269 L CB -0.615 41.212 42.059 -0.386 0.000 0.891 269 L HN 0.128 nan 8.230 nan 0.000 0.431 270 K N -0.347 119.872 120.400 -0.302 0.000 2.063 270 K HA -0.209 4.110 4.320 -0.002 0.000 0.208 270 K C 1.834 178.340 176.600 -0.156 0.000 1.048 270 K CA 1.753 57.933 56.287 -0.178 0.000 0.928 270 K CB -0.320 32.090 32.500 -0.149 0.000 0.713 270 K HN 0.459 nan 8.250 nan 0.000 0.442 271 N N 0.254 118.808 118.700 -0.242 0.000 2.188 271 N HA -0.102 4.637 4.740 -0.002 0.000 0.184 271 N C 1.775 177.288 175.510 0.004 0.000 1.018 271 N CA 0.898 53.859 53.050 -0.148 0.000 0.858 271 N CB -0.363 38.008 38.487 -0.193 0.000 0.989 271 N HN 0.110 nan 8.380 nan 0.000 0.426 272 F N 1.469 121.324 119.950 -0.159 0.000 2.075 272 F HA 0.030 4.557 4.527 -0.001 0.000 0.297 272 F C 2.323 178.127 175.800 0.007 0.000 1.113 272 F CA 0.227 58.149 58.000 -0.130 0.000 1.218 272 F CB -1.032 37.721 39.000 -0.411 0.000 0.984 272 F HN -0.050 nan 8.300 nan 0.000 0.472 273 I N -0.886 119.807 120.570 0.205 0.000 2.202 273 I HA -0.272 3.896 4.170 -0.002 0.000 0.242 273 I C 2.446 178.632 176.117 0.115 0.000 1.091 273 I CA 1.189 62.615 61.300 0.210 0.000 1.368 273 I CB -0.649 37.452 38.000 0.170 0.000 1.058 273 I HN -0.006 nan 8.210 nan 0.000 0.410 274 S N 0.610 116.348 115.700 0.063 0.000 2.374 274 S HA -0.215 4.254 4.470 -0.002 0.000 0.227 274 S C 2.131 176.757 174.600 0.042 0.000 1.037 274 S CA 1.915 60.136 58.200 0.035 0.000 1.024 274 S CB -0.410 62.793 63.200 0.006 0.000 0.861 274 S HN 0.647 nan 8.310 nan 0.000 0.456 275 S N 0.271 116.010 115.700 0.065 0.000 2.481 275 S HA 0.040 4.509 4.470 -0.002 0.000 0.231 275 S C 1.066 175.698 174.600 0.053 0.000 0.996 275 S CA 0.501 58.736 58.200 0.058 0.000 0.942 275 S CB -0.019 63.230 63.200 0.081 0.000 0.768 275 S HN 0.351 nan 8.310 nan 0.000 0.520 276 Q N -0.356 119.485 119.800 0.068 0.000 2.106 276 Q HA 0.369 4.707 4.340 -0.002 0.000 0.273 276 Q C 0.484 176.508 176.000 0.040 0.000 0.853 276 Q CA -0.198 55.636 55.803 0.052 0.000 1.118 276 Q CB 0.637 29.415 28.738 0.068 0.000 1.240 276 Q HN 0.485 nan 8.270 nan 0.000 0.445 277 M N 0.437 120.056 119.600 0.032 0.000 2.065 277 M HA -0.125 4.353 4.480 -0.002 0.000 0.259 277 M C 1.730 178.030 176.300 -0.001 0.000 1.069 277 M CA 2.178 57.490 55.300 0.020 0.000 1.110 277 M CB -0.461 32.147 32.600 0.013 0.000 1.328 277 M HN 0.104 nan 8.290 nan 0.000 0.405 278 T N 0.637 115.185 114.554 -0.011 0.000 2.708 278 T HA -0.145 4.204 4.350 -0.002 0.000 0.266 278 T C 1.448 176.130 174.700 -0.030 0.000 1.037 278 T CA 1.678 63.762 62.100 -0.026 0.000 1.146 278 T CB -0.569 68.282 68.868 -0.028 0.000 0.865 278 T HN 0.418 nan 8.240 nan 0.000 0.435 279 D N 1.038 121.426 120.400 -0.021 0.000 2.117 279 D HA -0.040 4.599 4.640 -0.002 0.000 0.197 279 D C 2.102 178.381 176.300 -0.034 0.000 0.987 279 D CA 1.092 55.077 54.000 -0.026 0.000 0.829 279 D CB -0.273 40.518 40.800 -0.016 0.000 0.961 279 D HN 0.394 nan 8.370 nan 0.000 0.460 280 M N 0.014 119.600 119.600 -0.022 0.000 2.132 280 M HA -0.115 4.363 4.480 -0.002 0.000 0.263 280 M C 2.532 178.803 176.300 -0.048 0.000 1.065 280 M CA 0.791 56.072 55.300 -0.031 0.000 1.122 280 M CB -0.229 32.370 32.600 -0.002 0.000 1.365 280 M HN 0.085 nan 8.290 nan 0.000 0.411 281 C N 0.569 119.843 119.300 -0.044 0.000 2.429 281 C HA -0.124 4.335 4.460 -0.002 0.000 0.277 281 C C 2.606 177.546 174.990 -0.084 0.000 1.262 281 C CA 0.737 59.719 59.018 -0.061 0.000 1.733 281 C CB -1.069 26.637 27.740 -0.057 0.000 2.010 281 C HN 0.516 nan 8.230 nan 0.000 0.483 282 L N 0.026 121.201 121.223 -0.081 0.000 2.395 282 L HA 0.021 4.360 4.340 -0.002 0.000 0.218 282 L C 0.560 177.359 176.870 -0.118 0.000 1.130 282 L CA 0.525 55.307 54.840 -0.096 0.000 0.826 282 L CB -0.501 41.512 42.059 -0.078 0.000 0.941 282 L HN 0.363 nan 8.230 nan 0.000 0.451 283 D N 0.078 120.411 120.400 -0.110 0.000 2.351 283 D HA -0.023 4.615 4.640 -0.002 0.000 0.251 283 D C 1.231 177.403 176.300 -0.214 0.000 1.137 283 D CA -0.039 53.882 54.000 -0.132 0.000 0.879 283 D CB 1.058 41.811 40.800 -0.078 0.000 1.181 283 D HN -0.096 nan 8.370 nan 0.000 0.448 284 K N 2.685 122.868 120.400 -0.362 0.000 2.152 284 K HA -0.178 4.141 4.320 -0.002 0.000 0.206 284 K C 0.736 176.957 176.600 -0.631 0.000 1.048 284 K CA 1.434 57.366 56.287 -0.591 0.000 0.933 284 K CB 0.005 31.952 32.500 -0.920 0.000 0.721 284 K HN 0.492 nan 8.250 nan 0.000 0.447 285 F N -0.467 119.394 119.950 -0.148 0.000 2.453 285 F HA 0.265 4.789 4.527 -0.005 0.000 0.284 285 F C 2.278 177.967 175.800 -0.184 0.000 1.065 285 F CA 0.419 58.311 58.000 -0.180 0.000 1.411 285 F CB -0.570 38.319 39.000 -0.184 0.000 1.131 285 F HN -0.014 nan 8.300 nan 0.000 0.582 286 A N -0.098 122.718 122.820 -0.007 0.000 2.067 286 A HA -0.175 4.144 4.320 -0.002 0.000 0.219 286 A C 2.243 179.783 177.584 -0.073 0.000 1.158 286 A CA 1.425 53.420 52.037 -0.069 0.000 0.661 286 A CB -1.562 17.389 19.000 -0.082 0.000 0.801 286 A HN 0.635 nan 8.150 nan 0.000 0.452 287 C N -0.881 118.365 119.300 -0.089 0.000 2.432 287 C HA 0.032 4.491 4.460 -0.002 0.000 0.282 287 C C 2.472 177.412 174.990 -0.083 0.000 1.388 287 C CA 0.660 59.627 59.018 -0.085 0.000 1.777 287 C CB -1.158 26.519 27.740 -0.105 0.000 1.882 287 C HN 0.507 nan 8.230 nan 0.000 0.520 288 R N 1.205 121.645 120.500 -0.100 0.000 2.090 288 R HA 0.050 4.388 4.340 -0.002 0.000 0.228 288 R C 2.321 178.570 176.300 -0.085 0.000 1.110 288 R CA 1.190 57.224 56.100 -0.110 0.000 0.973 288 R CB -1.105 29.102 30.300 -0.155 0.000 0.869 288 R HN 0.569 nan 8.270 nan 0.000 0.440 289 V N 1.507 121.376 119.914 -0.075 0.000 2.427 289 V HA -0.181 3.938 4.120 -0.002 0.000 0.248 289 V C 2.378 178.476 176.094 0.007 0.000 1.051 289 V CA 1.413 63.691 62.300 -0.036 0.000 1.048 289 V CB -0.384 31.404 31.823 -0.059 0.000 0.666 289 V HN 0.158 nan 8.190 nan 0.000 0.456 290 I N -0.402 120.166 120.570 -0.004 0.000 2.202 290 I HA -0.286 3.882 4.170 -0.002 0.000 0.242 290 I C 2.683 178.796 176.117 -0.007 0.000 1.091 290 I CA 1.566 62.871 61.300 0.009 0.000 1.368 290 I CB -0.355 37.643 38.000 -0.004 0.000 1.058 290 I HN 0.344 nan 8.210 nan 0.000 0.410 291 Q N -0.211 119.573 119.800 -0.027 0.000 2.084 291 Q HA -0.215 4.124 4.340 -0.002 0.000 0.202 291 Q C 2.413 178.401 176.000 -0.021 0.000 0.978 291 Q CA 1.910 57.695 55.803 -0.031 0.000 0.844 291 Q CB -0.252 28.459 28.738 -0.045 0.000 0.898 291 Q HN 0.376 nan 8.270 nan 0.000 0.426 292 S N -0.044 115.646 115.700 -0.018 0.000 2.368 292 S HA -0.152 4.317 4.470 -0.002 0.000 0.225 292 S C 2.036 176.640 174.600 0.007 0.000 1.030 292 S CA 1.514 59.711 58.200 -0.005 0.000 0.999 292 S CB -0.091 63.107 63.200 -0.004 0.000 0.844 292 S HN 0.307 nan 8.310 nan 0.000 0.459 293 S N 1.413 117.122 115.700 0.015 0.000 2.368 293 S HA 0.079 4.548 4.470 -0.002 0.000 0.224 293 S C 1.784 176.388 174.600 0.006 0.000 1.029 293 S CA 1.048 59.258 58.200 0.017 0.000 0.988 293 S CB -0.445 62.777 63.200 0.037 0.000 0.838 293 S HN 0.438 nan 8.310 nan 0.000 0.462 294 L N 1.271 122.495 121.223 0.003 0.000 2.079 294 L HA -0.185 4.153 4.340 -0.002 0.000 0.210 294 L C 2.794 179.665 176.870 0.002 0.000 1.081 294 L CA 1.408 56.248 54.840 -0.000 0.000 0.752 294 L CB -0.385 41.666 42.059 -0.013 0.000 0.896 294 L HN 0.378 nan 8.230 nan 0.000 0.433 295 Q N -0.481 119.319 119.800 0.000 0.000 2.187 295 Q HA -0.119 4.220 4.340 -0.002 0.000 0.199 295 Q C 1.603 177.611 176.000 0.013 0.000 0.957 295 Q CA 1.099 56.905 55.803 0.005 0.000 0.857 295 Q CB 0.317 29.056 28.738 0.001 0.000 0.929 295 Q HN 0.493 nan 8.270 nan 0.000 0.453 296 N N -0.961 117.746 118.700 0.013 0.000 2.348 296 N HA 0.118 4.856 4.740 -0.002 0.000 0.183 296 N C 0.128 175.648 175.510 0.017 0.000 1.094 296 N CA 0.189 53.250 53.050 0.019 0.000 0.885 296 N CB 0.320 38.819 38.487 0.020 0.000 1.065 296 N HN 0.200 nan 8.380 nan 0.000 0.472 297 M N 1.182 120.784 119.600 0.003 0.000 2.232 297 M HA 0.027 4.506 4.480 -0.002 0.000 0.321 297 M C -0.024 176.288 176.300 0.020 0.000 1.101 297 M CA 0.058 55.353 55.300 -0.008 0.000 1.181 297 M CB 0.394 32.977 32.600 -0.029 0.000 1.432 297 M HN -0.103 nan 8.290 nan 0.000 0.457 298 D N 1.713 122.135 120.400 0.036 0.000 2.525 298 D HA -0.060 4.579 4.640 -0.002 0.000 0.235 298 D C 0.840 177.160 176.300 0.032 0.000 1.137 298 D CA -0.014 54.018 54.000 0.053 0.000 0.868 298 D CB 0.711 41.559 40.800 0.079 0.000 1.180 298 D HN 0.437 nan 8.370 nan 0.000 0.465 299 L N 3.687 124.932 121.223 0.036 0.000 2.013 299 L HA -0.285 4.054 4.340 -0.002 0.000 0.212 299 L C 2.339 179.229 176.870 0.033 0.000 1.073 299 L CA 2.225 57.087 54.840 0.036 0.000 0.753 299 L CB -1.111 40.972 42.059 0.039 0.000 0.890 299 L HN 0.542 nan 8.230 nan 0.000 0.432 300 S N -1.531 114.186 115.700 0.028 0.000 2.400 300 S HA -0.192 4.277 4.470 -0.002 0.000 0.232 300 S C 1.929 176.537 174.600 0.013 0.000 1.025 300 S CA 1.528 59.741 58.200 0.022 0.000 0.993 300 S CB -0.771 62.441 63.200 0.019 0.000 0.808 300 S HN 0.388 nan 8.310 nan 0.000 0.478 301 L N 1.398 122.623 121.223 0.004 0.000 2.209 301 L HA 0.370 4.708 4.340 -0.002 0.000 0.207 301 L C 2.877 179.742 176.870 -0.008 0.000 1.094 301 L CA 1.099 55.930 54.840 -0.016 0.000 0.790 301 L CB -0.923 41.109 42.059 -0.045 0.000 0.932 301 L HN 0.391 nan 8.230 nan 0.000 0.447 302 A N -1.212 121.611 122.820 0.006 0.000 1.940 302 A HA -0.255 4.064 4.320 -0.002 0.000 0.219 302 A C 2.400 180.005 177.584 0.035 0.000 1.176 302 A CA 1.950 53.997 52.037 0.016 0.000 0.631 302 A CB -1.352 17.662 19.000 0.023 0.000 0.814 302 A HN 0.524 nan 8.150 nan 0.000 0.446 303 C N -0.350 118.977 119.300 0.045 0.000 2.422 303 C HA -0.058 4.400 4.460 -0.002 0.000 0.279 303 C C 2.619 177.642 174.990 0.055 0.000 1.305 303 C CA 1.140 60.198 59.018 0.066 0.000 1.757 303 C CB -0.793 26.986 27.740 0.064 0.000 1.962 303 C HN 0.486 nan 8.230 nan 0.000 0.499 304 K N 0.854 121.270 120.400 0.026 0.000 2.148 304 K HA 0.033 4.352 4.320 -0.002 0.000 0.204 304 K C 1.783 178.392 176.600 0.015 0.000 1.050 304 K CA 0.987 57.281 56.287 0.011 0.000 0.942 304 K CB -0.485 32.008 32.500 -0.012 0.000 0.724 304 K HN 0.544 nan 8.250 nan 0.000 0.446 305 L N 0.384 121.620 121.223 0.021 0.000 2.109 305 L HA -0.121 4.217 4.340 -0.002 0.000 0.207 305 L C 2.351 179.250 176.870 0.048 0.000 1.086 305 L CA 0.629 55.484 54.840 0.025 0.000 0.760 305 L CB -0.584 41.488 42.059 0.021 0.000 0.910 305 L HN -0.146 nan 8.230 nan 0.000 0.437 306 V N -0.101 119.860 119.914 0.078 0.000 2.343 306 V HA -0.328 3.791 4.120 -0.002 0.000 0.247 306 V C 2.475 178.675 176.094 0.175 0.000 1.051 306 V CA 1.941 64.327 62.300 0.144 0.000 1.036 306 V CB -0.604 31.336 31.823 0.195 0.000 0.654 306 V HN 0.548 nan 8.190 nan 0.000 0.451 307 Q N 0.028 119.887 119.800 0.099 0.000 2.291 307 Q HA -0.153 4.185 4.340 -0.002 0.000 0.206 307 Q C 1.964 177.937 176.000 -0.045 0.000 0.976 307 Q CA 1.546 57.351 55.803 0.002 0.000 0.875 307 Q CB -0.155 28.576 28.738 -0.012 0.000 0.927 307 Q HN 0.656 nan 8.270 nan 0.000 0.450 308 A N 0.185 123.004 122.820 -0.003 0.000 2.238 308 A HA 0.174 4.493 4.320 -0.002 0.000 0.208 308 A C 0.689 178.269 177.584 -0.008 0.000 1.177 308 A CA -0.221 51.807 52.037 -0.014 0.000 0.804 308 A CB -0.094 18.906 19.000 -0.000 0.000 0.823 308 A HN 0.324 nan 8.150 nan 0.000 0.482 309 L N 1.852 123.091 121.223 0.027 0.000 2.485 309 L HA 0.129 4.468 4.340 -0.002 0.000 0.275 309 L C -1.709 175.149 176.870 -0.020 0.000 1.207 309 L CA -1.427 53.432 54.840 0.032 0.000 0.855 309 L CB 0.305 42.441 42.059 0.129 0.000 1.114 309 L HN 0.192 nan 8.230 nan 0.000 0.485 310 P HA 0.084 nan 4.420 nan 0.000 0.272 310 P C -0.610 176.624 177.300 -0.111 0.000 1.240 310 P CA -0.323 62.734 63.100 -0.071 0.000 0.791 310 P CB 0.749 32.407 31.700 -0.069 0.000 0.978 311 R N 0.447 120.894 120.500 -0.089 0.000 2.565 311 R HA 0.216 4.555 4.340 -0.002 0.000 0.347 311 R C 0.177 176.525 176.300 0.079 0.000 1.010 311 R CA -0.014 56.046 56.100 -0.067 0.000 1.126 311 R CB -0.299 29.998 30.300 -0.004 0.000 1.331 311 R HN 0.575 nan 8.270 nan 0.000 0.552 312 D N -0.595 119.829 120.400 0.041 0.000 2.602 312 D HA 0.284 4.922 4.640 -0.002 0.000 0.228 312 D C 1.133 177.511 176.300 0.130 0.000 1.202 312 D CA -0.345 53.745 54.000 0.149 0.000 1.084 312 D CB -0.409 40.441 40.800 0.084 0.000 1.204 312 D HN -0.183 nan 8.370 nan 0.000 0.629 313 A N -0.642 122.233 122.820 0.092 0.000 2.024 313 A HA -0.162 4.157 4.320 -0.002 0.000 0.220 313 A C 2.081 179.678 177.584 0.021 0.000 1.164 313 A CA 1.327 53.402 52.037 0.063 0.000 0.643 313 A CB -0.804 18.224 19.000 0.047 0.000 0.806 313 A HN 0.425 nan 8.150 nan 0.000 0.451 314 R N -1.296 119.199 120.500 -0.008 0.000 2.152 314 R HA -0.073 4.266 4.340 -0.002 0.000 0.232 314 R C 1.929 178.181 176.300 -0.080 0.000 1.117 314 R CA 1.180 57.257 56.100 -0.038 0.000 0.981 314 R CB -0.411 29.866 30.300 -0.039 0.000 0.870 314 R HN 0.476 nan 8.270 nan 0.000 0.451 315 L N 0.993 122.126 121.223 -0.149 0.000 2.141 315 L HA -0.062 4.276 4.340 -0.002 0.000 0.209 315 L C 1.820 178.597 176.870 -0.155 0.000 1.094 315 L CA 1.499 56.173 54.840 -0.277 0.000 0.763 315 L CB -0.152 41.468 42.059 -0.731 0.000 0.908 315 L HN 0.111 nan 8.230 nan 0.000 0.437 316 I N -0.570 119.990 120.570 -0.016 0.000 2.202 316 I HA -0.272 3.896 4.170 -0.002 0.000 0.242 316 I C 2.568 178.686 176.117 0.001 0.000 1.091 316 I CA 1.137 62.471 61.300 0.056 0.000 1.368 316 I CB -0.708 37.337 38.000 0.075 0.000 1.058 316 I HN 0.313 nan 8.210 nan 0.000 0.410 317 A N 1.103 123.913 122.820 -0.016 0.000 1.940 317 A HA -0.190 4.128 4.320 -0.002 0.000 0.219 317 A C 2.304 179.855 177.584 -0.054 0.000 1.176 317 A CA 1.540 53.559 52.037 -0.030 0.000 0.631 317 A CB -0.829 18.153 19.000 -0.030 0.000 0.814 317 A HN 0.389 nan 8.150 nan 0.000 0.446 318 I N -0.677 119.851 120.570 -0.070 0.000 2.179 318 I HA -0.332 3.837 4.170 -0.002 0.000 0.242 318 I C 2.463 178.523 176.117 -0.095 0.000 1.088 318 I CA 1.266 62.512 61.300 -0.090 0.000 1.357 318 I CB -0.454 37.486 38.000 -0.101 0.000 1.051 318 I HN 0.382 nan 8.210 nan 0.000 0.409 319 C N 0.074 119.328 119.300 -0.078 0.000 2.411 319 C HA -0.096 4.362 4.460 -0.002 0.000 0.279 319 C C 2.626 177.587 174.990 -0.047 0.000 1.288 319 C CA 1.019 59.996 59.018 -0.067 0.000 1.764 319 C CB -0.960 26.764 27.740 -0.027 0.000 1.974 319 C HN 0.575 nan 8.230 nan 0.000 0.498 320 V N -1.454 118.444 119.914 -0.027 0.000 3.647 320 V HA 0.181 4.299 4.120 -0.002 0.000 0.279 320 V C 0.205 176.303 176.094 0.006 0.000 1.314 320 V CA 0.540 62.849 62.300 0.015 0.000 1.125 320 V CB -0.609 31.226 31.823 0.019 0.000 0.907 320 V HN 0.392 nan 8.190 nan 0.000 0.434 321 D N 0.526 120.869 120.400 -0.095 0.000 2.304 321 D HA 0.125 4.764 4.640 -0.002 0.000 0.250 321 D C 1.247 177.293 176.300 -0.424 0.000 1.107 321 D CA 0.085 53.969 54.000 -0.193 0.000 0.885 321 D CB 1.498 42.201 40.800 -0.163 0.000 1.192 321 D HN 0.307 nan 8.370 nan 0.000 0.436 322 Q N 2.698 122.074 119.800 -0.708 0.000 2.170 322 Q HA -0.197 4.142 4.340 -0.002 0.000 0.203 322 Q C 0.663 176.355 176.000 -0.512 0.000 0.976 322 Q CA 1.343 56.431 55.803 -1.193 0.000 0.858 322 Q CB 0.184 28.305 28.738 -1.028 0.000 0.907 322 Q HN 0.508 nan 8.270 nan 0.000 0.433 323 N N -0.371 118.144 118.700 -0.308 0.000 2.428 323 N HA 0.027 4.765 4.740 -0.002 0.000 0.181 323 N C 1.573 177.031 175.510 -0.086 0.000 1.028 323 N CA 1.020 53.984 53.050 -0.143 0.000 0.877 323 N CB -0.262 38.097 38.487 -0.213 0.000 1.064 323 N HN 0.245 nan 8.380 nan 0.000 0.434 324 A N 2.737 125.469 122.820 -0.148 0.000 1.972 324 A HA -0.164 4.155 4.320 -0.002 0.000 0.219 324 A C 1.903 179.409 177.584 -0.130 0.000 1.169 324 A CA 1.422 53.386 52.037 -0.121 0.000 0.635 324 A CB -0.811 18.115 19.000 -0.122 0.000 0.810 324 A HN 0.546 nan 8.150 nan 0.000 0.446 325 N N -0.667 117.917 118.700 -0.193 0.000 2.272 325 N HA -0.250 4.489 4.740 -0.002 0.000 0.185 325 N C 1.269 176.620 175.510 -0.265 0.000 1.014 325 N CA 1.560 54.468 53.050 -0.236 0.000 0.870 325 N CB -0.840 37.486 38.487 -0.269 0.000 0.975 325 N HN 0.654 nan 8.380 nan 0.000 0.433 326 H N 0.260 119.243 119.070 -0.144 0.000 2.491 326 H HA 0.039 4.593 4.556 -0.003 0.000 0.290 326 H C 2.102 177.351 175.328 -0.132 0.000 1.050 326 H CA 0.783 56.751 56.048 -0.132 0.000 1.309 326 H CB 0.307 29.991 29.762 -0.129 0.000 1.392 326 H HN 0.144 nan 8.280 nan 0.000 0.554 327 V N 1.098 120.990 119.914 -0.037 0.000 2.358 327 V HA -0.198 3.920 4.120 -0.002 0.000 0.246 327 V C 2.494 178.515 176.094 -0.121 0.000 1.047 327 V CA 1.029 63.287 62.300 -0.070 0.000 1.035 327 V CB -0.257 31.525 31.823 -0.069 0.000 0.658 327 V HN 0.271 nan 8.190 nan 0.000 0.452 328 I N -0.014 120.463 120.570 -0.155 0.000 2.315 328 I HA -0.211 3.957 4.170 -0.002 0.000 0.248 328 I C 2.551 178.503 176.117 -0.276 0.000 1.117 328 I CA 1.401 62.569 61.300 -0.219 0.000 1.404 328 I CB -1.449 36.424 38.000 -0.211 0.000 1.071 328 I HN 0.438 nan 8.210 nan 0.000 0.419 329 Q N 0.458 120.126 119.800 -0.220 0.000 2.124 329 Q HA -0.247 4.091 4.340 -0.002 0.000 0.202 329 Q C 2.193 178.075 176.000 -0.198 0.000 0.977 329 Q CA 1.492 57.167 55.803 -0.212 0.000 0.850 329 Q CB -0.151 28.500 28.738 -0.145 0.000 0.901 329 Q HN 0.300 nan 8.270 nan 0.000 0.429 330 K N 0.814 121.127 120.400 -0.145 0.000 2.057 330 K HA -0.100 4.218 4.320 -0.002 0.000 0.206 330 K C 1.841 178.336 176.600 -0.174 0.000 1.050 330 K CA 0.951 57.167 56.287 -0.120 0.000 0.935 330 K CB -0.364 32.092 32.500 -0.073 0.000 0.715 330 K HN -0.019 nan 8.250 nan 0.000 0.439 331 V N 0.213 119.985 119.914 -0.237 0.000 2.287 331 V HA -0.245 3.873 4.120 -0.002 0.000 0.248 331 V C 2.263 178.021 176.094 -0.559 0.000 1.053 331 V CA 1.871 63.982 62.300 -0.314 0.000 1.027 331 V CB -0.384 31.240 31.823 -0.332 0.000 0.646 331 V HN 0.178 nan 8.190 nan 0.000 0.447 332 V N 0.078 119.526 119.914 -0.776 0.000 2.490 332 V HA -0.244 3.875 4.120 -0.002 0.000 0.250 332 V C 2.576 178.448 176.094 -0.370 0.000 1.061 332 V CA 1.970 63.665 62.300 -1.008 0.000 1.064 332 V CB -0.971 30.341 31.823 -0.851 0.000 0.670 332 V HN 0.574 nan 8.190 nan 0.000 0.461 333 A N 0.091 122.771 122.820 -0.234 0.000 1.898 333 A HA -0.032 4.286 4.320 -0.002 0.000 0.214 333 A C 2.112 179.679 177.584 -0.028 0.000 1.183 333 A CA 1.876 53.857 52.037 -0.093 0.000 0.622 333 A CB -0.214 18.739 19.000 -0.079 0.000 0.824 333 A HN 0.745 nan 8.150 nan 0.000 0.444 334 V N -4.007 115.885 119.914 -0.036 0.000 3.477 334 V HA 0.416 4.534 4.120 -0.002 0.000 0.297 334 V C 0.024 176.153 176.094 0.058 0.000 1.433 334 V CA -0.518 61.790 62.300 0.013 0.000 1.052 334 V CB -0.049 31.773 31.823 -0.001 0.000 0.895 334 V HN 0.179 nan 8.190 nan 0.000 0.438 335 I N 1.913 122.538 120.570 0.093 0.000 2.493 335 I HA 0.602 4.770 4.170 -0.002 0.000 0.298 335 I C -2.645 173.697 176.117 0.375 0.000 0.998 335 I CA -2.679 58.741 61.300 0.201 0.000 1.137 335 I CB 1.335 39.465 38.000 0.216 0.000 1.310 335 I HN 0.050 nan 8.210 nan 0.000 0.445 336 P HA 0.051 nan 4.420 nan 0.000 0.268 336 P C 0.925 178.221 177.300 -0.006 0.000 1.205 336 P CA -0.334 62.855 63.100 0.148 0.000 0.771 336 P CB 0.763 32.500 31.700 0.062 0.000 0.858 337 L N 4.652 125.718 121.223 -0.261 0.000 2.051 337 L HA -0.233 4.106 4.340 -0.002 0.000 0.214 337 L C 2.136 178.577 176.870 -0.715 0.000 1.076 337 L CA 2.034 56.295 54.840 -0.965 0.000 0.758 337 L CB -1.020 40.635 42.059 -0.673 0.000 0.890 337 L HN 0.332 nan 8.230 nan 0.000 0.433 338 K N -0.586 119.624 120.400 -0.316 0.000 2.089 338 K HA -0.235 4.084 4.320 -0.002 0.000 0.210 338 K C 1.800 178.342 176.600 -0.098 0.000 1.048 338 K CA 1.971 58.155 56.287 -0.173 0.000 0.926 338 K CB -0.188 32.265 32.500 -0.079 0.000 0.714 338 K HN 0.568 nan 8.250 nan 0.000 0.448 339 N N -0.232 118.444 118.700 -0.040 0.000 2.409 339 N HA -0.104 4.634 4.740 -0.002 0.000 0.179 339 N C 0.949 176.621 175.510 0.270 0.000 1.032 339 N CA 1.217 54.346 53.050 0.132 0.000 0.898 339 N CB 0.139 38.730 38.487 0.173 0.000 0.971 339 N HN 0.563 nan 8.380 nan 0.000 0.441 340 W N 0.721 122.030 121.300 0.015 0.000 2.846 340 W HA 0.391 5.049 4.660 -0.002 0.000 0.391 340 W C 0.868 177.208 176.519 -0.297 0.000 1.011 340 W CA -0.392 56.820 57.345 -0.222 0.000 1.832 340 W CB -0.621 28.698 29.460 -0.234 0.000 1.151 340 W HN -0.047 nan 8.180 nan 0.000 0.582 341 E N 1.887 121.925 120.200 -0.270 0.000 2.171 341 E HA -0.260 4.088 4.350 -0.002 0.000 0.197 341 E C 1.871 178.449 176.600 -0.037 0.000 0.997 341 E CA 2.433 58.697 56.400 -0.228 0.000 0.810 341 E CB -0.571 29.032 29.700 -0.160 0.000 0.738 341 E HN 0.360 nan 8.360 nan 0.000 0.467 342 F N -0.586 119.400 119.950 0.060 0.000 2.333 342 F HA -0.037 4.488 4.527 -0.003 0.000 0.300 342 F C 1.739 177.644 175.800 0.175 0.000 1.083 342 F CA 0.576 58.638 58.000 0.103 0.000 1.395 342 F CB -0.358 38.691 39.000 0.083 0.000 1.056 342 F HN -0.051 nan 8.300 nan 0.000 0.529 343 I N 0.249 120.477 120.570 -0.570 0.000 2.353 343 I HA -0.191 3.978 4.170 -0.002 0.000 0.248 343 I C 2.395 178.560 176.117 0.081 0.000 1.119 343 I CA 0.802 61.947 61.300 -0.258 0.000 1.417 343 I CB -0.553 37.250 38.000 -0.328 0.000 1.078 343 I HN 0.095 nan 8.210 nan 0.000 0.421 344 V N 1.055 121.026 119.914 0.094 0.000 2.255 344 V HA -0.308 3.811 4.120 -0.002 0.000 0.247 344 V C 2.078 178.239 176.094 0.112 0.000 1.051 344 V CA 2.080 64.447 62.300 0.112 0.000 1.018 344 V CB -0.638 31.215 31.823 0.049 0.000 0.641 344 V HN 0.423 nan 8.190 nan 0.000 0.445 345 D N -0.897 119.574 120.400 0.119 0.000 2.178 345 D HA -0.146 4.492 4.640 -0.002 0.000 0.202 345 D C 1.924 178.333 176.300 0.181 0.000 0.974 345 D CA 1.129 55.202 54.000 0.121 0.000 0.841 345 D CB -0.165 40.706 40.800 0.118 0.000 0.953 345 D HN 0.480 nan 8.370 nan 0.000 0.478 346 F N 1.794 121.826 119.950 0.137 0.000 2.102 346 F HA -0.226 4.299 4.527 -0.003 0.000 0.298 346 F C 2.231 178.179 175.800 0.247 0.000 1.105 346 F CA 1.138 59.272 58.000 0.223 0.000 1.239 346 F CB -0.205 38.911 39.000 0.193 0.000 0.991 346 F HN -0.250 nan 8.300 nan 0.000 0.474 347 V N 0.400 120.511 119.914 0.328 0.000 2.427 347 V HA -0.256 3.863 4.120 -0.002 0.000 0.248 347 V C 2.598 178.732 176.094 0.065 0.000 1.051 347 V CA 1.650 64.070 62.300 0.199 0.000 1.048 347 V CB -1.384 30.540 31.823 0.169 0.000 0.666 347 V HN 0.486 nan 8.190 nan 0.000 0.456 348 A N -0.844 122.002 122.820 0.043 0.000 2.168 348 A HA -0.033 4.285 4.320 -0.002 0.000 0.215 348 A C 1.373 178.917 177.584 -0.067 0.000 1.152 348 A CA 0.748 52.781 52.037 -0.008 0.000 0.716 348 A CB -0.633 18.368 19.000 0.001 0.000 0.794 348 A HN 0.480 nan 8.150 nan 0.000 0.465 349 T N 2.292 116.764 114.554 -0.137 0.000 2.867 349 T HA 0.205 4.553 4.350 -0.002 0.000 0.297 349 T C -1.532 173.011 174.700 -0.262 0.000 0.989 349 T CA -0.599 61.329 62.100 -0.287 0.000 1.159 349 T CB 0.954 69.441 68.868 -0.634 0.000 0.928 349 T HN 0.133 nan 8.240 nan 0.000 0.538 350 P HA -0.186 nan 4.420 nan 0.000 0.215 350 P C 1.556 178.786 177.300 -0.115 0.000 1.163 350 P CA 0.955 63.982 63.100 -0.121 0.000 0.894 350 P CB 0.250 31.890 31.700 -0.101 0.000 0.791 351 E N -1.126 118.973 120.200 -0.168 0.000 2.106 351 E HA -0.205 4.143 4.350 -0.002 0.000 0.192 351 E C 1.868 178.468 176.600 0.000 0.000 0.984 351 E CA 1.539 57.885 56.400 -0.090 0.000 0.806 351 E CB -0.848 28.796 29.700 -0.095 0.000 0.750 351 E HN 0.444 nan 8.360 nan 0.000 0.458 352 H N -0.810 118.167 119.070 -0.155 0.000 2.326 352 H HA -0.081 4.473 4.556 -0.002 0.000 0.301 352 H C 2.078 177.357 175.328 -0.080 0.000 1.081 352 H CA 0.868 56.811 56.048 -0.175 0.000 1.334 352 H CB -0.033 29.467 29.762 -0.437 0.000 1.385 352 H HN 0.149 nan 8.280 nan 0.000 0.504 353 L N 1.358 122.606 121.223 0.042 0.000 2.012 353 L HA -0.205 4.133 4.340 -0.002 0.000 0.210 353 L C 2.553 179.436 176.870 0.022 0.000 1.073 353 L CA 1.520 56.375 54.840 0.025 0.000 0.748 353 L CB -0.473 41.583 42.059 -0.005 0.000 0.891 353 L HN 0.100 nan 8.230 nan 0.000 0.431 354 R N -0.894 119.612 120.500 0.010 0.000 2.094 354 R HA -0.239 4.099 4.340 -0.002 0.000 0.239 354 R C 2.297 178.612 176.300 0.024 0.000 1.137 354 R CA 2.400 58.506 56.100 0.011 0.000 0.943 354 R CB -0.336 29.965 30.300 0.002 0.000 0.850 354 R HN 0.580 nan 8.270 nan 0.000 0.433 355 Q N -0.156 119.667 119.800 0.038 0.000 2.084 355 Q HA -0.153 4.185 4.340 -0.002 0.000 0.202 355 Q C 2.263 178.286 176.000 0.038 0.000 0.978 355 Q CA 1.729 57.557 55.803 0.041 0.000 0.844 355 Q CB -0.086 28.684 28.738 0.053 0.000 0.898 355 Q HN 0.453 nan 8.270 nan 0.000 0.426 356 I N -0.154 120.443 120.570 0.045 0.000 2.286 356 I HA -0.252 3.917 4.170 -0.002 0.000 0.245 356 I C 2.009 178.135 176.117 0.016 0.000 1.104 356 I CA 0.599 61.919 61.300 0.034 0.000 1.397 356 I CB -0.101 37.932 38.000 0.055 0.000 1.072 356 I HN 0.267 nan 8.210 nan 0.000 0.417 357 C N 0.410 119.723 119.300 0.022 0.000 2.522 357 C HA 0.001 4.459 4.460 -0.002 0.000 0.271 357 C C 2.655 177.673 174.990 0.047 0.000 1.425 357 C CA 0.781 59.813 59.018 0.023 0.000 1.751 357 C CB -1.353 26.398 27.740 0.018 0.000 1.775 357 C HN 0.580 nan 8.230 nan 0.000 0.557 358 S N -0.815 114.914 115.700 0.049 0.000 2.634 358 S HA 0.055 4.524 4.470 -0.002 0.000 0.221 358 S C -0.087 174.607 174.600 0.156 0.000 0.952 358 S CA 0.041 58.290 58.200 0.082 0.000 0.930 358 S CB -0.181 63.043 63.200 0.041 0.000 0.780 358 S HN 0.700 nan 8.310 nan 0.000 0.498 359 D N 1.248 121.684 120.400 0.060 0.000 2.481 359 D HA 0.208 4.847 4.640 -0.002 0.000 0.244 359 D C 0.795 176.819 176.300 -0.461 0.000 1.057 359 D CA -0.480 53.452 54.000 -0.113 0.000 0.848 359 D CB 1.885 42.643 40.800 -0.070 0.000 1.388 359 D HN 0.246 nan 8.370 nan 0.000 0.475 360 K N 1.960 121.722 120.400 -1.063 0.000 2.097 360 K HA -0.195 4.124 4.320 -0.002 0.000 0.206 360 K C 1.161 177.238 176.600 -0.873 0.000 1.049 360 K CA 1.419 56.874 56.287 -1.386 0.000 0.933 360 K CB -0.280 31.230 32.500 -1.650 0.000 0.717 360 K HN 0.376 nan 8.250 nan 0.000 0.442 361 Y N 1.411 121.504 120.300 -0.345 0.000 2.314 361 Y HA 0.159 4.708 4.550 -0.003 0.000 0.294 361 Y C 2.891 178.659 175.900 -0.220 0.000 1.119 361 Y CA 0.819 58.760 58.100 -0.264 0.000 1.179 361 Y CB -0.850 37.470 38.460 -0.232 0.000 1.025 361 Y HN 0.227 nan 8.280 nan 0.000 0.541 362 G N -0.702 108.059 108.800 -0.065 0.000 2.440 362 G HA2 -0.265 3.694 3.960 -0.002 0.000 0.218 362 G HA3 -0.265 3.694 3.960 -0.002 0.000 0.218 362 G C 1.728 176.584 174.900 -0.073 0.000 1.154 362 G CA 1.348 46.415 45.100 -0.055 0.000 0.767 362 G HN 0.459 nan 8.290 nan 0.000 0.552 363 C N 0.213 119.453 119.300 -0.100 0.000 2.403 363 C HA -0.008 4.450 4.460 -0.002 0.000 0.277 363 C C 2.975 177.904 174.990 -0.100 0.000 1.248 363 C CA 0.654 59.626 59.018 -0.077 0.000 1.762 363 C CB -0.716 26.989 27.740 -0.058 0.000 2.014 363 C HN 0.387 nan 8.230 nan 0.000 0.486 364 R N 0.283 120.700 120.500 -0.138 0.000 2.120 364 R HA -0.074 4.265 4.340 -0.002 0.000 0.234 364 R C 2.055 178.271 176.300 -0.140 0.000 1.123 364 R CA 1.056 57.070 56.100 -0.144 0.000 0.975 364 R CB -0.820 29.388 30.300 -0.153 0.000 0.866 364 R HN 0.461 nan 8.270 nan 0.000 0.446 365 V N 0.555 120.391 119.914 -0.131 0.000 2.307 365 V HA -0.188 3.930 4.120 -0.002 0.000 0.245 365 V C 2.551 178.580 176.094 -0.109 0.000 1.045 365 V CA 1.488 63.707 62.300 -0.134 0.000 1.024 365 V CB -0.441 31.311 31.823 -0.118 0.000 0.651 365 V HN 0.021 nan 8.190 nan 0.000 0.449 366 V N -0.072 119.797 119.914 -0.075 0.000 2.332 366 V HA -0.325 3.794 4.120 -0.002 0.000 0.248 366 V C 2.487 178.537 176.094 -0.074 0.000 1.055 366 V CA 2.320 64.589 62.300 -0.051 0.000 1.038 366 V CB -0.762 31.045 31.823 -0.027 0.000 0.651 366 V HN 0.590 nan 8.190 nan 0.000 0.450 367 Q N 0.519 120.258 119.800 -0.102 0.000 2.096 367 Q HA -0.192 4.146 4.340 -0.002 0.000 0.204 367 Q C 2.151 178.051 176.000 -0.167 0.000 0.982 367 Q CA 2.692 58.401 55.803 -0.156 0.000 0.850 367 Q CB -0.755 27.882 28.738 -0.168 0.000 0.901 367 Q HN 0.628 nan 8.270 nan 0.000 0.422 368 T N 0.629 115.098 114.554 -0.142 0.000 2.821 368 T HA -0.038 4.310 4.350 -0.002 0.000 0.267 368 T C 1.762 176.398 174.700 -0.107 0.000 1.046 368 T CA 1.286 63.305 62.100 -0.135 0.000 1.139 368 T CB -0.208 68.567 68.868 -0.155 0.000 0.871 368 T HN 0.261 nan 8.240 nan 0.000 0.454 369 I N 0.690 121.204 120.570 -0.094 0.000 2.179 369 I HA -0.147 4.021 4.170 -0.002 0.000 0.242 369 I C 2.257 178.405 176.117 0.052 0.000 1.088 369 I CA 1.325 62.622 61.300 -0.005 0.000 1.357 369 I CB -0.387 37.630 38.000 0.028 0.000 1.051 369 I HN 0.221 nan 8.210 nan 0.000 0.409 370 I N 0.638 121.206 120.570 -0.005 0.000 2.163 370 I HA -0.314 3.854 4.170 -0.002 0.000 0.243 370 I C 2.469 178.604 176.117 0.030 0.000 1.085 370 I CA 1.657 62.958 61.300 0.003 0.000 1.347 370 I CB -0.502 37.485 38.000 -0.020 0.000 1.044 370 I HN 0.270 nan 8.210 nan 0.000 0.408 371 E N 0.669 120.859 120.200 -0.017 0.000 2.085 371 E HA -0.296 4.053 4.350 -0.002 0.000 0.194 371 E C 2.082 178.717 176.600 0.059 0.000 0.994 371 E CA 1.315 57.729 56.400 0.023 0.000 0.801 371 E CB -0.104 29.573 29.700 -0.037 0.000 0.743 371 E HN 0.211 nan 8.360 nan 0.000 0.453 372 K N 1.250 121.690 120.400 0.067 0.000 2.148 372 K HA -0.077 4.241 4.320 -0.002 0.000 0.204 372 K C 1.629 178.318 176.600 0.148 0.000 1.050 372 K CA 0.952 57.315 56.287 0.127 0.000 0.942 372 K CB -0.091 32.523 32.500 0.190 0.000 0.724 372 K HN 0.084 nan 8.250 nan 0.000 0.446 373 L N 0.831 122.134 121.223 0.134 0.000 2.599 373 L HA 0.080 4.418 4.340 -0.002 0.000 0.230 373 L C 0.054 176.963 176.870 0.065 0.000 1.141 373 L CA 0.018 54.910 54.840 0.086 0.000 0.877 373 L CB -0.223 41.872 42.059 0.061 0.000 1.009 373 L HN -0.001 nan 8.230 nan 0.000 0.447 374 T N 0.784 115.385 114.554 0.078 0.000 2.806 374 T HA 0.384 4.732 4.350 -0.002 0.000 0.290 374 T C 0.616 175.360 174.700 0.072 0.000 0.966 374 T CA -0.445 61.705 62.100 0.083 0.000 1.060 374 T CB 1.755 70.686 68.868 0.105 0.000 0.927 374 T HN 0.183 nan 8.240 nan 0.000 0.485 375 A N 3.915 126.777 122.820 0.070 0.000 3.026 375 A HA 0.363 4.682 4.320 -0.002 0.000 0.272 375 A C 0.498 178.113 177.584 0.052 0.000 1.782 375 A CA -0.697 51.374 52.037 0.056 0.000 1.451 375 A CB -0.867 18.164 19.000 0.053 0.000 1.081 375 A HN 0.849 nan 8.150 nan 0.000 0.611 376 D N -0.631 119.800 120.400 0.053 0.000 2.595 376 D HA 0.281 4.920 4.640 -0.002 0.000 0.268 376 D C 1.335 177.659 176.300 0.041 0.000 1.181 376 D CA 0.119 54.147 54.000 0.047 0.000 1.085 376 D CB -0.191 40.641 40.800 0.054 0.000 1.186 376 D HN 0.171 nan 8.370 nan 0.000 0.621 377 S N -1.341 114.382 115.700 0.038 0.000 2.474 377 S HA -0.136 4.332 4.470 -0.002 0.000 0.235 377 S C 1.609 176.229 174.600 0.033 0.000 0.997 377 S CA 0.514 58.734 58.200 0.033 0.000 0.949 377 S CB -0.445 62.774 63.200 0.030 0.000 0.766 377 S HN 0.354 nan 8.310 nan 0.000 0.517 378 M N 1.733 121.355 119.600 0.038 0.000 2.562 378 M HA 0.211 4.689 4.480 -0.002 0.000 0.257 378 M C 0.790 177.114 176.300 0.040 0.000 1.099 378 M CA 0.568 55.891 55.300 0.038 0.000 1.099 378 M CB -1.402 31.223 32.600 0.041 0.000 1.427 378 M HN 0.471 nan 8.290 nan 0.000 0.489 379 N N -0.467 118.257 118.700 0.041 0.000 2.187 379 N HA 0.040 4.778 4.740 -0.002 0.000 0.212 379 N C 1.424 176.953 175.510 0.032 0.000 1.152 379 N CA -0.213 52.861 53.050 0.039 0.000 0.872 379 N CB 0.953 39.466 38.487 0.044 0.000 1.025 379 N HN 0.145 nan 8.380 nan 0.000 0.514 380 V N -0.843 119.089 119.914 0.029 0.000 3.026 380 V HA -0.146 3.972 4.120 -0.002 0.000 0.265 380 V C 1.579 177.686 176.094 0.022 0.000 1.121 380 V CA 1.525 63.840 62.300 0.024 0.000 1.142 380 V CB -0.521 31.316 31.823 0.023 0.000 0.730 380 V HN 0.311 nan 8.190 nan 0.000 0.503 381 D N 0.289 120.703 120.400 0.023 0.000 2.355 381 D HA 0.016 4.655 4.640 -0.002 0.000 0.218 381 D C 0.843 177.154 176.300 0.019 0.000 1.004 381 D CA -0.048 53.965 54.000 0.021 0.000 0.880 381 D CB -0.194 40.620 40.800 0.022 0.000 0.911 381 D HN 0.499 nan 8.370 nan 0.000 0.528 382 L N 2.017 123.252 121.223 0.019 0.000 2.439 382 L HA 0.118 4.456 4.340 -0.002 0.000 0.269 382 L C 1.260 178.137 176.870 0.011 0.000 1.179 382 L CA -0.395 54.453 54.840 0.015 0.000 0.828 382 L CB 0.766 42.834 42.059 0.014 0.000 1.106 382 L HN 0.013 nan 8.230 nan 0.000 0.467 383 T N -0.986 113.572 114.554 0.007 0.000 2.795 383 T HA 0.022 4.371 4.350 -0.002 0.000 0.314 383 T C 1.281 175.983 174.700 0.004 0.000 1.069 383 T CA -0.429 61.674 62.100 0.005 0.000 1.071 383 T CB 0.894 69.763 68.868 0.002 0.000 0.988 383 T HN 0.611 nan 8.240 nan 0.000 0.543 384 S N 1.298 117.001 115.700 0.004 0.000 2.365 384 S HA -0.143 4.326 4.470 -0.002 0.000 0.225 384 S C 2.513 177.113 174.600 0.000 0.000 1.039 384 S CA 1.274 59.476 58.200 0.004 0.000 1.033 384 S CB -1.081 62.121 63.200 0.004 0.000 0.887 384 S HN 0.913 nan 8.310 nan 0.000 0.447 385 A N 1.331 124.149 122.820 -0.002 0.000 1.933 385 A HA 0.128 4.447 4.320 -0.002 0.000 0.218 385 A C 2.333 179.909 177.584 -0.013 0.000 1.175 385 A CA 1.701 53.734 52.037 -0.007 0.000 0.628 385 A CB -0.981 18.015 19.000 -0.007 0.000 0.814 385 A HN 0.531 nan 8.150 nan 0.000 0.444 386 A N -1.386 121.426 122.820 -0.013 0.000 1.968 386 A HA -0.121 4.198 4.320 -0.002 0.000 0.217 386 A C 2.097 179.669 177.584 -0.020 0.000 1.169 386 A CA 1.423 53.447 52.037 -0.022 0.000 0.638 386 A CB -0.388 18.602 19.000 -0.016 0.000 0.812 386 A HN 0.471 nan 8.150 nan 0.000 0.446 387 Q N -0.174 119.622 119.800 -0.007 0.000 2.124 387 Q HA -0.198 4.140 4.340 -0.002 0.000 0.202 387 Q C 1.876 177.874 176.000 -0.002 0.000 0.977 387 Q CA 1.822 57.625 55.803 0.000 0.000 0.850 387 Q CB -0.528 28.215 28.738 0.009 0.000 0.901 387 Q HN 0.774 nan 8.270 nan 0.000 0.429 388 N N 0.448 119.145 118.700 -0.005 0.000 2.188 388 N HA -0.142 4.596 4.740 -0.002 0.000 0.184 388 N C 1.642 177.143 175.510 -0.016 0.000 1.018 388 N CA 0.567 53.614 53.050 -0.004 0.000 0.858 388 N CB -0.180 38.305 38.487 -0.004 0.000 0.989 388 N HN 0.126 nan 8.380 nan 0.000 0.426 389 L N 1.008 122.212 121.223 -0.031 0.000 2.046 389 L HA -0.025 4.313 4.340 -0.002 0.000 0.208 389 L C 2.372 179.200 176.870 -0.069 0.000 1.077 389 L CA 1.551 56.359 54.840 -0.054 0.000 0.747 389 L CB -0.600 41.415 42.059 -0.073 0.000 0.896 389 L HN 0.156 nan 8.230 nan 0.000 0.432 390 R N -0.681 119.782 120.500 -0.061 0.000 2.075 390 R HA -0.218 4.121 4.340 -0.002 0.000 0.232 390 R C 2.237 178.523 176.300 -0.024 0.000 1.126 390 R CA 1.659 57.724 56.100 -0.058 0.000 0.963 390 R CB -0.218 30.065 30.300 -0.029 0.000 0.858 390 R HN 0.395 nan 8.270 nan 0.000 0.435 391 E N 0.524 120.724 120.200 -0.000 0.000 2.085 391 E HA -0.166 4.183 4.350 -0.002 0.000 0.194 391 E C 2.078 178.695 176.600 0.028 0.000 0.994 391 E CA 1.613 58.031 56.400 0.030 0.000 0.801 391 E CB 0.040 29.761 29.700 0.036 0.000 0.743 391 E HN 0.295 nan 8.360 nan 0.000 0.453 392 R N -0.348 120.156 120.500 0.006 0.000 2.075 392 R HA -0.029 4.309 4.340 -0.002 0.000 0.232 392 R C 2.393 178.686 176.300 -0.012 0.000 1.126 392 R CA 1.077 57.179 56.100 0.004 0.000 0.963 392 R CB -0.443 29.854 30.300 -0.005 0.000 0.858 392 R HN 0.201 nan 8.270 nan 0.000 0.435 393 A N 1.535 124.332 122.820 -0.039 0.000 1.883 393 A HA -0.198 4.121 4.320 -0.002 0.000 0.217 393 A C 2.125 179.680 177.584 -0.048 0.000 1.186 393 A CA 1.335 53.338 52.037 -0.056 0.000 0.624 393 A CB -0.582 18.353 19.000 -0.108 0.000 0.822 393 A HN 0.258 nan 8.150 nan 0.000 0.444 394 L N -0.569 120.626 121.223 -0.047 0.000 2.046 394 L HA -0.200 4.139 4.340 -0.002 0.000 0.208 394 L C 2.463 179.244 176.870 -0.149 0.000 1.077 394 L CA 2.551 57.337 54.840 -0.089 0.000 0.747 394 L CB -0.614 41.410 42.059 -0.059 0.000 0.896 394 L HN 0.514 nan 8.230 nan 0.000 0.432 395 Q N -0.114 119.662 119.800 -0.039 0.000 2.124 395 Q HA -0.206 4.133 4.340 -0.002 0.000 0.202 395 Q C 2.342 178.335 176.000 -0.011 0.000 0.977 395 Q CA 1.628 57.447 55.803 0.027 0.000 0.850 395 Q CB -0.041 28.770 28.738 0.122 0.000 0.901 395 Q HN 0.574 nan 8.270 nan 0.000 0.429 396 R N -0.143 120.346 120.500 -0.019 0.000 2.075 396 R HA -0.121 4.217 4.340 -0.002 0.000 0.232 396 R C 2.426 178.705 176.300 -0.035 0.000 1.126 396 R CA 1.020 57.110 56.100 -0.016 0.000 0.963 396 R CB -0.384 29.911 30.300 -0.009 0.000 0.858 396 R HN 0.177 nan 8.270 nan 0.000 0.435 397 L N 0.780 121.969 121.223 -0.056 0.000 2.017 397 L HA -0.127 4.211 4.340 -0.002 0.000 0.208 397 L C 2.146 178.958 176.870 -0.095 0.000 1.073 397 L CA 1.777 56.581 54.840 -0.060 0.000 0.745 397 L CB -0.311 41.715 42.059 -0.054 0.000 0.894 397 L HN 0.108 nan 8.230 nan 0.000 0.432 398 M N -1.188 118.298 119.600 -0.190 0.000 2.213 398 M HA -0.153 4.326 4.480 -0.002 0.000 0.263 398 M C 2.145 178.400 176.300 -0.074 0.000 1.062 398 M CA 1.687 56.842 55.300 -0.242 0.000 1.105 398 M CB -1.575 30.597 32.600 -0.714 0.000 1.385 398 M HN 0.301 nan 8.290 nan 0.000 0.417 399 T N 0.147 114.684 114.554 -0.029 0.000 2.708 399 T HA -0.124 4.224 4.350 -0.002 0.000 0.266 399 T C 2.085 176.784 174.700 -0.001 0.000 1.037 399 T CA 2.006 64.116 62.100 0.017 0.000 1.146 399 T CB -0.220 68.660 68.868 0.020 0.000 0.865 399 T HN 0.417 nan 8.240 nan 0.000 0.435 400 S N 0.219 115.908 115.700 -0.018 0.000 2.368 400 S HA -0.088 4.380 4.470 -0.002 0.000 0.224 400 S C 2.169 176.759 174.600 -0.018 0.000 1.029 400 S CA 0.959 59.146 58.200 -0.022 0.000 0.988 400 S CB -0.489 62.693 63.200 -0.029 0.000 0.838 400 S HN 0.274 nan 8.310 nan 0.000 0.462 401 V N 2.007 121.907 119.914 -0.022 0.000 2.295 401 V HA -0.154 3.964 4.120 -0.002 0.000 0.246 401 V C 2.902 178.996 176.094 -0.001 0.000 1.049 401 V CA 2.232 64.523 62.300 -0.015 0.000 1.024 401 V CB -1.413 30.394 31.823 -0.027 0.000 0.648 401 V HN 0.859 nan 8.190 nan 0.000 0.447 402 T N -2.235 112.324 114.554 0.009 0.000 2.951 402 T HA -0.120 4.229 4.350 -0.002 0.000 0.268 402 T C 1.661 176.370 174.700 0.014 0.000 1.073 402 T CA 1.229 63.343 62.100 0.025 0.000 1.134 402 T CB -0.459 68.443 68.868 0.057 0.000 0.884 402 T HN 0.379 nan 8.240 nan 0.000 0.479 403 N N 1.904 120.608 118.700 0.007 0.000 2.289 403 N HA 0.003 4.742 4.740 -0.002 0.000 0.184 403 N C 1.440 176.947 175.510 -0.005 0.000 1.016 403 N CA 0.818 53.868 53.050 -0.000 0.000 0.872 403 N CB -0.173 38.310 38.487 -0.006 0.000 0.973 403 N HN 0.563 nan 8.380 nan 0.000 0.433 404 R N -0.552 119.945 120.500 -0.006 0.000 2.633 404 R HA 0.227 4.565 4.340 -0.002 0.000 0.348 404 R C 1.201 177.499 176.300 -0.004 0.000 1.100 404 R CA -0.209 55.887 56.100 -0.007 0.000 1.068 404 R CB -0.305 29.989 30.300 -0.010 0.000 1.351 404 R HN 0.133 nan 8.270 nan 0.000 0.575 405 C N 0.943 120.243 119.300 -0.000 0.000 2.413 405 C HA -0.157 4.302 4.460 -0.002 0.000 0.276 405 C C 2.632 177.621 174.990 -0.002 0.000 1.248 405 C CA 1.294 60.313 59.018 0.002 0.000 1.742 405 C CB -0.294 27.450 27.740 0.006 0.000 2.017 405 C HN 0.552 nan 8.230 nan 0.000 0.481 406 Q N 0.172 119.970 119.800 -0.003 0.000 2.046 406 Q HA -0.222 4.117 4.340 -0.002 0.000 0.200 406 Q C 2.313 178.311 176.000 -0.003 0.000 0.975 406 Q CA 2.037 57.838 55.803 -0.003 0.000 0.836 406 Q CB -0.434 28.302 28.738 -0.004 0.000 0.896 406 Q HN 0.848 nan 8.270 nan 0.000 0.428 407 E N 0.152 120.349 120.200 -0.005 0.000 2.085 407 E HA -0.213 4.135 4.350 -0.002 0.000 0.194 407 E C 2.092 178.682 176.600 -0.016 0.000 0.994 407 E CA 1.130 57.525 56.400 -0.009 0.000 0.801 407 E CB -0.146 29.548 29.700 -0.009 0.000 0.743 407 E HN 0.383 nan 8.360 nan 0.000 0.453 408 L N 0.277 121.493 121.223 -0.012 0.000 2.072 408 L HA -0.071 4.267 4.340 -0.002 0.000 0.205 408 L C 2.743 179.601 176.870 -0.019 0.000 1.079 408 L CA 0.914 55.745 54.840 -0.014 0.000 0.752 408 L CB -0.450 41.608 42.059 -0.002 0.000 0.906 408 L HN 0.213 nan 8.230 nan 0.000 0.436 409 A N 0.094 122.908 122.820 -0.010 0.000 1.969 409 A HA -0.172 4.147 4.320 -0.002 0.000 0.218 409 A C 2.302 179.887 177.584 0.002 0.000 1.169 409 A CA 2.029 54.062 52.037 -0.007 0.000 0.635 409 A CB -0.764 18.235 19.000 -0.002 0.000 0.810 409 A HN 0.511 nan 8.150 nan 0.000 0.445 410 T N -2.689 111.869 114.554 0.006 0.000 3.081 410 T HA 0.104 4.452 4.350 -0.002 0.000 0.250 410 T C 0.567 175.273 174.700 0.010 0.000 1.100 410 T CA 0.220 62.346 62.100 0.044 0.000 1.038 410 T CB -0.586 68.307 68.868 0.043 0.000 0.962 410 T HN 0.368 nan 8.240 nan 0.000 0.516 411 N N 2.051 120.692 118.700 -0.099 0.000 2.525 411 N HA 0.086 4.824 4.740 -0.002 0.000 0.271 411 N C 1.322 176.475 175.510 -0.596 0.000 1.194 411 N CA -0.298 52.594 53.050 -0.263 0.000 0.964 411 N CB 1.038 39.424 38.487 -0.168 0.000 1.126 411 N HN 0.459 nan 8.380 nan 0.000 0.452 412 E N 1.396 120.935 120.200 -1.101 0.000 2.209 412 E HA -0.271 4.077 4.350 -0.002 0.000 0.196 412 E C 0.303 176.332 176.600 -0.953 0.000 0.993 412 E CA 1.545 56.870 56.400 -1.791 0.000 0.819 412 E CB -0.265 28.400 29.700 -1.725 0.000 0.745 412 E HN 0.712 nan 8.360 nan 0.000 0.477 413 Y N 0.095 120.230 120.300 -0.276 0.000 2.559 413 Y HA 0.440 4.989 4.550 -0.003 0.000 0.279 413 Y C 2.422 178.347 175.900 0.042 0.000 1.117 413 Y CA 0.113 58.175 58.100 -0.064 0.000 1.263 413 Y CB -0.219 38.162 38.460 -0.131 0.000 1.230 413 Y HN 0.134 nan 8.280 nan 0.000 0.528 414 A N 0.931 123.796 122.820 0.075 0.000 2.167 414 A HA -0.116 4.203 4.320 -0.002 0.000 0.214 414 A C 1.770 179.373 177.584 0.032 0.000 1.151 414 A CA 1.197 53.271 52.037 0.061 0.000 0.735 414 A CB -1.147 17.865 19.000 0.020 0.000 0.802 414 A HN 0.668 nan 8.150 nan 0.000 0.467 415 N N -1.205 117.470 118.700 -0.041 0.000 2.205 415 N HA -0.260 4.479 4.740 -0.002 0.000 0.186 415 N C 1.271 176.708 175.510 -0.122 0.000 1.015 415 N CA 1.972 54.962 53.050 -0.101 0.000 0.862 415 N CB -0.782 37.611 38.487 -0.157 0.000 0.986 415 N HN 0.510 nan 8.380 nan 0.000 0.429 416 Y N 0.468 120.765 120.300 -0.005 0.000 2.224 416 Y HA 0.033 4.581 4.550 -0.002 0.000 0.289 416 Y C 2.103 178.022 175.900 0.032 0.000 1.146 416 Y CA 0.923 59.026 58.100 0.006 0.000 1.182 416 Y CB -0.197 38.256 38.460 -0.013 0.000 0.983 416 Y HN 0.103 nan 8.280 nan 0.000 0.524 417 I N -0.759 119.908 120.570 0.163 0.000 2.252 417 I HA -0.284 3.884 4.170 -0.002 0.000 0.245 417 I C 1.889 178.071 176.117 0.108 0.000 1.102 417 I CA 0.848 62.214 61.300 0.109 0.000 1.385 417 I CB -0.329 37.706 38.000 0.058 0.000 1.064 417 I HN 0.178 nan 8.210 nan 0.000 0.414 418 I N 0.572 121.181 120.570 0.064 0.000 2.226 418 I HA -0.269 3.900 4.170 -0.002 0.000 0.245 418 I C 2.544 178.687 176.117 0.043 0.000 1.100 418 I CA 1.620 62.946 61.300 0.044 0.000 1.374 418 I CB -1.388 36.622 38.000 0.017 0.000 1.057 418 I HN 0.387 nan 8.210 nan 0.000 0.413 419 Q N -0.502 119.323 119.800 0.041 0.000 2.096 419 Q HA -0.250 4.088 4.340 -0.002 0.000 0.204 419 Q C 2.328 178.352 176.000 0.039 0.000 0.982 419 Q CA 1.551 57.376 55.803 0.036 0.000 0.850 419 Q CB -0.404 28.350 28.738 0.027 0.000 0.901 419 Q HN 0.592 nan 8.270 nan 0.000 0.422 420 H N 0.737 119.813 119.070 0.011 0.000 2.353 420 H HA -0.097 4.458 4.556 -0.002 0.000 0.300 420 H C 1.911 177.225 175.328 -0.023 0.000 1.090 420 H CA 1.383 57.431 56.048 -0.001 0.000 1.327 420 H CB 0.047 29.820 29.762 0.019 0.000 1.383 420 H HN 0.227 nan 8.280 nan 0.000 0.508 421 I N 0.189 120.765 120.570 0.010 0.000 2.252 421 I HA -0.226 3.942 4.170 -0.002 0.000 0.245 421 I C 2.736 178.799 176.117 -0.090 0.000 1.102 421 I CA 0.729 62.016 61.300 -0.022 0.000 1.385 421 I CB -0.153 37.889 38.000 0.070 0.000 1.064 421 I HN 0.065 nan 8.210 nan 0.000 0.414 422 V N 0.025 119.893 119.914 -0.076 0.000 2.407 422 V HA -0.237 3.881 4.120 -0.002 0.000 0.248 422 V C 2.317 178.260 176.094 -0.252 0.000 1.055 422 V CA 2.065 64.312 62.300 -0.088 0.000 1.049 422 V CB -0.422 31.385 31.823 -0.026 0.000 0.662 422 V HN 0.371 nan 8.190 nan 0.000 0.455 423 S N -0.423 115.038 115.700 -0.399 0.000 2.527 423 S HA 0.026 4.494 4.470 -0.002 0.000 0.222 423 S C 1.002 175.238 174.600 -0.607 0.000 0.985 423 S CA 0.131 57.829 58.200 -0.837 0.000 0.921 423 S CB -0.284 62.622 63.200 -0.490 0.000 0.772 423 S HN 0.567 nan 8.310 nan 0.000 0.529 424 N N 1.964 120.418 118.700 -0.410 0.000 2.439 424 N HA 0.147 4.885 4.740 -0.002 0.000 0.249 424 N C -0.159 175.266 175.510 -0.141 0.000 1.003 424 N CA -0.217 52.659 53.050 -0.290 0.000 0.942 424 N CB 0.949 39.196 38.487 -0.399 0.000 1.115 424 N HN -0.118 nan 8.380 nan 0.000 0.505 425 D N 1.577 121.932 120.400 -0.075 0.000 2.182 425 D HA -0.142 4.496 4.640 -0.002 0.000 0.201 425 D C 0.396 176.695 176.300 -0.002 0.000 0.986 425 D CA 1.163 55.154 54.000 -0.015 0.000 0.847 425 D CB 0.261 41.071 40.800 0.017 0.000 0.942 425 D HN 0.595 nan 8.370 nan 0.000 0.467 426 D N -0.233 120.167 120.400 0.001 0.000 2.371 426 D HA -0.020 4.619 4.640 -0.002 0.000 0.221 426 D C 1.207 177.545 176.300 0.063 0.000 0.986 426 D CA 0.276 54.295 54.000 0.031 0.000 0.899 426 D CB 0.272 41.096 40.800 0.040 0.000 0.902 426 D HN 0.293 nan 8.370 nan 0.000 0.530 427 L N -0.054 121.202 121.223 0.054 0.000 3.066 427 L HA 0.324 4.663 4.340 -0.002 0.000 0.265 427 L C 1.901 178.823 176.870 0.087 0.000 1.232 427 L CA -0.260 54.668 54.840 0.147 0.000 1.031 427 L CB 0.483 42.626 42.059 0.139 0.000 1.379 427 L HN -0.156 nan 8.230 nan 0.000 0.563 428 A N 0.344 123.171 122.820 0.012 0.000 1.927 428 A HA -0.231 4.087 4.320 -0.002 0.000 0.220 428 A C 2.300 179.838 177.584 -0.077 0.000 1.185 428 A CA 2.320 54.343 52.037 -0.022 0.000 0.639 428 A CB -0.590 18.399 19.000 -0.018 0.000 0.820 428 A HN 0.238 nan 8.150 nan 0.000 0.451 429 V N -1.352 118.454 119.914 -0.180 0.000 2.490 429 V HA -0.249 3.870 4.120 -0.002 0.000 0.250 429 V C 2.239 178.091 176.094 -0.403 0.000 1.061 429 V CA 2.225 64.322 62.300 -0.339 0.000 1.064 429 V CB -0.697 30.832 31.823 -0.490 0.000 0.670 429 V HN 0.682 nan 8.190 nan 0.000 0.461 430 Y N 0.471 120.768 120.300 -0.006 0.000 2.365 430 Y HA 0.017 4.566 4.550 -0.002 0.000 0.293 430 Y C 2.553 178.445 175.900 -0.013 0.000 1.119 430 Y CA 1.392 59.488 58.100 -0.005 0.000 1.203 430 Y CB -0.598 37.864 38.460 0.003 0.000 1.026 430 Y HN 0.251 nan 8.280 nan 0.000 0.549 431 R N 1.252 121.802 120.500 0.084 0.000 2.083 431 R HA -0.190 4.148 4.340 -0.002 0.000 0.237 431 R C 1.613 177.916 176.300 0.004 0.000 1.137 431 R CA 2.221 58.339 56.100 0.030 0.000 0.951 431 R CB -0.322 29.979 30.300 0.002 0.000 0.851 431 R HN 0.378 nan 8.270 nan 0.000 0.434 432 E N 0.093 120.281 120.200 -0.021 0.000 2.150 432 E HA -0.191 4.157 4.350 -0.002 0.000 0.193 432 E C 2.240 178.825 176.600 -0.026 0.000 0.985 432 E CA 1.047 57.428 56.400 -0.032 0.000 0.814 432 E CB -0.266 29.407 29.700 -0.045 0.000 0.752 432 E HN 0.460 nan 8.360 nan 0.000 0.466 433 C N 0.966 120.256 119.300 -0.017 0.000 2.432 433 C HA -0.142 4.317 4.460 -0.002 0.000 0.277 433 C C 2.572 177.571 174.990 0.014 0.000 1.249 433 C CA 0.611 59.632 59.018 0.005 0.000 1.725 433 C CB -0.899 26.866 27.740 0.042 0.000 2.028 433 C HN 0.354 nan 8.230 nan 0.000 0.477 434 I N 0.594 121.181 120.570 0.028 0.000 2.179 434 I HA -0.193 3.975 4.170 -0.002 0.000 0.242 434 I C 2.417 178.526 176.117 -0.013 0.000 1.088 434 I CA 1.836 63.146 61.300 0.016 0.000 1.357 434 I CB -0.377 37.638 38.000 0.025 0.000 1.051 434 I HN 0.366 nan 8.210 nan 0.000 0.409 435 I N 0.397 120.950 120.570 -0.027 0.000 2.179 435 I HA -0.285 3.883 4.170 -0.002 0.000 0.242 435 I C 2.465 178.547 176.117 -0.059 0.000 1.088 435 I CA 1.594 62.859 61.300 -0.058 0.000 1.357 435 I CB -0.382 37.573 38.000 -0.074 0.000 1.051 435 I HN 0.248 nan 8.210 nan 0.000 0.409 436 E N 0.781 120.955 120.200 -0.044 0.000 2.047 436 E HA -0.200 4.148 4.350 -0.002 0.000 0.191 436 E C 1.994 178.576 176.600 -0.030 0.000 0.987 436 E CA 1.132 57.509 56.400 -0.040 0.000 0.799 436 E CB 0.055 29.736 29.700 -0.031 0.000 0.752 436 E HN 0.443 nan 8.360 nan 0.000 0.449 437 K N -0.740 119.648 120.400 -0.020 0.000 2.379 437 K HA 0.077 4.396 4.320 -0.002 0.000 0.194 437 K C 1.730 178.322 176.600 -0.014 0.000 1.031 437 K CA 0.258 56.538 56.287 -0.013 0.000 1.037 437 K CB 0.489 32.987 32.500 -0.002 0.000 0.824 437 K HN 0.130 nan 8.250 nan 0.000 0.516 438 C N -0.432 118.857 119.300 -0.019 0.000 2.544 438 C HA 0.215 4.673 4.460 -0.002 0.000 0.475 438 C C 1.756 176.728 174.990 -0.030 0.000 1.360 438 C CA -0.280 58.727 59.018 -0.019 0.000 2.555 438 C CB -0.296 27.438 27.740 -0.011 0.000 3.012 438 C HN 0.183 nan 8.230 nan 0.000 0.552 439 L N 1.191 122.387 121.223 -0.045 0.000 2.102 439 L HA 0.253 4.592 4.340 -0.002 0.000 0.202 439 L C 1.363 178.187 176.870 -0.077 0.000 1.076 439 L CA 1.232 56.034 54.840 -0.064 0.000 0.761 439 L CB -1.327 40.678 42.059 -0.090 0.000 0.921 439 L HN 0.333 nan 8.230 nan 0.000 0.444 440 M N 0.387 119.938 119.600 -0.082 0.000 2.251 440 M HA -0.052 4.426 4.480 -0.002 0.000 0.343 440 M C 0.950 177.216 176.300 -0.056 0.000 1.245 440 M CA 0.837 56.087 55.300 -0.083 0.000 1.061 440 M CB -0.071 32.485 32.600 -0.074 0.000 1.723 440 M HN 0.289 nan 8.290 nan 0.000 0.449 441 R N 1.163 121.630 120.500 -0.054 0.000 3.653 441 R HA -0.226 4.113 4.340 -0.002 0.000 0.485 441 R C 0.001 176.283 176.300 -0.031 0.000 0.840 441 R CA 1.622 57.702 56.100 -0.034 0.000 1.409 441 R CB -1.527 28.759 30.300 -0.023 0.000 2.089 441 R HN 0.778 nan 8.270 nan 0.000 0.482 442 N N -0.132 118.545 118.700 -0.039 0.000 2.197 442 N HA 0.254 4.992 4.740 -0.002 0.000 0.228 442 N C 0.926 176.413 175.510 -0.038 0.000 1.212 442 N CA -0.270 52.760 53.050 -0.033 0.000 0.883 442 N CB 0.509 38.979 38.487 -0.028 0.000 1.107 442 N HN 0.037 nan 8.380 nan 0.000 0.519 443 L N 0.123 121.318 121.223 -0.047 0.000 2.046 443 L HA -0.128 4.211 4.340 -0.002 0.000 0.208 443 L C 2.129 178.982 176.870 -0.028 0.000 1.077 443 L CA 0.985 55.802 54.840 -0.038 0.000 0.747 443 L CB -0.323 41.709 42.059 -0.045 0.000 0.896 443 L HN 0.296 nan 8.230 nan 0.000 0.432 444 L N 0.153 121.351 121.223 -0.042 0.000 1.989 444 L HA -0.217 4.121 4.340 -0.002 0.000 0.211 444 L C 2.803 179.628 176.870 -0.074 0.000 1.071 444 L CA 2.386 57.190 54.840 -0.060 0.000 0.749 444 L CB -0.687 41.336 42.059 -0.060 0.000 0.890 444 L HN 0.372 nan 8.230 nan 0.000 0.431 445 S N -0.953 114.712 115.700 -0.058 0.000 2.368 445 S HA -0.153 4.315 4.470 -0.002 0.000 0.224 445 S C 2.093 176.666 174.600 -0.046 0.000 1.029 445 S CA 1.373 59.539 58.200 -0.057 0.000 0.988 445 S CB -1.092 62.087 63.200 -0.034 0.000 0.838 445 S HN 0.494 nan 8.310 nan 0.000 0.462 446 L N 1.525 122.729 121.223 -0.032 0.000 2.131 446 L HA -0.051 4.287 4.340 -0.002 0.000 0.210 446 L C 2.752 179.610 176.870 -0.020 0.000 1.092 446 L CA 1.198 56.027 54.840 -0.019 0.000 0.759 446 L CB -0.742 41.307 42.059 -0.016 0.000 0.903 446 L HN 0.329 nan 8.230 nan 0.000 0.435 447 S N -0.664 115.020 115.700 -0.027 0.000 2.442 447 S HA -0.175 4.293 4.470 -0.002 0.000 0.236 447 S C 1.657 176.247 174.600 -0.017 0.000 1.007 447 S CA 1.021 59.210 58.200 -0.018 0.000 0.965 447 S CB -0.127 63.056 63.200 -0.029 0.000 0.773 447 S HN 0.509 nan 8.310 nan 0.000 0.504 448 Q N 0.368 120.112 119.800 -0.093 0.000 2.280 448 Q HA 0.171 4.510 4.340 -0.002 0.000 0.201 448 Q C -0.224 175.907 176.000 0.220 0.000 0.890 448 Q CA 0.209 55.914 55.803 -0.165 0.000 0.947 448 Q CB 0.406 28.813 28.738 -0.550 0.000 1.081 448 Q HN 0.525 nan 8.270 nan 0.000 0.502 449 E N 0.838 121.101 120.200 0.103 0.000 2.231 449 E HA 0.089 4.438 4.350 -0.002 0.000 0.277 449 E C 0.157 176.558 176.600 -0.331 0.000 0.999 449 E CA -0.292 56.117 56.400 0.015 0.000 0.827 449 E CB 1.530 31.223 29.700 -0.013 0.000 1.101 449 E HN 0.016 nan 8.360 nan 0.000 0.393 450 K N 2.248 122.185 120.400 -0.771 0.000 2.044 450 K HA -0.182 4.136 4.320 -0.002 0.000 0.210 450 K C 1.236 177.253 176.600 -0.972 0.000 1.049 450 K CA 1.741 57.066 56.287 -1.603 0.000 0.927 450 K CB 0.005 31.577 32.500 -1.547 0.000 0.713 450 K HN 0.387 nan 8.250 nan 0.000 0.443 451 F N 0.082 119.871 119.950 -0.269 0.000 2.220 451 F HA 0.181 4.707 4.527 -0.002 0.000 0.290 451 F C 2.442 178.186 175.800 -0.094 0.000 1.080 451 F CA 0.649 58.558 58.000 -0.151 0.000 1.318 451 F CB -0.808 38.088 39.000 -0.172 0.000 1.063 451 F HN 0.049 nan 8.300 nan 0.000 0.498 452 A N 0.378 123.230 122.820 0.053 0.000 2.070 452 A HA -0.148 4.170 4.320 -0.002 0.000 0.220 452 A C 2.306 179.877 177.584 -0.021 0.000 1.159 452 A CA 1.677 53.725 52.037 0.018 0.000 0.656 452 A CB -1.203 17.805 19.000 0.014 0.000 0.800 452 A HN 0.412 nan 8.150 nan 0.000 0.453 453 S N -0.299 115.343 115.700 -0.096 0.000 2.400 453 S HA -0.260 4.208 4.470 -0.002 0.000 0.232 453 S C 1.765 176.265 174.600 -0.166 0.000 1.025 453 S CA 1.418 59.539 58.200 -0.131 0.000 0.993 453 S CB -0.943 62.157 63.200 -0.167 0.000 0.808 453 S HN 0.740 nan 8.310 nan 0.000 0.478 454 H N 0.727 119.745 119.070 -0.087 0.000 2.389 454 H HA 0.104 4.658 4.556 -0.002 0.000 0.299 454 H C 2.354 177.659 175.328 -0.039 0.000 1.081 454 H CA 1.479 57.478 56.048 -0.082 0.000 1.345 454 H CB -0.306 29.362 29.762 -0.157 0.000 1.393 454 H HN 0.340 nan 8.280 nan 0.000 0.520 455 V N 0.773 120.728 119.914 0.069 0.000 2.427 455 V HA -0.177 3.942 4.120 -0.002 0.000 0.248 455 V C 2.752 178.873 176.094 0.046 0.000 1.051 455 V CA 1.018 63.343 62.300 0.040 0.000 1.048 455 V CB -0.510 31.322 31.823 0.014 0.000 0.666 455 V HN 0.164 nan 8.190 nan 0.000 0.456 456 V N 0.053 119.994 119.914 0.045 0.000 2.343 456 V HA -0.262 3.857 4.120 -0.002 0.000 0.247 456 V C 2.405 178.612 176.094 0.188 0.000 1.051 456 V CA 2.030 64.378 62.300 0.080 0.000 1.036 456 V CB -0.709 31.170 31.823 0.093 0.000 0.654 456 V HN 0.617 nan 8.190 nan 0.000 0.451 457 E N -0.059 120.230 120.200 0.149 0.000 2.058 457 E HA -0.226 4.122 4.350 -0.002 0.000 0.194 457 E C 2.322 179.034 176.600 0.186 0.000 0.997 457 E CA 1.094 57.595 56.400 0.169 0.000 0.801 457 E CB -0.188 29.565 29.700 0.089 0.000 0.746 457 E HN 0.409 nan 8.360 nan 0.000 0.450 458 K N 0.511 121.008 120.400 0.163 0.000 2.103 458 K HA -0.109 4.210 4.320 -0.002 0.000 0.207 458 K C 2.049 178.781 176.600 0.221 0.000 1.048 458 K CA 1.160 57.581 56.287 0.223 0.000 0.930 458 K CB -0.426 32.170 32.500 0.161 0.000 0.716 458 K HN 0.121 nan 8.250 nan 0.000 0.444 459 A N 0.215 123.100 122.820 0.108 0.000 1.898 459 A HA -0.082 4.237 4.320 -0.002 0.000 0.216 459 A C 2.150 179.709 177.584 -0.041 0.000 1.181 459 A CA 1.013 53.052 52.037 0.004 0.000 0.620 459 A CB -0.679 18.256 19.000 -0.107 0.000 0.819 459 A HN 0.202 nan 8.150 nan 0.000 0.442 460 F N -0.108 119.837 119.950 -0.008 0.000 2.171 460 F HA -0.102 4.423 4.527 -0.003 0.000 0.300 460 F C 2.076 177.859 175.800 -0.027 0.000 1.090 460 F CA 1.303 59.280 58.000 -0.038 0.000 1.293 460 F CB -0.193 38.772 39.000 -0.057 0.000 1.013 460 F HN 0.102 nan 8.300 nan 0.000 0.486 461 L N -1.402 119.904 121.223 0.139 0.000 2.217 461 L HA -0.184 4.155 4.340 -0.002 0.000 0.211 461 L C 1.670 178.377 176.870 -0.271 0.000 1.107 461 L CA 1.109 55.896 54.840 -0.088 0.000 0.783 461 L CB -0.384 41.554 42.059 -0.202 0.000 0.919 461 L HN 0.273 nan 8.230 nan 0.000 0.442 462 H N -1.485 117.622 119.070 0.062 0.000 3.058 462 H HA 0.352 4.906 4.556 -0.002 0.000 0.266 462 H C 0.762 176.099 175.328 0.014 0.000 1.135 462 H CA 0.113 56.181 56.048 0.034 0.000 1.174 462 H CB 0.441 30.213 29.762 0.016 0.000 1.581 462 H HN 0.177 nan 8.280 nan 0.000 0.553 463 A N 3.221 126.089 122.820 0.079 0.000 2.498 463 A HA 0.256 4.574 4.320 -0.002 0.000 0.239 463 A C -2.022 175.579 177.584 0.029 0.000 1.068 463 A CA -0.835 51.211 52.037 0.014 0.000 0.766 463 A CB -0.034 18.922 19.000 -0.075 0.000 1.003 463 A HN 0.003 nan 8.150 nan 0.000 0.497 464 P HA 0.135 nan 4.420 nan 0.000 0.272 464 P C 0.956 178.248 177.300 -0.013 0.000 1.223 464 P CA -0.371 62.736 63.100 0.012 0.000 0.784 464 P CB 0.401 32.106 31.700 0.008 0.000 0.923 465 L N 0.784 121.975 121.223 -0.054 0.000 2.081 465 L HA -0.233 4.105 4.340 -0.002 0.000 0.212 465 L C 2.337 179.161 176.870 -0.076 0.000 1.080 465 L CA 1.839 56.588 54.840 -0.150 0.000 0.754 465 L CB -0.665 41.029 42.059 -0.607 0.000 0.893 465 L HN 0.556 nan 8.230 nan 0.000 0.433 466 E N 0.713 120.901 120.200 -0.020 0.000 2.077 466 E HA -0.214 4.135 4.350 -0.002 0.000 0.193 466 E C 2.368 178.978 176.600 0.017 0.000 0.989 466 E CA 1.030 57.461 56.400 0.051 0.000 0.800 466 E CB 0.011 29.744 29.700 0.055 0.000 0.746 466 E HN 0.472 nan 8.360 nan 0.000 0.452 467 L N 0.428 121.639 121.223 -0.021 0.000 2.109 467 L HA -0.125 4.214 4.340 -0.002 0.000 0.207 467 L C 2.614 179.417 176.870 -0.111 0.000 1.086 467 L CA 0.236 55.039 54.840 -0.061 0.000 0.760 467 L CB -0.346 41.670 42.059 -0.072 0.000 0.910 467 L HN 0.271 nan 8.230 nan 0.000 0.437 468 L N 0.564 121.726 121.223 -0.102 0.000 2.043 468 L HA -0.207 4.131 4.340 -0.002 0.000 0.212 468 L C 2.633 179.352 176.870 -0.251 0.000 1.075 468 L CA 2.112 56.851 54.840 -0.168 0.000 0.752 468 L CB -0.692 41.330 42.059 -0.062 0.000 0.891 468 L HN 0.161 nan 8.230 nan 0.000 0.432 469 A N -0.958 121.827 122.820 -0.059 0.000 1.933 469 A HA -0.225 4.094 4.320 -0.002 0.000 0.218 469 A C 2.164 179.746 177.584 -0.005 0.000 1.175 469 A CA 1.811 53.905 52.037 0.095 0.000 0.628 469 A CB -0.618 18.603 19.000 0.368 0.000 0.814 469 A HN 0.639 nan 8.150 nan 0.000 0.444 470 E N -0.645 119.534 120.200 -0.035 0.000 2.106 470 E HA -0.159 4.190 4.350 -0.002 0.000 0.192 470 E C 2.073 178.600 176.600 -0.123 0.000 0.984 470 E CA 1.365 57.734 56.400 -0.051 0.000 0.806 470 E CB -0.268 29.402 29.700 -0.050 0.000 0.750 470 E HN 0.687 nan 8.360 nan 0.000 0.458 471 M N -0.088 119.379 119.600 -0.222 0.000 2.117 471 M HA -0.156 4.323 4.480 -0.002 0.000 0.262 471 M C 2.361 178.530 176.300 -0.217 0.000 1.065 471 M CA 1.172 56.285 55.300 -0.313 0.000 1.114 471 M CB -0.174 32.028 32.600 -0.663 0.000 1.361 471 M HN 0.137 nan 8.290 nan 0.000 0.408 472 M N 0.318 119.741 119.600 -0.295 0.000 2.067 472 M HA -0.193 4.285 4.480 -0.002 0.000 0.260 472 M C 1.589 177.769 176.300 -0.199 0.000 1.069 472 M CA 1.795 56.836 55.300 -0.431 0.000 1.117 472 M CB -1.332 30.608 32.600 -1.101 0.000 1.334 472 M HN 0.185 nan 8.290 nan 0.000 0.407 473 D N 0.222 120.610 120.400 -0.020 0.000 2.158 473 D HA -0.201 4.438 4.640 -0.002 0.000 0.197 473 D C 1.880 178.208 176.300 0.047 0.000 0.995 473 D CA 1.311 55.383 54.000 0.120 0.000 0.846 473 D CB -0.330 40.538 40.800 0.112 0.000 0.941 473 D HN 0.532 nan 8.370 nan 0.000 0.456 474 E N 0.002 120.181 120.200 -0.035 0.000 2.077 474 E HA -0.156 4.192 4.350 -0.002 0.000 0.193 474 E C 1.947 178.513 176.600 -0.057 0.000 0.989 474 E CA 0.700 57.078 56.400 -0.037 0.000 0.800 474 E CB 0.110 29.771 29.700 -0.066 0.000 0.746 474 E HN 0.076 nan 8.360 nan 0.000 0.452 475 I N 0.432 120.913 120.570 -0.149 0.000 2.202 475 I HA -0.194 3.974 4.170 -0.002 0.000 0.242 475 I C 2.070 178.077 176.117 -0.183 0.000 1.091 475 I CA 1.200 62.360 61.300 -0.234 0.000 1.368 475 I CB -1.263 36.483 38.000 -0.423 0.000 1.058 475 I HN 0.161 nan 8.210 nan 0.000 0.410 476 F N 0.735 120.690 119.950 0.008 0.000 2.325 476 F HA -0.108 4.418 4.527 -0.002 0.000 0.299 476 F C 1.688 177.516 175.800 0.046 0.000 1.090 476 F CA 0.921 58.940 58.000 0.032 0.000 1.392 476 F CB -0.506 38.527 39.000 0.055 0.000 1.053 476 F HN 0.084 nan 8.300 nan 0.000 0.521 477 D N -0.436 120.088 120.400 0.206 0.000 2.559 477 D HA 0.171 4.810 4.640 -0.002 0.000 0.234 477 D C 0.700 177.070 176.300 0.117 0.000 1.226 477 D CA 0.008 54.099 54.000 0.151 0.000 0.830 477 D CB -0.266 40.613 40.800 0.131 0.000 1.028 477 D HN 0.065 nan 8.370 nan 0.000 0.492 478 G N 1.224 110.080 108.800 0.093 0.000 2.508 478 G HA2 0.085 4.044 3.960 -0.002 0.000 0.301 478 G HA3 0.085 4.044 3.960 -0.002 0.000 0.301 478 G C -0.460 174.498 174.900 0.096 0.000 0.965 478 G CA -0.351 44.791 45.100 0.069 0.000 1.339 478 G HN 0.282 nan 8.290 nan 0.000 0.455 479 Y N 4.520 124.819 120.300 -0.002 0.000 2.436 479 Y HA 0.313 4.861 4.550 -0.002 0.000 0.336 479 Y C 0.092 175.975 175.900 -0.027 0.000 1.049 479 Y CA -1.025 57.067 58.100 -0.013 0.000 1.294 479 Y CB 0.559 39.008 38.460 -0.018 0.000 1.179 479 Y HN 0.282 nan 8.280 nan 0.000 0.520 480 I N 10.358 130.579 120.570 -0.582 0.000 2.287 480 I HA 0.163 4.332 4.170 -0.002 0.000 0.290 480 I C -1.650 173.946 176.117 -0.868 0.000 1.069 480 I CA -2.659 58.330 61.300 -0.519 0.000 1.237 480 I CB 0.642 38.472 38.000 -0.283 0.000 1.418 480 I HN 0.629 nan 8.210 nan 0.000 0.481 481 P HA -0.148 nan 4.420 nan 0.000 0.215 481 P C 0.131 176.960 177.300 -0.784 0.000 1.163 481 P CA 1.785 64.481 63.100 -0.673 0.000 0.894 481 P CB 0.153 31.648 31.700 -0.343 0.000 0.791 482 H N -2.082 116.896 119.070 -0.154 0.000 2.716 482 H HA 0.228 4.782 4.556 -0.003 0.000 0.260 482 H C -2.282 172.987 175.328 -0.098 0.000 1.280 482 H CA -2.152 53.838 56.048 -0.097 0.000 1.506 482 H CB 0.327 30.059 29.762 -0.050 0.000 1.514 482 H HN 0.169 nan 8.280 nan 0.000 0.502 483 P HA 0.057 nan 4.420 nan 0.000 0.263 483 P C -0.085 177.207 177.300 -0.013 0.000 1.247 483 P CA 0.085 63.154 63.100 -0.051 0.000 0.876 483 P CB 0.964 32.621 31.700 -0.072 0.000 0.928 484 D N 0.881 121.276 120.400 -0.008 0.000 2.423 484 D HA -0.011 4.627 4.640 -0.002 0.000 0.208 484 D C 1.368 177.659 176.300 -0.014 0.000 1.068 484 D CA 0.892 54.889 54.000 -0.006 0.000 0.860 484 D CB 0.358 41.157 40.800 -0.001 0.000 0.992 484 D HN 0.279 nan 8.370 nan 0.000 0.504 485 T N -1.016 113.528 114.554 -0.016 0.000 3.091 485 T HA 0.518 4.867 4.350 -0.002 0.000 0.277 485 T C 0.203 174.894 174.700 -0.014 0.000 0.996 485 T CA 0.295 62.388 62.100 -0.012 0.000 0.897 485 T CB 0.097 68.967 68.868 0.004 0.000 1.109 485 T HN 0.198 nan 8.240 nan 0.000 0.534 486 G N 1.151 109.938 108.800 -0.021 0.000 2.352 486 G HA2 0.188 4.147 3.960 -0.002 0.000 0.305 486 G HA3 0.188 4.147 3.960 -0.002 0.000 0.305 486 G C 0.155 175.043 174.900 -0.019 0.000 1.537 486 G CA -0.034 45.057 45.100 -0.014 0.000 0.959 486 G HN 0.196 nan 8.290 nan 0.000 0.668 487 K N -0.829 119.567 120.400 -0.008 0.000 2.155 487 K HA 0.109 4.428 4.320 -0.002 0.000 0.203 487 K C 0.444 177.029 176.600 -0.025 0.000 1.052 487 K CA 1.818 58.096 56.287 -0.014 0.000 0.948 487 K CB -0.044 32.461 32.500 0.009 0.000 0.728 487 K HN 0.659 nan 8.250 nan 0.000 0.448 488 D N -2.163 118.235 120.400 -0.003 0.000 2.643 488 D HA 0.311 4.950 4.640 -0.002 0.000 0.283 488 D C 0.399 176.697 176.300 -0.004 0.000 1.242 488 D CA -0.282 53.715 54.000 -0.004 0.000 0.863 488 D CB 0.845 41.668 40.800 0.038 0.000 1.382 488 D HN -0.073 nan 8.370 nan 0.000 0.444 489 A N -0.140 122.672 122.820 -0.012 0.000 1.883 489 A HA -0.126 4.192 4.320 -0.002 0.000 0.217 489 A C 1.997 179.559 177.584 -0.037 0.000 1.186 489 A CA 1.781 53.796 52.037 -0.036 0.000 0.624 489 A CB -0.907 18.062 19.000 -0.051 0.000 0.822 489 A HN 0.493 nan 8.150 nan 0.000 0.444 490 L N 0.318 121.529 121.223 -0.020 0.000 2.013 490 L HA -0.218 4.120 4.340 -0.002 0.000 0.212 490 L C 2.060 178.938 176.870 0.013 0.000 1.073 490 L CA 2.715 57.544 54.840 -0.017 0.000 0.753 490 L CB -0.794 41.298 42.059 0.055 0.000 0.890 490 L HN 0.556 nan 8.230 nan 0.000 0.432 491 D N -1.003 119.437 120.400 0.067 0.000 2.097 491 D HA -0.187 4.451 4.640 -0.002 0.000 0.195 491 D C 2.233 178.639 176.300 0.177 0.000 0.989 491 D CA 1.470 55.562 54.000 0.153 0.000 0.827 491 D CB -0.079 40.794 40.800 0.123 0.000 0.966 491 D HN 0.430 nan 8.370 nan 0.000 0.456 492 I N -0.211 120.402 120.570 0.073 0.000 2.163 492 I HA -0.299 3.870 4.170 -0.002 0.000 0.243 492 I C 2.489 178.629 176.117 0.039 0.000 1.085 492 I CA 1.039 62.369 61.300 0.050 0.000 1.347 492 I CB -0.267 37.722 38.000 -0.019 0.000 1.044 492 I HN 0.101 nan 8.210 nan 0.000 0.408 493 M N -0.508 119.076 119.600 -0.027 0.000 2.132 493 M HA -0.204 4.274 4.480 -0.002 0.000 0.263 493 M C 2.428 178.660 176.300 -0.114 0.000 1.065 493 M CA 1.806 57.066 55.300 -0.065 0.000 1.122 493 M CB -0.329 32.209 32.600 -0.103 0.000 1.365 493 M HN 0.188 nan 8.290 nan 0.000 0.411 494 M N -0.937 118.545 119.600 -0.197 0.000 2.202 494 M HA -0.179 4.299 4.480 -0.002 0.000 0.262 494 M C 0.799 176.696 176.300 -0.673 0.000 1.063 494 M CA 1.675 56.690 55.300 -0.474 0.000 1.097 494 M CB -0.216 31.990 32.600 -0.658 0.000 1.382 494 M HN 0.192 nan 8.290 nan 0.000 0.413 495 F N -2.283 117.567 119.950 -0.167 0.000 2.654 495 F HA 0.199 4.724 4.527 -0.003 0.000 0.303 495 F C 0.869 176.515 175.800 -0.256 0.000 1.099 495 F CA -0.337 57.494 58.000 -0.283 0.000 1.270 495 F CB -0.185 38.665 39.000 -0.250 0.000 1.024 495 F HN 0.074 nan 8.300 nan 0.000 0.548 496 H N 1.682 120.655 119.070 -0.162 0.000 2.472 496 H HA 0.106 4.660 4.556 -0.003 0.000 0.335 496 H C 1.106 176.277 175.328 -0.260 0.000 1.136 496 H CA -0.129 55.810 56.048 -0.182 0.000 1.264 496 H CB 1.466 31.155 29.762 -0.121 0.000 1.486 496 H HN 0.357 nan 8.280 nan 0.000 0.517 497 Q N 2.630 121.917 119.800 -0.856 0.000 2.226 497 Q HA -0.118 4.221 4.340 -0.002 0.000 0.204 497 Q C 0.363 176.127 176.000 -0.394 0.000 0.975 497 Q CA 1.702 57.086 55.803 -0.699 0.000 0.866 497 Q CB 0.039 28.196 28.738 -0.969 0.000 0.915 497 Q HN 0.449 nan 8.270 nan 0.000 0.440 498 F N 0.186 120.196 119.950 0.100 0.000 2.553 498 F HA 0.393 4.918 4.527 -0.003 0.000 0.282 498 F C 2.370 178.309 175.800 0.232 0.000 1.089 498 F CA 0.099 58.243 58.000 0.240 0.000 1.411 498 F CB -0.748 38.337 39.000 0.143 0.000 1.125 498 F HN 0.138 nan 8.300 nan 0.000 0.610 499 G N 1.166 110.219 108.800 0.422 0.000 2.450 499 G HA2 -0.351 3.608 3.960 -0.002 0.000 0.220 499 G HA3 -0.351 3.608 3.960 -0.002 0.000 0.220 499 G C 1.352 176.252 174.900 -0.000 0.000 1.130 499 G CA 1.286 46.461 45.100 0.125 0.000 0.760 499 G HN 0.527 nan 8.290 nan 0.000 0.557 500 N N -0.646 117.998 118.700 -0.093 0.000 2.272 500 N HA -0.196 4.542 4.740 -0.002 0.000 0.185 500 N C 1.752 177.085 175.510 -0.297 0.000 1.014 500 N CA 1.431 54.311 53.050 -0.282 0.000 0.870 500 N CB -0.571 37.654 38.487 -0.437 0.000 0.975 500 N HN 0.419 nan 8.380 nan 0.000 0.433 501 Y N 0.160 120.419 120.300 -0.068 0.000 2.314 501 Y HA 0.030 4.579 4.550 -0.002 0.000 0.293 501 Y C 2.390 178.228 175.900 -0.103 0.000 1.129 501 Y CA 0.630 58.686 58.100 -0.074 0.000 1.201 501 Y CB -0.284 38.135 38.460 -0.068 0.000 0.999 501 Y HN -0.012 nan 8.280 nan 0.000 0.541 502 V N -1.121 118.810 119.914 0.028 0.000 2.427 502 V HA -0.238 3.881 4.120 -0.002 0.000 0.248 502 V C 2.137 178.097 176.094 -0.223 0.000 1.051 502 V CA 1.540 63.791 62.300 -0.083 0.000 1.048 502 V CB -0.775 31.014 31.823 -0.057 0.000 0.666 502 V HN 0.233 nan 8.190 nan 0.000 0.456 503 V N -0.520 119.275 119.914 -0.198 0.000 2.427 503 V HA -0.270 3.849 4.120 -0.002 0.000 0.248 503 V C 2.411 178.396 176.094 -0.181 0.000 1.051 503 V CA 1.742 63.904 62.300 -0.229 0.000 1.048 503 V CB -0.711 30.991 31.823 -0.201 0.000 0.666 503 V HN 0.560 nan 8.190 nan 0.000 0.456 504 Q N -1.099 118.617 119.800 -0.140 0.000 2.124 504 Q HA -0.247 4.092 4.340 -0.002 0.000 0.202 504 Q C 2.466 178.425 176.000 -0.069 0.000 0.977 504 Q CA 1.974 57.724 55.803 -0.089 0.000 0.850 504 Q CB -0.499 28.201 28.738 -0.064 0.000 0.901 504 Q HN 0.739 nan 8.270 nan 0.000 0.429 505 C N 0.535 119.783 119.300 -0.087 0.000 2.436 505 C HA -0.142 4.316 4.460 -0.002 0.000 0.277 505 C C 2.569 177.465 174.990 -0.156 0.000 1.241 505 C CA 0.850 59.814 59.018 -0.089 0.000 1.721 505 C CB -0.763 26.928 27.740 -0.081 0.000 2.043 505 C HN 0.534 nan 8.230 nan 0.000 0.472 506 M N 0.114 119.515 119.600 -0.331 0.000 2.106 506 M HA -0.165 4.313 4.480 -0.002 0.000 0.259 506 M C 2.034 178.289 176.300 -0.075 0.000 1.068 506 M CA 1.730 56.819 55.300 -0.353 0.000 1.100 506 M CB -0.605 31.674 32.600 -0.535 0.000 1.351 506 M HN 0.448 nan 8.290 nan 0.000 0.404 507 L N -0.101 121.092 121.223 -0.049 0.000 2.027 507 L HA -0.105 4.234 4.340 -0.002 0.000 0.206 507 L C 2.298 179.200 176.870 0.054 0.000 1.074 507 L CA 1.994 56.855 54.840 0.034 0.000 0.745 507 L CB -0.971 41.096 42.059 0.012 0.000 0.898 507 L HN 0.180 nan 8.230 nan 0.000 0.433 508 T N -0.089 114.478 114.554 0.023 0.000 2.788 508 T HA -0.126 4.222 4.350 -0.002 0.000 0.268 508 T C 2.004 176.731 174.700 0.045 0.000 1.044 508 T CA 1.840 63.958 62.100 0.030 0.000 1.139 508 T CB -0.299 68.579 68.868 0.017 0.000 0.867 508 T HN 0.298 nan 8.240 nan 0.000 0.454 509 I N 0.603 121.210 120.570 0.063 0.000 2.179 509 I HA -0.217 3.952 4.170 -0.002 0.000 0.242 509 I C 2.598 178.812 176.117 0.161 0.000 1.088 509 I CA 0.953 62.320 61.300 0.111 0.000 1.357 509 I CB -0.325 37.781 38.000 0.177 0.000 1.051 509 I HN 0.338 nan 8.210 nan 0.000 0.409 510 C N -0.207 119.242 119.300 0.250 0.000 2.453 510 C HA -0.160 4.298 4.460 -0.002 0.000 0.277 510 C C 3.090 178.168 174.990 0.146 0.000 1.262 510 C CA 0.418 59.638 59.018 0.338 0.000 1.718 510 C CB -1.026 26.948 27.740 0.390 0.000 2.031 510 C HN 0.622 nan 8.230 nan 0.000 0.480 511 C N 0.600 119.959 119.300 0.099 0.000 2.425 511 C HA -0.119 4.340 4.460 -0.002 0.000 0.277 511 C C 2.303 177.295 174.990 0.004 0.000 1.280 511 C CA 1.249 60.297 59.018 0.050 0.000 1.744 511 C CB -1.344 26.424 27.740 0.047 0.000 1.989 511 C HN 0.590 nan 8.230 nan 0.000 0.491 512 D N 0.826 121.219 120.400 -0.011 0.000 2.117 512 D HA -0.058 4.581 4.640 -0.002 0.000 0.197 512 D C 2.287 178.516 176.300 -0.120 0.000 0.987 512 D CA 1.624 55.594 54.000 -0.051 0.000 0.829 512 D CB -0.472 40.301 40.800 -0.045 0.000 0.961 512 D HN 0.490 nan 8.370 nan 0.000 0.460 513 A N 0.424 123.115 122.820 -0.215 0.000 1.858 513 A HA -0.137 4.181 4.320 -0.002 0.000 0.216 513 A C 2.462 179.916 177.584 -0.217 0.000 1.190 513 A CA 1.360 53.146 52.037 -0.419 0.000 0.617 513 A CB -0.819 17.552 19.000 -1.048 0.000 0.827 513 A HN 0.148 nan 8.150 nan 0.000 0.443 514 V N 0.953 120.804 119.914 -0.105 0.000 2.626 514 V HA -0.149 3.970 4.120 -0.002 0.000 0.252 514 V C 2.478 178.548 176.094 -0.040 0.000 1.067 514 V CA 2.069 64.345 62.300 -0.040 0.000 1.081 514 V CB -0.578 31.249 31.823 0.007 0.000 0.686 514 V HN 0.785 nan 8.190 nan 0.000 0.468 515 S N -0.598 115.076 115.700 -0.043 0.000 2.597 515 S HA 0.358 4.827 4.470 -0.002 0.000 0.224 515 S C 1.552 176.129 174.600 -0.038 0.000 0.955 515 S CA 0.588 58.769 58.200 -0.032 0.000 0.933 515 S CB 0.555 63.744 63.200 -0.020 0.000 0.788 515 S HN 1.012 nan 8.310 nan 0.000 0.488 516 G N 2.153 110.919 108.800 -0.057 0.000 2.179 516 G HA2 -0.316 3.642 3.960 -0.002 0.000 0.260 516 G HA3 -0.316 3.642 3.960 -0.002 0.000 0.260 516 G C 0.969 175.838 174.900 -0.051 0.000 0.977 516 G CA 0.311 45.380 45.100 -0.052 0.000 0.641 516 G HN 0.545 nan 8.290 nan 0.000 0.533 517 R N -0.065 120.403 120.500 -0.053 0.000 2.280 517 R HA 0.097 4.435 4.340 -0.002 0.000 0.207 517 R C 1.336 177.603 176.300 -0.055 0.000 1.043 517 R CA 1.004 57.078 56.100 -0.042 0.000 1.006 517 R CB 0.151 30.432 30.300 -0.031 0.000 0.885 517 R HN 0.512 nan 8.270 nan 0.000 0.467 518 R N 0.826 121.271 120.500 -0.092 0.000 2.621 518 R HA 0.120 4.459 4.340 -0.002 0.000 0.284 518 R C -1.278 174.947 176.300 -0.126 0.000 0.998 518 R CA -0.698 55.337 56.100 -0.108 0.000 0.895 518 R CB 1.553 31.764 30.300 -0.150 0.000 1.195 518 R HN -0.188 nan 8.270 nan 0.000 0.450 519 Q N 1.220 120.977 119.800 -0.073 0.000 2.330 519 Q HA 0.040 4.378 4.340 -0.002 0.000 0.279 519 Q C 0.289 176.255 176.000 -0.057 0.000 1.024 519 Q CA 0.941 56.719 55.803 -0.042 0.000 0.900 519 Q CB 1.147 29.887 28.738 0.003 0.000 1.221 519 Q HN 0.769 nan 8.270 nan 0.000 0.396 520 T N -0.033 114.513 114.554 -0.014 0.000 3.010 520 T HA 0.213 4.561 4.350 -0.002 0.000 0.257 520 T C 0.287 175.126 174.700 0.231 0.000 1.020 520 T CA -0.254 61.904 62.100 0.096 0.000 0.938 520 T CB 0.178 69.093 68.868 0.079 0.000 1.049 520 T HN 0.443 nan 8.240 nan 0.000 0.522 521 K N 2.177 122.666 120.400 0.149 0.000 2.300 521 K HA 0.296 4.615 4.320 -0.002 0.000 0.264 521 K C -0.789 175.904 176.600 0.154 0.000 1.083 521 K CA -0.325 56.064 56.287 0.170 0.000 0.958 521 K CB 0.621 33.173 32.500 0.088 0.000 1.318 521 K HN 0.310 nan 8.250 nan 0.000 0.448 522 E N 2.950 123.286 120.200 0.226 0.000 2.081 522 E HA 0.232 4.581 4.350 -0.002 0.000 0.276 522 E C 0.152 176.871 176.600 0.199 0.000 0.950 522 E CA -0.182 56.318 56.400 0.168 0.000 0.776 522 E CB 0.695 30.463 29.700 0.114 0.000 1.094 522 E HN 0.838 nan 8.360 nan 0.000 0.402 523 G N 3.320 112.189 108.800 0.115 0.000 2.198 523 G HA2 -0.253 3.706 3.960 -0.002 0.000 0.257 523 G HA3 -0.253 3.706 3.960 -0.002 0.000 0.257 523 G C 0.844 175.728 174.900 -0.027 0.000 1.042 523 G CA 0.174 45.327 45.100 0.088 0.000 0.791 523 G HN 1.485 nan 8.290 nan 0.000 0.502 524 G N -2.632 106.117 108.800 -0.086 0.000 2.175 524 G HA2 -0.182 3.776 3.960 -0.002 0.000 0.244 524 G HA3 -0.182 3.776 3.960 -0.002 0.000 0.244 524 G C 0.163 174.814 174.900 -0.415 0.000 0.982 524 G CA 0.695 45.626 45.100 -0.281 0.000 0.641 524 G HN 1.365 nan 8.290 nan 0.000 0.527 525 Y N 0.595 120.946 120.300 0.085 0.000 2.429 525 Y HA 0.651 5.200 4.550 -0.003 0.000 0.342 525 Y C -0.312 175.663 175.900 0.125 0.000 1.004 525 Y CA -1.554 56.588 58.100 0.071 0.000 1.075 525 Y CB 1.869 40.365 38.460 0.061 0.000 1.214 525 Y HN 0.028 nan 8.280 nan 0.000 0.455 526 D N 1.152 121.670 120.400 0.196 0.000 2.392 526 D HA 0.205 4.843 4.640 -0.002 0.000 0.228 526 D C -0.407 175.944 176.300 0.085 0.000 1.074 526 D CA -0.394 53.707 54.000 0.168 0.000 0.838 526 D CB 0.461 41.318 40.800 0.094 0.000 1.067 526 D HN 0.590 nan 8.370 nan 0.000 0.511 527 H N 2.032 121.193 119.070 0.151 0.000 2.537 527 H HA 0.325 4.880 4.556 -0.002 0.000 0.295 527 H C 1.631 177.046 175.328 0.146 0.000 1.054 527 H CA 0.316 56.429 56.048 0.109 0.000 1.156 527 H CB 0.664 30.510 29.762 0.141 0.000 1.468 527 H HN 0.450 nan 8.280 nan 0.000 0.551 528 A N 0.825 123.785 122.820 0.234 0.000 1.917 528 A HA -0.210 4.108 4.320 -0.002 0.000 0.219 528 A C 2.224 179.852 177.584 0.073 0.000 1.182 528 A CA 1.644 53.792 52.037 0.185 0.000 0.633 528 A CB -0.594 18.455 19.000 0.082 0.000 0.819 528 A HN 0.592 nan 8.150 nan 0.000 0.448 529 I N -0.564 119.992 120.570 -0.024 0.000 2.315 529 I HA -0.202 3.966 4.170 -0.002 0.000 0.248 529 I C 2.286 178.251 176.117 -0.254 0.000 1.117 529 I CA 1.731 62.967 61.300 -0.107 0.000 1.404 529 I CB -0.053 37.885 38.000 -0.103 0.000 1.071 529 I HN 0.287 nan 8.210 nan 0.000 0.419 530 S N 0.874 116.335 115.700 -0.398 0.000 2.355 530 S HA -0.130 4.339 4.470 -0.002 0.000 0.222 530 S C 1.669 175.403 174.600 -1.444 0.000 1.031 530 S CA 1.355 58.980 58.200 -0.958 0.000 0.993 530 S CB -0.501 62.096 63.200 -1.004 0.000 0.859 530 S HN 0.421 nan 8.310 nan 0.000 0.453 531 F N 2.131 121.621 119.950 -0.767 0.000 2.126 531 F HA -0.150 4.376 4.527 -0.003 0.000 0.299 531 F C 2.714 178.415 175.800 -0.164 0.000 1.096 531 F CA 1.210 59.034 58.000 -0.294 0.000 1.255 531 F CB -0.657 38.338 39.000 -0.009 0.000 0.997 531 F HN 0.220 nan 8.300 nan 0.000 0.479 532 Q N -0.407 119.386 119.800 -0.011 0.000 2.084 532 Q HA -0.242 4.097 4.340 -0.002 0.000 0.202 532 Q C 1.866 177.816 176.000 -0.084 0.000 0.978 532 Q CA 1.687 57.475 55.803 -0.024 0.000 0.844 532 Q CB -0.353 28.359 28.738 -0.044 0.000 0.898 532 Q HN 0.347 nan 8.270 nan 0.000 0.426 533 D N -0.132 120.135 120.400 -0.222 0.000 2.084 533 D HA -0.177 4.461 4.640 -0.002 0.000 0.194 533 D C 1.468 177.686 176.300 -0.136 0.000 0.990 533 D CA 1.134 55.000 54.000 -0.223 0.000 0.826 533 D CB -0.054 40.553 40.800 -0.322 0.000 0.971 533 D HN 0.275 nan 8.370 nan 0.000 0.453 534 W N 0.449 121.713 121.300 -0.061 0.000 2.363 534 W HA -0.072 4.586 4.660 -0.002 0.000 0.296 534 W C 2.223 178.728 176.519 -0.023 0.000 1.212 534 W CA 0.118 57.413 57.345 -0.084 0.000 1.260 534 W CB -1.473 28.089 29.460 0.171 0.000 1.131 534 W HN 0.140 nan 8.180 nan 0.000 0.530 535 L N 1.426 122.801 121.223 0.254 0.000 2.093 535 L HA -0.130 4.209 4.340 -0.002 0.000 0.208 535 L C 2.472 179.415 176.870 0.120 0.000 1.085 535 L CA 2.096 57.054 54.840 0.195 0.000 0.755 535 L CB -0.984 41.171 42.059 0.159 0.000 0.904 535 L HN -0.113 nan 8.230 nan 0.000 0.435 536 K N -0.413 120.017 120.400 0.049 0.000 2.057 536 K HA -0.216 4.102 4.320 -0.002 0.000 0.207 536 K C 2.107 178.729 176.600 0.036 0.000 1.049 536 K CA 1.622 57.926 56.287 0.029 0.000 0.931 536 K CB -0.044 32.443 32.500 -0.022 0.000 0.714 536 K HN 0.347 nan 8.250 nan 0.000 0.440 537 K N 0.482 120.845 120.400 -0.062 0.000 2.057 537 K HA -0.123 4.195 4.320 -0.002 0.000 0.207 537 K C 2.192 178.794 176.600 0.003 0.000 1.049 537 K CA 1.416 57.620 56.287 -0.139 0.000 0.931 537 K CB -0.136 32.028 32.500 -0.560 0.000 0.714 537 K HN 0.170 nan 8.250 nan 0.000 0.440 538 L N 0.153 121.429 121.223 0.088 0.000 2.056 538 L HA -0.180 4.158 4.340 -0.002 0.000 0.207 538 L C 2.748 179.694 176.870 0.127 0.000 1.078 538 L CA 1.065 56.003 54.840 0.163 0.000 0.749 538 L CB -0.552 41.633 42.059 0.210 0.000 0.901 538 L HN 0.375 nan 8.230 nan 0.000 0.433 539 H N -0.243 118.857 119.070 0.050 0.000 2.321 539 H HA -0.142 4.412 4.556 -0.002 0.000 0.300 539 H C 2.316 177.665 175.328 0.035 0.000 1.087 539 H CA 1.867 57.938 56.048 0.039 0.000 1.319 539 H CB 0.396 30.177 29.762 0.031 0.000 1.379 539 H HN 0.238 nan 8.280 nan 0.000 0.501 540 S N 0.209 115.971 115.700 0.103 0.000 2.368 540 S HA -0.149 4.320 4.470 -0.002 0.000 0.225 540 S C 2.192 176.800 174.600 0.013 0.000 1.030 540 S CA 1.307 59.536 58.200 0.048 0.000 0.999 540 S CB -0.116 63.121 63.200 0.062 0.000 0.844 540 S HN 0.340 nan 8.310 nan 0.000 0.459 541 R N 1.593 122.114 120.500 0.035 0.000 2.073 541 R HA 0.009 4.347 4.340 -0.002 0.000 0.234 541 R C 1.940 178.255 176.300 0.025 0.000 1.134 541 R CA 1.506 57.636 56.100 0.050 0.000 0.952 541 R CB -1.080 29.270 30.300 0.083 0.000 0.850 541 R HN 0.264 nan 8.270 nan 0.000 0.433 542 V N 0.268 120.171 119.914 -0.019 0.000 2.427 542 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 542 V C 2.029 178.086 176.094 -0.062 0.000 1.051 542 V CA 2.257 64.531 62.300 -0.045 0.000 1.048 542 V CB -0.667 31.115 31.823 -0.069 0.000 0.666 542 V HN 0.462 nan 8.190 nan 0.000 0.456 543 T N -0.129 114.343 114.554 -0.137 0.000 2.622 543 T HA -0.229 4.120 4.350 -0.002 0.000 0.266 543 T C 1.925 176.629 174.700 0.007 0.000 1.047 543 T CA 1.614 63.648 62.100 -0.109 0.000 1.159 543 T CB -0.248 68.522 68.868 -0.163 0.000 0.863 543 T HN 0.452 nan 8.240 nan 0.000 0.422 544 K N 0.670 121.090 120.400 0.033 0.000 2.209 544 K HA -0.051 4.267 4.320 -0.002 0.000 0.204 544 K C 1.786 178.502 176.600 0.192 0.000 1.048 544 K CA 0.870 57.210 56.287 0.088 0.000 0.940 544 K CB 0.074 32.620 32.500 0.077 0.000 0.729 544 K HN 0.299 nan 8.250 nan 0.000 0.451 545 E N 0.353 120.650 120.200 0.162 0.000 2.501 545 E HA -0.018 4.330 4.350 -0.002 0.000 0.201 545 E C 1.445 178.115 176.600 0.116 0.000 1.016 545 E CA 0.003 56.502 56.400 0.164 0.000 0.920 545 E CB 0.431 30.227 29.700 0.160 0.000 1.023 545 E HN 0.367 nan 8.360 nan 0.000 0.474 546 R N 1.518 122.115 120.500 0.163 0.000 2.117 546 R HA -0.201 4.137 4.340 -0.002 0.000 0.243 546 R C 2.143 178.511 176.300 0.113 0.000 1.143 546 R CA 1.873 58.035 56.100 0.105 0.000 0.968 546 R CB -1.011 29.334 30.300 0.076 0.000 0.863 546 R HN 0.260 nan 8.270 nan 0.000 0.444 547 H N 1.079 120.172 119.070 0.040 0.000 2.387 547 H HA -0.000 4.554 4.556 -0.002 0.000 0.299 547 H C 1.642 176.998 175.328 0.047 0.000 1.090 547 H CA 1.492 57.555 56.048 0.026 0.000 1.332 547 H CB -0.430 29.339 29.762 0.013 0.000 1.386 547 H HN 0.312 nan 8.280 nan 0.000 0.516 548 R N 0.419 120.596 120.500 -0.538 0.000 2.073 548 R HA 0.104 4.442 4.340 -0.002 0.000 0.229 548 R C 2.948 179.367 176.300 0.200 0.000 1.120 548 R CA 1.041 57.036 56.100 -0.175 0.000 0.967 548 R CB -0.128 30.061 30.300 -0.186 0.000 0.862 548 R HN 0.232 nan 8.270 nan 0.000 0.436 549 L N 1.087 122.430 121.223 0.201 0.000 2.083 549 L HA -0.144 4.194 4.340 -0.002 0.000 0.209 549 L C 2.486 179.427 176.870 0.118 0.000 1.083 549 L CA 1.409 56.373 54.840 0.206 0.000 0.752 549 L CB -0.494 41.593 42.059 0.046 0.000 0.899 549 L HN 0.302 nan 8.230 nan 0.000 0.433 550 S N -0.464 115.253 115.700 0.027 0.000 2.507 550 S HA -0.128 4.341 4.470 -0.002 0.000 0.235 550 S C 1.893 176.422 174.600 -0.119 0.000 0.988 550 S CA 0.406 58.593 58.200 -0.023 0.000 0.944 550 S CB -0.354 62.839 63.200 -0.011 0.000 0.762 550 S HN 0.401 nan 8.310 nan 0.000 0.526 551 R N -0.138 120.203 120.500 -0.266 0.000 2.237 551 R HA 0.181 4.520 4.340 -0.002 0.000 0.219 551 R C -0.578 175.246 176.300 -0.794 0.000 1.080 551 R CA 0.637 56.359 56.100 -0.629 0.000 0.995 551 R CB -0.121 29.563 30.300 -1.026 0.000 0.875 551 R HN 0.456 nan 8.270 nan 0.000 0.462 552 F N -1.777 118.169 119.950 -0.007 0.000 2.563 552 F HA 0.271 4.797 4.527 -0.002 0.000 0.316 552 F C 1.313 177.083 175.800 -0.050 0.000 1.076 552 F CA -0.964 57.019 58.000 -0.028 0.000 0.921 552 F CB 1.800 40.780 39.000 -0.032 0.000 1.209 552 F HN -0.302 nan 8.300 nan 0.000 0.462 553 S N 0.347 116.126 115.700 0.131 0.000 2.374 553 S HA -0.225 4.243 4.470 -0.002 0.000 0.227 553 S C 2.192 176.798 174.600 0.009 0.000 1.037 553 S CA 1.907 60.136 58.200 0.050 0.000 1.024 553 S CB -0.446 62.779 63.200 0.041 0.000 0.861 553 S HN 0.789 nan 8.310 nan 0.000 0.456 554 S N 1.649 117.331 115.700 -0.030 0.000 2.383 554 S HA -0.018 4.451 4.470 -0.002 0.000 0.227 554 S C 2.099 176.637 174.600 -0.104 0.000 1.026 554 S CA 1.114 59.234 58.200 -0.133 0.000 0.981 554 S CB -1.117 61.913 63.200 -0.284 0.000 0.818 554 S HN 0.516 nan 8.310 nan 0.000 0.472 555 G N 1.771 110.548 108.800 -0.040 0.000 2.402 555 G HA2 -0.116 3.843 3.960 -0.002 0.000 0.216 555 G HA3 -0.116 3.843 3.960 -0.002 0.000 0.216 555 G C 1.547 176.437 174.900 -0.017 0.000 1.162 555 G CA 0.714 45.793 45.100 -0.035 0.000 0.777 555 G HN 0.564 nan 8.290 nan 0.000 0.539 556 K N 0.338 120.740 120.400 0.003 0.000 2.097 556 K HA -0.026 4.292 4.320 -0.002 0.000 0.206 556 K C 2.545 179.142 176.600 -0.005 0.000 1.049 556 K CA 1.145 57.432 56.287 0.000 0.000 0.933 556 K CB -0.081 32.421 32.500 0.004 0.000 0.717 556 K HN 0.199 nan 8.250 nan 0.000 0.442 557 K N 0.375 120.768 120.400 -0.013 0.000 2.057 557 K HA -0.058 4.260 4.320 -0.002 0.000 0.207 557 K C 2.145 178.737 176.600 -0.014 0.000 1.049 557 K CA 1.435 57.715 56.287 -0.011 0.000 0.931 557 K CB -0.028 32.463 32.500 -0.016 0.000 0.714 557 K HN 0.103 nan 8.250 nan 0.000 0.440 558 M N 0.458 120.038 119.600 -0.033 0.000 2.086 558 M HA -0.174 4.304 4.480 -0.002 0.000 0.261 558 M C 2.267 178.563 176.300 -0.007 0.000 1.067 558 M CA 1.676 56.959 55.300 -0.029 0.000 1.116 558 M CB -0.542 32.022 32.600 -0.060 0.000 1.348 558 M HN 0.128 nan 8.290 nan 0.000 0.407 559 I N 0.064 120.627 120.570 -0.010 0.000 2.248 559 I HA -0.287 3.882 4.170 -0.002 0.000 0.248 559 I C 2.493 178.619 176.117 0.016 0.000 1.107 559 I CA 1.319 62.620 61.300 0.000 0.000 1.373 559 I CB -0.416 37.584 38.000 -0.001 0.000 1.055 559 I HN 0.310 nan 8.210 nan 0.000 0.418 560 E N 0.784 120.992 120.200 0.013 0.000 2.072 560 E HA -0.149 4.200 4.350 -0.002 0.000 0.190 560 E C 2.068 178.684 176.600 0.025 0.000 0.982 560 E CA 1.683 58.094 56.400 0.019 0.000 0.803 560 E CB -0.230 29.479 29.700 0.014 0.000 0.755 560 E HN 0.296 nan 8.360 nan 0.000 0.453 561 T N 0.888 115.456 114.554 0.024 0.000 2.720 561 T HA -0.130 4.219 4.350 -0.002 0.000 0.268 561 T C 1.818 176.546 174.700 0.047 0.000 1.037 561 T CA 1.419 63.537 62.100 0.031 0.000 1.144 561 T CB -0.246 68.638 68.868 0.027 0.000 0.864 561 T HN 0.121 nan 8.240 nan 0.000 0.444 562 L N 0.525 121.786 121.223 0.063 0.000 2.072 562 L HA 0.009 4.348 4.340 -0.002 0.000 0.205 562 L C 3.010 179.936 176.870 0.094 0.000 1.079 562 L CA 1.071 55.975 54.840 0.106 0.000 0.752 562 L CB -0.588 41.566 42.059 0.158 0.000 0.906 562 L HN 0.222 nan 8.230 nan 0.000 0.436 563 A N 0.092 122.953 122.820 0.070 0.000 1.972 563 A HA -0.251 4.068 4.320 -0.002 0.000 0.219 563 A C 2.031 179.640 177.584 0.041 0.000 1.169 563 A CA 2.110 54.181 52.037 0.057 0.000 0.635 563 A CB -0.691 18.334 19.000 0.042 0.000 0.810 563 A HN 0.469 nan 8.150 nan 0.000 0.446 564 N N -0.620 118.102 118.700 0.036 0.000 2.331 564 N HA -0.083 4.655 4.740 -0.002 0.000 0.180 564 N C 1.428 176.952 175.510 0.024 0.000 1.019 564 N CA 0.977 54.042 53.050 0.026 0.000 0.881 564 N CB -0.281 38.221 38.487 0.024 0.000 0.972 564 N HN 0.310 nan 8.380 nan 0.000 0.435 565 L N 1.108 122.349 121.223 0.030 0.000 2.156 565 L HA 0.096 4.435 4.340 -0.002 0.000 0.208 565 L C 0.314 177.191 176.870 0.011 0.000 1.095 565 L CA 1.121 55.974 54.840 0.021 0.000 0.770 565 L CB -0.319 41.757 42.059 0.028 0.000 0.914 565 L HN 0.065 nan 8.230 nan 0.000 0.439 566 R N 0.998 121.508 120.500 0.017 0.000 3.641 566 R HA 0.226 4.564 4.340 -0.002 0.000 0.189 566 R C -0.343 175.961 176.300 0.008 0.000 1.706 566 R CA 0.670 56.775 56.100 0.008 0.000 1.311 566 R CB -0.976 29.336 30.300 0.019 0.000 1.330 566 R HN 0.528 nan 8.270 nan 0.000 0.727 567 S N 0.000 115.702 115.700 0.003 0.000 2.498 567 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 567 S CA 0.000 58.202 58.200 0.003 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