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 3k64_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 0.000 176.612 176.870 -0.430 0.000 1.165 168 L CA 0.000 54.533 54.840 -0.512 0.000 0.813 168 L CB 0.000 41.668 42.059 -0.652 0.000 0.961 169 P HA 0.041 nan 4.420 nan 0.000 0.266 169 P C 0.555 177.563 177.300 -0.486 0.000 1.195 169 P CA -0.014 62.825 63.100 -0.435 0.000 0.768 169 P CB 0.871 32.207 31.700 -0.608 0.000 0.838 170 T N 1.783 116.202 114.554 -0.225 0.000 2.833 170 T HA -0.120 4.229 4.350 -0.002 0.000 0.269 170 T C 1.347 175.990 174.700 -0.094 0.000 1.054 170 T CA 1.166 63.183 62.100 -0.138 0.000 1.135 170 T CB -0.552 68.298 68.868 -0.031 0.000 0.869 170 T HN 0.615 nan 8.240 nan 0.000 0.466 171 W N 1.719 123.022 121.300 0.006 0.000 2.387 171 W HA -0.005 4.654 4.660 -0.002 0.000 0.272 171 W C 1.605 178.138 176.519 0.024 0.000 1.224 171 W CA 0.922 58.277 57.345 0.018 0.000 1.210 171 W CB -1.057 28.422 29.460 0.032 0.000 1.125 171 W HN 0.515 nan 8.180 nan 0.000 0.572 172 S N 0.105 115.431 115.700 -0.624 0.000 2.597 172 S HA 0.329 4.798 4.470 -0.002 0.000 0.224 172 S C 0.329 174.748 174.600 -0.301 0.000 0.955 172 S CA -0.462 57.382 58.200 -0.593 0.000 0.933 172 S CB -0.664 61.912 63.200 -1.040 0.000 0.788 172 S HN 0.170 nan 8.310 nan 0.000 0.488 173 L N 1.146 122.244 121.223 -0.208 0.000 2.330 173 L HA 0.598 4.937 4.340 -0.002 0.000 0.271 173 L C -0.079 176.743 176.870 -0.079 0.000 1.013 173 L CA -1.090 53.658 54.840 -0.154 0.000 0.816 173 L CB 1.241 43.204 42.059 -0.161 0.000 1.287 173 L HN 0.079 nan 8.230 nan 0.000 0.435 174 D N -0.328 120.029 120.400 -0.072 0.000 2.447 174 D HA 0.081 4.720 4.640 -0.002 0.000 0.265 174 D C 1.013 177.290 176.300 -0.038 0.000 1.250 174 D CA 0.073 54.046 54.000 -0.045 0.000 1.046 174 D CB 1.072 41.845 40.800 -0.045 0.000 1.095 174 D HN 0.569 nan 8.370 nan 0.000 0.555 175 S N -0.427 115.257 115.700 -0.027 0.000 2.561 175 S HA -0.052 4.417 4.470 -0.002 0.000 0.225 175 S C 0.840 175.422 174.600 -0.029 0.000 0.977 175 S CA 0.255 58.441 58.200 -0.023 0.000 0.926 175 S CB -0.130 63.061 63.200 -0.015 0.000 0.769 175 S HN 0.311 nan 8.310 nan 0.000 0.533 176 N N 1.482 120.161 118.700 -0.035 0.000 2.336 176 N HA 0.194 4.933 4.740 -0.002 0.000 0.189 176 N C 1.265 176.746 175.510 -0.048 0.000 1.113 176 N CA 0.705 53.733 53.050 -0.038 0.000 0.858 176 N CB 0.071 38.535 38.487 -0.037 0.000 0.970 176 N HN 0.625 nan 8.380 nan 0.000 0.471 177 G N 1.134 109.899 108.800 -0.058 0.000 2.143 177 G HA2 -0.298 3.660 3.960 -0.002 0.000 0.248 177 G HA3 -0.298 3.660 3.960 -0.002 0.000 0.248 177 G C -0.163 174.681 174.900 -0.092 0.000 0.991 177 G CA 0.232 45.287 45.100 -0.075 0.000 0.689 177 G HN 0.466 nan 8.290 nan 0.000 0.522 178 E N -0.366 119.782 120.200 -0.086 0.000 2.179 178 E HA 0.568 4.917 4.350 -0.002 0.000 0.275 178 E C 0.954 177.486 176.600 -0.113 0.000 0.945 178 E CA -1.046 55.297 56.400 -0.094 0.000 0.792 178 E CB 0.575 30.232 29.700 -0.072 0.000 1.125 178 E HN 0.312 nan 8.360 nan 0.000 0.397 179 M N 4.296 123.813 119.600 -0.139 0.000 2.286 179 M HA -0.026 4.453 4.480 -0.002 0.000 0.365 179 M C -0.136 176.088 176.300 -0.127 0.000 1.443 179 M CA 0.632 55.836 55.300 -0.160 0.000 0.951 179 M CB 0.305 32.807 32.600 -0.164 0.000 1.961 179 M HN 0.467 nan 8.290 nan 0.000 0.468 180 R N 3.264 123.690 120.500 -0.123 0.000 2.698 180 R HA 0.099 4.437 4.340 -0.002 0.000 0.266 180 R C 0.066 176.301 176.300 -0.108 0.000 1.026 180 R CA -0.107 55.940 56.100 -0.089 0.000 1.102 180 R CB 0.239 30.506 30.300 -0.054 0.000 0.978 180 R HN 0.688 nan 8.270 nan 0.000 0.436 181 S N 1.088 116.745 115.700 -0.071 0.000 2.632 181 S HA 0.169 4.638 4.470 -0.002 0.000 0.267 181 S C 0.931 175.502 174.600 -0.050 0.000 1.276 181 S CA -0.574 57.588 58.200 -0.062 0.000 0.998 181 S CB 1.040 64.222 63.200 -0.030 0.000 0.953 181 S HN 0.770 nan 8.310 nan 0.000 0.547 182 R N -0.349 120.133 120.500 -0.030 0.000 3.963 182 R HA -0.139 4.200 4.340 -0.002 0.000 0.394 182 R C -0.685 175.609 176.300 -0.010 0.000 1.131 182 R CA 0.108 56.208 56.100 0.000 0.000 1.059 182 R CB -1.302 29.003 30.300 0.008 0.000 1.614 182 R HN 0.441 nan 8.270 nan 0.000 0.546 183 L N 1.958 123.119 121.223 -0.103 0.000 2.456 183 L HA 0.202 4.541 4.340 -0.002 0.000 0.272 183 L C 0.747 177.619 176.870 0.004 0.000 1.189 183 L CA 1.249 56.001 54.840 -0.146 0.000 0.846 183 L CB 1.284 43.054 42.059 -0.482 0.000 1.111 183 L HN 0.370 nan 8.230 nan 0.000 0.475 184 S N 3.574 119.345 115.700 0.118 0.000 2.608 184 S HA 0.274 4.743 4.470 -0.002 0.000 0.291 184 S C 0.832 175.620 174.600 0.313 0.000 1.146 184 S CA -0.767 57.567 58.200 0.223 0.000 1.043 184 S CB 1.664 64.932 63.200 0.113 0.000 1.037 184 S HN 0.548 nan 8.310 nan 0.000 0.520 185 L N 2.995 124.371 121.223 0.255 0.000 2.042 185 L HA -0.011 4.328 4.340 -0.002 0.000 0.210 185 L C 2.417 179.317 176.870 0.051 0.000 1.076 185 L CA 2.136 57.037 54.840 0.102 0.000 0.749 185 L CB -1.313 40.708 42.059 -0.063 0.000 0.893 185 L HN 0.858 nan 8.230 nan 0.000 0.432 186 S N -0.607 115.119 115.700 0.042 0.000 2.382 186 S HA -0.191 4.278 4.470 -0.002 0.000 0.228 186 S C 1.786 176.393 174.600 0.012 0.000 1.027 186 S CA 1.310 59.523 58.200 0.022 0.000 0.991 186 S CB -0.296 62.926 63.200 0.036 0.000 0.823 186 S HN 0.534 nan 8.310 nan 0.000 0.469 187 E N 0.438 120.650 120.200 0.020 0.000 2.049 187 E HA -0.156 4.192 4.350 -0.002 0.000 0.198 187 E C 2.100 178.688 176.600 -0.020 0.000 1.007 187 E CA 1.513 57.891 56.400 -0.037 0.000 0.809 187 E CB -0.218 29.498 29.700 0.027 0.000 0.749 187 E HN 0.271 nan 8.360 nan 0.000 0.450 188 V N 1.346 121.302 119.914 0.071 0.000 2.343 188 V HA -0.262 3.856 4.120 -0.002 0.000 0.247 188 V C 2.343 178.447 176.094 0.017 0.000 1.051 188 V CA 1.480 63.796 62.300 0.027 0.000 1.036 188 V CB -0.437 31.230 31.823 -0.260 0.000 0.654 188 V HN 0.271 nan 8.190 nan 0.000 0.451 189 L N -0.255 120.960 121.223 -0.013 0.000 2.046 189 L HA -0.178 4.161 4.340 -0.002 0.000 0.208 189 L C 2.327 179.194 176.870 -0.004 0.000 1.077 189 L CA 1.569 56.394 54.840 -0.025 0.000 0.747 189 L CB -0.738 41.277 42.059 -0.073 0.000 0.896 189 L HN 0.322 nan 8.230 nan 0.000 0.432 190 D N -0.529 119.867 120.400 -0.007 0.000 2.219 190 D HA -0.136 4.502 4.640 -0.002 0.000 0.205 190 D C 2.377 178.661 176.300 -0.026 0.000 0.970 190 D CA 1.494 55.493 54.000 -0.003 0.000 0.851 190 D CB -0.031 40.755 40.800 -0.023 0.000 0.943 190 D HN 0.328 nan 8.370 nan 0.000 0.488 191 S N -0.741 114.937 115.700 -0.037 0.000 2.453 191 S HA 0.074 4.543 4.470 -0.002 0.000 0.231 191 S C 1.915 176.564 174.600 0.081 0.000 1.005 191 S CA 1.095 59.270 58.200 -0.042 0.000 0.949 191 S CB -0.086 63.136 63.200 0.036 0.000 0.774 191 S HN 0.309 nan 8.310 nan 0.000 0.510 192 G N 1.122 109.984 108.800 0.103 0.000 2.162 192 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.260 192 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.260 192 G C 0.275 175.280 174.900 0.176 0.000 0.976 192 G CA 0.435 45.605 45.100 0.116 0.000 0.655 192 G HN 0.570 nan 8.290 nan 0.000 0.533 193 D N -0.285 120.282 120.400 0.278 0.000 2.368 193 D HA 0.185 4.824 4.640 -0.002 0.000 0.218 193 D C 2.299 178.838 176.300 0.399 0.000 1.112 193 D CA 0.101 54.318 54.000 0.361 0.000 0.834 193 D CB 0.340 41.480 40.800 0.566 0.000 0.953 193 D HN 0.467 nan 8.370 nan 0.000 0.505 194 L N 0.333 121.722 121.223 0.278 0.000 2.043 194 L HA -0.214 4.125 4.340 -0.002 0.000 0.212 194 L C 2.029 179.052 176.870 0.254 0.000 1.075 194 L CA 1.248 56.235 54.840 0.246 0.000 0.752 194 L CB -0.110 42.020 42.059 0.117 0.000 0.891 194 L HN -0.051 nan 8.230 nan 0.000 0.432 195 M N -0.426 119.280 119.600 0.178 0.000 2.279 195 M HA -0.213 4.266 4.480 -0.002 0.000 0.264 195 M C 2.142 178.511 176.300 0.115 0.000 1.062 195 M CA 1.665 57.040 55.300 0.125 0.000 1.099 195 M CB -0.893 31.757 32.600 0.084 0.000 1.394 195 M HN 0.311 nan 8.290 nan 0.000 0.426 196 K N -0.577 119.897 120.400 0.123 0.000 2.057 196 K HA -0.095 4.224 4.320 -0.002 0.000 0.206 196 K C 1.889 178.466 176.600 -0.039 0.000 1.050 196 K CA 1.200 57.491 56.287 0.006 0.000 0.935 196 K CB -0.246 32.207 32.500 -0.078 0.000 0.715 196 K HN 0.152 nan 8.250 nan 0.000 0.439 197 F N 1.053 121.011 119.950 0.013 0.000 2.146 197 F HA -0.161 4.365 4.527 -0.001 0.000 0.298 197 F C 2.488 178.304 175.800 0.026 0.000 1.096 197 F CA 1.163 59.171 58.000 0.014 0.000 1.275 197 F CB -0.385 38.655 39.000 0.066 0.000 1.008 197 F HN 0.028 nan 8.300 nan 0.000 0.480 198 A N -0.105 122.859 122.820 0.240 0.000 2.067 198 A HA -0.088 4.231 4.320 -0.002 0.000 0.219 198 A C 1.943 179.615 177.584 0.147 0.000 1.158 198 A CA 1.664 53.800 52.037 0.165 0.000 0.661 198 A CB -1.120 17.960 19.000 0.133 0.000 0.801 198 A HN 0.303 nan 8.150 nan 0.000 0.452 199 V N -2.566 117.421 119.914 0.122 0.000 3.542 199 V HA 0.243 4.362 4.120 -0.002 0.000 0.296 199 V C 0.008 176.227 176.094 0.208 0.000 1.364 199 V CA 0.354 62.746 62.300 0.153 0.000 1.118 199 V CB -0.658 31.207 31.823 0.069 0.000 0.972 199 V HN 0.357 nan 8.190 nan 0.000 0.430 200 D N 0.352 120.791 120.400 0.063 0.000 2.192 200 D HA 0.268 4.907 4.640 -0.002 0.000 0.246 200 D C 1.136 177.202 176.300 -0.390 0.000 1.042 200 D CA -0.514 53.433 54.000 -0.088 0.000 0.847 200 D CB 2.082 42.790 40.800 -0.154 0.000 1.186 200 D HN 0.071 nan 8.370 nan 0.000 0.461 201 K N 1.540 121.486 120.400 -0.756 0.000 2.009 201 K HA -0.172 4.147 4.320 -0.002 0.000 0.210 201 K C 1.303 177.565 176.600 -0.563 0.000 1.049 201 K CA 1.806 57.334 56.287 -1.265 0.000 0.929 201 K CB -0.044 31.881 32.500 -0.957 0.000 0.714 201 K HN 0.510 nan 8.250 nan 0.000 0.440 202 T N -0.207 114.155 114.554 -0.321 0.000 2.777 202 T HA -0.068 4.280 4.350 -0.002 0.000 0.266 202 T C 1.787 176.458 174.700 -0.048 0.000 1.040 202 T CA 1.281 63.282 62.100 -0.164 0.000 1.141 202 T CB -0.521 68.267 68.868 -0.134 0.000 0.868 202 T HN 0.535 nan 8.240 nan 0.000 0.444 203 G N -0.022 108.759 108.800 -0.033 0.000 2.418 203 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.217 203 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.217 203 G C 1.954 177.003 174.900 0.249 0.000 1.158 203 G CA 0.961 46.191 45.100 0.218 0.000 0.771 203 G HN 0.561 nan 8.290 nan 0.000 0.545 204 C N -0.185 119.151 119.300 0.060 0.000 2.450 204 C HA 0.072 4.531 4.460 -0.002 0.000 0.279 204 C C 2.746 177.742 174.990 0.009 0.000 1.335 204 C CA 1.285 60.334 59.018 0.053 0.000 1.749 204 C CB -0.808 26.951 27.740 0.031 0.000 1.963 204 C HN 0.604 nan 8.230 nan 0.000 0.501 205 Q N -0.732 119.044 119.800 -0.039 0.000 2.050 205 Q HA -0.237 4.102 4.340 -0.002 0.000 0.202 205 Q C 2.021 178.040 176.000 0.030 0.000 0.980 205 Q CA 2.169 57.948 55.803 -0.040 0.000 0.840 205 Q CB -0.429 28.268 28.738 -0.067 0.000 0.898 205 Q HN 0.746 nan 8.270 nan 0.000 0.424 206 F N 0.834 120.765 119.950 -0.030 0.000 2.075 206 F HA -0.210 4.315 4.527 -0.003 0.000 0.297 206 F C 1.693 177.481 175.800 -0.020 0.000 1.113 206 F CA 1.461 59.452 58.000 -0.014 0.000 1.218 206 F CB -0.404 38.605 39.000 0.015 0.000 0.984 206 F HN 0.054 nan 8.300 nan 0.000 0.472 207 L N 0.150 121.230 121.223 -0.238 0.000 2.012 207 L HA -0.216 4.123 4.340 -0.002 0.000 0.210 207 L C 2.623 179.346 176.870 -0.246 0.000 1.073 207 L CA 1.554 56.196 54.840 -0.330 0.000 0.748 207 L CB -0.877 41.137 42.059 -0.074 0.000 0.891 207 L HN 0.158 nan 8.230 nan 0.000 0.431 208 E N 0.256 120.380 120.200 -0.126 0.000 2.118 208 E HA -0.256 4.092 4.350 -0.002 0.000 0.195 208 E C 2.097 178.632 176.600 -0.110 0.000 0.992 208 E CA 1.274 57.626 56.400 -0.080 0.000 0.804 208 E CB 0.012 29.685 29.700 -0.045 0.000 0.741 208 E HN 0.283 nan 8.360 nan 0.000 0.458 209 K N 0.781 121.092 120.400 -0.149 0.000 2.062 209 K HA 0.020 4.339 4.320 -0.002 0.000 0.205 209 K C 1.916 178.408 176.600 -0.180 0.000 1.051 209 K CA 1.283 57.492 56.287 -0.130 0.000 0.941 209 K CB -0.315 32.129 32.500 -0.094 0.000 0.719 209 K HN 0.029 nan 8.250 nan 0.000 0.440 210 A N 0.562 123.179 122.820 -0.337 0.000 1.902 210 A HA -0.105 4.214 4.320 -0.002 0.000 0.217 210 A C 2.120 179.579 177.584 -0.207 0.000 1.181 210 A CA 1.865 53.696 52.037 -0.345 0.000 0.623 210 A CB -0.964 17.648 19.000 -0.646 0.000 0.818 210 A HN 0.309 nan 8.150 nan 0.000 0.443 211 V N -2.988 116.817 119.914 -0.181 0.000 3.510 211 V HA 0.044 4.163 4.120 -0.002 0.000 0.270 211 V C 1.425 177.482 176.094 -0.061 0.000 1.201 211 V CA 1.792 64.027 62.300 -0.108 0.000 1.166 211 V CB -0.696 31.078 31.823 -0.081 0.000 0.825 211 V HN 0.470 nan 8.190 nan 0.000 0.484 212 K N 1.033 121.396 120.400 -0.062 0.000 2.426 212 K HA 0.301 4.619 4.320 -0.002 0.000 0.193 212 K C 1.337 177.920 176.600 -0.029 0.000 1.028 212 K CA 0.498 56.766 56.287 -0.033 0.000 1.047 212 K CB 0.403 32.886 32.500 -0.029 0.000 0.821 212 K HN 0.650 nan 8.250 nan 0.000 0.513 213 G N 0.452 109.226 108.800 -0.044 0.000 2.543 213 G HA2 0.115 4.074 3.960 -0.002 0.000 0.267 213 G HA3 0.115 4.074 3.960 -0.002 0.000 0.267 213 G C -0.552 174.335 174.900 -0.023 0.000 1.406 213 G CA -0.586 44.495 45.100 -0.031 0.000 1.048 213 G HN 0.005 nan 8.290 nan 0.000 0.548 214 S N -0.437 115.253 115.700 -0.016 0.000 2.533 214 S HA 0.355 4.824 4.470 -0.002 0.000 0.282 214 S C -0.188 174.401 174.600 -0.018 0.000 1.304 214 S CA 0.012 58.206 58.200 -0.010 0.000 1.063 214 S CB 0.264 63.463 63.200 -0.003 0.000 0.881 214 S HN 0.329 nan 8.310 nan 0.000 0.493 215 L N 3.006 124.219 121.223 -0.017 0.000 2.362 215 L HA 0.456 4.795 4.340 -0.002 0.000 0.275 215 L C 0.773 177.636 176.870 -0.012 0.000 0.998 215 L CA -0.893 53.929 54.840 -0.030 0.000 0.820 215 L CB 2.024 44.049 42.059 -0.057 0.000 1.270 215 L HN 0.660 nan 8.230 nan 0.000 0.415 216 T N -1.850 112.702 114.554 -0.003 0.000 2.813 216 T HA 0.038 4.387 4.350 -0.002 0.000 0.297 216 T C 1.263 175.978 174.700 0.025 0.000 1.036 216 T CA 0.022 62.135 62.100 0.021 0.000 1.044 216 T CB 1.568 70.462 68.868 0.043 0.000 0.993 216 T HN 0.599 nan 8.240 nan 0.000 0.535 217 S N 0.368 116.100 115.700 0.054 0.000 2.374 217 S HA -0.211 4.258 4.470 -0.002 0.000 0.227 217 S C 1.616 176.285 174.600 0.115 0.000 1.037 217 S CA 1.447 59.695 58.200 0.080 0.000 1.024 217 S CB -0.956 62.297 63.200 0.087 0.000 0.861 217 S HN 0.769 nan 8.310 nan 0.000 0.456 218 Y N 1.725 122.017 120.300 -0.015 0.000 2.263 218 Y HA 0.033 4.582 4.550 -0.002 0.000 0.292 218 Y C 2.386 178.295 175.900 0.015 0.000 1.130 218 Y CA 1.733 59.834 58.100 0.001 0.000 1.179 218 Y CB -0.674 37.764 38.460 -0.037 0.000 0.998 218 Y HN 0.397 nan 8.280 nan 0.000 0.532 219 Q N 0.113 119.869 119.800 -0.073 0.000 2.061 219 Q HA -0.233 4.106 4.340 -0.002 0.000 0.204 219 Q C 2.156 177.978 176.000 -0.297 0.000 0.984 219 Q CA 2.104 57.795 55.803 -0.187 0.000 0.846 219 Q CB -0.155 28.522 28.738 -0.102 0.000 0.902 219 Q HN 0.443 nan 8.270 nan 0.000 0.421 220 K N -0.001 120.208 120.400 -0.319 0.000 2.063 220 K HA -0.174 4.145 4.320 -0.002 0.000 0.208 220 K C 1.879 177.877 176.600 -1.004 0.000 1.048 220 K CA 1.315 57.175 56.287 -0.711 0.000 0.928 220 K CB -0.306 31.841 32.500 -0.589 0.000 0.713 220 K HN 0.102 nan 8.250 nan 0.000 0.442 221 F N 2.607 122.216 119.950 -0.568 0.000 2.091 221 F HA -0.283 4.243 4.527 -0.001 0.000 0.299 221 F C 2.333 177.958 175.800 -0.292 0.000 1.103 221 F CA 1.696 59.530 58.000 -0.276 0.000 1.228 221 F CB -0.092 38.863 39.000 -0.075 0.000 0.984 221 F HN 0.063 nan 8.300 nan 0.000 0.477 222 Q N 0.067 119.689 119.800 -0.297 0.000 2.050 222 Q HA -0.194 4.145 4.340 -0.002 0.000 0.202 222 Q C 2.365 178.227 176.000 -0.230 0.000 0.980 222 Q CA 1.945 57.573 55.803 -0.292 0.000 0.840 222 Q CB -0.377 28.133 28.738 -0.379 0.000 0.898 222 Q HN 0.471 nan 8.270 nan 0.000 0.424 223 L N -0.311 120.742 121.223 -0.284 0.000 2.042 223 L HA -0.207 4.132 4.340 -0.002 0.000 0.210 223 L C 2.226 179.071 176.870 -0.043 0.000 1.076 223 L CA 0.992 55.724 54.840 -0.180 0.000 0.749 223 L CB -0.442 41.477 42.059 -0.234 0.000 0.893 223 L HN 0.198 nan 8.230 nan 0.000 0.432 224 F N 0.162 120.035 119.950 -0.129 0.000 2.126 224 F HA -0.198 4.327 4.527 -0.003 0.000 0.299 224 F C 2.715 178.412 175.800 -0.171 0.000 1.096 224 F CA 0.981 58.889 58.000 -0.153 0.000 1.255 224 F CB -0.859 38.013 39.000 -0.214 0.000 0.997 224 F HN 0.092 nan 8.300 nan 0.000 0.479 225 E N 0.060 120.218 120.200 -0.070 0.000 2.072 225 E HA -0.146 4.203 4.350 -0.002 0.000 0.190 225 E C 2.134 178.733 176.600 -0.002 0.000 0.982 225 E CA 0.969 57.310 56.400 -0.097 0.000 0.803 225 E CB -0.426 29.158 29.700 -0.194 0.000 0.755 225 E HN 0.555 nan 8.360 nan 0.000 0.453 226 Q N -0.209 119.593 119.800 0.002 0.000 2.354 226 Q HA 0.042 4.381 4.340 -0.002 0.000 0.203 226 Q C 2.013 178.059 176.000 0.077 0.000 0.933 226 Q CA 0.486 56.310 55.803 0.036 0.000 0.901 226 Q CB 0.713 29.462 28.738 0.019 0.000 1.007 226 Q HN 0.061 nan 8.270 nan 0.000 0.495 227 V N 0.461 120.436 119.914 0.101 0.000 2.788 227 V HA 0.017 4.136 4.120 -0.002 0.000 0.241 227 V C 1.577 177.823 176.094 0.253 0.000 1.083 227 V CA 0.921 63.312 62.300 0.151 0.000 1.103 227 V CB 0.348 32.251 31.823 0.133 0.000 0.800 227 V HN 0.367 nan 8.190 nan 0.000 0.476 228 I N -2.442 118.262 120.570 0.223 0.000 3.817 228 I HA 0.542 4.710 4.170 -0.002 0.000 0.325 228 I C 1.364 177.577 176.117 0.160 0.000 1.550 228 I CA 0.505 61.938 61.300 0.222 0.000 1.100 228 I CB 0.224 38.279 38.000 0.090 0.000 1.216 228 I HN 0.055 nan 8.210 nan 0.000 0.481 229 G N 1.139 110.046 108.800 0.178 0.000 2.656 229 G HA2 0.292 4.251 3.960 -0.002 0.000 0.211 229 G HA3 0.292 4.251 3.960 -0.002 0.000 0.211 229 G C 0.678 175.739 174.900 0.269 0.000 1.137 229 G CA -0.220 44.963 45.100 0.139 0.000 0.802 229 G HN 0.230 nan 8.290 nan 0.000 0.527 230 R N -0.092 120.537 120.500 0.215 0.000 2.599 230 R HA 0.383 4.722 4.340 -0.002 0.000 0.295 230 R C 0.710 176.852 176.300 -0.264 0.000 0.963 230 R CA -0.642 55.499 56.100 0.068 0.000 0.883 230 R CB 2.177 32.496 30.300 0.032 0.000 1.171 230 R HN 0.040 nan 8.270 nan 0.000 0.450 231 K N 1.665 121.615 120.400 -0.749 0.000 2.032 231 K HA -0.218 4.101 4.320 -0.002 0.000 0.209 231 K C 0.949 177.311 176.600 -0.397 0.000 1.048 231 K CA 2.495 58.081 56.287 -1.169 0.000 0.927 231 K CB 0.113 32.070 32.500 -0.904 0.000 0.712 231 K HN 0.635 nan 8.250 nan 0.000 0.441 232 D N 0.344 120.614 120.400 -0.217 0.000 2.097 232 D HA -0.186 4.453 4.640 -0.002 0.000 0.197 232 D C 1.388 177.650 176.300 -0.063 0.000 0.984 232 D CA 1.346 55.281 54.000 -0.109 0.000 0.826 232 D CB -0.711 40.046 40.800 -0.070 0.000 0.973 232 D HN 0.194 nan 8.370 nan 0.000 0.460 233 D N -0.469 119.912 120.400 -0.032 0.000 2.117 233 D HA -0.106 4.533 4.640 -0.002 0.000 0.198 233 D C 1.688 178.008 176.300 0.033 0.000 0.982 233 D CA 0.477 54.483 54.000 0.009 0.000 0.828 233 D CB -0.620 40.203 40.800 0.038 0.000 0.967 233 D HN 0.228 nan 8.370 nan 0.000 0.464 234 F N 1.386 121.283 119.950 -0.090 0.000 2.095 234 F HA -0.173 4.353 4.527 -0.001 0.000 0.298 234 F C 2.017 177.785 175.800 -0.053 0.000 1.104 234 F CA 1.303 59.274 58.000 -0.048 0.000 1.232 234 F CB -0.357 38.622 39.000 -0.035 0.000 0.987 234 F HN -0.095 nan 8.300 nan 0.000 0.475 235 L N 0.188 121.294 121.223 -0.194 0.000 2.056 235 L HA -0.210 4.129 4.340 -0.002 0.000 0.207 235 L C 2.579 179.321 176.870 -0.214 0.000 1.078 235 L CA 1.797 56.480 54.840 -0.262 0.000 0.749 235 L CB -0.780 41.217 42.059 -0.103 0.000 0.901 235 L HN 0.149 nan 8.230 nan 0.000 0.433 236 K N 0.653 120.972 120.400 -0.135 0.000 2.057 236 K HA -0.163 4.156 4.320 -0.002 0.000 0.207 236 K C 2.084 178.617 176.600 -0.111 0.000 1.049 236 K CA 1.261 57.490 56.287 -0.096 0.000 0.931 236 K CB 0.003 32.470 32.500 -0.054 0.000 0.714 236 K HN 0.233 nan 8.250 nan 0.000 0.440 237 L N 0.134 121.279 121.223 -0.129 0.000 2.131 237 L HA -0.078 4.261 4.340 -0.002 0.000 0.206 237 L C 2.395 179.156 176.870 -0.182 0.000 1.087 237 L CA 0.779 55.551 54.840 -0.114 0.000 0.767 237 L CB -0.318 41.707 42.059 -0.057 0.000 0.917 237 L HN 0.155 nan 8.230 nan 0.000 0.441 238 S N -0.282 115.221 115.700 -0.328 0.000 2.383 238 S HA -0.160 4.309 4.470 -0.002 0.000 0.229 238 S C 1.812 176.306 174.600 -0.176 0.000 1.030 238 S CA 1.950 59.939 58.200 -0.352 0.000 1.002 238 S CB -0.335 62.471 63.200 -0.658 0.000 0.829 238 S HN 0.616 nan 8.310 nan 0.000 0.467 239 T N -0.326 114.145 114.554 -0.139 0.000 3.219 239 T HA 0.158 4.507 4.350 -0.002 0.000 0.249 239 T C 0.213 174.908 174.700 -0.009 0.000 1.099 239 T CA -0.301 61.789 62.100 -0.018 0.000 0.988 239 T CB -0.339 68.511 68.868 -0.030 0.000 0.999 239 T HN 0.202 nan 8.240 nan 0.000 0.550 240 N N 0.815 119.420 118.700 -0.158 0.000 2.443 240 N HA 0.272 5.011 4.740 -0.002 0.000 0.295 240 N C 0.910 175.972 175.510 -0.747 0.000 1.076 240 N CA -0.454 52.394 53.050 -0.335 0.000 0.919 240 N CB 1.825 40.194 38.487 -0.195 0.000 1.176 240 N HN 0.171 nan 8.380 nan 0.000 0.487 241 I N 2.532 122.359 120.570 -1.238 0.000 2.264 241 I HA -0.252 3.917 4.170 -0.002 0.000 0.248 241 I C 0.606 176.208 176.117 -0.859 0.000 1.111 241 I CA 1.653 61.897 61.300 -1.761 0.000 1.382 241 I CB 0.074 37.181 38.000 -1.489 0.000 1.060 241 I HN 0.474 nan 8.210 nan 0.000 0.418 242 F N 0.358 120.165 119.950 -0.238 0.000 2.383 242 F HA 0.273 4.800 4.527 -0.000 0.000 0.287 242 F C 2.515 178.343 175.800 0.046 0.000 1.069 242 F CA 0.689 58.674 58.000 -0.025 0.000 1.402 242 F CB -1.534 37.438 39.000 -0.048 0.000 1.116 242 F HN -0.023 nan 8.300 nan 0.000 0.549 243 G N 0.840 109.709 108.800 0.116 0.000 2.448 243 G HA2 -0.335 3.624 3.960 -0.002 0.000 0.219 243 G HA3 -0.335 3.624 3.960 -0.002 0.000 0.219 243 G C 1.333 176.252 174.900 0.032 0.000 1.127 243 G CA 1.203 46.349 45.100 0.075 0.000 0.766 243 G HN 0.527 nan 8.290 nan 0.000 0.552 244 N N -0.716 117.954 118.700 -0.049 0.000 2.223 244 N HA -0.176 4.563 4.740 -0.002 0.000 0.185 244 N C 1.762 177.206 175.510 -0.110 0.000 1.016 244 N CA 1.285 54.263 53.050 -0.120 0.000 0.863 244 N CB -0.570 37.813 38.487 -0.174 0.000 0.983 244 N HN 0.419 nan 8.380 nan 0.000 0.429 245 Y N -0.138 120.170 120.300 0.012 0.000 2.200 245 Y HA -0.030 4.519 4.550 -0.003 0.000 0.290 245 Y C 2.175 178.092 175.900 0.029 0.000 1.137 245 Y CA 0.827 58.944 58.100 0.028 0.000 1.163 245 Y CB -0.478 38.006 38.460 0.040 0.000 0.988 245 Y HN 0.142 nan 8.280 nan 0.000 0.518 246 L N -0.631 120.705 121.223 0.188 0.000 2.046 246 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 246 L C 2.191 179.119 176.870 0.098 0.000 1.077 246 L CA 1.335 56.245 54.840 0.117 0.000 0.747 246 L CB -0.843 41.275 42.059 0.098 0.000 0.896 246 L HN 0.040 nan 8.230 nan 0.000 0.432 247 V N -0.355 119.607 119.914 0.079 0.000 2.287 247 V HA -0.368 3.750 4.120 -0.002 0.000 0.248 247 V C 2.566 178.724 176.094 0.108 0.000 1.053 247 V CA 2.200 64.559 62.300 0.098 0.000 1.027 247 V CB -0.692 31.145 31.823 0.025 0.000 0.646 247 V HN 0.573 nan 8.190 nan 0.000 0.447 248 Q N -0.447 119.392 119.800 0.065 0.000 2.079 248 Q HA -0.160 4.179 4.340 -0.002 0.000 0.200 248 Q C 2.505 178.551 176.000 0.077 0.000 0.974 248 Q CA 1.844 57.683 55.803 0.059 0.000 0.840 248 Q CB -0.276 28.473 28.738 0.017 0.000 0.898 248 Q HN 0.597 nan 8.270 nan 0.000 0.430 249 S N 0.305 116.058 115.700 0.089 0.000 2.359 249 S HA -0.128 4.341 4.470 -0.002 0.000 0.224 249 S C 2.108 176.765 174.600 0.095 0.000 1.035 249 S CA 1.258 59.508 58.200 0.083 0.000 1.018 249 S CB -0.204 63.040 63.200 0.073 0.000 0.876 249 S HN 0.153 nan 8.310 nan 0.000 0.448 250 V N 1.871 121.853 119.914 0.113 0.000 2.453 250 V HA -0.095 4.024 4.120 -0.002 0.000 0.247 250 V C 2.011 178.205 176.094 0.166 0.000 1.048 250 V CA 1.208 63.606 62.300 0.163 0.000 1.049 250 V CB -0.651 31.276 31.823 0.174 0.000 0.672 250 V HN 0.439 nan 8.190 nan 0.000 0.457 251 I N 0.892 121.529 120.570 0.111 0.000 2.208 251 I HA -0.202 3.967 4.170 -0.002 0.000 0.245 251 I C 2.582 178.720 176.117 0.035 0.000 1.097 251 I CA 1.786 63.113 61.300 0.046 0.000 1.363 251 I CB -0.871 37.161 38.000 0.053 0.000 1.051 251 I HN 0.415 nan 8.210 nan 0.000 0.413 252 G N 1.099 109.938 108.800 0.065 0.000 2.418 252 G HA2 -0.205 3.754 3.960 -0.002 0.000 0.217 252 G HA3 -0.205 3.754 3.960 -0.002 0.000 0.217 252 G C 1.674 176.631 174.900 0.095 0.000 1.158 252 G CA 0.670 45.810 45.100 0.066 0.000 0.771 252 G HN 0.336 nan 8.290 nan 0.000 0.545 253 I N 0.700 121.355 120.570 0.142 0.000 2.252 253 I HA -0.153 4.016 4.170 -0.002 0.000 0.245 253 I C 2.991 179.278 176.117 0.283 0.000 1.102 253 I CA 1.204 62.633 61.300 0.216 0.000 1.385 253 I CB -0.231 37.910 38.000 0.235 0.000 1.064 253 I HN 0.256 nan 8.210 nan 0.000 0.414 254 S N 1.122 116.924 115.700 0.171 0.000 2.370 254 S HA -0.142 4.327 4.470 -0.002 0.000 0.226 254 S C 2.064 176.580 174.600 -0.139 0.000 1.033 254 S CA 1.380 59.397 58.200 -0.306 0.000 1.011 254 S CB -0.312 62.546 63.200 -0.570 0.000 0.852 254 S HN 0.349 nan 8.310 nan 0.000 0.457 255 L N 0.807 122.009 121.223 -0.036 0.000 2.201 255 L HA 0.017 4.356 4.340 -0.002 0.000 0.212 255 L C 2.630 179.641 176.870 0.234 0.000 1.105 255 L CA 1.052 55.953 54.840 0.102 0.000 0.775 255 L CB -0.457 41.636 42.059 0.058 0.000 0.913 255 L HN 0.413 nan 8.230 nan 0.000 0.440 256 A N -1.446 121.469 122.820 0.158 0.000 2.208 256 A HA 0.048 4.366 4.320 -0.002 0.000 0.209 256 A C 0.926 178.599 177.584 0.149 0.000 1.161 256 A CA 0.447 52.566 52.037 0.136 0.000 0.782 256 A CB -0.249 18.816 19.000 0.108 0.000 0.816 256 A HN 0.240 nan 8.150 nan 0.000 0.477 257 T N 1.772 116.454 114.554 0.213 0.000 2.929 257 T HA 0.190 4.539 4.350 -0.002 0.000 0.331 257 T C -0.050 174.781 174.700 0.217 0.000 1.120 257 T CA -0.525 61.709 62.100 0.224 0.000 0.973 257 T CB 0.113 69.193 68.868 0.354 0.000 1.036 257 T HN 0.270 nan 8.240 nan 0.000 0.502 258 N N 4.096 122.844 118.700 0.080 0.000 3.091 258 N HA 0.051 4.790 4.740 -0.002 0.000 0.301 258 N C 0.096 175.619 175.510 0.021 0.000 1.325 258 N CA -0.063 52.957 53.050 -0.049 0.000 1.143 258 N CB 0.394 38.779 38.487 -0.170 0.000 1.450 258 N HN 0.707 nan 8.380 nan 0.000 0.542 259 D N -1.069 119.401 120.400 0.116 0.000 2.478 259 D HA 0.018 4.657 4.640 -0.002 0.000 0.274 259 D C 0.763 177.129 176.300 0.111 0.000 1.234 259 D CA -0.509 53.558 54.000 0.112 0.000 1.069 259 D CB 0.483 41.378 40.800 0.158 0.000 1.113 259 D HN -0.142 nan 8.370 nan 0.000 0.571 260 D N -1.877 118.584 120.400 0.101 0.000 2.263 260 D HA -0.006 4.633 4.640 -0.002 0.000 0.208 260 D C 1.968 178.330 176.300 0.104 0.000 0.971 260 D CA 1.347 55.399 54.000 0.087 0.000 0.867 260 D CB -0.319 40.525 40.800 0.072 0.000 0.929 260 D HN 0.520 nan 8.370 nan 0.000 0.492 261 G N -1.318 107.560 108.800 0.130 0.000 2.813 261 G HA2 -0.195 3.763 3.960 -0.002 0.000 0.209 261 G HA3 -0.195 3.763 3.960 -0.002 0.000 0.209 261 G C 1.197 176.115 174.900 0.032 0.000 1.150 261 G CA 0.124 45.279 45.100 0.093 0.000 0.785 261 G HN 0.332 nan 8.290 nan 0.000 0.535 262 Y N 2.096 122.361 120.300 -0.059 0.000 2.053 262 Y HA -0.266 4.283 4.550 -0.001 0.000 0.277 262 Y C 2.962 178.788 175.900 -0.125 0.000 1.159 262 Y CA 2.588 60.621 58.100 -0.112 0.000 1.125 262 Y CB -0.391 38.028 38.460 -0.070 0.000 0.969 262 Y HN 0.205 nan 8.280 nan 0.000 0.492 263 T N 0.069 114.686 114.554 0.105 0.000 2.684 263 T HA -0.225 4.124 4.350 -0.002 0.000 0.267 263 T C 1.784 176.401 174.700 -0.139 0.000 1.036 263 T CA 1.856 63.956 62.100 0.000 0.000 1.148 263 T CB -0.316 68.588 68.868 0.061 0.000 0.863 263 T HN 0.120 nan 8.240 nan 0.000 0.436 264 K N 0.972 121.303 120.400 -0.116 0.000 2.057 264 K HA 0.024 4.343 4.320 -0.002 0.000 0.207 264 K C 2.484 178.935 176.600 -0.248 0.000 1.049 264 K CA 1.129 57.327 56.287 -0.149 0.000 0.931 264 K CB -0.067 32.376 32.500 -0.095 0.000 0.714 264 K HN 0.196 nan 8.250 nan 0.000 0.440 265 R N -0.089 120.231 120.500 -0.300 0.000 2.091 265 R HA -0.134 4.205 4.340 -0.002 0.000 0.238 265 R C 2.195 178.223 176.300 -0.455 0.000 1.136 265 R CA 1.520 57.377 56.100 -0.405 0.000 0.959 265 R CB -0.214 29.777 30.300 -0.515 0.000 0.856 265 R HN 0.303 nan 8.270 nan 0.000 0.437 266 Q N 0.276 119.792 119.800 -0.474 0.000 2.187 266 Q HA -0.140 4.199 4.340 -0.002 0.000 0.199 266 Q C 1.833 177.630 176.000 -0.338 0.000 0.957 266 Q CA 1.113 56.655 55.803 -0.435 0.000 0.857 266 Q CB -0.102 28.342 28.738 -0.490 0.000 0.929 266 Q HN 0.332 nan 8.270 nan 0.000 0.453 267 E N 1.920 121.941 120.200 -0.298 0.000 2.072 267 E HA -0.165 4.184 4.350 -0.002 0.000 0.191 267 E C 1.962 178.358 176.600 -0.339 0.000 0.985 267 E CA 1.399 57.650 56.400 -0.248 0.000 0.801 267 E CB -0.024 29.565 29.700 -0.185 0.000 0.750 267 E HN 0.276 nan 8.360 nan 0.000 0.452 268 K N -0.133 119.996 120.400 -0.452 0.000 2.057 268 K HA -0.172 4.147 4.320 -0.002 0.000 0.207 268 K C 2.158 178.137 176.600 -1.036 0.000 1.049 268 K CA 1.397 57.233 56.287 -0.751 0.000 0.931 268 K CB -0.291 31.757 32.500 -0.753 0.000 0.714 268 K HN 0.256 nan 8.250 nan 0.000 0.440 269 L N 2.093 122.869 121.223 -0.744 0.000 2.046 269 L HA -0.170 4.168 4.340 -0.002 0.000 0.208 269 L C 2.426 179.066 176.870 -0.383 0.000 1.077 269 L CA 1.824 56.288 54.840 -0.626 0.000 0.747 269 L CB -0.515 41.285 42.059 -0.432 0.000 0.896 269 L HN 0.160 nan 8.230 nan 0.000 0.432 270 K N -0.671 119.553 120.400 -0.293 0.000 2.063 270 K HA -0.210 4.108 4.320 -0.002 0.000 0.208 270 K C 1.866 178.393 176.600 -0.122 0.000 1.048 270 K CA 1.696 57.885 56.287 -0.163 0.000 0.928 270 K CB -0.138 32.278 32.500 -0.140 0.000 0.713 270 K HN 0.414 nan 8.250 nan 0.000 0.442 271 N N 0.374 118.962 118.700 -0.186 0.000 2.142 271 N HA -0.124 4.615 4.740 -0.002 0.000 0.186 271 N C 1.746 177.303 175.510 0.080 0.000 1.023 271 N CA 1.022 54.022 53.050 -0.084 0.000 0.852 271 N CB -0.420 37.988 38.487 -0.130 0.000 0.998 271 N HN 0.114 nan 8.380 nan 0.000 0.424 272 F N 1.544 121.414 119.950 -0.133 0.000 2.069 272 F HA -0.030 4.497 4.527 -0.000 0.000 0.298 272 F C 2.357 178.171 175.800 0.023 0.000 1.113 272 F CA 0.345 58.288 58.000 -0.095 0.000 1.214 272 F CB -1.069 37.734 39.000 -0.329 0.000 0.978 272 F HN -0.020 nan 8.300 nan 0.000 0.474 273 I N -0.980 119.721 120.570 0.219 0.000 2.202 273 I HA -0.273 3.896 4.170 -0.002 0.000 0.242 273 I C 2.445 178.629 176.117 0.111 0.000 1.091 273 I CA 1.209 62.628 61.300 0.199 0.000 1.368 273 I CB -0.645 37.448 38.000 0.155 0.000 1.058 273 I HN 0.003 nan 8.210 nan 0.000 0.410 274 S N 0.666 116.406 115.700 0.066 0.000 2.370 274 S HA -0.202 4.267 4.470 -0.002 0.000 0.226 274 S C 2.151 176.776 174.600 0.041 0.000 1.033 274 S CA 1.871 60.093 58.200 0.037 0.000 1.011 274 S CB -0.376 62.831 63.200 0.012 0.000 0.852 274 S HN 0.637 nan 8.310 nan 0.000 0.457 275 S N 0.407 116.145 115.700 0.063 0.000 2.447 275 S HA 0.003 4.472 4.470 -0.002 0.000 0.233 275 S C 1.211 175.838 174.600 0.045 0.000 1.006 275 S CA 0.655 58.887 58.200 0.054 0.000 0.957 275 S CB -0.071 63.174 63.200 0.075 0.000 0.773 275 S HN 0.323 nan 8.310 nan 0.000 0.507 276 Q N -0.415 119.421 119.800 0.061 0.000 2.115 276 Q HA 0.388 4.727 4.340 -0.002 0.000 0.249 276 Q C 0.775 176.795 176.000 0.032 0.000 0.830 276 Q CA -0.183 55.646 55.803 0.043 0.000 1.104 276 Q CB 0.496 29.268 28.738 0.055 0.000 1.207 276 Q HN 0.530 nan 8.270 nan 0.000 0.464 277 M N 0.442 120.059 119.600 0.027 0.000 2.073 277 M HA -0.157 4.322 4.480 -0.002 0.000 0.258 277 M C 1.674 177.971 176.300 -0.005 0.000 1.070 277 M CA 2.137 57.447 55.300 0.017 0.000 1.103 277 M CB -0.505 32.102 32.600 0.012 0.000 1.321 277 M HN 0.092 nan 8.290 nan 0.000 0.405 278 T N 0.503 115.048 114.554 -0.015 0.000 2.708 278 T HA -0.144 4.205 4.350 -0.002 0.000 0.266 278 T C 1.468 176.148 174.700 -0.035 0.000 1.037 278 T CA 1.684 63.766 62.100 -0.031 0.000 1.146 278 T CB -0.560 68.289 68.868 -0.032 0.000 0.865 278 T HN 0.417 nan 8.240 nan 0.000 0.435 279 D N 0.940 121.324 120.400 -0.026 0.000 2.117 279 D HA -0.022 4.616 4.640 -0.002 0.000 0.197 279 D C 2.095 178.371 176.300 -0.039 0.000 0.987 279 D CA 1.032 55.013 54.000 -0.032 0.000 0.829 279 D CB -0.281 40.505 40.800 -0.024 0.000 0.961 279 D HN 0.388 nan 8.370 nan 0.000 0.460 280 M N -0.089 119.494 119.600 -0.028 0.000 2.132 280 M HA -0.133 4.346 4.480 -0.002 0.000 0.263 280 M C 2.480 178.748 176.300 -0.053 0.000 1.065 280 M CA 0.849 56.128 55.300 -0.035 0.000 1.122 280 M CB -0.214 32.383 32.600 -0.006 0.000 1.365 280 M HN 0.087 nan 8.290 nan 0.000 0.411 281 C N 0.177 119.447 119.300 -0.050 0.000 2.425 281 C HA -0.114 4.345 4.460 -0.002 0.000 0.277 281 C C 2.508 177.443 174.990 -0.091 0.000 1.280 281 C CA 0.495 59.473 59.018 -0.067 0.000 1.744 281 C CB -0.955 26.746 27.740 -0.065 0.000 1.989 281 C HN 0.452 nan 8.230 nan 0.000 0.491 282 L N 0.644 121.814 121.223 -0.088 0.000 2.395 282 L HA 0.126 4.464 4.340 -0.002 0.000 0.218 282 L C 0.607 177.402 176.870 -0.124 0.000 1.130 282 L CA 1.275 56.053 54.840 -0.104 0.000 0.826 282 L CB -1.264 40.745 42.059 -0.083 0.000 0.941 282 L HN 0.361 nan 8.230 nan 0.000 0.451 283 D N -0.828 119.501 120.400 -0.118 0.000 2.304 283 D HA 0.002 4.641 4.640 -0.002 0.000 0.250 283 D C 1.372 177.536 176.300 -0.228 0.000 1.107 283 D CA 0.027 53.941 54.000 -0.143 0.000 0.885 283 D CB 1.054 41.802 40.800 -0.088 0.000 1.192 283 D HN -0.063 nan 8.370 nan 0.000 0.436 284 K N 2.590 122.761 120.400 -0.381 0.000 2.113 284 K HA -0.184 4.134 4.320 -0.002 0.000 0.208 284 K C 0.886 177.099 176.600 -0.646 0.000 1.047 284 K CA 1.474 57.397 56.287 -0.607 0.000 0.928 284 K CB -0.029 31.916 32.500 -0.925 0.000 0.716 284 K HN 0.500 nan 8.250 nan 0.000 0.446 285 F N -0.370 119.496 119.950 -0.139 0.000 2.383 285 F HA 0.243 4.767 4.527 -0.005 0.000 0.287 285 F C 2.299 177.993 175.800 -0.177 0.000 1.069 285 F CA 0.458 58.356 58.000 -0.170 0.000 1.402 285 F CB -0.604 38.293 39.000 -0.173 0.000 1.116 285 F HN -0.006 nan 8.300 nan 0.000 0.549 286 A N -0.030 122.786 122.820 -0.006 0.000 2.067 286 A HA -0.164 4.154 4.320 -0.002 0.000 0.219 286 A C 2.234 179.774 177.584 -0.073 0.000 1.158 286 A CA 1.372 53.369 52.037 -0.066 0.000 0.661 286 A CB -1.558 17.392 19.000 -0.082 0.000 0.801 286 A HN 0.641 nan 8.150 nan 0.000 0.452 287 C N -0.875 118.371 119.300 -0.092 0.000 2.432 287 C HA 0.023 4.482 4.460 -0.002 0.000 0.280 287 C C 2.491 177.430 174.990 -0.084 0.000 1.353 287 C CA 0.641 59.607 59.018 -0.088 0.000 1.766 287 C CB -1.157 26.519 27.740 -0.107 0.000 1.924 287 C HN 0.514 nan 8.230 nan 0.000 0.509 288 R N 1.331 121.771 120.500 -0.101 0.000 2.092 288 R HA 0.021 4.359 4.340 -0.002 0.000 0.231 288 R C 2.341 178.591 176.300 -0.084 0.000 1.119 288 R CA 1.300 57.335 56.100 -0.110 0.000 0.970 288 R CB -1.169 29.037 30.300 -0.157 0.000 0.864 288 R HN 0.571 nan 8.270 nan 0.000 0.440 289 V N 1.899 121.770 119.914 -0.072 0.000 2.343 289 V HA -0.218 3.901 4.120 -0.002 0.000 0.247 289 V C 2.472 178.572 176.094 0.010 0.000 1.051 289 V CA 1.380 63.664 62.300 -0.028 0.000 1.036 289 V CB -0.421 31.380 31.823 -0.037 0.000 0.654 289 V HN 0.119 nan 8.190 nan 0.000 0.451 290 I N -0.016 120.553 120.570 -0.002 0.000 2.142 290 I HA -0.274 3.894 4.170 -0.002 0.000 0.240 290 I C 2.613 178.724 176.117 -0.009 0.000 1.078 290 I CA 1.747 63.051 61.300 0.007 0.000 1.343 290 I CB -1.381 36.613 38.000 -0.010 0.000 1.046 290 I HN 0.429 nan 8.210 nan 0.000 0.405 291 Q N 0.291 120.073 119.800 -0.030 0.000 2.096 291 Q HA -0.167 4.171 4.340 -0.002 0.000 0.204 291 Q C 2.465 178.450 176.000 -0.024 0.000 0.982 291 Q CA 2.036 57.818 55.803 -0.035 0.000 0.850 291 Q CB -0.168 28.541 28.738 -0.048 0.000 0.901 291 Q HN 0.409 nan 8.270 nan 0.000 0.422 292 S N 0.415 116.103 115.700 -0.020 0.000 2.368 292 S HA -0.132 4.337 4.470 -0.002 0.000 0.225 292 S C 2.135 176.737 174.600 0.003 0.000 1.030 292 S CA 1.277 59.472 58.200 -0.008 0.000 0.999 292 S CB -0.162 63.035 63.200 -0.005 0.000 0.844 292 S HN 0.288 nan 8.310 nan 0.000 0.459 293 S N 1.771 117.477 115.700 0.010 0.000 2.368 293 S HA 0.027 4.496 4.470 -0.002 0.000 0.225 293 S C 1.810 176.412 174.600 0.003 0.000 1.030 293 S CA 0.884 59.090 58.200 0.011 0.000 0.999 293 S CB -0.443 62.773 63.200 0.026 0.000 0.844 293 S HN 0.352 nan 8.310 nan 0.000 0.459 294 L N 1.549 122.773 121.223 0.000 0.000 2.079 294 L HA -0.200 4.138 4.340 -0.002 0.000 0.210 294 L C 2.769 179.640 176.870 0.002 0.000 1.081 294 L CA 1.485 56.325 54.840 -0.001 0.000 0.752 294 L CB -0.524 41.527 42.059 -0.014 0.000 0.896 294 L HN 0.516 nan 8.230 nan 0.000 0.433 295 Q N -1.848 117.952 119.800 -0.001 0.000 2.402 295 Q HA -0.000 4.338 4.340 -0.002 0.000 0.206 295 Q C 1.207 177.213 176.000 0.011 0.000 0.919 295 Q CA 0.501 56.306 55.803 0.004 0.000 0.923 295 Q CB 0.141 28.878 28.738 -0.002 0.000 1.048 295 Q HN 0.403 nan 8.270 nan 0.000 0.515 296 N N 0.043 118.749 118.700 0.011 0.000 2.463 296 N HA 0.191 4.930 4.740 -0.002 0.000 0.183 296 N C 0.393 175.914 175.510 0.017 0.000 1.064 296 N CA 0.286 53.346 53.050 0.017 0.000 0.879 296 N CB 0.325 38.822 38.487 0.017 0.000 1.148 296 N HN 0.197 nan 8.380 nan 0.000 0.451 297 M N 1.296 120.899 119.600 0.005 0.000 2.207 297 M HA 0.027 4.506 4.480 -0.002 0.000 0.311 297 M C -0.147 176.163 176.300 0.018 0.000 1.127 297 M CA -0.014 55.283 55.300 -0.005 0.000 1.181 297 M CB 0.359 32.942 32.600 -0.028 0.000 1.409 297 M HN -0.076 nan 8.290 nan 0.000 0.461 298 D N 1.725 122.143 120.400 0.031 0.000 2.525 298 D HA -0.058 4.581 4.640 -0.002 0.000 0.235 298 D C 0.789 177.106 176.300 0.028 0.000 1.137 298 D CA -0.002 54.026 54.000 0.047 0.000 0.868 298 D CB 0.642 41.485 40.800 0.072 0.000 1.180 298 D HN 0.431 nan 8.370 nan 0.000 0.465 299 L N 2.911 124.153 121.223 0.031 0.000 2.042 299 L HA -0.228 4.111 4.340 -0.002 0.000 0.210 299 L C 2.068 178.955 176.870 0.029 0.000 1.076 299 L CA 1.790 56.649 54.840 0.032 0.000 0.749 299 L CB -0.684 41.395 42.059 0.035 0.000 0.893 299 L HN 0.299 nan 8.230 nan 0.000 0.432 300 S N -0.654 115.061 115.700 0.024 0.000 2.383 300 S HA -0.173 4.296 4.470 -0.002 0.000 0.229 300 S C 1.831 176.436 174.600 0.009 0.000 1.030 300 S CA 1.649 59.860 58.200 0.018 0.000 1.002 300 S CB -0.384 62.825 63.200 0.015 0.000 0.829 300 S HN 0.354 nan 8.310 nan 0.000 0.467 301 L N 1.159 122.382 121.223 0.000 0.000 2.131 301 L HA 0.114 4.453 4.340 -0.002 0.000 0.206 301 L C 2.561 179.425 176.870 -0.009 0.000 1.087 301 L CA 1.337 56.166 54.840 -0.019 0.000 0.767 301 L CB -0.938 41.092 42.059 -0.048 0.000 0.917 301 L HN 0.270 nan 8.230 nan 0.000 0.441 302 A N -1.282 121.541 122.820 0.004 0.000 1.940 302 A HA -0.254 4.065 4.320 -0.002 0.000 0.219 302 A C 2.430 180.035 177.584 0.035 0.000 1.176 302 A CA 1.930 53.977 52.037 0.016 0.000 0.631 302 A CB -1.363 17.649 19.000 0.021 0.000 0.814 302 A HN 0.543 nan 8.150 nan 0.000 0.446 303 C N -0.377 118.950 119.300 0.044 0.000 2.413 303 C HA -0.076 4.383 4.460 -0.002 0.000 0.277 303 C C 2.684 177.708 174.990 0.057 0.000 1.265 303 C CA 1.170 60.228 59.018 0.066 0.000 1.752 303 C CB -0.783 26.993 27.740 0.060 0.000 1.998 303 C HN 0.503 nan 8.230 nan 0.000 0.489 304 K N 0.957 121.373 120.400 0.027 0.000 2.097 304 K HA -0.029 4.290 4.320 -0.002 0.000 0.206 304 K C 1.858 178.468 176.600 0.018 0.000 1.049 304 K CA 1.089 57.383 56.287 0.012 0.000 0.933 304 K CB -0.702 31.791 32.500 -0.010 0.000 0.717 304 K HN 0.544 nan 8.250 nan 0.000 0.442 305 L N 0.654 121.889 121.223 0.020 0.000 2.042 305 L HA -0.187 4.151 4.340 -0.002 0.000 0.210 305 L C 2.423 179.323 176.870 0.050 0.000 1.076 305 L CA 1.049 55.905 54.840 0.026 0.000 0.749 305 L CB -0.772 41.300 42.059 0.022 0.000 0.893 305 L HN -0.099 nan 8.230 nan 0.000 0.432 306 V N -0.343 119.619 119.914 0.081 0.000 2.407 306 V HA -0.319 3.800 4.120 -0.002 0.000 0.248 306 V C 2.462 178.665 176.094 0.181 0.000 1.055 306 V CA 1.832 64.221 62.300 0.149 0.000 1.049 306 V CB -0.578 31.365 31.823 0.200 0.000 0.662 306 V HN 0.529 nan 8.190 nan 0.000 0.455 307 Q N 0.036 119.894 119.800 0.097 0.000 2.226 307 Q HA -0.166 4.173 4.340 -0.002 0.000 0.204 307 Q C 2.009 177.980 176.000 -0.049 0.000 0.975 307 Q CA 1.612 57.416 55.803 0.001 0.000 0.866 307 Q CB -0.207 28.523 28.738 -0.013 0.000 0.915 307 Q HN 0.664 nan 8.270 nan 0.000 0.440 308 A N -0.017 122.801 122.820 -0.004 0.000 2.238 308 A HA 0.144 4.463 4.320 -0.002 0.000 0.208 308 A C 0.597 178.175 177.584 -0.009 0.000 1.177 308 A CA -0.151 51.877 52.037 -0.015 0.000 0.804 308 A CB -0.134 18.867 19.000 0.002 0.000 0.823 308 A HN 0.320 nan 8.150 nan 0.000 0.482 309 L N 1.446 122.688 121.223 0.032 0.000 2.485 309 L HA 0.155 4.494 4.340 -0.002 0.000 0.275 309 L C -1.933 174.927 176.870 -0.016 0.000 1.207 309 L CA -1.588 53.281 54.840 0.048 0.000 0.855 309 L CB 0.303 42.471 42.059 0.183 0.000 1.114 309 L HN 0.129 nan 8.230 nan 0.000 0.485 310 P HA 0.116 nan 4.420 nan 0.000 0.272 310 P C -0.492 176.749 177.300 -0.098 0.000 1.230 310 P CA -0.327 62.730 63.100 -0.071 0.000 0.788 310 P CB 0.591 32.249 31.700 -0.071 0.000 0.949 311 R N 0.291 120.740 120.500 -0.085 0.000 2.535 311 R HA 0.213 4.552 4.340 -0.002 0.000 0.323 311 R C 0.121 176.470 176.300 0.081 0.000 0.979 311 R CA 0.016 56.087 56.100 -0.048 0.000 1.120 311 R CB -0.494 29.796 30.300 -0.017 0.000 1.306 311 R HN 0.578 nan 8.270 nan 0.000 0.540 312 D N -0.624 119.802 120.400 0.044 0.000 2.577 312 D HA 0.304 4.943 4.640 -0.002 0.000 0.248 312 D C 1.137 177.523 176.300 0.144 0.000 1.181 312 D CA -0.330 53.763 54.000 0.154 0.000 1.083 312 D CB -0.291 40.562 40.800 0.089 0.000 1.198 312 D HN -0.179 nan 8.370 nan 0.000 0.626 313 A N -0.660 122.236 122.820 0.126 0.000 2.024 313 A HA -0.202 4.117 4.320 -0.002 0.000 0.220 313 A C 2.078 179.683 177.584 0.036 0.000 1.164 313 A CA 1.466 53.563 52.037 0.101 0.000 0.643 313 A CB -0.838 18.209 19.000 0.078 0.000 0.806 313 A HN 0.466 nan 8.150 nan 0.000 0.451 314 R N -1.333 119.166 120.500 -0.003 0.000 2.152 314 R HA -0.066 4.273 4.340 -0.002 0.000 0.232 314 R C 1.917 178.163 176.300 -0.091 0.000 1.117 314 R CA 1.147 57.224 56.100 -0.039 0.000 0.981 314 R CB -0.414 29.862 30.300 -0.040 0.000 0.870 314 R HN 0.483 nan 8.270 nan 0.000 0.451 315 L N 0.984 122.104 121.223 -0.172 0.000 2.156 315 L HA -0.056 4.283 4.340 -0.002 0.000 0.208 315 L C 1.831 178.574 176.870 -0.212 0.000 1.095 315 L CA 1.466 56.110 54.840 -0.327 0.000 0.770 315 L CB -0.129 41.449 42.059 -0.802 0.000 0.914 315 L HN 0.101 nan 8.230 nan 0.000 0.439 316 I N -0.487 120.052 120.570 -0.050 0.000 2.179 316 I HA -0.301 3.867 4.170 -0.002 0.000 0.242 316 I C 2.602 178.712 176.117 -0.013 0.000 1.088 316 I CA 1.186 62.510 61.300 0.039 0.000 1.357 316 I CB -0.778 37.266 38.000 0.074 0.000 1.051 316 I HN 0.326 nan 8.210 nan 0.000 0.409 317 A N 1.162 123.966 122.820 -0.025 0.000 1.917 317 A HA -0.216 4.102 4.320 -0.002 0.000 0.219 317 A C 2.314 179.858 177.584 -0.066 0.000 1.182 317 A CA 1.720 53.734 52.037 -0.037 0.000 0.633 317 A CB -0.884 18.094 19.000 -0.035 0.000 0.819 317 A HN 0.406 nan 8.150 nan 0.000 0.448 318 I N -0.826 119.692 120.570 -0.087 0.000 2.202 318 I HA -0.310 3.858 4.170 -0.002 0.000 0.242 318 I C 2.479 178.525 176.117 -0.119 0.000 1.091 318 I CA 1.202 62.436 61.300 -0.109 0.000 1.368 318 I CB -0.441 37.488 38.000 -0.119 0.000 1.058 318 I HN 0.384 nan 8.210 nan 0.000 0.410 319 C N 0.120 119.358 119.300 -0.104 0.000 2.411 319 C HA -0.094 4.365 4.460 -0.002 0.000 0.279 319 C C 2.528 177.474 174.990 -0.074 0.000 1.288 319 C CA 1.045 60.007 59.018 -0.094 0.000 1.764 319 C CB -0.908 26.800 27.740 -0.055 0.000 1.974 319 C HN 0.572 nan 8.230 nan 0.000 0.498 320 V N -1.612 118.273 119.914 -0.048 0.000 3.621 320 V HA 0.226 4.345 4.120 -0.002 0.000 0.285 320 V C 0.072 176.159 176.094 -0.011 0.000 1.346 320 V CA 0.312 62.611 62.300 -0.001 0.000 1.104 320 V CB -0.591 31.236 31.823 0.007 0.000 0.913 320 V HN 0.362 nan 8.190 nan 0.000 0.432 321 D N 0.588 120.915 120.400 -0.121 0.000 2.304 321 D HA 0.124 4.763 4.640 -0.002 0.000 0.250 321 D C 1.279 177.289 176.300 -0.483 0.000 1.107 321 D CA 0.085 53.958 54.000 -0.212 0.000 0.885 321 D CB 1.488 42.182 40.800 -0.176 0.000 1.192 321 D HN 0.301 nan 8.370 nan 0.000 0.436 322 Q N 2.726 122.132 119.800 -0.657 0.000 2.181 322 Q HA -0.228 4.111 4.340 -0.002 0.000 0.205 322 Q C 0.568 176.242 176.000 -0.543 0.000 0.980 322 Q CA 1.460 56.629 55.803 -1.056 0.000 0.862 322 Q CB 0.168 28.553 28.738 -0.587 0.000 0.905 322 Q HN 0.521 nan 8.270 nan 0.000 0.429 323 N N -0.220 118.289 118.700 -0.320 0.000 2.333 323 N HA 0.017 4.755 4.740 -0.002 0.000 0.183 323 N C 1.567 177.009 175.510 -0.114 0.000 1.030 323 N CA 1.117 54.069 53.050 -0.162 0.000 0.867 323 N CB -0.450 37.918 38.487 -0.199 0.000 1.027 323 N HN 0.241 nan 8.380 nan 0.000 0.435 324 A N 2.595 125.312 122.820 -0.173 0.000 2.067 324 A HA -0.138 4.181 4.320 -0.002 0.000 0.219 324 A C 1.899 179.379 177.584 -0.172 0.000 1.158 324 A CA 1.222 53.172 52.037 -0.145 0.000 0.661 324 A CB -0.789 18.129 19.000 -0.137 0.000 0.801 324 A HN 0.536 nan 8.150 nan 0.000 0.452 325 N N -0.373 118.171 118.700 -0.260 0.000 2.205 325 N HA -0.256 4.483 4.740 -0.002 0.000 0.186 325 N C 1.271 176.585 175.510 -0.327 0.000 1.015 325 N CA 1.654 54.521 53.050 -0.305 0.000 0.862 325 N CB -0.845 37.428 38.487 -0.357 0.000 0.986 325 N HN 0.659 nan 8.380 nan 0.000 0.429 326 H N 0.247 119.217 119.070 -0.166 0.000 2.457 326 H HA 0.058 4.612 4.556 -0.003 0.000 0.294 326 H C 2.214 177.455 175.328 -0.144 0.000 1.064 326 H CA 0.783 56.743 56.048 -0.147 0.000 1.330 326 H CB 0.211 29.888 29.762 -0.141 0.000 1.395 326 H HN 0.126 nan 8.280 nan 0.000 0.541 327 V N 1.345 121.230 119.914 -0.049 0.000 2.307 327 V HA -0.209 3.910 4.120 -0.002 0.000 0.245 327 V C 2.562 178.575 176.094 -0.136 0.000 1.045 327 V CA 1.105 63.356 62.300 -0.081 0.000 1.024 327 V CB -0.323 31.452 31.823 -0.080 0.000 0.651 327 V HN 0.264 nan 8.190 nan 0.000 0.449 328 I N 0.059 120.526 120.570 -0.172 0.000 2.226 328 I HA -0.255 3.914 4.170 -0.002 0.000 0.245 328 I C 2.584 178.525 176.117 -0.293 0.000 1.100 328 I CA 1.557 62.714 61.300 -0.238 0.000 1.374 328 I CB -1.487 36.374 38.000 -0.232 0.000 1.057 328 I HN 0.455 nan 8.210 nan 0.000 0.413 329 Q N 0.330 119.990 119.800 -0.234 0.000 2.124 329 Q HA -0.250 4.088 4.340 -0.002 0.000 0.202 329 Q C 2.207 178.085 176.000 -0.203 0.000 0.977 329 Q CA 1.494 57.164 55.803 -0.220 0.000 0.850 329 Q CB -0.164 28.485 28.738 -0.149 0.000 0.901 329 Q HN 0.292 nan 8.270 nan 0.000 0.429 330 K N 0.779 121.087 120.400 -0.153 0.000 2.057 330 K HA -0.102 4.217 4.320 -0.002 0.000 0.206 330 K C 1.865 178.355 176.600 -0.182 0.000 1.050 330 K CA 0.943 57.153 56.287 -0.128 0.000 0.935 330 K CB -0.394 32.057 32.500 -0.080 0.000 0.715 330 K HN -0.011 nan 8.250 nan 0.000 0.439 331 V N 0.204 119.972 119.914 -0.244 0.000 2.252 331 V HA -0.265 3.854 4.120 -0.002 0.000 0.249 331 V C 2.267 178.029 176.094 -0.552 0.000 1.056 331 V CA 1.947 64.058 62.300 -0.316 0.000 1.022 331 V CB -0.450 31.169 31.823 -0.341 0.000 0.641 331 V HN 0.164 nan 8.190 nan 0.000 0.445 332 V N 0.168 119.601 119.914 -0.802 0.000 2.392 332 V HA -0.281 3.838 4.120 -0.002 0.000 0.249 332 V C 2.609 178.491 176.094 -0.354 0.000 1.059 332 V CA 2.066 63.755 62.300 -1.019 0.000 1.051 332 V CB -1.114 30.175 31.823 -0.889 0.000 0.658 332 V HN 0.582 nan 8.190 nan 0.000 0.455 333 A N 0.114 122.800 122.820 -0.225 0.000 1.897 333 A HA -0.043 4.276 4.320 -0.002 0.000 0.215 333 A C 2.089 179.662 177.584 -0.019 0.000 1.181 333 A CA 1.948 53.933 52.037 -0.085 0.000 0.620 333 A CB -0.254 18.700 19.000 -0.077 0.000 0.821 333 A HN 0.820 nan 8.150 nan 0.000 0.443 334 V N -3.944 115.955 119.914 -0.025 0.000 3.477 334 V HA 0.440 4.559 4.120 -0.002 0.000 0.297 334 V C -0.123 176.010 176.094 0.065 0.000 1.433 334 V CA -0.534 61.778 62.300 0.020 0.000 1.052 334 V CB -0.029 31.795 31.823 0.002 0.000 0.895 334 V HN 0.197 nan 8.190 nan 0.000 0.438 335 I N 1.575 122.216 120.570 0.118 0.000 2.509 335 I HA 0.610 4.778 4.170 -0.002 0.000 0.293 335 I C -2.727 173.607 176.117 0.362 0.000 1.020 335 I CA -2.471 58.955 61.300 0.209 0.000 1.088 335 I CB 1.677 39.817 38.000 0.232 0.000 1.267 335 I HN 0.029 nan 8.210 nan 0.000 0.430 336 P HA 0.053 nan 4.420 nan 0.000 0.269 336 P C 0.941 178.216 177.300 -0.041 0.000 1.209 336 P CA -0.328 62.843 63.100 0.120 0.000 0.776 336 P CB 0.798 32.523 31.700 0.042 0.000 0.876 337 L N 3.747 124.796 121.223 -0.289 0.000 2.081 337 L HA -0.236 4.103 4.340 -0.002 0.000 0.212 337 L C 2.041 178.448 176.870 -0.773 0.000 1.080 337 L CA 2.138 56.383 54.840 -0.993 0.000 0.754 337 L CB -1.065 40.572 42.059 -0.703 0.000 0.893 337 L HN 0.200 nan 8.230 nan 0.000 0.433 338 K N 0.299 120.493 120.400 -0.345 0.000 2.113 338 K HA -0.193 4.126 4.320 -0.002 0.000 0.208 338 K C 1.827 178.359 176.600 -0.113 0.000 1.047 338 K CA 1.929 58.100 56.287 -0.194 0.000 0.928 338 K CB -0.547 31.897 32.500 -0.093 0.000 0.716 338 K HN 0.579 nan 8.250 nan 0.000 0.446 339 N N -0.160 118.501 118.700 -0.064 0.000 2.244 339 N HA -0.115 4.624 4.740 -0.002 0.000 0.183 339 N C 0.974 176.642 175.510 0.263 0.000 1.016 339 N CA 1.482 54.605 53.050 0.122 0.000 0.866 339 N CB -0.072 38.525 38.487 0.183 0.000 0.980 339 N HN 0.582 nan 8.380 nan 0.000 0.430 340 W N 0.797 122.108 121.300 0.019 0.000 2.846 340 W HA 0.399 5.058 4.660 -0.002 0.000 0.391 340 W C 0.903 177.256 176.519 -0.277 0.000 1.011 340 W CA -0.417 56.797 57.345 -0.218 0.000 1.832 340 W CB -0.665 28.646 29.460 -0.249 0.000 1.151 340 W HN -0.025 nan 8.180 nan 0.000 0.582 341 E N 1.859 121.898 120.200 -0.268 0.000 2.160 341 E HA -0.258 4.091 4.350 -0.002 0.000 0.195 341 E C 1.916 178.508 176.600 -0.014 0.000 0.991 341 E CA 2.389 58.661 56.400 -0.214 0.000 0.810 341 E CB -0.570 29.027 29.700 -0.171 0.000 0.742 341 E HN 0.339 nan 8.360 nan 0.000 0.466 342 F N -0.319 119.664 119.950 0.055 0.000 2.250 342 F HA -0.109 4.417 4.527 -0.003 0.000 0.301 342 F C 1.753 177.651 175.800 0.164 0.000 1.077 342 F CA 0.789 58.847 58.000 0.097 0.000 1.348 342 F CB -0.413 38.632 39.000 0.075 0.000 1.040 342 F HN -0.047 nan 8.300 nan 0.000 0.509 343 I N 0.351 120.573 120.570 -0.581 0.000 2.286 343 I HA -0.200 3.969 4.170 -0.002 0.000 0.245 343 I C 2.388 178.542 176.117 0.061 0.000 1.104 343 I CA 0.898 62.019 61.300 -0.298 0.000 1.397 343 I CB -0.554 37.211 38.000 -0.391 0.000 1.072 343 I HN 0.090 nan 8.210 nan 0.000 0.417 344 V N 0.919 120.884 119.914 0.084 0.000 2.287 344 V HA -0.300 3.819 4.120 -0.002 0.000 0.248 344 V C 2.065 178.226 176.094 0.111 0.000 1.053 344 V CA 2.015 64.381 62.300 0.109 0.000 1.027 344 V CB -0.684 31.176 31.823 0.063 0.000 0.646 344 V HN 0.410 nan 8.190 nan 0.000 0.447 345 D N -0.719 119.756 120.400 0.124 0.000 2.144 345 D HA -0.146 4.492 4.640 -0.002 0.000 0.200 345 D C 1.911 178.325 176.300 0.190 0.000 0.978 345 D CA 1.160 55.238 54.000 0.131 0.000 0.833 345 D CB -0.273 40.606 40.800 0.133 0.000 0.961 345 D HN 0.455 nan 8.370 nan 0.000 0.470 346 F N 1.731 121.758 119.950 0.129 0.000 2.069 346 F HA -0.250 4.275 4.527 -0.003 0.000 0.298 346 F C 2.277 178.206 175.800 0.216 0.000 1.113 346 F CA 1.243 59.358 58.000 0.192 0.000 1.214 346 F CB -0.274 38.812 39.000 0.143 0.000 0.978 346 F HN -0.235 nan 8.300 nan 0.000 0.474 347 V N 0.347 120.458 119.914 0.329 0.000 2.490 347 V HA -0.283 3.836 4.120 -0.002 0.000 0.250 347 V C 2.527 178.669 176.094 0.079 0.000 1.061 347 V CA 1.686 64.105 62.300 0.197 0.000 1.064 347 V CB -1.359 30.560 31.823 0.160 0.000 0.670 347 V HN 0.505 nan 8.190 nan 0.000 0.461 348 A N -1.148 121.707 122.820 0.057 0.000 2.167 348 A HA -0.005 4.314 4.320 -0.002 0.000 0.214 348 A C 1.363 178.924 177.584 -0.038 0.000 1.151 348 A CA 0.604 52.647 52.037 0.010 0.000 0.735 348 A CB -0.548 18.459 19.000 0.012 0.000 0.802 348 A HN 0.457 nan 8.150 nan 0.000 0.467 349 T N 2.326 116.829 114.554 -0.085 0.000 2.867 349 T HA 0.187 4.536 4.350 -0.002 0.000 0.297 349 T C -1.438 173.138 174.700 -0.206 0.000 0.989 349 T CA -0.550 61.425 62.100 -0.208 0.000 1.159 349 T CB 0.944 69.540 68.868 -0.454 0.000 0.928 349 T HN 0.140 nan 8.240 nan 0.000 0.538 350 P HA -0.184 nan 4.420 nan 0.000 0.217 350 P C 1.410 178.639 177.300 -0.119 0.000 1.162 350 P CA 1.116 64.148 63.100 -0.113 0.000 0.901 350 P CB 0.243 31.883 31.700 -0.099 0.000 0.793 351 E N -1.741 118.344 120.200 -0.193 0.000 2.106 351 E HA -0.207 4.142 4.350 -0.002 0.000 0.192 351 E C 1.877 178.445 176.600 -0.054 0.000 0.984 351 E CA 0.921 57.238 56.400 -0.138 0.000 0.806 351 E CB -0.297 29.299 29.700 -0.173 0.000 0.750 351 E HN 0.440 nan 8.360 nan 0.000 0.458 352 H N -0.530 118.453 119.070 -0.146 0.000 2.357 352 H HA -0.106 4.449 4.556 -0.002 0.000 0.301 352 H C 2.179 177.465 175.328 -0.069 0.000 1.082 352 H CA 0.804 56.759 56.048 -0.156 0.000 1.342 352 H CB 0.108 29.636 29.762 -0.390 0.000 1.389 352 H HN 0.136 nan 8.280 nan 0.000 0.511 353 L N 1.332 122.584 121.223 0.048 0.000 2.042 353 L HA -0.192 4.147 4.340 -0.002 0.000 0.210 353 L C 2.524 179.409 176.870 0.025 0.000 1.076 353 L CA 1.523 56.381 54.840 0.030 0.000 0.749 353 L CB -0.463 41.597 42.059 0.002 0.000 0.893 353 L HN 0.107 nan 8.230 nan 0.000 0.432 354 R N -1.028 119.480 120.500 0.014 0.000 2.080 354 R HA -0.211 4.128 4.340 -0.002 0.000 0.236 354 R C 2.302 178.618 176.300 0.027 0.000 1.137 354 R CA 2.158 58.266 56.100 0.013 0.000 0.943 354 R CB -0.299 30.002 30.300 0.002 0.000 0.846 354 R HN 0.544 nan 8.270 nan 0.000 0.431 355 Q N -0.007 119.818 119.800 0.041 0.000 2.020 355 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 355 Q C 2.277 178.299 176.000 0.037 0.000 0.982 355 Q CA 1.905 57.735 55.803 0.045 0.000 0.838 355 Q CB -0.101 28.676 28.738 0.065 0.000 0.899 355 Q HN 0.439 nan 8.270 nan 0.000 0.423 356 I N -0.112 120.485 120.570 0.045 0.000 2.202 356 I HA -0.291 3.878 4.170 -0.002 0.000 0.242 356 I C 2.354 178.474 176.117 0.005 0.000 1.091 356 I CA 0.655 61.972 61.300 0.028 0.000 1.368 356 I CB -0.271 37.759 38.000 0.051 0.000 1.058 356 I HN 0.295 nan 8.210 nan 0.000 0.410 357 C N 0.113 119.423 119.300 0.016 0.000 2.432 357 C HA -0.078 4.381 4.460 -0.002 0.000 0.280 357 C C 2.616 177.628 174.990 0.036 0.000 1.353 357 C CA 0.821 59.848 59.018 0.016 0.000 1.766 357 C CB -0.950 26.802 27.740 0.020 0.000 1.924 357 C HN 0.419 nan 8.230 nan 0.000 0.509 358 S N 0.064 115.790 115.700 0.043 0.000 2.710 358 S HA 0.044 4.513 4.470 -0.002 0.000 0.224 358 S C -0.143 174.530 174.600 0.121 0.000 0.948 358 S CA 0.214 58.469 58.200 0.091 0.000 0.949 358 S CB -0.410 62.822 63.200 0.054 0.000 0.778 358 S HN 0.754 nan 8.310 nan 0.000 0.498 359 D N 0.373 120.758 120.400 -0.026 0.000 2.350 359 D HA 0.321 4.960 4.640 -0.002 0.000 0.245 359 D C 0.895 176.829 176.300 -0.610 0.000 1.036 359 D CA -0.687 53.179 54.000 -0.222 0.000 0.848 359 D CB 1.021 41.748 40.800 -0.122 0.000 1.307 359 D HN -0.189 nan 8.370 nan 0.000 0.469 360 K N 1.889 121.608 120.400 -1.135 0.000 2.044 360 K HA -0.244 4.075 4.320 -0.002 0.000 0.210 360 K C 0.881 176.976 176.600 -0.842 0.000 1.049 360 K CA 1.742 57.197 56.287 -1.388 0.000 0.927 360 K CB -0.083 31.620 32.500 -1.328 0.000 0.713 360 K HN 0.544 nan 8.250 nan 0.000 0.443 361 Y N -0.829 119.254 120.300 -0.363 0.000 2.347 361 Y HA 0.146 4.694 4.550 -0.002 0.000 0.294 361 Y C 2.426 178.180 175.900 -0.244 0.000 1.117 361 Y CA 0.803 58.734 58.100 -0.282 0.000 1.184 361 Y CB -0.776 37.534 38.460 -0.250 0.000 1.047 361 Y HN 0.169 nan 8.280 nan 0.000 0.546 362 G N -0.075 108.679 108.800 -0.077 0.000 2.442 362 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.219 362 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.219 362 G C 1.758 176.605 174.900 -0.088 0.000 1.141 362 G CA 1.441 46.498 45.100 -0.072 0.000 0.763 362 G HN 0.602 nan 8.290 nan 0.000 0.554 363 C N -0.115 119.111 119.300 -0.123 0.000 2.440 363 C HA 0.233 4.692 4.460 -0.002 0.000 0.278 363 C C 2.649 177.577 174.990 -0.103 0.000 1.295 363 C CA 0.922 59.890 59.018 -0.083 0.000 1.738 363 C CB -0.920 26.795 27.740 -0.042 0.000 1.987 363 C HN 0.328 nan 8.230 nan 0.000 0.492 364 R N 1.773 122.187 120.500 -0.144 0.000 2.096 364 R HA -0.035 4.304 4.340 -0.002 0.000 0.235 364 R C 2.026 178.240 176.300 -0.142 0.000 1.127 364 R CA 2.092 58.104 56.100 -0.146 0.000 0.968 364 R CB -1.160 29.050 30.300 -0.149 0.000 0.861 364 R HN 0.486 nan 8.270 nan 0.000 0.440 365 V N -0.379 119.453 119.914 -0.137 0.000 2.295 365 V HA -0.217 3.901 4.120 -0.002 0.000 0.246 365 V C 2.287 178.308 176.094 -0.122 0.000 1.049 365 V CA 1.823 64.037 62.300 -0.145 0.000 1.024 365 V CB -0.391 31.351 31.823 -0.136 0.000 0.648 365 V HN 0.178 nan 8.190 nan 0.000 0.447 366 V N -0.419 119.442 119.914 -0.089 0.000 2.407 366 V HA -0.326 3.793 4.120 -0.002 0.000 0.248 366 V C 2.390 178.431 176.094 -0.089 0.000 1.055 366 V CA 2.297 64.559 62.300 -0.064 0.000 1.049 366 V CB -0.653 31.149 31.823 -0.033 0.000 0.662 366 V HN 0.604 nan 8.190 nan 0.000 0.455 367 Q N -0.274 119.453 119.800 -0.122 0.000 2.084 367 Q HA -0.211 4.128 4.340 -0.002 0.000 0.202 367 Q C 2.292 178.162 176.000 -0.218 0.000 0.978 367 Q CA 2.199 57.880 55.803 -0.205 0.000 0.844 367 Q CB -0.169 28.428 28.738 -0.235 0.000 0.898 367 Q HN 0.645 nan 8.270 nan 0.000 0.426 368 T N 1.173 115.625 114.554 -0.171 0.000 2.720 368 T HA -0.136 4.212 4.350 -0.002 0.000 0.268 368 T C 1.762 176.389 174.700 -0.121 0.000 1.037 368 T CA 1.316 63.325 62.100 -0.151 0.000 1.144 368 T CB -0.165 68.607 68.868 -0.160 0.000 0.864 368 T HN 0.274 nan 8.240 nan 0.000 0.444 369 I N 0.443 120.947 120.570 -0.109 0.000 2.179 369 I HA -0.140 4.029 4.170 -0.002 0.000 0.242 369 I C 2.233 178.374 176.117 0.040 0.000 1.088 369 I CA 1.313 62.597 61.300 -0.026 0.000 1.357 369 I CB -0.356 37.650 38.000 0.009 0.000 1.051 369 I HN 0.218 nan 8.210 nan 0.000 0.409 370 I N 0.622 121.186 120.570 -0.010 0.000 2.208 370 I HA -0.313 3.856 4.170 -0.002 0.000 0.245 370 I C 2.450 178.595 176.117 0.047 0.000 1.097 370 I CA 1.592 62.898 61.300 0.011 0.000 1.363 370 I CB -0.425 37.572 38.000 -0.004 0.000 1.051 370 I HN 0.261 nan 8.210 nan 0.000 0.413 371 E N 0.576 120.775 120.200 -0.002 0.000 2.058 371 E HA -0.298 4.051 4.350 -0.002 0.000 0.194 371 E C 2.073 178.715 176.600 0.070 0.000 0.997 371 E CA 1.293 57.722 56.400 0.048 0.000 0.801 371 E CB -0.098 29.590 29.700 -0.020 0.000 0.746 371 E HN 0.193 nan 8.360 nan 0.000 0.450 372 K N 1.175 121.618 120.400 0.070 0.000 2.211 372 K HA -0.066 4.252 4.320 -0.002 0.000 0.203 372 K C 1.572 178.262 176.600 0.150 0.000 1.050 372 K CA 0.878 57.241 56.287 0.126 0.000 0.945 372 K CB -0.047 32.559 32.500 0.177 0.000 0.732 372 K HN 0.083 nan 8.250 nan 0.000 0.451 373 L N 0.788 122.091 121.223 0.134 0.000 2.612 373 L HA 0.098 4.437 4.340 -0.002 0.000 0.230 373 L C 0.022 176.930 176.870 0.064 0.000 1.140 373 L CA -0.030 54.862 54.840 0.087 0.000 0.896 373 L CB -0.158 41.937 42.059 0.060 0.000 1.065 373 L HN -0.029 nan 8.230 nan 0.000 0.447 374 T N 0.843 115.444 114.554 0.079 0.000 2.806 374 T HA 0.390 4.738 4.350 -0.002 0.000 0.290 374 T C 0.620 175.362 174.700 0.070 0.000 0.966 374 T CA -0.442 61.707 62.100 0.081 0.000 1.060 374 T CB 1.758 70.685 68.868 0.099 0.000 0.927 374 T HN 0.185 nan 8.240 nan 0.000 0.485 375 A N 3.963 126.823 122.820 0.067 0.000 3.026 375 A HA 0.368 4.687 4.320 -0.002 0.000 0.272 375 A C 0.477 178.091 177.584 0.050 0.000 1.782 375 A CA -0.690 51.380 52.037 0.055 0.000 1.451 375 A CB -0.867 18.165 19.000 0.052 0.000 1.081 375 A HN 0.846 nan 8.150 nan 0.000 0.611 376 D N -0.702 119.728 120.400 0.050 0.000 2.616 376 D HA 0.301 4.940 4.640 -0.002 0.000 0.260 376 D C 1.276 177.599 176.300 0.039 0.000 1.158 376 D CA 0.067 54.093 54.000 0.045 0.000 1.085 376 D CB -0.061 40.769 40.800 0.049 0.000 1.222 376 D HN 0.164 nan 8.370 nan 0.000 0.626 377 S N -1.068 114.654 115.700 0.036 0.000 2.442 377 S HA -0.166 4.303 4.470 -0.002 0.000 0.236 377 S C 1.754 176.374 174.600 0.033 0.000 1.007 377 S CA 0.691 58.910 58.200 0.032 0.000 0.965 377 S CB -0.659 62.558 63.200 0.029 0.000 0.773 377 S HN 0.483 nan 8.310 nan 0.000 0.504 378 M N 1.079 120.701 119.600 0.037 0.000 2.558 378 M HA 0.155 4.634 4.480 -0.002 0.000 0.255 378 M C 0.892 177.215 176.300 0.040 0.000 1.113 378 M CA 0.674 55.997 55.300 0.037 0.000 1.097 378 M CB -0.410 32.214 32.600 0.040 0.000 1.426 378 M HN 0.388 nan 8.290 nan 0.000 0.488 379 N N -0.362 118.363 118.700 0.041 0.000 2.214 379 N HA 0.020 4.759 4.740 -0.002 0.000 0.214 379 N C 1.411 176.940 175.510 0.033 0.000 1.132 379 N CA -0.279 52.795 53.050 0.040 0.000 0.856 379 N CB 0.654 39.168 38.487 0.045 0.000 1.020 379 N HN 0.165 nan 8.380 nan 0.000 0.509 380 V N -1.094 118.838 119.914 0.029 0.000 3.078 380 V HA -0.132 3.986 4.120 -0.002 0.000 0.265 380 V C 1.629 177.736 176.094 0.022 0.000 1.122 380 V CA 1.488 63.803 62.300 0.025 0.000 1.141 380 V CB -0.446 31.391 31.823 0.023 0.000 0.735 380 V HN 0.319 nan 8.190 nan 0.000 0.498 381 D N 0.341 120.755 120.400 0.024 0.000 2.355 381 D HA -0.002 4.637 4.640 -0.002 0.000 0.218 381 D C 0.859 177.171 176.300 0.020 0.000 1.004 381 D CA -0.072 53.941 54.000 0.021 0.000 0.880 381 D CB -0.199 40.615 40.800 0.023 0.000 0.911 381 D HN 0.496 nan 8.370 nan 0.000 0.528 382 L N 2.180 123.416 121.223 0.021 0.000 2.456 382 L HA 0.076 4.415 4.340 -0.002 0.000 0.272 382 L C 1.243 178.120 176.870 0.012 0.000 1.189 382 L CA -0.254 54.596 54.840 0.016 0.000 0.846 382 L CB 0.698 42.767 42.059 0.016 0.000 1.111 382 L HN 0.037 nan 8.230 nan 0.000 0.475 383 T N -1.345 113.214 114.554 0.008 0.000 2.795 383 T HA 0.001 4.350 4.350 -0.002 0.000 0.314 383 T C 1.311 176.013 174.700 0.004 0.000 1.069 383 T CA -0.234 61.869 62.100 0.005 0.000 1.071 383 T CB 0.982 69.852 68.868 0.002 0.000 0.988 383 T HN 0.764 nan 8.240 nan 0.000 0.543 384 S N 1.100 116.802 115.700 0.004 0.000 2.399 384 S HA -0.084 4.384 4.470 -0.002 0.000 0.231 384 S C 2.360 176.960 174.600 -0.000 0.000 1.022 384 S CA 0.602 58.804 58.200 0.004 0.000 0.983 384 S CB -1.106 62.096 63.200 0.005 0.000 0.803 384 S HN 1.029 nan 8.310 nan 0.000 0.480 385 A N 2.124 124.942 122.820 -0.003 0.000 1.902 385 A HA 0.306 4.625 4.320 -0.002 0.000 0.217 385 A C 2.547 180.122 177.584 -0.015 0.000 1.181 385 A CA 1.710 53.742 52.037 -0.008 0.000 0.623 385 A CB -1.457 17.538 19.000 -0.008 0.000 0.818 385 A HN 0.888 nan 8.150 nan 0.000 0.443 386 A N -1.239 121.572 122.820 -0.015 0.000 1.969 386 A HA -0.146 4.173 4.320 -0.002 0.000 0.218 386 A C 2.099 179.669 177.584 -0.022 0.000 1.169 386 A CA 1.475 53.498 52.037 -0.024 0.000 0.635 386 A CB -0.408 18.582 19.000 -0.017 0.000 0.810 386 A HN 0.509 nan 8.150 nan 0.000 0.445 387 Q N -0.383 119.413 119.800 -0.008 0.000 2.124 387 Q HA -0.178 4.161 4.340 -0.002 0.000 0.202 387 Q C 1.784 177.782 176.000 -0.003 0.000 0.977 387 Q CA 1.703 57.506 55.803 -0.000 0.000 0.850 387 Q CB -0.455 28.288 28.738 0.009 0.000 0.901 387 Q HN 0.759 nan 8.270 nan 0.000 0.429 388 N N 0.375 119.071 118.700 -0.007 0.000 2.216 388 N HA -0.122 4.617 4.740 -0.002 0.000 0.183 388 N C 1.630 177.129 175.510 -0.018 0.000 1.017 388 N CA 0.389 53.436 53.050 -0.006 0.000 0.861 388 N CB -0.122 38.362 38.487 -0.005 0.000 0.986 388 N HN 0.069 nan 8.380 nan 0.000 0.428 389 L N 1.277 122.479 121.223 -0.034 0.000 2.012 389 L HA -0.088 4.251 4.340 -0.002 0.000 0.210 389 L C 2.347 179.174 176.870 -0.071 0.000 1.073 389 L CA 1.622 56.427 54.840 -0.058 0.000 0.748 389 L CB -0.581 41.430 42.059 -0.080 0.000 0.891 389 L HN 0.148 nan 8.230 nan 0.000 0.431 390 R N -0.732 119.730 120.500 -0.064 0.000 2.073 390 R HA -0.233 4.106 4.340 -0.002 0.000 0.234 390 R C 2.245 178.529 176.300 -0.026 0.000 1.134 390 R CA 1.734 57.799 56.100 -0.058 0.000 0.952 390 R CB -0.272 30.012 30.300 -0.027 0.000 0.850 390 R HN 0.381 nan 8.270 nan 0.000 0.433 391 E N 0.558 120.757 120.200 -0.001 0.000 2.110 391 E HA -0.158 4.191 4.350 -0.002 0.000 0.193 391 E C 1.993 178.607 176.600 0.024 0.000 0.988 391 E CA 1.402 57.819 56.400 0.029 0.000 0.804 391 E CB -0.030 29.694 29.700 0.040 0.000 0.745 391 E HN 0.211 nan 8.360 nan 0.000 0.458 392 R N -0.129 120.372 120.500 0.002 0.000 2.075 392 R HA 0.015 4.354 4.340 -0.002 0.000 0.232 392 R C 2.276 178.565 176.300 -0.018 0.000 1.126 392 R CA 1.179 57.278 56.100 -0.001 0.000 0.963 392 R CB -0.836 29.457 30.300 -0.011 0.000 0.858 392 R HN 0.269 nan 8.270 nan 0.000 0.435 393 A N 1.424 124.218 122.820 -0.043 0.000 1.902 393 A HA -0.158 4.161 4.320 -0.002 0.000 0.217 393 A C 2.191 179.744 177.584 -0.052 0.000 1.181 393 A CA 1.129 53.132 52.037 -0.057 0.000 0.623 393 A CB -0.509 18.426 19.000 -0.107 0.000 0.818 393 A HN 0.222 nan 8.150 nan 0.000 0.443 394 L N -0.193 120.997 121.223 -0.055 0.000 2.017 394 L HA -0.189 4.150 4.340 -0.002 0.000 0.208 394 L C 2.548 179.314 176.870 -0.174 0.000 1.073 394 L CA 2.823 57.599 54.840 -0.106 0.000 0.745 394 L CB -0.815 41.197 42.059 -0.080 0.000 0.894 394 L HN 0.539 nan 8.230 nan 0.000 0.432 395 Q N -0.249 119.511 119.800 -0.066 0.000 2.135 395 Q HA -0.217 4.122 4.340 -0.002 0.000 0.204 395 Q C 2.270 178.256 176.000 -0.024 0.000 0.981 395 Q CA 1.915 57.719 55.803 0.003 0.000 0.856 395 Q CB -0.208 28.591 28.738 0.101 0.000 0.902 395 Q HN 0.501 nan 8.270 nan 0.000 0.425 396 R N -0.498 119.986 120.500 -0.025 0.000 2.075 396 R HA -0.081 4.257 4.340 -0.002 0.000 0.232 396 R C 2.260 178.540 176.300 -0.034 0.000 1.126 396 R CA 1.235 57.325 56.100 -0.017 0.000 0.963 396 R CB -0.484 29.811 30.300 -0.008 0.000 0.858 396 R HN 0.302 nan 8.270 nan 0.000 0.435 397 L N 0.595 121.783 121.223 -0.058 0.000 2.056 397 L HA -0.079 4.260 4.340 -0.002 0.000 0.207 397 L C 2.095 178.911 176.870 -0.090 0.000 1.078 397 L CA 1.681 56.487 54.840 -0.058 0.000 0.749 397 L CB -0.249 41.779 42.059 -0.051 0.000 0.901 397 L HN 0.095 nan 8.230 nan 0.000 0.433 398 M N -1.159 118.333 119.600 -0.181 0.000 2.229 398 M HA -0.135 4.343 4.480 -0.002 0.000 0.264 398 M C 2.144 178.412 176.300 -0.053 0.000 1.063 398 M CA 1.663 56.834 55.300 -0.216 0.000 1.114 398 M CB -1.581 30.632 32.600 -0.646 0.000 1.387 398 M HN 0.262 nan 8.290 nan 0.000 0.420 399 T N 0.117 114.659 114.554 -0.019 0.000 2.746 399 T HA -0.126 4.223 4.350 -0.002 0.000 0.267 399 T C 2.120 176.824 174.700 0.006 0.000 1.039 399 T CA 1.954 64.067 62.100 0.022 0.000 1.142 399 T CB -0.220 68.663 68.868 0.025 0.000 0.866 399 T HN 0.392 nan 8.240 nan 0.000 0.444 400 S N 0.197 115.890 115.700 -0.011 0.000 2.355 400 S HA -0.089 4.380 4.470 -0.002 0.000 0.222 400 S C 2.185 176.780 174.600 -0.010 0.000 1.031 400 S CA 0.980 59.173 58.200 -0.013 0.000 0.993 400 S CB -0.483 62.706 63.200 -0.018 0.000 0.859 400 S HN 0.284 nan 8.310 nan 0.000 0.453 401 V N 1.487 121.393 119.914 -0.012 0.000 2.287 401 V HA -0.165 3.954 4.120 -0.002 0.000 0.248 401 V C 2.625 178.723 176.094 0.007 0.000 1.053 401 V CA 2.371 64.669 62.300 -0.004 0.000 1.027 401 V CB -1.376 30.441 31.823 -0.010 0.000 0.646 401 V HN 0.548 nan 8.190 nan 0.000 0.447 402 T N 0.135 114.700 114.554 0.017 0.000 2.788 402 T HA -0.156 4.193 4.350 -0.002 0.000 0.268 402 T C 1.756 176.467 174.700 0.017 0.000 1.044 402 T CA 1.441 63.559 62.100 0.030 0.000 1.139 402 T CB -0.403 68.499 68.868 0.056 0.000 0.867 402 T HN 0.406 nan 8.240 nan 0.000 0.454 403 N N 1.072 119.778 118.700 0.010 0.000 2.364 403 N HA -0.002 4.736 4.740 -0.002 0.000 0.183 403 N C 1.250 176.759 175.510 -0.000 0.000 1.022 403 N CA 0.764 53.816 53.050 0.003 0.000 0.883 403 N CB -0.011 38.474 38.487 -0.003 0.000 0.965 403 N HN 0.410 nan 8.380 nan 0.000 0.438 404 R N -0.383 120.117 120.500 0.000 0.000 2.659 404 R HA 0.178 4.517 4.340 -0.002 0.000 0.418 404 R C 1.258 177.559 176.300 0.003 0.000 1.076 404 R CA -0.102 55.997 56.100 -0.001 0.000 1.093 404 R CB -0.101 30.196 30.300 -0.005 0.000 1.400 404 R HN 0.292 nan 8.270 nan 0.000 0.583 405 C N -1.055 118.249 119.300 0.006 0.000 2.435 405 C HA -0.092 4.366 4.460 -0.002 0.000 0.279 405 C C 2.455 177.448 174.990 0.006 0.000 1.321 405 C CA 0.486 59.508 59.018 0.008 0.000 1.752 405 C CB -0.662 27.085 27.740 0.013 0.000 1.959 405 C HN 0.519 nan 8.230 nan 0.000 0.500 406 Q N 1.639 121.442 119.800 0.005 0.000 2.061 406 Q HA -0.268 4.071 4.340 -0.002 0.000 0.204 406 Q C 2.384 178.387 176.000 0.006 0.000 0.984 406 Q CA 2.271 58.077 55.803 0.005 0.000 0.846 406 Q CB -0.384 28.357 28.738 0.005 0.000 0.902 406 Q HN 0.851 nan 8.270 nan 0.000 0.421 407 E N -0.186 120.017 120.200 0.004 0.000 2.077 407 E HA -0.194 4.155 4.350 -0.002 0.000 0.193 407 E C 2.033 178.631 176.600 -0.002 0.000 0.989 407 E CA 1.183 57.584 56.400 0.002 0.000 0.800 407 E CB -0.100 29.601 29.700 0.001 0.000 0.746 407 E HN 0.475 nan 8.360 nan 0.000 0.452 408 L N 0.354 121.576 121.223 -0.001 0.000 2.027 408 L HA -0.095 4.244 4.340 -0.002 0.000 0.206 408 L C 2.732 179.596 176.870 -0.010 0.000 1.074 408 L CA 0.965 55.802 54.840 -0.004 0.000 0.745 408 L CB -0.511 41.551 42.059 0.005 0.000 0.898 408 L HN 0.203 nan 8.230 nan 0.000 0.433 409 A N 0.259 123.078 122.820 -0.001 0.000 1.940 409 A HA -0.211 4.108 4.320 -0.002 0.000 0.219 409 A C 2.314 179.905 177.584 0.012 0.000 1.176 409 A CA 2.286 54.324 52.037 0.001 0.000 0.631 409 A CB -0.923 18.081 19.000 0.006 0.000 0.814 409 A HN 0.535 nan 8.150 nan 0.000 0.446 410 T N -2.627 111.939 114.554 0.020 0.000 3.100 410 T HA 0.096 4.445 4.350 -0.002 0.000 0.253 410 T C 0.579 175.312 174.700 0.055 0.000 1.118 410 T CA 0.297 62.434 62.100 0.063 0.000 1.058 410 T CB -0.578 68.323 68.868 0.055 0.000 0.953 410 T HN 0.402 nan 8.240 nan 0.000 0.515 411 N N 1.948 120.607 118.700 -0.068 0.000 2.529 411 N HA 0.107 4.846 4.740 -0.002 0.000 0.278 411 N C 1.312 176.450 175.510 -0.620 0.000 1.146 411 N CA -0.390 52.521 53.050 -0.231 0.000 0.980 411 N CB 1.076 39.481 38.487 -0.136 0.000 1.124 411 N HN 0.440 nan 8.380 nan 0.000 0.458 412 E N 1.473 120.993 120.200 -1.132 0.000 2.219 412 E HA -0.287 4.062 4.350 -0.002 0.000 0.198 412 E C 0.280 176.251 176.600 -1.049 0.000 0.998 412 E CA 1.614 56.862 56.400 -1.919 0.000 0.818 412 E CB -0.249 28.498 29.700 -1.588 0.000 0.741 412 E HN 0.714 nan 8.360 nan 0.000 0.477 413 Y N -0.071 120.040 120.300 -0.315 0.000 2.609 413 Y HA 0.442 4.991 4.550 -0.002 0.000 0.281 413 Y C 2.446 178.356 175.900 0.018 0.000 1.132 413 Y CA 0.118 58.174 58.100 -0.072 0.000 1.264 413 Y CB -0.215 38.179 38.460 -0.110 0.000 1.325 413 Y HN 0.126 nan 8.280 nan 0.000 0.514 414 A N 1.055 123.921 122.820 0.077 0.000 2.119 414 A HA -0.176 4.143 4.320 -0.002 0.000 0.217 414 A C 1.761 179.362 177.584 0.028 0.000 1.153 414 A CA 1.532 53.604 52.037 0.058 0.000 0.692 414 A CB -1.173 17.839 19.000 0.020 0.000 0.799 414 A HN 0.694 nan 8.150 nan 0.000 0.458 415 N N -1.529 117.139 118.700 -0.052 0.000 2.289 415 N HA -0.223 4.515 4.740 -0.002 0.000 0.184 415 N C 1.241 176.675 175.510 -0.126 0.000 1.016 415 N CA 1.741 54.726 53.050 -0.108 0.000 0.872 415 N CB -0.737 37.650 38.487 -0.167 0.000 0.973 415 N HN 0.502 nan 8.380 nan 0.000 0.433 416 Y N 0.478 120.777 120.300 -0.003 0.000 2.293 416 Y HA 0.080 4.629 4.550 -0.002 0.000 0.291 416 Y C 2.006 177.928 175.900 0.037 0.000 1.137 416 Y CA 0.773 58.879 58.100 0.011 0.000 1.202 416 Y CB -0.144 38.312 38.460 -0.007 0.000 0.990 416 Y HN 0.106 nan 8.280 nan 0.000 0.537 417 I N -0.813 119.855 120.570 0.163 0.000 2.202 417 I HA -0.278 3.891 4.170 -0.002 0.000 0.242 417 I C 1.865 178.050 176.117 0.113 0.000 1.091 417 I CA 0.843 62.211 61.300 0.113 0.000 1.368 417 I CB -0.308 37.729 38.000 0.061 0.000 1.058 417 I HN 0.162 nan 8.210 nan 0.000 0.410 418 I N 0.533 121.144 120.570 0.069 0.000 2.252 418 I HA -0.262 3.907 4.170 -0.002 0.000 0.245 418 I C 2.530 178.677 176.117 0.050 0.000 1.102 418 I CA 1.595 62.924 61.300 0.049 0.000 1.385 418 I CB -1.340 36.673 38.000 0.023 0.000 1.064 418 I HN 0.384 nan 8.210 nan 0.000 0.414 419 Q N -0.513 119.316 119.800 0.049 0.000 2.084 419 Q HA -0.244 4.095 4.340 -0.002 0.000 0.202 419 Q C 2.341 178.373 176.000 0.052 0.000 0.978 419 Q CA 1.474 57.304 55.803 0.046 0.000 0.844 419 Q CB -0.348 28.411 28.738 0.036 0.000 0.898 419 Q HN 0.574 nan 8.270 nan 0.000 0.426 420 H N 0.682 119.766 119.070 0.023 0.000 2.352 420 H HA -0.131 4.424 4.556 -0.002 0.000 0.299 420 H C 1.940 177.259 175.328 -0.014 0.000 1.097 420 H CA 1.595 57.649 56.048 0.010 0.000 1.311 420 H CB 0.011 29.789 29.762 0.027 0.000 1.377 420 H HN 0.224 nan 8.280 nan 0.000 0.504 421 I N 0.142 120.733 120.570 0.036 0.000 2.202 421 I HA -0.235 3.934 4.170 -0.002 0.000 0.242 421 I C 2.786 178.860 176.117 -0.071 0.000 1.091 421 I CA 0.832 62.128 61.300 -0.006 0.000 1.368 421 I CB -0.223 37.820 38.000 0.071 0.000 1.058 421 I HN 0.059 nan 8.210 nan 0.000 0.410 422 V N 0.087 119.970 119.914 -0.051 0.000 2.407 422 V HA -0.260 3.859 4.120 -0.002 0.000 0.248 422 V C 2.361 178.335 176.094 -0.201 0.000 1.055 422 V CA 2.111 64.375 62.300 -0.061 0.000 1.049 422 V CB -0.504 31.314 31.823 -0.008 0.000 0.662 422 V HN 0.374 nan 8.190 nan 0.000 0.455 423 S N -0.543 114.961 115.700 -0.327 0.000 2.496 423 S HA 0.022 4.491 4.470 -0.002 0.000 0.224 423 S C 1.051 175.290 174.600 -0.602 0.000 0.996 423 S CA 0.140 57.909 58.200 -0.717 0.000 0.927 423 S CB -0.278 62.673 63.200 -0.415 0.000 0.774 423 S HN 0.585 nan 8.310 nan 0.000 0.524 424 N N 2.012 120.481 118.700 -0.385 0.000 2.439 424 N HA 0.131 4.870 4.740 -0.002 0.000 0.249 424 N C -0.062 175.365 175.510 -0.139 0.000 1.003 424 N CA -0.179 52.707 53.050 -0.274 0.000 0.942 424 N CB 0.859 39.138 38.487 -0.346 0.000 1.115 424 N HN -0.115 nan 8.380 nan 0.000 0.505 425 D N 1.665 122.016 120.400 -0.082 0.000 2.158 425 D HA -0.168 4.471 4.640 -0.002 0.000 0.197 425 D C 0.410 176.709 176.300 -0.002 0.000 0.995 425 D CA 1.266 55.257 54.000 -0.016 0.000 0.846 425 D CB 0.231 41.041 40.800 0.017 0.000 0.941 425 D HN 0.611 nan 8.370 nan 0.000 0.456 426 D N -0.282 120.117 120.400 -0.002 0.000 2.378 426 D HA -0.033 4.606 4.640 -0.002 0.000 0.222 426 D C 1.121 177.457 176.300 0.060 0.000 0.980 426 D CA 0.274 54.290 54.000 0.028 0.000 0.907 426 D CB 0.257 41.076 40.800 0.033 0.000 0.899 426 D HN 0.300 nan 8.370 nan 0.000 0.527 427 L N 0.079 121.334 121.223 0.052 0.000 3.110 427 L HA 0.315 4.654 4.340 -0.002 0.000 0.266 427 L C 1.866 178.793 176.870 0.095 0.000 1.257 427 L CA -0.292 54.636 54.840 0.146 0.000 1.038 427 L CB 0.523 42.660 42.059 0.130 0.000 1.395 427 L HN -0.156 nan 8.230 nan 0.000 0.566 428 A N 0.254 123.086 122.820 0.020 0.000 1.917 428 A HA -0.209 4.110 4.320 -0.002 0.000 0.219 428 A C 2.286 179.828 177.584 -0.070 0.000 1.182 428 A CA 2.214 54.242 52.037 -0.016 0.000 0.633 428 A CB -0.517 18.475 19.000 -0.014 0.000 0.819 428 A HN 0.239 nan 8.150 nan 0.000 0.448 429 V N -1.242 118.568 119.914 -0.174 0.000 2.407 429 V HA -0.254 3.865 4.120 -0.002 0.000 0.248 429 V C 2.287 178.153 176.094 -0.379 0.000 1.055 429 V CA 2.212 64.316 62.300 -0.326 0.000 1.049 429 V CB -0.715 30.815 31.823 -0.488 0.000 0.662 429 V HN 0.683 nan 8.190 nan 0.000 0.455 430 Y N 0.419 120.717 120.300 -0.004 0.000 2.337 430 Y HA -0.036 4.513 4.550 -0.002 0.000 0.293 430 Y C 2.574 178.468 175.900 -0.010 0.000 1.123 430 Y CA 1.523 59.621 58.100 -0.003 0.000 1.201 430 Y CB -0.677 37.786 38.460 0.004 0.000 1.011 430 Y HN 0.217 nan 8.280 nan 0.000 0.545 431 R N 1.166 121.721 120.500 0.093 0.000 2.096 431 R HA -0.213 4.126 4.340 -0.002 0.000 0.240 431 R C 1.720 178.026 176.300 0.010 0.000 1.139 431 R CA 2.250 58.373 56.100 0.037 0.000 0.952 431 R CB -0.251 30.055 30.300 0.011 0.000 0.854 431 R HN 0.418 nan 8.270 nan 0.000 0.436 432 E N -0.169 120.022 120.200 -0.016 0.000 2.106 432 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 432 E C 2.261 178.848 176.600 -0.022 0.000 0.984 432 E CA 1.283 57.665 56.400 -0.029 0.000 0.806 432 E CB -0.138 29.534 29.700 -0.046 0.000 0.750 432 E HN 0.442 nan 8.360 nan 0.000 0.458 433 C N 0.878 120.172 119.300 -0.010 0.000 2.413 433 C HA -0.146 4.312 4.460 -0.002 0.000 0.276 433 C C 2.626 177.627 174.990 0.019 0.000 1.236 433 C CA 0.489 59.514 59.018 0.012 0.000 1.735 433 C CB -0.796 26.979 27.740 0.058 0.000 2.031 433 C HN 0.388 nan 8.230 nan 0.000 0.474 434 I N 0.442 121.031 120.570 0.031 0.000 2.202 434 I HA -0.185 3.984 4.170 -0.002 0.000 0.242 434 I C 2.318 178.431 176.117 -0.006 0.000 1.091 434 I CA 1.633 62.945 61.300 0.021 0.000 1.368 434 I CB -0.370 37.648 38.000 0.030 0.000 1.058 434 I HN 0.308 nan 8.210 nan 0.000 0.410 435 I N 0.668 121.225 120.570 -0.021 0.000 2.163 435 I HA -0.310 3.859 4.170 -0.002 0.000 0.243 435 I C 2.433 178.520 176.117 -0.050 0.000 1.085 435 I CA 1.661 62.931 61.300 -0.050 0.000 1.347 435 I CB -0.395 37.564 38.000 -0.069 0.000 1.044 435 I HN 0.250 nan 8.210 nan 0.000 0.408 436 E N 0.456 120.634 120.200 -0.037 0.000 2.106 436 E HA -0.270 4.079 4.350 -0.002 0.000 0.192 436 E C 2.054 178.640 176.600 -0.024 0.000 0.984 436 E CA 1.096 57.476 56.400 -0.034 0.000 0.806 436 E CB -0.015 29.668 29.700 -0.029 0.000 0.750 436 E HN 0.272 nan 8.360 nan 0.000 0.458 437 K N 0.620 121.011 120.400 -0.014 0.000 2.076 437 K HA -0.093 4.226 4.320 -0.002 0.000 0.204 437 K C 1.955 178.550 176.600 -0.009 0.000 1.051 437 K CA 1.671 57.954 56.287 -0.007 0.000 0.949 437 K CB 0.014 32.517 32.500 0.005 0.000 0.726 437 K HN 0.334 nan 8.250 nan 0.000 0.443 438 C N -1.995 117.298 119.300 -0.011 0.000 3.919 438 C HA 0.466 4.925 4.460 -0.002 0.000 0.422 438 C C 1.876 176.857 174.990 -0.016 0.000 1.533 438 C CA -0.746 58.266 59.018 -0.009 0.000 2.014 438 C CB -0.536 27.202 27.740 -0.003 0.000 2.967 438 C HN 0.330 nan 8.230 nan 0.000 0.692 439 L N 0.538 121.742 121.223 -0.031 0.000 2.200 439 L HA 0.263 4.602 4.340 -0.002 0.000 0.200 439 L C 1.176 178.015 176.870 -0.053 0.000 1.072 439 L CA 0.556 55.369 54.840 -0.046 0.000 0.787 439 L CB -0.616 41.398 42.059 -0.075 0.000 0.957 439 L HN 0.172 nan 8.230 nan 0.000 0.459 440 M N 0.893 120.455 119.600 -0.064 0.000 2.251 440 M HA -0.028 4.451 4.480 -0.002 0.000 0.343 440 M C 0.849 177.124 176.300 -0.042 0.000 1.245 440 M CA 1.030 56.289 55.300 -0.068 0.000 1.061 440 M CB 0.035 32.593 32.600 -0.069 0.000 1.723 440 M HN 0.254 nan 8.290 nan 0.000 0.449 441 R N 0.884 121.359 120.500 -0.041 0.000 3.840 441 R HA -0.241 4.098 4.340 -0.002 0.000 0.464 441 R C -0.044 176.285 176.300 0.047 0.000 0.986 441 R CA 1.642 57.722 56.100 -0.033 0.000 1.305 441 R CB -1.672 28.600 30.300 -0.046 0.000 1.950 441 R HN 0.792 nan 8.270 nan 0.000 0.526 442 N N -0.152 118.580 118.700 0.053 0.000 2.238 442 N HA 0.256 4.994 4.740 -0.002 0.000 0.235 442 N C 0.914 176.465 175.510 0.069 0.000 1.209 442 N CA -0.274 52.819 53.050 0.071 0.000 0.879 442 N CB 0.506 39.009 38.487 0.027 0.000 1.136 442 N HN 0.047 nan 8.380 nan 0.000 0.517 443 L N 0.072 121.356 121.223 0.101 0.000 2.046 443 L HA -0.106 4.232 4.340 -0.002 0.000 0.208 443 L C 2.063 178.942 176.870 0.014 0.000 1.077 443 L CA 0.928 55.803 54.840 0.059 0.000 0.747 443 L CB -0.259 41.842 42.059 0.070 0.000 0.896 443 L HN 0.303 nan 8.230 nan 0.000 0.432 444 L N -0.612 120.591 121.223 -0.033 0.000 2.017 444 L HA -0.191 4.148 4.340 -0.002 0.000 0.208 444 L C 2.724 179.473 176.870 -0.202 0.000 1.073 444 L CA 1.973 56.646 54.840 -0.278 0.000 0.745 444 L CB -0.659 40.902 42.059 -0.829 0.000 0.894 444 L HN 0.153 nan 8.230 nan 0.000 0.432 445 S N -0.968 114.661 115.700 -0.118 0.000 2.356 445 S HA -0.135 4.334 4.470 -0.002 0.000 0.223 445 S C 2.015 176.575 174.600 -0.066 0.000 1.032 445 S CA 1.554 59.705 58.200 -0.082 0.000 1.005 445 S CB -0.381 62.806 63.200 -0.022 0.000 0.867 445 S HN 0.494 nan 8.310 nan 0.000 0.449 446 L N 0.976 122.176 121.223 -0.038 0.000 2.217 446 L HA 0.017 4.356 4.340 -0.002 0.000 0.211 446 L C 2.521 179.367 176.870 -0.040 0.000 1.107 446 L CA 0.845 55.669 54.840 -0.027 0.000 0.783 446 L CB -0.412 41.640 42.059 -0.012 0.000 0.919 446 L HN 0.282 nan 8.230 nan 0.000 0.442 447 S N -0.628 115.038 115.700 -0.056 0.000 2.474 447 S HA -0.144 4.324 4.470 -0.002 0.000 0.235 447 S C 1.647 176.199 174.600 -0.081 0.000 0.997 447 S CA 0.900 59.067 58.200 -0.054 0.000 0.949 447 S CB -0.084 63.077 63.200 -0.066 0.000 0.766 447 S HN 0.493 nan 8.310 nan 0.000 0.517 448 Q N 0.418 120.119 119.800 -0.166 0.000 2.320 448 Q HA 0.162 4.500 4.340 -0.002 0.000 0.201 448 Q C -0.231 175.878 176.000 0.181 0.000 0.910 448 Q CA 0.225 55.870 55.803 -0.263 0.000 0.946 448 Q CB 0.412 28.823 28.738 -0.545 0.000 1.062 448 Q HN 0.513 nan 8.270 nan 0.000 0.503 449 E N 0.788 121.029 120.200 0.070 0.000 2.231 449 E HA 0.077 4.426 4.350 -0.002 0.000 0.277 449 E C 0.139 176.515 176.600 -0.373 0.000 0.999 449 E CA -0.247 56.141 56.400 -0.021 0.000 0.827 449 E CB 1.554 31.231 29.700 -0.038 0.000 1.101 449 E HN 0.027 nan 8.360 nan 0.000 0.393 450 K N 2.227 122.160 120.400 -0.777 0.000 2.009 450 K HA -0.175 4.144 4.320 -0.002 0.000 0.210 450 K C 1.241 177.262 176.600 -0.966 0.000 1.049 450 K CA 1.716 57.051 56.287 -1.587 0.000 0.929 450 K CB 0.019 31.618 32.500 -1.501 0.000 0.714 450 K HN 0.362 nan 8.250 nan 0.000 0.440 451 F N -0.089 119.694 119.950 -0.279 0.000 2.262 451 F HA 0.195 4.721 4.527 -0.002 0.000 0.292 451 F C 2.355 178.097 175.800 -0.097 0.000 1.081 451 F CA 0.630 58.545 58.000 -0.142 0.000 1.355 451 F CB -0.702 38.201 39.000 -0.163 0.000 1.069 451 F HN 0.049 nan 8.300 nan 0.000 0.506 452 A N 0.195 123.040 122.820 0.041 0.000 2.066 452 A HA -0.103 4.215 4.320 -0.002 0.000 0.218 452 A C 2.288 179.851 177.584 -0.035 0.000 1.157 452 A CA 1.466 53.510 52.037 0.012 0.000 0.670 452 A CB -1.123 17.882 19.000 0.009 0.000 0.804 452 A HN 0.386 nan 8.150 nan 0.000 0.453 453 S N -0.203 115.421 115.700 -0.126 0.000 2.400 453 S HA -0.254 4.215 4.470 -0.002 0.000 0.232 453 S C 1.773 176.261 174.600 -0.187 0.000 1.025 453 S CA 1.380 59.485 58.200 -0.158 0.000 0.993 453 S CB -0.940 62.138 63.200 -0.203 0.000 0.808 453 S HN 0.725 nan 8.310 nan 0.000 0.478 454 H N 0.890 119.911 119.070 -0.081 0.000 2.389 454 H HA 0.075 4.630 4.556 -0.002 0.000 0.299 454 H C 2.380 177.690 175.328 -0.030 0.000 1.081 454 H CA 1.518 57.523 56.048 -0.071 0.000 1.345 454 H CB -0.427 29.252 29.762 -0.139 0.000 1.393 454 H HN 0.344 nan 8.280 nan 0.000 0.520 455 V N 0.688 120.646 119.914 0.074 0.000 2.358 455 V HA -0.181 3.938 4.120 -0.002 0.000 0.246 455 V C 2.793 178.915 176.094 0.047 0.000 1.047 455 V CA 1.054 63.381 62.300 0.045 0.000 1.035 455 V CB -0.586 31.248 31.823 0.018 0.000 0.658 455 V HN 0.162 nan 8.190 nan 0.000 0.452 456 V N 0.016 119.954 119.914 0.041 0.000 2.332 456 V HA -0.290 3.829 4.120 -0.002 0.000 0.248 456 V C 2.444 178.646 176.094 0.181 0.000 1.055 456 V CA 2.139 64.479 62.300 0.068 0.000 1.038 456 V CB -0.673 31.202 31.823 0.086 0.000 0.651 456 V HN 0.626 nan 8.190 nan 0.000 0.450 457 E N -0.173 120.126 120.200 0.165 0.000 2.058 457 E HA -0.232 4.116 4.350 -0.002 0.000 0.194 457 E C 2.341 179.060 176.600 0.199 0.000 0.997 457 E CA 1.153 57.669 56.400 0.194 0.000 0.801 457 E CB -0.181 29.587 29.700 0.114 0.000 0.746 457 E HN 0.426 nan 8.360 nan 0.000 0.450 458 K N 0.538 121.039 120.400 0.169 0.000 2.103 458 K HA -0.130 4.188 4.320 -0.002 0.000 0.207 458 K C 2.053 178.785 176.600 0.221 0.000 1.048 458 K CA 1.212 57.635 56.287 0.228 0.000 0.930 458 K CB -0.563 32.038 32.500 0.169 0.000 0.716 458 K HN 0.123 nan 8.250 nan 0.000 0.444 459 A N 0.520 123.400 122.820 0.100 0.000 1.877 459 A HA -0.109 4.210 4.320 -0.002 0.000 0.216 459 A C 2.209 179.767 177.584 -0.044 0.000 1.186 459 A CA 1.190 53.224 52.037 -0.005 0.000 0.620 459 A CB -0.809 18.114 19.000 -0.128 0.000 0.822 459 A HN 0.213 nan 8.150 nan 0.000 0.443 460 F N -0.026 119.923 119.950 -0.001 0.000 2.095 460 F HA -0.181 4.345 4.527 -0.002 0.000 0.298 460 F C 2.130 177.915 175.800 -0.025 0.000 1.104 460 F CA 1.525 59.506 58.000 -0.032 0.000 1.232 460 F CB -0.305 38.664 39.000 -0.051 0.000 0.987 460 F HN 0.105 nan 8.300 nan 0.000 0.475 461 L N -1.434 119.870 121.223 0.135 0.000 2.201 461 L HA -0.204 4.135 4.340 -0.002 0.000 0.212 461 L C 1.695 178.379 176.870 -0.310 0.000 1.105 461 L CA 1.130 55.903 54.840 -0.112 0.000 0.775 461 L CB -0.411 41.508 42.059 -0.233 0.000 0.913 461 L HN 0.313 nan 8.230 nan 0.000 0.440 462 H N -1.716 117.397 119.070 0.071 0.000 3.170 462 H HA 0.344 4.899 4.556 -0.002 0.000 0.264 462 H C 0.842 176.185 175.328 0.025 0.000 1.113 462 H CA 0.172 56.246 56.048 0.044 0.000 1.194 462 H CB 0.435 30.212 29.762 0.024 0.000 1.553 462 H HN 0.181 nan 8.280 nan 0.000 0.538 463 A N 3.967 126.843 122.820 0.092 0.000 2.498 463 A HA 0.202 4.521 4.320 -0.002 0.000 0.239 463 A C -1.814 175.796 177.584 0.043 0.000 1.068 463 A CA -0.772 51.283 52.037 0.030 0.000 0.766 463 A CB -0.096 18.873 19.000 -0.052 0.000 1.003 463 A HN 0.034 nan 8.150 nan 0.000 0.497 464 P HA 0.002 nan 4.420 nan 0.000 0.269 464 P C 1.029 178.331 177.300 0.004 0.000 1.215 464 P CA -0.498 62.615 63.100 0.020 0.000 0.780 464 P CB 0.530 32.235 31.700 0.008 0.000 0.898 465 L N 1.371 122.578 121.223 -0.026 0.000 2.051 465 L HA -0.214 4.125 4.340 -0.002 0.000 0.214 465 L C 2.422 179.271 176.870 -0.035 0.000 1.076 465 L CA 2.214 57.002 54.840 -0.088 0.000 0.758 465 L CB -1.167 40.621 42.059 -0.451 0.000 0.890 465 L HN 0.621 nan 8.230 nan 0.000 0.433 466 E N -0.233 119.956 120.200 -0.018 0.000 2.077 466 E HA -0.215 4.134 4.350 -0.002 0.000 0.193 466 E C 2.429 179.035 176.600 0.010 0.000 0.989 466 E CA 0.892 57.309 56.400 0.028 0.000 0.800 466 E CB 0.046 29.765 29.700 0.031 0.000 0.746 466 E HN 0.478 nan 8.360 nan 0.000 0.452 467 L N 0.462 121.674 121.223 -0.019 0.000 2.131 467 L HA -0.121 4.218 4.340 -0.002 0.000 0.206 467 L C 2.614 179.427 176.870 -0.094 0.000 1.087 467 L CA 0.202 55.010 54.840 -0.054 0.000 0.767 467 L CB -0.284 41.737 42.059 -0.063 0.000 0.917 467 L HN 0.265 nan 8.230 nan 0.000 0.441 468 L N 0.453 121.631 121.223 -0.075 0.000 2.042 468 L HA -0.188 4.151 4.340 -0.002 0.000 0.210 468 L C 2.613 179.363 176.870 -0.199 0.000 1.076 468 L CA 2.098 56.864 54.840 -0.124 0.000 0.749 468 L CB -0.703 41.345 42.059 -0.018 0.000 0.893 468 L HN 0.152 nan 8.230 nan 0.000 0.432 469 A N -0.898 121.911 122.820 -0.019 0.000 1.902 469 A HA -0.225 4.094 4.320 -0.002 0.000 0.217 469 A C 2.178 179.769 177.584 0.012 0.000 1.181 469 A CA 1.815 53.930 52.037 0.131 0.000 0.623 469 A CB -0.629 18.578 19.000 0.344 0.000 0.818 469 A HN 0.627 nan 8.150 nan 0.000 0.443 470 E N -0.678 119.509 120.200 -0.022 0.000 2.077 470 E HA -0.179 4.170 4.350 -0.002 0.000 0.193 470 E C 2.113 178.651 176.600 -0.104 0.000 0.989 470 E CA 1.443 57.817 56.400 -0.043 0.000 0.800 470 E CB -0.272 29.398 29.700 -0.051 0.000 0.746 470 E HN 0.678 nan 8.360 nan 0.000 0.452 471 M N -0.044 119.444 119.600 -0.186 0.000 2.086 471 M HA -0.183 4.296 4.480 -0.002 0.000 0.261 471 M C 2.411 178.618 176.300 -0.156 0.000 1.067 471 M CA 1.264 56.410 55.300 -0.257 0.000 1.116 471 M CB -0.219 32.037 32.600 -0.574 0.000 1.348 471 M HN 0.142 nan 8.290 nan 0.000 0.407 472 M N 0.195 119.647 119.600 -0.247 0.000 2.080 472 M HA -0.216 4.263 4.480 -0.002 0.000 0.260 472 M C 1.569 177.763 176.300 -0.176 0.000 1.068 472 M CA 1.798 56.852 55.300 -0.409 0.000 1.109 472 M CB -1.386 30.522 32.600 -1.154 0.000 1.342 472 M HN 0.197 nan 8.290 nan 0.000 0.405 473 D N 0.117 120.506 120.400 -0.019 0.000 2.149 473 D HA -0.180 4.459 4.640 -0.002 0.000 0.198 473 D C 1.914 178.245 176.300 0.052 0.000 0.990 473 D CA 1.181 55.253 54.000 0.120 0.000 0.839 473 D CB -0.249 40.613 40.800 0.105 0.000 0.948 473 D HN 0.513 nan 8.370 nan 0.000 0.460 474 E N -0.024 120.160 120.200 -0.026 0.000 2.077 474 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 474 E C 1.959 178.592 176.600 0.055 0.000 0.989 474 E CA 0.711 57.086 56.400 -0.041 0.000 0.800 474 E CB 0.114 29.782 29.700 -0.053 0.000 0.746 474 E HN 0.084 nan 8.360 nan 0.000 0.452 475 I N 0.444 121.004 120.570 -0.016 0.000 2.202 475 I HA -0.207 3.962 4.170 -0.002 0.000 0.242 475 I C 2.084 178.165 176.117 -0.061 0.000 1.091 475 I CA 1.235 62.488 61.300 -0.079 0.000 1.368 475 I CB -1.263 36.528 38.000 -0.348 0.000 1.058 475 I HN 0.160 nan 8.210 nan 0.000 0.410 476 F N 0.558 120.549 119.950 0.069 0.000 2.325 476 F HA -0.117 4.409 4.527 -0.002 0.000 0.299 476 F C 1.850 177.698 175.800 0.080 0.000 1.090 476 F CA 1.182 59.224 58.000 0.070 0.000 1.392 476 F CB -0.300 38.743 39.000 0.071 0.000 1.053 476 F HN 0.134 nan 8.300 nan 0.000 0.521 477 D N -1.910 118.625 120.400 0.226 0.000 2.523 477 D HA 0.142 4.781 4.640 -0.002 0.000 0.269 477 D C 1.934 178.261 176.300 0.045 0.000 1.374 477 D CA 0.610 54.695 54.000 0.141 0.000 0.820 477 D CB -0.138 40.742 40.800 0.133 0.000 1.211 477 D HN 0.127 nan 8.370 nan 0.000 0.502 478 G N -0.568 108.225 108.800 -0.011 0.000 2.712 478 G HA2 0.052 4.010 3.960 -0.002 0.000 0.212 478 G HA3 0.052 4.010 3.960 -0.002 0.000 0.212 478 G C 0.093 174.694 174.900 -0.499 0.000 1.142 478 G CA 0.457 45.382 45.100 -0.293 0.000 0.789 478 G HN 0.165 nan 8.290 nan 0.000 0.535 479 Y N -0.425 119.885 120.300 0.018 0.000 2.499 479 Y HA 0.486 5.034 4.550 -0.002 0.000 0.347 479 Y C -0.065 175.848 175.900 0.022 0.000 0.987 479 Y CA -1.616 56.492 58.100 0.014 0.000 1.044 479 Y CB 1.674 40.139 38.460 0.008 0.000 1.245 479 Y HN -0.207 nan 8.280 nan 0.000 0.461 480 I N 3.953 124.623 120.570 0.167 0.000 2.416 480 I HA 0.216 4.385 4.170 -0.002 0.000 0.288 480 I C -2.123 174.057 176.117 0.106 0.000 1.051 480 I CA -2.585 58.776 61.300 0.100 0.000 1.375 480 I CB -0.125 37.908 38.000 0.057 0.000 1.407 480 I HN 0.393 nan 8.210 nan 0.000 0.516 481 P HA 0.038 nan 4.420 nan 0.000 0.269 481 P C -0.238 177.118 177.300 0.094 0.000 1.217 481 P CA -0.080 63.080 63.100 0.099 0.000 0.783 481 P CB 0.261 32.014 31.700 0.090 0.000 0.898 482 H N 3.574 122.661 119.070 0.029 0.000 3.094 482 H HA -0.012 4.542 4.556 -0.002 0.000 0.320 482 H C -1.068 174.271 175.328 0.018 0.000 1.000 482 H CA -0.656 55.404 56.048 0.019 0.000 1.413 482 H CB 0.421 30.188 29.762 0.009 0.000 1.405 482 H HN 0.312 nan 8.280 nan 0.000 0.586 483 P HA -0.144 nan 4.420 nan 0.000 0.222 483 P C 0.135 177.432 177.300 -0.005 0.000 1.147 483 P CA 1.190 64.198 63.100 -0.152 0.000 0.790 483 P CB 0.586 32.152 31.700 -0.223 0.000 0.780 484 D N -1.013 119.497 120.400 0.184 0.000 2.490 484 D HA -0.037 4.602 4.640 -0.002 0.000 0.244 484 D C 1.987 178.411 176.300 0.205 0.000 0.979 484 D CA 1.738 55.876 54.000 0.229 0.000 0.924 484 D CB -0.626 40.337 40.800 0.271 0.000 1.075 484 D HN 0.252 nan 8.370 nan 0.000 0.488 485 T N -2.595 112.127 114.554 0.280 0.000 3.051 485 T HA 0.291 4.640 4.350 -0.002 0.000 0.255 485 T C 1.742 176.489 174.700 0.078 0.000 1.085 485 T CA 0.996 63.141 62.100 0.074 0.000 1.109 485 T CB 0.486 69.307 68.868 -0.078 0.000 0.921 485 T HN 0.212 nan 8.240 nan 0.000 0.488 486 G N 1.669 110.546 108.800 0.129 0.000 2.162 486 G HA2 -0.266 3.692 3.960 -0.002 0.000 0.260 486 G HA3 -0.266 3.692 3.960 -0.002 0.000 0.260 486 G C 0.019 174.971 174.900 0.086 0.000 0.976 486 G CA 0.176 45.333 45.100 0.095 0.000 0.655 486 G HN 0.664 nan 8.290 nan 0.000 0.533 487 K N 1.265 121.715 120.400 0.083 0.000 2.451 487 K HA 0.336 4.655 4.320 -0.002 0.000 0.280 487 K C 0.472 177.121 176.600 0.082 0.000 1.020 487 K CA 0.736 57.059 56.287 0.060 0.000 1.008 487 K CB 0.417 32.925 32.500 0.013 0.000 0.917 487 K HN 0.574 nan 8.250 nan 0.000 0.478 488 D N 1.330 121.774 120.400 0.073 0.000 2.592 488 D HA 0.253 4.892 4.640 -0.002 0.000 0.259 488 D C 0.746 177.067 176.300 0.035 0.000 1.144 488 D CA -0.614 53.431 54.000 0.076 0.000 1.080 488 D CB 0.433 41.293 40.800 0.100 0.000 1.225 488 D HN 0.293 nan 8.370 nan 0.000 0.619 489 A N -0.465 122.367 122.820 0.019 0.000 1.908 489 A HA -0.150 4.169 4.320 -0.002 0.000 0.218 489 A C 1.999 179.544 177.584 -0.064 0.000 1.181 489 A CA 1.617 53.602 52.037 -0.087 0.000 0.627 489 A CB -0.971 17.968 19.000 -0.103 0.000 0.818 489 A HN 0.483 nan 8.150 nan 0.000 0.445 490 L N 0.123 121.343 121.223 -0.005 0.000 2.046 490 L HA -0.156 4.183 4.340 -0.002 0.000 0.208 490 L C 1.764 178.636 176.870 0.004 0.000 1.077 490 L CA 2.276 57.109 54.840 -0.013 0.000 0.747 490 L CB -0.730 41.365 42.059 0.061 0.000 0.896 490 L HN 0.367 nan 8.230 nan 0.000 0.432 491 D N -0.382 120.053 120.400 0.058 0.000 2.104 491 D HA -0.201 4.438 4.640 -0.002 0.000 0.194 491 D C 2.279 178.662 176.300 0.138 0.000 0.994 491 D CA 1.416 55.495 54.000 0.131 0.000 0.830 491 D CB -0.026 40.841 40.800 0.112 0.000 0.959 491 D HN 0.244 nan 8.370 nan 0.000 0.452 492 I N 0.799 121.395 120.570 0.044 0.000 2.179 492 I HA -0.217 3.952 4.170 -0.002 0.000 0.242 492 I C 2.550 178.670 176.117 0.006 0.000 1.088 492 I CA 1.076 62.387 61.300 0.018 0.000 1.357 492 I CB -0.900 37.066 38.000 -0.057 0.000 1.051 492 I HN 0.059 nan 8.210 nan 0.000 0.409 493 M N -0.845 118.715 119.600 -0.065 0.000 2.175 493 M HA -0.174 4.304 4.480 -0.002 0.000 0.264 493 M C 2.371 178.592 176.300 -0.132 0.000 1.063 493 M CA 1.595 56.835 55.300 -0.101 0.000 1.119 493 M CB -0.312 32.203 32.600 -0.142 0.000 1.377 493 M HN 0.118 nan 8.290 nan 0.000 0.415 494 M N -1.027 118.453 119.600 -0.199 0.000 2.202 494 M HA -0.170 4.309 4.480 -0.002 0.000 0.262 494 M C 0.861 176.763 176.300 -0.664 0.000 1.063 494 M CA 1.639 56.673 55.300 -0.444 0.000 1.097 494 M CB -0.155 32.097 32.600 -0.579 0.000 1.382 494 M HN 0.184 nan 8.290 nan 0.000 0.413 495 F N -2.311 117.497 119.950 -0.236 0.000 2.653 495 F HA 0.173 4.699 4.527 -0.002 0.000 0.304 495 F C 1.013 176.614 175.800 -0.331 0.000 1.092 495 F CA -0.317 57.444 58.000 -0.398 0.000 1.279 495 F CB -0.180 38.594 39.000 -0.377 0.000 1.044 495 F HN 0.073 nan 8.300 nan 0.000 0.564 496 H N 1.907 120.869 119.070 -0.180 0.000 2.511 496 H HA 0.063 4.618 4.556 -0.002 0.000 0.346 496 H C 1.226 176.402 175.328 -0.253 0.000 1.128 496 H CA 0.047 55.981 56.048 -0.189 0.000 1.342 496 H CB 1.299 30.978 29.762 -0.139 0.000 1.470 496 H HN 0.368 nan 8.280 nan 0.000 0.546 497 Q N 2.756 122.062 119.800 -0.824 0.000 2.226 497 Q HA -0.121 4.218 4.340 -0.002 0.000 0.204 497 Q C 0.349 176.128 176.000 -0.368 0.000 0.975 497 Q CA 1.706 57.111 55.803 -0.664 0.000 0.866 497 Q CB 0.028 28.194 28.738 -0.952 0.000 0.915 497 Q HN 0.469 nan 8.270 nan 0.000 0.440 498 F N 0.070 120.154 119.950 0.224 0.000 2.592 498 F HA 0.403 4.929 4.527 -0.002 0.000 0.280 498 F C 2.366 178.298 175.800 0.220 0.000 1.083 498 F CA 0.031 58.189 58.000 0.262 0.000 1.365 498 F CB -0.758 38.321 39.000 0.132 0.000 1.100 498 F HN 0.129 nan 8.300 nan 0.000 0.633 499 G N 1.305 110.328 108.800 0.371 0.000 2.475 499 G HA2 -0.376 3.583 3.960 -0.002 0.000 0.220 499 G HA3 -0.376 3.583 3.960 -0.002 0.000 0.220 499 G C 1.367 176.262 174.900 -0.009 0.000 1.125 499 G CA 1.439 46.583 45.100 0.073 0.000 0.755 499 G HN 0.531 nan 8.290 nan 0.000 0.565 500 N N -0.686 117.969 118.700 -0.075 0.000 2.223 500 N HA -0.170 4.569 4.740 -0.002 0.000 0.185 500 N C 1.768 177.123 175.510 -0.257 0.000 1.016 500 N CA 1.403 54.297 53.050 -0.261 0.000 0.863 500 N CB -0.581 37.656 38.487 -0.418 0.000 0.983 500 N HN 0.427 nan 8.380 nan 0.000 0.429 501 Y N -0.028 120.235 120.300 -0.061 0.000 2.314 501 Y HA 0.069 4.617 4.550 -0.002 0.000 0.293 501 Y C 2.328 178.174 175.900 -0.090 0.000 1.129 501 Y CA 0.512 58.576 58.100 -0.060 0.000 1.201 501 Y CB -0.148 38.288 38.460 -0.040 0.000 0.999 501 Y HN -0.012 nan 8.280 nan 0.000 0.541 502 V N -1.102 118.836 119.914 0.040 0.000 2.358 502 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 502 V C 2.172 178.136 176.094 -0.216 0.000 1.047 502 V CA 1.550 63.809 62.300 -0.068 0.000 1.035 502 V CB -0.753 31.043 31.823 -0.045 0.000 0.658 502 V HN 0.220 nan 8.190 nan 0.000 0.452 503 V N -0.265 119.528 119.914 -0.200 0.000 2.407 503 V HA -0.322 3.797 4.120 -0.002 0.000 0.248 503 V C 2.441 178.423 176.094 -0.187 0.000 1.055 503 V CA 1.984 64.143 62.300 -0.235 0.000 1.049 503 V CB -0.822 30.874 31.823 -0.211 0.000 0.662 503 V HN 0.592 nan 8.190 nan 0.000 0.455 504 Q N -1.124 118.592 119.800 -0.140 0.000 2.084 504 Q HA -0.252 4.087 4.340 -0.002 0.000 0.202 504 Q C 2.480 178.440 176.000 -0.068 0.000 0.978 504 Q CA 1.991 57.741 55.803 -0.089 0.000 0.844 504 Q CB -0.582 28.121 28.738 -0.059 0.000 0.898 504 Q HN 0.729 nan 8.270 nan 0.000 0.426 505 C N 0.721 119.975 119.300 -0.078 0.000 2.413 505 C HA -0.178 4.281 4.460 -0.002 0.000 0.276 505 C C 2.609 177.511 174.990 -0.147 0.000 1.236 505 C CA 0.993 59.964 59.018 -0.078 0.000 1.735 505 C CB -0.799 26.902 27.740 -0.065 0.000 2.031 505 C HN 0.531 nan 8.230 nan 0.000 0.474 506 M N -0.035 119.374 119.600 -0.319 0.000 2.080 506 M HA -0.166 4.313 4.480 -0.002 0.000 0.260 506 M C 2.066 178.320 176.300 -0.076 0.000 1.068 506 M CA 1.826 56.919 55.300 -0.345 0.000 1.109 506 M CB -0.632 31.649 32.600 -0.531 0.000 1.342 506 M HN 0.463 nan 8.290 nan 0.000 0.405 507 L N -0.064 121.128 121.223 -0.052 0.000 2.056 507 L HA -0.117 4.222 4.340 -0.002 0.000 0.207 507 L C 2.283 179.183 176.870 0.051 0.000 1.078 507 L CA 1.966 56.826 54.840 0.033 0.000 0.749 507 L CB -0.917 41.149 42.059 0.011 0.000 0.901 507 L HN 0.193 nan 8.230 nan 0.000 0.433 508 T N -0.013 114.553 114.554 0.020 0.000 2.788 508 T HA -0.146 4.202 4.350 -0.002 0.000 0.268 508 T C 1.980 176.704 174.700 0.041 0.000 1.044 508 T CA 1.954 64.070 62.100 0.026 0.000 1.139 508 T CB -0.335 68.542 68.868 0.015 0.000 0.867 508 T HN 0.316 nan 8.240 nan 0.000 0.454 509 I N 0.648 121.254 120.570 0.060 0.000 2.163 509 I HA -0.218 3.951 4.170 -0.002 0.000 0.243 509 I C 2.630 178.837 176.117 0.149 0.000 1.085 509 I CA 1.002 62.365 61.300 0.105 0.000 1.347 509 I CB -0.376 37.729 38.000 0.176 0.000 1.044 509 I HN 0.328 nan 8.210 nan 0.000 0.408 510 C N -0.139 119.311 119.300 0.250 0.000 2.446 510 C HA -0.158 4.301 4.460 -0.002 0.000 0.277 510 C C 3.099 178.178 174.990 0.149 0.000 1.275 510 C CA 0.406 59.630 59.018 0.342 0.000 1.727 510 C CB -1.082 26.894 27.740 0.393 0.000 2.010 510 C HN 0.632 nan 8.230 nan 0.000 0.486 511 C N 0.520 119.877 119.300 0.095 0.000 2.446 511 C HA -0.101 4.358 4.460 -0.002 0.000 0.277 511 C C 2.335 177.324 174.990 -0.002 0.000 1.275 511 C CA 1.112 60.157 59.018 0.045 0.000 1.727 511 C CB -1.302 26.463 27.740 0.042 0.000 2.010 511 C HN 0.580 nan 8.230 nan 0.000 0.486 512 D N 1.095 121.484 120.400 -0.019 0.000 2.123 512 D HA -0.096 4.542 4.640 -0.002 0.000 0.196 512 D C 2.290 178.515 176.300 -0.125 0.000 0.992 512 D CA 1.791 55.757 54.000 -0.058 0.000 0.833 512 D CB -0.523 40.243 40.800 -0.056 0.000 0.954 512 D HN 0.498 nan 8.370 nan 0.000 0.455 513 A N 0.364 123.050 122.820 -0.224 0.000 1.877 513 A HA -0.123 4.196 4.320 -0.002 0.000 0.216 513 A C 2.472 179.926 177.584 -0.216 0.000 1.186 513 A CA 1.198 52.983 52.037 -0.419 0.000 0.620 513 A CB -0.680 17.643 19.000 -1.129 0.000 0.822 513 A HN 0.163 nan 8.150 nan 0.000 0.443 514 V N 0.820 120.674 119.914 -0.099 0.000 2.667 514 V HA -0.125 3.994 4.120 -0.002 0.000 0.252 514 V C 2.501 178.572 176.094 -0.039 0.000 1.065 514 V CA 1.998 64.276 62.300 -0.037 0.000 1.083 514 V CB -0.343 31.488 31.823 0.012 0.000 0.692 514 V HN 0.779 nan 8.190 nan 0.000 0.468 515 S N -0.371 115.303 115.700 -0.043 0.000 2.605 515 S HA 0.307 4.776 4.470 -0.002 0.000 0.217 515 S C 1.555 176.130 174.600 -0.041 0.000 0.958 515 S CA 0.537 58.718 58.200 -0.033 0.000 0.919 515 S CB 0.490 63.677 63.200 -0.022 0.000 0.780 515 S HN 1.032 nan 8.310 nan 0.000 0.507 516 G N 1.985 110.748 108.800 -0.061 0.000 2.148 516 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.254 516 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.254 516 G C 0.853 175.720 174.900 -0.054 0.000 0.981 516 G CA 0.371 45.435 45.100 -0.059 0.000 0.670 516 G HN 0.556 nan 8.290 nan 0.000 0.528 517 R N -0.507 119.959 120.500 -0.058 0.000 2.275 517 R HA 0.129 4.468 4.340 -0.002 0.000 0.199 517 R C 1.329 177.594 176.300 -0.058 0.000 0.989 517 R CA 0.731 56.803 56.100 -0.046 0.000 1.016 517 R CB 0.313 30.593 30.300 -0.035 0.000 0.918 517 R HN 0.438 nan 8.270 nan 0.000 0.473 518 R N 1.131 121.573 120.500 -0.097 0.000 2.575 518 R HA 0.094 4.433 4.340 -0.002 0.000 0.293 518 R C -1.193 175.028 176.300 -0.131 0.000 0.983 518 R CA -0.697 55.333 56.100 -0.117 0.000 0.887 518 R CB 1.447 31.642 30.300 -0.175 0.000 1.184 518 R HN -0.228 nan 8.270 nan 0.000 0.445 519 Q N 2.092 121.849 119.800 -0.073 0.000 2.271 519 Q HA 0.047 4.386 4.340 -0.002 0.000 0.273 519 Q C 0.176 176.158 176.000 -0.029 0.000 1.051 519 Q CA 0.756 56.536 55.803 -0.039 0.000 0.901 519 Q CB 1.333 30.070 28.738 -0.001 0.000 1.174 519 Q HN 0.751 nan 8.270 nan 0.000 0.385 520 T N 0.216 114.765 114.554 -0.008 0.000 3.044 520 T HA 0.235 4.583 4.350 -0.002 0.000 0.250 520 T C 0.107 174.936 174.700 0.216 0.000 1.081 520 T CA -0.051 62.108 62.100 0.099 0.000 1.040 520 T CB 0.205 69.121 68.868 0.080 0.000 0.962 520 T HN 0.412 nan 8.240 nan 0.000 0.506 521 K N 1.919 122.398 120.400 0.132 0.000 2.297 521 K HA 0.516 4.834 4.320 -0.002 0.000 0.286 521 K C -0.315 176.391 176.600 0.178 0.000 1.053 521 K CA -0.106 56.273 56.287 0.154 0.000 0.940 521 K CB 0.911 33.450 32.500 0.065 0.000 1.019 521 K HN 0.444 nan 8.250 nan 0.000 0.475 522 E N 0.683 121.043 120.200 0.266 0.000 2.388 522 E HA 0.246 4.594 4.350 -0.002 0.000 0.282 522 E C -0.458 176.317 176.600 0.292 0.000 1.026 522 E CA -0.202 56.315 56.400 0.194 0.000 0.820 522 E CB 1.293 31.048 29.700 0.093 0.000 1.226 522 E HN 0.635 nan 8.360 nan 0.000 0.432 523 G N 1.725 110.639 108.800 0.191 0.000 2.249 523 G HA2 -0.159 3.799 3.960 -0.002 0.000 0.273 523 G HA3 -0.159 3.799 3.960 -0.002 0.000 0.273 523 G C 0.898 175.918 174.900 0.200 0.000 1.036 523 G CA 0.943 46.157 45.100 0.191 0.000 0.824 523 G HN 1.666 nan 8.290 nan 0.000 0.504 524 G N -2.349 106.554 108.800 0.173 0.000 2.160 524 G HA2 -0.045 3.914 3.960 -0.002 0.000 0.251 524 G HA3 -0.045 3.914 3.960 -0.002 0.000 0.251 524 G C 0.084 175.108 174.900 0.207 0.000 1.008 524 G CA 0.950 46.138 45.100 0.147 0.000 0.724 524 G HN 2.079 nan 8.290 nan 0.000 0.514 525 Y N -0.327 120.010 120.300 0.061 0.000 2.552 525 Y HA 0.532 5.081 4.550 -0.002 0.000 0.337 525 Y C -1.295 174.606 175.900 0.003 0.000 1.094 525 Y CA -1.331 56.743 58.100 -0.044 0.000 1.028 525 Y CB 1.976 40.309 38.460 -0.212 0.000 1.321 525 Y HN 0.047 nan 8.280 nan 0.000 0.456 526 D N 2.409 122.445 120.400 -0.606 0.000 2.380 526 D HA 0.157 4.796 4.640 -0.002 0.000 0.230 526 D C -0.210 175.947 176.300 -0.238 0.000 1.154 526 D CA 0.201 54.020 54.000 -0.301 0.000 0.859 526 D CB 0.430 41.038 40.800 -0.321 0.000 1.045 526 D HN 0.678 nan 8.370 nan 0.000 0.495 527 H N 2.241 121.386 119.070 0.126 0.000 2.555 527 H HA 0.258 4.813 4.556 -0.002 0.000 0.283 527 H C 1.728 177.177 175.328 0.201 0.000 1.037 527 H CA 0.464 56.647 56.048 0.225 0.000 1.169 527 H CB 0.535 30.448 29.762 0.252 0.000 1.375 527 H HN 0.489 nan 8.280 nan 0.000 0.582 528 A N 0.796 123.750 122.820 0.224 0.000 1.948 528 A HA -0.213 4.106 4.320 -0.002 0.000 0.220 528 A C 2.248 179.895 177.584 0.104 0.000 1.177 528 A CA 1.526 53.681 52.037 0.196 0.000 0.636 528 A CB -0.658 18.375 19.000 0.056 0.000 0.815 528 A HN 0.596 nan 8.150 nan 0.000 0.449 529 I N -0.467 120.116 120.570 0.021 0.000 2.264 529 I HA -0.249 3.920 4.170 -0.002 0.000 0.248 529 I C 2.347 178.341 176.117 -0.205 0.000 1.111 529 I CA 1.800 63.066 61.300 -0.058 0.000 1.382 529 I CB -0.034 37.950 38.000 -0.027 0.000 1.060 529 I HN 0.293 nan 8.210 nan 0.000 0.418 530 S N 0.616 116.122 115.700 -0.324 0.000 2.355 530 S HA -0.117 4.352 4.470 -0.002 0.000 0.222 530 S C 1.638 175.450 174.600 -1.313 0.000 1.031 530 S CA 1.346 58.999 58.200 -0.913 0.000 0.993 530 S CB -0.425 62.170 63.200 -1.008 0.000 0.859 530 S HN 0.429 nan 8.310 nan 0.000 0.453 531 F N 2.048 121.635 119.950 -0.606 0.000 2.171 531 F HA -0.100 4.426 4.527 -0.002 0.000 0.300 531 F C 2.646 178.375 175.800 -0.117 0.000 1.090 531 F CA 0.988 58.869 58.000 -0.199 0.000 1.293 531 F CB -0.594 38.429 39.000 0.038 0.000 1.013 531 F HN 0.205 nan 8.300 nan 0.000 0.486 532 Q N -0.324 119.484 119.800 0.014 0.000 2.124 532 Q HA -0.224 4.115 4.340 -0.002 0.000 0.202 532 Q C 1.930 177.887 176.000 -0.072 0.000 0.977 532 Q CA 1.551 57.347 55.803 -0.012 0.000 0.850 532 Q CB -0.282 28.436 28.738 -0.033 0.000 0.901 532 Q HN 0.329 nan 8.270 nan 0.000 0.429 533 D N -0.166 120.107 120.400 -0.211 0.000 2.084 533 D HA -0.160 4.479 4.640 -0.002 0.000 0.196 533 D C 1.513 177.740 176.300 -0.123 0.000 0.985 533 D CA 1.016 54.882 54.000 -0.224 0.000 0.826 533 D CB 0.005 40.584 40.800 -0.368 0.000 0.978 533 D HN 0.296 nan 8.370 nan 0.000 0.456 534 W N 0.779 122.056 121.300 -0.038 0.000 2.363 534 W HA -0.096 4.562 4.660 -0.002 0.000 0.296 534 W C 2.265 178.793 176.519 0.015 0.000 1.212 534 W CA -0.022 57.300 57.345 -0.038 0.000 1.260 534 W CB -1.432 28.146 29.460 0.195 0.000 1.131 534 W HN 0.108 nan 8.180 nan 0.000 0.530 535 L N 1.564 122.951 121.223 0.272 0.000 2.017 535 L HA -0.165 4.174 4.340 -0.002 0.000 0.208 535 L C 2.445 179.392 176.870 0.127 0.000 1.073 535 L CA 2.215 57.176 54.840 0.202 0.000 0.745 535 L CB -1.166 40.987 42.059 0.156 0.000 0.894 535 L HN -0.088 nan 8.230 nan 0.000 0.432 536 K N -0.546 119.885 120.400 0.052 0.000 2.103 536 K HA -0.226 4.093 4.320 -0.002 0.000 0.207 536 K C 2.074 178.696 176.600 0.035 0.000 1.048 536 K CA 1.721 58.022 56.287 0.024 0.000 0.930 536 K CB -0.018 32.464 32.500 -0.029 0.000 0.716 536 K HN 0.345 nan 8.250 nan 0.000 0.444 537 K N 0.333 120.701 120.400 -0.054 0.000 2.057 537 K HA -0.076 4.243 4.320 -0.002 0.000 0.206 537 K C 2.079 178.689 176.600 0.017 0.000 1.050 537 K CA 1.357 57.563 56.287 -0.135 0.000 0.935 537 K CB -0.100 32.054 32.500 -0.576 0.000 0.715 537 K HN 0.098 nan 8.250 nan 0.000 0.439 538 L N 0.427 121.718 121.223 0.114 0.000 2.046 538 L HA -0.219 4.119 4.340 -0.002 0.000 0.208 538 L C 2.793 179.736 176.870 0.121 0.000 1.077 538 L CA 1.301 56.244 54.840 0.172 0.000 0.747 538 L CB -0.666 41.517 42.059 0.207 0.000 0.896 538 L HN 0.404 nan 8.230 nan 0.000 0.432 539 H N -0.589 118.506 119.070 0.043 0.000 2.353 539 H HA -0.176 4.379 4.556 -0.002 0.000 0.300 539 H C 2.424 177.762 175.328 0.017 0.000 1.090 539 H CA 1.840 57.903 56.048 0.025 0.000 1.327 539 H CB 0.263 30.037 29.762 0.020 0.000 1.383 539 H HN 0.271 nan 8.280 nan 0.000 0.508 540 S N -0.165 115.610 115.700 0.124 0.000 2.368 540 S HA -0.161 4.308 4.470 -0.002 0.000 0.225 540 S C 2.353 176.952 174.600 -0.002 0.000 1.030 540 S CA 1.418 59.654 58.200 0.059 0.000 0.999 540 S CB -0.174 63.073 63.200 0.077 0.000 0.844 540 S HN 0.381 nan 8.310 nan 0.000 0.459 541 R N 0.900 121.413 120.500 0.021 0.000 2.066 541 R HA 0.074 4.413 4.340 -0.002 0.000 0.232 541 R C 2.089 178.381 176.300 -0.012 0.000 1.131 541 R CA 1.891 58.007 56.100 0.027 0.000 0.955 541 R CB -1.198 29.141 30.300 0.066 0.000 0.851 541 R HN 0.354 nan 8.270 nan 0.000 0.432 542 V N 0.203 120.085 119.914 -0.054 0.000 2.407 542 V HA -0.234 3.884 4.120 -0.002 0.000 0.248 542 V C 2.022 178.042 176.094 -0.124 0.000 1.055 542 V CA 2.322 64.569 62.300 -0.089 0.000 1.049 542 V CB -0.643 31.116 31.823 -0.106 0.000 0.662 542 V HN 0.465 nan 8.190 nan 0.000 0.455 543 T N -0.309 114.126 114.554 -0.199 0.000 2.652 543 T HA -0.236 4.113 4.350 -0.002 0.000 0.267 543 T C 1.954 176.601 174.700 -0.089 0.000 1.039 543 T CA 1.689 63.675 62.100 -0.191 0.000 1.153 543 T CB -0.230 68.498 68.868 -0.234 0.000 0.863 543 T HN 0.452 nan 8.240 nan 0.000 0.428 544 K N 0.606 120.981 120.400 -0.041 0.000 2.097 544 K HA -0.040 4.279 4.320 -0.002 0.000 0.206 544 K C 1.743 178.366 176.600 0.038 0.000 1.049 544 K CA 0.889 57.182 56.287 0.010 0.000 0.933 544 K CB 0.082 32.599 32.500 0.028 0.000 0.717 544 K HN 0.176 nan 8.250 nan 0.000 0.442 545 E N 0.569 120.793 120.200 0.040 0.000 2.437 545 E HA -0.004 4.345 4.350 -0.002 0.000 0.195 545 E C 1.234 177.885 176.600 0.085 0.000 1.029 545 E CA -0.027 56.434 56.400 0.103 0.000 0.948 545 E CB 0.435 30.234 29.700 0.165 0.000 1.082 545 E HN 0.330 nan 8.360 nan 0.000 0.456 546 R N -0.090 120.394 120.500 -0.026 0.000 2.105 546 R HA -0.142 4.197 4.340 -0.002 0.000 0.239 546 R C 1.511 177.759 176.300 -0.086 0.000 1.135 546 R CA 1.180 57.217 56.100 -0.104 0.000 0.967 546 R CB -0.469 29.698 30.300 -0.221 0.000 0.861 546 R HN 0.191 nan 8.270 nan 0.000 0.442 547 H N 0.846 119.951 119.070 0.059 0.000 2.326 547 H HA 0.037 4.591 4.556 -0.002 0.000 0.301 547 H C 2.194 177.577 175.328 0.091 0.000 1.081 547 H CA 1.624 57.704 56.048 0.053 0.000 1.334 547 H CB -0.129 29.651 29.762 0.031 0.000 1.385 547 H HN 0.283 nan 8.280 nan 0.000 0.504 548 R N 0.296 120.954 120.500 0.264 0.000 2.075 548 R HA -0.053 4.286 4.340 -0.002 0.000 0.232 548 R C 2.648 179.252 176.300 0.506 0.000 1.126 548 R CA 0.674 56.957 56.100 0.304 0.000 0.963 548 R CB -0.175 30.258 30.300 0.222 0.000 0.858 548 R HN 0.193 nan 8.270 nan 0.000 0.435 549 L N 0.565 122.045 121.223 0.427 0.000 2.083 549 L HA -0.171 4.168 4.340 -0.002 0.000 0.209 549 L C 2.399 179.411 176.870 0.237 0.000 1.083 549 L CA 1.465 56.490 54.840 0.309 0.000 0.752 549 L CB -0.462 41.636 42.059 0.065 0.000 0.899 549 L HN 0.286 nan 8.230 nan 0.000 0.433 550 S N -0.527 115.256 115.700 0.138 0.000 2.547 550 S HA -0.121 4.347 4.470 -0.002 0.000 0.235 550 S C 1.871 176.481 174.600 0.017 0.000 0.980 550 S CA 0.429 58.664 58.200 0.059 0.000 0.941 550 S CB -0.348 62.867 63.200 0.026 0.000 0.763 550 S HN 0.410 nan 8.310 nan 0.000 0.532 551 R N -0.364 120.133 120.500 -0.005 0.000 2.236 551 R HA 0.240 4.579 4.340 -0.002 0.000 0.208 551 R C -0.577 175.400 176.300 -0.538 0.000 1.036 551 R CA 0.526 56.439 56.100 -0.312 0.000 1.001 551 R CB -0.046 29.948 30.300 -0.510 0.000 0.896 551 R HN 0.434 nan 8.270 nan 0.000 0.464 552 F N -1.234 118.736 119.950 0.033 0.000 2.508 552 F HA 0.249 4.774 4.527 -0.002 0.000 0.325 552 F C 1.393 177.171 175.800 -0.038 0.000 1.090 552 F CA -0.776 57.222 58.000 -0.002 0.000 0.945 552 F CB 1.923 40.923 39.000 -0.000 0.000 1.156 552 F HN -0.260 nan 8.300 nan 0.000 0.463 553 S N 0.513 116.285 115.700 0.121 0.000 2.374 553 S HA -0.238 4.230 4.470 -0.002 0.000 0.227 553 S C 2.232 176.838 174.600 0.010 0.000 1.037 553 S CA 1.970 60.199 58.200 0.047 0.000 1.024 553 S CB -0.446 62.776 63.200 0.038 0.000 0.861 553 S HN 0.796 nan 8.310 nan 0.000 0.456 554 S N 1.564 117.248 115.700 -0.027 0.000 2.382 554 S HA -0.039 4.430 4.470 -0.002 0.000 0.228 554 S C 2.084 176.617 174.600 -0.111 0.000 1.027 554 S CA 1.169 59.285 58.200 -0.139 0.000 0.991 554 S CB -1.144 61.882 63.200 -0.290 0.000 0.823 554 S HN 0.530 nan 8.310 nan 0.000 0.469 555 G N 1.929 110.698 108.800 -0.052 0.000 2.404 555 G HA2 -0.097 3.861 3.960 -0.002 0.000 0.215 555 G HA3 -0.097 3.861 3.960 -0.002 0.000 0.215 555 G C 1.518 176.403 174.900 -0.024 0.000 1.174 555 G CA 0.646 45.715 45.100 -0.053 0.000 0.780 555 G HN 0.561 nan 8.290 nan 0.000 0.537 556 K N 0.499 120.902 120.400 0.005 0.000 2.103 556 K HA -0.087 4.232 4.320 -0.002 0.000 0.207 556 K C 2.527 179.119 176.600 -0.013 0.000 1.048 556 K CA 1.306 57.591 56.287 -0.003 0.000 0.930 556 K CB -0.123 32.379 32.500 0.004 0.000 0.716 556 K HN 0.217 nan 8.250 nan 0.000 0.444 557 K N 0.412 120.800 120.400 -0.020 0.000 2.057 557 K HA -0.066 4.253 4.320 -0.002 0.000 0.207 557 K C 2.165 178.751 176.600 -0.024 0.000 1.049 557 K CA 1.455 57.731 56.287 -0.018 0.000 0.931 557 K CB -0.045 32.441 32.500 -0.023 0.000 0.714 557 K HN 0.127 nan 8.250 nan 0.000 0.440 558 M N 0.304 119.877 119.600 -0.044 0.000 2.132 558 M HA -0.128 4.351 4.480 -0.002 0.000 0.263 558 M C 2.199 178.483 176.300 -0.027 0.000 1.065 558 M CA 1.489 56.763 55.300 -0.042 0.000 1.122 558 M CB -0.354 32.201 32.600 -0.074 0.000 1.365 558 M HN 0.119 nan 8.290 nan 0.000 0.411 559 I N 0.251 120.801 120.570 -0.033 0.000 2.208 559 I HA -0.307 3.862 4.170 -0.002 0.000 0.245 559 I C 2.534 178.646 176.117 -0.009 0.000 1.097 559 I CA 1.545 62.827 61.300 -0.030 0.000 1.363 559 I CB -0.404 37.574 38.000 -0.037 0.000 1.051 559 I HN 0.387 nan 8.210 nan 0.000 0.413 560 E N 0.381 120.578 120.200 -0.006 0.000 2.106 560 E HA -0.196 4.153 4.350 -0.002 0.000 0.192 560 E C 2.039 178.645 176.600 0.011 0.000 0.984 560 E CA 1.661 58.063 56.400 0.003 0.000 0.806 560 E CB 0.073 29.775 29.700 0.003 0.000 0.750 560 E HN 0.382 nan 8.360 nan 0.000 0.458 561 T N 1.355 115.915 114.554 0.010 0.000 2.708 561 T HA -0.144 4.205 4.350 -0.002 0.000 0.266 561 T C 1.851 176.570 174.700 0.032 0.000 1.037 561 T CA 1.326 63.437 62.100 0.019 0.000 1.146 561 T CB -0.195 68.683 68.868 0.015 0.000 0.865 561 T HN 0.154 nan 8.240 nan 0.000 0.435 562 L N 0.663 121.912 121.223 0.043 0.000 2.083 562 L HA -0.057 4.282 4.340 -0.002 0.000 0.209 562 L C 2.992 179.903 176.870 0.069 0.000 1.083 562 L CA 1.107 55.994 54.840 0.079 0.000 0.752 562 L CB -0.619 41.511 42.059 0.118 0.000 0.899 562 L HN 0.231 nan 8.230 nan 0.000 0.433 563 A N 0.271 123.117 122.820 0.044 0.000 1.902 563 A HA -0.240 4.079 4.320 -0.002 0.000 0.217 563 A C 2.027 179.627 177.584 0.027 0.000 1.181 563 A CA 2.130 54.188 52.037 0.034 0.000 0.623 563 A CB -0.806 18.206 19.000 0.020 0.000 0.818 563 A HN 0.539 nan 8.150 nan 0.000 0.443 564 N N -0.701 118.013 118.700 0.023 0.000 2.244 564 N HA -0.117 4.622 4.740 -0.002 0.000 0.183 564 N C 1.635 177.155 175.510 0.017 0.000 1.016 564 N CA 1.032 54.093 53.050 0.018 0.000 0.866 564 N CB -0.168 38.328 38.487 0.016 0.000 0.980 564 N HN 0.375 nan 8.380 nan 0.000 0.430 565 L N 1.882 123.118 121.223 0.023 0.000 2.017 565 L HA -0.096 4.243 4.340 -0.002 0.000 0.208 565 L C 2.242 179.119 176.870 0.011 0.000 1.073 565 L CA 1.548 56.398 54.840 0.018 0.000 0.745 565 L CB -0.519 41.556 42.059 0.026 0.000 0.894 565 L HN 0.018 nan 8.230 nan 0.000 0.432 566 R N -0.755 119.755 120.500 0.017 0.000 2.117 566 R HA -0.091 4.247 4.340 -0.002 0.000 0.243 566 R C 1.006 177.310 176.300 0.006 0.000 1.143 566 R CA 1.005 57.111 56.100 0.010 0.000 0.968 566 R CB -0.122 30.192 30.300 0.023 0.000 0.863 566 R HN 0.420 nan 8.270 nan 0.000 0.444 567 S N 0.000 115.705 115.700 0.009 0.000 2.498 567 S HA 0.000 4.469 4.470 -0.002 0.000 0.327 567 S CA 0.000 58.204 58.200 0.006 0.000 1.107 567 S CB 0.000 63.205 63.200 0.008 0.000 0.593 567 S HN 0.000 nan 8.310 nan 0.000 0.517