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 2q9i_1_B DATA FIRST_RESID 157 DATA SEQUENCE VNSNIPTNLR VLRSILENLR SKIQKLESDV SAQMEYCRTP CTVScNIPVV DATA SEQUENCE SGKEcEEIIR KGGETSEMYL IQPDSSVKPY RVYcDMNTEN GGWTVIQNRQ DATA SEQUENCE DGSVDFGRKW DPYKQGFGNV ATNTDGKNYc GLPGEYWLGN DKISQLTRMG DATA SEQUENCE PTELLIEMED WKGDKVKAHY GGFTVQNEAN KYQISVNKYR GTAGNALMDG DATA SEQUENCE ASQLMGENRT MTIHNGMFFS TYDRDNDGWL TSDPRKQcSK EDGGGWWYNR DATA SEQUENCE cHAANPNGRY YWGGQYTWDM AKHGTDDGVV WMNWKGSWYS MRKMSMKIRP DATA SEQUENCE FFP 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 157 V HA 0.000 nan 4.120 nan 0.000 0.244 157 V C 0.000 176.093 176.094 -0.001 0.000 1.182 157 V CA 0.000 62.299 62.300 -0.001 0.000 1.235 157 V CB 0.000 31.822 31.823 -0.001 0.000 1.184 158 N N 2.061 120.761 118.700 -0.001 0.000 2.139 158 N HA -0.126 4.614 4.740 0.000 0.000 0.251 158 N C 0.443 175.953 175.510 -0.001 0.000 1.227 158 N CA 1.576 54.626 53.050 -0.001 0.000 0.839 158 N CB 0.120 38.606 38.487 -0.001 0.000 1.081 158 N HN 1.725 nan 8.380 nan 0.000 0.460 159 S N 0.064 115.764 115.700 -0.001 0.000 3.706 159 S HA -0.203 4.268 4.470 0.000 0.000 0.363 159 S C 0.579 175.178 174.600 -0.001 0.000 0.999 159 S CA 0.775 58.975 58.200 -0.001 0.000 1.143 159 S CB -1.709 61.490 63.200 -0.001 0.000 0.902 159 S HN 0.769 nan 8.310 nan 0.000 0.476 160 N N 1.604 120.303 118.700 -0.001 0.000 2.013 160 N HA 0.001 4.741 4.740 0.000 0.000 0.195 160 N C 1.141 176.650 175.510 -0.002 0.000 1.051 160 N CA 1.960 55.009 53.050 -0.001 0.000 0.851 160 N CB -0.063 38.423 38.487 -0.001 0.000 1.044 160 N HN 0.787 nan 8.380 nan 0.000 0.422 161 I N -1.744 118.825 120.570 -0.002 0.000 2.692 161 I HA 0.397 4.567 4.170 0.000 0.000 0.285 161 I C -2.397 173.719 176.117 -0.002 0.000 1.191 161 I CA -1.763 59.536 61.300 -0.002 0.000 1.128 161 I CB 0.471 38.470 38.000 -0.002 0.000 1.585 161 I HN 0.031 nan 8.210 nan 0.000 0.558 162 P HA 0.067 nan 4.420 nan 0.000 0.209 162 P C 1.161 178.460 177.300 -0.002 0.000 1.158 162 P CA 1.197 64.296 63.100 -0.002 0.000 0.899 162 P CB 0.341 32.040 31.700 -0.002 0.000 0.756 163 T N -0.079 114.474 114.554 -0.002 0.000 3.113 163 T HA -0.066 4.284 4.350 0.000 0.000 0.263 163 T C 1.720 176.419 174.700 -0.002 0.000 1.143 163 T CA 0.849 62.948 62.100 -0.002 0.000 1.090 163 T CB -0.916 67.951 68.868 -0.002 0.000 0.922 163 T HN 0.315 nan 8.240 nan 0.000 0.521 164 N N 0.956 119.655 118.700 -0.002 0.000 2.062 164 N HA -0.071 4.669 4.740 0.000 0.000 0.191 164 N C 0.408 175.916 175.510 -0.003 0.000 1.042 164 N CA 0.681 53.729 53.050 -0.002 0.000 0.845 164 N CB -0.102 38.384 38.487 -0.002 0.000 1.024 164 N HN 0.177 nan 8.380 nan 0.000 0.424 165 L N 1.484 122.706 121.223 -0.002 0.000 2.821 165 L HA 0.154 4.494 4.340 0.000 0.000 0.239 165 L C 1.044 177.913 176.870 -0.002 0.000 1.391 165 L CA 0.395 55.234 54.840 -0.002 0.000 1.231 165 L CB 0.057 42.115 42.059 -0.002 0.000 1.598 165 L HN 0.176 nan 8.230 nan 0.000 0.428 166 R N -0.735 119.764 120.500 -0.003 0.000 2.476 166 R HA 0.094 4.434 4.340 0.000 0.000 0.276 166 R C 1.564 177.862 176.300 -0.004 0.000 0.941 166 R CA 0.268 56.366 56.100 -0.003 0.000 1.088 166 R CB 0.278 30.576 30.300 -0.003 0.000 1.216 166 R HN 0.286 nan 8.270 nan 0.000 0.533 167 V N -0.786 119.125 119.914 -0.004 0.000 3.383 167 V HA -0.020 4.100 4.120 0.000 0.000 0.272 167 V C 1.379 177.470 176.094 -0.005 0.000 1.181 167 V CA 1.255 63.552 62.300 -0.005 0.000 1.171 167 V CB -0.577 31.243 31.823 -0.005 0.000 0.800 167 V HN 0.238 nan 8.190 nan 0.000 0.515 168 L N -0.488 120.732 121.223 -0.004 0.000 2.217 168 L HA -0.005 4.335 4.340 0.000 0.000 0.211 168 L C 2.934 179.801 176.870 -0.005 0.000 1.107 168 L CA 1.293 56.130 54.840 -0.005 0.000 0.783 168 L CB -0.655 41.401 42.059 -0.004 0.000 0.919 168 L HN 0.311 nan 8.230 nan 0.000 0.442 169 R N 0.123 120.620 120.500 -0.005 0.000 2.062 169 R HA -0.159 4.181 4.340 0.000 0.000 0.231 169 R C 2.450 178.746 176.300 -0.006 0.000 1.136 169 R CA 2.051 58.148 56.100 -0.005 0.000 0.948 169 R CB -0.630 29.667 30.300 -0.005 0.000 0.845 169 R HN 0.232 nan 8.270 nan 0.000 0.430 170 S N 0.578 116.274 115.700 -0.006 0.000 2.359 170 S HA -0.114 4.356 4.470 0.000 0.000 0.223 170 S C 2.161 176.756 174.600 -0.009 0.000 1.039 170 S CA 1.379 59.575 58.200 -0.007 0.000 1.042 170 S CB -0.210 62.986 63.200 -0.007 0.000 0.915 170 S HN 0.288 nan 8.310 nan 0.000 0.439 171 I N 1.246 121.810 120.570 -0.009 0.000 2.076 171 I HA -0.154 4.016 4.170 0.000 0.000 0.237 171 I C 2.395 178.505 176.117 -0.011 0.000 1.059 171 I CA 1.306 62.600 61.300 -0.010 0.000 1.317 171 I CB -1.617 36.377 38.000 -0.010 0.000 1.037 171 I HN 0.326 nan 8.210 nan 0.000 0.398 172 L N 0.679 121.896 121.223 -0.009 0.000 2.012 172 L HA -0.192 4.148 4.340 0.000 0.000 0.210 172 L C 2.618 179.482 176.870 -0.010 0.000 1.073 172 L CA 1.674 56.508 54.840 -0.009 0.000 0.748 172 L CB -0.922 41.133 42.059 -0.007 0.000 0.891 172 L HN 0.281 nan 8.230 nan 0.000 0.431 173 E N -0.569 119.626 120.200 -0.009 0.000 2.058 173 E HA -0.274 4.076 4.350 0.000 0.000 0.194 173 E C 1.974 178.568 176.600 -0.010 0.000 0.997 173 E CA 1.329 57.723 56.400 -0.009 0.000 0.801 173 E CB -0.512 29.183 29.700 -0.008 0.000 0.746 173 E HN 0.530 nan 8.360 nan 0.000 0.450 174 N N 1.630 120.323 118.700 -0.011 0.000 2.025 174 N HA -0.186 4.554 4.740 0.000 0.000 0.194 174 N C 2.141 177.642 175.510 -0.014 0.000 1.044 174 N CA 1.276 54.318 53.050 -0.013 0.000 0.851 174 N CB -0.401 38.078 38.487 -0.013 0.000 1.036 174 N HN 0.135 nan 8.380 nan 0.000 0.422 175 L N 0.786 122.000 121.223 -0.015 0.000 2.043 175 L HA -0.150 4.190 4.340 0.000 0.000 0.212 175 L C 2.872 179.733 176.870 -0.015 0.000 1.075 175 L CA 1.231 56.061 54.840 -0.016 0.000 0.752 175 L CB -0.483 41.566 42.059 -0.016 0.000 0.891 175 L HN 0.286 nan 8.230 nan 0.000 0.432 176 R N -0.432 120.060 120.500 -0.013 0.000 2.200 176 R HA -0.141 4.199 4.340 0.000 0.000 0.234 176 R C 2.238 178.530 176.300 -0.013 0.000 1.127 176 R CA 1.548 57.641 56.100 -0.013 0.000 0.989 176 R CB 0.039 30.332 30.300 -0.011 0.000 0.869 176 R HN 0.317 nan 8.270 nan 0.000 0.459 177 S N 0.056 115.747 115.700 -0.014 0.000 2.421 177 S HA 0.042 4.512 4.470 0.000 0.000 0.224 177 S C 1.536 176.126 174.600 -0.016 0.000 1.035 177 S CA 0.313 58.505 58.200 -0.014 0.000 0.953 177 S CB 0.129 63.321 63.200 -0.013 0.000 0.810 177 S HN 0.185 nan 8.310 nan 0.000 0.497 178 K N 1.639 122.028 120.400 -0.017 0.000 2.147 178 K HA 0.088 4.408 4.320 0.000 0.000 0.205 178 K C 1.799 178.387 176.600 -0.020 0.000 1.049 178 K CA 0.902 57.178 56.287 -0.019 0.000 0.936 178 K CB -0.464 32.023 32.500 -0.021 0.000 0.722 178 K HN 0.423 nan 8.250 nan 0.000 0.446 179 I N 1.239 121.798 120.570 -0.019 0.000 2.353 179 I HA -0.225 3.945 4.170 0.000 0.000 0.248 179 I C 2.155 178.260 176.117 -0.019 0.000 1.119 179 I CA 0.776 62.065 61.300 -0.019 0.000 1.417 179 I CB -0.275 37.715 38.000 -0.017 0.000 1.078 179 I HN 0.111 nan 8.210 nan 0.000 0.421 180 Q N 0.989 120.778 119.800 -0.018 0.000 2.226 180 Q HA -0.225 4.115 4.340 0.000 0.000 0.204 180 Q C 1.988 177.975 176.000 -0.020 0.000 0.975 180 Q CA 1.258 57.050 55.803 -0.018 0.000 0.866 180 Q CB -0.314 28.414 28.738 -0.017 0.000 0.915 180 Q HN 0.367 nan 8.270 nan 0.000 0.440 181 K N 1.497 121.885 120.400 -0.020 0.000 1.991 181 K HA -0.038 4.282 4.320 0.000 0.000 0.207 181 K C 2.127 178.713 176.600 -0.023 0.000 1.045 181 K CA 0.907 57.181 56.287 -0.021 0.000 0.937 181 K CB -0.514 31.974 32.500 -0.021 0.000 0.720 181 K HN 0.115 nan 8.250 nan 0.000 0.438 182 L N 0.812 122.021 121.223 -0.023 0.000 2.043 182 L HA -0.240 4.100 4.340 0.000 0.000 0.212 182 L C 2.330 179.185 176.870 -0.025 0.000 1.075 182 L CA 1.928 56.754 54.840 -0.024 0.000 0.752 182 L CB -0.722 41.323 42.059 -0.024 0.000 0.891 182 L HN 0.358 nan 8.230 nan 0.000 0.432 183 E N -0.107 120.079 120.200 -0.025 0.000 2.160 183 E HA -0.166 4.184 4.350 0.000 0.000 0.195 183 E C 2.319 178.900 176.600 -0.032 0.000 0.991 183 E CA 1.400 57.784 56.400 -0.026 0.000 0.810 183 E CB -0.063 29.622 29.700 -0.024 0.000 0.742 183 E HN 0.422 nan 8.360 nan 0.000 0.466 184 S N 1.123 116.804 115.700 -0.032 0.000 2.338 184 S HA -0.155 4.315 4.470 0.000 0.000 0.218 184 S C 1.539 176.112 174.600 -0.046 0.000 1.032 184 S CA 1.168 59.344 58.200 -0.039 0.000 0.999 184 S CB -0.289 62.891 63.200 -0.034 0.000 0.905 184 S HN 0.251 nan 8.310 nan 0.000 0.439 185 D N 1.305 121.684 120.400 -0.034 0.000 2.116 185 D HA -0.098 4.542 4.640 0.000 0.000 0.193 185 D C 2.079 178.361 176.300 -0.030 0.000 0.998 185 D CA 1.077 55.061 54.000 -0.027 0.000 0.836 185 D CB -0.534 40.255 40.800 -0.018 0.000 0.951 185 D HN 0.227 nan 8.370 nan 0.000 0.449 186 V N 0.970 120.867 119.914 -0.030 0.000 2.490 186 V HA -0.200 3.920 4.120 0.000 0.000 0.250 186 V C 2.555 178.623 176.094 -0.043 0.000 1.061 186 V CA 1.439 63.722 62.300 -0.027 0.000 1.064 186 V CB -0.520 31.289 31.823 -0.024 0.000 0.670 186 V HN 0.109 nan 8.190 nan 0.000 0.461 187 S N 0.468 116.133 115.700 -0.057 0.000 2.348 187 S HA -0.189 4.281 4.470 0.000 0.000 0.221 187 S C 2.289 176.813 174.600 -0.128 0.000 1.033 187 S CA 1.583 59.737 58.200 -0.077 0.000 1.010 187 S CB -0.572 62.583 63.200 -0.076 0.000 0.891 187 S HN 0.661 nan 8.310 nan 0.000 0.442 188 A N 1.189 123.907 122.820 -0.171 0.000 1.865 188 A HA -0.192 4.128 4.320 0.000 0.000 0.217 188 A C 2.115 179.498 177.584 -0.335 0.000 1.191 188 A CA 1.970 53.794 52.037 -0.354 0.000 0.623 188 A CB -0.900 17.899 19.000 -0.335 0.000 0.826 188 A HN 0.414 nan 8.150 nan 0.000 0.444 189 Q N -1.303 118.446 119.800 -0.084 0.000 2.234 189 Q HA -0.146 4.194 4.340 0.000 0.000 0.206 189 Q C 1.849 177.866 176.000 0.029 0.000 0.980 189 Q CA 1.996 57.840 55.803 0.069 0.000 0.869 189 Q CB -0.419 28.358 28.738 0.065 0.000 0.912 189 Q HN 0.587 nan 8.270 nan 0.000 0.436 190 M N -0.315 119.265 119.600 -0.034 0.000 2.200 190 M HA -0.075 4.405 4.480 0.000 0.000 0.265 190 M C 1.362 177.643 176.300 -0.031 0.000 1.066 190 M CA 1.496 56.781 55.300 -0.025 0.000 1.127 190 M CB 0.019 32.596 32.600 -0.039 0.000 1.379 190 M HN 0.065 nan 8.290 nan 0.000 0.420 191 E N -0.919 119.223 120.200 -0.095 0.000 2.051 191 E HA -0.126 4.224 4.350 0.000 0.000 0.189 191 E C 2.037 178.632 176.600 -0.010 0.000 0.979 191 E CA 1.262 57.602 56.400 -0.101 0.000 0.803 191 E CB -0.662 28.912 29.700 -0.210 0.000 0.761 191 E HN 0.518 nan 8.360 nan 0.000 0.451 192 Y N 0.528 120.821 120.300 -0.012 0.000 2.241 192 Y HA -0.184 4.366 4.550 0.000 0.000 0.286 192 Y C 2.017 177.911 175.900 -0.010 0.000 1.166 192 Y CA 0.206 58.300 58.100 -0.011 0.000 1.203 192 Y CB -0.748 37.703 38.460 -0.014 0.000 0.977 192 Y HN 0.040 nan 8.280 nan 0.000 0.529 193 C N 0.769 120.160 119.300 0.151 0.000 2.329 193 C HA 0.143 4.603 4.460 0.000 0.000 0.399 193 C C 1.948 176.969 174.990 0.051 0.000 1.323 193 C CA -0.104 58.962 59.018 0.081 0.000 1.721 193 C CB -2.029 25.745 27.740 0.056 0.000 2.124 193 C HN 0.405 nan 8.230 nan 0.000 0.585 194 R N 0.350 120.884 120.500 0.057 0.000 2.279 194 R HA 0.046 4.386 4.340 0.000 0.000 0.195 194 R C 0.672 176.992 176.300 0.033 0.000 0.905 194 R CA 0.610 56.731 56.100 0.035 0.000 1.044 194 R CB 0.321 30.640 30.300 0.031 0.000 1.056 194 R HN 0.576 nan 8.270 nan 0.000 0.535 195 T N 0.488 115.068 114.554 0.042 0.000 2.840 195 T HA 0.440 4.790 4.350 0.000 0.000 0.287 195 T C -2.426 172.290 174.700 0.026 0.000 0.991 195 T CA -1.816 60.302 62.100 0.030 0.000 0.964 195 T CB 2.286 71.172 68.868 0.031 0.000 0.954 195 T HN -0.119 nan 8.240 nan 0.000 0.438 196 P HA 0.313 nan 4.420 nan 0.000 0.274 196 P C 0.445 177.748 177.300 0.005 0.000 1.231 196 P CA -0.526 62.582 63.100 0.012 0.000 0.790 196 P CB 0.440 32.146 31.700 0.011 0.000 0.951 197 C N 0.681 119.981 119.300 0.001 0.000 2.700 197 C HA 0.660 5.120 4.460 0.000 0.000 0.397 197 C C 0.742 175.729 174.990 -0.004 0.000 1.301 197 C CA -0.204 58.810 59.018 -0.007 0.000 2.219 197 C CB -0.564 27.172 27.740 -0.008 0.000 2.699 197 C HN 0.773 nan 8.230 nan 0.000 0.669 198 T N -0.483 114.066 114.554 -0.008 0.000 2.900 198 T HA 0.774 5.124 4.350 0.000 0.000 0.303 198 T C -0.507 174.186 174.700 -0.011 0.000 1.142 198 T CA -0.250 61.845 62.100 -0.007 0.000 1.007 198 T CB 1.094 69.958 68.868 -0.006 0.000 1.156 198 T HN 1.977 nan 8.240 nan 0.000 0.490 199 V N -1.820 118.087 119.914 -0.011 0.000 3.167 199 V HA 0.958 5.078 4.120 0.000 0.000 0.310 199 V C -0.641 175.444 176.094 -0.014 0.000 1.207 199 V CA -1.108 61.183 62.300 -0.015 0.000 1.059 199 V CB 1.937 33.752 31.823 -0.014 0.000 1.079 199 V HN 1.047 nan 8.190 nan 0.000 0.446 200 S N 0.096 115.785 115.700 -0.018 0.000 2.312 200 S HA 0.307 4.777 4.470 0.000 0.000 0.173 200 S C -0.580 174.013 174.600 -0.012 0.000 1.488 200 S CA -0.359 57.833 58.200 -0.014 0.000 1.239 200 S CB 0.489 63.680 63.200 -0.014 0.000 1.215 200 S HN 0.888 nan 8.310 nan 0.000 0.438 201 c N 3.610 122.204 118.600 -0.010 0.000 2.145 201 c HA 0.317 4.887 4.570 0.000 0.000 0.374 201 c C 0.894 174.981 174.090 -0.004 0.000 1.035 201 c CA -1.463 54.862 56.329 -0.005 0.000 1.431 201 c CB -1.957 40.546 42.510 -0.012 0.000 1.789 201 c HN 0.636 nan 8.230 nan 0.000 0.483 202 N N 2.148 120.854 118.700 0.010 0.000 2.458 202 N HA 0.172 4.912 4.740 0.000 0.000 0.258 202 N C -0.063 175.434 175.510 -0.021 0.000 1.219 202 N CA 0.309 53.361 53.050 0.002 0.000 0.902 202 N CB 0.809 39.306 38.487 0.018 0.000 1.076 202 N HN 0.569 nan 8.380 nan 0.000 0.455 203 I N 3.122 123.672 120.570 -0.033 0.000 2.396 203 I HA 0.156 4.326 4.170 0.000 0.000 0.289 203 I C -1.733 174.338 176.117 -0.077 0.000 1.056 203 I CA -1.644 59.622 61.300 -0.057 0.000 1.365 203 I CB 0.342 38.322 38.000 -0.035 0.000 1.407 203 I HN 0.177 nan 8.210 nan 0.000 0.509 204 P HA 0.006 nan 4.420 nan 0.000 0.265 204 P C 0.978 178.250 177.300 -0.047 0.000 1.193 204 P CA -0.178 62.836 63.100 -0.143 0.000 0.765 204 P CB 0.795 32.312 31.700 -0.304 0.000 0.823 205 V N 3.243 123.136 119.914 -0.035 0.000 2.255 205 V HA -0.151 3.969 4.120 0.000 0.000 0.247 205 V C 1.404 177.503 176.094 0.008 0.000 1.051 205 V CA 1.384 63.676 62.300 -0.015 0.000 1.018 205 V CB -0.399 31.412 31.823 -0.020 0.000 0.641 205 V HN 0.441 nan 8.190 nan 0.000 0.445 206 V N 0.556 120.489 119.914 0.032 0.000 2.585 206 V HA 0.367 4.487 4.120 0.000 0.000 0.296 206 V C 0.228 176.363 176.094 0.067 0.000 1.035 206 V CA 0.926 63.249 62.300 0.039 0.000 1.084 206 V CB 1.266 33.111 31.823 0.036 0.000 0.953 206 V HN 0.495 nan 8.190 nan 0.000 0.483 207 S N 3.789 119.494 115.700 0.008 0.000 2.811 207 S HA 1.014 5.484 4.470 0.000 0.000 0.311 207 S C -0.195 174.368 174.600 -0.063 0.000 1.152 207 S CA 0.099 58.291 58.200 -0.013 0.000 0.864 207 S CB 1.792 64.981 63.200 -0.018 0.000 1.226 207 S HN 1.522 nan 8.310 nan 0.000 0.541 208 G N 0.412 109.162 108.800 -0.085 0.000 2.500 208 G HA2 0.321 4.281 3.960 0.000 0.000 0.299 208 G HA3 0.321 4.281 3.960 0.000 0.000 0.299 208 G C -0.799 174.040 174.900 -0.101 0.000 1.242 208 G CA -0.469 44.573 45.100 -0.096 0.000 0.859 208 G HN 0.608 nan 8.290 nan 0.000 0.481 209 K N -0.071 120.272 120.400 -0.095 0.000 2.308 209 K HA 0.319 4.639 4.320 0.000 0.000 0.197 209 K C 0.006 176.549 176.600 -0.095 0.000 1.049 209 K CA 1.111 57.349 56.287 -0.082 0.000 0.991 209 K CB 0.416 32.882 32.500 -0.057 0.000 0.836 209 K HN 0.568 nan 8.250 nan 0.000 0.500 210 E N -1.809 118.327 120.200 -0.106 0.000 2.422 210 E HA 0.175 4.525 4.350 0.000 0.000 0.280 210 E C 0.048 176.569 176.600 -0.132 0.000 1.091 210 E CA -0.754 55.587 56.400 -0.097 0.000 0.849 210 E CB -0.180 29.492 29.700 -0.047 0.000 1.353 210 E HN -0.128 nan 8.360 nan 0.000 0.449 211 c N 0.108 118.636 118.600 -0.119 0.000 2.401 211 c HA -0.175 4.395 4.570 0.000 0.000 0.276 211 c C 2.348 176.313 174.090 -0.209 0.000 1.233 211 c CA 1.738 57.957 56.329 -0.183 0.000 1.753 211 c CB -0.917 41.538 42.510 -0.092 0.000 2.029 211 c HN 0.988 nan 8.230 nan 0.000 0.478 212 E N 1.776 121.871 120.200 -0.175 0.000 2.035 212 E HA -0.278 4.072 4.350 0.000 0.000 0.204 212 E C 1.960 178.455 176.600 -0.175 0.000 1.025 212 E CA 2.351 58.635 56.400 -0.195 0.000 0.835 212 E CB -0.706 28.885 29.700 -0.182 0.000 0.764 212 E HN 0.694 nan 8.360 nan 0.000 0.457 213 E N -0.074 120.035 120.200 -0.151 0.000 2.070 213 E HA -0.229 4.121 4.350 0.000 0.000 0.197 213 E C 2.287 178.793 176.600 -0.157 0.000 1.004 213 E CA 1.893 58.211 56.400 -0.137 0.000 0.805 213 E CB -0.357 29.274 29.700 -0.115 0.000 0.744 213 E HN 0.498 nan 8.360 nan 0.000 0.451 214 I N 0.900 121.347 120.570 -0.205 0.000 2.194 214 I HA -0.286 3.884 4.170 0.000 0.000 0.246 214 I C 2.681 178.651 176.117 -0.246 0.000 1.093 214 I CA 1.111 62.255 61.300 -0.260 0.000 1.355 214 I CB -0.280 37.447 38.000 -0.455 0.000 1.046 214 I HN 0.318 nan 8.210 nan 0.000 0.413 215 I N 0.688 121.113 120.570 -0.243 0.000 2.493 215 I HA -0.252 3.918 4.170 0.000 0.000 0.254 215 I C 2.403 178.443 176.117 -0.129 0.000 1.160 215 I CA 1.271 62.462 61.300 -0.182 0.000 1.445 215 I CB -0.154 37.749 38.000 -0.162 0.000 1.086 215 I HN 0.162 nan 8.210 nan 0.000 0.433 216 R N 0.409 120.832 120.500 -0.127 0.000 2.299 216 R HA -0.013 4.327 4.340 0.000 0.000 0.197 216 R C 1.045 177.293 176.300 -0.086 0.000 0.971 216 R CA 0.454 56.495 56.100 -0.100 0.000 1.030 216 R CB 0.057 30.297 30.300 -0.101 0.000 0.932 216 R HN 0.314 nan 8.270 nan 0.000 0.477 217 K N -0.529 119.815 120.400 -0.094 0.000 2.440 217 K HA 0.192 4.512 4.320 0.000 0.000 0.206 217 K C 0.545 177.108 176.600 -0.061 0.000 1.025 217 K CA 0.360 56.603 56.287 -0.074 0.000 1.135 217 K CB 1.448 33.901 32.500 -0.077 0.000 0.856 217 K HN 0.240 nan 8.250 nan 0.000 0.502 218 G N 0.839 109.601 108.800 -0.063 0.000 2.179 218 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 218 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 218 G C 0.469 175.347 174.900 -0.037 0.000 0.990 218 G CA -0.367 44.706 45.100 -0.045 0.000 0.646 218 G HN 0.409 nan 8.290 nan 0.000 0.517 219 G N 0.476 109.237 108.800 -0.066 0.000 2.734 219 G HA2 0.451 4.411 3.960 0.000 0.000 0.287 219 G HA3 0.451 4.411 3.960 0.000 0.000 0.287 219 G C 0.787 175.667 174.900 -0.033 0.000 0.728 219 G CA 0.656 45.728 45.100 -0.047 0.000 1.999 219 G HN 0.577 nan 8.290 nan 0.000 0.535 220 E N 0.702 120.906 120.200 0.008 0.000 2.152 220 E HA -0.060 4.290 4.350 0.000 0.000 0.192 220 E C 1.650 178.274 176.600 0.040 0.000 0.983 220 E CA 0.915 57.320 56.400 0.009 0.000 0.818 220 E CB 0.135 29.835 29.700 0.001 0.000 0.758 220 E HN 0.598 nan 8.360 nan 0.000 0.467 221 T N -1.102 113.494 114.554 0.071 0.000 2.922 221 T HA 0.348 4.698 4.350 0.000 0.000 0.285 221 T C 0.153 174.939 174.700 0.144 0.000 1.005 221 T CA -0.922 61.227 62.100 0.081 0.000 1.061 221 T CB 1.828 70.702 68.868 0.010 0.000 1.007 221 T HN -0.258 nan 8.240 nan 0.000 0.502 222 S N 2.726 118.498 115.700 0.120 0.000 2.416 222 S HA 0.463 4.933 4.470 0.000 0.000 0.287 222 S C 0.043 174.609 174.600 -0.056 0.000 1.139 222 S CA -0.749 57.506 58.200 0.090 0.000 1.058 222 S CB -0.329 62.993 63.200 0.205 0.000 0.967 222 S HN 0.900 nan 8.310 nan 0.000 0.495 223 E N 1.998 121.989 120.200 -0.348 0.000 2.357 223 E HA 0.314 4.664 4.350 0.000 0.000 0.264 223 E C -1.090 175.113 176.600 -0.662 0.000 1.164 223 E CA -1.070 55.020 56.400 -0.515 0.000 0.893 223 E CB 0.652 30.235 29.700 -0.194 0.000 1.619 223 E HN 0.403 nan 8.360 nan 0.000 0.464 224 M N 1.605 120.974 119.600 -0.385 0.000 2.200 224 M HA 0.317 4.797 4.480 0.000 0.000 0.355 224 M C -1.693 174.385 176.300 -0.370 0.000 1.283 224 M CA 0.092 55.263 55.300 -0.215 0.000 1.124 224 M CB 0.029 32.593 32.600 -0.060 0.000 1.625 224 M HN 0.641 nan 8.290 nan 0.000 0.463 225 Y N 3.237 123.470 120.300 -0.111 0.000 2.693 225 Y HA 0.600 5.150 4.550 -0.000 0.000 0.331 225 Y C -0.981 174.861 175.900 -0.096 0.000 1.092 225 Y CA -0.947 57.092 58.100 -0.102 0.000 1.131 225 Y CB 1.495 39.885 38.460 -0.117 0.000 1.318 225 Y HN 0.606 nan 8.280 nan 0.000 0.510 226 L N 3.417 124.691 121.223 0.085 0.000 2.325 226 L HA 0.635 4.975 4.340 0.000 0.000 0.281 226 L C -0.908 175.912 176.870 -0.083 0.000 1.004 226 L CA -0.672 54.153 54.840 -0.024 0.000 0.823 226 L CB 0.751 42.798 42.059 -0.020 0.000 1.236 226 L HN 0.509 nan 8.230 nan 0.000 0.415 227 I N 1.368 121.798 120.570 -0.234 0.000 2.740 227 I HA 0.641 4.811 4.170 0.000 0.000 0.303 227 I C -0.903 174.995 176.117 -0.366 0.000 1.044 227 I CA -0.726 60.404 61.300 -0.284 0.000 1.064 227 I CB 2.096 39.904 38.000 -0.320 0.000 1.249 227 I HN 0.767 nan 8.210 nan 0.000 0.433 228 Q N 5.018 124.691 119.800 -0.212 0.000 2.932 228 Q HA 0.422 4.762 4.340 0.000 0.000 0.248 228 Q C -2.333 173.627 176.000 -0.067 0.000 0.982 228 Q CA -1.664 54.066 55.803 -0.122 0.000 0.730 228 Q CB 1.709 30.415 28.738 -0.053 0.000 1.249 228 Q HN 0.495 nan 8.270 nan 0.000 0.476 229 P HA -0.168 nan 4.420 nan 0.000 0.217 229 P C -0.374 176.940 177.300 0.022 0.000 1.151 229 P CA 1.515 64.622 63.100 0.011 0.000 0.849 229 P CB 0.248 32.008 31.700 0.100 0.000 0.787 230 D N -4.221 116.203 120.400 0.040 0.000 2.756 230 D HA 0.255 4.895 4.640 0.000 0.000 0.226 230 D C 0.695 177.013 176.300 0.030 0.000 1.186 230 D CA -0.578 53.441 54.000 0.032 0.000 0.845 230 D CB 0.859 41.685 40.800 0.044 0.000 1.610 230 D HN -0.393 nan 8.370 nan 0.000 0.465 231 S N 0.368 116.079 115.700 0.019 0.000 2.400 231 S HA -0.176 4.294 4.470 0.000 0.000 0.232 231 S C 1.847 176.463 174.600 0.026 0.000 1.025 231 S CA 1.546 59.757 58.200 0.017 0.000 0.993 231 S CB -0.328 62.878 63.200 0.011 0.000 0.808 231 S HN 0.619 nan 8.310 nan 0.000 0.478 232 S N 1.163 116.882 115.700 0.032 0.000 2.461 232 S HA 0.029 4.499 4.470 0.000 0.000 0.228 232 S C 0.858 175.487 174.600 0.049 0.000 1.005 232 S CA 0.303 58.525 58.200 0.036 0.000 0.942 232 S CB -0.725 62.495 63.200 0.034 0.000 0.776 232 S HN 0.387 nan 8.310 nan 0.000 0.514 233 V N 0.957 120.910 119.914 0.065 0.000 2.583 233 V HA 0.441 4.561 4.120 0.000 0.000 0.287 233 V C 0.039 176.196 176.094 0.105 0.000 1.051 233 V CA -1.132 61.226 62.300 0.097 0.000 1.010 233 V CB 0.811 32.726 31.823 0.153 0.000 0.988 233 V HN 0.391 nan 8.190 nan 0.000 0.478 234 K N 5.871 126.338 120.400 0.111 0.000 2.416 234 K HA 0.303 4.623 4.320 0.000 0.000 0.283 234 K C -2.372 174.327 176.600 0.165 0.000 1.037 234 K CA -1.325 55.025 56.287 0.105 0.000 0.995 234 K CB 0.531 33.083 32.500 0.087 0.000 0.938 234 K HN 0.621 nan 8.250 nan 0.000 0.475 235 P HA -0.046 nan 4.420 nan 0.000 0.265 235 P C -1.409 175.961 177.300 0.116 0.000 1.193 235 P CA 0.404 63.529 63.100 0.042 0.000 0.765 235 P CB 0.084 31.780 31.700 -0.006 0.000 0.823 236 Y N 0.073 120.380 120.300 0.011 0.000 2.570 236 Y HA 0.655 5.205 4.550 0.000 0.000 0.345 236 Y C 0.090 175.995 175.900 0.009 0.000 1.014 236 Y CA -1.761 56.343 58.100 0.007 0.000 1.063 236 Y CB 1.235 39.698 38.460 0.005 0.000 1.272 236 Y HN 0.113 nan 8.280 nan 0.000 0.477 237 R N 1.347 121.946 120.500 0.164 0.000 2.539 237 R HA 0.643 4.983 4.340 0.000 0.000 0.275 237 R C -1.187 175.186 176.300 0.122 0.000 1.077 237 R CA -0.716 55.427 56.100 0.071 0.000 1.097 237 R CB 1.531 31.848 30.300 0.027 0.000 1.018 237 R HN 0.672 nan 8.270 nan 0.000 0.483 238 V N 2.797 122.756 119.914 0.075 0.000 3.147 238 V HA 0.240 4.360 4.120 0.000 0.000 0.299 238 V C -1.986 174.216 176.094 0.180 0.000 1.302 238 V CA -0.848 61.541 62.300 0.148 0.000 1.015 238 V CB 2.170 34.102 31.823 0.182 0.000 1.086 238 V HN 0.719 nan 8.190 nan 0.000 0.437 239 Y N 4.501 124.905 120.300 0.174 0.000 2.341 239 Y HA 0.633 5.183 4.550 0.000 0.000 0.340 239 Y C 0.053 176.101 175.900 0.247 0.000 0.997 239 Y CA -0.392 57.831 58.100 0.205 0.000 1.149 239 Y CB 1.020 39.613 38.460 0.221 0.000 1.171 239 Y HN 0.779 nan 8.280 nan 0.000 0.494 240 c N 5.948 124.507 118.600 -0.067 0.000 2.307 240 c HA 0.240 4.810 4.570 0.000 0.000 0.340 240 c C -0.234 173.903 174.090 0.079 0.000 1.275 240 c CA -0.794 55.571 56.329 0.060 0.000 1.811 240 c CB 0.036 42.510 42.510 -0.059 0.000 2.372 240 c HN 0.744 nan 8.230 nan 0.000 0.531 241 D N 3.928 124.503 120.400 0.292 0.000 2.396 241 D HA 0.291 4.931 4.640 0.000 0.000 0.225 241 D C 0.344 176.805 176.300 0.268 0.000 1.121 241 D CA -0.290 53.915 54.000 0.341 0.000 0.853 241 D CB 0.727 41.748 40.800 0.368 0.000 1.043 241 D HN 0.370 nan 8.370 nan 0.000 0.500 242 M N 2.867 122.571 119.600 0.173 0.000 2.475 242 M HA 0.210 4.690 4.480 0.000 0.000 0.283 242 M C 0.134 176.507 176.300 0.122 0.000 1.165 242 M CA -0.016 55.347 55.300 0.106 0.000 0.976 242 M CB -0.661 31.961 32.600 0.037 0.000 1.428 242 M HN 0.271 nan 8.290 nan 0.000 0.495 243 N N -0.131 118.670 118.700 0.168 0.000 2.612 243 N HA 0.050 4.790 4.740 0.000 0.000 0.224 243 N C 0.003 175.604 175.510 0.152 0.000 1.051 243 N CA 0.221 53.350 53.050 0.133 0.000 0.889 243 N CB 0.375 38.928 38.487 0.110 0.000 1.449 243 N HN 0.064 nan 8.380 nan 0.000 0.442 244 T N 2.651 117.310 114.554 0.174 0.000 2.831 244 T HA -0.009 4.341 4.350 0.000 0.000 0.291 244 T C -0.500 174.375 174.700 0.291 0.000 0.981 244 T CA 0.413 62.592 62.100 0.132 0.000 1.174 244 T CB -0.096 68.757 68.868 -0.025 0.000 0.929 244 T HN 0.213 nan 8.240 nan 0.000 0.532 245 E N 3.734 124.061 120.200 0.211 0.000 2.173 245 E HA -0.319 4.031 4.350 0.000 0.000 0.160 245 E C 0.478 177.262 176.600 0.308 0.000 1.581 245 E CA 0.035 56.592 56.400 0.262 0.000 0.618 245 E CB -1.089 28.803 29.700 0.319 0.000 1.049 245 E HN 0.741 nan 8.360 nan 0.000 0.311 246 N N -1.745 117.054 118.700 0.166 0.000 2.984 246 N HA -0.209 4.531 4.740 0.000 0.000 0.227 246 N C 0.596 176.114 175.510 0.013 0.000 0.903 246 N CA 1.857 54.948 53.050 0.069 0.000 0.995 246 N CB -1.573 36.929 38.487 0.024 0.000 1.065 246 N HN 0.972 nan 8.380 nan 0.000 0.585 247 G N -0.906 107.966 108.800 0.119 0.000 2.682 247 G HA2 0.258 4.218 3.960 0.000 0.000 0.256 247 G HA3 0.258 4.218 3.960 0.000 0.000 0.256 247 G C 0.982 175.725 174.900 -0.261 0.000 1.333 247 G CA 1.299 46.437 45.100 0.063 0.000 0.904 247 G HN 1.582 nan 8.290 nan 0.000 0.569 248 G N -2.668 106.023 108.800 -0.181 0.000 2.143 248 G HA2 -0.210 3.750 3.960 0.000 0.000 0.249 248 G HA3 -0.210 3.750 3.960 0.000 0.000 0.249 248 G C 0.381 175.110 174.900 -0.284 0.000 0.981 248 G CA 0.949 45.886 45.100 -0.272 0.000 0.665 248 G HN 1.409 nan 8.290 nan 0.000 0.528 249 W N 0.868 122.174 121.300 0.010 0.000 2.311 249 W HA 0.555 5.215 4.660 0.000 0.000 0.310 249 W C 0.509 177.060 176.519 0.054 0.000 1.274 249 W CA -0.302 57.066 57.345 0.037 0.000 1.215 249 W CB 1.105 30.592 29.460 0.046 0.000 1.227 249 W HN 0.034 nan 8.180 nan 0.000 0.523 250 T N 3.415 118.166 114.554 0.328 0.000 2.781 250 T HA 0.238 4.588 4.350 0.000 0.000 0.305 250 T C -0.063 174.792 174.700 0.258 0.000 1.001 250 T CA -0.668 61.577 62.100 0.241 0.000 0.950 250 T CB 0.419 69.388 68.868 0.168 0.000 0.955 250 T HN 0.064 nan 8.240 nan 0.000 0.471 251 V N 5.128 125.213 119.914 0.285 0.000 2.529 251 V HA 0.065 4.185 4.120 0.000 0.000 0.292 251 V C 0.937 177.069 176.094 0.064 0.000 1.028 251 V CA 0.162 62.570 62.300 0.180 0.000 1.074 251 V CB 0.430 32.409 31.823 0.260 0.000 0.958 251 V HN 0.773 nan 8.190 nan 0.000 0.481 252 I N 2.615 123.114 120.570 -0.117 0.000 3.172 252 I HA 0.164 4.334 4.170 0.000 0.000 0.278 252 I C 0.802 176.544 176.117 -0.624 0.000 1.174 252 I CA 1.044 62.166 61.300 -0.297 0.000 1.445 252 I CB 0.125 38.005 38.000 -0.200 0.000 1.175 252 I HN 0.662 nan 8.210 nan 0.000 0.447 253 Q N 0.913 120.442 119.800 -0.453 0.000 2.340 253 Q HA 0.360 4.700 4.340 0.000 0.000 0.276 253 Q C -1.822 174.039 176.000 -0.231 0.000 1.048 253 Q CA -0.507 55.125 55.803 -0.285 0.000 0.832 253 Q CB 2.369 31.196 28.738 0.149 0.000 1.373 253 Q HN 0.185 nan 8.270 nan 0.000 0.409 254 N N 1.552 120.150 118.700 -0.170 0.000 2.371 254 N HA 0.499 5.239 4.740 0.000 0.000 0.280 254 N C -1.890 173.584 175.510 -0.060 0.000 1.084 254 N CA -0.373 52.605 53.050 -0.119 0.000 0.892 254 N CB 1.320 39.731 38.487 -0.127 0.000 1.653 254 N HN 0.483 nan 8.380 nan 0.000 0.480 255 R N 2.003 122.453 120.500 -0.084 0.000 2.621 255 R HA 0.398 4.738 4.340 0.000 0.000 0.284 255 R C -0.253 176.052 176.300 0.007 0.000 0.998 255 R CA -0.418 55.653 56.100 -0.049 0.000 0.895 255 R CB 1.507 31.769 30.300 -0.063 0.000 1.195 255 R HN 0.925 nan 8.270 nan 0.000 0.450 256 Q N -0.460 119.340 119.800 0.001 0.000 1.812 256 Q HA 0.064 4.404 4.340 0.000 0.000 0.196 256 Q C -0.517 175.432 176.000 -0.086 0.000 0.679 256 Q CA 0.219 56.009 55.803 -0.022 0.000 0.793 256 Q CB 0.543 29.246 28.738 -0.059 0.000 1.215 256 Q HN 0.511 nan 8.270 nan 0.000 0.412 257 D N -0.450 119.785 120.400 -0.276 0.000 2.497 257 D HA 0.214 4.854 4.640 0.000 0.000 0.256 257 D C 1.024 176.955 176.300 -0.614 0.000 1.273 257 D CA 0.416 54.239 54.000 -0.295 0.000 0.812 257 D CB 0.553 41.320 40.800 -0.055 0.000 1.190 257 D HN 0.357 nan 8.370 nan 0.000 0.524 258 G N 1.011 109.175 108.800 -1.060 0.000 2.225 258 G HA2 -0.341 3.619 3.960 0.000 0.000 0.267 258 G HA3 -0.341 3.619 3.960 0.000 0.000 0.267 258 G C 1.073 175.876 174.900 -0.161 0.000 1.024 258 G CA 0.906 45.590 45.100 -0.694 0.000 0.784 258 G HN 0.810 nan 8.290 nan 0.000 0.507 259 S N -2.229 113.419 115.700 -0.086 0.000 2.562 259 S HA 0.476 4.946 4.470 0.000 0.000 0.221 259 S C 0.719 175.363 174.600 0.074 0.000 0.975 259 S CA 0.725 58.928 58.200 0.004 0.000 0.918 259 S CB 0.755 63.961 63.200 0.011 0.000 0.772 259 S HN 0.886 nan 8.310 nan 0.000 0.531 260 V N 2.116 122.124 119.914 0.157 0.000 2.656 260 V HA 0.401 4.521 4.120 0.000 0.000 0.307 260 V C -0.828 175.435 176.094 0.282 0.000 1.051 260 V CA -1.076 61.357 62.300 0.222 0.000 0.893 260 V CB 1.844 33.861 31.823 0.323 0.000 0.999 260 V HN 0.244 nan 8.190 nan 0.000 0.426 261 D N 2.422 122.890 120.400 0.114 0.000 2.339 261 D HA 0.160 4.800 4.640 0.000 0.000 0.256 261 D C 0.111 176.402 176.300 -0.016 0.000 1.214 261 D CA 0.180 54.219 54.000 0.067 0.000 0.877 261 D CB 0.844 41.613 40.800 -0.051 0.000 1.111 261 D HN 0.386 nan 8.370 nan 0.000 0.478 262 F N 1.477 121.472 119.950 0.075 0.000 2.727 262 F HA 0.262 4.789 4.527 0.000 0.000 0.302 262 F C 1.903 177.785 175.800 0.137 0.000 1.097 262 F CA -0.189 57.908 58.000 0.161 0.000 1.330 262 F CB 0.774 39.947 39.000 0.288 0.000 1.084 262 F HN 0.445 nan 8.300 nan 0.000 0.578 263 G N 1.808 110.716 108.800 0.180 0.000 3.161 263 G HA2 0.364 4.324 3.960 0.000 0.000 0.293 263 G HA3 0.364 4.324 3.960 0.000 0.000 0.293 263 G C 0.182 175.191 174.900 0.181 0.000 0.893 263 G CA -0.427 44.817 45.100 0.240 0.000 1.756 263 G HN 0.062 nan 8.290 nan 0.000 0.549 264 R N 0.633 121.161 120.500 0.047 0.000 2.856 264 R HA 0.443 4.784 4.340 0.000 0.000 0.258 264 R C 0.226 176.472 176.300 -0.090 0.000 1.066 264 R CA -0.904 55.117 56.100 -0.131 0.000 1.045 264 R CB 1.942 31.849 30.300 -0.654 0.000 1.178 264 R HN 0.238 nan 8.270 nan 0.000 0.499 265 K N 0.335 120.593 120.400 -0.236 0.000 2.284 265 K HA -0.056 4.264 4.320 0.000 0.000 0.243 265 K C 1.098 177.745 176.600 0.078 0.000 1.075 265 K CA -0.201 55.910 56.287 -0.294 0.000 0.868 265 K CB 0.308 32.682 32.500 -0.210 0.000 1.157 265 K HN 0.555 nan 8.250 nan 0.000 0.512 266 W N 1.613 122.891 121.300 -0.037 0.000 2.379 266 W HA -0.204 4.456 4.660 -0.000 0.000 0.307 266 W C 1.448 178.074 176.519 0.178 0.000 1.200 266 W CA 2.028 59.446 57.345 0.122 0.000 1.297 266 W CB -0.320 29.189 29.460 0.082 0.000 1.140 266 W HN 0.707 nan 8.180 nan 0.000 0.507 267 D N -0.286 120.279 120.400 0.274 0.000 2.117 267 D HA -0.157 4.483 4.640 0.000 0.000 0.197 267 D C -0.842 175.502 176.300 0.074 0.000 0.987 267 D CA 1.638 55.739 54.000 0.169 0.000 0.829 267 D CB -1.079 39.820 40.800 0.164 0.000 0.961 267 D HN 0.021 nan 8.370 nan 0.000 0.460 268 P HA -0.089 nan 4.420 nan 0.000 0.221 268 P C 0.637 178.014 177.300 0.129 0.000 1.150 268 P CA 0.935 64.050 63.100 0.026 0.000 0.800 268 P CB -0.048 31.555 31.700 -0.162 0.000 0.787 269 Y N -0.050 120.299 120.300 0.082 0.000 2.420 269 Y HA -0.032 4.518 4.550 0.000 0.000 0.292 269 Y C 2.402 178.227 175.900 -0.126 0.000 1.119 269 Y CA 1.133 59.247 58.100 0.023 0.000 1.229 269 Y CB -0.262 38.133 38.460 -0.108 0.000 1.026 269 Y HN -0.136 nan 8.280 nan 0.000 0.554 270 K N -0.297 120.056 120.400 -0.079 0.000 2.031 270 K HA -0.159 4.161 4.320 0.000 0.000 0.205 270 K C 1.793 178.366 176.600 -0.045 0.000 1.049 270 K CA 1.311 57.517 56.287 -0.134 0.000 0.939 270 K CB 0.052 32.525 32.500 -0.046 0.000 0.717 270 K HN 0.127 nan 8.250 nan 0.000 0.438 271 Q N 0.046 119.853 119.800 0.012 0.000 2.172 271 Q HA 0.089 4.429 4.340 0.000 0.000 0.200 271 Q C 0.719 176.717 176.000 -0.003 0.000 0.964 271 Q CA 1.154 56.962 55.803 0.008 0.000 0.855 271 Q CB 0.030 28.790 28.738 0.037 0.000 0.918 271 Q HN 0.562 nan 8.270 nan 0.000 0.444 272 G N 0.878 109.714 108.800 0.059 0.000 2.675 272 G HA2 -0.003 3.957 3.960 0.000 0.000 0.686 272 G HA3 -0.003 3.957 3.960 0.000 0.000 0.686 272 G C -0.708 174.235 174.900 0.072 0.000 1.215 272 G CA -0.371 44.739 45.100 0.018 0.000 0.777 272 G HN 0.247 nan 8.290 nan 0.000 0.638 273 F N -0.995 118.956 119.950 0.002 0.000 2.745 273 F HA 0.953 5.480 4.527 -0.000 0.000 0.316 273 F C 0.777 176.577 175.800 -0.000 0.000 1.155 273 F CA -0.177 57.783 58.000 -0.067 0.000 0.937 273 F CB 0.998 39.870 39.000 -0.213 0.000 1.361 273 F HN 2.518 nan 8.300 nan 0.000 0.472 274 G N 1.125 110.094 108.800 0.281 0.000 2.582 274 G HA2 -0.013 3.947 3.960 0.000 0.000 0.222 274 G HA3 -0.013 3.947 3.960 0.000 0.000 0.222 274 G C -1.960 173.014 174.900 0.123 0.000 1.311 274 G CA -0.744 44.492 45.100 0.226 0.000 0.915 274 G HN 0.959 nan 8.290 nan 0.000 0.528 275 N N 0.516 119.292 118.700 0.126 0.000 2.476 275 N HA 0.401 5.141 4.740 0.000 0.000 0.257 275 N C 1.552 176.987 175.510 -0.125 0.000 0.970 275 N CA -0.030 53.028 53.050 0.013 0.000 0.938 275 N CB 1.803 40.315 38.487 0.042 0.000 1.144 275 N HN 0.430 nan 8.380 nan 0.000 0.500 276 V N 1.162 120.854 119.914 -0.370 0.000 2.287 276 V HA -0.112 4.008 4.120 0.000 0.000 0.248 276 V C 1.061 177.025 176.094 -0.216 0.000 1.053 276 V CA 1.889 63.769 62.300 -0.700 0.000 1.027 276 V CB -0.481 31.072 31.823 -0.451 0.000 0.646 276 V HN 0.815 nan 8.190 nan 0.000 0.447 277 A N -1.207 121.578 122.820 -0.058 0.000 2.601 277 A HA 0.676 4.996 4.320 0.000 0.000 0.291 277 A C -0.389 177.211 177.584 0.026 0.000 1.075 277 A CA 0.157 52.229 52.037 0.059 0.000 0.671 277 A CB 1.387 20.506 19.000 0.200 0.000 1.277 277 A HN 0.300 nan 8.150 nan 0.000 0.417 278 T N -1.120 113.453 114.554 0.032 0.000 2.901 278 T HA 0.662 5.012 4.350 0.000 0.000 0.293 278 T C -0.458 174.229 174.700 -0.022 0.000 1.084 278 T CA -0.860 61.240 62.100 -0.000 0.000 1.008 278 T CB 1.054 69.919 68.868 -0.006 0.000 1.170 278 T HN 0.608 nan 8.240 nan 0.000 0.509 279 N N 1.012 119.679 118.700 -0.054 0.000 2.518 279 N HA 0.370 5.110 4.740 0.000 0.000 0.266 279 N C -0.418 175.017 175.510 -0.125 0.000 1.196 279 N CA -0.332 52.650 53.050 -0.113 0.000 0.947 279 N CB 0.462 38.886 38.487 -0.105 0.000 1.098 279 N HN 0.684 nan 8.380 nan 0.000 0.450 280 T N 0.978 115.405 114.554 -0.211 0.000 2.747 280 T HA 0.169 4.519 4.350 0.000 0.000 0.301 280 T C 0.353 174.964 174.700 -0.149 0.000 0.952 280 T CA -0.614 61.385 62.100 -0.168 0.000 0.983 280 T CB -0.170 68.570 68.868 -0.214 0.000 0.930 280 T HN 0.766 nan 8.240 nan 0.000 0.494 281 D N 4.136 124.483 120.400 -0.088 0.000 3.852 281 D HA -0.365 4.275 4.640 0.000 0.000 0.164 281 D C 1.819 178.074 176.300 -0.076 0.000 0.807 281 D CA 1.679 55.640 54.000 -0.065 0.000 0.906 281 D CB -1.237 39.536 40.800 -0.045 0.000 0.424 281 D HN 0.550 nan 8.370 nan 0.000 0.365 282 G N 0.075 108.839 108.800 -0.060 0.000 2.639 282 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 282 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 282 G C 0.316 175.172 174.900 -0.073 0.000 1.267 282 G CA 1.401 46.471 45.100 -0.050 0.000 0.801 282 G HN 0.713 nan 8.290 nan 0.000 0.592 283 K N 0.936 121.279 120.400 -0.096 0.000 2.602 283 K HA -0.142 4.178 4.320 0.000 0.000 0.272 283 K C 1.151 177.659 176.600 -0.155 0.000 0.993 283 K CA 1.014 57.220 56.287 -0.134 0.000 1.067 283 K CB 0.202 32.465 32.500 -0.395 0.000 0.805 283 K HN 0.613 nan 8.250 nan 0.000 0.480 284 N N 0.701 119.397 118.700 -0.007 0.000 2.398 284 N HA -0.024 4.716 4.740 0.000 0.000 0.188 284 N C -0.300 175.240 175.510 0.050 0.000 1.122 284 N CA 0.357 53.421 53.050 0.022 0.000 0.866 284 N CB -0.183 38.343 38.487 0.065 0.000 0.970 284 N HN 0.577 nan 8.380 nan 0.000 0.462 285 Y N -1.957 118.319 120.300 -0.041 0.000 2.496 285 Y HA 0.642 5.192 4.550 0.000 0.000 0.331 285 Y C -0.413 175.461 175.900 -0.043 0.000 1.140 285 Y CA -2.670 55.393 58.100 -0.061 0.000 1.166 285 Y CB 0.456 38.859 38.460 -0.095 0.000 1.249 285 Y HN -0.179 nan 8.280 nan 0.000 0.479 286 c N 2.974 121.574 118.600 0.001 0.000 2.218 286 c HA 0.388 4.958 4.570 0.000 0.000 0.353 286 c C 1.612 175.746 174.090 0.074 0.000 1.070 286 c CA 0.159 56.474 56.329 -0.023 0.000 1.497 286 c CB -0.976 41.546 42.510 0.020 0.000 1.951 286 c HN 1.143 nan 8.230 nan 0.000 0.493 287 G N 2.383 111.178 108.800 -0.008 0.000 2.880 287 G HA2 0.184 4.144 3.960 0.000 0.000 0.209 287 G HA3 0.184 4.144 3.960 0.000 0.000 0.209 287 G C 0.420 175.491 174.900 0.285 0.000 1.157 287 G CA 0.187 45.392 45.100 0.175 0.000 0.779 287 G HN 0.628 nan 8.290 nan 0.000 0.539 288 L N 1.716 123.048 121.223 0.183 0.000 2.322 288 L HA 0.420 4.760 4.340 0.000 0.000 0.279 288 L C -2.036 174.875 176.870 0.069 0.000 1.036 288 L CA -2.280 52.630 54.840 0.116 0.000 0.807 288 L CB 2.358 44.431 42.059 0.023 0.000 1.226 288 L HN -0.093 nan 8.230 nan 0.000 0.433 289 P HA 0.278 nan 4.420 nan 0.000 0.278 289 P C -0.647 176.589 177.300 -0.107 0.000 1.258 289 P CA -0.269 62.563 63.100 -0.447 0.000 0.811 289 P CB 1.668 32.786 31.700 -0.969 0.000 1.063 290 G N -0.025 108.790 108.800 0.025 0.000 2.735 290 G HA2 0.366 4.326 3.960 0.000 0.000 0.301 290 G HA3 0.366 4.326 3.960 0.000 0.000 0.301 290 G C -0.980 174.060 174.900 0.233 0.000 1.279 290 G CA -0.655 44.501 45.100 0.094 0.000 1.019 290 G HN 0.435 nan 8.290 nan 0.000 0.497 291 E N -0.108 120.234 120.200 0.236 0.000 2.229 291 E HA 0.452 4.802 4.350 0.000 0.000 0.283 291 E C -1.169 175.737 176.600 0.509 0.000 1.030 291 E CA -0.018 56.589 56.400 0.345 0.000 0.836 291 E CB 1.256 31.158 29.700 0.338 0.000 1.068 291 E HN 0.539 nan 8.360 nan 0.000 0.401 292 Y N 0.125 120.618 120.300 0.322 0.000 2.779 292 Y HA 0.458 5.008 4.550 0.000 0.000 0.340 292 Y C -2.028 173.955 175.900 0.140 0.000 1.252 292 Y CA -1.351 56.818 58.100 0.116 0.000 1.072 292 Y CB 1.290 39.757 38.460 0.011 0.000 1.343 292 Y HN 0.565 nan 8.280 nan 0.000 0.450 293 W N 5.279 126.290 121.300 -0.482 0.000 2.517 293 W HA 0.299 4.959 4.660 0.000 0.000 0.301 293 W C -0.243 176.089 176.519 -0.312 0.000 1.002 293 W CA -1.024 55.979 57.345 -0.570 0.000 1.415 293 W CB 1.912 30.693 29.460 -1.131 0.000 1.275 293 W HN 0.927 nan 8.180 nan 0.000 0.413 294 L N 4.860 125.817 121.223 -0.443 0.000 2.082 294 L HA -0.076 4.264 4.340 0.000 0.000 0.223 294 L C 0.920 177.634 176.870 -0.261 0.000 1.086 294 L CA 3.111 57.851 54.840 -0.167 0.000 0.793 294 L CB -0.676 41.278 42.059 -0.174 0.000 0.896 294 L HN 0.677 nan 8.230 nan 0.000 0.441 295 G N -2.300 106.242 108.800 -0.430 0.000 2.873 295 G HA2 -0.149 3.811 3.960 0.000 0.000 0.507 295 G HA3 -0.149 3.811 3.960 0.000 0.000 0.507 295 G C 0.113 174.853 174.900 -0.267 0.000 1.440 295 G CA -0.040 44.942 45.100 -0.197 0.000 1.016 295 G HN 0.280 nan 8.290 nan 0.000 0.615 296 N N 0.425 118.972 118.700 -0.256 0.000 2.132 296 N HA -0.180 4.560 4.740 0.000 0.000 0.191 296 N C 1.498 176.700 175.510 -0.513 0.000 1.015 296 N CA 1.634 54.289 53.050 -0.659 0.000 0.864 296 N CB 0.078 37.598 38.487 -1.610 0.000 1.006 296 N HN 0.587 nan 8.380 nan 0.000 0.430 297 D N 0.791 121.028 120.400 -0.271 0.000 2.091 297 D HA -0.076 4.564 4.640 0.000 0.000 0.199 297 D C 1.770 178.013 176.300 -0.095 0.000 0.980 297 D CA 1.048 55.008 54.000 -0.067 0.000 0.831 297 D CB -0.072 40.730 40.800 0.002 0.000 0.987 297 D HN 0.257 nan 8.370 nan 0.000 0.460 298 K N 0.560 120.850 120.400 -0.184 0.000 2.032 298 K HA -0.097 4.223 4.320 0.000 0.000 0.209 298 K C 2.362 178.911 176.600 -0.085 0.000 1.048 298 K CA 0.763 56.928 56.287 -0.203 0.000 0.927 298 K CB -0.107 32.117 32.500 -0.461 0.000 0.712 298 K HN 0.156 nan 8.250 nan 0.000 0.441 299 I N 0.660 121.147 120.570 -0.138 0.000 2.099 299 I HA -0.353 3.817 4.170 0.000 0.000 0.239 299 I C 2.735 178.812 176.117 -0.067 0.000 1.066 299 I CA 1.337 62.581 61.300 -0.094 0.000 1.324 299 I CB -0.591 37.319 38.000 -0.150 0.000 1.037 299 I HN 0.226 nan 8.210 nan 0.000 0.401 300 S N 0.384 116.040 115.700 -0.074 0.000 2.377 300 S HA -0.335 4.135 4.470 0.000 0.000 0.224 300 S C 2.142 176.730 174.600 -0.019 0.000 1.042 300 S CA 2.098 60.278 58.200 -0.033 0.000 1.086 300 S CB -0.513 62.735 63.200 0.079 0.000 0.995 300 S HN 0.452 nan 8.310 nan 0.000 0.428 301 Q N 0.527 120.333 119.800 0.010 0.000 2.268 301 Q HA -0.146 4.194 4.340 0.000 0.000 0.210 301 Q C 2.139 178.156 176.000 0.028 0.000 0.988 301 Q CA 1.613 57.432 55.803 0.028 0.000 0.883 301 Q CB -0.441 28.322 28.738 0.043 0.000 0.911 301 Q HN 0.693 nan 8.270 nan 0.000 0.430 302 L N 0.008 121.248 121.223 0.028 0.000 1.993 302 L HA -0.146 4.194 4.340 0.000 0.000 0.206 302 L C 2.711 179.587 176.870 0.010 0.000 1.074 302 L CA 1.813 56.679 54.840 0.043 0.000 0.746 302 L CB -1.107 40.998 42.059 0.077 0.000 0.896 302 L HN 0.301 nan 8.230 nan 0.000 0.435 303 T N -2.389 112.137 114.554 -0.046 0.000 2.897 303 T HA -0.201 4.149 4.350 0.000 0.000 0.271 303 T C 1.782 176.437 174.700 -0.074 0.000 1.084 303 T CA 0.913 62.948 62.100 -0.107 0.000 1.123 303 T CB -0.308 68.330 68.868 -0.382 0.000 0.865 303 T HN 0.239 nan 8.240 nan 0.000 0.496 304 R N 0.121 120.592 120.500 -0.050 0.000 2.310 304 R HA 0.338 4.678 4.340 0.000 0.000 0.202 304 R C 2.031 178.331 176.300 0.000 0.000 0.933 304 R CA 0.131 56.217 56.100 -0.023 0.000 1.054 304 R CB -0.243 30.050 30.300 -0.011 0.000 0.985 304 R HN 0.524 nan 8.270 nan 0.000 0.489 305 M N -0.382 119.223 119.600 0.008 0.000 2.349 305 M HA 0.059 4.539 4.480 0.000 0.000 0.266 305 M C 0.978 177.287 176.300 0.014 0.000 1.076 305 M CA 0.867 56.175 55.300 0.014 0.000 1.126 305 M CB 0.248 32.857 32.600 0.016 0.000 1.392 305 M HN 0.163 nan 8.290 nan 0.000 0.440 306 G N -0.550 108.263 108.800 0.021 0.000 2.315 306 G HA2 0.265 4.225 3.960 0.000 0.000 0.294 306 G HA3 0.265 4.225 3.960 0.000 0.000 0.294 306 G C -3.155 171.782 174.900 0.061 0.000 1.300 306 G CA -1.157 43.963 45.100 0.034 0.000 0.843 306 G HN -0.178 nan 8.290 nan 0.000 0.527 307 P HA 0.256 nan 4.420 nan 0.000 0.258 307 P C -0.309 177.102 177.300 0.186 0.000 1.172 307 P CA 0.802 63.995 63.100 0.156 0.000 0.762 307 P CB 0.525 32.385 31.700 0.267 0.000 0.764 308 T N 2.856 117.501 114.554 0.150 0.000 2.841 308 T HA 0.378 4.728 4.350 0.000 0.000 0.283 308 T C -0.165 174.682 174.700 0.244 0.000 1.000 308 T CA -0.812 61.406 62.100 0.196 0.000 0.977 308 T CB 1.291 70.255 68.868 0.159 0.000 0.979 308 T HN 0.389 nan 8.240 nan 0.000 0.446 309 E N 2.029 122.421 120.200 0.320 0.000 2.232 309 E HA 0.753 5.103 4.350 0.000 0.000 0.264 309 E C -1.235 175.618 176.600 0.423 0.000 0.973 309 E CA -1.134 55.479 56.400 0.355 0.000 0.849 309 E CB 1.563 31.542 29.700 0.465 0.000 1.198 309 E HN 0.343 nan 8.360 nan 0.000 0.407 310 L N 2.070 123.485 121.223 0.319 0.000 2.409 310 L HA 0.430 4.770 4.340 0.000 0.000 0.272 310 L C -1.995 174.815 176.870 -0.099 0.000 0.980 310 L CA -0.940 53.943 54.840 0.072 0.000 0.826 310 L CB 1.851 43.688 42.059 -0.369 0.000 1.268 310 L HN 0.647 nan 8.230 nan 0.000 0.407 311 L N 6.530 127.541 121.223 -0.353 0.000 2.316 311 L HA 0.642 4.982 4.340 0.000 0.000 0.280 311 L C -1.189 175.385 176.870 -0.494 0.000 1.006 311 L CA -0.125 54.286 54.840 -0.715 0.000 0.836 311 L CB 1.037 42.289 42.059 -1.345 0.000 1.221 311 L HN 0.583 nan 8.230 nan 0.000 0.418 312 I N 4.421 124.782 120.570 -0.348 0.000 2.377 312 I HA 0.442 4.612 4.170 0.000 0.000 0.293 312 I C -0.268 175.619 176.117 -0.383 0.000 0.987 312 I CA -0.497 60.633 61.300 -0.284 0.000 1.185 312 I CB 1.670 39.580 38.000 -0.150 0.000 1.341 312 I HN 0.627 nan 8.210 nan 0.000 0.455 313 E N 6.945 126.934 120.200 -0.352 0.000 2.343 313 E HA 0.736 5.086 4.350 0.000 0.000 0.270 313 E C -0.948 175.463 176.600 -0.316 0.000 0.895 313 E CA -0.879 55.303 56.400 -0.364 0.000 0.767 313 E CB 2.827 32.335 29.700 -0.320 0.000 1.248 313 E HN 0.522 nan 8.360 nan 0.000 0.440 314 M N -0.361 119.042 119.600 -0.329 0.000 2.520 314 M HA 0.594 5.074 4.480 0.000 0.000 0.280 314 M C -1.664 174.533 176.300 -0.172 0.000 1.232 314 M CA -0.749 54.422 55.300 -0.214 0.000 0.892 314 M CB 2.666 35.157 32.600 -0.182 0.000 1.728 314 M HN 0.449 nan 8.290 nan 0.000 0.475 315 E N 1.930 122.100 120.200 -0.049 0.000 2.292 315 E HA 0.347 4.697 4.350 0.000 0.000 0.272 315 E C -1.757 174.903 176.600 0.099 0.000 0.881 315 E CA -0.518 55.888 56.400 0.009 0.000 0.754 315 E CB 2.412 32.056 29.700 -0.094 0.000 1.201 315 E HN 0.831 nan 8.360 nan 0.000 0.425 316 D N 1.487 122.051 120.400 0.273 0.000 2.451 316 D HA 0.052 4.692 4.640 0.000 0.000 0.259 316 D C 0.285 176.629 176.300 0.073 0.000 1.201 316 D CA -0.330 53.843 54.000 0.289 0.000 1.028 316 D CB 0.280 41.223 40.800 0.238 0.000 1.095 316 D HN 0.475 nan 8.370 nan 0.000 0.539 317 W N -0.967 120.423 121.300 0.150 0.000 3.434 317 W HA 0.248 4.908 4.660 0.000 0.000 0.297 317 W C 1.721 178.264 176.519 0.041 0.000 1.295 317 W CA -0.285 57.070 57.345 0.016 0.000 1.731 317 W CB -0.132 29.283 29.460 -0.074 0.000 1.070 317 W HN 0.436 nan 8.180 nan 0.000 0.726 318 K N -0.347 120.179 120.400 0.209 0.000 2.373 318 K HA 0.279 4.599 4.320 0.000 0.000 0.200 318 K C 1.650 178.303 176.600 0.088 0.000 1.054 318 K CA 0.868 57.238 56.287 0.138 0.000 1.065 318 K CB 0.387 32.953 32.500 0.111 0.000 0.886 318 K HN 0.073 nan 8.250 nan 0.000 0.546 319 G N 1.027 109.867 108.800 0.067 0.000 2.259 319 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 319 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 319 G C -0.402 174.530 174.900 0.053 0.000 1.001 319 G CA 0.084 45.206 45.100 0.038 0.000 0.627 319 G HN 0.387 nan 8.290 nan 0.000 0.501 320 D N 1.961 122.430 120.400 0.114 0.000 2.362 320 D HA 0.523 5.163 4.640 0.000 0.000 0.242 320 D C 0.656 177.057 176.300 0.168 0.000 1.132 320 D CA 0.584 54.680 54.000 0.159 0.000 0.907 320 D CB 1.063 42.025 40.800 0.270 0.000 1.195 320 D HN 0.689 nan 8.370 nan 0.000 0.429 321 K N -1.234 119.163 120.400 -0.006 0.000 2.509 321 K HA 0.704 5.024 4.320 0.000 0.000 0.266 321 K C -0.944 175.346 176.600 -0.518 0.000 0.987 321 K CA -0.956 55.185 56.287 -0.243 0.000 0.868 321 K CB 1.927 34.314 32.500 -0.189 0.000 1.421 321 K HN 0.281 nan 8.250 nan 0.000 0.444 322 V N -2.552 116.897 119.914 -0.775 0.000 3.178 322 V HA 0.727 4.847 4.120 0.000 0.000 0.302 322 V C -1.284 174.432 176.094 -0.630 0.000 1.262 322 V CA -1.060 60.765 62.300 -0.791 0.000 1.030 322 V CB 1.841 32.872 31.823 -1.320 0.000 1.074 322 V HN 1.059 nan 8.190 nan 0.000 0.438 323 K N 1.770 121.878 120.400 -0.487 0.000 2.433 323 K HA 1.007 5.327 4.320 0.000 0.000 0.252 323 K C -0.897 175.486 176.600 -0.363 0.000 1.015 323 K CA -0.504 55.525 56.287 -0.430 0.000 0.860 323 K CB 2.574 34.873 32.500 -0.334 0.000 1.359 323 K HN 1.764 nan 8.250 nan 0.000 0.452 324 A N 1.722 124.347 122.820 -0.325 0.000 2.411 324 A HA 0.372 4.692 4.320 0.000 0.000 0.285 324 A C -1.713 175.764 177.584 -0.178 0.000 1.129 324 A CA -0.680 51.275 52.037 -0.136 0.000 0.736 324 A CB 0.671 19.723 19.000 0.087 0.000 1.186 324 A HN 0.697 nan 8.150 nan 0.000 0.445 325 H N 1.348 120.159 119.070 -0.432 0.000 2.457 325 H HA 0.565 5.121 4.556 0.000 0.000 0.335 325 H C -1.732 173.253 175.328 -0.572 0.000 1.115 325 H CA -0.068 55.771 56.048 -0.348 0.000 1.219 325 H CB 1.215 30.792 29.762 -0.308 0.000 1.471 325 H HN 0.611 nan 8.280 nan 0.000 0.491 326 Y N 1.730 122.153 120.300 0.205 0.000 2.402 326 Y HA 0.186 4.736 4.550 0.000 0.000 0.325 326 Y C 1.326 177.304 175.900 0.130 0.000 1.009 326 Y CA -0.509 57.677 58.100 0.144 0.000 1.278 326 Y CB 1.847 40.364 38.460 0.094 0.000 1.105 326 Y HN 0.872 nan 8.280 nan 0.000 0.476 327 G N 1.985 110.827 108.800 0.070 0.000 2.501 327 G HA2 0.036 3.996 3.960 0.000 0.000 0.220 327 G HA3 0.036 3.996 3.960 0.000 0.000 0.220 327 G C 0.651 175.342 174.900 -0.350 0.000 1.114 327 G CA 0.805 45.780 45.100 -0.207 0.000 0.757 327 G HN 0.774 nan 8.290 nan 0.000 0.559 328 G N -0.982 107.784 108.800 -0.057 0.000 2.590 328 G HA2 0.518 4.478 3.960 0.000 0.000 0.310 328 G HA3 0.518 4.478 3.960 0.000 0.000 0.310 328 G C -1.925 173.091 174.900 0.193 0.000 1.347 328 G CA -0.660 44.432 45.100 -0.014 0.000 0.963 328 G HN 0.092 nan 8.290 nan 0.000 0.494 329 F N 1.472 121.413 119.950 -0.016 0.000 2.581 329 F HA 0.802 5.329 4.527 0.000 0.000 0.311 329 F C -0.826 174.943 175.800 -0.050 0.000 1.113 329 F CA -0.912 57.064 58.000 -0.039 0.000 0.935 329 F CB 2.620 41.620 39.000 0.001 0.000 1.232 329 F HN 0.439 nan 8.300 nan 0.000 0.445 330 T N 5.242 119.450 114.554 -0.577 0.000 3.395 330 T HA 0.489 4.839 4.350 0.000 0.000 0.330 330 T C -1.803 172.565 174.700 -0.554 0.000 1.076 330 T CA -0.477 61.291 62.100 -0.552 0.000 1.070 330 T CB 1.528 70.260 68.868 -0.227 0.000 1.119 330 T HN 0.390 nan 8.240 nan 0.000 0.462 331 V N 4.986 124.595 119.914 -0.508 0.000 2.378 331 V HA 0.431 4.551 4.120 0.000 0.000 0.288 331 V C 0.109 176.200 176.094 -0.004 0.000 1.016 331 V CA -0.934 61.246 62.300 -0.200 0.000 0.840 331 V CB 1.669 33.428 31.823 -0.106 0.000 0.994 331 V HN 0.727 nan 8.190 nan 0.000 0.431 332 Q N 2.719 122.580 119.800 0.102 0.000 2.500 332 Q HA 0.237 4.577 4.340 0.000 0.000 0.215 332 Q C 0.249 176.399 176.000 0.250 0.000 1.062 332 Q CA -0.245 55.639 55.803 0.135 0.000 0.996 332 Q CB 0.613 29.428 28.738 0.128 0.000 1.239 332 Q HN 0.953 nan 8.270 nan 0.000 0.578 333 N N -1.017 117.788 118.700 0.174 0.000 2.317 333 N HA -0.069 4.671 4.740 0.000 0.000 0.245 333 N C 0.683 176.173 175.510 -0.032 0.000 1.294 333 N CA -0.110 53.048 53.050 0.181 0.000 0.924 333 N CB 0.456 39.010 38.487 0.112 0.000 1.186 333 N HN 0.662 nan 8.380 nan 0.000 0.495 334 E N -0.486 119.614 120.200 -0.168 0.000 2.085 334 E HA -0.273 4.077 4.350 0.000 0.000 0.194 334 E C 1.715 178.205 176.600 -0.184 0.000 0.994 334 E CA 1.435 57.531 56.400 -0.507 0.000 0.801 334 E CB -0.392 29.265 29.700 -0.072 0.000 0.743 334 E HN 0.690 nan 8.360 nan 0.000 0.453 335 A N 1.039 123.824 122.820 -0.058 0.000 1.986 335 A HA -0.172 4.148 4.320 0.000 0.000 0.220 335 A C 1.719 179.289 177.584 -0.023 0.000 1.171 335 A CA 1.496 53.515 52.037 -0.030 0.000 0.640 335 A CB -0.316 18.685 19.000 0.002 0.000 0.811 335 A HN 0.261 nan 8.150 nan 0.000 0.451 336 N N -0.224 118.483 118.700 0.012 0.000 2.279 336 N HA 0.092 4.832 4.740 0.000 0.000 0.226 336 N C -0.628 175.000 175.510 0.196 0.000 1.126 336 N CA 0.167 53.283 53.050 0.110 0.000 0.846 336 N CB 0.187 38.759 38.487 0.142 0.000 1.050 336 N HN 0.458 nan 8.380 nan 0.000 0.502 337 K N 0.298 120.722 120.400 0.039 0.000 3.012 337 K HA -0.239 4.081 4.320 0.000 0.000 0.259 337 K C -0.813 176.035 176.600 0.413 0.000 0.989 337 K CA 0.322 56.706 56.287 0.162 0.000 0.728 337 K CB -1.960 30.626 32.500 0.142 0.000 1.260 337 K HN 0.247 nan 8.250 nan 0.000 0.480 338 Y N -1.884 118.671 120.300 0.425 0.000 3.225 338 Y HA -0.304 4.246 4.550 -0.000 0.000 0.211 338 Y C 0.819 177.039 175.900 0.533 0.000 1.223 338 Y CA 1.277 59.611 58.100 0.392 0.000 1.284 338 Y CB -2.409 36.224 38.460 0.288 0.000 1.367 338 Y HN 0.524 nan 8.280 nan 0.000 0.566 339 Q N 1.164 121.262 119.800 0.497 0.000 2.239 339 Q HA 0.194 4.534 4.340 0.000 0.000 0.286 339 Q C 0.447 176.466 176.000 0.031 0.000 1.102 339 Q CA -0.066 55.893 55.803 0.261 0.000 0.936 339 Q CB 0.325 29.111 28.738 0.080 0.000 1.127 339 Q HN 0.603 nan 8.270 nan 0.000 0.380 340 I N 3.050 123.488 120.570 -0.219 0.000 2.575 340 I HA 0.121 4.291 4.170 0.000 0.000 0.285 340 I C -0.658 175.257 176.117 -0.337 0.000 1.085 340 I CA 0.290 61.251 61.300 -0.566 0.000 1.403 340 I CB 1.011 38.174 38.000 -1.395 0.000 1.409 340 I HN 0.565 nan 8.210 nan 0.000 0.557 341 S N 7.358 122.899 115.700 -0.265 0.000 2.733 341 S HA 0.651 5.121 4.470 0.000 0.000 0.294 341 S C -0.971 173.587 174.600 -0.070 0.000 1.149 341 S CA -0.556 57.553 58.200 -0.152 0.000 1.034 341 S CB 0.959 64.087 63.200 -0.119 0.000 1.015 341 S HN 0.612 nan 8.310 nan 0.000 0.486 342 V N 2.733 122.618 119.914 -0.049 0.000 3.040 342 V HA 0.961 5.082 4.120 0.000 0.000 0.312 342 V C -0.813 175.349 176.094 0.113 0.000 1.115 342 V CA -0.952 61.367 62.300 0.031 0.000 0.998 342 V CB 1.609 33.318 31.823 -0.189 0.000 1.042 342 V HN 1.028 nan 8.190 nan 0.000 0.433 343 N N -0.007 118.829 118.700 0.226 0.000 3.308 343 N HA 0.415 5.155 4.740 0.000 0.000 0.276 343 N C -1.054 174.582 175.510 0.211 0.000 1.533 343 N CA -0.676 52.498 53.050 0.206 0.000 0.878 343 N CB 0.756 39.295 38.487 0.086 0.000 1.566 343 N HN 0.800 nan 8.380 nan 0.000 0.546 344 K N -1.143 119.326 120.400 0.115 0.000 3.419 344 K HA -0.277 4.043 4.320 0.000 0.000 0.272 344 K C -1.212 175.385 176.600 -0.005 0.000 0.973 344 K CA 0.413 56.719 56.287 0.032 0.000 0.749 344 K CB -1.801 30.657 32.500 -0.070 0.000 1.403 344 K HN 0.529 nan 8.250 nan 0.000 0.456 345 Y N 2.029 122.264 120.300 -0.108 0.000 2.299 345 Y HA 0.338 4.888 4.550 0.000 0.000 0.335 345 Y C 0.457 176.227 175.900 -0.216 0.000 1.287 345 Y CA 0.080 57.974 58.100 -0.342 0.000 1.424 345 Y CB 0.820 39.112 38.460 -0.280 0.000 1.326 345 Y HN 0.375 nan 8.280 nan 0.000 0.567 346 R N 2.292 121.727 120.500 -1.776 0.000 3.329 346 R HA 0.580 4.920 4.340 0.000 0.000 0.251 346 R C -1.289 174.346 176.300 -1.107 0.000 1.023 346 R CA -0.302 55.079 56.100 -1.198 0.000 1.009 346 R CB 0.459 30.452 30.300 -0.512 0.000 1.250 346 R HN 1.331 nan 8.270 nan 0.000 0.518 347 G N 0.255 108.672 108.800 -0.638 0.000 2.350 347 G HA2 0.212 4.172 3.960 0.000 0.000 0.276 347 G HA3 0.212 4.172 3.960 0.000 0.000 0.276 347 G C -0.020 174.802 174.900 -0.129 0.000 1.313 347 G CA -0.131 44.770 45.100 -0.332 0.000 0.903 347 G HN 0.933 nan 8.290 nan 0.000 0.490 348 T N -1.683 112.782 114.554 -0.149 0.000 2.971 348 T HA 0.654 5.004 4.350 0.000 0.000 0.252 348 T C 1.114 175.700 174.700 -0.191 0.000 1.022 348 T CA 1.505 63.515 62.100 -0.149 0.000 0.980 348 T CB 0.472 69.201 68.868 -0.232 0.000 1.044 348 T HN 1.773 nan 8.240 nan 0.000 0.501 349 A N 1.264 123.944 122.820 -0.233 0.000 2.286 349 A HA 0.768 5.088 4.320 0.000 0.000 0.286 349 A C 0.915 178.649 177.584 0.249 0.000 1.097 349 A CA -0.266 51.639 52.037 -0.220 0.000 0.821 349 A CB -0.014 18.603 19.000 -0.640 0.000 1.076 349 A HN 0.468 nan 8.150 nan 0.000 0.490 350 G N -0.459 108.640 108.800 0.498 0.000 2.664 350 G HA2 0.199 4.159 3.960 0.000 0.000 0.242 350 G HA3 0.199 4.159 3.960 0.000 0.000 0.242 350 G C 0.315 175.427 174.900 0.354 0.000 1.225 350 G CA -0.251 45.090 45.100 0.401 0.000 0.849 350 G HN 0.884 nan 8.290 nan 0.000 0.581 351 N N 0.871 119.487 118.700 -0.139 0.000 3.303 351 N HA 0.271 5.011 4.740 0.000 0.000 0.304 351 N C 1.712 177.186 175.510 -0.059 0.000 1.302 351 N CA 0.097 52.878 53.050 -0.449 0.000 1.213 351 N CB -0.076 37.805 38.487 -1.011 0.000 1.481 351 N HN 0.495 nan 8.380 nan 0.000 0.546 352 A N 1.832 124.681 122.820 0.048 0.000 1.940 352 A HA -0.143 4.177 4.320 0.000 0.000 0.219 352 A C 2.023 179.585 177.584 -0.037 0.000 1.176 352 A CA 0.914 52.840 52.037 -0.185 0.000 0.631 352 A CB -0.304 18.209 19.000 -0.812 0.000 0.814 352 A HN 0.588 nan 8.150 nan 0.000 0.446 353 L N -1.797 119.468 121.223 0.070 0.000 2.046 353 L HA -0.175 4.165 4.340 0.000 0.000 0.208 353 L C 2.728 179.631 176.870 0.055 0.000 1.077 353 L CA 1.756 56.650 54.840 0.089 0.000 0.747 353 L CB -0.498 41.492 42.059 -0.115 0.000 0.896 353 L HN 0.430 nan 8.230 nan 0.000 0.432 354 M N -1.401 118.247 119.600 0.080 0.000 2.486 354 M HA -0.031 4.449 4.480 0.000 0.000 0.264 354 M C 1.022 177.318 176.300 -0.006 0.000 1.125 354 M CA 0.855 56.183 55.300 0.047 0.000 1.144 354 M CB 0.139 32.811 32.600 0.119 0.000 1.353 354 M HN 0.075 nan 8.290 nan 0.000 0.466 355 D N -0.245 120.137 120.400 -0.031 0.000 2.422 355 D HA 0.291 4.931 4.640 0.000 0.000 0.218 355 D C 0.874 177.134 176.300 -0.066 0.000 1.047 355 D CA 0.976 54.946 54.000 -0.051 0.000 0.885 355 D CB 0.676 41.438 40.800 -0.064 0.000 1.035 355 D HN 0.323 nan 8.370 nan 0.000 0.502 356 G N 0.674 109.428 108.800 -0.077 0.000 2.661 356 G HA2 0.154 4.114 3.960 0.000 0.000 0.685 356 G HA3 0.154 4.114 3.960 0.000 0.000 0.685 356 G C -0.207 174.637 174.900 -0.094 0.000 1.298 356 G CA -0.534 44.505 45.100 -0.102 0.000 0.855 356 G HN 0.417 nan 8.290 nan 0.000 0.560 357 A N 0.147 122.902 122.820 -0.108 0.000 2.492 357 A HA 0.607 4.927 4.320 0.000 0.000 0.254 357 A C 1.804 179.353 177.584 -0.059 0.000 1.091 357 A CA 1.225 53.207 52.037 -0.093 0.000 0.768 357 A CB 0.150 19.078 19.000 -0.120 0.000 1.028 357 A HN 2.354 nan 8.150 nan 0.000 0.498 358 S N 2.186 117.869 115.700 -0.028 0.000 2.399 358 S HA -0.221 4.249 4.470 0.000 0.000 0.231 358 S C 1.536 176.127 174.600 -0.016 0.000 1.022 358 S CA 1.461 59.654 58.200 -0.011 0.000 0.983 358 S CB -0.386 62.825 63.200 0.019 0.000 0.803 358 S HN 0.760 nan 8.310 nan 0.000 0.480 359 Q N 1.414 121.201 119.800 -0.021 0.000 2.112 359 Q HA 0.133 4.473 4.340 0.000 0.000 0.206 359 Q C 0.751 176.732 176.000 -0.032 0.000 0.987 359 Q CA 1.002 56.791 55.803 -0.023 0.000 0.858 359 Q CB -0.717 28.003 28.738 -0.030 0.000 0.905 359 Q HN 0.608 nan 8.270 nan 0.000 0.420 360 L N 0.355 121.550 121.223 -0.048 0.000 2.466 360 L HA 0.167 4.507 4.340 0.000 0.000 0.257 360 L C 0.382 177.225 176.870 -0.044 0.000 1.189 360 L CA -0.226 54.581 54.840 -0.054 0.000 0.813 360 L CB 0.305 42.318 42.059 -0.077 0.000 1.118 360 L HN 0.201 nan 8.230 nan 0.000 0.471 361 M N -0.241 119.333 119.600 -0.042 0.000 2.791 361 M HA 0.460 4.940 4.480 0.000 0.000 0.286 361 M C 0.706 176.984 176.300 -0.038 0.000 1.238 361 M CA -0.157 55.123 55.300 -0.034 0.000 0.762 361 M CB 0.791 33.376 32.600 -0.026 0.000 1.758 361 M HN 0.744 nan 8.290 nan 0.000 0.447 362 G N 1.576 110.357 108.800 -0.031 0.000 2.602 362 G HA2 -0.289 3.671 3.960 0.000 0.000 0.317 362 G HA3 -0.289 3.671 3.960 0.000 0.000 0.317 362 G C 0.561 175.440 174.900 -0.036 0.000 1.327 362 G CA 0.940 46.023 45.100 -0.030 0.000 0.971 362 G HN 0.960 nan 8.290 nan 0.000 0.540 363 E N 1.091 121.269 120.200 -0.036 0.000 2.418 363 E HA -0.059 4.291 4.350 0.000 0.000 0.197 363 E C 1.816 178.381 176.600 -0.059 0.000 1.026 363 E CA 1.099 57.474 56.400 -0.041 0.000 0.862 363 E CB -0.228 29.453 29.700 -0.033 0.000 0.799 363 E HN 0.444 nan 8.360 nan 0.000 0.518 364 N N 1.822 120.484 118.700 -0.063 0.000 2.120 364 N HA -0.169 4.571 4.740 0.000 0.000 0.188 364 N C 1.845 177.299 175.510 -0.093 0.000 1.024 364 N CA 1.575 54.575 53.050 -0.083 0.000 0.852 364 N CB -0.409 38.032 38.487 -0.076 0.000 1.003 364 N HN 0.256 nan 8.380 nan 0.000 0.424 365 R N 0.898 121.351 120.500 -0.078 0.000 2.070 365 R HA -0.072 4.268 4.340 0.000 0.000 0.232 365 R C 2.159 178.404 176.300 -0.090 0.000 1.138 365 R CA 2.316 58.368 56.100 -0.081 0.000 0.936 365 R CB -1.146 29.117 30.300 -0.061 0.000 0.839 365 R HN 0.349 nan 8.270 nan 0.000 0.429 366 T N -0.631 113.879 114.554 -0.074 0.000 2.897 366 T HA -0.215 4.135 4.350 0.000 0.000 0.271 366 T C 1.725 176.372 174.700 -0.089 0.000 1.084 366 T CA 1.561 63.617 62.100 -0.073 0.000 1.123 366 T CB -0.497 68.340 68.868 -0.052 0.000 0.865 366 T HN 0.585 nan 8.240 nan 0.000 0.496 367 M N 1.441 120.982 119.600 -0.097 0.000 2.561 367 M HA 0.235 4.715 4.480 0.000 0.000 0.238 367 M C 1.564 177.778 176.300 -0.143 0.000 1.131 367 M CA 0.968 56.205 55.300 -0.104 0.000 1.046 367 M CB -0.449 32.090 32.600 -0.102 0.000 1.532 367 M HN 0.233 nan 8.290 nan 0.000 0.497 368 T N -1.550 112.900 114.554 -0.174 0.000 3.145 368 T HA 0.424 4.774 4.350 0.000 0.000 0.255 368 T C 0.392 174.860 174.700 -0.388 0.000 1.039 368 T CA -0.466 61.491 62.100 -0.238 0.000 0.928 368 T CB -0.358 68.394 68.868 -0.192 0.000 1.029 368 T HN 0.381 nan 8.240 nan 0.000 0.554 369 I N 2.246 122.634 120.570 -0.303 0.000 2.441 369 I HA 0.229 4.399 4.170 0.000 0.000 0.287 369 I C 1.373 177.263 176.117 -0.379 0.000 1.049 369 I CA -0.676 60.461 61.300 -0.272 0.000 1.381 369 I CB 0.901 38.819 38.000 -0.136 0.000 1.409 369 I HN 0.279 nan 8.210 nan 0.000 0.523 370 H N 3.190 122.249 119.070 -0.019 0.000 2.516 370 H HA 0.072 4.628 4.556 0.000 0.000 0.284 370 H C 0.628 175.884 175.328 -0.121 0.000 0.999 370 H CA 0.025 56.053 56.048 -0.035 0.000 1.303 370 H CB 0.058 29.811 29.762 -0.015 0.000 1.452 370 H HN 0.514 nan 8.280 nan 0.000 0.530 371 N N 0.891 119.565 118.700 -0.042 0.000 2.292 371 N HA -0.058 4.682 4.740 0.000 0.000 0.258 371 N C 1.341 176.779 175.510 -0.120 0.000 1.261 371 N CA 1.530 54.517 53.050 -0.104 0.000 0.845 371 N CB 0.271 38.720 38.487 -0.064 0.000 1.064 371 N HN 0.599 nan 8.380 nan 0.000 0.471 372 G N 2.424 111.125 108.800 -0.165 0.000 2.234 372 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 372 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 372 G C 0.360 175.094 174.900 -0.276 0.000 0.987 372 G CA 0.550 45.534 45.100 -0.193 0.000 0.625 372 G HN 0.546 nan 8.290 nan 0.000 0.532 373 M N -0.058 119.436 119.600 -0.176 0.000 2.167 373 M HA 0.591 5.071 4.480 0.000 0.000 0.300 373 M C 0.689 176.969 176.300 -0.033 0.000 1.171 373 M CA -0.370 54.869 55.300 -0.102 0.000 1.171 373 M CB -0.427 32.242 32.600 0.115 0.000 1.396 373 M HN 0.013 nan 8.290 nan 0.000 0.466 374 F N -0.307 119.830 119.950 0.311 0.000 2.450 374 F HA 0.431 4.958 4.527 0.000 0.000 0.328 374 F C -0.048 176.027 175.800 0.458 0.000 1.068 374 F CA -0.692 57.544 58.000 0.393 0.000 1.007 374 F CB 0.551 39.711 39.000 0.266 0.000 1.251 374 F HN 0.256 nan 8.300 nan 0.000 0.492 375 F N 1.237 121.510 119.950 0.540 0.000 2.420 375 F HA 0.465 4.992 4.527 0.000 0.000 0.352 375 F C -0.073 175.919 175.800 0.320 0.000 1.108 375 F CA -0.197 57.869 58.000 0.110 0.000 1.162 375 F CB 0.457 39.446 39.000 -0.019 0.000 1.118 375 F HN 0.260 nan 8.300 nan 0.000 0.510 376 S N 2.826 118.318 115.700 -0.346 0.000 2.513 376 S HA 0.685 5.155 4.470 0.000 0.000 0.299 376 S C -0.417 174.079 174.600 -0.174 0.000 1.087 376 S CA -0.811 57.398 58.200 0.013 0.000 1.012 376 S CB 1.764 65.075 63.200 0.185 0.000 1.044 376 S HN 0.728 nan 8.310 nan 0.000 0.485 377 T N -0.808 113.814 114.554 0.113 0.000 2.930 377 T HA 0.464 4.814 4.350 0.000 0.000 0.290 377 T C 0.720 175.479 174.700 0.098 0.000 1.052 377 T CA -0.873 61.259 62.100 0.053 0.000 1.017 377 T CB 0.535 69.509 68.868 0.177 0.000 1.137 377 T HN 0.626 nan 8.240 nan 0.000 0.511 378 Y N 0.748 121.117 120.300 0.116 0.000 2.483 378 Y HA 0.047 4.597 4.550 0.000 0.000 0.291 378 Y C 1.259 177.201 175.900 0.070 0.000 1.143 378 Y CA 1.149 59.294 58.100 0.074 0.000 1.289 378 Y CB -0.740 37.760 38.460 0.066 0.000 0.983 378 Y HN 0.688 nan 8.280 nan 0.000 0.556 379 D N -0.215 120.165 120.400 -0.034 0.000 2.402 379 D HA 0.151 4.791 4.640 0.000 0.000 0.216 379 D C -0.157 176.150 176.300 0.012 0.000 1.128 379 D CA -0.187 53.838 54.000 0.042 0.000 0.833 379 D CB 0.022 40.794 40.800 -0.046 0.000 0.971 379 D HN 0.238 nan 8.370 nan 0.000 0.503 380 R N 1.130 121.652 120.500 0.037 0.000 2.810 380 R HA 0.178 4.518 4.340 0.000 0.000 0.280 380 R C -1.841 174.466 176.300 0.011 0.000 1.517 380 R CA -0.440 55.632 56.100 -0.047 0.000 1.063 380 R CB 0.461 30.684 30.300 -0.127 0.000 1.275 380 R HN -0.186 nan 8.270 nan 0.000 0.464 381 D N 1.965 122.352 120.400 -0.022 0.000 2.317 381 D HA 0.212 4.852 4.640 0.000 0.000 0.252 381 D C -0.410 175.897 176.300 0.012 0.000 1.174 381 D CA 0.335 54.344 54.000 0.015 0.000 0.866 381 D CB 0.850 41.641 40.800 -0.014 0.000 1.127 381 D HN 0.514 nan 8.370 nan 0.000 0.467 382 N N 2.486 121.247 118.700 0.102 0.000 2.110 382 N HA 0.021 4.761 4.740 0.000 0.000 0.230 382 N C -1.055 174.624 175.510 0.282 0.000 1.353 382 N CA -0.282 52.851 53.050 0.138 0.000 0.807 382 N CB 0.568 39.151 38.487 0.160 0.000 1.244 382 N HN 0.533 nan 8.380 nan 0.000 0.504 383 D N -1.316 119.240 120.400 0.259 0.000 2.344 383 D HA 0.307 4.947 4.640 0.000 0.000 0.244 383 D C 1.348 177.821 176.300 0.289 0.000 1.134 383 D CA -0.476 53.713 54.000 0.315 0.000 0.930 383 D CB 0.683 41.679 40.800 0.327 0.000 1.175 383 D HN -0.031 nan 8.370 nan 0.000 0.437 384 G N -0.043 108.922 108.800 0.275 0.000 3.332 384 G HA2 -0.044 3.916 3.960 0.000 0.000 0.242 384 G HA3 -0.044 3.916 3.960 0.000 0.000 0.242 384 G C -0.728 174.331 174.900 0.263 0.000 1.276 384 G CA -0.657 44.580 45.100 0.228 0.000 0.988 384 G HN 0.494 nan 8.290 nan 0.000 0.517 385 W N 2.028 123.369 121.300 0.068 0.000 1.928 385 W HA 0.489 5.149 4.660 0.000 0.000 0.341 385 W C -0.181 176.355 176.519 0.029 0.000 0.789 385 W CA -2.365 55.003 57.345 0.038 0.000 1.680 385 W CB -0.489 28.986 29.460 0.024 0.000 1.882 385 W HN -0.112 nan 8.180 nan 0.000 0.315 386 L N 5.072 126.467 121.223 0.286 0.000 2.742 386 L HA 0.082 4.422 4.340 0.000 0.000 0.275 386 L C 0.862 177.745 176.870 0.021 0.000 1.141 386 L CA 0.881 55.790 54.840 0.115 0.000 0.987 386 L CB -0.536 41.588 42.059 0.109 0.000 1.319 386 L HN 0.151 nan 8.230 nan 0.000 0.478 387 T N 0.119 114.598 114.554 -0.126 0.000 3.012 387 T HA 0.245 4.595 4.350 0.000 0.000 0.330 387 T C 0.692 175.281 174.700 -0.185 0.000 1.321 387 T CA -0.113 61.863 62.100 -0.206 0.000 1.067 387 T CB 1.622 70.205 68.868 -0.476 0.000 1.235 387 T HN 0.545 nan 8.240 nan 0.000 0.479 388 S N 2.027 117.646 115.700 -0.135 0.000 2.501 388 S HA 0.105 4.575 4.470 0.000 0.000 0.220 388 S C 0.606 175.128 174.600 -0.129 0.000 0.997 388 S CA 0.036 58.171 58.200 -0.109 0.000 0.919 388 S CB -0.214 62.943 63.200 -0.071 0.000 0.778 388 S HN 0.763 nan 8.310 nan 0.000 0.523 389 D N 4.010 124.308 120.400 -0.169 0.000 2.434 389 D HA 0.122 4.762 4.640 0.000 0.000 0.252 389 D C -1.153 175.029 176.300 -0.196 0.000 1.185 389 D CA -1.927 51.971 54.000 -0.169 0.000 0.886 389 D CB 1.235 41.918 40.800 -0.195 0.000 1.148 389 D HN 0.098 nan 8.370 nan 0.000 0.483 390 P HA -0.075 nan 4.420 nan 0.000 0.226 390 P C 0.962 178.181 177.300 -0.134 0.000 1.153 390 P CA 0.666 63.695 63.100 -0.119 0.000 0.777 390 P CB 0.452 32.108 31.700 -0.074 0.000 0.794 391 R N 0.341 120.752 120.500 -0.149 0.000 2.127 391 R HA 0.083 4.423 4.340 0.000 0.000 0.217 391 R C 1.007 177.171 176.300 -0.226 0.000 1.074 391 R CA 0.668 56.680 56.100 -0.146 0.000 0.991 391 R CB -0.110 30.131 30.300 -0.099 0.000 0.895 391 R HN 0.191 nan 8.270 nan 0.000 0.450 392 K N 2.272 122.444 120.400 -0.380 0.000 2.184 392 K HA 0.130 4.450 4.320 0.000 0.000 0.259 392 K C -0.616 175.440 176.600 -0.907 0.000 1.119 392 K CA 0.168 55.982 56.287 -0.789 0.000 0.991 392 K CB 0.705 32.546 32.500 -1.098 0.000 1.522 392 K HN 0.121 nan 8.250 nan 0.000 0.405 393 Q N 0.770 120.346 119.800 -0.373 0.000 2.315 393 Q HA 0.191 4.531 4.340 0.000 0.000 0.273 393 Q C 0.211 176.285 176.000 0.123 0.000 1.053 393 Q CA -0.773 54.979 55.803 -0.085 0.000 0.817 393 Q CB 1.794 30.490 28.738 -0.071 0.000 1.326 393 Q HN 0.456 nan 8.270 nan 0.000 0.423 394 c N 0.370 119.085 118.600 0.192 0.000 2.413 394 c HA -0.179 4.391 4.570 0.000 0.000 0.278 394 c C 2.773 176.588 174.090 -0.458 0.000 1.224 394 c CA 1.623 57.877 56.329 -0.125 0.000 1.732 394 c CB -0.510 41.807 42.510 -0.321 0.000 2.050 394 c HN 1.044 nan 8.230 nan 0.000 0.463 395 S N 0.364 115.817 115.700 -0.412 0.000 2.369 395 S HA -0.269 4.201 4.470 0.000 0.000 0.225 395 S C 1.929 176.527 174.600 -0.003 0.000 1.043 395 S CA 1.974 60.081 58.200 -0.155 0.000 1.074 395 S CB -0.358 62.911 63.200 0.116 0.000 0.962 395 S HN 0.629 nan 8.310 nan 0.000 0.433 396 K N 0.339 120.756 120.400 0.029 0.000 2.034 396 K HA -0.187 4.133 4.320 0.000 0.000 0.214 396 K C 2.346 178.889 176.600 -0.096 0.000 1.051 396 K CA 2.073 58.361 56.287 0.001 0.000 0.931 396 K CB -0.286 32.173 32.500 -0.068 0.000 0.715 396 K HN 0.559 nan 8.250 nan 0.000 0.446 397 E N 0.381 120.498 120.200 -0.138 0.000 2.033 397 E HA -0.127 4.223 4.350 0.000 0.000 0.189 397 E C 1.307 177.985 176.600 0.130 0.000 0.979 397 E CA 1.011 57.356 56.400 -0.092 0.000 0.802 397 E CB 0.080 29.783 29.700 0.005 0.000 0.763 397 E HN 0.222 nan 8.360 nan 0.000 0.449 398 D N -1.169 119.250 120.400 0.031 0.000 2.363 398 D HA 0.073 4.713 4.640 0.000 0.000 0.226 398 D C 0.826 177.197 176.300 0.119 0.000 1.020 398 D CA 0.852 54.893 54.000 0.067 0.000 0.892 398 D CB 0.864 41.639 40.800 -0.042 0.000 0.900 398 D HN 0.346 nan 8.370 nan 0.000 0.531 399 G N -1.111 107.784 108.800 0.159 0.000 2.483 399 G HA2 0.047 4.007 3.960 0.000 0.000 0.196 399 G HA3 0.047 4.007 3.960 0.000 0.000 0.196 399 G C 0.576 175.613 174.900 0.229 0.000 2.335 399 G CA -0.104 45.106 45.100 0.184 0.000 1.576 399 G HN 0.612 nan 8.290 nan 0.000 0.499 400 G N -0.353 108.603 108.800 0.260 0.000 2.846 400 G HA2 0.690 4.650 3.960 0.000 0.000 0.299 400 G HA3 0.690 4.650 3.960 0.000 0.000 0.299 400 G C 0.172 175.148 174.900 0.127 0.000 1.242 400 G CA 0.437 45.705 45.100 0.279 0.000 0.800 400 G HN 1.533 nan 8.290 nan 0.000 0.538 401 G N -0.936 107.706 108.800 -0.262 0.000 2.398 401 G HA2 0.463 4.423 3.960 0.000 0.000 0.246 401 G HA3 0.463 4.423 3.960 0.000 0.000 0.246 401 G C -0.588 173.696 174.900 -1.025 0.000 1.289 401 G CA 0.080 44.517 45.100 -1.105 0.000 0.869 401 G HN 0.742 nan 8.290 nan 0.000 0.543 402 W N 2.471 122.676 121.300 -1.825 0.000 3.002 402 W HA 0.198 4.858 4.660 0.000 0.000 0.346 402 W C -1.364 174.384 176.519 -1.285 0.000 1.158 402 W CA -1.285 55.170 57.345 -1.483 0.000 1.150 402 W CB 0.753 29.436 29.460 -1.296 0.000 1.446 402 W HN 0.472 nan 8.180 nan 0.000 0.564 403 W N 4.627 125.230 121.300 -1.162 0.000 1.836 403 W HA 0.176 4.836 4.660 -0.000 0.000 0.449 403 W C -0.749 175.633 176.519 -0.228 0.000 0.787 403 W CA -0.206 56.816 57.345 -0.539 0.000 1.729 403 W CB -0.926 28.252 29.460 -0.470 0.000 1.802 403 W HN 0.063 nan 8.180 nan 0.000 0.257 404 Y N 1.870 122.303 120.300 0.222 0.000 2.346 404 Y HA -0.024 4.526 4.550 0.000 0.000 0.330 404 Y C 1.338 177.380 175.900 0.237 0.000 1.178 404 Y CA 0.619 58.919 58.100 0.333 0.000 1.331 404 Y CB 0.517 39.127 38.460 0.250 0.000 1.253 404 Y HN 0.247 nan 8.280 nan 0.000 0.529 405 N N 1.784 120.693 118.700 0.347 0.000 2.514 405 N HA 0.163 4.903 4.740 0.000 0.000 0.232 405 N C -0.359 175.240 175.510 0.147 0.000 1.107 405 N CA 0.331 53.472 53.050 0.152 0.000 1.174 405 N CB 0.466 38.931 38.487 -0.038 0.000 1.545 405 N HN 0.692 nan 8.380 nan 0.000 0.591 406 R N 0.335 120.853 120.500 0.029 0.000 2.891 406 R HA 0.292 4.632 4.340 0.000 0.000 0.202 406 R C -0.797 175.367 176.300 -0.226 0.000 1.510 406 R CA -0.256 55.772 56.100 -0.121 0.000 1.294 406 R CB -0.620 29.588 30.300 -0.155 0.000 1.556 406 R HN 0.375 nan 8.270 nan 0.000 0.694 407 c N 0.320 118.839 118.600 -0.135 0.000 2.403 407 c HA 0.402 4.972 4.570 0.000 0.000 0.380 407 c C 0.350 174.669 174.090 0.382 0.000 1.490 407 c CA 0.206 56.593 56.329 0.098 0.000 2.457 407 c CB 0.432 42.988 42.510 0.078 0.000 2.341 407 c HN 0.803 nan 8.230 nan 0.000 0.626 408 H N -1.607 117.581 119.070 0.198 0.000 2.960 408 H HA 0.629 5.185 4.556 0.000 0.000 0.323 408 H C -0.263 175.181 175.328 0.193 0.000 1.326 408 H CA 0.212 56.490 56.048 0.383 0.000 1.124 408 H CB 1.347 31.460 29.762 0.586 0.000 1.853 408 H HN 0.065 nan 8.280 nan 0.000 0.536 409 A N 0.382 123.436 122.820 0.390 0.000 2.140 409 A HA 0.661 4.981 4.320 0.000 0.000 0.199 409 A C 0.437 177.984 177.584 -0.063 0.000 1.416 409 A CA 0.646 52.677 52.037 -0.010 0.000 1.018 409 A CB 0.235 19.207 19.000 -0.048 0.000 1.117 409 A HN 1.014 nan 8.150 nan 0.000 0.480 410 A N -0.027 122.828 122.820 0.058 0.000 2.449 410 A HA 0.678 4.998 4.320 0.000 0.000 0.302 410 A C -1.088 176.345 177.584 -0.252 0.000 1.048 410 A CA -0.487 51.394 52.037 -0.259 0.000 0.708 410 A CB 0.924 19.389 19.000 -0.892 0.000 1.274 410 A HN 0.117 nan 8.150 nan 0.000 0.410 411 N N 2.031 120.504 118.700 -0.377 0.000 2.711 411 N HA 0.363 5.103 4.740 0.000 0.000 0.263 411 N C -2.523 172.573 175.510 -0.691 0.000 1.667 411 N CA -1.636 50.918 53.050 -0.827 0.000 0.785 411 N CB 1.303 39.346 38.487 -0.739 0.000 1.231 411 N HN 0.166 nan 8.380 nan 0.000 0.503 412 P HA -0.063 nan 4.420 nan 0.000 0.217 412 P C -0.014 177.052 177.300 -0.390 0.000 1.148 412 P CA 1.163 63.975 63.100 -0.480 0.000 0.828 412 P CB 0.248 31.696 31.700 -0.420 0.000 0.783 413 N N -0.999 117.432 118.700 -0.448 0.000 2.320 413 N HA 0.131 4.871 4.740 0.000 0.000 0.237 413 N C 0.974 176.476 175.510 -0.012 0.000 1.129 413 N CA 0.134 53.110 53.050 -0.123 0.000 0.854 413 N CB 0.027 38.621 38.487 0.179 0.000 1.083 413 N HN 0.081 nan 8.380 nan 0.000 0.504 414 G N 0.185 108.919 108.800 -0.110 0.000 2.485 414 G HA2 0.171 4.131 3.960 0.000 0.000 0.260 414 G HA3 0.171 4.131 3.960 0.000 0.000 0.260 414 G C 0.274 175.203 174.900 0.048 0.000 1.459 414 G CA -0.470 44.624 45.100 -0.010 0.000 1.060 414 G HN 0.088 nan 8.290 nan 0.000 0.546 415 R N -0.711 119.805 120.500 0.027 0.000 2.340 415 R HA 0.088 4.428 4.340 0.000 0.000 0.300 415 R C -1.132 175.107 176.300 -0.101 0.000 1.069 415 R CA -0.462 55.597 56.100 -0.068 0.000 0.984 415 R CB 0.998 31.141 30.300 -0.262 0.000 1.003 415 R HN 0.507 nan 8.270 nan 0.000 0.459 416 Y N 3.649 123.876 120.300 -0.121 0.000 2.530 416 Y HA 0.047 4.597 4.550 0.000 0.000 0.340 416 Y C -0.575 175.309 175.900 -0.026 0.000 1.247 416 Y CA -0.159 57.935 58.100 -0.011 0.000 1.727 416 Y CB -0.406 38.110 38.460 0.092 0.000 1.613 416 Y HN 0.391 nan 8.280 nan 0.000 0.464 417 Y N 3.526 123.726 120.300 -0.166 0.000 2.442 417 Y HA -0.051 4.499 4.550 0.000 0.000 0.330 417 Y C 0.384 176.169 175.900 -0.192 0.000 1.129 417 Y CA -0.151 57.839 58.100 -0.184 0.000 1.365 417 Y CB 0.337 38.524 38.460 -0.456 0.000 1.233 417 Y HN 0.534 nan 8.280 nan 0.000 0.529 418 W N 3.670 124.888 121.300 -0.137 0.000 2.315 418 W HA 0.394 5.054 4.660 -0.000 0.000 0.316 418 W C 0.701 176.682 176.519 -0.896 0.000 1.211 418 W CA 0.399 57.489 57.345 -0.426 0.000 1.201 418 W CB 1.363 30.765 29.460 -0.098 0.000 1.184 418 W HN 0.798 nan 8.180 nan 0.000 0.544 419 G N 2.621 110.070 108.800 -2.251 0.000 2.195 419 G HA2 -0.202 3.758 3.960 0.000 0.000 0.246 419 G HA3 -0.202 3.758 3.960 0.000 0.000 0.246 419 G C 0.980 174.932 174.900 -1.580 0.000 0.984 419 G CA 0.726 44.907 45.100 -1.532 0.000 0.633 419 G HN 1.786 nan 8.290 nan 0.000 0.525 420 G N -0.205 107.527 108.800 -1.779 0.000 4.754 420 G HA2 -0.268 3.692 3.960 0.000 0.000 0.222 420 G HA3 -0.268 3.692 3.960 0.000 0.000 0.222 420 G C 0.522 174.920 174.900 -0.836 0.000 1.377 420 G CA 1.289 45.592 45.100 -1.328 0.000 0.942 420 G HN 1.797 nan 8.290 nan 0.000 0.671 421 Q N 2.003 121.478 119.800 -0.542 0.000 2.239 421 Q HA 0.508 4.848 4.340 0.000 0.000 0.286 421 Q C -0.280 175.719 176.000 -0.001 0.000 1.102 421 Q CA 0.431 56.170 55.803 -0.107 0.000 0.936 421 Q CB -0.206 28.523 28.738 -0.015 0.000 1.127 421 Q HN 0.953 nan 8.270 nan 0.000 0.380 422 Y N 0.167 120.370 120.300 -0.162 0.000 2.638 422 Y HA 0.861 5.411 4.550 0.000 0.000 0.339 422 Y C -0.735 175.121 175.900 -0.073 0.000 1.084 422 Y CA -0.989 56.983 58.100 -0.212 0.000 1.068 422 Y CB 0.817 38.896 38.460 -0.635 0.000 1.294 422 Y HN 0.488 nan 8.280 nan 0.000 0.480 423 T N -1.991 112.421 114.554 -0.236 0.000 2.887 423 T HA 0.255 4.605 4.350 0.000 0.000 0.292 423 T C 0.463 174.845 174.700 -0.530 0.000 1.087 423 T CA -0.469 61.296 62.100 -0.558 0.000 1.009 423 T CB 1.164 69.728 68.868 -0.506 0.000 1.203 423 T HN 1.163 nan 8.240 nan 0.000 0.518 424 W N 1.693 122.470 121.300 -0.871 0.000 2.374 424 W HA -0.064 4.596 4.660 0.000 0.000 0.288 424 W C 0.621 177.075 176.519 -0.109 0.000 1.218 424 W CA 1.689 58.783 57.345 -0.418 0.000 1.245 424 W CB -1.031 28.145 29.460 -0.473 0.000 1.126 424 W HN 0.795 nan 8.180 nan 0.000 0.545 425 D N 0.397 119.865 120.400 -1.553 0.000 2.363 425 D HA -0.092 4.548 4.640 0.000 0.000 0.226 425 D C 1.771 177.760 176.300 -0.518 0.000 1.020 425 D CA 0.579 53.778 54.000 -1.335 0.000 0.892 425 D CB -0.467 39.371 40.800 -1.603 0.000 0.900 425 D HN 0.302 nan 8.370 nan 0.000 0.531 426 M N 0.146 119.580 119.600 -0.276 0.000 2.653 426 M HA 0.195 4.675 4.480 0.000 0.000 0.259 426 M C 1.022 177.426 176.300 0.175 0.000 1.244 426 M CA -0.059 55.231 55.300 -0.016 0.000 1.163 426 M CB 0.603 33.252 32.600 0.081 0.000 1.309 426 M HN -0.066 nan 8.290 nan 0.000 0.509 427 A N 1.636 124.614 122.820 0.264 0.000 2.492 427 A HA 0.029 4.349 4.320 0.000 0.000 0.254 427 A C 1.196 178.914 177.584 0.224 0.000 1.091 427 A CA 0.117 52.403 52.037 0.415 0.000 0.768 427 A CB 0.130 19.471 19.000 0.568 0.000 1.028 427 A HN 0.467 nan 8.150 nan 0.000 0.498 428 K N 1.405 121.882 120.400 0.128 0.000 2.107 428 K HA -0.226 4.094 4.320 0.000 0.000 0.211 428 K C 0.532 176.996 176.600 -0.227 0.000 1.049 428 K CA 2.230 58.446 56.287 -0.119 0.000 0.927 428 K CB -0.165 32.182 32.500 -0.254 0.000 0.714 428 K HN 0.876 nan 8.250 nan 0.000 0.452 429 H N -1.900 117.291 119.070 0.202 0.000 2.512 429 H HA 0.195 4.751 4.556 0.000 0.000 0.276 429 H C 0.889 176.375 175.328 0.264 0.000 1.126 429 H CA 0.460 56.627 56.048 0.198 0.000 1.060 429 H CB 1.075 30.938 29.762 0.167 0.000 1.646 429 H HN 0.555 nan 8.280 nan 0.000 0.571 430 G N 1.879 110.922 108.800 0.405 0.000 2.196 430 G HA2 -0.357 3.603 3.960 0.000 0.000 0.268 430 G HA3 -0.357 3.603 3.960 0.000 0.000 0.268 430 G C 0.885 176.119 174.900 0.558 0.000 0.975 430 G CA 1.128 46.532 45.100 0.506 0.000 0.648 430 G HN 0.591 nan 8.290 nan 0.000 0.538 431 T N -1.665 113.197 114.554 0.513 0.000 2.884 431 T HA 0.521 4.871 4.350 0.000 0.000 0.277 431 T C 0.092 175.068 174.700 0.460 0.000 0.976 431 T CA 0.208 62.582 62.100 0.457 0.000 0.956 431 T CB 1.595 70.643 68.868 0.300 0.000 1.113 431 T HN 0.335 nan 8.240 nan 0.000 0.554 432 D N 0.499 120.941 120.400 0.071 0.000 2.619 432 D HA 0.127 4.767 4.640 0.000 0.000 0.224 432 D C 0.204 176.651 176.300 0.244 0.000 1.133 432 D CA -0.707 53.192 54.000 -0.168 0.000 1.017 432 D CB -0.151 40.185 40.800 -0.774 0.000 1.077 432 D HN 0.653 nan 8.370 nan 0.000 0.503 433 D N -0.066 120.563 120.400 0.382 0.000 2.319 433 D HA 0.088 4.728 4.640 0.000 0.000 0.230 433 D C 1.032 177.482 176.300 0.249 0.000 1.094 433 D CA -0.526 53.642 54.000 0.281 0.000 0.856 433 D CB -0.258 40.727 40.800 0.309 0.000 0.915 433 D HN 0.302 nan 8.370 nan 0.000 0.517 434 G N -0.228 108.705 108.800 0.222 0.000 2.553 434 G HA2 0.297 4.257 3.960 0.000 0.000 0.278 434 G HA3 0.297 4.257 3.960 0.000 0.000 0.278 434 G C -0.134 174.772 174.900 0.009 0.000 1.349 434 G CA -0.660 44.465 45.100 0.042 0.000 1.037 434 G HN 0.106 nan 8.290 nan 0.000 0.508 435 V N 1.132 121.033 119.914 -0.021 0.000 2.162 435 V HA 0.179 4.299 4.120 0.000 0.000 0.255 435 V C 0.247 176.382 176.094 0.070 0.000 1.304 435 V CA -0.260 62.021 62.300 -0.032 0.000 1.198 435 V CB -0.157 31.630 31.823 -0.061 0.000 1.333 435 V HN 0.340 nan 8.190 nan 0.000 0.493 436 V N 2.266 122.234 119.914 0.091 0.000 2.837 436 V HA 0.452 4.572 4.120 0.000 0.000 0.310 436 V C -0.134 176.135 176.094 0.292 0.000 1.059 436 V CA -0.619 61.812 62.300 0.218 0.000 1.004 436 V CB 2.208 34.175 31.823 0.241 0.000 1.045 436 V HN 0.862 nan 8.190 nan 0.000 0.465 437 W N 4.712 126.114 121.300 0.169 0.000 1.982 437 W HA 0.311 4.971 4.660 -0.000 0.000 0.299 437 W C 0.430 177.060 176.519 0.184 0.000 1.011 437 W CA -0.730 56.726 57.345 0.185 0.000 1.324 437 W CB 1.220 30.811 29.460 0.217 0.000 1.372 437 W HN 0.643 nan 8.180 nan 0.000 0.323 438 M N 1.286 120.937 119.600 0.085 0.000 2.113 438 M HA -0.356 4.124 4.480 0.000 0.000 0.255 438 M C 1.748 178.120 176.300 0.122 0.000 1.073 438 M CA 2.133 57.458 55.300 0.041 0.000 1.091 438 M CB -0.624 31.923 32.600 -0.087 0.000 1.309 438 M HN 0.222 nan 8.290 nan 0.000 0.407 439 N N -1.284 117.481 118.700 0.107 0.000 2.405 439 N HA -0.227 4.513 4.740 0.000 0.000 0.189 439 N C 1.222 176.994 175.510 0.438 0.000 1.021 439 N CA 1.526 54.715 53.050 0.231 0.000 0.891 439 N CB -0.100 38.523 38.487 0.227 0.000 0.955 439 N HN 0.557 nan 8.380 nan 0.000 0.443 440 W N 0.447 121.934 121.300 0.312 0.000 3.063 440 W HA 0.241 4.901 4.660 0.000 0.000 0.246 440 W C 0.537 177.099 176.519 0.072 0.000 1.145 440 W CA 0.432 57.892 57.345 0.191 0.000 1.510 440 W CB 0.559 30.130 29.460 0.185 0.000 0.904 440 W HN -0.313 nan 8.180 nan 0.000 0.679 441 K N 0.757 121.131 120.400 -0.043 0.000 2.826 441 K HA 0.427 4.747 4.320 0.000 0.000 0.206 441 K C 0.330 176.879 176.600 -0.086 0.000 1.116 441 K CA 0.390 56.484 56.287 -0.321 0.000 1.045 441 K CB 0.976 33.095 32.500 -0.635 0.000 0.758 441 K HN 0.111 nan 8.250 nan 0.000 0.465 442 G N 1.591 110.382 108.800 -0.016 0.000 2.804 442 G HA2 -0.324 3.636 3.960 0.000 0.000 0.230 442 G HA3 -0.324 3.636 3.960 0.000 0.000 0.230 442 G C 0.507 175.387 174.900 -0.033 0.000 1.386 442 G CA 0.067 45.159 45.100 -0.013 0.000 0.875 442 G HN 0.263 nan 8.290 nan 0.000 0.557 443 S N -2.033 113.552 115.700 -0.192 0.000 2.524 443 S HA 0.147 4.617 4.470 0.000 0.000 0.216 443 S C 0.813 174.994 174.600 -0.700 0.000 0.987 443 S CA 0.936 58.889 58.200 -0.411 0.000 0.909 443 S CB 0.153 62.990 63.200 -0.605 0.000 0.781 443 S HN 0.658 nan 8.310 nan 0.000 0.521 444 W N 1.696 122.942 121.300 -0.090 0.000 2.564 444 W HA 0.572 5.232 4.660 0.000 0.000 0.414 444 W C -0.543 175.947 176.519 -0.048 0.000 0.700 444 W CA -0.944 56.139 57.345 -0.436 0.000 2.430 444 W CB -0.129 29.076 29.460 -0.425 0.000 1.529 444 W HN 0.234 nan 8.180 nan 0.000 0.795 445 Y N 0.864 121.314 120.300 0.249 0.000 2.298 445 Y HA 0.339 4.889 4.550 0.000 0.000 0.322 445 Y C -0.468 175.599 175.900 0.277 0.000 1.138 445 Y CA -1.132 57.130 58.100 0.270 0.000 1.127 445 Y CB 1.302 39.816 38.460 0.089 0.000 1.178 445 Y HN -0.207 nan 8.280 nan 0.000 0.428 446 S N 7.532 123.177 115.700 -0.092 0.000 2.430 446 S HA 0.461 4.931 4.470 0.000 0.000 0.289 446 S C 0.084 174.672 174.600 -0.019 0.000 1.143 446 S CA -0.828 57.320 58.200 -0.087 0.000 1.067 446 S CB -0.016 63.051 63.200 -0.222 0.000 0.964 446 S HN 0.637 nan 8.310 nan 0.000 0.485 447 M N 3.635 123.320 119.600 0.142 0.000 2.206 447 M HA 0.089 4.569 4.480 0.000 0.000 0.288 447 M C 1.539 177.772 176.300 -0.111 0.000 1.126 447 M CA 0.560 55.961 55.300 0.167 0.000 1.152 447 M CB -0.240 32.447 32.600 0.146 0.000 1.383 447 M HN 0.835 nan 8.290 nan 0.000 0.437 448 R N 0.259 120.500 120.500 -0.432 0.000 2.206 448 R HA 0.152 4.492 4.340 0.000 0.000 0.198 448 R C -0.128 175.958 176.300 -0.358 0.000 0.986 448 R CA 0.785 56.323 56.100 -0.938 0.000 1.029 448 R CB 0.732 29.989 30.300 -1.737 0.000 0.966 448 R HN 0.566 nan 8.270 nan 0.000 0.487 449 K N 0.523 120.791 120.400 -0.221 0.000 2.468 449 K HA 0.360 4.680 4.320 0.000 0.000 0.252 449 K C -1.697 174.848 176.600 -0.091 0.000 0.932 449 K CA -0.944 55.271 56.287 -0.121 0.000 0.794 449 K CB 2.267 34.678 32.500 -0.149 0.000 1.241 449 K HN -0.084 nan 8.250 nan 0.000 0.428 450 M N 1.703 121.254 119.600 -0.082 0.000 2.274 450 M HA 0.263 4.743 4.480 0.000 0.000 0.272 450 M C -1.908 174.329 176.300 -0.105 0.000 1.053 450 M CA -0.154 55.090 55.300 -0.093 0.000 0.978 450 M CB 1.873 34.436 32.600 -0.061 0.000 1.836 450 M HN 0.568 nan 8.290 nan 0.000 0.484 451 S N 4.461 120.082 115.700 -0.130 0.000 2.588 451 S HA 0.938 5.408 4.470 0.000 0.000 0.275 451 S C -0.970 173.551 174.600 -0.131 0.000 1.130 451 S CA -0.982 57.141 58.200 -0.129 0.000 0.855 451 S CB 1.907 65.014 63.200 -0.155 0.000 1.116 451 S HN 0.790 nan 8.310 nan 0.000 0.472 452 M N 1.886 121.420 119.600 -0.110 0.000 2.197 452 M HA 0.489 4.969 4.480 0.000 0.000 0.301 452 M C -1.064 175.164 176.300 -0.120 0.000 0.987 452 M CA -0.382 54.852 55.300 -0.109 0.000 0.921 452 M CB 2.286 34.880 32.600 -0.010 0.000 1.569 452 M HN 0.648 nan 8.290 nan 0.000 0.431 453 K N 3.950 124.259 120.400 -0.151 0.000 2.328 453 K HA 0.865 5.185 4.320 0.000 0.000 0.246 453 K C -0.939 175.769 176.600 0.180 0.000 0.955 453 K CA -0.839 55.448 56.287 -0.000 0.000 0.817 453 K CB 2.884 35.305 32.500 -0.132 0.000 1.208 453 K HN 0.734 nan 8.250 nan 0.000 0.432 454 I N -2.055 118.752 120.570 0.395 0.000 3.042 454 I HA 0.703 4.873 4.170 0.000 0.000 0.310 454 I C -1.079 175.286 176.117 0.414 0.000 1.117 454 I CA -1.037 60.531 61.300 0.448 0.000 1.003 454 I CB 2.485 40.700 38.000 0.359 0.000 1.228 454 I HN 0.628 nan 8.210 nan 0.000 0.443 455 R N 3.190 123.842 120.500 0.253 0.000 2.664 455 R HA 0.471 4.811 4.340 0.000 0.000 0.260 455 R C -3.124 173.201 176.300 0.041 0.000 1.062 455 R CA -1.290 54.789 56.100 -0.036 0.000 0.902 455 R CB 2.554 32.497 30.300 -0.596 0.000 1.258 455 R HN 0.413 nan 8.270 nan 0.000 0.465 456 P HA 0.027 nan 4.420 nan 0.000 0.265 456 P C -0.210 177.173 177.300 0.137 0.000 1.193 456 P CA -0.071 63.068 63.100 0.065 0.000 0.765 456 P CB 0.238 31.932 31.700 -0.009 0.000 0.823 457 F N 4.354 124.340 119.950 0.059 0.000 2.060 457 F HA -0.030 4.497 4.527 0.000 0.000 0.295 457 F C 1.550 177.468 175.800 0.195 0.000 1.120 457 F CA 1.826 59.895 58.000 0.116 0.000 1.205 457 F CB -0.240 38.844 39.000 0.139 0.000 0.986 457 F HN 0.405 nan 8.300 nan 0.000 0.470 458 F N -1.460 118.355 119.950 -0.226 0.000 1.791 458 F HA 0.112 4.639 4.527 0.000 0.000 0.438 458 F C -2.264 173.437 175.800 -0.166 0.000 0.952 458 F CA -0.223 57.573 58.000 -0.340 0.000 0.909 458 F CB -1.420 37.173 39.000 -0.679 0.000 1.428 458 F HN -0.042 nan 8.300 nan 0.000 0.386 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 63.135 63.100 0.058 0.000 0.800 459 P CB 0.000 31.853 31.700 0.255 0.000 0.726