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 1n73_1_B DATA FIRST_RESID 163 DATA SEQUENCE AQKEIENRYK EVKIRIESTV AGSLRSMKSV LEHLRAKMQR MEEAIKTQKE DATA SEQUENCE LCSAPCTVNc RVPVVSGMHc EDIYRNGGRT SEAYYIQPDL FSEPYKVFcD DATA SEQUENCE MESHGGGWTV VQNRVDGSSN FARDWNTYKA EFGNIAFGNG KSIcNIPGEY DATA SEQUENCE WLGTKTVHQL TKQHTQQVLF DMSDWEGSSV YAQYASFRPE NEAQGYRLWV DATA SEQUENCE EDYSGNAGNA LLEGATQLMG DNRTMTIHNG MQFSTFDRDN DNWNPGDPTK DATA SEQUENCE HcSREDAGGW WYNRcHAANP NGRYYWGGIY TKEQADYGTD DGVVWMNWKG DATA SEQUENCE SWYSMRQMAM KLRPK 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 163 A HA 0.000 nan 4.320 nan 0.000 0.244 163 A C 0.000 177.584 177.584 0.000 0.000 1.274 163 A CA 0.000 52.038 52.037 0.001 0.000 0.836 163 A CB 0.000 19.002 19.000 0.003 0.000 0.831 164 Q N -0.560 119.240 119.800 0.000 0.000 2.287 164 Q HA 0.200 4.688 4.340 0.246 0.000 0.201 164 Q C 1.236 177.240 176.000 0.006 0.000 0.946 164 Q CA 1.036 56.838 55.803 -0.002 0.000 0.868 164 Q CB -0.030 28.705 28.738 -0.005 0.000 0.967 164 Q HN 0.637 nan 8.270 nan 0.000 0.516 165 K N 0.454 120.860 120.400 0.010 0.000 2.366 165 K HA -0.082 4.386 4.320 0.246 0.000 0.198 165 K C 1.710 178.325 176.600 0.024 0.000 1.044 165 K CA 0.746 57.045 56.287 0.019 0.000 0.973 165 K CB 0.190 32.699 32.500 0.016 0.000 0.767 165 K HN 0.303 nan 8.250 nan 0.000 0.475 166 E N 1.423 121.634 120.200 0.019 0.000 2.006 166 E HA -0.182 4.315 4.350 0.246 0.000 0.192 166 E C 1.863 178.481 176.600 0.030 0.000 0.993 166 E CA 1.127 57.539 56.400 0.020 0.000 0.808 166 E CB 0.149 29.857 29.700 0.014 0.000 0.764 166 E HN 0.065 nan 8.360 nan 0.000 0.449 167 I N 1.270 121.856 120.570 0.027 0.000 2.208 167 I HA -0.213 4.105 4.170 0.246 0.000 0.245 167 I C 2.466 178.626 176.117 0.072 0.000 1.097 167 I CA 1.310 62.632 61.300 0.038 0.000 1.363 167 I CB -1.899 36.111 38.000 0.016 0.000 1.051 167 I HN 0.216 nan 8.210 nan 0.000 0.413 168 E N 2.114 122.350 120.200 0.061 0.000 2.097 168 E HA -0.288 4.210 4.350 0.246 0.000 0.196 168 E C 1.843 178.527 176.600 0.139 0.000 1.000 168 E CA 2.017 58.479 56.400 0.104 0.000 0.804 168 E CB -0.450 29.288 29.700 0.064 0.000 0.740 168 E HN 0.601 nan 8.360 nan 0.000 0.454 169 N N 0.553 119.301 118.700 0.080 0.000 2.002 169 N HA -0.257 4.630 4.740 0.246 0.000 0.199 169 N C 1.667 177.212 175.510 0.059 0.000 1.067 169 N CA 2.556 55.640 53.050 0.057 0.000 0.870 169 N CB -0.336 38.172 38.487 0.035 0.000 1.073 169 N HN 0.136 nan 8.380 nan 0.000 0.432 170 R N -1.555 118.979 120.500 0.057 0.000 2.226 170 R HA -0.209 4.278 4.340 0.246 0.000 0.246 170 R C 1.904 178.241 176.300 0.062 0.000 1.161 170 R CA 1.366 57.494 56.100 0.046 0.000 0.997 170 R CB -0.617 29.711 30.300 0.046 0.000 0.870 170 R HN 0.491 nan 8.270 nan 0.000 0.465 171 Y N 2.019 122.318 120.300 -0.002 0.000 2.117 171 Y HA -0.181 4.517 4.550 0.246 0.000 0.277 171 Y C 1.842 177.741 175.900 -0.002 0.000 1.104 171 Y CA 1.363 59.462 58.100 -0.002 0.000 1.089 171 Y CB -0.333 38.126 38.460 -0.002 0.000 0.999 171 Y HN -0.241 nan 8.280 nan 0.000 0.480 172 K N 0.646 120.897 120.400 -0.248 0.000 2.144 172 K HA -0.299 4.169 4.320 0.246 0.000 0.209 172 K C 1.978 178.431 176.600 -0.246 0.000 1.047 172 K CA 2.278 58.391 56.287 -0.289 0.000 0.927 172 K CB -0.444 32.036 32.500 -0.032 0.000 0.716 172 K HN 0.753 nan 8.250 nan 0.000 0.454 173 E N 1.010 121.121 120.200 -0.149 0.000 2.047 173 E HA -0.148 4.350 4.350 0.246 0.000 0.191 173 E C 2.044 178.567 176.600 -0.130 0.000 0.987 173 E CA 1.392 57.729 56.400 -0.105 0.000 0.799 173 E CB -0.482 29.186 29.700 -0.054 0.000 0.752 173 E HN 0.053 nan 8.360 nan 0.000 0.449 174 V N 1.997 121.823 119.914 -0.148 0.000 2.392 174 V HA -0.290 3.978 4.120 0.246 0.000 0.249 174 V C 2.636 178.632 176.094 -0.164 0.000 1.059 174 V CA 2.294 64.517 62.300 -0.127 0.000 1.051 174 V CB -0.711 31.057 31.823 -0.092 0.000 0.658 174 V HN 0.325 nan 8.190 nan 0.000 0.455 175 K N 0.456 120.684 120.400 -0.286 0.000 2.103 175 K HA -0.199 4.268 4.320 0.246 0.000 0.207 175 K C 2.089 178.605 176.600 -0.141 0.000 1.048 175 K CA 2.089 58.226 56.287 -0.250 0.000 0.930 175 K CB -0.260 32.012 32.500 -0.380 0.000 0.716 175 K HN 0.696 nan 8.250 nan 0.000 0.444 176 I N -1.690 118.804 120.570 -0.126 0.000 2.193 176 I HA -0.160 4.158 4.170 0.246 0.000 0.240 176 I C 1.568 177.649 176.117 -0.060 0.000 1.084 176 I CA 0.768 62.020 61.300 -0.079 0.000 1.365 176 I CB -0.430 37.530 38.000 -0.067 0.000 1.064 176 I HN -0.042 nan 8.210 nan 0.000 0.410 177 R N 1.303 121.767 120.500 -0.059 0.000 2.371 177 R HA 0.010 4.498 4.340 0.246 0.000 0.226 177 R C 1.847 178.124 176.300 -0.037 0.000 1.132 177 R CA 1.078 57.152 56.100 -0.043 0.000 1.027 177 R CB -0.910 29.366 30.300 -0.040 0.000 0.848 177 R HN 0.612 nan 8.270 nan 0.000 0.479 178 I N 0.019 120.563 120.570 -0.044 0.000 2.726 178 I HA -0.106 4.212 4.170 0.246 0.000 0.243 178 I C 1.297 177.398 176.117 -0.028 0.000 1.082 178 I CA 0.343 61.624 61.300 -0.033 0.000 1.447 178 I CB -0.246 37.732 38.000 -0.035 0.000 1.250 178 I HN 0.044 nan 8.210 nan 0.000 0.453 179 E N 0.461 120.641 120.200 -0.033 0.000 2.533 179 E HA -0.118 4.379 4.350 0.246 0.000 0.203 179 E C 1.335 177.922 176.600 -0.022 0.000 1.101 179 E CA 0.722 57.107 56.400 -0.025 0.000 0.894 179 E CB 0.087 29.770 29.700 -0.028 0.000 0.843 179 E HN 0.338 nan 8.360 nan 0.000 0.552 180 S N -1.046 114.639 115.700 -0.024 0.000 4.471 180 S HA -0.026 4.592 4.470 0.246 0.000 0.191 180 S C 1.638 176.226 174.600 -0.019 0.000 1.128 180 S CA 0.149 58.337 58.200 -0.021 0.000 1.153 180 S CB -0.138 63.048 63.200 -0.024 0.000 1.583 180 S HN 0.119 nan 8.310 nan 0.000 0.590 181 T N 1.631 116.172 114.554 -0.022 0.000 3.051 181 T HA 0.108 4.605 4.350 0.246 0.000 0.269 181 T C 1.288 175.978 174.700 -0.016 0.000 1.127 181 T CA 1.435 63.524 62.100 -0.019 0.000 1.107 181 T CB 0.125 68.980 68.868 -0.021 0.000 0.898 181 T HN 0.284 nan 8.240 nan 0.000 0.517 182 V N 0.063 119.967 119.914 -0.016 0.000 3.054 182 V HA 0.300 4.567 4.120 0.246 0.000 0.227 182 V C 2.642 178.729 176.094 -0.011 0.000 1.252 182 V CA 0.575 62.867 62.300 -0.013 0.000 1.279 182 V CB -0.937 30.878 31.823 -0.014 0.000 1.118 182 V HN 0.343 nan 8.190 nan 0.000 0.504 183 A N 1.133 123.946 122.820 -0.012 0.000 1.892 183 A HA -0.129 4.339 4.320 0.246 0.000 0.218 183 A C 2.277 179.856 177.584 -0.009 0.000 1.188 183 A CA 2.498 54.529 52.037 -0.010 0.000 0.631 183 A CB -1.346 17.648 19.000 -0.011 0.000 0.822 183 A HN 0.565 nan 8.150 nan 0.000 0.447 184 G N -0.692 108.102 108.800 -0.010 0.000 2.511 184 G HA2 -0.186 3.921 3.960 0.246 0.000 0.216 184 G HA3 -0.186 3.921 3.960 0.246 0.000 0.216 184 G C 1.801 176.696 174.900 -0.008 0.000 1.218 184 G CA 1.368 46.463 45.100 -0.009 0.000 0.788 184 G HN 0.499 nan 8.290 nan 0.000 0.560 185 S N 0.634 116.329 115.700 -0.009 0.000 2.413 185 S HA -0.136 4.482 4.470 0.246 0.000 0.237 185 S C 2.263 176.860 174.600 -0.006 0.000 1.044 185 S CA 1.192 59.388 58.200 -0.008 0.000 1.024 185 S CB -0.300 62.895 63.200 -0.009 0.000 0.829 185 S HN 0.314 nan 8.310 nan 0.000 0.475 186 L N 0.634 121.853 121.223 -0.006 0.000 2.056 186 L HA -0.067 4.421 4.340 0.246 0.000 0.207 186 L C 2.760 179.629 176.870 -0.002 0.000 1.078 186 L CA 1.287 56.124 54.840 -0.004 0.000 0.749 186 L CB -0.453 41.604 42.059 -0.004 0.000 0.901 186 L HN 0.289 nan 8.230 nan 0.000 0.433 187 R N -0.078 120.421 120.500 -0.003 0.000 2.081 187 R HA -0.146 4.342 4.340 0.246 0.000 0.235 187 R C 2.357 178.657 176.300 0.001 0.000 1.131 187 R CA 1.886 57.985 56.100 -0.001 0.000 0.960 187 R CB -0.048 30.250 30.300 -0.002 0.000 0.856 187 R HN 0.212 nan 8.270 nan 0.000 0.436 188 S N 0.840 116.540 115.700 0.000 0.000 2.335 188 S HA -0.121 4.496 4.470 0.246 0.000 0.216 188 S C 1.980 176.582 174.600 0.004 0.000 1.032 188 S CA 1.680 59.881 58.200 0.002 0.000 1.000 188 S CB -0.237 62.963 63.200 -0.001 0.000 0.928 188 S HN 0.313 nan 8.310 nan 0.000 0.434 189 M N 1.353 120.953 119.600 0.001 0.000 2.144 189 M HA -0.203 4.425 4.480 0.246 0.000 0.260 189 M C 2.269 178.572 176.300 0.005 0.000 1.067 189 M CA 1.512 56.812 55.300 0.000 0.000 1.095 189 M CB -0.496 32.102 32.600 -0.003 0.000 1.365 189 M HN 0.215 nan 8.290 nan 0.000 0.406 190 K N -0.125 120.278 120.400 0.005 0.000 2.097 190 K HA -0.132 4.336 4.320 0.246 0.000 0.205 190 K C 2.220 178.828 176.600 0.014 0.000 1.050 190 K CA 1.531 57.822 56.287 0.007 0.000 0.938 190 K CB -0.046 32.456 32.500 0.004 0.000 0.718 190 K HN 0.130 nan 8.250 nan 0.000 0.442 191 S N -0.043 115.666 115.700 0.016 0.000 2.343 191 S HA -0.130 4.488 4.470 0.246 0.000 0.219 191 S C 1.877 176.507 174.600 0.050 0.000 1.033 191 S CA 1.484 59.699 58.200 0.025 0.000 1.014 191 S CB -0.283 62.931 63.200 0.023 0.000 0.915 191 S HN 0.213 nan 8.310 nan 0.000 0.435 192 V N 2.464 122.405 119.914 0.046 0.000 2.252 192 V HA -0.231 4.036 4.120 0.246 0.000 0.249 192 V C 2.358 178.489 176.094 0.060 0.000 1.056 192 V CA 2.087 64.420 62.300 0.055 0.000 1.022 192 V CB -0.821 31.010 31.823 0.012 0.000 0.641 192 V HN 0.479 nan 8.190 nan 0.000 0.445 193 L N -0.375 120.868 121.223 0.033 0.000 2.129 193 L HA -0.249 4.239 4.340 0.246 0.000 0.212 193 L C 2.575 179.470 176.870 0.041 0.000 1.087 193 L CA 1.706 56.563 54.840 0.027 0.000 0.757 193 L CB -0.618 41.449 42.059 0.013 0.000 0.896 193 L HN 0.475 nan 8.230 nan 0.000 0.434 194 E N -1.459 118.769 120.200 0.047 0.000 2.072 194 E HA -0.221 4.277 4.350 0.246 0.000 0.190 194 E C 2.060 178.703 176.600 0.071 0.000 0.982 194 E CA 0.694 57.117 56.400 0.038 0.000 0.803 194 E CB -0.140 29.570 29.700 0.016 0.000 0.755 194 E HN 0.439 nan 8.360 nan 0.000 0.453 195 H N 1.645 120.708 119.070 -0.011 0.000 2.254 195 H HA -0.128 4.576 4.556 0.246 0.000 0.294 195 H C 2.208 177.529 175.328 -0.013 0.000 1.071 195 H CA 1.611 57.651 56.048 -0.012 0.000 1.228 195 H CB -0.517 29.238 29.762 -0.012 0.000 1.358 195 H HN 0.089 nan 8.280 nan 0.000 0.495 196 L N 0.372 121.695 121.223 0.167 0.000 2.103 196 L HA -0.266 4.222 4.340 0.246 0.000 0.215 196 L C 3.016 179.923 176.870 0.062 0.000 1.080 196 L CA 1.846 56.725 54.840 0.064 0.000 0.764 196 L CB -0.490 41.577 42.059 0.012 0.000 0.890 196 L HN 0.268 nan 8.230 nan 0.000 0.435 197 R N 0.295 120.829 120.500 0.057 0.000 2.070 197 R HA -0.195 4.293 4.340 0.246 0.000 0.232 197 R C 2.404 178.724 176.300 0.033 0.000 1.138 197 R CA 1.609 57.729 56.100 0.032 0.000 0.936 197 R CB -0.342 29.972 30.300 0.022 0.000 0.839 197 R HN 0.316 nan 8.270 nan 0.000 0.429 198 A N 1.499 124.342 122.820 0.038 0.000 1.865 198 A HA -0.221 4.247 4.320 0.246 0.000 0.217 198 A C 2.085 179.693 177.584 0.039 0.000 1.191 198 A CA 1.953 54.002 52.037 0.019 0.000 0.623 198 A CB -0.568 18.418 19.000 -0.023 0.000 0.826 198 A HN 0.425 nan 8.150 nan 0.000 0.444 199 K N -0.977 119.481 120.400 0.096 0.000 2.059 199 K HA -0.202 4.266 4.320 0.246 0.000 0.212 199 K C 2.070 178.691 176.600 0.035 0.000 1.050 199 K CA 2.049 58.387 56.287 0.084 0.000 0.927 199 K CB -0.361 32.200 32.500 0.101 0.000 0.714 199 K HN 0.548 nan 8.250 nan 0.000 0.447 200 M N 0.565 120.182 119.600 0.027 0.000 2.374 200 M HA -0.169 4.459 4.480 0.246 0.000 0.264 200 M C 2.049 178.352 176.300 0.006 0.000 1.067 200 M CA 1.420 56.726 55.300 0.010 0.000 1.103 200 M CB -0.186 32.418 32.600 0.007 0.000 1.402 200 M HN 0.206 nan 8.290 nan 0.000 0.444 201 Q N 0.080 119.885 119.800 0.008 0.000 2.046 201 Q HA -0.109 4.379 4.340 0.246 0.000 0.200 201 Q C 2.125 178.123 176.000 -0.002 0.000 0.975 201 Q CA 1.144 56.947 55.803 0.001 0.000 0.836 201 Q CB -0.079 28.658 28.738 -0.001 0.000 0.896 201 Q HN 0.516 nan 8.270 nan 0.000 0.428 202 R N 0.493 120.993 120.500 0.000 0.000 2.103 202 R HA -0.163 4.325 4.340 0.246 0.000 0.234 202 R C 2.327 178.623 176.300 -0.007 0.000 1.132 202 R CA 1.936 58.034 56.100 -0.004 0.000 0.925 202 R CB -0.485 29.815 30.300 -0.001 0.000 0.842 202 R HN 0.300 nan 8.270 nan 0.000 0.430 203 M N 0.312 119.908 119.600 -0.006 0.000 2.202 203 M HA -0.190 4.438 4.480 0.246 0.000 0.262 203 M C 2.240 178.535 176.300 -0.009 0.000 1.063 203 M CA 1.595 56.890 55.300 -0.010 0.000 1.097 203 M CB -0.359 32.236 32.600 -0.009 0.000 1.382 203 M HN 0.145 nan 8.290 nan 0.000 0.413 204 E N 1.691 121.887 120.200 -0.007 0.000 2.033 204 E HA -0.267 4.231 4.350 0.246 0.000 0.199 204 E C 1.649 178.245 176.600 -0.007 0.000 1.011 204 E CA 2.298 58.694 56.400 -0.007 0.000 0.815 204 E CB 0.006 29.703 29.700 -0.005 0.000 0.755 204 E HN 0.676 nan 8.360 nan 0.000 0.451 205 E N -0.355 119.841 120.200 -0.008 0.000 2.385 205 E HA 0.169 4.667 4.350 0.246 0.000 0.194 205 E C 1.766 178.360 176.600 -0.010 0.000 1.013 205 E CA 0.746 57.141 56.400 -0.008 0.000 0.866 205 E CB -0.216 29.479 29.700 -0.008 0.000 0.832 205 E HN 0.285 nan 8.360 nan 0.000 0.500 206 A N 1.166 123.979 122.820 -0.012 0.000 1.972 206 A HA -0.022 4.445 4.320 0.246 0.000 0.219 206 A C 2.171 179.747 177.584 -0.014 0.000 1.169 206 A CA 1.218 53.246 52.037 -0.015 0.000 0.635 206 A CB -0.524 18.464 19.000 -0.019 0.000 0.810 206 A HN 0.345 nan 8.150 nan 0.000 0.446 207 I N -1.748 118.815 120.570 -0.012 0.000 3.228 207 I HA -0.052 4.265 4.170 0.246 0.000 0.279 207 I C 2.376 178.489 176.117 -0.007 0.000 1.221 207 I CA 0.323 61.618 61.300 -0.009 0.000 1.458 207 I CB -0.047 37.948 38.000 -0.009 0.000 1.105 207 I HN 0.141 nan 8.210 nan 0.000 0.445 208 K N 1.060 121.456 120.400 -0.007 0.000 1.984 208 K HA -0.144 4.324 4.320 0.246 0.000 0.209 208 K C 2.227 178.824 176.600 -0.004 0.000 1.046 208 K CA 2.363 58.647 56.287 -0.005 0.000 0.934 208 K CB -0.552 31.944 32.500 -0.005 0.000 0.717 208 K HN 0.359 nan 8.250 nan 0.000 0.438 209 T N -0.452 114.098 114.554 -0.006 0.000 2.788 209 T HA -0.201 4.297 4.350 0.246 0.000 0.268 209 T C 1.967 176.665 174.700 -0.004 0.000 1.044 209 T CA 1.507 63.605 62.100 -0.005 0.000 1.139 209 T CB -0.279 68.585 68.868 -0.007 0.000 0.867 209 T HN 0.109 nan 8.240 nan 0.000 0.454 210 Q N 1.953 121.751 119.800 -0.005 0.000 2.061 210 Q HA -0.066 4.422 4.340 0.246 0.000 0.204 210 Q C 2.289 178.290 176.000 0.001 0.000 0.984 210 Q CA 1.962 57.764 55.803 -0.003 0.000 0.846 210 Q CB -0.504 28.232 28.738 -0.004 0.000 0.902 210 Q HN 0.661 nan 8.270 nan 0.000 0.421 211 K N -0.181 120.220 120.400 0.001 0.000 2.152 211 K HA -0.220 4.247 4.320 0.246 0.000 0.206 211 K C 1.814 178.417 176.600 0.004 0.000 1.048 211 K CA 1.686 57.974 56.287 0.003 0.000 0.933 211 K CB -0.030 32.471 32.500 0.001 0.000 0.721 211 K HN 0.376 nan 8.250 nan 0.000 0.447 212 E N 0.442 120.643 120.200 0.002 0.000 2.047 212 E HA -0.173 4.324 4.350 0.246 0.000 0.191 212 E C 1.973 178.575 176.600 0.004 0.000 0.987 212 E CA 1.270 57.671 56.400 0.003 0.000 0.799 212 E CB -0.086 29.615 29.700 0.001 0.000 0.752 212 E HN 0.285 nan 8.360 nan 0.000 0.449 213 L N 0.397 121.623 121.223 0.004 0.000 2.265 213 L HA -0.150 4.338 4.340 0.246 0.000 0.215 213 L C 1.863 178.738 176.870 0.009 0.000 1.117 213 L CA 0.306 55.150 54.840 0.005 0.000 0.782 213 L CB -0.232 41.829 42.059 0.003 0.000 0.914 213 L HN 0.277 nan 8.230 nan 0.000 0.441 214 C N -0.222 119.084 119.300 0.010 0.000 2.551 214 C HA 0.006 4.614 4.460 0.246 0.000 0.284 214 C C 2.763 177.762 174.990 0.015 0.000 1.329 214 C CA 0.455 59.482 59.018 0.015 0.000 1.683 214 C CB -1.692 26.057 27.740 0.015 0.000 1.730 214 C HN 0.631 nan 8.230 nan 0.000 0.591 215 S N 1.523 117.230 115.700 0.012 0.000 2.368 215 S HA 0.018 4.635 4.470 0.246 0.000 0.225 215 S C 0.919 175.527 174.600 0.014 0.000 1.030 215 S CA 1.071 59.278 58.200 0.012 0.000 0.999 215 S CB -0.133 63.073 63.200 0.010 0.000 0.844 215 S HN 0.622 nan 8.310 nan 0.000 0.459 216 A N 3.314 126.143 122.820 0.016 0.000 2.305 216 A HA 0.737 5.205 4.320 0.246 0.000 0.322 216 A C -2.162 175.436 177.584 0.024 0.000 1.187 216 A CA -1.911 50.137 52.037 0.019 0.000 0.825 216 A CB 0.502 19.512 19.000 0.017 0.000 1.164 216 A HN 0.421 nan 8.150 nan 0.000 0.498 217 P HA 0.408 nan 4.420 nan 0.000 0.278 217 P C -0.094 177.232 177.300 0.043 0.000 1.266 217 P CA -0.388 62.734 63.100 0.037 0.000 0.807 217 P CB 0.598 32.320 31.700 0.036 0.000 1.094 218 C N -0.646 118.689 119.300 0.058 0.000 2.580 218 C HA 0.780 5.388 4.460 0.246 0.000 0.371 218 C C 0.756 175.791 174.990 0.075 0.000 1.308 218 C CA -0.214 58.846 59.018 0.072 0.000 2.428 218 C CB -0.130 27.673 27.740 0.105 0.000 2.529 218 C HN 0.768 nan 8.230 nan 0.000 0.657 219 T N -1.385 113.216 114.554 0.078 0.000 2.896 219 T HA 0.712 5.209 4.350 0.246 0.000 0.297 219 T C -0.802 173.949 174.700 0.086 0.000 1.108 219 T CA -0.486 61.654 62.100 0.068 0.000 1.004 219 T CB 1.308 70.204 68.868 0.047 0.000 1.159 219 T HN 1.910 nan 8.240 nan 0.000 0.499 220 V N 0.493 120.447 119.914 0.067 0.000 2.409 220 V HA 0.601 4.869 4.120 0.246 0.000 0.290 220 V C -0.589 175.529 176.094 0.039 0.000 1.017 220 V CA -0.965 61.376 62.300 0.068 0.000 0.841 220 V CB 1.200 33.050 31.823 0.046 0.000 1.003 220 V HN 0.922 nan 8.190 nan 0.000 0.426 221 N N 3.768 122.491 118.700 0.039 0.000 3.025 221 N HA 0.279 5.167 4.740 0.246 0.000 0.315 221 N C 0.028 175.549 175.510 0.019 0.000 1.511 221 N CA -0.123 52.943 53.050 0.026 0.000 1.097 221 N CB 1.070 39.573 38.487 0.025 0.000 1.395 221 N HN 0.920 nan 8.380 nan 0.000 0.511 222 c N -0.443 118.163 118.600 0.010 0.000 2.358 222 c HA 0.553 5.270 4.570 0.246 0.000 0.342 222 c C 0.888 174.968 174.090 -0.016 0.000 1.234 222 c CA -1.501 54.825 56.329 -0.004 0.000 1.969 222 c CB 0.586 43.090 42.510 -0.010 0.000 2.346 222 c HN 0.353 nan 8.230 nan 0.000 0.525 223 R N 1.118 121.606 120.500 -0.020 0.000 2.698 223 R HA 0.384 4.872 4.340 0.246 0.000 0.266 223 R C -0.186 176.089 176.300 -0.042 0.000 1.026 223 R CA -0.196 55.892 56.100 -0.021 0.000 1.102 223 R CB 0.247 30.533 30.300 -0.023 0.000 0.978 223 R HN 0.712 nan 8.270 nan 0.000 0.436 224 V N 4.352 124.259 119.914 -0.011 0.000 2.394 224 V HA 0.288 4.556 4.120 0.246 0.000 0.282 224 V C -2.045 174.035 176.094 -0.022 0.000 1.031 224 V CA -2.361 59.932 62.300 -0.010 0.000 0.881 224 V CB 1.314 33.223 31.823 0.143 0.000 0.982 224 V HN 0.637 nan 8.190 nan 0.000 0.451 225 P HA 0.128 nan 4.420 nan 0.000 0.263 225 P C 0.887 178.207 177.300 0.032 0.000 1.195 225 P CA -0.067 62.984 63.100 -0.082 0.000 0.762 225 P CB 1.043 32.585 31.700 -0.264 0.000 0.799 226 V N 3.791 123.724 119.914 0.031 0.000 2.220 226 V HA -0.166 4.101 4.120 0.246 0.000 0.246 226 V C 1.519 177.653 176.094 0.067 0.000 1.049 226 V CA 1.357 63.683 62.300 0.043 0.000 1.003 226 V CB -0.453 31.384 31.823 0.022 0.000 0.634 226 V HN 0.462 nan 8.190 nan 0.000 0.444 227 V N 0.428 120.389 119.914 0.077 0.000 2.814 227 V HA 0.221 4.489 4.120 0.246 0.000 0.307 227 V C 0.312 176.475 176.094 0.116 0.000 1.089 227 V CA 1.390 63.737 62.300 0.079 0.000 1.212 227 V CB 1.111 32.981 31.823 0.078 0.000 0.912 227 V HN 0.585 nan 8.190 nan 0.000 0.497 228 S N 3.082 118.816 115.700 0.055 0.000 2.752 228 S HA 0.962 5.579 4.470 0.246 0.000 0.284 228 S C -0.185 174.408 174.600 -0.011 0.000 1.189 228 S CA 0.113 58.341 58.200 0.046 0.000 0.835 228 S CB 1.550 64.787 63.200 0.062 0.000 1.192 228 S HN 1.467 nan 8.310 nan 0.000 0.506 229 G N 0.505 109.291 108.800 -0.024 0.000 2.795 229 G HA2 0.373 4.480 3.960 0.246 0.000 0.127 229 G HA3 0.373 4.480 3.960 0.246 0.000 0.127 229 G C -0.218 174.668 174.900 -0.024 0.000 1.203 229 G CA 0.265 45.347 45.100 -0.030 0.000 1.145 229 G HN 1.082 nan 8.290 nan 0.000 0.580 230 M N -1.072 118.526 119.600 -0.005 0.000 2.241 230 M HA 0.567 5.195 4.480 0.246 0.000 0.374 230 M C -0.096 176.244 176.300 0.065 0.000 0.922 230 M CA -0.089 55.221 55.300 0.016 0.000 1.031 230 M CB 0.999 33.631 32.600 0.053 0.000 1.864 230 M HN 0.627 nan 8.290 nan 0.000 0.636 231 H N -1.867 117.150 119.070 -0.088 0.000 3.005 231 H HA 0.269 4.970 4.556 0.241 0.000 0.311 231 H C -0.305 174.947 175.328 -0.127 0.000 1.366 231 H CA -0.833 55.163 56.048 -0.087 0.000 1.210 231 H CB 1.166 30.898 29.762 -0.050 0.000 1.894 231 H HN 0.186 nan 8.280 nan 0.000 0.520 232 c N 1.387 120.105 118.600 0.196 0.000 2.403 232 c HA -0.126 4.592 4.570 0.246 0.000 0.279 232 c C 2.504 176.613 174.090 0.031 0.000 1.269 232 c CA 1.667 58.023 56.329 0.044 0.000 1.774 232 c CB -0.824 41.693 42.510 0.012 0.000 1.993 232 c HN 0.819 nan 8.230 nan 0.000 0.496 233 E N 0.699 120.947 120.200 0.081 0.000 2.072 233 E HA -0.231 4.267 4.350 0.246 0.000 0.191 233 E C 1.634 178.160 176.600 -0.123 0.000 0.985 233 E CA 1.388 57.673 56.400 -0.191 0.000 0.801 233 E CB -0.247 29.170 29.700 -0.473 0.000 0.750 233 E HN 0.539 nan 8.360 nan 0.000 0.452 234 D N 0.345 120.678 120.400 -0.111 0.000 2.149 234 D HA -0.143 4.645 4.640 0.246 0.000 0.198 234 D C 1.968 178.227 176.300 -0.067 0.000 0.990 234 D CA 0.963 54.915 54.000 -0.081 0.000 0.839 234 D CB -0.102 40.666 40.800 -0.052 0.000 0.948 234 D HN 0.244 nan 8.370 nan 0.000 0.460 235 I N -0.631 119.883 120.570 -0.093 0.000 2.163 235 I HA -0.269 4.049 4.170 0.246 0.000 0.240 235 I C 2.043 178.088 176.117 -0.120 0.000 1.081 235 I CA 0.898 62.105 61.300 -0.154 0.000 1.353 235 I CB -0.384 37.409 38.000 -0.345 0.000 1.054 235 I HN 0.095 nan 8.210 nan 0.000 0.407 236 Y N 1.739 121.908 120.300 -0.218 0.000 2.114 236 Y HA -0.328 4.364 4.550 0.237 0.000 0.282 236 Y C 2.771 178.591 175.900 -0.133 0.000 1.165 236 Y CA 1.738 59.734 58.100 -0.173 0.000 1.148 236 Y CB -0.190 38.166 38.460 -0.174 0.000 0.972 236 Y HN -0.024 nan 8.280 nan 0.000 0.504 237 R N 0.034 120.588 120.500 0.090 0.000 2.105 237 R HA -0.184 4.304 4.340 0.246 0.000 0.239 237 R C 1.533 177.803 176.300 -0.052 0.000 1.135 237 R CA 1.841 57.952 56.100 0.019 0.000 0.967 237 R CB -0.408 29.880 30.300 -0.020 0.000 0.861 237 R HN 0.545 nan 8.270 nan 0.000 0.442 238 N N -1.349 117.310 118.700 -0.069 0.000 2.398 238 N HA 0.037 4.925 4.740 0.246 0.000 0.188 238 N C 0.505 175.959 175.510 -0.092 0.000 1.122 238 N CA 0.345 53.352 53.050 -0.071 0.000 0.866 238 N CB 1.054 39.507 38.487 -0.057 0.000 0.970 238 N HN 0.350 nan 8.380 nan 0.000 0.462 239 G N -0.041 108.670 108.800 -0.149 0.000 2.205 239 G HA2 -0.179 3.929 3.960 0.246 0.000 0.180 239 G HA3 -0.179 3.929 3.960 0.246 0.000 0.180 239 G C 0.306 175.104 174.900 -0.170 0.000 1.004 239 G CA -0.375 44.626 45.100 -0.166 0.000 0.670 239 G HN 0.352 nan 8.290 nan 0.000 0.496 240 G N 0.387 109.076 108.800 -0.185 0.000 2.519 240 G HA2 0.497 4.605 3.960 0.246 0.000 0.306 240 G HA3 0.497 4.605 3.960 0.246 0.000 0.306 240 G C 0.758 175.533 174.900 -0.209 0.000 0.965 240 G CA -0.373 44.641 45.100 -0.143 0.000 1.291 240 G HN 0.175 nan 8.290 nan 0.000 0.450 241 R N 1.046 121.449 120.500 -0.161 0.000 2.397 241 R HA 0.114 4.601 4.340 0.246 0.000 0.241 241 R C 1.205 177.495 176.300 -0.016 0.000 0.914 241 R CA 0.099 56.080 56.100 -0.200 0.000 1.071 241 R CB -0.082 30.057 30.300 -0.267 0.000 1.116 241 R HN 0.617 nan 8.270 nan 0.000 0.524 242 T N -2.131 112.457 114.554 0.058 0.000 2.925 242 T HA 0.505 5.003 4.350 0.246 0.000 0.285 242 T C 0.175 174.947 174.700 0.120 0.000 1.021 242 T CA -0.545 61.603 62.100 0.081 0.000 1.042 242 T CB 2.287 71.188 68.868 0.055 0.000 1.037 242 T HN -0.179 nan 8.240 nan 0.000 0.481 243 S N 2.452 118.197 115.700 0.075 0.000 2.465 243 S HA 0.515 5.133 4.470 0.246 0.000 0.279 243 S C 0.039 174.550 174.600 -0.147 0.000 1.201 243 S CA -0.683 57.513 58.200 -0.008 0.000 1.053 243 S CB -0.054 63.220 63.200 0.123 0.000 0.953 243 S HN 0.901 nan 8.310 nan 0.000 0.488 244 E N 1.480 121.361 120.200 -0.532 0.000 2.011 244 E HA 0.581 5.078 4.350 0.246 0.000 0.233 244 E C -1.502 174.646 176.600 -0.753 0.000 1.581 244 E CA -1.301 54.736 56.400 -0.605 0.000 0.998 244 E CB 0.422 29.927 29.700 -0.326 0.000 1.568 244 E HN 0.494 nan 8.360 nan 0.000 0.554 245 A N 0.284 122.851 122.820 -0.421 0.000 2.290 245 A HA 0.708 5.176 4.320 0.246 0.000 0.310 245 A C -1.580 175.740 177.584 -0.441 0.000 1.202 245 A CA -0.227 51.647 52.037 -0.272 0.000 0.837 245 A CB -0.009 18.890 19.000 -0.169 0.000 1.139 245 A HN 0.454 nan 8.150 nan 0.000 0.509 246 Y N -0.555 119.572 120.300 -0.289 0.000 2.644 246 Y HA 0.491 4.961 4.550 -0.133 0.000 0.338 246 Y C -0.836 174.869 175.900 -0.325 0.000 1.119 246 Y CA -0.862 57.081 58.100 -0.263 0.000 1.060 246 Y CB 1.417 39.778 38.460 -0.166 0.000 1.294 246 Y HN 0.628 nan 8.280 nan 0.000 0.472 247 Y N 2.587 122.922 120.300 0.058 0.000 2.323 247 Y HA 0.619 5.339 4.550 0.282 0.000 0.331 247 Y C 0.265 176.090 175.900 -0.125 0.000 1.092 247 Y CA -0.776 57.285 58.100 -0.064 0.000 1.150 247 Y CB 1.200 39.628 38.460 -0.053 0.000 1.200 247 Y HN 0.399 nan 8.280 nan 0.000 0.472 248 I N 0.006 120.499 120.570 -0.129 0.000 3.002 248 I HA 0.623 4.941 4.170 0.246 0.000 0.310 248 I C -1.181 174.744 176.117 -0.320 0.000 1.087 248 I CA -1.136 60.023 61.300 -0.234 0.000 1.017 248 I CB 2.522 40.322 38.000 -0.334 0.000 1.226 248 I HN 0.512 nan 8.210 nan 0.000 0.443 249 Q N 3.003 122.690 119.800 -0.188 0.000 3.412 249 Q HA 0.340 4.827 4.340 0.246 0.000 0.219 249 Q C -2.257 173.729 176.000 -0.024 0.000 0.913 249 Q CA -1.595 54.142 55.803 -0.110 0.000 0.722 249 Q CB 2.010 30.718 28.738 -0.049 0.000 1.385 249 Q HN 0.553 nan 8.270 nan 0.000 0.461 250 P HA -0.076 nan 4.420 nan 0.000 0.220 250 P C -0.480 176.893 177.300 0.122 0.000 1.148 250 P CA 0.915 64.067 63.100 0.086 0.000 0.803 250 P CB 0.525 32.297 31.700 0.121 0.000 0.782 251 D N -0.997 119.482 120.400 0.131 0.000 2.498 251 D HA 0.195 4.983 4.640 0.246 0.000 0.247 251 D C 1.172 177.594 176.300 0.203 0.000 1.070 251 D CA -0.626 53.510 54.000 0.226 0.000 0.842 251 D CB 1.440 42.439 40.800 0.332 0.000 1.361 251 D HN -0.302 nan 8.370 nan 0.000 0.484 252 L N 1.633 123.006 121.223 0.250 0.000 2.275 252 L HA -0.031 4.457 4.340 0.246 0.000 0.215 252 L C 1.265 178.279 176.870 0.240 0.000 1.119 252 L CA 1.177 56.127 54.840 0.183 0.000 0.790 252 L CB -0.988 41.152 42.059 0.134 0.000 0.919 252 L HN 0.553 nan 8.230 nan 0.000 0.443 253 F N -0.981 118.984 119.950 0.025 0.000 2.916 253 F HA 0.567 5.243 4.527 0.248 0.000 0.294 253 F C -0.070 175.752 175.800 0.036 0.000 1.189 253 F CA -1.404 56.612 58.000 0.026 0.000 1.369 253 F CB -0.543 38.471 39.000 0.024 0.000 0.961 253 F HN -0.155 nan 8.300 nan 0.000 0.508 254 S N 0.723 116.289 115.700 -0.223 0.000 2.649 254 S HA 0.194 4.812 4.470 0.246 0.000 0.274 254 S C -0.828 173.726 174.600 -0.077 0.000 1.176 254 S CA -0.924 57.113 58.200 -0.271 0.000 0.988 254 S CB 1.433 64.397 63.200 -0.392 0.000 1.071 254 S HN 0.206 nan 8.310 nan 0.000 0.478 255 E N 2.404 122.572 120.200 -0.054 0.000 2.568 255 E HA 0.028 4.525 4.350 0.246 0.000 0.262 255 E C -2.388 174.232 176.600 0.033 0.000 0.961 255 E CA -0.906 55.481 56.400 -0.022 0.000 0.945 255 E CB -0.455 29.229 29.700 -0.026 0.000 0.924 255 E HN 0.245 nan 8.360 nan 0.000 0.467 256 P HA 0.013 nan 4.420 nan 0.000 0.269 256 P C -0.950 176.418 177.300 0.113 0.000 1.209 256 P CA 0.371 63.451 63.100 -0.034 0.000 0.776 256 P CB 0.112 31.732 31.700 -0.134 0.000 0.876 257 Y N -0.764 119.622 120.300 0.143 0.000 2.477 257 Y HA 0.570 5.283 4.550 0.272 0.000 0.347 257 Y C 0.028 176.058 175.900 0.217 0.000 0.981 257 Y CA -1.781 56.438 58.100 0.199 0.000 1.033 257 Y CB 1.201 39.683 38.460 0.036 0.000 1.245 257 Y HN 0.147 nan 8.280 nan 0.000 0.455 258 K N 1.997 122.545 120.400 0.246 0.000 2.380 258 K HA 0.552 5.019 4.320 0.246 0.000 0.267 258 K C -1.279 175.275 176.600 -0.077 0.000 0.990 258 K CA -0.251 55.894 56.287 -0.235 0.000 0.946 258 K CB 0.867 33.134 32.500 -0.388 0.000 0.937 258 K HN 0.797 nan 8.250 nan 0.000 0.491 259 V N 3.783 123.619 119.914 -0.130 0.000 3.236 259 V HA 0.343 4.610 4.120 0.246 0.000 0.287 259 V C -2.021 174.102 176.094 0.049 0.000 1.491 259 V CA -0.963 61.313 62.300 -0.041 0.000 1.037 259 V CB 1.559 33.400 31.823 0.031 0.000 1.160 259 V HN 0.736 nan 8.190 nan 0.000 0.453 260 F N 4.498 124.480 119.950 0.054 0.000 2.405 260 F HA 0.673 5.380 4.527 0.300 0.000 0.355 260 F C 0.163 176.049 175.800 0.144 0.000 1.121 260 F CA -0.254 57.821 58.000 0.125 0.000 1.112 260 F CB 0.690 39.805 39.000 0.190 0.000 1.126 260 F HN 0.606 nan 8.300 nan 0.000 0.481 261 c N 5.187 123.620 118.600 -0.277 0.000 2.319 261 c HA 0.289 5.007 4.570 0.246 0.000 0.335 261 c C -0.276 173.743 174.090 -0.118 0.000 1.274 261 c CA -0.792 55.466 56.329 -0.119 0.000 1.806 261 c CB 0.573 42.964 42.510 -0.199 0.000 2.329 261 c HN 0.651 nan 8.230 nan 0.000 0.524 262 D N 3.954 124.434 120.400 0.134 0.000 2.412 262 D HA 0.295 5.083 4.640 0.246 0.000 0.224 262 D C 0.120 176.547 176.300 0.212 0.000 1.093 262 D CA -0.215 53.916 54.000 0.218 0.000 0.850 262 D CB 0.744 41.715 40.800 0.285 0.000 1.046 262 D HN 0.422 nan 8.370 nan 0.000 0.507 263 M N 2.833 122.531 119.600 0.164 0.000 2.771 263 M HA 0.228 4.855 4.480 0.246 0.000 0.341 263 M C 0.189 176.617 176.300 0.212 0.000 1.226 263 M CA 0.025 55.451 55.300 0.211 0.000 0.955 263 M CB 0.230 32.964 32.600 0.225 0.000 1.318 263 M HN 0.387 nan 8.290 nan 0.000 0.514 264 E N -0.559 119.748 120.200 0.178 0.000 2.550 264 E HA 0.114 4.612 4.350 0.246 0.000 0.206 264 E C 0.372 177.026 176.600 0.090 0.000 0.845 264 E CA -0.030 56.445 56.400 0.126 0.000 1.461 264 E CB 0.812 30.571 29.700 0.100 0.000 1.452 264 E HN 0.241 nan 8.360 nan 0.000 0.780 265 S N 0.581 116.356 115.700 0.125 0.000 2.580 265 S HA 0.034 4.652 4.470 0.246 0.000 0.274 265 S C 0.058 174.774 174.600 0.194 0.000 1.329 265 S CA -0.426 57.813 58.200 0.064 0.000 1.036 265 S CB 0.134 63.348 63.200 0.024 0.000 0.919 265 S HN 0.264 nan 8.310 nan 0.000 0.515 266 H N 2.626 121.689 119.070 -0.011 0.000 1.779 266 H HA -0.244 4.458 4.556 0.244 0.000 0.310 266 H C 1.584 177.063 175.328 0.251 0.000 0.785 266 H CA 1.117 57.197 56.048 0.054 0.000 1.035 266 H CB -1.445 28.285 29.762 -0.052 0.000 1.505 266 H HN 1.205 nan 8.280 nan 0.000 0.260 267 G N 0.762 109.628 108.800 0.110 0.000 2.779 267 G HA2 -0.232 3.875 3.960 0.246 0.000 0.230 267 G HA3 -0.232 3.875 3.960 0.246 0.000 0.230 267 G C 0.876 175.646 174.900 -0.217 0.000 1.243 267 G CA 1.112 46.184 45.100 -0.047 0.000 0.769 267 G HN 1.832 nan 8.290 nan 0.000 0.516 268 G N -1.701 107.034 108.800 -0.108 0.000 2.549 268 G HA2 0.499 4.607 3.960 0.246 0.000 0.404 268 G HA3 0.499 4.607 3.960 0.246 0.000 0.404 268 G C 1.292 175.779 174.900 -0.689 0.000 1.292 268 G CA 1.305 46.245 45.100 -0.267 0.000 0.935 268 G HN 2.590 nan 8.290 nan 0.000 0.512 269 G N -1.889 106.622 108.800 -0.482 0.000 2.198 269 G HA2 -0.181 3.927 3.960 0.246 0.000 0.260 269 G HA3 -0.181 3.927 3.960 0.246 0.000 0.260 269 G C 0.350 175.054 174.900 -0.327 0.000 1.025 269 G CA 1.104 45.956 45.100 -0.414 0.000 0.769 269 G HN 1.493 nan 8.290 nan 0.000 0.507 270 W N 0.357 121.638 121.300 -0.031 0.000 2.338 270 W HA 0.569 5.371 4.660 0.238 0.000 0.307 270 W C 0.556 177.069 176.519 -0.010 0.000 1.167 270 W CA -0.597 56.747 57.345 -0.000 0.000 1.208 270 W CB 1.206 30.651 29.460 -0.025 0.000 1.228 270 W HN 0.042 nan 8.180 nan 0.000 0.499 271 T N 3.460 118.125 114.554 0.184 0.000 2.733 271 T HA 0.243 4.741 4.350 0.246 0.000 0.294 271 T C -0.015 174.725 174.700 0.066 0.000 0.956 271 T CA -0.621 61.486 62.100 0.011 0.000 0.987 271 T CB 0.498 69.189 68.868 -0.295 0.000 0.920 271 T HN 0.063 nan 8.240 nan 0.000 0.470 272 V N 5.055 125.052 119.914 0.139 0.000 2.479 272 V HA 0.050 4.318 4.120 0.246 0.000 0.281 272 V C 1.252 177.372 176.094 0.043 0.000 1.031 272 V CA 0.143 62.498 62.300 0.091 0.000 1.038 272 V CB 1.038 32.974 31.823 0.187 0.000 0.981 272 V HN 0.809 nan 8.190 nan 0.000 0.478 273 V N 3.346 123.180 119.914 -0.133 0.000 3.125 273 V HA 0.141 4.408 4.120 0.246 0.000 0.249 273 V C 0.545 176.422 176.094 -0.362 0.000 1.113 273 V CA 1.008 63.163 62.300 -0.242 0.000 1.106 273 V CB 0.374 31.989 31.823 -0.347 0.000 0.768 273 V HN 0.916 nan 8.190 nan 0.000 0.468 274 Q N 0.507 120.118 119.800 -0.314 0.000 2.435 274 Q HA 0.386 4.874 4.340 0.246 0.000 0.282 274 Q C -2.066 173.766 176.000 -0.280 0.000 1.020 274 Q CA -0.410 55.283 55.803 -0.183 0.000 0.820 274 Q CB 2.645 31.552 28.738 0.281 0.000 1.436 274 Q HN 0.384 nan 8.270 nan 0.000 0.395 275 N N 1.334 119.874 118.700 -0.266 0.000 2.521 275 N HA 0.387 5.274 4.740 0.246 0.000 0.269 275 N C -1.982 173.442 175.510 -0.142 0.000 1.079 275 N CA -0.338 52.562 53.050 -0.249 0.000 0.980 275 N CB 1.227 39.467 38.487 -0.412 0.000 1.667 275 N HN 0.462 nan 8.380 nan 0.000 0.498 276 R N 2.599 123.015 120.500 -0.141 0.000 2.599 276 R HA 0.654 5.141 4.340 0.246 0.000 0.295 276 R C -0.404 175.806 176.300 -0.150 0.000 0.963 276 R CA -0.670 55.328 56.100 -0.171 0.000 0.883 276 R CB 1.307 31.524 30.300 -0.140 0.000 1.171 276 R HN 0.435 nan 8.270 nan 0.000 0.450 277 V N 0.618 120.390 119.914 -0.235 0.000 3.071 277 V HA 0.039 4.307 4.120 0.246 0.000 0.244 277 V C -0.683 175.247 176.094 -0.272 0.000 1.644 277 V CA 0.967 63.148 62.300 -0.198 0.000 1.090 277 V CB 0.768 32.504 31.823 -0.144 0.000 0.981 277 V HN 0.820 nan 8.190 nan 0.000 0.422 278 D N -0.400 119.763 120.400 -0.395 0.000 2.563 278 D HA 0.279 5.067 4.640 0.246 0.000 0.256 278 D C 1.268 177.342 176.300 -0.376 0.000 1.400 278 D CA 0.561 54.405 54.000 -0.260 0.000 0.800 278 D CB 0.037 40.832 40.800 -0.007 0.000 1.145 278 D HN 1.015 nan 8.370 nan 0.000 0.501 279 G N 1.302 109.476 108.800 -1.043 0.000 2.283 279 G HA2 -0.343 3.764 3.960 0.246 0.000 0.280 279 G HA3 -0.343 3.764 3.960 0.246 0.000 0.280 279 G C 0.985 175.859 174.900 -0.044 0.000 1.029 279 G CA 0.931 45.688 45.100 -0.571 0.000 0.840 279 G HN 0.736 nan 8.290 nan 0.000 0.505 280 S N -2.048 113.655 115.700 0.005 0.000 2.562 280 S HA 0.519 5.137 4.470 0.246 0.000 0.221 280 S C 0.945 175.661 174.600 0.194 0.000 0.975 280 S CA 0.861 59.139 58.200 0.131 0.000 0.918 280 S CB 0.615 63.929 63.200 0.190 0.000 0.772 280 S HN 0.615 nan 8.310 nan 0.000 0.531 281 S N 1.656 117.506 115.700 0.250 0.000 2.599 281 S HA 0.583 5.200 4.470 0.246 0.000 0.287 281 S C -0.975 173.872 174.600 0.412 0.000 1.105 281 S CA -0.851 57.541 58.200 0.319 0.000 0.899 281 S CB 1.583 65.002 63.200 0.365 0.000 1.100 281 S HN 0.512 nan 8.310 nan 0.000 0.482 282 N N 0.378 119.247 118.700 0.283 0.000 2.419 282 N HA 0.400 5.287 4.740 0.246 0.000 0.277 282 N C -0.782 174.835 175.510 0.178 0.000 1.006 282 N CA -0.378 52.826 53.050 0.258 0.000 0.923 282 N CB 0.258 38.797 38.487 0.086 0.000 1.140 282 N HN 0.399 nan 8.380 nan 0.000 0.488 283 F N 1.458 121.447 119.950 0.066 0.000 2.695 283 F HA 0.396 5.069 4.527 0.244 0.000 0.303 283 F C 1.347 177.155 175.800 0.012 0.000 1.091 283 F CA -0.468 57.568 58.000 0.060 0.000 1.300 283 F CB -0.048 39.117 39.000 0.274 0.000 1.071 283 F HN 0.609 nan 8.300 nan 0.000 0.578 284 A N 1.617 124.536 122.820 0.164 0.000 3.118 284 A HA 0.349 4.816 4.320 0.246 0.000 0.256 284 A C 0.535 178.294 177.584 0.291 0.000 1.667 284 A CA -0.357 51.827 52.037 0.246 0.000 1.338 284 A CB -0.751 18.353 19.000 0.174 0.000 1.127 284 A HN -0.054 nan 8.150 nan 0.000 0.634 285 R N 0.743 121.278 120.500 0.059 0.000 2.700 285 R HA 0.487 4.975 4.340 0.246 0.000 0.253 285 R C -0.667 175.525 176.300 -0.179 0.000 1.091 285 R CA -0.830 55.209 56.100 -0.102 0.000 1.104 285 R CB 0.173 29.968 30.300 -0.841 0.000 1.202 285 R HN 0.568 nan 8.270 nan 0.000 0.532 286 D N -1.213 118.982 120.400 -0.342 0.000 2.388 286 D HA -0.010 4.778 4.640 0.246 0.000 0.254 286 D C 0.885 177.184 176.300 -0.001 0.000 1.111 286 D CA -0.735 52.964 54.000 -0.502 0.000 0.993 286 D CB 0.565 41.153 40.800 -0.354 0.000 1.118 286 D HN 0.522 nan 8.370 nan 0.000 0.502 287 W N 1.064 122.306 121.300 -0.096 0.000 2.292 287 W HA -0.291 4.519 4.660 0.250 0.000 0.304 287 W C 0.780 177.373 176.519 0.124 0.000 1.228 287 W CA 1.986 59.377 57.345 0.077 0.000 1.241 287 W CB -0.263 29.228 29.460 0.051 0.000 1.142 287 W HN 0.560 nan 8.180 nan 0.000 0.520 288 N N -1.347 117.495 118.700 0.237 0.000 2.333 288 N HA -0.117 4.771 4.740 0.246 0.000 0.178 288 N C 1.614 177.173 175.510 0.082 0.000 1.018 288 N CA 1.708 54.856 53.050 0.164 0.000 0.882 288 N CB -0.272 38.311 38.487 0.161 0.000 0.984 288 N HN -0.072 nan 8.380 nan 0.000 0.434 289 T N 0.056 114.635 114.554 0.040 0.000 2.777 289 T HA -0.119 4.379 4.350 0.246 0.000 0.266 289 T C 1.432 176.194 174.700 0.104 0.000 1.040 289 T CA 1.046 63.143 62.100 -0.005 0.000 1.141 289 T CB -0.374 68.365 68.868 -0.215 0.000 0.868 289 T HN 0.250 nan 8.240 nan 0.000 0.444 290 Y N 1.397 121.722 120.300 0.041 0.000 2.293 290 Y HA 0.033 4.730 4.550 0.246 0.000 0.291 290 Y C 2.490 178.399 175.900 0.016 0.000 1.137 290 Y CA 0.850 58.985 58.100 0.058 0.000 1.202 290 Y CB -0.082 38.266 38.460 -0.187 0.000 0.990 290 Y HN 0.084 nan 8.280 nan 0.000 0.537 291 K N -0.199 120.210 120.400 0.015 0.000 2.103 291 K HA -0.071 4.397 4.320 0.246 0.000 0.204 291 K C 2.035 178.640 176.600 0.009 0.000 1.052 291 K CA 1.099 57.352 56.287 -0.057 0.000 0.945 291 K CB -0.145 32.339 32.500 -0.028 0.000 0.722 291 K HN 0.215 nan 8.250 nan 0.000 0.443 292 A N 0.809 123.657 122.820 0.047 0.000 2.132 292 A HA 0.006 4.474 4.320 0.246 0.000 0.213 292 A C -0.140 177.442 177.584 -0.002 0.000 1.154 292 A CA 0.506 52.553 52.037 0.018 0.000 0.753 292 A CB 0.028 19.047 19.000 0.033 0.000 0.826 292 A HN 0.545 nan 8.150 nan 0.000 0.469 293 E N -1.647 118.596 120.200 0.072 0.000 7.576 293 E HA -0.101 4.397 4.350 0.246 0.000 0.451 293 E C -1.402 175.235 176.600 0.062 0.000 0.533 293 E CA 0.537 56.945 56.400 0.015 0.000 1.249 293 E CB -1.272 28.354 29.700 -0.125 0.000 0.953 293 E HN 0.868 nan 8.360 nan 0.000 0.262 294 F N 1.615 121.536 119.950 -0.049 0.000 2.608 294 F HA 0.841 5.519 4.527 0.252 0.000 0.309 294 F C 0.221 175.959 175.800 -0.105 0.000 1.103 294 F CA 0.372 58.298 58.000 -0.124 0.000 0.954 294 F CB 1.733 40.590 39.000 -0.237 0.000 1.267 294 F HN 0.949 nan 8.300 nan 0.000 0.444 295 G N 2.076 110.905 108.800 0.047 0.000 2.373 295 G HA2 0.054 4.161 3.960 0.246 0.000 0.634 295 G HA3 0.054 4.161 3.960 0.246 0.000 0.634 295 G C -2.255 172.621 174.900 -0.040 0.000 1.267 295 G CA -1.187 43.929 45.100 0.027 0.000 1.008 295 G HN 0.919 nan 8.290 nan 0.000 0.497 296 N N 0.112 118.787 118.700 -0.042 0.000 2.424 296 N HA 0.427 5.315 4.740 0.246 0.000 0.271 296 N C 1.185 176.536 175.510 -0.265 0.000 0.985 296 N CA -0.639 52.281 53.050 -0.217 0.000 0.921 296 N CB 1.946 40.203 38.487 -0.384 0.000 1.149 296 N HN 0.359 nan 8.380 nan 0.000 0.492 297 I N 1.746 122.057 120.570 -0.432 0.000 2.179 297 I HA -0.162 4.156 4.170 0.246 0.000 0.242 297 I C 1.102 177.109 176.117 -0.183 0.000 1.088 297 I CA 1.359 62.353 61.300 -0.510 0.000 1.357 297 I CB -0.008 37.710 38.000 -0.470 0.000 1.051 297 I HN 0.661 nan 8.210 nan 0.000 0.409 298 A N -2.231 120.413 122.820 -0.293 0.000 2.568 298 A HA 0.694 5.162 4.320 0.246 0.000 0.291 298 A C -1.580 175.735 177.584 -0.449 0.000 1.159 298 A CA -0.477 51.408 52.037 -0.254 0.000 0.679 298 A CB 0.646 19.694 19.000 0.078 0.000 1.285 298 A HN -0.075 nan 8.150 nan 0.000 0.428 299 F N -0.277 119.695 119.950 0.035 0.000 2.563 299 F HA 0.604 5.284 4.527 0.255 0.000 0.316 299 F C 1.008 176.822 175.800 0.023 0.000 1.076 299 F CA -0.431 57.582 58.000 0.022 0.000 0.921 299 F CB 2.089 41.098 39.000 0.015 0.000 1.209 299 F HN 0.804 nan 8.300 nan 0.000 0.462 300 G N 1.481 110.431 108.800 0.249 0.000 2.343 300 G HA2 0.099 4.207 3.960 0.246 0.000 0.254 300 G HA3 0.099 4.207 3.960 0.246 0.000 0.254 300 G C 0.619 175.584 174.900 0.107 0.000 1.277 300 G CA -0.473 44.705 45.100 0.130 0.000 0.909 300 G HN 0.746 nan 8.290 nan 0.000 0.502 301 N N 1.798 120.546 118.700 0.080 0.000 2.461 301 N HA 0.114 5.002 4.740 0.246 0.000 0.188 301 N C 1.479 177.013 175.510 0.040 0.000 1.134 301 N CA 0.869 53.956 53.050 0.062 0.000 0.878 301 N CB 0.338 38.860 38.487 0.058 0.000 0.972 301 N HN 1.007 nan 8.380 nan 0.000 0.456 302 G N 0.818 109.639 108.800 0.036 0.000 2.345 302 G HA2 -0.255 3.853 3.960 0.246 0.000 0.218 302 G HA3 -0.255 3.853 3.960 0.246 0.000 0.218 302 G C 0.743 175.654 174.900 0.019 0.000 1.058 302 G CA 0.090 45.205 45.100 0.024 0.000 0.632 302 G HN 0.331 nan 8.290 nan 0.000 0.508 303 K N 1.003 121.414 120.400 0.018 0.000 2.504 303 K HA 0.392 4.859 4.320 0.246 0.000 0.199 303 K C 1.406 178.010 176.600 0.007 0.000 1.028 303 K CA 0.811 57.104 56.287 0.010 0.000 1.164 303 K CB 0.153 32.657 32.500 0.008 0.000 0.877 303 K HN 1.016 nan 8.250 nan 0.000 0.508 304 S N 0.604 116.312 115.700 0.013 0.000 3.261 304 S HA -0.169 4.449 4.470 0.246 0.000 0.287 304 S C 0.168 174.765 174.600 -0.004 0.000 1.281 304 S CA 0.565 58.771 58.200 0.009 0.000 1.053 304 S CB -1.838 61.364 63.200 0.004 0.000 1.251 304 S HN 0.486 nan 8.310 nan 0.000 0.659 305 I N -0.669 119.899 120.570 -0.004 0.000 2.339 305 I HA 0.520 4.837 4.170 0.246 0.000 0.290 305 I C 0.526 176.641 176.117 -0.004 0.000 0.994 305 I CA -1.016 60.268 61.300 -0.027 0.000 1.191 305 I CB 1.348 39.329 38.000 -0.032 0.000 1.343 305 I HN 0.119 nan 8.210 nan 0.000 0.458 306 c N 6.140 124.724 118.600 -0.026 0.000 2.262 306 c HA 0.175 4.892 4.570 0.246 0.000 0.413 306 c C 1.396 175.537 174.090 0.085 0.000 1.019 306 c CA -0.413 55.931 56.329 0.025 0.000 1.320 306 c CB -2.035 40.468 42.510 -0.012 0.000 1.657 306 c HN 0.889 nan 8.230 nan 0.000 0.510 307 N N 0.767 119.549 118.700 0.137 0.000 2.205 307 N HA 0.152 5.040 4.740 0.246 0.000 0.201 307 N C -0.156 175.559 175.510 0.341 0.000 1.128 307 N CA 0.024 53.224 53.050 0.250 0.000 0.867 307 N CB -0.060 38.509 38.487 0.136 0.000 0.996 307 N HN 0.547 nan 8.380 nan 0.000 0.503 308 I N 2.803 123.511 120.570 0.230 0.000 2.291 308 I HA 0.242 4.560 4.170 0.246 0.000 0.292 308 I C -2.131 174.005 176.117 0.032 0.000 1.064 308 I CA -2.254 59.138 61.300 0.154 0.000 1.269 308 I CB 0.998 39.124 38.000 0.210 0.000 1.418 308 I HN -0.113 nan 8.210 nan 0.000 0.485 309 P HA 0.102 nan 4.420 nan 0.000 0.271 309 P C -0.059 177.121 177.300 -0.199 0.000 1.216 309 P CA 0.064 62.782 63.100 -0.636 0.000 0.771 309 P CB 1.224 32.237 31.700 -1.145 0.000 0.864 310 G N 2.284 110.968 108.800 -0.193 0.000 2.601 310 G HA2 0.361 4.468 3.960 0.246 0.000 0.317 310 G HA3 0.361 4.468 3.960 0.246 0.000 0.317 310 G C -0.669 174.252 174.900 0.035 0.000 1.246 310 G CA -0.671 44.374 45.100 -0.092 0.000 1.012 310 G HN 0.446 nan 8.290 nan 0.000 0.494 311 E N -0.524 119.747 120.200 0.119 0.000 2.343 311 E HA 0.480 4.978 4.350 0.246 0.000 0.269 311 E C -1.035 175.719 176.600 0.256 0.000 1.047 311 E CA -0.022 56.478 56.400 0.167 0.000 0.874 311 E CB 1.474 31.340 29.700 0.278 0.000 1.033 311 E HN 0.599 nan 8.360 nan 0.000 0.409 312 Y N -1.215 119.148 120.300 0.106 0.000 2.891 312 Y HA 0.407 5.107 4.550 0.250 0.000 0.361 312 Y C -2.156 173.621 175.900 -0.206 0.000 1.255 312 Y CA -1.422 56.549 58.100 -0.215 0.000 1.103 312 Y CB 1.114 39.444 38.460 -0.216 0.000 1.454 312 Y HN 0.619 nan 8.280 nan 0.000 0.449 313 W N 4.392 125.395 121.300 -0.495 0.000 2.740 313 W HA 0.523 5.336 4.660 0.254 0.000 0.316 313 W C -2.026 174.348 176.519 -0.242 0.000 1.020 313 W CA -1.058 56.042 57.345 -0.408 0.000 1.278 313 W CB 1.560 30.618 29.460 -0.670 0.000 1.224 313 W HN 0.900 nan 8.180 nan 0.000 0.393 314 L N 4.759 125.856 121.223 -0.211 0.000 2.529 314 L HA 0.335 4.823 4.340 0.246 0.000 0.287 314 L C 1.327 177.916 176.870 -0.468 0.000 1.241 314 L CA 1.353 56.028 54.840 -0.275 0.000 0.857 314 L CB 0.497 42.428 42.059 -0.214 0.000 1.113 314 L HN 0.543 nan 8.230 nan 0.000 0.504 315 G N 2.651 111.287 108.800 -0.273 0.000 2.414 315 G HA2 0.104 4.212 3.960 0.246 0.000 0.236 315 G HA3 0.104 4.212 3.960 0.246 0.000 0.236 315 G C 0.783 175.530 174.900 -0.255 0.000 1.293 315 G CA 0.200 45.209 45.100 -0.152 0.000 0.869 315 G HN 0.859 nan 8.290 nan 0.000 0.556 316 T N 1.701 116.176 114.554 -0.133 0.000 2.759 316 T HA -0.175 4.322 4.350 0.246 0.000 0.269 316 T C 2.396 176.766 174.700 -0.550 0.000 1.042 316 T CA 1.708 63.560 62.100 -0.412 0.000 1.140 316 T CB -0.108 68.272 68.868 -0.815 0.000 0.864 316 T HN 0.566 nan 8.240 nan 0.000 0.455 317 K N 1.133 121.295 120.400 -0.396 0.000 2.032 317 K HA -0.116 4.352 4.320 0.246 0.000 0.209 317 K C 2.286 178.879 176.600 -0.011 0.000 1.048 317 K CA 1.835 58.066 56.287 -0.093 0.000 0.927 317 K CB -0.802 31.733 32.500 0.057 0.000 0.712 317 K HN 0.290 nan 8.250 nan 0.000 0.441 318 T N 0.344 114.824 114.554 -0.124 0.000 2.635 318 T HA -0.168 4.329 4.350 0.246 0.000 0.267 318 T C 1.902 176.556 174.700 -0.077 0.000 1.040 318 T CA 1.756 63.764 62.100 -0.153 0.000 1.156 318 T CB -0.614 68.049 68.868 -0.341 0.000 0.863 318 T HN 0.011 nan 8.240 nan 0.000 0.430 319 V N 1.810 121.652 119.914 -0.120 0.000 2.252 319 V HA -0.291 3.977 4.120 0.246 0.000 0.249 319 V C 2.446 178.575 176.094 0.058 0.000 1.056 319 V CA 2.204 64.481 62.300 -0.037 0.000 1.022 319 V CB -0.925 30.858 31.823 -0.067 0.000 0.641 319 V HN 0.674 nan 8.190 nan 0.000 0.445 320 H N -0.009 119.041 119.070 -0.032 0.000 2.289 320 H HA -0.245 4.458 4.556 0.246 0.000 0.294 320 H C 2.389 177.774 175.328 0.094 0.000 1.095 320 H CA 2.337 58.421 56.048 0.061 0.000 1.256 320 H CB -0.064 29.779 29.762 0.134 0.000 1.359 320 H HN 0.400 nan 8.280 nan 0.000 0.487 321 Q N 0.779 120.513 119.800 -0.109 0.000 2.096 321 Q HA -0.145 4.342 4.340 0.246 0.000 0.204 321 Q C 2.851 178.804 176.000 -0.078 0.000 0.982 321 Q CA 1.117 56.847 55.803 -0.122 0.000 0.850 321 Q CB -0.612 28.159 28.738 0.054 0.000 0.901 321 Q HN 0.537 nan 8.270 nan 0.000 0.422 322 L N 0.814 122.037 121.223 -0.001 0.000 2.042 322 L HA -0.210 4.278 4.340 0.246 0.000 0.210 322 L C 2.563 179.465 176.870 0.054 0.000 1.076 322 L CA 1.952 56.825 54.840 0.055 0.000 0.749 322 L CB -0.413 41.694 42.059 0.081 0.000 0.893 322 L HN 0.391 nan 8.230 nan 0.000 0.432 323 T N -3.258 111.322 114.554 0.043 0.000 2.985 323 T HA -0.211 4.287 4.350 0.246 0.000 0.266 323 T C 1.868 176.561 174.700 -0.012 0.000 1.076 323 T CA 1.096 63.241 62.100 0.075 0.000 1.135 323 T CB -0.152 68.789 68.868 0.122 0.000 0.890 323 T HN 0.280 nan 8.240 nan 0.000 0.480 324 K N 0.405 120.725 120.400 -0.134 0.000 2.228 324 K HA -0.023 4.445 4.320 0.246 0.000 0.202 324 K C 2.505 179.027 176.600 -0.129 0.000 1.051 324 K CA 0.898 57.098 56.287 -0.145 0.000 0.960 324 K CB -0.127 32.210 32.500 -0.272 0.000 0.743 324 K HN 0.545 nan 8.250 nan 0.000 0.458 325 Q N -0.535 119.160 119.800 -0.175 0.000 2.083 325 Q HA -0.084 4.404 4.340 0.246 0.000 0.198 325 Q C -0.385 175.222 176.000 -0.656 0.000 0.969 325 Q CA 0.989 56.562 55.803 -0.384 0.000 0.838 325 Q CB 0.371 28.892 28.738 -0.362 0.000 0.900 325 Q HN 0.301 nan 8.270 nan 0.000 0.436 326 H N -0.653 118.440 119.070 0.039 0.000 3.026 326 H HA 0.183 4.885 4.556 0.243 0.000 0.352 326 H C -1.147 174.216 175.328 0.059 0.000 1.090 326 H CA -0.585 55.485 56.048 0.037 0.000 1.268 326 H CB 1.423 31.202 29.762 0.027 0.000 1.816 326 H HN -0.005 nan 8.280 nan 0.000 0.518 327 T N 4.181 118.838 114.554 0.172 0.000 2.902 327 T HA 0.085 4.583 4.350 0.246 0.000 0.301 327 T C 0.760 175.562 174.700 0.170 0.000 1.012 327 T CA -0.170 62.019 62.100 0.148 0.000 1.151 327 T CB 0.552 69.487 68.868 0.111 0.000 0.946 327 T HN 0.306 nan 8.240 nan 0.000 0.542 328 Q N 1.817 121.752 119.800 0.224 0.000 2.293 328 Q HA 0.453 4.941 4.340 0.246 0.000 0.216 328 Q C -0.093 176.062 176.000 0.259 0.000 1.003 328 Q CA -0.767 55.179 55.803 0.238 0.000 0.995 328 Q CB 1.103 30.018 28.738 0.295 0.000 1.172 328 Q HN 0.798 nan 8.270 nan 0.000 0.518 329 Q N -1.160 118.789 119.800 0.248 0.000 2.285 329 Q HA 0.679 5.166 4.340 0.246 0.000 0.269 329 Q C -1.194 174.999 176.000 0.322 0.000 1.030 329 Q CA -0.634 55.345 55.803 0.294 0.000 0.788 329 Q CB 1.936 30.815 28.738 0.235 0.000 1.266 329 Q HN 0.296 nan 8.270 nan 0.000 0.438 330 V N 3.718 123.800 119.914 0.279 0.000 2.973 330 V HA 0.752 5.020 4.120 0.246 0.000 0.314 330 V C -1.306 174.873 176.094 0.142 0.000 1.066 330 V CA -0.739 61.601 62.300 0.067 0.000 1.021 330 V CB 1.836 33.543 31.823 -0.193 0.000 1.076 330 V HN 0.804 nan 8.190 nan 0.000 0.462 331 L N 4.276 125.393 121.223 -0.178 0.000 2.562 331 L HA 0.632 5.120 4.340 0.246 0.000 0.266 331 L C -1.824 174.846 176.870 -0.333 0.000 0.949 331 L CA -0.274 54.372 54.840 -0.323 0.000 0.879 331 L CB 1.575 42.972 42.059 -1.104 0.000 1.278 331 L HN 0.459 nan 8.230 nan 0.000 0.404 332 F N 2.697 122.527 119.950 -0.200 0.000 2.421 332 F HA 0.698 5.376 4.527 0.252 0.000 0.337 332 F C 0.165 175.781 175.800 -0.307 0.000 1.105 332 F CA -0.109 57.770 58.000 -0.203 0.000 1.049 332 F CB 1.564 40.457 39.000 -0.179 0.000 1.139 332 F HN 0.470 nan 8.300 nan 0.000 0.479 333 D N 3.853 124.174 120.400 -0.133 0.000 2.619 333 D HA 0.641 5.428 4.640 0.246 0.000 0.241 333 D C -0.589 175.631 176.300 -0.133 0.000 1.087 333 D CA -0.252 53.655 54.000 -0.155 0.000 0.851 333 D CB 2.111 42.819 40.800 -0.153 0.000 1.474 333 D HN 0.516 nan 8.370 nan 0.000 0.478 334 M N -1.161 118.346 119.600 -0.155 0.000 2.520 334 M HA 0.658 5.286 4.480 0.246 0.000 0.280 334 M C -1.574 174.724 176.300 -0.004 0.000 1.232 334 M CA -0.707 54.561 55.300 -0.053 0.000 0.892 334 M CB 2.355 34.954 32.600 -0.001 0.000 1.728 334 M HN 0.015 nan 8.290 nan 0.000 0.475 335 S N 1.309 117.069 115.700 0.101 0.000 2.571 335 S HA 0.522 5.140 4.470 0.246 0.000 0.284 335 S C -1.304 173.412 174.600 0.192 0.000 1.128 335 S CA -0.754 57.530 58.200 0.139 0.000 0.970 335 S CB 1.833 65.033 63.200 -0.000 0.000 1.039 335 S HN 0.861 nan 8.310 nan 0.000 0.485 336 D N 0.333 120.921 120.400 0.313 0.000 2.411 336 D HA 0.200 4.987 4.640 0.246 0.000 0.251 336 D C 0.186 176.590 176.300 0.174 0.000 1.201 336 D CA -0.597 53.592 54.000 0.315 0.000 0.996 336 D CB 0.341 41.200 40.800 0.098 0.000 1.101 336 D HN 0.551 nan 8.370 nan 0.000 0.504 337 W N -0.835 120.596 121.300 0.219 0.000 3.077 337 W HA 0.148 4.957 4.660 0.249 0.000 0.245 337 W C 1.541 178.112 176.519 0.087 0.000 1.316 337 W CA 0.086 57.482 57.345 0.086 0.000 1.537 337 W CB -0.243 29.223 29.460 0.011 0.000 1.131 337 W HN 0.454 nan 8.180 nan 0.000 0.695 338 E N -0.993 119.365 120.200 0.263 0.000 2.075 338 E HA 0.139 4.637 4.350 0.246 0.000 0.190 338 E C 2.188 178.853 176.600 0.108 0.000 0.969 338 E CA 1.722 58.219 56.400 0.162 0.000 0.815 338 E CB -0.340 29.425 29.700 0.108 0.000 0.776 338 E HN 0.091 nan 8.360 nan 0.000 0.457 339 G N -1.034 107.824 108.800 0.096 0.000 3.246 339 G HA2 -0.117 3.991 3.960 0.246 0.000 0.218 339 G HA3 -0.117 3.991 3.960 0.246 0.000 0.218 339 G C 0.484 175.434 174.900 0.082 0.000 0.978 339 G CA 0.058 45.199 45.100 0.068 0.000 0.825 339 G HN 0.170 nan 8.290 nan 0.000 0.546 340 S N 0.270 116.048 115.700 0.129 0.000 2.634 340 S HA 0.743 5.360 4.470 0.246 0.000 0.261 340 S C 0.250 174.983 174.600 0.222 0.000 1.271 340 S CA 0.508 58.814 58.200 0.177 0.000 0.985 340 S CB 1.422 64.774 63.200 0.253 0.000 0.968 340 S HN 1.718 nan 8.310 nan 0.000 0.568 341 S N -0.724 115.058 115.700 0.137 0.000 2.586 341 S HA 0.481 5.099 4.470 0.246 0.000 0.296 341 S C -0.720 173.680 174.600 -0.332 0.000 1.120 341 S CA -0.939 57.227 58.200 -0.057 0.000 0.927 341 S CB -0.083 63.101 63.200 -0.026 0.000 1.114 341 S HN 0.847 nan 8.310 nan 0.000 0.453 342 V N 0.165 119.579 119.914 -0.834 0.000 3.302 342 V HA 1.032 5.300 4.120 0.246 0.000 0.304 342 V C -0.631 175.155 176.094 -0.512 0.000 1.209 342 V CA -1.008 60.798 62.300 -0.824 0.000 1.032 342 V CB 0.814 31.771 31.823 -1.444 0.000 1.219 342 V HN 1.690 nan 8.190 nan 0.000 0.469 343 Y N -1.871 118.144 120.300 -0.476 0.000 2.624 343 Y HA 0.940 5.639 4.550 0.248 0.000 0.334 343 Y C -0.830 174.856 175.900 -0.355 0.000 1.155 343 Y CA -1.021 56.841 58.100 -0.396 0.000 1.046 343 Y CB 1.112 39.398 38.460 -0.289 0.000 1.316 343 Y HN 1.225 nan 8.280 nan 0.000 0.457 344 A N 2.877 125.637 122.820 -0.101 0.000 2.488 344 A HA 0.739 5.207 4.320 0.246 0.000 0.298 344 A C -1.630 176.008 177.584 0.089 0.000 1.044 344 A CA -0.776 51.244 52.037 -0.028 0.000 0.693 344 A CB 1.755 20.773 19.000 0.030 0.000 1.272 344 A HN 0.958 nan 8.150 nan 0.000 0.402 345 Q N 0.776 120.527 119.800 -0.082 0.000 2.421 345 Q HA 0.772 5.260 4.340 0.246 0.000 0.280 345 Q C -1.978 173.890 176.000 -0.220 0.000 1.085 345 Q CA -0.804 54.985 55.803 -0.023 0.000 0.807 345 Q CB 1.974 30.681 28.738 -0.051 0.000 1.405 345 Q HN 0.618 nan 8.270 nan 0.000 0.419 346 Y N -0.283 120.172 120.300 0.258 0.000 2.373 346 Y HA 0.516 5.212 4.550 0.244 0.000 0.336 346 Y C 0.713 176.749 175.900 0.227 0.000 0.979 346 Y CA -0.555 57.705 58.100 0.267 0.000 1.080 346 Y CB 2.233 40.904 38.460 0.352 0.000 1.190 346 Y HN 0.943 nan 8.280 nan 0.000 0.446 347 A N 1.793 124.789 122.820 0.294 0.000 1.940 347 A HA -0.082 4.386 4.320 0.246 0.000 0.219 347 A C 1.080 178.810 177.584 0.243 0.000 1.176 347 A CA 1.755 53.922 52.037 0.216 0.000 0.631 347 A CB -0.195 18.895 19.000 0.149 0.000 0.814 347 A HN 0.451 nan 8.150 nan 0.000 0.446 348 S N -2.177 113.698 115.700 0.292 0.000 2.513 348 S HA 0.664 5.282 4.470 0.246 0.000 0.299 348 S C -1.353 173.459 174.600 0.353 0.000 1.087 348 S CA -0.527 57.833 58.200 0.267 0.000 1.012 348 S CB 0.932 64.241 63.200 0.180 0.000 1.044 348 S HN 0.453 nan 8.310 nan 0.000 0.485 349 F N 4.798 124.832 119.950 0.141 0.000 2.596 349 F HA 0.738 5.415 4.527 0.249 0.000 0.311 349 F C -0.995 174.860 175.800 0.092 0.000 1.116 349 F CA -0.481 57.582 58.000 0.105 0.000 0.957 349 F CB 1.332 40.404 39.000 0.120 0.000 1.250 349 F HN 0.783 nan 8.300 nan 0.000 0.444 350 R N 4.888 125.097 120.500 -0.484 0.000 2.907 350 R HA 0.516 5.004 4.340 0.246 0.000 0.246 350 R C -3.705 172.430 176.300 -0.276 0.000 1.082 350 R CA -1.503 54.461 56.100 -0.226 0.000 1.003 350 R CB 1.991 32.299 30.300 0.012 0.000 1.261 350 R HN 0.333 nan 8.270 nan 0.000 0.474 351 P HA 0.344 nan 4.420 nan 0.000 0.311 351 P C -1.080 176.425 177.300 0.342 0.000 1.419 351 P CA -0.647 62.479 63.100 0.044 0.000 1.121 351 P CB 2.390 34.126 31.700 0.060 0.000 1.471 352 E N 1.283 121.669 120.200 0.311 0.000 2.397 352 E HA 0.110 4.607 4.350 0.246 0.000 0.254 352 E C 0.763 177.476 176.600 0.188 0.000 1.231 352 E CA -0.486 56.101 56.400 0.312 0.000 0.954 352 E CB 0.372 30.208 29.700 0.227 0.000 1.024 352 E HN 0.519 nan 8.360 nan 0.000 0.481 353 N N 0.690 119.347 118.700 -0.071 0.000 2.326 353 N HA -0.133 4.754 4.740 0.246 0.000 0.239 353 N C 0.718 175.853 175.510 -0.624 0.000 1.301 353 N CA 0.073 52.786 53.050 -0.562 0.000 0.909 353 N CB 0.512 38.843 38.487 -0.260 0.000 1.156 353 N HN 0.680 nan 8.380 nan 0.000 0.462 354 E N 0.171 119.770 120.200 -1.002 0.000 2.114 354 E HA -0.285 4.213 4.350 0.246 0.000 0.199 354 E C 1.758 178.125 176.600 -0.388 0.000 1.008 354 E CA 1.860 57.586 56.400 -1.123 0.000 0.810 354 E CB -0.421 28.972 29.700 -0.512 0.000 0.739 354 E HN 0.692 nan 8.360 nan 0.000 0.456 355 A N 0.949 123.629 122.820 -0.233 0.000 1.915 355 A HA -0.267 4.201 4.320 0.246 0.000 0.220 355 A C 2.039 179.571 177.584 -0.087 0.000 1.198 355 A CA 1.988 53.955 52.037 -0.116 0.000 0.647 355 A CB -0.578 18.382 19.000 -0.066 0.000 0.825 355 A HN 0.360 nan 8.150 nan 0.000 0.456 356 Q N -1.439 118.315 119.800 -0.077 0.000 2.415 356 Q HA 0.209 4.697 4.340 0.246 0.000 0.206 356 Q C 1.112 177.136 176.000 0.039 0.000 0.946 356 Q CA 0.740 56.543 55.803 -0.001 0.000 0.951 356 Q CB -0.173 28.596 28.738 0.051 0.000 1.026 356 Q HN 1.133 nan 8.270 nan 0.000 0.510 357 G N 1.045 109.859 108.800 0.024 0.000 2.160 357 G HA2 -0.336 3.771 3.960 0.246 0.000 0.244 357 G HA3 -0.336 3.771 3.960 0.246 0.000 0.244 357 G C -0.302 174.846 174.900 0.414 0.000 1.022 357 G CA -0.001 45.263 45.100 0.273 0.000 0.741 357 G HN 0.330 nan 8.290 nan 0.000 0.508 358 Y N -1.894 118.551 120.300 0.241 0.000 3.078 358 Y HA -0.243 4.457 4.550 0.249 0.000 0.202 358 Y C 1.306 177.356 175.900 0.250 0.000 1.322 358 Y CA 1.018 59.232 58.100 0.189 0.000 1.118 358 Y CB -1.631 36.904 38.460 0.125 0.000 1.343 358 Y HN 0.891 nan 8.280 nan 0.000 0.499 359 R N 0.979 121.610 120.500 0.218 0.000 2.583 359 R HA 0.242 4.730 4.340 0.246 0.000 0.274 359 R C -0.081 176.014 176.300 -0.341 0.000 0.998 359 R CA -0.444 55.625 56.100 -0.052 0.000 1.081 359 R CB 0.302 30.503 30.300 -0.165 0.000 0.940 359 R HN 0.342 nan 8.270 nan 0.000 0.413 360 L N 6.347 127.170 121.223 -0.668 0.000 2.290 360 L HA 0.338 4.825 4.340 0.246 0.000 0.284 360 L C -1.501 174.822 176.870 -0.912 0.000 1.078 360 L CA 0.210 54.468 54.840 -0.970 0.000 0.815 360 L CB 0.579 41.807 42.059 -1.386 0.000 1.162 360 L HN 0.610 nan 8.230 nan 0.000 0.435 361 W N 5.983 127.020 121.300 -0.438 0.000 2.687 361 W HA 0.617 5.424 4.660 0.245 0.000 0.328 361 W C -1.022 175.330 176.519 -0.279 0.000 1.012 361 W CA -1.024 56.159 57.345 -0.271 0.000 1.262 361 W CB 2.005 31.364 29.460 -0.168 0.000 1.331 361 W HN 0.505 nan 8.180 nan 0.000 0.433 362 V N -0.433 119.528 119.914 0.078 0.000 2.823 362 V HA 0.697 4.965 4.120 0.246 0.000 0.312 362 V C -0.618 175.576 176.094 0.166 0.000 1.072 362 V CA -1.221 61.118 62.300 0.064 0.000 0.937 362 V CB 2.120 33.853 31.823 -0.150 0.000 1.013 362 V HN 0.536 nan 8.190 nan 0.000 0.430 363 E N 0.982 121.333 120.200 0.251 0.000 2.317 363 E HA 0.449 4.947 4.350 0.246 0.000 0.270 363 E C -1.683 175.128 176.600 0.351 0.000 0.885 363 E CA -0.832 55.724 56.400 0.260 0.000 0.760 363 E CB 1.686 31.488 29.700 0.169 0.000 1.227 363 E HN 0.924 nan 8.360 nan 0.000 0.434 364 D N 1.853 122.434 120.400 0.302 0.000 4.288 364 D HA -0.241 4.547 4.640 0.246 0.000 0.234 364 D C -1.043 175.410 176.300 0.255 0.000 1.054 364 D CA 0.896 55.045 54.000 0.249 0.000 1.227 364 D CB -0.566 40.328 40.800 0.157 0.000 0.788 364 D HN 0.368 nan 8.370 nan 0.000 0.393 365 Y N 1.636 121.987 120.300 0.085 0.000 2.295 365 Y HA 0.459 5.157 4.550 0.246 0.000 0.331 365 Y C 0.498 176.313 175.900 -0.140 0.000 1.311 365 Y CA 0.162 58.131 58.100 -0.219 0.000 1.430 365 Y CB 1.112 39.491 38.460 -0.136 0.000 1.339 365 Y HN 0.450 nan 8.280 nan 0.000 0.552 366 S N 1.535 116.342 115.700 -1.488 0.000 2.622 366 S HA 0.681 5.298 4.470 0.246 0.000 0.275 366 S C -0.687 173.178 174.600 -1.224 0.000 1.112 366 S CA -0.155 57.431 58.200 -1.024 0.000 0.837 366 S CB 0.762 63.733 63.200 -0.382 0.000 1.082 366 S HN 2.159 nan 8.310 nan 0.000 0.456 367 G N 1.950 110.327 108.800 -0.705 0.000 2.371 367 G HA2 0.166 4.273 3.960 0.246 0.000 0.663 367 G HA3 0.166 4.273 3.960 0.246 0.000 0.663 367 G C -0.447 174.121 174.900 -0.553 0.000 1.311 367 G CA 0.125 44.811 45.100 -0.690 0.000 0.985 367 G HN 1.814 nan 8.290 nan 0.000 0.566 368 N N -0.724 117.512 118.700 -0.773 0.000 2.203 368 N HA 0.484 5.372 4.740 0.246 0.000 0.207 368 N C 1.568 176.870 175.510 -0.347 0.000 1.130 368 N CA 1.376 54.170 53.050 -0.427 0.000 0.861 368 N CB 0.742 38.961 38.487 -0.447 0.000 1.005 368 N HN 1.109 nan 8.380 nan 0.000 0.507 369 A N 0.170 122.803 122.820 -0.312 0.000 1.943 369 A HA 0.604 5.072 4.320 0.246 0.000 0.213 369 A C 1.065 178.745 177.584 0.161 0.000 1.181 369 A CA 0.685 52.565 52.037 -0.262 0.000 0.653 369 A CB -0.470 18.213 19.000 -0.528 0.000 0.833 369 A HN 0.657 nan 8.150 nan 0.000 0.451 370 G N -0.540 108.386 108.800 0.210 0.000 3.239 370 G HA2 0.024 4.132 3.960 0.246 0.000 0.666 370 G HA3 0.024 4.132 3.960 0.246 0.000 0.666 370 G C -0.708 174.027 174.900 -0.275 0.000 1.313 370 G CA -0.217 44.918 45.100 0.059 0.000 1.001 370 G HN 0.444 nan 8.290 nan 0.000 0.573 371 N N 1.128 119.310 118.700 -0.863 0.000 2.814 371 N HA 0.390 5.278 4.740 0.246 0.000 0.304 371 N C 1.659 177.042 175.510 -0.212 0.000 1.211 371 N CA 1.000 53.527 53.050 -0.872 0.000 1.158 371 N CB 0.284 38.329 38.487 -0.737 0.000 1.458 371 N HN 1.015 nan 8.380 nan 0.000 0.519 372 A N 2.272 125.039 122.820 -0.087 0.000 2.119 372 A HA -0.002 4.466 4.320 0.246 0.000 0.217 372 A C 1.884 179.444 177.584 -0.040 0.000 1.153 372 A CA 0.654 52.587 52.037 -0.173 0.000 0.692 372 A CB -0.179 18.452 19.000 -0.614 0.000 0.799 372 A HN 0.610 nan 8.150 nan 0.000 0.458 373 L N -1.558 119.706 121.223 0.069 0.000 2.162 373 L HA 0.046 4.533 4.340 0.246 0.000 0.205 373 L C 2.037 178.913 176.870 0.009 0.000 1.086 373 L CA 0.762 55.626 54.840 0.040 0.000 0.778 373 L CB -0.296 41.626 42.059 -0.229 0.000 0.928 373 L HN 0.329 nan 8.230 nan 0.000 0.446 374 L N -1.443 119.822 121.223 0.069 0.000 2.515 374 L HA 0.089 4.577 4.340 0.246 0.000 0.223 374 L C 1.867 178.754 176.870 0.029 0.000 1.079 374 L CA 0.338 55.222 54.840 0.072 0.000 0.857 374 L CB 0.230 42.390 42.059 0.169 0.000 1.050 374 L HN 0.114 nan 8.230 nan 0.000 0.476 375 E N -0.406 119.790 120.200 -0.006 0.000 2.434 375 E HA 0.259 4.757 4.350 0.246 0.000 0.207 375 E C 0.949 177.510 176.600 -0.066 0.000 0.929 375 E CA 0.396 56.777 56.400 -0.031 0.000 1.001 375 E CB 0.775 30.450 29.700 -0.041 0.000 1.016 375 E HN 0.307 nan 8.360 nan 0.000 0.502 376 G N 1.658 110.401 108.800 -0.095 0.000 2.693 376 G HA2 -0.270 3.838 3.960 0.246 0.000 0.226 376 G HA3 -0.270 3.838 3.960 0.246 0.000 0.226 376 G C -0.001 174.829 174.900 -0.117 0.000 1.354 376 G CA -0.502 44.514 45.100 -0.139 0.000 0.873 376 G HN 0.398 nan 8.290 nan 0.000 0.562 377 A N 0.342 123.090 122.820 -0.119 0.000 2.770 377 A HA 0.545 5.012 4.320 0.246 0.000 0.292 377 A C 1.813 179.359 177.584 -0.063 0.000 1.604 377 A CA 1.489 53.470 52.037 -0.092 0.000 1.271 377 A CB -0.847 18.091 19.000 -0.103 0.000 1.075 377 A HN 2.261 nan 8.150 nan 0.000 0.573 378 T N -0.242 114.285 114.554 -0.045 0.000 3.139 378 T HA -0.158 4.340 4.350 0.246 0.000 0.267 378 T C 0.986 175.678 174.700 -0.015 0.000 1.164 378 T CA 1.296 63.380 62.100 -0.026 0.000 1.075 378 T CB -0.480 68.379 68.868 -0.015 0.000 0.904 378 T HN 0.819 nan 8.240 nan 0.000 0.540 379 Q N 0.607 120.396 119.800 -0.018 0.000 2.201 379 Q HA 0.447 4.934 4.340 0.246 0.000 0.217 379 Q C 0.015 176.003 176.000 -0.021 0.000 0.860 379 Q CA -0.325 55.471 55.803 -0.012 0.000 0.984 379 Q CB -0.104 28.630 28.738 -0.007 0.000 1.095 379 Q HN 0.486 nan 8.270 nan 0.000 0.477 380 L N 0.264 121.470 121.223 -0.028 0.000 2.257 380 L HA 0.653 5.140 4.340 0.246 0.000 0.257 380 L C -0.305 176.549 176.870 -0.026 0.000 1.033 380 L CA -1.452 53.368 54.840 -0.033 0.000 0.835 380 L CB 1.922 43.950 42.059 -0.052 0.000 1.398 380 L HN 0.107 nan 8.230 nan 0.000 0.429 381 M N -0.263 119.323 119.600 -0.024 0.000 2.664 381 M HA 0.450 5.078 4.480 0.246 0.000 0.314 381 M C 0.820 177.109 176.300 -0.020 0.000 1.200 381 M CA -0.348 54.941 55.300 -0.018 0.000 0.916 381 M CB 0.970 33.563 32.600 -0.012 0.000 1.717 381 M HN 0.791 nan 8.290 nan 0.000 0.470 382 G N 1.893 110.684 108.800 -0.014 0.000 2.672 382 G HA2 -0.359 3.749 3.960 0.246 0.000 0.356 382 G HA3 -0.359 3.749 3.960 0.246 0.000 0.356 382 G C 0.543 175.431 174.900 -0.019 0.000 1.312 382 G CA 1.239 46.332 45.100 -0.013 0.000 0.980 382 G HN 0.732 nan 8.290 nan 0.000 0.540 383 D N 1.110 121.500 120.400 -0.018 0.000 2.133 383 D HA -0.106 4.682 4.640 0.246 0.000 0.195 383 D C 2.371 178.646 176.300 -0.041 0.000 0.997 383 D CA 1.484 55.470 54.000 -0.023 0.000 0.840 383 D CB -0.444 40.347 40.800 -0.015 0.000 0.947 383 D HN 0.406 nan 8.370 nan 0.000 0.452 384 N N 0.398 119.072 118.700 -0.043 0.000 2.192 384 N HA -0.186 4.701 4.740 0.246 0.000 0.188 384 N C 1.740 177.204 175.510 -0.076 0.000 1.013 384 N CA 0.727 53.740 53.050 -0.063 0.000 0.863 384 N CB -0.128 38.327 38.487 -0.052 0.000 0.990 384 N HN 0.302 nan 8.380 nan 0.000 0.430 385 R N 0.372 120.835 120.500 -0.062 0.000 2.055 385 R HA -0.030 4.458 4.340 0.246 0.000 0.221 385 R C 2.183 178.437 176.300 -0.078 0.000 1.154 385 R CA 1.553 57.611 56.100 -0.069 0.000 0.975 385 R CB -0.336 29.935 30.300 -0.048 0.000 0.869 385 R HN 0.335 nan 8.270 nan 0.000 0.437 386 T N 0.548 115.068 114.554 -0.057 0.000 2.699 386 T HA -0.260 4.237 4.350 0.246 0.000 0.268 386 T C 1.839 176.494 174.700 -0.074 0.000 1.036 386 T CA 1.814 63.882 62.100 -0.053 0.000 1.147 386 T CB -0.531 68.320 68.868 -0.028 0.000 0.862 386 T HN 0.488 nan 8.240 nan 0.000 0.446 387 M N 2.058 121.612 119.600 -0.077 0.000 2.740 387 M HA 0.179 4.806 4.480 0.246 0.000 0.230 387 M C 0.970 177.189 176.300 -0.136 0.000 1.100 387 M CA 1.041 56.288 55.300 -0.089 0.000 1.047 387 M CB -0.644 31.907 32.600 -0.082 0.000 1.652 387 M HN 0.308 nan 8.290 nan 0.000 0.528 388 T N -2.272 112.179 114.554 -0.171 0.000 3.200 388 T HA 0.450 4.948 4.350 0.246 0.000 0.284 388 T C 0.203 174.663 174.700 -0.401 0.000 1.009 388 T CA -0.500 61.449 62.100 -0.253 0.000 0.907 388 T CB -0.208 68.534 68.868 -0.211 0.000 1.120 388 T HN 0.391 nan 8.240 nan 0.000 0.534 389 I N 2.697 123.091 120.570 -0.294 0.000 2.352 389 I HA 0.256 4.574 4.170 0.246 0.000 0.290 389 I C 1.217 177.150 176.117 -0.307 0.000 1.036 389 I CA -0.769 60.372 61.300 -0.266 0.000 1.336 389 I CB 0.860 38.788 38.000 -0.119 0.000 1.407 389 I HN 0.274 nan 8.210 nan 0.000 0.497 390 H N 3.520 122.558 119.070 -0.053 0.000 2.551 390 H HA 0.065 4.769 4.556 0.247 0.000 0.266 390 H C 0.496 175.695 175.328 -0.216 0.000 0.964 390 H CA 0.072 56.064 56.048 -0.093 0.000 1.180 390 H CB -0.011 29.715 29.762 -0.061 0.000 1.408 390 H HN 0.508 nan 8.280 nan 0.000 0.563 391 N N 0.401 119.039 118.700 -0.103 0.000 2.475 391 N HA 0.127 5.015 4.740 0.246 0.000 0.267 391 N C 1.176 176.497 175.510 -0.316 0.000 1.169 391 N CA 1.248 54.192 53.050 -0.177 0.000 0.947 391 N CB 0.427 38.911 38.487 -0.004 0.000 1.061 391 N HN 0.442 nan 8.380 nan 0.000 0.466 392 G N 2.487 110.788 108.800 -0.831 0.000 2.176 392 G HA2 -0.235 3.872 3.960 0.246 0.000 0.253 392 G HA3 -0.235 3.872 3.960 0.246 0.000 0.253 392 G C 0.049 174.517 174.900 -0.720 0.000 0.979 392 G CA 0.119 44.381 45.100 -1.396 0.000 0.641 392 G HN 0.495 nan 8.290 nan 0.000 0.530 393 M N 0.690 120.036 119.600 -0.423 0.000 2.247 393 M HA 0.445 5.073 4.480 0.246 0.000 0.326 393 M C 0.894 177.184 176.300 -0.017 0.000 1.134 393 M CA -0.129 55.085 55.300 -0.143 0.000 1.136 393 M CB 0.594 33.195 32.600 0.001 0.000 1.454 393 M HN 0.348 nan 8.290 nan 0.000 0.467 394 Q N 0.006 119.878 119.800 0.120 0.000 2.185 394 Q HA 0.492 4.979 4.340 0.246 0.000 0.225 394 Q C -1.157 175.078 176.000 0.391 0.000 0.983 394 Q CA -0.536 55.431 55.803 0.273 0.000 0.950 394 Q CB 1.228 30.091 28.738 0.208 0.000 1.176 394 Q HN 0.512 nan 8.270 nan 0.000 0.510 395 F N 0.130 120.230 119.950 0.250 0.000 2.379 395 F HA 0.345 5.021 4.527 0.248 0.000 0.332 395 F C -0.413 175.524 175.800 0.227 0.000 1.096 395 F CA 0.076 58.046 58.000 -0.050 0.000 1.105 395 F CB 1.193 40.033 39.000 -0.267 0.000 1.189 395 F HN 0.344 nan 8.300 nan 0.000 0.515 396 S N 1.418 116.948 115.700 -0.284 0.000 2.599 396 S HA 0.750 5.368 4.470 0.246 0.000 0.287 396 S C -0.755 173.810 174.600 -0.058 0.000 1.105 396 S CA -0.757 57.510 58.200 0.113 0.000 0.899 396 S CB 2.022 65.373 63.200 0.252 0.000 1.100 396 S HN 0.767 nan 8.310 nan 0.000 0.482 397 T N -1.169 113.495 114.554 0.184 0.000 2.812 397 T HA 0.536 5.033 4.350 0.246 0.000 0.294 397 T C 0.649 175.356 174.700 0.011 0.000 1.159 397 T CA -0.915 61.197 62.100 0.019 0.000 1.008 397 T CB 0.317 69.216 68.868 0.051 0.000 1.289 397 T HN 0.453 nan 8.240 nan 0.000 0.514 398 F N 0.527 120.492 119.950 0.025 0.000 2.333 398 F HA 0.126 4.800 4.527 0.246 0.000 0.300 398 F C 1.032 176.869 175.800 0.062 0.000 1.083 398 F CA 0.761 58.666 58.000 -0.159 0.000 1.395 398 F CB -0.772 38.173 39.000 -0.091 0.000 1.056 398 F HN 0.578 nan 8.300 nan 0.000 0.529 399 D N 0.416 120.837 120.400 0.034 0.000 2.894 399 D HA 0.262 5.050 4.640 0.246 0.000 0.273 399 D C -0.358 176.025 176.300 0.138 0.000 1.328 399 D CA -0.346 53.767 54.000 0.188 0.000 0.845 399 D CB -0.102 40.753 40.800 0.093 0.000 1.072 399 D HN 0.390 nan 8.370 nan 0.000 0.484 400 R N 0.511 121.152 120.500 0.234 0.000 3.233 400 R HA 0.094 4.582 4.340 0.246 0.000 0.301 400 R C -2.146 174.231 176.300 0.128 0.000 1.018 400 R CA -0.321 55.822 56.100 0.072 0.000 0.989 400 R CB 0.025 30.312 30.300 -0.022 0.000 1.393 400 R HN -0.049 nan 8.270 nan 0.000 0.370 401 D N 1.458 121.773 120.400 -0.142 0.000 2.316 401 D HA 0.266 5.053 4.640 0.246 0.000 0.245 401 D C -0.143 176.107 176.300 -0.083 0.000 1.171 401 D CA 0.051 53.904 54.000 -0.245 0.000 0.856 401 D CB 0.925 41.284 40.800 -0.735 0.000 1.090 401 D HN 0.448 nan 8.370 nan 0.000 0.476 402 N N 2.629 121.357 118.700 0.047 0.000 2.143 402 N HA 0.040 4.928 4.740 0.246 0.000 0.229 402 N C -0.595 174.980 175.510 0.108 0.000 1.294 402 N CA -0.237 52.851 53.050 0.064 0.000 0.883 402 N CB 0.446 39.002 38.487 0.114 0.000 1.148 402 N HN 0.554 nan 8.380 nan 0.000 0.511 403 D N -0.058 120.431 120.400 0.147 0.000 2.273 403 D HA -0.002 4.786 4.640 0.246 0.000 0.247 403 D C 0.426 176.817 176.300 0.152 0.000 1.313 403 D CA 0.034 54.151 54.000 0.194 0.000 0.974 403 D CB 0.325 41.288 40.800 0.271 0.000 1.157 403 D HN -0.235 nan 8.370 nan 0.000 0.533 404 N N -2.099 116.702 118.700 0.168 0.000 2.273 404 N HA 0.122 5.009 4.740 0.246 0.000 0.231 404 N C -1.340 174.299 175.510 0.214 0.000 1.134 404 N CA -0.502 52.631 53.050 0.138 0.000 0.856 404 N CB 0.031 38.572 38.487 0.090 0.000 1.068 404 N HN 0.393 nan 8.380 nan 0.000 0.510 405 W N 2.029 123.331 121.300 0.004 0.000 2.253 405 W HA 0.334 5.141 4.660 0.246 0.000 0.348 405 W C -0.646 175.861 176.519 -0.021 0.000 0.920 405 W CA -1.173 56.167 57.345 -0.008 0.000 1.518 405 W CB -1.168 28.286 29.460 -0.009 0.000 1.446 405 W HN 0.046 nan 8.180 nan 0.000 0.361 406 N N 4.648 123.390 118.700 0.070 0.000 2.501 406 N HA -0.239 4.649 4.740 0.246 0.000 0.291 406 N C -2.079 173.365 175.510 -0.110 0.000 1.304 406 N CA 0.837 53.840 53.050 -0.080 0.000 0.686 406 N CB -0.726 37.625 38.487 -0.228 0.000 0.924 406 N HN 0.202 nan 8.380 nan 0.000 0.533 407 P HA -0.226 nan 4.420 nan 0.000 0.214 407 P C 1.547 178.787 177.300 -0.101 0.000 1.172 407 P CA 2.273 65.334 63.100 -0.065 0.000 0.925 407 P CB -0.032 31.646 31.700 -0.037 0.000 0.793 408 G N -1.302 107.442 108.800 -0.092 0.000 2.421 408 G HA2 -0.158 3.950 3.960 0.246 0.000 0.217 408 G HA3 -0.158 3.950 3.960 0.246 0.000 0.217 408 G C 0.546 175.371 174.900 -0.125 0.000 1.143 408 G CA 0.156 45.198 45.100 -0.097 0.000 0.784 408 G HN 0.239 nan 8.290 nan 0.000 0.541 409 D N 1.062 121.370 120.400 -0.155 0.000 2.389 409 D HA 0.148 4.936 4.640 0.246 0.000 0.263 409 D C -1.546 174.615 176.300 -0.232 0.000 1.255 409 D CA -1.709 52.176 54.000 -0.192 0.000 0.914 409 D CB 1.568 42.221 40.800 -0.245 0.000 1.116 409 D HN 0.079 nan 8.370 nan 0.000 0.502 410 P HA 0.023 nan 4.420 nan 0.000 0.242 410 P C 0.846 178.046 177.300 -0.167 0.000 1.197 410 P CA 0.493 63.491 63.100 -0.169 0.000 0.765 410 P CB 0.466 32.103 31.700 -0.106 0.000 0.936 411 T N -1.038 113.381 114.554 -0.225 0.000 3.035 411 T HA 0.031 4.529 4.350 0.246 0.000 0.259 411 T C 0.796 175.229 174.700 -0.445 0.000 1.078 411 T CA 0.763 62.719 62.100 -0.241 0.000 1.132 411 T CB -0.091 68.645 68.868 -0.220 0.000 0.900 411 T HN -0.019 nan 8.240 nan 0.000 0.480 412 K N 2.571 122.551 120.400 -0.701 0.000 2.229 412 K HA 0.243 4.711 4.320 0.246 0.000 0.247 412 K C -0.952 175.361 176.600 -0.478 0.000 1.117 412 K CA -0.090 55.329 56.287 -1.447 0.000 1.036 412 K CB -0.380 30.973 32.500 -1.912 0.000 1.654 412 K HN 0.492 nan 8.250 nan 0.000 0.405 413 H N 1.047 120.019 119.070 -0.164 0.000 2.736 413 H HA 0.105 4.808 4.556 0.246 0.000 0.271 413 H C 0.512 175.923 175.328 0.137 0.000 1.184 413 H CA -0.607 55.468 56.048 0.045 0.000 1.378 413 H CB 0.572 30.307 29.762 -0.045 0.000 1.428 413 H HN 0.485 nan 8.280 nan 0.000 0.500 414 c N 1.721 120.524 118.600 0.338 0.000 2.401 414 c HA -0.197 4.521 4.570 0.246 0.000 0.276 414 c C 2.955 176.655 174.090 -0.650 0.000 1.233 414 c CA 1.738 57.940 56.329 -0.212 0.000 1.753 414 c CB -0.768 41.491 42.510 -0.418 0.000 2.029 414 c HN 0.840 nan 8.230 nan 0.000 0.478 415 S N -0.249 115.130 115.700 -0.535 0.000 2.400 415 S HA -0.154 4.463 4.470 0.246 0.000 0.232 415 S C 2.083 176.494 174.600 -0.315 0.000 1.025 415 S CA 1.287 59.259 58.200 -0.381 0.000 0.993 415 S CB -0.279 62.872 63.200 -0.082 0.000 0.808 415 S HN 0.626 nan 8.310 nan 0.000 0.478 416 R N 0.240 120.454 120.500 -0.475 0.000 2.062 416 R HA 0.024 4.511 4.340 0.246 0.000 0.229 416 R C 2.382 178.425 176.300 -0.429 0.000 1.128 416 R CA 1.607 57.465 56.100 -0.404 0.000 0.960 416 R CB -0.260 29.793 30.300 -0.412 0.000 0.855 416 R HN 0.547 nan 8.270 nan 0.000 0.432 417 E N 0.111 120.088 120.200 -0.372 0.000 2.158 417 E HA -0.097 4.401 4.350 0.246 0.000 0.191 417 E C 0.450 177.060 176.600 0.017 0.000 0.982 417 E CA 0.737 56.974 56.400 -0.271 0.000 0.823 417 E CB 0.226 29.867 29.700 -0.098 0.000 0.766 417 E HN 0.251 nan 8.360 nan 0.000 0.468 418 D N -0.327 120.045 120.400 -0.048 0.000 2.388 418 D HA 0.194 4.981 4.640 0.246 0.000 0.221 418 D C 0.176 176.564 176.300 0.147 0.000 1.133 418 D CA 0.264 54.317 54.000 0.088 0.000 0.831 418 D CB 0.724 41.599 40.800 0.124 0.000 0.962 418 D HN 0.080 nan 8.370 nan 0.000 0.502 419 A N -0.050 122.853 122.820 0.139 0.000 2.771 419 A HA 0.004 4.472 4.320 0.246 0.000 0.294 419 A C 0.948 178.656 177.584 0.205 0.000 1.500 419 A CA 1.116 53.254 52.037 0.168 0.000 0.829 419 A CB -1.578 17.509 19.000 0.145 0.000 0.998 419 A HN 0.483 nan 8.150 nan 0.000 0.526 420 G N -2.529 106.418 108.800 0.245 0.000 2.646 420 G HA2 0.677 4.785 3.960 0.246 0.000 0.291 420 G HA3 0.677 4.785 3.960 0.246 0.000 0.291 420 G C -0.148 174.833 174.900 0.136 0.000 1.445 420 G CA 0.167 45.423 45.100 0.259 0.000 0.814 420 G HN 1.585 nan 8.290 nan 0.000 0.495 421 G N -0.336 108.379 108.800 -0.142 0.000 2.338 421 G HA2 0.517 4.625 3.960 0.246 0.000 0.295 421 G HA3 0.517 4.625 3.960 0.246 0.000 0.295 421 G C -0.527 173.644 174.900 -1.216 0.000 1.132 421 G CA -0.321 44.150 45.100 -1.049 0.000 0.922 421 G HN 0.569 nan 8.290 nan 0.000 0.427 422 W N 3.052 123.254 121.300 -1.830 0.000 3.018 422 W HA 0.425 5.231 4.660 0.243 0.000 0.382 422 W C -1.107 174.409 176.519 -1.671 0.000 1.161 422 W CA -1.326 54.942 57.345 -1.795 0.000 1.144 422 W CB 1.522 30.052 29.460 -1.550 0.000 1.499 422 W HN 0.357 nan 8.180 nan 0.000 0.596 423 W N 3.788 124.192 121.300 -1.493 0.000 1.705 423 W HA 0.194 5.000 4.660 0.243 0.000 0.361 423 W C -0.981 175.317 176.519 -0.368 0.000 0.690 423 W CA -0.628 56.241 57.345 -0.793 0.000 1.989 423 W CB -0.943 28.056 29.460 -0.769 0.000 1.903 423 W HN 0.068 nan 8.180 nan 0.000 0.364 424 Y N 1.620 121.963 120.300 0.072 0.000 2.480 424 Y HA -0.030 4.669 4.550 0.247 0.000 0.338 424 Y C 0.960 176.953 175.900 0.155 0.000 1.220 424 Y CA 0.585 58.823 58.100 0.229 0.000 1.430 424 Y CB 0.402 38.968 38.460 0.178 0.000 1.311 424 Y HN 0.158 nan 8.280 nan 0.000 0.575 425 N N 1.537 120.415 118.700 0.296 0.000 2.594 425 N HA 0.230 5.117 4.740 0.246 0.000 0.280 425 N C -0.563 174.978 175.510 0.053 0.000 1.156 425 N CA -0.880 52.245 53.050 0.125 0.000 0.831 425 N CB 0.598 39.097 38.487 0.020 0.000 1.379 425 N HN 0.514 nan 8.380 nan 0.000 0.536 426 R N 2.923 123.458 120.500 0.058 0.000 3.722 426 R HA -0.266 4.222 4.340 0.246 0.000 0.284 426 R C -0.164 175.993 176.300 -0.239 0.000 1.165 426 R CA 1.455 57.491 56.100 -0.107 0.000 0.779 426 R CB -2.399 27.846 30.300 -0.092 0.000 1.179 426 R HN 0.906 nan 8.270 nan 0.000 0.491 427 c N -4.881 113.681 118.600 -0.064 0.000 0.636 427 c HA -0.180 4.538 4.570 0.246 0.000 0.038 427 c C 0.301 174.594 174.090 0.338 0.000 0.305 427 c CA 0.561 56.920 56.329 0.049 0.000 0.547 427 c CB -1.290 41.056 42.510 -0.274 0.000 3.212 427 c HN 1.024 nan 8.230 nan 0.000 1.112 428 H N 0.060 119.199 119.070 0.115 0.000 2.918 428 H HA 0.648 5.353 4.556 0.247 0.000 0.303 428 H C -0.117 175.217 175.328 0.010 0.000 1.380 428 H CA 0.127 56.291 56.048 0.194 0.000 1.134 428 H CB 1.183 31.235 29.762 0.483 0.000 1.842 428 H HN 1.247 nan 8.280 nan 0.000 0.533 429 A N 0.679 123.707 122.820 0.346 0.000 1.964 429 A HA 0.636 5.104 4.320 0.246 0.000 0.198 429 A C 0.533 178.200 177.584 0.140 0.000 1.599 429 A CA 0.670 52.770 52.037 0.106 0.000 0.968 429 A CB -0.071 18.878 19.000 -0.085 0.000 1.029 429 A HN 0.928 nan 8.150 nan 0.000 0.508 430 A N 0.508 123.442 122.820 0.189 0.000 2.304 430 A HA 0.631 5.099 4.320 0.246 0.000 0.314 430 A C -0.733 176.523 177.584 -0.547 0.000 1.187 430 A CA -0.420 51.360 52.037 -0.428 0.000 0.810 430 A CB 0.193 18.552 19.000 -1.068 0.000 1.183 430 A HN 0.247 nan 8.150 nan 0.000 0.487 431 N N 3.136 121.419 118.700 -0.696 0.000 2.813 431 N HA 0.420 5.307 4.740 0.246 0.000 0.282 431 N C -2.991 172.088 175.510 -0.718 0.000 1.748 431 N CA -1.559 50.865 53.050 -1.042 0.000 0.860 431 N CB 1.297 38.983 38.487 -1.336 0.000 1.204 431 N HN 0.285 nan 8.380 nan 0.000 0.490 432 P HA 0.313 nan 4.420 nan 0.000 0.302 432 P C -0.081 176.951 177.300 -0.447 0.000 1.301 432 P CA -0.114 62.738 63.100 -0.413 0.000 0.745 432 P CB 0.503 32.051 31.700 -0.254 0.000 1.331 433 N N -3.492 115.055 118.700 -0.255 0.000 2.857 433 N HA -0.150 4.738 4.740 0.246 0.000 0.242 433 N C 0.805 176.280 175.510 -0.059 0.000 0.983 433 N CA 1.662 54.660 53.050 -0.086 0.000 0.934 433 N CB -2.174 36.388 38.487 0.125 0.000 1.115 433 N HN 0.578 nan 8.380 nan 0.000 0.593 434 G N -0.234 108.479 108.800 -0.144 0.000 2.489 434 G HA2 0.433 4.541 3.960 0.246 0.000 0.271 434 G HA3 0.433 4.541 3.960 0.246 0.000 0.271 434 G C 0.096 174.972 174.900 -0.039 0.000 1.427 434 G CA -0.499 44.569 45.100 -0.053 0.000 1.057 434 G HN 0.238 nan 8.290 nan 0.000 0.532 435 R N -1.103 119.366 120.500 -0.052 0.000 2.442 435 R HA 0.097 4.584 4.340 0.246 0.000 0.291 435 R C -0.966 175.218 176.300 -0.195 0.000 1.069 435 R CA -0.225 55.768 56.100 -0.179 0.000 1.022 435 R CB 0.564 30.597 30.300 -0.445 0.000 0.976 435 R HN 0.473 nan 8.270 nan 0.000 0.443 436 Y N 4.476 124.645 120.300 -0.219 0.000 2.632 436 Y HA 0.100 4.799 4.550 0.249 0.000 0.336 436 Y C -0.801 175.047 175.900 -0.086 0.000 1.237 436 Y CA -0.486 57.561 58.100 -0.089 0.000 1.595 436 Y CB -0.322 38.144 38.460 0.010 0.000 1.508 436 Y HN 0.446 nan 8.280 nan 0.000 0.480 437 Y N 2.965 123.055 120.300 -0.350 0.000 2.497 437 Y HA -0.043 4.654 4.550 0.246 0.000 0.334 437 Y C 0.222 175.829 175.900 -0.488 0.000 1.199 437 Y CA -0.001 57.894 58.100 -0.341 0.000 1.425 437 Y CB 0.435 38.619 38.460 -0.460 0.000 1.291 437 Y HN 0.526 nan 8.280 nan 0.000 0.562 438 W N 4.081 125.153 121.300 -0.380 0.000 2.291 438 W HA 0.463 5.270 4.660 0.245 0.000 0.312 438 W C 0.226 176.143 176.519 -1.002 0.000 1.061 438 W CA -0.273 56.656 57.345 -0.692 0.000 1.296 438 W CB 0.935 30.271 29.460 -0.208 0.000 1.223 438 W HN 0.765 nan 8.180 nan 0.000 0.421 439 G N 2.666 110.247 108.800 -2.032 0.000 3.006 439 G HA2 0.040 4.148 3.960 0.246 0.000 0.195 439 G HA3 0.040 4.148 3.960 0.246 0.000 0.195 439 G C 0.667 174.818 174.900 -1.248 0.000 1.034 439 G CA 0.498 44.864 45.100 -1.223 0.000 0.807 439 G HN 1.540 nan 8.290 nan 0.000 0.469 440 G N -0.018 107.966 108.800 -1.360 0.000 3.178 440 G HA2 0.082 4.190 3.960 0.246 0.000 0.200 440 G HA3 0.082 4.190 3.960 0.246 0.000 0.200 440 G C 0.260 174.554 174.900 -1.010 0.000 1.831 440 G CA 0.354 44.637 45.100 -1.363 0.000 1.470 440 G HN 1.562 nan 8.290 nan 0.000 0.591 441 I N 1.530 121.823 120.570 -0.462 0.000 2.581 441 I HA 0.730 5.048 4.170 0.246 0.000 0.288 441 I C -0.175 175.873 176.117 -0.114 0.000 1.047 441 I CA -2.001 59.190 61.300 -0.183 0.000 1.374 441 I CB 0.503 38.458 38.000 -0.074 0.000 1.423 441 I HN 0.797 nan 8.210 nan 0.000 0.549 442 Y N 1.161 121.316 120.300 -0.242 0.000 2.348 442 Y HA 0.638 5.337 4.550 0.247 0.000 0.321 442 Y C -0.076 175.709 175.900 -0.192 0.000 1.163 442 Y CA -1.438 56.473 58.100 -0.316 0.000 1.070 442 Y CB -0.007 37.968 38.460 -0.807 0.000 1.250 442 Y HN 0.874 nan 8.280 nan 0.000 0.425 443 T N -0.846 113.544 114.554 -0.272 0.000 2.748 443 T HA 0.109 4.607 4.350 0.246 0.000 0.304 443 T C 0.932 175.333 174.700 -0.498 0.000 1.041 443 T CA -0.061 61.772 62.100 -0.445 0.000 1.033 443 T CB 1.233 69.926 68.868 -0.292 0.000 0.995 443 T HN 0.983 nan 8.240 nan 0.000 0.536 444 K N -0.143 119.738 120.400 -0.865 0.000 2.365 444 K HA -0.064 4.403 4.320 0.246 0.000 0.199 444 K C 1.437 177.934 176.600 -0.172 0.000 1.045 444 K CA 0.923 56.784 56.287 -0.711 0.000 0.962 444 K CB -0.004 31.999 32.500 -0.829 0.000 0.759 444 K HN 0.620 nan 8.250 nan 0.000 0.469 445 E N 0.347 120.448 120.200 -0.166 0.000 2.385 445 E HA -0.044 4.454 4.350 0.246 0.000 0.194 445 E C 1.388 177.990 176.600 0.004 0.000 1.013 445 E CA 0.628 56.988 56.400 -0.066 0.000 0.866 445 E CB 0.293 29.939 29.700 -0.091 0.000 0.832 445 E HN 0.364 nan 8.360 nan 0.000 0.500 446 Q N 0.133 119.961 119.800 0.047 0.000 2.331 446 Q HA 0.214 4.702 4.340 0.246 0.000 0.203 446 Q C 0.443 176.576 176.000 0.222 0.000 0.944 446 Q CA 0.455 56.336 55.803 0.130 0.000 0.892 446 Q CB 0.237 29.081 28.738 0.176 0.000 0.983 446 Q HN 0.121 nan 8.270 nan 0.000 0.482 447 A N 1.438 124.427 122.820 0.282 0.000 2.440 447 A HA -0.003 4.464 4.320 0.246 0.000 0.251 447 A C 0.130 177.797 177.584 0.139 0.000 1.089 447 A CA -0.368 51.868 52.037 0.332 0.000 0.779 447 A CB 0.323 19.594 19.000 0.450 0.000 1.022 447 A HN 0.068 nan 8.150 nan 0.000 0.492 448 D N 0.373 120.793 120.400 0.033 0.000 2.190 448 D HA -0.158 4.630 4.640 0.246 0.000 0.200 448 D C 0.178 176.186 176.300 -0.487 0.000 0.992 448 D CA 2.227 56.058 54.000 -0.281 0.000 0.854 448 D CB -0.145 40.381 40.800 -0.456 0.000 0.936 448 D HN 0.733 nan 8.370 nan 0.000 0.462 449 Y N -1.592 118.780 120.300 0.120 0.000 2.715 449 Y HA 0.395 5.092 4.550 0.246 0.000 0.255 449 Y C 1.530 177.511 175.900 0.135 0.000 1.139 449 Y CA -0.263 57.904 58.100 0.111 0.000 1.151 449 Y CB 0.796 39.320 38.460 0.106 0.000 1.201 449 Y HN -0.059 nan 8.280 nan 0.000 0.556 450 G N 1.291 110.233 108.800 0.236 0.000 2.187 450 G HA2 -0.330 3.778 3.960 0.246 0.000 0.261 450 G HA3 -0.330 3.778 3.960 0.246 0.000 0.261 450 G C 0.289 175.390 174.900 0.335 0.000 1.000 450 G CA 0.830 46.068 45.100 0.231 0.000 0.718 450 G HN 0.469 nan 8.290 nan 0.000 0.519 451 T N -1.837 112.938 114.554 0.369 0.000 2.952 451 T HA 0.545 5.043 4.350 0.246 0.000 0.286 451 T C 0.102 174.988 174.700 0.310 0.000 1.024 451 T CA -0.054 62.230 62.100 0.306 0.000 1.029 451 T CB 1.919 70.901 68.868 0.189 0.000 1.094 451 T HN 0.361 nan 8.240 nan 0.000 0.515 452 D N 1.419 121.774 120.400 -0.074 0.000 2.551 452 D HA 0.144 4.931 4.640 0.246 0.000 0.223 452 D C -0.462 175.875 176.300 0.063 0.000 1.144 452 D CA -0.475 53.241 54.000 -0.473 0.000 1.025 452 D CB -0.404 39.735 40.800 -1.103 0.000 1.085 452 D HN 0.684 nan 8.370 nan 0.000 0.506 453 D N -0.023 120.530 120.400 0.254 0.000 2.478 453 D HA 0.584 5.372 4.640 0.246 0.000 0.263 453 D C 0.839 177.237 176.300 0.164 0.000 1.153 453 D CA -0.515 53.622 54.000 0.229 0.000 1.038 453 D CB 0.740 41.690 40.800 0.250 0.000 1.120 453 D HN 0.466 nan 8.370 nan 0.000 0.564 454 G N -1.949 106.901 108.800 0.083 0.000 2.690 454 G HA2 -0.034 4.074 3.960 0.246 0.000 0.686 454 G HA3 -0.034 4.074 3.960 0.246 0.000 0.686 454 G C -0.289 174.598 174.900 -0.021 0.000 1.277 454 G CA -0.569 44.544 45.100 0.023 0.000 0.799 454 G HN 0.995 nan 8.290 nan 0.000 0.613 455 V N 0.553 120.459 119.914 -0.013 0.000 2.624 455 V HA 0.173 4.441 4.120 0.246 0.000 0.240 455 V C 1.161 177.318 176.094 0.105 0.000 1.041 455 V CA 0.418 62.730 62.300 0.020 0.000 1.237 455 V CB -0.601 31.273 31.823 0.085 0.000 1.155 455 V HN 0.799 nan 8.190 nan 0.000 0.479 456 V N 4.487 124.435 119.914 0.055 0.000 2.435 456 V HA 0.416 4.683 4.120 0.246 0.000 0.290 456 V C -0.155 176.052 176.094 0.188 0.000 1.030 456 V CA -0.629 61.757 62.300 0.143 0.000 0.881 456 V CB 2.208 34.102 31.823 0.117 0.000 0.983 456 V HN 0.913 nan 8.190 nan 0.000 0.445 457 W N 6.617 127.997 121.300 0.134 0.000 2.104 457 W HA 0.318 5.126 4.660 0.247 0.000 0.291 457 W C 0.564 177.179 176.519 0.161 0.000 0.936 457 W CA -0.777 56.660 57.345 0.155 0.000 1.856 457 W CB 1.282 30.876 29.460 0.224 0.000 2.036 457 W HN 0.654 nan 8.180 nan 0.000 0.393 458 M N 1.458 121.087 119.600 0.050 0.000 2.270 458 M HA -0.398 4.229 4.480 0.246 0.000 0.254 458 M C 1.616 177.984 176.300 0.112 0.000 1.072 458 M CA 2.545 57.868 55.300 0.038 0.000 1.077 458 M CB -0.671 31.899 32.600 -0.049 0.000 1.288 458 M HN 0.320 nan 8.290 nan 0.000 0.424 459 N N -1.802 116.957 118.700 0.098 0.000 2.493 459 N HA -0.245 4.643 4.740 0.246 0.000 0.191 459 N C 1.191 176.928 175.510 0.377 0.000 1.041 459 N CA 1.333 54.503 53.050 0.200 0.000 0.904 459 N CB -0.105 38.491 38.487 0.181 0.000 0.948 459 N HN 0.534 nan 8.380 nan 0.000 0.446 460 W N 0.117 121.571 121.300 0.258 0.000 2.942 460 W HA 0.266 5.074 4.660 0.247 0.000 0.260 460 W C 0.516 177.076 176.519 0.069 0.000 1.101 460 W CA 0.252 57.691 57.345 0.156 0.000 1.436 460 W CB 0.728 30.280 29.460 0.154 0.000 0.883 460 W HN -0.341 nan 8.180 nan 0.000 0.646 461 K N 0.723 121.066 120.400 -0.094 0.000 2.589 461 K HA 0.385 4.852 4.320 0.246 0.000 0.198 461 K C 0.436 176.983 176.600 -0.088 0.000 1.114 461 K CA 0.595 56.677 56.287 -0.342 0.000 1.070 461 K CB 0.813 32.975 32.500 -0.564 0.000 0.860 461 K HN 0.134 nan 8.250 nan 0.000 0.536 462 G N 1.066 109.858 108.800 -0.014 0.000 2.782 462 G HA2 -0.268 3.840 3.960 0.246 0.000 0.228 462 G HA3 -0.268 3.840 3.960 0.246 0.000 0.228 462 G C 0.521 175.386 174.900 -0.057 0.000 1.372 462 G CA -0.046 45.045 45.100 -0.015 0.000 0.862 462 G HN 0.044 nan 8.290 nan 0.000 0.547 463 S N -0.687 114.886 115.700 -0.213 0.000 2.527 463 S HA 0.087 4.705 4.470 0.246 0.000 0.222 463 S C 0.744 174.797 174.600 -0.913 0.000 0.985 463 S CA 1.606 59.472 58.200 -0.557 0.000 0.921 463 S CB -0.128 62.590 63.200 -0.803 0.000 0.772 463 S HN 0.465 nan 8.310 nan 0.000 0.529 464 W N 0.691 121.898 121.300 -0.156 0.000 2.159 464 W HA 0.474 5.283 4.660 0.247 0.000 0.375 464 W C -0.511 175.787 176.519 -0.368 0.000 0.794 464 W CA -0.714 56.287 57.345 -0.574 0.000 2.716 464 W CB 0.122 29.211 29.460 -0.619 0.000 1.583 464 W HN 0.067 nan 8.180 nan 0.000 0.702 465 Y N 1.193 121.536 120.300 0.071 0.000 2.331 465 Y HA 0.463 5.161 4.550 0.245 0.000 0.326 465 Y C -0.278 175.789 175.900 0.279 0.000 1.020 465 Y CA -1.276 56.924 58.100 0.166 0.000 1.136 465 Y CB 1.508 39.974 38.460 0.009 0.000 1.157 465 Y HN -0.181 nan 8.280 nan 0.000 0.444 466 S N 7.384 123.077 115.700 -0.011 0.000 2.438 466 S HA 0.497 5.114 4.470 0.246 0.000 0.293 466 S C -0.180 174.488 174.600 0.114 0.000 1.141 466 S CA -0.920 57.293 58.200 0.022 0.000 1.080 466 S CB 0.081 63.198 63.200 -0.139 0.000 0.978 466 S HN 0.621 nan 8.310 nan 0.000 0.479 467 M N 4.180 123.957 119.600 0.294 0.000 2.250 467 M HA 0.177 4.804 4.480 0.246 0.000 0.325 467 M C 1.586 178.045 176.300 0.266 0.000 1.084 467 M CA 0.276 55.797 55.300 0.369 0.000 1.161 467 M CB -0.137 32.652 32.600 0.316 0.000 1.481 467 M HN 0.807 nan 8.290 nan 0.000 0.449 468 R N 0.673 121.130 120.500 -0.071 0.000 2.200 468 R HA 0.058 4.546 4.340 0.246 0.000 0.208 468 R C -0.092 176.070 176.300 -0.231 0.000 1.033 468 R CA 0.916 56.570 56.100 -0.744 0.000 1.000 468 R CB 0.693 29.918 30.300 -1.792 0.000 0.906 468 R HN 0.704 nan 8.270 nan 0.000 0.462 469 Q N 0.107 119.858 119.800 -0.082 0.000 2.345 469 Q HA 0.396 4.884 4.340 0.246 0.000 0.275 469 Q C -1.778 174.234 176.000 0.021 0.000 1.063 469 Q CA -0.771 55.006 55.803 -0.043 0.000 0.819 469 Q CB 2.685 31.363 28.738 -0.099 0.000 1.356 469 Q HN 0.022 nan 8.270 nan 0.000 0.418 470 M N 1.756 121.355 119.600 -0.002 0.000 2.333 470 M HA 0.745 5.373 4.480 0.246 0.000 0.286 470 M C -2.332 173.945 176.300 -0.040 0.000 1.113 470 M CA -0.011 55.298 55.300 0.015 0.000 0.959 470 M CB 2.199 34.843 32.600 0.074 0.000 1.776 470 M HN 0.703 nan 8.290 nan 0.000 0.492 471 A N 4.538 127.321 122.820 -0.062 0.000 2.569 471 A HA 0.968 5.436 4.320 0.246 0.000 0.290 471 A C -1.726 175.733 177.584 -0.209 0.000 1.136 471 A CA -0.755 51.202 52.037 -0.133 0.000 0.710 471 A CB 2.108 21.012 19.000 -0.161 0.000 1.303 471 A HN 0.956 nan 8.150 nan 0.000 0.413 472 M N 1.507 120.927 119.600 -0.299 0.000 2.060 472 M HA 0.386 5.014 4.480 0.246 0.000 0.275 472 M C -1.558 174.494 176.300 -0.413 0.000 0.919 472 M CA -0.439 54.531 55.300 -0.550 0.000 0.970 472 M CB 1.074 33.367 32.600 -0.512 0.000 1.670 472 M HN 0.637 nan 8.290 nan 0.000 0.440 473 K N 2.654 122.807 120.400 -0.412 0.000 2.110 473 K HA 0.735 5.203 4.320 0.246 0.000 0.263 473 K C -1.280 175.312 176.600 -0.014 0.000 0.975 473 K CA -0.441 55.741 56.287 -0.174 0.000 0.895 473 K CB 1.547 33.934 32.500 -0.188 0.000 1.060 473 K HN 0.455 nan 8.250 nan 0.000 0.448 474 L N 1.496 122.820 121.223 0.169 0.000 2.342 474 L HA 0.612 5.100 4.340 0.246 0.000 0.271 474 L C -0.884 176.203 176.870 0.362 0.000 1.008 474 L CA -0.291 54.660 54.840 0.185 0.000 0.818 474 L CB 1.670 43.716 42.059 -0.022 0.000 1.296 474 L HN 0.624 nan 8.230 nan 0.000 0.427 475 R N 3.829 124.487 120.500 0.263 0.000 2.594 475 R HA 0.399 4.887 4.340 0.246 0.000 0.265 475 R C -2.406 173.863 176.300 -0.053 0.000 1.070 475 R CA -0.975 55.106 56.100 -0.031 0.000 0.909 475 R CB 2.303 32.104 30.300 -0.832 0.000 1.243 475 R HN 0.340 nan 8.270 nan 0.000 0.455 476 P HA -0.006 nan 4.420 nan 0.000 0.213 476 P C -0.538 176.683 177.300 -0.131 0.000 1.169 476 P CA 1.124 64.147 63.100 -0.128 0.000 0.885 476 P CB 0.478 32.034 31.700 -0.241 0.000 0.779 477 K N 0.000 120.265 120.400 -0.226 0.000 2.780 477 K HA 0.000 4.468 4.320 0.246 0.000 0.191 477 K CA 0.000 56.175 56.287 -0.188 0.000 0.838 477 K CB 0.000 32.423 32.500 -0.128 0.000 1.064 477 K HN 0.000 nan 8.250 nan 0.000 0.543