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 1lt9_1_E DATA FIRST_RESID 165 DATA SEQUENCE LRVLRSILEN LRSKIQKLES DVSAQMEYCR TPCTVScNIP VVSGKEcEEI DATA SEQUENCE IRKGGETSEM YLIQPDSSVK PYRVYcDMNT ENGGWTVIQN RQDGSVDFGR DATA SEQUENCE KWDPYKQGFG NVATNTDGKN YcGLPGEYWL GNDKISQLTR MGPTELLIEM DATA SEQUENCE EDWKGDKVKA HYGGFTVQNE ANKYQISVNK YRGTAGNALM DGASQLMGEN DATA SEQUENCE RTMTIHNGMF FSTYDRDNDG WLTSDPRKQc SKEDGGGWWY NRcHAANPNG DATA SEQUENCE RYYWGGQYTW DMAKHGTDDG VVWMNWKGSW YSMRKMSMKI RPFF 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 165 L HA 0.000 nan 4.340 nan 0.000 0.249 165 L C 0.000 176.869 176.870 -0.002 0.000 1.165 165 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 165 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 166 R N -1.645 118.854 120.500 -0.002 0.000 4.137 166 R HA 0.057 4.397 4.340 -0.000 0.000 0.082 166 R C 1.300 177.598 176.300 -0.003 0.000 0.716 166 R CA 0.845 56.943 56.100 -0.003 0.000 1.733 166 R CB 0.070 30.368 30.300 -0.003 0.000 1.564 166 R HN -0.062 nan 8.270 nan 0.000 0.427 167 V N 2.692 122.604 119.914 -0.003 0.000 2.418 167 V HA -0.279 3.841 4.120 -0.000 0.000 0.258 167 V C 2.132 178.224 176.094 -0.004 0.000 1.088 167 V CA 1.971 64.269 62.300 -0.004 0.000 1.091 167 V CB -0.603 31.218 31.823 -0.004 0.000 0.669 167 V HN 0.310 nan 8.190 nan 0.000 0.461 168 L N -0.537 120.684 121.223 -0.003 0.000 2.622 168 L HA -0.009 4.331 4.340 -0.000 0.000 0.233 168 L C 2.099 178.967 176.870 -0.003 0.000 1.156 168 L CA 1.495 56.334 54.840 -0.003 0.000 0.866 168 L CB -0.629 41.428 42.059 -0.002 0.000 0.980 168 L HN 0.239 nan 8.230 nan 0.000 0.448 169 R N -1.685 118.813 120.500 -0.004 0.000 2.064 169 R HA -0.026 4.313 4.340 -0.000 0.000 0.210 169 R C 2.406 178.703 176.300 -0.005 0.000 1.221 169 R CA 1.006 57.104 56.100 -0.004 0.000 1.055 169 R CB -0.278 30.020 30.300 -0.003 0.000 0.946 169 R HN 0.450 nan 8.270 nan 0.000 0.459 170 S N 2.219 117.916 115.700 -0.005 0.000 2.380 170 S HA -0.222 4.247 4.470 -0.000 0.000 0.229 170 S C 2.198 176.794 174.600 -0.007 0.000 1.043 170 S CA 1.715 59.912 58.200 -0.006 0.000 1.038 170 S CB -1.042 62.154 63.200 -0.006 0.000 0.872 170 S HN 0.596 nan 8.310 nan 0.000 0.456 171 I N -0.776 119.790 120.570 -0.007 0.000 2.286 171 I HA -0.007 4.162 4.170 -0.000 0.000 0.248 171 I C 2.511 178.624 176.117 -0.008 0.000 1.115 171 I CA 1.413 62.708 61.300 -0.008 0.000 1.392 171 I CB -0.468 37.528 38.000 -0.008 0.000 1.065 171 I HN 0.246 nan 8.210 nan 0.000 0.418 172 L N 0.585 121.804 121.223 -0.006 0.000 2.376 172 L HA -0.052 4.288 4.340 -0.000 0.000 0.219 172 L C 2.402 179.268 176.870 -0.007 0.000 1.133 172 L CA 1.146 55.983 54.840 -0.006 0.000 0.816 172 L CB -0.151 41.905 42.059 -0.005 0.000 0.933 172 L HN 0.308 nan 8.230 nan 0.000 0.449 173 E N -0.872 119.324 120.200 -0.007 0.000 2.190 173 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 173 E C 1.593 178.188 176.600 -0.009 0.000 0.978 173 E CA 0.731 57.127 56.400 -0.007 0.000 0.839 173 E CB 0.069 29.765 29.700 -0.006 0.000 0.787 173 E HN 0.441 nan 8.360 nan 0.000 0.473 174 N N 1.475 120.170 118.700 -0.009 0.000 2.084 174 N HA -0.167 4.573 4.740 -0.000 0.000 0.190 174 N C 1.770 177.273 175.510 -0.012 0.000 1.030 174 N CA 1.215 54.258 53.050 -0.011 0.000 0.849 174 N CB -0.192 38.288 38.487 -0.011 0.000 1.012 174 N HN 0.066 nan 8.380 nan 0.000 0.423 175 L N -0.005 121.211 121.223 -0.012 0.000 2.046 175 L HA -0.097 4.243 4.340 -0.000 0.000 0.208 175 L C 2.696 179.559 176.870 -0.013 0.000 1.077 175 L CA 1.076 55.908 54.840 -0.013 0.000 0.747 175 L CB -0.629 41.423 42.059 -0.012 0.000 0.896 175 L HN 0.305 nan 8.230 nan 0.000 0.432 176 R N -0.193 120.300 120.500 -0.011 0.000 2.293 176 R HA -0.135 4.205 4.340 -0.000 0.000 0.219 176 R C 2.081 178.375 176.300 -0.011 0.000 1.091 176 R CA 1.461 57.555 56.100 -0.010 0.000 1.004 176 R CB -0.141 30.154 30.300 -0.009 0.000 0.865 176 R HN 0.247 nan 8.270 nan 0.000 0.469 177 S N -0.206 115.487 115.700 -0.012 0.000 2.475 177 S HA 0.086 4.556 4.470 -0.000 0.000 0.224 177 S C 1.484 176.075 174.600 -0.014 0.000 1.042 177 S CA 0.021 58.214 58.200 -0.012 0.000 0.935 177 S CB 0.177 63.370 63.200 -0.011 0.000 0.801 177 S HN 0.209 nan 8.310 nan 0.000 0.509 178 K N 1.580 121.971 120.400 -0.015 0.000 2.097 178 K HA 0.069 4.389 4.320 -0.000 0.000 0.205 178 K C 1.909 178.498 176.600 -0.018 0.000 1.050 178 K CA 1.000 57.276 56.287 -0.018 0.000 0.938 178 K CB -0.626 31.863 32.500 -0.019 0.000 0.718 178 K HN 0.465 nan 8.250 nan 0.000 0.442 179 I N 1.171 121.730 120.570 -0.017 0.000 2.264 179 I HA -0.309 3.861 4.170 -0.000 0.000 0.248 179 I C 2.667 178.773 176.117 -0.019 0.000 1.111 179 I CA 1.213 62.503 61.300 -0.017 0.000 1.382 179 I CB -0.204 37.787 38.000 -0.015 0.000 1.060 179 I HN 0.158 nan 8.210 nan 0.000 0.418 180 Q N 1.531 121.320 119.800 -0.017 0.000 2.079 180 Q HA -0.227 4.112 4.340 -0.000 0.000 0.200 180 Q C 1.954 177.942 176.000 -0.020 0.000 0.974 180 Q CA 1.817 57.609 55.803 -0.018 0.000 0.840 180 Q CB -0.156 28.573 28.738 -0.015 0.000 0.898 180 Q HN 0.276 nan 8.270 nan 0.000 0.430 181 K N 0.129 120.518 120.400 -0.019 0.000 1.977 181 K HA -0.160 4.160 4.320 -0.000 0.000 0.218 181 K C 1.882 178.468 176.600 -0.024 0.000 1.051 181 K CA 2.118 58.393 56.287 -0.020 0.000 0.953 181 K CB -0.808 31.680 32.500 -0.020 0.000 0.727 181 K HN 0.330 nan 8.250 nan 0.000 0.445 182 L N 0.439 121.647 121.223 -0.025 0.000 2.127 182 L HA -0.154 4.186 4.340 -0.000 0.000 0.211 182 L C 2.634 179.485 176.870 -0.030 0.000 1.089 182 L CA 1.617 56.441 54.840 -0.027 0.000 0.757 182 L CB -0.642 41.401 42.059 -0.026 0.000 0.899 182 L HN 0.407 nan 8.230 nan 0.000 0.434 183 E N 0.260 120.443 120.200 -0.028 0.000 2.118 183 E HA -0.188 4.162 4.350 -0.000 0.000 0.195 183 E C 2.223 178.800 176.600 -0.039 0.000 0.992 183 E CA 1.758 58.139 56.400 -0.031 0.000 0.804 183 E CB -0.032 29.652 29.700 -0.026 0.000 0.741 183 E HN 0.248 nan 8.360 nan 0.000 0.458 184 S N 0.139 115.817 115.700 -0.038 0.000 2.371 184 S HA -0.094 4.376 4.470 -0.000 0.000 0.224 184 S C 1.276 175.840 174.600 -0.060 0.000 1.029 184 S CA 1.054 59.227 58.200 -0.045 0.000 0.978 184 S CB -0.337 62.844 63.200 -0.033 0.000 0.833 184 S HN 0.367 nan 8.310 nan 0.000 0.466 185 D N 1.094 121.465 120.400 -0.048 0.000 2.149 185 D HA -0.076 4.563 4.640 -0.000 0.000 0.198 185 D C 1.925 178.182 176.300 -0.073 0.000 0.990 185 D CA 0.729 54.699 54.000 -0.050 0.000 0.839 185 D CB -0.442 40.339 40.800 -0.032 0.000 0.948 185 D HN 0.183 nan 8.370 nan 0.000 0.460 186 V N 0.985 120.860 119.914 -0.065 0.000 2.270 186 V HA -0.219 3.901 4.120 -0.000 0.000 0.245 186 V C 2.488 178.522 176.094 -0.100 0.000 1.043 186 V CA 1.985 64.243 62.300 -0.069 0.000 1.014 186 V CB -0.771 31.023 31.823 -0.050 0.000 0.645 186 V HN 0.282 nan 8.190 nan 0.000 0.447 187 S N 0.948 116.590 115.700 -0.098 0.000 2.442 187 S HA -0.110 4.360 4.470 -0.000 0.000 0.236 187 S C 1.994 176.480 174.600 -0.190 0.000 1.007 187 S CA 1.232 59.364 58.200 -0.114 0.000 0.965 187 S CB -0.460 62.690 63.200 -0.084 0.000 0.773 187 S HN 0.565 nan 8.310 nan 0.000 0.504 188 A N 1.433 124.107 122.820 -0.243 0.000 1.872 188 A HA -0.022 4.298 4.320 -0.000 0.000 0.214 188 A C 2.319 179.419 177.584 -0.807 0.000 1.187 188 A CA 1.525 53.283 52.037 -0.464 0.000 0.614 188 A CB -0.876 17.921 19.000 -0.339 0.000 0.826 188 A HN 0.471 nan 8.150 nan 0.000 0.442 189 Q N -0.538 118.987 119.800 -0.458 0.000 2.119 189 Q HA -0.070 4.270 4.340 -0.000 0.000 0.201 189 Q C 1.979 177.858 176.000 -0.202 0.000 0.972 189 Q CA 1.634 57.262 55.803 -0.292 0.000 0.847 189 Q CB -0.401 28.287 28.738 -0.084 0.000 0.903 189 Q HN 0.580 nan 8.270 nan 0.000 0.433 190 M N -0.173 119.324 119.600 -0.173 0.000 2.267 190 M HA -0.178 4.301 4.480 -0.000 0.000 0.263 190 M C 1.922 178.162 176.300 -0.099 0.000 1.063 190 M CA 1.622 56.861 55.300 -0.102 0.000 1.090 190 M CB -0.519 32.029 32.600 -0.087 0.000 1.392 190 M HN 0.385 nan 8.290 nan 0.000 0.422 191 E N -0.235 119.852 120.200 -0.187 0.000 2.033 191 E HA -0.162 4.188 4.350 -0.000 0.000 0.189 191 E C 1.802 178.412 176.600 0.016 0.000 0.979 191 E CA 0.879 57.209 56.400 -0.117 0.000 0.802 191 E CB 0.052 29.644 29.700 -0.180 0.000 0.763 191 E HN 0.390 nan 8.360 nan 0.000 0.449 192 Y N -0.005 120.292 120.300 -0.004 0.000 2.315 192 Y HA -0.183 4.367 4.550 -0.000 0.000 0.288 192 Y C 2.156 178.055 175.900 -0.002 0.000 1.154 192 Y CA 0.210 58.308 58.100 -0.004 0.000 1.229 192 Y CB -0.896 37.561 38.460 -0.005 0.000 0.980 192 Y HN 0.216 nan 8.280 nan 0.000 0.540 193 C N -0.143 119.230 119.300 0.121 0.000 2.551 193 C HA 0.089 4.548 4.460 -0.000 0.000 0.284 193 C C 2.222 177.238 174.990 0.045 0.000 1.329 193 C CA -0.109 58.951 59.018 0.069 0.000 1.683 193 C CB -1.693 26.069 27.740 0.037 0.000 1.730 193 C HN 0.398 nan 8.230 nan 0.000 0.591 194 R N 0.929 121.459 120.500 0.050 0.000 2.310 194 R HA 0.020 4.360 4.340 -0.000 0.000 0.202 194 R C 0.506 176.828 176.300 0.036 0.000 0.933 194 R CA 0.676 56.796 56.100 0.033 0.000 1.054 194 R CB 0.169 30.487 30.300 0.029 0.000 0.985 194 R HN 0.656 nan 8.270 nan 0.000 0.489 195 T N -1.731 112.851 114.554 0.047 0.000 2.916 195 T HA 0.473 4.822 4.350 -0.000 0.000 0.305 195 T C -2.802 171.920 174.700 0.037 0.000 1.119 195 T CA -1.792 60.330 62.100 0.036 0.000 1.008 195 T CB 2.701 71.590 68.868 0.035 0.000 1.129 195 T HN -0.199 nan 8.240 nan 0.000 0.480 196 P HA 0.505 nan 4.420 nan 0.000 0.283 196 P C -0.066 177.244 177.300 0.018 0.000 1.278 196 P CA -0.589 62.525 63.100 0.024 0.000 0.834 196 P CB 0.707 32.418 31.700 0.019 0.000 1.150 197 C N -0.785 118.526 119.300 0.018 0.000 2.520 197 C HA 0.855 5.315 4.460 -0.000 0.000 0.376 197 C C 0.717 175.712 174.990 0.009 0.000 1.268 197 C CA -0.152 58.872 59.018 0.011 0.000 2.414 197 C CB 0.092 27.840 27.740 0.014 0.000 2.521 197 C HN 0.790 nan 8.230 nan 0.000 0.618 198 T N -1.005 113.551 114.554 0.004 0.000 2.865 198 T HA 0.816 5.166 4.350 -0.000 0.000 0.294 198 T C -0.644 174.056 174.700 -0.000 0.000 1.119 198 T CA -0.115 61.987 62.100 0.003 0.000 1.007 198 T CB 1.202 70.070 68.868 0.000 0.000 1.225 198 T HN 2.255 nan 8.240 nan 0.000 0.515 199 V N -2.069 117.844 119.914 -0.000 0.000 3.147 199 V HA 0.885 5.005 4.120 -0.000 0.000 0.306 199 V C -0.787 175.305 176.094 -0.003 0.000 1.209 199 V CA -0.904 61.395 62.300 -0.002 0.000 1.023 199 V CB 1.841 33.665 31.823 0.003 0.000 1.059 199 V HN 1.013 nan 8.190 nan 0.000 0.435 200 S N 1.181 116.877 115.700 -0.006 0.000 2.399 200 S HA 0.379 4.849 4.470 -0.000 0.000 0.215 200 S C -0.462 174.139 174.600 0.002 0.000 1.456 200 S CA -0.346 57.852 58.200 -0.004 0.000 1.199 200 S CB 0.510 63.705 63.200 -0.008 0.000 1.063 200 S HN 0.912 nan 8.310 nan 0.000 0.476 201 c N 3.916 122.521 118.600 0.008 0.000 2.158 201 c HA 0.344 4.914 4.570 -0.000 0.000 0.350 201 c C 0.777 174.876 174.090 0.015 0.000 1.064 201 c CA -1.510 54.830 56.329 0.019 0.000 1.507 201 c CB -1.864 40.657 42.510 0.019 0.000 1.934 201 c HN 0.645 nan 8.230 nan 0.000 0.479 202 N N 2.199 120.914 118.700 0.026 0.000 2.458 202 N HA 0.196 4.936 4.740 -0.000 0.000 0.258 202 N C -0.062 175.439 175.510 -0.014 0.000 1.219 202 N CA 0.256 53.314 53.050 0.012 0.000 0.902 202 N CB 0.645 39.149 38.487 0.028 0.000 1.076 202 N HN 0.557 nan 8.380 nan 0.000 0.455 203 I N 3.295 123.845 120.570 -0.033 0.000 2.371 203 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 203 I C -1.682 174.376 176.117 -0.097 0.000 1.028 203 I CA -1.655 59.606 61.300 -0.065 0.000 1.345 203 I CB 0.494 38.470 38.000 -0.040 0.000 1.407 203 I HN 0.209 nan 8.210 nan 0.000 0.501 204 P HA 0.040 nan 4.420 nan 0.000 0.269 204 P C 0.871 178.116 177.300 -0.091 0.000 1.209 204 P CA -0.286 62.694 63.100 -0.201 0.000 0.776 204 P CB 0.905 32.348 31.700 -0.428 0.000 0.876 205 V N 2.605 122.481 119.914 -0.063 0.000 2.244 205 V HA -0.122 3.998 4.120 -0.000 0.000 0.244 205 V C 1.427 177.520 176.094 -0.001 0.000 1.042 205 V CA 1.121 63.404 62.300 -0.028 0.000 1.006 205 V CB -0.408 31.400 31.823 -0.024 0.000 0.641 205 V HN 0.420 nan 8.190 nan 0.000 0.446 206 V N 0.745 120.670 119.914 0.019 0.000 2.720 206 V HA 0.243 4.363 4.120 -0.000 0.000 0.307 206 V C 0.211 176.357 176.094 0.086 0.000 1.071 206 V CA 1.282 63.612 62.300 0.050 0.000 1.199 206 V CB 1.050 32.919 31.823 0.077 0.000 0.900 206 V HN 0.554 nan 8.190 nan 0.000 0.494 207 S N 3.313 119.036 115.700 0.039 0.000 2.656 207 S HA 0.960 5.430 4.470 -0.000 0.000 0.273 207 S C -0.434 174.152 174.600 -0.024 0.000 1.168 207 S CA 0.099 58.312 58.200 0.022 0.000 0.817 207 S CB 1.753 64.957 63.200 0.007 0.000 1.146 207 S HN 1.661 nan 8.310 nan 0.000 0.475 208 G N 0.804 109.574 108.800 -0.050 0.000 2.428 208 G HA2 0.317 4.277 3.960 -0.000 0.000 0.304 208 G HA3 0.317 4.277 3.960 -0.000 0.000 0.304 208 G C -0.567 174.286 174.900 -0.079 0.000 1.303 208 G CA -0.568 44.495 45.100 -0.062 0.000 0.825 208 G HN 0.600 nan 8.290 nan 0.000 0.484 209 K N -0.151 120.207 120.400 -0.069 0.000 2.211 209 K HA 0.070 4.390 4.320 -0.000 0.000 0.203 209 K C 0.356 176.903 176.600 -0.089 0.000 1.050 209 K CA 1.778 58.023 56.287 -0.069 0.000 0.945 209 K CB -0.032 32.439 32.500 -0.049 0.000 0.732 209 K HN 0.589 nan 8.250 nan 0.000 0.451 210 E N -2.375 117.766 120.200 -0.097 0.000 2.402 210 E HA 0.139 4.489 4.350 -0.000 0.000 0.270 210 E C 0.274 176.799 176.600 -0.126 0.000 1.131 210 E CA -0.707 55.632 56.400 -0.102 0.000 0.884 210 E CB -0.278 29.382 29.700 -0.066 0.000 1.564 210 E HN -0.158 nan 8.360 nan 0.000 0.456 211 c N -0.038 118.486 118.600 -0.125 0.000 2.429 211 c HA -0.107 4.462 4.570 -0.000 0.000 0.277 211 c C 2.336 176.316 174.090 -0.184 0.000 1.262 211 c CA 1.536 57.752 56.329 -0.187 0.000 1.733 211 c CB -0.779 41.651 42.510 -0.134 0.000 2.010 211 c HN 0.951 nan 8.230 nan 0.000 0.483 212 E N 1.665 121.782 120.200 -0.139 0.000 2.070 212 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 212 E C 1.975 178.520 176.600 -0.090 0.000 1.004 212 E CA 2.063 58.393 56.400 -0.117 0.000 0.805 212 E CB -0.519 29.141 29.700 -0.066 0.000 0.744 212 E HN 0.687 nan 8.360 nan 0.000 0.451 213 E N -0.433 119.718 120.200 -0.081 0.000 2.150 213 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 213 E C 2.184 178.725 176.600 -0.099 0.000 0.985 213 E CA 1.166 57.526 56.400 -0.067 0.000 0.814 213 E CB -0.158 29.508 29.700 -0.057 0.000 0.752 213 E HN 0.429 nan 8.360 nan 0.000 0.466 214 I N 0.807 121.285 120.570 -0.153 0.000 2.226 214 I HA -0.260 3.909 4.170 -0.000 0.000 0.245 214 I C 2.555 178.558 176.117 -0.191 0.000 1.100 214 I CA 0.752 61.935 61.300 -0.195 0.000 1.374 214 I CB -0.163 37.623 38.000 -0.358 0.000 1.057 214 I HN 0.237 nan 8.210 nan 0.000 0.413 215 I N 0.816 121.263 120.570 -0.205 0.000 2.208 215 I HA -0.313 3.857 4.170 -0.000 0.000 0.245 215 I C 2.437 178.490 176.117 -0.107 0.000 1.097 215 I CA 1.558 62.763 61.300 -0.159 0.000 1.363 215 I CB -0.099 37.812 38.000 -0.148 0.000 1.051 215 I HN 0.108 nan 8.210 nan 0.000 0.413 216 R N 0.351 120.794 120.500 -0.096 0.000 2.357 216 R HA -0.071 4.268 4.340 -0.000 0.000 0.202 216 R C 1.218 177.482 176.300 -0.060 0.000 1.047 216 R CA 0.621 56.677 56.100 -0.075 0.000 1.034 216 R CB 0.010 30.273 30.300 -0.062 0.000 0.875 216 R HN 0.340 nan 8.270 nan 0.000 0.473 217 K N -1.212 119.150 120.400 -0.063 0.000 2.387 217 K HA 0.170 4.490 4.320 -0.000 0.000 0.203 217 K C 0.484 177.063 176.600 -0.036 0.000 1.030 217 K CA 0.455 56.715 56.287 -0.045 0.000 1.099 217 K CB 1.605 34.081 32.500 -0.041 0.000 0.863 217 K HN 0.256 nan 8.250 nan 0.000 0.529 218 G N 0.925 109.699 108.800 -0.043 0.000 2.179 218 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.220 218 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.220 218 G C 0.331 175.221 174.900 -0.016 0.000 0.990 218 G CA -0.337 44.745 45.100 -0.029 0.000 0.646 218 G HN 0.364 nan 8.290 nan 0.000 0.517 219 G N 1.015 109.795 108.800 -0.033 0.000 2.741 219 G HA2 0.505 4.465 3.960 -0.000 0.000 0.301 219 G HA3 0.505 4.465 3.960 -0.000 0.000 0.301 219 G C 0.820 175.696 174.900 -0.039 0.000 0.834 219 G CA 0.584 45.684 45.100 0.001 0.000 1.683 219 G HN 0.741 nan 8.290 nan 0.000 0.506 220 E N 0.886 121.090 120.200 0.005 0.000 2.447 220 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 220 E C 0.803 177.415 176.600 0.019 0.000 1.028 220 E CA 0.154 56.550 56.400 -0.006 0.000 0.876 220 E CB 0.009 29.702 29.700 -0.010 0.000 0.885 220 E HN 0.417 nan 8.360 nan 0.000 0.500 221 T N -0.741 113.846 114.554 0.055 0.000 2.928 221 T HA 0.395 4.744 4.350 -0.000 0.000 0.284 221 T C 0.051 174.811 174.700 0.100 0.000 1.008 221 T CA -0.837 61.293 62.100 0.049 0.000 1.057 221 T CB 1.825 70.677 68.868 -0.027 0.000 1.018 221 T HN -0.121 nan 8.240 nan 0.000 0.493 222 S N 2.712 118.458 115.700 0.077 0.000 2.416 222 S HA 0.421 4.891 4.470 -0.000 0.000 0.287 222 S C 0.077 174.663 174.600 -0.024 0.000 1.139 222 S CA -0.710 57.513 58.200 0.039 0.000 1.058 222 S CB -0.324 62.952 63.200 0.128 0.000 0.967 222 S HN 0.874 nan 8.310 nan 0.000 0.495 223 E N 2.204 122.274 120.200 -0.216 0.000 2.281 223 E HA 0.313 4.663 4.350 -0.000 0.000 0.255 223 E C -1.086 175.309 176.600 -0.342 0.000 1.229 223 E CA -1.060 55.198 56.400 -0.236 0.000 0.908 223 E CB 0.648 30.275 29.700 -0.122 0.000 1.670 223 E HN 0.403 nan 8.360 nan 0.000 0.480 224 M N 1.665 121.188 119.600 -0.127 0.000 2.162 224 M HA 0.326 4.806 4.480 -0.000 0.000 0.356 224 M C -1.833 174.359 176.300 -0.180 0.000 1.303 224 M CA -0.085 55.196 55.300 -0.032 0.000 1.116 224 M CB -0.025 32.605 32.600 0.049 0.000 1.632 224 M HN 0.578 nan 8.290 nan 0.000 0.469 225 Y N 3.458 123.699 120.300 -0.099 0.000 2.630 225 Y HA 0.566 5.116 4.550 -0.000 0.000 0.337 225 Y C -0.789 175.055 175.900 -0.094 0.000 1.051 225 Y CA -0.946 57.095 58.100 -0.098 0.000 1.121 225 Y CB 1.391 39.781 38.460 -0.118 0.000 1.299 225 Y HN 0.580 nan 8.280 nan 0.000 0.498 226 L N 3.544 124.809 121.223 0.071 0.000 2.295 226 L HA 0.618 4.958 4.340 -0.000 0.000 0.285 226 L C -0.682 176.139 176.870 -0.081 0.000 1.035 226 L CA -0.793 54.032 54.840 -0.026 0.000 0.806 226 L CB 0.649 42.697 42.059 -0.018 0.000 1.214 226 L HN 0.519 nan 8.230 nan 0.000 0.426 227 I N 0.917 121.344 120.570 -0.239 0.000 2.608 227 I HA 0.550 4.719 4.170 -0.000 0.000 0.295 227 I C -0.716 175.198 176.117 -0.338 0.000 1.049 227 I CA -0.686 60.446 61.300 -0.280 0.000 1.063 227 I CB 2.005 39.810 38.000 -0.325 0.000 1.248 227 I HN 0.591 nan 8.210 nan 0.000 0.424 228 Q N 5.847 125.542 119.800 -0.176 0.000 2.788 228 Q HA 0.379 4.719 4.340 -0.000 0.000 0.261 228 Q C -1.972 173.998 176.000 -0.051 0.000 1.029 228 Q CA -1.944 53.805 55.803 -0.090 0.000 0.848 228 Q CB 1.567 30.285 28.738 -0.033 0.000 1.185 228 Q HN 0.566 nan 8.270 nan 0.000 0.482 229 P HA -0.115 nan 4.420 nan 0.000 0.221 229 P C -0.144 177.169 177.300 0.023 0.000 1.145 229 P CA 1.188 64.288 63.100 0.001 0.000 0.795 229 P CB 0.428 32.158 31.700 0.051 0.000 0.775 230 D N -2.425 118.002 120.400 0.045 0.000 2.937 230 D HA 0.197 4.837 4.640 -0.000 0.000 0.215 230 D C 0.518 176.841 176.300 0.039 0.000 1.274 230 D CA -0.503 53.519 54.000 0.037 0.000 0.869 230 D CB 0.933 41.759 40.800 0.044 0.000 1.675 230 D HN -0.409 nan 8.370 nan 0.000 0.538 231 S N 0.662 116.376 115.700 0.024 0.000 2.469 231 S HA -0.071 4.399 4.470 -0.000 0.000 0.238 231 S C 1.403 176.020 174.600 0.028 0.000 0.998 231 S CA 0.726 58.939 58.200 0.023 0.000 0.957 231 S CB -0.014 63.194 63.200 0.014 0.000 0.764 231 S HN 0.488 nan 8.310 nan 0.000 0.514 232 S N 0.401 116.119 115.700 0.030 0.000 2.603 232 S HA 0.224 4.694 4.470 -0.000 0.000 0.220 232 S C 0.251 174.873 174.600 0.036 0.000 0.967 232 S CA -0.046 58.171 58.200 0.029 0.000 0.920 232 S CB 0.150 63.365 63.200 0.025 0.000 0.773 232 S HN 0.325 nan 8.310 nan 0.000 0.529 233 V N 1.834 121.778 119.914 0.050 0.000 3.114 233 V HA 0.423 4.543 4.120 -0.000 0.000 0.308 233 V C -1.445 174.697 176.094 0.081 0.000 1.168 233 V CA -1.547 60.790 62.300 0.062 0.000 1.015 233 V CB 2.223 34.091 31.823 0.075 0.000 1.050 233 V HN 0.307 nan 8.190 nan 0.000 0.433 234 K N 4.116 124.566 120.400 0.083 0.000 2.298 234 K HA 0.506 4.825 4.320 -0.000 0.000 0.280 234 K C -2.675 174.019 176.600 0.158 0.000 1.032 234 K CA -1.344 54.998 56.287 0.091 0.000 0.958 234 K CB 0.380 32.921 32.500 0.068 0.000 0.978 234 K HN 0.385 nan 8.250 nan 0.000 0.472 235 P HA -0.113 nan 4.420 nan 0.000 0.264 235 P C -1.365 176.030 177.300 0.159 0.000 1.179 235 P CA 0.453 63.600 63.100 0.078 0.000 0.763 235 P CB 0.019 31.733 31.700 0.022 0.000 0.806 236 Y N -0.732 119.572 120.300 0.006 0.000 2.588 236 Y HA 0.619 5.169 4.550 -0.000 0.000 0.343 236 Y C -0.213 175.690 175.900 0.004 0.000 1.065 236 Y CA -1.685 56.415 58.100 0.001 0.000 1.038 236 Y CB 1.267 39.725 38.460 -0.004 0.000 1.297 236 Y HN 0.096 nan 8.280 nan 0.000 0.467 237 R N 1.627 122.218 120.500 0.151 0.000 2.438 237 R HA 0.634 4.974 4.340 -0.000 0.000 0.287 237 R C -1.269 175.080 176.300 0.083 0.000 1.077 237 R CA -0.680 55.455 56.100 0.058 0.000 1.034 237 R CB 1.513 31.829 30.300 0.026 0.000 0.993 237 R HN 0.643 nan 8.270 nan 0.000 0.459 238 V N 3.189 123.133 119.914 0.051 0.000 3.147 238 V HA 0.216 4.336 4.120 -0.000 0.000 0.299 238 V C -1.834 174.377 176.094 0.196 0.000 1.302 238 V CA -0.865 61.512 62.300 0.128 0.000 1.015 238 V CB 2.273 34.158 31.823 0.104 0.000 1.086 238 V HN 0.711 nan 8.190 nan 0.000 0.437 239 Y N 4.062 124.490 120.300 0.213 0.000 2.326 239 Y HA 0.592 5.142 4.550 -0.000 0.000 0.337 239 Y C 0.047 176.082 175.900 0.225 0.000 1.023 239 Y CA -0.169 58.071 58.100 0.234 0.000 1.143 239 Y CB 1.104 39.739 38.460 0.293 0.000 1.183 239 Y HN 0.717 nan 8.280 nan 0.000 0.485 240 c N 5.725 124.188 118.600 -0.228 0.000 2.319 240 c HA 0.247 4.817 4.570 -0.000 0.000 0.335 240 c C -0.365 173.634 174.090 -0.153 0.000 1.274 240 c CA -0.782 55.467 56.329 -0.134 0.000 1.806 240 c CB 0.274 42.605 42.510 -0.298 0.000 2.329 240 c HN 0.752 nan 8.230 nan 0.000 0.524 241 D N 3.683 124.157 120.400 0.123 0.000 2.443 241 D HA 0.286 4.926 4.640 -0.000 0.000 0.221 241 D C 0.486 176.895 176.300 0.181 0.000 1.097 241 D CA -0.332 53.798 54.000 0.217 0.000 0.865 241 D CB 0.702 41.682 40.800 0.301 0.000 1.034 241 D HN 0.337 nan 8.370 nan 0.000 0.511 242 M N 2.742 122.397 119.600 0.092 0.000 2.431 242 M HA 0.159 4.639 4.480 -0.000 0.000 0.237 242 M C 0.294 176.644 176.300 0.083 0.000 1.130 242 M CA 0.154 55.487 55.300 0.054 0.000 1.002 242 M CB -0.654 31.938 32.600 -0.013 0.000 1.524 242 M HN 0.265 nan 8.290 nan 0.000 0.482 243 N N -0.300 118.472 118.700 0.121 0.000 2.564 243 N HA 0.041 4.781 4.740 -0.000 0.000 0.202 243 N C 0.079 175.661 175.510 0.121 0.000 1.052 243 N CA 0.332 53.441 53.050 0.098 0.000 0.872 243 N CB 0.211 38.744 38.487 0.076 0.000 1.303 243 N HN 0.076 nan 8.380 nan 0.000 0.440 244 T N 1.993 116.633 114.554 0.144 0.000 2.934 244 T HA -0.018 4.332 4.350 -0.000 0.000 0.306 244 T C -0.052 174.814 174.700 0.275 0.000 1.042 244 T CA 0.276 62.444 62.100 0.114 0.000 1.145 244 T CB 0.204 69.050 68.868 -0.036 0.000 0.982 244 T HN 0.208 nan 8.240 nan 0.000 0.544 245 E N 2.969 123.286 120.200 0.195 0.000 2.103 245 E HA -0.353 3.997 4.350 -0.000 0.000 0.186 245 E C 0.396 177.155 176.600 0.265 0.000 1.392 245 E CA 0.165 56.717 56.400 0.253 0.000 0.691 245 E CB -1.085 28.842 29.700 0.378 0.000 1.068 245 E HN 0.726 nan 8.360 nan 0.000 0.328 246 N N -2.489 116.295 118.700 0.142 0.000 2.965 246 N HA -0.220 4.520 4.740 -0.000 0.000 0.232 246 N C 0.573 176.112 175.510 0.048 0.000 0.913 246 N CA 1.368 54.454 53.050 0.060 0.000 0.981 246 N CB -1.553 36.934 38.487 -0.000 0.000 1.077 246 N HN 0.810 nan 8.380 nan 0.000 0.589 247 G N -0.983 107.914 108.800 0.161 0.000 2.855 247 G HA2 0.262 4.222 3.960 -0.000 0.000 0.352 247 G HA3 0.262 4.222 3.960 -0.000 0.000 0.352 247 G C 0.720 175.555 174.900 -0.109 0.000 1.415 247 G CA 1.014 46.191 45.100 0.128 0.000 0.871 247 G HN 1.428 nan 8.290 nan 0.000 0.543 248 G N -2.599 106.135 108.800 -0.110 0.000 2.144 248 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.218 248 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.218 248 G C 0.283 175.026 174.900 -0.261 0.000 0.988 248 G CA 0.758 45.722 45.100 -0.227 0.000 0.659 248 G HN 1.504 nan 8.290 nan 0.000 0.522 249 W N 0.978 122.280 121.300 0.003 0.000 2.316 249 W HA 0.598 5.258 4.660 -0.000 0.000 0.311 249 W C 0.484 177.021 176.519 0.030 0.000 1.217 249 W CA -0.314 57.050 57.345 0.031 0.000 1.199 249 W CB 1.179 30.669 29.460 0.049 0.000 1.202 249 W HN 0.010 nan 8.180 nan 0.000 0.528 250 T N 3.392 118.107 114.554 0.269 0.000 2.753 250 T HA 0.244 4.594 4.350 -0.000 0.000 0.297 250 T C -0.065 174.773 174.700 0.229 0.000 0.981 250 T CA -0.631 61.587 62.100 0.196 0.000 0.956 250 T CB 0.300 69.240 68.868 0.120 0.000 0.936 250 T HN 0.087 nan 8.240 nan 0.000 0.463 251 V N 6.130 126.202 119.914 0.264 0.000 2.493 251 V HA 0.073 4.193 4.120 -0.000 0.000 0.292 251 V C 1.515 177.638 176.094 0.047 0.000 1.016 251 V CA 0.378 62.780 62.300 0.169 0.000 1.097 251 V CB -0.208 31.763 31.823 0.247 0.000 0.947 251 V HN 0.898 nan 8.190 nan 0.000 0.479 252 I N 0.827 121.336 120.570 -0.102 0.000 4.035 252 I HA 0.393 4.563 4.170 -0.000 0.000 0.321 252 I C 0.607 176.422 176.117 -0.503 0.000 1.289 252 I CA 0.473 61.622 61.300 -0.251 0.000 1.236 252 I CB 0.510 38.401 38.000 -0.182 0.000 1.076 252 I HN 0.582 nan 8.210 nan 0.000 0.418 253 Q N 1.960 121.541 119.800 -0.365 0.000 2.353 253 Q HA 0.418 4.758 4.340 -0.000 0.000 0.275 253 Q C -2.056 173.817 176.000 -0.212 0.000 1.029 253 Q CA -0.462 55.226 55.803 -0.192 0.000 0.848 253 Q CB 2.795 31.666 28.738 0.221 0.000 1.390 253 Q HN 0.394 nan 8.270 nan 0.000 0.401 254 N N 1.549 120.145 118.700 -0.173 0.000 2.406 254 N HA 0.451 5.191 4.740 -0.000 0.000 0.283 254 N C -1.955 173.500 175.510 -0.092 0.000 1.074 254 N CA -0.379 52.587 53.050 -0.141 0.000 0.916 254 N CB 1.238 39.623 38.487 -0.170 0.000 1.639 254 N HN 0.420 nan 8.380 nan 0.000 0.485 255 R N 2.319 122.745 120.500 -0.123 0.000 2.532 255 R HA 0.383 4.723 4.340 -0.000 0.000 0.297 255 R C -0.151 176.078 176.300 -0.119 0.000 0.984 255 R CA -0.415 55.598 56.100 -0.146 0.000 0.884 255 R CB 1.465 31.681 30.300 -0.141 0.000 1.182 255 R HN 0.902 nan 8.270 nan 0.000 0.442 256 Q N -0.407 119.284 119.800 -0.183 0.000 2.353 256 Q HA 0.117 4.457 4.340 -0.000 0.000 0.226 256 Q C -0.504 175.361 176.000 -0.225 0.000 0.741 256 Q CA -0.045 55.663 55.803 -0.158 0.000 0.934 256 Q CB 0.705 29.373 28.738 -0.117 0.000 1.292 256 Q HN 0.511 nan 8.270 nan 0.000 0.481 257 D N 0.479 120.668 120.400 -0.352 0.000 2.855 257 D HA 0.430 5.070 4.640 -0.000 0.000 0.231 257 D C 0.430 176.218 176.300 -0.853 0.000 1.225 257 D CA -0.104 53.707 54.000 -0.315 0.000 1.074 257 D CB 0.010 40.795 40.800 -0.025 0.000 1.235 257 D HN 0.066 nan 8.370 nan 0.000 0.635 258 G N -1.276 107.343 108.800 -0.302 0.000 3.993 258 G HA2 0.199 4.159 3.960 -0.000 0.000 0.294 258 G HA3 0.199 4.159 3.960 -0.000 0.000 0.294 258 G C 0.831 175.723 174.900 -0.013 0.000 1.043 258 G CA 0.305 45.269 45.100 -0.227 0.000 0.839 258 G HN 0.435 nan 8.290 nan 0.000 0.516 259 S N -0.591 115.100 115.700 -0.016 0.000 2.440 259 S HA 0.009 4.479 4.470 -0.000 0.000 0.238 259 S C 0.780 175.437 174.600 0.095 0.000 1.010 259 S CA 0.620 58.850 58.200 0.050 0.000 0.972 259 S CB 0.010 63.237 63.200 0.045 0.000 0.774 259 S HN 0.055 nan 8.310 nan 0.000 0.501 260 V N 2.027 122.036 119.914 0.158 0.000 2.680 260 V HA 0.409 4.529 4.120 -0.000 0.000 0.309 260 V C -0.727 175.525 176.094 0.262 0.000 1.052 260 V CA -1.067 61.361 62.300 0.214 0.000 0.908 260 V CB 1.832 33.839 31.823 0.306 0.000 1.001 260 V HN 0.258 nan 8.190 nan 0.000 0.431 261 D N 2.445 122.908 120.400 0.105 0.000 2.338 261 D HA 0.175 4.814 4.640 -0.000 0.000 0.255 261 D C 0.167 176.433 176.300 -0.058 0.000 1.237 261 D CA 0.080 54.113 54.000 0.055 0.000 0.883 261 D CB 0.830 41.601 40.800 -0.048 0.000 1.087 261 D HN 0.367 nan 8.370 nan 0.000 0.485 262 F N 1.647 121.636 119.950 0.066 0.000 2.765 262 F HA 0.257 4.784 4.527 -0.000 0.000 0.302 262 F C 1.905 177.767 175.800 0.104 0.000 1.111 262 F CA -0.112 57.970 58.000 0.137 0.000 1.359 262 F CB 0.598 39.768 39.000 0.283 0.000 1.097 262 F HN 0.443 nan 8.300 nan 0.000 0.577 263 G N 1.990 110.878 108.800 0.148 0.000 2.770 263 G HA2 0.419 4.379 3.960 -0.000 0.000 0.307 263 G HA3 0.419 4.379 3.960 -0.000 0.000 0.307 263 G C 0.116 175.144 174.900 0.213 0.000 0.863 263 G CA -0.403 44.836 45.100 0.231 0.000 1.595 263 G HN 0.071 nan 8.290 nan 0.000 0.496 264 R N 1.147 121.744 120.500 0.162 0.000 2.912 264 R HA 0.461 4.801 4.340 -0.000 0.000 0.262 264 R C -0.198 176.124 176.300 0.036 0.000 1.057 264 R CA -0.969 55.109 56.100 -0.036 0.000 0.981 264 R CB 2.205 32.135 30.300 -0.617 0.000 1.201 264 R HN 0.291 nan 8.270 nan 0.000 0.484 265 K N 0.250 120.581 120.400 -0.114 0.000 2.155 265 K HA 0.071 4.391 4.320 -0.000 0.000 0.237 265 K C 0.966 177.661 176.600 0.160 0.000 1.040 265 K CA -0.599 55.598 56.287 -0.149 0.000 0.912 265 K CB 0.661 33.066 32.500 -0.158 0.000 1.137 265 K HN 0.519 nan 8.250 nan 0.000 0.498 266 W N 1.709 123.022 121.300 0.021 0.000 2.302 266 W HA -0.323 4.337 4.660 -0.000 0.000 0.320 266 W C 1.366 177.990 176.519 0.175 0.000 1.241 266 W CA 2.512 59.945 57.345 0.147 0.000 1.264 266 W CB -0.219 29.299 29.460 0.096 0.000 1.154 266 W HN 0.760 nan 8.180 nan 0.000 0.483 267 D N -0.821 119.729 120.400 0.250 0.000 2.117 267 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 267 D C -0.776 175.560 176.300 0.060 0.000 0.987 267 D CA 1.753 55.836 54.000 0.139 0.000 0.829 267 D CB -1.131 39.759 40.800 0.149 0.000 0.961 267 D HN 0.013 nan 8.370 nan 0.000 0.460 268 P HA -0.115 nan 4.420 nan 0.000 0.217 268 P C 0.701 178.087 177.300 0.143 0.000 1.150 268 P CA 1.011 64.128 63.100 0.028 0.000 0.832 268 P CB -0.079 31.526 31.700 -0.158 0.000 0.787 269 Y N 0.024 120.369 120.300 0.075 0.000 2.439 269 Y HA -0.083 4.467 4.550 -0.000 0.000 0.292 269 Y C 2.370 178.157 175.900 -0.188 0.000 1.130 269 Y CA 1.163 59.267 58.100 0.006 0.000 1.254 269 Y CB -0.381 37.980 38.460 -0.165 0.000 1.000 269 Y HN -0.093 nan 8.280 nan 0.000 0.554 270 K N -0.350 119.969 120.400 -0.135 0.000 2.137 270 K HA -0.118 4.202 4.320 -0.000 0.000 0.202 270 K C 1.543 178.098 176.600 -0.074 0.000 1.052 270 K CA 1.077 57.234 56.287 -0.217 0.000 0.961 270 K CB 0.145 32.566 32.500 -0.132 0.000 0.741 270 K HN 0.205 nan 8.250 nan 0.000 0.452 271 Q N 0.026 119.825 119.800 -0.002 0.000 2.250 271 Q HA 0.144 4.484 4.340 -0.000 0.000 0.200 271 Q C 0.469 176.466 176.000 -0.004 0.000 0.941 271 Q CA 0.955 56.757 55.803 -0.003 0.000 0.872 271 Q CB 0.904 29.655 28.738 0.022 0.000 0.965 271 Q HN 0.489 nan 8.270 nan 0.000 0.480 272 G N 1.499 110.347 108.800 0.080 0.000 2.784 272 G HA2 0.012 3.972 3.960 -0.000 0.000 0.686 272 G HA3 0.012 3.972 3.960 -0.000 0.000 0.686 272 G C -0.869 174.096 174.900 0.109 0.000 1.156 272 G CA -0.445 44.681 45.100 0.044 0.000 0.757 272 G HN 0.204 nan 8.290 nan 0.000 0.642 273 F N -0.292 119.669 119.950 0.020 0.000 2.668 273 F HA 0.958 5.485 4.527 -0.000 0.000 0.309 273 F C 0.596 176.392 175.800 -0.006 0.000 1.117 273 F CA -0.268 57.697 58.000 -0.060 0.000 0.951 273 F CB 1.400 40.279 39.000 -0.202 0.000 1.323 273 F HN 2.438 nan 8.300 nan 0.000 0.451 274 G N 1.492 110.432 108.800 0.233 0.000 2.409 274 G HA2 0.077 4.037 3.960 -0.000 0.000 0.421 274 G HA3 0.077 4.037 3.960 -0.000 0.000 0.421 274 G C -2.259 172.703 174.900 0.102 0.000 1.259 274 G CA -1.049 44.169 45.100 0.197 0.000 1.011 274 G HN 0.931 nan 8.290 nan 0.000 0.497 275 N N 0.181 118.948 118.700 0.111 0.000 2.417 275 N HA 0.447 5.187 4.740 -0.000 0.000 0.274 275 N C 1.273 176.734 175.510 -0.083 0.000 0.987 275 N CA -0.221 52.839 53.050 0.015 0.000 0.912 275 N CB 2.091 40.608 38.487 0.049 0.000 1.177 275 N HN 0.369 nan 8.380 nan 0.000 0.490 276 V N 0.831 120.563 119.914 -0.302 0.000 2.346 276 V HA 0.072 4.192 4.120 -0.000 0.000 0.244 276 V C 0.985 177.020 176.094 -0.099 0.000 1.037 276 V CA 1.490 63.441 62.300 -0.583 0.000 1.029 276 V CB -0.307 31.217 31.823 -0.499 0.000 0.663 276 V HN 0.796 nan 8.190 nan 0.000 0.454 277 A N -0.680 122.141 122.820 0.002 0.000 2.594 277 A HA 0.753 5.072 4.320 -0.000 0.000 0.291 277 A C -0.330 177.290 177.584 0.060 0.000 1.105 277 A CA 0.224 52.328 52.037 0.111 0.000 0.694 277 A CB 1.828 20.968 19.000 0.233 0.000 1.291 277 A HN 0.320 nan 8.150 nan 0.000 0.410 278 T N -1.239 113.354 114.554 0.065 0.000 2.883 278 T HA 0.646 4.996 4.350 -0.000 0.000 0.296 278 T C -0.520 174.194 174.700 0.023 0.000 1.117 278 T CA -0.828 61.291 62.100 0.031 0.000 1.006 278 T CB 1.048 69.927 68.868 0.017 0.000 1.191 278 T HN 0.572 nan 8.240 nan 0.000 0.508 279 N N 0.503 119.196 118.700 -0.011 0.000 2.513 279 N HA 0.559 5.299 4.740 -0.000 0.000 0.274 279 N C -0.578 174.892 175.510 -0.066 0.000 1.189 279 N CA -0.345 52.671 53.050 -0.057 0.000 0.975 279 N CB 1.398 39.846 38.487 -0.065 0.000 1.157 279 N HN 0.807 nan 8.380 nan 0.000 0.465 280 T N -0.064 114.417 114.554 -0.121 0.000 2.893 280 T HA 0.244 4.594 4.350 -0.000 0.000 0.293 280 T C -1.471 173.156 174.700 -0.121 0.000 1.027 280 T CA -0.666 61.377 62.100 -0.095 0.000 0.988 280 T CB 0.366 69.193 68.868 -0.068 0.000 1.043 280 T HN 0.564 nan 8.240 nan 0.000 0.461 281 D N 2.847 123.202 120.400 -0.074 0.000 2.735 281 D HA -0.142 4.497 4.640 -0.000 0.000 0.235 281 D C 1.083 177.334 176.300 -0.081 0.000 1.175 281 D CA 1.936 55.897 54.000 -0.065 0.000 0.683 281 D CB -1.425 39.341 40.800 -0.056 0.000 1.008 281 D HN 1.345 nan 8.370 nan 0.000 0.416 282 G N -0.240 108.516 108.800 -0.074 0.000 2.416 282 G HA2 -0.382 3.578 3.960 -0.000 0.000 0.301 282 G HA3 -0.382 3.578 3.960 -0.000 0.000 0.301 282 G C 0.465 175.305 174.900 -0.100 0.000 0.985 282 G CA 0.661 45.718 45.100 -0.071 0.000 0.934 282 G HN 0.361 nan 8.290 nan 0.000 0.513 283 K N 0.113 120.411 120.400 -0.170 0.000 2.087 283 K HA 0.224 4.544 4.320 -0.000 0.000 0.255 283 K C 1.554 178.027 176.600 -0.213 0.000 0.988 283 K CA -0.416 55.717 56.287 -0.257 0.000 0.915 283 K CB 0.666 32.831 32.500 -0.557 0.000 1.043 283 K HN 0.324 nan 8.250 nan 0.000 0.457 284 N N 0.758 119.377 118.700 -0.135 0.000 2.457 284 N HA -0.118 4.622 4.740 -0.000 0.000 0.180 284 N C 0.377 175.898 175.510 0.019 0.000 1.050 284 N CA 0.818 53.852 53.050 -0.028 0.000 0.906 284 N CB -0.337 38.173 38.487 0.039 0.000 0.968 284 N HN 0.548 nan 8.380 nan 0.000 0.445 285 Y N -1.292 118.992 120.300 -0.027 0.000 2.602 285 Y HA 0.673 5.223 4.550 -0.000 0.000 0.330 285 Y C -0.530 175.360 175.900 -0.016 0.000 1.114 285 Y CA -1.952 56.124 58.100 -0.040 0.000 1.182 285 Y CB 0.633 39.051 38.460 -0.069 0.000 1.305 285 Y HN -0.161 nan 8.280 nan 0.000 0.502 286 c N 2.512 121.229 118.600 0.196 0.000 2.176 286 c HA 0.468 5.038 4.570 -0.000 0.000 0.329 286 c C 1.444 175.714 174.090 0.301 0.000 1.113 286 c CA 0.033 56.447 56.329 0.142 0.000 1.562 286 c CB -0.425 42.152 42.510 0.111 0.000 2.040 286 c HN 1.135 nan 8.230 nan 0.000 0.460 287 G N 2.507 111.480 108.800 0.289 0.000 2.939 287 G HA2 0.213 4.172 3.960 -0.000 0.000 0.210 287 G HA3 0.213 4.172 3.960 -0.000 0.000 0.210 287 G C 0.369 175.526 174.900 0.428 0.000 1.160 287 G CA 0.247 45.598 45.100 0.417 0.000 0.770 287 G HN 0.623 nan 8.290 nan 0.000 0.543 288 L N 1.662 123.064 121.223 0.297 0.000 2.334 288 L HA 0.418 4.758 4.340 -0.000 0.000 0.276 288 L C -2.185 174.671 176.870 -0.023 0.000 1.014 288 L CA -2.321 52.612 54.840 0.154 0.000 0.815 288 L CB 2.651 44.741 42.059 0.052 0.000 1.268 288 L HN -0.106 nan 8.230 nan 0.000 0.428 289 P HA 0.203 nan 4.420 nan 0.000 0.277 289 P C -0.525 176.677 177.300 -0.163 0.000 1.240 289 P CA -0.157 62.569 63.100 -0.624 0.000 0.798 289 P CB 1.720 32.788 31.700 -1.052 0.000 0.979 290 G N 1.343 110.146 108.800 0.005 0.000 2.753 290 G HA2 0.343 4.302 3.960 -0.000 0.000 0.285 290 G HA3 0.343 4.302 3.960 -0.000 0.000 0.285 290 G C -0.841 174.170 174.900 0.184 0.000 1.344 290 G CA -0.660 44.484 45.100 0.073 0.000 1.050 290 G HN 0.455 nan 8.290 nan 0.000 0.532 291 E N -0.277 120.043 120.200 0.200 0.000 2.227 291 E HA 0.472 4.822 4.350 -0.000 0.000 0.282 291 E C -1.254 175.623 176.600 0.463 0.000 1.015 291 E CA -0.100 56.469 56.400 0.281 0.000 0.823 291 E CB 1.445 31.313 29.700 0.281 0.000 1.081 291 E HN 0.513 nan 8.360 nan 0.000 0.396 292 Y N -0.040 120.422 120.300 0.270 0.000 2.713 292 Y HA 0.458 5.008 4.550 -0.000 0.000 0.335 292 Y C -2.054 173.937 175.900 0.152 0.000 1.222 292 Y CA -1.430 56.744 58.100 0.123 0.000 1.061 292 Y CB 1.143 39.613 38.460 0.016 0.000 1.314 292 Y HN 0.600 nan 8.280 nan 0.000 0.453 293 W N 5.172 126.261 121.300 -0.352 0.000 2.499 293 W HA 0.354 5.014 4.660 -0.000 0.000 0.320 293 W C -0.475 175.919 176.519 -0.209 0.000 1.010 293 W CA -1.004 56.077 57.345 -0.439 0.000 1.267 293 W CB 2.152 30.998 29.460 -1.024 0.000 1.316 293 W HN 0.892 nan 8.180 nan 0.000 0.431 294 L N 5.374 126.323 121.223 -0.456 0.000 2.129 294 L HA 0.085 4.425 4.340 -0.000 0.000 0.212 294 L C 0.904 177.587 176.870 -0.313 0.000 1.087 294 L CA 2.726 57.449 54.840 -0.195 0.000 0.757 294 L CB -0.676 41.303 42.059 -0.134 0.000 0.896 294 L HN 0.688 nan 8.230 nan 0.000 0.434 295 G N -1.558 106.902 108.800 -0.567 0.000 3.226 295 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.685 295 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.685 295 G C 0.182 174.919 174.900 -0.273 0.000 1.207 295 G CA -0.048 44.927 45.100 -0.209 0.000 0.877 295 G HN 0.308 nan 8.290 nan 0.000 0.585 296 N N 0.609 119.154 118.700 -0.258 0.000 2.094 296 N HA -0.170 4.570 4.740 -0.000 0.000 0.191 296 N C 1.474 176.745 175.510 -0.399 0.000 1.023 296 N CA 1.534 54.204 53.050 -0.634 0.000 0.857 296 N CB -0.000 37.446 38.487 -1.736 0.000 1.013 296 N HN 0.599 nan 8.380 nan 0.000 0.426 297 D N 1.015 121.297 120.400 -0.196 0.000 2.117 297 D HA -0.103 4.537 4.640 -0.000 0.000 0.197 297 D C 1.771 178.039 176.300 -0.054 0.000 0.987 297 D CA 1.126 55.129 54.000 0.005 0.000 0.829 297 D CB -0.083 40.732 40.800 0.025 0.000 0.961 297 D HN 0.296 nan 8.370 nan 0.000 0.460 298 K N 0.320 120.635 120.400 -0.142 0.000 2.026 298 K HA -0.044 4.275 4.320 -0.000 0.000 0.208 298 K C 2.371 178.932 176.600 -0.064 0.000 1.048 298 K CA 0.640 56.844 56.287 -0.139 0.000 0.929 298 K CB -0.061 32.266 32.500 -0.289 0.000 0.713 298 K HN 0.168 nan 8.250 nan 0.000 0.439 299 I N 0.708 121.205 120.570 -0.122 0.000 2.179 299 I HA -0.293 3.877 4.170 -0.000 0.000 0.242 299 I C 2.679 178.754 176.117 -0.071 0.000 1.088 299 I CA 1.040 62.284 61.300 -0.093 0.000 1.357 299 I CB -0.377 37.541 38.000 -0.137 0.000 1.051 299 I HN 0.172 nan 8.210 nan 0.000 0.409 300 S N 0.152 115.827 115.700 -0.043 0.000 2.383 300 S HA -0.267 4.203 4.470 -0.000 0.000 0.229 300 S C 2.086 176.677 174.600 -0.016 0.000 1.030 300 S CA 1.564 59.762 58.200 -0.003 0.000 1.002 300 S CB -0.256 63.022 63.200 0.129 0.000 0.829 300 S HN 0.409 nan 8.310 nan 0.000 0.467 301 Q N 0.341 120.143 119.800 0.003 0.000 2.123 301 Q HA 0.006 4.346 4.340 -0.000 0.000 0.199 301 Q C 2.160 178.163 176.000 0.004 0.000 0.966 301 Q CA 1.159 56.970 55.803 0.013 0.000 0.845 301 Q CB -0.277 28.482 28.738 0.034 0.000 0.907 301 Q HN 0.616 nan 8.270 nan 0.000 0.439 302 L N 0.353 121.580 121.223 0.006 0.000 2.044 302 L HA -0.143 4.197 4.340 -0.000 0.000 0.205 302 L C 2.711 179.561 176.870 -0.035 0.000 1.075 302 L CA 1.761 56.604 54.840 0.005 0.000 0.747 302 L CB -0.831 41.250 42.059 0.036 0.000 0.903 302 L HN 0.288 nan 8.230 nan 0.000 0.435 303 T N -2.263 112.238 114.554 -0.088 0.000 2.833 303 T HA -0.210 4.140 4.350 -0.000 0.000 0.269 303 T C 1.904 176.537 174.700 -0.112 0.000 1.054 303 T CA 1.011 63.020 62.100 -0.151 0.000 1.135 303 T CB -0.315 68.322 68.868 -0.384 0.000 0.869 303 T HN 0.297 nan 8.240 nan 0.000 0.466 304 R N 0.015 120.465 120.500 -0.083 0.000 2.275 304 R HA 0.343 4.683 4.340 -0.000 0.000 0.199 304 R C 2.489 178.765 176.300 -0.040 0.000 0.989 304 R CA 0.394 56.460 56.100 -0.057 0.000 1.016 304 R CB -0.337 29.941 30.300 -0.038 0.000 0.918 304 R HN 0.414 nan 8.270 nan 0.000 0.473 305 M N 0.159 119.737 119.600 -0.036 0.000 2.202 305 M HA -0.079 4.401 4.480 -0.000 0.000 0.262 305 M C 0.862 177.135 176.300 -0.045 0.000 1.063 305 M CA 1.318 56.598 55.300 -0.033 0.000 1.097 305 M CB 0.098 32.679 32.600 -0.032 0.000 1.382 305 M HN 0.292 nan 8.290 nan 0.000 0.413 306 G N -0.957 107.812 108.800 -0.053 0.000 2.328 306 G HA2 0.262 4.222 3.960 -0.000 0.000 0.295 306 G HA3 0.262 4.222 3.960 -0.000 0.000 0.295 306 G C -3.080 171.791 174.900 -0.048 0.000 1.413 306 G CA -1.104 43.961 45.100 -0.058 0.000 0.817 306 G HN -0.143 nan 8.290 nan 0.000 0.546 307 P HA 0.213 nan 4.420 nan 0.000 0.258 307 P C -0.307 177.023 177.300 0.049 0.000 1.172 307 P CA 0.671 63.783 63.100 0.020 0.000 0.762 307 P CB 0.448 32.216 31.700 0.113 0.000 0.764 308 T N 2.942 117.519 114.554 0.039 0.000 2.824 308 T HA 0.350 4.700 4.350 -0.000 0.000 0.282 308 T C 0.019 174.813 174.700 0.157 0.000 0.993 308 T CA -0.754 61.403 62.100 0.096 0.000 0.967 308 T CB 1.527 70.438 68.868 0.072 0.000 0.960 308 T HN 0.412 nan 8.240 nan 0.000 0.441 309 E N 2.256 122.595 120.200 0.232 0.000 2.222 309 E HA 0.688 5.038 4.350 -0.000 0.000 0.272 309 E C -1.129 175.625 176.600 0.257 0.000 0.982 309 E CA -1.106 55.445 56.400 0.253 0.000 0.842 309 E CB 1.496 31.458 29.700 0.436 0.000 1.144 309 E HN 0.348 nan 8.360 nan 0.000 0.397 310 L N 2.823 124.096 121.223 0.084 0.000 2.356 310 L HA 0.459 4.799 4.340 -0.000 0.000 0.277 310 L C -1.826 174.908 176.870 -0.227 0.000 0.996 310 L CA -0.961 53.858 54.840 -0.036 0.000 0.822 310 L CB 1.748 43.574 42.059 -0.388 0.000 1.256 310 L HN 0.673 nan 8.230 nan 0.000 0.413 311 L N 6.450 127.521 121.223 -0.253 0.000 2.316 311 L HA 0.630 4.969 4.340 -0.000 0.000 0.280 311 L C -1.236 175.452 176.870 -0.303 0.000 1.006 311 L CA -0.089 54.489 54.840 -0.437 0.000 0.836 311 L CB 1.088 42.606 42.059 -0.903 0.000 1.221 311 L HN 0.597 nan 8.230 nan 0.000 0.418 312 I N 4.578 125.015 120.570 -0.222 0.000 2.321 312 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 312 I C -0.272 175.638 176.117 -0.345 0.000 0.998 312 I CA -0.400 60.763 61.300 -0.229 0.000 1.227 312 I CB 1.352 39.252 38.000 -0.166 0.000 1.368 312 I HN 0.622 nan 8.210 nan 0.000 0.466 313 E N 7.754 127.764 120.200 -0.317 0.000 2.238 313 E HA 0.694 5.044 4.350 -0.000 0.000 0.267 313 E C -0.767 175.651 176.600 -0.304 0.000 0.887 313 E CA -0.784 55.417 56.400 -0.331 0.000 0.769 313 E CB 2.475 32.008 29.700 -0.277 0.000 1.187 313 E HN 0.518 nan 8.360 nan 0.000 0.416 314 M N 0.162 119.558 119.600 -0.339 0.000 2.622 314 M HA 0.616 5.096 4.480 -0.000 0.000 0.276 314 M C -1.471 174.726 176.300 -0.173 0.000 1.265 314 M CA -0.833 54.330 55.300 -0.228 0.000 0.850 314 M CB 2.690 35.163 32.600 -0.211 0.000 1.720 314 M HN 0.435 nan 8.290 nan 0.000 0.465 315 E N 1.818 122.010 120.200 -0.015 0.000 2.304 315 E HA 0.311 4.661 4.350 -0.000 0.000 0.277 315 E C -1.824 174.878 176.600 0.171 0.000 0.898 315 E CA -0.578 55.862 56.400 0.066 0.000 0.764 315 E CB 2.241 31.905 29.700 -0.060 0.000 1.216 315 E HN 0.811 nan 8.360 nan 0.000 0.419 316 D N 1.987 122.598 120.400 0.351 0.000 2.433 316 D HA 0.032 4.672 4.640 -0.000 0.000 0.255 316 D C 0.453 176.831 176.300 0.130 0.000 1.226 316 D CA -0.286 53.902 54.000 0.313 0.000 1.015 316 D CB 0.284 41.149 40.800 0.109 0.000 1.091 316 D HN 0.541 nan 8.370 nan 0.000 0.527 317 W N -0.729 120.680 121.300 0.182 0.000 3.077 317 W HA 0.116 4.776 4.660 -0.000 0.000 0.245 317 W C 1.714 178.262 176.519 0.048 0.000 1.316 317 W CA -0.119 57.249 57.345 0.038 0.000 1.537 317 W CB 0.044 29.468 29.460 -0.060 0.000 1.131 317 W HN 0.201 nan 8.180 nan 0.000 0.695 318 K N -0.879 119.658 120.400 0.229 0.000 2.128 318 K HA 0.212 4.532 4.320 -0.000 0.000 0.202 318 K C 1.772 178.429 176.600 0.096 0.000 1.050 318 K CA 1.429 57.804 56.287 0.145 0.000 0.966 318 K CB -0.243 32.318 32.500 0.102 0.000 0.759 318 K HN 0.134 nan 8.250 nan 0.000 0.454 319 G N 1.181 110.032 108.800 0.085 0.000 2.870 319 G HA2 -0.110 3.850 3.960 -0.000 0.000 0.216 319 G HA3 -0.110 3.850 3.960 -0.000 0.000 0.216 319 G C -0.547 174.395 174.900 0.070 0.000 0.973 319 G CA -0.398 44.732 45.100 0.051 0.000 0.807 319 G HN 0.139 nan 8.290 nan 0.000 0.573 320 D N 1.076 121.557 120.400 0.135 0.000 2.344 320 D HA 0.529 5.169 4.640 -0.000 0.000 0.244 320 D C 0.299 176.712 176.300 0.187 0.000 1.134 320 D CA 0.437 54.546 54.000 0.182 0.000 0.930 320 D CB 1.167 42.142 40.800 0.292 0.000 1.175 320 D HN 0.296 nan 8.370 nan 0.000 0.437 321 K N -0.095 120.324 120.400 0.032 0.000 2.426 321 K HA 0.629 4.949 4.320 -0.000 0.000 0.251 321 K C -0.930 175.425 176.600 -0.407 0.000 0.941 321 K CA -0.983 55.199 56.287 -0.176 0.000 0.808 321 K CB 2.671 35.084 32.500 -0.146 0.000 1.265 321 K HN 0.309 nan 8.250 nan 0.000 0.432 322 V N -1.271 118.236 119.914 -0.678 0.000 3.087 322 V HA 0.686 4.805 4.120 -0.000 0.000 0.306 322 V C -1.591 174.139 176.094 -0.606 0.000 1.187 322 V CA -1.143 60.712 62.300 -0.742 0.000 0.999 322 V CB 1.778 32.843 31.823 -1.264 0.000 1.049 322 V HN 0.831 nan 8.190 nan 0.000 0.431 323 K N 2.110 122.229 120.400 -0.468 0.000 2.395 323 K HA 1.014 5.334 4.320 -0.000 0.000 0.247 323 K C -0.738 175.654 176.600 -0.347 0.000 0.973 323 K CA -0.430 55.617 56.287 -0.399 0.000 0.828 323 K CB 2.418 34.742 32.500 -0.294 0.000 1.272 323 K HN 1.482 nan 8.250 nan 0.000 0.439 324 A N 1.392 124.035 122.820 -0.294 0.000 2.359 324 A HA 0.478 4.798 4.320 -0.000 0.000 0.303 324 A C -1.666 175.835 177.584 -0.138 0.000 1.066 324 A CA -0.619 51.337 52.037 -0.135 0.000 0.730 324 A CB 0.825 19.851 19.000 0.042 0.000 1.211 324 A HN 0.734 nan 8.150 nan 0.000 0.439 325 H N 1.683 120.526 119.070 -0.378 0.000 2.538 325 H HA 0.570 5.126 4.556 -0.000 0.000 0.353 325 H C -1.960 173.128 175.328 -0.401 0.000 1.109 325 H CA -0.227 55.662 56.048 -0.264 0.000 1.192 325 H CB 1.320 30.955 29.762 -0.212 0.000 1.555 325 H HN 0.632 nan 8.280 nan 0.000 0.518 326 Y N 2.066 122.321 120.300 -0.075 0.000 2.332 326 Y HA 0.208 4.758 4.550 -0.000 0.000 0.326 326 Y C 1.265 177.182 175.900 0.029 0.000 0.978 326 Y CA -0.401 57.723 58.100 0.041 0.000 1.205 326 Y CB 2.154 40.611 38.460 -0.006 0.000 1.131 326 Y HN 0.877 nan 8.280 nan 0.000 0.462 327 G N 2.034 110.945 108.800 0.184 0.000 2.498 327 G HA2 0.153 4.113 3.960 -0.000 0.000 0.219 327 G HA3 0.153 4.113 3.960 -0.000 0.000 0.219 327 G C 0.554 175.279 174.900 -0.292 0.000 1.119 327 G CA 0.711 45.812 45.100 0.002 0.000 0.766 327 G HN 0.802 nan 8.290 nan 0.000 0.552 328 G N -0.901 107.855 108.800 -0.072 0.000 2.687 328 G HA2 0.514 4.474 3.960 -0.000 0.000 0.301 328 G HA3 0.514 4.474 3.960 -0.000 0.000 0.301 328 G C -2.001 172.973 174.900 0.125 0.000 1.416 328 G CA -0.653 44.404 45.100 -0.072 0.000 1.005 328 G HN 0.120 nan 8.290 nan 0.000 0.509 329 F N 2.392 122.291 119.950 -0.086 0.000 2.588 329 F HA 0.777 5.304 4.527 -0.000 0.000 0.314 329 F C -0.503 175.239 175.800 -0.097 0.000 1.134 329 F CA -0.779 57.158 58.000 -0.105 0.000 0.961 329 F CB 2.304 41.258 39.000 -0.077 0.000 1.239 329 F HN 0.739 nan 8.300 nan 0.000 0.448 330 T N 2.438 116.667 114.554 -0.542 0.000 2.932 330 T HA 0.753 5.103 4.350 -0.000 0.000 0.318 330 T C -1.960 172.384 174.700 -0.593 0.000 1.265 330 T CA -0.828 60.940 62.100 -0.553 0.000 1.036 330 T CB 1.384 70.111 68.868 -0.236 0.000 1.209 330 T HN 0.517 nan 8.240 nan 0.000 0.484 331 V N 2.819 122.466 119.914 -0.444 0.000 2.525 331 V HA 0.467 4.587 4.120 -0.000 0.000 0.299 331 V C -0.381 175.723 176.094 0.015 0.000 1.034 331 V CA -0.938 61.262 62.300 -0.166 0.000 0.863 331 V CB 1.670 33.450 31.823 -0.072 0.000 0.999 331 V HN 0.896 nan 8.190 nan 0.000 0.423 332 Q N 2.759 122.621 119.800 0.103 0.000 2.443 332 Q HA 0.232 4.572 4.340 -0.000 0.000 0.232 332 Q C 0.378 176.480 176.000 0.170 0.000 1.026 332 Q CA -0.209 55.659 55.803 0.108 0.000 0.924 332 Q CB 0.628 29.429 28.738 0.104 0.000 1.256 332 Q HN 0.978 nan 8.270 nan 0.000 0.519 333 N N -0.685 118.071 118.700 0.093 0.000 2.231 333 N HA -0.141 4.599 4.740 -0.000 0.000 0.223 333 N C 0.729 176.130 175.510 -0.182 0.000 1.329 333 N CA 0.267 53.355 53.050 0.064 0.000 0.889 333 N CB 0.382 38.889 38.487 0.034 0.000 1.125 333 N HN 0.712 nan 8.380 nan 0.000 0.447 334 E N -0.403 119.569 120.200 -0.381 0.000 2.130 334 E HA -0.281 4.068 4.350 -0.000 0.000 0.196 334 E C 1.712 178.124 176.600 -0.313 0.000 0.998 334 E CA 1.549 57.487 56.400 -0.771 0.000 0.806 334 E CB -0.451 29.073 29.700 -0.293 0.000 0.738 334 E HN 0.692 nan 8.360 nan 0.000 0.459 335 A N 1.087 123.820 122.820 -0.145 0.000 1.986 335 A HA -0.178 4.141 4.320 -0.000 0.000 0.220 335 A C 1.709 179.240 177.584 -0.089 0.000 1.171 335 A CA 1.499 53.483 52.037 -0.087 0.000 0.640 335 A CB -0.375 18.597 19.000 -0.046 0.000 0.811 335 A HN 0.291 nan 8.150 nan 0.000 0.451 336 N N -0.400 118.261 118.700 -0.065 0.000 2.327 336 N HA 0.109 4.849 4.740 -0.000 0.000 0.231 336 N C -0.539 175.022 175.510 0.085 0.000 1.130 336 N CA 0.103 53.166 53.050 0.021 0.000 0.845 336 N CB 0.299 38.845 38.487 0.098 0.000 1.073 336 N HN 0.347 nan 8.380 nan 0.000 0.496 337 K N 0.037 120.416 120.400 -0.036 0.000 3.012 337 K HA -0.241 4.079 4.320 -0.000 0.000 0.259 337 K C -0.749 176.118 176.600 0.446 0.000 0.989 337 K CA 0.264 56.644 56.287 0.155 0.000 0.728 337 K CB -1.955 30.544 32.500 -0.001 0.000 1.260 337 K HN 0.286 nan 8.250 nan 0.000 0.480 338 Y N -2.248 118.283 120.300 0.384 0.000 3.721 338 Y HA -0.343 4.206 4.550 -0.000 0.000 0.218 338 Y C 0.911 177.150 175.900 0.565 0.000 1.188 338 Y CA 1.301 59.621 58.100 0.368 0.000 1.607 338 Y CB -2.291 36.294 38.460 0.208 0.000 1.496 338 Y HN 0.541 nan 8.280 nan 0.000 0.626 339 Q N 0.726 120.881 119.800 0.590 0.000 2.368 339 Q HA 0.151 4.491 4.340 -0.000 0.000 0.331 339 Q C 0.391 176.499 176.000 0.181 0.000 1.086 339 Q CA 0.351 56.401 55.803 0.412 0.000 1.031 339 Q CB 0.371 29.265 28.738 0.260 0.000 1.125 339 Q HN 0.598 nan 8.270 nan 0.000 0.389 340 I N 2.031 122.561 120.570 -0.067 0.000 2.793 340 I HA 0.464 4.634 4.170 -0.000 0.000 0.313 340 I C -0.740 175.212 176.117 -0.274 0.000 0.998 340 I CA -0.297 60.749 61.300 -0.423 0.000 1.140 340 I CB 1.745 39.023 38.000 -1.202 0.000 1.327 340 I HN 0.630 nan 8.210 nan 0.000 0.491 341 S N 4.272 119.828 115.700 -0.240 0.000 2.563 341 S HA 0.624 5.094 4.470 -0.000 0.000 0.279 341 S C -1.464 173.094 174.600 -0.071 0.000 1.155 341 S CA -0.535 57.578 58.200 -0.145 0.000 0.928 341 S CB 1.258 64.393 63.200 -0.108 0.000 1.107 341 S HN 0.585 nan 8.310 nan 0.000 0.462 342 V N 2.270 122.134 119.914 -0.083 0.000 3.012 342 V HA 0.944 5.064 4.120 -0.000 0.000 0.307 342 V C -0.975 175.157 176.094 0.063 0.000 1.166 342 V CA -0.956 61.312 62.300 -0.054 0.000 0.974 342 V CB 1.650 33.210 31.823 -0.437 0.000 1.040 342 V HN 1.020 nan 8.190 nan 0.000 0.428 343 N N 0.626 119.437 118.700 0.186 0.000 3.039 343 N HA 0.482 5.222 4.740 -0.000 0.000 0.257 343 N C -0.988 174.663 175.510 0.235 0.000 1.497 343 N CA -0.702 52.469 53.050 0.202 0.000 0.861 343 N CB 0.972 39.507 38.487 0.081 0.000 1.479 343 N HN 0.804 nan 8.380 nan 0.000 0.547 344 K N -0.967 119.531 120.400 0.163 0.000 3.619 344 K HA -0.259 4.061 4.320 -0.000 0.000 0.275 344 K C -1.315 175.354 176.600 0.114 0.000 0.993 344 K CA 0.274 56.630 56.287 0.115 0.000 0.787 344 K CB -1.718 30.808 32.500 0.043 0.000 1.431 344 K HN 0.569 nan 8.250 nan 0.000 0.451 345 Y N 1.968 122.255 120.300 -0.022 0.000 2.336 345 Y HA 0.292 4.841 4.550 -0.000 0.000 0.331 345 Y C 0.309 176.137 175.900 -0.121 0.000 1.211 345 Y CA -0.166 57.809 58.100 -0.209 0.000 1.346 345 Y CB 0.853 39.202 38.460 -0.184 0.000 1.271 345 Y HN 0.367 nan 8.280 nan 0.000 0.538 346 R N 3.990 123.763 120.500 -1.212 0.000 2.560 346 R HA 0.609 4.949 4.340 -0.000 0.000 0.267 346 R C -1.599 174.075 176.300 -1.044 0.000 1.150 346 R CA -0.006 55.549 56.100 -0.908 0.000 0.997 346 R CB 1.008 31.072 30.300 -0.393 0.000 1.250 346 R HN 1.079 nan 8.270 nan 0.000 0.433 347 G N 0.348 108.657 108.800 -0.817 0.000 2.315 347 G HA2 0.210 4.170 3.960 -0.000 0.000 0.294 347 G HA3 0.210 4.170 3.960 -0.000 0.000 0.294 347 G C -0.244 174.552 174.900 -0.173 0.000 1.300 347 G CA -0.044 44.790 45.100 -0.442 0.000 0.843 347 G HN 0.596 nan 8.290 nan 0.000 0.527 348 T N -3.224 111.241 114.554 -0.149 0.000 3.043 348 T HA 0.547 4.897 4.350 -0.000 0.000 0.272 348 T C 1.633 176.224 174.700 -0.181 0.000 0.990 348 T CA 1.427 63.455 62.100 -0.120 0.000 0.897 348 T CB 0.942 69.707 68.868 -0.172 0.000 1.111 348 T HN 1.488 nan 8.240 nan 0.000 0.529 349 A N 1.203 123.912 122.820 -0.186 0.000 2.147 349 A HA 0.723 5.043 4.320 -0.000 0.000 0.211 349 A C 1.382 179.093 177.584 0.212 0.000 1.160 349 A CA 0.321 52.182 52.037 -0.293 0.000 0.781 349 A CB -0.461 18.133 19.000 -0.675 0.000 0.842 349 A HN 1.558 nan 8.150 nan 0.000 0.475 350 G N -0.325 108.685 108.800 0.351 0.000 3.233 350 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.686 350 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.686 350 G C -0.386 174.671 174.900 0.261 0.000 1.153 350 G CA -0.172 45.135 45.100 0.345 0.000 0.853 350 G HN 0.468 nan 8.290 nan 0.000 0.582 351 N N 1.356 119.834 118.700 -0.369 0.000 3.127 351 N HA 0.316 5.056 4.740 -0.000 0.000 0.317 351 N C 1.914 177.354 175.510 -0.117 0.000 1.242 351 N CA 0.555 53.198 53.050 -0.678 0.000 1.203 351 N CB -0.144 37.580 38.487 -1.272 0.000 1.462 351 N HN 0.880 nan 8.380 nan 0.000 0.546 352 A N 1.765 124.604 122.820 0.032 0.000 1.940 352 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 352 A C 2.002 179.567 177.584 -0.033 0.000 1.176 352 A CA 0.940 52.883 52.037 -0.156 0.000 0.631 352 A CB -0.267 18.298 19.000 -0.725 0.000 0.814 352 A HN 0.592 nan 8.150 nan 0.000 0.446 353 L N -1.665 119.599 121.223 0.069 0.000 2.056 353 L HA -0.150 4.190 4.340 -0.000 0.000 0.207 353 L C 2.791 179.681 176.870 0.033 0.000 1.078 353 L CA 1.480 56.366 54.840 0.077 0.000 0.749 353 L CB -0.521 41.457 42.059 -0.134 0.000 0.901 353 L HN 0.407 nan 8.230 nan 0.000 0.433 354 M N -0.968 118.672 119.600 0.066 0.000 2.447 354 M HA -0.044 4.436 4.480 -0.000 0.000 0.266 354 M C 1.131 177.420 176.300 -0.017 0.000 1.120 354 M CA 1.077 56.396 55.300 0.032 0.000 1.166 354 M CB -0.029 32.633 32.600 0.103 0.000 1.349 354 M HN 0.134 nan 8.290 nan 0.000 0.463 355 D N 0.022 120.399 120.400 -0.039 0.000 2.367 355 D HA 0.248 4.888 4.640 -0.000 0.000 0.207 355 D C 0.984 177.249 176.300 -0.060 0.000 1.034 355 D CA 0.709 54.678 54.000 -0.052 0.000 0.861 355 D CB 0.446 41.209 40.800 -0.062 0.000 0.943 355 D HN 0.386 nan 8.370 nan 0.000 0.515 356 G N 0.980 109.738 108.800 -0.070 0.000 2.756 356 G HA2 0.029 3.989 3.960 -0.000 0.000 0.678 356 G HA3 0.029 3.989 3.960 -0.000 0.000 0.678 356 G C 0.012 174.871 174.900 -0.067 0.000 1.349 356 G CA -0.560 44.486 45.100 -0.089 0.000 0.847 356 G HN 0.448 nan 8.290 nan 0.000 0.548 357 A N 0.132 122.912 122.820 -0.067 0.000 2.546 357 A HA 0.562 4.881 4.320 -0.000 0.000 0.243 357 A C 1.871 179.446 177.584 -0.014 0.000 1.063 357 A CA 1.421 53.437 52.037 -0.036 0.000 0.757 357 A CB 0.077 19.055 19.000 -0.037 0.000 0.991 357 A HN 2.430 nan 8.150 nan 0.000 0.503 358 S N 1.922 117.630 115.700 0.013 0.000 2.368 358 S HA -0.174 4.296 4.470 -0.000 0.000 0.224 358 S C 1.379 175.993 174.600 0.023 0.000 1.029 358 S CA 1.125 59.339 58.200 0.024 0.000 0.988 358 S CB -0.345 62.886 63.200 0.053 0.000 0.838 358 S HN 0.851 nan 8.310 nan 0.000 0.462 359 Q N 1.818 121.636 119.800 0.030 0.000 2.362 359 Q HA 0.304 4.644 4.340 -0.000 0.000 0.215 359 Q C -0.008 176.003 176.000 0.018 0.000 0.944 359 Q CA 0.176 55.996 55.803 0.027 0.000 0.964 359 Q CB -0.889 27.871 28.738 0.036 0.000 0.998 359 Q HN 0.583 nan 8.270 nan 0.000 0.488 360 L N 0.318 121.546 121.223 0.008 0.000 2.327 360 L HA 0.623 4.963 4.340 -0.000 0.000 0.258 360 L C -0.319 176.549 176.870 -0.003 0.000 1.024 360 L CA -1.018 53.823 54.840 0.001 0.000 0.825 360 L CB 1.975 44.027 42.059 -0.011 0.000 1.386 360 L HN -0.001 nan 8.230 nan 0.000 0.417 361 M N 0.295 119.893 119.600 -0.003 0.000 2.591 361 M HA 0.533 5.013 4.480 -0.000 0.000 0.306 361 M C 0.614 176.909 176.300 -0.009 0.000 1.190 361 M CA -0.358 54.940 55.300 -0.004 0.000 0.889 361 M CB 1.335 33.935 32.600 0.001 0.000 1.728 361 M HN 0.787 nan 8.290 nan 0.000 0.458 362 G N 1.530 110.324 108.800 -0.011 0.000 2.602 362 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.306 362 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.306 362 G C 0.692 175.579 174.900 -0.023 0.000 1.301 362 G CA 0.972 46.064 45.100 -0.014 0.000 0.974 362 G HN 0.960 nan 8.290 nan 0.000 0.547 363 E N 0.151 120.339 120.200 -0.021 0.000 2.233 363 E HA -0.237 4.113 4.350 -0.000 0.000 0.199 363 E C 2.281 178.857 176.600 -0.040 0.000 1.004 363 E CA 1.623 58.004 56.400 -0.032 0.000 0.819 363 E CB -0.181 29.508 29.700 -0.019 0.000 0.738 363 E HN 0.473 nan 8.360 nan 0.000 0.478 364 N N 0.430 119.115 118.700 -0.025 0.000 2.080 364 N HA -0.171 4.569 4.740 -0.000 0.000 0.189 364 N C 1.866 177.347 175.510 -0.048 0.000 1.036 364 N CA 0.998 54.032 53.050 -0.025 0.000 0.846 364 N CB -0.475 38.009 38.487 -0.006 0.000 1.015 364 N HN 0.215 nan 8.380 nan 0.000 0.423 365 R N 0.950 121.424 120.500 -0.043 0.000 2.075 365 R HA -0.088 4.252 4.340 -0.000 0.000 0.232 365 R C 2.001 178.255 176.300 -0.077 0.000 1.126 365 R CA 1.861 57.928 56.100 -0.054 0.000 0.963 365 R CB -0.356 29.922 30.300 -0.037 0.000 0.858 365 R HN 0.384 nan 8.270 nan 0.000 0.435 366 T N -0.413 114.096 114.554 -0.074 0.000 2.821 366 T HA -0.169 4.180 4.350 -0.000 0.000 0.267 366 T C 1.983 176.606 174.700 -0.129 0.000 1.046 366 T CA 1.374 63.419 62.100 -0.091 0.000 1.139 366 T CB -0.377 68.447 68.868 -0.074 0.000 0.871 366 T HN 0.465 nan 8.240 nan 0.000 0.454 367 M N 1.944 121.459 119.600 -0.141 0.000 2.700 367 M HA 0.113 4.593 4.480 -0.000 0.000 0.249 367 M C 1.422 177.591 176.300 -0.219 0.000 1.082 367 M CA 1.318 56.498 55.300 -0.200 0.000 1.077 367 M CB -0.905 31.555 32.600 -0.233 0.000 1.477 367 M HN 0.325 nan 8.290 nan 0.000 0.529 368 T N -1.909 112.525 114.554 -0.199 0.000 3.129 368 T HA 0.454 4.804 4.350 -0.000 0.000 0.267 368 T C 0.378 174.864 174.700 -0.358 0.000 1.018 368 T CA -0.489 61.460 62.100 -0.252 0.000 0.903 368 T CB -0.275 68.482 68.868 -0.186 0.000 1.067 368 T HN 0.352 nan 8.240 nan 0.000 0.549 369 I N 2.269 122.671 120.570 -0.281 0.000 2.529 369 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 369 I C 1.497 177.421 176.117 -0.323 0.000 1.082 369 I CA -0.623 60.531 61.300 -0.244 0.000 1.406 369 I CB 0.843 38.757 38.000 -0.144 0.000 1.405 369 I HN 0.253 nan 8.210 nan 0.000 0.548 370 H N 3.216 122.252 119.070 -0.056 0.000 2.451 370 H HA 0.049 4.605 4.556 -0.000 0.000 0.294 370 H C 0.667 175.904 175.328 -0.152 0.000 1.028 370 H CA 0.135 56.143 56.048 -0.067 0.000 1.349 370 H CB 0.018 29.762 29.762 -0.031 0.000 1.444 370 H HN 0.525 nan 8.280 nan 0.000 0.538 371 N N 0.760 119.423 118.700 -0.062 0.000 2.294 371 N HA -0.061 4.679 4.740 -0.000 0.000 0.263 371 N C 1.265 176.691 175.510 -0.140 0.000 1.281 371 N CA 1.496 54.469 53.050 -0.129 0.000 0.846 371 N CB 0.197 38.627 38.487 -0.095 0.000 1.061 371 N HN 0.599 nan 8.380 nan 0.000 0.478 372 G N 2.363 111.057 108.800 -0.177 0.000 2.199 372 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 372 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 372 G C 0.230 174.951 174.900 -0.297 0.000 0.982 372 G CA 0.462 45.439 45.100 -0.205 0.000 0.632 372 G HN 0.540 nan 8.290 nan 0.000 0.529 373 M N 0.045 119.527 119.600 -0.196 0.000 2.198 373 M HA 0.627 5.107 4.480 -0.000 0.000 0.315 373 M C 0.697 176.968 176.300 -0.048 0.000 1.134 373 M CA -0.755 54.453 55.300 -0.154 0.000 1.171 373 M CB -0.326 32.306 32.600 0.054 0.000 1.413 373 M HN -0.002 nan 8.290 nan 0.000 0.467 374 F N 0.005 120.122 119.950 0.277 0.000 2.380 374 F HA 0.435 4.962 4.527 -0.000 0.000 0.321 374 F C 0.006 176.014 175.800 0.347 0.000 1.103 374 F CA -0.711 57.497 58.000 0.347 0.000 1.067 374 F CB 0.426 39.563 39.000 0.230 0.000 1.265 374 F HN 0.310 nan 8.300 nan 0.000 0.517 375 F N 1.426 121.616 119.950 0.400 0.000 2.394 375 F HA 0.551 5.077 4.527 -0.000 0.000 0.340 375 F C -0.179 175.811 175.800 0.316 0.000 1.105 375 F CA -0.315 57.659 58.000 -0.043 0.000 1.124 375 F CB 0.724 39.525 39.000 -0.332 0.000 1.145 375 F HN 0.387 nan 8.300 nan 0.000 0.505 376 S N 2.608 118.126 115.700 -0.303 0.000 2.546 376 S HA 0.665 5.135 4.470 -0.000 0.000 0.272 376 S C -0.597 173.951 174.600 -0.087 0.000 1.140 376 S CA -0.675 57.594 58.200 0.115 0.000 0.920 376 S CB 1.305 64.600 63.200 0.157 0.000 1.083 376 S HN 0.796 nan 8.310 nan 0.000 0.476 377 T N -0.753 113.908 114.554 0.179 0.000 2.922 377 T HA 0.492 4.842 4.350 -0.000 0.000 0.281 377 T C 0.770 175.531 174.700 0.100 0.000 1.005 377 T CA -0.661 61.504 62.100 0.107 0.000 0.982 377 T CB 0.239 69.227 68.868 0.199 0.000 1.158 377 T HN 0.955 nan 8.240 nan 0.000 0.566 378 Y N 0.065 120.427 120.300 0.103 0.000 2.632 378 Y HA 0.189 4.739 4.550 -0.000 0.000 0.301 378 Y C 0.994 176.928 175.900 0.057 0.000 1.172 378 Y CA 0.380 58.508 58.100 0.047 0.000 1.328 378 Y CB -0.542 37.943 38.460 0.041 0.000 1.016 378 Y HN 0.657 nan 8.280 nan 0.000 0.529 379 D N -0.048 120.245 120.400 -0.178 0.000 2.571 379 D HA 0.195 4.835 4.640 -0.000 0.000 0.239 379 D C -0.334 175.936 176.300 -0.051 0.000 1.267 379 D CA -0.341 53.596 54.000 -0.105 0.000 0.823 379 D CB 0.105 40.780 40.800 -0.209 0.000 1.056 379 D HN 0.245 nan 8.370 nan 0.000 0.494 380 R N 1.056 121.543 120.500 -0.022 0.000 3.009 380 R HA 0.138 4.478 4.340 -0.000 0.000 0.278 380 R C -1.898 174.374 176.300 -0.047 0.000 1.515 380 R CA -0.310 55.724 56.100 -0.110 0.000 1.055 380 R CB 0.188 30.332 30.300 -0.260 0.000 1.345 380 R HN -0.150 nan 8.270 nan 0.000 0.421 381 D N 2.294 122.664 120.400 -0.050 0.000 2.344 381 D HA 0.144 4.783 4.640 -0.000 0.000 0.253 381 D C -0.524 175.778 176.300 0.002 0.000 1.255 381 D CA 0.280 54.278 54.000 -0.003 0.000 0.894 381 D CB 0.746 41.548 40.800 0.004 0.000 1.067 381 D HN 0.442 nan 8.370 nan 0.000 0.492 382 N N 2.943 121.686 118.700 0.071 0.000 2.305 382 N HA 0.045 4.785 4.740 -0.000 0.000 0.248 382 N C -0.465 175.185 175.510 0.233 0.000 1.290 382 N CA -0.357 52.769 53.050 0.126 0.000 0.873 382 N CB 0.573 39.158 38.487 0.163 0.000 1.261 382 N HN 0.514 nan 8.380 nan 0.000 0.504 383 D N -1.301 119.204 120.400 0.175 0.000 2.356 383 D HA 0.179 4.818 4.640 -0.000 0.000 0.258 383 D C 1.575 177.951 176.300 0.127 0.000 1.279 383 D CA -0.328 53.775 54.000 0.171 0.000 1.016 383 D CB 0.096 40.980 40.800 0.141 0.000 1.107 383 D HN -0.049 nan 8.370 nan 0.000 0.544 384 G N -1.935 106.870 108.800 0.010 0.000 2.683 384 G HA2 -0.079 3.881 3.960 -0.000 0.000 0.213 384 G HA3 -0.079 3.881 3.960 -0.000 0.000 0.213 384 G C -0.066 174.765 174.900 -0.115 0.000 1.142 384 G CA -0.635 44.405 45.100 -0.100 0.000 0.793 384 G HN 0.469 nan 8.290 nan 0.000 0.534 385 W N 2.493 123.819 121.300 0.044 0.000 2.351 385 W HA 0.328 4.988 4.660 -0.000 0.000 0.421 385 W C 1.567 178.100 176.519 0.023 0.000 1.000 385 W CA -1.014 56.345 57.345 0.024 0.000 1.610 385 W CB 0.299 29.765 29.460 0.011 0.000 1.700 385 W HN 0.071 nan 8.180 nan 0.000 0.351 386 L N 1.055 122.437 121.223 0.266 0.000 2.551 386 L HA 0.015 4.355 4.340 -0.000 0.000 0.228 386 L C 1.527 178.486 176.870 0.147 0.000 1.153 386 L CA 0.273 55.212 54.840 0.165 0.000 0.851 386 L CB -1.647 40.482 42.059 0.117 0.000 0.959 386 L HN 0.203 nan 8.230 nan 0.000 0.451 387 T N -2.160 112.508 114.554 0.189 0.000 3.193 387 T HA -0.036 4.314 4.350 -0.000 0.000 0.407 387 T C 0.968 175.699 174.700 0.052 0.000 1.146 387 T CA 0.342 62.502 62.100 0.099 0.000 1.085 387 T CB 0.739 69.638 68.868 0.053 0.000 1.424 387 T HN 0.185 nan 8.240 nan 0.000 0.521 388 S N -1.041 114.666 115.700 0.012 0.000 2.900 388 S HA 0.153 4.623 4.470 -0.000 0.000 0.253 388 S C -0.082 174.503 174.600 -0.024 0.000 1.029 388 S CA -0.438 57.761 58.200 -0.001 0.000 1.096 388 S CB -0.290 62.909 63.200 -0.002 0.000 1.067 388 S HN 0.744 nan 8.310 nan 0.000 0.610 389 D N 2.835 123.204 120.400 -0.050 0.000 2.402 389 D HA 0.215 4.855 4.640 -0.000 0.000 0.235 389 D C -1.650 174.608 176.300 -0.071 0.000 1.226 389 D CA -1.668 52.286 54.000 -0.077 0.000 0.918 389 D CB 1.519 42.239 40.800 -0.132 0.000 1.043 389 D HN 0.153 nan 8.370 nan 0.000 0.506 390 P HA -0.139 nan 4.420 nan 0.000 0.217 390 P C 0.765 178.032 177.300 -0.055 0.000 1.151 390 P CA 0.827 63.904 63.100 -0.038 0.000 0.849 390 P CB 0.253 31.938 31.700 -0.026 0.000 0.787 391 R N -0.362 120.098 120.500 -0.068 0.000 3.192 391 R HA 0.097 4.437 4.340 -0.000 0.000 0.264 391 R C 1.215 177.445 176.300 -0.116 0.000 1.464 391 R CA 0.330 56.384 56.100 -0.077 0.000 1.309 391 R CB -0.347 29.920 30.300 -0.056 0.000 1.283 391 R HN 0.115 nan 8.270 nan 0.000 0.584 392 K N -0.367 119.949 120.400 -0.140 0.000 2.464 392 K HA 0.115 4.435 4.320 -0.000 0.000 0.206 392 K C 0.095 176.630 176.600 -0.107 0.000 1.186 392 K CA 0.227 56.367 56.287 -0.244 0.000 0.990 392 K CB 0.626 32.887 32.500 -0.399 0.000 1.003 392 K HN 0.045 nan 8.250 nan 0.000 0.562 393 Q N 0.620 120.396 119.800 -0.040 0.000 2.308 393 Q HA -0.106 4.234 4.340 -0.000 0.000 0.313 393 Q C 0.498 176.485 176.000 -0.022 0.000 1.075 393 Q CA 0.153 55.958 55.803 0.003 0.000 0.995 393 Q CB 0.515 29.234 28.738 -0.032 0.000 1.107 393 Q HN 0.289 nan 8.270 nan 0.000 0.380 394 c N 1.531 120.116 118.600 -0.024 0.000 2.432 394 c HA -0.056 4.514 4.570 -0.000 0.000 0.280 394 c C 1.444 175.226 174.090 -0.513 0.000 1.353 394 c CA 0.443 56.656 56.329 -0.193 0.000 1.766 394 c CB -0.191 42.165 42.510 -0.257 0.000 1.924 394 c HN 0.704 nan 8.230 nan 0.000 0.509 395 S N 0.960 116.398 115.700 -0.437 0.000 2.667 395 S HA 0.376 4.845 4.470 -0.000 0.000 0.304 395 S C -0.147 174.412 174.600 -0.068 0.000 1.135 395 S CA -0.595 57.421 58.200 -0.308 0.000 1.125 395 S CB -0.096 62.943 63.200 -0.270 0.000 0.996 395 S HN 0.364 nan 8.310 nan 0.000 0.474 396 K N 2.444 122.770 120.400 -0.124 0.000 2.419 396 K HA 0.353 4.673 4.320 -0.000 0.000 0.246 396 K C 0.118 176.594 176.600 -0.207 0.000 1.037 396 K CA -0.892 55.240 56.287 -0.257 0.000 0.982 396 K CB 0.197 32.175 32.500 -0.870 0.000 1.283 396 K HN 0.665 nan 8.250 nan 0.000 0.500 397 E N 0.965 120.998 120.200 -0.279 0.000 2.608 397 E HA -0.186 4.163 4.350 -0.000 0.000 0.259 397 E C -0.499 175.879 176.600 -0.369 0.000 0.951 397 E CA 0.843 56.935 56.400 -0.513 0.000 0.945 397 E CB -0.081 29.554 29.700 -0.108 0.000 0.916 397 E HN 0.600 nan 8.360 nan 0.000 0.477 398 D N 1.545 121.455 120.400 -0.817 0.000 3.012 398 D HA -0.159 4.481 4.640 -0.000 0.000 0.222 398 D C -0.246 176.046 176.300 -0.013 0.000 1.167 398 D CA 1.421 55.264 54.000 -0.261 0.000 0.854 398 D CB -1.020 39.702 40.800 -0.130 0.000 1.107 398 D HN 0.523 nan 8.370 nan 0.000 0.421 399 G N -0.882 107.943 108.800 0.043 0.000 2.425 399 G HA2 0.593 4.553 3.960 -0.000 0.000 0.302 399 G HA3 0.593 4.553 3.960 -0.000 0.000 0.302 399 G C 0.653 175.747 174.900 0.323 0.000 1.159 399 G CA -0.192 45.022 45.100 0.190 0.000 0.865 399 G HN 0.346 nan 8.290 nan 0.000 0.515 400 G N -0.669 108.317 108.800 0.310 0.000 2.544 400 G HA2 0.495 4.455 3.960 -0.000 0.000 0.242 400 G HA3 0.495 4.455 3.960 -0.000 0.000 0.242 400 G C 0.514 175.554 174.900 0.234 0.000 1.247 400 G CA 0.216 45.526 45.100 0.351 0.000 0.840 400 G HN 0.818 nan 8.290 nan 0.000 0.578 401 G N -0.117 108.614 108.800 -0.114 0.000 2.353 401 G HA2 0.498 4.458 3.960 -0.000 0.000 0.284 401 G HA3 0.498 4.458 3.960 -0.000 0.000 0.284 401 G C -0.754 173.599 174.900 -0.911 0.000 1.172 401 G CA -0.534 44.086 45.100 -0.800 0.000 0.854 401 G HN 0.623 nan 8.290 nan 0.000 0.485 402 W N 2.959 123.366 121.300 -1.489 0.000 2.937 402 W HA 0.291 4.951 4.660 -0.000 0.000 0.360 402 W C -1.254 174.615 176.519 -1.083 0.000 1.215 402 W CA -1.296 55.274 57.345 -1.292 0.000 1.183 402 W CB 1.076 29.885 29.460 -1.086 0.000 1.458 402 W HN 0.451 nan 8.180 nan 0.000 0.574 403 W N 4.296 124.772 121.300 -1.374 0.000 1.395 403 W HA 0.125 4.785 4.660 -0.000 0.000 0.451 403 W C -0.651 175.747 176.519 -0.203 0.000 0.619 403 W CA -0.189 56.763 57.345 -0.655 0.000 2.212 403 W CB -1.065 28.014 29.460 -0.635 0.000 1.537 403 W HN 0.074 nan 8.180 nan 0.000 0.275 404 Y N 1.559 121.946 120.300 0.144 0.000 2.597 404 Y HA -0.128 4.422 4.550 -0.000 0.000 0.336 404 Y C 1.378 177.352 175.900 0.124 0.000 1.216 404 Y CA 1.027 59.290 58.100 0.271 0.000 1.463 404 Y CB 0.340 38.916 38.460 0.193 0.000 1.303 404 Y HN 0.175 nan 8.280 nan 0.000 0.576 405 N N 1.781 120.600 118.700 0.198 0.000 2.137 405 N HA 0.267 5.007 4.740 -0.000 0.000 0.170 405 N C -0.604 174.826 175.510 -0.133 0.000 1.308 405 N CA 0.113 53.145 53.050 -0.030 0.000 1.065 405 N CB 0.545 38.929 38.487 -0.171 0.000 1.282 405 N HN 0.618 nan 8.380 nan 0.000 0.393 406 R N -0.344 119.996 120.500 -0.267 0.000 2.638 406 R HA 0.429 4.769 4.340 -0.000 0.000 0.261 406 R C -0.368 175.808 176.300 -0.206 0.000 1.515 406 R CA -0.315 55.474 56.100 -0.517 0.000 1.623 406 R CB 0.133 29.768 30.300 -1.108 0.000 1.347 406 R HN 0.317 nan 8.270 nan 0.000 0.705 407 c N -0.188 118.403 118.600 -0.015 0.000 2.426 407 c HA 0.285 4.855 4.570 -0.000 0.000 0.436 407 c C 0.494 174.765 174.090 0.301 0.000 1.380 407 c CA 0.244 56.672 56.329 0.166 0.000 2.446 407 c CB 0.282 42.999 42.510 0.344 0.000 2.794 407 c HN 0.724 nan 8.230 nan 0.000 0.559 408 H N -2.179 116.982 119.070 0.151 0.000 3.037 408 H HA 0.539 5.095 4.556 -0.000 0.000 0.336 408 H C -0.261 175.121 175.328 0.090 0.000 1.323 408 H CA 0.188 56.350 56.048 0.190 0.000 1.159 408 H CB 1.190 31.187 29.762 0.392 0.000 1.882 408 H HN -0.026 nan 8.280 nan 0.000 0.535 409 A N 1.155 124.137 122.820 0.270 0.000 2.026 409 A HA 0.707 5.027 4.320 -0.000 0.000 0.201 409 A C 0.769 178.396 177.584 0.071 0.000 1.318 409 A CA 0.807 52.888 52.037 0.074 0.000 0.857 409 A CB 0.145 19.125 19.000 -0.033 0.000 0.939 409 A HN 1.020 nan 8.150 nan 0.000 0.476 410 A N -0.575 122.309 122.820 0.108 0.000 2.532 410 A HA 0.717 5.037 4.320 -0.000 0.000 0.290 410 A C -1.067 176.273 177.584 -0.406 0.000 1.143 410 A CA -0.381 51.472 52.037 -0.306 0.000 0.728 410 A CB 1.122 19.474 19.000 -1.080 0.000 1.317 410 A HN 0.413 nan 8.150 nan 0.000 0.414 411 N N 0.038 118.385 118.700 -0.589 0.000 3.570 411 N HA 0.305 5.044 4.740 -0.000 0.000 0.193 411 N C -3.286 171.774 175.510 -0.750 0.000 1.465 411 N CA -0.558 51.850 53.050 -1.071 0.000 0.791 411 N CB 1.335 39.344 38.487 -0.797 0.000 1.677 411 N HN 0.205 nan 8.380 nan 0.000 0.678 412 P HA 0.308 nan 4.420 nan 0.000 0.317 412 P C 0.010 177.086 177.300 -0.373 0.000 1.316 412 P CA 0.101 62.972 63.100 -0.381 0.000 0.744 412 P CB 0.389 31.945 31.700 -0.240 0.000 1.521 413 N N -3.423 115.133 118.700 -0.240 0.000 2.758 413 N HA -0.163 4.577 4.740 -0.000 0.000 0.245 413 N C 0.754 176.291 175.510 0.045 0.000 1.059 413 N CA 1.642 54.673 53.050 -0.031 0.000 0.900 413 N CB -2.215 36.362 38.487 0.149 0.000 1.145 413 N HN 0.537 nan 8.380 nan 0.000 0.590 414 G N -0.349 108.403 108.800 -0.080 0.000 2.588 414 G HA2 0.410 4.370 3.960 -0.000 0.000 0.278 414 G HA3 0.410 4.370 3.960 -0.000 0.000 0.278 414 G C 0.124 175.050 174.900 0.044 0.000 1.307 414 G CA -0.542 44.553 45.100 -0.009 0.000 1.016 414 G HN 0.111 nan 8.290 nan 0.000 0.503 415 R N -0.639 119.874 120.500 0.021 0.000 2.389 415 R HA 0.030 4.369 4.340 -0.000 0.000 0.295 415 R C -1.003 175.215 176.300 -0.136 0.000 1.075 415 R CA -0.311 55.749 56.100 -0.066 0.000 1.005 415 R CB 0.810 30.974 30.300 -0.226 0.000 0.987 415 R HN 0.527 nan 8.270 nan 0.000 0.452 416 Y N 4.102 124.309 120.300 -0.154 0.000 2.644 416 Y HA 0.005 4.555 4.550 -0.000 0.000 0.354 416 Y C -0.646 175.187 175.900 -0.113 0.000 1.166 416 Y CA 0.090 58.151 58.100 -0.064 0.000 1.591 416 Y CB -0.264 38.221 38.460 0.042 0.000 1.346 416 Y HN 0.382 nan 8.280 nan 0.000 0.497 417 Y N 4.162 124.269 120.300 -0.320 0.000 2.319 417 Y HA 0.041 4.591 4.550 -0.000 0.000 0.328 417 Y C 0.326 176.011 175.900 -0.359 0.000 1.133 417 Y CA -0.526 57.399 58.100 -0.291 0.000 1.265 417 Y CB 0.509 38.691 38.460 -0.462 0.000 1.218 417 Y HN 0.558 nan 8.280 nan 0.000 0.508 418 W N 3.157 124.323 121.300 -0.223 0.000 2.261 418 W HA 0.366 5.026 4.660 -0.000 0.000 0.323 418 W C 0.757 176.716 176.519 -0.934 0.000 1.243 418 W CA 0.771 57.819 57.345 -0.494 0.000 1.210 418 W CB 1.221 30.569 29.460 -0.186 0.000 1.149 418 W HN 0.820 nan 8.180 nan 0.000 0.562 419 G N 2.279 109.698 108.800 -2.301 0.000 2.241 419 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 419 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 419 G C 0.860 174.805 174.900 -1.592 0.000 0.998 419 G CA 0.756 44.909 45.100 -1.578 0.000 0.621 419 G HN 1.792 nan 8.290 nan 0.000 0.519 420 G N -0.569 107.235 108.800 -1.660 0.000 4.686 420 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.235 420 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.235 420 G C 0.307 174.707 174.900 -0.833 0.000 1.589 420 G CA 0.943 45.244 45.100 -1.332 0.000 1.172 420 G HN 1.469 nan 8.290 nan 0.000 0.660 421 Q N 0.786 120.321 119.800 -0.441 0.000 2.354 421 Q HA 0.655 4.995 4.340 -0.000 0.000 0.244 421 Q C -0.241 175.759 176.000 0.001 0.000 0.969 421 Q CA 0.206 55.957 55.803 -0.087 0.000 0.885 421 Q CB 1.069 29.805 28.738 -0.004 0.000 1.241 421 Q HN 1.065 nan 8.270 nan 0.000 0.461 422 Y N -3.156 117.038 120.300 -0.177 0.000 2.677 422 Y HA 0.724 5.274 4.550 -0.000 0.000 0.334 422 Y C -1.016 174.849 175.900 -0.057 0.000 1.196 422 Y CA -1.300 56.661 58.100 -0.232 0.000 1.059 422 Y CB 0.644 38.700 38.460 -0.673 0.000 1.315 422 Y HN 0.685 nan 8.280 nan 0.000 0.455 423 T N -2.100 112.354 114.554 -0.167 0.000 2.888 423 T HA 0.269 4.619 4.350 -0.000 0.000 0.288 423 T C 0.514 175.063 174.700 -0.251 0.000 1.063 423 T CA -0.407 61.464 62.100 -0.382 0.000 1.010 423 T CB 1.253 69.866 68.868 -0.425 0.000 1.214 423 T HN 1.262 nan 8.240 nan 0.000 0.533 424 W N 1.647 122.662 121.300 -0.475 0.000 2.364 424 W HA -0.079 4.580 4.660 -0.000 0.000 0.281 424 W C 0.142 176.676 176.519 0.024 0.000 1.219 424 W CA 1.548 58.811 57.345 -0.137 0.000 1.220 424 W CB -0.923 28.375 29.460 -0.270 0.000 1.127 424 W HN 0.741 nan 8.180 nan 0.000 0.556 425 D N 0.224 119.832 120.400 -1.320 0.000 2.519 425 D HA 0.059 4.699 4.640 -0.000 0.000 0.238 425 D C 1.338 177.377 176.300 -0.435 0.000 1.192 425 D CA 0.140 53.439 54.000 -1.168 0.000 0.835 425 D CB -0.390 39.465 40.800 -1.574 0.000 0.975 425 D HN 0.312 nan 8.370 nan 0.000 0.490 426 M N -0.533 118.975 119.600 -0.153 0.000 2.046 426 M HA 0.202 4.682 4.480 -0.000 0.000 0.246 426 M C 0.716 177.146 176.300 0.218 0.000 1.248 426 M CA -0.134 55.197 55.300 0.051 0.000 1.053 426 M CB 0.761 33.437 32.600 0.128 0.000 1.741 426 M HN 0.003 nan 8.290 nan 0.000 0.606 427 A N 1.574 124.590 122.820 0.326 0.000 2.488 427 A HA 0.087 4.407 4.320 -0.000 0.000 0.249 427 A C 1.059 178.764 177.584 0.201 0.000 1.083 427 A CA 0.198 52.478 52.037 0.406 0.000 0.768 427 A CB 0.274 19.614 19.000 0.566 0.000 1.017 427 A HN 0.426 nan 8.150 nan 0.000 0.496 428 K N 0.882 121.319 120.400 0.060 0.000 2.059 428 K HA -0.211 4.109 4.320 -0.000 0.000 0.212 428 K C 0.718 177.160 176.600 -0.265 0.000 1.050 428 K CA 2.191 58.361 56.287 -0.195 0.000 0.927 428 K CB -0.167 32.075 32.500 -0.430 0.000 0.714 428 K HN 0.899 nan 8.250 nan 0.000 0.447 429 H N -1.773 117.391 119.070 0.156 0.000 2.542 429 H HA 0.190 4.746 4.556 -0.000 0.000 0.283 429 H C 0.767 176.231 175.328 0.226 0.000 1.059 429 H CA 0.576 56.715 56.048 0.151 0.000 1.162 429 H CB 0.884 30.712 29.762 0.110 0.000 1.539 429 H HN 0.523 nan 8.280 nan 0.000 0.543 430 G N 2.448 111.469 108.800 0.368 0.000 2.225 430 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.267 430 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.267 430 G C 0.569 175.808 174.900 0.565 0.000 1.024 430 G CA 0.886 46.282 45.100 0.494 0.000 0.784 430 G HN 0.606 nan 8.290 nan 0.000 0.507 431 T N -3.404 111.454 114.554 0.506 0.000 2.942 431 T HA 0.559 4.909 4.350 -0.000 0.000 0.289 431 T C -0.041 174.784 174.700 0.208 0.000 1.044 431 T CA -0.027 62.321 62.100 0.414 0.000 1.023 431 T CB 2.170 71.212 68.868 0.291 0.000 1.123 431 T HN 0.003 nan 8.240 nan 0.000 0.512 432 D N 1.844 122.158 120.400 -0.142 0.000 2.745 432 D HA 0.122 4.762 4.640 -0.000 0.000 0.229 432 D C 0.035 176.293 176.300 -0.071 0.000 1.088 432 D CA -0.354 53.319 54.000 -0.545 0.000 1.054 432 D CB -0.809 39.651 40.800 -0.567 0.000 1.132 432 D HN 0.606 nan 8.370 nan 0.000 0.464 433 D N -0.301 120.162 120.400 0.106 0.000 2.453 433 D HA 0.593 5.232 4.640 -0.000 0.000 0.282 433 D C 0.840 177.196 176.300 0.094 0.000 1.222 433 D CA -0.287 53.769 54.000 0.094 0.000 1.079 433 D CB -0.293 40.606 40.800 0.166 0.000 1.128 433 D HN 0.267 nan 8.370 nan 0.000 0.568 434 G N -2.312 106.527 108.800 0.064 0.000 2.705 434 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.686 434 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.686 434 G C -0.389 174.503 174.900 -0.014 0.000 1.285 434 G CA -0.508 44.612 45.100 0.033 0.000 0.800 434 G HN 0.871 nan 8.290 nan 0.000 0.611 435 V N 1.018 120.927 119.914 -0.008 0.000 2.415 435 V HA 0.292 4.412 4.120 -0.000 0.000 0.252 435 V C 1.113 177.258 176.094 0.085 0.000 1.043 435 V CA 0.050 62.349 62.300 -0.002 0.000 1.149 435 V CB -0.028 31.811 31.823 0.027 0.000 1.143 435 V HN 0.780 nan 8.190 nan 0.000 0.478 436 V N 4.591 124.539 119.914 0.057 0.000 2.715 436 V HA 0.543 4.663 4.120 -0.000 0.000 0.310 436 V C -0.427 175.813 176.094 0.244 0.000 1.054 436 V CA -0.673 61.724 62.300 0.161 0.000 0.928 436 V CB 2.630 34.506 31.823 0.089 0.000 1.007 436 V HN 0.925 nan 8.190 nan 0.000 0.437 437 W N 5.716 127.106 121.300 0.149 0.000 2.183 437 W HA 0.292 4.952 4.660 -0.000 0.000 0.289 437 W C 0.357 177.003 176.519 0.211 0.000 1.029 437 W CA -0.623 56.824 57.345 0.171 0.000 1.264 437 W CB 1.476 31.057 29.460 0.201 0.000 1.232 437 W HN 0.637 nan 8.180 nan 0.000 0.311 438 M N 1.403 121.105 119.600 0.169 0.000 2.089 438 M HA -0.308 4.171 4.480 -0.000 0.000 0.257 438 M C 1.554 177.978 176.300 0.208 0.000 1.071 438 M CA 2.057 57.451 55.300 0.157 0.000 1.096 438 M CB -0.409 32.234 32.600 0.071 0.000 1.330 438 M HN 0.253 nan 8.290 nan 0.000 0.403 439 N N -1.312 117.516 118.700 0.213 0.000 2.651 439 N HA -0.196 4.544 4.740 -0.000 0.000 0.193 439 N C 1.081 176.863 175.510 0.453 0.000 1.149 439 N CA 0.957 54.176 53.050 0.282 0.000 0.933 439 N CB 0.029 38.673 38.487 0.262 0.000 0.974 439 N HN 0.520 nan 8.380 nan 0.000 0.448 440 W N 0.661 122.125 121.300 0.274 0.000 4.271 440 W HA 0.250 4.910 4.660 -0.000 0.000 0.208 440 W C 1.020 177.581 176.519 0.069 0.000 0.940 440 W CA 0.465 57.912 57.345 0.170 0.000 2.040 440 W CB 0.288 29.849 29.460 0.168 0.000 0.875 440 W HN -0.355 nan 8.180 nan 0.000 0.877 441 K N 0.726 121.102 120.400 -0.040 0.000 2.413 441 K HA 0.438 4.758 4.320 -0.000 0.000 0.204 441 K C 0.409 176.957 176.600 -0.087 0.000 1.041 441 K CA 0.624 56.691 56.287 -0.368 0.000 1.082 441 K CB 1.224 33.275 32.500 -0.749 0.000 0.871 441 K HN 0.212 nan 8.250 nan 0.000 0.535 442 G N 1.481 110.317 108.800 0.060 0.000 2.698 442 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.225 442 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.225 442 G C 0.520 175.502 174.900 0.137 0.000 1.345 442 G CA -0.050 45.108 45.100 0.097 0.000 0.871 442 G HN 0.135 nan 8.290 nan 0.000 0.540 443 S N -2.040 113.737 115.700 0.129 0.000 2.470 443 S HA 0.099 4.569 4.470 -0.000 0.000 0.225 443 S C 0.916 175.385 174.600 -0.219 0.000 1.006 443 S CA 1.598 59.805 58.200 0.012 0.000 0.934 443 S CB 0.010 63.219 63.200 0.015 0.000 0.778 443 S HN 0.840 nan 8.310 nan 0.000 0.517 444 W N 1.170 122.454 121.300 -0.026 0.000 1.903 444 W HA 0.540 5.200 4.660 -0.000 0.000 0.349 444 W C -0.656 175.799 176.519 -0.107 0.000 0.814 444 W CA -1.130 56.021 57.345 -0.323 0.000 2.728 444 W CB -0.179 28.951 29.460 -0.551 0.000 1.621 444 W HN 0.216 nan 8.180 nan 0.000 0.644 445 Y N 0.899 121.304 120.300 0.175 0.000 2.361 445 Y HA 0.565 5.115 4.550 -0.000 0.000 0.337 445 Y C -0.216 175.834 175.900 0.250 0.000 0.965 445 Y CA -1.068 57.150 58.100 0.197 0.000 1.091 445 Y CB 1.696 40.202 38.460 0.077 0.000 1.182 445 Y HN -0.202 nan 8.280 nan 0.000 0.450 446 S N 6.988 122.622 115.700 -0.109 0.000 2.438 446 S HA 0.453 4.923 4.470 -0.000 0.000 0.316 446 S C -0.411 174.206 174.600 0.029 0.000 1.084 446 S CA -0.711 57.480 58.200 -0.017 0.000 1.107 446 S CB 0.057 63.194 63.200 -0.105 0.000 0.981 446 S HN 0.725 nan 8.310 nan 0.000 0.466 447 M N 3.815 123.524 119.600 0.181 0.000 2.246 447 M HA 0.168 4.648 4.480 -0.000 0.000 0.327 447 M C 1.470 177.744 176.300 -0.043 0.000 1.090 447 M CA 0.430 55.842 55.300 0.187 0.000 1.087 447 M CB 0.272 32.983 32.600 0.185 0.000 1.587 447 M HN 0.797 nan 8.290 nan 0.000 0.444 448 R N 1.352 121.603 120.500 -0.414 0.000 2.112 448 R HA 0.091 4.430 4.340 -0.000 0.000 0.216 448 R C -0.265 175.884 176.300 -0.252 0.000 1.080 448 R CA 0.962 56.537 56.100 -0.874 0.000 0.996 448 R CB 0.491 29.690 30.300 -1.836 0.000 0.902 448 R HN 0.430 nan 8.270 nan 0.000 0.449 449 K N 0.564 120.853 120.400 -0.184 0.000 2.375 449 K HA 0.367 4.687 4.320 -0.000 0.000 0.249 449 K C -1.256 175.305 176.600 -0.065 0.000 0.942 449 K CA -0.919 55.304 56.287 -0.107 0.000 0.806 449 K CB 2.076 34.491 32.500 -0.142 0.000 1.227 449 K HN 0.012 nan 8.250 nan 0.000 0.430 450 M N 0.671 120.226 119.600 -0.075 0.000 2.389 450 M HA 0.269 4.749 4.480 -0.000 0.000 0.291 450 M C -1.997 174.242 176.300 -0.102 0.000 1.128 450 M CA -0.100 55.150 55.300 -0.084 0.000 0.942 450 M CB 1.960 34.534 32.600 -0.044 0.000 1.783 450 M HN 0.722 nan 8.290 nan 0.000 0.501 451 S N 3.948 119.580 115.700 -0.113 0.000 2.567 451 S HA 0.898 5.368 4.470 -0.000 0.000 0.270 451 S C -1.393 173.153 174.600 -0.090 0.000 1.152 451 S CA -1.019 57.119 58.200 -0.104 0.000 0.835 451 S CB 1.615 64.739 63.200 -0.127 0.000 1.115 451 S HN 0.851 nan 8.310 nan 0.000 0.459 452 M N 1.751 121.317 119.600 -0.057 0.000 2.204 452 M HA 0.513 4.993 4.480 -0.000 0.000 0.293 452 M C -1.069 175.209 176.300 -0.038 0.000 0.994 452 M CA -0.340 54.940 55.300 -0.034 0.000 0.925 452 M CB 2.367 35.014 32.600 0.078 0.000 1.577 452 M HN 0.682 nan 8.290 nan 0.000 0.439 453 K N 3.820 124.194 120.400 -0.043 0.000 2.340 453 K HA 0.861 5.181 4.320 -0.000 0.000 0.244 453 K C -1.014 175.754 176.600 0.280 0.000 0.973 453 K CA -0.848 55.501 56.287 0.104 0.000 0.828 453 K CB 2.929 35.461 32.500 0.054 0.000 1.226 453 K HN 0.723 nan 8.250 nan 0.000 0.437 454 I N -2.101 118.717 120.570 0.413 0.000 3.042 454 I HA 0.704 4.874 4.170 -0.000 0.000 0.310 454 I C -1.155 175.140 176.117 0.297 0.000 1.117 454 I CA -1.026 60.514 61.300 0.400 0.000 1.003 454 I CB 2.510 40.687 38.000 0.294 0.000 1.228 454 I HN 0.624 nan 8.210 nan 0.000 0.443 455 R N 3.324 123.882 120.500 0.098 0.000 2.644 455 R HA 0.429 4.769 4.340 -0.000 0.000 0.257 455 R C -3.132 173.111 176.300 -0.095 0.000 1.082 455 R CA -1.232 54.773 56.100 -0.159 0.000 0.927 455 R CB 2.467 32.339 30.300 -0.713 0.000 1.258 455 R HN 0.415 nan 8.270 nan 0.000 0.459 456 P HA -0.042 nan 4.420 nan 0.000 0.261 456 P C -0.100 177.116 177.300 -0.139 0.000 1.173 456 P CA 0.150 63.131 63.100 -0.199 0.000 0.760 456 P CB 0.153 31.628 31.700 -0.376 0.000 0.783 457 F N 5.752 125.570 119.950 -0.221 0.000 2.014 457 F HA -0.025 4.502 4.527 -0.000 0.000 0.295 457 F C 0.749 176.591 175.800 0.070 0.000 1.145 457 F CA 1.419 59.385 58.000 -0.058 0.000 1.178 457 F CB -0.538 38.451 39.000 -0.018 0.000 0.972 457 F HN 0.257 nan 8.300 nan 0.000 0.476 458 F N 0.000 119.742 119.950 -0.346 0.000 2.286 458 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 458 F CA 0.000 57.737 58.000 -0.438 0.000 1.383 458 F CB 0.000 38.788 39.000 -0.354 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574