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 3bvh_1_B DATA FIRST_RESID 161 DATA SEQUENCE IPTNLRVLRS ILENLRSKIQ KLESDVSAQM EYCRTPCTVS cNIPVVSGKE DATA SEQUENCE cEEIIRKGGE TSEMYLIQPD SSVKPYRVYc DMNTENGGWT VIQNRQDGSV DATA SEQUENCE DFGRKWDPYK QGFGNVATNT DGKNYcGLPG EYWLGNDKIS QLTRMGPTEL DATA SEQUENCE LIEMEDWKGD KVKAHYGGFT VQNEANKYQI SVNKYRGTAG NALMDGASQL DATA SEQUENCE MGENRTMTIH NGMFFSTYDR DNDGWLTSDP RKQcSKEDGG GWWYNRcHAA DATA SEQUENCE NPNGRYYWGG QYTWDMAKHG TDDGVVWMNW KGSWYSMRKM SMKIRPFF 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 161 I HA 0.000 nan 4.170 nan 0.000 0.288 161 I C 0.000 176.116 176.117 -0.002 0.000 1.063 161 I CA 0.000 61.299 61.300 -0.002 0.000 1.566 161 I CB 0.000 37.999 38.000 -0.002 0.000 1.214 162 P HA -0.128 nan 4.420 nan 0.000 0.203 162 P C 1.453 178.751 177.300 -0.003 0.000 0.968 162 P CA 2.847 65.946 63.100 -0.002 0.000 0.904 162 P CB -0.749 30.950 31.700 -0.002 0.000 0.646 163 T N -3.161 111.391 114.554 -0.003 0.000 2.996 163 T HA -0.167 4.183 4.350 -0.000 0.000 0.271 163 T C 1.831 176.529 174.700 -0.003 0.000 1.126 163 T CA 1.271 63.368 62.100 -0.003 0.000 1.103 163 T CB -1.031 67.835 68.868 -0.003 0.000 0.870 163 T HN 0.143 nan 8.240 nan 0.000 0.528 164 N N 1.733 120.431 118.700 -0.003 0.000 2.043 164 N HA -0.049 4.691 4.740 -0.000 0.000 0.193 164 N C 1.737 177.245 175.510 -0.003 0.000 1.037 164 N CA 1.415 54.464 53.050 -0.003 0.000 0.851 164 N CB -0.361 38.125 38.487 -0.002 0.000 1.027 164 N HN 0.470 nan 8.380 nan 0.000 0.422 165 L N 0.692 121.913 121.223 -0.003 0.000 2.551 165 L HA 0.002 4.342 4.340 -0.000 0.000 0.228 165 L C 2.598 179.466 176.870 -0.004 0.000 1.153 165 L CA 0.219 55.057 54.840 -0.003 0.000 0.851 165 L CB -0.185 41.872 42.059 -0.003 0.000 0.959 165 L HN 0.212 nan 8.230 nan 0.000 0.451 166 R N -0.182 120.316 120.500 -0.004 0.000 2.066 166 R HA -0.072 4.268 4.340 -0.000 0.000 0.224 166 R C 2.078 178.375 176.300 -0.005 0.000 1.122 166 R CA 1.077 57.174 56.100 -0.004 0.000 0.974 166 R CB 0.082 30.380 30.300 -0.004 0.000 0.871 166 R HN 0.134 nan 8.270 nan 0.000 0.435 167 V N 1.174 121.085 119.914 -0.005 0.000 2.446 167 V HA -0.149 3.971 4.120 -0.000 0.000 0.244 167 V C 2.172 178.262 176.094 -0.006 0.000 1.039 167 V CA 0.894 63.191 62.300 -0.006 0.000 1.045 167 V CB -0.355 31.465 31.823 -0.006 0.000 0.681 167 V HN 0.259 nan 8.190 nan 0.000 0.459 168 L N 0.338 121.558 121.223 -0.005 0.000 2.261 168 L HA -0.154 4.186 4.340 -0.000 0.000 0.216 168 L C 2.458 179.324 176.870 -0.005 0.000 1.114 168 L CA 1.921 56.758 54.840 -0.005 0.000 0.777 168 L CB -0.622 41.434 42.059 -0.004 0.000 0.910 168 L HN 0.229 nan 8.230 nan 0.000 0.440 169 R N -1.995 118.502 120.500 -0.005 0.000 2.140 169 R HA -0.021 4.319 4.340 -0.000 0.000 0.213 169 R C 2.238 178.534 176.300 -0.006 0.000 1.059 169 R CA 0.926 57.023 56.100 -0.005 0.000 1.000 169 R CB -0.096 30.201 30.300 -0.005 0.000 0.910 169 R HN 0.313 nan 8.270 nan 0.000 0.455 170 S N 0.273 115.969 115.700 -0.007 0.000 2.555 170 S HA 0.038 4.507 4.470 -0.000 0.000 0.230 170 S C 1.550 176.144 174.600 -0.009 0.000 0.978 170 S CA 0.406 58.601 58.200 -0.008 0.000 0.934 170 S CB -0.031 63.164 63.200 -0.008 0.000 0.766 170 S HN 0.289 nan 8.310 nan 0.000 0.533 171 I N 0.483 121.048 120.570 -0.009 0.000 2.900 171 I HA 0.114 4.284 4.170 -0.000 0.000 0.251 171 I C 2.154 178.265 176.117 -0.010 0.000 1.102 171 I CA 0.560 61.854 61.300 -0.010 0.000 1.457 171 I CB -1.507 36.487 38.000 -0.010 0.000 1.285 171 I HN 0.267 nan 8.210 nan 0.000 0.459 172 L N 0.904 122.122 121.223 -0.008 0.000 2.081 172 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 172 L C 2.488 179.353 176.870 -0.008 0.000 1.080 172 L CA 1.624 56.460 54.840 -0.008 0.000 0.754 172 L CB -0.446 41.609 42.059 -0.006 0.000 0.893 172 L HN 0.341 nan 8.230 nan 0.000 0.433 173 E N -0.638 119.557 120.200 -0.008 0.000 2.112 173 E HA -0.166 4.183 4.350 -0.000 0.000 0.190 173 E C 1.882 178.476 176.600 -0.010 0.000 0.979 173 E CA 0.604 56.998 56.400 -0.009 0.000 0.814 173 E CB -0.147 29.548 29.700 -0.008 0.000 0.762 173 E HN 0.427 nan 8.360 nan 0.000 0.460 174 N N 1.701 120.395 118.700 -0.011 0.000 2.084 174 N HA -0.156 4.584 4.740 -0.000 0.000 0.190 174 N C 1.899 177.401 175.510 -0.013 0.000 1.030 174 N CA 1.117 54.160 53.050 -0.012 0.000 0.849 174 N CB -0.092 38.387 38.487 -0.013 0.000 1.012 174 N HN 0.156 nan 8.380 nan 0.000 0.423 175 L N 0.562 121.777 121.223 -0.013 0.000 2.141 175 L HA -0.028 4.312 4.340 -0.000 0.000 0.209 175 L C 2.791 179.653 176.870 -0.013 0.000 1.094 175 L CA 0.682 55.514 54.840 -0.014 0.000 0.763 175 L CB -0.422 41.629 42.059 -0.014 0.000 0.908 175 L HN 0.210 nan 8.230 nan 0.000 0.437 176 R N -0.261 120.232 120.500 -0.012 0.000 2.189 176 R HA -0.109 4.231 4.340 -0.000 0.000 0.223 176 R C 2.208 178.501 176.300 -0.012 0.000 1.092 176 R CA 1.295 57.388 56.100 -0.011 0.000 0.989 176 R CB 0.088 30.382 30.300 -0.010 0.000 0.876 176 R HN 0.265 nan 8.270 nan 0.000 0.457 177 S N 0.276 115.968 115.700 -0.013 0.000 2.406 177 S HA 0.024 4.494 4.470 -0.000 0.000 0.224 177 S C 1.557 176.148 174.600 -0.015 0.000 1.030 177 S CA 0.468 58.660 58.200 -0.013 0.000 0.958 177 S CB 0.140 63.333 63.200 -0.013 0.000 0.811 177 S HN 0.236 nan 8.310 nan 0.000 0.489 178 K N 1.647 122.038 120.400 -0.016 0.000 2.063 178 K HA -0.001 4.319 4.320 -0.000 0.000 0.208 178 K C 1.907 178.496 176.600 -0.018 0.000 1.048 178 K CA 1.004 57.280 56.287 -0.017 0.000 0.928 178 K CB -0.675 31.814 32.500 -0.018 0.000 0.713 178 K HN 0.408 nan 8.250 nan 0.000 0.442 179 I N 1.102 121.662 120.570 -0.017 0.000 2.163 179 I HA -0.307 3.863 4.170 -0.000 0.000 0.243 179 I C 2.729 178.836 176.117 -0.018 0.000 1.085 179 I CA 1.251 62.541 61.300 -0.017 0.000 1.347 179 I CB -0.302 37.689 38.000 -0.015 0.000 1.044 179 I HN 0.145 nan 8.210 nan 0.000 0.408 180 Q N 1.700 121.490 119.800 -0.017 0.000 2.124 180 Q HA -0.237 4.103 4.340 -0.000 0.000 0.202 180 Q C 2.070 178.058 176.000 -0.020 0.000 0.977 180 Q CA 1.823 57.615 55.803 -0.018 0.000 0.850 180 Q CB -0.264 28.464 28.738 -0.016 0.000 0.901 180 Q HN 0.373 nan 8.270 nan 0.000 0.429 181 K N -0.466 119.922 120.400 -0.019 0.000 2.057 181 K HA -0.122 4.198 4.320 -0.000 0.000 0.207 181 K C 1.961 178.547 176.600 -0.023 0.000 1.049 181 K CA 1.395 57.670 56.287 -0.021 0.000 0.931 181 K CB -0.208 32.280 32.500 -0.019 0.000 0.714 181 K HN 0.316 nan 8.250 nan 0.000 0.440 182 L N 0.784 121.994 121.223 -0.022 0.000 2.093 182 L HA -0.149 4.190 4.340 -0.000 0.000 0.208 182 L C 2.317 179.171 176.870 -0.026 0.000 1.085 182 L CA 1.342 56.168 54.840 -0.023 0.000 0.755 182 L CB -0.404 41.642 42.059 -0.021 0.000 0.904 182 L HN 0.284 nan 8.230 nan 0.000 0.435 183 E N -0.179 120.005 120.200 -0.025 0.000 2.085 183 E HA -0.183 4.167 4.350 -0.000 0.000 0.194 183 E C 2.325 178.903 176.600 -0.036 0.000 0.994 183 E CA 1.567 57.950 56.400 -0.028 0.000 0.801 183 E CB -0.035 29.650 29.700 -0.025 0.000 0.743 183 E HN 0.380 nan 8.360 nan 0.000 0.453 184 S N 0.931 116.609 115.700 -0.036 0.000 2.357 184 S HA -0.136 4.334 4.470 -0.000 0.000 0.221 184 S C 1.448 176.015 174.600 -0.055 0.000 1.031 184 S CA 1.123 59.296 58.200 -0.045 0.000 0.982 184 S CB -0.228 62.950 63.200 -0.037 0.000 0.853 184 S HN 0.208 nan 8.310 nan 0.000 0.458 185 D N 1.381 121.756 120.400 -0.042 0.000 2.116 185 D HA -0.090 4.550 4.640 -0.000 0.000 0.193 185 D C 1.943 178.213 176.300 -0.050 0.000 0.998 185 D CA 0.908 54.885 54.000 -0.038 0.000 0.836 185 D CB -0.570 40.216 40.800 -0.023 0.000 0.951 185 D HN 0.164 nan 8.370 nan 0.000 0.449 186 V N 0.176 120.064 119.914 -0.044 0.000 2.626 186 V HA -0.180 3.940 4.120 -0.000 0.000 0.252 186 V C 2.446 178.500 176.094 -0.067 0.000 1.067 186 V CA 1.681 63.955 62.300 -0.044 0.000 1.081 186 V CB -0.325 31.478 31.823 -0.032 0.000 0.686 186 V HN 0.194 nan 8.190 nan 0.000 0.468 187 S N -0.293 115.360 115.700 -0.079 0.000 2.387 187 S HA -0.084 4.386 4.470 -0.000 0.000 0.226 187 S C 2.148 176.649 174.600 -0.164 0.000 1.026 187 S CA 1.342 59.484 58.200 -0.096 0.000 0.972 187 S CB -0.173 62.980 63.200 -0.079 0.000 0.814 187 S HN 0.596 nan 8.310 nan 0.000 0.477 188 A N 0.901 123.593 122.820 -0.212 0.000 1.873 188 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 188 A C 2.125 179.336 177.584 -0.622 0.000 1.186 188 A CA 1.929 53.713 52.037 -0.422 0.000 0.616 188 A CB -1.046 17.734 19.000 -0.365 0.000 0.823 188 A HN 0.555 nan 8.150 nan 0.000 0.442 189 Q N -0.477 119.139 119.800 -0.307 0.000 2.096 189 Q HA -0.142 4.198 4.340 -0.000 0.000 0.204 189 Q C 2.015 177.967 176.000 -0.080 0.000 0.982 189 Q CA 2.181 57.919 55.803 -0.108 0.000 0.850 189 Q CB -0.447 28.299 28.738 0.014 0.000 0.901 189 Q HN 0.652 nan 8.270 nan 0.000 0.422 190 M N -0.377 119.166 119.600 -0.095 0.000 2.267 190 M HA -0.208 4.272 4.480 -0.000 0.000 0.263 190 M C 1.639 177.901 176.300 -0.064 0.000 1.063 190 M CA 1.796 57.063 55.300 -0.055 0.000 1.090 190 M CB -0.007 32.560 32.600 -0.054 0.000 1.392 190 M HN 0.202 nan 8.290 nan 0.000 0.422 191 E N -0.164 119.946 120.200 -0.150 0.000 2.046 191 E HA -0.179 4.171 4.350 -0.000 0.000 0.190 191 E C 1.437 178.021 176.600 -0.026 0.000 0.982 191 E CA 1.769 58.087 56.400 -0.136 0.000 0.800 191 E CB -0.426 29.123 29.700 -0.251 0.000 0.756 191 E HN 0.536 nan 8.360 nan 0.000 0.449 192 Y N -0.216 120.080 120.300 -0.006 0.000 2.333 192 Y HA -0.125 4.425 4.550 -0.000 0.000 0.290 192 Y C 2.138 178.036 175.900 -0.004 0.000 1.144 192 Y CA 0.451 58.547 58.100 -0.006 0.000 1.228 192 Y CB -0.840 37.615 38.460 -0.007 0.000 0.985 192 Y HN 0.178 nan 8.280 nan 0.000 0.542 193 C N 0.364 119.746 119.300 0.138 0.000 2.509 193 C HA 0.058 4.518 4.460 -0.000 0.000 0.301 193 C C 2.149 177.169 174.990 0.051 0.000 1.317 193 C CA -0.014 59.052 59.018 0.079 0.000 1.667 193 C CB -1.476 26.296 27.740 0.053 0.000 1.717 193 C HN 0.419 nan 8.230 nan 0.000 0.595 194 R N 0.762 121.294 120.500 0.054 0.000 2.246 194 R HA 0.016 4.356 4.340 -0.000 0.000 0.199 194 R C 0.804 177.125 176.300 0.036 0.000 0.984 194 R CA 0.739 56.860 56.100 0.035 0.000 1.015 194 R CB -0.043 30.274 30.300 0.028 0.000 0.930 194 R HN 0.628 nan 8.270 nan 0.000 0.475 195 T N 0.057 114.640 114.554 0.048 0.000 2.861 195 T HA 0.487 4.837 4.350 -0.000 0.000 0.287 195 T C -2.453 172.266 174.700 0.032 0.000 1.003 195 T CA -1.882 60.239 62.100 0.036 0.000 0.977 195 T CB 2.766 71.655 68.868 0.035 0.000 0.996 195 T HN -0.130 nan 8.240 nan 0.000 0.448 196 P HA 0.417 nan 4.420 nan 0.000 0.278 196 P C 0.055 177.359 177.300 0.008 0.000 1.266 196 P CA -0.581 62.529 63.100 0.016 0.000 0.807 196 P CB 0.543 32.251 31.700 0.013 0.000 1.094 197 C N -0.722 118.581 119.300 0.005 0.000 2.422 197 C HA 0.855 5.315 4.460 -0.000 0.000 0.364 197 C C 0.603 175.592 174.990 -0.002 0.000 1.251 197 C CA -0.252 58.764 59.018 -0.003 0.000 2.441 197 C CB 0.177 27.915 27.740 -0.004 0.000 2.393 197 C HN 0.765 nan 8.230 nan 0.000 0.606 198 T N -0.861 113.689 114.554 -0.006 0.000 2.903 198 T HA 0.773 5.123 4.350 -0.000 0.000 0.299 198 T C -0.545 174.150 174.700 -0.007 0.000 1.093 198 T CA -0.278 61.819 62.100 -0.005 0.000 1.002 198 T CB 1.105 69.969 68.868 -0.005 0.000 1.127 198 T HN 2.049 nan 8.240 nan 0.000 0.488 199 V N -1.620 118.290 119.914 -0.006 0.000 3.141 199 V HA 0.960 5.080 4.120 -0.000 0.000 0.312 199 V C -0.705 175.385 176.094 -0.007 0.000 1.157 199 V CA -1.012 61.283 62.300 -0.007 0.000 1.041 199 V CB 1.936 33.757 31.823 -0.003 0.000 1.071 199 V HN 1.054 nan 8.190 nan 0.000 0.441 200 S N 0.533 116.228 115.700 -0.009 0.000 2.721 200 S HA 0.463 4.933 4.470 -0.000 0.000 0.264 200 S C -0.738 173.861 174.600 -0.001 0.000 1.161 200 S CA -0.370 57.826 58.200 -0.006 0.000 1.113 200 S CB 0.831 64.024 63.200 -0.012 0.000 1.079 200 S HN 0.933 nan 8.310 nan 0.000 0.479 201 c N 3.969 122.573 118.600 0.007 0.000 2.242 201 c HA 0.421 4.991 4.570 -0.000 0.000 0.317 201 c C 0.522 174.623 174.090 0.018 0.000 1.087 201 c CA -1.588 54.752 56.329 0.018 0.000 1.535 201 c CB -1.269 41.252 42.510 0.018 0.000 1.893 201 c HN 0.709 nan 8.230 nan 0.000 0.426 202 N N 1.956 120.674 118.700 0.031 0.000 2.454 202 N HA 0.248 4.988 4.740 -0.000 0.000 0.254 202 N C -0.214 175.299 175.510 0.004 0.000 1.228 202 N CA 0.285 53.349 53.050 0.023 0.000 0.900 202 N CB 0.731 39.242 38.487 0.040 0.000 1.089 202 N HN 0.575 nan 8.380 nan 0.000 0.449 203 I N 2.837 123.399 120.570 -0.013 0.000 2.342 203 I HA 0.226 4.396 4.170 -0.000 0.000 0.291 203 I C -1.717 174.367 176.117 -0.055 0.000 1.010 203 I CA -1.741 59.537 61.300 -0.037 0.000 1.308 203 I CB 0.851 38.841 38.000 -0.017 0.000 1.400 203 I HN 0.213 nan 8.210 nan 0.000 0.488 204 P HA 0.048 nan 4.420 nan 0.000 0.269 204 P C 0.820 178.114 177.300 -0.010 0.000 1.215 204 P CA -0.319 62.724 63.100 -0.095 0.000 0.780 204 P CB 0.921 32.503 31.700 -0.196 0.000 0.898 205 V N 1.916 121.830 119.914 -0.000 0.000 2.283 205 V HA -0.098 4.022 4.120 -0.000 0.000 0.243 205 V C 1.316 177.427 176.094 0.028 0.000 1.039 205 V CA 0.997 63.302 62.300 0.009 0.000 1.016 205 V CB -0.270 31.554 31.823 0.001 0.000 0.650 205 V HN 0.402 nan 8.190 nan 0.000 0.449 206 V N 1.012 120.956 119.914 0.049 0.000 2.557 206 V HA 0.273 4.393 4.120 -0.000 0.000 0.301 206 V C 0.197 176.327 176.094 0.060 0.000 1.026 206 V CA 1.024 63.350 62.300 0.044 0.000 1.137 206 V CB 0.961 32.809 31.823 0.041 0.000 0.917 206 V HN 0.491 nan 8.190 nan 0.000 0.484 207 S N 3.730 119.430 115.700 -0.000 0.000 2.685 207 S HA 1.001 5.471 4.470 -0.000 0.000 0.282 207 S C -0.318 174.242 174.600 -0.067 0.000 1.159 207 S CA 0.098 58.285 58.200 -0.022 0.000 0.833 207 S CB 1.898 65.089 63.200 -0.015 0.000 1.151 207 S HN 1.532 nan 8.310 nan 0.000 0.485 208 G N 0.857 109.604 108.800 -0.089 0.000 2.489 208 G HA2 0.318 4.278 3.960 -0.000 0.000 0.305 208 G HA3 0.318 4.278 3.960 -0.000 0.000 0.305 208 G C -0.476 174.362 174.900 -0.104 0.000 1.311 208 G CA -0.533 44.511 45.100 -0.093 0.000 0.813 208 G HN 0.613 nan 8.290 nan 0.000 0.480 209 K N -0.173 120.174 120.400 -0.087 0.000 2.057 209 K HA 0.055 4.375 4.320 -0.000 0.000 0.207 209 K C 0.599 177.136 176.600 -0.105 0.000 1.049 209 K CA 2.110 58.346 56.287 -0.085 0.000 0.931 209 K CB -0.032 32.436 32.500 -0.053 0.000 0.714 209 K HN 0.594 nan 8.250 nan 0.000 0.440 210 E N -2.453 117.687 120.200 -0.100 0.000 2.343 210 E HA 0.159 4.509 4.350 -0.000 0.000 0.257 210 E C 0.260 176.786 176.600 -0.123 0.000 1.079 210 E CA -0.698 55.645 56.400 -0.096 0.000 0.891 210 E CB -0.100 29.569 29.700 -0.052 0.000 1.732 210 E HN -0.138 nan 8.360 nan 0.000 0.465 211 c N -0.085 118.449 118.600 -0.110 0.000 2.432 211 c HA 0.002 4.572 4.570 -0.000 0.000 0.282 211 c C 2.193 176.175 174.090 -0.180 0.000 1.388 211 c CA 1.159 57.388 56.329 -0.167 0.000 1.777 211 c CB -0.759 41.694 42.510 -0.094 0.000 1.882 211 c HN 0.822 nan 8.230 nan 0.000 0.520 212 E N 1.763 121.878 120.200 -0.143 0.000 2.107 212 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 212 E C 2.031 178.563 176.600 -0.113 0.000 0.982 212 E CA 1.433 57.752 56.400 -0.135 0.000 0.809 212 E CB -0.392 29.251 29.700 -0.095 0.000 0.756 212 E HN 0.675 nan 8.360 nan 0.000 0.459 213 E N -0.286 119.854 120.200 -0.100 0.000 2.150 213 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 213 E C 1.793 178.314 176.600 -0.131 0.000 0.985 213 E CA 1.068 57.413 56.400 -0.092 0.000 0.814 213 E CB -0.035 29.621 29.700 -0.073 0.000 0.752 213 E HN 0.280 nan 8.360 nan 0.000 0.466 214 I N 1.475 121.931 120.570 -0.191 0.000 2.202 214 I HA -0.254 3.916 4.170 -0.000 0.000 0.242 214 I C 2.534 178.511 176.117 -0.233 0.000 1.091 214 I CA 0.818 61.960 61.300 -0.263 0.000 1.368 214 I CB -0.995 36.705 38.000 -0.501 0.000 1.058 214 I HN 0.331 nan 8.210 nan 0.000 0.410 215 I N 1.335 121.774 120.570 -0.218 0.000 2.226 215 I HA -0.270 3.900 4.170 -0.000 0.000 0.245 215 I C 2.605 178.650 176.117 -0.120 0.000 1.100 215 I CA 1.550 62.753 61.300 -0.161 0.000 1.374 215 I CB -0.525 37.392 38.000 -0.139 0.000 1.057 215 I HN 0.221 nan 8.210 nan 0.000 0.413 216 R N 0.402 120.833 120.500 -0.116 0.000 2.120 216 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 216 R C 1.843 178.091 176.300 -0.086 0.000 1.123 216 R CA 0.985 57.026 56.100 -0.098 0.000 0.975 216 R CB -0.123 30.119 30.300 -0.097 0.000 0.866 216 R HN 0.281 nan 8.270 nan 0.000 0.446 217 K N -0.691 119.654 120.400 -0.092 0.000 2.505 217 K HA 0.091 4.411 4.320 -0.000 0.000 0.192 217 K C 0.554 177.115 176.600 -0.066 0.000 1.025 217 K CA 0.565 56.807 56.287 -0.075 0.000 1.086 217 K CB 0.767 33.220 32.500 -0.078 0.000 0.840 217 K HN 0.409 nan 8.250 nan 0.000 0.514 218 G N 0.671 109.428 108.800 -0.071 0.000 2.179 218 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 218 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 218 G C 0.321 175.193 174.900 -0.046 0.000 0.990 218 G CA -0.326 44.743 45.100 -0.052 0.000 0.646 218 G HN 0.422 nan 8.290 nan 0.000 0.517 219 G N 0.169 108.923 108.800 -0.078 0.000 2.396 219 G HA2 0.519 4.479 3.960 -0.000 0.000 0.292 219 G HA3 0.519 4.479 3.960 -0.000 0.000 0.292 219 G C 0.573 175.446 174.900 -0.045 0.000 1.106 219 G CA 0.475 45.543 45.100 -0.052 0.000 1.055 219 G HN 0.491 nan 8.290 nan 0.000 0.424 220 E N 1.118 121.324 120.200 0.009 0.000 2.389 220 E HA 0.006 4.356 4.350 -0.000 0.000 0.199 220 E C 1.297 177.916 176.600 0.032 0.000 0.978 220 E CA 0.344 56.747 56.400 0.005 0.000 0.912 220 E CB 0.433 30.131 29.700 -0.003 0.000 0.907 220 E HN 0.592 nan 8.360 nan 0.000 0.494 221 T N -0.802 113.786 114.554 0.057 0.000 2.909 221 T HA 0.389 4.739 4.350 -0.000 0.000 0.286 221 T C 0.261 175.013 174.700 0.086 0.000 1.002 221 T CA -0.858 61.267 62.100 0.042 0.000 1.074 221 T CB 1.809 70.649 68.868 -0.047 0.000 0.984 221 T HN -0.270 nan 8.240 nan 0.000 0.495 222 S N 2.840 118.575 115.700 0.059 0.000 2.448 222 S HA 0.448 4.917 4.470 -0.000 0.000 0.279 222 S C 0.107 174.643 174.600 -0.107 0.000 1.195 222 S CA -0.700 57.502 58.200 0.002 0.000 1.051 222 S CB -0.257 63.016 63.200 0.121 0.000 0.948 222 S HN 0.900 nan 8.310 nan 0.000 0.493 223 E N 2.123 122.080 120.200 -0.404 0.000 2.331 223 E HA 0.259 4.609 4.350 -0.000 0.000 0.263 223 E C -1.033 175.256 176.600 -0.519 0.000 1.224 223 E CA -1.038 55.131 56.400 -0.384 0.000 0.898 223 E CB 0.641 30.190 29.700 -0.252 0.000 1.591 223 E HN 0.469 nan 8.360 nan 0.000 0.463 224 M N 1.261 120.730 119.600 -0.219 0.000 2.233 224 M HA 0.358 4.838 4.480 -0.000 0.000 0.350 224 M C -1.731 174.398 176.300 -0.284 0.000 1.176 224 M CA 0.104 55.347 55.300 -0.094 0.000 1.150 224 M CB 0.221 32.834 32.600 0.023 0.000 1.530 224 M HN 0.611 nan 8.290 nan 0.000 0.459 225 Y N 2.875 123.138 120.300 -0.062 0.000 2.609 225 Y HA 0.546 5.095 4.550 -0.000 0.000 0.342 225 Y C -1.111 174.753 175.900 -0.060 0.000 1.058 225 Y CA -0.933 57.125 58.100 -0.070 0.000 1.055 225 Y CB 1.622 40.025 38.460 -0.095 0.000 1.292 225 Y HN 0.602 nan 8.280 nan 0.000 0.476 226 L N 3.835 125.128 121.223 0.117 0.000 2.295 226 L HA 0.655 4.995 4.340 -0.000 0.000 0.285 226 L C -0.642 176.192 176.870 -0.061 0.000 1.035 226 L CA -0.585 54.260 54.840 0.009 0.000 0.806 226 L CB 0.672 42.734 42.059 0.006 0.000 1.214 226 L HN 0.515 nan 8.230 nan 0.000 0.426 227 I N 0.743 121.185 120.570 -0.214 0.000 2.828 227 I HA 0.557 4.727 4.170 -0.000 0.000 0.302 227 I C -0.924 174.958 176.117 -0.392 0.000 1.101 227 I CA -0.739 60.391 61.300 -0.284 0.000 1.031 227 I CB 2.203 40.018 38.000 -0.309 0.000 1.231 227 I HN 0.546 nan 8.210 nan 0.000 0.427 228 Q N 3.672 123.323 119.800 -0.248 0.000 2.932 228 Q HA 0.356 4.696 4.340 -0.000 0.000 0.248 228 Q C -2.195 173.735 176.000 -0.117 0.000 0.982 228 Q CA -1.658 54.038 55.803 -0.180 0.000 0.730 228 Q CB 1.985 30.668 28.738 -0.091 0.000 1.249 228 Q HN 0.535 nan 8.270 nan 0.000 0.476 229 P HA -0.124 nan 4.420 nan 0.000 0.218 229 P C -0.275 177.021 177.300 -0.007 0.000 1.146 229 P CA 1.365 64.443 63.100 -0.038 0.000 0.813 229 P CB 0.348 32.063 31.700 0.026 0.000 0.778 230 D N -3.903 116.500 120.400 0.005 0.000 2.769 230 D HA 0.143 4.783 4.640 -0.000 0.000 0.219 230 D C 0.310 176.620 176.300 0.017 0.000 1.245 230 D CA -0.377 53.631 54.000 0.013 0.000 0.801 230 D CB 0.795 41.611 40.800 0.027 0.000 1.598 230 D HN -0.371 nan 8.370 nan 0.000 0.485 231 S N 0.025 115.731 115.700 0.010 0.000 2.537 231 S HA -0.082 4.388 4.470 -0.000 0.000 0.240 231 S C 1.682 176.294 174.600 0.020 0.000 0.981 231 S CA 0.673 58.879 58.200 0.011 0.000 0.948 231 S CB 0.017 63.221 63.200 0.006 0.000 0.759 231 S HN 0.410 nan 8.310 nan 0.000 0.531 232 S N 1.150 116.866 115.700 0.027 0.000 2.338 232 S HA -0.007 4.463 4.470 -0.000 0.000 0.218 232 S C 1.203 175.827 174.600 0.040 0.000 1.032 232 S CA 1.033 59.252 58.200 0.031 0.000 0.999 232 S CB -0.360 62.860 63.200 0.033 0.000 0.905 232 S HN 0.549 nan 8.310 nan 0.000 0.439 233 V N 0.958 120.906 119.914 0.057 0.000 3.211 233 V HA 0.492 4.612 4.120 -0.000 0.000 0.319 233 V C -0.188 175.953 176.094 0.078 0.000 1.096 233 V CA -1.555 60.787 62.300 0.071 0.000 1.029 233 V CB 0.817 32.697 31.823 0.095 0.000 1.137 233 V HN 0.413 nan 8.190 nan 0.000 0.453 234 K N 0.347 120.798 120.400 0.086 0.000 2.326 234 K HA 0.458 4.778 4.320 -0.000 0.000 0.275 234 K C -2.658 174.013 176.600 0.119 0.000 1.018 234 K CA -1.199 55.137 56.287 0.081 0.000 0.962 234 K CB -0.116 32.425 32.500 0.070 0.000 0.953 234 K HN 0.455 nan 8.250 nan 0.000 0.475 235 P HA -0.082 nan 4.420 nan 0.000 0.267 235 P C -1.390 175.966 177.300 0.093 0.000 1.201 235 P CA 0.256 63.352 63.100 -0.007 0.000 0.775 235 P CB 0.066 31.750 31.700 -0.028 0.000 0.854 236 Y N -1.836 118.468 120.300 0.006 0.000 2.562 236 Y HA 0.605 5.155 4.550 -0.000 0.000 0.345 236 Y C -0.232 175.669 175.900 0.002 0.000 1.045 236 Y CA -1.690 56.409 58.100 -0.001 0.000 1.028 236 Y CB 1.072 39.527 38.460 -0.007 0.000 1.297 236 Y HN 0.128 nan 8.280 nan 0.000 0.463 237 R N 1.528 122.162 120.500 0.223 0.000 2.594 237 R HA 0.646 4.986 4.340 -0.000 0.000 0.272 237 R C -1.190 175.210 176.300 0.167 0.000 1.074 237 R CA -0.563 55.610 56.100 0.122 0.000 1.105 237 R CB 1.283 31.609 30.300 0.043 0.000 1.008 237 R HN 0.641 nan 8.270 nan 0.000 0.472 238 V N 2.351 122.339 119.914 0.124 0.000 3.204 238 V HA 0.198 4.318 4.120 -0.000 0.000 0.298 238 V C -1.871 174.356 176.094 0.222 0.000 1.328 238 V CA -0.844 61.565 62.300 0.182 0.000 1.035 238 V CB 2.293 34.246 31.823 0.215 0.000 1.095 238 V HN 0.692 nan 8.190 nan 0.000 0.442 239 Y N 3.243 123.673 120.300 0.216 0.000 2.328 239 Y HA 0.617 5.167 4.550 -0.000 0.000 0.337 239 Y C -0.088 175.971 175.900 0.264 0.000 1.008 239 Y CA -0.340 57.903 58.100 0.237 0.000 1.129 239 Y CB 1.266 39.892 38.460 0.277 0.000 1.185 239 Y HN 0.683 nan 8.280 nan 0.000 0.476 240 c N 5.931 124.409 118.600 -0.203 0.000 2.281 240 c HA 0.234 4.804 4.570 -0.000 0.000 0.325 240 c C -0.349 173.696 174.090 -0.074 0.000 1.282 240 c CA -0.937 55.372 56.329 -0.033 0.000 1.640 240 c CB 0.187 42.671 42.510 -0.043 0.000 2.288 240 c HN 0.733 nan 8.230 nan 0.000 0.507 241 D N 4.033 124.542 120.400 0.183 0.000 2.411 241 D HA 0.220 4.860 4.640 -0.000 0.000 0.225 241 D C 0.472 176.909 176.300 0.228 0.000 1.156 241 D CA -0.170 53.983 54.000 0.254 0.000 0.874 241 D CB 0.717 41.710 40.800 0.322 0.000 1.034 241 D HN 0.406 nan 8.370 nan 0.000 0.502 242 M N 2.828 122.510 119.600 0.138 0.000 2.419 242 M HA 0.144 4.624 4.480 -0.000 0.000 0.252 242 M C 0.327 176.694 176.300 0.112 0.000 1.143 242 M CA 0.110 55.468 55.300 0.097 0.000 0.985 242 M CB -0.528 32.091 32.600 0.032 0.000 1.489 242 M HN 0.280 nan 8.290 nan 0.000 0.484 243 N N -0.345 118.441 118.700 0.143 0.000 2.516 243 N HA 0.041 4.781 4.740 -0.000 0.000 0.197 243 N C 0.066 175.652 175.510 0.126 0.000 1.064 243 N CA 0.226 53.344 53.050 0.112 0.000 0.866 243 N CB 0.464 39.005 38.487 0.090 0.000 1.255 243 N HN 0.069 nan 8.380 nan 0.000 0.447 244 T N 1.883 116.526 114.554 0.148 0.000 2.916 244 T HA 0.030 4.380 4.350 -0.000 0.000 0.303 244 T C -0.115 174.726 174.700 0.235 0.000 1.025 244 T CA 0.058 62.215 62.100 0.095 0.000 1.142 244 T CB 0.494 69.332 68.868 -0.050 0.000 0.947 244 T HN 0.170 nan 8.240 nan 0.000 0.544 245 E N 3.017 123.317 120.200 0.166 0.000 2.103 245 E HA -0.338 4.011 4.350 -0.000 0.000 0.186 245 E C 0.231 177.038 176.600 0.344 0.000 1.392 245 E CA 0.087 56.647 56.400 0.266 0.000 0.691 245 E CB -1.159 28.754 29.700 0.356 0.000 1.068 245 E HN 0.716 nan 8.360 nan 0.000 0.328 246 N N -2.055 116.759 118.700 0.190 0.000 2.828 246 N HA -0.226 4.514 4.740 -0.000 0.000 0.248 246 N C 0.635 176.203 175.510 0.095 0.000 1.044 246 N CA 1.447 54.564 53.050 0.111 0.000 0.851 246 N CB -1.488 37.035 38.487 0.061 0.000 1.136 246 N HN 0.806 nan 8.380 nan 0.000 0.572 247 G N -0.816 108.114 108.800 0.215 0.000 2.749 247 G HA2 0.167 4.127 3.960 -0.000 0.000 0.242 247 G HA3 0.167 4.127 3.960 -0.000 0.000 0.242 247 G C 0.773 175.620 174.900 -0.089 0.000 1.364 247 G CA 1.059 46.262 45.100 0.172 0.000 0.888 247 G HN 1.435 nan 8.290 nan 0.000 0.566 248 G N -2.625 106.119 108.800 -0.094 0.000 2.160 248 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.244 248 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.244 248 G C 0.214 174.937 174.900 -0.294 0.000 1.022 248 G CA 0.971 45.938 45.100 -0.221 0.000 0.741 248 G HN 1.459 nan 8.290 nan 0.000 0.508 249 W N 0.508 121.822 121.300 0.024 0.000 2.361 249 W HA 0.589 5.249 4.660 -0.000 0.000 0.309 249 W C 0.483 177.040 176.519 0.064 0.000 1.122 249 W CA -0.562 56.815 57.345 0.054 0.000 1.208 249 W CB 1.356 30.858 29.460 0.069 0.000 1.246 249 W HN 0.051 nan 8.180 nan 0.000 0.490 250 T N 3.472 118.199 114.554 0.289 0.000 2.738 250 T HA 0.253 4.603 4.350 -0.000 0.000 0.298 250 T C -0.030 174.831 174.700 0.269 0.000 0.962 250 T CA -0.582 61.656 62.100 0.231 0.000 0.972 250 T CB 0.406 69.368 68.868 0.156 0.000 0.928 250 T HN 0.061 nan 8.240 nan 0.000 0.474 251 V N 5.964 126.054 119.914 0.293 0.000 2.521 251 V HA 0.159 4.279 4.120 -0.000 0.000 0.286 251 V C 1.426 177.586 176.094 0.110 0.000 1.034 251 V CA 0.108 62.532 62.300 0.208 0.000 1.045 251 V CB 0.232 32.219 31.823 0.273 0.000 0.974 251 V HN 0.904 nan 8.190 nan 0.000 0.480 252 I N 0.816 121.355 120.570 -0.050 0.000 4.139 252 I HA 0.436 4.606 4.170 -0.000 0.000 0.335 252 I C 0.454 176.296 176.117 -0.460 0.000 1.327 252 I CA 0.361 61.539 61.300 -0.203 0.000 1.112 252 I CB 0.551 38.453 38.000 -0.164 0.000 1.058 252 I HN 0.572 nan 8.210 nan 0.000 0.396 253 Q N 2.032 121.621 119.800 -0.353 0.000 2.386 253 Q HA 0.417 4.757 4.340 -0.000 0.000 0.274 253 Q C -2.118 173.769 176.000 -0.189 0.000 1.011 253 Q CA -0.422 55.266 55.803 -0.192 0.000 0.867 253 Q CB 2.816 31.667 28.738 0.187 0.000 1.409 253 Q HN 0.393 nan 8.270 nan 0.000 0.395 254 N N 1.523 120.150 118.700 -0.121 0.000 2.554 254 N HA 0.404 5.144 4.740 -0.000 0.000 0.271 254 N C -1.984 173.533 175.510 0.011 0.000 1.081 254 N CA -0.328 52.673 53.050 -0.082 0.000 0.994 254 N CB 1.173 39.574 38.487 -0.144 0.000 1.641 254 N HN 0.424 nan 8.380 nan 0.000 0.511 255 R N 2.231 122.712 120.500 -0.030 0.000 2.561 255 R HA 0.420 4.760 4.340 -0.000 0.000 0.297 255 R C -0.029 176.261 176.300 -0.016 0.000 0.969 255 R CA -0.414 55.668 56.100 -0.029 0.000 0.879 255 R CB 1.504 31.781 30.300 -0.039 0.000 1.178 255 R HN 0.894 nan 8.270 nan 0.000 0.445 256 Q N -0.580 119.178 119.800 -0.071 0.000 1.925 256 Q HA 0.117 4.457 4.340 -0.000 0.000 0.211 256 Q C -0.705 175.215 176.000 -0.134 0.000 0.698 256 Q CA -0.049 55.711 55.803 -0.071 0.000 0.840 256 Q CB 0.779 29.476 28.738 -0.068 0.000 1.218 256 Q HN 0.535 nan 8.270 nan 0.000 0.432 257 D N -0.005 120.180 120.400 -0.359 0.000 3.076 257 D HA 0.450 5.090 4.640 -0.000 0.000 0.301 257 D C 0.142 175.800 176.300 -1.070 0.000 1.260 257 D CA -0.186 53.572 54.000 -0.404 0.000 1.027 257 D CB 0.139 40.913 40.800 -0.043 0.000 1.370 257 D HN 0.030 nan 8.370 nan 0.000 0.602 258 G N -1.141 107.357 108.800 -0.504 0.000 4.144 258 G HA2 0.257 4.217 3.960 -0.000 0.000 0.297 258 G HA3 0.257 4.217 3.960 -0.000 0.000 0.297 258 G C 0.727 175.598 174.900 -0.049 0.000 1.090 258 G CA 0.252 45.125 45.100 -0.378 0.000 0.870 258 G HN 0.446 nan 8.290 nan 0.000 0.532 259 S N -0.723 114.957 115.700 -0.033 0.000 2.442 259 S HA 0.037 4.506 4.470 -0.000 0.000 0.236 259 S C 0.794 175.442 174.600 0.081 0.000 1.007 259 S CA 0.507 58.730 58.200 0.037 0.000 0.965 259 S CB 0.056 63.276 63.200 0.034 0.000 0.773 259 S HN 0.059 nan 8.310 nan 0.000 0.504 260 V N 1.847 121.851 119.914 0.149 0.000 2.769 260 V HA 0.455 4.575 4.120 -0.000 0.000 0.312 260 V C -0.703 175.533 176.094 0.237 0.000 1.061 260 V CA -1.070 61.333 62.300 0.172 0.000 0.931 260 V CB 1.830 33.764 31.823 0.185 0.000 1.010 260 V HN 0.235 nan 8.190 nan 0.000 0.433 261 D N 1.588 122.044 120.400 0.092 0.000 2.312 261 D HA 0.293 4.933 4.640 -0.000 0.000 0.252 261 D C -0.103 176.193 176.300 -0.007 0.000 1.150 261 D CA 0.051 54.101 54.000 0.085 0.000 0.870 261 D CB 1.047 41.835 40.800 -0.020 0.000 1.153 261 D HN 0.349 nan 8.370 nan 0.000 0.457 262 F N 1.127 121.115 119.950 0.064 0.000 2.678 262 F HA 0.308 4.835 4.527 -0.000 0.000 0.305 262 F C 1.845 177.724 175.800 0.133 0.000 1.090 262 F CA -0.374 57.705 58.000 0.131 0.000 1.272 262 F CB 0.915 40.086 39.000 0.285 0.000 1.060 262 F HN 0.477 nan 8.300 nan 0.000 0.576 263 G N 1.893 110.823 108.800 0.217 0.000 3.343 263 G HA2 0.325 4.285 3.960 -0.000 0.000 0.264 263 G HA3 0.325 4.285 3.960 -0.000 0.000 0.264 263 G C 0.251 175.307 174.900 0.260 0.000 0.884 263 G CA -0.358 44.895 45.100 0.256 0.000 1.916 263 G HN 0.091 nan 8.290 nan 0.000 0.618 264 R N 0.401 121.031 120.500 0.217 0.000 2.828 264 R HA 0.441 4.781 4.340 -0.000 0.000 0.264 264 R C 0.162 176.589 176.300 0.211 0.000 1.022 264 R CA -0.861 55.279 56.100 0.067 0.000 1.021 264 R CB 1.938 31.892 30.300 -0.577 0.000 1.163 264 R HN 0.214 nan 8.270 nan 0.000 0.494 265 K N 0.427 120.829 120.400 0.003 0.000 2.136 265 K HA -0.035 4.285 4.320 -0.000 0.000 0.237 265 K C 0.973 177.695 176.600 0.204 0.000 1.048 265 K CA -0.364 55.850 56.287 -0.122 0.000 0.880 265 K CB 0.491 32.895 32.500 -0.160 0.000 1.105 265 K HN 0.561 nan 8.250 nan 0.000 0.507 266 W N 1.660 122.973 121.300 0.021 0.000 2.335 266 W HA -0.281 4.379 4.660 -0.000 0.000 0.311 266 W C 1.385 178.002 176.519 0.164 0.000 1.213 266 W CA 2.288 59.720 57.345 0.144 0.000 1.274 266 W CB -0.231 29.285 29.460 0.094 0.000 1.148 266 W HN 0.761 nan 8.180 nan 0.000 0.498 267 D N -0.557 120.024 120.400 0.302 0.000 2.092 267 D HA -0.178 4.462 4.640 -0.000 0.000 0.193 267 D C -0.724 175.623 176.300 0.078 0.000 0.994 267 D CA 2.104 56.208 54.000 0.173 0.000 0.828 267 D CB -1.218 39.674 40.800 0.153 0.000 0.963 267 D HN -0.007 nan 8.370 nan 0.000 0.450 268 P HA -0.150 nan 4.420 nan 0.000 0.216 268 P C 0.826 178.213 177.300 0.146 0.000 1.153 268 P CA 1.161 64.288 63.100 0.045 0.000 0.858 268 P CB -0.127 31.488 31.700 -0.142 0.000 0.789 269 Y N -0.130 120.228 120.300 0.097 0.000 2.352 269 Y HA -0.133 4.417 4.550 -0.000 0.000 0.292 269 Y C 2.455 178.243 175.900 -0.187 0.000 1.136 269 Y CA 1.332 59.446 58.100 0.023 0.000 1.227 269 Y CB -0.461 37.896 38.460 -0.171 0.000 0.991 269 Y HN -0.082 nan 8.280 nan 0.000 0.545 270 K N -0.307 119.996 120.400 -0.161 0.000 2.076 270 K HA -0.144 4.176 4.320 -0.000 0.000 0.204 270 K C 1.681 178.226 176.600 -0.092 0.000 1.051 270 K CA 1.237 57.385 56.287 -0.233 0.000 0.949 270 K CB 0.100 32.516 32.500 -0.141 0.000 0.726 270 K HN 0.173 nan 8.250 nan 0.000 0.443 271 Q N -0.031 119.759 119.800 -0.017 0.000 2.354 271 Q HA 0.136 4.476 4.340 -0.000 0.000 0.203 271 Q C 0.496 176.478 176.000 -0.030 0.000 0.933 271 Q CA 0.941 56.733 55.803 -0.017 0.000 0.901 271 Q CB 0.735 29.482 28.738 0.014 0.000 1.007 271 Q HN 0.508 nan 8.270 nan 0.000 0.495 272 G N 1.433 110.256 108.800 0.039 0.000 2.788 272 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.686 272 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.686 272 G C -0.721 174.213 174.900 0.058 0.000 1.147 272 G CA -0.382 44.708 45.100 -0.017 0.000 0.755 272 G HN 0.218 nan 8.290 nan 0.000 0.634 273 F N -0.269 119.668 119.950 -0.023 0.000 2.715 273 F HA 0.960 5.487 4.527 -0.000 0.000 0.318 273 F C 0.790 176.560 175.800 -0.050 0.000 1.141 273 F CA -0.313 57.631 58.000 -0.093 0.000 0.950 273 F CB 1.113 39.984 39.000 -0.214 0.000 1.374 273 F HN 2.479 nan 8.300 nan 0.000 0.477 274 G N 1.182 110.100 108.800 0.197 0.000 2.627 274 G HA2 -0.013 3.947 3.960 -0.000 0.000 0.214 274 G HA3 -0.013 3.947 3.960 -0.000 0.000 0.214 274 G C -2.014 172.924 174.900 0.064 0.000 1.331 274 G CA -0.765 44.414 45.100 0.132 0.000 0.891 274 G HN 0.987 nan 8.290 nan 0.000 0.539 275 N N 0.168 118.914 118.700 0.077 0.000 2.407 275 N HA 0.408 5.148 4.740 -0.000 0.000 0.277 275 N C 1.344 176.800 175.510 -0.090 0.000 0.995 275 N CA -0.161 52.884 53.050 -0.008 0.000 0.903 275 N CB 2.021 40.523 38.487 0.025 0.000 1.218 275 N HN 0.386 nan 8.380 nan 0.000 0.487 276 V N 0.924 120.638 119.914 -0.334 0.000 2.358 276 V HA -0.025 4.095 4.120 -0.000 0.000 0.246 276 V C 1.020 177.045 176.094 -0.114 0.000 1.047 276 V CA 1.683 63.612 62.300 -0.618 0.000 1.035 276 V CB -0.385 31.104 31.823 -0.557 0.000 0.658 276 V HN 0.825 nan 8.190 nan 0.000 0.452 277 A N -0.971 121.837 122.820 -0.020 0.000 2.602 277 A HA 0.738 5.058 4.320 -0.000 0.000 0.290 277 A C -0.370 177.240 177.584 0.042 0.000 1.114 277 A CA 0.219 52.299 52.037 0.071 0.000 0.683 277 A CB 1.710 20.832 19.000 0.205 0.000 1.281 277 A HN 0.294 nan 8.150 nan 0.000 0.416 278 T N -1.527 113.057 114.554 0.050 0.000 2.864 278 T HA 0.603 4.953 4.350 -0.000 0.000 0.299 278 T C -0.602 174.110 174.700 0.020 0.000 1.166 278 T CA -0.859 61.255 62.100 0.024 0.000 1.007 278 T CB 0.906 69.780 68.868 0.010 0.000 1.219 278 T HN 0.593 nan 8.240 nan 0.000 0.506 279 N N 1.186 119.878 118.700 -0.013 0.000 2.483 279 N HA 0.272 5.012 4.740 -0.000 0.000 0.264 279 N C 0.880 176.353 175.510 -0.061 0.000 1.197 279 N CA -0.174 52.843 53.050 -0.055 0.000 0.927 279 N CB 0.639 39.086 38.487 -0.067 0.000 1.065 279 N HN 0.767 nan 8.380 nan 0.000 0.461 280 T N -0.905 113.585 114.554 -0.107 0.000 3.380 280 T HA 0.019 4.368 4.350 -0.000 0.000 0.250 280 T C -0.162 174.485 174.700 -0.089 0.000 1.082 280 T CA -0.430 61.622 62.100 -0.080 0.000 0.968 280 T CB -0.641 68.177 68.868 -0.083 0.000 1.027 280 T HN 0.626 nan 8.240 nan 0.000 0.575 281 D N 0.893 121.240 120.400 -0.089 0.000 9.024 281 D HA -0.064 4.576 4.640 -0.000 0.000 0.279 281 D C 1.075 177.322 176.300 -0.088 0.000 2.512 281 D CA 1.438 55.395 54.000 -0.071 0.000 2.322 281 D CB -1.129 39.645 40.800 -0.042 0.000 0.967 281 D HN 0.681 nan 8.370 nan 0.000 0.684 282 G N 2.742 111.494 108.800 -0.081 0.000 2.153 282 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.252 282 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.252 282 G C 0.053 174.882 174.900 -0.119 0.000 0.994 282 G CA 0.902 45.957 45.100 -0.076 0.000 0.698 282 G HN 0.564 nan 8.290 nan 0.000 0.521 283 K N 0.427 120.714 120.400 -0.189 0.000 2.397 283 K HA 0.315 4.635 4.320 -0.000 0.000 0.253 283 K C 1.137 177.566 176.600 -0.286 0.000 0.932 283 K CA -0.472 55.611 56.287 -0.340 0.000 0.795 283 K CB 1.250 33.354 32.500 -0.660 0.000 1.159 283 K HN 0.260 nan 8.250 nan 0.000 0.424 284 N N 1.394 119.976 118.700 -0.196 0.000 2.396 284 N HA -0.119 4.621 4.740 -0.000 0.000 0.180 284 N C 0.375 175.867 175.510 -0.029 0.000 1.028 284 N CA 0.823 53.833 53.050 -0.068 0.000 0.893 284 N CB -0.276 38.219 38.487 0.015 0.000 0.967 284 N HN 0.572 nan 8.380 nan 0.000 0.440 285 Y N -0.580 119.704 120.300 -0.026 0.000 2.496 285 Y HA 0.624 5.173 4.550 -0.000 0.000 0.331 285 Y C -0.429 175.457 175.900 -0.022 0.000 1.140 285 Y CA -2.090 55.986 58.100 -0.040 0.000 1.166 285 Y CB 0.608 39.027 38.460 -0.068 0.000 1.249 285 Y HN -0.154 nan 8.280 nan 0.000 0.479 286 c N 3.056 121.765 118.600 0.181 0.000 2.227 286 c HA 0.467 5.037 4.570 -0.000 0.000 0.333 286 c C 1.467 175.725 174.090 0.280 0.000 1.145 286 c CA 0.070 56.482 56.329 0.139 0.000 1.643 286 c CB -0.491 42.077 42.510 0.097 0.000 2.185 286 c HN 1.142 nan 8.230 nan 0.000 0.497 287 G N 2.653 111.628 108.800 0.293 0.000 3.088 287 G HA2 0.253 4.213 3.960 -0.000 0.000 0.217 287 G HA3 0.253 4.213 3.960 -0.000 0.000 0.217 287 G C 0.289 175.426 174.900 0.395 0.000 1.159 287 G CA 0.128 45.458 45.100 0.383 0.000 0.760 287 G HN 0.646 nan 8.290 nan 0.000 0.550 288 L N 2.001 123.376 121.223 0.253 0.000 2.322 288 L HA 0.410 4.750 4.340 -0.000 0.000 0.281 288 L C -2.219 174.612 176.870 -0.067 0.000 1.014 288 L CA -2.278 52.620 54.840 0.095 0.000 0.815 288 L CB 2.669 44.749 42.059 0.035 0.000 1.247 288 L HN -0.100 nan 8.230 nan 0.000 0.421 289 P HA 0.189 nan 4.420 nan 0.000 0.277 289 P C -0.387 176.831 177.300 -0.136 0.000 1.240 289 P CA -0.129 62.655 63.100 -0.526 0.000 0.798 289 P CB 1.796 32.910 31.700 -0.977 0.000 0.979 290 G N 1.348 110.160 108.800 0.019 0.000 2.702 290 G HA2 0.317 4.277 3.960 -0.000 0.000 0.254 290 G HA3 0.317 4.277 3.960 -0.000 0.000 0.254 290 G C -0.798 174.211 174.900 0.181 0.000 1.380 290 G CA -0.582 44.565 45.100 0.079 0.000 1.042 290 G HN 0.476 nan 8.290 nan 0.000 0.557 291 E N -0.143 120.180 120.200 0.205 0.000 2.156 291 E HA 0.479 4.829 4.350 -0.000 0.000 0.279 291 E C -1.400 175.433 176.600 0.388 0.000 0.965 291 E CA -0.247 56.321 56.400 0.280 0.000 0.789 291 E CB 1.687 31.559 29.700 0.287 0.000 1.098 291 E HN 0.513 nan 8.360 nan 0.000 0.397 292 Y N 0.173 120.587 120.300 0.190 0.000 2.750 292 Y HA 0.492 5.042 4.550 -0.000 0.000 0.335 292 Y C -1.979 173.939 175.900 0.030 0.000 1.252 292 Y CA -1.425 56.669 58.100 -0.010 0.000 1.064 292 Y CB 1.173 39.596 38.460 -0.063 0.000 1.321 292 Y HN 0.573 nan 8.280 nan 0.000 0.451 293 W N 4.869 125.895 121.300 -0.457 0.000 2.619 293 W HA 0.370 5.030 4.660 -0.000 0.000 0.327 293 W C -0.397 175.992 176.519 -0.216 0.000 1.027 293 W CA -0.997 56.060 57.345 -0.480 0.000 1.233 293 W CB 2.248 31.070 29.460 -1.063 0.000 1.370 293 W HN 0.882 nan 8.180 nan 0.000 0.453 294 L N 5.337 126.270 121.223 -0.485 0.000 2.042 294 L HA 0.136 4.476 4.340 -0.000 0.000 0.210 294 L C 0.866 177.520 176.870 -0.359 0.000 1.076 294 L CA 2.765 57.464 54.840 -0.235 0.000 0.749 294 L CB -0.741 41.199 42.059 -0.199 0.000 0.893 294 L HN 0.677 nan 8.230 nan 0.000 0.432 295 G N -1.660 106.780 108.800 -0.599 0.000 2.931 295 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.675 295 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.675 295 G C 0.069 174.771 174.900 -0.330 0.000 1.339 295 G CA -0.047 44.889 45.100 -0.274 0.000 0.866 295 G HN 0.268 nan 8.290 nan 0.000 0.616 296 N N 0.315 118.817 118.700 -0.331 0.000 2.149 296 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 296 N C 1.443 176.679 175.510 -0.456 0.000 1.019 296 N CA 1.304 53.932 53.050 -0.703 0.000 0.857 296 N CB 0.063 37.451 38.487 -1.833 0.000 0.997 296 N HN 0.569 nan 8.380 nan 0.000 0.426 297 D N 1.111 121.379 120.400 -0.220 0.000 2.097 297 D HA -0.096 4.544 4.640 -0.000 0.000 0.197 297 D C 1.744 178.019 176.300 -0.042 0.000 0.984 297 D CA 1.158 55.169 54.000 0.018 0.000 0.826 297 D CB -0.052 40.771 40.800 0.039 0.000 0.973 297 D HN 0.235 nan 8.370 nan 0.000 0.460 298 K N 0.312 120.632 120.400 -0.134 0.000 2.057 298 K HA -0.087 4.233 4.320 -0.000 0.000 0.207 298 K C 2.137 178.698 176.600 -0.065 0.000 1.049 298 K CA 0.586 56.798 56.287 -0.125 0.000 0.931 298 K CB 0.079 32.391 32.500 -0.313 0.000 0.714 298 K HN 0.096 nan 8.250 nan 0.000 0.440 299 I N 0.909 121.401 120.570 -0.130 0.000 2.127 299 I HA -0.280 3.889 4.170 -0.000 0.000 0.241 299 I C 2.561 178.638 176.117 -0.066 0.000 1.075 299 I CA 1.384 62.628 61.300 -0.094 0.000 1.334 299 I CB -1.432 36.499 38.000 -0.115 0.000 1.040 299 I HN 0.164 nan 8.210 nan 0.000 0.405 300 S N 0.117 115.795 115.700 -0.037 0.000 2.359 300 S HA -0.267 4.203 4.470 -0.000 0.000 0.224 300 S C 2.056 176.651 174.600 -0.010 0.000 1.035 300 S CA 1.710 59.911 58.200 0.001 0.000 1.018 300 S CB -0.284 62.996 63.200 0.134 0.000 0.876 300 S HN 0.448 nan 8.310 nan 0.000 0.448 301 Q N 0.498 120.307 119.800 0.016 0.000 2.124 301 Q HA -0.074 4.266 4.340 -0.000 0.000 0.202 301 Q C 2.227 178.236 176.000 0.015 0.000 0.977 301 Q CA 1.439 57.256 55.803 0.025 0.000 0.850 301 Q CB -0.430 28.338 28.738 0.050 0.000 0.901 301 Q HN 0.635 nan 8.270 nan 0.000 0.429 302 L N 0.311 121.545 121.223 0.018 0.000 2.056 302 L HA -0.149 4.191 4.340 -0.000 0.000 0.207 302 L C 2.545 179.401 176.870 -0.022 0.000 1.078 302 L CA 1.800 56.652 54.840 0.020 0.000 0.749 302 L CB -0.740 41.351 42.059 0.054 0.000 0.901 302 L HN 0.321 nan 8.230 nan 0.000 0.433 303 T N -3.372 111.137 114.554 -0.075 0.000 3.113 303 T HA -0.098 4.252 4.350 -0.000 0.000 0.263 303 T C 1.786 176.419 174.700 -0.111 0.000 1.143 303 T CA 0.517 62.535 62.100 -0.136 0.000 1.090 303 T CB -0.129 68.529 68.868 -0.349 0.000 0.922 303 T HN 0.261 nan 8.240 nan 0.000 0.521 304 R N -0.515 119.942 120.500 -0.072 0.000 2.312 304 R HA 0.415 4.755 4.340 -0.000 0.000 0.205 304 R C 2.171 178.448 176.300 -0.037 0.000 0.904 304 R CA 0.017 56.086 56.100 -0.053 0.000 1.052 304 R CB -0.113 30.167 30.300 -0.033 0.000 1.014 304 R HN 0.410 nan 8.270 nan 0.000 0.503 305 M N -0.278 119.302 119.600 -0.034 0.000 2.213 305 M HA -0.008 4.472 4.480 -0.000 0.000 0.263 305 M C 0.912 177.185 176.300 -0.044 0.000 1.062 305 M CA 1.205 56.487 55.300 -0.031 0.000 1.105 305 M CB 0.222 32.806 32.600 -0.027 0.000 1.385 305 M HN 0.202 nan 8.290 nan 0.000 0.417 306 G N -0.646 108.118 108.800 -0.059 0.000 2.356 306 G HA2 0.308 4.268 3.960 -0.000 0.000 0.294 306 G HA3 0.308 4.268 3.960 -0.000 0.000 0.294 306 G C -3.049 171.805 174.900 -0.077 0.000 1.423 306 G CA -1.109 43.947 45.100 -0.074 0.000 0.806 306 G HN -0.122 nan 8.290 nan 0.000 0.527 307 P HA 0.207 nan 4.420 nan 0.000 0.263 307 P C -0.377 176.909 177.300 -0.022 0.000 1.168 307 P CA 0.654 63.733 63.100 -0.036 0.000 0.759 307 P CB 0.524 32.243 31.700 0.032 0.000 0.782 308 T N 2.180 116.723 114.554 -0.019 0.000 2.886 308 T HA 0.360 4.710 4.350 -0.000 0.000 0.292 308 T C -0.128 174.614 174.700 0.070 0.000 1.012 308 T CA -0.782 61.344 62.100 0.043 0.000 0.982 308 T CB 1.662 70.561 68.868 0.053 0.000 1.018 308 T HN 0.443 nan 8.240 nan 0.000 0.451 309 E N 1.955 122.239 120.200 0.139 0.000 2.227 309 E HA 0.739 5.088 4.350 -0.000 0.000 0.268 309 E C -1.180 175.537 176.600 0.195 0.000 0.990 309 E CA -1.120 55.351 56.400 0.119 0.000 0.856 309 E CB 1.574 31.439 29.700 0.275 0.000 1.159 309 E HN 0.326 nan 8.360 nan 0.000 0.401 310 L N 2.342 123.572 121.223 0.012 0.000 2.381 310 L HA 0.436 4.776 4.340 -0.000 0.000 0.274 310 L C -1.887 174.875 176.870 -0.180 0.000 0.988 310 L CA -0.961 53.842 54.840 -0.061 0.000 0.824 310 L CB 1.824 43.632 42.059 -0.418 0.000 1.263 310 L HN 0.651 nan 8.230 nan 0.000 0.410 311 L N 6.449 127.559 121.223 -0.189 0.000 2.319 311 L HA 0.643 4.983 4.340 -0.000 0.000 0.281 311 L C -1.197 175.507 176.870 -0.276 0.000 1.005 311 L CA -0.085 54.542 54.840 -0.355 0.000 0.828 311 L CB 1.189 42.740 42.059 -0.846 0.000 1.227 311 L HN 0.562 nan 8.230 nan 0.000 0.415 312 I N 4.671 125.109 120.570 -0.220 0.000 2.362 312 I HA 0.417 4.587 4.170 -0.000 0.000 0.289 312 I C -0.343 175.575 176.117 -0.331 0.000 0.994 312 I CA -0.488 60.676 61.300 -0.226 0.000 1.158 312 I CB 1.591 39.485 38.000 -0.175 0.000 1.315 312 I HN 0.605 nan 8.210 nan 0.000 0.451 313 E N 7.606 127.628 120.200 -0.297 0.000 2.244 313 E HA 0.759 5.109 4.350 -0.000 0.000 0.266 313 E C -0.837 175.600 176.600 -0.271 0.000 0.914 313 E CA -0.897 55.319 56.400 -0.307 0.000 0.794 313 E CB 2.763 32.310 29.700 -0.256 0.000 1.210 313 E HN 0.527 nan 8.360 nan 0.000 0.414 314 M N -0.225 119.205 119.600 -0.284 0.000 2.644 314 M HA 0.607 5.087 4.480 -0.000 0.000 0.273 314 M C -1.526 174.717 176.300 -0.094 0.000 1.253 314 M CA -0.846 54.356 55.300 -0.163 0.000 0.852 314 M CB 2.732 35.255 32.600 -0.128 0.000 1.708 314 M HN 0.453 nan 8.290 nan 0.000 0.471 315 E N 1.495 121.717 120.200 0.036 0.000 2.321 315 E HA 0.363 4.713 4.350 -0.000 0.000 0.278 315 E C -1.942 174.728 176.600 0.116 0.000 0.902 315 E CA -0.568 55.882 56.400 0.083 0.000 0.758 315 E CB 2.447 32.113 29.700 -0.056 0.000 1.213 315 E HN 0.826 nan 8.360 nan 0.000 0.426 316 D N 1.417 121.938 120.400 0.202 0.000 2.451 316 D HA 0.100 4.740 4.640 -0.000 0.000 0.259 316 D C 0.378 176.673 176.300 -0.009 0.000 1.201 316 D CA -0.391 53.700 54.000 0.151 0.000 1.028 316 D CB 0.303 41.068 40.800 -0.058 0.000 1.095 316 D HN 0.500 nan 8.370 nan 0.000 0.539 317 W N -0.700 120.696 121.300 0.161 0.000 2.848 317 W HA 0.147 4.807 4.660 -0.000 0.000 0.241 317 W C 1.449 177.993 176.519 0.042 0.000 1.289 317 W CA 0.105 57.472 57.345 0.036 0.000 1.396 317 W CB -0.132 29.306 29.460 -0.036 0.000 1.138 317 W HN 0.330 nan 8.180 nan 0.000 0.677 318 K N -0.818 119.683 120.400 0.168 0.000 2.355 318 K HA 0.272 4.592 4.320 -0.000 0.000 0.198 318 K C 1.479 178.118 176.600 0.065 0.000 1.039 318 K CA 0.610 56.965 56.287 0.112 0.000 1.075 318 K CB 0.764 33.319 32.500 0.091 0.000 0.870 318 K HN 0.050 nan 8.250 nan 0.000 0.540 319 G N 1.893 110.718 108.800 0.041 0.000 2.176 319 G HA2 -0.169 3.790 3.960 -0.000 0.000 0.232 319 G HA3 -0.169 3.790 3.960 -0.000 0.000 0.232 319 G C -0.456 174.475 174.900 0.051 0.000 0.986 319 G CA -0.278 44.836 45.100 0.024 0.000 0.643 319 G HN 0.219 nan 8.290 nan 0.000 0.522 320 D N 0.950 121.416 120.400 0.109 0.000 2.304 320 D HA 0.535 5.175 4.640 -0.000 0.000 0.247 320 D C 0.527 176.941 176.300 0.189 0.000 1.089 320 D CA 0.439 54.538 54.000 0.164 0.000 0.910 320 D CB 1.071 42.025 40.800 0.255 0.000 1.199 320 D HN 0.385 nan 8.370 nan 0.000 0.426 321 K N 0.303 120.719 120.400 0.027 0.000 2.426 321 K HA 0.654 4.974 4.320 -0.000 0.000 0.251 321 K C -0.671 175.694 176.600 -0.393 0.000 0.941 321 K CA -0.962 55.229 56.287 -0.159 0.000 0.808 321 K CB 2.567 34.987 32.500 -0.134 0.000 1.265 321 K HN 0.283 nan 8.250 nan 0.000 0.432 322 V N -1.747 117.782 119.914 -0.641 0.000 3.206 322 V HA 0.701 4.821 4.120 -0.000 0.000 0.305 322 V C -1.536 174.212 176.094 -0.577 0.000 1.257 322 V CA -1.066 60.804 62.300 -0.716 0.000 1.057 322 V CB 1.978 33.062 31.823 -1.231 0.000 1.075 322 V HN 0.931 nan 8.190 nan 0.000 0.443 323 K N 0.989 121.099 120.400 -0.485 0.000 2.522 323 K HA 0.966 5.286 4.320 -0.000 0.000 0.275 323 K C -1.136 175.255 176.600 -0.348 0.000 1.006 323 K CA -0.570 55.468 56.287 -0.415 0.000 0.890 323 K CB 2.438 34.749 32.500 -0.315 0.000 1.475 323 K HN 1.712 nan 8.250 nan 0.000 0.441 324 A N 1.542 124.182 122.820 -0.301 0.000 2.385 324 A HA 0.380 4.700 4.320 -0.000 0.000 0.290 324 A C -1.744 175.723 177.584 -0.196 0.000 1.094 324 A CA -0.623 51.327 52.037 -0.146 0.000 0.729 324 A CB 0.820 19.792 19.000 -0.046 0.000 1.194 324 A HN 0.713 nan 8.150 nan 0.000 0.442 325 H N 2.301 121.131 119.070 -0.400 0.000 2.466 325 H HA 0.597 5.152 4.556 -0.000 0.000 0.338 325 H C -1.912 173.158 175.328 -0.430 0.000 1.091 325 H CA -0.256 55.605 56.048 -0.312 0.000 1.207 325 H CB 1.012 30.641 29.762 -0.221 0.000 1.466 325 H HN 0.584 nan 8.280 nan 0.000 0.493 326 Y N 2.302 122.450 120.300 -0.254 0.000 2.331 326 Y HA 0.234 4.783 4.550 -0.000 0.000 0.334 326 Y C 1.269 177.048 175.900 -0.202 0.000 0.960 326 Y CA -0.380 57.675 58.100 -0.075 0.000 1.130 326 Y CB 2.250 40.681 38.460 -0.050 0.000 1.164 326 Y HN 0.858 nan 8.280 nan 0.000 0.458 327 G N 1.864 110.698 108.800 0.057 0.000 2.598 327 G HA2 0.221 4.180 3.960 -0.000 0.000 0.215 327 G HA3 0.221 4.180 3.960 -0.000 0.000 0.215 327 G C 0.504 175.153 174.900 -0.418 0.000 1.131 327 G CA 0.617 45.604 45.100 -0.188 0.000 0.785 327 G HN 0.821 nan 8.290 nan 0.000 0.539 328 G N -0.824 107.900 108.800 -0.127 0.000 2.687 328 G HA2 0.522 4.482 3.960 -0.000 0.000 0.301 328 G HA3 0.522 4.482 3.960 -0.000 0.000 0.301 328 G C -2.009 172.944 174.900 0.088 0.000 1.416 328 G CA -0.685 44.360 45.100 -0.091 0.000 1.005 328 G HN 0.161 nan 8.290 nan 0.000 0.509 329 F N 2.259 122.135 119.950 -0.124 0.000 2.605 329 F HA 0.733 5.260 4.527 -0.000 0.000 0.320 329 F C -0.587 175.140 175.800 -0.121 0.000 1.159 329 F CA -0.734 57.184 58.000 -0.137 0.000 0.999 329 F CB 2.131 41.070 39.000 -0.102 0.000 1.258 329 F HN 0.749 nan 8.300 nan 0.000 0.464 330 T N 2.637 116.869 114.554 -0.535 0.000 2.923 330 T HA 0.786 5.136 4.350 -0.000 0.000 0.311 330 T C -1.998 172.342 174.700 -0.601 0.000 1.183 330 T CA -0.821 60.948 62.100 -0.550 0.000 1.020 330 T CB 1.491 70.213 68.868 -0.244 0.000 1.165 330 T HN 0.532 nan 8.240 nan 0.000 0.482 331 V N 3.197 122.834 119.914 -0.462 0.000 2.525 331 V HA 0.450 4.570 4.120 -0.000 0.000 0.299 331 V C -0.292 175.795 176.094 -0.011 0.000 1.034 331 V CA -0.863 61.316 62.300 -0.200 0.000 0.863 331 V CB 1.783 33.532 31.823 -0.123 0.000 0.999 331 V HN 0.911 nan 8.190 nan 0.000 0.423 332 Q N 2.616 122.471 119.800 0.092 0.000 2.500 332 Q HA 0.256 4.596 4.340 -0.000 0.000 0.215 332 Q C 0.294 176.388 176.000 0.158 0.000 1.062 332 Q CA -0.225 55.637 55.803 0.098 0.000 0.996 332 Q CB 0.672 29.471 28.738 0.102 0.000 1.239 332 Q HN 0.950 nan 8.270 nan 0.000 0.578 333 N N -0.923 117.820 118.700 0.072 0.000 2.285 333 N HA -0.090 4.649 4.740 -0.000 0.000 0.262 333 N C 0.677 176.046 175.510 -0.235 0.000 1.299 333 N CA -0.014 53.056 53.050 0.034 0.000 0.930 333 N CB 0.276 38.770 38.487 0.013 0.000 1.157 333 N HN 0.674 nan 8.380 nan 0.000 0.532 334 E N -1.078 118.867 120.200 -0.424 0.000 2.204 334 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 334 E C 1.587 178.007 176.600 -0.300 0.000 0.990 334 E CA 1.086 57.054 56.400 -0.719 0.000 0.821 334 E CB -0.360 29.133 29.700 -0.346 0.000 0.750 334 E HN 0.667 nan 8.360 nan 0.000 0.477 335 A N 0.917 123.639 122.820 -0.163 0.000 2.019 335 A HA -0.114 4.206 4.320 -0.000 0.000 0.219 335 A C 1.579 179.090 177.584 -0.122 0.000 1.164 335 A CA 1.104 53.075 52.037 -0.109 0.000 0.644 335 A CB -0.166 18.795 19.000 -0.065 0.000 0.805 335 A HN 0.251 nan 8.150 nan 0.000 0.449 336 N N -0.485 118.148 118.700 -0.112 0.000 2.273 336 N HA 0.122 4.862 4.740 -0.000 0.000 0.231 336 N C -0.671 174.786 175.510 -0.088 0.000 1.134 336 N CA 0.034 53.037 53.050 -0.078 0.000 0.856 336 N CB 0.475 38.983 38.487 0.034 0.000 1.068 336 N HN 0.304 nan 8.380 nan 0.000 0.510 337 K N 0.180 120.497 120.400 -0.139 0.000 3.035 337 K HA -0.232 4.088 4.320 -0.000 0.000 0.262 337 K C -0.863 175.954 176.600 0.363 0.000 1.024 337 K CA 0.242 56.558 56.287 0.047 0.000 0.748 337 K CB -2.266 30.145 32.500 -0.148 0.000 1.247 337 K HN 0.274 nan 8.250 nan 0.000 0.482 338 Y N -1.934 118.555 120.300 0.315 0.000 3.225 338 Y HA -0.338 4.212 4.550 -0.000 0.000 0.211 338 Y C 0.936 177.163 175.900 0.546 0.000 1.223 338 Y CA 1.250 59.552 58.100 0.336 0.000 1.284 338 Y CB -2.112 36.477 38.460 0.215 0.000 1.367 338 Y HN 0.530 nan 8.280 nan 0.000 0.566 339 Q N 0.679 120.824 119.800 0.576 0.000 2.349 339 Q HA 0.286 4.626 4.340 -0.000 0.000 0.287 339 Q C 0.312 176.425 176.000 0.187 0.000 1.044 339 Q CA 0.051 56.168 55.803 0.523 0.000 0.918 339 Q CB 0.549 29.582 28.738 0.492 0.000 1.242 339 Q HN 0.607 nan 8.270 nan 0.000 0.405 340 I N 1.732 122.249 120.570 -0.089 0.000 2.676 340 I HA 0.443 4.613 4.170 -0.000 0.000 0.309 340 I C -0.951 174.992 176.117 -0.291 0.000 0.990 340 I CA -0.228 60.788 61.300 -0.474 0.000 1.168 340 I CB 1.781 39.032 38.000 -1.247 0.000 1.343 340 I HN 0.643 nan 8.210 nan 0.000 0.482 341 S N 6.147 121.687 115.700 -0.266 0.000 2.562 341 S HA 0.651 5.121 4.470 -0.000 0.000 0.274 341 S C -1.428 173.109 174.600 -0.106 0.000 1.160 341 S CA -0.490 57.613 58.200 -0.162 0.000 0.933 341 S CB 1.208 64.338 63.200 -0.117 0.000 1.100 341 S HN 0.699 nan 8.310 nan 0.000 0.468 342 V N 2.194 122.039 119.914 -0.115 0.000 2.971 342 V HA 0.960 5.080 4.120 -0.000 0.000 0.309 342 V C -0.916 175.167 176.094 -0.020 0.000 1.130 342 V CA -0.825 61.412 62.300 -0.106 0.000 0.964 342 V CB 1.445 33.005 31.823 -0.437 0.000 1.029 342 V HN 1.124 nan 8.190 nan 0.000 0.427 343 N N 0.672 119.430 118.700 0.098 0.000 3.243 343 N HA 0.487 5.227 4.740 -0.000 0.000 0.280 343 N C -0.931 174.722 175.510 0.237 0.000 1.545 343 N CA -0.706 52.439 53.050 0.158 0.000 0.854 343 N CB 0.883 39.409 38.487 0.065 0.000 1.612 343 N HN 0.795 nan 8.380 nan 0.000 0.577 344 K N -1.042 119.467 120.400 0.182 0.000 3.653 344 K HA -0.269 4.050 4.320 -0.000 0.000 0.275 344 K C -1.339 175.370 176.600 0.182 0.000 0.962 344 K CA 0.351 56.727 56.287 0.148 0.000 0.773 344 K CB -1.667 30.870 32.500 0.061 0.000 1.463 344 K HN 0.541 nan 8.250 nan 0.000 0.450 345 Y N 1.998 122.348 120.300 0.083 0.000 2.304 345 Y HA 0.330 4.880 4.550 -0.000 0.000 0.327 345 Y C 0.255 176.112 175.900 -0.072 0.000 1.209 345 Y CA -0.390 57.651 58.100 -0.099 0.000 1.299 345 Y CB 0.822 39.248 38.460 -0.057 0.000 1.249 345 Y HN 0.353 nan 8.280 nan 0.000 0.519 346 R N 3.687 123.421 120.500 -1.276 0.000 2.572 346 R HA 0.731 5.071 4.340 -0.000 0.000 0.273 346 R C -1.368 174.321 176.300 -1.019 0.000 1.168 346 R CA -0.273 55.213 56.100 -1.024 0.000 1.021 346 R CB 1.017 31.062 30.300 -0.425 0.000 1.249 346 R HN 1.035 nan 8.270 nan 0.000 0.423 347 G N 0.066 108.359 108.800 -0.845 0.000 2.341 347 G HA2 0.347 4.307 3.960 -0.000 0.000 0.299 347 G HA3 0.347 4.307 3.960 -0.000 0.000 0.299 347 G C -0.249 174.552 174.900 -0.165 0.000 1.274 347 G CA -0.234 44.628 45.100 -0.397 0.000 0.853 347 G HN 0.775 nan 8.290 nan 0.000 0.493 348 T N -3.103 111.364 114.554 -0.145 0.000 3.058 348 T HA 0.510 4.860 4.350 -0.000 0.000 0.278 348 T C 1.798 176.380 174.700 -0.196 0.000 0.974 348 T CA 1.502 63.516 62.100 -0.144 0.000 0.893 348 T CB 0.899 69.635 68.868 -0.221 0.000 1.138 348 T HN 1.319 nan 8.240 nan 0.000 0.529 349 A N 1.388 124.090 122.820 -0.197 0.000 2.081 349 A HA 0.681 5.001 4.320 -0.000 0.000 0.214 349 A C 1.434 179.156 177.584 0.230 0.000 1.158 349 A CA 0.465 52.347 52.037 -0.259 0.000 0.724 349 A CB -0.683 17.930 19.000 -0.645 0.000 0.826 349 A HN 1.558 nan 8.150 nan 0.000 0.463 350 G N -0.609 108.378 108.800 0.312 0.000 2.906 350 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.686 350 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.686 350 G C -0.399 174.585 174.900 0.140 0.000 1.170 350 G CA -0.175 45.099 45.100 0.290 0.000 0.775 350 G HN 0.485 nan 8.290 nan 0.000 0.630 351 N N 1.314 119.790 118.700 -0.374 0.000 3.103 351 N HA 0.351 5.091 4.740 -0.000 0.000 0.305 351 N C 1.846 177.266 175.510 -0.150 0.000 1.232 351 N CA 0.492 53.118 53.050 -0.706 0.000 1.190 351 N CB -0.119 37.748 38.487 -1.033 0.000 1.461 351 N HN 0.885 nan 8.380 nan 0.000 0.538 352 A N 2.314 125.130 122.820 -0.007 0.000 1.908 352 A HA -0.151 4.169 4.320 -0.000 0.000 0.218 352 A C 2.043 179.577 177.584 -0.084 0.000 1.181 352 A CA 0.937 52.857 52.037 -0.195 0.000 0.627 352 A CB -0.313 18.215 19.000 -0.786 0.000 0.818 352 A HN 0.603 nan 8.150 nan 0.000 0.445 353 L N -1.600 119.653 121.223 0.049 0.000 2.046 353 L HA -0.209 4.131 4.340 -0.000 0.000 0.208 353 L C 2.793 179.653 176.870 -0.016 0.000 1.077 353 L CA 1.832 56.713 54.840 0.069 0.000 0.747 353 L CB -0.541 41.470 42.059 -0.080 0.000 0.896 353 L HN 0.448 nan 8.230 nan 0.000 0.432 354 M N -1.274 118.323 119.600 -0.005 0.000 2.466 354 M HA -0.038 4.442 4.480 -0.000 0.000 0.265 354 M C 1.079 177.355 176.300 -0.039 0.000 1.122 354 M CA 0.990 56.279 55.300 -0.017 0.000 1.157 354 M CB -0.010 32.621 32.600 0.052 0.000 1.352 354 M HN 0.086 nan 8.290 nan 0.000 0.464 355 D N 0.039 120.407 120.400 -0.053 0.000 2.392 355 D HA 0.269 4.908 4.640 -0.000 0.000 0.206 355 D C 0.994 177.245 176.300 -0.081 0.000 1.046 355 D CA 0.791 54.756 54.000 -0.058 0.000 0.865 355 D CB 0.513 41.285 40.800 -0.047 0.000 0.969 355 D HN 0.364 nan 8.370 nan 0.000 0.509 356 G N 0.979 109.711 108.800 -0.112 0.000 2.796 356 G HA2 0.027 3.986 3.960 -0.000 0.000 0.571 356 G HA3 0.027 3.986 3.960 -0.000 0.000 0.571 356 G C -0.010 174.825 174.900 -0.109 0.000 1.370 356 G CA -0.539 44.477 45.100 -0.140 0.000 0.856 356 G HN 0.447 nan 8.290 nan 0.000 0.538 357 A N 0.074 122.829 122.820 -0.108 0.000 2.548 357 A HA 0.577 4.897 4.320 -0.000 0.000 0.247 357 A C 1.844 179.403 177.584 -0.042 0.000 1.067 357 A CA 1.341 53.333 52.037 -0.074 0.000 0.757 357 A CB 0.089 19.043 19.000 -0.077 0.000 0.996 357 A HN 2.394 nan 8.150 nan 0.000 0.504 358 S N 1.919 117.612 115.700 -0.012 0.000 2.402 358 S HA -0.187 4.282 4.470 -0.000 0.000 0.229 358 S C 1.422 176.025 174.600 0.005 0.000 1.021 358 S CA 1.159 59.362 58.200 0.006 0.000 0.974 358 S CB -0.255 62.967 63.200 0.037 0.000 0.800 358 S HN 0.873 nan 8.310 nan 0.000 0.484 359 Q N 1.181 120.983 119.800 0.005 0.000 2.329 359 Q HA 0.306 4.646 4.340 -0.000 0.000 0.208 359 Q C 0.114 176.107 176.000 -0.011 0.000 0.934 359 Q CA 0.077 55.882 55.803 0.004 0.000 0.951 359 Q CB -0.512 28.233 28.738 0.012 0.000 1.017 359 Q HN 0.541 nan 8.270 nan 0.000 0.490 360 L N 0.846 122.056 121.223 -0.023 0.000 2.333 360 L HA 0.563 4.903 4.340 -0.000 0.000 0.269 360 L C -0.190 176.663 176.870 -0.030 0.000 1.010 360 L CA -1.071 53.748 54.840 -0.034 0.000 0.818 360 L CB 1.840 43.865 42.059 -0.056 0.000 1.306 360 L HN 0.039 nan 8.230 nan 0.000 0.430 361 M N 0.529 120.111 119.600 -0.030 0.000 2.508 361 M HA 0.408 4.888 4.480 -0.000 0.000 0.327 361 M C 0.915 177.198 176.300 -0.029 0.000 1.160 361 M CA -0.371 54.914 55.300 -0.025 0.000 0.980 361 M CB 0.966 33.554 32.600 -0.019 0.000 1.693 361 M HN 0.813 nan 8.290 nan 0.000 0.452 362 G N 1.927 110.712 108.800 -0.025 0.000 2.686 362 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.359 362 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.359 362 G C 0.961 175.841 174.900 -0.034 0.000 1.222 362 G CA 1.246 46.330 45.100 -0.025 0.000 0.956 362 G HN 0.873 nan 8.290 nan 0.000 0.565 363 E N 0.229 120.410 120.200 -0.032 0.000 2.097 363 E HA -0.216 4.134 4.350 -0.000 0.000 0.196 363 E C 2.415 178.983 176.600 -0.054 0.000 1.000 363 E CA 1.523 57.901 56.400 -0.038 0.000 0.804 363 E CB -0.197 29.485 29.700 -0.029 0.000 0.740 363 E HN 0.505 nan 8.360 nan 0.000 0.454 364 N N 0.401 119.068 118.700 -0.056 0.000 2.166 364 N HA -0.181 4.559 4.740 -0.000 0.000 0.186 364 N C 1.853 177.311 175.510 -0.086 0.000 1.019 364 N CA 0.970 53.975 53.050 -0.074 0.000 0.856 364 N CB -0.374 38.074 38.487 -0.065 0.000 0.993 364 N HN 0.229 nan 8.380 nan 0.000 0.426 365 R N 0.566 121.023 120.500 -0.071 0.000 2.090 365 R HA 0.016 4.356 4.340 -0.000 0.000 0.228 365 R C 1.631 177.877 176.300 -0.090 0.000 1.110 365 R CA 1.215 57.269 56.100 -0.077 0.000 0.973 365 R CB -0.133 30.134 30.300 -0.056 0.000 0.869 365 R HN 0.038 nan 8.270 nan 0.000 0.440 366 T N 2.013 116.521 114.554 -0.077 0.000 2.788 366 T HA -0.152 4.198 4.350 -0.000 0.000 0.268 366 T C 1.586 176.227 174.700 -0.098 0.000 1.044 366 T CA 1.707 63.761 62.100 -0.078 0.000 1.139 366 T CB -0.131 68.704 68.868 -0.056 0.000 0.867 366 T HN 0.466 nan 8.240 nan 0.000 0.454 367 M N 1.461 120.998 119.600 -0.105 0.000 2.659 367 M HA 0.127 4.607 4.480 -0.000 0.000 0.243 367 M C 1.418 177.623 176.300 -0.158 0.000 1.111 367 M CA 0.895 56.124 55.300 -0.119 0.000 1.070 367 M CB -0.566 31.959 32.600 -0.124 0.000 1.525 367 M HN 0.096 nan 8.290 nan 0.000 0.517 368 T N -2.209 112.233 114.554 -0.186 0.000 3.085 368 T HA 0.425 4.775 4.350 -0.000 0.000 0.264 368 T C 0.470 174.920 174.700 -0.416 0.000 1.019 368 T CA -0.474 61.468 62.100 -0.263 0.000 0.910 368 T CB -0.197 68.545 68.868 -0.211 0.000 1.059 368 T HN 0.383 nan 8.240 nan 0.000 0.542 369 I N 2.432 122.823 120.570 -0.297 0.000 2.588 369 I HA 0.168 4.338 4.170 -0.000 0.000 0.283 369 I C 1.474 177.384 176.117 -0.344 0.000 1.119 369 I CA -0.479 60.653 61.300 -0.279 0.000 1.419 369 I CB 0.750 38.660 38.000 -0.149 0.000 1.394 369 I HN 0.252 nan 8.210 nan 0.000 0.562 370 H N 3.075 122.125 119.070 -0.033 0.000 2.604 370 H HA 0.069 4.625 4.556 -0.000 0.000 0.273 370 H C 0.551 175.811 175.328 -0.113 0.000 0.971 370 H CA 0.025 56.055 56.048 -0.030 0.000 1.249 370 H CB 0.008 29.778 29.762 0.013 0.000 1.449 370 H HN 0.514 nan 8.280 nan 0.000 0.512 371 N N 0.816 119.489 118.700 -0.046 0.000 2.411 371 N HA 0.034 4.774 4.740 -0.000 0.000 0.261 371 N C 1.272 176.712 175.510 -0.118 0.000 1.248 371 N CA 1.478 54.458 53.050 -0.117 0.000 0.885 371 N CB 0.294 38.716 38.487 -0.107 0.000 1.062 371 N HN 0.552 nan 8.380 nan 0.000 0.471 372 G N 2.668 111.379 108.800 -0.148 0.000 2.234 372 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.235 372 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.235 372 G C 0.148 174.895 174.900 -0.255 0.000 0.997 372 G CA 0.172 45.172 45.100 -0.167 0.000 0.623 372 G HN 0.532 nan 8.290 nan 0.000 0.514 373 M N 0.511 120.010 119.600 -0.168 0.000 2.226 373 M HA 0.621 5.101 4.480 -0.000 0.000 0.324 373 M C 0.646 176.968 176.300 0.037 0.000 1.112 373 M CA -0.564 54.654 55.300 -0.137 0.000 1.176 373 M CB -0.305 32.347 32.600 0.085 0.000 1.430 373 M HN 0.016 nan 8.290 nan 0.000 0.462 374 F N 0.079 120.217 119.950 0.313 0.000 2.380 374 F HA 0.448 4.975 4.527 -0.000 0.000 0.319 374 F C 0.085 176.147 175.800 0.437 0.000 1.113 374 F CA -0.969 57.274 58.000 0.404 0.000 1.056 374 F CB 0.265 39.436 39.000 0.285 0.000 1.289 374 F HN 0.313 nan 8.300 nan 0.000 0.515 375 F N 0.399 120.647 119.950 0.497 0.000 2.385 375 F HA 0.527 5.054 4.527 -0.000 0.000 0.336 375 F C -0.003 175.987 175.800 0.318 0.000 1.100 375 F CA 0.097 58.129 58.000 0.053 0.000 1.116 375 F CB 0.803 39.739 39.000 -0.107 0.000 1.166 375 F HN 0.253 nan 8.300 nan 0.000 0.511 376 S N 1.938 117.530 115.700 -0.181 0.000 2.549 376 S HA 0.676 5.146 4.470 -0.000 0.000 0.280 376 S C -0.777 173.846 174.600 0.039 0.000 1.109 376 S CA -0.732 57.565 58.200 0.162 0.000 0.905 376 S CB 1.932 65.256 63.200 0.206 0.000 1.081 376 S HN 0.774 nan 8.310 nan 0.000 0.477 377 T N -0.622 114.087 114.554 0.258 0.000 2.901 377 T HA 0.457 4.806 4.350 -0.000 0.000 0.293 377 T C 0.705 175.507 174.700 0.170 0.000 1.084 377 T CA -0.836 61.382 62.100 0.196 0.000 1.008 377 T CB 0.510 69.557 68.868 0.298 0.000 1.170 377 T HN 0.653 nan 8.240 nan 0.000 0.509 378 Y N 0.688 121.078 120.300 0.150 0.000 2.465 378 Y HA 0.007 4.557 4.550 -0.000 0.000 0.289 378 Y C 1.305 177.258 175.900 0.087 0.000 1.150 378 Y CA 1.412 59.571 58.100 0.098 0.000 1.293 378 Y CB -0.641 37.875 38.460 0.092 0.000 0.977 378 Y HN 0.677 nan 8.280 nan 0.000 0.556 379 D N -0.150 120.131 120.400 -0.197 0.000 2.402 379 D HA 0.145 4.785 4.640 -0.000 0.000 0.216 379 D C -0.160 176.102 176.300 -0.063 0.000 1.128 379 D CA -0.208 53.718 54.000 -0.124 0.000 0.833 379 D CB 0.023 40.661 40.800 -0.269 0.000 0.971 379 D HN 0.285 nan 8.370 nan 0.000 0.503 380 R N 1.037 121.529 120.500 -0.013 0.000 2.912 380 R HA 0.176 4.516 4.340 -0.000 0.000 0.278 380 R C -1.992 174.309 176.300 0.002 0.000 1.533 380 R CA -0.407 55.639 56.100 -0.089 0.000 1.061 380 R CB 0.357 30.503 30.300 -0.257 0.000 1.313 380 R HN -0.167 nan 8.270 nan 0.000 0.443 381 D N 1.843 122.239 120.400 -0.007 0.000 2.352 381 D HA 0.196 4.835 4.640 -0.000 0.000 0.245 381 D C -0.438 175.899 176.300 0.062 0.000 1.224 381 D CA 0.141 54.169 54.000 0.046 0.000 0.879 381 D CB 0.768 41.584 40.800 0.026 0.000 1.057 381 D HN 0.451 nan 8.370 nan 0.000 0.491 382 N N 3.160 121.948 118.700 0.147 0.000 2.299 382 N HA 0.065 4.805 4.740 -0.000 0.000 0.246 382 N C -0.639 175.057 175.510 0.311 0.000 1.254 382 N CA -0.349 52.832 53.050 0.219 0.000 0.879 382 N CB 0.457 39.100 38.487 0.260 0.000 1.214 382 N HN 0.553 nan 8.380 nan 0.000 0.510 383 D N -0.962 119.589 120.400 0.252 0.000 2.414 383 D HA 0.185 4.825 4.640 -0.000 0.000 0.259 383 D C 1.327 177.772 176.300 0.242 0.000 1.269 383 D CA -0.394 53.767 54.000 0.268 0.000 1.028 383 D CB 0.321 41.283 40.800 0.269 0.000 1.093 383 D HN -0.039 nan 8.370 nan 0.000 0.545 384 G N -1.591 107.337 108.800 0.213 0.000 3.518 384 G HA2 0.078 4.038 3.960 -0.000 0.000 0.273 384 G HA3 0.078 4.038 3.960 -0.000 0.000 0.273 384 G C -1.001 174.035 174.900 0.226 0.000 1.199 384 G CA -0.633 44.567 45.100 0.167 0.000 0.899 384 G HN 0.369 nan 8.290 nan 0.000 0.533 385 W N 1.737 123.061 121.300 0.040 0.000 2.299 385 W HA 0.566 5.226 4.660 -0.000 0.000 0.319 385 W C -0.676 175.853 176.519 0.017 0.000 1.008 385 W CA -2.162 55.194 57.345 0.018 0.000 1.384 385 W CB 0.359 29.821 29.460 0.005 0.000 1.220 385 W HN -0.189 nan 8.180 nan 0.000 0.402 386 L N 6.939 128.302 121.223 0.233 0.000 2.325 386 L HA 0.312 4.652 4.340 -0.000 0.000 0.284 386 L C 0.694 177.507 176.870 -0.094 0.000 1.089 386 L CA 0.377 55.248 54.840 0.052 0.000 0.836 386 L CB 0.391 42.492 42.059 0.070 0.000 1.184 386 L HN 0.341 nan 8.230 nan 0.000 0.444 387 T N 0.446 114.871 114.554 -0.214 0.000 2.731 387 T HA 0.363 4.713 4.350 -0.000 0.000 0.300 387 T C 0.439 175.010 174.700 -0.216 0.000 1.283 387 T CA -0.228 61.689 62.100 -0.305 0.000 1.005 387 T CB 2.031 70.499 68.868 -0.667 0.000 1.420 387 T HN 0.433 nan 8.240 nan 0.000 0.503 388 S N 0.103 115.683 115.700 -0.200 0.000 2.641 388 S HA 0.216 4.686 4.470 -0.000 0.000 0.239 388 S C 0.163 174.675 174.600 -0.148 0.000 1.081 388 S CA -0.157 57.960 58.200 -0.139 0.000 0.904 388 S CB 0.092 63.235 63.200 -0.096 0.000 0.803 388 S HN 0.792 nan 8.310 nan 0.000 0.510 389 D N 3.768 124.062 120.400 -0.176 0.000 2.389 389 D HA 0.045 4.685 4.640 -0.000 0.000 0.263 389 D C -1.522 174.671 176.300 -0.179 0.000 1.255 389 D CA -1.444 52.463 54.000 -0.155 0.000 0.914 389 D CB 1.196 41.902 40.800 -0.156 0.000 1.116 389 D HN 0.114 nan 8.370 nan 0.000 0.502 390 P HA -0.150 nan 4.420 nan 0.000 0.223 390 P C 0.921 178.156 177.300 -0.107 0.000 1.144 390 P CA 0.823 63.861 63.100 -0.103 0.000 0.783 390 P CB 0.324 31.989 31.700 -0.058 0.000 0.771 391 R N 0.120 120.551 120.500 -0.116 0.000 2.153 391 R HA 0.075 4.415 4.340 -0.000 0.000 0.218 391 R C 1.141 177.342 176.300 -0.164 0.000 1.072 391 R CA 0.522 56.553 56.100 -0.115 0.000 0.990 391 R CB -0.161 30.092 30.300 -0.078 0.000 0.889 391 R HN 0.212 nan 8.270 nan 0.000 0.452 392 K N 2.507 122.746 120.400 -0.269 0.000 2.111 392 K HA 0.098 4.418 4.320 -0.000 0.000 0.249 392 K C -0.531 175.729 176.600 -0.567 0.000 1.157 392 K CA 0.296 56.283 56.287 -0.499 0.000 1.048 392 K CB 0.423 32.407 32.500 -0.861 0.000 1.498 392 K HN 0.164 nan 8.250 nan 0.000 0.344 393 Q N 0.595 120.347 119.800 -0.079 0.000 2.289 393 Q HA 0.160 4.500 4.340 -0.000 0.000 0.270 393 Q C 0.366 176.471 176.000 0.174 0.000 1.038 393 Q CA -0.713 55.144 55.803 0.090 0.000 0.812 393 Q CB 1.695 30.433 28.738 -0.000 0.000 1.300 393 Q HN 0.442 nan 8.270 nan 0.000 0.427 394 c N 0.469 119.166 118.600 0.161 0.000 2.398 394 c HA -0.182 4.388 4.570 -0.000 0.000 0.276 394 c C 2.713 176.452 174.090 -0.586 0.000 1.222 394 c CA 1.724 57.903 56.329 -0.250 0.000 1.746 394 c CB -0.478 41.782 42.510 -0.417 0.000 2.039 394 c HN 0.968 nan 8.230 nan 0.000 0.470 395 S N -0.110 115.319 115.700 -0.452 0.000 2.355 395 S HA -0.153 4.317 4.470 -0.000 0.000 0.222 395 S C 1.943 176.549 174.600 0.010 0.000 1.031 395 S CA 1.406 59.489 58.200 -0.196 0.000 0.993 395 S CB -0.193 63.054 63.200 0.079 0.000 0.859 395 S HN 0.638 nan 8.310 nan 0.000 0.453 396 K N 0.517 120.929 120.400 0.020 0.000 2.057 396 K HA -0.086 4.234 4.320 -0.000 0.000 0.207 396 K C 2.217 178.778 176.600 -0.066 0.000 1.049 396 K CA 1.666 57.952 56.287 -0.001 0.000 0.931 396 K CB -0.132 32.330 32.500 -0.062 0.000 0.714 396 K HN 0.532 nan 8.250 nan 0.000 0.440 397 E N 0.543 120.689 120.200 -0.090 0.000 2.051 397 E HA -0.116 4.234 4.350 -0.000 0.000 0.189 397 E C 1.124 177.828 176.600 0.174 0.000 0.979 397 E CA 0.824 57.225 56.400 0.002 0.000 0.803 397 E CB 0.045 29.772 29.700 0.045 0.000 0.761 397 E HN 0.227 nan 8.360 nan 0.000 0.451 398 D N -0.226 120.222 120.400 0.080 0.000 2.340 398 D HA 0.054 4.694 4.640 -0.000 0.000 0.220 398 D C 0.873 177.288 176.300 0.193 0.000 1.039 398 D CA 0.616 54.714 54.000 0.163 0.000 0.866 398 D CB 0.380 41.305 40.800 0.208 0.000 0.913 398 D HN 0.295 nan 8.370 nan 0.000 0.523 399 G N 0.271 109.177 108.800 0.177 0.000 2.258 399 G HA2 -0.154 3.806 3.960 -0.000 0.000 0.274 399 G HA3 -0.154 3.806 3.960 -0.000 0.000 0.274 399 G C 0.634 175.673 174.900 0.231 0.000 1.021 399 G CA 0.457 45.670 45.100 0.189 0.000 0.798 399 G HN 0.662 nan 8.290 nan 0.000 0.507 400 G N -1.984 106.995 108.800 0.298 0.000 2.682 400 G HA2 0.791 4.751 3.960 -0.000 0.000 0.290 400 G HA3 0.791 4.751 3.960 -0.000 0.000 0.290 400 G C -0.042 174.974 174.900 0.194 0.000 1.425 400 G CA 0.039 45.309 45.100 0.283 0.000 0.807 400 G HN 1.250 nan 8.290 nan 0.000 0.482 401 G N -0.860 107.833 108.800 -0.179 0.000 2.338 401 G HA2 0.555 4.515 3.960 -0.000 0.000 0.298 401 G HA3 0.555 4.515 3.960 -0.000 0.000 0.298 401 G C -0.878 173.404 174.900 -1.030 0.000 1.140 401 G CA -0.427 44.114 45.100 -0.931 0.000 0.860 401 G HN 0.628 nan 8.290 nan 0.000 0.470 402 W N 2.841 123.068 121.300 -1.789 0.000 3.057 402 W HA 0.245 4.905 4.660 -0.000 0.000 0.328 402 W C -1.262 174.412 176.519 -1.409 0.000 1.232 402 W CA -1.261 55.054 57.345 -1.716 0.000 1.187 402 W CB 1.099 29.596 29.460 -1.605 0.000 1.417 402 W HN 0.449 nan 8.180 nan 0.000 0.569 403 W N 4.435 124.827 121.300 -1.512 0.000 1.438 403 W HA 0.138 4.797 4.660 -0.000 0.000 0.455 403 W C -0.662 175.666 176.519 -0.319 0.000 0.656 403 W CA -0.187 56.722 57.345 -0.727 0.000 2.049 403 W CB -1.087 27.987 29.460 -0.644 0.000 1.683 403 W HN 0.073 nan 8.180 nan 0.000 0.228 404 Y N 1.605 121.955 120.300 0.084 0.000 2.397 404 Y HA -0.063 4.487 4.550 -0.000 0.000 0.335 404 Y C 1.436 177.463 175.900 0.213 0.000 1.213 404 Y CA 0.851 59.124 58.100 0.288 0.000 1.391 404 Y CB 0.497 39.081 38.460 0.207 0.000 1.293 404 Y HN 0.195 nan 8.280 nan 0.000 0.557 405 N N 1.691 120.600 118.700 0.348 0.000 2.514 405 N HA 0.147 4.887 4.740 -0.000 0.000 0.232 405 N C -0.309 175.255 175.510 0.090 0.000 1.107 405 N CA 0.345 53.477 53.050 0.136 0.000 1.174 405 N CB 0.442 38.919 38.487 -0.016 0.000 1.545 405 N HN 0.685 nan 8.380 nan 0.000 0.591 406 R N 0.327 120.806 120.500 -0.035 0.000 2.714 406 R HA 0.315 4.655 4.340 -0.000 0.000 0.214 406 R C -0.737 175.369 176.300 -0.324 0.000 1.474 406 R CA -0.238 55.728 56.100 -0.223 0.000 1.435 406 R CB -0.578 29.590 30.300 -0.220 0.000 1.517 406 R HN 0.359 nan 8.270 nan 0.000 0.748 407 c N 0.115 118.553 118.600 -0.269 0.000 2.426 407 c HA 0.378 4.948 4.570 -0.000 0.000 0.436 407 c C 0.327 174.575 174.090 0.263 0.000 1.380 407 c CA 0.208 56.503 56.329 -0.057 0.000 2.446 407 c CB 0.321 42.746 42.510 -0.142 0.000 2.794 407 c HN 0.790 nan 8.230 nan 0.000 0.559 408 H N -2.129 117.025 119.070 0.140 0.000 3.014 408 H HA 0.539 5.095 4.556 -0.000 0.000 0.337 408 H C -0.292 175.075 175.328 0.064 0.000 1.320 408 H CA 0.187 56.401 56.048 0.277 0.000 1.128 408 H CB 1.352 31.401 29.762 0.479 0.000 1.862 408 H HN -0.021 nan 8.280 nan 0.000 0.536 409 A N 1.181 124.225 122.820 0.374 0.000 2.127 409 A HA 0.644 4.964 4.320 -0.000 0.000 0.204 409 A C 0.567 178.201 177.584 0.082 0.000 1.243 409 A CA 0.608 52.708 52.037 0.106 0.000 0.887 409 A CB 0.259 19.200 19.000 -0.099 0.000 0.933 409 A HN 0.966 nan 8.150 nan 0.000 0.479 410 A N 0.070 122.981 122.820 0.151 0.000 2.398 410 A HA 0.635 4.955 4.320 -0.000 0.000 0.301 410 A C -0.969 176.226 177.584 -0.648 0.000 1.041 410 A CA -0.480 51.351 52.037 -0.344 0.000 0.711 410 A CB 0.689 19.220 19.000 -0.781 0.000 1.240 410 A HN 0.106 nan 8.150 nan 0.000 0.420 411 N N 2.727 120.952 118.700 -0.792 0.000 2.757 411 N HA 0.377 5.117 4.740 -0.000 0.000 0.296 411 N C -2.367 172.691 175.510 -0.753 0.000 1.874 411 N CA -1.881 50.541 53.050 -1.048 0.000 0.885 411 N CB 1.122 38.971 38.487 -1.063 0.000 1.242 411 N HN 0.216 nan 8.380 nan 0.000 0.488 412 P HA -0.047 nan 4.420 nan 0.000 0.219 412 P C 0.138 177.164 177.300 -0.458 0.000 1.146 412 P CA 1.055 63.856 63.100 -0.498 0.000 0.808 412 P CB 0.263 31.700 31.700 -0.438 0.000 0.779 413 N N -0.886 117.486 118.700 -0.547 0.000 2.295 413 N HA 0.104 4.843 4.740 -0.000 0.000 0.221 413 N C 1.060 176.459 175.510 -0.185 0.000 1.129 413 N CA 0.178 53.028 53.050 -0.334 0.000 0.836 413 N CB -0.215 38.253 38.487 -0.031 0.000 1.040 413 N HN 0.083 nan 8.380 nan 0.000 0.494 414 G N 0.174 108.842 108.800 -0.220 0.000 2.570 414 G HA2 0.128 4.088 3.960 -0.000 0.000 0.276 414 G HA3 0.128 4.088 3.960 -0.000 0.000 0.276 414 G C 0.298 175.177 174.900 -0.035 0.000 1.346 414 G CA -0.511 44.538 45.100 -0.086 0.000 1.034 414 G HN 0.105 nan 8.290 nan 0.000 0.512 415 R N -0.973 119.510 120.500 -0.029 0.000 2.490 415 R HA 0.064 4.404 4.340 -0.000 0.000 0.280 415 R C -1.120 175.104 176.300 -0.127 0.000 1.077 415 R CA -0.382 55.661 56.100 -0.095 0.000 1.065 415 R CB 0.851 31.002 30.300 -0.249 0.000 1.003 415 R HN 0.504 nan 8.270 nan 0.000 0.470 416 Y N 3.114 123.310 120.300 -0.173 0.000 2.627 416 Y HA 0.091 4.641 4.550 -0.000 0.000 0.347 416 Y C -0.612 175.220 175.900 -0.114 0.000 1.099 416 Y CA -0.246 57.810 58.100 -0.072 0.000 1.408 416 Y CB -0.191 38.297 38.460 0.047 0.000 1.247 416 Y HN 0.390 nan 8.280 nan 0.000 0.506 417 Y N 4.192 124.322 120.300 -0.283 0.000 2.377 417 Y HA -0.027 4.523 4.550 -0.000 0.000 0.330 417 Y C 0.324 175.999 175.900 -0.374 0.000 1.108 417 Y CA -0.271 57.662 58.100 -0.278 0.000 1.308 417 Y CB 0.426 38.623 38.460 -0.437 0.000 1.216 417 Y HN 0.568 nan 8.280 nan 0.000 0.518 418 W N 4.183 125.359 121.300 -0.208 0.000 2.287 418 W HA 0.365 5.025 4.660 -0.000 0.000 0.313 418 W C 0.678 176.680 176.519 -0.862 0.000 1.267 418 W CA 0.750 57.821 57.345 -0.457 0.000 1.201 418 W CB 1.040 30.401 29.460 -0.165 0.000 1.196 418 W HN 0.838 nan 8.180 nan 0.000 0.536 419 G N 2.731 110.144 108.800 -2.312 0.000 2.284 419 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.230 419 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.230 419 G C 0.887 174.774 174.900 -1.689 0.000 1.021 419 G CA 0.694 44.837 45.100 -1.595 0.000 0.619 419 G HN 1.761 nan 8.290 nan 0.000 0.510 420 G N -0.716 107.151 108.800 -1.554 0.000 3.211 420 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.206 420 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.206 420 G C 0.280 174.705 174.900 -0.791 0.000 1.418 420 G CA 0.756 45.145 45.100 -1.185 0.000 0.958 420 G HN 1.262 nan 8.290 nan 0.000 0.567 421 Q N 1.273 120.777 119.800 -0.493 0.000 2.314 421 Q HA 0.560 4.900 4.340 -0.000 0.000 0.258 421 Q C -0.303 175.651 176.000 -0.076 0.000 0.954 421 Q CA 0.292 55.985 55.803 -0.185 0.000 0.890 421 Q CB 1.217 29.898 28.738 -0.096 0.000 1.210 421 Q HN 0.924 nan 8.270 nan 0.000 0.410 422 Y N -2.103 118.050 120.300 -0.246 0.000 2.625 422 Y HA 0.697 5.246 4.550 -0.000 0.000 0.338 422 Y C -0.721 175.097 175.900 -0.138 0.000 1.123 422 Y CA -1.326 56.582 58.100 -0.321 0.000 1.046 422 Y CB 0.917 38.845 38.460 -0.887 0.000 1.299 422 Y HN 0.500 nan 8.280 nan 0.000 0.464 423 T N -1.731 112.671 114.554 -0.253 0.000 2.916 423 T HA 0.256 4.605 4.350 -0.000 0.000 0.292 423 T C 0.586 175.024 174.700 -0.435 0.000 1.064 423 T CA -0.485 61.306 62.100 -0.513 0.000 1.011 423 T CB 1.189 69.726 68.868 -0.552 0.000 1.152 423 T HN 1.194 nan 8.240 nan 0.000 0.510 424 W N 1.966 122.838 121.300 -0.714 0.000 2.331 424 W HA -0.125 4.535 4.660 -0.000 0.000 0.291 424 W C 0.418 176.914 176.519 -0.038 0.000 1.214 424 W CA 1.686 58.866 57.345 -0.275 0.000 1.228 424 W CB -1.033 28.194 29.460 -0.388 0.000 1.135 424 W HN 0.774 nan 8.180 nan 0.000 0.537 425 D N 0.135 119.712 120.400 -1.371 0.000 2.324 425 D HA -0.033 4.607 4.640 -0.000 0.000 0.235 425 D C 1.693 177.728 176.300 -0.441 0.000 1.095 425 D CA 0.337 53.656 54.000 -1.134 0.000 0.871 425 D CB -0.467 39.377 40.800 -1.595 0.000 0.906 425 D HN 0.291 nan 8.370 nan 0.000 0.522 426 M N -0.070 119.401 119.600 -0.214 0.000 2.449 426 M HA 0.227 4.707 4.480 -0.000 0.000 0.262 426 M C 0.795 177.211 176.300 0.192 0.000 1.152 426 M CA -0.071 55.233 55.300 0.006 0.000 1.104 426 M CB 0.963 33.600 32.600 0.063 0.000 1.416 426 M HN -0.028 nan 8.290 nan 0.000 0.519 427 A N 0.975 123.955 122.820 0.266 0.000 2.388 427 A HA 0.122 4.442 4.320 -0.000 0.000 0.257 427 A C 1.038 178.739 177.584 0.195 0.000 1.095 427 A CA -0.128 52.131 52.037 0.371 0.000 0.791 427 A CB 0.466 19.778 19.000 0.519 0.000 1.029 427 A HN 0.405 nan 8.150 nan 0.000 0.489 428 K N 0.575 121.037 120.400 0.102 0.000 2.044 428 K HA -0.202 4.118 4.320 -0.000 0.000 0.210 428 K C 0.718 177.171 176.600 -0.244 0.000 1.049 428 K CA 2.186 58.398 56.287 -0.125 0.000 0.927 428 K CB -0.162 32.194 32.500 -0.241 0.000 0.713 428 K HN 0.850 nan 8.250 nan 0.000 0.443 429 H N -1.871 117.309 119.070 0.182 0.000 2.592 429 H HA 0.211 4.767 4.556 -0.000 0.000 0.279 429 H C 0.729 176.201 175.328 0.241 0.000 1.089 429 H CA 0.571 56.727 56.048 0.180 0.000 1.150 429 H CB 1.177 31.030 29.762 0.152 0.000 1.575 429 H HN 0.559 nan 8.280 nan 0.000 0.547 430 G N 2.083 111.109 108.800 0.378 0.000 2.143 430 G HA2 -0.303 3.656 3.960 -0.000 0.000 0.248 430 G HA3 -0.303 3.656 3.960 -0.000 0.000 0.248 430 G C 0.648 175.868 174.900 0.533 0.000 0.991 430 G CA 0.776 46.166 45.100 0.483 0.000 0.689 430 G HN 0.586 nan 8.290 nan 0.000 0.522 431 T N -2.062 112.785 114.554 0.489 0.000 2.940 431 T HA 0.571 4.921 4.350 -0.000 0.000 0.288 431 T C -0.126 174.784 174.700 0.348 0.000 1.045 431 T CA 0.036 62.384 62.100 0.413 0.000 1.018 431 T CB 1.925 70.942 68.868 0.248 0.000 1.151 431 T HN 0.357 nan 8.240 nan 0.000 0.529 432 D N 1.156 121.520 120.400 -0.060 0.000 2.455 432 D HA 0.108 4.748 4.640 -0.000 0.000 0.234 432 D C -0.018 176.392 176.300 0.183 0.000 1.224 432 D CA -0.478 53.336 54.000 -0.310 0.000 0.999 432 D CB 0.124 40.427 40.800 -0.828 0.000 1.072 432 D HN 0.714 nan 8.370 nan 0.000 0.514 433 D N 0.583 121.170 120.400 0.312 0.000 2.388 433 D HA 0.145 4.785 4.640 -0.000 0.000 0.221 433 D C 0.958 177.348 176.300 0.149 0.000 1.133 433 D CA -0.636 53.514 54.000 0.250 0.000 0.831 433 D CB 0.011 40.974 40.800 0.272 0.000 0.962 433 D HN 0.312 nan 8.370 nan 0.000 0.502 434 G N -0.304 108.540 108.800 0.072 0.000 2.563 434 G HA2 0.365 4.325 3.960 -0.000 0.000 0.283 434 G HA3 0.365 4.325 3.960 -0.000 0.000 0.283 434 G C -0.169 174.699 174.900 -0.053 0.000 1.309 434 G CA -0.740 44.321 45.100 -0.065 0.000 1.022 434 G HN 0.083 nan 8.290 nan 0.000 0.501 435 V N 1.097 120.977 119.914 -0.056 0.000 2.229 435 V HA 0.160 4.280 4.120 -0.000 0.000 0.245 435 V C 0.239 176.350 176.094 0.029 0.000 1.243 435 V CA -0.197 62.067 62.300 -0.060 0.000 1.176 435 V CB -0.269 31.532 31.823 -0.038 0.000 1.323 435 V HN 0.328 nan 8.190 nan 0.000 0.499 436 V N 3.164 123.076 119.914 -0.004 0.000 2.713 436 V HA 0.490 4.610 4.120 -0.000 0.000 0.307 436 V C -0.254 175.946 176.094 0.178 0.000 1.052 436 V CA -0.669 61.691 62.300 0.101 0.000 0.967 436 V CB 2.352 34.217 31.823 0.070 0.000 1.019 436 V HN 0.884 nan 8.190 nan 0.000 0.459 437 W N 5.056 126.416 121.300 0.100 0.000 2.183 437 W HA 0.311 4.971 4.660 -0.000 0.000 0.289 437 W C 0.332 176.952 176.519 0.169 0.000 1.029 437 W CA -0.705 56.722 57.345 0.138 0.000 1.264 437 W CB 1.451 31.019 29.460 0.180 0.000 1.232 437 W HN 0.634 nan 8.180 nan 0.000 0.311 438 M N 1.617 121.255 119.600 0.063 0.000 2.089 438 M HA -0.310 4.170 4.480 -0.000 0.000 0.257 438 M C 1.546 177.931 176.300 0.142 0.000 1.071 438 M CA 2.135 57.476 55.300 0.069 0.000 1.096 438 M CB -0.435 32.156 32.600 -0.015 0.000 1.330 438 M HN 0.281 nan 8.290 nan 0.000 0.403 439 N N -1.372 117.412 118.700 0.140 0.000 2.651 439 N HA -0.202 4.538 4.740 -0.000 0.000 0.193 439 N C 1.119 176.884 175.510 0.425 0.000 1.149 439 N CA 0.909 54.105 53.050 0.244 0.000 0.933 439 N CB -0.009 38.612 38.487 0.224 0.000 0.974 439 N HN 0.527 nan 8.380 nan 0.000 0.448 440 W N 0.408 121.859 121.300 0.252 0.000 3.520 440 W HA 0.254 4.914 4.660 -0.000 0.000 0.223 440 W C 0.818 177.376 176.519 0.064 0.000 1.110 440 W CA 0.363 57.801 57.345 0.156 0.000 1.552 440 W CB 0.565 30.120 29.460 0.157 0.000 0.775 440 W HN -0.320 nan 8.180 nan 0.000 0.794 441 K N 0.436 120.849 120.400 0.022 0.000 2.520 441 K HA 0.392 4.712 4.320 -0.000 0.000 0.206 441 K C 0.563 177.158 176.600 -0.008 0.000 1.122 441 K CA 0.663 56.826 56.287 -0.207 0.000 1.045 441 K CB 0.993 33.249 32.500 -0.406 0.000 0.932 441 K HN 0.135 nan 8.250 nan 0.000 0.571 442 G N 1.231 110.063 108.800 0.054 0.000 2.782 442 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.228 442 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.228 442 G C 0.604 175.494 174.900 -0.018 0.000 1.372 442 G CA -0.015 45.104 45.100 0.032 0.000 0.862 442 G HN 0.023 nan 8.290 nan 0.000 0.547 443 S N -0.754 114.839 115.700 -0.179 0.000 2.428 443 S HA -0.007 4.463 4.470 -0.000 0.000 0.230 443 S C 1.136 175.242 174.600 -0.823 0.000 1.014 443 S CA 2.094 59.986 58.200 -0.514 0.000 0.957 443 S CB -0.139 62.566 63.200 -0.824 0.000 0.784 443 S HN 0.506 nan 8.310 nan 0.000 0.499 444 W N 0.669 121.889 121.300 -0.134 0.000 3.086 444 W HA 0.468 5.127 4.660 -0.000 0.000 0.436 444 W C -0.205 176.166 176.519 -0.248 0.000 0.939 444 W CA -0.779 56.253 57.345 -0.522 0.000 2.108 444 W CB -0.188 28.951 29.460 -0.534 0.000 1.093 444 W HN 0.111 nan 8.180 nan 0.000 0.783 445 Y N 0.901 121.258 120.300 0.095 0.000 2.361 445 Y HA 0.520 5.070 4.550 -0.000 0.000 0.337 445 Y C -0.285 175.766 175.900 0.252 0.000 0.965 445 Y CA -1.362 56.833 58.100 0.158 0.000 1.091 445 Y CB 1.808 40.279 38.460 0.019 0.000 1.182 445 Y HN -0.245 nan 8.280 nan 0.000 0.450 446 S N 7.237 122.858 115.700 -0.133 0.000 2.520 446 S HA 0.434 4.904 4.470 -0.000 0.000 0.324 446 S C -0.463 174.166 174.600 0.048 0.000 1.069 446 S CA -0.735 57.448 58.200 -0.029 0.000 1.121 446 S CB -0.082 63.023 63.200 -0.158 0.000 0.971 446 S HN 0.711 nan 8.310 nan 0.000 0.463 447 M N 3.720 123.435 119.600 0.191 0.000 2.235 447 M HA 0.107 4.587 4.480 -0.000 0.000 0.316 447 M C 1.492 177.762 176.300 -0.050 0.000 1.035 447 M CA 0.401 55.816 55.300 0.191 0.000 1.084 447 M CB 0.137 32.840 32.600 0.173 0.000 1.529 447 M HN 0.797 nan 8.290 nan 0.000 0.440 448 R N 1.166 121.441 120.500 -0.375 0.000 2.140 448 R HA 0.120 4.460 4.340 -0.000 0.000 0.213 448 R C -0.258 175.868 176.300 -0.290 0.000 1.059 448 R CA 1.023 56.591 56.100 -0.887 0.000 1.000 448 R CB 0.500 29.819 30.300 -1.636 0.000 0.910 448 R HN 0.571 nan 8.270 nan 0.000 0.455 449 K N 0.342 120.642 120.400 -0.167 0.000 2.464 449 K HA 0.351 4.670 4.320 -0.000 0.000 0.253 449 K C -1.607 174.967 176.600 -0.043 0.000 0.933 449 K CA -0.894 55.346 56.287 -0.079 0.000 0.801 449 K CB 2.276 34.707 32.500 -0.115 0.000 1.271 449 K HN -0.096 nan 8.250 nan 0.000 0.430 450 M N 1.311 120.888 119.600 -0.039 0.000 2.414 450 M HA 0.376 4.856 4.480 -0.000 0.000 0.287 450 M C -2.007 174.256 176.300 -0.062 0.000 1.181 450 M CA -0.086 55.183 55.300 -0.052 0.000 0.933 450 M CB 2.276 34.859 32.600 -0.028 0.000 1.732 450 M HN 0.625 nan 8.290 nan 0.000 0.486 451 S N 3.958 119.613 115.700 -0.075 0.000 2.552 451 S HA 0.854 5.323 4.470 -0.000 0.000 0.272 451 S C -1.384 173.181 174.600 -0.059 0.000 1.150 451 S CA -1.050 57.111 58.200 -0.066 0.000 0.849 451 S CB 1.356 64.503 63.200 -0.088 0.000 1.113 451 S HN 0.823 nan 8.310 nan 0.000 0.458 452 M N 1.873 121.458 119.600 -0.024 0.000 2.197 452 M HA 0.535 5.014 4.480 -0.000 0.000 0.301 452 M C -1.049 175.244 176.300 -0.011 0.000 0.987 452 M CA -0.408 54.886 55.300 -0.011 0.000 0.921 452 M CB 2.363 35.019 32.600 0.094 0.000 1.569 452 M HN 0.666 nan 8.290 nan 0.000 0.431 453 K N 3.812 124.201 120.400 -0.018 0.000 2.375 453 K HA 0.830 5.150 4.320 -0.000 0.000 0.249 453 K C -1.008 175.790 176.600 0.330 0.000 0.942 453 K CA -0.771 55.598 56.287 0.137 0.000 0.806 453 K CB 2.944 35.493 32.500 0.082 0.000 1.227 453 K HN 0.734 nan 8.250 nan 0.000 0.430 454 I N -1.946 118.899 120.570 0.458 0.000 3.002 454 I HA 0.709 4.879 4.170 -0.000 0.000 0.310 454 I C -1.099 175.191 176.117 0.289 0.000 1.087 454 I CA -1.024 60.542 61.300 0.443 0.000 1.017 454 I CB 2.418 40.613 38.000 0.325 0.000 1.226 454 I HN 0.612 nan 8.210 nan 0.000 0.443 455 R N 3.246 123.781 120.500 0.059 0.000 2.644 455 R HA 0.455 4.794 4.340 -0.000 0.000 0.257 455 R C -3.092 173.145 176.300 -0.104 0.000 1.082 455 R CA -1.273 54.696 56.100 -0.219 0.000 0.927 455 R CB 2.527 32.308 30.300 -0.865 0.000 1.258 455 R HN 0.417 nan 8.270 nan 0.000 0.459 456 P HA -0.024 nan 4.420 nan 0.000 0.264 456 P C -0.207 177.031 177.300 -0.104 0.000 1.183 456 P CA 0.055 63.067 63.100 -0.146 0.000 0.763 456 P CB 0.222 31.804 31.700 -0.197 0.000 0.807 457 F N 5.417 125.194 119.950 -0.288 0.000 1.990 457 F HA 0.031 4.558 4.527 -0.000 0.000 0.293 457 F C 0.741 176.527 175.800 -0.023 0.000 1.216 457 F CA 1.293 59.210 58.000 -0.138 0.000 1.155 457 F CB -0.676 38.274 39.000 -0.083 0.000 0.979 457 F HN 0.264 nan 8.300 nan 0.000 0.487 458 F N 0.000 119.761 119.950 -0.315 0.000 2.286 458 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 458 F CA 0.000 57.746 58.000 -0.422 0.000 1.383 458 F CB 0.000 38.835 39.000 -0.275 0.000 1.145 458 F HN 0.000 nan 8.300 nan 0.000 0.574