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 1rf1_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 SMKIRPFFP 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 0.007 nan 4.420 nan 0.000 0.222 162 P C 1.471 178.770 177.300 -0.002 0.000 1.157 162 P CA 1.671 64.770 63.100 -0.002 0.000 0.816 162 P CB -0.252 31.446 31.700 -0.002 0.000 0.813 163 T N -1.763 112.789 114.554 -0.003 0.000 2.848 163 T HA -0.237 4.108 4.350 -0.008 0.000 0.269 163 T C 1.850 176.548 174.700 -0.003 0.000 1.081 163 T CA 1.415 63.514 62.100 -0.003 0.000 1.125 163 T CB -1.007 67.859 68.868 -0.003 0.000 0.848 163 T HN 0.076 nan 8.240 nan 0.000 0.503 164 N N 1.624 120.323 118.700 -0.003 0.000 2.043 164 N HA -0.060 4.675 4.740 -0.008 0.000 0.193 164 N C 1.916 177.425 175.510 -0.002 0.000 1.037 164 N CA 1.590 54.638 53.050 -0.002 0.000 0.851 164 N CB -0.421 38.065 38.487 -0.002 0.000 1.027 164 N HN 0.473 nan 8.380 nan 0.000 0.422 165 L N 0.860 122.082 121.223 -0.002 0.000 2.083 165 L HA -0.135 4.200 4.340 -0.008 0.000 0.209 165 L C 2.701 179.570 176.870 -0.003 0.000 1.083 165 L CA 0.937 55.776 54.840 -0.002 0.000 0.752 165 L CB -0.342 41.715 42.059 -0.002 0.000 0.899 165 L HN 0.196 nan 8.230 nan 0.000 0.433 166 R N -0.454 120.044 120.500 -0.003 0.000 2.103 166 R HA -0.172 4.163 4.340 -0.008 0.000 0.234 166 R C 2.204 178.501 176.300 -0.004 0.000 1.132 166 R CA 1.731 57.829 56.100 -0.004 0.000 0.925 166 R CB -0.898 29.399 30.300 -0.004 0.000 0.842 166 R HN 0.140 nan 8.270 nan 0.000 0.430 167 V N 1.549 121.460 119.914 -0.004 0.000 2.214 167 V HA -0.286 3.829 4.120 -0.008 0.000 0.247 167 V C 2.379 178.470 176.094 -0.005 0.000 1.051 167 V CA 1.900 64.197 62.300 -0.005 0.000 1.003 167 V CB -0.676 31.144 31.823 -0.005 0.000 0.635 167 V HN 0.173 nan 8.190 nan 0.000 0.447 168 L N -0.128 121.093 121.223 -0.004 0.000 1.991 168 L HA -0.279 4.056 4.340 -0.008 0.000 0.221 168 L C 2.610 179.477 176.870 -0.005 0.000 1.079 168 L CA 2.598 57.436 54.840 -0.004 0.000 0.778 168 L CB -1.070 40.987 42.059 -0.003 0.000 0.893 168 L HN 0.327 nan 8.230 nan 0.000 0.437 169 R N -0.995 119.502 120.500 -0.004 0.000 2.133 169 R HA -0.230 4.104 4.340 -0.008 0.000 0.247 169 R C 2.562 178.858 176.300 -0.006 0.000 1.151 169 R CA 1.751 57.848 56.100 -0.005 0.000 0.971 169 R CB -0.372 29.926 30.300 -0.004 0.000 0.866 169 R HN 0.438 nan 8.270 nan 0.000 0.447 170 S N -0.039 115.657 115.700 -0.006 0.000 2.368 170 S HA -0.108 4.357 4.470 -0.008 0.000 0.225 170 S C 1.902 176.497 174.600 -0.008 0.000 1.030 170 S CA 1.429 59.625 58.200 -0.007 0.000 0.999 170 S CB -0.165 63.031 63.200 -0.007 0.000 0.844 170 S HN 0.412 nan 8.310 nan 0.000 0.459 171 I N 1.096 121.661 120.570 -0.008 0.000 2.233 171 I HA -0.097 4.068 4.170 -0.008 0.000 0.243 171 I C 2.240 178.352 176.117 -0.009 0.000 1.093 171 I CA 0.942 62.236 61.300 -0.010 0.000 1.380 171 I CB -0.419 37.575 38.000 -0.010 0.000 1.067 171 I HN 0.274 nan 8.210 nan 0.000 0.413 172 L N 0.539 121.758 121.223 -0.008 0.000 2.261 172 L HA -0.220 4.115 4.340 -0.008 0.000 0.216 172 L C 2.354 179.219 176.870 -0.008 0.000 1.114 172 L CA 1.403 56.239 54.840 -0.007 0.000 0.777 172 L CB -0.459 41.597 42.059 -0.006 0.000 0.910 172 L HN 0.371 nan 8.230 nan 0.000 0.440 173 E N -0.710 119.485 120.200 -0.008 0.000 2.102 173 E HA -0.138 4.207 4.350 -0.008 0.000 0.190 173 E C 1.818 178.412 176.600 -0.009 0.000 0.971 173 E CA 0.391 56.786 56.400 -0.008 0.000 0.821 173 E CB -0.103 29.593 29.700 -0.007 0.000 0.777 173 E HN 0.432 nan 8.360 nan 0.000 0.460 174 N N 1.789 120.483 118.700 -0.010 0.000 2.104 174 N HA -0.171 4.564 4.740 -0.008 0.000 0.190 174 N C 1.947 177.449 175.510 -0.013 0.000 1.024 174 N CA 1.030 54.073 53.050 -0.012 0.000 0.853 174 N CB -0.067 38.412 38.487 -0.013 0.000 1.008 174 N HN 0.149 nan 8.380 nan 0.000 0.424 175 L N 0.876 122.091 121.223 -0.013 0.000 2.017 175 L HA -0.098 4.237 4.340 -0.008 0.000 0.208 175 L C 2.900 179.762 176.870 -0.013 0.000 1.073 175 L CA 0.971 55.802 54.840 -0.014 0.000 0.745 175 L CB -0.602 41.449 42.059 -0.013 0.000 0.894 175 L HN 0.251 nan 8.230 nan 0.000 0.432 176 R N 0.099 120.592 120.500 -0.011 0.000 2.133 176 R HA -0.195 4.140 4.340 -0.008 0.000 0.247 176 R C 2.217 178.510 176.300 -0.011 0.000 1.151 176 R CA 2.056 58.150 56.100 -0.011 0.000 0.971 176 R CB -0.111 30.183 30.300 -0.009 0.000 0.866 176 R HN 0.287 nan 8.270 nan 0.000 0.447 177 S N 0.434 116.127 115.700 -0.012 0.000 2.377 177 S HA -0.004 4.461 4.470 -0.008 0.000 0.223 177 S C 1.654 176.246 174.600 -0.014 0.000 1.030 177 S CA 0.634 58.827 58.200 -0.012 0.000 0.970 177 S CB -0.005 63.188 63.200 -0.012 0.000 0.830 177 S HN 0.257 nan 8.310 nan 0.000 0.473 178 K N 1.592 121.983 120.400 -0.015 0.000 2.113 178 K HA -0.002 4.313 4.320 -0.008 0.000 0.208 178 K C 1.850 178.440 176.600 -0.017 0.000 1.047 178 K CA 1.065 57.342 56.287 -0.017 0.000 0.928 178 K CB -0.694 31.795 32.500 -0.018 0.000 0.716 178 K HN 0.422 nan 8.250 nan 0.000 0.446 179 I N 0.888 121.448 120.570 -0.016 0.000 2.394 179 I HA -0.280 3.885 4.170 -0.008 0.000 0.251 179 I C 2.617 178.724 176.117 -0.016 0.000 1.136 179 I CA 0.986 62.277 61.300 -0.016 0.000 1.425 179 I CB -0.223 37.769 38.000 -0.014 0.000 1.079 179 I HN 0.154 nan 8.210 nan 0.000 0.425 180 Q N 1.997 121.788 119.800 -0.015 0.000 2.046 180 Q HA -0.237 4.097 4.340 -0.008 0.000 0.200 180 Q C 2.096 178.086 176.000 -0.017 0.000 0.975 180 Q CA 1.908 57.702 55.803 -0.015 0.000 0.836 180 Q CB -0.304 28.426 28.738 -0.014 0.000 0.896 180 Q HN 0.377 nan 8.270 nan 0.000 0.428 181 K N -0.247 120.143 120.400 -0.016 0.000 2.009 181 K HA -0.154 4.161 4.320 -0.008 0.000 0.210 181 K C 2.107 178.696 176.600 -0.019 0.000 1.049 181 K CA 1.629 57.906 56.287 -0.017 0.000 0.929 181 K CB -0.370 32.120 32.500 -0.016 0.000 0.714 181 K HN 0.346 nan 8.250 nan 0.000 0.440 182 L N 0.918 122.130 121.223 -0.019 0.000 2.012 182 L HA -0.188 4.147 4.340 -0.008 0.000 0.210 182 L C 2.676 179.532 176.870 -0.024 0.000 1.073 182 L CA 1.627 56.455 54.840 -0.021 0.000 0.748 182 L CB -0.514 41.532 42.059 -0.020 0.000 0.891 182 L HN 0.381 nan 8.230 nan 0.000 0.431 183 E N -0.295 119.891 120.200 -0.023 0.000 2.160 183 E HA -0.187 4.158 4.350 -0.008 0.000 0.195 183 E C 2.248 178.829 176.600 -0.033 0.000 0.991 183 E CA 1.343 57.727 56.400 -0.026 0.000 0.810 183 E CB 0.142 29.828 29.700 -0.023 0.000 0.742 183 E HN 0.416 nan 8.360 nan 0.000 0.466 184 S N 0.890 116.572 115.700 -0.030 0.000 2.335 184 S HA -0.167 4.298 4.470 -0.008 0.000 0.216 184 S C 1.451 176.024 174.600 -0.045 0.000 1.032 184 S CA 1.382 59.561 58.200 -0.035 0.000 1.000 184 S CB -0.409 62.776 63.200 -0.025 0.000 0.928 184 S HN 0.270 nan 8.310 nan 0.000 0.434 185 D N 1.182 121.563 120.400 -0.032 0.000 2.154 185 D HA -0.124 4.511 4.640 -0.008 0.000 0.190 185 D C 1.934 178.206 176.300 -0.047 0.000 1.003 185 D CA 1.146 55.129 54.000 -0.027 0.000 0.849 185 D CB -0.698 40.093 40.800 -0.015 0.000 0.942 185 D HN 0.151 nan 8.370 nan 0.000 0.446 186 V N 0.035 119.922 119.914 -0.044 0.000 2.407 186 V HA -0.222 3.893 4.120 -0.008 0.000 0.248 186 V C 2.467 178.513 176.094 -0.080 0.000 1.055 186 V CA 1.841 64.111 62.300 -0.050 0.000 1.049 186 V CB -0.462 31.338 31.823 -0.038 0.000 0.662 186 V HN 0.207 nan 8.190 nan 0.000 0.455 187 S N -0.618 115.030 115.700 -0.086 0.000 2.383 187 S HA -0.121 4.344 4.470 -0.008 0.000 0.227 187 S C 2.149 176.638 174.600 -0.186 0.000 1.026 187 S CA 1.396 59.532 58.200 -0.107 0.000 0.981 187 S CB -0.238 62.913 63.200 -0.082 0.000 0.818 187 S HN 0.621 nan 8.310 nan 0.000 0.472 188 A N 0.755 123.440 122.820 -0.225 0.000 1.877 188 A HA -0.114 4.201 4.320 -0.008 0.000 0.216 188 A C 2.097 179.210 177.584 -0.784 0.000 1.186 188 A CA 1.946 53.712 52.037 -0.451 0.000 0.620 188 A CB -0.988 17.842 19.000 -0.283 0.000 0.822 188 A HN 0.544 nan 8.150 nan 0.000 0.443 189 Q N -0.397 119.173 119.800 -0.383 0.000 2.124 189 Q HA -0.098 4.237 4.340 -0.008 0.000 0.202 189 Q C 1.986 177.875 176.000 -0.185 0.000 0.977 189 Q CA 1.886 57.569 55.803 -0.200 0.000 0.850 189 Q CB -0.434 28.296 28.738 -0.014 0.000 0.901 189 Q HN 0.668 nan 8.270 nan 0.000 0.429 190 M N -0.184 119.312 119.600 -0.175 0.000 2.213 190 M HA -0.172 4.303 4.480 -0.008 0.000 0.263 190 M C 1.724 177.947 176.300 -0.128 0.000 1.062 190 M CA 1.594 56.827 55.300 -0.112 0.000 1.105 190 M CB -0.417 32.129 32.600 -0.090 0.000 1.385 190 M HN 0.318 nan 8.290 nan 0.000 0.417 191 E N -0.258 119.796 120.200 -0.243 0.000 2.072 191 E HA -0.170 4.175 4.350 -0.008 0.000 0.190 191 E C 1.800 178.359 176.600 -0.068 0.000 0.982 191 E CA 1.138 57.426 56.400 -0.187 0.000 0.803 191 E CB -0.189 29.358 29.700 -0.255 0.000 0.755 191 E HN 0.510 nan 8.360 nan 0.000 0.453 192 Y N 0.187 120.482 120.300 -0.008 0.000 2.403 192 Y HA -0.146 4.401 4.550 -0.004 0.000 0.291 192 Y C 2.185 178.082 175.900 -0.006 0.000 1.143 192 Y CA -0.132 57.963 58.100 -0.008 0.000 1.257 192 Y CB -0.883 37.571 38.460 -0.009 0.000 0.984 192 Y HN 0.123 nan 8.280 nan 0.000 0.550 193 C N -0.158 119.206 119.300 0.106 0.000 2.576 193 C HA 0.034 4.489 4.460 -0.008 0.000 0.267 193 C C 2.273 177.286 174.990 0.038 0.000 1.364 193 C CA -0.026 59.030 59.018 0.062 0.000 1.723 193 C CB -1.469 26.290 27.740 0.033 0.000 1.778 193 C HN 0.445 nan 8.230 nan 0.000 0.572 194 R N 1.018 121.541 120.500 0.039 0.000 2.276 194 R HA -0.012 4.323 4.340 -0.008 0.000 0.203 194 R C 0.712 177.030 176.300 0.030 0.000 1.017 194 R CA 0.895 57.009 56.100 0.025 0.000 1.010 194 R CB -0.037 30.275 30.300 0.019 0.000 0.900 194 R HN 0.667 nan 8.270 nan 0.000 0.469 195 T N -1.347 113.232 114.554 0.042 0.000 2.903 195 T HA 0.525 4.870 4.350 -0.008 0.000 0.299 195 T C -2.735 171.985 174.700 0.033 0.000 1.093 195 T CA -1.864 60.256 62.100 0.033 0.000 1.002 195 T CB 2.832 71.720 68.868 0.033 0.000 1.127 195 T HN -0.184 nan 8.240 nan 0.000 0.488 196 P HA 0.517 nan 4.420 nan 0.000 0.285 196 P C -0.111 177.198 177.300 0.014 0.000 1.280 196 P CA -0.641 62.471 63.100 0.020 0.000 0.862 196 P CB 0.928 32.637 31.700 0.015 0.000 1.153 197 C N -0.547 118.761 119.300 0.013 0.000 2.580 197 C HA 0.834 5.289 4.460 -0.008 0.000 0.371 197 C C 0.764 175.757 174.990 0.005 0.000 1.308 197 C CA -0.061 58.961 59.018 0.006 0.000 2.428 197 C CB -0.108 27.636 27.740 0.007 0.000 2.529 197 C HN 0.800 nan 8.230 nan 0.000 0.657 198 T N -1.207 113.347 114.554 0.000 0.000 2.865 198 T HA 0.815 5.159 4.350 -0.008 0.000 0.294 198 T C -0.593 174.106 174.700 -0.002 0.000 1.119 198 T CA -0.038 62.062 62.100 -0.000 0.000 1.007 198 T CB 1.131 69.998 68.868 -0.002 0.000 1.225 198 T HN 2.254 nan 8.240 nan 0.000 0.515 199 V N -2.348 117.565 119.914 -0.002 0.000 3.206 199 V HA 0.936 5.051 4.120 -0.008 0.000 0.305 199 V C -0.986 175.105 176.094 -0.004 0.000 1.257 199 V CA -0.968 61.330 62.300 -0.003 0.000 1.057 199 V CB 1.752 33.576 31.823 0.002 0.000 1.075 199 V HN 1.096 nan 8.190 nan 0.000 0.443 200 S N 0.533 116.229 115.700 -0.007 0.000 2.620 200 S HA 0.458 4.923 4.470 -0.008 0.000 0.244 200 S C -0.738 173.861 174.600 -0.002 0.000 1.192 200 S CA -0.374 57.822 58.200 -0.006 0.000 1.148 200 S CB 0.880 64.073 63.200 -0.012 0.000 1.106 200 S HN 0.964 nan 8.310 nan 0.000 0.474 201 c N 3.935 122.539 118.600 0.006 0.000 2.206 201 c HA 0.422 4.987 4.570 -0.008 0.000 0.324 201 c C 0.577 174.676 174.090 0.014 0.000 1.120 201 c CA -1.533 54.806 56.329 0.017 0.000 1.546 201 c CB -1.230 41.291 42.510 0.019 0.000 2.023 201 c HN 0.699 nan 8.230 nan 0.000 0.448 202 N N 2.159 120.874 118.700 0.024 0.000 2.492 202 N HA 0.252 4.986 4.740 -0.008 0.000 0.262 202 N C -0.150 175.357 175.510 -0.005 0.000 1.202 202 N CA 0.208 53.268 53.050 0.015 0.000 0.926 202 N CB 0.826 39.331 38.487 0.031 0.000 1.078 202 N HN 0.580 nan 8.380 nan 0.000 0.454 203 I N 3.098 123.656 120.570 -0.020 0.000 2.441 203 I HA 0.168 4.333 4.170 -0.008 0.000 0.287 203 I C -1.686 174.391 176.117 -0.068 0.000 1.049 203 I CA -1.622 59.650 61.300 -0.046 0.000 1.381 203 I CB 0.435 38.420 38.000 -0.025 0.000 1.409 203 I HN 0.217 nan 8.210 nan 0.000 0.523 204 P HA 0.062 nan 4.420 nan 0.000 0.268 204 P C 0.871 178.149 177.300 -0.038 0.000 1.205 204 P CA -0.351 62.671 63.100 -0.131 0.000 0.771 204 P CB 0.863 32.393 31.700 -0.283 0.000 0.858 205 V N 2.583 122.483 119.914 -0.024 0.000 2.237 205 V HA -0.139 3.976 4.120 -0.008 0.000 0.245 205 V C 1.426 177.529 176.094 0.016 0.000 1.046 205 V CA 1.296 63.593 62.300 -0.005 0.000 1.007 205 V CB -0.421 31.396 31.823 -0.009 0.000 0.638 205 V HN 0.429 nan 8.190 nan 0.000 0.445 206 V N 0.619 120.556 119.914 0.038 0.000 2.673 206 V HA 0.310 4.425 4.120 -0.008 0.000 0.303 206 V C 0.197 176.334 176.094 0.071 0.000 1.046 206 V CA 1.116 63.444 62.300 0.047 0.000 1.126 206 V CB 1.177 33.032 31.823 0.053 0.000 0.934 206 V HN 0.533 nan 8.190 nan 0.000 0.487 207 S N 3.497 119.205 115.700 0.014 0.000 2.671 207 S HA 0.981 5.446 4.470 -0.008 0.000 0.277 207 S C -0.399 174.170 174.600 -0.051 0.000 1.165 207 S CA 0.104 58.300 58.200 -0.007 0.000 0.822 207 S CB 1.812 65.006 63.200 -0.011 0.000 1.150 207 S HN 1.604 nan 8.310 nan 0.000 0.479 208 G N 0.843 109.597 108.800 -0.076 0.000 2.489 208 G HA2 0.321 4.276 3.960 -0.008 0.000 0.305 208 G HA3 0.321 4.276 3.960 -0.008 0.000 0.305 208 G C -0.544 174.297 174.900 -0.099 0.000 1.311 208 G CA -0.565 44.485 45.100 -0.083 0.000 0.813 208 G HN 0.614 nan 8.290 nan 0.000 0.480 209 K N -0.144 120.205 120.400 -0.084 0.000 2.147 209 K HA 0.075 4.390 4.320 -0.008 0.000 0.205 209 K C 0.392 176.929 176.600 -0.105 0.000 1.049 209 K CA 1.961 58.197 56.287 -0.085 0.000 0.936 209 K CB -0.045 32.422 32.500 -0.055 0.000 0.722 209 K HN 0.605 nan 8.250 nan 0.000 0.446 210 E N -2.828 117.310 120.200 -0.104 0.000 2.429 210 E HA 0.119 4.463 4.350 -0.008 0.000 0.277 210 E C 0.196 176.720 176.600 -0.127 0.000 1.130 210 E CA -0.683 55.654 56.400 -0.104 0.000 0.875 210 E CB -0.245 29.416 29.700 -0.064 0.000 1.443 210 E HN -0.138 nan 8.360 nan 0.000 0.444 211 c N -0.091 118.434 118.600 -0.125 0.000 2.403 211 c HA -0.116 4.449 4.570 -0.008 0.000 0.279 211 c C 2.267 176.247 174.090 -0.183 0.000 1.269 211 c CA 1.511 57.727 56.329 -0.188 0.000 1.774 211 c CB -0.878 41.555 42.510 -0.128 0.000 1.993 211 c HN 0.877 nan 8.230 nan 0.000 0.496 212 E N 1.607 121.726 120.200 -0.134 0.000 2.051 212 E HA -0.211 4.133 4.350 -0.008 0.000 0.192 212 E C 2.030 178.581 176.600 -0.081 0.000 0.991 212 E CA 1.842 58.181 56.400 -0.101 0.000 0.799 212 E CB -0.518 29.158 29.700 -0.040 0.000 0.748 212 E HN 0.687 nan 8.360 nan 0.000 0.449 213 E N -0.176 119.980 120.200 -0.074 0.000 2.077 213 E HA -0.164 4.181 4.350 -0.008 0.000 0.193 213 E C 2.240 178.771 176.600 -0.115 0.000 0.989 213 E CA 1.384 57.740 56.400 -0.073 0.000 0.800 213 E CB -0.226 29.437 29.700 -0.062 0.000 0.746 213 E HN 0.391 nan 8.360 nan 0.000 0.452 214 I N 1.028 121.497 120.570 -0.169 0.000 2.208 214 I HA -0.277 3.888 4.170 -0.008 0.000 0.245 214 I C 2.613 178.598 176.117 -0.220 0.000 1.097 214 I CA 0.960 62.122 61.300 -0.230 0.000 1.363 214 I CB -0.203 37.548 38.000 -0.415 0.000 1.051 214 I HN 0.294 nan 8.210 nan 0.000 0.413 215 I N 0.620 121.064 120.570 -0.211 0.000 2.546 215 I HA -0.215 3.950 4.170 -0.008 0.000 0.255 215 I C 2.463 178.511 176.117 -0.115 0.000 1.163 215 I CA 1.105 62.308 61.300 -0.161 0.000 1.457 215 I CB -0.157 37.757 38.000 -0.144 0.000 1.092 215 I HN 0.143 nan 8.210 nan 0.000 0.434 216 R N 0.449 120.883 120.500 -0.111 0.000 2.276 216 R HA -0.047 4.288 4.340 -0.008 0.000 0.203 216 R C 1.444 177.694 176.300 -0.083 0.000 1.017 216 R CA 0.519 56.560 56.100 -0.098 0.000 1.010 216 R CB -0.034 30.205 30.300 -0.102 0.000 0.900 216 R HN 0.342 nan 8.270 nan 0.000 0.469 217 K N -0.506 119.843 120.400 -0.084 0.000 2.374 217 K HA 0.107 4.422 4.320 -0.008 0.000 0.196 217 K C 0.656 177.224 176.600 -0.055 0.000 1.023 217 K CA 0.487 56.735 56.287 -0.066 0.000 1.103 217 K CB 1.141 33.602 32.500 -0.065 0.000 0.848 217 K HN 0.312 nan 8.250 nan 0.000 0.528 218 G N 0.893 109.657 108.800 -0.060 0.000 2.184 218 G HA2 -0.196 3.759 3.960 -0.008 0.000 0.206 218 G HA3 -0.196 3.759 3.960 -0.008 0.000 0.206 218 G C 0.297 175.179 174.900 -0.030 0.000 0.995 218 G CA -0.350 44.725 45.100 -0.042 0.000 0.651 218 G HN 0.372 nan 8.290 nan 0.000 0.511 219 G N 0.983 109.754 108.800 -0.048 0.000 2.621 219 G HA2 0.519 4.474 3.960 -0.008 0.000 0.306 219 G HA3 0.519 4.474 3.960 -0.008 0.000 0.306 219 G C 0.714 175.600 174.900 -0.023 0.000 0.893 219 G CA 0.448 45.546 45.100 -0.003 0.000 1.486 219 G HN 0.669 nan 8.290 nan 0.000 0.477 220 E N 1.127 121.333 120.200 0.010 0.000 2.474 220 E HA 0.013 4.358 4.350 -0.008 0.000 0.195 220 E C 0.645 177.263 176.600 0.029 0.000 1.039 220 E CA -0.093 56.309 56.400 0.004 0.000 0.881 220 E CB 0.161 29.859 29.700 -0.005 0.000 0.970 220 E HN 0.431 nan 8.360 nan 0.000 0.486 221 T N -1.139 113.451 114.554 0.061 0.000 2.855 221 T HA 0.415 4.759 4.350 -0.008 0.000 0.281 221 T C -0.060 174.698 174.700 0.097 0.000 1.007 221 T CA -0.837 61.292 62.100 0.048 0.000 1.009 221 T CB 1.869 70.718 68.868 -0.031 0.000 0.983 221 T HN -0.120 nan 8.240 nan 0.000 0.455 222 S N 3.142 118.890 115.700 0.080 0.000 2.481 222 S HA 0.458 4.923 4.470 -0.008 0.000 0.276 222 S C 0.135 174.706 174.600 -0.049 0.000 1.247 222 S CA -0.613 57.617 58.200 0.050 0.000 1.053 222 S CB -0.260 63.044 63.200 0.174 0.000 0.925 222 S HN 0.914 nan 8.310 nan 0.000 0.491 223 E N 2.060 122.052 120.200 -0.346 0.000 2.388 223 E HA 0.256 4.601 4.350 -0.008 0.000 0.269 223 E C -1.077 175.199 176.600 -0.540 0.000 1.172 223 E CA -1.038 55.141 56.400 -0.368 0.000 0.887 223 E CB 0.662 30.197 29.700 -0.275 0.000 1.544 223 E HN 0.473 nan 8.360 nan 0.000 0.451 224 M N 1.465 120.916 119.600 -0.249 0.000 2.217 224 M HA 0.340 4.815 4.480 -0.008 0.000 0.354 224 M C -1.789 174.339 176.300 -0.285 0.000 1.225 224 M CA 0.041 55.270 55.300 -0.119 0.000 1.137 224 M CB 0.146 32.753 32.600 0.012 0.000 1.576 224 M HN 0.582 nan 8.290 nan 0.000 0.461 225 Y N 3.303 123.548 120.300 -0.093 0.000 2.576 225 Y HA 0.538 5.083 4.550 -0.009 0.000 0.346 225 Y C -1.000 174.855 175.900 -0.075 0.000 1.018 225 Y CA -0.928 57.119 58.100 -0.089 0.000 1.050 225 Y CB 1.655 40.048 38.460 -0.110 0.000 1.280 225 Y HN 0.599 nan 8.280 nan 0.000 0.474 226 L N 4.164 125.445 121.223 0.098 0.000 2.289 226 L HA 0.649 4.984 4.340 -0.008 0.000 0.285 226 L C -0.608 176.224 176.870 -0.063 0.000 1.049 226 L CA -0.545 54.294 54.840 -0.002 0.000 0.804 226 L CB 0.581 42.636 42.059 -0.007 0.000 1.195 226 L HN 0.539 nan 8.230 nan 0.000 0.428 227 I N 1.075 121.519 120.570 -0.210 0.000 2.828 227 I HA 0.616 4.781 4.170 -0.008 0.000 0.302 227 I C -0.964 174.917 176.117 -0.393 0.000 1.101 227 I CA -0.760 60.371 61.300 -0.281 0.000 1.031 227 I CB 2.118 39.932 38.000 -0.309 0.000 1.231 227 I HN 0.674 nan 8.210 nan 0.000 0.427 228 Q N 4.379 124.026 119.800 -0.256 0.000 2.891 228 Q HA 0.426 4.761 4.340 -0.008 0.000 0.242 228 Q C -2.350 173.573 176.000 -0.128 0.000 0.959 228 Q CA -1.629 54.059 55.803 -0.191 0.000 0.707 228 Q CB 1.819 30.497 28.738 -0.100 0.000 1.283 228 Q HN 0.504 nan 8.270 nan 0.000 0.480 229 P HA -0.141 nan 4.420 nan 0.000 0.217 229 P C -0.414 176.873 177.300 -0.021 0.000 1.151 229 P CA 1.446 64.515 63.100 -0.052 0.000 0.849 229 P CB 0.267 31.970 31.700 0.006 0.000 0.787 230 D N -3.721 116.676 120.400 -0.005 0.000 2.736 230 D HA 0.148 4.783 4.640 -0.008 0.000 0.223 230 D C 0.512 176.817 176.300 0.008 0.000 1.231 230 D CA -0.456 53.547 54.000 0.004 0.000 0.818 230 D CB 0.702 41.512 40.800 0.017 0.000 1.587 230 D HN -0.266 nan 8.370 nan 0.000 0.463 231 S N 0.716 116.418 115.700 0.004 0.000 2.571 231 S HA -0.111 4.354 4.470 -0.008 0.000 0.245 231 S C 1.372 175.981 174.600 0.015 0.000 0.976 231 S CA 0.846 59.049 58.200 0.006 0.000 0.954 231 S CB -0.231 62.970 63.200 0.002 0.000 0.756 231 S HN 0.311 nan 8.310 nan 0.000 0.535 232 S N 1.029 116.742 115.700 0.022 0.000 2.341 232 S HA 0.136 4.601 4.470 -0.008 0.000 0.216 232 S C 0.878 175.501 174.600 0.039 0.000 1.034 232 S CA 0.380 58.597 58.200 0.028 0.000 0.964 232 S CB -0.289 62.929 63.200 0.030 0.000 0.882 232 S HN 0.450 nan 8.310 nan 0.000 0.469 233 V N 4.225 124.172 119.914 0.055 0.000 2.775 233 V HA 0.160 4.275 4.120 -0.008 0.000 0.299 233 V C 0.232 176.375 176.094 0.081 0.000 1.062 233 V CA -0.790 61.559 62.300 0.081 0.000 1.063 233 V CB 0.363 32.266 31.823 0.133 0.000 0.994 233 V HN 0.429 nan 8.190 nan 0.000 0.483 234 K N 3.459 123.913 120.400 0.089 0.000 2.295 234 K HA 0.401 4.716 4.320 -0.008 0.000 0.270 234 K C -2.713 173.952 176.600 0.108 0.000 1.011 234 K CA -1.463 54.870 56.287 0.076 0.000 0.953 234 K CB -0.240 32.299 32.500 0.066 0.000 0.956 234 K HN 0.336 nan 8.250 nan 0.000 0.477 235 P HA -0.063 nan 4.420 nan 0.000 0.267 235 P C -1.412 175.936 177.300 0.081 0.000 1.200 235 P CA 0.250 63.343 63.100 -0.012 0.000 0.772 235 P CB 0.079 31.760 31.700 -0.031 0.000 0.855 236 Y N -0.851 119.446 120.300 -0.005 0.000 2.588 236 Y HA 0.631 5.176 4.550 -0.008 0.000 0.343 236 Y C -0.215 175.678 175.900 -0.012 0.000 1.065 236 Y CA -1.720 56.372 58.100 -0.014 0.000 1.038 236 Y CB 1.191 39.639 38.460 -0.021 0.000 1.297 236 Y HN 0.133 nan 8.280 nan 0.000 0.467 237 R N 1.540 122.164 120.500 0.206 0.000 2.539 237 R HA 0.683 5.018 4.340 -0.008 0.000 0.275 237 R C -1.158 175.232 176.300 0.150 0.000 1.077 237 R CA -0.726 55.438 56.100 0.106 0.000 1.097 237 R CB 1.519 31.840 30.300 0.036 0.000 1.018 237 R HN 0.663 nan 8.270 nan 0.000 0.483 238 V N 2.341 122.320 119.914 0.108 0.000 3.242 238 V HA 0.243 4.358 4.120 -0.008 0.000 0.298 238 V C -1.940 174.276 176.094 0.203 0.000 1.352 238 V CA -0.845 61.548 62.300 0.156 0.000 1.052 238 V CB 2.263 34.217 31.823 0.218 0.000 1.101 238 V HN 0.713 nan 8.190 nan 0.000 0.446 239 Y N 3.314 123.746 120.300 0.219 0.000 2.328 239 Y HA 0.635 5.180 4.550 -0.008 0.000 0.337 239 Y C -0.003 176.051 175.900 0.255 0.000 1.008 239 Y CA -0.244 58.005 58.100 0.249 0.000 1.129 239 Y CB 1.157 39.795 38.460 0.297 0.000 1.185 239 Y HN 0.744 nan 8.280 nan 0.000 0.476 240 c N 5.619 124.090 118.600 -0.215 0.000 2.341 240 c HA 0.264 4.829 4.570 -0.008 0.000 0.338 240 c C -0.335 173.719 174.090 -0.059 0.000 1.257 240 c CA -0.882 55.416 56.329 -0.052 0.000 1.883 240 c CB 0.574 42.994 42.510 -0.150 0.000 2.334 240 c HN 0.735 nan 8.230 nan 0.000 0.524 241 D N 3.629 124.144 120.400 0.191 0.000 2.412 241 D HA 0.262 4.897 4.640 -0.008 0.000 0.224 241 D C 0.250 176.676 176.300 0.210 0.000 1.093 241 D CA -0.231 53.930 54.000 0.267 0.000 0.850 241 D CB 0.815 41.806 40.800 0.318 0.000 1.046 241 D HN 0.387 nan 8.370 nan 0.000 0.507 242 M N 2.973 122.653 119.600 0.133 0.000 2.419 242 M HA 0.165 4.640 4.480 -0.008 0.000 0.252 242 M C 0.216 176.579 176.300 0.104 0.000 1.143 242 M CA 0.057 55.408 55.300 0.084 0.000 0.985 242 M CB -0.605 32.009 32.600 0.022 0.000 1.489 242 M HN 0.278 nan 8.290 nan 0.000 0.484 243 N N -0.346 118.440 118.700 0.143 0.000 2.557 243 N HA 0.042 4.777 4.740 -0.008 0.000 0.217 243 N C 0.025 175.617 175.510 0.136 0.000 1.062 243 N CA 0.211 53.330 53.050 0.116 0.000 0.863 243 N CB 0.316 38.859 38.487 0.093 0.000 1.390 243 N HN 0.066 nan 8.380 nan 0.000 0.445 244 T N 2.377 117.027 114.554 0.159 0.000 2.902 244 T HA 0.009 4.354 4.350 -0.008 0.000 0.301 244 T C -0.205 174.663 174.700 0.280 0.000 1.012 244 T CA 0.249 62.420 62.100 0.119 0.000 1.151 244 T CB 0.207 69.052 68.868 -0.039 0.000 0.946 244 T HN 0.214 nan 8.240 nan 0.000 0.542 245 E N 3.257 123.582 120.200 0.208 0.000 2.149 245 E HA -0.339 4.006 4.350 -0.008 0.000 0.191 245 E C 0.274 177.067 176.600 0.323 0.000 1.384 245 E CA 0.129 56.705 56.400 0.294 0.000 0.698 245 E CB -1.341 28.598 29.700 0.399 0.000 1.086 245 E HN 0.785 nan 8.360 nan 0.000 0.338 246 N N -2.203 116.608 118.700 0.184 0.000 2.878 246 N HA -0.219 4.516 4.740 -0.008 0.000 0.247 246 N C 0.677 176.225 175.510 0.063 0.000 1.021 246 N CA 1.476 54.584 53.050 0.098 0.000 0.873 246 N CB -1.546 36.976 38.487 0.058 0.000 1.128 246 N HN 0.851 nan 8.380 nan 0.000 0.571 247 G N -0.717 108.180 108.800 0.162 0.000 2.692 247 G HA2 0.169 4.124 3.960 -0.008 0.000 0.248 247 G HA3 0.169 4.124 3.960 -0.008 0.000 0.248 247 G C 0.794 175.584 174.900 -0.183 0.000 1.340 247 G CA 1.175 46.340 45.100 0.107 0.000 0.896 247 G HN 1.449 nan 8.290 nan 0.000 0.570 248 G N -2.701 106.011 108.800 -0.147 0.000 2.136 248 G HA2 -0.166 3.788 3.960 -0.008 0.000 0.242 248 G HA3 -0.166 3.788 3.960 -0.008 0.000 0.242 248 G C 0.254 174.976 174.900 -0.296 0.000 0.989 248 G CA 0.923 45.875 45.100 -0.247 0.000 0.682 248 G HN 1.444 nan 8.290 nan 0.000 0.522 249 W N 0.694 121.999 121.300 0.008 0.000 2.338 249 W HA 0.587 5.242 4.660 -0.008 0.000 0.307 249 W C 0.458 177.001 176.519 0.041 0.000 1.167 249 W CA -0.549 56.813 57.345 0.029 0.000 1.208 249 W CB 1.316 30.794 29.460 0.031 0.000 1.228 249 W HN 0.034 nan 8.180 nan 0.000 0.499 250 T N 3.537 118.262 114.554 0.284 0.000 2.738 250 T HA 0.253 4.598 4.350 -0.008 0.000 0.298 250 T C 0.000 174.850 174.700 0.250 0.000 0.962 250 T CA -0.611 61.619 62.100 0.217 0.000 0.972 250 T CB 0.376 69.330 68.868 0.143 0.000 0.928 250 T HN 0.063 nan 8.240 nan 0.000 0.474 251 V N 5.928 126.008 119.914 0.278 0.000 2.521 251 V HA 0.146 4.261 4.120 -0.008 0.000 0.286 251 V C 1.464 177.632 176.094 0.124 0.000 1.034 251 V CA 0.175 62.590 62.300 0.192 0.000 1.045 251 V CB 0.197 32.161 31.823 0.235 0.000 0.974 251 V HN 0.916 nan 8.190 nan 0.000 0.480 252 I N 0.623 121.176 120.570 -0.029 0.000 4.288 252 I HA 0.413 4.578 4.170 -0.008 0.000 0.331 252 I C 0.476 176.365 176.117 -0.380 0.000 1.322 252 I CA 0.392 61.602 61.300 -0.151 0.000 1.149 252 I CB 0.651 38.577 38.000 -0.123 0.000 1.112 252 I HN 0.576 nan 8.210 nan 0.000 0.403 253 Q N 2.169 121.797 119.800 -0.287 0.000 2.320 253 Q HA 0.408 4.743 4.340 -0.008 0.000 0.272 253 Q C -2.098 173.782 176.000 -0.200 0.000 1.023 253 Q CA -0.352 55.374 55.803 -0.128 0.000 0.855 253 Q CB 2.716 31.625 28.738 0.286 0.000 1.367 253 Q HN 0.410 nan 8.270 nan 0.000 0.406 254 N N 1.973 120.554 118.700 -0.198 0.000 2.425 254 N HA 0.453 5.188 4.740 -0.008 0.000 0.289 254 N C -1.837 173.636 175.510 -0.063 0.000 1.074 254 N CA -0.368 52.587 53.050 -0.158 0.000 0.905 254 N CB 1.170 39.516 38.487 -0.234 0.000 1.586 254 N HN 0.406 nan 8.380 nan 0.000 0.490 255 R N 2.109 122.548 120.500 -0.102 0.000 2.621 255 R HA 0.403 4.738 4.340 -0.008 0.000 0.292 255 R C -0.084 176.151 176.300 -0.108 0.000 0.969 255 R CA -0.416 55.613 56.100 -0.118 0.000 0.887 255 R CB 1.397 31.619 30.300 -0.130 0.000 1.180 255 R HN 0.898 nan 8.270 nan 0.000 0.450 256 Q N -0.139 119.547 119.800 -0.190 0.000 1.687 256 Q HA 0.048 4.382 4.340 -0.008 0.000 0.173 256 Q C -0.661 175.173 176.000 -0.275 0.000 0.704 256 Q CA 0.186 55.885 55.803 -0.174 0.000 0.762 256 Q CB 0.583 29.246 28.738 -0.125 0.000 1.202 256 Q HN 0.506 nan 8.270 nan 0.000 0.384 257 D N -0.930 119.146 120.400 -0.542 0.000 2.619 257 D HA 0.152 4.787 4.640 -0.008 0.000 0.300 257 D C 0.989 176.976 176.300 -0.522 0.000 1.502 257 D CA 0.459 54.216 54.000 -0.405 0.000 0.865 257 D CB -0.116 40.659 40.800 -0.041 0.000 1.343 257 D HN 0.364 nan 8.370 nan 0.000 0.447 258 G N 0.923 109.094 108.800 -1.048 0.000 2.187 258 G HA2 -0.377 3.578 3.960 -0.008 0.000 0.261 258 G HA3 -0.377 3.578 3.960 -0.008 0.000 0.261 258 G C 1.218 176.094 174.900 -0.040 0.000 1.000 258 G CA 1.214 46.068 45.100 -0.411 0.000 0.718 258 G HN 0.948 nan 8.290 nan 0.000 0.519 259 S N -2.027 113.654 115.700 -0.032 0.000 2.453 259 S HA 0.351 4.816 4.470 -0.008 0.000 0.231 259 S C 0.889 175.540 174.600 0.084 0.000 1.005 259 S CA 1.019 59.243 58.200 0.042 0.000 0.949 259 S CB 0.507 63.729 63.200 0.035 0.000 0.774 259 S HN 0.870 nan 8.310 nan 0.000 0.510 260 V N 2.302 122.306 119.914 0.151 0.000 2.628 260 V HA 0.427 4.542 4.120 -0.008 0.000 0.306 260 V C -0.611 175.624 176.094 0.236 0.000 1.045 260 V CA -1.053 61.352 62.300 0.175 0.000 0.905 260 V CB 1.751 33.700 31.823 0.209 0.000 0.997 260 V HN 0.252 nan 8.190 nan 0.000 0.436 261 D N 2.028 122.471 120.400 0.071 0.000 2.351 261 D HA 0.233 4.868 4.640 -0.008 0.000 0.251 261 D C -0.081 176.170 176.300 -0.081 0.000 1.137 261 D CA 0.140 54.173 54.000 0.054 0.000 0.879 261 D CB 0.987 41.761 40.800 -0.044 0.000 1.181 261 D HN 0.354 nan 8.370 nan 0.000 0.448 262 F N 1.045 121.011 119.950 0.027 0.000 2.682 262 F HA 0.313 4.834 4.527 -0.009 0.000 0.308 262 F C 1.722 177.594 175.800 0.120 0.000 1.093 262 F CA -0.413 57.639 58.000 0.088 0.000 1.244 262 F CB 0.936 40.078 39.000 0.237 0.000 1.052 262 F HN 0.458 nan 8.300 nan 0.000 0.573 263 G N 1.886 110.801 108.800 0.191 0.000 3.343 263 G HA2 0.402 4.357 3.960 -0.008 0.000 0.279 263 G HA3 0.402 4.357 3.960 -0.008 0.000 0.279 263 G C 0.110 175.178 174.900 0.279 0.000 0.919 263 G CA -0.375 44.878 45.100 0.254 0.000 1.812 263 G HN 0.110 nan 8.290 nan 0.000 0.584 264 R N 0.666 121.325 120.500 0.265 0.000 2.832 264 R HA 0.460 4.795 4.340 -0.008 0.000 0.271 264 R C 0.117 176.537 176.300 0.201 0.000 0.996 264 R CA -0.925 55.246 56.100 0.118 0.000 0.977 264 R CB 2.130 32.158 30.300 -0.455 0.000 1.168 264 R HN 0.195 nan 8.270 nan 0.000 0.482 265 K N 0.446 120.835 120.400 -0.019 0.000 2.202 265 K HA -0.058 4.257 4.320 -0.008 0.000 0.238 265 K C 0.804 177.521 176.600 0.196 0.000 1.070 265 K CA -0.179 56.033 56.287 -0.125 0.000 0.859 265 K CB 0.386 32.802 32.500 -0.141 0.000 1.140 265 K HN 0.550 nan 8.250 nan 0.000 0.515 266 W N 1.409 122.725 121.300 0.028 0.000 2.381 266 W HA -0.217 4.438 4.660 -0.009 0.000 0.301 266 W C 1.402 178.026 176.519 0.175 0.000 1.205 266 W CA 2.043 59.476 57.345 0.147 0.000 1.285 266 W CB -0.255 29.267 29.460 0.103 0.000 1.133 266 W HN 0.716 nan 8.180 nan 0.000 0.521 267 D N -0.340 120.232 120.400 0.286 0.000 2.097 267 D HA -0.161 4.474 4.640 -0.008 0.000 0.195 267 D C -0.747 175.600 176.300 0.078 0.000 0.989 267 D CA 1.903 56.005 54.000 0.170 0.000 0.827 267 D CB -1.196 39.700 40.800 0.160 0.000 0.966 267 D HN 0.004 nan 8.370 nan 0.000 0.456 268 P HA -0.133 nan 4.420 nan 0.000 0.215 268 P C 0.831 178.215 177.300 0.140 0.000 1.153 268 P CA 1.096 64.225 63.100 0.049 0.000 0.853 268 P CB -0.125 31.518 31.700 -0.094 0.000 0.788 269 Y N -0.112 120.243 120.300 0.092 0.000 2.439 269 Y HA -0.111 4.434 4.550 -0.009 0.000 0.292 269 Y C 2.410 178.229 175.900 -0.134 0.000 1.130 269 Y CA 1.247 59.392 58.100 0.076 0.000 1.254 269 Y CB -0.372 38.038 38.460 -0.084 0.000 1.000 269 Y HN -0.078 nan 8.280 nan 0.000 0.554 270 K N -0.527 119.805 120.400 -0.113 0.000 2.098 270 K HA -0.114 4.201 4.320 -0.008 0.000 0.203 270 K C 1.742 178.284 176.600 -0.097 0.000 1.051 270 K CA 0.971 57.127 56.287 -0.218 0.000 0.957 270 K CB 0.106 32.524 32.500 -0.136 0.000 0.738 270 K HN 0.084 nan 8.250 nan 0.000 0.447 271 Q N 0.200 119.986 119.800 -0.022 0.000 2.245 271 Q HA 0.127 4.462 4.340 -0.008 0.000 0.201 271 Q C 0.586 176.557 176.000 -0.049 0.000 0.955 271 Q CA 1.088 56.875 55.803 -0.026 0.000 0.870 271 Q CB 0.457 29.201 28.738 0.010 0.000 0.945 271 Q HN 0.537 nan 8.270 nan 0.000 0.461 272 G N 1.011 109.821 108.800 0.018 0.000 2.650 272 G HA2 0.030 3.985 3.960 -0.008 0.000 0.686 272 G HA3 0.030 3.985 3.960 -0.008 0.000 0.686 272 G C -0.813 174.131 174.900 0.073 0.000 1.205 272 G CA -0.425 44.660 45.100 -0.024 0.000 0.781 272 G HN 0.245 nan 8.290 nan 0.000 0.648 273 F N -1.070 118.865 119.950 -0.025 0.000 2.773 273 F HA 0.929 5.451 4.527 -0.007 0.000 0.314 273 F C 0.642 176.417 175.800 -0.042 0.000 1.160 273 F CA 0.000 57.946 58.000 -0.090 0.000 0.920 273 F CB 1.044 39.919 39.000 -0.209 0.000 1.323 273 F HN 2.571 nan 8.300 nan 0.000 0.457 274 G N 1.373 110.315 108.800 0.237 0.000 2.526 274 G HA2 0.042 3.997 3.960 -0.008 0.000 0.250 274 G HA3 0.042 3.997 3.960 -0.008 0.000 0.250 274 G C -2.108 172.839 174.900 0.079 0.000 1.289 274 G CA -0.746 44.456 45.100 0.170 0.000 0.947 274 G HN 1.017 nan 8.290 nan 0.000 0.517 275 N N 0.275 119.035 118.700 0.099 0.000 2.417 275 N HA 0.411 5.146 4.740 -0.008 0.000 0.274 275 N C 1.360 176.846 175.510 -0.040 0.000 0.987 275 N CA -0.160 52.901 53.050 0.019 0.000 0.912 275 N CB 2.025 40.541 38.487 0.048 0.000 1.177 275 N HN 0.387 nan 8.380 nan 0.000 0.490 276 V N 0.975 120.728 119.914 -0.270 0.000 2.307 276 V HA -0.031 4.084 4.120 -0.008 0.000 0.245 276 V C 1.001 177.080 176.094 -0.025 0.000 1.045 276 V CA 1.692 63.695 62.300 -0.496 0.000 1.024 276 V CB -0.384 31.178 31.823 -0.435 0.000 0.651 276 V HN 0.831 nan 8.190 nan 0.000 0.449 277 A N -0.932 121.907 122.820 0.032 0.000 2.612 277 A HA 0.694 5.009 4.320 -0.008 0.000 0.293 277 A C -0.375 177.249 177.584 0.068 0.000 1.075 277 A CA 0.154 52.260 52.037 0.114 0.000 0.680 277 A CB 1.585 20.734 19.000 0.248 0.000 1.279 277 A HN 0.271 nan 8.150 nan 0.000 0.411 278 T N -1.109 113.486 114.554 0.067 0.000 2.916 278 T HA 0.617 4.962 4.350 -0.008 0.000 0.292 278 T C -0.351 174.366 174.700 0.028 0.000 1.055 278 T CA -0.850 61.271 62.100 0.035 0.000 1.009 278 T CB 0.949 69.829 68.868 0.020 0.000 1.118 278 T HN 0.581 nan 8.240 nan 0.000 0.497 279 N N 1.259 119.956 118.700 -0.006 0.000 2.454 279 N HA 0.247 4.982 4.740 -0.008 0.000 0.260 279 N C -0.267 175.204 175.510 -0.065 0.000 1.218 279 N CA 0.168 53.188 53.050 -0.051 0.000 0.904 279 N CB 0.327 38.777 38.487 -0.062 0.000 1.065 279 N HN 0.612 nan 8.380 nan 0.000 0.462 280 T N 1.453 115.930 114.554 -0.129 0.000 2.779 280 T HA -0.021 4.323 4.350 -0.008 0.000 0.296 280 T C 0.026 174.655 174.700 -0.119 0.000 0.938 280 T CA -0.364 61.667 62.100 -0.113 0.000 1.119 280 T CB 0.238 69.000 68.868 -0.177 0.000 0.891 280 T HN 0.406 nan 8.240 nan 0.000 0.526 281 D N 3.594 123.956 120.400 -0.063 0.000 6.342 281 D HA -0.081 4.554 4.640 -0.008 0.000 0.190 281 D C 1.153 177.411 176.300 -0.070 0.000 1.340 281 D CA 1.651 55.620 54.000 -0.052 0.000 0.816 281 D CB -0.732 40.051 40.800 -0.027 0.000 1.452 281 D HN 1.041 nan 8.370 nan 0.000 0.840 282 G N 3.546 112.301 108.800 -0.075 0.000 2.415 282 G HA2 -0.195 3.760 3.960 -0.008 0.000 0.283 282 G HA3 -0.195 3.760 3.960 -0.008 0.000 0.283 282 G C -0.273 174.556 174.900 -0.119 0.000 1.014 282 G CA 0.287 45.341 45.100 -0.077 0.000 1.323 282 G HN 0.575 nan 8.290 nan 0.000 0.502 283 K N -0.183 120.116 120.400 -0.169 0.000 2.597 283 K HA 0.234 4.549 4.320 -0.008 0.000 0.282 283 K C 0.924 177.375 176.600 -0.247 0.000 0.975 283 K CA -0.409 55.713 56.287 -0.275 0.000 0.867 283 K CB 0.797 32.964 32.500 -0.556 0.000 1.465 283 K HN 0.317 nan 8.250 nan 0.000 0.417 284 N N 0.036 118.614 118.700 -0.204 0.000 2.424 284 N HA -0.054 4.681 4.740 -0.008 0.000 0.178 284 N C 0.417 175.905 175.510 -0.036 0.000 1.060 284 N CA 0.613 53.615 53.050 -0.080 0.000 0.901 284 N CB -0.093 38.397 38.487 0.005 0.000 0.979 284 N HN 0.542 nan 8.380 nan 0.000 0.451 285 Y N -0.647 119.637 120.300 -0.027 0.000 2.487 285 Y HA 0.641 5.186 4.550 -0.008 0.000 0.337 285 Y C -0.425 175.463 175.900 -0.020 0.000 1.076 285 Y CA -2.043 56.032 58.100 -0.041 0.000 1.115 285 Y CB 0.611 39.029 38.460 -0.071 0.000 1.235 285 Y HN -0.172 nan 8.280 nan 0.000 0.468 286 c N 3.025 121.730 118.600 0.175 0.000 2.192 286 c HA 0.452 5.017 4.570 -0.008 0.000 0.337 286 c C 1.496 175.759 174.090 0.288 0.000 1.103 286 c CA 0.047 56.459 56.329 0.139 0.000 1.581 286 c CB -0.564 42.007 42.510 0.102 0.000 2.070 286 c HN 1.147 nan 8.230 nan 0.000 0.485 287 G N 2.666 111.663 108.800 0.329 0.000 3.042 287 G HA2 0.256 4.211 3.960 -0.008 0.000 0.212 287 G HA3 0.256 4.211 3.960 -0.008 0.000 0.212 287 G C 0.298 175.448 174.900 0.417 0.000 1.166 287 G CA 0.179 45.532 45.100 0.422 0.000 0.767 287 G HN 0.635 nan 8.290 nan 0.000 0.546 288 L N 1.392 122.784 121.223 0.281 0.000 2.334 288 L HA 0.456 4.791 4.340 -0.008 0.000 0.273 288 L C -2.255 174.601 176.870 -0.024 0.000 1.013 288 L CA -2.362 52.549 54.840 0.118 0.000 0.816 288 L CB 2.861 44.947 42.059 0.044 0.000 1.278 288 L HN -0.124 nan 8.230 nan 0.000 0.431 289 P HA 0.244 nan 4.420 nan 0.000 0.284 289 P C -0.581 176.658 177.300 -0.102 0.000 1.258 289 P CA -0.207 62.632 63.100 -0.434 0.000 0.824 289 P CB 1.948 33.128 31.700 -0.867 0.000 1.038 290 G N 1.359 110.191 108.800 0.053 0.000 2.671 290 G HA2 0.324 4.279 3.960 -0.008 0.000 0.275 290 G HA3 0.324 4.279 3.960 -0.008 0.000 0.275 290 G C -0.818 174.186 174.900 0.174 0.000 1.368 290 G CA -0.626 44.530 45.100 0.093 0.000 1.044 290 G HN 0.469 nan 8.290 nan 0.000 0.543 291 E N -0.190 120.121 120.200 0.185 0.000 2.174 291 E HA 0.470 4.815 4.350 -0.008 0.000 0.282 291 E C -1.356 175.471 176.600 0.378 0.000 0.992 291 E CA -0.176 56.368 56.400 0.240 0.000 0.803 291 E CB 1.482 31.332 29.700 0.250 0.000 1.090 291 E HN 0.509 nan 8.360 nan 0.000 0.396 292 Y N 0.236 120.659 120.300 0.205 0.000 2.677 292 Y HA 0.449 4.993 4.550 -0.009 0.000 0.334 292 Y C -1.996 173.946 175.900 0.071 0.000 1.196 292 Y CA -1.384 56.738 58.100 0.037 0.000 1.059 292 Y CB 1.140 39.578 38.460 -0.037 0.000 1.315 292 Y HN 0.583 nan 8.280 nan 0.000 0.455 293 W N 5.819 126.868 121.300 -0.417 0.000 2.475 293 W HA 0.351 5.006 4.660 -0.008 0.000 0.320 293 W C -0.297 176.101 176.519 -0.201 0.000 1.022 293 W CA -1.022 56.060 57.345 -0.438 0.000 1.240 293 W CB 2.134 31.017 29.460 -0.961 0.000 1.328 293 W HN 0.913 nan 8.180 nan 0.000 0.439 294 L N 5.455 126.432 121.223 -0.409 0.000 2.081 294 L HA 0.085 4.420 4.340 -0.008 0.000 0.212 294 L C 0.853 177.483 176.870 -0.401 0.000 1.080 294 L CA 2.761 57.452 54.840 -0.248 0.000 0.754 294 L CB -0.689 41.248 42.059 -0.203 0.000 0.893 294 L HN 0.669 nan 8.230 nan 0.000 0.433 295 G N -1.534 106.883 108.800 -0.638 0.000 3.239 295 G HA2 -0.176 3.779 3.960 -0.008 0.000 0.666 295 G HA3 -0.176 3.779 3.960 -0.008 0.000 0.666 295 G C 0.106 174.764 174.900 -0.402 0.000 1.313 295 G CA -0.038 44.850 45.100 -0.353 0.000 1.001 295 G HN 0.284 nan 8.290 nan 0.000 0.573 296 N N 0.636 119.100 118.700 -0.393 0.000 2.060 296 N HA -0.196 4.539 4.740 -0.008 0.000 0.195 296 N C 1.622 176.862 175.510 -0.449 0.000 1.028 296 N CA 1.682 54.313 53.050 -0.697 0.000 0.861 296 N CB -0.024 37.432 38.487 -1.718 0.000 1.029 296 N HN 0.617 nan 8.380 nan 0.000 0.428 297 D N 0.929 121.178 120.400 -0.252 0.000 2.106 297 D HA -0.146 4.489 4.640 -0.008 0.000 0.191 297 D C 1.819 178.084 176.300 -0.059 0.000 0.997 297 D CA 1.299 55.294 54.000 -0.009 0.000 0.834 297 D CB -0.175 40.635 40.800 0.018 0.000 0.956 297 D HN 0.284 nan 8.370 nan 0.000 0.448 298 K N 0.221 120.530 120.400 -0.151 0.000 2.032 298 K HA -0.094 4.221 4.320 -0.008 0.000 0.209 298 K C 2.373 178.924 176.600 -0.082 0.000 1.048 298 K CA 0.802 57.005 56.287 -0.140 0.000 0.927 298 K CB -0.183 32.114 32.500 -0.339 0.000 0.712 298 K HN 0.174 nan 8.250 nan 0.000 0.441 299 I N 0.556 121.033 120.570 -0.155 0.000 2.286 299 I HA -0.293 3.872 4.170 -0.008 0.000 0.248 299 I C 2.630 178.695 176.117 -0.088 0.000 1.115 299 I CA 0.921 62.150 61.300 -0.119 0.000 1.392 299 I CB -0.291 37.610 38.000 -0.164 0.000 1.065 299 I HN 0.171 nan 8.210 nan 0.000 0.418 300 S N 0.193 115.863 115.700 -0.051 0.000 2.348 300 S HA -0.252 4.213 4.470 -0.008 0.000 0.221 300 S C 2.123 176.711 174.600 -0.020 0.000 1.033 300 S CA 1.461 59.658 58.200 -0.004 0.000 1.010 300 S CB -0.262 63.014 63.200 0.127 0.000 0.891 300 S HN 0.406 nan 8.310 nan 0.000 0.442 301 Q N 0.653 120.457 119.800 0.006 0.000 2.135 301 Q HA -0.094 4.241 4.340 -0.008 0.000 0.204 301 Q C 2.182 178.183 176.000 0.001 0.000 0.981 301 Q CA 1.488 57.300 55.803 0.015 0.000 0.856 301 Q CB -0.483 28.280 28.738 0.042 0.000 0.902 301 Q HN 0.628 nan 8.270 nan 0.000 0.425 302 L N 0.309 121.531 121.223 -0.002 0.000 2.056 302 L HA -0.156 4.179 4.340 -0.008 0.000 0.207 302 L C 2.651 179.490 176.870 -0.052 0.000 1.078 302 L CA 1.797 56.634 54.840 -0.005 0.000 0.749 302 L CB -0.842 41.232 42.059 0.024 0.000 0.901 302 L HN 0.321 nan 8.230 nan 0.000 0.433 303 T N -2.755 111.729 114.554 -0.117 0.000 2.995 303 T HA -0.145 4.200 4.350 -0.008 0.000 0.269 303 T C 1.753 176.375 174.700 -0.129 0.000 1.091 303 T CA 0.639 62.627 62.100 -0.187 0.000 1.128 303 T CB -0.236 68.374 68.868 -0.429 0.000 0.891 303 T HN 0.301 nan 8.240 nan 0.000 0.492 304 R N -0.066 120.382 120.500 -0.086 0.000 2.334 304 R HA 0.412 4.747 4.340 -0.008 0.000 0.220 304 R C 1.926 178.206 176.300 -0.033 0.000 0.917 304 R CA -0.014 56.054 56.100 -0.054 0.000 1.073 304 R CB -0.212 30.068 30.300 -0.034 0.000 1.056 304 R HN 0.421 nan 8.270 nan 0.000 0.506 305 M N -0.306 119.273 119.600 -0.034 0.000 2.349 305 M HA 0.087 4.562 4.480 -0.008 0.000 0.266 305 M C 0.838 177.123 176.300 -0.025 0.000 1.076 305 M CA 0.751 56.036 55.300 -0.024 0.000 1.126 305 M CB 0.553 33.139 32.600 -0.024 0.000 1.392 305 M HN 0.260 nan 8.290 nan 0.000 0.440 306 G N -0.132 108.647 108.800 -0.035 0.000 2.328 306 G HA2 0.274 4.229 3.960 -0.008 0.000 0.295 306 G HA3 0.274 4.229 3.960 -0.008 0.000 0.295 306 G C -3.071 171.812 174.900 -0.029 0.000 1.413 306 G CA -1.068 44.015 45.100 -0.029 0.000 0.817 306 G HN -0.135 nan 8.290 nan 0.000 0.546 307 P HA 0.210 nan 4.420 nan 0.000 0.261 307 P C -0.388 176.935 177.300 0.039 0.000 1.173 307 P CA 0.664 63.787 63.100 0.038 0.000 0.760 307 P CB 0.571 32.350 31.700 0.133 0.000 0.783 308 T N 2.467 117.048 114.554 0.045 0.000 2.881 308 T HA 0.353 4.697 4.350 -0.008 0.000 0.290 308 T C -0.126 174.685 174.700 0.185 0.000 1.000 308 T CA -0.725 61.428 62.100 0.089 0.000 0.978 308 T CB 1.579 70.472 68.868 0.042 0.000 0.997 308 T HN 0.460 nan 8.240 nan 0.000 0.443 309 E N 2.369 122.736 120.200 0.278 0.000 2.222 309 E HA 0.725 5.070 4.350 -0.008 0.000 0.272 309 E C -1.154 175.742 176.600 0.493 0.000 0.982 309 E CA -1.093 55.533 56.400 0.378 0.000 0.842 309 E CB 1.579 31.593 29.700 0.523 0.000 1.144 309 E HN 0.346 nan 8.360 nan 0.000 0.397 310 L N 2.679 124.167 121.223 0.442 0.000 2.365 310 L HA 0.493 4.828 4.340 -0.008 0.000 0.273 310 L C -1.808 175.104 176.870 0.069 0.000 1.000 310 L CA -1.000 53.996 54.840 0.260 0.000 0.819 310 L CB 1.825 43.838 42.059 -0.077 0.000 1.284 310 L HN 0.673 nan 8.230 nan 0.000 0.418 311 L N 6.221 127.322 121.223 -0.204 0.000 2.342 311 L HA 0.615 4.950 4.340 -0.008 0.000 0.276 311 L C -1.283 175.353 176.870 -0.389 0.000 0.997 311 L CA -0.089 54.399 54.840 -0.586 0.000 0.838 311 L CB 1.083 42.370 42.059 -1.286 0.000 1.224 311 L HN 0.580 nan 8.230 nan 0.000 0.416 312 I N 4.600 124.997 120.570 -0.288 0.000 2.321 312 I HA 0.396 4.561 4.170 -0.008 0.000 0.291 312 I C -0.164 175.721 176.117 -0.387 0.000 0.998 312 I CA -0.375 60.766 61.300 -0.264 0.000 1.227 312 I CB 1.335 39.224 38.000 -0.184 0.000 1.368 312 I HN 0.605 nan 8.210 nan 0.000 0.466 313 E N 7.757 127.741 120.200 -0.359 0.000 2.256 313 E HA 0.746 5.091 4.350 -0.008 0.000 0.267 313 E C -0.848 175.552 176.600 -0.334 0.000 0.892 313 E CA -0.894 55.285 56.400 -0.368 0.000 0.775 313 E CB 2.772 32.279 29.700 -0.321 0.000 1.207 313 E HN 0.525 nan 8.360 nan 0.000 0.420 314 M N -0.182 119.206 119.600 -0.353 0.000 2.721 314 M HA 0.612 5.086 4.480 -0.008 0.000 0.271 314 M C -1.513 174.672 176.300 -0.192 0.000 1.259 314 M CA -0.864 54.282 55.300 -0.257 0.000 0.835 314 M CB 2.803 35.243 32.600 -0.266 0.000 1.689 314 M HN 0.463 nan 8.290 nan 0.000 0.470 315 E N 1.232 121.409 120.200 -0.038 0.000 2.352 315 E HA 0.367 4.712 4.350 -0.008 0.000 0.280 315 E C -2.006 174.679 176.600 0.142 0.000 0.930 315 E CA -0.570 55.860 56.400 0.050 0.000 0.765 315 E CB 2.513 32.176 29.700 -0.061 0.000 1.219 315 E HN 0.833 nan 8.360 nan 0.000 0.434 316 D N 1.246 121.804 120.400 0.263 0.000 2.451 316 D HA 0.137 4.771 4.640 -0.008 0.000 0.259 316 D C 0.357 176.713 176.300 0.094 0.000 1.201 316 D CA -0.407 53.755 54.000 0.269 0.000 1.028 316 D CB 0.287 41.186 40.800 0.165 0.000 1.095 316 D HN 0.508 nan 8.370 nan 0.000 0.539 317 W N -0.785 120.614 121.300 0.165 0.000 2.961 317 W HA 0.171 4.827 4.660 -0.008 0.000 0.240 317 W C 1.457 178.001 176.519 0.042 0.000 1.305 317 W CA 0.042 57.399 57.345 0.020 0.000 1.465 317 W CB -0.029 29.379 29.460 -0.088 0.000 1.135 317 W HN 0.308 nan 8.180 nan 0.000 0.688 318 K N -0.870 119.663 120.400 0.223 0.000 2.360 318 K HA 0.273 4.588 4.320 -0.008 0.000 0.196 318 K C 1.448 178.104 176.600 0.094 0.000 1.049 318 K CA 0.683 57.059 56.287 0.147 0.000 1.049 318 K CB 0.771 33.346 32.500 0.125 0.000 0.881 318 K HN 0.062 nan 8.250 nan 0.000 0.542 319 G N 1.973 110.819 108.800 0.077 0.000 2.168 319 G HA2 -0.150 3.804 3.960 -0.008 0.000 0.197 319 G HA3 -0.150 3.804 3.960 -0.008 0.000 0.197 319 G C -0.557 174.381 174.900 0.063 0.000 0.997 319 G CA -0.411 44.716 45.100 0.045 0.000 0.658 319 G HN 0.182 nan 8.290 nan 0.000 0.513 320 D N 1.009 121.482 120.400 0.122 0.000 2.302 320 D HA 0.543 5.178 4.640 -0.008 0.000 0.248 320 D C 0.486 176.888 176.300 0.170 0.000 1.094 320 D CA 0.354 54.452 54.000 0.163 0.000 0.897 320 D CB 1.179 42.130 40.800 0.252 0.000 1.200 320 D HN 0.382 nan 8.370 nan 0.000 0.429 321 K N 0.314 120.730 120.400 0.027 0.000 2.318 321 K HA 0.675 4.990 4.320 -0.008 0.000 0.249 321 K C -0.550 175.840 176.600 -0.350 0.000 0.942 321 K CA -0.989 55.206 56.287 -0.153 0.000 0.808 321 K CB 2.501 34.917 32.500 -0.140 0.000 1.189 321 K HN 0.281 nan 8.250 nan 0.000 0.428 322 V N -1.796 117.748 119.914 -0.617 0.000 3.181 322 V HA 0.720 4.835 4.120 -0.008 0.000 0.308 322 V C -1.598 174.145 176.094 -0.586 0.000 1.214 322 V CA -1.060 60.816 62.300 -0.706 0.000 1.053 322 V CB 1.977 33.036 31.823 -1.274 0.000 1.069 322 V HN 0.924 nan 8.190 nan 0.000 0.441 323 K N 1.068 121.175 120.400 -0.489 0.000 2.551 323 K HA 0.901 5.215 4.320 -0.008 0.000 0.269 323 K C -1.320 175.069 176.600 -0.352 0.000 0.949 323 K CA -0.384 55.643 56.287 -0.433 0.000 0.849 323 K CB 2.386 34.674 32.500 -0.353 0.000 1.411 323 K HN 1.714 nan 8.250 nan 0.000 0.432 324 A N 2.460 125.079 122.820 -0.335 0.000 2.310 324 A HA 0.369 4.684 4.320 -0.008 0.000 0.304 324 A C -1.704 175.734 177.584 -0.242 0.000 1.231 324 A CA -0.612 51.322 52.037 -0.172 0.000 0.799 324 A CB 0.305 19.343 19.000 0.063 0.000 1.162 324 A HN 0.819 nan 8.150 nan 0.000 0.486 325 H N 1.402 120.197 119.070 -0.459 0.000 2.467 325 H HA 0.577 5.128 4.556 -0.008 0.000 0.326 325 H C -1.633 173.432 175.328 -0.438 0.000 1.094 325 H CA -0.397 55.447 56.048 -0.340 0.000 1.253 325 H CB 0.880 30.490 29.762 -0.255 0.000 1.439 325 H HN 0.633 nan 8.280 nan 0.000 0.479 326 Y N 2.861 123.358 120.300 0.329 0.000 2.338 326 Y HA 0.211 4.756 4.550 -0.009 0.000 0.328 326 Y C 1.180 177.169 175.900 0.149 0.000 0.965 326 Y CA -0.383 57.831 58.100 0.189 0.000 1.208 326 Y CB 2.041 40.571 38.460 0.117 0.000 1.132 326 Y HN 0.928 nan 8.280 nan 0.000 0.469 327 G N 2.306 111.154 108.800 0.079 0.000 2.442 327 G HA2 0.011 3.966 3.960 -0.008 0.000 0.219 327 G HA3 0.011 3.966 3.960 -0.008 0.000 0.219 327 G C 0.661 175.383 174.900 -0.296 0.000 1.141 327 G CA 0.773 45.736 45.100 -0.229 0.000 0.763 327 G HN 0.810 nan 8.290 nan 0.000 0.554 328 G N -0.986 107.772 108.800 -0.070 0.000 2.530 328 G HA2 0.516 4.471 3.960 -0.008 0.000 0.316 328 G HA3 0.516 4.471 3.960 -0.008 0.000 0.316 328 G C -1.904 173.088 174.900 0.154 0.000 1.298 328 G CA -0.634 44.448 45.100 -0.030 0.000 0.948 328 G HN 0.161 nan 8.290 nan 0.000 0.486 329 F N 2.516 122.440 119.950 -0.043 0.000 2.588 329 F HA 0.745 5.267 4.527 -0.009 0.000 0.318 329 F C -0.462 175.295 175.800 -0.071 0.000 1.155 329 F CA -1.009 56.952 58.000 -0.066 0.000 0.967 329 F CB 2.137 41.128 39.000 -0.015 0.000 1.236 329 F HN 0.684 nan 8.300 nan 0.000 0.455 330 T N 2.515 116.825 114.554 -0.407 0.000 2.916 330 T HA 0.800 5.145 4.350 -0.008 0.000 0.305 330 T C -1.801 172.592 174.700 -0.511 0.000 1.119 330 T CA -0.858 60.942 62.100 -0.500 0.000 1.008 330 T CB 1.589 70.334 68.868 -0.206 0.000 1.129 330 T HN 0.517 nan 8.240 nan 0.000 0.480 331 V N 2.926 122.598 119.914 -0.404 0.000 2.524 331 V HA 0.406 4.521 4.120 -0.008 0.000 0.297 331 V C -0.314 175.783 176.094 0.005 0.000 1.035 331 V CA -0.934 61.272 62.300 -0.158 0.000 0.867 331 V CB 1.655 33.423 31.823 -0.091 0.000 1.004 331 V HN 0.901 nan 8.190 nan 0.000 0.426 332 Q N 2.640 122.494 119.800 0.090 0.000 2.526 332 Q HA 0.257 4.592 4.340 -0.008 0.000 0.207 332 Q C 0.298 176.406 176.000 0.179 0.000 1.078 332 Q CA -0.160 55.707 55.803 0.107 0.000 1.041 332 Q CB 0.607 29.410 28.738 0.109 0.000 1.228 332 Q HN 0.954 nan 8.270 nan 0.000 0.603 333 N N -1.218 117.539 118.700 0.096 0.000 2.366 333 N HA -0.020 4.715 4.740 -0.008 0.000 0.277 333 N C 0.700 176.052 175.510 -0.263 0.000 1.275 333 N CA -0.273 52.809 53.050 0.053 0.000 0.964 333 N CB 0.398 38.908 38.487 0.038 0.000 1.167 333 N HN 0.583 nan 8.380 nan 0.000 0.568 334 E N -0.811 119.131 120.200 -0.429 0.000 2.070 334 E HA -0.249 4.096 4.350 -0.008 0.000 0.197 334 E C 1.655 178.086 176.600 -0.282 0.000 1.004 334 E CA 1.602 57.595 56.400 -0.679 0.000 0.805 334 E CB -0.405 29.186 29.700 -0.182 0.000 0.744 334 E HN 0.692 nan 8.360 nan 0.000 0.451 335 A N 0.703 123.441 122.820 -0.136 0.000 2.131 335 A HA -0.131 4.184 4.320 -0.008 0.000 0.220 335 A C 1.459 178.989 177.584 -0.089 0.000 1.158 335 A CA 1.061 53.046 52.037 -0.086 0.000 0.665 335 A CB -0.123 18.850 19.000 -0.045 0.000 0.795 335 A HN 0.203 nan 8.150 nan 0.000 0.460 336 N N -0.540 118.112 118.700 -0.080 0.000 2.328 336 N HA 0.134 4.869 4.740 -0.008 0.000 0.247 336 N C -0.613 174.918 175.510 0.035 0.000 1.165 336 N CA -0.030 53.016 53.050 -0.007 0.000 0.873 336 N CB 0.495 39.028 38.487 0.077 0.000 1.125 336 N HN 0.315 nan 8.380 nan 0.000 0.513 337 K N 0.191 120.550 120.400 -0.068 0.000 3.012 337 K HA -0.239 4.076 4.320 -0.008 0.000 0.259 337 K C -0.837 176.030 176.600 0.446 0.000 0.989 337 K CA 0.294 56.655 56.287 0.123 0.000 0.728 337 K CB -1.944 30.502 32.500 -0.091 0.000 1.260 337 K HN 0.278 nan 8.250 nan 0.000 0.480 338 Y N -1.902 118.632 120.300 0.390 0.000 3.225 338 Y HA -0.331 4.214 4.550 -0.009 0.000 0.211 338 Y C 0.896 177.118 175.900 0.537 0.000 1.223 338 Y CA 1.241 59.569 58.100 0.381 0.000 1.284 338 Y CB -2.139 36.483 38.460 0.271 0.000 1.367 338 Y HN 0.500 nan 8.280 nan 0.000 0.566 339 Q N 0.700 120.830 119.800 0.550 0.000 2.315 339 Q HA 0.289 4.624 4.340 -0.008 0.000 0.289 339 Q C 0.285 176.338 176.000 0.089 0.000 1.044 339 Q CA 0.097 56.139 55.803 0.397 0.000 0.920 339 Q CB 0.535 29.476 28.738 0.337 0.000 1.214 339 Q HN 0.608 nan 8.270 nan 0.000 0.392 340 I N 1.781 122.237 120.570 -0.190 0.000 2.707 340 I HA 0.481 4.646 4.170 -0.008 0.000 0.309 340 I C -1.012 174.941 176.117 -0.273 0.000 1.001 340 I CA -0.283 60.752 61.300 -0.441 0.000 1.129 340 I CB 1.868 39.175 38.000 -1.155 0.000 1.308 340 I HN 0.615 nan 8.210 nan 0.000 0.466 341 S N 5.829 121.411 115.700 -0.197 0.000 2.562 341 S HA 0.694 5.158 4.470 -0.008 0.000 0.274 341 S C -1.344 173.226 174.600 -0.051 0.000 1.160 341 S CA -0.472 57.654 58.200 -0.122 0.000 0.933 341 S CB 1.242 64.389 63.200 -0.089 0.000 1.100 341 S HN 0.681 nan 8.310 nan 0.000 0.468 342 V N 1.908 121.771 119.914 -0.085 0.000 3.114 342 V HA 0.974 5.089 4.120 -0.008 0.000 0.308 342 V C -0.999 175.101 176.094 0.012 0.000 1.168 342 V CA -0.986 61.272 62.300 -0.070 0.000 1.015 342 V CB 1.521 33.097 31.823 -0.411 0.000 1.050 342 V HN 1.147 nan 8.190 nan 0.000 0.433 343 N N -0.560 118.217 118.700 0.128 0.000 3.227 343 N HA 0.436 5.171 4.740 -0.008 0.000 0.241 343 N C -1.292 174.336 175.510 0.196 0.000 1.480 343 N CA -0.771 52.372 53.050 0.156 0.000 0.886 343 N CB 0.923 39.443 38.487 0.055 0.000 1.406 343 N HN 0.847 nan 8.380 nan 0.000 0.514 344 K N -0.993 119.488 120.400 0.135 0.000 3.619 344 K HA -0.269 4.046 4.320 -0.008 0.000 0.275 344 K C -1.276 175.374 176.600 0.083 0.000 0.993 344 K CA 0.322 56.648 56.287 0.066 0.000 0.787 344 K CB -1.708 30.761 32.500 -0.053 0.000 1.431 344 K HN 0.565 nan 8.250 nan 0.000 0.451 345 Y N 2.191 122.488 120.300 -0.004 0.000 2.299 345 Y HA 0.371 4.915 4.550 -0.009 0.000 0.335 345 Y C 0.475 176.288 175.900 -0.145 0.000 1.287 345 Y CA 0.040 58.041 58.100 -0.165 0.000 1.424 345 Y CB 0.862 39.251 38.460 -0.117 0.000 1.326 345 Y HN 0.423 nan 8.280 nan 0.000 0.567 346 R N 2.159 121.785 120.500 -1.457 0.000 3.329 346 R HA 0.586 4.921 4.340 -0.008 0.000 0.251 346 R C -1.315 174.334 176.300 -1.085 0.000 1.023 346 R CA -0.277 55.168 56.100 -1.092 0.000 1.009 346 R CB 0.525 30.546 30.300 -0.465 0.000 1.250 346 R HN 1.339 nan 8.270 nan 0.000 0.518 347 G N 0.216 108.588 108.800 -0.713 0.000 2.356 347 G HA2 0.218 4.173 3.960 -0.008 0.000 0.288 347 G HA3 0.218 4.173 3.960 -0.008 0.000 0.288 347 G C -0.091 174.705 174.900 -0.174 0.000 1.302 347 G CA -0.187 44.681 45.100 -0.387 0.000 0.887 347 G HN 1.039 nan 8.290 nan 0.000 0.521 348 T N -2.636 111.827 114.554 -0.152 0.000 3.044 348 T HA 0.555 4.899 4.350 -0.008 0.000 0.260 348 T C 1.925 176.535 174.700 -0.150 0.000 1.019 348 T CA 1.429 63.461 62.100 -0.114 0.000 0.921 348 T CB 0.901 69.671 68.868 -0.164 0.000 1.053 348 T HN 1.595 nan 8.240 nan 0.000 0.533 349 A N 1.388 124.117 122.820 -0.152 0.000 2.072 349 A HA 0.662 4.977 4.320 -0.008 0.000 0.216 349 A C 1.441 179.238 177.584 0.356 0.000 1.156 349 A CA 0.439 52.367 52.037 -0.181 0.000 0.701 349 A CB -0.709 17.991 19.000 -0.501 0.000 0.816 349 A HN 1.506 nan 8.150 nan 0.000 0.458 350 G N -0.687 108.372 108.800 0.431 0.000 2.906 350 G HA2 -0.147 3.808 3.960 -0.008 0.000 0.686 350 G HA3 -0.147 3.808 3.960 -0.008 0.000 0.686 350 G C -0.395 174.645 174.900 0.233 0.000 1.170 350 G CA -0.167 45.148 45.100 0.358 0.000 0.775 350 G HN 0.503 nan 8.290 nan 0.000 0.630 351 N N 1.202 119.683 118.700 -0.365 0.000 3.193 351 N HA 0.382 5.116 4.740 -0.008 0.000 0.312 351 N C 1.840 177.231 175.510 -0.199 0.000 1.261 351 N CA 0.582 53.223 53.050 -0.681 0.000 1.208 351 N CB -0.113 37.680 38.487 -1.157 0.000 1.471 351 N HN 0.913 nan 8.380 nan 0.000 0.548 352 A N 1.790 124.528 122.820 -0.136 0.000 1.972 352 A HA -0.111 4.204 4.320 -0.008 0.000 0.219 352 A C 1.967 179.489 177.584 -0.102 0.000 1.169 352 A CA 0.834 52.680 52.037 -0.318 0.000 0.635 352 A CB -0.227 18.191 19.000 -0.972 0.000 0.810 352 A HN 0.594 nan 8.150 nan 0.000 0.446 353 L N -1.615 119.649 121.223 0.069 0.000 2.093 353 L HA -0.139 4.196 4.340 -0.008 0.000 0.208 353 L C 2.756 179.637 176.870 0.018 0.000 1.085 353 L CA 1.374 56.292 54.840 0.130 0.000 0.755 353 L CB -0.452 41.597 42.059 -0.017 0.000 0.904 353 L HN 0.437 nan 8.230 nan 0.000 0.435 354 M N -1.122 118.490 119.600 0.019 0.000 2.412 354 M HA -0.028 4.446 4.480 -0.008 0.000 0.263 354 M C 1.053 177.318 176.300 -0.058 0.000 1.122 354 M CA 1.045 56.336 55.300 -0.015 0.000 1.179 354 M CB -0.031 32.596 32.600 0.044 0.000 1.335 354 M HN 0.077 nan 8.290 nan 0.000 0.465 355 D N 0.359 120.710 120.400 -0.083 0.000 2.349 355 D HA 0.241 4.876 4.640 -0.008 0.000 0.214 355 D C 0.934 177.170 176.300 -0.107 0.000 1.063 355 D CA 0.584 54.530 54.000 -0.090 0.000 0.847 355 D CB 0.253 40.998 40.800 -0.093 0.000 0.933 355 D HN 0.409 nan 8.370 nan 0.000 0.513 356 G N 1.120 109.839 108.800 -0.134 0.000 2.855 356 G HA2 -0.093 3.862 3.960 -0.008 0.000 0.352 356 G HA3 -0.093 3.862 3.960 -0.008 0.000 0.352 356 G C 0.123 174.937 174.900 -0.144 0.000 1.415 356 G CA -0.501 44.502 45.100 -0.162 0.000 0.871 356 G HN 0.459 nan 8.290 nan 0.000 0.543 357 A N 0.188 122.920 122.820 -0.146 0.000 2.537 357 A HA 0.543 4.858 4.320 -0.008 0.000 0.260 357 A C 1.805 179.338 177.584 -0.084 0.000 1.082 357 A CA 1.343 53.308 52.037 -0.120 0.000 0.765 357 A CB -0.124 18.800 19.000 -0.127 0.000 1.019 357 A HN 2.373 nan 8.150 nan 0.000 0.507 358 S N 1.938 117.603 115.700 -0.058 0.000 2.584 358 S HA -0.172 4.293 4.470 -0.008 0.000 0.240 358 S C 1.093 175.678 174.600 -0.025 0.000 0.975 358 S CA 1.338 59.518 58.200 -0.033 0.000 0.949 358 S CB -0.288 62.908 63.200 -0.006 0.000 0.761 358 S HN 0.817 nan 8.310 nan 0.000 0.536 359 Q N 0.269 120.049 119.800 -0.033 0.000 2.408 359 Q HA 0.390 4.724 4.340 -0.008 0.000 0.205 359 Q C 0.447 176.425 176.000 -0.038 0.000 0.919 359 Q CA 0.193 55.980 55.803 -0.027 0.000 0.932 359 Q CB 0.082 28.805 28.738 -0.025 0.000 1.058 359 Q HN 0.540 nan 8.270 nan 0.000 0.517 360 L N 0.119 121.310 121.223 -0.054 0.000 2.440 360 L HA 0.469 4.804 4.340 -0.008 0.000 0.262 360 L C 0.026 176.867 176.870 -0.050 0.000 1.072 360 L CA -0.800 54.004 54.840 -0.059 0.000 0.798 360 L CB 0.644 42.654 42.059 -0.082 0.000 1.307 360 L HN 0.120 nan 8.230 nan 0.000 0.475 361 M N -0.349 119.222 119.600 -0.048 0.000 2.518 361 M HA 0.351 4.825 4.480 -0.008 0.000 0.300 361 M C 0.616 176.891 176.300 -0.042 0.000 1.175 361 M CA -0.289 54.987 55.300 -0.040 0.000 0.890 361 M CB 1.322 33.903 32.600 -0.031 0.000 1.710 361 M HN 0.808 nan 8.290 nan 0.000 0.453 362 G N 2.039 110.817 108.800 -0.036 0.000 2.698 362 G HA2 -0.359 3.596 3.960 -0.008 0.000 0.346 362 G HA3 -0.359 3.596 3.960 -0.008 0.000 0.346 362 G C 0.911 175.785 174.900 -0.042 0.000 1.287 362 G CA 1.301 46.380 45.100 -0.035 0.000 0.990 362 G HN 0.893 nan 8.290 nan 0.000 0.545 363 E N 0.171 120.348 120.200 -0.038 0.000 2.086 363 E HA -0.280 4.065 4.350 -0.008 0.000 0.200 363 E C 2.453 179.017 176.600 -0.059 0.000 1.012 363 E CA 1.880 58.255 56.400 -0.042 0.000 0.812 363 E CB -0.233 29.448 29.700 -0.033 0.000 0.743 363 E HN 0.499 nan 8.360 nan 0.000 0.453 364 N N 0.481 119.143 118.700 -0.064 0.000 2.061 364 N HA -0.222 4.513 4.740 -0.008 0.000 0.193 364 N C 1.849 177.299 175.510 -0.101 0.000 1.030 364 N CA 1.480 54.479 53.050 -0.085 0.000 0.856 364 N CB -0.556 37.884 38.487 -0.079 0.000 1.023 364 N HN 0.232 nan 8.380 nan 0.000 0.424 365 R N 0.361 120.808 120.500 -0.087 0.000 2.081 365 R HA -0.050 4.285 4.340 -0.008 0.000 0.235 365 R C 1.667 177.903 176.300 -0.107 0.000 1.131 365 R CA 1.577 57.619 56.100 -0.097 0.000 0.960 365 R CB -0.391 29.863 30.300 -0.077 0.000 0.856 365 R HN 0.118 nan 8.270 nan 0.000 0.436 366 T N 1.920 116.421 114.554 -0.088 0.000 2.833 366 T HA -0.161 4.184 4.350 -0.008 0.000 0.269 366 T C 1.598 176.237 174.700 -0.102 0.000 1.054 366 T CA 1.796 63.844 62.100 -0.086 0.000 1.135 366 T CB -0.149 68.682 68.868 -0.061 0.000 0.869 366 T HN 0.493 nan 8.240 nan 0.000 0.466 367 M N 1.224 120.760 119.600 -0.107 0.000 2.659 367 M HA 0.136 4.611 4.480 -0.008 0.000 0.243 367 M C 1.515 177.722 176.300 -0.156 0.000 1.111 367 M CA 0.943 56.173 55.300 -0.116 0.000 1.070 367 M CB -0.550 31.978 32.600 -0.120 0.000 1.525 367 M HN 0.096 nan 8.290 nan 0.000 0.517 368 T N -1.754 112.686 114.554 -0.190 0.000 3.134 368 T HA 0.436 4.780 4.350 -0.008 0.000 0.260 368 T C 0.330 174.784 174.700 -0.410 0.000 1.027 368 T CA -0.497 61.447 62.100 -0.259 0.000 0.913 368 T CB -0.323 68.409 68.868 -0.226 0.000 1.046 368 T HN 0.382 nan 8.240 nan 0.000 0.553 369 I N 2.365 122.744 120.570 -0.318 0.000 2.395 369 I HA 0.270 4.435 4.170 -0.008 0.000 0.289 369 I C 1.360 177.262 176.117 -0.358 0.000 1.023 369 I CA -0.828 60.286 61.300 -0.310 0.000 1.350 369 I CB 0.953 38.856 38.000 -0.162 0.000 1.409 369 I HN 0.244 nan 8.210 nan 0.000 0.507 370 H N 3.140 122.201 119.070 -0.014 0.000 2.486 370 H HA 0.058 4.609 4.556 -0.009 0.000 0.287 370 H C 0.750 176.006 175.328 -0.120 0.000 1.010 370 H CA 0.095 56.131 56.048 -0.021 0.000 1.324 370 H CB 0.008 29.785 29.762 0.025 0.000 1.446 370 H HN 0.518 nan 8.280 nan 0.000 0.537 371 N N 1.202 119.872 118.700 -0.051 0.000 2.301 371 N HA -0.091 4.644 4.740 -0.008 0.000 0.267 371 N C 1.275 176.705 175.510 -0.134 0.000 1.304 371 N CA 1.436 54.413 53.050 -0.122 0.000 0.851 371 N CB 0.221 38.648 38.487 -0.100 0.000 1.070 371 N HN 0.676 nan 8.380 nan 0.000 0.483 372 G N 2.841 111.533 108.800 -0.180 0.000 2.217 372 G HA2 -0.247 3.707 3.960 -0.008 0.000 0.246 372 G HA3 -0.247 3.707 3.960 -0.008 0.000 0.246 372 G C 0.377 175.094 174.900 -0.305 0.000 0.990 372 G CA 0.221 45.195 45.100 -0.210 0.000 0.627 372 G HN 0.533 nan 8.290 nan 0.000 0.522 373 M N 0.320 119.800 119.600 -0.200 0.000 2.232 373 M HA 0.583 5.058 4.480 -0.008 0.000 0.321 373 M C 0.725 177.001 176.300 -0.039 0.000 1.101 373 M CA -0.397 54.822 55.300 -0.135 0.000 1.181 373 M CB -0.340 32.316 32.600 0.093 0.000 1.432 373 M HN 0.023 nan 8.290 nan 0.000 0.457 374 F N 0.094 120.230 119.950 0.310 0.000 2.375 374 F HA 0.443 4.964 4.527 -0.009 0.000 0.317 374 F C 0.046 176.169 175.800 0.537 0.000 1.124 374 F CA -0.702 57.556 58.000 0.430 0.000 1.050 374 F CB 0.375 39.560 39.000 0.307 0.000 1.314 374 F HN 0.305 nan 8.300 nan 0.000 0.511 375 F N 0.475 120.797 119.950 0.619 0.000 2.394 375 F HA 0.538 5.060 4.527 -0.009 0.000 0.340 375 F C -0.085 175.920 175.800 0.342 0.000 1.105 375 F CA -0.003 58.103 58.000 0.177 0.000 1.124 375 F CB 0.811 39.799 39.000 -0.020 0.000 1.145 375 F HN 0.274 nan 8.300 nan 0.000 0.505 376 S N 1.859 117.474 115.700 -0.143 0.000 2.570 376 S HA 0.736 5.201 4.470 -0.008 0.000 0.286 376 S C -0.824 173.779 174.600 0.006 0.000 1.099 376 S CA -0.785 57.517 58.200 0.170 0.000 0.913 376 S CB 1.997 65.341 63.200 0.240 0.000 1.085 376 S HN 0.734 nan 8.310 nan 0.000 0.480 377 T N -0.847 113.857 114.554 0.250 0.000 2.903 377 T HA 0.422 4.767 4.350 -0.008 0.000 0.299 377 T C 0.538 175.359 174.700 0.201 0.000 1.093 377 T CA -0.868 61.343 62.100 0.185 0.000 1.002 377 T CB 0.548 69.584 68.868 0.279 0.000 1.127 377 T HN 0.677 nan 8.240 nan 0.000 0.488 378 Y N 0.971 121.379 120.300 0.180 0.000 2.538 378 Y HA -0.038 4.508 4.550 -0.007 0.000 0.287 378 Y C 1.052 177.025 175.900 0.122 0.000 1.157 378 Y CA 1.414 59.598 58.100 0.140 0.000 1.338 378 Y CB -0.677 37.860 38.460 0.128 0.000 0.970 378 Y HN 0.695 nan 8.280 nan 0.000 0.564 379 D N -0.470 119.860 120.400 -0.117 0.000 2.479 379 D HA 0.175 4.810 4.640 -0.008 0.000 0.218 379 D C -0.193 176.096 176.300 -0.018 0.000 1.177 379 D CA -0.284 53.672 54.000 -0.074 0.000 0.830 379 D CB 0.044 40.711 40.800 -0.222 0.000 1.014 379 D HN 0.266 nan 8.370 nan 0.000 0.503 380 R N 1.117 121.640 120.500 0.038 0.000 2.921 380 R HA 0.195 4.530 4.340 -0.008 0.000 0.269 380 R C -1.944 174.383 176.300 0.047 0.000 1.696 380 R CA -0.396 55.682 56.100 -0.035 0.000 1.161 380 R CB 0.288 30.505 30.300 -0.139 0.000 1.337 380 R HN -0.152 nan 8.270 nan 0.000 0.496 381 D N 1.593 122.010 120.400 0.028 0.000 2.325 381 D HA 0.197 4.832 4.640 -0.008 0.000 0.251 381 D C -0.382 175.965 176.300 0.077 0.000 1.196 381 D CA 0.227 54.275 54.000 0.079 0.000 0.866 381 D CB 0.795 41.627 40.800 0.053 0.000 1.101 381 D HN 0.441 nan 8.370 nan 0.000 0.476 382 N N 2.963 121.763 118.700 0.167 0.000 2.307 382 N HA 0.068 4.803 4.740 -0.008 0.000 0.248 382 N C -0.937 174.767 175.510 0.323 0.000 1.322 382 N CA -0.372 52.803 53.050 0.208 0.000 0.861 382 N CB 0.429 39.058 38.487 0.235 0.000 1.303 382 N HN 0.548 nan 8.380 nan 0.000 0.498 383 D N -1.018 119.555 120.400 0.289 0.000 2.383 383 D HA 0.259 4.894 4.640 -0.008 0.000 0.248 383 D C 1.139 177.615 176.300 0.293 0.000 1.170 383 D CA -0.469 53.725 54.000 0.323 0.000 0.977 383 D CB 0.534 41.541 40.800 0.346 0.000 1.120 383 D HN -0.025 nan 8.370 nan 0.000 0.481 384 G N -0.330 108.631 108.800 0.268 0.000 3.741 384 G HA2 0.218 4.173 3.960 -0.008 0.000 0.263 384 G HA3 0.218 4.173 3.960 -0.008 0.000 0.263 384 G C -1.284 173.780 174.900 0.273 0.000 1.175 384 G CA -0.713 44.518 45.100 0.218 0.000 1.642 384 G HN 0.376 nan 8.290 nan 0.000 0.644 385 W N 2.104 123.445 121.300 0.067 0.000 2.591 385 W HA 0.515 5.169 4.660 -0.009 0.000 0.311 385 W C -1.014 175.525 176.519 0.035 0.000 1.003 385 W CA -2.111 55.258 57.345 0.039 0.000 1.332 385 W CB 0.509 29.985 29.460 0.028 0.000 1.272 385 W HN -0.073 nan 8.180 nan 0.000 0.412 386 L N 7.213 128.550 121.223 0.190 0.000 2.325 386 L HA 0.494 4.829 4.340 -0.008 0.000 0.284 386 L C 0.885 177.682 176.870 -0.121 0.000 1.089 386 L CA 0.169 55.023 54.840 0.024 0.000 0.836 386 L CB 0.156 42.250 42.059 0.059 0.000 1.184 386 L HN 0.434 nan 8.230 nan 0.000 0.444 387 T N -1.770 112.648 114.554 -0.226 0.000 2.754 387 T HA 0.409 4.754 4.350 -0.008 0.000 0.296 387 T C 0.334 174.918 174.700 -0.193 0.000 1.205 387 T CA -0.568 61.358 62.100 -0.289 0.000 1.009 387 T CB 1.844 70.357 68.868 -0.591 0.000 1.368 387 T HN 0.257 nan 8.240 nan 0.000 0.509 388 S N -0.750 114.848 115.700 -0.170 0.000 2.575 388 S HA 0.232 4.697 4.470 -0.008 0.000 0.230 388 S C 0.287 174.815 174.600 -0.120 0.000 1.062 388 S CA -0.153 57.978 58.200 -0.115 0.000 0.913 388 S CB 0.014 63.167 63.200 -0.078 0.000 0.837 388 S HN 0.848 nan 8.310 nan 0.000 0.487 389 D N 3.825 124.134 120.400 -0.153 0.000 2.346 389 D HA 0.112 4.747 4.640 -0.008 0.000 0.260 389 D C -1.616 174.592 176.300 -0.153 0.000 1.252 389 D CA -1.718 52.202 54.000 -0.134 0.000 0.895 389 D CB 1.275 41.992 40.800 -0.138 0.000 1.097 389 D HN 0.083 nan 8.370 nan 0.000 0.489 390 P HA -0.127 nan 4.420 nan 0.000 0.227 390 P C 0.713 177.963 177.300 -0.084 0.000 1.145 390 P CA 0.696 63.747 63.100 -0.082 0.000 0.769 390 P CB 0.315 31.990 31.700 -0.043 0.000 0.769 391 R N -0.218 120.220 120.500 -0.104 0.000 2.334 391 R HA 0.151 4.486 4.340 -0.008 0.000 0.212 391 R C 0.939 177.149 176.300 -0.151 0.000 0.897 391 R CA 0.039 56.078 56.100 -0.101 0.000 1.056 391 R CB 0.270 30.530 30.300 -0.066 0.000 1.046 391 R HN 0.207 nan 8.270 nan 0.000 0.513 392 K N 1.830 122.065 120.400 -0.274 0.000 3.001 392 K HA 0.126 4.441 4.320 -0.008 0.000 0.257 392 K C -0.413 175.795 176.600 -0.653 0.000 1.290 392 K CA 0.144 56.101 56.287 -0.551 0.000 1.252 392 K CB 0.437 32.393 32.500 -0.907 0.000 1.656 392 K HN 0.071 nan 8.250 nan 0.000 0.351 393 Q N -0.105 119.627 119.800 -0.114 0.000 2.331 393 Q HA 0.163 4.497 4.340 -0.008 0.000 0.267 393 Q C 0.568 176.698 176.000 0.218 0.000 1.006 393 Q CA -0.641 55.213 55.803 0.085 0.000 0.818 393 Q CB 1.685 30.448 28.738 0.042 0.000 1.276 393 Q HN 0.335 nan 8.270 nan 0.000 0.450 394 c N 0.755 119.523 118.600 0.280 0.000 2.376 394 c HA -0.218 4.346 4.570 -0.008 0.000 0.275 394 c C 2.748 176.601 174.090 -0.395 0.000 1.200 394 c CA 1.709 57.955 56.329 -0.139 0.000 1.756 394 c CB -0.562 41.739 42.510 -0.348 0.000 2.050 394 c HN 0.992 nan 8.230 nan 0.000 0.460 395 S N -0.178 115.450 115.700 -0.120 0.000 2.383 395 S HA -0.183 4.282 4.470 -0.008 0.000 0.229 395 S C 1.895 176.586 174.600 0.152 0.000 1.030 395 S CA 1.579 59.876 58.200 0.161 0.000 1.002 395 S CB -0.221 63.172 63.200 0.322 0.000 0.829 395 S HN 0.668 nan 8.310 nan 0.000 0.467 396 K N 0.403 120.866 120.400 0.106 0.000 2.025 396 K HA -0.048 4.267 4.320 -0.008 0.000 0.207 396 K C 2.260 178.836 176.600 -0.039 0.000 1.049 396 K CA 1.602 57.917 56.287 0.047 0.000 0.933 396 K CB -0.144 32.344 32.500 -0.020 0.000 0.714 396 K HN 0.519 nan 8.250 nan 0.000 0.438 397 E N 0.591 120.752 120.200 -0.065 0.000 2.076 397 E HA -0.111 4.234 4.350 -0.008 0.000 0.190 397 E C 0.786 177.486 176.600 0.165 0.000 0.979 397 E CA 0.819 57.213 56.400 -0.010 0.000 0.807 397 E CB 0.105 29.827 29.700 0.037 0.000 0.761 397 E HN 0.249 nan 8.360 nan 0.000 0.454 398 D N 0.101 120.537 120.400 0.060 0.000 2.342 398 D HA 0.091 4.726 4.640 -0.008 0.000 0.221 398 D C 0.297 176.699 176.300 0.169 0.000 1.101 398 D CA 0.230 54.297 54.000 0.111 0.000 0.837 398 D CB 0.273 41.093 40.800 0.032 0.000 0.938 398 D HN 0.152 nan 8.370 nan 0.000 0.508 399 G N 0.786 109.698 108.800 0.186 0.000 2.196 399 G HA2 0.077 4.032 3.960 -0.008 0.000 0.261 399 G HA3 0.077 4.032 3.960 -0.008 0.000 0.261 399 G C 0.524 175.566 174.900 0.236 0.000 0.832 399 G CA 0.512 45.734 45.100 0.203 0.000 1.246 399 G HN 0.619 nan 8.290 nan 0.000 0.383 400 G N -0.806 108.174 108.800 0.298 0.000 2.377 400 G HA2 0.688 4.643 3.960 -0.008 0.000 0.297 400 G HA3 0.688 4.643 3.960 -0.008 0.000 0.297 400 G C -0.081 174.866 174.900 0.078 0.000 1.547 400 G CA 0.055 45.311 45.100 0.260 0.000 0.833 400 G HN 1.498 nan 8.290 nan 0.000 0.583 401 G N -0.424 108.198 108.800 -0.296 0.000 2.320 401 G HA2 0.566 4.521 3.960 -0.008 0.000 0.300 401 G HA3 0.566 4.521 3.960 -0.008 0.000 0.300 401 G C -0.492 173.647 174.900 -1.268 0.000 1.126 401 G CA -0.354 44.069 45.100 -1.127 0.000 0.896 401 G HN 0.751 nan 8.290 nan 0.000 0.436 402 W N 2.933 123.006 121.300 -2.045 0.000 2.874 402 W HA 0.381 5.036 4.660 -0.008 0.000 0.403 402 W C -1.253 174.261 176.519 -1.676 0.000 1.144 402 W CA -1.255 54.956 57.345 -1.889 0.000 1.175 402 W CB 1.336 29.852 29.460 -1.575 0.000 1.483 402 W HN 0.383 nan 8.180 nan 0.000 0.591 403 W N 4.026 124.495 121.300 -1.386 0.000 1.828 403 W HA 0.207 4.863 4.660 -0.007 0.000 0.369 403 W C -0.966 175.406 176.519 -0.245 0.000 0.764 403 W CA -0.597 56.343 57.345 -0.675 0.000 1.660 403 W CB -0.853 28.236 29.460 -0.617 0.000 1.843 403 W HN 0.045 nan 8.180 nan 0.000 0.286 404 Y N 1.699 122.106 120.300 0.178 0.000 2.411 404 Y HA -0.050 4.495 4.550 -0.009 0.000 0.333 404 Y C 1.339 177.390 175.900 0.250 0.000 1.186 404 Y CA 0.760 59.055 58.100 0.325 0.000 1.381 404 Y CB 0.486 39.088 38.460 0.237 0.000 1.273 404 Y HN 0.202 nan 8.280 nan 0.000 0.546 405 N N 1.623 120.558 118.700 0.392 0.000 2.784 405 N HA 0.147 4.881 4.740 -0.008 0.000 0.227 405 N C -0.329 175.249 175.510 0.113 0.000 1.109 405 N CA 0.380 53.538 53.050 0.178 0.000 1.184 405 N CB 0.448 38.950 38.487 0.025 0.000 1.554 405 N HN 0.668 nan 8.380 nan 0.000 0.589 406 R N 0.086 120.570 120.500 -0.027 0.000 2.714 406 R HA 0.324 4.659 4.340 -0.008 0.000 0.214 406 R C -0.778 175.316 176.300 -0.343 0.000 1.474 406 R CA -0.183 55.778 56.100 -0.233 0.000 1.435 406 R CB -0.654 29.521 30.300 -0.207 0.000 1.517 406 R HN 0.372 nan 8.270 nan 0.000 0.748 407 c N -0.025 118.399 118.600 -0.292 0.000 2.426 407 c HA 0.382 4.947 4.570 -0.008 0.000 0.436 407 c C 0.322 174.547 174.090 0.225 0.000 1.380 407 c CA 0.219 56.487 56.329 -0.102 0.000 2.446 407 c CB 0.341 42.722 42.510 -0.215 0.000 2.794 407 c HN 0.780 nan 8.230 nan 0.000 0.559 408 H N -2.133 117.000 119.070 0.105 0.000 3.003 408 H HA 0.522 5.072 4.556 -0.009 0.000 0.327 408 H C -0.357 175.031 175.328 0.100 0.000 1.353 408 H CA 0.230 56.464 56.048 0.309 0.000 1.142 408 H CB 1.256 31.349 29.762 0.551 0.000 1.864 408 H HN -0.039 nan 8.280 nan 0.000 0.529 409 A N 0.876 123.934 122.820 0.397 0.000 2.211 409 A HA 0.650 4.965 4.320 -0.008 0.000 0.208 409 A C 0.498 178.209 177.584 0.212 0.000 1.250 409 A CA 0.590 52.694 52.037 0.112 0.000 0.935 409 A CB 0.288 19.240 19.000 -0.081 0.000 0.982 409 A HN 0.994 nan 8.150 nan 0.000 0.490 410 A N 0.144 123.213 122.820 0.415 0.000 2.381 410 A HA 0.638 4.953 4.320 -0.008 0.000 0.299 410 A C -1.033 176.273 177.584 -0.462 0.000 1.049 410 A CA -0.478 51.525 52.037 -0.056 0.000 0.715 410 A CB 0.650 19.447 19.000 -0.337 0.000 1.222 410 A HN 0.088 nan 8.150 nan 0.000 0.428 411 N N 2.890 121.199 118.700 -0.652 0.000 2.813 411 N HA 0.399 5.134 4.740 -0.008 0.000 0.282 411 N C -2.385 172.712 175.510 -0.689 0.000 1.748 411 N CA -1.919 50.560 53.050 -0.952 0.000 0.860 411 N CB 1.266 39.158 38.487 -0.992 0.000 1.204 411 N HN 0.221 nan 8.380 nan 0.000 0.490 412 P HA -0.002 nan 4.420 nan 0.000 0.220 412 P C 0.031 177.039 177.300 -0.486 0.000 1.148 412 P CA 0.987 63.762 63.100 -0.542 0.000 0.803 412 P CB 0.302 31.677 31.700 -0.542 0.000 0.782 413 N N -0.901 117.460 118.700 -0.566 0.000 2.279 413 N HA 0.126 4.861 4.740 -0.008 0.000 0.226 413 N C 0.998 176.387 175.510 -0.202 0.000 1.126 413 N CA 0.126 52.958 53.050 -0.362 0.000 0.846 413 N CB -0.058 38.382 38.487 -0.077 0.000 1.050 413 N HN 0.063 nan 8.380 nan 0.000 0.502 414 G N 0.171 108.833 108.800 -0.229 0.000 2.525 414 G HA2 0.150 4.105 3.960 -0.008 0.000 0.276 414 G HA3 0.150 4.105 3.960 -0.008 0.000 0.276 414 G C 0.242 175.119 174.900 -0.038 0.000 1.388 414 G CA -0.515 44.533 45.100 -0.086 0.000 1.050 414 G HN 0.102 nan 8.290 nan 0.000 0.520 415 R N -0.799 119.689 120.500 -0.019 0.000 2.340 415 R HA 0.065 4.400 4.340 -0.008 0.000 0.300 415 R C -1.108 175.112 176.300 -0.134 0.000 1.069 415 R CA -0.412 55.636 56.100 -0.087 0.000 0.984 415 R CB 0.948 31.117 30.300 -0.218 0.000 1.003 415 R HN 0.510 nan 8.270 nan 0.000 0.459 416 Y N 3.534 123.730 120.300 -0.174 0.000 2.594 416 Y HA 0.053 4.597 4.550 -0.010 0.000 0.344 416 Y C -0.602 175.238 175.900 -0.101 0.000 1.185 416 Y CA -0.233 57.822 58.100 -0.076 0.000 1.565 416 Y CB -0.287 38.189 38.460 0.027 0.000 1.415 416 Y HN 0.396 nan 8.280 nan 0.000 0.488 417 Y N 4.429 124.561 120.300 -0.279 0.000 2.496 417 Y HA -0.064 4.481 4.550 -0.009 0.000 0.334 417 Y C 0.468 176.169 175.900 -0.332 0.000 1.080 417 Y CA -0.215 57.727 58.100 -0.263 0.000 1.355 417 Y CB 0.258 38.467 38.460 -0.417 0.000 1.193 417 Y HN 0.569 nan 8.280 nan 0.000 0.523 418 W N 4.220 125.417 121.300 -0.171 0.000 2.216 418 W HA 0.325 4.981 4.660 -0.007 0.000 0.326 418 W C 0.789 176.816 176.519 -0.820 0.000 1.319 418 W CA 1.166 58.297 57.345 -0.358 0.000 1.213 418 W CB 0.948 30.347 29.460 -0.102 0.000 1.171 418 W HN 0.833 nan 8.180 nan 0.000 0.557 419 G N 2.405 109.834 108.800 -2.284 0.000 2.420 419 G HA2 -0.191 3.764 3.960 -0.008 0.000 0.221 419 G HA3 -0.191 3.764 3.960 -0.008 0.000 0.221 419 G C 0.869 174.573 174.900 -1.993 0.000 1.117 419 G CA 0.867 44.956 45.100 -1.685 0.000 0.657 419 G HN 1.789 nan 8.290 nan 0.000 0.512 420 G N -0.809 107.030 108.800 -1.602 0.000 2.953 420 G HA2 -0.128 3.827 3.960 -0.008 0.000 0.201 420 G HA3 -0.128 3.827 3.960 -0.008 0.000 0.201 420 G C 0.232 174.674 174.900 -0.764 0.000 1.501 420 G CA 0.708 45.076 45.100 -1.221 0.000 1.094 420 G HN 1.259 nan 8.290 nan 0.000 0.555 421 Q N 1.331 120.826 119.800 -0.508 0.000 2.313 421 Q HA 0.538 4.873 4.340 -0.008 0.000 0.266 421 Q C -0.289 175.682 176.000 -0.048 0.000 0.989 421 Q CA 0.371 56.073 55.803 -0.169 0.000 0.890 421 Q CB 1.118 29.798 28.738 -0.098 0.000 1.200 421 Q HN 0.918 nan 8.270 nan 0.000 0.396 422 Y N -1.716 118.459 120.300 -0.208 0.000 2.655 422 Y HA 0.726 5.270 4.550 -0.009 0.000 0.336 422 Y C -0.771 175.027 175.900 -0.171 0.000 1.154 422 Y CA -1.244 56.681 58.100 -0.292 0.000 1.055 422 Y CB 1.086 39.094 38.460 -0.754 0.000 1.295 422 Y HN 0.531 nan 8.280 nan 0.000 0.465 423 T N -1.833 112.471 114.554 -0.418 0.000 2.865 423 T HA 0.246 4.591 4.350 -0.008 0.000 0.294 423 T C 0.439 174.687 174.700 -0.753 0.000 1.119 423 T CA -0.429 61.205 62.100 -0.776 0.000 1.007 423 T CB 1.056 69.540 68.868 -0.640 0.000 1.225 423 T HN 1.265 nan 8.240 nan 0.000 0.515 424 W N 1.810 122.458 121.300 -1.087 0.000 2.341 424 W HA -0.122 4.534 4.660 -0.007 0.000 0.283 424 W C 0.320 176.751 176.519 -0.147 0.000 1.215 424 W CA 1.875 58.910 57.345 -0.515 0.000 1.211 424 W CB -1.263 27.908 29.460 -0.481 0.000 1.131 424 W HN 0.809 nan 8.180 nan 0.000 0.552 425 D N -0.072 119.513 120.400 -1.358 0.000 2.349 425 D HA -0.055 4.580 4.640 -0.008 0.000 0.215 425 D C 1.888 177.917 176.300 -0.450 0.000 1.016 425 D CA 0.691 54.014 54.000 -1.129 0.000 0.870 425 D CB -0.740 39.169 40.800 -1.485 0.000 0.917 425 D HN 0.187 nan 8.370 nan 0.000 0.524 426 M N 0.182 119.624 119.600 -0.263 0.000 2.534 426 M HA 0.274 4.749 4.480 -0.008 0.000 0.263 426 M C 0.779 177.170 176.300 0.152 0.000 1.152 426 M CA -0.014 55.270 55.300 -0.025 0.000 1.145 426 M CB 0.427 33.061 32.600 0.056 0.000 1.333 426 M HN 0.023 nan 8.290 nan 0.000 0.477 427 A N 1.289 124.241 122.820 0.220 0.000 2.450 427 A HA 0.047 4.362 4.320 -0.008 0.000 0.255 427 A C 1.198 178.884 177.584 0.170 0.000 1.096 427 A CA -0.046 52.196 52.037 0.343 0.000 0.778 427 A CB 0.168 19.462 19.000 0.491 0.000 1.031 427 A HN 0.444 nan 8.150 nan 0.000 0.494 428 K N 1.060 121.507 120.400 0.077 0.000 2.173 428 K HA -0.209 4.106 4.320 -0.008 0.000 0.207 428 K C 0.421 176.835 176.600 -0.309 0.000 1.046 428 K CA 2.084 58.271 56.287 -0.166 0.000 0.929 428 K CB -0.131 32.188 32.500 -0.302 0.000 0.720 428 K HN 0.881 nan 8.250 nan 0.000 0.453 429 H N -2.297 116.877 119.070 0.173 0.000 2.923 429 H HA 0.190 4.742 4.556 -0.007 0.000 0.268 429 H C 0.891 176.353 175.328 0.224 0.000 1.148 429 H CA 0.517 56.667 56.048 0.171 0.000 1.146 429 H CB 1.421 31.274 29.762 0.151 0.000 1.607 429 H HN 0.463 nan 8.280 nan 0.000 0.566 430 G N 1.984 110.994 108.800 0.351 0.000 2.184 430 G HA2 -0.325 3.630 3.960 -0.008 0.000 0.264 430 G HA3 -0.325 3.630 3.960 -0.008 0.000 0.264 430 G C 0.762 175.963 174.900 0.502 0.000 0.975 430 G CA 0.849 46.206 45.100 0.428 0.000 0.642 430 G HN 0.572 nan 8.290 nan 0.000 0.536 431 T N -1.085 113.734 114.554 0.441 0.000 2.943 431 T HA 0.513 4.858 4.350 -0.008 0.000 0.284 431 T C 0.163 175.072 174.700 0.348 0.000 1.015 431 T CA 0.147 62.464 62.100 0.362 0.000 1.042 431 T CB 1.713 70.711 68.868 0.217 0.000 1.055 431 T HN 0.345 nan 8.240 nan 0.000 0.500 432 D N 1.349 121.726 120.400 -0.037 0.000 2.597 432 D HA 0.048 4.683 4.640 -0.008 0.000 0.228 432 D C 0.223 176.639 176.300 0.193 0.000 1.120 432 D CA -0.504 53.308 54.000 -0.312 0.000 1.083 432 D CB -0.322 39.943 40.800 -0.892 0.000 1.116 432 D HN 0.711 nan 8.370 nan 0.000 0.487 433 D N -0.074 120.537 120.400 0.352 0.000 2.370 433 D HA 0.132 4.767 4.640 -0.008 0.000 0.230 433 D C 0.889 177.311 176.300 0.204 0.000 1.143 433 D CA -0.659 53.505 54.000 0.273 0.000 0.834 433 D CB -0.128 40.848 40.800 0.293 0.000 0.944 433 D HN 0.289 nan 8.370 nan 0.000 0.504 434 G N -0.562 108.327 108.800 0.149 0.000 2.532 434 G HA2 0.367 4.321 3.960 -0.008 0.000 0.291 434 G HA3 0.367 4.321 3.960 -0.008 0.000 0.291 434 G C -0.229 174.662 174.900 -0.016 0.000 1.349 434 G CA -0.779 44.329 45.100 0.014 0.000 1.038 434 G HN 0.084 nan 8.290 nan 0.000 0.518 435 V N 1.265 121.166 119.914 -0.021 0.000 2.157 435 V HA 0.149 4.264 4.120 -0.008 0.000 0.241 435 V C 0.226 176.360 176.094 0.067 0.000 1.349 435 V CA -0.160 62.121 62.300 -0.031 0.000 1.319 435 V CB -0.517 31.299 31.823 -0.012 0.000 1.421 435 V HN 0.321 nan 8.190 nan 0.000 0.501 436 V N 2.309 122.255 119.914 0.054 0.000 2.716 436 V HA 0.469 4.584 4.120 -0.008 0.000 0.304 436 V C -0.142 176.123 176.094 0.285 0.000 1.053 436 V CA -0.674 61.737 62.300 0.184 0.000 0.984 436 V CB 2.265 34.202 31.823 0.190 0.000 1.021 436 V HN 0.867 nan 8.190 nan 0.000 0.467 437 W N 4.904 126.294 121.300 0.149 0.000 2.183 437 W HA 0.296 4.951 4.660 -0.009 0.000 0.289 437 W C 0.360 176.997 176.519 0.196 0.000 1.029 437 W CA -0.661 56.789 57.345 0.176 0.000 1.264 437 W CB 1.306 30.887 29.460 0.201 0.000 1.232 437 W HN 0.642 nan 8.180 nan 0.000 0.311 438 M N 1.436 121.085 119.600 0.081 0.000 2.103 438 M HA -0.336 4.139 4.480 -0.008 0.000 0.255 438 M C 1.607 177.960 176.300 0.088 0.000 1.074 438 M CA 2.216 57.541 55.300 0.043 0.000 1.090 438 M CB -0.545 32.023 32.600 -0.054 0.000 1.325 438 M HN 0.279 nan 8.290 nan 0.000 0.403 439 N N -1.370 117.347 118.700 0.028 0.000 2.586 439 N HA -0.211 4.524 4.740 -0.008 0.000 0.191 439 N C 1.204 176.940 175.510 0.376 0.000 1.085 439 N CA 1.166 54.302 53.050 0.143 0.000 0.921 439 N CB -0.039 38.498 38.487 0.083 0.000 0.954 439 N HN 0.529 nan 8.380 nan 0.000 0.448 440 W N 0.543 121.990 121.300 0.246 0.000 3.471 440 W HA 0.244 4.899 4.660 -0.008 0.000 0.230 440 W C 0.985 177.544 176.519 0.066 0.000 1.105 440 W CA 0.501 57.956 57.345 0.183 0.000 1.631 440 W CB 0.454 30.055 29.460 0.236 0.000 0.848 440 W HN -0.332 nan 8.180 nan 0.000 0.766 441 K N 0.511 120.912 120.400 0.001 0.000 2.483 441 K HA 0.411 4.725 4.320 -0.008 0.000 0.206 441 K C 0.527 177.098 176.600 -0.048 0.000 1.086 441 K CA 0.674 56.797 56.287 -0.273 0.000 1.052 441 K CB 1.007 33.192 32.500 -0.526 0.000 0.904 441 K HN 0.187 nan 8.250 nan 0.000 0.557 442 G N 1.561 110.379 108.800 0.029 0.000 2.681 442 G HA2 -0.302 3.653 3.960 -0.008 0.000 0.220 442 G HA3 -0.302 3.653 3.960 -0.008 0.000 0.220 442 G C 0.404 175.294 174.900 -0.016 0.000 1.353 442 G CA 0.095 45.203 45.100 0.014 0.000 0.872 442 G HN 0.155 nan 8.290 nan 0.000 0.557 443 S N -1.810 113.775 115.700 -0.191 0.000 2.535 443 S HA 0.195 4.660 4.470 -0.008 0.000 0.214 443 S C 0.927 175.109 174.600 -0.696 0.000 0.980 443 S CA 0.976 58.914 58.200 -0.436 0.000 0.907 443 S CB -0.009 62.771 63.200 -0.700 0.000 0.790 443 S HN 0.770 nan 8.310 nan 0.000 0.510 444 W N 1.272 122.549 121.300 -0.038 0.000 2.764 444 W HA 0.519 5.174 4.660 -0.009 0.000 0.427 444 W C -0.450 176.088 176.519 0.032 0.000 0.896 444 W CA -1.054 56.076 57.345 -0.359 0.000 2.307 444 W CB 0.081 29.274 29.460 -0.445 0.000 1.192 444 W HN 0.256 nan 8.180 nan 0.000 0.731 445 Y N 0.873 121.346 120.300 0.289 0.000 2.346 445 Y HA 0.506 5.052 4.550 -0.007 0.000 0.332 445 Y C -0.377 175.678 175.900 0.257 0.000 0.985 445 Y CA -1.283 56.966 58.100 0.249 0.000 1.112 445 Y CB 1.642 40.154 38.460 0.086 0.000 1.170 445 Y HN -0.255 nan 8.280 nan 0.000 0.447 446 S N 7.437 123.139 115.700 0.003 0.000 2.422 446 S HA 0.491 4.956 4.470 -0.008 0.000 0.308 446 S C -0.220 174.445 174.600 0.108 0.000 1.097 446 S CA -0.879 57.340 58.200 0.031 0.000 1.099 446 S CB 0.010 63.149 63.200 -0.101 0.000 0.976 446 S HN 0.641 nan 8.310 nan 0.000 0.471 447 M N 3.796 123.518 119.600 0.203 0.000 2.252 447 M HA 0.120 4.595 4.480 -0.008 0.000 0.321 447 M C 1.541 177.754 176.300 -0.146 0.000 1.070 447 M CA 0.470 55.872 55.300 0.170 0.000 1.143 447 M CB -0.205 32.488 32.600 0.155 0.000 1.498 447 M HN 0.779 nan 8.290 nan 0.000 0.445 448 R N 0.922 121.121 120.500 -0.502 0.000 2.156 448 R HA 0.102 4.437 4.340 -0.008 0.000 0.207 448 R C -0.078 176.034 176.300 -0.313 0.000 1.040 448 R CA 0.934 56.437 56.100 -0.996 0.000 1.013 448 R CB 0.639 29.873 30.300 -1.777 0.000 0.931 448 R HN 0.567 nan 8.270 nan 0.000 0.465 449 K N 0.520 120.797 120.400 -0.205 0.000 2.427 449 K HA 0.347 4.662 4.320 -0.008 0.000 0.252 449 K C -1.546 175.001 176.600 -0.088 0.000 0.931 449 K CA -0.830 55.385 56.287 -0.120 0.000 0.793 449 K CB 2.278 34.688 32.500 -0.149 0.000 1.211 449 K HN -0.101 nan 8.250 nan 0.000 0.426 450 M N 1.430 120.977 119.600 -0.088 0.000 2.365 450 M HA 0.349 4.824 4.480 -0.008 0.000 0.288 450 M C -1.923 174.306 176.300 -0.117 0.000 1.152 450 M CA -0.056 55.179 55.300 -0.109 0.000 0.948 450 M CB 2.197 34.749 32.600 -0.079 0.000 1.729 450 M HN 0.633 nan 8.290 nan 0.000 0.487 451 S N 3.967 119.587 115.700 -0.133 0.000 2.588 451 S HA 0.897 5.362 4.470 -0.008 0.000 0.269 451 S C -1.284 173.260 174.600 -0.093 0.000 1.157 451 S CA -1.060 57.073 58.200 -0.112 0.000 0.824 451 S CB 1.620 64.738 63.200 -0.137 0.000 1.126 451 S HN 0.818 nan 8.310 nan 0.000 0.464 452 M N 1.444 121.017 119.600 -0.045 0.000 2.326 452 M HA 0.543 5.018 4.480 -0.008 0.000 0.306 452 M C -1.226 175.066 176.300 -0.014 0.000 1.054 452 M CA -0.386 54.908 55.300 -0.010 0.000 0.922 452 M CB 2.516 35.190 32.600 0.123 0.000 1.632 452 M HN 0.673 nan 8.290 nan 0.000 0.436 453 K N 4.256 124.642 120.400 -0.024 0.000 2.464 453 K HA 0.778 5.093 4.320 -0.008 0.000 0.253 453 K C -1.185 175.589 176.600 0.290 0.000 0.933 453 K CA -0.778 55.568 56.287 0.099 0.000 0.801 453 K CB 2.978 35.466 32.500 -0.020 0.000 1.271 453 K HN 0.754 nan 8.250 nan 0.000 0.430 454 I N -1.448 119.368 120.570 0.410 0.000 2.740 454 I HA 0.690 4.855 4.170 -0.008 0.000 0.303 454 I C -0.976 175.352 176.117 0.352 0.000 1.044 454 I CA -0.958 60.610 61.300 0.448 0.000 1.064 454 I CB 2.297 40.502 38.000 0.342 0.000 1.249 454 I HN 0.611 nan 8.210 nan 0.000 0.433 455 R N 4.066 124.670 120.500 0.174 0.000 2.604 455 R HA 0.513 4.848 4.340 -0.008 0.000 0.270 455 R C -3.028 173.172 176.300 -0.167 0.000 1.052 455 R CA -1.515 54.480 56.100 -0.174 0.000 0.902 455 R CB 2.739 32.562 30.300 -0.795 0.000 1.233 455 R HN 0.407 nan 8.270 nan 0.000 0.455 456 P HA -0.047 nan 4.420 nan 0.000 0.264 456 P C -1.183 175.742 177.300 -0.624 0.000 1.183 456 P CA 0.241 63.075 63.100 -0.443 0.000 0.763 456 P CB 0.180 31.520 31.700 -0.601 0.000 0.807 457 F N 5.018 124.658 119.950 -0.517 0.000 2.390 457 F HA 0.401 4.923 4.527 -0.008 0.000 0.361 457 F C -0.748 174.807 175.800 -0.408 0.000 1.124 457 F CA -0.668 57.114 58.000 -0.363 0.000 1.149 457 F CB -0.194 38.733 39.000 -0.122 0.000 1.160 457 F HN 0.125 nan 8.300 nan 0.000 0.501 458 F N 7.126 126.649 119.950 -0.712 0.000 2.334 458 F HA 0.430 4.952 4.527 -0.008 0.000 0.365 458 F C -1.541 173.748 175.800 -0.851 0.000 1.124 458 F CA -2.334 55.323 58.000 -0.572 0.000 1.166 458 F CB -0.538 38.257 39.000 -0.341 0.000 1.355 458 F HN 0.420 nan 8.300 nan 0.000 0.532 459 P HA 0.000 nan 4.420 nan 0.000 0.216 459 P CA 0.000 62.901 63.100 -0.331 0.000 0.800 459 P CB 0.000 31.719 31.700 0.031 0.000 0.726