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 2f4m_1_A DATA FIRST_RESID 164 DATA SEQUENCE GDSTILKVLQ SNIQHVQLYE NPVLQEKALT CIPVSELKRK AQEKLFRARK DATA SEQUENCE LDKGTNVSDE DFLLLELLHW FKEEFFRWVN NIVCSKCGGE TRSRDEALLP DATA SEQUENCE NDDELKWGAK NVENHYCDAC QLSNRFPRYN NPEKLLETRC GRcGEWANCF DATA SEQUENCE TLCCRALGFE ARYVWDYTDH VWTEVYSPSQ QRWLHCDAcE DVCDKPLLYE DATA SEQUENCE IGWGKKLSYI IAFSKDEVVD VTWRYSCKHD EVMSRRTKVK EELLRETING DATA SEQUENCE LNKQRQLSLS ESRRKELLQR IIVELVEFIS PKTPRPGLEH HHHHH 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 164 G HA2 0.000 nan 3.960 nan 0.000 0.244 164 G HA3 0.000 3.957 3.960 -0.005 0.000 0.244 164 G C 0.000 174.890 174.900 -0.017 0.000 0.946 164 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 165 D N 1.888 122.281 120.400 -0.011 0.000 2.371 165 D HA 0.013 4.650 4.640 -0.005 0.000 0.221 165 D C 1.408 177.708 176.300 -0.001 0.000 0.986 165 D CA 0.809 54.804 54.000 -0.007 0.000 0.899 165 D CB -0.338 40.460 40.800 -0.003 0.000 0.902 165 D HN 0.422 nan 8.370 nan 0.000 0.530 166 S N -0.874 114.824 115.700 -0.003 0.000 2.585 166 S HA 0.120 4.587 4.470 -0.005 0.000 0.273 166 S C 1.189 175.796 174.600 0.012 0.000 1.339 166 S CA -0.237 57.967 58.200 0.006 0.000 1.028 166 S CB 1.352 64.544 63.200 -0.013 0.000 0.906 166 S HN 0.053 nan 8.310 nan 0.000 0.528 167 T N 2.486 117.072 114.554 0.053 0.000 2.821 167 T HA -0.095 4.251 4.350 -0.005 0.000 0.267 167 T C 1.640 176.365 174.700 0.042 0.000 1.046 167 T CA 1.360 63.494 62.100 0.057 0.000 1.139 167 T CB -0.582 68.352 68.868 0.110 0.000 0.871 167 T HN 0.676 nan 8.240 nan 0.000 0.454 168 I N 0.843 121.477 120.570 0.105 0.000 2.151 168 I HA -0.195 3.971 4.170 -0.005 0.000 0.243 168 I C 1.974 178.041 176.117 -0.083 0.000 1.080 168 I CA 1.544 62.874 61.300 0.050 0.000 1.339 168 I CB -0.101 37.858 38.000 -0.069 0.000 1.039 168 I HN 0.213 nan 8.210 nan 0.000 0.409 169 L N 0.278 121.462 121.223 -0.066 0.000 2.093 169 L HA -0.191 4.146 4.340 -0.005 0.000 0.208 169 L C 2.547 179.373 176.870 -0.073 0.000 1.085 169 L CA 1.323 56.128 54.840 -0.058 0.000 0.755 169 L CB -0.719 41.316 42.059 -0.040 0.000 0.904 169 L HN 0.181 nan 8.230 nan 0.000 0.435 170 K N 0.157 120.510 120.400 -0.079 0.000 2.057 170 K HA -0.153 4.163 4.320 -0.005 0.000 0.207 170 K C 2.015 178.513 176.600 -0.170 0.000 1.049 170 K CA 1.748 57.975 56.287 -0.100 0.000 0.931 170 K CB -0.372 32.080 32.500 -0.080 0.000 0.714 170 K HN 0.325 nan 8.250 nan 0.000 0.440 171 V N -0.592 119.174 119.914 -0.246 0.000 2.667 171 V HA -0.144 3.972 4.120 -0.005 0.000 0.252 171 V C 1.981 177.821 176.094 -0.424 0.000 1.065 171 V CA 1.163 63.202 62.300 -0.435 0.000 1.083 171 V CB -0.828 30.536 31.823 -0.765 0.000 0.692 171 V HN 0.169 nan 8.190 nan 0.000 0.468 172 L N 0.273 121.375 121.223 -0.202 0.000 1.990 172 L HA -0.244 4.093 4.340 -0.005 0.000 0.213 172 L C 3.016 179.859 176.870 -0.044 0.000 1.072 172 L CA 2.611 57.486 54.840 0.059 0.000 0.755 172 L CB -0.910 41.215 42.059 0.110 0.000 0.889 172 L HN 0.456 nan 8.230 nan 0.000 0.432 173 Q N 0.068 119.818 119.800 -0.083 0.000 2.061 173 Q HA -0.224 4.113 4.340 -0.005 0.000 0.204 173 Q C 2.212 178.114 176.000 -0.162 0.000 0.984 173 Q CA 2.432 58.181 55.803 -0.091 0.000 0.846 173 Q CB -0.057 28.635 28.738 -0.077 0.000 0.902 173 Q HN 0.472 nan 8.270 nan 0.000 0.421 174 S N 1.301 116.863 115.700 -0.231 0.000 2.368 174 S HA -0.083 4.384 4.470 -0.005 0.000 0.225 174 S C 1.641 176.030 174.600 -0.352 0.000 1.030 174 S CA 1.253 59.297 58.200 -0.260 0.000 0.999 174 S CB -0.231 62.800 63.200 -0.283 0.000 0.844 174 S HN 0.458 nan 8.310 nan 0.000 0.459 175 N N 1.452 119.804 118.700 -0.580 0.000 2.216 175 N HA 0.109 4.846 4.740 -0.005 0.000 0.183 175 N C 1.634 176.782 175.510 -0.604 0.000 1.017 175 N CA 0.678 53.210 53.050 -0.864 0.000 0.861 175 N CB -0.440 36.951 38.487 -1.826 0.000 0.986 175 N HN 0.362 nan 8.380 nan 0.000 0.428 176 I N 1.670 122.029 120.570 -0.351 0.000 2.118 176 I HA -0.345 3.822 4.170 -0.005 0.000 0.241 176 I C 2.342 178.402 176.117 -0.095 0.000 1.070 176 I CA 1.325 62.599 61.300 -0.042 0.000 1.327 176 I CB -0.284 37.746 38.000 0.049 0.000 1.034 176 I HN 0.181 nan 8.210 nan 0.000 0.405 177 Q N -0.372 119.351 119.800 -0.128 0.000 2.014 177 Q HA -0.328 4.009 4.340 -0.005 0.000 0.207 177 Q C 2.247 178.140 176.000 -0.179 0.000 0.993 177 Q CA 2.355 58.082 55.803 -0.127 0.000 0.850 177 Q CB -0.533 28.135 28.738 -0.116 0.000 0.916 177 Q HN 0.564 nan 8.270 nan 0.000 0.417 178 H N 0.254 119.133 119.070 -0.318 0.000 2.353 178 H HA -0.127 4.425 4.556 -0.006 0.000 0.298 178 H C 1.858 176.865 175.328 -0.535 0.000 1.103 178 H CA 1.680 57.482 56.048 -0.411 0.000 1.293 178 H CB -0.179 29.282 29.762 -0.502 0.000 1.372 178 H HN 0.013 nan 8.280 nan 0.000 0.501 179 V N 0.265 119.889 119.914 -0.484 0.000 2.626 179 V HA -0.209 3.908 4.120 -0.005 0.000 0.252 179 V C 2.250 178.142 176.094 -0.337 0.000 1.067 179 V CA 1.895 63.937 62.300 -0.430 0.000 1.081 179 V CB -0.405 31.414 31.823 -0.005 0.000 0.686 179 V HN 0.432 nan 8.190 nan 0.000 0.468 180 Q N -0.378 119.269 119.800 -0.255 0.000 2.226 180 Q HA -0.107 4.229 4.340 -0.005 0.000 0.204 180 Q C 2.006 177.881 176.000 -0.208 0.000 0.975 180 Q CA 1.431 57.140 55.803 -0.156 0.000 0.866 180 Q CB -0.424 28.248 28.738 -0.110 0.000 0.915 180 Q HN 0.613 nan 8.270 nan 0.000 0.440 181 L N -1.104 119.879 121.223 -0.400 0.000 2.127 181 L HA -0.216 4.121 4.340 -0.005 0.000 0.211 181 L C 1.564 178.310 176.870 -0.205 0.000 1.089 181 L CA 1.265 55.889 54.840 -0.360 0.000 0.757 181 L CB -0.580 41.158 42.059 -0.535 0.000 0.899 181 L HN 0.363 nan 8.230 nan 0.000 0.434 182 Y N -0.448 119.790 120.300 -0.103 0.000 2.571 182 Y HA -0.092 4.456 4.550 -0.004 0.000 0.294 182 Y C 2.153 178.048 175.900 -0.008 0.000 1.141 182 Y CA -0.213 57.864 58.100 -0.038 0.000 1.308 182 Y CB 0.019 38.470 38.460 -0.015 0.000 1.002 182 Y HN 0.167 nan 8.280 nan 0.000 0.551 183 E N 0.475 120.732 120.200 0.096 0.000 2.479 183 E HA 0.016 4.363 4.350 -0.005 0.000 0.193 183 E C -0.592 176.033 176.600 0.043 0.000 1.049 183 E CA 0.026 56.467 56.400 0.068 0.000 0.870 183 E CB -0.507 29.219 29.700 0.042 0.000 0.944 183 E HN 0.625 nan 8.360 nan 0.000 0.492 184 N N 3.389 122.111 118.700 0.037 0.000 2.442 184 N HA 0.040 4.777 4.740 -0.005 0.000 0.265 184 N C -1.837 173.697 175.510 0.040 0.000 1.138 184 N CA -1.077 51.989 53.050 0.028 0.000 0.956 184 N CB 0.988 39.487 38.487 0.021 0.000 1.067 184 N HN -0.079 nan 8.380 nan 0.000 0.474 185 P HA -0.098 nan 4.420 nan 0.000 0.229 185 P C 1.218 178.537 177.300 0.031 0.000 1.160 185 P CA 0.475 63.593 63.100 0.030 0.000 0.777 185 P CB 0.372 32.085 31.700 0.021 0.000 0.814 186 V N -0.135 119.799 119.914 0.033 0.000 2.407 186 V HA -0.130 3.987 4.120 -0.005 0.000 0.245 186 V C 2.285 178.409 176.094 0.050 0.000 1.041 186 V CA 1.076 63.398 62.300 0.036 0.000 1.040 186 V CB -1.113 30.730 31.823 0.034 0.000 0.671 186 V HN -0.074 nan 8.190 nan 0.000 0.455 187 L N 0.517 121.775 121.223 0.059 0.000 2.083 187 L HA -0.195 4.141 4.340 -0.005 0.000 0.209 187 L C 2.477 179.396 176.870 0.081 0.000 1.083 187 L CA 2.205 57.094 54.840 0.081 0.000 0.752 187 L CB -0.807 41.306 42.059 0.091 0.000 0.899 187 L HN 0.429 nan 8.230 nan 0.000 0.433 188 Q N -0.702 119.139 119.800 0.068 0.000 2.050 188 Q HA -0.236 4.101 4.340 -0.005 0.000 0.202 188 Q C 2.105 178.129 176.000 0.040 0.000 0.980 188 Q CA 1.896 57.733 55.803 0.056 0.000 0.840 188 Q CB -0.174 28.592 28.738 0.046 0.000 0.898 188 Q HN 0.626 nan 8.270 nan 0.000 0.424 189 E N 0.960 121.181 120.200 0.035 0.000 2.021 189 E HA -0.264 4.083 4.350 -0.005 0.000 0.200 189 E C 1.978 178.599 176.600 0.035 0.000 1.015 189 E CA 1.460 57.876 56.400 0.027 0.000 0.824 189 E CB -0.076 29.640 29.700 0.026 0.000 0.762 189 E HN 0.143 nan 8.360 nan 0.000 0.454 190 K N 0.420 120.850 120.400 0.050 0.000 2.074 190 K HA -0.217 4.099 4.320 -0.005 0.000 0.209 190 K C 2.051 178.697 176.600 0.077 0.000 1.048 190 K CA 1.333 57.659 56.287 0.064 0.000 0.926 190 K CB -0.159 32.386 32.500 0.076 0.000 0.713 190 K HN 0.141 nan 8.250 nan 0.000 0.444 191 A N 1.282 124.150 122.820 0.080 0.000 1.865 191 A HA -0.171 4.146 4.320 -0.005 0.000 0.217 191 A C 2.112 179.717 177.584 0.035 0.000 1.191 191 A CA 1.739 53.826 52.037 0.084 0.000 0.623 191 A CB -0.803 18.244 19.000 0.079 0.000 0.826 191 A HN 0.352 nan 8.150 nan 0.000 0.444 192 L N -0.646 120.582 121.223 0.009 0.000 2.191 192 L HA -0.159 4.178 4.340 -0.005 0.000 0.212 192 L C 2.585 179.445 176.870 -0.018 0.000 1.103 192 L CA 1.523 56.346 54.840 -0.028 0.000 0.769 192 L CB -1.136 40.906 42.059 -0.029 0.000 0.908 192 L HN 0.331 nan 8.230 nan 0.000 0.438 193 T N -1.021 113.543 114.554 0.016 0.000 2.822 193 T HA -0.217 4.130 4.350 -0.005 0.000 0.270 193 T C 1.834 176.563 174.700 0.048 0.000 1.064 193 T CA 1.536 63.655 62.100 0.031 0.000 1.131 193 T CB -0.321 68.577 68.868 0.049 0.000 0.858 193 T HN 0.473 nan 8.240 nan 0.000 0.483 194 C N -0.084 119.251 119.300 0.059 0.000 2.611 194 C HA 0.434 4.891 4.460 -0.005 0.000 0.282 194 C C 1.097 176.088 174.990 0.002 0.000 1.321 194 C CA -0.884 58.203 59.018 0.115 0.000 1.747 194 C CB -0.375 27.493 27.740 0.213 0.000 2.124 194 C HN 0.450 nan 8.230 nan 0.000 0.531 195 I N 3.394 123.857 120.570 -0.178 0.000 2.396 195 I HA 0.216 4.383 4.170 -0.005 0.000 0.292 195 I C -1.827 174.031 176.117 -0.431 0.000 0.999 195 I CA -1.494 59.481 61.300 -0.542 0.000 1.310 195 I CB 0.909 38.619 38.000 -0.484 0.000 1.404 195 I HN -0.008 nan 8.210 nan 0.000 0.496 196 P HA 0.003 nan 4.420 nan 0.000 0.230 196 P C 0.996 178.112 177.300 -0.307 0.000 1.791 196 P CA -0.079 62.814 63.100 -0.344 0.000 1.020 196 P CB -0.045 31.468 31.700 -0.312 0.000 1.977 197 V N -0.066 119.704 119.914 -0.239 0.000 2.594 197 V HA -0.188 3.929 4.120 -0.005 0.000 0.253 197 V C 2.045 178.063 176.094 -0.126 0.000 1.069 197 V CA 1.771 63.960 62.300 -0.186 0.000 1.082 197 V CB -1.547 30.193 31.823 -0.138 0.000 0.680 197 V HN 0.150 nan 8.190 nan 0.000 0.469 198 S N 0.542 116.179 115.700 -0.105 0.000 2.357 198 S HA -0.151 4.316 4.470 -0.005 0.000 0.221 198 S C 1.952 176.507 174.600 -0.075 0.000 1.031 198 S CA 1.663 59.817 58.200 -0.076 0.000 0.982 198 S CB -0.378 62.788 63.200 -0.058 0.000 0.853 198 S HN 0.747 nan 8.310 nan 0.000 0.458 199 E N 1.678 121.828 120.200 -0.083 0.000 2.153 199 E HA -0.041 4.305 4.350 -0.005 0.000 0.194 199 E C 1.821 178.379 176.600 -0.070 0.000 0.988 199 E CA 0.877 57.236 56.400 -0.067 0.000 0.811 199 E CB -0.429 29.237 29.700 -0.057 0.000 0.746 199 E HN 0.441 nan 8.360 nan 0.000 0.466 200 L N 0.018 121.182 121.223 -0.099 0.000 2.083 200 L HA -0.131 4.206 4.340 -0.005 0.000 0.209 200 L C 2.587 179.437 176.870 -0.035 0.000 1.083 200 L CA 1.429 56.231 54.840 -0.063 0.000 0.752 200 L CB -0.365 41.633 42.059 -0.101 0.000 0.899 200 L HN 0.125 nan 8.230 nan 0.000 0.433 201 K N -0.083 120.284 120.400 -0.054 0.000 2.243 201 K HA -0.101 4.215 4.320 -0.005 0.000 0.201 201 K C 2.294 178.842 176.600 -0.086 0.000 1.051 201 K CA 0.403 56.659 56.287 -0.051 0.000 0.970 201 K CB 0.221 32.689 32.500 -0.053 0.000 0.755 201 K HN 0.095 nan 8.250 nan 0.000 0.465 202 R N 0.813 121.261 120.500 -0.087 0.000 2.073 202 R HA -0.049 4.288 4.340 -0.005 0.000 0.229 202 R C 1.714 177.926 176.300 -0.148 0.000 1.120 202 R CA 1.316 57.350 56.100 -0.109 0.000 0.967 202 R CB 0.149 30.406 30.300 -0.070 0.000 0.862 202 R HN 0.036 nan 8.270 nan 0.000 0.436 203 K N -0.193 120.142 120.400 -0.108 0.000 2.147 203 K HA -0.075 4.242 4.320 -0.005 0.000 0.205 203 K C 1.972 178.474 176.600 -0.164 0.000 1.049 203 K CA 1.289 57.507 56.287 -0.115 0.000 0.936 203 K CB -0.027 32.438 32.500 -0.058 0.000 0.722 203 K HN 0.167 nan 8.250 nan 0.000 0.446 204 A N 1.358 124.099 122.820 -0.131 0.000 1.897 204 A HA -0.184 4.133 4.320 -0.005 0.000 0.215 204 A C 2.021 179.419 177.584 -0.311 0.000 1.181 204 A CA 1.085 53.051 52.037 -0.119 0.000 0.620 204 A CB -0.349 18.665 19.000 0.022 0.000 0.821 204 A HN 0.260 nan 8.150 nan 0.000 0.443 205 Q N -0.422 119.156 119.800 -0.370 0.000 2.096 205 Q HA -0.205 4.132 4.340 -0.005 0.000 0.204 205 Q C 2.008 177.325 176.000 -1.137 0.000 0.982 205 Q CA 1.654 57.041 55.803 -0.693 0.000 0.850 205 Q CB -0.174 28.157 28.738 -0.679 0.000 0.901 205 Q HN 0.706 nan 8.270 nan 0.000 0.422 206 E N 0.680 120.424 120.200 -0.759 0.000 2.072 206 E HA -0.171 4.176 4.350 -0.005 0.000 0.191 206 E C 1.866 178.228 176.600 -0.396 0.000 0.985 206 E CA 0.952 57.032 56.400 -0.533 0.000 0.801 206 E CB 0.097 29.648 29.700 -0.249 0.000 0.750 206 E HN 0.246 nan 8.360 nan 0.000 0.452 207 K N 0.487 120.596 120.400 -0.486 0.000 2.097 207 K HA -0.135 4.182 4.320 -0.005 0.000 0.205 207 K C 2.137 178.206 176.600 -0.886 0.000 1.050 207 K CA 0.551 56.478 56.287 -0.600 0.000 0.938 207 K CB -0.110 32.011 32.500 -0.631 0.000 0.718 207 K HN 0.008 nan 8.250 nan 0.000 0.442 208 L N 0.678 121.272 121.223 -1.048 0.000 2.046 208 L HA -0.092 4.244 4.340 -0.005 0.000 0.208 208 L C 1.739 178.556 176.870 -0.088 0.000 1.077 208 L CA 1.558 56.049 54.840 -0.581 0.000 0.747 208 L CB -0.434 41.468 42.059 -0.263 0.000 0.896 208 L HN 0.157 nan 8.230 nan 0.000 0.432 209 F N 0.427 120.260 119.950 -0.196 0.000 2.065 209 F HA -0.327 4.197 4.527 -0.005 0.000 0.298 209 F C 2.736 178.481 175.800 -0.093 0.000 1.112 209 F CA 1.403 59.338 58.000 -0.110 0.000 1.212 209 F CB -0.353 38.591 39.000 -0.093 0.000 0.975 209 F HN 0.231 nan 8.300 nan 0.000 0.476 210 R N 1.103 121.652 120.500 0.082 0.000 2.127 210 R HA 0.063 4.400 4.340 -0.005 0.000 0.217 210 R C 2.180 178.491 176.300 0.019 0.000 1.074 210 R CA 1.004 57.124 56.100 0.032 0.000 0.991 210 R CB -0.676 29.626 30.300 0.004 0.000 0.895 210 R HN 0.149 nan 8.270 nan 0.000 0.450 211 A N 1.641 124.459 122.820 -0.003 0.000 1.940 211 A HA -0.134 4.183 4.320 -0.005 0.000 0.219 211 A C 2.191 179.823 177.584 0.080 0.000 1.176 211 A CA 1.497 53.575 52.037 0.068 0.000 0.631 211 A CB -0.403 18.696 19.000 0.166 0.000 0.814 211 A HN 0.324 nan 8.150 nan 0.000 0.446 212 R N -0.501 120.044 120.500 0.076 0.000 2.299 212 R HA 0.056 4.393 4.340 -0.005 0.000 0.197 212 R C 1.762 178.088 176.300 0.043 0.000 0.971 212 R CA 0.558 56.702 56.100 0.072 0.000 1.030 212 R CB 0.052 30.405 30.300 0.089 0.000 0.932 212 R HN 0.367 nan 8.270 nan 0.000 0.477 213 K N -0.028 120.393 120.400 0.034 0.000 1.991 213 K HA -0.075 4.242 4.320 -0.005 0.000 0.207 213 K C 0.349 176.959 176.600 0.017 0.000 1.045 213 K CA 0.634 56.930 56.287 0.016 0.000 0.937 213 K CB -0.520 31.987 32.500 0.012 0.000 0.720 213 K HN 0.080 nan 8.250 nan 0.000 0.438 214 L N 3.103 124.340 121.223 0.023 0.000 2.342 214 L HA 0.019 4.356 4.340 -0.005 0.000 0.285 214 L C 0.733 177.621 176.870 0.029 0.000 1.095 214 L CA 0.277 55.131 54.840 0.023 0.000 0.843 214 L CB 0.697 42.770 42.059 0.023 0.000 1.201 214 L HN 0.046 nan 8.230 nan 0.000 0.445 215 D N 2.085 122.499 120.400 0.024 0.000 2.351 215 D HA -0.199 4.438 4.640 -0.005 0.000 0.216 215 D C 1.862 178.178 176.300 0.026 0.000 0.968 215 D CA 0.656 54.672 54.000 0.026 0.000 0.899 215 D CB 0.376 41.187 40.800 0.018 0.000 0.907 215 D HN 0.527 nan 8.370 nan 0.000 0.514 216 K N 0.523 120.936 120.400 0.023 0.000 2.148 216 K HA -0.138 4.178 4.320 -0.005 0.000 0.213 216 K C 0.947 177.565 176.600 0.029 0.000 1.050 216 K CA 1.456 57.756 56.287 0.022 0.000 0.932 216 K CB -0.933 31.580 32.500 0.021 0.000 0.717 216 K HN 0.134 nan 8.250 nan 0.000 0.462 217 G N 0.827 109.652 108.800 0.042 0.000 2.367 217 G HA2 0.158 4.115 3.960 -0.005 0.000 0.282 217 G HA3 0.158 4.115 3.960 -0.005 0.000 0.282 217 G C -0.315 174.615 174.900 0.050 0.000 1.140 217 G CA 0.119 45.254 45.100 0.058 0.000 1.088 217 G HN 0.306 nan 8.290 nan 0.000 0.431 218 T N 1.590 116.164 114.554 0.033 0.000 2.889 218 T HA 0.398 4.744 4.350 -0.005 0.000 0.278 218 T C 1.288 175.999 174.700 0.018 0.000 0.995 218 T CA 0.361 62.475 62.100 0.023 0.000 0.966 218 T CB 0.650 69.525 68.868 0.012 0.000 1.237 218 T HN 0.870 nan 8.240 nan 0.000 0.591 219 N N -1.849 116.858 118.700 0.011 0.000 1.518 219 N HA -0.329 4.408 4.740 -0.005 0.000 0.146 219 N C 0.539 176.059 175.510 0.018 0.000 0.621 219 N CA 2.963 56.015 53.050 0.003 0.000 1.108 219 N CB -1.059 37.418 38.487 -0.017 0.000 1.310 219 N HN 0.491 nan 8.380 nan 0.000 0.457 220 V N -4.945 114.977 119.914 0.014 0.000 5.313 220 V HA 0.487 4.604 4.120 -0.005 0.000 0.120 220 V C 0.376 176.501 176.094 0.052 0.000 1.155 220 V CA 0.275 62.609 62.300 0.056 0.000 1.083 220 V CB -0.109 31.751 31.823 0.062 0.000 1.455 220 V HN 0.958 nan 8.190 nan 0.000 0.640 221 S N 1.051 116.741 115.700 -0.016 0.000 2.913 221 S HA -0.034 4.432 4.470 -0.005 0.000 0.856 221 S C -0.258 174.417 174.600 0.124 0.000 0.913 221 S CA 0.745 58.868 58.200 -0.127 0.000 1.428 221 S CB -0.383 62.531 63.200 -0.476 0.000 1.022 221 S HN 1.198 nan 8.310 nan 0.000 0.260 222 D N 1.704 122.187 120.400 0.137 0.000 2.348 222 D HA -0.006 4.631 4.640 -0.005 0.000 0.115 222 D C 1.352 177.766 176.300 0.190 0.000 1.491 222 D CA 0.642 54.791 54.000 0.248 0.000 1.321 222 D CB -0.940 39.944 40.800 0.140 0.000 2.433 222 D HN 0.662 nan 8.370 nan 0.000 0.244 223 E N 0.836 121.110 120.200 0.123 0.000 2.274 223 E HA -0.120 4.226 4.350 -0.005 0.000 0.194 223 E C 0.761 177.529 176.600 0.281 0.000 0.996 223 E CA 1.191 57.701 56.400 0.184 0.000 0.840 223 E CB -0.048 29.695 29.700 0.072 0.000 0.772 223 E HN 0.107 nan 8.360 nan 0.000 0.491 224 D N 0.734 121.196 120.400 0.104 0.000 2.097 224 D HA -0.123 4.514 4.640 -0.005 0.000 0.195 224 D C 1.531 177.787 176.300 -0.073 0.000 0.989 224 D CA 1.070 55.045 54.000 -0.041 0.000 0.827 224 D CB -0.436 40.244 40.800 -0.200 0.000 0.966 224 D HN 0.250 nan 8.370 nan 0.000 0.456 225 F N 0.174 120.146 119.950 0.037 0.000 2.126 225 F HA -0.156 4.368 4.527 -0.005 0.000 0.299 225 F C 2.216 178.043 175.800 0.045 0.000 1.096 225 F CA 0.284 58.297 58.000 0.020 0.000 1.255 225 F CB -0.257 38.737 39.000 -0.010 0.000 0.997 225 F HN -0.013 nan 8.300 nan 0.000 0.479 226 L N 0.045 121.429 121.223 0.269 0.000 2.042 226 L HA -0.200 4.137 4.340 -0.005 0.000 0.210 226 L C 2.190 179.191 176.870 0.218 0.000 1.076 226 L CA 1.458 56.442 54.840 0.240 0.000 0.749 226 L CB -1.073 41.164 42.059 0.297 0.000 0.893 226 L HN 0.153 nan 8.230 nan 0.000 0.432 227 L N -0.726 120.587 121.223 0.150 0.000 2.043 227 L HA -0.232 4.105 4.340 -0.005 0.000 0.212 227 L C 2.315 179.215 176.870 0.051 0.000 1.075 227 L CA 1.914 56.700 54.840 -0.091 0.000 0.752 227 L CB -0.655 41.234 42.059 -0.283 0.000 0.891 227 L HN 0.319 nan 8.230 nan 0.000 0.432 228 L N -0.889 120.381 121.223 0.077 0.000 2.201 228 L HA -0.125 4.212 4.340 -0.005 0.000 0.212 228 L C 2.503 179.482 176.870 0.182 0.000 1.105 228 L CA 0.655 55.560 54.840 0.108 0.000 0.775 228 L CB -0.662 41.450 42.059 0.088 0.000 0.913 228 L HN 0.307 nan 8.230 nan 0.000 0.440 229 E N 0.138 120.451 120.200 0.187 0.000 2.107 229 E HA -0.160 4.187 4.350 -0.005 0.000 0.191 229 E C 2.278 179.072 176.600 0.324 0.000 0.982 229 E CA 0.794 57.323 56.400 0.215 0.000 0.809 229 E CB -0.092 29.694 29.700 0.142 0.000 0.756 229 E HN 0.457 nan 8.360 nan 0.000 0.459 230 L N 0.451 121.858 121.223 0.306 0.000 2.005 230 L HA -0.153 4.183 4.340 -0.005 0.000 0.207 230 L C 2.512 179.749 176.870 0.612 0.000 1.072 230 L CA 0.945 56.047 54.840 0.436 0.000 0.744 230 L CB -0.349 41.891 42.059 0.301 0.000 0.895 230 L HN 0.159 nan 8.230 nan 0.000 0.433 231 L N -0.882 120.616 121.223 0.458 0.000 2.013 231 L HA -0.347 3.990 4.340 -0.005 0.000 0.212 231 L C 2.748 179.817 176.870 0.331 0.000 1.073 231 L CA 1.651 56.656 54.840 0.275 0.000 0.753 231 L CB -0.897 41.216 42.059 0.089 0.000 0.890 231 L HN 0.440 nan 8.230 nan 0.000 0.432 232 H N -1.070 118.161 119.070 0.267 0.000 2.293 232 H HA -0.282 4.271 4.556 -0.006 0.000 0.300 232 H C 2.116 177.646 175.328 0.336 0.000 1.082 232 H CA 2.568 58.768 56.048 0.253 0.000 1.308 232 H CB -0.314 29.572 29.762 0.206 0.000 1.375 232 H HN 0.521 nan 8.280 nan 0.000 0.495 233 W N 0.881 122.367 121.300 0.310 0.000 2.355 233 W HA -0.246 4.410 4.660 -0.006 0.000 0.309 233 W C 2.338 179.021 176.519 0.273 0.000 1.206 233 W CA 1.881 59.379 57.345 0.255 0.000 1.284 233 W CB -1.146 28.457 29.460 0.238 0.000 1.145 233 W HN 0.136 nan 8.180 nan 0.000 0.502 234 F N 1.850 121.836 119.950 0.059 0.000 2.091 234 F HA -0.280 4.243 4.527 -0.006 0.000 0.299 234 F C 2.524 178.265 175.800 -0.099 0.000 1.103 234 F CA 2.542 60.420 58.000 -0.203 0.000 1.228 234 F CB -0.469 38.668 39.000 0.228 0.000 0.984 234 F HN -0.255 nan 8.300 nan 0.000 0.477 235 K N -0.001 120.580 120.400 0.302 0.000 2.103 235 K HA -0.105 4.212 4.320 -0.005 0.000 0.204 235 K C 1.786 178.456 176.600 0.117 0.000 1.052 235 K CA 1.328 57.826 56.287 0.351 0.000 0.945 235 K CB -0.085 32.564 32.500 0.248 0.000 0.722 235 K HN 0.330 nan 8.250 nan 0.000 0.443 236 E N -0.603 119.558 120.200 -0.065 0.000 2.340 236 E HA -0.040 4.307 4.350 -0.005 0.000 0.198 236 E C 1.423 177.977 176.600 -0.076 0.000 0.961 236 E CA 0.507 56.859 56.400 -0.081 0.000 0.905 236 E CB 0.509 30.102 29.700 -0.179 0.000 0.884 236 E HN 0.192 nan 8.360 nan 0.000 0.491 237 E N -0.606 119.476 120.200 -0.198 0.000 2.306 237 E HA 0.081 4.428 4.350 -0.005 0.000 0.201 237 E C 1.385 177.796 176.600 -0.314 0.000 0.874 237 E CA 0.097 56.379 56.400 -0.197 0.000 0.972 237 E CB -0.059 29.595 29.700 -0.076 0.000 0.957 237 E HN 0.028 nan 8.360 nan 0.000 0.492 238 F N -0.404 119.021 119.950 -0.876 0.000 2.164 238 F HA 0.332 4.855 4.527 -0.006 0.000 0.287 238 F C 0.250 175.674 175.800 -0.627 0.000 1.086 238 F CA 0.556 58.029 58.000 -0.878 0.000 1.249 238 F CB 0.165 38.258 39.000 -1.513 0.000 1.059 238 F HN -0.058 nan 8.300 nan 0.000 0.490 239 F N 0.618 119.991 119.950 -0.961 0.000 2.492 239 F HA 0.552 5.075 4.527 -0.006 0.000 0.327 239 F C -0.195 175.256 175.800 -0.583 0.000 1.079 239 F CA -0.736 56.602 58.000 -1.102 0.000 0.967 239 F CB 1.261 39.136 39.000 -1.875 0.000 1.169 239 F HN -0.329 nan 8.300 nan 0.000 0.472 240 R N 2.475 122.759 120.500 -0.358 0.000 2.778 240 R HA 0.230 4.566 4.340 -0.005 0.000 0.277 240 R C -1.220 175.388 176.300 0.513 0.000 0.977 240 R CA -0.795 55.390 56.100 0.141 0.000 0.950 240 R CB 1.673 31.949 30.300 -0.041 0.000 1.165 240 R HN 0.684 nan 8.270 nan 0.000 0.474 241 W N 3.460 125.050 121.300 0.483 0.000 2.261 241 W HA 0.355 5.012 4.660 -0.005 0.000 0.323 241 W C -1.215 175.394 176.519 0.151 0.000 1.243 241 W CA -0.279 57.303 57.345 0.395 0.000 1.210 241 W CB 1.053 30.628 29.460 0.191 0.000 1.149 241 W HN 0.191 nan 8.180 nan 0.000 0.562 242 V N 7.498 127.044 119.914 -0.613 0.000 2.409 242 V HA 0.049 4.166 4.120 -0.005 0.000 0.291 242 V C 0.508 176.193 176.094 -0.683 0.000 1.020 242 V CA -0.449 61.505 62.300 -0.576 0.000 0.848 242 V CB 1.365 32.734 31.823 -0.756 0.000 0.990 242 V HN 0.722 nan 8.190 nan 0.000 0.430 243 N N 4.045 122.587 118.700 -0.264 0.000 2.530 243 N HA 0.127 4.864 4.740 -0.005 0.000 0.216 243 N C 0.175 175.533 175.510 -0.254 0.000 1.031 243 N CA 0.129 53.107 53.050 -0.121 0.000 1.063 243 N CB 0.096 38.634 38.487 0.086 0.000 1.346 243 N HN 0.493 nan 8.380 nan 0.000 0.515 244 N N 0.609 119.152 118.700 -0.260 0.000 2.284 244 N HA 0.334 5.071 4.740 -0.005 0.000 0.300 244 N C -0.564 174.845 175.510 -0.168 0.000 1.047 244 N CA -0.595 52.214 53.050 -0.402 0.000 0.821 244 N CB 2.576 40.822 38.487 -0.403 0.000 1.337 244 N HN 0.373 nan 8.380 nan 0.000 0.482 245 I N -0.654 119.933 120.570 0.030 0.000 2.836 245 I HA 0.167 4.333 4.170 -0.005 0.000 0.285 245 I C 1.005 177.120 176.117 -0.004 0.000 1.174 245 I CA -0.889 60.403 61.300 -0.013 0.000 1.405 245 I CB 0.371 38.369 38.000 -0.003 0.000 1.385 245 I HN 0.142 nan 8.210 nan 0.000 0.594 246 V N 3.457 123.355 119.914 -0.027 0.000 3.139 246 V HA 0.037 4.154 4.120 -0.005 0.000 0.307 246 V C 0.628 176.714 176.094 -0.014 0.000 1.095 246 V CA -0.888 61.398 62.300 -0.023 0.000 1.160 246 V CB 0.771 32.577 31.823 -0.028 0.000 1.003 246 V HN 1.072 nan 8.190 nan 0.000 0.489 247 C N 4.700 123.987 119.300 -0.023 0.000 2.632 247 C HA 0.366 4.822 4.460 -0.005 0.000 0.415 247 C C 2.232 177.206 174.990 -0.028 0.000 1.332 247 C CA 0.391 59.391 59.018 -0.031 0.000 1.874 247 C CB -0.045 27.665 27.740 -0.051 0.000 2.596 247 C HN 1.337 nan 8.230 nan 0.000 0.590 248 S N 3.505 119.189 115.700 -0.026 0.000 2.453 248 S HA -0.120 4.347 4.470 -0.005 0.000 0.231 248 S C 1.647 176.232 174.600 -0.025 0.000 1.005 248 S CA 1.170 59.357 58.200 -0.022 0.000 0.949 248 S CB -0.145 63.046 63.200 -0.015 0.000 0.774 248 S HN 0.869 nan 8.310 nan 0.000 0.510 249 K N 1.256 121.636 120.400 -0.033 0.000 2.190 249 K HA 0.187 4.504 4.320 -0.005 0.000 0.202 249 K C 2.023 178.605 176.600 -0.030 0.000 1.045 249 K CA 1.174 57.442 56.287 -0.032 0.000 0.976 249 K CB -0.445 32.030 32.500 -0.041 0.000 0.849 249 K HN 0.623 nan 8.250 nan 0.000 0.468 250 C N -1.781 117.498 119.300 -0.035 0.000 3.336 250 C HA 0.604 5.061 4.460 -0.005 0.000 0.291 250 C C 1.506 176.480 174.990 -0.027 0.000 1.363 250 C CA 0.004 59.003 59.018 -0.030 0.000 1.737 250 C CB -0.250 27.469 27.740 -0.035 0.000 2.274 250 C HN 0.582 nan 8.230 nan 0.000 0.663 251 G N 0.896 109.679 108.800 -0.027 0.000 2.189 251 G HA2 -0.027 3.930 3.960 -0.005 0.000 0.267 251 G HA3 -0.027 3.930 3.960 -0.005 0.000 0.267 251 G C 0.630 175.515 174.900 -0.025 0.000 0.975 251 G CA 0.530 45.615 45.100 -0.025 0.000 0.644 251 G HN 1.236 nan 8.290 nan 0.000 0.537 252 G N -0.042 108.741 108.800 -0.028 0.000 2.588 252 G HA2 0.577 4.533 3.960 -0.005 0.000 0.278 252 G HA3 0.577 4.533 3.960 -0.005 0.000 0.278 252 G C 0.289 175.172 174.900 -0.028 0.000 1.307 252 G CA 0.122 45.206 45.100 -0.027 0.000 1.016 252 G HN 0.968 nan 8.290 nan 0.000 0.503 253 E N -1.221 118.964 120.200 -0.026 0.000 2.404 253 E HA 0.427 4.774 4.350 -0.005 0.000 0.261 253 E C 0.250 176.833 176.600 -0.029 0.000 1.074 253 E CA -0.308 56.074 56.400 -0.029 0.000 0.917 253 E CB 0.628 30.313 29.700 -0.026 0.000 0.965 253 E HN 0.500 nan 8.360 nan 0.000 0.433 254 T N -0.523 114.009 114.554 -0.037 0.000 2.907 254 T HA 0.676 5.022 4.350 -0.005 0.000 0.290 254 T C -0.519 174.153 174.700 -0.048 0.000 1.066 254 T CA -1.358 60.730 62.100 -0.021 0.000 1.012 254 T CB 1.351 70.227 68.868 0.013 0.000 1.184 254 T HN 0.752 nan 8.240 nan 0.000 0.522 255 R N 0.061 120.560 120.500 -0.002 0.000 2.725 255 R HA 0.689 5.025 4.340 -0.005 0.000 0.277 255 R C -1.067 175.232 176.300 -0.002 0.000 0.987 255 R CA -0.788 55.297 56.100 -0.025 0.000 0.901 255 R CB 1.554 31.868 30.300 0.023 0.000 1.207 255 R HN 0.510 nan 8.270 nan 0.000 0.463 256 S N 1.670 117.337 115.700 -0.055 0.000 2.549 256 S HA 0.156 4.622 4.470 -0.005 0.000 0.283 256 S C -0.153 174.480 174.600 0.056 0.000 1.320 256 S CA -0.339 57.872 58.200 0.019 0.000 1.058 256 S CB 0.381 63.581 63.200 0.000 0.000 0.882 256 S HN 0.331 nan 8.310 nan 0.000 0.498 257 R N 1.962 122.517 120.500 0.092 0.000 2.349 257 R HA 0.279 4.616 4.340 -0.005 0.000 0.299 257 R C 0.447 176.769 176.300 0.038 0.000 1.027 257 R CA -0.676 55.446 56.100 0.036 0.000 0.958 257 R CB 0.381 30.693 30.300 0.020 0.000 1.047 257 R HN 0.505 nan 8.270 nan 0.000 0.468 258 D N 1.106 121.514 120.400 0.013 0.000 2.178 258 D HA -0.141 4.496 4.640 -0.005 0.000 0.201 258 D C -0.148 176.161 176.300 0.015 0.000 0.980 258 D CA 1.208 55.218 54.000 0.015 0.000 0.842 258 D CB 0.126 40.928 40.800 0.003 0.000 0.948 258 D HN 0.636 nan 8.370 nan 0.000 0.472 259 E N 0.782 120.985 120.200 0.005 0.000 2.180 259 E HA 0.470 4.816 4.350 -0.005 0.000 0.283 259 E C -0.354 176.253 176.600 0.012 0.000 1.061 259 E CA -0.678 55.723 56.400 0.002 0.000 0.861 259 E CB 1.225 30.918 29.700 -0.011 0.000 1.056 259 E HN -0.010 nan 8.360 nan 0.000 0.407 260 A N 4.247 127.074 122.820 0.010 0.000 2.327 260 A HA 0.296 4.612 4.320 -0.005 0.000 0.255 260 A C -0.184 177.401 177.584 0.001 0.000 1.099 260 A CA -0.550 51.492 52.037 0.009 0.000 0.801 260 A CB 0.379 19.377 19.000 -0.003 0.000 1.062 260 A HN 0.611 nan 8.150 nan 0.000 0.496 261 L N -0.405 120.813 121.223 -0.007 0.000 2.448 261 L HA 0.483 4.820 4.340 -0.005 0.000 0.258 261 L C 0.043 176.899 176.870 -0.024 0.000 1.104 261 L CA -0.186 54.648 54.840 -0.011 0.000 0.800 261 L CB 0.887 42.938 42.059 -0.013 0.000 1.241 261 L HN 0.559 nan 8.230 nan 0.000 0.472 262 L N 2.370 123.582 121.223 -0.019 0.000 2.296 262 L HA 0.353 4.690 4.340 -0.005 0.000 0.286 262 L C -1.987 174.868 176.870 -0.025 0.000 1.023 262 L CA -1.723 53.103 54.840 -0.022 0.000 0.812 262 L CB 1.386 43.437 42.059 -0.014 0.000 1.223 262 L HN 0.383 nan 8.230 nan 0.000 0.421 263 P HA -0.023 nan 4.420 nan 0.000 0.254 263 P C 0.341 177.637 177.300 -0.006 0.000 1.467 263 P CA -0.016 63.067 63.100 -0.028 0.000 1.281 263 P CB -0.186 31.495 31.700 -0.030 0.000 1.754 264 N N 2.146 120.847 118.700 0.001 0.000 2.165 264 N HA -0.310 4.426 4.740 -0.005 0.000 0.175 264 N C 0.721 176.237 175.510 0.010 0.000 0.833 264 N CA 2.757 55.813 53.050 0.010 0.000 0.886 264 N CB -0.942 37.557 38.487 0.020 0.000 1.015 264 N HN 0.364 nan 8.380 nan 0.000 0.938 265 D N -4.304 116.108 120.400 0.021 0.000 1.068 265 D HA -0.013 4.624 4.640 -0.005 0.000 0.853 265 D C 0.201 176.512 176.300 0.020 0.000 0.459 265 D CA 0.149 54.154 54.000 0.010 0.000 1.343 265 D CB -0.977 39.825 40.800 0.002 0.000 1.269 265 D HN 0.098 nan 8.370 nan 0.000 0.405 266 D N 0.822 121.258 120.400 0.060 0.000 2.224 266 D HA -0.011 4.626 4.640 -0.005 0.000 0.205 266 D C 1.418 177.860 176.300 0.236 0.000 0.965 266 D CA 0.987 55.054 54.000 0.112 0.000 0.852 266 D CB 0.241 41.138 40.800 0.161 0.000 0.947 266 D HN 0.341 nan 8.370 nan 0.000 0.494 267 E N -0.624 119.699 120.200 0.205 0.000 2.208 267 E HA -0.032 4.315 4.350 -0.005 0.000 0.193 267 E C 2.093 178.795 176.600 0.170 0.000 0.988 267 E CA 0.276 56.823 56.400 0.245 0.000 0.828 267 E CB 0.162 29.899 29.700 0.062 0.000 0.763 267 E HN 0.320 nan 8.360 nan 0.000 0.478 268 L N 0.820 122.088 121.223 0.076 0.000 2.109 268 L HA -0.136 4.201 4.340 -0.005 0.000 0.207 268 L C 2.137 179.007 176.870 0.000 0.000 1.086 268 L CA 0.687 55.544 54.840 0.028 0.000 0.760 268 L CB -0.247 41.807 42.059 -0.009 0.000 0.910 268 L HN -0.033 nan 8.230 nan 0.000 0.437 269 K N -0.396 119.963 120.400 -0.069 0.000 2.152 269 K HA -0.184 4.132 4.320 -0.005 0.000 0.206 269 K C 1.269 177.659 176.600 -0.349 0.000 1.048 269 K CA 1.445 57.563 56.287 -0.283 0.000 0.933 269 K CB -0.528 31.689 32.500 -0.472 0.000 0.721 269 K HN 0.443 nan 8.250 nan 0.000 0.447 270 W N 0.197 121.544 121.300 0.079 0.000 3.067 270 W HA 0.249 4.907 4.660 -0.004 0.000 0.417 270 W C 0.784 177.407 176.519 0.175 0.000 1.029 270 W CA 0.109 57.508 57.345 0.090 0.000 1.992 270 W CB 0.367 29.824 29.460 -0.005 0.000 1.122 270 W HN 0.302 nan 8.180 nan 0.000 0.681 271 G N 0.635 109.591 108.800 0.260 0.000 2.159 271 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.256 271 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.256 271 G C 0.349 175.322 174.900 0.121 0.000 0.977 271 G CA -0.214 44.984 45.100 0.164 0.000 0.652 271 G HN 0.474 nan 8.290 nan 0.000 0.531 272 A N -0.061 122.837 122.820 0.130 0.000 2.438 272 A HA 0.657 4.974 4.320 -0.005 0.000 0.280 272 A C 1.186 178.739 177.584 -0.052 0.000 1.160 272 A CA 1.055 53.063 52.037 -0.049 0.000 0.821 272 A CB 0.234 19.089 19.000 -0.241 0.000 1.101 272 A HN 0.444 nan 8.150 nan 0.000 0.515 273 K N 1.703 122.065 120.400 -0.064 0.000 2.242 273 K HA 0.016 4.333 4.320 -0.005 0.000 0.200 273 K C -0.013 176.541 176.600 -0.077 0.000 1.050 273 K CA 0.712 56.964 56.287 -0.059 0.000 0.981 273 K CB 0.149 32.620 32.500 -0.048 0.000 0.795 273 K HN 0.822 nan 8.250 nan 0.000 0.477 274 N N 0.577 119.213 118.700 -0.107 0.000 2.400 274 N HA 0.280 5.017 4.740 -0.005 0.000 0.288 274 N C -1.577 173.820 175.510 -0.188 0.000 1.024 274 N CA -0.535 52.446 53.050 -0.116 0.000 0.894 274 N CB 2.394 40.824 38.487 -0.094 0.000 1.173 274 N HN -0.238 nan 8.380 nan 0.000 0.487 275 V N 1.640 121.462 119.914 -0.154 0.000 2.483 275 V HA 0.252 4.369 4.120 -0.005 0.000 0.297 275 V C -0.295 175.732 176.094 -0.113 0.000 1.027 275 V CA -0.809 61.377 62.300 -0.190 0.000 0.855 275 V CB 1.564 33.295 31.823 -0.152 0.000 0.995 275 V HN 0.652 nan 8.190 nan 0.000 0.424 276 E N 2.944 123.071 120.200 -0.122 0.000 2.313 276 E HA 0.262 4.609 4.350 -0.005 0.000 0.272 276 E C -0.366 176.230 176.600 -0.007 0.000 1.038 276 E CA -0.437 55.963 56.400 -0.000 0.000 0.863 276 E CB 1.596 31.383 29.700 0.145 0.000 1.060 276 E HN 0.681 nan 8.360 nan 0.000 0.402 277 N N 2.093 120.864 118.700 0.118 0.000 2.462 277 N HA 0.051 4.787 4.740 -0.005 0.000 0.242 277 N C -1.003 174.709 175.510 0.337 0.000 1.010 277 N CA -0.283 52.863 53.050 0.160 0.000 0.939 277 N CB 0.401 38.967 38.487 0.130 0.000 1.127 277 N HN 0.458 nan 8.380 nan 0.000 0.509 278 H N 3.467 122.604 119.070 0.111 0.000 2.787 278 H HA 0.025 4.577 4.556 -0.005 0.000 0.275 278 H C -1.015 174.378 175.328 0.108 0.000 1.183 278 H CA -0.582 55.519 56.048 0.089 0.000 1.290 278 H CB 0.508 30.293 29.762 0.038 0.000 1.438 278 H HN 0.542 nan 8.280 nan 0.000 0.487 279 Y N 2.645 123.005 120.300 0.099 0.000 2.316 279 Y HA 0.136 4.683 4.550 -0.006 0.000 0.331 279 Y C -0.208 175.710 175.900 0.030 0.000 1.083 279 Y CA -0.858 57.274 58.100 0.053 0.000 1.206 279 Y CB 0.754 39.237 38.460 0.038 0.000 1.195 279 Y HN 0.585 nan 8.280 nan 0.000 0.497 280 C N 7.986 127.030 119.300 -0.427 0.000 2.246 280 C HA 0.228 4.685 4.460 -0.005 0.000 0.329 280 C C 1.199 175.937 174.990 -0.420 0.000 1.221 280 C CA -0.717 58.112 59.018 -0.313 0.000 1.697 280 C CB -0.997 26.605 27.740 -0.230 0.000 2.312 280 C HN 0.975 nan 8.230 nan 0.000 0.509 281 D N 3.241 123.594 120.400 -0.078 0.000 2.144 281 D HA -0.098 4.538 4.640 -0.005 0.000 0.200 281 D C 2.110 178.405 176.300 -0.007 0.000 0.978 281 D CA 1.615 55.652 54.000 0.061 0.000 0.833 281 D CB 0.012 40.885 40.800 0.122 0.000 0.961 281 D HN 0.794 nan 8.370 nan 0.000 0.470 282 A N 0.448 123.245 122.820 -0.038 0.000 1.902 282 A HA -0.162 4.155 4.320 -0.005 0.000 0.217 282 A C 2.383 179.936 177.584 -0.051 0.000 1.181 282 A CA 1.130 53.148 52.037 -0.032 0.000 0.623 282 A CB -0.681 18.300 19.000 -0.031 0.000 0.818 282 A HN 0.340 nan 8.150 nan 0.000 0.443 283 C N -1.839 117.402 119.300 -0.098 0.000 2.618 283 C HA 0.263 4.720 4.460 -0.005 0.000 0.264 283 C C 0.991 175.907 174.990 -0.123 0.000 1.334 283 C CA 0.113 59.070 59.018 -0.102 0.000 1.731 283 C CB -1.062 26.608 27.740 -0.117 0.000 1.852 283 C HN 0.689 nan 8.230 nan 0.000 0.566 284 Q N -0.666 119.035 119.800 -0.164 0.000 2.439 284 Q HA -0.197 4.140 4.340 -0.005 0.000 0.325 284 Q C -0.940 174.900 176.000 -0.266 0.000 1.372 284 Q CA 0.487 56.206 55.803 -0.140 0.000 0.909 284 Q CB -1.205 27.561 28.738 0.046 0.000 1.167 284 Q HN 0.611 nan 8.270 nan 0.000 0.418 285 L N -0.499 120.356 121.223 -0.613 0.000 2.409 285 L HA 0.619 4.956 4.340 -0.005 0.000 0.272 285 L C -0.508 176.093 176.870 -0.448 0.000 0.980 285 L CA -0.211 54.404 54.840 -0.376 0.000 0.826 285 L CB 2.129 44.059 42.059 -0.215 0.000 1.268 285 L HN 0.100 nan 8.230 nan 0.000 0.407 286 S N 4.823 120.476 115.700 -0.077 0.000 2.510 286 S HA 0.393 4.860 4.470 -0.005 0.000 0.279 286 S C -0.371 174.247 174.600 0.031 0.000 1.284 286 S CA -0.368 57.892 58.200 0.101 0.000 1.059 286 S CB -0.202 63.107 63.200 0.182 0.000 0.901 286 S HN 0.706 nan 8.310 nan 0.000 0.491 287 N N 4.512 123.243 118.700 0.050 0.000 2.400 287 N HA 0.277 5.014 4.740 -0.005 0.000 0.288 287 N C -0.819 174.709 175.510 0.030 0.000 1.024 287 N CA -0.575 52.497 53.050 0.038 0.000 0.894 287 N CB 1.451 39.963 38.487 0.042 0.000 1.173 287 N HN 0.632 nan 8.380 nan 0.000 0.487 288 R N 1.328 121.828 120.500 0.000 0.000 2.265 288 R HA 0.310 4.647 4.340 -0.005 0.000 0.314 288 R C -0.725 175.539 176.300 -0.060 0.000 1.053 288 R CA -0.364 55.712 56.100 -0.040 0.000 0.931 288 R CB 0.687 30.970 30.300 -0.029 0.000 1.024 288 R HN 0.434 nan 8.270 nan 0.000 0.457 289 F N 5.163 124.882 119.950 -0.386 0.000 2.359 289 F HA 0.419 4.943 4.527 -0.005 0.000 0.370 289 F C -2.472 173.125 175.800 -0.339 0.000 1.077 289 F CA -3.423 54.325 58.000 -0.421 0.000 1.136 289 F CB 1.131 39.693 39.000 -0.731 0.000 1.387 289 F HN 0.361 nan 8.300 nan 0.000 0.468 290 P HA 0.204 nan 4.420 nan 0.000 0.275 290 P C -0.682 175.911 177.300 -1.179 0.000 1.227 290 P CA -0.237 62.336 63.100 -0.879 0.000 0.781 290 P CB 0.582 31.625 31.700 -1.096 0.000 0.906 291 R N 3.392 123.399 120.500 -0.823 0.000 2.565 291 R HA 0.250 4.586 4.340 -0.005 0.000 0.286 291 R C -0.369 175.738 176.300 -0.321 0.000 1.256 291 R CA -0.430 55.329 56.100 -0.567 0.000 1.238 291 R CB -0.638 29.451 30.300 -0.353 0.000 1.153 291 R HN 0.570 nan 8.270 nan 0.000 0.553 292 Y N 0.994 121.222 120.300 -0.120 0.000 2.359 292 Y HA 0.042 4.588 4.550 -0.006 0.000 0.330 292 Y C 1.781 177.713 175.900 0.054 0.000 1.143 292 Y CA 0.185 58.282 58.100 -0.004 0.000 1.318 292 Y CB 0.863 39.322 38.460 -0.001 0.000 1.234 292 Y HN 0.409 nan 8.280 nan 0.000 0.522 293 N N 1.741 120.593 118.700 0.255 0.000 2.273 293 N HA -0.065 4.672 4.740 -0.005 0.000 0.192 293 N C -0.348 175.311 175.510 0.248 0.000 1.132 293 N CA 0.005 53.160 53.050 0.175 0.000 0.887 293 N CB 0.303 38.836 38.487 0.077 0.000 1.048 293 N HN 0.714 nan 8.380 nan 0.000 0.490 294 N N 2.411 121.282 118.700 0.285 0.000 2.401 294 N HA 0.094 4.831 4.740 -0.005 0.000 0.255 294 N C -1.730 173.931 175.510 0.250 0.000 1.110 294 N CA -1.643 51.576 53.050 0.282 0.000 0.949 294 N CB 1.427 40.156 38.487 0.402 0.000 1.110 294 N HN 0.085 nan 8.380 nan 0.000 0.490 295 P HA -0.191 nan 4.420 nan 0.000 0.219 295 P C 0.804 178.226 177.300 0.203 0.000 1.146 295 P CA 1.104 64.370 63.100 0.277 0.000 0.808 295 P CB 0.266 32.179 31.700 0.356 0.000 0.779 296 E N 0.556 120.857 120.200 0.169 0.000 2.077 296 E HA -0.232 4.114 4.350 -0.005 0.000 0.193 296 E C 2.079 178.614 176.600 -0.107 0.000 0.989 296 E CA 1.228 57.692 56.400 0.106 0.000 0.800 296 E CB -0.121 29.700 29.700 0.201 0.000 0.746 296 E HN -0.094 nan 8.360 nan 0.000 0.452 297 K N 0.808 121.033 120.400 -0.291 0.000 2.103 297 K HA -0.126 4.190 4.320 -0.005 0.000 0.207 297 K C 2.019 178.366 176.600 -0.422 0.000 1.048 297 K CA 1.219 57.047 56.287 -0.765 0.000 0.930 297 K CB -0.354 31.567 32.500 -0.965 0.000 0.716 297 K HN 0.200 nan 8.250 nan 0.000 0.444 298 L N 0.077 121.239 121.223 -0.102 0.000 2.141 298 L HA -0.098 4.239 4.340 -0.005 0.000 0.209 298 L C 2.102 179.013 176.870 0.068 0.000 1.094 298 L CA 0.696 55.576 54.840 0.065 0.000 0.763 298 L CB -0.418 41.844 42.059 0.338 0.000 0.908 298 L HN 0.117 nan 8.230 nan 0.000 0.437 299 L N -0.244 121.049 121.223 0.116 0.000 2.265 299 L HA -0.188 4.149 4.340 -0.005 0.000 0.215 299 L C 2.555 179.410 176.870 -0.024 0.000 1.117 299 L CA 1.105 56.053 54.840 0.181 0.000 0.782 299 L CB -0.400 41.801 42.059 0.237 0.000 0.914 299 L HN 0.334 nan 8.230 nan 0.000 0.441 300 E N -0.037 120.064 120.200 -0.164 0.000 2.060 300 E HA -0.169 4.178 4.350 -0.005 0.000 0.189 300 E C 2.172 178.598 176.600 -0.288 0.000 0.974 300 E CA 1.517 57.780 56.400 -0.228 0.000 0.808 300 E CB 0.119 29.636 29.700 -0.305 0.000 0.768 300 E HN 0.487 nan 8.360 nan 0.000 0.453 301 T N -1.743 112.616 114.554 -0.325 0.000 2.896 301 T HA -0.009 4.338 4.350 -0.005 0.000 0.263 301 T C 1.008 175.425 174.700 -0.471 0.000 1.050 301 T CA 0.725 62.638 62.100 -0.312 0.000 1.140 301 T CB -0.225 68.523 68.868 -0.199 0.000 0.877 301 T HN 0.233 nan 8.240 nan 0.000 0.457 302 R N 0.374 120.454 120.500 -0.701 0.000 3.651 302 R HA -0.134 4.203 4.340 -0.005 0.000 0.292 302 R C -0.256 174.964 176.300 -1.800 0.000 1.161 302 R CA 0.390 55.693 56.100 -1.328 0.000 0.787 302 R CB -2.708 26.945 30.300 -1.077 0.000 1.249 302 R HN 0.874 nan 8.270 nan 0.000 0.476 303 C N -4.387 114.025 119.300 -1.481 0.000 3.312 303 C HA 0.938 5.394 4.460 -0.005 0.000 0.332 303 C C 0.484 175.377 174.990 -0.163 0.000 1.340 303 C CA 0.075 58.593 59.018 -0.833 0.000 1.265 303 C CB 1.868 29.377 27.740 -0.386 0.000 1.563 303 C HN 0.771 nan 8.230 nan 0.000 0.471 304 G N 1.327 110.236 108.800 0.181 0.000 2.356 304 G HA2 0.453 4.410 3.960 -0.005 0.000 0.266 304 G HA3 0.453 4.410 3.960 -0.005 0.000 0.266 304 G C -1.478 173.566 174.900 0.240 0.000 1.312 304 G CA -0.646 44.686 45.100 0.388 0.000 0.922 304 G HN 1.003 nan 8.290 nan 0.000 0.480 305 R N -1.711 118.891 120.500 0.170 0.000 2.936 305 R HA 0.534 4.871 4.340 -0.005 0.000 0.218 305 R C 1.258 177.805 176.300 0.412 0.000 1.528 305 R CA -0.066 55.907 56.100 -0.212 0.000 1.005 305 R CB -0.004 30.123 30.300 -0.289 0.000 2.099 305 R HN 0.512 nan 8.270 nan 0.000 0.527 306 c N 0.874 119.741 118.600 0.445 0.000 2.448 306 c HA 0.002 4.569 4.570 -0.005 0.000 0.280 306 c C 2.494 176.836 174.090 0.419 0.000 1.398 306 c CA 0.711 57.337 56.329 0.497 0.000 1.774 306 c CB -1.444 41.395 42.510 0.549 0.000 1.888 306 c HN 1.003 nan 8.230 nan 0.000 0.519 307 G N 1.255 110.265 108.800 0.350 0.000 2.514 307 G HA2 -0.256 3.701 3.960 -0.005 0.000 0.217 307 G HA3 -0.256 3.701 3.960 -0.005 0.000 0.217 307 G C 1.376 176.507 174.900 0.385 0.000 1.198 307 G CA 1.295 46.582 45.100 0.312 0.000 0.780 307 G HN 0.559 nan 8.290 nan 0.000 0.565 308 E N -0.035 120.429 120.200 0.440 0.000 2.051 308 E HA -0.106 4.241 4.350 -0.005 0.000 0.192 308 E C 2.129 178.980 176.600 0.418 0.000 0.991 308 E CA 1.165 57.861 56.400 0.494 0.000 0.799 308 E CB -0.296 29.764 29.700 0.599 0.000 0.748 308 E HN 0.675 nan 8.360 nan 0.000 0.449 309 W N 0.921 122.364 121.300 0.238 0.000 2.333 309 W HA -0.157 4.500 4.660 -0.006 0.000 0.316 309 W C 2.577 179.116 176.519 0.034 0.000 1.215 309 W CA 1.545 58.901 57.345 0.018 0.000 1.278 309 W CB -0.929 28.685 29.460 0.256 0.000 1.154 309 W HN 0.102 nan 8.180 nan 0.000 0.486 310 A N -0.079 122.961 122.820 0.367 0.000 1.902 310 A HA -0.245 4.071 4.320 -0.005 0.000 0.217 310 A C 1.966 179.775 177.584 0.375 0.000 1.181 310 A CA 2.029 54.228 52.037 0.270 0.000 0.623 310 A CB -1.047 18.033 19.000 0.133 0.000 0.818 310 A HN 0.366 nan 8.150 nan 0.000 0.443 311 N N -0.022 118.966 118.700 0.481 0.000 2.039 311 N HA -0.176 4.560 4.740 -0.005 0.000 0.193 311 N C 1.861 177.605 175.510 0.391 0.000 1.044 311 N CA 1.912 55.306 53.050 0.572 0.000 0.847 311 N CB -1.051 37.739 38.487 0.505 0.000 1.030 311 N HN 0.452 nan 8.380 nan 0.000 0.422 312 C N -0.276 119.213 119.300 0.315 0.000 2.429 312 C HA -0.028 4.429 4.460 -0.005 0.000 0.277 312 C C 2.671 177.773 174.990 0.186 0.000 1.262 312 C CA 0.525 59.726 59.018 0.306 0.000 1.733 312 C CB -1.939 26.027 27.740 0.376 0.000 2.010 312 C HN 0.509 nan 8.230 nan 0.000 0.483 313 F N 1.832 121.657 119.950 -0.209 0.000 2.161 313 F HA -0.113 4.411 4.527 -0.006 0.000 0.300 313 F C 2.335 177.990 175.800 -0.242 0.000 1.089 313 F CA 2.346 60.032 58.000 -0.523 0.000 1.282 313 F CB -0.676 37.831 39.000 -0.823 0.000 1.010 313 F HN 0.201 nan 8.300 nan 0.000 0.485 314 T N 1.874 116.326 114.554 -0.171 0.000 2.777 314 T HA -0.180 4.166 4.350 -0.005 0.000 0.266 314 T C 2.226 176.524 174.700 -0.671 0.000 1.040 314 T CA 1.245 63.125 62.100 -0.367 0.000 1.141 314 T CB -0.631 68.112 68.868 -0.208 0.000 0.868 314 T HN 0.294 nan 8.240 nan 0.000 0.444 315 L N 0.894 121.666 121.223 -0.752 0.000 2.013 315 L HA -0.207 4.130 4.340 -0.005 0.000 0.212 315 L C 2.486 179.242 176.870 -0.190 0.000 1.073 315 L CA 1.937 56.533 54.840 -0.407 0.000 0.753 315 L CB -0.876 41.198 42.059 0.026 0.000 0.890 315 L HN 0.398 nan 8.230 nan 0.000 0.432 316 C N -0.536 118.658 119.300 -0.176 0.000 2.432 316 C HA -0.208 4.249 4.460 -0.005 0.000 0.277 316 C C 2.995 177.880 174.990 -0.175 0.000 1.249 316 C CA 0.903 59.841 59.018 -0.133 0.000 1.725 316 C CB -1.328 26.363 27.740 -0.082 0.000 2.028 316 C HN 0.748 nan 8.230 nan 0.000 0.477 317 C N 0.370 119.454 119.300 -0.360 0.000 2.376 317 C HA -0.151 4.306 4.460 -0.005 0.000 0.275 317 C C 2.906 177.945 174.990 0.081 0.000 1.200 317 C CA 0.970 59.895 59.018 -0.154 0.000 1.756 317 C CB -1.316 26.236 27.740 -0.314 0.000 2.050 317 C HN 0.559 nan 8.230 nan 0.000 0.460 318 R N 0.936 121.426 120.500 -0.017 0.000 2.096 318 R HA -0.055 4.282 4.340 -0.005 0.000 0.235 318 R C 2.351 178.669 176.300 0.030 0.000 1.127 318 R CA 1.656 57.781 56.100 0.041 0.000 0.968 318 R CB -1.279 29.045 30.300 0.040 0.000 0.861 318 R HN 0.596 nan 8.270 nan 0.000 0.440 319 A N 0.672 123.495 122.820 0.005 0.000 1.978 319 A HA -0.105 4.212 4.320 -0.005 0.000 0.220 319 A C 2.169 179.744 177.584 -0.015 0.000 1.170 319 A CA 1.128 53.167 52.037 0.003 0.000 0.636 319 A CB -0.431 18.569 19.000 0.001 0.000 0.810 319 A HN 0.237 nan 8.150 nan 0.000 0.448 320 L N -1.469 119.753 121.223 -0.002 0.000 2.591 320 L HA 0.207 4.544 4.340 -0.005 0.000 0.228 320 L C 1.554 178.305 176.870 -0.198 0.000 1.133 320 L CA 0.604 55.410 54.840 -0.057 0.000 0.880 320 L CB 0.108 42.196 42.059 0.049 0.000 1.033 320 L HN 0.599 nan 8.230 nan 0.000 0.450 321 G N -0.744 107.980 108.800 -0.127 0.000 2.141 321 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.231 321 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.231 321 G C 0.100 174.861 174.900 -0.231 0.000 0.984 321 G CA -0.573 44.428 45.100 -0.166 0.000 0.660 321 G HN 0.150 nan 8.290 nan 0.000 0.525 322 F N 1.797 121.743 119.950 -0.006 0.000 2.443 322 F HA 0.396 4.919 4.527 -0.006 0.000 0.353 322 F C 1.233 177.066 175.800 0.055 0.000 1.101 322 F CA -0.391 57.617 58.000 0.014 0.000 1.226 322 F CB 0.651 39.653 39.000 0.003 0.000 1.140 322 F HN 0.089 nan 8.300 nan 0.000 0.557 323 E N 2.169 122.522 120.200 0.254 0.000 2.415 323 E HA 0.425 4.772 4.350 -0.005 0.000 0.263 323 E C -0.543 176.317 176.600 0.433 0.000 0.995 323 E CA -0.111 56.457 56.400 0.280 0.000 0.915 323 E CB 0.784 30.578 29.700 0.156 0.000 0.951 323 E HN 0.635 nan 8.360 nan 0.000 0.449 324 A N 3.988 127.104 122.820 0.493 0.000 2.517 324 A HA 0.510 4.827 4.320 -0.005 0.000 0.297 324 A C -0.886 176.920 177.584 0.370 0.000 1.050 324 A CA -0.804 51.504 52.037 0.451 0.000 0.694 324 A CB 1.302 20.437 19.000 0.225 0.000 1.277 324 A HN 0.582 nan 8.150 nan 0.000 0.400 325 R N 0.516 121.201 120.500 0.310 0.000 2.589 325 R HA 0.463 4.799 4.340 -0.005 0.000 0.293 325 R C -1.309 175.152 176.300 0.269 0.000 0.963 325 R CA -0.580 55.640 56.100 0.200 0.000 0.905 325 R CB 1.845 32.124 30.300 -0.034 0.000 1.144 325 R HN 0.731 nan 8.270 nan 0.000 0.459 326 Y N 2.272 122.713 120.300 0.234 0.000 2.336 326 Y HA 0.309 4.856 4.550 -0.005 0.000 0.335 326 Y C -0.776 175.226 175.900 0.170 0.000 1.046 326 Y CA -0.418 57.824 58.100 0.236 0.000 1.198 326 Y CB 0.963 39.646 38.460 0.372 0.000 1.182 326 Y HN 0.226 nan 8.280 nan 0.000 0.502 327 V N 7.662 127.313 119.914 -0.439 0.000 2.357 327 V HA 0.120 4.237 4.120 -0.005 0.000 0.284 327 V C -1.034 174.566 176.094 -0.824 0.000 1.018 327 V CA -0.848 61.077 62.300 -0.625 0.000 0.841 327 V CB 0.774 31.968 31.823 -1.047 0.000 0.991 327 V HN 0.840 nan 8.190 nan 0.000 0.437 328 W N 5.655 126.649 121.300 -0.509 0.000 2.376 328 W HA 0.561 5.220 4.660 -0.002 0.000 0.312 328 W C -0.386 175.918 176.519 -0.357 0.000 1.060 328 W CA -0.516 56.611 57.345 -0.363 0.000 1.221 328 W CB 1.150 30.635 29.460 0.043 0.000 1.281 328 W HN 0.580 nan 8.180 nan 0.000 0.456 329 D N 4.723 124.536 120.400 -0.980 0.000 2.274 329 D HA 0.002 4.639 4.640 -0.005 0.000 0.239 329 D C 0.619 176.179 176.300 -1.232 0.000 1.104 329 D CA -0.327 53.151 54.000 -0.870 0.000 0.840 329 D CB 0.872 41.406 40.800 -0.444 0.000 1.100 329 D HN 0.574 nan 8.370 nan 0.000 0.477 330 Y N 2.642 122.157 120.300 -1.308 0.000 2.241 330 Y HA -0.248 4.298 4.550 -0.007 0.000 0.286 330 Y C 2.105 177.759 175.900 -0.410 0.000 1.166 330 Y CA 2.183 59.697 58.100 -0.976 0.000 1.203 330 Y CB 0.082 38.320 38.460 -0.371 0.000 0.977 330 Y HN 0.474 nan 8.280 nan 0.000 0.529 331 T N -2.537 111.897 114.554 -0.200 0.000 3.434 331 T HA 0.075 4.422 4.350 -0.005 0.000 0.249 331 T C -0.172 174.482 174.700 -0.077 0.000 1.050 331 T CA 0.364 62.415 62.100 -0.082 0.000 0.952 331 T CB -0.703 68.166 68.868 0.002 0.000 1.046 331 T HN 0.390 nan 8.240 nan 0.000 0.590 332 D N 0.526 120.828 120.400 -0.165 0.000 2.739 332 D HA -0.157 4.480 4.640 -0.005 0.000 0.240 332 D C -0.287 176.074 176.300 0.102 0.000 1.114 332 D CA 1.017 54.993 54.000 -0.040 0.000 0.695 332 D CB -1.775 39.031 40.800 0.010 0.000 1.078 332 D HN 0.733 nan 8.370 nan 0.000 0.434 333 H N -1.126 117.897 119.070 -0.078 0.000 2.928 333 H HA 0.731 5.284 4.556 -0.005 0.000 0.371 333 H C -0.915 174.371 175.328 -0.070 0.000 1.186 333 H CA -0.501 55.568 56.048 0.036 0.000 1.134 333 H CB 1.955 31.794 29.762 0.128 0.000 1.824 333 H HN -0.023 nan 8.280 nan 0.000 0.554 334 V N 1.034 120.610 119.914 -0.563 0.000 3.049 334 V HA 0.817 4.933 4.120 -0.005 0.000 0.309 334 V C -1.296 174.523 176.094 -0.458 0.000 1.148 334 V CA -0.611 61.343 62.300 -0.578 0.000 0.990 334 V CB 1.646 33.236 31.823 -0.389 0.000 1.039 334 V HN 1.012 nan 8.190 nan 0.000 0.430 335 W N 0.831 121.846 121.300 -0.476 0.000 3.056 335 W HA 0.904 5.561 4.660 -0.004 0.000 0.426 335 W C -1.185 175.263 176.519 -0.119 0.000 1.023 335 W CA -0.301 56.899 57.345 -0.241 0.000 1.259 335 W CB 0.704 30.099 29.460 -0.109 0.000 1.446 335 W HN 0.646 nan 8.180 nan 0.000 0.629 336 T N 0.906 115.669 114.554 0.349 0.000 2.906 336 T HA 0.529 4.875 4.350 -0.005 0.000 0.295 336 T C -1.447 173.522 174.700 0.447 0.000 1.061 336 T CA -0.694 61.593 62.100 0.312 0.000 1.000 336 T CB 2.330 71.448 68.868 0.417 0.000 1.103 336 T HN 0.405 nan 8.240 nan 0.000 0.486 337 E N 0.749 121.181 120.200 0.388 0.000 2.288 337 E HA 0.690 5.037 4.350 -0.005 0.000 0.268 337 E C -1.393 175.557 176.600 0.583 0.000 0.885 337 E CA -0.873 55.825 56.400 0.497 0.000 0.767 337 E CB 2.405 32.393 29.700 0.481 0.000 1.220 337 E HN 0.228 nan 8.360 nan 0.000 0.427 338 V N 2.703 122.960 119.914 0.572 0.000 2.577 338 V HA 0.178 4.295 4.120 -0.005 0.000 0.303 338 V C -1.136 175.093 176.094 0.224 0.000 1.042 338 V CA -0.925 61.615 62.300 0.399 0.000 0.872 338 V CB 1.272 33.137 31.823 0.070 0.000 0.998 338 V HN 0.637 nan 8.190 nan 0.000 0.423 339 Y N 2.974 123.061 120.300 -0.355 0.000 2.442 339 Y HA 0.334 4.881 4.550 -0.005 0.000 0.330 339 Y C 0.873 176.602 175.900 -0.284 0.000 1.129 339 Y CA 0.410 58.050 58.100 -0.767 0.000 1.365 339 Y CB 1.341 39.013 38.460 -1.315 0.000 1.233 339 Y HN 0.647 nan 8.280 nan 0.000 0.529 340 S N 8.410 123.615 115.700 -0.825 0.000 2.488 340 S HA 0.334 4.801 4.470 -0.005 0.000 0.310 340 S C -1.879 172.229 174.600 -0.820 0.000 1.093 340 S CA -1.732 56.125 58.200 -0.572 0.000 1.129 340 S CB 0.597 63.580 63.200 -0.361 0.000 0.989 340 S HN 0.581 nan 8.310 nan 0.000 0.479 341 P HA -0.081 nan 4.420 nan 0.000 0.216 341 P C 1.528 178.721 177.300 -0.179 0.000 1.150 341 P CA 0.952 63.908 63.100 -0.241 0.000 0.837 341 P CB 0.125 31.797 31.700 -0.047 0.000 0.786 342 S N -0.515 115.091 115.700 -0.156 0.000 2.359 342 S HA -0.211 4.256 4.470 -0.005 0.000 0.224 342 S C 1.780 176.306 174.600 -0.123 0.000 1.035 342 S CA 1.368 59.504 58.200 -0.107 0.000 1.018 342 S CB -0.741 62.405 63.200 -0.090 0.000 0.876 342 S HN 0.357 nan 8.310 nan 0.000 0.448 343 Q N -0.014 119.676 119.800 -0.182 0.000 2.360 343 Q HA 0.188 4.525 4.340 -0.005 0.000 0.202 343 Q C -0.441 175.461 176.000 -0.164 0.000 0.915 343 Q CA -0.088 55.624 55.803 -0.152 0.000 0.943 343 Q CB 0.276 28.924 28.738 -0.151 0.000 1.064 343 Q HN 0.382 nan 8.270 nan 0.000 0.511 344 Q N 0.855 120.508 119.800 -0.246 0.000 2.435 344 Q HA -0.219 4.118 4.340 -0.005 0.000 0.312 344 Q C -0.550 175.372 176.000 -0.130 0.000 1.333 344 Q CA 1.108 56.797 55.803 -0.189 0.000 0.883 344 Q CB -1.358 27.369 28.738 -0.018 0.000 1.170 344 Q HN 0.561 nan 8.270 nan 0.000 0.443 345 R N -2.454 117.831 120.500 -0.359 0.000 2.692 345 R HA 0.534 4.871 4.340 -0.005 0.000 0.269 345 R C -1.407 174.797 176.300 -0.161 0.000 1.030 345 R CA -0.995 55.067 56.100 -0.064 0.000 0.882 345 R CB 0.527 30.846 30.300 0.030 0.000 1.250 345 R HN -0.011 nan 8.270 nan 0.000 0.465 346 W N 1.860 123.291 121.300 0.217 0.000 2.272 346 W HA 0.439 5.097 4.660 -0.005 0.000 0.318 346 W C -0.125 176.490 176.519 0.161 0.000 1.255 346 W CA -0.377 57.120 57.345 0.253 0.000 1.200 346 W CB 0.862 30.504 29.460 0.303 0.000 1.170 346 W HN 0.226 nan 8.180 nan 0.000 0.549 347 L N 3.668 125.125 121.223 0.390 0.000 2.313 347 L HA 0.238 4.575 4.340 -0.005 0.000 0.283 347 L C 0.074 177.164 176.870 0.367 0.000 1.013 347 L CA -1.389 53.614 54.840 0.271 0.000 0.816 347 L CB 1.062 43.187 42.059 0.109 0.000 1.236 347 L HN 0.408 nan 8.230 nan 0.000 0.419 348 H N 2.687 121.916 119.070 0.266 0.000 3.034 348 H HA 0.147 4.699 4.556 -0.006 0.000 0.324 348 H C -1.162 174.282 175.328 0.194 0.000 1.015 348 H CA 0.006 56.243 56.048 0.315 0.000 1.429 348 H CB 0.532 30.450 29.762 0.260 0.000 1.429 348 H HN 0.571 nan 8.280 nan 0.000 0.585 349 C N 5.929 125.154 119.300 -0.124 0.000 2.446 349 C HA 0.253 4.710 4.460 -0.005 0.000 0.329 349 C C -0.798 174.056 174.990 -0.227 0.000 1.166 349 C CA -0.931 57.950 59.018 -0.227 0.000 1.341 349 C CB 0.818 28.601 27.740 0.070 0.000 1.970 349 C HN 0.884 nan 8.230 nan 0.000 0.452 350 D N 1.535 121.712 120.400 -0.371 0.000 2.454 350 D HA 0.468 5.105 4.640 -0.005 0.000 0.247 350 D C 0.708 176.873 176.300 -0.225 0.000 1.129 350 D CA -0.204 53.710 54.000 -0.144 0.000 0.877 350 D CB 1.711 42.511 40.800 -0.000 0.000 1.082 350 D HN 0.640 nan 8.370 nan 0.000 0.537 351 A N 2.847 125.433 122.820 -0.390 0.000 1.933 351 A HA -0.153 4.164 4.320 -0.005 0.000 0.218 351 A C 2.398 180.029 177.584 0.079 0.000 1.175 351 A CA 0.964 52.760 52.037 -0.402 0.000 0.628 351 A CB -0.640 17.833 19.000 -0.878 0.000 0.814 351 A HN 0.694 nan 8.150 nan 0.000 0.444 352 c N -0.360 118.293 118.600 0.089 0.000 2.410 352 c HA -0.066 4.501 4.570 -0.005 0.000 0.281 352 c C 2.103 176.057 174.090 -0.226 0.000 1.318 352 c CA 1.506 57.700 56.329 -0.224 0.000 1.776 352 c CB -0.950 41.553 42.510 -0.011 0.000 1.942 352 c HN 0.600 nan 8.230 nan 0.000 0.508 353 E N -0.878 119.300 120.200 -0.036 0.000 2.526 353 E HA 0.082 4.429 4.350 -0.005 0.000 0.208 353 E C 0.372 176.956 176.600 -0.027 0.000 0.997 353 E CA 0.210 56.606 56.400 -0.008 0.000 0.961 353 E CB -0.247 29.527 29.700 0.125 0.000 1.030 353 E HN 0.528 nan 8.360 nan 0.000 0.483 354 D N 0.692 121.069 120.400 -0.039 0.000 2.689 354 D HA -0.150 4.487 4.640 -0.005 0.000 0.237 354 D C -1.191 175.068 176.300 -0.068 0.000 1.148 354 D CA 0.325 54.306 54.000 -0.032 0.000 0.656 354 D CB -1.114 39.699 40.800 0.021 0.000 1.050 354 D HN -0.072 nan 8.370 nan 0.000 0.426 355 V N 0.336 120.169 119.914 -0.136 0.000 2.680 355 V HA 0.593 4.709 4.120 -0.005 0.000 0.309 355 V C 0.167 176.095 176.094 -0.276 0.000 1.052 355 V CA -0.800 61.388 62.300 -0.187 0.000 0.908 355 V CB 2.200 33.907 31.823 -0.195 0.000 1.001 355 V HN 0.459 nan 8.190 nan 0.000 0.431 356 C N 3.484 122.654 119.300 -0.216 0.000 2.431 356 C HA 0.674 5.131 4.460 -0.005 0.000 0.321 356 C C 0.169 175.103 174.990 -0.095 0.000 1.202 356 C CA -0.272 58.633 59.018 -0.187 0.000 1.398 356 C CB 0.199 27.872 27.740 -0.111 0.000 2.047 356 C HN 1.124 nan 8.230 nan 0.000 0.465 357 D N 2.807 123.210 120.400 0.006 0.000 2.775 357 D HA -0.158 4.478 4.640 -0.005 0.000 0.235 357 D C -0.193 176.153 176.300 0.077 0.000 1.120 357 D CA 1.085 55.136 54.000 0.085 0.000 0.708 357 D CB -0.751 40.055 40.800 0.010 0.000 1.084 357 D HN 0.853 nan 8.370 nan 0.000 0.434 358 K N -0.064 120.457 120.400 0.201 0.000 3.084 358 K HA 0.219 4.536 4.320 -0.005 0.000 0.172 358 K C -1.801 174.716 176.600 -0.138 0.000 1.078 358 K CA -1.151 55.147 56.287 0.019 0.000 0.875 358 K CB 1.402 33.743 32.500 -0.265 0.000 1.064 358 K HN 0.063 nan 8.250 nan 0.000 0.597 359 P HA -0.135 nan 4.420 nan 0.000 0.225 359 P C 0.791 177.881 177.300 -0.349 0.000 1.148 359 P CA 0.852 63.618 63.100 -0.557 0.000 0.779 359 P CB 0.268 31.622 31.700 -0.577 0.000 0.780 360 L N -1.118 119.980 121.223 -0.208 0.000 2.599 360 L HA 0.011 4.348 4.340 -0.005 0.000 0.230 360 L C 2.284 178.952 176.870 -0.336 0.000 1.141 360 L CA -0.123 54.592 54.840 -0.209 0.000 0.877 360 L CB -0.736 41.211 42.059 -0.186 0.000 1.009 360 L HN -0.054 nan 8.230 nan 0.000 0.447 361 L N -0.141 120.784 121.223 -0.497 0.000 2.051 361 L HA -0.283 4.054 4.340 -0.005 0.000 0.214 361 L C 2.252 178.515 176.870 -1.012 0.000 1.076 361 L CA 2.236 56.632 54.840 -0.740 0.000 0.758 361 L CB -0.533 40.864 42.059 -1.104 0.000 0.890 361 L HN 0.195 nan 8.230 nan 0.000 0.433 362 Y N -0.770 119.154 120.300 -0.627 0.000 2.206 362 Y HA -0.137 4.410 4.550 -0.005 0.000 0.292 362 Y C 2.708 178.484 175.900 -0.207 0.000 1.123 362 Y CA 1.358 59.120 58.100 -0.562 0.000 1.142 362 Y CB -0.413 37.771 38.460 -0.461 0.000 1.006 362 Y HN 0.331 nan 8.280 nan 0.000 0.518 363 E N 0.298 120.465 120.200 -0.054 0.000 2.051 363 E HA -0.135 4.212 4.350 -0.005 0.000 0.189 363 E C 1.833 178.387 176.600 -0.078 0.000 0.979 363 E CA 1.154 57.529 56.400 -0.043 0.000 0.803 363 E CB 0.072 29.751 29.700 -0.036 0.000 0.761 363 E HN 0.279 nan 8.360 nan 0.000 0.451 364 I N 0.456 120.941 120.570 -0.142 0.000 2.731 364 I HA 0.048 4.215 4.170 -0.005 0.000 0.260 364 I C 2.422 178.533 176.117 -0.009 0.000 1.138 364 I CA 1.096 62.309 61.300 -0.145 0.000 1.461 364 I CB -1.092 36.618 38.000 -0.483 0.000 1.128 364 I HN 0.222 nan 8.210 nan 0.000 0.438 365 G N -0.198 108.551 108.800 -0.085 0.000 2.395 365 G HA2 -0.186 3.770 3.960 -0.005 0.000 0.214 365 G HA3 -0.186 3.770 3.960 -0.005 0.000 0.214 365 G C 1.105 176.301 174.900 0.494 0.000 1.177 365 G CA 0.133 45.293 45.100 0.100 0.000 0.794 365 G HN 0.277 nan 8.290 nan 0.000 0.532 366 W N 0.311 121.687 121.300 0.128 0.000 3.220 366 W HA 0.409 5.065 4.660 -0.006 0.000 0.328 366 W C 1.652 178.225 176.519 0.091 0.000 1.205 366 W CA -0.703 56.705 57.345 0.106 0.000 1.773 366 W CB -0.671 28.823 29.460 0.056 0.000 1.086 366 W HN 0.368 nan 8.180 nan 0.000 0.622 367 G N 1.646 110.587 108.800 0.233 0.000 2.225 367 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.267 367 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.267 367 G C 0.546 175.420 174.900 -0.044 0.000 1.024 367 G CA 0.106 45.114 45.100 -0.153 0.000 0.784 367 G HN 0.213 nan 8.290 nan 0.000 0.507 368 K N 0.145 120.590 120.400 0.075 0.000 2.382 368 K HA 0.217 4.534 4.320 -0.005 0.000 0.275 368 K C 0.527 177.133 176.600 0.010 0.000 1.009 368 K CA 0.195 56.529 56.287 0.078 0.000 0.970 368 K CB 0.569 33.164 32.500 0.158 0.000 0.934 368 K HN 0.228 nan 8.250 nan 0.000 0.479 369 K N 4.322 124.725 120.400 0.006 0.000 2.257 369 K HA 0.221 4.538 4.320 -0.005 0.000 0.270 369 K C -0.212 176.381 176.600 -0.012 0.000 1.098 369 K CA -0.232 56.048 56.287 -0.011 0.000 0.943 369 K CB 0.330 32.824 32.500 -0.009 0.000 1.316 369 K HN 0.319 nan 8.250 nan 0.000 0.447 370 L N 1.277 122.480 121.223 -0.033 0.000 2.418 370 L HA 0.132 4.469 4.340 -0.005 0.000 0.265 370 L C 1.361 178.141 176.870 -0.149 0.000 1.143 370 L CA 0.053 54.849 54.840 -0.073 0.000 0.809 370 L CB 1.195 43.209 42.059 -0.076 0.000 1.124 370 L HN 0.699 nan 8.230 nan 0.000 0.456 371 S N -0.456 115.112 115.700 -0.221 0.000 3.730 371 S HA 0.230 4.697 4.470 -0.005 0.000 0.218 371 S C -0.342 173.808 174.600 -0.750 0.000 1.053 371 S CA -0.355 57.573 58.200 -0.453 0.000 0.878 371 S CB 0.140 63.130 63.200 -0.350 0.000 1.064 371 S HN 0.387 nan 8.310 nan 0.000 0.583 372 Y N 1.473 121.624 120.300 -0.249 0.000 2.361 372 Y HA 0.732 5.280 4.550 -0.004 0.000 0.337 372 Y C -0.722 175.028 175.900 -0.249 0.000 0.965 372 Y CA -1.004 56.957 58.100 -0.233 0.000 1.091 372 Y CB 1.514 39.913 38.460 -0.102 0.000 1.182 372 Y HN 0.208 nan 8.280 nan 0.000 0.450 373 I N 5.403 125.890 120.570 -0.139 0.000 2.439 373 I HA 0.410 4.577 4.170 -0.005 0.000 0.285 373 I C -1.145 174.902 176.117 -0.118 0.000 1.021 373 I CA -0.640 60.537 61.300 -0.205 0.000 1.091 373 I CB 1.354 39.183 38.000 -0.285 0.000 1.242 373 I HN 0.425 nan 8.210 nan 0.000 0.439 374 I N 5.055 125.629 120.570 0.008 0.000 2.436 374 I HA 0.571 4.738 4.170 -0.005 0.000 0.289 374 I C 0.319 176.272 176.117 -0.272 0.000 1.010 374 I CA -0.615 60.617 61.300 -0.114 0.000 1.098 374 I CB 1.728 39.715 38.000 -0.021 0.000 1.266 374 I HN 0.549 nan 8.210 nan 0.000 0.434 375 A N 6.592 129.169 122.820 -0.404 0.000 2.306 375 A HA 0.851 5.168 4.320 -0.005 0.000 0.314 375 A C -1.210 176.052 177.584 -0.537 0.000 1.164 375 A CA -0.229 51.615 52.037 -0.321 0.000 0.822 375 A CB 0.505 19.379 19.000 -0.211 0.000 1.130 375 A HN 0.482 nan 8.150 nan 0.000 0.496 376 F N 1.279 121.257 119.950 0.047 0.000 2.539 376 F HA 0.583 5.106 4.527 -0.007 0.000 0.318 376 F C 0.626 176.489 175.800 0.104 0.000 1.135 376 F CA -0.057 57.991 58.000 0.080 0.000 0.915 376 F CB 2.517 41.598 39.000 0.136 0.000 1.176 376 F HN 0.728 nan 8.300 nan 0.000 0.440 377 S N 1.465 117.298 115.700 0.222 0.000 2.720 377 S HA 0.426 4.893 4.470 -0.005 0.000 0.287 377 S C 0.560 175.261 174.600 0.169 0.000 1.168 377 S CA -0.841 57.479 58.200 0.200 0.000 0.832 377 S CB 1.829 65.113 63.200 0.140 0.000 1.166 377 S HN 0.690 nan 8.310 nan 0.000 0.493 378 K N 0.089 120.586 120.400 0.162 0.000 2.152 378 K HA -0.090 4.227 4.320 -0.005 0.000 0.206 378 K C 0.465 177.122 176.600 0.094 0.000 1.048 378 K CA 1.897 58.254 56.287 0.117 0.000 0.933 378 K CB -0.409 32.160 32.500 0.115 0.000 0.721 378 K HN 0.513 nan 8.250 nan 0.000 0.447 379 D N 0.365 120.825 120.400 0.101 0.000 2.338 379 D HA 0.097 4.734 4.640 -0.005 0.000 0.208 379 D C -0.056 176.278 176.300 0.058 0.000 0.997 379 D CA 0.548 54.595 54.000 0.079 0.000 0.880 379 D CB 0.524 41.380 40.800 0.094 0.000 0.980 379 D HN 0.324 nan 8.370 nan 0.000 0.509 380 E N 0.058 120.287 120.200 0.048 0.000 2.343 380 E HA 0.424 4.770 4.350 -0.005 0.000 0.278 380 E C -1.287 175.296 176.600 -0.029 0.000 0.910 380 E CA -0.604 55.799 56.400 0.004 0.000 0.757 380 E CB 3.434 33.116 29.700 -0.029 0.000 1.218 380 E HN -0.269 nan 8.360 nan 0.000 0.435 381 V N 2.223 122.100 119.914 -0.061 0.000 2.459 381 V HA 0.497 4.613 4.120 -0.005 0.000 0.295 381 V C -0.556 175.435 176.094 -0.171 0.000 1.029 381 V CA -0.698 61.489 62.300 -0.189 0.000 0.874 381 V CB 1.639 33.366 31.823 -0.159 0.000 0.985 381 V HN 0.405 nan 8.190 nan 0.000 0.438 382 V N 2.847 122.615 119.914 -0.243 0.000 2.623 382 V HA 0.370 4.486 4.120 -0.005 0.000 0.304 382 V C -0.723 175.298 176.094 -0.122 0.000 1.054 382 V CA -0.679 61.553 62.300 -0.114 0.000 0.882 382 V CB 2.169 33.952 31.823 -0.067 0.000 1.002 382 V HN 0.898 nan 8.190 nan 0.000 0.424 383 D N 3.594 123.977 120.400 -0.028 0.000 2.374 383 D HA 0.161 4.797 4.640 -0.005 0.000 0.240 383 D C 0.786 176.993 176.300 -0.155 0.000 1.229 383 D CA -0.012 53.947 54.000 -0.069 0.000 0.895 383 D CB 1.538 42.344 40.800 0.010 0.000 1.046 383 D HN 0.481 nan 8.370 nan 0.000 0.498 384 V N 1.378 121.170 119.914 -0.203 0.000 3.444 384 V HA 0.073 4.190 4.120 -0.005 0.000 0.308 384 V C 1.712 177.589 176.094 -0.362 0.000 1.371 384 V CA 0.091 62.265 62.300 -0.210 0.000 1.141 384 V CB -0.449 31.469 31.823 0.158 0.000 1.037 384 V HN 0.361 nan 8.190 nan 0.000 0.433 385 T N 1.020 115.197 114.554 -0.628 0.000 2.649 385 T HA -0.285 4.062 4.350 -0.005 0.000 0.268 385 T C 1.221 175.457 174.700 -0.773 0.000 1.036 385 T CA 2.999 64.616 62.100 -0.805 0.000 1.157 385 T CB -0.506 67.523 68.868 -1.397 0.000 0.861 385 T HN 0.823 nan 8.240 nan 0.000 0.445 386 W N 1.116 122.089 121.300 -0.545 0.000 2.584 386 W HA 0.173 4.829 4.660 -0.006 0.000 0.264 386 W C 2.563 178.995 176.519 -0.144 0.000 1.264 386 W CA -0.156 56.872 57.345 -0.528 0.000 1.306 386 W CB -0.235 28.827 29.460 -0.664 0.000 1.110 386 W HN 0.128 nan 8.180 nan 0.000 0.606 387 R N 0.110 120.558 120.500 -0.087 0.000 2.120 387 R HA -0.173 4.164 4.340 -0.005 0.000 0.234 387 R C 0.805 176.913 176.300 -0.319 0.000 1.123 387 R CA 1.353 57.407 56.100 -0.077 0.000 0.975 387 R CB -0.519 29.661 30.300 -0.200 0.000 0.866 387 R HN 0.254 nan 8.270 nan 0.000 0.446 388 Y N -0.621 119.688 120.300 0.015 0.000 2.571 388 Y HA 0.319 4.866 4.550 -0.006 0.000 0.275 388 Y C 0.023 175.919 175.900 -0.007 0.000 1.179 388 Y CA -0.321 57.772 58.100 -0.012 0.000 1.242 388 Y CB 0.903 39.389 38.460 0.044 0.000 1.126 388 Y HN -0.059 nan 8.280 nan 0.000 0.524 389 S N -0.499 115.294 115.700 0.154 0.000 2.540 389 S HA 0.406 4.873 4.470 -0.005 0.000 0.275 389 S C 0.008 174.763 174.600 0.259 0.000 1.123 389 S CA -0.694 57.625 58.200 0.199 0.000 0.907 389 S CB 0.687 64.026 63.200 0.232 0.000 1.081 389 S HN 0.292 nan 8.310 nan 0.000 0.476 390 C N 2.416 121.772 119.300 0.094 0.000 2.994 390 C HA 0.602 5.059 4.460 -0.005 0.000 0.284 390 C C 0.288 175.247 174.990 -0.052 0.000 1.404 390 C CA -0.708 58.281 59.018 -0.048 0.000 1.775 390 C CB -1.824 25.877 27.740 -0.066 0.000 2.458 390 C HN 0.722 nan 8.230 nan 0.000 0.593 391 K N 0.422 120.883 120.400 0.101 0.000 3.022 391 K HA 0.266 4.583 4.320 -0.005 0.000 0.178 391 K C 0.211 176.953 176.600 0.236 0.000 1.089 391 K CA -0.224 56.121 56.287 0.097 0.000 0.916 391 K CB -0.083 32.451 32.500 0.057 0.000 1.159 391 K HN 0.580 nan 8.250 nan 0.000 0.592 392 H N 0.006 119.147 119.070 0.117 0.000 2.387 392 H HA -0.169 4.384 4.556 -0.005 0.000 0.299 392 H C 1.523 176.930 175.328 0.131 0.000 1.090 392 H CA 1.316 57.484 56.048 0.200 0.000 1.332 392 H CB 0.426 30.220 29.762 0.054 0.000 1.386 392 H HN 0.439 nan 8.280 nan 0.000 0.516 393 D N 0.680 121.180 120.400 0.168 0.000 2.123 393 D HA -0.149 4.488 4.640 -0.005 0.000 0.196 393 D C 1.961 178.309 176.300 0.080 0.000 0.992 393 D CA 1.292 55.344 54.000 0.087 0.000 0.833 393 D CB 0.084 40.911 40.800 0.045 0.000 0.954 393 D HN 0.399 nan 8.370 nan 0.000 0.455 394 E N -0.509 119.739 120.200 0.080 0.000 2.077 394 E HA -0.130 4.216 4.350 -0.005 0.000 0.193 394 E C 2.342 178.967 176.600 0.042 0.000 0.989 394 E CA 0.884 57.314 56.400 0.050 0.000 0.800 394 E CB 0.090 29.812 29.700 0.037 0.000 0.746 394 E HN 0.188 nan 8.360 nan 0.000 0.452 395 V N 1.380 121.341 119.914 0.077 0.000 2.343 395 V HA -0.287 3.830 4.120 -0.005 0.000 0.247 395 V C 2.341 178.438 176.094 0.005 0.000 1.051 395 V CA 1.375 63.683 62.300 0.014 0.000 1.036 395 V CB -0.371 31.462 31.823 0.018 0.000 0.654 395 V HN 0.345 nan 8.190 nan 0.000 0.451 396 M N 0.882 120.554 119.600 0.121 0.000 2.144 396 M HA -0.156 4.321 4.480 -0.005 0.000 0.260 396 M C 2.517 178.825 176.300 0.013 0.000 1.067 396 M CA 2.355 57.704 55.300 0.083 0.000 1.095 396 M CB -1.555 31.095 32.600 0.083 0.000 1.365 396 M HN 0.669 nan 8.290 nan 0.000 0.406 397 S N -0.313 115.395 115.700 0.013 0.000 2.474 397 S HA -0.084 4.383 4.470 -0.005 0.000 0.235 397 S C 1.811 176.404 174.600 -0.013 0.000 0.997 397 S CA 0.720 58.922 58.200 0.003 0.000 0.949 397 S CB -0.286 62.920 63.200 0.009 0.000 0.766 397 S HN 0.540 nan 8.310 nan 0.000 0.517 398 R N 0.275 120.748 120.500 -0.045 0.000 2.362 398 R HA 0.292 4.628 4.340 -0.005 0.000 0.227 398 R C 0.315 176.545 176.300 -0.118 0.000 0.905 398 R CA -0.115 55.948 56.100 -0.062 0.000 1.067 398 R CB 0.205 30.463 30.300 -0.070 0.000 1.078 398 R HN 0.284 nan 8.270 nan 0.000 0.516 399 R N 1.352 121.758 120.500 -0.157 0.000 3.657 399 R HA 0.043 4.380 4.340 -0.005 0.000 0.220 399 R C 0.398 176.735 176.300 0.062 0.000 1.548 399 R CA 0.135 56.105 56.100 -0.217 0.000 1.465 399 R CB 0.300 30.388 30.300 -0.353 0.000 1.330 399 R HN 0.105 nan 8.270 nan 0.000 0.707 400 T N -3.120 111.491 114.554 0.094 0.000 3.129 400 T HA 0.174 4.521 4.350 -0.005 0.000 0.267 400 T C 1.168 175.917 174.700 0.082 0.000 1.018 400 T CA -0.445 61.702 62.100 0.079 0.000 0.903 400 T CB 0.287 69.185 68.868 0.049 0.000 1.067 400 T HN 0.017 nan 8.240 nan 0.000 0.549 401 K N 0.703 121.169 120.400 0.109 0.000 2.334 401 K HA 0.437 4.754 4.320 -0.005 0.000 0.195 401 K C 0.436 177.019 176.600 -0.029 0.000 1.045 401 K CA 0.192 56.476 56.287 -0.005 0.000 1.004 401 K CB 0.691 33.079 32.500 -0.186 0.000 0.837 401 K HN 0.406 nan 8.250 nan 0.000 0.510 402 V N 0.554 120.476 119.914 0.014 0.000 3.204 402 V HA 0.247 4.364 4.120 -0.005 0.000 0.298 402 V C -1.493 174.639 176.094 0.063 0.000 1.328 402 V CA -1.128 61.175 62.300 0.004 0.000 1.035 402 V CB 2.293 34.073 31.823 -0.072 0.000 1.095 402 V HN 0.010 nan 8.190 nan 0.000 0.442 403 K N 3.078 123.506 120.400 0.047 0.000 2.401 403 K HA 0.217 4.533 4.320 -0.005 0.000 0.278 403 K C 0.802 177.447 176.600 0.075 0.000 1.018 403 K CA -0.243 56.078 56.287 0.057 0.000 0.981 403 K CB 0.654 33.178 32.500 0.039 0.000 0.933 403 K HN 0.642 nan 8.250 nan 0.000 0.477 404 E N 2.670 122.923 120.200 0.090 0.000 2.110 404 E HA -0.212 4.134 4.350 -0.005 0.000 0.193 404 E C 1.379 178.027 176.600 0.080 0.000 0.988 404 E CA 1.500 57.965 56.400 0.107 0.000 0.804 404 E CB 0.106 29.866 29.700 0.100 0.000 0.745 404 E HN 0.588 nan 8.360 nan 0.000 0.458 405 E N 0.619 120.853 120.200 0.057 0.000 2.070 405 E HA -0.215 4.131 4.350 -0.005 0.000 0.197 405 E C 2.098 178.723 176.600 0.041 0.000 1.004 405 E CA 1.172 57.599 56.400 0.044 0.000 0.805 405 E CB -0.160 29.560 29.700 0.033 0.000 0.744 405 E HN 0.055 nan 8.360 nan 0.000 0.451 406 L N 0.499 121.745 121.223 0.038 0.000 2.072 406 L HA -0.055 4.282 4.340 -0.005 0.000 0.205 406 L C 2.091 178.977 176.870 0.028 0.000 1.079 406 L CA 1.124 55.980 54.840 0.027 0.000 0.752 406 L CB -0.377 41.693 42.059 0.019 0.000 0.906 406 L HN 0.134 nan 8.230 nan 0.000 0.436 407 L N 0.342 121.588 121.223 0.039 0.000 2.046 407 L HA -0.195 4.142 4.340 -0.005 0.000 0.208 407 L C 2.782 179.682 176.870 0.049 0.000 1.077 407 L CA 2.327 57.191 54.840 0.041 0.000 0.747 407 L CB -0.717 41.386 42.059 0.074 0.000 0.896 407 L HN 0.521 nan 8.230 nan 0.000 0.432 408 R N -0.676 119.861 120.500 0.062 0.000 2.090 408 R HA -0.136 4.201 4.340 -0.005 0.000 0.228 408 R C 2.141 178.467 176.300 0.043 0.000 1.110 408 R CA 1.458 57.595 56.100 0.061 0.000 0.973 408 R CB -0.968 29.376 30.300 0.073 0.000 0.869 408 R HN 0.559 nan 8.270 nan 0.000 0.440 409 E N 0.692 120.914 120.200 0.036 0.000 2.110 409 E HA -0.150 4.197 4.350 -0.005 0.000 0.193 409 E C 1.082 177.696 176.600 0.023 0.000 0.988 409 E CA 1.785 58.201 56.400 0.027 0.000 0.804 409 E CB 0.019 29.732 29.700 0.023 0.000 0.745 409 E HN 0.451 nan 8.360 nan 0.000 0.458 410 T N 1.064 115.630 114.554 0.021 0.000 2.737 410 T HA -0.079 4.267 4.350 -0.005 0.000 0.265 410 T C 1.905 176.616 174.700 0.018 0.000 1.038 410 T CA 1.204 63.313 62.100 0.016 0.000 1.144 410 T CB -0.136 68.739 68.868 0.011 0.000 0.866 410 T HN 0.173 nan 8.240 nan 0.000 0.434 411 I N 1.459 122.040 120.570 0.019 0.000 2.179 411 I HA -0.185 3.982 4.170 -0.005 0.000 0.242 411 I C 2.450 178.578 176.117 0.018 0.000 1.088 411 I CA 0.903 62.210 61.300 0.013 0.000 1.357 411 I CB -0.356 37.649 38.000 0.008 0.000 1.051 411 I HN 0.153 nan 8.210 nan 0.000 0.409 412 N N 1.275 119.990 118.700 0.025 0.000 2.043 412 N HA -0.154 4.583 4.740 -0.005 0.000 0.193 412 N C 1.915 177.438 175.510 0.021 0.000 1.037 412 N CA 1.736 54.801 53.050 0.025 0.000 0.851 412 N CB -1.008 37.496 38.487 0.028 0.000 1.027 412 N HN 0.419 nan 8.380 nan 0.000 0.422 413 G N 1.514 110.325 108.800 0.019 0.000 2.513 413 G HA2 -0.232 3.725 3.960 -0.005 0.000 0.219 413 G HA3 -0.232 3.725 3.960 -0.005 0.000 0.219 413 G C 1.679 176.589 174.900 0.017 0.000 1.160 413 G CA 0.765 45.875 45.100 0.017 0.000 0.767 413 G HN 0.272 nan 8.290 nan 0.000 0.571 414 L N 0.246 121.480 121.223 0.019 0.000 2.056 414 L HA -0.076 4.261 4.340 -0.005 0.000 0.207 414 L C 2.832 179.717 176.870 0.025 0.000 1.078 414 L CA 0.876 55.731 54.840 0.024 0.000 0.749 414 L CB -0.431 41.647 42.059 0.032 0.000 0.901 414 L HN 0.153 nan 8.230 nan 0.000 0.433 415 N N 0.294 119.007 118.700 0.021 0.000 2.058 415 N HA -0.213 4.524 4.740 -0.005 0.000 0.191 415 N C 1.813 177.336 175.510 0.022 0.000 1.037 415 N CA 1.239 54.301 53.050 0.021 0.000 0.848 415 N CB -0.253 38.246 38.487 0.019 0.000 1.021 415 N HN 0.118 nan 8.380 nan 0.000 0.422 416 K N 1.599 122.011 120.400 0.020 0.000 2.032 416 K HA -0.106 4.211 4.320 -0.005 0.000 0.209 416 K C 2.008 178.618 176.600 0.017 0.000 1.048 416 K CA 1.419 57.717 56.287 0.018 0.000 0.927 416 K CB -0.363 32.147 32.500 0.017 0.000 0.712 416 K HN 0.255 nan 8.250 nan 0.000 0.441 417 Q N -0.254 119.555 119.800 0.016 0.000 2.030 417 Q HA -0.135 4.201 4.340 -0.005 0.000 0.204 417 Q C 2.208 178.218 176.000 0.016 0.000 0.986 417 Q CA 2.005 57.816 55.803 0.014 0.000 0.843 417 Q CB -0.127 28.619 28.738 0.013 0.000 0.904 417 Q HN 0.281 nan 8.270 nan 0.000 0.420 418 R N 0.047 120.559 120.500 0.020 0.000 2.193 418 R HA -0.062 4.274 4.340 -0.005 0.000 0.213 418 R C 1.899 178.214 176.300 0.024 0.000 1.055 418 R CA 0.775 56.889 56.100 0.023 0.000 0.995 418 R CB 0.100 30.418 30.300 0.031 0.000 0.893 418 R HN 0.340 nan 8.270 nan 0.000 0.459 419 Q N 0.239 120.053 119.800 0.023 0.000 2.408 419 Q HA 0.099 4.436 4.340 -0.005 0.000 0.205 419 Q C 1.828 177.840 176.000 0.019 0.000 0.919 419 Q CA 0.124 55.941 55.803 0.024 0.000 0.932 419 Q CB 0.281 29.034 28.738 0.025 0.000 1.058 419 Q HN 0.302 nan 8.270 nan 0.000 0.517 420 L N 0.744 121.977 121.223 0.017 0.000 2.151 420 L HA -0.219 4.118 4.340 -0.005 0.000 0.215 420 L C 1.781 178.659 176.870 0.013 0.000 1.084 420 L CA 1.462 56.310 54.840 0.014 0.000 0.764 420 L CB -0.382 41.684 42.059 0.011 0.000 0.891 420 L HN 0.213 nan 8.230 nan 0.000 0.435 421 S N -1.461 114.248 115.700 0.014 0.000 2.573 421 S HA 0.420 4.886 4.470 -0.005 0.000 0.244 421 S C 0.151 174.761 174.600 0.016 0.000 0.984 421 S CA -0.572 57.636 58.200 0.014 0.000 1.001 421 S CB -0.258 62.950 63.200 0.012 0.000 0.788 421 S HN 0.155 nan 8.310 nan 0.000 0.456 422 L N 1.521 122.755 121.223 0.018 0.000 2.304 422 L HA 0.606 4.942 4.340 -0.005 0.000 0.268 422 L C 0.734 177.613 176.870 0.016 0.000 1.010 422 L CA -1.010 53.841 54.840 0.019 0.000 0.813 422 L CB 1.679 43.752 42.059 0.024 0.000 1.315 422 L HN 0.334 nan 8.230 nan 0.000 0.445 423 S N -1.144 114.565 115.700 0.015 0.000 2.624 423 S HA 0.052 4.519 4.470 -0.005 0.000 0.263 423 S C 0.823 175.431 174.600 0.013 0.000 1.287 423 S CA -0.381 57.827 58.200 0.013 0.000 0.990 423 S CB 1.274 64.481 63.200 0.012 0.000 0.950 423 S HN 0.762 nan 8.310 nan 0.000 0.561 424 E N 1.097 121.304 120.200 0.012 0.000 2.038 424 E HA -0.211 4.136 4.350 -0.005 0.000 0.195 424 E C 2.155 178.762 176.600 0.012 0.000 1.000 424 E CA 1.970 58.377 56.400 0.012 0.000 0.803 424 E CB -0.576 29.130 29.700 0.010 0.000 0.750 424 E HN 0.856 nan 8.360 nan 0.000 0.448 425 S N 0.586 116.293 115.700 0.011 0.000 2.383 425 S HA -0.230 4.237 4.470 -0.005 0.000 0.229 425 S C 2.132 176.739 174.600 0.012 0.000 1.030 425 S CA 1.435 59.642 58.200 0.011 0.000 1.002 425 S CB -0.446 62.761 63.200 0.010 0.000 0.829 425 S HN 0.227 nan 8.310 nan 0.000 0.467 426 R N 1.584 122.092 120.500 0.013 0.000 2.066 426 R HA 0.127 4.464 4.340 -0.005 0.000 0.232 426 R C 2.599 178.908 176.300 0.016 0.000 1.131 426 R CA 1.175 57.284 56.100 0.014 0.000 0.955 426 R CB -0.408 29.901 30.300 0.016 0.000 0.851 426 R HN 0.310 nan 8.270 nan 0.000 0.432 427 R N 0.710 121.221 120.500 0.018 0.000 2.091 427 R HA -0.167 4.169 4.340 -0.005 0.000 0.238 427 R C 2.245 178.556 176.300 0.019 0.000 1.136 427 R CA 1.814 57.926 56.100 0.019 0.000 0.959 427 R CB -0.391 29.920 30.300 0.018 0.000 0.856 427 R HN 0.328 nan 8.270 nan 0.000 0.437 428 K N 1.098 121.507 120.400 0.016 0.000 2.026 428 K HA -0.206 4.110 4.320 -0.005 0.000 0.208 428 K C 2.040 178.650 176.600 0.017 0.000 1.048 428 K CA 1.652 57.949 56.287 0.016 0.000 0.929 428 K CB -0.049 32.459 32.500 0.014 0.000 0.713 428 K HN 0.149 nan 8.250 nan 0.000 0.439 429 E N 0.629 120.838 120.200 0.014 0.000 2.058 429 E HA -0.216 4.130 4.350 -0.005 0.000 0.194 429 E C 2.074 178.681 176.600 0.011 0.000 0.997 429 E CA 1.248 57.655 56.400 0.011 0.000 0.801 429 E CB -0.076 29.625 29.700 0.003 0.000 0.746 429 E HN 0.325 nan 8.360 nan 0.000 0.450 430 L N 0.590 121.822 121.223 0.015 0.000 2.083 430 L HA -0.202 4.135 4.340 -0.005 0.000 0.209 430 L C 2.643 179.534 176.870 0.036 0.000 1.083 430 L CA 0.751 55.608 54.840 0.028 0.000 0.752 430 L CB -0.309 41.771 42.059 0.035 0.000 0.899 430 L HN 0.306 nan 8.230 nan 0.000 0.433 431 L N -0.767 120.473 121.223 0.029 0.000 2.056 431 L HA -0.250 4.087 4.340 -0.005 0.000 0.207 431 L C 2.691 179.578 176.870 0.028 0.000 1.078 431 L CA 1.377 56.233 54.840 0.027 0.000 0.749 431 L CB -0.208 41.864 42.059 0.022 0.000 0.901 431 L HN 0.349 nan 8.230 nan 0.000 0.433 432 Q N -0.724 119.093 119.800 0.028 0.000 2.084 432 Q HA -0.202 4.135 4.340 -0.005 0.000 0.202 432 Q C 2.290 178.316 176.000 0.044 0.000 0.978 432 Q CA 1.399 57.221 55.803 0.031 0.000 0.844 432 Q CB -0.023 28.733 28.738 0.030 0.000 0.898 432 Q HN 0.428 nan 8.270 nan 0.000 0.426 433 R N 0.024 120.557 120.500 0.054 0.000 2.075 433 R HA -0.117 4.219 4.340 -0.005 0.000 0.232 433 R C 2.149 178.503 176.300 0.090 0.000 1.126 433 R CA 1.029 57.183 56.100 0.090 0.000 0.963 433 R CB -0.381 29.971 30.300 0.087 0.000 0.858 433 R HN 0.176 nan 8.270 nan 0.000 0.435 434 I N 1.173 121.780 120.570 0.062 0.000 2.423 434 I HA -0.250 3.917 4.170 -0.005 0.000 0.254 434 I C 1.807 177.915 176.117 -0.016 0.000 1.151 434 I CA 1.088 62.405 61.300 0.029 0.000 1.421 434 I CB -0.095 37.922 38.000 0.029 0.000 1.079 434 I HN 0.129 nan 8.210 nan 0.000 0.431 435 I N -0.525 120.046 120.570 0.001 0.000 2.179 435 I HA -0.235 3.931 4.170 -0.005 0.000 0.242 435 I C 2.599 178.697 176.117 -0.031 0.000 1.088 435 I CA 1.212 62.505 61.300 -0.012 0.000 1.357 435 I CB -1.288 36.716 38.000 0.006 0.000 1.051 435 I HN 0.045 nan 8.210 nan 0.000 0.409 436 V N 1.070 120.983 119.914 -0.003 0.000 2.252 436 V HA -0.293 3.824 4.120 -0.005 0.000 0.249 436 V C 2.484 178.531 176.094 -0.079 0.000 1.056 436 V CA 1.889 64.189 62.300 -0.001 0.000 1.022 436 V CB -0.758 31.104 31.823 0.064 0.000 0.641 436 V HN 0.444 nan 8.190 nan 0.000 0.445 437 E N -0.119 119.995 120.200 -0.143 0.000 2.051 437 E HA -0.200 4.147 4.350 -0.005 0.000 0.192 437 E C 2.247 178.323 176.600 -0.872 0.000 0.991 437 E CA 1.355 57.467 56.400 -0.480 0.000 0.799 437 E CB -0.233 29.182 29.700 -0.475 0.000 0.748 437 E HN 0.511 nan 8.360 nan 0.000 0.449 438 L N 0.625 121.549 121.223 -0.498 0.000 2.141 438 L HA -0.143 4.193 4.340 -0.005 0.000 0.209 438 L C 2.480 179.265 176.870 -0.141 0.000 1.094 438 L CA 0.486 55.135 54.840 -0.319 0.000 0.763 438 L CB -0.252 41.751 42.059 -0.093 0.000 0.908 438 L HN 0.029 nan 8.230 nan 0.000 0.437 439 V N -0.069 119.780 119.914 -0.108 0.000 2.358 439 V HA -0.297 3.819 4.120 -0.005 0.000 0.246 439 V C 2.484 178.581 176.094 0.005 0.000 1.047 439 V CA 1.949 64.231 62.300 -0.030 0.000 1.035 439 V CB -0.440 31.372 31.823 -0.018 0.000 0.658 439 V HN 0.512 nan 8.190 nan 0.000 0.452 440 E N -0.055 120.126 120.200 -0.032 0.000 2.097 440 E HA -0.252 4.095 4.350 -0.005 0.000 0.196 440 E C 2.054 178.824 176.600 0.284 0.000 1.000 440 E CA 1.696 58.144 56.400 0.080 0.000 0.804 440 E CB -0.116 29.626 29.700 0.070 0.000 0.740 440 E HN 0.559 nan 8.360 nan 0.000 0.454 441 F N 0.620 120.661 119.950 0.152 0.000 2.365 441 F HA -0.032 4.491 4.527 -0.006 0.000 0.300 441 F C 2.145 178.038 175.800 0.155 0.000 1.090 441 F CA 0.558 58.684 58.000 0.211 0.000 1.408 441 F CB -0.478 38.648 39.000 0.211 0.000 1.060 441 F HN 0.168 nan 8.300 nan 0.000 0.534 442 I N -3.531 117.183 120.570 0.240 0.000 3.891 442 I HA 0.305 4.472 4.170 -0.005 0.000 0.331 442 I C 0.119 176.296 176.117 0.099 0.000 1.406 442 I CA 0.201 61.578 61.300 0.128 0.000 1.139 442 I CB -0.258 37.771 38.000 0.049 0.000 1.056 442 I HN -0.189 nan 8.210 nan 0.000 0.399 443 S N 3.465 119.248 115.700 0.137 0.000 2.139 443 S HA 0.379 4.845 4.470 -0.005 0.000 0.183 443 S C -2.306 172.331 174.600 0.062 0.000 1.473 443 S CA -0.837 57.407 58.200 0.074 0.000 1.263 443 S CB 0.096 63.337 63.200 0.068 0.000 1.170 443 S HN 0.294 nan 8.310 nan 0.000 0.430 444 P HA 0.120 nan 4.420 nan 0.000 0.265 444 P C -0.178 177.078 177.300 -0.074 0.000 1.193 444 P CA -0.100 62.910 63.100 -0.149 0.000 0.765 444 P CB 0.797 32.188 31.700 -0.514 0.000 0.823 445 K N 1.429 121.807 120.400 -0.037 0.000 2.209 445 K HA 0.402 4.718 4.320 -0.005 0.000 0.238 445 K C -0.123 176.462 176.600 -0.025 0.000 1.028 445 K CA -0.589 55.690 56.287 -0.012 0.000 0.935 445 K CB 0.624 33.132 32.500 0.014 0.000 1.162 445 K HN 0.529 nan 8.250 nan 0.000 0.485 446 T N 0.707 115.259 114.554 -0.004 0.000 2.758 446 T HA 0.442 4.789 4.350 -0.005 0.000 0.285 446 T C -2.518 172.190 174.700 0.013 0.000 0.981 446 T CA -2.014 60.086 62.100 0.001 0.000 0.965 446 T CB 1.208 70.084 68.868 0.013 0.000 0.927 446 T HN 0.323 nan 8.240 nan 0.000 0.448 447 P HA 0.344 nan 4.420 nan 0.000 0.272 447 P C -0.331 176.985 177.300 0.027 0.000 1.223 447 P CA -0.640 62.420 63.100 -0.066 0.000 0.784 447 P CB 0.457 32.065 31.700 -0.154 0.000 0.923 448 R N 2.191 122.781 120.500 0.150 0.000 2.638 448 R HA 0.179 4.516 4.340 -0.005 0.000 0.261 448 R C -1.962 174.311 176.300 -0.046 0.000 1.515 448 R CA -1.206 54.915 56.100 0.036 0.000 1.623 448 R CB 1.001 31.304 30.300 0.005 0.000 1.347 448 R HN 0.392 nan 8.270 nan 0.000 0.705 449 P HA -0.145 nan 4.420 nan 0.000 0.221 449 P C 1.183 178.386 177.300 -0.162 0.000 1.145 449 P CA 1.308 64.271 63.100 -0.228 0.000 0.795 449 P CB 0.281 31.734 31.700 -0.411 0.000 0.775 450 G N -1.454 107.272 108.800 -0.123 0.000 2.920 450 G HA2 0.053 4.010 3.960 -0.005 0.000 0.208 450 G HA3 0.053 4.010 3.960 -0.005 0.000 0.208 450 G C 1.160 176.030 174.900 -0.050 0.000 1.159 450 G CA 0.142 45.207 45.100 -0.057 0.000 0.784 450 G HN 0.266 nan 8.290 nan 0.000 0.535 451 L N -1.411 119.765 121.223 -0.078 0.000 2.658 451 L HA 0.444 4.781 4.340 -0.005 0.000 0.201 451 L C -0.028 176.781 176.870 -0.102 0.000 1.050 451 L CA 0.230 55.027 54.840 -0.072 0.000 0.893 451 L CB 0.578 42.594 42.059 -0.070 0.000 1.503 451 L HN -0.171 nan 8.230 nan 0.000 0.485 452 E N 0.642 120.716 120.200 -0.210 0.000 2.194 452 E HA 0.063 4.410 4.350 -0.005 0.000 0.284 452 E C 0.361 176.812 176.600 -0.248 0.000 1.035 452 E CA -0.092 56.111 56.400 -0.328 0.000 0.836 452 E CB 0.774 29.915 29.700 -0.931 0.000 1.070 452 E HN 0.272 nan 8.360 nan 0.000 0.401 453 H N 4.216 123.216 119.070 -0.116 0.000 2.390 453 H HA -0.172 4.381 4.556 -0.006 0.000 0.298 453 H C 1.182 176.448 175.328 -0.104 0.000 1.106 453 H CA 1.746 57.765 56.048 -0.048 0.000 1.297 453 H CB 0.470 30.251 29.762 0.031 0.000 1.375 453 H HN 0.542 nan 8.280 nan 0.000 0.509 454 H N -1.733 117.230 119.070 -0.177 0.000 2.526 454 H HA 0.135 4.688 4.556 -0.006 0.000 0.274 454 H C -0.256 174.871 175.328 -0.334 0.000 0.999 454 H CA -0.242 55.664 56.048 -0.236 0.000 1.157 454 H CB -0.932 28.782 29.762 -0.079 0.000 1.407 454 H HN 0.410 nan 8.280 nan 0.000 0.568 455 H N 1.209 119.744 119.070 -0.892 0.000 2.541 455 H HA 0.192 4.744 4.556 -0.005 0.000 0.316 455 H C 0.003 174.924 175.328 -0.679 0.000 1.043 455 H CA -0.558 55.066 56.048 -0.707 0.000 1.232 455 H CB 1.057 30.485 29.762 -0.557 0.000 1.406 455 H HN 0.385 nan 8.280 nan 0.000 0.469 456 H N 2.074 121.053 119.070 -0.151 0.000 3.058 456 H HA 0.158 4.711 4.556 -0.006 0.000 0.266 456 H C 0.010 175.006 175.328 -0.553 0.000 1.135 456 H CA 0.072 55.945 56.048 -0.293 0.000 1.174 456 H CB 0.959 30.565 29.762 -0.260 0.000 1.581 456 H HN 0.636 nan 8.280 nan 0.000 0.553 457 H N -0.113 118.908 119.070 -0.080 0.000 2.851 457 H HA 0.267 4.820 4.556 -0.005 0.000 0.372 457 H C -0.009 175.213 175.328 -0.178 0.000 1.158 457 H CA -0.531 55.469 56.048 -0.080 0.000 1.159 457 H CB 1.991 31.729 29.762 -0.039 0.000 1.757 457 H HN 0.198 nan 8.280 nan 0.000 0.546 458 H N 0.000 119.112 119.070 0.070 0.000 2.539 458 H HA 0.000 4.553 4.556 -0.006 0.000 0.296 458 H CA 0.000 56.061 56.048 0.021 0.000 1.023 458 H CB 0.000 29.771 29.762 0.016 0.000 1.292 458 H HN 0.000 nan 8.280 nan 0.000 0.496