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 2zu6_1_E DATA FIRST_RESID 163 DATA SEQUENCE AFEKTLTPII QEYFEHGDTN EVAEXLRDLN LGEXKSGVPV LAVSLALEGK DATA SEQUENCE ASHREXTSKL LSDLCGTVXS TTDVEKSFDK LLKDLPELAL DTPRAPQLVG DATA SEQUENCE QFIARAVGDG ILCNTYIDSY KGTVDCVQAR AALDKATVLL SXSKXXXXXX DATA SEQUENCE SVWGSGGGQQ SVNHLVKEID XLLKEYLLSG DISEAEHCLK ELEVPHFHHE DATA SEQUENCE LVYEAIIXVL ESTGESTFKX ILDLLKSLWK SSTITVDQXK RGYERIYNEI DATA SEQUENCE PDINLDVPHS YSVLERFVEE CFQAGIISKQ LRDLCPSR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 163 A HA 0.000 nan 4.320 nan 0.000 0.244 163 A C 0.000 177.631 177.584 0.079 0.000 1.274 163 A CA 0.000 52.071 52.037 0.057 0.000 0.836 163 A CB 0.000 19.025 19.000 0.042 0.000 0.831 164 F N 1.850 121.792 119.950 -0.014 0.000 2.053 164 F HA 0.059 4.586 4.527 -0.000 0.000 0.292 164 F C 1.781 177.569 175.800 -0.020 0.000 1.125 164 F CA 2.454 60.444 58.000 -0.017 0.000 1.193 164 F CB -0.136 38.853 39.000 -0.018 0.000 0.996 164 F HN 0.231 nan 8.300 nan 0.000 0.470 165 E N 0.289 120.353 120.200 -0.226 0.000 2.333 165 E HA -0.166 4.184 4.350 -0.000 0.000 0.198 165 E C 1.896 178.371 176.600 -0.208 0.000 1.007 165 E CA 0.788 57.001 56.400 -0.313 0.000 0.845 165 E CB -0.111 29.557 29.700 -0.052 0.000 0.766 165 E HN 0.452 nan 8.360 nan 0.000 0.507 166 K N -0.042 120.284 120.400 -0.123 0.000 2.228 166 K HA 0.003 4.323 4.320 -0.000 0.000 0.202 166 K C 1.980 178.516 176.600 -0.107 0.000 1.051 166 K CA 0.878 57.113 56.287 -0.085 0.000 0.960 166 K CB 0.078 32.556 32.500 -0.037 0.000 0.743 166 K HN 0.059 nan 8.250 nan 0.000 0.458 167 T N 2.075 116.541 114.554 -0.146 0.000 2.814 167 T HA 0.032 4.382 4.350 -0.000 0.000 0.254 167 T C 1.796 176.388 174.700 -0.180 0.000 1.037 167 T CA 0.417 62.438 62.100 -0.133 0.000 1.143 167 T CB 0.058 68.865 68.868 -0.103 0.000 0.866 167 T HN -0.015 nan 8.240 nan 0.000 0.431 168 L N 1.304 122.338 121.223 -0.315 0.000 2.156 168 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 168 L C 2.679 179.405 176.870 -0.239 0.000 1.095 168 L CA 1.551 56.200 54.840 -0.319 0.000 0.770 168 L CB -1.681 40.046 42.059 -0.553 0.000 0.914 168 L HN 0.338 nan 8.230 nan 0.000 0.439 169 T N 0.780 115.200 114.554 -0.223 0.000 2.652 169 T HA -0.102 4.248 4.350 -0.000 0.000 0.267 169 T C -0.353 174.287 174.700 -0.100 0.000 1.039 169 T CA 1.510 63.523 62.100 -0.146 0.000 1.153 169 T CB -0.900 67.899 68.868 -0.114 0.000 0.863 169 T HN 0.216 nan 8.240 nan 0.000 0.428 170 P HA 0.007 nan 4.420 nan 0.000 0.216 170 P C 1.465 178.737 177.300 -0.046 0.000 1.150 170 P CA 0.890 63.961 63.100 -0.048 0.000 0.837 170 P CB -0.181 31.495 31.700 -0.040 0.000 0.786 171 I N -1.023 119.506 120.570 -0.069 0.000 2.127 171 I HA -0.254 3.916 4.170 -0.000 0.000 0.241 171 I C 2.306 178.370 176.117 -0.088 0.000 1.075 171 I CA 1.631 62.897 61.300 -0.056 0.000 1.334 171 I CB -0.540 37.410 38.000 -0.085 0.000 1.040 171 I HN -0.117 nan 8.210 nan 0.000 0.405 172 I N 0.095 120.569 120.570 -0.160 0.000 2.315 172 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 172 I C 2.542 178.440 176.117 -0.365 0.000 1.117 172 I CA 1.384 62.511 61.300 -0.289 0.000 1.404 172 I CB -0.467 37.353 38.000 -0.299 0.000 1.071 172 I HN 0.379 nan 8.210 nan 0.000 0.419 173 Q N 0.463 120.186 119.800 -0.128 0.000 2.046 173 Q HA -0.175 4.165 4.340 -0.000 0.000 0.200 173 Q C 2.133 178.129 176.000 -0.006 0.000 0.975 173 Q CA 1.068 56.894 55.803 0.038 0.000 0.836 173 Q CB -0.093 28.684 28.738 0.065 0.000 0.896 173 Q HN 0.443 nan 8.270 nan 0.000 0.428 174 E N 0.552 120.731 120.200 -0.035 0.000 2.065 174 E HA -0.255 4.095 4.350 -0.000 0.000 0.201 174 E C 1.870 178.240 176.600 -0.384 0.000 1.016 174 E CA 1.387 57.765 56.400 -0.036 0.000 0.818 174 E CB -0.516 29.249 29.700 0.109 0.000 0.749 174 E HN 0.410 nan 8.360 nan 0.000 0.453 175 Y N 0.944 120.878 120.300 -0.609 0.000 2.139 175 Y HA -0.280 4.270 4.550 -0.000 0.000 0.282 175 Y C 2.113 177.708 175.900 -0.509 0.000 1.179 175 Y CA 1.491 59.050 58.100 -0.901 0.000 1.161 175 Y CB -0.556 37.590 38.460 -0.522 0.000 0.970 175 Y HN -0.081 nan 8.280 nan 0.000 0.511 176 F N 0.808 120.514 119.950 -0.407 0.000 2.216 176 F HA -0.150 4.377 4.527 -0.000 0.000 0.300 176 F C 2.266 177.884 175.800 -0.304 0.000 1.085 176 F CA 1.453 59.241 58.000 -0.354 0.000 1.326 176 F CB -0.682 38.289 39.000 -0.049 0.000 1.027 176 F HN 0.114 nan 8.300 nan 0.000 0.497 177 E N -0.337 119.826 120.200 -0.061 0.000 2.005 177 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 177 E C 2.169 178.704 176.600 -0.108 0.000 0.987 177 E CA 1.944 58.307 56.400 -0.062 0.000 0.814 177 E CB -1.185 28.513 29.700 -0.004 0.000 0.772 177 E HN 0.594 nan 8.360 nan 0.000 0.453 178 H N -1.260 117.786 119.070 -0.040 0.000 2.502 178 H HA 0.210 4.766 4.556 -0.000 0.000 0.283 178 H C 1.310 176.612 175.328 -0.043 0.000 1.015 178 H CA 1.258 57.291 56.048 -0.026 0.000 1.298 178 H CB -0.295 29.474 29.762 0.011 0.000 1.411 178 H HN 0.324 nan 8.280 nan 0.000 0.556 179 G N 0.087 108.794 108.800 -0.155 0.000 2.159 179 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.256 179 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.256 179 G C -0.217 174.849 174.900 0.277 0.000 0.977 179 G CA 0.283 45.305 45.100 -0.129 0.000 0.652 179 G HN 0.721 nan 8.290 nan 0.000 0.531 180 D N 0.626 121.391 120.400 0.609 0.000 2.443 180 D HA 0.510 5.150 4.640 -0.000 0.000 0.221 180 D C 1.794 178.318 176.300 0.373 0.000 1.097 180 D CA 0.595 54.850 54.000 0.426 0.000 0.865 180 D CB 0.684 41.618 40.800 0.224 0.000 1.034 180 D HN 0.193 nan 8.370 nan 0.000 0.511 181 T N 1.881 116.575 114.554 0.234 0.000 2.759 181 T HA -0.223 4.127 4.350 -0.000 0.000 0.269 181 T C 1.648 176.334 174.700 -0.023 0.000 1.042 181 T CA 1.205 63.296 62.100 -0.014 0.000 1.140 181 T CB -0.271 68.589 68.868 -0.013 0.000 0.864 181 T HN 0.366 nan 8.240 nan 0.000 0.455 182 N N 0.754 119.468 118.700 0.023 0.000 2.104 182 N HA -0.164 4.576 4.740 -0.000 0.000 0.190 182 N C 1.975 177.481 175.510 -0.007 0.000 1.024 182 N CA 1.420 54.471 53.050 0.001 0.000 0.853 182 N CB -0.317 38.174 38.487 0.006 0.000 1.008 182 N HN 0.455 nan 8.380 nan 0.000 0.424 183 E N 0.665 120.873 120.200 0.013 0.000 2.118 183 E HA -0.119 4.231 4.350 -0.000 0.000 0.195 183 E C 2.043 178.645 176.600 0.002 0.000 0.992 183 E CA 0.513 56.907 56.400 -0.010 0.000 0.804 183 E CB -0.130 29.532 29.700 -0.063 0.000 0.741 183 E HN 0.207 nan 8.360 nan 0.000 0.458 184 V N 1.263 121.172 119.914 -0.008 0.000 2.229 184 V HA -0.278 3.842 4.120 -0.000 0.000 0.243 184 V C 2.497 178.546 176.094 -0.075 0.000 1.042 184 V CA 1.839 64.090 62.300 -0.081 0.000 1.000 184 V CB -1.206 30.467 31.823 -0.250 0.000 0.637 184 V HN 0.296 nan 8.190 nan 0.000 0.446 185 A N -0.225 122.549 122.820 -0.076 0.000 1.893 185 A HA -0.271 4.049 4.320 -0.000 0.000 0.222 185 A C 1.412 178.974 177.584 -0.036 0.000 1.309 185 A CA 1.880 53.886 52.037 -0.052 0.000 0.681 185 A CB -0.816 18.160 19.000 -0.040 0.000 0.842 185 A HN 0.601 nan 8.150 nan 0.000 0.468 189 R N 1.566 122.059 120.500 -0.013 0.000 2.190 189 R HA -0.276 4.064 4.340 -0.000 0.000 0.255 189 R C 0.965 177.262 176.300 -0.005 0.000 1.143 189 R CA 2.755 58.850 56.100 -0.008 0.000 0.965 189 R CB -0.452 29.841 30.300 -0.011 0.000 0.889 189 R HN 0.678 nan 8.270 nan 0.000 0.448 190 D N -1.066 119.330 120.400 -0.007 0.000 2.336 190 D HA -0.008 4.631 4.640 -0.000 0.000 0.228 190 D C 1.125 177.424 176.300 -0.002 0.000 1.120 190 D CA 0.088 54.084 54.000 -0.005 0.000 0.839 190 D CB 0.265 41.060 40.800 -0.008 0.000 0.932 190 D HN 0.096 nan 8.370 nan 0.000 0.509 191 L N -0.152 121.072 121.223 0.002 0.000 2.575 191 L HA 0.274 4.614 4.340 -0.000 0.000 0.228 191 L C -0.384 176.496 176.870 0.017 0.000 1.075 191 L CA 0.125 54.971 54.840 0.010 0.000 0.867 191 L CB -0.272 41.794 42.059 0.011 0.000 1.097 191 L HN 0.003 nan 8.230 nan 0.000 0.485 192 N N 0.409 119.117 118.700 0.013 0.000 2.424 192 N HA -0.206 4.534 4.740 -0.000 0.000 0.295 192 N C 0.237 175.760 175.510 0.021 0.000 1.468 192 N CA 0.841 53.898 53.050 0.013 0.000 0.651 192 N CB -0.771 37.721 38.487 0.009 0.000 0.969 192 N HN 0.201 nan 8.380 nan 0.000 0.482 193 L N 1.006 122.242 121.223 0.022 0.000 2.515 193 L HA 0.243 4.583 4.340 -0.000 0.000 0.202 193 L C 2.106 178.980 176.870 0.007 0.000 1.056 193 L CA 0.567 55.423 54.840 0.027 0.000 0.847 193 L CB -0.461 41.628 42.059 0.049 0.000 1.131 193 L HN 0.702 nan 8.230 nan 0.000 0.484 194 G N 0.600 109.403 108.800 0.005 0.000 4.011 194 G HA2 -0.352 3.608 3.960 -0.000 0.000 0.348 194 G HA3 -0.352 3.608 3.960 -0.000 0.000 0.348 194 G C 0.448 175.342 174.900 -0.009 0.000 1.310 194 G CA 0.664 45.763 45.100 -0.002 0.000 1.056 194 G HN 0.368 nan 8.290 nan 0.000 0.728 198 S N 0.287 115.991 115.700 0.008 0.000 2.474 198 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 198 S C 1.671 176.276 174.600 0.009 0.000 0.997 198 S CA 1.018 59.225 58.200 0.013 0.000 0.949 198 S CB 0.033 63.243 63.200 0.016 0.000 0.766 198 S HN 0.426 nan 8.310 nan 0.000 0.517 199 G N 0.738 109.540 108.800 0.003 0.000 2.848 199 G HA2 0.124 4.084 3.960 -0.000 0.000 0.208 199 G HA3 0.124 4.084 3.960 -0.000 0.000 0.208 199 G C 1.110 176.164 174.900 0.257 0.000 1.152 199 G CA 0.435 45.566 45.100 0.053 0.000 0.789 199 G HN 0.450 nan 8.290 nan 0.000 0.531 200 V N 1.559 121.572 119.914 0.164 0.000 2.273 200 V HA -0.027 4.093 4.120 -0.000 0.000 0.242 200 V C 0.281 176.373 176.094 -0.004 0.000 1.035 200 V CA 1.606 63.964 62.300 0.097 0.000 1.013 200 V CB -0.633 31.217 31.823 0.044 0.000 0.652 200 V HN 0.175 nan 8.190 nan 0.000 0.452 201 P HA -0.171 nan 4.420 nan 0.000 0.218 201 P C 1.878 179.074 177.300 -0.174 0.000 1.154 201 P CA 1.569 64.606 63.100 -0.104 0.000 0.872 201 P CB -0.161 31.488 31.700 -0.085 0.000 0.790 202 V N -0.614 119.228 119.914 -0.120 0.000 2.343 202 V HA -0.215 3.905 4.120 -0.000 0.000 0.247 202 V C 2.543 178.578 176.094 -0.098 0.000 1.051 202 V CA 1.499 63.718 62.300 -0.135 0.000 1.036 202 V CB -1.130 30.660 31.823 -0.055 0.000 0.654 202 V HN 0.101 nan 8.190 nan 0.000 0.451 203 L N -0.427 120.779 121.223 -0.029 0.000 2.027 203 L HA -0.161 4.179 4.340 -0.000 0.000 0.206 203 L C 2.664 179.493 176.870 -0.069 0.000 1.074 203 L CA 1.697 56.515 54.840 -0.036 0.000 0.745 203 L CB -0.625 41.407 42.059 -0.044 0.000 0.898 203 L HN 0.396 nan 8.230 nan 0.000 0.433 204 A N -0.410 122.354 122.820 -0.094 0.000 1.841 204 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 204 A C 2.166 179.709 177.584 -0.067 0.000 1.199 204 A CA 2.132 54.124 52.037 -0.073 0.000 0.621 204 A CB -1.119 17.820 19.000 -0.101 0.000 0.835 204 A HN 0.238 nan 8.150 nan 0.000 0.445 205 V N 0.032 119.786 119.914 -0.268 0.000 2.453 205 V HA -0.250 3.870 4.120 -0.000 0.000 0.252 205 V C 2.787 178.741 176.094 -0.234 0.000 1.068 205 V CA 2.327 64.316 62.300 -0.519 0.000 1.070 205 V CB -0.763 30.498 31.823 -0.937 0.000 0.664 205 V HN 0.581 nan 8.190 nan 0.000 0.461 206 S N -0.350 115.266 115.700 -0.140 0.000 2.335 206 S HA -0.056 4.414 4.470 -0.000 0.000 0.217 206 S C 1.883 176.472 174.600 -0.018 0.000 1.032 206 S CA 1.368 59.528 58.200 -0.066 0.000 0.985 206 S CB -0.302 62.866 63.200 -0.053 0.000 0.896 206 S HN 0.458 nan 8.310 nan 0.000 0.445 207 L N 1.454 122.684 121.223 0.012 0.000 2.011 207 L HA -0.308 4.032 4.340 -0.000 0.000 0.225 207 L C 2.801 179.671 176.870 0.000 0.000 1.084 207 L CA 1.694 56.563 54.840 0.048 0.000 0.791 207 L CB -0.967 41.204 42.059 0.187 0.000 0.898 207 L HN 0.355 nan 8.230 nan 0.000 0.440 208 A N -0.189 122.677 122.820 0.076 0.000 1.948 208 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 208 A C 2.267 179.850 177.584 -0.003 0.000 1.177 208 A CA 1.691 53.735 52.037 0.011 0.000 0.636 208 A CB -0.780 18.370 19.000 0.250 0.000 0.815 208 A HN 0.417 nan 8.150 nan 0.000 0.449 209 L N -0.803 120.456 121.223 0.061 0.000 2.079 209 L HA -0.188 4.152 4.340 -0.000 0.000 0.210 209 L C 1.798 178.665 176.870 -0.004 0.000 1.081 209 L CA 1.506 56.385 54.840 0.065 0.000 0.752 209 L CB -0.458 41.642 42.059 0.069 0.000 0.896 209 L HN 0.483 nan 8.230 nan 0.000 0.433 210 E N -0.366 119.807 120.200 -0.045 0.000 2.335 210 E HA 0.136 4.486 4.350 -0.000 0.000 0.191 210 E C 0.612 177.130 176.600 -0.137 0.000 1.077 210 E CA -0.143 56.215 56.400 -0.069 0.000 1.010 210 E CB 0.380 30.047 29.700 -0.055 0.000 1.141 210 E HN 0.444 nan 8.360 nan 0.000 0.452 211 G N 0.230 108.923 108.800 -0.179 0.000 3.247 211 G HA2 0.344 4.304 3.960 -0.000 0.000 0.226 211 G HA3 0.344 4.304 3.960 -0.000 0.000 0.226 211 G C -0.655 174.205 174.900 -0.067 0.000 1.220 211 G CA -0.553 44.376 45.100 -0.285 0.000 0.875 211 G HN -0.142 nan 8.290 nan 0.000 0.606 212 K N -0.331 120.199 120.400 0.216 0.000 2.185 212 K HA 0.581 4.901 4.320 -0.000 0.000 0.240 212 K C 1.269 177.849 176.600 -0.034 0.000 0.983 212 K CA -0.223 56.126 56.287 0.104 0.000 0.873 212 K CB 1.892 34.429 32.500 0.062 0.000 1.118 212 K HN 0.439 nan 8.250 nan 0.000 0.441 213 A N 1.284 124.054 122.820 -0.083 0.000 1.940 213 A HA -0.285 4.035 4.320 -0.000 0.000 0.221 213 A C 2.195 179.636 177.584 -0.237 0.000 1.190 213 A CA 3.080 55.032 52.037 -0.141 0.000 0.647 213 A CB -1.029 17.993 19.000 0.036 0.000 0.821 213 A HN 0.848 nan 8.150 nan 0.000 0.457 214 S N -0.330 115.216 115.700 -0.256 0.000 2.387 214 S HA -0.291 4.179 4.470 -0.000 0.000 0.230 214 S C 1.769 176.112 174.600 -0.429 0.000 1.035 214 S CA 1.596 59.594 58.200 -0.336 0.000 1.014 214 S CB -1.107 61.866 63.200 -0.378 0.000 0.836 214 S HN 0.765 nan 8.310 nan 0.000 0.466 215 H N 1.162 120.020 119.070 -0.354 0.000 2.495 215 H HA 0.173 4.729 4.556 -0.000 0.000 0.287 215 H C 2.319 177.438 175.328 -0.347 0.000 1.033 215 H CA 1.119 56.861 56.048 -0.510 0.000 1.307 215 H CB -0.132 29.026 29.762 -1.006 0.000 1.401 215 H HN 0.514 nan 8.280 nan 0.000 0.555 216 R N 0.793 121.028 120.500 -0.442 0.000 2.100 216 R HA -0.029 4.311 4.340 -0.000 0.000 0.220 216 R C 1.195 176.868 176.300 -1.045 0.000 1.091 216 R CA 0.049 55.626 56.100 -0.872 0.000 0.986 216 R CB 0.142 29.366 30.300 -1.793 0.000 0.888 216 R HN 0.175 nan 8.270 nan 0.000 0.444 220 S N 1.800 117.790 115.700 0.483 0.000 2.389 220 S HA -0.247 4.223 4.470 -0.000 0.000 0.229 220 S C 1.933 176.706 174.600 0.288 0.000 1.048 220 S CA 2.358 60.832 58.200 0.458 0.000 1.117 220 S CB -0.361 63.142 63.200 0.505 0.000 1.020 220 S HN 0.368 nan 8.310 nan 0.000 0.430 221 K N 1.332 121.883 120.400 0.253 0.000 2.032 221 K HA -0.146 4.174 4.320 -0.000 0.000 0.218 221 K C 1.980 178.664 176.600 0.139 0.000 1.054 221 K CA 1.611 58.010 56.287 0.188 0.000 0.941 221 K CB -1.103 31.514 32.500 0.195 0.000 0.720 221 K HN 0.281 nan 8.250 nan 0.000 0.449 222 L N 0.107 121.411 121.223 0.135 0.000 2.043 222 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 222 L C 1.990 178.839 176.870 -0.035 0.000 1.075 222 L CA 1.665 56.466 54.840 -0.065 0.000 0.752 222 L CB -0.766 41.151 42.059 -0.236 0.000 0.891 222 L HN 0.243 nan 8.230 nan 0.000 0.432 223 L N -0.778 120.477 121.223 0.054 0.000 1.988 223 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 223 L C 2.827 179.732 176.870 0.059 0.000 1.071 223 L CA 2.125 57.005 54.840 0.066 0.000 0.744 223 L CB -1.426 40.725 42.059 0.153 0.000 0.893 223 L HN 0.450 nan 8.230 nan 0.000 0.433 224 S N -0.973 114.779 115.700 0.086 0.000 2.407 224 S HA -0.228 4.242 4.470 -0.000 0.000 0.235 224 S C 1.642 176.264 174.600 0.038 0.000 1.036 224 S CA 1.729 59.968 58.200 0.065 0.000 1.013 224 S CB -0.255 62.993 63.200 0.079 0.000 0.820 224 S HN 0.469 nan 8.310 nan 0.000 0.476 225 D N 0.569 120.985 120.400 0.027 0.000 2.183 225 D HA 0.098 4.738 4.640 -0.000 0.000 0.205 225 D C 1.852 178.149 176.300 -0.006 0.000 0.962 225 D CA 0.618 54.624 54.000 0.010 0.000 0.849 225 D CB -0.199 40.602 40.800 0.001 0.000 0.978 225 D HN 0.371 nan 8.370 nan 0.000 0.488 226 L N -0.097 121.116 121.223 -0.018 0.000 2.217 226 L HA 0.010 4.350 4.340 -0.000 0.000 0.211 226 L C 1.029 177.895 176.870 -0.007 0.000 1.107 226 L CA 0.151 54.975 54.840 -0.026 0.000 0.783 226 L CB 0.010 42.043 42.059 -0.043 0.000 0.919 226 L HN 0.094 nan 8.230 nan 0.000 0.442 227 C N 0.919 120.222 119.300 0.005 0.000 2.482 227 C HA 0.506 4.966 4.460 -0.000 0.000 0.378 227 C C 1.427 176.421 174.990 0.007 0.000 1.284 227 C CA 0.402 59.426 59.018 0.010 0.000 1.826 227 C CB -0.753 26.998 27.740 0.018 0.000 2.473 227 C HN 0.788 nan 8.230 nan 0.000 0.562 228 G N 4.247 113.050 108.800 0.005 0.000 3.102 228 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.200 228 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.200 228 G C 1.064 175.965 174.900 0.002 0.000 1.685 228 G CA 0.839 45.941 45.100 0.004 0.000 1.299 228 G HN 1.256 nan 8.290 nan 0.000 0.576 229 T N -0.731 113.822 114.554 -0.001 0.000 3.015 229 T HA 0.586 4.936 4.350 -0.000 0.000 0.250 229 T C 0.983 175.679 174.700 -0.006 0.000 1.057 229 T CA 1.563 63.661 62.100 -0.003 0.000 1.066 229 T CB 0.477 69.342 68.868 -0.005 0.000 0.959 229 T HN 1.409 nan 8.240 nan 0.000 0.488 233 T N -0.393 114.167 114.554 0.010 0.000 3.077 233 T HA 0.007 4.357 4.350 -0.000 0.000 0.269 233 T C 1.510 176.218 174.700 0.013 0.000 1.146 233 T CA 2.145 64.247 62.100 0.004 0.000 1.091 233 T CB -0.801 68.064 68.868 -0.005 0.000 0.892 233 T HN 0.646 nan 8.240 nan 0.000 0.533 234 T N 1.454 116.022 114.554 0.022 0.000 2.809 234 T HA -0.005 4.345 4.350 -0.000 0.000 0.260 234 T C 1.392 176.119 174.700 0.044 0.000 1.039 234 T CA 1.461 63.582 62.100 0.035 0.000 1.141 234 T CB -0.527 68.357 68.868 0.028 0.000 0.869 234 T HN 0.563 nan 8.240 nan 0.000 0.437 235 D N 1.057 121.479 120.400 0.035 0.000 2.106 235 D HA -0.112 4.528 4.640 -0.000 0.000 0.191 235 D C 2.129 178.466 176.300 0.062 0.000 0.997 235 D CA 1.114 55.138 54.000 0.040 0.000 0.834 235 D CB -0.573 40.244 40.800 0.028 0.000 0.956 235 D HN 0.209 nan 8.370 nan 0.000 0.448 236 V N 0.522 120.473 119.914 0.062 0.000 2.324 236 V HA -0.282 3.838 4.120 -0.000 0.000 0.250 236 V C 2.257 178.432 176.094 0.135 0.000 1.060 236 V CA 1.836 64.199 62.300 0.106 0.000 1.042 236 V CB -0.645 31.219 31.823 0.068 0.000 0.650 236 V HN 0.123 nan 8.190 nan 0.000 0.450 237 E N 0.160 120.396 120.200 0.059 0.000 2.070 237 E HA -0.232 4.118 4.350 -0.000 0.000 0.197 237 E C 2.303 179.057 176.600 0.257 0.000 1.004 237 E CA 1.569 58.035 56.400 0.110 0.000 0.805 237 E CB -0.169 29.626 29.700 0.157 0.000 0.744 237 E HN 0.562 nan 8.360 nan 0.000 0.451 238 K N -0.224 120.280 120.400 0.172 0.000 2.002 238 K HA -0.106 4.213 4.320 -0.000 0.000 0.209 238 K C 2.379 179.069 176.600 0.151 0.000 1.048 238 K CA 1.368 57.745 56.287 0.150 0.000 0.930 238 K CB -0.217 32.331 32.500 0.080 0.000 0.714 238 K HN -0.005 nan 8.250 nan 0.000 0.438 239 S N 0.973 116.739 115.700 0.110 0.000 2.380 239 S HA -0.197 4.273 4.470 -0.000 0.000 0.229 239 S C 1.809 176.418 174.600 0.014 0.000 1.050 239 S CA 1.740 59.958 58.200 0.030 0.000 1.100 239 S CB -0.480 62.719 63.200 -0.002 0.000 0.984 239 S HN 0.203 nan 8.310 nan 0.000 0.434 240 F N 1.664 121.649 119.950 0.059 0.000 2.171 240 F HA -0.112 4.415 4.527 -0.000 0.000 0.300 240 F C 2.388 178.337 175.800 0.249 0.000 1.090 240 F CA 1.184 59.257 58.000 0.122 0.000 1.293 240 F CB -0.431 38.593 39.000 0.041 0.000 1.013 240 F HN 0.112 nan 8.300 nan 0.000 0.486 241 D N 0.183 120.883 120.400 0.501 0.000 2.104 241 D HA -0.207 4.433 4.640 -0.000 0.000 0.194 241 D C 2.152 178.589 176.300 0.228 0.000 0.994 241 D CA 1.342 55.591 54.000 0.415 0.000 0.830 241 D CB -0.323 40.680 40.800 0.338 0.000 0.959 241 D HN 0.067 nan 8.370 nan 0.000 0.452 242 K N 0.738 121.225 120.400 0.145 0.000 2.026 242 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 242 K C 2.175 178.793 176.600 0.029 0.000 1.048 242 K CA 0.929 57.255 56.287 0.065 0.000 0.929 242 K CB -0.735 31.780 32.500 0.025 0.000 0.713 242 K HN 0.116 nan 8.250 nan 0.000 0.439 243 L N 0.401 121.618 121.223 -0.011 0.000 2.012 243 L HA -0.176 4.164 4.340 -0.000 0.000 0.210 243 L C 2.376 179.250 176.870 0.006 0.000 1.073 243 L CA 1.438 56.241 54.840 -0.062 0.000 0.748 243 L CB -0.382 41.539 42.059 -0.231 0.000 0.891 243 L HN 0.213 nan 8.230 nan 0.000 0.431 244 L N -0.724 120.538 121.223 0.065 0.000 2.131 244 L HA -0.252 4.088 4.340 -0.000 0.000 0.210 244 L C 2.615 179.498 176.870 0.021 0.000 1.092 244 L CA 1.240 56.102 54.840 0.036 0.000 0.759 244 L CB -0.504 41.544 42.059 -0.019 0.000 0.903 244 L HN 0.259 nan 8.230 nan 0.000 0.435 245 K N -0.049 120.379 120.400 0.047 0.000 2.103 245 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 245 K C 1.322 177.937 176.600 0.026 0.000 1.052 245 K CA 1.263 57.577 56.287 0.045 0.000 0.945 245 K CB 0.115 32.652 32.500 0.062 0.000 0.722 245 K HN 0.225 nan 8.250 nan 0.000 0.443 246 D N 1.014 121.424 120.400 0.017 0.000 2.347 246 D HA -0.062 4.578 4.640 -0.000 0.000 0.215 246 D C 1.708 178.014 176.300 0.009 0.000 0.976 246 D CA 0.220 54.225 54.000 0.009 0.000 0.884 246 D CB 0.048 40.847 40.800 -0.002 0.000 0.915 246 D HN 0.161 nan 8.370 nan 0.000 0.526 247 L N 0.814 122.045 121.223 0.013 0.000 2.064 247 L HA -0.209 4.131 4.340 -0.000 0.000 0.216 247 L C -0.600 176.280 176.870 0.017 0.000 1.077 247 L CA 1.677 56.528 54.840 0.018 0.000 0.766 247 L CB -1.263 40.808 42.059 0.020 0.000 0.890 247 L HN 0.111 nan 8.230 nan 0.000 0.435 248 P HA -0.140 nan 4.420 nan 0.000 0.225 248 P C 1.237 178.544 177.300 0.012 0.000 1.148 248 P CA 1.131 64.239 63.100 0.013 0.000 0.779 248 P CB 0.070 31.777 31.700 0.012 0.000 0.780 249 E N -0.709 119.498 120.200 0.010 0.000 2.127 249 E HA 0.061 4.411 4.350 -0.000 0.000 0.191 249 E C 1.956 178.561 176.600 0.009 0.000 0.964 249 E CA 0.560 56.965 56.400 0.008 0.000 0.832 249 E CB -0.454 29.250 29.700 0.007 0.000 0.790 249 E HN 0.261 nan 8.360 nan 0.000 0.465 250 L N 0.684 121.913 121.223 0.010 0.000 2.191 250 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 250 L C 2.400 179.281 176.870 0.018 0.000 1.103 250 L CA 0.946 55.793 54.840 0.011 0.000 0.769 250 L CB -0.357 41.708 42.059 0.011 0.000 0.908 250 L HN 0.052 nan 8.230 nan 0.000 0.438 251 A N -0.243 122.588 122.820 0.020 0.000 2.067 251 A HA -0.022 4.298 4.320 -0.000 0.000 0.217 251 A C 2.224 179.818 177.584 0.017 0.000 1.156 251 A CA 0.647 52.698 52.037 0.023 0.000 0.683 251 A CB -0.347 18.668 19.000 0.024 0.000 0.808 251 A HN 0.336 nan 8.150 nan 0.000 0.455 252 L N -0.403 120.827 121.223 0.012 0.000 2.017 252 L HA -0.165 4.175 4.340 -0.000 0.000 0.208 252 L C 1.192 178.066 176.870 0.007 0.000 1.073 252 L CA 1.490 56.336 54.840 0.008 0.000 0.745 252 L CB -0.446 41.617 42.059 0.006 0.000 0.894 252 L HN 0.328 nan 8.230 nan 0.000 0.432 253 D N -1.297 119.107 120.400 0.007 0.000 2.349 253 D HA 0.059 4.699 4.640 -0.000 0.000 0.214 253 D C 0.055 176.359 176.300 0.006 0.000 1.063 253 D CA 0.477 54.478 54.000 0.003 0.000 0.847 253 D CB 0.736 41.535 40.800 -0.001 0.000 0.933 253 D HN 0.204 nan 8.370 nan 0.000 0.513 254 T N 1.051 115.614 114.554 0.015 0.000 3.305 254 T HA 0.144 4.494 4.350 -0.000 0.000 0.309 254 T C -2.184 172.535 174.700 0.032 0.000 0.889 254 T CA -0.867 61.247 62.100 0.024 0.000 1.386 254 T CB 2.303 71.191 68.868 0.033 0.000 0.929 254 T HN -0.256 nan 8.240 nan 0.000 0.538 255 P HA -0.141 nan 4.420 nan 0.000 0.218 255 P C 0.780 178.103 177.300 0.038 0.000 1.150 255 P CA 1.217 64.333 63.100 0.027 0.000 0.841 255 P CB 0.123 31.835 31.700 0.020 0.000 0.784 256 R N -1.336 119.194 120.500 0.051 0.000 2.694 256 R HA 0.426 4.766 4.340 -0.000 0.000 0.334 256 R C 1.572 177.925 176.300 0.090 0.000 1.143 256 R CA 0.041 56.180 56.100 0.066 0.000 1.073 256 R CB -0.061 30.283 30.300 0.073 0.000 1.366 256 R HN 0.078 nan 8.270 nan 0.000 0.577 257 A N 2.179 125.049 122.820 0.083 0.000 1.969 257 A HA 0.014 4.334 4.320 -0.000 0.000 0.218 257 A C -0.618 177.038 177.584 0.120 0.000 1.169 257 A CA 0.835 52.938 52.037 0.109 0.000 0.635 257 A CB -0.676 18.372 19.000 0.079 0.000 0.810 257 A HN 0.153 nan 8.150 nan 0.000 0.445 258 P HA -0.238 nan 4.420 nan 0.000 0.214 258 P C 1.385 178.748 177.300 0.106 0.000 1.163 258 P CA 1.909 65.060 63.100 0.085 0.000 0.889 258 P CB -0.214 31.518 31.700 0.055 0.000 0.790 259 Q N -0.930 118.928 119.800 0.096 0.000 2.224 259 Q HA -0.055 4.285 4.340 -0.000 0.000 0.203 259 Q C 1.954 178.041 176.000 0.145 0.000 0.970 259 Q CA 1.043 56.902 55.803 0.093 0.000 0.865 259 Q CB -1.116 27.660 28.738 0.062 0.000 0.922 259 Q HN 0.227 nan 8.270 nan 0.000 0.445 260 L N 0.135 121.483 121.223 0.208 0.000 2.156 260 L HA -0.095 4.245 4.340 -0.000 0.000 0.208 260 L C 2.197 179.355 176.870 0.481 0.000 1.095 260 L CA 0.454 55.496 54.840 0.337 0.000 0.770 260 L CB -0.148 42.107 42.059 0.327 0.000 0.914 260 L HN 0.113 nan 8.230 nan 0.000 0.439 261 V N -0.153 119.998 119.914 0.396 0.000 2.255 261 V HA -0.161 3.959 4.120 -0.000 0.000 0.243 261 V C 2.644 178.991 176.094 0.422 0.000 1.038 261 V CA 1.910 64.483 62.300 0.454 0.000 1.008 261 V CB -1.337 30.648 31.823 0.270 0.000 0.645 261 V HN 0.535 nan 8.190 nan 0.000 0.449 262 G N -0.910 108.041 108.800 0.252 0.000 2.606 262 G HA2 -0.362 3.598 3.960 -0.000 0.000 0.223 262 G HA3 -0.362 3.598 3.960 -0.000 0.000 0.223 262 G C 1.501 176.475 174.900 0.124 0.000 1.106 262 G CA 1.436 46.633 45.100 0.162 0.000 0.745 262 G HN 0.587 nan 8.290 nan 0.000 0.597 263 Q N -1.233 118.632 119.800 0.108 0.000 2.204 263 Q HA 0.152 4.492 4.340 -0.000 0.000 0.198 263 Q C 2.258 178.260 176.000 0.003 0.000 0.946 263 Q CA 0.377 56.098 55.803 -0.137 0.000 0.859 263 Q CB -0.102 28.305 28.738 -0.552 0.000 0.946 263 Q HN 0.488 nan 8.270 nan 0.000 0.474 264 F N 0.631 120.810 119.950 0.382 0.000 2.161 264 F HA -0.209 4.318 4.527 -0.000 0.000 0.300 264 F C 1.904 177.905 175.800 0.335 0.000 1.089 264 F CA 1.054 59.367 58.000 0.521 0.000 1.282 264 F CB -0.184 39.175 39.000 0.599 0.000 1.010 264 F HN 0.043 nan 8.300 nan 0.000 0.485 265 I N -0.401 120.429 120.570 0.433 0.000 2.090 265 I HA -0.318 3.852 4.170 -0.000 0.000 0.236 265 I C 2.606 178.688 176.117 -0.058 0.000 1.064 265 I CA 1.475 62.772 61.300 -0.005 0.000 1.324 265 I CB -0.749 37.303 38.000 0.087 0.000 1.044 265 I HN 0.057 nan 8.210 nan 0.000 0.399 266 A N 0.034 122.853 122.820 -0.003 0.000 2.024 266 A HA -0.224 4.096 4.320 -0.000 0.000 0.220 266 A C 2.381 179.936 177.584 -0.047 0.000 1.164 266 A CA 1.433 53.448 52.037 -0.037 0.000 0.643 266 A CB -0.557 18.413 19.000 -0.050 0.000 0.806 266 A HN 0.279 nan 8.150 nan 0.000 0.451 267 R N -0.589 119.896 120.500 -0.025 0.000 2.090 267 R HA -0.004 4.336 4.340 -0.000 0.000 0.228 267 R C 2.368 178.678 176.300 0.016 0.000 1.110 267 R CA 1.320 57.419 56.100 -0.002 0.000 0.973 267 R CB -0.577 29.762 30.300 0.064 0.000 0.869 267 R HN 0.500 nan 8.270 nan 0.000 0.440 268 A N 0.255 123.069 122.820 -0.009 0.000 1.898 268 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 268 A C 2.356 179.867 177.584 -0.121 0.000 1.181 268 A CA 1.264 53.250 52.037 -0.085 0.000 0.620 268 A CB -0.541 18.278 19.000 -0.303 0.000 0.819 268 A HN 0.109 nan 8.150 nan 0.000 0.442 269 V N 0.213 120.048 119.914 -0.132 0.000 2.214 269 V HA -0.254 3.866 4.120 -0.000 0.000 0.247 269 V C 2.902 178.970 176.094 -0.043 0.000 1.051 269 V CA 2.194 64.446 62.300 -0.081 0.000 1.003 269 V CB -1.765 30.028 31.823 -0.049 0.000 0.635 269 V HN 0.594 nan 8.190 nan 0.000 0.447 270 G N -0.273 108.508 108.800 -0.033 0.000 2.661 270 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.224 270 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.224 270 G C 0.966 175.862 174.900 -0.007 0.000 1.114 270 G CA 1.597 46.686 45.100 -0.019 0.000 0.751 270 G HN 0.572 nan 8.290 nan 0.000 0.609 271 D N 0.084 120.484 120.400 -0.001 0.000 2.342 271 D HA 0.303 4.943 4.640 -0.000 0.000 0.221 271 D C 1.728 178.027 176.300 -0.001 0.000 1.101 271 D CA 0.496 54.503 54.000 0.012 0.000 0.837 271 D CB -0.389 40.434 40.800 0.038 0.000 0.938 271 D HN 0.299 nan 8.370 nan 0.000 0.508 272 G N 2.040 110.831 108.800 -0.015 0.000 2.451 272 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.296 272 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.296 272 G C 1.055 175.940 174.900 -0.026 0.000 0.922 272 G CA 0.970 46.057 45.100 -0.022 0.000 1.074 272 G HN 0.605 nan 8.290 nan 0.000 0.509 273 I N -3.831 116.715 120.570 -0.041 0.000 3.603 273 I HA 0.486 4.656 4.170 -0.000 0.000 0.297 273 I C 0.131 176.178 176.117 -0.117 0.000 1.269 273 I CA -0.101 61.170 61.300 -0.049 0.000 1.361 273 I CB 0.243 38.233 38.000 -0.016 0.000 1.063 273 I HN 0.038 nan 8.210 nan 0.000 0.448 274 L N 3.192 124.314 121.223 -0.168 0.000 2.343 274 L HA 0.376 4.716 4.340 -0.000 0.000 0.278 274 L C 0.325 177.137 176.870 -0.097 0.000 0.996 274 L CA -0.924 53.773 54.840 -0.239 0.000 0.831 274 L CB 1.150 42.933 42.059 -0.459 0.000 1.232 274 L HN 0.408 nan 8.230 nan 0.000 0.413 275 C N 2.419 121.701 119.300 -0.030 0.000 2.746 275 C HA 0.127 4.587 4.460 -0.000 0.000 0.403 275 C C 1.539 176.558 174.990 0.049 0.000 1.270 275 C CA -0.195 58.834 59.018 0.019 0.000 1.978 275 C CB 0.126 27.892 27.740 0.045 0.000 2.724 275 C HN 0.980 nan 8.230 nan 0.000 0.678 276 N N 0.902 119.627 118.700 0.041 0.000 2.313 276 N HA 0.013 4.753 4.740 -0.000 0.000 0.207 276 N C 0.744 176.291 175.510 0.063 0.000 1.141 276 N CA 0.438 53.517 53.050 0.049 0.000 0.830 276 N CB -0.465 38.037 38.487 0.025 0.000 1.008 276 N HN 0.849 nan 8.380 nan 0.000 0.481 277 T N -0.919 113.682 114.554 0.078 0.000 3.031 277 T HA -0.024 4.326 4.350 -0.000 0.000 0.254 277 T C 1.165 175.919 174.700 0.090 0.000 1.060 277 T CA 0.002 62.140 62.100 0.064 0.000 1.135 277 T CB -0.354 68.540 68.868 0.042 0.000 0.896 277 T HN 0.197 nan 8.240 nan 0.000 0.472 278 Y N 2.562 122.870 120.300 0.013 0.000 1.967 278 Y HA -0.358 4.192 4.550 -0.000 0.000 0.255 278 Y C 1.990 177.960 175.900 0.116 0.000 1.197 278 Y CA 1.590 59.718 58.100 0.046 0.000 1.088 278 Y CB -0.723 37.751 38.460 0.024 0.000 0.917 278 Y HN 0.139 nan 8.280 nan 0.000 0.497 279 I N 0.144 120.831 120.570 0.195 0.000 2.151 279 I HA -0.384 3.786 4.170 -0.000 0.000 0.243 279 I C 2.034 178.196 176.117 0.074 0.000 1.080 279 I CA 1.929 63.304 61.300 0.125 0.000 1.339 279 I CB -0.613 37.460 38.000 0.122 0.000 1.039 279 I HN 0.423 nan 8.210 nan 0.000 0.409 280 D N 0.495 120.923 120.400 0.047 0.000 2.178 280 D HA -0.150 4.490 4.640 -0.000 0.000 0.202 280 D C 2.233 178.525 176.300 -0.014 0.000 0.974 280 D CA 1.679 55.694 54.000 0.024 0.000 0.841 280 D CB -0.254 40.557 40.800 0.019 0.000 0.953 280 D HN 0.405 nan 8.370 nan 0.000 0.478 281 S N 0.105 115.762 115.700 -0.072 0.000 2.462 281 S HA -0.222 4.248 4.470 -0.000 0.000 0.243 281 S C 1.687 176.140 174.600 -0.244 0.000 1.003 281 S CA 0.718 58.813 58.200 -0.175 0.000 0.970 281 S CB -0.613 62.429 63.200 -0.264 0.000 0.762 281 S HN 0.326 nan 8.310 nan 0.000 0.510 282 Y N 1.106 121.321 120.300 -0.142 0.000 2.457 282 Y HA 0.399 4.949 4.550 -0.000 0.000 0.263 282 Y C 1.159 177.021 175.900 -0.063 0.000 1.164 282 Y CA -0.402 57.631 58.100 -0.112 0.000 1.274 282 Y CB 0.145 38.529 38.460 -0.127 0.000 1.097 282 Y HN 0.156 nan 8.280 nan 0.000 0.523 283 K N 0.835 121.278 120.400 0.071 0.000 2.569 283 K HA -0.053 4.267 4.320 -0.000 0.000 0.280 283 K C 0.885 177.505 176.600 0.033 0.000 0.984 283 K CA 0.854 57.167 56.287 0.043 0.000 1.064 283 K CB 0.046 32.556 32.500 0.017 0.000 0.866 283 K HN 0.487 nan 8.250 nan 0.000 0.492 284 G N 3.123 111.942 108.800 0.032 0.000 2.089 284 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.250 284 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.250 284 G C 0.571 175.488 174.900 0.029 0.000 0.772 284 G CA 1.084 46.200 45.100 0.026 0.000 1.141 284 G HN 0.859 nan 8.290 nan 0.000 0.356 285 T N -3.483 111.102 114.554 0.052 0.000 3.154 285 T HA 0.252 4.602 4.350 -0.000 0.000 0.258 285 T C 1.095 175.838 174.700 0.072 0.000 0.899 285 T CA 0.779 62.912 62.100 0.055 0.000 0.908 285 T CB -0.276 68.629 68.868 0.062 0.000 1.260 285 T HN 1.545 nan 8.240 nan 0.000 0.521 286 V N 1.857 121.821 119.914 0.084 0.000 2.584 286 V HA 0.377 4.497 4.120 -0.000 0.000 0.303 286 V C 0.390 176.506 176.094 0.037 0.000 1.035 286 V CA 0.359 62.695 62.300 0.060 0.000 1.172 286 V CB 0.477 32.319 31.823 0.032 0.000 0.896 286 V HN 0.314 nan 8.190 nan 0.000 0.486 287 D N 2.615 123.035 120.400 0.034 0.000 2.501 287 D HA 0.186 4.826 4.640 -0.000 0.000 0.224 287 D C -0.231 176.080 176.300 0.018 0.000 1.202 287 D CA -0.157 53.856 54.000 0.022 0.000 0.829 287 D CB 0.496 41.309 40.800 0.021 0.000 1.023 287 D HN 0.818 nan 8.370 nan 0.000 0.499 288 C N 1.305 120.613 119.300 0.015 0.000 2.251 288 C HA 0.325 4.785 4.460 -0.000 0.000 0.323 288 C C 2.108 177.098 174.990 -0.001 0.000 1.241 288 C CA -0.627 58.395 59.018 0.006 0.000 1.601 288 C CB -0.409 27.332 27.740 0.003 0.000 2.251 288 C HN 0.131 nan 8.230 nan 0.000 0.488 289 V N 5.608 125.524 119.914 0.003 0.000 2.332 289 V HA -0.245 3.875 4.120 -0.000 0.000 0.248 289 V C 2.281 178.376 176.094 0.001 0.000 1.055 289 V CA 2.204 64.506 62.300 0.003 0.000 1.038 289 V CB -1.022 30.805 31.823 0.007 0.000 0.651 289 V HN 0.909 nan 8.190 nan 0.000 0.450 290 Q N 0.453 120.255 119.800 0.003 0.000 2.020 290 Q HA -0.022 4.318 4.340 -0.000 0.000 0.198 290 Q C 2.503 178.502 176.000 -0.002 0.000 0.974 290 Q CA 1.527 57.334 55.803 0.007 0.000 0.829 290 Q CB -0.577 28.169 28.738 0.014 0.000 0.894 290 Q HN 0.602 nan 8.270 nan 0.000 0.433 291 A N 1.568 124.377 122.820 -0.019 0.000 1.958 291 A HA -0.312 4.008 4.320 -0.000 0.000 0.221 291 A C 2.091 179.629 177.584 -0.077 0.000 1.178 291 A CA 2.053 54.053 52.037 -0.062 0.000 0.642 291 A CB -0.578 18.361 19.000 -0.100 0.000 0.816 291 A HN 0.260 nan 8.150 nan 0.000 0.453 292 R N -0.267 120.204 120.500 -0.049 0.000 2.062 292 R HA -0.001 4.339 4.340 -0.000 0.000 0.231 292 R C 2.269 178.560 176.300 -0.016 0.000 1.136 292 R CA 1.848 57.926 56.100 -0.037 0.000 0.948 292 R CB -0.724 29.567 30.300 -0.015 0.000 0.845 292 R HN 0.369 nan 8.270 nan 0.000 0.430 293 A N 0.633 123.452 122.820 -0.003 0.000 1.917 293 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 293 A C 2.428 180.023 177.584 0.018 0.000 1.182 293 A CA 2.086 54.129 52.037 0.010 0.000 0.633 293 A CB -1.208 17.802 19.000 0.016 0.000 0.819 293 A HN 0.585 nan 8.150 nan 0.000 0.448 294 A N -0.479 122.354 122.820 0.021 0.000 1.877 294 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 294 A C 2.206 179.815 177.584 0.041 0.000 1.186 294 A CA 1.552 53.617 52.037 0.047 0.000 0.620 294 A CB -0.622 18.417 19.000 0.065 0.000 0.822 294 A HN 0.477 nan 8.150 nan 0.000 0.443 295 L N -0.571 120.653 121.223 0.003 0.000 2.017 295 L HA -0.203 4.137 4.340 -0.000 0.000 0.208 295 L C 2.316 179.197 176.870 0.017 0.000 1.073 295 L CA 1.519 56.361 54.840 0.003 0.000 0.745 295 L CB -0.770 41.257 42.059 -0.053 0.000 0.894 295 L HN 0.349 nan 8.230 nan 0.000 0.432 296 D N 0.299 120.704 120.400 0.008 0.000 2.160 296 D HA -0.277 4.363 4.640 -0.000 0.000 0.189 296 D C 2.080 178.387 176.300 0.012 0.000 1.003 296 D CA 1.768 55.775 54.000 0.011 0.000 0.846 296 D CB -0.098 40.707 40.800 0.008 0.000 0.949 296 D HN 0.074 nan 8.370 nan 0.000 0.446 297 K N 1.244 121.653 120.400 0.016 0.000 2.044 297 K HA -0.151 4.169 4.320 -0.000 0.000 0.210 297 K C 1.885 178.488 176.600 0.004 0.000 1.049 297 K CA 1.994 58.287 56.287 0.010 0.000 0.927 297 K CB -0.861 31.650 32.500 0.019 0.000 0.713 297 K HN 0.075 nan 8.250 nan 0.000 0.443 298 A N -0.319 122.514 122.820 0.021 0.000 1.940 298 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 298 A C 2.319 179.907 177.584 0.007 0.000 1.176 298 A CA 2.431 54.480 52.037 0.019 0.000 0.631 298 A CB -1.181 17.851 19.000 0.053 0.000 0.814 298 A HN 0.506 nan 8.150 nan 0.000 0.446 299 T N -0.311 114.251 114.554 0.013 0.000 2.668 299 T HA -0.117 4.233 4.350 -0.000 0.000 0.262 299 T C 1.883 176.582 174.700 -0.002 0.000 1.045 299 T CA 1.661 63.768 62.100 0.010 0.000 1.152 299 T CB -0.581 68.295 68.868 0.014 0.000 0.864 299 T HN 0.155 nan 8.240 nan 0.000 0.419 300 V N 1.635 121.547 119.914 -0.004 0.000 2.527 300 V HA -0.186 3.934 4.120 -0.000 0.000 0.255 300 V C 2.383 178.464 176.094 -0.022 0.000 1.081 300 V CA 1.487 63.780 62.300 -0.011 0.000 1.092 300 V CB -0.844 30.973 31.823 -0.010 0.000 0.673 300 V HN 0.360 nan 8.190 nan 0.000 0.470 301 L N -1.154 120.051 121.223 -0.030 0.000 2.007 301 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 301 L C 2.356 179.202 176.870 -0.041 0.000 1.073 301 L CA 1.580 56.391 54.840 -0.049 0.000 0.744 301 L CB -0.531 41.485 42.059 -0.072 0.000 0.898 301 L HN 0.206 nan 8.230 nan 0.000 0.435 302 L N -0.459 120.745 121.223 -0.030 0.000 2.042 302 L HA -0.165 4.175 4.340 -0.000 0.000 0.210 302 L C 1.950 178.809 176.870 -0.018 0.000 1.076 302 L CA 0.780 55.606 54.840 -0.024 0.000 0.749 302 L CB -0.575 41.476 42.059 -0.012 0.000 0.893 302 L HN 0.410 nan 8.230 nan 0.000 0.432 314 V N 5.784 125.541 119.914 -0.261 0.000 3.510 314 V HA 0.216 4.335 4.120 -0.000 0.000 0.270 314 V C 0.560 176.402 176.094 -0.419 0.000 1.201 314 V CA 0.798 62.879 62.300 -0.366 0.000 1.166 314 V CB -0.718 30.802 31.823 -0.505 0.000 0.825 314 V HN 0.718 nan 8.190 nan 0.000 0.484 315 W N -0.387 120.871 121.300 -0.070 0.000 1.945 315 W HA 0.554 5.214 4.660 -0.000 0.000 0.606 315 W C 1.526 178.010 176.519 -0.057 0.000 1.803 315 W CA -0.338 56.959 57.345 -0.081 0.000 1.990 315 W CB -0.727 28.676 29.460 -0.096 0.000 2.848 315 W HN 0.119 nan 8.180 nan 0.000 0.771 316 G N -0.060 108.905 108.800 0.274 0.000 2.680 316 G HA2 0.165 4.125 3.960 -0.000 0.000 0.274 316 G HA3 0.165 4.125 3.960 -0.000 0.000 0.274 316 G C 0.007 174.960 174.900 0.087 0.000 1.292 316 G CA -0.097 45.074 45.100 0.117 0.000 1.007 316 G HN 0.315 nan 8.290 nan 0.000 0.578 317 S N -0.867 114.873 115.700 0.066 0.000 3.031 317 S HA 0.374 4.844 4.470 -0.000 0.000 0.253 317 S C 0.861 175.483 174.600 0.037 0.000 0.996 317 S CA 0.091 58.316 58.200 0.041 0.000 1.098 317 S CB 0.168 63.463 63.200 0.158 0.000 1.042 317 S HN 0.980 nan 8.310 nan 0.000 0.593 318 G N 0.403 109.217 108.800 0.023 0.000 2.531 318 G HA2 0.680 4.640 3.960 -0.000 0.000 0.281 318 G HA3 0.680 4.640 3.960 -0.000 0.000 0.281 318 G C 0.259 175.128 174.900 -0.051 0.000 1.382 318 G CA -0.044 45.064 45.100 0.013 0.000 1.045 318 G HN 0.881 nan 8.290 nan 0.000 0.533 319 G N -2.908 105.855 108.800 -0.063 0.000 2.697 319 G HA2 0.372 4.332 3.960 -0.000 0.000 0.686 319 G HA3 0.372 4.332 3.960 -0.000 0.000 0.686 319 G C 0.922 175.757 174.900 -0.109 0.000 1.179 319 G CA 0.095 45.129 45.100 -0.109 0.000 0.765 319 G HN 1.620 nan 8.290 nan 0.000 0.649 320 G N -0.349 108.385 108.800 -0.110 0.000 2.450 320 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.220 320 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.220 320 G C 1.426 176.262 174.900 -0.106 0.000 1.130 320 G CA 1.687 46.723 45.100 -0.107 0.000 0.760 320 G HN 0.916 nan 8.290 nan 0.000 0.557 321 Q N 0.241 119.976 119.800 -0.109 0.000 2.632 321 Q HA 0.016 4.356 4.340 -0.000 0.000 0.220 321 Q C 0.868 176.807 176.000 -0.102 0.000 0.980 321 Q CA 0.611 56.354 55.803 -0.099 0.000 0.934 321 Q CB -0.171 28.500 28.738 -0.111 0.000 0.979 321 Q HN 0.527 nan 8.270 nan 0.000 0.557 322 Q N -0.866 118.867 119.800 -0.110 0.000 2.387 322 Q HA 0.385 4.725 4.340 -0.000 0.000 0.273 322 Q C -0.618 175.327 176.000 -0.092 0.000 1.089 322 Q CA -0.564 55.170 55.803 -0.114 0.000 0.824 322 Q CB 1.975 30.639 28.738 -0.123 0.000 1.367 322 Q HN 0.230 nan 8.270 nan 0.000 0.443 323 S N -0.214 115.455 115.700 -0.052 0.000 2.531 323 S HA 0.088 4.558 4.470 -0.000 0.000 0.279 323 S C 1.222 175.800 174.600 -0.036 0.000 1.305 323 S CA -0.636 57.546 58.200 -0.030 0.000 1.058 323 S CB 0.819 64.029 63.200 0.017 0.000 0.899 323 S HN 0.473 nan 8.310 nan 0.000 0.493 324 V N 3.421 123.273 119.914 -0.103 0.000 2.380 324 V HA -0.249 3.871 4.120 -0.000 0.000 0.251 324 V C 2.664 178.747 176.094 -0.018 0.000 1.063 324 V CA 2.206 64.411 62.300 -0.158 0.000 1.055 324 V CB -1.162 30.575 31.823 -0.143 0.000 0.657 324 V HN 0.923 nan 8.190 nan 0.000 0.455 325 N N -0.817 117.894 118.700 0.019 0.000 2.013 325 N HA -0.252 4.488 4.740 -0.000 0.000 0.195 325 N C 1.982 177.526 175.510 0.056 0.000 1.051 325 N CA 1.897 54.974 53.050 0.046 0.000 0.851 325 N CB -0.374 38.140 38.487 0.046 0.000 1.044 325 N HN 0.590 nan 8.380 nan 0.000 0.422 326 H N 1.691 120.756 119.070 -0.010 0.000 2.321 326 H HA -0.130 4.426 4.556 -0.000 0.000 0.295 326 H C 2.319 177.653 175.328 0.009 0.000 1.102 326 H CA 1.551 57.597 56.048 -0.004 0.000 1.266 326 H CB -0.249 29.504 29.762 -0.016 0.000 1.363 326 H HN 0.156 nan 8.280 nan 0.000 0.492 327 L N -0.125 121.163 121.223 0.108 0.000 1.944 327 L HA -0.237 4.103 4.340 -0.000 0.000 0.218 327 L C 3.010 179.956 176.870 0.127 0.000 1.075 327 L CA 1.530 56.427 54.840 0.095 0.000 0.767 327 L CB -0.989 41.054 42.059 -0.027 0.000 0.890 327 L HN 0.068 nan 8.230 nan 0.000 0.434 328 V N 0.033 120.060 119.914 0.188 0.000 2.280 328 V HA -0.393 3.727 4.120 -0.000 0.000 0.258 328 V C 2.664 178.793 176.094 0.058 0.000 1.081 328 V CA 2.095 64.495 62.300 0.166 0.000 1.070 328 V CB -0.815 31.106 31.823 0.164 0.000 0.666 328 V HN 0.462 nan 8.190 nan 0.000 0.450 329 K N -0.689 119.702 120.400 -0.015 0.000 2.103 329 K HA -0.181 4.138 4.320 -0.000 0.000 0.207 329 K C 2.119 178.670 176.600 -0.082 0.000 1.048 329 K CA 1.268 57.511 56.287 -0.073 0.000 0.930 329 K CB -0.315 32.092 32.500 -0.155 0.000 0.716 329 K HN 0.477 nan 8.250 nan 0.000 0.444 330 E N 1.107 121.252 120.200 -0.093 0.000 2.028 330 E HA -0.029 4.321 4.350 -0.000 0.000 0.190 330 E C 2.210 178.813 176.600 0.005 0.000 0.984 330 E CA 0.618 56.984 56.400 -0.056 0.000 0.800 330 E CB -0.359 29.327 29.700 -0.023 0.000 0.758 330 E HN 0.265 nan 8.360 nan 0.000 0.448 331 I N 1.409 122.006 120.570 0.045 0.000 2.236 331 I HA -0.259 3.911 4.170 -0.000 0.000 0.249 331 I C 1.390 177.518 176.117 0.018 0.000 1.102 331 I CA 0.903 62.227 61.300 0.040 0.000 1.365 331 I CB -0.489 37.545 38.000 0.057 0.000 1.051 331 I HN 0.084 nan 8.210 nan 0.000 0.420 335 L N 1.768 123.018 121.223 0.045 0.000 2.012 335 L HA -0.181 4.159 4.340 -0.000 0.000 0.210 335 L C 2.584 179.521 176.870 0.112 0.000 1.073 335 L CA 1.638 56.528 54.840 0.083 0.000 0.748 335 L CB -0.608 41.471 42.059 0.033 0.000 0.891 335 L HN 0.319 nan 8.230 nan 0.000 0.431 336 K N 0.127 120.560 120.400 0.055 0.000 2.009 336 K HA -0.249 4.071 4.320 -0.000 0.000 0.210 336 K C 1.998 178.623 176.600 0.041 0.000 1.049 336 K CA 1.639 57.946 56.287 0.033 0.000 0.929 336 K CB -0.341 32.166 32.500 0.012 0.000 0.714 336 K HN 0.352 nan 8.250 nan 0.000 0.440 337 E N -0.369 119.861 120.200 0.050 0.000 2.130 337 E HA -0.250 4.100 4.350 -0.000 0.000 0.196 337 E C 1.991 178.646 176.600 0.092 0.000 0.998 337 E CA 1.180 57.611 56.400 0.051 0.000 0.806 337 E CB -0.210 29.518 29.700 0.046 0.000 0.738 337 E HN 0.276 nan 8.360 nan 0.000 0.459 338 Y N 1.461 121.757 120.300 -0.007 0.000 2.049 338 Y HA -0.284 4.266 4.550 -0.000 0.000 0.277 338 Y C 2.026 177.927 175.900 0.001 0.000 1.143 338 Y CA 1.939 60.038 58.100 -0.002 0.000 1.115 338 Y CB -0.802 37.656 38.460 -0.003 0.000 0.975 338 Y HN 0.023 nan 8.280 nan 0.000 0.487 339 L N -0.271 120.803 121.223 -0.248 0.000 2.113 339 L HA -0.357 3.983 4.340 -0.000 0.000 0.221 339 L C 2.568 179.314 176.870 -0.208 0.000 1.084 339 L CA 2.151 56.812 54.840 -0.298 0.000 0.787 339 L CB -1.031 40.959 42.059 -0.115 0.000 0.893 339 L HN 0.396 nan 8.230 nan 0.000 0.440 340 L N -0.898 120.262 121.223 -0.105 0.000 2.044 340 L HA -0.146 4.194 4.340 -0.000 0.000 0.205 340 L C 2.856 179.685 176.870 -0.069 0.000 1.075 340 L CA 1.475 56.274 54.840 -0.068 0.000 0.747 340 L CB -0.674 41.368 42.059 -0.029 0.000 0.903 340 L HN 0.387 nan 8.230 nan 0.000 0.435 341 S N -0.359 115.310 115.700 -0.050 0.000 2.329 341 S HA 0.024 4.494 4.470 -0.000 0.000 0.215 341 S C 1.738 176.307 174.600 -0.052 0.000 1.031 341 S CA 0.923 59.113 58.200 -0.017 0.000 0.985 341 S CB -0.433 62.797 63.200 0.050 0.000 0.917 341 S HN 0.520 nan 8.310 nan 0.000 0.441 342 G N 1.072 109.797 108.800 -0.126 0.000 2.213 342 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.226 342 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.226 342 G C -0.176 174.804 174.900 0.132 0.000 0.992 342 G CA 0.145 45.167 45.100 -0.129 0.000 0.632 342 G HN 0.633 nan 8.290 nan 0.000 0.511 343 D N 1.322 121.846 120.400 0.206 0.000 2.402 343 D HA 0.355 4.995 4.640 -0.000 0.000 0.235 343 D C 1.968 178.427 176.300 0.265 0.000 1.226 343 D CA -0.374 53.750 54.000 0.206 0.000 0.918 343 D CB -0.107 40.768 40.800 0.126 0.000 1.043 343 D HN 0.372 nan 8.370 nan 0.000 0.506 344 I N 2.075 122.782 120.570 0.227 0.000 2.454 344 I HA -0.264 3.906 4.170 -0.000 0.000 0.254 344 I C 2.370 178.476 176.117 -0.018 0.000 1.156 344 I CA 0.617 61.933 61.300 0.027 0.000 1.433 344 I CB -0.212 37.811 38.000 0.038 0.000 1.082 344 I HN 0.291 nan 8.210 nan 0.000 0.432 345 S N 0.706 116.426 115.700 0.033 0.000 2.371 345 S HA -0.171 4.299 4.470 -0.000 0.000 0.221 345 S C 1.953 176.587 174.600 0.057 0.000 1.036 345 S CA 0.875 59.089 58.200 0.023 0.000 0.965 345 S CB -0.247 62.970 63.200 0.028 0.000 0.845 345 S HN 0.401 nan 8.310 nan 0.000 0.475 346 E N 2.611 122.860 120.200 0.082 0.000 2.086 346 E HA -0.145 4.205 4.350 -0.000 0.000 0.200 346 E C 1.991 178.633 176.600 0.069 0.000 1.012 346 E CA 1.906 58.365 56.400 0.099 0.000 0.812 346 E CB -0.998 28.748 29.700 0.078 0.000 0.743 346 E HN 0.634 nan 8.360 nan 0.000 0.453 347 A N 0.595 123.427 122.820 0.020 0.000 1.902 347 A HA -0.198 4.122 4.320 -0.000 0.000 0.217 347 A C 2.152 179.705 177.584 -0.052 0.000 1.181 347 A CA 1.656 53.665 52.037 -0.047 0.000 0.623 347 A CB -0.651 18.232 19.000 -0.195 0.000 0.818 347 A HN 0.400 nan 8.150 nan 0.000 0.443 348 E N -1.530 118.639 120.200 -0.052 0.000 2.209 348 E HA -0.248 4.102 4.350 -0.000 0.000 0.196 348 E C 1.790 178.412 176.600 0.037 0.000 0.993 348 E CA 1.295 57.670 56.400 -0.042 0.000 0.819 348 E CB -0.226 29.442 29.700 -0.053 0.000 0.745 348 E HN 0.918 nan 8.360 nan 0.000 0.477 349 H N -0.887 118.160 119.070 -0.039 0.000 2.294 349 H HA -0.077 4.479 4.556 -0.000 0.000 0.306 349 H C 2.319 177.642 175.328 -0.008 0.000 1.065 349 H CA 1.137 57.174 56.048 -0.019 0.000 1.343 349 H CB 0.113 29.871 29.762 -0.007 0.000 1.396 349 H HN 0.168 nan 8.280 nan 0.000 0.506 350 C N 0.860 120.199 119.300 0.065 0.000 2.385 350 C HA -0.205 4.255 4.460 -0.000 0.000 0.275 350 C C 2.813 177.830 174.990 0.044 0.000 1.207 350 C CA 1.184 60.202 59.018 -0.001 0.000 1.760 350 C CB -1.190 26.544 27.740 -0.011 0.000 2.051 350 C HN 0.616 nan 8.230 nan 0.000 0.467 351 L N 1.169 122.414 121.223 0.037 0.000 2.042 351 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 351 L C 2.378 179.292 176.870 0.073 0.000 1.076 351 L CA 1.940 56.800 54.840 0.033 0.000 0.749 351 L CB -0.642 41.388 42.059 -0.048 0.000 0.893 351 L HN 0.260 nan 8.230 nan 0.000 0.432 352 K N -0.313 120.133 120.400 0.076 0.000 2.026 352 K HA -0.194 4.126 4.320 -0.000 0.000 0.208 352 K C 2.058 178.722 176.600 0.107 0.000 1.048 352 K CA 1.872 58.215 56.287 0.092 0.000 0.929 352 K CB -0.170 32.381 32.500 0.085 0.000 0.713 352 K HN 0.353 nan 8.250 nan 0.000 0.439 353 E N 0.572 120.847 120.200 0.125 0.000 2.333 353 E HA -0.125 4.225 4.350 -0.000 0.000 0.198 353 E C 1.458 178.095 176.600 0.062 0.000 1.007 353 E CA 0.516 56.967 56.400 0.084 0.000 0.845 353 E CB 0.010 29.739 29.700 0.049 0.000 0.766 353 E HN 0.232 nan 8.360 nan 0.000 0.507 354 L N 0.814 122.082 121.223 0.076 0.000 2.353 354 L HA -0.136 4.204 4.340 -0.000 0.000 0.220 354 L C 0.234 177.137 176.870 0.055 0.000 1.133 354 L CA 0.662 55.550 54.840 0.080 0.000 0.798 354 L CB -0.671 41.460 42.059 0.121 0.000 0.922 354 L HN 0.194 nan 8.230 nan 0.000 0.445 355 E N -0.407 119.825 120.200 0.053 0.000 2.165 355 E HA -0.234 4.116 4.350 -0.000 0.000 0.203 355 E C -0.097 176.505 176.600 0.003 0.000 1.335 355 E CA 0.213 56.624 56.400 0.018 0.000 0.708 355 E CB -1.324 28.354 29.700 -0.037 0.000 1.105 355 E HN 0.202 nan 8.360 nan 0.000 0.346 356 V N 0.277 120.205 119.914 0.024 0.000 2.850 356 V HA 0.093 4.213 4.120 -0.000 0.000 0.284 356 V C -1.582 174.350 176.094 -0.271 0.000 0.940 356 V CA -1.121 61.149 62.300 -0.049 0.000 1.131 356 V CB 1.289 33.102 31.823 -0.016 0.000 1.024 356 V HN 0.063 nan 8.190 nan 0.000 0.513 357 P HA -0.208 nan 4.420 nan 0.000 0.215 357 P C 0.777 177.612 177.300 -0.776 0.000 1.163 357 P CA 1.592 64.244 63.100 -0.748 0.000 0.894 357 P CB 0.023 31.509 31.700 -0.356 0.000 0.791 358 H N -2.633 116.303 119.070 -0.224 0.000 2.832 358 H HA 0.132 4.688 4.556 -0.000 0.000 0.297 358 H C 0.349 175.681 175.328 0.006 0.000 1.103 358 H CA 0.042 56.053 56.048 -0.063 0.000 1.201 358 H CB -1.181 28.593 29.762 0.020 0.000 1.291 358 H HN 0.115 nan 8.280 nan 0.000 0.614 359 F N -1.315 118.412 119.950 -0.373 0.000 2.802 359 F HA 0.188 4.715 4.527 -0.000 0.000 0.346 359 F C 0.534 176.033 175.800 -0.501 0.000 1.229 359 F CA -0.397 57.298 58.000 -0.509 0.000 1.142 359 F CB -0.012 38.825 39.000 -0.272 0.000 1.146 359 F HN 0.220 nan 8.300 nan 0.000 0.510 360 H N -1.843 117.025 119.070 -0.336 0.000 2.436 360 H HA -0.086 4.470 4.556 -0.000 0.000 0.294 360 H C 1.988 177.116 175.328 -0.332 0.000 1.048 360 H CA 1.515 57.403 56.048 -0.267 0.000 1.353 360 H CB 0.080 29.775 29.762 -0.112 0.000 1.414 360 H HN 0.510 nan 8.280 nan 0.000 0.536 361 H N 0.311 119.342 119.070 -0.065 0.000 2.357 361 H HA -0.187 4.369 4.556 -0.000 0.000 0.296 361 H C 2.013 177.214 175.328 -0.211 0.000 1.108 361 H CA 1.573 57.554 56.048 -0.112 0.000 1.273 361 H CB -0.330 29.375 29.762 -0.095 0.000 1.367 361 H HN 0.290 nan 8.280 nan 0.000 0.498 362 E N 1.025 120.804 120.200 -0.702 0.000 2.048 362 E HA -0.183 4.167 4.350 -0.000 0.000 0.202 362 E C 2.306 178.771 176.600 -0.225 0.000 1.021 362 E CA 1.414 57.454 56.400 -0.600 0.000 0.825 362 E CB -0.562 28.220 29.700 -1.529 0.000 0.756 362 E HN 0.433 nan 8.360 nan 0.000 0.454 363 L N 0.381 121.457 121.223 -0.245 0.000 1.990 363 L HA -0.170 4.170 4.340 -0.000 0.000 0.213 363 L C 2.333 179.151 176.870 -0.088 0.000 1.072 363 L CA 1.852 56.623 54.840 -0.114 0.000 0.755 363 L CB -1.265 40.739 42.059 -0.090 0.000 0.889 363 L HN 0.224 nan 8.230 nan 0.000 0.432 364 V N -0.041 119.821 119.914 -0.086 0.000 2.220 364 V HA -0.399 3.721 4.120 -0.000 0.000 0.250 364 V C 2.415 178.424 176.094 -0.142 0.000 1.056 364 V CA 2.440 64.665 62.300 -0.126 0.000 1.016 364 V CB -1.194 30.549 31.823 -0.133 0.000 0.639 364 V HN 0.652 nan 8.190 nan 0.000 0.446 365 Y N 1.222 121.404 120.300 -0.198 0.000 2.053 365 Y HA -0.310 4.240 4.550 -0.000 0.000 0.277 365 Y C 2.614 178.426 175.900 -0.147 0.000 1.159 365 Y CA 2.415 60.413 58.100 -0.169 0.000 1.125 365 Y CB -0.413 37.981 38.460 -0.109 0.000 0.969 365 Y HN 0.340 nan 8.280 nan 0.000 0.492 366 E N 0.042 120.216 120.200 -0.043 0.000 2.267 366 E HA -0.217 4.133 4.350 -0.000 0.000 0.197 366 E C 2.185 178.658 176.600 -0.211 0.000 0.998 366 E CA 0.701 57.009 56.400 -0.155 0.000 0.830 366 E CB -0.249 29.450 29.700 -0.002 0.000 0.751 366 E HN 0.660 nan 8.360 nan 0.000 0.491 367 A N 0.859 123.563 122.820 -0.194 0.000 1.903 367 A HA -0.062 4.258 4.320 -0.000 0.000 0.213 367 A C 2.095 179.510 177.584 -0.283 0.000 1.185 367 A CA 0.520 52.449 52.037 -0.181 0.000 0.628 367 A CB -0.284 18.639 19.000 -0.128 0.000 0.830 367 A HN 0.084 nan 8.150 nan 0.000 0.446 368 I N 0.311 120.671 120.570 -0.350 0.000 2.226 368 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 368 I C 1.141 177.021 176.117 -0.395 0.000 1.100 368 I CA 0.551 61.589 61.300 -0.437 0.000 1.374 368 I CB -0.330 37.454 38.000 -0.360 0.000 1.057 368 I HN 0.267 nan 8.210 nan 0.000 0.413 372 L N 2.306 123.437 121.223 -0.154 0.000 2.051 372 L HA -0.203 4.137 4.340 -0.000 0.000 0.214 372 L C 2.454 179.308 176.870 -0.027 0.000 1.076 372 L CA 2.728 57.530 54.840 -0.063 0.000 0.758 372 L CB -0.837 41.174 42.059 -0.080 0.000 0.890 372 L HN 0.804 nan 8.230 nan 0.000 0.433 373 E N 0.928 121.096 120.200 -0.053 0.000 2.358 373 E HA -0.048 4.302 4.350 -0.000 0.000 0.195 373 E C 0.964 177.558 176.600 -0.011 0.000 1.010 373 E CA 0.542 56.925 56.400 -0.028 0.000 0.856 373 E CB -0.074 29.600 29.700 -0.043 0.000 0.795 373 E HN 0.550 nan 8.360 nan 0.000 0.504 374 S N 0.662 116.354 115.700 -0.014 0.000 2.617 374 S HA 0.261 4.731 4.470 -0.000 0.000 0.269 374 S C 0.055 174.664 174.600 0.015 0.000 1.292 374 S CA -0.709 57.490 58.200 -0.002 0.000 1.010 374 S CB 1.425 64.623 63.200 -0.004 0.000 0.944 374 S HN 0.102 nan 8.310 nan 0.000 0.536 375 T N 1.635 116.195 114.554 0.011 0.000 2.829 375 T HA 0.733 5.083 4.350 -0.000 0.000 0.282 375 T C 0.788 175.491 174.700 0.006 0.000 0.990 375 T CA 0.178 62.284 62.100 0.010 0.000 1.028 375 T CB 0.644 69.516 68.868 0.007 0.000 0.951 375 T HN 1.571 nan 8.240 nan 0.000 0.460 376 G N 2.479 111.277 108.800 -0.004 0.000 2.451 376 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.208 376 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.208 376 G C -0.067 174.829 174.900 -0.006 0.000 1.248 376 G CA -0.241 44.853 45.100 -0.011 0.000 0.989 376 G HN 0.550 nan 8.290 nan 0.000 0.559 377 E N -0.636 119.567 120.200 0.006 0.000 2.508 377 E HA 0.131 4.481 4.350 -0.000 0.000 0.217 377 E C 2.361 179.028 176.600 0.113 0.000 0.896 377 E CA 0.866 57.279 56.400 0.021 0.000 1.118 377 E CB 0.610 30.289 29.700 -0.035 0.000 1.133 377 E HN 0.487 nan 8.360 nan 0.000 0.526 378 S N 1.121 116.863 115.700 0.069 0.000 2.348 378 S HA -0.151 4.319 4.470 -0.000 0.000 0.221 378 S C 2.012 176.661 174.600 0.080 0.000 1.033 378 S CA 2.154 60.391 58.200 0.061 0.000 1.010 378 S CB -0.300 62.909 63.200 0.016 0.000 0.891 378 S HN 0.151 nan 8.310 nan 0.000 0.442 379 T N 1.306 115.901 114.554 0.068 0.000 2.720 379 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 379 T C 1.336 176.107 174.700 0.117 0.000 1.037 379 T CA 1.569 63.703 62.100 0.056 0.000 1.144 379 T CB -0.666 68.211 68.868 0.016 0.000 0.864 379 T HN 0.491 nan 8.240 nan 0.000 0.444 380 F N 2.437 122.399 119.950 0.020 0.000 2.120 380 F HA -0.036 4.491 4.527 -0.000 0.000 0.300 380 F C 1.323 177.251 175.800 0.213 0.000 1.095 380 F CA 1.106 59.167 58.000 0.102 0.000 1.249 380 F CB -0.090 38.979 39.000 0.116 0.000 0.995 380 F HN -0.003 nan 8.300 nan 0.000 0.480 384 L N 1.874 123.259 121.223 0.269 0.000 2.131 384 L HA 0.083 4.423 4.340 -0.000 0.000 0.206 384 L C 1.919 178.851 176.870 0.103 0.000 1.087 384 L CA 2.076 57.021 54.840 0.176 0.000 0.767 384 L CB -0.397 41.714 42.059 0.086 0.000 0.917 384 L HN 0.070 nan 8.230 nan 0.000 0.441 385 D N -0.158 120.328 120.400 0.145 0.000 2.104 385 D HA -0.224 4.416 4.640 -0.000 0.000 0.194 385 D C 2.156 178.523 176.300 0.111 0.000 0.994 385 D CA 1.675 55.756 54.000 0.134 0.000 0.830 385 D CB -0.285 40.620 40.800 0.174 0.000 0.959 385 D HN 0.305 nan 8.370 nan 0.000 0.452 386 L N 0.791 122.082 121.223 0.114 0.000 2.017 386 L HA -0.122 4.218 4.340 -0.000 0.000 0.208 386 L C 2.092 178.953 176.870 -0.016 0.000 1.073 386 L CA 1.531 56.344 54.840 -0.046 0.000 0.745 386 L CB -0.572 41.336 42.059 -0.251 0.000 0.894 386 L HN 0.022 nan 8.230 nan 0.000 0.432 387 L N -1.118 120.131 121.223 0.044 0.000 2.492 387 L HA -0.047 4.293 4.340 -0.000 0.000 0.223 387 L C 2.428 179.377 176.870 0.132 0.000 1.132 387 L CA 0.480 55.362 54.840 0.071 0.000 0.850 387 L CB -0.706 41.411 42.059 0.097 0.000 0.966 387 L HN 0.283 nan 8.230 nan 0.000 0.454 388 K N 0.415 120.883 120.400 0.114 0.000 2.021 388 K HA -0.143 4.177 4.320 -0.000 0.000 0.205 388 K C 2.435 179.179 176.600 0.239 0.000 1.047 388 K CA 1.400 57.797 56.287 0.184 0.000 0.943 388 K CB 0.005 32.567 32.500 0.105 0.000 0.725 388 K HN 0.130 nan 8.250 nan 0.000 0.439 389 S N 1.269 117.041 115.700 0.120 0.000 2.359 389 S HA -0.159 4.311 4.470 -0.000 0.000 0.222 389 S C 2.086 176.699 174.600 0.022 0.000 1.038 389 S CA 1.515 59.751 58.200 0.059 0.000 1.051 389 S CB -0.492 62.718 63.200 0.016 0.000 0.944 389 S HN 0.361 nan 8.310 nan 0.000 0.433 390 L N -0.320 120.907 121.223 0.007 0.000 2.137 390 L HA -0.165 4.175 4.340 -0.000 0.000 0.213 390 L C 2.381 179.269 176.870 0.029 0.000 1.085 390 L CA 1.952 56.782 54.840 -0.017 0.000 0.760 390 L CB -0.625 41.408 42.059 -0.043 0.000 0.893 390 L HN 0.626 nan 8.230 nan 0.000 0.434 391 W N 1.242 122.513 121.300 -0.049 0.000 2.409 391 W HA -0.165 4.495 4.660 -0.000 0.000 0.299 391 W C 2.595 179.089 176.519 -0.043 0.000 1.203 391 W CA 1.324 58.646 57.345 -0.039 0.000 1.298 391 W CB -0.047 29.392 29.460 -0.036 0.000 1.127 391 W HN -0.112 nan 8.180 nan 0.000 0.528 392 K N 0.280 120.496 120.400 -0.308 0.000 2.103 392 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 392 K C 2.369 178.722 176.600 -0.413 0.000 1.052 392 K CA 1.875 57.813 56.287 -0.581 0.000 0.945 392 K CB -0.317 32.075 32.500 -0.180 0.000 0.722 392 K HN 0.207 nan 8.250 nan 0.000 0.443 393 S N -0.801 114.756 115.700 -0.238 0.000 2.436 393 S HA 0.005 4.475 4.470 -0.000 0.000 0.228 393 S C 0.934 175.419 174.600 -0.191 0.000 1.014 393 S CA 0.713 58.803 58.200 -0.182 0.000 0.950 393 S CB 0.109 63.235 63.200 -0.123 0.000 0.784 393 S HN 0.247 nan 8.310 nan 0.000 0.504 394 S N -0.031 115.539 115.700 -0.216 0.000 3.361 394 S HA -0.172 4.298 4.470 -0.000 0.000 0.288 394 S C 0.998 175.527 174.600 -0.119 0.000 1.269 394 S CA 0.895 58.993 58.200 -0.170 0.000 0.976 394 S CB -2.503 60.597 63.200 -0.166 0.000 1.162 394 S HN 0.737 nan 8.310 nan 0.000 0.643 395 T N 1.231 115.708 114.554 -0.127 0.000 2.624 395 T HA -0.096 4.254 4.350 -0.000 0.000 0.268 395 T C 0.916 175.500 174.700 -0.194 0.000 1.041 395 T CA 1.592 63.603 62.100 -0.149 0.000 1.159 395 T CB -0.141 68.630 68.868 -0.162 0.000 0.863 395 T HN 0.559 nan 8.240 nan 0.000 0.434 396 I N 2.136 122.611 120.570 -0.159 0.000 2.365 396 I HA 0.188 4.358 4.170 -0.000 0.000 0.291 396 I C 0.877 176.994 176.117 -0.000 0.000 1.004 396 I CA -0.729 60.511 61.300 -0.100 0.000 1.311 396 I CB 1.427 39.384 38.000 -0.071 0.000 1.401 396 I HN 0.203 nan 8.210 nan 0.000 0.491 397 T N 2.446 117.029 114.554 0.048 0.000 2.813 397 T HA 0.146 4.496 4.350 -0.000 0.000 0.297 397 T C 1.342 176.093 174.700 0.084 0.000 1.036 397 T CA -0.849 61.279 62.100 0.047 0.000 1.044 397 T CB 1.315 70.210 68.868 0.045 0.000 0.993 397 T HN 0.284 nan 8.240 nan 0.000 0.535 398 V N 0.993 120.956 119.914 0.081 0.000 2.287 398 V HA -0.182 3.938 4.120 -0.000 0.000 0.248 398 V C 2.669 178.824 176.094 0.102 0.000 1.053 398 V CA 2.389 64.754 62.300 0.109 0.000 1.027 398 V CB -0.935 30.943 31.823 0.092 0.000 0.646 398 V HN 1.043 nan 8.190 nan 0.000 0.447 399 D N -0.856 119.595 120.400 0.086 0.000 2.106 399 D HA -0.129 4.511 4.640 -0.000 0.000 0.191 399 D C 1.586 177.952 176.300 0.109 0.000 0.997 399 D CA 1.105 55.157 54.000 0.087 0.000 0.834 399 D CB -0.095 40.754 40.800 0.083 0.000 0.956 399 D HN 0.376 nan 8.370 nan 0.000 0.448 403 R N 0.707 121.249 120.500 0.070 0.000 2.127 403 R HA -0.043 4.297 4.340 -0.000 0.000 0.238 403 R C 1.922 178.221 176.300 -0.002 0.000 1.134 403 R CA 2.179 58.285 56.100 0.010 0.000 0.975 403 R CB -0.448 29.844 30.300 -0.013 0.000 0.865 403 R HN 0.461 nan 8.270 nan 0.000 0.447 404 G N -0.925 107.916 108.800 0.069 0.000 2.402 404 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.216 404 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.216 404 G C 1.015 175.887 174.900 -0.047 0.000 1.162 404 G CA 0.555 45.678 45.100 0.038 0.000 0.777 404 G HN 0.323 nan 8.290 nan 0.000 0.539 405 Y N 0.880 121.124 120.300 -0.092 0.000 2.133 405 Y HA -0.022 4.528 4.550 -0.000 0.000 0.287 405 Y C 2.963 178.603 175.900 -0.434 0.000 1.134 405 Y CA 1.690 59.632 58.100 -0.262 0.000 1.133 405 Y CB -0.040 38.207 38.460 -0.354 0.000 0.987 405 Y HN 0.246 nan 8.280 nan 0.000 0.502 406 E N -0.262 119.821 120.200 -0.194 0.000 2.160 406 E HA -0.226 4.124 4.350 -0.000 0.000 0.195 406 E C 2.172 178.775 176.600 0.006 0.000 0.991 406 E CA 0.825 57.142 56.400 -0.138 0.000 0.810 406 E CB -0.160 29.525 29.700 -0.025 0.000 0.742 406 E HN 0.385 nan 8.360 nan 0.000 0.466 407 R N 0.286 120.785 120.500 -0.002 0.000 2.127 407 R HA -0.138 4.202 4.340 -0.000 0.000 0.238 407 R C 2.155 178.547 176.300 0.153 0.000 1.134 407 R CA 0.930 57.048 56.100 0.030 0.000 0.975 407 R CB -0.069 30.197 30.300 -0.056 0.000 0.865 407 R HN 0.199 nan 8.270 nan 0.000 0.447 408 I N -0.480 120.188 120.570 0.163 0.000 2.333 408 I HA -0.232 3.938 4.170 -0.000 0.000 0.246 408 I C 1.891 178.155 176.117 0.245 0.000 1.106 408 I CA 1.295 62.702 61.300 0.178 0.000 1.411 408 I CB -0.957 37.089 38.000 0.076 0.000 1.082 408 I HN 0.260 nan 8.210 nan 0.000 0.420 409 Y N 0.879 121.229 120.300 0.083 0.000 2.256 409 Y HA -0.296 4.254 4.550 -0.000 0.000 0.288 409 Y C 2.350 178.277 175.900 0.044 0.000 1.155 409 Y CA 0.876 59.011 58.100 0.059 0.000 1.203 409 Y CB -0.276 38.234 38.460 0.083 0.000 0.980 409 Y HN 0.291 nan 8.280 nan 0.000 0.530 410 N N -0.034 118.795 118.700 0.214 0.000 2.376 410 N HA -0.113 4.627 4.740 -0.000 0.000 0.177 410 N C 1.225 176.796 175.510 0.102 0.000 1.024 410 N CA 0.859 53.988 53.050 0.133 0.000 0.893 410 N CB 0.133 38.676 38.487 0.094 0.000 0.980 410 N HN 0.354 nan 8.380 nan 0.000 0.439 411 E N -0.543 119.722 120.200 0.109 0.000 2.603 411 E HA 0.094 4.444 4.350 -0.000 0.000 0.211 411 E C 1.078 177.712 176.600 0.056 0.000 0.995 411 E CA -0.116 56.340 56.400 0.094 0.000 0.990 411 E CB 0.142 29.927 29.700 0.141 0.000 1.036 411 E HN 0.158 nan 8.360 nan 0.000 0.475 412 I N 1.491 122.068 120.570 0.012 0.000 2.315 412 I HA -0.040 4.130 4.170 -0.000 0.000 0.248 412 I C -1.366 174.708 176.117 -0.072 0.000 1.117 412 I CA 0.858 62.087 61.300 -0.118 0.000 1.404 412 I CB -0.362 37.441 38.000 -0.328 0.000 1.071 412 I HN 0.101 nan 8.210 nan 0.000 0.419 413 P HA -0.217 nan 4.420 nan 0.000 0.214 413 P C 1.499 178.839 177.300 0.066 0.000 1.169 413 P CA 1.916 65.082 63.100 0.110 0.000 0.908 413 P CB -0.169 31.596 31.700 0.108 0.000 0.791 414 D N -0.801 119.631 120.400 0.053 0.000 2.149 414 D HA -0.134 4.506 4.640 -0.000 0.000 0.198 414 D C 1.844 178.164 176.300 0.033 0.000 0.990 414 D CA 1.046 55.074 54.000 0.047 0.000 0.839 414 D CB -0.266 40.567 40.800 0.055 0.000 0.948 414 D HN 0.129 nan 8.370 nan 0.000 0.460 415 I N 0.648 121.228 120.570 0.017 0.000 2.233 415 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 415 I C 2.452 178.567 176.117 -0.005 0.000 1.093 415 I CA 0.536 61.830 61.300 -0.010 0.000 1.380 415 I CB -0.541 37.430 38.000 -0.048 0.000 1.067 415 I HN 0.013 nan 8.210 nan 0.000 0.413 416 N N 1.356 120.060 118.700 0.007 0.000 2.069 416 N HA -0.244 4.496 4.740 -0.000 0.000 0.196 416 N C 1.954 177.489 175.510 0.040 0.000 1.024 416 N CA 1.657 54.740 53.050 0.054 0.000 0.869 416 N CB -0.011 38.564 38.487 0.147 0.000 1.035 416 N HN 0.127 nan 8.380 nan 0.000 0.434 417 L N 1.606 122.850 121.223 0.036 0.000 2.043 417 L HA -0.186 4.154 4.340 -0.000 0.000 0.212 417 L C 1.914 178.788 176.870 0.007 0.000 1.075 417 L CA 1.636 56.489 54.840 0.022 0.000 0.752 417 L CB -0.647 41.427 42.059 0.025 0.000 0.891 417 L HN 0.235 nan 8.230 nan 0.000 0.432 418 D N -1.394 119.009 120.400 0.004 0.000 2.271 418 D HA 0.061 4.701 4.640 -0.000 0.000 0.206 418 D C 0.200 176.493 176.300 -0.012 0.000 0.967 418 D CA 0.633 54.631 54.000 -0.004 0.000 0.867 418 D CB 0.843 41.641 40.800 -0.003 0.000 0.960 418 D HN 0.154 nan 8.370 nan 0.000 0.509 419 V N 2.034 121.941 119.914 -0.011 0.000 2.447 419 V HA 0.132 4.252 4.120 -0.000 0.000 0.292 419 V C -1.861 174.225 176.094 -0.014 0.000 1.021 419 V CA -1.346 60.946 62.300 -0.014 0.000 0.850 419 V CB 2.345 34.173 31.823 0.008 0.000 1.005 419 V HN -0.210 nan 8.190 nan 0.000 0.426 420 P HA -0.104 nan 4.420 nan 0.000 0.214 420 P C 1.205 178.499 177.300 -0.009 0.000 1.162 420 P CA 1.471 64.518 63.100 -0.089 0.000 0.879 420 P CB 0.052 31.606 31.700 -0.243 0.000 0.786 421 H N -0.645 118.460 119.070 0.059 0.000 2.566 421 H HA -0.060 4.496 4.556 -0.000 0.000 0.285 421 H C 2.009 177.387 175.328 0.084 0.000 1.041 421 H CA 0.746 56.833 56.048 0.065 0.000 1.207 421 H CB -0.413 29.374 29.762 0.041 0.000 1.353 421 H HN 0.219 nan 8.280 nan 0.000 0.604 422 S N -0.137 115.663 115.700 0.166 0.000 2.419 422 S HA -0.237 4.233 4.470 -0.000 0.000 0.233 422 S C 1.736 176.384 174.600 0.080 0.000 1.016 422 S CA 0.866 59.120 58.200 0.090 0.000 0.974 422 S CB -0.349 62.858 63.200 0.012 0.000 0.786 422 S HN 0.502 nan 8.310 nan 0.000 0.492 423 Y N 1.572 121.915 120.300 0.072 0.000 2.509 423 Y HA 0.062 4.612 4.550 -0.000 0.000 0.293 423 Y C 3.008 178.952 175.900 0.073 0.000 1.133 423 Y CA 0.958 59.095 58.100 0.063 0.000 1.283 423 Y CB -0.198 38.287 38.460 0.042 0.000 1.001 423 Y HN 0.478 nan 8.280 nan 0.000 0.555 424 S N -0.891 114.947 115.700 0.230 0.000 2.317 424 S HA -0.143 4.327 4.470 -0.000 0.000 0.212 424 S C 2.177 176.870 174.600 0.156 0.000 1.030 424 S CA 1.338 59.636 58.200 0.163 0.000 0.970 424 S CB -0.870 62.406 63.200 0.126 0.000 0.928 424 S HN 0.117 nan 8.310 nan 0.000 0.451 425 V N 2.728 122.733 119.914 0.153 0.000 2.250 425 V HA -0.238 3.882 4.120 -0.000 0.000 0.253 425 V C 2.552 178.802 176.094 0.260 0.000 1.065 425 V CA 2.305 64.727 62.300 0.205 0.000 1.039 425 V CB -1.009 30.916 31.823 0.169 0.000 0.647 425 V HN 0.606 nan 8.190 nan 0.000 0.446 426 L N 0.005 121.332 121.223 0.173 0.000 1.991 426 L HA -0.315 4.025 4.340 -0.000 0.000 0.221 426 L C 2.470 179.491 176.870 0.252 0.000 1.079 426 L CA 2.778 57.727 54.840 0.181 0.000 0.778 426 L CB -0.631 41.475 42.059 0.078 0.000 0.893 426 L HN 0.421 nan 8.230 nan 0.000 0.437 427 E N -1.097 119.221 120.200 0.198 0.000 2.077 427 E HA -0.270 4.080 4.350 -0.000 0.000 0.193 427 E C 2.341 179.062 176.600 0.202 0.000 0.989 427 E CA 1.241 57.741 56.400 0.167 0.000 0.800 427 E CB -0.083 29.691 29.700 0.123 0.000 0.746 427 E HN 0.394 nan 8.360 nan 0.000 0.452 428 R N -0.413 120.242 120.500 0.258 0.000 2.088 428 R HA -0.187 4.153 4.340 -0.000 0.000 0.232 428 R C 2.203 178.782 176.300 0.465 0.000 1.136 428 R CA 1.938 58.228 56.100 0.317 0.000 0.926 428 R CB -0.547 29.937 30.300 0.308 0.000 0.837 428 R HN 0.202 nan 8.270 nan 0.000 0.429 429 F N 0.489 120.704 119.950 0.441 0.000 2.063 429 F HA -0.319 4.208 4.527 -0.000 0.000 0.298 429 F C 2.190 178.041 175.800 0.085 0.000 1.109 429 F CA 1.789 59.829 58.000 0.067 0.000 1.212 429 F CB -0.398 38.472 39.000 -0.218 0.000 0.973 429 F HN -0.127 nan 8.300 nan 0.000 0.480 430 V N 0.016 120.089 119.914 0.266 0.000 2.380 430 V HA -0.340 3.780 4.120 -0.000 0.000 0.251 430 V C 2.229 178.358 176.094 0.058 0.000 1.063 430 V CA 2.333 64.736 62.300 0.171 0.000 1.055 430 V CB -0.572 31.404 31.823 0.255 0.000 0.657 430 V HN 0.395 nan 8.190 nan 0.000 0.455 431 E N 0.085 120.331 120.200 0.077 0.000 2.051 431 E HA -0.159 4.190 4.350 -0.000 0.000 0.189 431 E C 2.190 178.816 176.600 0.043 0.000 0.979 431 E CA 1.037 57.469 56.400 0.052 0.000 0.803 431 E CB -0.320 29.409 29.700 0.049 0.000 0.761 431 E HN 0.486 nan 8.360 nan 0.000 0.451 432 E N -0.605 119.612 120.200 0.027 0.000 2.393 432 E HA -0.183 4.167 4.350 -0.000 0.000 0.201 432 E C 1.488 177.969 176.600 -0.198 0.000 1.025 432 E CA 0.829 57.208 56.400 -0.034 0.000 0.856 432 E CB -0.115 29.617 29.700 0.054 0.000 0.771 432 E HN 0.360 nan 8.360 nan 0.000 0.526 433 C N -1.194 117.961 119.300 -0.242 0.000 2.563 433 C HA 0.097 4.557 4.460 -0.000 0.000 0.346 433 C C 2.175 177.018 174.990 -0.244 0.000 1.334 433 C CA -0.624 58.202 59.018 -0.320 0.000 1.938 433 C CB -0.935 26.589 27.740 -0.360 0.000 2.445 433 C HN 0.412 nan 8.230 nan 0.000 0.541 434 F N 1.782 121.582 119.950 -0.251 0.000 2.216 434 F HA -0.199 4.328 4.527 -0.000 0.000 0.300 434 F C 2.499 178.178 175.800 -0.201 0.000 1.085 434 F CA 1.613 59.486 58.000 -0.212 0.000 1.326 434 F CB -0.101 38.815 39.000 -0.140 0.000 1.027 434 F HN 0.172 nan 8.300 nan 0.000 0.497 435 Q N 0.262 120.077 119.800 0.024 0.000 2.084 435 Q HA -0.055 4.285 4.340 -0.000 0.000 0.202 435 Q C 2.055 177.959 176.000 -0.161 0.000 0.978 435 Q CA 1.416 57.204 55.803 -0.025 0.000 0.844 435 Q CB -0.926 27.813 28.738 0.001 0.000 0.898 435 Q HN 0.444 nan 8.270 nan 0.000 0.426 436 A N -0.409 122.261 122.820 -0.251 0.000 2.359 436 A HA 0.398 4.718 4.320 -0.000 0.000 0.240 436 A C 1.310 178.516 177.584 -0.630 0.000 1.306 436 A CA 0.738 52.574 52.037 -0.335 0.000 0.898 436 A CB -0.602 18.226 19.000 -0.287 0.000 0.956 436 A HN 0.402 nan 8.150 nan 0.000 0.497 437 G N 0.226 108.650 108.800 -0.626 0.000 2.175 437 G HA2 -0.368 3.591 3.960 -0.000 0.000 0.265 437 G HA3 -0.368 3.591 3.960 -0.000 0.000 0.265 437 G C 0.916 175.147 174.900 -1.115 0.000 0.979 437 G CA 0.776 45.408 45.100 -0.781 0.000 0.663 437 G HN 1.360 nan 8.290 nan 0.000 0.533 438 I N -1.058 118.843 120.570 -1.114 0.000 3.578 438 I HA 0.507 4.677 4.170 -0.000 0.000 0.295 438 I C 0.757 176.541 176.117 -0.554 0.000 1.280 438 I CA 0.310 60.906 61.300 -1.174 0.000 1.347 438 I CB -0.077 37.416 38.000 -0.846 0.000 1.051 438 I HN 0.375 nan 8.210 nan 0.000 0.460 439 I N -0.990 119.289 120.570 -0.485 0.000 2.827 439 I HA 0.507 4.677 4.170 -0.000 0.000 0.298 439 I C 0.130 176.063 176.117 -0.306 0.000 1.235 439 I CA -0.884 60.216 61.300 -0.333 0.000 1.021 439 I CB 1.942 39.690 38.000 -0.419 0.000 1.259 439 I HN 0.045 nan 8.210 nan 0.000 0.427 440 S N 3.353 118.959 115.700 -0.156 0.000 2.596 440 S HA 0.237 4.707 4.470 -0.000 0.000 0.260 440 S C 0.948 175.658 174.600 0.185 0.000 1.336 440 S CA -0.151 58.000 58.200 -0.082 0.000 0.993 440 S CB 1.277 64.472 63.200 -0.008 0.000 0.923 440 S HN 0.928 nan 8.310 nan 0.000 0.567 441 K N 0.487 121.133 120.400 0.410 0.000 1.987 441 K HA -0.253 4.067 4.320 -0.000 0.000 0.216 441 K C 2.277 179.011 176.600 0.223 0.000 1.051 441 K CA 2.244 58.891 56.287 0.600 0.000 0.942 441 K CB -0.681 32.025 32.500 0.342 0.000 0.722 441 K HN 0.688 nan 8.250 nan 0.000 0.444 442 Q N 0.564 120.447 119.800 0.138 0.000 2.146 442 Q HA -0.252 4.088 4.340 -0.000 0.000 0.217 442 Q C 1.990 178.057 176.000 0.112 0.000 1.023 442 Q CA 2.161 58.020 55.803 0.094 0.000 0.903 442 Q CB -0.465 28.318 28.738 0.075 0.000 0.990 442 Q HN 0.338 nan 8.270 nan 0.000 0.413 443 L N -0.120 121.174 121.223 0.117 0.000 2.093 443 L HA -0.128 4.212 4.340 -0.000 0.000 0.208 443 L C 2.373 179.365 176.870 0.204 0.000 1.085 443 L CA 1.543 56.458 54.840 0.125 0.000 0.755 443 L CB -0.545 41.493 42.059 -0.035 0.000 0.904 443 L HN 0.331 nan 8.230 nan 0.000 0.435 444 R N 0.375 120.969 120.500 0.156 0.000 2.075 444 R HA -0.145 4.195 4.340 -0.000 0.000 0.232 444 R C 0.668 176.966 176.300 -0.004 0.000 1.126 444 R CA 1.285 57.431 56.100 0.077 0.000 0.963 444 R CB -0.195 30.069 30.300 -0.061 0.000 0.858 444 R HN 0.340 nan 8.270 nan 0.000 0.435 445 D N 0.413 120.810 120.400 -0.005 0.000 2.344 445 D HA 0.054 4.694 4.640 -0.000 0.000 0.242 445 D C 0.823 177.116 176.300 -0.013 0.000 1.159 445 D CA 0.252 54.231 54.000 -0.034 0.000 0.859 445 D CB 0.273 41.056 40.800 -0.030 0.000 0.925 445 D HN 0.271 nan 8.370 nan 0.000 0.510 446 L N -0.653 120.569 121.223 -0.001 0.000 3.217 446 L HA 0.175 4.515 4.340 -0.000 0.000 0.288 446 L C 0.561 177.159 176.870 -0.454 0.000 1.202 446 L CA -0.227 54.591 54.840 -0.038 0.000 1.027 446 L CB 0.967 43.136 42.059 0.184 0.000 1.427 446 L HN 0.010 nan 8.230 nan 0.000 0.600 447 C N 3.337 122.260 119.300 -0.628 0.000 2.633 447 C HA 0.224 4.684 4.460 -0.000 0.000 0.415 447 C C -1.631 173.111 174.990 -0.413 0.000 1.393 447 C CA -1.044 57.408 59.018 -0.943 0.000 1.700 447 C CB -0.087 27.419 27.740 -0.389 0.000 2.541 447 C HN 0.074 nan 8.230 nan 0.000 0.603 448 P HA 0.208 nan 4.420 nan 0.000 0.268 448 P C -0.518 176.857 177.300 0.126 0.000 1.205 448 P CA 0.311 63.404 63.100 -0.012 0.000 0.771 448 P CB 0.599 32.385 31.700 0.143 0.000 0.858 449 S N 1.473 117.227 115.700 0.090 0.000 2.690 449 S HA 0.409 4.879 4.470 -0.000 0.000 0.291 449 S C 0.312 174.884 174.600 -0.046 0.000 1.138 449 S CA -0.736 57.505 58.200 0.069 0.000 1.013 449 S CB 0.717 63.918 63.200 0.001 0.000 1.053 449 S HN 0.567 nan 8.310 nan 0.000 0.539 450 R N 0.000 120.437 120.500 -0.106 0.000 2.786 450 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 450 R CA 0.000 55.899 56.100 -0.334 0.000 0.921 450 R CB 0.000 30.195 30.300 -0.175 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535