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_B DATA FIRST_RESID 163 DATA SEQUENCE AFEKTLTPII QEYFEHGDTN EVAEXLRDLN LGEXKSGVPV LAVSLALEGK DATA SEQUENCE ASHREXTSKL LSDLCGTVXS TTDVEKSFDK LLKDLPELAL DTPRAPQLVG DATA SEQUENCE QFIARAVGDG ILCNTYIDSY KGTVDCVQAR AALDKATVLL SXSKXXXXKD 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 0.000 177.651 177.584 0.111 0.000 1.274 163 A CA 0.000 52.078 52.037 0.069 0.000 0.836 163 A CB 0.000 19.030 19.000 0.051 0.000 0.831 164 F N 0.374 120.314 119.950 -0.016 0.000 2.582 164 F HA 0.375 4.902 4.527 0.000 0.000 0.290 164 F C 1.450 177.236 175.800 -0.024 0.000 1.115 164 F CA 1.345 59.333 58.000 -0.020 0.000 1.445 164 F CB 0.265 39.254 39.000 -0.019 0.000 1.126 164 F HN 0.159 nan 8.300 nan 0.000 0.574 165 E N 0.647 120.558 120.200 -0.481 0.000 2.107 165 E HA -0.127 4.223 4.350 0.000 0.000 0.191 165 E C 1.729 178.176 176.600 -0.256 0.000 0.982 165 E CA 0.714 56.819 56.400 -0.492 0.000 0.809 165 E CB 0.079 29.629 29.700 -0.250 0.000 0.756 165 E HN 0.194 nan 8.360 nan 0.000 0.459 166 K N 0.063 120.385 120.400 -0.131 0.000 2.147 166 K HA -0.057 4.263 4.320 0.000 0.000 0.205 166 K C 2.053 178.602 176.600 -0.084 0.000 1.049 166 K CA 1.101 57.339 56.287 -0.081 0.000 0.936 166 K CB -0.862 31.617 32.500 -0.035 0.000 0.722 166 K HN 0.071 nan 8.250 nan 0.000 0.446 167 T N 1.609 116.110 114.554 -0.088 0.000 2.812 167 T HA 0.012 4.362 4.350 0.000 0.000 0.264 167 T C 1.619 176.255 174.700 -0.107 0.000 1.042 167 T CA 0.650 62.710 62.100 -0.067 0.000 1.140 167 T CB 0.033 68.889 68.868 -0.020 0.000 0.870 167 T HN -0.021 nan 8.240 nan 0.000 0.445 168 L N 0.960 122.066 121.223 -0.195 0.000 2.307 168 L HA 0.060 4.400 4.340 0.000 0.000 0.211 168 L C 2.636 179.393 176.870 -0.188 0.000 1.099 168 L CA 1.293 56.005 54.840 -0.212 0.000 0.816 168 L CB -1.568 40.280 42.059 -0.352 0.000 0.952 168 L HN 0.321 nan 8.230 nan 0.000 0.455 169 T N 0.862 115.308 114.554 -0.181 0.000 2.674 169 T HA -0.084 4.266 4.350 0.000 0.000 0.265 169 T C -0.368 174.270 174.700 -0.104 0.000 1.039 169 T CA 1.211 63.228 62.100 -0.139 0.000 1.150 169 T CB -1.027 67.772 68.868 -0.115 0.000 0.864 169 T HN 0.170 nan 8.240 nan 0.000 0.427 170 P HA -0.061 nan 4.420 nan 0.000 0.216 170 P C 1.503 178.766 177.300 -0.062 0.000 1.157 170 P CA 1.063 64.129 63.100 -0.056 0.000 0.880 170 P CB -0.227 31.449 31.700 -0.040 0.000 0.791 171 I N -1.514 119.012 120.570 -0.073 0.000 2.163 171 I HA -0.248 3.922 4.170 0.000 0.000 0.243 171 I C 2.318 178.372 176.117 -0.106 0.000 1.085 171 I CA 1.562 62.825 61.300 -0.062 0.000 1.347 171 I CB -0.459 37.499 38.000 -0.071 0.000 1.044 171 I HN -0.099 nan 8.210 nan 0.000 0.408 172 I N -0.077 120.387 120.570 -0.177 0.000 2.286 172 I HA -0.264 3.906 4.170 0.000 0.000 0.245 172 I C 2.553 178.383 176.117 -0.478 0.000 1.104 172 I CA 1.188 62.295 61.300 -0.322 0.000 1.397 172 I CB -0.296 37.510 38.000 -0.323 0.000 1.072 172 I HN 0.257 nan 8.210 nan 0.000 0.417 173 Q N 0.403 120.066 119.800 -0.227 0.000 2.135 173 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 173 Q C 2.152 178.100 176.000 -0.086 0.000 0.981 173 Q CA 1.392 57.164 55.803 -0.052 0.000 0.856 173 Q CB 0.012 28.755 28.738 0.010 0.000 0.902 173 Q HN 0.436 nan 8.270 nan 0.000 0.425 174 E N -0.173 119.950 120.200 -0.128 0.000 2.047 174 E HA -0.199 4.151 4.350 0.000 0.000 0.191 174 E C 1.826 178.091 176.600 -0.559 0.000 0.987 174 E CA 0.921 57.217 56.400 -0.173 0.000 0.799 174 E CB -0.321 29.374 29.700 -0.009 0.000 0.752 174 E HN 0.402 nan 8.360 nan 0.000 0.449 175 Y N 1.472 121.396 120.300 -0.626 0.000 2.102 175 Y HA -0.302 4.248 4.550 0.000 0.000 0.280 175 Y C 2.051 177.663 175.900 -0.480 0.000 1.178 175 Y CA 1.508 59.176 58.100 -0.720 0.000 1.146 175 Y CB -0.764 37.447 38.460 -0.415 0.000 0.968 175 Y HN -0.090 nan 8.280 nan 0.000 0.504 176 F N 1.072 120.742 119.950 -0.466 0.000 2.154 176 F HA -0.225 4.303 4.527 0.000 0.000 0.301 176 F C 2.378 177.979 175.800 -0.333 0.000 1.087 176 F CA 1.792 59.542 58.000 -0.417 0.000 1.274 176 F CB -0.951 37.987 39.000 -0.105 0.000 1.009 176 F HN 0.147 nan 8.300 nan 0.000 0.485 177 E N -0.508 119.624 120.200 -0.113 0.000 2.028 177 E HA -0.170 4.180 4.350 0.000 0.000 0.191 177 E C 2.122 178.660 176.600 -0.105 0.000 0.988 177 E CA 1.905 58.250 56.400 -0.092 0.000 0.799 177 E CB -0.841 28.830 29.700 -0.049 0.000 0.755 177 E HN 0.653 nan 8.360 nan 0.000 0.447 178 H N -1.969 117.088 119.070 -0.021 0.000 2.370 178 H HA 0.297 4.853 4.556 0.000 0.000 0.304 178 H C 1.422 176.740 175.328 -0.017 0.000 1.055 178 H CA 1.204 57.248 56.048 -0.007 0.000 1.373 178 H CB -0.348 29.429 29.762 0.025 0.000 1.423 178 H HN 0.244 nan 8.280 nan 0.000 0.533 179 G N 0.020 108.899 108.800 0.133 0.000 2.179 179 G HA2 -0.266 3.694 3.960 0.000 0.000 0.220 179 G HA3 -0.266 3.694 3.960 0.000 0.000 0.220 179 G C -0.431 174.696 174.900 0.378 0.000 0.990 179 G CA 0.065 45.197 45.100 0.053 0.000 0.646 179 G HN 0.739 nan 8.290 nan 0.000 0.517 180 D N 0.978 121.710 120.400 0.553 0.000 2.443 180 D HA 0.510 5.150 4.640 0.000 0.000 0.221 180 D C 1.799 178.265 176.300 0.278 0.000 1.097 180 D CA 0.519 54.708 54.000 0.315 0.000 0.865 180 D CB 0.743 41.614 40.800 0.118 0.000 1.034 180 D HN 0.203 nan 8.370 nan 0.000 0.511 181 T N 0.965 115.619 114.554 0.167 0.000 3.007 181 T HA -0.157 4.193 4.350 0.000 0.000 0.270 181 T C 1.543 176.209 174.700 -0.056 0.000 1.107 181 T CA 0.633 62.694 62.100 -0.066 0.000 1.118 181 T CB -0.233 68.589 68.868 -0.077 0.000 0.889 181 T HN 0.404 nan 8.240 nan 0.000 0.506 182 N N 1.054 119.751 118.700 -0.006 0.000 2.142 182 N HA -0.142 4.598 4.740 0.000 0.000 0.186 182 N C 1.974 177.464 175.510 -0.033 0.000 1.023 182 N CA 1.058 54.095 53.050 -0.022 0.000 0.852 182 N CB -0.190 38.289 38.487 -0.013 0.000 0.998 182 N HN 0.424 nan 8.380 nan 0.000 0.424 183 E N 0.738 120.921 120.200 -0.029 0.000 2.267 183 E HA -0.107 4.243 4.350 0.000 0.000 0.197 183 E C 1.848 178.435 176.600 -0.022 0.000 0.998 183 E CA 0.449 56.822 56.400 -0.045 0.000 0.830 183 E CB 0.189 29.813 29.700 -0.126 0.000 0.751 183 E HN 0.192 nan 8.360 nan 0.000 0.491 184 V N 0.624 120.514 119.914 -0.040 0.000 2.331 184 V HA -0.175 3.945 4.120 0.000 0.000 0.242 184 V C 2.411 178.451 176.094 -0.090 0.000 1.034 184 V CA 1.382 63.625 62.300 -0.094 0.000 1.027 184 V CB -0.662 31.006 31.823 -0.259 0.000 0.667 184 V HN 0.300 nan 8.190 nan 0.000 0.457 185 A N -0.381 122.384 122.820 -0.092 0.000 1.873 185 A HA -0.252 4.068 4.320 0.000 0.000 0.219 185 A C 1.526 179.085 177.584 -0.042 0.000 1.269 185 A CA 1.771 53.771 52.037 -0.062 0.000 0.671 185 A CB -0.684 18.286 19.000 -0.050 0.000 0.842 185 A HN 0.538 nan 8.150 nan 0.000 0.460 189 R N 1.343 121.835 120.500 -0.014 0.000 2.133 189 R HA -0.223 4.117 4.340 0.000 0.000 0.245 189 R C 0.568 176.864 176.300 -0.007 0.000 1.137 189 R CA 2.454 58.548 56.100 -0.010 0.000 0.947 189 R CB -0.183 30.110 30.300 -0.012 0.000 0.865 189 R HN 0.290 nan 8.270 nan 0.000 0.437 190 D N -0.198 120.197 120.400 -0.008 0.000 2.368 190 D HA -0.046 4.594 4.640 0.000 0.000 0.250 190 D C 0.664 176.963 176.300 -0.002 0.000 1.142 190 D CA 0.617 54.613 54.000 -0.006 0.000 0.925 190 D CB 0.271 41.066 40.800 -0.008 0.000 0.896 190 D HN 0.194 nan 8.370 nan 0.000 0.525 191 L N -0.675 120.548 121.223 0.001 0.000 2.885 191 L HA 0.161 4.501 4.340 0.000 0.000 0.251 191 L C -0.086 176.791 176.870 0.011 0.000 1.071 191 L CA 0.073 54.919 54.840 0.009 0.000 0.956 191 L CB 0.248 42.316 42.059 0.014 0.000 1.483 191 L HN -0.136 nan 8.230 nan 0.000 0.525 192 N N 0.097 118.802 118.700 0.007 0.000 2.590 192 N HA -0.190 4.550 4.740 0.000 0.000 0.273 192 N C 0.108 175.622 175.510 0.006 0.000 1.210 192 N CA 0.493 53.546 53.050 0.004 0.000 0.676 192 N CB -1.056 37.432 38.487 0.002 0.000 0.881 192 N HN 0.288 nan 8.380 nan 0.000 0.550 193 L N 0.926 122.154 121.223 0.009 0.000 2.200 193 L HA 0.290 4.630 4.340 0.000 0.000 0.200 193 L C 2.331 179.197 176.870 -0.008 0.000 1.072 193 L CA 0.691 55.537 54.840 0.010 0.000 0.787 193 L CB -0.816 41.262 42.059 0.031 0.000 0.957 193 L HN 0.693 nan 8.230 nan 0.000 0.459 194 G N 0.348 109.145 108.800 -0.005 0.000 3.099 194 G HA2 -0.368 3.592 3.960 0.000 0.000 0.331 194 G HA3 -0.368 3.592 3.960 0.000 0.000 0.331 194 G C 0.352 175.242 174.900 -0.017 0.000 1.216 194 G CA 0.513 45.608 45.100 -0.010 0.000 0.977 194 G HN 0.366 nan 8.290 nan 0.000 0.600 198 S N 1.059 116.775 115.700 0.026 0.000 2.493 198 S HA -0.091 4.379 4.470 0.000 0.000 0.243 198 S C 1.865 176.490 174.600 0.041 0.000 0.991 198 S CA 1.272 59.489 58.200 0.030 0.000 0.957 198 S CB -0.474 62.743 63.200 0.028 0.000 0.756 198 S HN 0.421 nan 8.310 nan 0.000 0.521 199 G N 1.361 110.209 108.800 0.081 0.000 2.432 199 G HA2 -0.094 3.866 3.960 0.000 0.000 0.219 199 G HA3 -0.094 3.866 3.960 0.000 0.000 0.219 199 G C 1.345 176.340 174.900 0.157 0.000 1.135 199 G CA 0.851 46.074 45.100 0.204 0.000 0.767 199 G HN 0.488 nan 8.290 nan 0.000 0.550 200 V N 1.872 121.841 119.914 0.092 0.000 2.307 200 V HA -0.067 4.053 4.120 0.000 0.000 0.245 200 V C 0.043 176.107 176.094 -0.051 0.000 1.045 200 V CA 1.989 64.294 62.300 0.009 0.000 1.024 200 V CB -0.720 31.099 31.823 -0.006 0.000 0.651 200 V HN 0.295 nan 8.190 nan 0.000 0.449 201 P HA -0.023 nan 4.420 nan 0.000 0.230 201 P C 1.670 178.850 177.300 -0.199 0.000 1.158 201 P CA 0.809 63.839 63.100 -0.117 0.000 0.769 201 P CB 0.017 31.663 31.700 -0.091 0.000 0.807 202 V N -0.282 119.549 119.914 -0.139 0.000 2.302 202 V HA -0.177 3.943 4.120 0.000 0.000 0.243 202 V C 2.449 178.461 176.094 -0.137 0.000 1.036 202 V CA 1.252 63.460 62.300 -0.153 0.000 1.020 202 V CB -1.188 30.598 31.823 -0.063 0.000 0.657 202 V HN 0.054 nan 8.190 nan 0.000 0.453 203 L N 0.080 121.245 121.223 -0.097 0.000 1.978 203 L HA -0.312 4.028 4.340 0.000 0.000 0.218 203 L C 2.698 179.503 176.870 -0.108 0.000 1.075 203 L CA 2.276 57.047 54.840 -0.116 0.000 0.767 203 L CB -0.655 41.303 42.059 -0.167 0.000 0.890 203 L HN 0.416 nan 8.230 nan 0.000 0.434 204 A N -0.931 121.821 122.820 -0.112 0.000 1.865 204 A HA -0.196 4.124 4.320 0.000 0.000 0.217 204 A C 2.192 179.745 177.584 -0.050 0.000 1.191 204 A CA 2.006 54.011 52.037 -0.054 0.000 0.623 204 A CB -0.994 17.970 19.000 -0.060 0.000 0.826 204 A HN 0.296 nan 8.150 nan 0.000 0.444 205 V N 0.086 119.860 119.914 -0.234 0.000 2.332 205 V HA -0.265 3.855 4.120 0.000 0.000 0.248 205 V C 2.824 178.763 176.094 -0.258 0.000 1.055 205 V CA 2.390 64.417 62.300 -0.456 0.000 1.038 205 V CB -0.850 30.522 31.823 -0.752 0.000 0.651 205 V HN 0.588 nan 8.190 nan 0.000 0.450 206 S N 0.057 115.657 115.700 -0.167 0.000 2.343 206 S HA -0.152 4.318 4.470 0.000 0.000 0.219 206 S C 1.913 176.482 174.600 -0.052 0.000 1.033 206 S CA 1.695 59.838 58.200 -0.096 0.000 1.014 206 S CB -0.453 62.699 63.200 -0.080 0.000 0.915 206 S HN 0.473 nan 8.310 nan 0.000 0.435 207 L N 1.283 122.494 121.223 -0.019 0.000 2.051 207 L HA -0.233 4.107 4.340 0.000 0.000 0.214 207 L C 2.642 179.490 176.870 -0.037 0.000 1.076 207 L CA 1.433 56.286 54.840 0.022 0.000 0.758 207 L CB -0.663 41.490 42.059 0.157 0.000 0.890 207 L HN 0.349 nan 8.230 nan 0.000 0.433 208 A N -0.849 121.975 122.820 0.006 0.000 2.119 208 A HA -0.028 4.292 4.320 0.000 0.000 0.217 208 A C 2.197 179.759 177.584 -0.037 0.000 1.153 208 A CA 0.858 52.850 52.037 -0.075 0.000 0.692 208 A CB -0.399 18.667 19.000 0.110 0.000 0.799 208 A HN 0.396 nan 8.150 nan 0.000 0.458 209 L N -1.213 120.010 121.223 0.001 0.000 2.418 209 L HA 0.036 4.376 4.340 0.000 0.000 0.218 209 L C 1.722 178.590 176.870 -0.002 0.000 1.125 209 L CA 0.721 55.594 54.840 0.055 0.000 0.835 209 L CB -0.034 42.061 42.059 0.061 0.000 0.953 209 L HN 0.433 nan 8.230 nan 0.000 0.454 210 E N -0.543 119.622 120.200 -0.058 0.000 2.465 210 E HA 0.132 4.482 4.350 0.000 0.000 0.195 210 E C 0.673 177.195 176.600 -0.130 0.000 1.028 210 E CA -0.191 56.165 56.400 -0.074 0.000 0.899 210 E CB 0.648 30.306 29.700 -0.069 0.000 1.032 210 E HN 0.406 nan 8.360 nan 0.000 0.468 211 G N 0.193 108.886 108.800 -0.179 0.000 3.257 211 G HA2 0.319 4.279 3.960 0.000 0.000 0.205 211 G HA3 0.319 4.279 3.960 0.000 0.000 0.205 211 G C -0.485 174.392 174.900 -0.039 0.000 1.234 211 G CA -0.550 44.400 45.100 -0.249 0.000 0.918 211 G HN -0.147 nan 8.290 nan 0.000 0.602 212 K N -0.494 120.038 120.400 0.219 0.000 2.210 212 K HA 0.563 4.883 4.320 0.000 0.000 0.236 212 K C 1.403 177.967 176.600 -0.060 0.000 1.016 212 K CA -0.176 56.150 56.287 0.065 0.000 0.913 212 K CB 1.512 34.020 32.500 0.015 0.000 1.141 212 K HN 0.408 nan 8.250 nan 0.000 0.462 213 A N 1.049 123.818 122.820 -0.085 0.000 1.927 213 A HA -0.260 4.060 4.320 0.000 0.000 0.220 213 A C 2.227 179.651 177.584 -0.266 0.000 1.185 213 A CA 2.900 54.852 52.037 -0.141 0.000 0.639 213 A CB -1.028 17.990 19.000 0.030 0.000 0.820 213 A HN 0.806 nan 8.150 nan 0.000 0.451 214 S N -0.444 115.093 115.700 -0.272 0.000 2.359 214 S HA -0.269 4.201 4.470 0.000 0.000 0.224 214 S C 1.846 176.193 174.600 -0.422 0.000 1.035 214 S CA 1.401 59.400 58.200 -0.336 0.000 1.018 214 S CB -1.093 61.875 63.200 -0.387 0.000 0.876 214 S HN 0.734 nan 8.310 nan 0.000 0.448 215 H N 2.225 121.067 119.070 -0.380 0.000 2.387 215 H HA 0.023 4.579 4.556 0.000 0.000 0.299 215 H C 2.497 177.570 175.328 -0.426 0.000 1.099 215 H CA 1.710 57.416 56.048 -0.571 0.000 1.315 215 H CB -0.315 28.908 29.762 -0.898 0.000 1.380 215 H HN 0.503 nan 8.280 nan 0.000 0.513 216 R N 0.827 121.067 120.500 -0.434 0.000 2.081 216 R HA -0.080 4.260 4.340 0.000 0.000 0.235 216 R C 1.413 177.186 176.300 -0.879 0.000 1.131 216 R CA 0.535 56.168 56.100 -0.778 0.000 0.960 216 R CB -0.169 29.148 30.300 -1.639 0.000 0.856 216 R HN 0.249 nan 8.270 nan 0.000 0.436 220 S N 1.758 117.725 115.700 0.445 0.000 2.372 220 S HA -0.217 4.253 4.470 0.000 0.000 0.227 220 S C 1.923 176.694 174.600 0.285 0.000 1.044 220 S CA 2.283 60.743 58.200 0.433 0.000 1.050 220 S CB -0.236 63.252 63.200 0.481 0.000 0.901 220 S HN 0.439 nan 8.310 nan 0.000 0.447 221 K N 1.543 122.094 120.400 0.252 0.000 2.001 221 K HA 0.001 4.321 4.320 0.000 0.000 0.208 221 K C 1.944 178.636 176.600 0.153 0.000 1.048 221 K CA 1.126 57.530 56.287 0.194 0.000 0.932 221 K CB -0.968 31.649 32.500 0.195 0.000 0.715 221 K HN 0.228 nan 8.250 nan 0.000 0.437 222 L N 0.408 121.729 121.223 0.164 0.000 2.089 222 L HA -0.159 4.181 4.340 0.000 0.000 0.213 222 L C 1.842 178.712 176.870 -0.000 0.000 1.079 222 L CA 1.623 56.449 54.840 -0.022 0.000 0.758 222 L CB -0.618 41.333 42.059 -0.181 0.000 0.891 222 L HN 0.255 nan 8.230 nan 0.000 0.433 223 L N -1.332 119.942 121.223 0.086 0.000 2.023 223 L HA -0.094 4.246 4.340 0.000 0.000 0.205 223 L C 2.656 179.574 176.870 0.080 0.000 1.073 223 L CA 1.768 56.661 54.840 0.089 0.000 0.745 223 L CB -1.343 40.816 42.059 0.166 0.000 0.900 223 L HN 0.218 nan 8.230 nan 0.000 0.435 224 S N -0.335 115.426 115.700 0.101 0.000 2.381 224 S HA -0.247 4.223 4.470 0.000 0.000 0.230 224 S C 1.568 176.196 174.600 0.045 0.000 1.052 224 S CA 1.873 60.118 58.200 0.075 0.000 1.068 224 S CB -0.248 63.002 63.200 0.084 0.000 0.918 224 S HN 0.488 nan 8.310 nan 0.000 0.448 225 D N 0.835 121.255 120.400 0.034 0.000 2.110 225 D HA 0.067 4.707 4.640 0.000 0.000 0.202 225 D C 2.002 178.300 176.300 -0.003 0.000 0.975 225 D CA 0.552 54.560 54.000 0.013 0.000 0.839 225 D CB -0.598 40.205 40.800 0.004 0.000 0.996 225 D HN 0.281 nan 8.370 nan 0.000 0.464 226 L N 0.366 121.577 121.223 -0.020 0.000 2.137 226 L HA -0.157 4.183 4.340 0.000 0.000 0.213 226 L C 1.199 178.067 176.870 -0.003 0.000 1.085 226 L CA 0.432 55.256 54.840 -0.026 0.000 0.760 226 L CB -0.332 41.702 42.059 -0.042 0.000 0.893 226 L HN 0.157 nan 8.230 nan 0.000 0.434 227 C N 0.693 120.001 119.300 0.013 0.000 2.373 227 C HA 0.505 4.965 4.460 0.000 0.000 0.354 227 C C 1.388 176.387 174.990 0.015 0.000 1.249 227 C CA 0.274 59.303 59.018 0.020 0.000 1.784 227 C CB -0.652 27.108 27.740 0.033 0.000 2.408 227 C HN 0.765 nan 8.230 nan 0.000 0.542 228 G N 4.291 113.098 108.800 0.012 0.000 2.905 228 G HA2 -0.256 3.704 3.960 0.000 0.000 0.199 228 G HA3 -0.256 3.704 3.960 0.000 0.000 0.199 228 G C 1.040 175.943 174.900 0.005 0.000 1.370 228 G CA 0.828 45.933 45.100 0.009 0.000 0.966 228 G HN 1.197 nan 8.290 nan 0.000 0.522 229 T N -1.472 113.082 114.554 0.002 0.000 3.037 229 T HA 0.602 4.952 4.350 0.000 0.000 0.252 229 T C 0.968 175.665 174.700 -0.005 0.000 1.073 229 T CA 1.417 63.516 62.100 -0.003 0.000 1.091 229 T CB 0.717 69.582 68.868 -0.006 0.000 0.935 229 T HN 1.469 nan 8.240 nan 0.000 0.488 233 T N -1.571 112.998 114.554 0.024 0.000 2.881 233 T HA -0.087 4.263 4.350 0.000 0.000 0.270 233 T C 1.684 176.405 174.700 0.036 0.000 1.068 233 T CA 2.243 64.357 62.100 0.024 0.000 1.131 233 T CB -1.142 67.735 68.868 0.014 0.000 0.871 233 T HN 0.649 nan 8.240 nan 0.000 0.479 234 T N 1.815 116.392 114.554 0.038 0.000 2.665 234 T HA -0.136 4.214 4.350 0.000 0.000 0.268 234 T C 1.698 176.431 174.700 0.056 0.000 1.035 234 T CA 1.799 63.928 62.100 0.048 0.000 1.151 234 T CB -0.719 68.171 68.868 0.037 0.000 0.862 234 T HN 0.475 nan 8.240 nan 0.000 0.438 235 D N 0.468 120.896 120.400 0.046 0.000 2.097 235 D HA -0.064 4.577 4.640 0.000 0.000 0.195 235 D C 2.281 178.621 176.300 0.066 0.000 0.989 235 D CA 0.725 54.754 54.000 0.047 0.000 0.827 235 D CB -0.628 40.191 40.800 0.033 0.000 0.966 235 D HN 0.197 nan 8.370 nan 0.000 0.456 236 V N 0.850 120.807 119.914 0.072 0.000 2.282 236 V HA -0.260 3.860 4.120 0.000 0.000 0.249 236 V C 2.306 178.495 176.094 0.158 0.000 1.057 236 V CA 1.854 64.224 62.300 0.115 0.000 1.032 236 V CB -0.470 31.408 31.823 0.091 0.000 0.645 236 V HN 0.156 nan 8.190 nan 0.000 0.447 237 E N -0.572 119.686 120.200 0.097 0.000 2.150 237 E HA -0.172 4.178 4.350 0.000 0.000 0.193 237 E C 2.324 179.082 176.600 0.263 0.000 0.985 237 E CA 0.878 57.349 56.400 0.117 0.000 0.814 237 E CB -0.062 29.736 29.700 0.164 0.000 0.752 237 E HN 0.509 nan 8.360 nan 0.000 0.466 238 K N -0.154 120.355 120.400 0.182 0.000 2.025 238 K HA -0.062 4.258 4.320 0.000 0.000 0.207 238 K C 2.327 179.020 176.600 0.155 0.000 1.049 238 K CA 1.155 57.539 56.287 0.160 0.000 0.933 238 K CB -0.064 32.493 32.500 0.095 0.000 0.714 238 K HN -0.021 nan 8.250 nan 0.000 0.438 239 S N 0.828 116.595 115.700 0.112 0.000 2.365 239 S HA -0.148 4.322 4.470 0.000 0.000 0.225 239 S C 1.740 176.340 174.600 -0.000 0.000 1.039 239 S CA 1.506 59.718 58.200 0.021 0.000 1.033 239 S CB -0.348 62.825 63.200 -0.045 0.000 0.887 239 S HN 0.205 nan 8.310 nan 0.000 0.447 240 F N 1.766 121.747 119.950 0.052 0.000 2.293 240 F HA -0.070 4.457 4.527 0.000 0.000 0.300 240 F C 2.233 178.168 175.800 0.225 0.000 1.086 240 F CA 0.812 58.870 58.000 0.097 0.000 1.375 240 F CB -0.303 38.702 39.000 0.007 0.000 1.045 240 F HN 0.119 nan 8.300 nan 0.000 0.516 241 D N 0.142 120.816 120.400 0.456 0.000 2.097 241 D HA -0.173 4.467 4.640 0.000 0.000 0.195 241 D C 2.182 178.616 176.300 0.224 0.000 0.989 241 D CA 1.105 55.344 54.000 0.398 0.000 0.827 241 D CB -0.322 40.683 40.800 0.341 0.000 0.966 241 D HN 0.012 nan 8.370 nan 0.000 0.456 242 K N 0.961 121.449 120.400 0.146 0.000 2.020 242 K HA -0.105 4.215 4.320 0.000 0.000 0.212 242 K C 2.226 178.853 176.600 0.046 0.000 1.050 242 K CA 0.957 57.289 56.287 0.075 0.000 0.929 242 K CB -0.819 31.704 32.500 0.038 0.000 0.714 242 K HN 0.111 nan 8.250 nan 0.000 0.443 243 L N 0.006 121.235 121.223 0.009 0.000 2.081 243 L HA -0.206 4.134 4.340 0.000 0.000 0.212 243 L C 2.200 179.088 176.870 0.029 0.000 1.080 243 L CA 1.228 56.046 54.840 -0.036 0.000 0.754 243 L CB -0.237 41.722 42.059 -0.166 0.000 0.893 243 L HN 0.204 nan 8.230 nan 0.000 0.433 244 L N -1.352 119.919 121.223 0.080 0.000 2.209 244 L HA -0.123 4.217 4.340 0.000 0.000 0.207 244 L C 2.480 179.378 176.870 0.047 0.000 1.094 244 L CA 0.672 55.542 54.840 0.052 0.000 0.790 244 L CB -0.387 41.671 42.059 -0.002 0.000 0.932 244 L HN 0.097 nan 8.230 nan 0.000 0.447 245 K N 0.346 120.788 120.400 0.071 0.000 2.044 245 K HA -0.222 4.098 4.320 0.000 0.000 0.210 245 K C 1.493 178.117 176.600 0.039 0.000 1.049 245 K CA 1.909 58.234 56.287 0.062 0.000 0.927 245 K CB -0.006 32.535 32.500 0.068 0.000 0.713 245 K HN 0.230 nan 8.250 nan 0.000 0.443 246 D N 0.548 120.966 120.400 0.030 0.000 2.269 246 D HA -0.069 4.571 4.640 0.000 0.000 0.208 246 D C 1.755 178.066 176.300 0.018 0.000 0.963 246 D CA 0.346 54.358 54.000 0.019 0.000 0.864 246 D CB -0.040 40.763 40.800 0.006 0.000 0.936 246 D HN 0.149 nan 8.370 nan 0.000 0.505 247 L N 0.817 122.054 121.223 0.023 0.000 2.082 247 L HA -0.245 4.096 4.340 0.000 0.000 0.223 247 L C -0.523 176.361 176.870 0.023 0.000 1.086 247 L CA 1.805 56.660 54.840 0.026 0.000 0.793 247 L CB -1.552 40.525 42.059 0.031 0.000 0.896 247 L HN 0.125 nan 8.230 nan 0.000 0.441 248 P HA -0.171 nan 4.420 nan 0.000 0.217 248 P C 1.338 178.648 177.300 0.017 0.000 1.148 248 P CA 1.311 64.422 63.100 0.019 0.000 0.828 248 P CB 0.046 31.757 31.700 0.018 0.000 0.783 249 E N -0.920 119.289 120.200 0.015 0.000 2.075 249 E HA 0.026 4.376 4.350 0.000 0.000 0.190 249 E C 2.151 178.757 176.600 0.010 0.000 0.969 249 E CA 0.572 56.978 56.400 0.011 0.000 0.815 249 E CB -0.762 28.944 29.700 0.010 0.000 0.776 249 E HN 0.240 nan 8.360 nan 0.000 0.457 250 L N 0.928 122.157 121.223 0.010 0.000 2.013 250 L HA -0.212 4.128 4.340 0.000 0.000 0.212 250 L C 2.460 179.341 176.870 0.018 0.000 1.073 250 L CA 1.479 56.325 54.840 0.010 0.000 0.753 250 L CB -0.636 41.429 42.059 0.011 0.000 0.890 250 L HN 0.064 nan 8.230 nan 0.000 0.432 251 A N -0.465 122.369 122.820 0.024 0.000 2.225 251 A HA -0.090 4.230 4.320 0.000 0.000 0.215 251 A C 2.167 179.763 177.584 0.021 0.000 1.164 251 A CA 1.056 53.110 52.037 0.028 0.000 0.710 251 A CB -0.600 18.418 19.000 0.030 0.000 0.780 251 A HN 0.430 nan 8.150 nan 0.000 0.473 252 L N -1.226 120.006 121.223 0.015 0.000 2.240 252 L HA -0.026 4.314 4.340 0.000 0.000 0.211 252 L C 1.095 177.970 176.870 0.008 0.000 1.106 252 L CA 0.826 55.673 54.840 0.011 0.000 0.793 252 L CB -0.127 41.937 42.059 0.008 0.000 0.927 252 L HN 0.253 nan 8.230 nan 0.000 0.446 253 D N -1.131 119.273 120.400 0.007 0.000 2.398 253 D HA 0.084 4.724 4.640 0.000 0.000 0.210 253 D C 0.062 176.366 176.300 0.007 0.000 1.094 253 D CA 0.484 54.486 54.000 0.003 0.000 0.839 253 D CB 0.986 41.783 40.800 -0.004 0.000 0.963 253 D HN 0.103 nan 8.370 nan 0.000 0.506 254 T N 1.257 115.822 114.554 0.017 0.000 3.233 254 T HA 0.164 4.514 4.350 0.000 0.000 0.324 254 T C -2.141 172.581 174.700 0.038 0.000 0.992 254 T CA -0.920 61.196 62.100 0.028 0.000 1.414 254 T CB 2.335 71.225 68.868 0.038 0.000 0.935 254 T HN -0.232 nan 8.240 nan 0.000 0.544 255 P HA -0.101 nan 4.420 nan 0.000 0.217 255 P C 0.992 178.320 177.300 0.045 0.000 1.151 255 P CA 1.104 64.224 63.100 0.034 0.000 0.849 255 P CB 0.168 31.885 31.700 0.028 0.000 0.787 256 R N -1.011 119.524 120.500 0.058 0.000 2.555 256 R HA 0.322 4.663 4.340 0.000 0.000 0.272 256 R C 1.707 178.064 176.300 0.095 0.000 1.089 256 R CA 0.081 56.224 56.100 0.072 0.000 1.126 256 R CB -0.321 30.027 30.300 0.080 0.000 1.250 256 R HN 0.134 nan 8.270 nan 0.000 0.551 257 A N 2.197 125.069 122.820 0.087 0.000 1.902 257 A HA -0.043 4.277 4.320 0.000 0.000 0.217 257 A C -0.586 177.070 177.584 0.120 0.000 1.181 257 A CA 0.935 53.037 52.037 0.108 0.000 0.623 257 A CB -0.911 18.135 19.000 0.076 0.000 0.818 257 A HN 0.155 nan 8.150 nan 0.000 0.443 258 P HA -0.234 nan 4.420 nan 0.000 0.213 258 P C 1.733 179.094 177.300 0.102 0.000 1.170 258 P CA 1.610 64.760 63.100 0.083 0.000 0.902 258 P CB -0.193 31.540 31.700 0.055 0.000 0.789 259 Q N -0.656 119.197 119.800 0.088 0.000 2.152 259 Q HA -0.185 4.155 4.340 0.000 0.000 0.206 259 Q C 2.059 178.133 176.000 0.123 0.000 0.985 259 Q CA 1.462 57.314 55.803 0.082 0.000 0.863 259 Q CB -0.557 28.219 28.738 0.064 0.000 0.904 259 Q HN 0.257 nan 8.270 nan 0.000 0.422 260 L N -0.855 120.484 121.223 0.194 0.000 2.131 260 L HA -0.110 4.230 4.340 0.000 0.000 0.206 260 L C 2.319 179.476 176.870 0.478 0.000 1.087 260 L CA 0.280 55.311 54.840 0.318 0.000 0.767 260 L CB -0.103 42.178 42.059 0.370 0.000 0.917 260 L HN 0.035 nan 8.230 nan 0.000 0.441 261 V N 0.123 120.283 119.914 0.411 0.000 2.427 261 V HA -0.173 3.947 4.120 0.000 0.000 0.248 261 V C 2.558 178.907 176.094 0.426 0.000 1.051 261 V CA 1.870 64.460 62.300 0.483 0.000 1.048 261 V CB -1.033 30.960 31.823 0.283 0.000 0.666 261 V HN 0.568 nan 8.190 nan 0.000 0.456 262 G N -1.145 107.803 108.800 0.246 0.000 2.516 262 G HA2 -0.264 3.696 3.960 0.000 0.000 0.221 262 G HA3 -0.264 3.696 3.960 0.000 0.000 0.221 262 G C 1.446 176.397 174.900 0.086 0.000 1.107 262 G CA 0.751 45.939 45.100 0.145 0.000 0.747 262 G HN 0.581 nan 8.290 nan 0.000 0.567 263 Q N -1.342 118.501 119.800 0.071 0.000 2.373 263 Q HA 0.184 4.524 4.340 0.000 0.000 0.210 263 Q C 2.010 177.944 176.000 -0.109 0.000 0.913 263 Q CA -0.014 55.660 55.803 -0.215 0.000 0.911 263 Q CB 0.040 28.401 28.738 -0.629 0.000 1.040 263 Q HN 0.491 nan 8.270 nan 0.000 0.521 264 F N 1.107 121.222 119.950 0.275 0.000 2.084 264 F HA -0.177 4.350 4.527 0.000 0.000 0.296 264 F C 2.112 178.053 175.800 0.236 0.000 1.111 264 F CA 1.083 59.350 58.000 0.445 0.000 1.224 264 F CB -0.351 39.008 39.000 0.599 0.000 0.991 264 F HN -0.022 nan 8.300 nan 0.000 0.471 265 I N 0.136 120.931 120.570 0.375 0.000 2.074 265 I HA -0.456 3.714 4.170 0.000 0.000 0.238 265 I C 2.667 178.724 176.117 -0.099 0.000 1.037 265 I CA 1.689 62.907 61.300 -0.137 0.000 1.301 265 I CB -0.937 37.055 38.000 -0.013 0.000 1.016 265 I HN 0.161 nan 8.210 nan 0.000 0.400 266 A N 0.091 122.894 122.820 -0.029 0.000 1.917 266 A HA -0.268 4.052 4.320 0.000 0.000 0.219 266 A C 2.428 179.972 177.584 -0.066 0.000 1.182 266 A CA 1.766 53.766 52.037 -0.061 0.000 0.633 266 A CB -0.639 18.308 19.000 -0.089 0.000 0.819 266 A HN 0.336 nan 8.150 nan 0.000 0.448 267 R N -0.697 119.775 120.500 -0.046 0.000 2.115 267 R HA 0.002 4.342 4.340 0.000 0.000 0.226 267 R C 2.265 178.581 176.300 0.026 0.000 1.100 267 R CA 1.252 57.346 56.100 -0.010 0.000 0.980 267 R CB -0.466 29.861 30.300 0.044 0.000 0.875 267 R HN 0.502 nan 8.270 nan 0.000 0.445 268 A N 0.087 122.912 122.820 0.009 0.000 2.014 268 A HA -0.026 4.294 4.320 0.000 0.000 0.218 268 A C 2.203 179.728 177.584 -0.097 0.000 1.163 268 A CA 0.769 52.780 52.037 -0.042 0.000 0.652 268 A CB -0.184 18.708 19.000 -0.181 0.000 0.808 268 A HN 0.100 nan 8.150 nan 0.000 0.449 269 V N 0.011 119.860 119.914 -0.109 0.000 2.227 269 V HA -0.117 4.003 4.120 0.000 0.000 0.238 269 V C 2.882 178.956 176.094 -0.033 0.000 1.039 269 V CA 1.920 64.179 62.300 -0.069 0.000 0.990 269 V CB -1.817 29.979 31.823 -0.045 0.000 0.635 269 V HN 0.559 nan 8.190 nan 0.000 0.453 270 G N 0.519 109.303 108.800 -0.027 0.000 3.010 270 G HA2 -0.412 3.548 3.960 0.000 0.000 0.260 270 G HA3 -0.412 3.548 3.960 0.000 0.000 0.260 270 G C 0.913 175.813 174.900 -0.001 0.000 1.068 270 G CA 1.888 46.979 45.100 -0.015 0.000 0.731 270 G HN 0.594 nan 8.290 nan 0.000 0.663 271 D N 0.714 121.118 120.400 0.007 0.000 2.342 271 D HA 0.317 4.957 4.640 0.000 0.000 0.221 271 D C 1.809 178.116 176.300 0.012 0.000 1.101 271 D CA 0.694 54.707 54.000 0.021 0.000 0.837 271 D CB -0.467 40.362 40.800 0.047 0.000 0.938 271 D HN 0.564 nan 8.370 nan 0.000 0.508 272 G N 2.139 110.938 108.800 -0.003 0.000 2.416 272 G HA2 -0.325 3.635 3.960 0.000 0.000 0.301 272 G HA3 -0.325 3.635 3.960 0.000 0.000 0.301 272 G C 1.056 175.951 174.900 -0.008 0.000 0.985 272 G CA 0.979 46.074 45.100 -0.007 0.000 0.934 272 G HN 0.584 nan 8.290 nan 0.000 0.513 273 I N -4.025 116.536 120.570 -0.015 0.000 3.603 273 I HA 0.514 4.684 4.170 0.000 0.000 0.297 273 I C 0.416 176.494 176.117 -0.064 0.000 1.269 273 I CA -0.091 61.202 61.300 -0.011 0.000 1.361 273 I CB 0.221 38.238 38.000 0.028 0.000 1.063 273 I HN 0.031 nan 8.210 nan 0.000 0.448 274 L N 2.941 124.087 121.223 -0.128 0.000 2.305 274 L HA 0.380 4.720 4.340 0.000 0.000 0.284 274 L C 0.415 177.241 176.870 -0.073 0.000 1.013 274 L CA -0.760 53.959 54.840 -0.201 0.000 0.819 274 L CB 1.213 43.012 42.059 -0.433 0.000 1.227 274 L HN 0.429 nan 8.230 nan 0.000 0.417 275 C N 3.135 122.431 119.300 -0.006 0.000 2.837 275 C HA 0.036 4.496 4.460 0.000 0.000 0.381 275 C C 1.835 176.856 174.990 0.051 0.000 1.298 275 C CA 0.007 59.044 59.018 0.032 0.000 2.083 275 C CB 0.177 27.953 27.740 0.060 0.000 2.664 275 C HN 0.997 nan 8.230 nan 0.000 0.736 276 N N 0.523 119.248 118.700 0.042 0.000 2.521 276 N HA -0.077 4.663 4.740 0.000 0.000 0.188 276 N C 0.751 176.295 175.510 0.058 0.000 1.146 276 N CA 1.194 54.269 53.050 0.042 0.000 0.893 276 N CB -0.576 37.926 38.487 0.024 0.000 0.975 276 N HN 0.949 nan 8.380 nan 0.000 0.451 277 T N -4.741 109.859 114.554 0.076 0.000 3.132 277 T HA 0.075 4.425 4.350 0.000 0.000 0.274 277 T C 1.121 175.873 174.700 0.087 0.000 1.011 277 T CA -0.646 61.493 62.100 0.065 0.000 0.899 277 T CB -0.574 68.313 68.868 0.032 0.000 1.089 277 T HN 0.068 nan 8.240 nan 0.000 0.543 278 Y N 2.878 123.191 120.300 0.021 0.000 2.069 278 Y HA -0.176 4.374 4.550 0.000 0.000 0.278 278 Y C 1.822 177.799 175.900 0.127 0.000 1.175 278 Y CA 1.514 59.647 58.100 0.055 0.000 1.134 278 Y CB -0.435 38.041 38.460 0.026 0.000 0.965 278 Y HN 0.247 nan 8.280 nan 0.000 0.498 279 I N -0.117 120.536 120.570 0.138 0.000 2.252 279 I HA -0.279 3.891 4.170 0.000 0.000 0.245 279 I C 1.492 177.649 176.117 0.067 0.000 1.102 279 I CA 1.838 63.197 61.300 0.098 0.000 1.385 279 I CB -0.621 37.441 38.000 0.104 0.000 1.064 279 I HN 0.254 nan 8.210 nan 0.000 0.414 280 D N 0.556 120.975 120.400 0.032 0.000 2.234 280 D HA -0.129 4.511 4.640 0.000 0.000 0.205 280 D C 2.202 178.483 176.300 -0.032 0.000 0.962 280 D CA 1.172 55.179 54.000 0.012 0.000 0.855 280 D CB -0.324 40.481 40.800 0.009 0.000 0.951 280 D HN 0.301 nan 8.370 nan 0.000 0.500 281 S N -0.322 115.325 115.700 -0.088 0.000 2.462 281 S HA -0.259 4.211 4.470 0.000 0.000 0.243 281 S C 1.467 175.877 174.600 -0.318 0.000 1.003 281 S CA 0.733 58.810 58.200 -0.205 0.000 0.970 281 S CB -0.703 62.337 63.200 -0.267 0.000 0.762 281 S HN 0.366 nan 8.310 nan 0.000 0.510 282 Y N 1.329 121.538 120.300 -0.152 0.000 2.466 282 Y HA 0.407 4.957 4.550 0.000 0.000 0.272 282 Y C 1.061 176.922 175.900 -0.065 0.000 1.169 282 Y CA -0.424 57.606 58.100 -0.116 0.000 1.285 282 Y CB 0.091 38.475 38.460 -0.126 0.000 1.078 282 Y HN 0.198 nan 8.280 nan 0.000 0.523 283 K N 0.647 121.068 120.400 0.035 0.000 2.489 283 K HA 0.159 4.479 4.320 0.000 0.000 0.278 283 K C 0.890 177.501 176.600 0.017 0.000 1.000 283 K CA 0.808 57.112 56.287 0.028 0.000 1.012 283 K CB 0.099 32.603 32.500 0.007 0.000 0.903 283 K HN 0.404 nan 8.250 nan 0.000 0.485 284 G N 3.356 112.171 108.800 0.025 0.000 2.247 284 G HA2 -0.279 3.681 3.960 0.000 0.000 0.265 284 G HA3 -0.279 3.681 3.960 0.000 0.000 0.265 284 G C 0.422 175.334 174.900 0.019 0.000 0.861 284 G CA 0.886 45.997 45.100 0.019 0.000 1.289 284 G HN 0.901 nan 8.290 nan 0.000 0.403 285 T N -3.773 110.806 114.554 0.041 0.000 3.536 285 T HA 0.294 4.644 4.350 0.000 0.000 0.242 285 T C 1.152 175.890 174.700 0.062 0.000 0.980 285 T CA 0.705 62.832 62.100 0.044 0.000 1.132 285 T CB -0.273 68.624 68.868 0.047 0.000 1.185 285 T HN 1.474 nan 8.240 nan 0.000 0.374 286 V N 2.862 122.832 119.914 0.093 0.000 2.584 286 V HA 0.304 4.424 4.120 0.000 0.000 0.303 286 V C 0.225 176.347 176.094 0.045 0.000 1.035 286 V CA 0.272 62.618 62.300 0.077 0.000 1.172 286 V CB -0.080 31.782 31.823 0.065 0.000 0.896 286 V HN 0.533 nan 8.190 nan 0.000 0.486 287 D N 3.176 123.600 120.400 0.040 0.000 2.894 287 D HA 0.218 4.858 4.640 0.000 0.000 0.273 287 D C -0.468 175.848 176.300 0.027 0.000 1.328 287 D CA -0.237 53.780 54.000 0.028 0.000 0.845 287 D CB 0.315 41.130 40.800 0.024 0.000 1.072 287 D HN 0.809 nan 8.370 nan 0.000 0.484 288 C N 1.118 120.435 119.300 0.028 0.000 2.321 288 C HA 0.352 4.812 4.460 0.000 0.000 0.323 288 C C 1.873 176.871 174.990 0.013 0.000 1.191 288 C CA -0.629 58.402 59.018 0.021 0.000 1.455 288 C CB -0.163 27.591 27.740 0.023 0.000 2.083 288 C HN 0.179 nan 8.230 nan 0.000 0.442 289 V N 5.204 125.127 119.914 0.014 0.000 2.392 289 V HA -0.228 3.892 4.120 0.000 0.000 0.249 289 V C 2.358 178.458 176.094 0.010 0.000 1.059 289 V CA 2.290 64.597 62.300 0.012 0.000 1.051 289 V CB -0.626 31.204 31.823 0.013 0.000 0.658 289 V HN 0.907 nan 8.190 nan 0.000 0.455 290 Q N -0.367 119.440 119.800 0.012 0.000 2.123 290 Q HA -0.036 4.304 4.340 0.000 0.000 0.199 290 Q C 2.405 178.409 176.000 0.007 0.000 0.966 290 Q CA 1.429 57.241 55.803 0.015 0.000 0.845 290 Q CB -0.381 28.370 28.738 0.021 0.000 0.907 290 Q HN 0.667 nan 8.270 nan 0.000 0.439 291 A N 1.391 124.207 122.820 -0.008 0.000 1.902 291 A HA -0.213 4.107 4.320 0.000 0.000 0.217 291 A C 2.071 179.616 177.584 -0.066 0.000 1.181 291 A CA 1.659 53.668 52.037 -0.047 0.000 0.623 291 A CB -0.387 18.569 19.000 -0.075 0.000 0.818 291 A HN 0.174 nan 8.150 nan 0.000 0.443 292 R N 0.296 120.773 120.500 -0.038 0.000 2.092 292 R HA 0.030 4.370 4.340 0.000 0.000 0.231 292 R C 2.037 178.329 176.300 -0.014 0.000 1.119 292 R CA 1.919 58.002 56.100 -0.028 0.000 0.970 292 R CB -0.816 29.481 30.300 -0.005 0.000 0.864 292 R HN 0.350 nan 8.270 nan 0.000 0.440 293 A N 0.572 123.392 122.820 -0.001 0.000 1.898 293 A HA 0.018 4.338 4.320 0.000 0.000 0.216 293 A C 2.435 180.028 177.584 0.016 0.000 1.181 293 A CA 1.637 53.680 52.037 0.009 0.000 0.620 293 A CB -1.163 17.847 19.000 0.016 0.000 0.819 293 A HN 0.503 nan 8.150 nan 0.000 0.442 294 A N -0.082 122.751 122.820 0.022 0.000 1.884 294 A HA -0.178 4.142 4.320 0.000 0.000 0.219 294 A C 2.204 179.805 177.584 0.028 0.000 1.197 294 A CA 1.832 53.895 52.037 0.043 0.000 0.637 294 A CB -0.765 18.271 19.000 0.060 0.000 0.827 294 A HN 0.488 nan 8.150 nan 0.000 0.450 295 L N -0.681 120.537 121.223 -0.007 0.000 2.056 295 L HA -0.188 4.152 4.340 0.000 0.000 0.207 295 L C 2.259 179.132 176.870 0.005 0.000 1.078 295 L CA 1.468 56.301 54.840 -0.010 0.000 0.749 295 L CB -0.689 41.337 42.059 -0.055 0.000 0.901 295 L HN 0.327 nan 8.230 nan 0.000 0.433 296 D N 0.113 120.514 120.400 0.002 0.000 2.116 296 D HA -0.235 4.405 4.640 0.000 0.000 0.193 296 D C 2.079 178.379 176.300 0.001 0.000 0.998 296 D CA 1.338 55.340 54.000 0.003 0.000 0.836 296 D CB -0.082 40.719 40.800 0.003 0.000 0.951 296 D HN 0.113 nan 8.370 nan 0.000 0.449 297 K N 1.131 121.533 120.400 0.002 0.000 2.009 297 K HA -0.096 4.224 4.320 0.000 0.000 0.210 297 K C 1.923 178.514 176.600 -0.015 0.000 1.049 297 K CA 1.695 57.978 56.287 -0.007 0.000 0.929 297 K CB -0.538 31.963 32.500 0.000 0.000 0.714 297 K HN 0.031 nan 8.250 nan 0.000 0.440 298 A N -0.259 122.560 122.820 -0.001 0.000 1.940 298 A HA -0.166 4.154 4.320 0.000 0.000 0.219 298 A C 2.287 179.865 177.584 -0.010 0.000 1.176 298 A CA 2.286 54.319 52.037 -0.007 0.000 0.631 298 A CB -1.142 17.870 19.000 0.019 0.000 0.814 298 A HN 0.478 nan 8.150 nan 0.000 0.446 299 T N -0.444 114.110 114.554 -0.001 0.000 2.668 299 T HA -0.116 4.234 4.350 0.000 0.000 0.262 299 T C 1.933 176.627 174.700 -0.010 0.000 1.045 299 T CA 1.686 63.787 62.100 0.001 0.000 1.152 299 T CB -0.492 68.379 68.868 0.006 0.000 0.864 299 T HN 0.147 nan 8.240 nan 0.000 0.419 300 V N 1.964 121.870 119.914 -0.013 0.000 2.282 300 V HA -0.182 3.938 4.120 0.000 0.000 0.249 300 V C 2.566 178.643 176.094 -0.030 0.000 1.057 300 V CA 1.642 63.930 62.300 -0.019 0.000 1.032 300 V CB -0.787 31.024 31.823 -0.019 0.000 0.645 300 V HN 0.449 nan 8.190 nan 0.000 0.447 301 L N -1.007 120.191 121.223 -0.041 0.000 2.042 301 L HA -0.221 4.119 4.340 0.000 0.000 0.210 301 L C 2.436 179.276 176.870 -0.051 0.000 1.076 301 L CA 1.655 56.459 54.840 -0.060 0.000 0.749 301 L CB -0.561 41.445 42.059 -0.090 0.000 0.893 301 L HN 0.332 nan 8.230 nan 0.000 0.432 302 L N -0.448 120.752 121.223 -0.038 0.000 2.109 302 L HA -0.090 4.250 4.340 0.000 0.000 0.207 302 L C 1.995 178.852 176.870 -0.023 0.000 1.086 302 L CA 0.311 55.132 54.840 -0.031 0.000 0.760 302 L CB -0.239 41.809 42.059 -0.019 0.000 0.910 302 L HN 0.363 nan 8.230 nan 0.000 0.437 312 D N -0.240 120.156 120.400 -0.007 0.000 1.549 312 D HA 0.120 4.760 4.640 0.000 0.000 0.673 312 D C -1.339 174.964 176.300 0.006 0.000 0.858 312 D CA 0.619 54.624 54.000 0.008 0.000 1.191 312 D CB 1.155 41.968 40.800 0.023 0.000 1.664 312 D HN 0.262 nan 8.370 nan 0.000 0.479 313 S N -0.124 115.571 115.700 -0.009 0.000 2.605 313 S HA 0.290 4.760 4.470 0.000 0.000 0.279 313 S C 0.092 174.635 174.600 -0.096 0.000 1.166 313 S CA -0.219 57.967 58.200 -0.023 0.000 0.975 313 S CB 1.376 64.611 63.200 0.058 0.000 1.111 313 S HN 0.219 nan 8.310 nan 0.000 0.465 314 V N 5.894 125.654 119.914 -0.257 0.000 2.490 314 V HA 0.065 4.185 4.120 0.000 0.000 0.250 314 V C 0.646 176.491 176.094 -0.415 0.000 1.061 314 V CA 1.383 63.431 62.300 -0.419 0.000 1.064 314 V CB -0.290 31.128 31.823 -0.675 0.000 0.670 314 V HN 0.763 nan 8.190 nan 0.000 0.461 315 W N -0.362 120.892 121.300 -0.077 0.000 1.870 315 W HA 0.541 5.201 4.660 0.000 0.000 0.428 315 W C 1.395 177.889 176.519 -0.041 0.000 1.853 315 W CA -0.238 57.060 57.345 -0.078 0.000 2.054 315 W CB -0.565 28.836 29.460 -0.097 0.000 1.431 315 W HN 0.163 nan 8.180 nan 0.000 0.739 316 G N -0.147 108.794 108.800 0.236 0.000 2.580 316 G HA2 0.305 4.265 3.960 0.000 0.000 0.225 316 G HA3 0.305 4.265 3.960 0.000 0.000 0.225 316 G C -0.041 174.929 174.900 0.116 0.000 1.521 316 G CA 0.071 45.252 45.100 0.135 0.000 1.068 316 G HN 0.525 nan 8.290 nan 0.000 0.564 317 S N -1.198 114.567 115.700 0.109 0.000 3.021 317 S HA 0.449 4.919 4.470 0.000 0.000 0.252 317 S C 0.738 175.373 174.600 0.058 0.000 0.996 317 S CA 0.138 58.374 58.200 0.060 0.000 1.084 317 S CB 0.335 63.561 63.200 0.044 0.000 1.021 317 S HN 0.887 nan 8.310 nan 0.000 0.566 318 G N 0.602 109.440 108.800 0.062 0.000 2.631 318 G HA2 0.590 4.550 3.960 0.000 0.000 0.271 318 G HA3 0.590 4.550 3.960 0.000 0.000 0.271 318 G C 0.467 175.347 174.900 -0.034 0.000 1.302 318 G CA 0.059 45.182 45.100 0.039 0.000 1.002 318 G HN 1.494 nan 8.290 nan 0.000 0.519 319 G N -2.925 105.847 108.800 -0.047 0.000 2.592 319 G HA2 0.424 4.384 3.960 0.000 0.000 0.685 319 G HA3 0.424 4.384 3.960 0.000 0.000 0.685 319 G C 0.584 175.431 174.900 -0.088 0.000 1.278 319 G CA 0.033 45.072 45.100 -0.101 0.000 0.822 319 G HN 1.574 nan 8.290 nan 0.000 0.652 320 G N -0.847 107.896 108.800 -0.095 0.000 2.990 320 G HA2 0.244 4.204 3.960 0.000 0.000 0.206 320 G HA3 0.244 4.204 3.960 0.000 0.000 0.206 320 G C 1.043 175.889 174.900 -0.091 0.000 1.169 320 G CA 1.377 46.425 45.100 -0.087 0.000 0.819 320 G HN 0.773 nan 8.290 nan 0.000 0.517 321 Q N -1.102 118.640 119.800 -0.097 0.000 2.247 321 Q HA 0.283 4.623 4.340 0.000 0.000 0.211 321 Q C 1.012 176.958 176.000 -0.090 0.000 0.861 321 Q CA -0.040 55.710 55.803 -0.087 0.000 0.949 321 Q CB 0.299 28.979 28.738 -0.095 0.000 1.115 321 Q HN 0.377 nan 8.270 nan 0.000 0.507 322 Q N -0.241 119.499 119.800 -0.099 0.000 2.212 322 Q HA 0.371 4.712 4.340 0.000 0.000 0.238 322 Q C -0.706 175.244 176.000 -0.084 0.000 0.955 322 Q CA -0.228 55.512 55.803 -0.105 0.000 0.906 322 Q CB 1.457 30.146 28.738 -0.083 0.000 1.215 322 Q HN 0.272 nan 8.270 nan 0.000 0.478 323 S N -0.165 115.505 115.700 -0.050 0.000 2.565 323 S HA 0.147 4.617 4.470 0.000 0.000 0.274 323 S C 0.930 175.493 174.600 -0.062 0.000 1.309 323 S CA -0.704 57.470 58.200 -0.044 0.000 1.043 323 S CB 0.948 64.147 63.200 -0.003 0.000 0.939 323 S HN 0.460 nan 8.310 nan 0.000 0.504 324 V N 3.113 122.939 119.914 -0.146 0.000 2.428 324 V HA -0.259 3.861 4.120 0.000 0.000 0.255 324 V C 2.727 178.800 176.094 -0.035 0.000 1.080 324 V CA 2.327 64.501 62.300 -0.211 0.000 1.083 324 V CB -1.219 30.499 31.823 -0.175 0.000 0.665 324 V HN 0.936 nan 8.190 nan 0.000 0.461 325 N N -0.847 117.860 118.700 0.011 0.000 2.039 325 N HA -0.223 4.517 4.740 0.000 0.000 0.193 325 N C 1.983 177.530 175.510 0.061 0.000 1.044 325 N CA 1.824 54.903 53.050 0.048 0.000 0.847 325 N CB -0.333 38.182 38.487 0.048 0.000 1.030 325 N HN 0.634 nan 8.380 nan 0.000 0.422 326 H N 1.570 120.638 119.070 -0.003 0.000 2.289 326 H HA -0.102 4.454 4.556 0.000 0.000 0.296 326 H C 2.330 177.672 175.328 0.024 0.000 1.091 326 H CA 1.493 57.545 56.048 0.006 0.000 1.274 326 H CB -0.194 29.563 29.762 -0.008 0.000 1.364 326 H HN 0.170 nan 8.280 nan 0.000 0.490 327 L N -0.028 121.261 121.223 0.109 0.000 2.043 327 L HA -0.192 4.148 4.340 0.000 0.000 0.212 327 L C 3.000 179.962 176.870 0.154 0.000 1.075 327 L CA 1.048 55.955 54.840 0.112 0.000 0.752 327 L CB -0.607 41.473 42.059 0.034 0.000 0.891 327 L HN 0.101 nan 8.230 nan 0.000 0.432 328 V N 0.017 120.028 119.914 0.161 0.000 2.287 328 V HA -0.327 3.793 4.120 0.000 0.000 0.248 328 V C 2.646 178.769 176.094 0.048 0.000 1.053 328 V CA 1.997 64.389 62.300 0.155 0.000 1.027 328 V CB -0.417 31.500 31.823 0.157 0.000 0.646 328 V HN 0.387 nan 8.190 nan 0.000 0.447 329 K N -0.451 119.933 120.400 -0.027 0.000 2.063 329 K HA -0.200 4.120 4.320 0.000 0.000 0.208 329 K C 2.178 178.723 176.600 -0.092 0.000 1.048 329 K CA 1.523 57.762 56.287 -0.080 0.000 0.928 329 K CB -0.093 32.314 32.500 -0.155 0.000 0.713 329 K HN 0.427 nan 8.250 nan 0.000 0.442 330 E N 0.552 120.677 120.200 -0.125 0.000 2.017 330 E HA -0.183 4.167 4.350 0.000 0.000 0.193 330 E C 2.105 178.701 176.600 -0.007 0.000 0.997 330 E CA 1.188 57.548 56.400 -0.067 0.000 0.804 330 E CB -0.339 29.340 29.700 -0.036 0.000 0.757 330 E HN 0.374 nan 8.360 nan 0.000 0.448 331 I N 1.440 122.025 120.570 0.026 0.000 2.315 331 I HA -0.251 3.919 4.170 0.000 0.000 0.251 331 I C 1.368 177.488 176.117 0.005 0.000 1.125 331 I CA 0.751 62.065 61.300 0.023 0.000 1.392 331 I CB -0.283 37.739 38.000 0.037 0.000 1.065 331 I HN 0.074 nan 8.210 nan 0.000 0.424 335 L N 1.043 122.287 121.223 0.036 0.000 2.005 335 L HA -0.135 4.206 4.340 0.000 0.000 0.207 335 L C 2.238 179.159 176.870 0.085 0.000 1.072 335 L CA 1.774 56.653 54.840 0.066 0.000 0.744 335 L CB -0.448 41.622 42.059 0.018 0.000 0.895 335 L HN 0.203 nan 8.230 nan 0.000 0.433 336 K N 0.026 120.448 120.400 0.038 0.000 2.059 336 K HA -0.313 4.007 4.320 0.000 0.000 0.212 336 K C 2.031 178.647 176.600 0.027 0.000 1.050 336 K CA 2.177 58.477 56.287 0.022 0.000 0.927 336 K CB -0.260 32.243 32.500 0.006 0.000 0.714 336 K HN 0.325 nan 8.250 nan 0.000 0.447 337 E N 0.268 120.493 120.200 0.042 0.000 2.058 337 E HA -0.257 4.093 4.350 0.000 0.000 0.194 337 E C 2.008 178.648 176.600 0.067 0.000 0.997 337 E CA 1.268 57.694 56.400 0.043 0.000 0.801 337 E CB -0.236 29.492 29.700 0.047 0.000 0.746 337 E HN 0.388 nan 8.360 nan 0.000 0.450 338 Y N 1.003 121.296 120.300 -0.011 0.000 2.274 338 Y HA -0.145 4.405 4.550 0.000 0.000 0.290 338 Y C 1.729 177.627 175.900 -0.003 0.000 1.145 338 Y CA 1.444 59.540 58.100 -0.006 0.000 1.203 338 Y CB -0.117 38.339 38.460 -0.007 0.000 0.984 338 Y HN 0.066 nan 8.280 nan 0.000 0.533 339 L N -0.521 120.599 121.223 -0.172 0.000 2.201 339 L HA -0.182 4.158 4.340 0.000 0.000 0.212 339 L C 2.049 178.797 176.870 -0.203 0.000 1.105 339 L CA 0.967 55.659 54.840 -0.247 0.000 0.775 339 L CB -0.348 41.663 42.059 -0.081 0.000 0.913 339 L HN 0.312 nan 8.230 nan 0.000 0.440 340 L N -1.522 119.624 121.223 -0.129 0.000 2.253 340 L HA -0.026 4.314 4.340 0.000 0.000 0.205 340 L C 2.793 179.602 176.870 -0.102 0.000 1.078 340 L CA 0.869 55.653 54.840 -0.094 0.000 0.805 340 L CB -0.519 41.510 42.059 -0.050 0.000 0.963 340 L HN 0.238 nan 8.230 nan 0.000 0.459 341 S N 0.271 115.913 115.700 -0.098 0.000 2.335 341 S HA -0.018 4.452 4.470 0.000 0.000 0.217 341 S C 1.799 176.332 174.600 -0.112 0.000 1.032 341 S CA 1.164 59.325 58.200 -0.065 0.000 0.985 341 S CB -0.395 62.809 63.200 0.006 0.000 0.896 341 S HN 0.515 nan 8.310 nan 0.000 0.445 342 G N 0.952 109.594 108.800 -0.263 0.000 2.176 342 G HA2 -0.204 3.756 3.960 0.000 0.000 0.253 342 G HA3 -0.204 3.756 3.960 0.000 0.000 0.253 342 G C -0.179 174.755 174.900 0.058 0.000 0.979 342 G CA 0.300 45.239 45.100 -0.267 0.000 0.641 342 G HN 0.695 nan 8.290 nan 0.000 0.530 343 D N 0.592 121.092 120.400 0.167 0.000 2.468 343 D HA 0.467 5.107 4.640 0.000 0.000 0.218 343 D C 1.800 178.283 176.300 0.305 0.000 1.155 343 D CA -0.536 53.586 54.000 0.203 0.000 0.924 343 D CB 0.015 40.884 40.800 0.116 0.000 1.029 343 D HN 0.238 nan 8.370 nan 0.000 0.515 344 I N 1.561 122.293 120.570 0.270 0.000 2.151 344 I HA -0.327 3.843 4.170 0.000 0.000 0.243 344 I C 2.335 178.468 176.117 0.025 0.000 1.080 344 I CA 0.976 62.318 61.300 0.070 0.000 1.339 344 I CB -0.033 38.002 38.000 0.058 0.000 1.039 344 I HN 0.279 nan 8.210 nan 0.000 0.409 345 S N -0.067 115.669 115.700 0.059 0.000 2.383 345 S HA -0.253 4.217 4.470 0.000 0.000 0.229 345 S C 1.920 176.573 174.600 0.088 0.000 1.030 345 S CA 1.637 59.872 58.200 0.058 0.000 1.002 345 S CB -0.328 62.911 63.200 0.064 0.000 0.829 345 S HN 0.439 nan 8.310 nan 0.000 0.467 346 E N 2.031 122.285 120.200 0.090 0.000 2.110 346 E HA -0.034 4.316 4.350 0.000 0.000 0.193 346 E C 1.946 178.597 176.600 0.085 0.000 0.988 346 E CA 1.319 57.770 56.400 0.085 0.000 0.804 346 E CB -0.536 29.204 29.700 0.066 0.000 0.745 346 E HN 0.404 nan 8.360 nan 0.000 0.458 347 A N 0.622 123.476 122.820 0.056 0.000 1.898 347 A HA -0.173 4.147 4.320 0.000 0.000 0.216 347 A C 2.148 179.720 177.584 -0.020 0.000 1.181 347 A CA 1.601 53.634 52.037 -0.007 0.000 0.620 347 A CB -0.601 18.323 19.000 -0.127 0.000 0.819 347 A HN 0.348 nan 8.150 nan 0.000 0.442 348 E N -1.299 118.886 120.200 -0.024 0.000 2.058 348 E HA -0.268 4.082 4.350 0.000 0.000 0.194 348 E C 1.886 178.492 176.600 0.009 0.000 0.997 348 E CA 1.522 57.899 56.400 -0.038 0.000 0.801 348 E CB -0.293 29.382 29.700 -0.041 0.000 0.746 348 E HN 0.863 nan 8.360 nan 0.000 0.450 349 H N -0.623 118.433 119.070 -0.023 0.000 2.289 349 H HA -0.178 4.378 4.556 0.000 0.000 0.296 349 H C 2.208 177.535 175.328 -0.001 0.000 1.091 349 H CA 1.932 57.977 56.048 -0.006 0.000 1.274 349 H CB 0.034 29.798 29.762 0.004 0.000 1.364 349 H HN 0.220 nan 8.280 nan 0.000 0.490 350 C N -0.069 119.341 119.300 0.183 0.000 2.425 350 C HA -0.093 4.367 4.460 0.000 0.000 0.277 350 C C 2.727 177.763 174.990 0.078 0.000 1.280 350 C CA 0.593 59.678 59.018 0.110 0.000 1.744 350 C CB -1.030 26.744 27.740 0.057 0.000 1.989 350 C HN 0.556 nan 8.230 nan 0.000 0.491 351 L N 1.515 122.756 121.223 0.030 0.000 1.994 351 L HA -0.118 4.222 4.340 0.000 0.000 0.208 351 L C 2.395 179.297 176.870 0.053 0.000 1.071 351 L CA 1.967 56.803 54.840 -0.008 0.000 0.745 351 L CB -0.658 41.323 42.059 -0.130 0.000 0.892 351 L HN 0.125 nan 8.230 nan 0.000 0.431 352 K N 0.175 120.596 120.400 0.034 0.000 2.074 352 K HA -0.193 4.127 4.320 0.000 0.000 0.209 352 K C 1.895 178.535 176.600 0.066 0.000 1.048 352 K CA 1.966 58.278 56.287 0.042 0.000 0.926 352 K CB -0.306 32.168 32.500 -0.043 0.000 0.713 352 K HN 0.483 nan 8.250 nan 0.000 0.444 353 E N 0.201 120.462 120.200 0.101 0.000 2.401 353 E HA -0.143 4.207 4.350 0.000 0.000 0.199 353 E C 1.520 178.168 176.600 0.081 0.000 1.023 353 E CA 0.537 57.000 56.400 0.104 0.000 0.859 353 E CB -0.095 29.692 29.700 0.146 0.000 0.780 353 E HN 0.278 nan 8.360 nan 0.000 0.523 354 L N 0.427 121.705 121.223 0.091 0.000 2.313 354 L HA -0.029 4.311 4.340 0.000 0.000 0.214 354 L C 0.498 177.406 176.870 0.063 0.000 1.119 354 L CA 0.409 55.305 54.840 0.094 0.000 0.809 354 L CB -0.155 41.983 42.059 0.131 0.000 0.933 354 L HN 0.081 nan 8.230 nan 0.000 0.449 355 E N -0.445 119.789 120.200 0.056 0.000 2.389 355 E HA -0.208 4.142 4.350 0.000 0.000 0.243 355 E C -0.276 176.319 176.600 -0.008 0.000 1.154 355 E CA 0.088 56.493 56.400 0.007 0.000 0.723 355 E CB -1.190 28.486 29.700 -0.039 0.000 1.261 355 E HN 0.155 nan 8.360 nan 0.000 0.390 356 V N 0.629 120.548 119.914 0.008 0.000 2.570 356 V HA 0.119 4.239 4.120 0.000 0.000 0.271 356 V C -1.648 174.359 176.094 -0.146 0.000 1.005 356 V CA -0.723 61.577 62.300 -0.000 0.000 1.111 356 V CB 1.279 33.142 31.823 0.068 0.000 1.259 356 V HN 0.092 nan 8.190 nan 0.000 0.571 357 P HA -0.070 nan 4.420 nan 0.000 0.229 357 P C 0.666 177.544 177.300 -0.702 0.000 1.160 357 P CA 0.994 63.548 63.100 -0.909 0.000 0.777 357 P CB 0.130 31.482 31.700 -0.581 0.000 0.814 358 H N -2.256 116.711 119.070 -0.172 0.000 2.592 358 H HA 0.204 4.760 4.556 0.000 0.000 0.291 358 H C 0.396 175.788 175.328 0.107 0.000 1.052 358 H CA 0.080 56.123 56.048 -0.008 0.000 1.175 358 H CB -0.532 29.251 29.762 0.035 0.000 1.378 358 H HN 0.074 nan 8.280 nan 0.000 0.576 359 F N -1.220 118.636 119.950 -0.157 0.000 2.817 359 F HA 0.187 4.714 4.527 0.000 0.000 0.319 359 F C 0.882 176.497 175.800 -0.310 0.000 1.136 359 F CA -0.203 57.592 58.000 -0.342 0.000 1.177 359 F CB 0.005 38.901 39.000 -0.172 0.000 1.088 359 F HN 0.230 nan 8.300 nan 0.000 0.520 360 H N -1.393 117.518 119.070 -0.266 0.000 2.521 360 H HA -0.128 4.428 4.556 0.000 0.000 0.286 360 H C 1.794 176.962 175.328 -0.267 0.000 1.034 360 H CA 1.318 57.233 56.048 -0.223 0.000 1.278 360 H CB 0.150 29.859 29.762 -0.089 0.000 1.386 360 H HN 0.560 nan 8.280 nan 0.000 0.567 361 H N -0.406 118.627 119.070 -0.061 0.000 2.457 361 H HA -0.084 4.472 4.556 0.000 0.000 0.294 361 H C 2.009 177.215 175.328 -0.203 0.000 1.064 361 H CA 1.233 57.223 56.048 -0.098 0.000 1.330 361 H CB -0.124 29.596 29.762 -0.071 0.000 1.395 361 H HN 0.243 nan 8.280 nan 0.000 0.541 362 E N 0.923 120.706 120.200 -0.695 0.000 2.077 362 E HA -0.126 4.224 4.350 0.000 0.000 0.193 362 E C 2.135 178.602 176.600 -0.222 0.000 0.989 362 E CA 0.863 56.928 56.400 -0.559 0.000 0.800 362 E CB -0.325 28.604 29.700 -1.285 0.000 0.746 362 E HN 0.424 nan 8.360 nan 0.000 0.452 363 L N 0.301 121.382 121.223 -0.236 0.000 1.943 363 L HA -0.192 4.148 4.340 0.000 0.000 0.215 363 L C 2.290 179.101 176.870 -0.098 0.000 1.074 363 L CA 1.807 56.562 54.840 -0.142 0.000 0.759 363 L CB -1.221 40.737 42.059 -0.167 0.000 0.888 363 L HN 0.185 nan 8.230 nan 0.000 0.433 364 V N -0.163 119.704 119.914 -0.078 0.000 2.236 364 V HA -0.423 3.697 4.120 0.000 0.000 0.255 364 V C 2.351 178.372 176.094 -0.121 0.000 1.068 364 V CA 2.575 64.828 62.300 -0.079 0.000 1.044 364 V CB -1.299 30.512 31.823 -0.020 0.000 0.653 364 V HN 0.620 nan 8.190 nan 0.000 0.448 365 Y N 1.231 121.416 120.300 -0.190 0.000 2.053 365 Y HA -0.278 4.272 4.550 0.000 0.000 0.277 365 Y C 2.625 178.414 175.900 -0.185 0.000 1.159 365 Y CA 2.395 60.382 58.100 -0.189 0.000 1.125 365 Y CB -0.361 38.025 38.460 -0.124 0.000 0.969 365 Y HN 0.349 nan 8.280 nan 0.000 0.492 366 E N -0.233 119.914 120.200 -0.089 0.000 2.204 366 E HA -0.127 4.223 4.350 0.000 0.000 0.194 366 E C 2.169 178.636 176.600 -0.222 0.000 0.989 366 E CA 0.648 56.936 56.400 -0.188 0.000 0.824 366 E CB -0.226 29.458 29.700 -0.028 0.000 0.756 366 E HN 0.604 nan 8.360 nan 0.000 0.477 367 A N 0.585 123.285 122.820 -0.201 0.000 2.067 367 A HA -0.033 4.287 4.320 0.000 0.000 0.217 367 A C 1.999 179.394 177.584 -0.315 0.000 1.156 367 A CA 0.565 52.486 52.037 -0.194 0.000 0.683 367 A CB -0.118 18.798 19.000 -0.141 0.000 0.808 367 A HN 0.111 nan 8.150 nan 0.000 0.455 368 I N -0.497 119.824 120.570 -0.415 0.000 2.494 368 I HA 0.027 4.197 4.170 0.000 0.000 0.250 368 I C 1.147 176.967 176.117 -0.495 0.000 1.112 368 I CA 0.160 61.112 61.300 -0.579 0.000 1.438 368 I CB -0.009 37.645 38.000 -0.578 0.000 1.111 368 I HN 0.221 nan 8.210 nan 0.000 0.431 372 L N 1.940 123.049 121.223 -0.190 0.000 2.042 372 L HA -0.148 4.192 4.340 0.000 0.000 0.210 372 L C 2.236 179.071 176.870 -0.058 0.000 1.076 372 L CA 2.644 57.418 54.840 -0.110 0.000 0.749 372 L CB -0.434 41.532 42.059 -0.154 0.000 0.893 372 L HN 0.714 nan 8.230 nan 0.000 0.432 373 E N 0.428 120.581 120.200 -0.079 0.000 2.403 373 E HA 0.029 4.379 4.350 0.000 0.000 0.188 373 E C 0.442 177.023 176.600 -0.032 0.000 1.056 373 E CA -0.049 56.318 56.400 -0.054 0.000 0.892 373 E CB 0.182 29.842 29.700 -0.067 0.000 1.049 373 E HN 0.384 nan 8.360 nan 0.000 0.465 374 S N -0.038 115.654 115.700 -0.013 0.000 2.638 374 S HA 0.446 4.916 4.470 0.000 0.000 0.298 374 S C -0.115 174.503 174.600 0.029 0.000 1.111 374 S CA -0.634 57.570 58.200 0.006 0.000 1.027 374 S CB 1.889 65.099 63.200 0.017 0.000 1.064 374 S HN 0.026 nan 8.310 nan 0.000 0.525 375 T N 1.973 116.541 114.554 0.024 0.000 2.824 375 T HA 0.747 5.097 4.350 0.000 0.000 0.280 375 T C 0.659 175.380 174.700 0.035 0.000 0.995 375 T CA 0.698 62.815 62.100 0.029 0.000 1.009 375 T CB 0.610 69.486 68.868 0.014 0.000 0.955 375 T HN 1.579 nan 8.240 nan 0.000 0.452 376 G N 2.899 111.719 108.800 0.034 0.000 2.445 376 G HA2 -0.119 3.841 3.960 0.000 0.000 0.212 376 G HA3 -0.119 3.841 3.960 0.000 0.000 0.212 376 G C -0.130 174.785 174.900 0.025 0.000 1.217 376 G CA -0.314 44.800 45.100 0.023 0.000 1.002 376 G HN 0.533 nan 8.290 nan 0.000 0.574 377 E N -0.412 119.808 120.200 0.033 0.000 2.572 377 E HA 0.280 4.630 4.350 0.000 0.000 0.220 377 E C 2.124 178.809 176.600 0.141 0.000 0.945 377 E CA 0.768 57.198 56.400 0.049 0.000 1.070 377 E CB 0.736 30.431 29.700 -0.009 0.000 1.090 377 E HN 0.280 nan 8.360 nan 0.000 0.506 378 S N 0.712 116.475 115.700 0.105 0.000 2.343 378 S HA -0.105 4.365 4.470 0.000 0.000 0.212 378 S C 1.909 176.583 174.600 0.123 0.000 1.033 378 S CA 1.897 60.152 58.200 0.092 0.000 1.004 378 S CB -0.183 63.042 63.200 0.042 0.000 0.977 378 S HN 0.250 nan 8.310 nan 0.000 0.427 379 T N 2.081 116.696 114.554 0.102 0.000 2.620 379 T HA -0.213 4.137 4.350 0.000 0.000 0.267 379 T C 1.394 176.193 174.700 0.165 0.000 1.044 379 T CA 1.943 64.100 62.100 0.096 0.000 1.161 379 T CB -0.830 68.072 68.868 0.056 0.000 0.862 379 T HN 0.402 nan 8.240 nan 0.000 0.438 380 F N 2.032 122.031 119.950 0.082 0.000 2.039 380 F HA -0.158 4.369 4.527 0.000 0.000 0.296 380 F C 1.426 177.360 175.800 0.222 0.000 1.119 380 F CA 1.587 59.693 58.000 0.176 0.000 1.211 380 F CB -0.152 38.945 39.000 0.160 0.000 0.956 380 F HN 0.029 nan 8.300 nan 0.000 0.496 384 L N 2.003 123.326 121.223 0.166 0.000 2.109 384 L HA -0.021 4.319 4.340 0.000 0.000 0.207 384 L C 1.876 178.762 176.870 0.027 0.000 1.086 384 L CA 2.160 57.016 54.840 0.026 0.000 0.760 384 L CB -0.329 41.637 42.059 -0.155 0.000 0.910 384 L HN 0.089 nan 8.230 nan 0.000 0.437 385 D N -0.658 119.794 120.400 0.086 0.000 2.097 385 D HA -0.182 4.458 4.640 0.000 0.000 0.197 385 D C 2.102 178.439 176.300 0.062 0.000 0.984 385 D CA 1.324 55.378 54.000 0.091 0.000 0.826 385 D CB -0.328 40.560 40.800 0.146 0.000 0.973 385 D HN 0.234 nan 8.370 nan 0.000 0.460 386 L N 0.954 122.196 121.223 0.030 0.000 1.971 386 L HA -0.174 4.166 4.340 0.000 0.000 0.215 386 L C 2.207 179.042 176.870 -0.058 0.000 1.072 386 L CA 1.633 56.387 54.840 -0.144 0.000 0.758 386 L CB -0.867 40.972 42.059 -0.366 0.000 0.889 386 L HN 0.058 nan 8.230 nan 0.000 0.433 387 L N -0.662 120.563 121.223 0.003 0.000 2.046 387 L HA -0.257 4.083 4.340 0.000 0.000 0.208 387 L C 2.636 179.572 176.870 0.109 0.000 1.077 387 L CA 1.851 56.726 54.840 0.057 0.000 0.747 387 L CB -0.790 41.333 42.059 0.105 0.000 0.896 387 L HN 0.387 nan 8.230 nan 0.000 0.432 388 K N 0.002 120.448 120.400 0.077 0.000 2.063 388 K HA -0.233 4.087 4.320 0.000 0.000 0.208 388 K C 2.412 179.151 176.600 0.233 0.000 1.048 388 K CA 1.872 58.239 56.287 0.134 0.000 0.928 388 K CB -0.110 32.420 32.500 0.050 0.000 0.713 388 K HN 0.105 nan 8.250 nan 0.000 0.442 389 S N 0.453 116.223 115.700 0.118 0.000 2.355 389 S HA -0.063 4.407 4.470 0.000 0.000 0.222 389 S C 1.917 176.547 174.600 0.049 0.000 1.031 389 S CA 1.029 59.275 58.200 0.076 0.000 0.993 389 S CB -0.256 62.959 63.200 0.025 0.000 0.859 389 S HN 0.374 nan 8.310 nan 0.000 0.453 390 L N -0.366 120.880 121.223 0.038 0.000 2.131 390 L HA -0.090 4.250 4.340 0.000 0.000 0.210 390 L C 2.325 179.220 176.870 0.042 0.000 1.092 390 L CA 1.546 56.388 54.840 0.004 0.000 0.759 390 L CB -0.556 41.489 42.059 -0.023 0.000 0.903 390 L HN 0.562 nan 8.230 nan 0.000 0.435 391 W N 1.399 122.675 121.300 -0.041 0.000 2.378 391 W HA -0.193 4.467 4.660 -0.000 0.000 0.313 391 W C 2.626 179.125 176.519 -0.035 0.000 1.197 391 W CA 1.398 58.724 57.345 -0.032 0.000 1.304 391 W CB -0.103 29.336 29.460 -0.034 0.000 1.148 391 W HN -0.121 nan 8.180 nan 0.000 0.494 392 K N 0.233 120.530 120.400 -0.172 0.000 2.147 392 K HA -0.167 4.153 4.320 0.000 0.000 0.205 392 K C 2.035 178.399 176.600 -0.393 0.000 1.049 392 K CA 1.821 57.829 56.287 -0.464 0.000 0.936 392 K CB -0.369 32.104 32.500 -0.044 0.000 0.722 392 K HN 0.290 nan 8.250 nan 0.000 0.446 393 S N -1.004 114.558 115.700 -0.231 0.000 2.548 393 S HA 0.059 4.529 4.470 0.000 0.000 0.215 393 S C 0.702 175.191 174.600 -0.185 0.000 0.976 393 S CA 0.453 58.547 58.200 -0.178 0.000 0.908 393 S CB 0.311 63.447 63.200 -0.107 0.000 0.781 393 S HN 0.274 nan 8.310 nan 0.000 0.519 394 S N -0.115 115.448 115.700 -0.228 0.000 2.929 394 S HA -0.226 4.244 4.470 0.000 0.000 0.271 394 S C 1.076 175.625 174.600 -0.085 0.000 1.295 394 S CA 1.176 59.274 58.200 -0.171 0.000 1.277 394 S CB -2.706 60.398 63.200 -0.160 0.000 1.557 394 S HN 0.633 nan 8.310 nan 0.000 0.666 395 T N 1.395 115.902 114.554 -0.078 0.000 2.649 395 T HA -0.113 4.237 4.350 0.000 0.000 0.268 395 T C 0.832 175.526 174.700 -0.010 0.000 1.036 395 T CA 1.726 63.796 62.100 -0.049 0.000 1.157 395 T CB -0.234 68.588 68.868 -0.076 0.000 0.861 395 T HN 0.597 nan 8.240 nan 0.000 0.445 396 I N 1.775 122.337 120.570 -0.012 0.000 2.359 396 I HA 0.227 4.397 4.170 0.000 0.000 0.294 396 I C 0.841 176.999 176.117 0.067 0.000 0.987 396 I CA -0.841 60.494 61.300 0.058 0.000 1.225 396 I CB 1.714 39.735 38.000 0.034 0.000 1.366 396 I HN 0.178 nan 8.210 nan 0.000 0.466 397 T N 2.321 116.925 114.554 0.083 0.000 2.813 397 T HA 0.154 4.504 4.350 0.000 0.000 0.297 397 T C 1.189 175.943 174.700 0.090 0.000 1.036 397 T CA -0.699 61.434 62.100 0.054 0.000 1.044 397 T CB 1.497 70.383 68.868 0.029 0.000 0.993 397 T HN 0.282 nan 8.240 nan 0.000 0.535 398 V N 1.089 121.052 119.914 0.083 0.000 2.343 398 V HA -0.116 4.004 4.120 0.000 0.000 0.247 398 V C 2.624 178.773 176.094 0.091 0.000 1.051 398 V CA 2.274 64.639 62.300 0.107 0.000 1.036 398 V CB -0.918 30.962 31.823 0.095 0.000 0.654 398 V HN 1.008 nan 8.190 nan 0.000 0.451 399 D N -1.190 119.255 120.400 0.076 0.000 2.144 399 D HA -0.094 4.546 4.640 0.000 0.000 0.199 399 D C 1.621 177.977 176.300 0.094 0.000 0.984 399 D CA 0.874 54.919 54.000 0.075 0.000 0.834 399 D CB 0.044 40.888 40.800 0.072 0.000 0.955 399 D HN 0.344 nan 8.370 nan 0.000 0.465 403 R N 0.823 121.354 120.500 0.052 0.000 2.189 403 R HA -0.003 4.337 4.340 0.000 0.000 0.223 403 R C 1.742 178.036 176.300 -0.010 0.000 1.092 403 R CA 1.848 57.938 56.100 -0.015 0.000 0.989 403 R CB -0.235 30.020 30.300 -0.075 0.000 0.876 403 R HN 0.411 nan 8.270 nan 0.000 0.457 404 G N -0.399 108.450 108.800 0.082 0.000 2.414 404 G HA2 -0.262 3.698 3.960 0.000 0.000 0.215 404 G HA3 -0.262 3.698 3.960 0.000 0.000 0.215 404 G C 0.880 175.769 174.900 -0.017 0.000 1.188 404 G CA 0.537 45.682 45.100 0.075 0.000 0.783 404 G HN 0.295 nan 8.290 nan 0.000 0.537 405 Y N 0.914 121.130 120.300 -0.140 0.000 2.145 405 Y HA -0.029 4.521 4.550 0.000 0.000 0.286 405 Y C 2.894 178.458 175.900 -0.560 0.000 1.145 405 Y CA 1.575 59.456 58.100 -0.365 0.000 1.148 405 Y CB -0.321 37.852 38.460 -0.478 0.000 0.981 405 Y HN 0.253 nan 8.280 nan 0.000 0.507 406 E N -0.273 119.776 120.200 -0.252 0.000 2.171 406 E HA -0.259 4.091 4.350 0.000 0.000 0.197 406 E C 2.234 178.829 176.600 -0.009 0.000 0.997 406 E CA 1.119 57.435 56.400 -0.140 0.000 0.810 406 E CB -0.135 29.547 29.700 -0.029 0.000 0.738 406 E HN 0.431 nan 8.360 nan 0.000 0.467 407 R N 0.035 120.529 120.500 -0.011 0.000 2.073 407 R HA -0.077 4.263 4.340 0.000 0.000 0.229 407 R C 2.293 178.688 176.300 0.157 0.000 1.120 407 R CA 0.774 56.904 56.100 0.049 0.000 0.967 407 R CB -0.022 30.279 30.300 0.001 0.000 0.862 407 R HN 0.156 nan 8.270 nan 0.000 0.436 408 I N 0.039 120.686 120.570 0.128 0.000 2.163 408 I HA -0.287 3.883 4.170 0.000 0.000 0.240 408 I C 2.040 178.275 176.117 0.196 0.000 1.081 408 I CA 1.535 62.897 61.300 0.103 0.000 1.353 408 I CB -1.239 36.732 38.000 -0.048 0.000 1.054 408 I HN 0.249 nan 8.210 nan 0.000 0.407 409 Y N 1.011 121.341 120.300 0.050 0.000 2.029 409 Y HA -0.417 4.133 4.550 0.000 0.000 0.269 409 Y C 2.619 178.542 175.900 0.037 0.000 1.201 409 Y CA 1.887 60.015 58.100 0.048 0.000 1.115 409 Y CB -0.665 37.844 38.460 0.081 0.000 0.945 409 Y HN 0.301 nan 8.280 nan 0.000 0.497 410 N N -0.009 118.834 118.700 0.237 0.000 2.381 410 N HA -0.154 4.586 4.740 0.000 0.000 0.182 410 N C 1.172 176.746 175.510 0.108 0.000 1.025 410 N CA 1.106 54.243 53.050 0.144 0.000 0.888 410 N CB -0.000 38.552 38.487 0.109 0.000 0.965 410 N HN 0.304 nan 8.380 nan 0.000 0.438 411 E N -1.146 119.120 120.200 0.110 0.000 2.498 411 E HA 0.149 4.499 4.350 0.000 0.000 0.203 411 E C 1.099 177.720 176.600 0.036 0.000 1.013 411 E CA -0.248 56.205 56.400 0.089 0.000 0.927 411 E CB 0.157 29.942 29.700 0.141 0.000 1.012 411 E HN 0.265 nan 8.360 nan 0.000 0.482 412 I N 1.678 122.240 120.570 -0.013 0.000 2.335 412 I HA -0.148 4.022 4.170 0.000 0.000 0.251 412 I C -1.251 174.790 176.117 -0.126 0.000 1.129 412 I CA 1.048 62.245 61.300 -0.171 0.000 1.402 412 I CB -0.419 37.351 38.000 -0.383 0.000 1.069 412 I HN 0.092 nan 8.210 nan 0.000 0.424 413 P HA -0.234 nan 4.420 nan 0.000 0.214 413 P C 1.343 178.699 177.300 0.094 0.000 1.169 413 P CA 2.080 65.274 63.100 0.157 0.000 0.908 413 P CB -0.104 31.677 31.700 0.135 0.000 0.791 414 D N -0.898 119.537 120.400 0.059 0.000 2.149 414 D HA -0.080 4.560 4.640 0.000 0.000 0.201 414 D C 2.028 178.345 176.300 0.029 0.000 0.972 414 D CA 0.555 54.584 54.000 0.048 0.000 0.835 414 D CB -0.710 40.120 40.800 0.050 0.000 0.966 414 D HN 0.040 nan 8.370 nan 0.000 0.476 415 I N 0.740 121.312 120.570 0.003 0.000 2.248 415 I HA -0.278 3.892 4.170 0.000 0.000 0.248 415 I C 2.290 178.399 176.117 -0.013 0.000 1.107 415 I CA 0.945 62.228 61.300 -0.029 0.000 1.373 415 I CB -0.387 37.563 38.000 -0.083 0.000 1.055 415 I HN 0.200 nan 8.210 nan 0.000 0.418 416 N N 1.030 119.739 118.700 0.015 0.000 2.309 416 N HA -0.171 4.569 4.740 0.000 0.000 0.182 416 N C 1.926 177.476 175.510 0.067 0.000 1.018 416 N CA 0.911 54.006 53.050 0.074 0.000 0.876 416 N CB 0.101 38.716 38.487 0.213 0.000 0.972 416 N HN 0.126 nan 8.380 nan 0.000 0.434 417 L N 2.070 123.324 121.223 0.052 0.000 1.976 417 L HA -0.248 4.092 4.340 0.000 0.000 0.223 417 L C 1.845 178.725 176.870 0.017 0.000 1.081 417 L CA 1.845 56.706 54.840 0.035 0.000 0.784 417 L CB -0.979 41.097 42.059 0.028 0.000 0.896 417 L HN 0.189 nan 8.230 nan 0.000 0.438 418 D N -1.417 118.987 120.400 0.005 0.000 2.317 418 D HA 0.023 4.663 4.640 0.000 0.000 0.211 418 D C 0.254 176.541 176.300 -0.021 0.000 0.966 418 D CA 0.547 54.541 54.000 -0.010 0.000 0.876 418 D CB 0.422 41.213 40.800 -0.016 0.000 0.927 418 D HN 0.175 nan 8.370 nan 0.000 0.519 419 V N 1.765 121.673 119.914 -0.010 0.000 2.454 419 V HA 0.116 4.236 4.120 0.000 0.000 0.267 419 V C -1.802 174.309 176.094 0.029 0.000 0.993 419 V CA -1.231 61.059 62.300 -0.015 0.000 0.836 419 V CB 2.021 33.831 31.823 -0.020 0.000 1.055 419 V HN -0.209 nan 8.190 nan 0.000 0.452 420 P HA -0.205 nan 4.420 nan 0.000 0.217 420 P C 1.313 178.735 177.300 0.203 0.000 1.162 420 P CA 1.858 65.006 63.100 0.080 0.000 0.901 420 P CB 0.056 31.763 31.700 0.012 0.000 0.793 421 H N -0.993 118.114 119.070 0.060 0.000 2.561 421 H HA -0.044 4.512 4.556 0.000 0.000 0.278 421 H C 2.161 177.540 175.328 0.086 0.000 1.014 421 H CA 0.535 56.624 56.048 0.067 0.000 1.211 421 H CB -0.165 29.623 29.762 0.043 0.000 1.365 421 H HN 0.251 nan 8.280 nan 0.000 0.594 422 S N 0.742 116.552 115.700 0.183 0.000 2.381 422 S HA -0.333 4.137 4.470 0.000 0.000 0.230 422 S C 1.735 176.374 174.600 0.065 0.000 1.052 422 S CA 1.520 59.766 58.200 0.076 0.000 1.068 422 S CB -0.971 62.222 63.200 -0.012 0.000 0.918 422 S HN 0.470 nan 8.310 nan 0.000 0.448 423 Y N 1.762 122.102 120.300 0.066 0.000 2.333 423 Y HA -0.053 4.497 4.550 0.000 0.000 0.290 423 Y C 3.212 179.147 175.900 0.058 0.000 1.144 423 Y CA 1.070 59.201 58.100 0.053 0.000 1.228 423 Y CB -0.516 37.965 38.460 0.034 0.000 0.985 423 Y HN 0.479 nan 8.280 nan 0.000 0.542 424 S N -0.452 115.366 115.700 0.197 0.000 2.348 424 S HA -0.136 4.334 4.470 0.000 0.000 0.219 424 S C 2.207 176.884 174.600 0.129 0.000 1.033 424 S CA 1.404 59.677 58.200 0.122 0.000 0.974 424 S CB -0.848 62.382 63.200 0.050 0.000 0.868 424 S HN 0.260 nan 8.310 nan 0.000 0.459 425 V N 1.088 121.090 119.914 0.146 0.000 2.358 425 V HA -0.036 4.084 4.120 0.000 0.000 0.246 425 V C 2.424 178.678 176.094 0.266 0.000 1.047 425 V CA 1.632 64.061 62.300 0.215 0.000 1.035 425 V CB -1.483 30.467 31.823 0.211 0.000 0.658 425 V HN 0.469 nan 8.190 nan 0.000 0.452 426 L N 0.952 122.272 121.223 0.161 0.000 2.010 426 L HA -0.261 4.079 4.340 0.000 0.000 0.219 426 L C 2.615 179.637 176.870 0.253 0.000 1.077 426 L CA 2.699 57.635 54.840 0.159 0.000 0.773 426 L CB -1.053 41.034 42.059 0.047 0.000 0.892 426 L HN 0.545 nan 8.230 nan 0.000 0.436 427 E N -0.813 119.504 120.200 0.195 0.000 2.072 427 E HA -0.274 4.077 4.350 0.000 0.000 0.191 427 E C 2.432 179.156 176.600 0.206 0.000 0.985 427 E CA 1.184 57.688 56.400 0.173 0.000 0.801 427 E CB -0.074 29.698 29.700 0.119 0.000 0.750 427 E HN 0.488 nan 8.360 nan 0.000 0.452 428 R N -0.520 120.125 120.500 0.240 0.000 2.075 428 R HA -0.149 4.191 4.340 0.000 0.000 0.232 428 R C 2.278 178.833 176.300 0.426 0.000 1.126 428 R CA 1.315 57.571 56.100 0.260 0.000 0.963 428 R CB -0.339 30.074 30.300 0.189 0.000 0.858 428 R HN 0.143 nan 8.270 nan 0.000 0.435 429 F N 0.567 120.750 119.950 0.389 0.000 2.051 429 F HA -0.193 4.334 4.527 0.000 0.000 0.296 429 F C 1.978 177.871 175.800 0.154 0.000 1.122 429 F CA 1.595 59.733 58.000 0.230 0.000 1.201 429 F CB -0.464 38.544 39.000 0.014 0.000 0.978 429 F HN -0.217 nan 8.300 nan 0.000 0.472 430 V N 0.232 120.368 119.914 0.370 0.000 2.546 430 V HA -0.317 3.803 4.120 0.000 0.000 0.254 430 V C 2.249 178.412 176.094 0.114 0.000 1.076 430 V CA 2.169 64.640 62.300 0.284 0.000 1.087 430 V CB -0.822 31.219 31.823 0.363 0.000 0.674 430 V HN 0.329 nan 8.190 nan 0.000 0.470 431 E N 0.270 120.536 120.200 0.110 0.000 2.046 431 E HA -0.147 4.203 4.350 0.000 0.000 0.190 431 E C 2.270 178.911 176.600 0.070 0.000 0.982 431 E CA 1.029 57.482 56.400 0.089 0.000 0.800 431 E CB -0.208 29.542 29.700 0.084 0.000 0.756 431 E HN 0.548 nan 8.360 nan 0.000 0.449 432 E N -0.282 119.921 120.200 0.004 0.000 2.204 432 E HA -0.166 4.184 4.350 0.000 0.000 0.195 432 E C 2.197 178.682 176.600 -0.191 0.000 0.990 432 E CA 0.844 57.204 56.400 -0.067 0.000 0.821 432 E CB -0.275 29.394 29.700 -0.052 0.000 0.750 432 E HN 0.355 nan 8.360 nan 0.000 0.477 433 C N 0.520 119.660 119.300 -0.267 0.000 2.455 433 C HA -0.147 4.313 4.460 0.000 0.000 0.281 433 C C 2.467 177.326 174.990 -0.219 0.000 1.237 433 C CA 0.610 59.460 59.018 -0.279 0.000 1.726 433 C CB -1.337 26.256 27.740 -0.244 0.000 2.068 433 C HN 0.453 nan 8.230 nan 0.000 0.466 434 F N 1.693 121.509 119.950 -0.223 0.000 2.087 434 F HA -0.292 4.235 4.527 -0.000 0.000 0.299 434 F C 2.539 178.230 175.800 -0.181 0.000 1.100 434 F CA 2.092 59.978 58.000 -0.191 0.000 1.226 434 F CB -0.489 38.439 39.000 -0.120 0.000 0.983 434 F HN 0.217 nan 8.300 nan 0.000 0.479 435 Q N 0.531 120.306 119.800 -0.041 0.000 2.112 435 Q HA -0.144 4.196 4.340 0.000 0.000 0.206 435 Q C 2.192 178.038 176.000 -0.257 0.000 0.987 435 Q CA 1.703 57.436 55.803 -0.116 0.000 0.858 435 Q CB -1.086 27.651 28.738 -0.003 0.000 0.905 435 Q HN 0.558 nan 8.270 nan 0.000 0.420 436 A N -1.092 121.556 122.820 -0.288 0.000 2.278 436 A HA 0.420 4.740 4.320 0.000 0.000 0.212 436 A C 1.279 178.552 177.584 -0.518 0.000 1.213 436 A CA 0.849 52.696 52.037 -0.315 0.000 0.840 436 A CB -0.139 18.706 19.000 -0.257 0.000 0.866 436 A HN 0.401 nan 8.150 nan 0.000 0.489 437 G N -0.184 108.244 108.800 -0.621 0.000 2.157 437 G HA2 -0.290 3.670 3.960 0.000 0.000 0.248 437 G HA3 -0.290 3.670 3.960 0.000 0.000 0.248 437 G C 0.822 175.070 174.900 -1.086 0.000 0.979 437 G CA 0.531 45.187 45.100 -0.740 0.000 0.650 437 G HN 1.228 nan 8.290 nan 0.000 0.529 438 I N -1.207 118.723 120.570 -1.067 0.000 3.708 438 I HA 0.545 4.715 4.170 0.000 0.000 0.302 438 I C 1.044 176.790 176.117 -0.618 0.000 1.255 438 I CA 0.071 60.577 61.300 -1.324 0.000 1.362 438 I CB 0.161 37.515 38.000 -1.077 0.000 1.100 438 I HN 0.365 nan 8.210 nan 0.000 0.434 439 I N 0.317 120.627 120.570 -0.433 0.000 2.797 439 I HA 0.606 4.776 4.170 0.000 0.000 0.307 439 I C 0.278 176.321 176.117 -0.122 0.000 1.033 439 I CA -0.785 60.353 61.300 -0.270 0.000 1.071 439 I CB 2.056 39.829 38.000 -0.378 0.000 1.255 439 I HN 0.108 nan 8.210 nan 0.000 0.445 440 S N 2.887 118.569 115.700 -0.031 0.000 2.608 440 S HA 0.242 4.712 4.470 0.000 0.000 0.261 440 S C 0.838 175.562 174.600 0.206 0.000 1.314 440 S CA -0.363 57.879 58.200 0.070 0.000 0.992 440 S CB 1.418 64.650 63.200 0.053 0.000 0.935 440 S HN 0.874 nan 8.310 nan 0.000 0.564 441 K N 0.343 120.911 120.400 0.280 0.000 2.032 441 K HA -0.187 4.133 4.320 0.000 0.000 0.209 441 K C 2.326 178.952 176.600 0.044 0.000 1.048 441 K CA 1.792 58.173 56.287 0.156 0.000 0.927 441 K CB -0.376 32.205 32.500 0.135 0.000 0.712 441 K HN 0.636 nan 8.250 nan 0.000 0.441 442 Q N 0.566 120.402 119.800 0.059 0.000 2.096 442 Q HA -0.191 4.149 4.340 0.000 0.000 0.208 442 Q C 1.986 178.025 176.000 0.064 0.000 0.993 442 Q CA 1.612 57.443 55.803 0.046 0.000 0.862 442 Q CB -0.250 28.517 28.738 0.049 0.000 0.915 442 Q HN 0.318 nan 8.270 nan 0.000 0.416 443 L N -0.003 121.263 121.223 0.072 0.000 2.179 443 L HA -0.065 4.275 4.340 0.000 0.000 0.208 443 L C 2.454 179.431 176.870 0.179 0.000 1.096 443 L CA 0.891 55.797 54.840 0.111 0.000 0.779 443 L CB -0.145 41.909 42.059 -0.007 0.000 0.922 443 L HN 0.263 nan 8.230 nan 0.000 0.443 444 R N 0.333 120.885 120.500 0.087 0.000 2.090 444 R HA -0.159 4.181 4.340 0.000 0.000 0.228 444 R C 1.245 177.541 176.300 -0.007 0.000 1.110 444 R CA 1.628 57.761 56.100 0.054 0.000 0.973 444 R CB -0.324 29.954 30.300 -0.037 0.000 0.869 444 R HN 0.351 nan 8.270 nan 0.000 0.440 445 D N 0.558 120.937 120.400 -0.036 0.000 2.317 445 D HA -0.076 4.564 4.640 0.000 0.000 0.211 445 D C 1.380 177.652 176.300 -0.047 0.000 0.966 445 D CA 0.394 54.356 54.000 -0.063 0.000 0.876 445 D CB 0.067 40.828 40.800 -0.065 0.000 0.927 445 D HN 0.178 nan 8.370 nan 0.000 0.519 446 L N 0.268 121.491 121.223 0.001 0.000 2.611 446 L HA 0.150 4.491 4.340 0.000 0.000 0.229 446 L C 0.228 176.889 176.870 -0.348 0.000 1.137 446 L CA -0.003 54.824 54.840 -0.022 0.000 0.901 446 L CB 0.261 42.413 42.059 0.155 0.000 1.098 446 L HN -0.055 nan 8.230 nan 0.000 0.456 447 C N 2.109 121.142 119.300 -0.446 0.000 2.566 447 C HA 0.336 4.796 4.460 0.000 0.000 0.393 447 C C -1.615 173.151 174.990 -0.373 0.000 1.309 447 C CA -1.839 56.716 59.018 -0.771 0.000 1.801 447 C CB -0.396 27.164 27.740 -0.299 0.000 2.493 447 C HN 0.269 nan 8.230 nan 0.000 0.575 448 P HA 0.055 nan 4.420 nan 0.000 0.263 448 P C -0.296 177.028 177.300 0.040 0.000 1.168 448 P CA 0.731 63.796 63.100 -0.058 0.000 0.759 448 P CB 0.447 32.189 31.700 0.070 0.000 0.782 449 S N 1.570 117.295 115.700 0.042 0.000 2.722 449 S HA 0.555 5.025 4.470 0.000 0.000 0.292 449 S C 0.342 174.953 174.600 0.017 0.000 1.135 449 S CA -0.828 57.397 58.200 0.042 0.000 1.003 449 S CB 0.921 64.118 63.200 -0.006 0.000 1.067 449 S HN 0.381 nan 8.310 nan 0.000 0.546 450 R N 0.000 120.486 120.500 -0.023 0.000 2.786 450 R HA 0.000 4.340 4.340 0.000 0.000 0.208 450 R CA 0.000 56.013 56.100 -0.144 0.000 0.921 450 R CB 0.000 30.215 30.300 -0.141 0.000 0.687 450 R HN 0.000 nan 8.270 nan 0.000 0.535