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 2gh8_1_C DATA FIRST_RESID 160 DATA SEQUENCE EIVTEEQGTV VQQQPAPAPT ALATLATAST GKSVEQEWMT FFSYHTSINW DATA SEQUENCE STVESQGKIL YSQALNPSIN PYLDHIAKLY STWSGGIDVR FTVSGSGVFG DATA SEQUENCE GKLAALLVPP GVEPIESVSM LQYPHVLFDA RQTEPVIFTI PDIRKTLFHS DATA SEQUENCE MDETDTTKLV IMVYNELINP YENGVENKTT CSITVETRPS ADFTFALLKP DATA SEQUENCE PGSLIKHGSI PSDLIPRNSA HWMGNRWWST ISGFSVQPRV FQSNRHFDFD DATA SEQUENCE STTTGWSTPY YVPIEIKIQG KVGSNNKWFH VIDTDKALVP GIPDGWPDTT DATA SEQUENCE IPDETKATNG NFSYGESYRA GSTTIKPNEN STHFKGTYIC GTLSTVEIPE DATA SEQUENCE NDEQQIKTEA EKKSQTMYVV TADFKDTIVK PQHKISPQKL VVYFDGPEKD DATA SEQUENCE LTMSATLSPL GYTLVDEQPV GSVSSRVVRI ATLPEAFTQG GNYPIFYVNK DATA SEQUENCE IKVGYFDRAT TNCYNSQILM TSQRLAEGNY NLPPDSLAVY RITDSSSQWF DATA SEQUENCE DIGINHDGFS YVGLSDLPND LSFPLTSTFM GVQLARVKLA SKVK 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 160 E HA 0.000 nan 4.350 nan 0.000 0.291 160 E C 0.000 176.601 176.600 0.002 0.000 1.382 160 E CA 0.000 56.401 56.400 0.002 0.000 0.976 160 E CB 0.000 29.701 29.700 0.002 0.000 0.812 161 I N 2.837 123.409 120.570 0.002 0.000 2.436 161 I HA 0.494 4.664 4.170 -0.000 0.000 0.289 161 I C -0.629 175.490 176.117 0.003 0.000 1.010 161 I CA -1.204 60.097 61.300 0.002 0.000 1.098 161 I CB 1.994 39.996 38.000 0.003 0.000 1.266 161 I HN 0.224 nan 8.210 nan 0.000 0.434 162 V N 5.520 125.436 119.914 0.002 0.000 2.370 162 V HA 0.321 4.441 4.120 -0.000 0.000 0.283 162 V C 0.462 176.557 176.094 0.003 0.000 1.023 162 V CA -0.407 61.894 62.300 0.003 0.000 0.857 162 V CB 1.609 33.433 31.823 0.002 0.000 0.985 162 V HN 0.845 nan 8.190 nan 0.000 0.443 163 T N 3.113 117.669 114.554 0.003 0.000 2.753 163 T HA 0.111 4.461 4.350 -0.000 0.000 0.309 163 T C 1.354 176.056 174.700 0.004 0.000 1.043 163 T CA -0.316 61.786 62.100 0.004 0.000 0.964 163 T CB 0.473 69.344 68.868 0.004 0.000 1.206 163 T HN 0.815 nan 8.240 nan 0.000 0.528 164 E N 0.385 120.588 120.200 0.005 0.000 2.347 164 E HA -0.096 4.254 4.350 -0.000 0.000 0.196 164 E C 0.882 177.485 176.600 0.005 0.000 1.008 164 E CA 0.988 57.391 56.400 0.005 0.000 0.852 164 E CB -0.021 29.683 29.700 0.006 0.000 0.783 164 E HN 0.741 nan 8.360 nan 0.000 0.505 165 E N 0.474 120.678 120.200 0.006 0.000 2.641 165 E HA 0.063 4.413 4.350 -0.000 0.000 0.224 165 E C -0.097 176.506 176.600 0.005 0.000 0.951 165 E CA -0.270 56.134 56.400 0.006 0.000 1.102 165 E CB 0.791 30.495 29.700 0.007 0.000 1.091 165 E HN 0.153 nan 8.360 nan 0.000 0.507 166 Q N 0.763 120.566 119.800 0.004 0.000 2.349 166 Q HA 0.273 4.613 4.340 -0.000 0.000 0.287 166 Q C -0.165 175.837 176.000 0.004 0.000 1.044 166 Q CA 0.688 56.493 55.803 0.004 0.000 0.918 166 Q CB 0.544 29.284 28.738 0.003 0.000 1.242 166 Q HN 0.223 nan 8.270 nan 0.000 0.405 167 G N 1.522 110.324 108.800 0.003 0.000 2.322 167 G HA2 0.022 3.982 3.960 -0.000 0.000 0.289 167 G HA3 0.022 3.982 3.960 -0.000 0.000 0.289 167 G C -1.165 173.737 174.900 0.003 0.000 1.687 167 G CA -0.866 44.236 45.100 0.003 0.000 0.944 167 G HN 0.482 nan 8.290 nan 0.000 0.718 168 T N 1.293 115.848 114.554 0.003 0.000 2.780 168 T HA 0.472 4.822 4.350 -0.000 0.000 0.294 168 T C 0.646 175.348 174.700 0.003 0.000 0.949 168 T CA -0.194 61.907 62.100 0.003 0.000 1.074 168 T CB 1.330 70.200 68.868 0.002 0.000 0.910 168 T HN 0.609 nan 8.240 nan 0.000 0.501 169 V N 5.127 125.043 119.914 0.003 0.000 2.461 169 V HA 0.302 4.422 4.120 -0.000 0.000 0.275 169 V C 0.252 176.348 176.094 0.003 0.000 1.047 169 V CA -0.537 61.765 62.300 0.003 0.000 0.955 169 V CB 1.346 33.171 31.823 0.003 0.000 0.988 169 V HN 0.629 nan 8.190 nan 0.000 0.471 170 V N 5.152 125.068 119.914 0.003 0.000 2.483 170 V HA 0.366 4.486 4.120 -0.000 0.000 0.295 170 V C 0.009 176.104 176.094 0.003 0.000 1.035 170 V CA -0.686 61.616 62.300 0.002 0.000 0.896 170 V CB 1.733 33.557 31.823 0.002 0.000 0.986 170 V HN 0.883 nan 8.190 nan 0.000 0.447 171 Q N 2.958 122.760 119.800 0.002 0.000 2.267 171 Q HA 0.343 4.683 4.340 -0.000 0.000 0.255 171 Q C -0.658 175.344 176.000 0.002 0.000 0.923 171 Q CA -0.559 55.246 55.803 0.002 0.000 0.925 171 Q CB 1.290 30.029 28.738 0.002 0.000 1.195 171 Q HN 0.566 nan 8.270 nan 0.000 0.417 172 Q N 1.896 121.698 119.800 0.002 0.000 2.259 172 Q HA -0.006 4.334 4.340 -0.000 0.000 0.249 172 Q C 0.413 176.414 176.000 0.002 0.000 0.914 172 Q CA -0.072 55.733 55.803 0.002 0.000 0.904 172 Q CB 1.674 30.414 28.738 0.003 0.000 1.213 172 Q HN 0.649 nan 8.270 nan 0.000 0.428 173 Q N 3.772 123.573 119.800 0.002 0.000 1.975 173 Q HA -0.081 4.259 4.340 -0.000 0.000 0.205 173 Q C -1.047 174.954 176.000 0.002 0.000 0.990 173 Q CA 1.641 57.445 55.803 0.002 0.000 0.845 173 Q CB -0.975 27.764 28.738 0.001 0.000 0.913 173 Q HN 0.468 nan 8.270 nan 0.000 0.420 174 P HA 0.287 nan 4.420 nan 0.000 0.230 174 P C -1.619 175.682 177.300 0.002 0.000 1.791 174 P CA 0.149 63.250 63.100 0.002 0.000 1.020 174 P CB 0.051 31.752 31.700 0.002 0.000 1.977 175 A N 3.348 126.170 122.820 0.002 0.000 2.374 175 A HA 0.749 5.069 4.320 -0.000 0.000 0.305 175 A C -2.102 175.484 177.584 0.002 0.000 1.053 175 A CA -1.065 50.974 52.037 0.003 0.000 0.726 175 A CB 1.220 20.222 19.000 0.003 0.000 1.229 175 A HN 0.265 nan 8.150 nan 0.000 0.431 176 P HA 0.650 nan 4.420 nan 0.000 0.284 176 P C -0.327 176.975 177.300 0.003 0.000 1.292 176 P CA -0.389 62.712 63.100 0.002 0.000 0.800 176 P CB 1.137 32.839 31.700 0.003 0.000 1.188 177 A N 1.669 124.490 122.820 0.002 0.000 2.350 177 A HA 0.341 4.661 4.320 -0.000 0.000 0.293 177 A C -0.897 176.689 177.584 0.003 0.000 1.231 177 A CA -1.138 50.900 52.037 0.002 0.000 0.883 177 A CB -0.383 18.617 19.000 0.002 0.000 1.133 177 A HN 0.457 nan 8.150 nan 0.000 0.533 178 P HA -0.237 nan 4.420 nan 0.000 0.215 178 P C 1.467 178.769 177.300 0.003 0.000 1.157 178 P CA 2.310 65.412 63.100 0.004 0.000 0.874 178 P CB -0.412 31.291 31.700 0.004 0.000 0.790 179 T N -0.767 113.789 114.554 0.002 0.000 2.721 179 T HA -0.219 4.131 4.350 -0.000 0.000 0.268 179 T C 2.085 176.786 174.700 0.001 0.000 1.038 179 T CA 1.764 63.865 62.100 0.002 0.000 1.145 179 T CB -1.246 67.623 68.868 0.001 0.000 0.858 179 T HN 0.173 nan 8.240 nan 0.000 0.459 180 A N 1.911 124.732 122.820 0.001 0.000 1.828 180 A HA 0.127 4.447 4.320 -0.000 0.000 0.215 180 A C 2.468 180.053 177.584 0.002 0.000 1.203 180 A CA 1.432 53.470 52.037 0.001 0.000 0.614 180 A CB -1.085 17.916 19.000 0.001 0.000 0.844 180 A HN 0.475 nan 8.150 nan 0.000 0.445 181 L N -0.616 120.608 121.223 0.002 0.000 2.079 181 L HA -0.254 4.085 4.340 -0.000 0.000 0.210 181 L C 3.113 179.985 176.870 0.003 0.000 1.081 181 L CA 1.017 55.858 54.840 0.003 0.000 0.752 181 L CB -0.614 41.447 42.059 0.004 0.000 0.896 181 L HN 0.506 nan 8.230 nan 0.000 0.433 182 A N 0.430 123.252 122.820 0.003 0.000 1.869 182 A HA -0.299 4.021 4.320 -0.000 0.000 0.218 182 A C 2.425 180.010 177.584 0.002 0.000 1.203 182 A CA 2.896 54.935 52.037 0.004 0.000 0.638 182 A CB -1.222 17.780 19.000 0.003 0.000 0.831 182 A HN 0.530 nan 8.150 nan 0.000 0.450 183 T N -1.001 113.553 114.554 0.001 0.000 2.788 183 T HA -0.055 4.295 4.350 -0.000 0.000 0.268 183 T C 1.826 176.525 174.700 -0.000 0.000 1.044 183 T CA 1.312 63.412 62.100 -0.001 0.000 1.139 183 T CB -0.588 68.279 68.868 -0.001 0.000 0.867 183 T HN 0.295 nan 8.240 nan 0.000 0.454 184 L N 0.855 122.078 121.223 0.001 0.000 2.081 184 L HA -0.130 4.210 4.340 -0.000 0.000 0.212 184 L C 3.215 180.086 176.870 0.001 0.000 1.080 184 L CA 1.367 56.208 54.840 0.001 0.000 0.754 184 L CB -0.810 41.250 42.059 0.001 0.000 0.893 184 L HN 0.408 nan 8.230 nan 0.000 0.433 185 A N -0.300 122.521 122.820 0.002 0.000 1.825 185 A HA -0.195 4.125 4.320 -0.000 0.000 0.214 185 A C 2.292 179.877 177.584 0.002 0.000 1.206 185 A CA 2.194 54.234 52.037 0.004 0.000 0.609 185 A CB -1.115 17.889 19.000 0.006 0.000 0.851 185 A HN 0.348 nan 8.150 nan 0.000 0.445 186 T N 0.722 115.277 114.554 0.001 0.000 2.714 186 T HA -0.213 4.137 4.350 -0.000 0.000 0.268 186 T C 2.034 176.731 174.700 -0.004 0.000 1.036 186 T CA 2.002 64.101 62.100 -0.002 0.000 1.148 186 T CB -0.520 68.346 68.868 -0.003 0.000 0.856 186 T HN 0.636 nan 8.240 nan 0.000 0.462 187 A N 1.473 124.291 122.820 -0.003 0.000 1.897 187 A HA -0.038 4.282 4.320 -0.000 0.000 0.215 187 A C 2.557 180.139 177.584 -0.004 0.000 1.181 187 A CA 1.842 53.877 52.037 -0.004 0.000 0.620 187 A CB -0.576 18.422 19.000 -0.003 0.000 0.821 187 A HN 0.617 nan 8.150 nan 0.000 0.443 188 S N -2.379 113.320 115.700 -0.002 0.000 2.478 188 S HA -0.038 4.432 4.470 -0.000 0.000 0.222 188 S C 1.734 176.333 174.600 -0.002 0.000 1.008 188 S CA 1.412 59.611 58.200 -0.002 0.000 0.928 188 S CB -0.448 62.751 63.200 -0.000 0.000 0.781 188 S HN 0.438 nan 8.310 nan 0.000 0.518 189 T N 0.379 114.932 114.554 -0.001 0.000 3.044 189 T HA 0.365 4.715 4.350 -0.000 0.000 0.255 189 T C 1.414 176.111 174.700 -0.005 0.000 1.073 189 T CA 1.156 63.256 62.100 -0.000 0.000 1.125 189 T CB -0.831 68.040 68.868 0.004 0.000 0.908 189 T HN 0.959 nan 8.240 nan 0.000 0.480 190 G N 1.691 110.487 108.800 -0.007 0.000 2.148 190 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 190 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 190 G C 0.117 175.009 174.900 -0.013 0.000 0.981 190 G CA 0.570 45.663 45.100 -0.011 0.000 0.670 190 G HN 0.719 nan 8.290 nan 0.000 0.528 191 K N 0.845 121.239 120.400 -0.010 0.000 2.511 191 K HA 0.445 4.765 4.320 -0.000 0.000 0.280 191 K C 1.218 177.806 176.600 -0.019 0.000 1.008 191 K CA 1.137 57.417 56.287 -0.012 0.000 1.050 191 K CB 0.756 33.253 32.500 -0.005 0.000 0.889 191 K HN 0.246 nan 8.250 nan 0.000 0.484 192 S N 2.404 118.087 115.700 -0.029 0.000 3.597 192 S HA 0.301 4.771 4.470 -0.000 0.000 0.206 192 S C -0.146 174.425 174.600 -0.049 0.000 0.948 192 S CA 0.054 58.233 58.200 -0.035 0.000 0.863 192 S CB 0.187 63.366 63.200 -0.036 0.000 1.015 192 S HN 0.280 nan 8.310 nan 0.000 0.616 193 V N 1.848 121.720 119.914 -0.070 0.000 3.267 193 V HA 0.572 4.692 4.120 -0.000 0.000 0.317 193 V C 1.109 177.127 176.094 -0.125 0.000 1.131 193 V CA -0.368 61.872 62.300 -0.099 0.000 1.031 193 V CB 1.497 33.243 31.823 -0.128 0.000 1.159 193 V HN 0.507 nan 8.190 nan 0.000 0.454 194 E N -0.064 120.035 120.200 -0.168 0.000 2.094 194 E HA 0.049 4.399 4.350 -0.000 0.000 0.193 194 E C 0.933 177.282 176.600 -0.418 0.000 0.950 194 E CA 0.581 56.865 56.400 -0.193 0.000 0.842 194 E CB 0.037 29.663 29.700 -0.125 0.000 0.816 194 E HN 0.633 nan 8.360 nan 0.000 0.465 195 Q N 1.942 121.380 119.800 -0.603 0.000 3.181 195 Q HA 0.051 4.391 4.340 -0.000 0.000 0.293 195 Q C 0.262 175.522 176.000 -1.233 0.000 1.406 195 Q CA -0.048 54.932 55.803 -1.371 0.000 1.026 195 Q CB 0.345 28.442 28.738 -1.068 0.000 1.630 195 Q HN 0.295 nan 8.270 nan 0.000 0.553 196 E N -0.173 119.560 120.200 -0.778 0.000 2.208 196 E HA -0.272 4.078 4.350 -0.000 0.000 0.202 196 E C 0.797 177.276 176.600 -0.202 0.000 1.014 196 E CA 1.561 57.787 56.400 -0.290 0.000 0.819 196 E CB -0.472 29.213 29.700 -0.024 0.000 0.735 196 E HN 0.803 nan 8.360 nan 0.000 0.469 197 W N 0.551 121.676 121.300 -0.292 0.000 2.632 197 W HA 0.037 4.697 4.660 -0.000 0.000 0.248 197 W C 1.817 177.875 176.519 -0.769 0.000 1.259 197 W CA 0.255 57.078 57.345 -0.869 0.000 1.288 197 W CB -0.413 28.531 29.460 -0.859 0.000 1.136 197 W HN -0.142 nan 8.180 nan 0.000 0.640 198 M N 1.173 120.441 119.600 -0.554 0.000 2.506 198 M HA 0.032 4.512 4.480 -0.000 0.000 0.260 198 M C 1.379 177.466 176.300 -0.355 0.000 1.104 198 M CA 1.636 56.696 55.300 -0.400 0.000 1.112 198 M CB -1.420 30.965 32.600 -0.358 0.000 1.401 198 M HN 0.255 nan 8.290 nan 0.000 0.473 199 T N -1.703 112.676 114.554 -0.292 0.000 3.223 199 T HA 0.372 4.722 4.350 -0.000 0.000 0.259 199 T C -0.185 174.521 174.700 0.011 0.000 1.015 199 T CA -0.547 61.476 62.100 -0.129 0.000 0.908 199 T CB -0.807 68.043 68.868 -0.030 0.000 1.054 199 T HN 0.218 nan 8.240 nan 0.000 0.567 200 F N -1.644 118.183 119.950 -0.205 0.000 2.708 200 F HA 0.661 5.188 4.527 -0.000 0.000 0.309 200 F C -1.744 173.966 175.800 -0.150 0.000 1.120 200 F CA -2.804 55.114 58.000 -0.138 0.000 0.978 200 F CB 0.390 39.362 39.000 -0.046 0.000 1.283 200 F HN -0.115 nan 8.300 nan 0.000 0.439 201 F N 2.116 122.150 119.950 0.140 0.000 2.456 201 F HA 0.546 5.073 4.527 -0.000 0.000 0.358 201 F C 0.561 176.494 175.800 0.222 0.000 1.095 201 F CA 0.089 58.127 58.000 0.063 0.000 1.216 201 F CB 1.449 40.470 39.000 0.035 0.000 1.125 201 F HN 0.576 nan 8.300 nan 0.000 0.549 202 S N 3.234 119.140 115.700 0.342 0.000 2.509 202 S HA 0.241 4.710 4.470 -0.000 0.000 0.297 202 S C -0.904 173.869 174.600 0.288 0.000 1.118 202 S CA -0.681 57.750 58.200 0.384 0.000 1.074 202 S CB 0.906 64.328 63.200 0.370 0.000 1.038 202 S HN 0.496 nan 8.310 nan 0.000 0.498 203 Y N 2.825 123.230 120.300 0.176 0.000 2.890 203 Y HA -0.108 4.442 4.550 -0.000 0.000 0.341 203 Y C 1.324 177.308 175.900 0.139 0.000 1.269 203 Y CA 1.206 59.373 58.100 0.112 0.000 1.517 203 Y CB 0.269 38.777 38.460 0.079 0.000 1.314 203 Y HN 0.936 nan 8.280 nan 0.000 0.622 204 H N 1.500 120.069 119.070 -0.834 0.000 2.162 204 H HA 0.246 4.802 4.556 -0.000 0.000 0.228 204 H C -0.217 174.614 175.328 -0.829 0.000 0.941 204 H CA 0.538 56.243 56.048 -0.572 0.000 1.213 204 H CB 0.938 30.488 29.762 -0.353 0.000 1.318 204 H HN 0.698 nan 8.280 nan 0.000 0.496 205 T N -0.606 113.298 114.554 -1.084 0.000 2.693 205 T HA 0.412 4.762 4.350 -0.000 0.000 0.304 205 T C -1.092 173.354 174.700 -0.424 0.000 1.471 205 T CA -0.467 61.204 62.100 -0.715 0.000 0.993 205 T CB 1.914 70.469 68.868 -0.523 0.000 1.554 205 T HN 0.423 nan 8.240 nan 0.000 0.496 206 S N -0.513 115.132 115.700 -0.092 0.000 2.599 206 S HA 0.837 5.307 4.470 -0.000 0.000 0.287 206 S C -1.181 173.441 174.600 0.037 0.000 1.105 206 S CA -1.012 57.198 58.200 0.016 0.000 0.899 206 S CB 1.243 64.536 63.200 0.155 0.000 1.100 206 S HN 0.848 nan 8.310 nan 0.000 0.482 207 I N 1.506 122.126 120.570 0.085 0.000 2.465 207 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 207 I C -0.559 175.671 176.117 0.188 0.000 1.014 207 I CA -0.621 60.760 61.300 0.135 0.000 1.093 207 I CB 1.943 40.038 38.000 0.157 0.000 1.267 207 I HN 0.693 nan 8.210 nan 0.000 0.431 208 N N 5.605 124.425 118.700 0.200 0.000 2.457 208 N HA 0.177 4.917 4.740 -0.000 0.000 0.250 208 N C -1.411 174.287 175.510 0.314 0.000 0.982 208 N CA -0.589 52.598 53.050 0.230 0.000 0.941 208 N CB 1.220 39.819 38.487 0.186 0.000 1.120 208 N HN 0.455 nan 8.380 nan 0.000 0.505 209 W N 4.642 126.004 121.300 0.103 0.000 2.311 209 W HA 0.290 4.950 4.660 -0.000 0.000 0.317 209 W C -0.035 176.517 176.519 0.056 0.000 1.065 209 W CA -1.308 56.086 57.345 0.082 0.000 1.364 209 W CB 0.076 29.588 29.460 0.086 0.000 1.233 209 W HN 0.303 nan 8.180 nan 0.000 0.409 210 S N 2.596 118.419 115.700 0.205 0.000 2.690 210 S HA 0.360 4.830 4.470 -0.000 0.000 0.291 210 S C 1.028 175.561 174.600 -0.111 0.000 1.138 210 S CA 0.061 58.252 58.200 -0.016 0.000 1.013 210 S CB 1.561 64.791 63.200 0.049 0.000 1.053 210 S HN 0.515 nan 8.310 nan 0.000 0.539 211 T N -0.695 113.744 114.554 -0.192 0.000 3.163 211 T HA 0.044 4.394 4.350 -0.000 0.000 0.260 211 T C 1.247 175.907 174.700 -0.066 0.000 1.156 211 T CA 0.564 62.550 62.100 -0.190 0.000 1.072 211 T CB -0.629 68.103 68.868 -0.228 0.000 0.937 211 T HN 0.426 nan 8.240 nan 0.000 0.528 212 V N 0.352 120.259 119.914 -0.011 0.000 2.825 212 V HA 0.130 4.250 4.120 -0.000 0.000 0.246 212 V C 1.054 177.180 176.094 0.052 0.000 1.068 212 V CA 0.288 62.597 62.300 0.015 0.000 1.088 212 V CB -0.319 31.516 31.823 0.020 0.000 0.733 212 V HN 0.541 nan 8.190 nan 0.000 0.468 213 E N 2.050 122.313 120.200 0.105 0.000 2.415 213 E HA 0.201 4.551 4.350 -0.000 0.000 0.260 213 E C 0.365 177.040 176.600 0.125 0.000 1.016 213 E CA 0.003 56.483 56.400 0.133 0.000 0.924 213 E CB 0.494 30.320 29.700 0.211 0.000 0.961 213 E HN 0.583 nan 8.360 nan 0.000 0.459 214 S N 2.666 118.411 115.700 0.074 0.000 2.693 214 S HA 0.074 4.544 4.470 -0.000 0.000 0.276 214 S C 0.164 174.787 174.600 0.039 0.000 1.192 214 S CA -1.083 57.147 58.200 0.051 0.000 0.994 214 S CB 1.232 64.445 63.200 0.021 0.000 1.012 214 S HN 0.624 nan 8.310 nan 0.000 0.550 215 Q N 0.071 119.878 119.800 0.011 0.000 2.320 215 Q HA 0.310 4.649 4.340 -0.000 0.000 0.311 215 Q C 1.139 177.122 176.000 -0.028 0.000 1.083 215 Q CA 1.281 57.069 55.803 -0.026 0.000 1.001 215 Q CB -0.584 28.107 28.738 -0.079 0.000 1.074 215 Q HN 1.284 nan 8.270 nan 0.000 0.379 216 G N 3.508 112.291 108.800 -0.028 0.000 2.436 216 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.204 216 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.204 216 G C -0.156 174.734 174.900 -0.016 0.000 1.026 216 G CA -0.066 45.017 45.100 -0.028 0.000 0.658 216 G HN 0.679 nan 8.290 nan 0.000 0.499 217 K N 2.062 122.462 120.400 0.000 0.000 2.491 217 K HA 0.375 4.694 4.320 -0.000 0.000 0.279 217 K C 0.374 176.975 176.600 0.001 0.000 1.026 217 K CA 0.079 56.375 56.287 0.015 0.000 1.070 217 K CB -0.123 32.403 32.500 0.043 0.000 0.887 217 K HN 0.343 nan 8.250 nan 0.000 0.481 218 I N 7.205 127.783 120.570 0.013 0.000 2.325 218 I HA 0.037 4.207 4.170 -0.000 0.000 0.291 218 I C 0.722 176.865 176.117 0.043 0.000 1.019 218 I CA -0.298 61.008 61.300 0.010 0.000 1.302 218 I CB 0.756 38.757 38.000 0.002 0.000 1.401 218 I HN 0.614 nan 8.210 nan 0.000 0.485 219 L N 6.878 128.131 121.223 0.049 0.000 2.616 219 L HA 0.234 4.574 4.340 -0.000 0.000 0.229 219 L C -0.384 176.608 176.870 0.204 0.000 1.110 219 L CA -0.029 54.871 54.840 0.100 0.000 0.884 219 L CB -0.054 42.032 42.059 0.045 0.000 1.115 219 L HN 0.541 nan 8.230 nan 0.000 0.481 220 Y N -0.279 120.034 120.300 0.022 0.000 2.409 220 Y HA 0.388 4.938 4.550 -0.000 0.000 0.321 220 Y C -1.189 174.731 175.900 0.034 0.000 1.209 220 Y CA -0.967 57.160 58.100 0.045 0.000 1.086 220 Y CB 1.691 40.241 38.460 0.151 0.000 1.320 220 Y HN -0.212 nan 8.280 nan 0.000 0.440 221 S N 5.302 120.669 115.700 -0.554 0.000 2.423 221 S HA 0.389 4.859 4.470 -0.000 0.000 0.213 221 S C -1.902 172.367 174.600 -0.552 0.000 1.131 221 S CA -0.466 57.490 58.200 -0.406 0.000 1.155 221 S CB 0.625 63.704 63.200 -0.202 0.000 1.202 221 S HN 0.739 nan 8.310 nan 0.000 0.441 222 Q N 2.945 122.387 119.800 -0.597 0.000 2.309 222 Q HA 0.848 5.188 4.340 -0.000 0.000 0.264 222 Q C -0.602 175.331 176.000 -0.111 0.000 1.008 222 Q CA -0.405 55.193 55.803 -0.342 0.000 0.853 222 Q CB 1.922 30.537 28.738 -0.206 0.000 1.314 222 Q HN 0.806 nan 8.270 nan 0.000 0.448 223 A N 2.940 125.713 122.820 -0.078 0.000 2.312 223 A HA 0.611 4.931 4.320 -0.000 0.000 0.328 223 A C -1.152 176.441 177.584 0.015 0.000 1.158 223 A CA -0.730 51.297 52.037 -0.016 0.000 0.821 223 A CB 0.595 19.582 19.000 -0.021 0.000 1.170 223 A HN 0.813 nan 8.150 nan 0.000 0.490 224 L N 1.798 123.065 121.223 0.073 0.000 2.455 224 L HA 0.401 4.741 4.340 -0.000 0.000 0.272 224 L C -0.016 176.886 176.870 0.054 0.000 1.174 224 L CA 0.935 55.837 54.840 0.104 0.000 0.869 224 L CB -0.064 42.130 42.059 0.226 0.000 1.130 224 L HN 0.867 nan 8.230 nan 0.000 0.474 225 N N 3.792 122.421 118.700 -0.119 0.000 3.186 225 N HA 0.256 4.996 4.740 -0.000 0.000 0.230 225 N C -2.354 172.905 175.510 -0.420 0.000 1.062 225 N CA -0.664 52.172 53.050 -0.357 0.000 1.084 225 N CB 1.497 39.889 38.487 -0.159 0.000 1.662 225 N HN 0.297 nan 8.380 nan 0.000 0.627 226 P HA -0.264 nan 4.420 nan 0.000 0.219 226 P C 1.026 178.203 177.300 -0.205 0.000 1.145 226 P CA 1.603 64.512 63.100 -0.318 0.000 0.813 226 P CB 0.070 31.752 31.700 -0.031 0.000 0.771 227 S N -0.398 115.198 115.700 -0.172 0.000 2.419 227 S HA -0.141 4.329 4.470 -0.000 0.000 0.233 227 S C 2.053 176.589 174.600 -0.106 0.000 1.016 227 S CA 0.780 58.927 58.200 -0.089 0.000 0.974 227 S CB -1.583 61.608 63.200 -0.016 0.000 0.786 227 S HN 0.121 nan 8.310 nan 0.000 0.492 228 I N 1.859 122.324 120.570 -0.175 0.000 2.315 228 I HA -0.120 4.049 4.170 -0.000 0.000 0.251 228 I C 1.285 177.255 176.117 -0.245 0.000 1.125 228 I CA 0.923 62.063 61.300 -0.265 0.000 1.392 228 I CB -0.456 37.310 38.000 -0.389 0.000 1.065 228 I HN 0.377 nan 8.210 nan 0.000 0.424 229 N N 1.627 120.201 118.700 -0.211 0.000 2.437 229 N HA 0.121 4.860 4.740 -0.000 0.000 0.259 229 N C -1.703 173.724 175.510 -0.139 0.000 0.983 229 N CA -1.903 51.053 53.050 -0.157 0.000 0.937 229 N CB 1.723 40.096 38.487 -0.191 0.000 1.122 229 N HN -0.106 nan 8.380 nan 0.000 0.499 230 P HA -0.202 nan 4.420 nan 0.000 0.217 230 P C 0.728 177.785 177.300 -0.405 0.000 1.151 230 P CA 1.543 64.482 63.100 -0.268 0.000 0.849 230 P CB 0.170 31.667 31.700 -0.337 0.000 0.787 231 Y N -0.084 120.083 120.300 -0.222 0.000 2.130 231 Y HA -0.072 4.478 4.550 -0.000 0.000 0.287 231 Y C 2.941 178.597 175.900 -0.407 0.000 1.124 231 Y CA 0.862 58.682 58.100 -0.467 0.000 1.118 231 Y CB -1.372 36.611 38.460 -0.795 0.000 0.994 231 Y HN -0.252 nan 8.280 nan 0.000 0.497 232 L N -0.055 121.071 121.223 -0.162 0.000 2.043 232 L HA -0.295 4.044 4.340 -0.000 0.000 0.212 232 L C 2.051 178.999 176.870 0.130 0.000 1.075 232 L CA 1.932 56.785 54.840 0.021 0.000 0.752 232 L CB -0.625 41.325 42.059 -0.181 0.000 0.891 232 L HN 0.263 nan 8.230 nan 0.000 0.432 233 D N -1.044 119.348 120.400 -0.013 0.000 2.149 233 D HA -0.267 4.373 4.640 -0.000 0.000 0.198 233 D C 2.190 178.478 176.300 -0.020 0.000 0.990 233 D CA 1.223 55.211 54.000 -0.019 0.000 0.839 233 D CB 0.038 40.810 40.800 -0.046 0.000 0.948 233 D HN 0.332 nan 8.370 nan 0.000 0.460 234 H N -0.273 118.717 119.070 -0.134 0.000 2.333 234 H HA -0.058 4.497 4.556 -0.000 0.000 0.302 234 H C 1.933 177.201 175.328 -0.100 0.000 1.075 234 H CA 0.996 56.965 56.048 -0.133 0.000 1.348 234 H CB 0.149 29.803 29.762 -0.180 0.000 1.393 234 H HN 0.143 nan 8.280 nan 0.000 0.509 235 I N 1.447 121.979 120.570 -0.064 0.000 2.286 235 I HA -0.170 4.000 4.170 -0.000 0.000 0.248 235 I C 2.892 178.874 176.117 -0.226 0.000 1.115 235 I CA 1.062 62.354 61.300 -0.014 0.000 1.392 235 I CB -1.679 36.531 38.000 0.351 0.000 1.065 235 I HN 0.215 nan 8.210 nan 0.000 0.418 236 A N 0.931 123.473 122.820 -0.464 0.000 2.084 236 A HA -0.230 4.090 4.320 -0.000 0.000 0.221 236 A C 2.262 179.589 177.584 -0.428 0.000 1.161 236 A CA 1.493 52.977 52.037 -0.922 0.000 0.653 236 A CB -0.627 18.043 19.000 -0.549 0.000 0.802 236 A HN 0.412 nan 8.150 nan 0.000 0.457 237 K N -0.530 119.680 120.400 -0.317 0.000 2.283 237 K HA 0.056 4.376 4.320 -0.000 0.000 0.202 237 K C 1.455 177.905 176.600 -0.249 0.000 1.048 237 K CA 0.943 57.080 56.287 -0.250 0.000 0.948 237 K CB -0.211 32.131 32.500 -0.263 0.000 0.742 237 K HN 0.527 nan 8.250 nan 0.000 0.458 238 L N -0.488 120.546 121.223 -0.316 0.000 2.270 238 L HA 0.010 4.350 4.340 -0.000 0.000 0.210 238 L C 0.686 177.293 176.870 -0.438 0.000 1.104 238 L CA 0.404 55.004 54.840 -0.400 0.000 0.804 238 L CB -0.140 41.583 42.059 -0.559 0.000 0.937 238 L HN 0.065 nan 8.230 nan 0.000 0.450 239 Y N -0.731 119.433 120.300 -0.228 0.000 2.496 239 Y HA 0.170 4.720 4.550 -0.000 0.000 0.325 239 Y C 1.415 177.244 175.900 -0.118 0.000 1.271 239 Y CA -0.234 57.769 58.100 -0.162 0.000 1.368 239 Y CB 1.013 39.372 38.460 -0.168 0.000 1.415 239 Y HN -0.149 nan 8.280 nan 0.000 0.527 240 S N -2.381 113.407 115.700 0.147 0.000 2.787 240 S HA 0.341 4.811 4.470 -0.000 0.000 0.255 240 S C -0.250 174.424 174.600 0.123 0.000 1.051 240 S CA -0.195 58.065 58.200 0.100 0.000 1.124 240 S CB 0.133 63.368 63.200 0.058 0.000 1.104 240 S HN 0.524 nan 8.310 nan 0.000 0.623 241 T N 3.084 117.717 114.554 0.131 0.000 2.916 241 T HA 0.653 5.003 4.350 -0.000 0.000 0.305 241 T C -1.672 173.206 174.700 0.296 0.000 1.119 241 T CA -0.787 61.355 62.100 0.070 0.000 1.008 241 T CB 1.933 70.573 68.868 -0.381 0.000 1.129 241 T HN 0.600 nan 8.240 nan 0.000 0.480 242 W N 0.764 122.144 121.300 0.133 0.000 3.137 242 W HA 0.751 5.411 4.660 -0.000 0.000 0.324 242 W C -1.549 174.961 176.519 -0.016 0.000 1.253 242 W CA -1.117 56.260 57.345 0.053 0.000 1.183 242 W CB 0.780 30.385 29.460 0.242 0.000 1.424 242 W HN 0.933 nan 8.180 nan 0.000 0.566 243 S N 1.115 116.734 115.700 -0.135 0.000 2.586 243 S HA 0.761 5.231 4.470 -0.000 0.000 0.277 243 S C -0.577 173.890 174.600 -0.222 0.000 1.131 243 S CA -0.014 58.033 58.200 -0.256 0.000 0.848 243 S CB 1.092 64.145 63.200 -0.244 0.000 1.091 243 S HN 2.453 nan 8.310 nan 0.000 0.453 244 G N -0.149 108.650 108.800 -0.000 0.000 2.381 244 G HA2 0.489 4.449 3.960 -0.000 0.000 0.672 244 G HA3 0.489 4.449 3.960 -0.000 0.000 0.672 244 G C -0.083 175.037 174.900 0.367 0.000 1.324 244 G CA -0.056 45.103 45.100 0.097 0.000 0.975 244 G HN 1.710 nan 8.290 nan 0.000 0.593 245 G N -1.435 107.566 108.800 0.334 0.000 2.671 245 G HA2 0.832 4.792 3.960 -0.000 0.000 0.275 245 G HA3 0.832 4.792 3.960 -0.000 0.000 0.275 245 G C -0.518 174.565 174.900 0.305 0.000 1.368 245 G CA -0.736 44.558 45.100 0.324 0.000 1.044 245 G HN 1.165 nan 8.290 nan 0.000 0.543 246 I N 0.169 120.840 120.570 0.169 0.000 2.680 246 I HA 0.186 4.356 4.170 -0.000 0.000 0.291 246 I C -1.507 174.660 176.117 0.084 0.000 1.244 246 I CA -0.822 60.505 61.300 0.046 0.000 1.042 246 I CB 2.575 40.544 38.000 -0.053 0.000 1.277 246 I HN 0.311 nan 8.210 nan 0.000 0.423 247 D N 5.618 126.062 120.400 0.073 0.000 2.302 247 D HA 0.430 5.070 4.640 -0.000 0.000 0.248 247 D C -0.490 175.969 176.300 0.265 0.000 1.094 247 D CA -0.063 54.045 54.000 0.179 0.000 0.897 247 D CB 2.436 43.347 40.800 0.185 0.000 1.200 247 D HN 0.018 nan 8.370 nan 0.000 0.429 248 V N 2.120 122.182 119.914 0.246 0.000 2.588 248 V HA 0.380 4.500 4.120 -0.000 0.000 0.304 248 V C 0.076 176.111 176.094 -0.098 0.000 1.042 248 V CA -0.915 61.442 62.300 0.094 0.000 0.877 248 V CB 2.199 34.110 31.823 0.147 0.000 0.996 248 V HN 0.387 nan 8.190 nan 0.000 0.425 249 R N 3.420 123.609 120.500 -0.519 0.000 2.387 249 R HA 0.638 4.978 4.340 -0.000 0.000 0.314 249 R C -1.792 174.141 176.300 -0.612 0.000 0.958 249 R CA -0.442 55.241 56.100 -0.695 0.000 0.846 249 R CB 0.991 30.425 30.300 -1.444 0.000 1.147 249 R HN 0.524 nan 8.270 nan 0.000 0.447 250 F N 1.888 121.593 119.950 -0.409 0.000 2.436 250 F HA 0.356 4.883 4.527 -0.000 0.000 0.340 250 F C 0.105 175.755 175.800 -0.250 0.000 1.113 250 F CA -0.466 57.355 58.000 -0.297 0.000 1.022 250 F CB 2.486 41.310 39.000 -0.295 0.000 1.128 250 F HN 0.328 nan 8.300 nan 0.000 0.466 251 T N 3.405 117.949 114.554 -0.016 0.000 2.864 251 T HA 0.485 4.835 4.350 -0.000 0.000 0.310 251 T C -0.457 174.302 174.700 0.098 0.000 1.040 251 T CA -0.558 61.544 62.100 0.003 0.000 0.977 251 T CB 0.884 69.732 68.868 -0.033 0.000 0.976 251 T HN 0.205 nan 8.240 nan 0.000 0.459 252 V N 3.583 123.586 119.914 0.149 0.000 2.481 252 V HA 0.668 4.788 4.120 -0.000 0.000 0.286 252 V C 0.268 176.459 176.094 0.162 0.000 1.042 252 V CA -0.749 61.687 62.300 0.227 0.000 0.928 252 V CB 1.584 33.612 31.823 0.342 0.000 0.986 252 V HN 1.019 nan 8.190 nan 0.000 0.462 253 S N 2.255 118.049 115.700 0.157 0.000 2.620 253 S HA 0.751 5.221 4.470 -0.000 0.000 0.244 253 S C -0.238 174.404 174.600 0.071 0.000 1.192 253 S CA -0.361 57.892 58.200 0.089 0.000 1.148 253 S CB 1.181 64.416 63.200 0.059 0.000 1.106 253 S HN 1.098 nan 8.310 nan 0.000 0.474 254 G N 0.680 109.495 108.800 0.025 0.000 2.714 254 G HA2 0.667 4.627 3.960 -0.000 0.000 0.292 254 G HA3 0.667 4.627 3.960 -0.000 0.000 0.292 254 G C -0.729 173.930 174.900 -0.401 0.000 1.308 254 G CA -0.851 44.177 45.100 -0.120 0.000 0.964 254 G HN 0.668 nan 8.290 nan 0.000 0.484 255 S N -1.316 113.761 115.700 -1.038 0.000 2.576 255 S HA 0.381 4.850 4.470 -0.000 0.000 0.276 255 S C 1.782 176.098 174.600 -0.473 0.000 1.339 255 S CA 0.363 58.082 58.200 -0.802 0.000 1.039 255 S CB 0.825 63.381 63.200 -1.074 0.000 0.902 255 S HN 1.043 nan 8.310 nan 0.000 0.516 256 G N 2.380 111.047 108.800 -0.221 0.000 2.509 256 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.218 256 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.218 256 G C 1.086 175.973 174.900 -0.023 0.000 1.124 256 G CA 0.695 45.745 45.100 -0.083 0.000 0.776 256 G HN 0.637 nan 8.290 nan 0.000 0.547 257 V N 0.608 120.503 119.914 -0.033 0.000 3.041 257 V HA 0.143 4.263 4.120 -0.000 0.000 0.260 257 V C 1.517 177.769 176.094 0.263 0.000 1.105 257 V CA 0.172 62.543 62.300 0.118 0.000 1.125 257 V CB -0.723 31.220 31.823 0.201 0.000 0.730 257 V HN 0.295 nan 8.190 nan 0.000 0.479 258 F N 0.305 120.266 119.950 0.018 0.000 2.456 258 F HA 0.474 5.001 4.527 -0.000 0.000 0.306 258 F C 1.085 176.875 175.800 -0.016 0.000 1.278 258 F CA 0.216 58.203 58.000 -0.023 0.000 1.264 258 F CB 0.368 39.321 39.000 -0.079 0.000 1.253 258 F HN 0.195 nan 8.300 nan 0.000 0.554 259 G N -0.780 108.120 108.800 0.166 0.000 2.742 259 G HA2 0.546 4.506 3.960 -0.000 0.000 0.296 259 G HA3 0.546 4.506 3.960 -0.000 0.000 0.296 259 G C -1.204 173.717 174.900 0.035 0.000 1.436 259 G CA -0.142 45.013 45.100 0.093 0.000 0.928 259 G HN 1.007 nan 8.290 nan 0.000 0.520 260 G N -0.294 108.586 108.800 0.133 0.000 2.317 260 G HA2 0.472 4.432 3.960 -0.000 0.000 0.445 260 G HA3 0.472 4.432 3.960 -0.000 0.000 0.445 260 G C -1.548 173.610 174.900 0.431 0.000 1.486 260 G CA -0.949 44.302 45.100 0.251 0.000 0.991 260 G HN 0.661 nan 8.290 nan 0.000 0.660 261 K N -0.214 120.452 120.400 0.444 0.000 2.498 261 K HA 0.667 4.987 4.320 -0.000 0.000 0.254 261 K C -1.033 175.500 176.600 -0.112 0.000 0.933 261 K CA -0.868 55.527 56.287 0.180 0.000 0.806 261 K CB 2.345 34.944 32.500 0.165 0.000 1.301 261 K HN 0.299 nan 8.250 nan 0.000 0.432 262 L N 1.469 122.327 121.223 -0.609 0.000 2.334 262 L HA 0.739 5.079 4.340 -0.000 0.000 0.270 262 L C -0.447 176.079 176.870 -0.573 0.000 1.018 262 L CA -0.500 53.856 54.840 -0.806 0.000 0.811 262 L CB 1.652 42.903 42.059 -1.347 0.000 1.271 262 L HN 0.833 nan 8.230 nan 0.000 0.443 263 A N 1.188 123.821 122.820 -0.311 0.000 2.365 263 A HA 0.901 5.221 4.320 -0.000 0.000 0.318 263 A C -0.949 176.581 177.584 -0.090 0.000 1.091 263 A CA -0.389 51.572 52.037 -0.127 0.000 0.763 263 A CB 1.393 20.408 19.000 0.026 0.000 1.248 263 A HN 0.764 nan 8.150 nan 0.000 0.442 264 A N 2.038 124.806 122.820 -0.086 0.000 2.287 264 A HA 0.696 5.016 4.320 -0.000 0.000 0.317 264 A C -0.969 176.516 177.584 -0.165 0.000 1.220 264 A CA -0.268 51.609 52.037 -0.266 0.000 0.835 264 A CB 0.202 18.723 19.000 -0.800 0.000 1.180 264 A HN 0.698 nan 8.150 nan 0.000 0.500 265 L N 1.614 122.781 121.223 -0.094 0.000 2.322 265 L HA 0.648 4.988 4.340 -0.000 0.000 0.269 265 L C -0.588 176.291 176.870 0.015 0.000 1.012 265 L CA -0.471 54.387 54.840 0.030 0.000 0.815 265 L CB 1.752 43.815 42.059 0.006 0.000 1.295 265 L HN 0.603 nan 8.230 nan 0.000 0.438 266 L N 1.924 123.233 121.223 0.143 0.000 2.388 266 L HA 0.511 4.851 4.340 -0.000 0.000 0.267 266 L C -0.866 176.088 176.870 0.140 0.000 0.995 266 L CA -0.142 54.768 54.840 0.117 0.000 0.864 266 L CB 1.548 43.681 42.059 0.123 0.000 1.216 266 L HN 0.241 nan 8.230 nan 0.000 0.430 267 V N 6.371 126.287 119.914 0.003 0.000 2.498 267 V HA 0.377 4.497 4.120 -0.000 0.000 0.279 267 V C -1.858 174.247 176.094 0.018 0.000 1.048 267 V CA -1.475 60.782 62.300 -0.072 0.000 0.967 267 V CB 0.983 32.722 31.823 -0.139 0.000 0.988 267 V HN 0.575 nan 8.190 nan 0.000 0.473 268 P HA 0.195 nan 4.420 nan 0.000 0.271 268 P C -2.576 174.744 177.300 0.034 0.000 1.233 268 P CA -1.070 62.068 63.100 0.063 0.000 0.789 268 P CB -0.170 31.577 31.700 0.077 0.000 0.951 269 P HA 0.121 nan 4.420 nan 0.000 0.277 269 P C 0.455 177.768 177.300 0.022 0.000 1.240 269 P CA 0.205 63.327 63.100 0.037 0.000 0.798 269 P CB 0.490 32.224 31.700 0.056 0.000 0.979 270 G N 0.328 109.136 108.800 0.014 0.000 2.132 270 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.234 270 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.234 270 G C -0.254 174.643 174.900 -0.006 0.000 0.989 270 G CA 0.113 45.216 45.100 0.005 0.000 0.676 270 G HN 0.660 nan 8.290 nan 0.000 0.522 271 V N -2.255 117.651 119.914 -0.014 0.000 2.610 271 V HA 0.744 4.864 4.120 -0.000 0.000 0.298 271 V C -0.434 175.633 176.094 -0.045 0.000 1.067 271 V CA -1.297 60.985 62.300 -0.030 0.000 0.894 271 V CB 1.810 33.613 31.823 -0.034 0.000 1.015 271 V HN 0.318 nan 8.190 nan 0.000 0.432 272 E N 6.794 126.966 120.200 -0.046 0.000 2.152 272 E HA 0.539 4.888 4.350 -0.000 0.000 0.285 272 E C -2.083 174.476 176.600 -0.068 0.000 1.043 272 E CA -1.538 54.830 56.400 -0.053 0.000 0.839 272 E CB 1.165 30.838 29.700 -0.045 0.000 1.069 272 E HN 0.725 nan 8.360 nan 0.000 0.399 273 P HA 0.173 nan 4.420 nan 0.000 0.275 273 P C -0.769 176.486 177.300 -0.075 0.000 1.228 273 P CA -0.422 62.618 63.100 -0.100 0.000 0.786 273 P CB 0.931 32.559 31.700 -0.121 0.000 0.927 274 I N 0.942 121.469 120.570 -0.071 0.000 2.607 274 I HA 0.207 4.377 4.170 -0.000 0.000 0.305 274 I C 0.470 176.558 176.117 -0.048 0.000 0.995 274 I CA -1.127 60.143 61.300 -0.050 0.000 1.148 274 I CB 1.483 39.457 38.000 -0.043 0.000 1.323 274 I HN 0.386 nan 8.210 nan 0.000 0.461 275 E N 4.312 124.493 120.200 -0.031 0.000 2.052 275 E HA 0.464 4.814 4.350 -0.000 0.000 0.283 275 E C -1.193 175.392 176.600 -0.025 0.000 1.071 275 E CA 0.044 56.428 56.400 -0.025 0.000 0.851 275 E CB 0.463 30.158 29.700 -0.007 0.000 1.066 275 E HN 0.525 nan 8.360 nan 0.000 0.396 276 S N 2.556 118.236 115.700 -0.034 0.000 2.586 276 S HA 0.073 4.543 4.470 -0.000 0.000 0.277 276 S C 0.578 175.153 174.600 -0.041 0.000 1.131 276 S CA -0.673 57.508 58.200 -0.032 0.000 0.848 276 S CB 1.102 64.284 63.200 -0.030 0.000 1.091 276 S HN 0.237 nan 8.310 nan 0.000 0.453 277 V N 3.481 123.371 119.914 -0.041 0.000 2.380 277 V HA -0.174 3.946 4.120 -0.000 0.000 0.251 277 V C 2.658 178.722 176.094 -0.051 0.000 1.063 277 V CA 2.583 64.852 62.300 -0.052 0.000 1.055 277 V CB -1.432 30.359 31.823 -0.054 0.000 0.657 277 V HN 1.017 nan 8.190 nan 0.000 0.455 278 S N -0.291 115.386 115.700 -0.039 0.000 2.461 278 S HA -0.259 4.211 4.470 -0.000 0.000 0.246 278 S C 1.811 176.390 174.600 -0.034 0.000 1.007 278 S CA 1.649 59.832 58.200 -0.029 0.000 0.976 278 S CB -0.550 62.637 63.200 -0.022 0.000 0.763 278 S HN 0.498 nan 8.310 nan 0.000 0.508 279 M N 0.838 120.404 119.600 -0.056 0.000 2.296 279 M HA 0.119 4.599 4.480 -0.000 0.000 0.265 279 M C 1.804 178.061 176.300 -0.071 0.000 1.064 279 M CA 1.026 56.279 55.300 -0.078 0.000 1.109 279 M CB -0.978 31.564 32.600 -0.096 0.000 1.396 279 M HN 0.390 nan 8.290 nan 0.000 0.430 280 L N -0.113 121.046 121.223 -0.106 0.000 2.622 280 L HA -0.107 4.233 4.340 -0.000 0.000 0.233 280 L C 0.942 177.713 176.870 -0.165 0.000 1.156 280 L CA 0.330 55.023 54.840 -0.245 0.000 0.866 280 L CB -0.352 41.583 42.059 -0.206 0.000 0.980 280 L HN 0.347 nan 8.230 nan 0.000 0.448 281 Q N -0.168 119.624 119.800 -0.015 0.000 2.620 281 Q HA 0.153 4.493 4.340 -0.000 0.000 0.333 281 Q C -1.070 175.016 176.000 0.145 0.000 1.017 281 Q CA -0.059 55.775 55.803 0.052 0.000 0.962 281 Q CB 0.104 28.868 28.738 0.043 0.000 1.297 281 Q HN 0.265 nan 8.270 nan 0.000 0.419 282 Y N 0.427 120.720 120.300 -0.011 0.000 2.552 282 Y HA 0.321 4.871 4.550 -0.000 0.000 0.337 282 Y C -2.631 173.357 175.900 0.148 0.000 1.094 282 Y CA -2.493 55.628 58.100 0.034 0.000 1.028 282 Y CB 1.824 40.281 38.460 -0.004 0.000 1.321 282 Y HN 0.035 nan 8.280 nan 0.000 0.456 283 P HA 0.058 nan 4.420 nan 0.000 0.261 283 P C -1.326 176.080 177.300 0.176 0.000 1.173 283 P CA 1.065 64.129 63.100 -0.060 0.000 0.760 283 P CB 0.255 31.782 31.700 -0.288 0.000 0.783 284 H N 0.195 119.245 119.070 -0.033 0.000 3.046 284 H HA 0.468 5.023 4.556 -0.000 0.000 0.361 284 H C -1.565 173.719 175.328 -0.073 0.000 1.235 284 H CA -1.104 54.927 56.048 -0.028 0.000 1.146 284 H CB 0.558 30.322 29.762 0.002 0.000 1.859 284 H HN 0.077 nan 8.280 nan 0.000 0.548 285 V N 2.665 122.515 119.914 -0.106 0.000 2.547 285 V HA 0.374 4.494 4.120 -0.000 0.000 0.299 285 V C 0.291 176.361 176.094 -0.041 0.000 1.040 285 V CA -0.765 61.477 62.300 -0.097 0.000 0.913 285 V CB 1.620 33.449 31.823 0.010 0.000 0.992 285 V HN 0.551 nan 8.190 nan 0.000 0.449 286 L N 5.038 126.229 121.223 -0.054 0.000 2.334 286 L HA 0.722 5.062 4.340 -0.000 0.000 0.273 286 L C -0.900 176.071 176.870 0.168 0.000 1.013 286 L CA -0.521 54.279 54.840 -0.067 0.000 0.816 286 L CB 1.699 43.597 42.059 -0.269 0.000 1.278 286 L HN 0.739 nan 8.230 nan 0.000 0.431 287 F N -1.242 118.691 119.950 -0.029 0.000 2.574 287 F HA 0.486 5.013 4.527 -0.000 0.000 0.313 287 F C -0.528 175.315 175.800 0.072 0.000 1.130 287 F CA -1.019 56.996 58.000 0.025 0.000 0.936 287 F CB 1.073 40.097 39.000 0.039 0.000 1.219 287 F HN 0.370 nan 8.300 nan 0.000 0.445 288 D N 2.010 122.515 120.400 0.174 0.000 2.344 288 D HA 0.280 4.920 4.640 -0.000 0.000 0.244 288 D C 1.077 177.546 176.300 0.281 0.000 1.134 288 D CA 0.456 54.564 54.000 0.180 0.000 0.930 288 D CB 2.171 43.066 40.800 0.159 0.000 1.175 288 D HN 0.816 nan 8.370 nan 0.000 0.437 289 A N 3.320 126.349 122.820 0.347 0.000 1.972 289 A HA -0.185 4.135 4.320 -0.000 0.000 0.219 289 A C 1.735 179.479 177.584 0.268 0.000 1.169 289 A CA 1.177 53.454 52.037 0.401 0.000 0.635 289 A CB -0.274 18.867 19.000 0.234 0.000 0.810 289 A HN 0.717 nan 8.150 nan 0.000 0.446 290 R N -0.141 120.474 120.500 0.192 0.000 2.423 290 R HA 0.189 4.529 4.340 -0.000 0.000 0.248 290 R C 0.460 176.832 176.300 0.120 0.000 1.019 290 R CA -0.109 56.063 56.100 0.121 0.000 1.119 290 R CB -0.454 29.893 30.300 0.079 0.000 1.176 290 R HN 0.400 nan 8.270 nan 0.000 0.526 291 Q N 1.876 121.782 119.800 0.176 0.000 2.361 291 Q HA -0.002 4.338 4.340 -0.000 0.000 0.276 291 Q C 0.393 176.458 176.000 0.108 0.000 1.022 291 Q CA 0.912 56.809 55.803 0.157 0.000 0.898 291 Q CB 1.249 30.131 28.738 0.241 0.000 1.246 291 Q HN 0.364 nan 8.270 nan 0.000 0.410 292 T N 0.440 115.032 114.554 0.064 0.000 3.587 292 T HA 0.158 4.508 4.350 -0.000 0.000 0.221 292 T C 0.019 174.729 174.700 0.015 0.000 0.921 292 T CA 0.087 62.209 62.100 0.037 0.000 1.426 292 T CB -0.658 68.223 68.868 0.022 0.000 1.340 292 T HN 0.655 nan 8.240 nan 0.000 0.423 293 E N 4.071 124.270 120.200 -0.002 0.000 2.465 293 E HA 0.165 4.515 4.350 -0.000 0.000 0.260 293 E C -2.475 174.089 176.600 -0.059 0.000 0.980 293 E CA -1.524 54.861 56.400 -0.026 0.000 0.927 293 E CB 0.177 29.860 29.700 -0.028 0.000 0.934 293 E HN 0.182 nan 8.360 nan 0.000 0.459 294 P HA -0.071 nan 4.420 nan 0.000 0.267 294 P C -1.156 176.008 177.300 -0.227 0.000 1.201 294 P CA -0.105 62.907 63.100 -0.148 0.000 0.775 294 P CB 0.480 32.075 31.700 -0.175 0.000 0.854 295 V N 0.254 119.960 119.914 -0.347 0.000 2.581 295 V HA 0.589 4.709 4.120 -0.000 0.000 0.303 295 V C -0.242 175.495 176.094 -0.594 0.000 1.041 295 V CA -0.696 61.278 62.300 -0.543 0.000 0.907 295 V CB 1.576 32.874 31.823 -0.874 0.000 0.994 295 V HN 0.283 nan 8.190 nan 0.000 0.442 296 I N 4.228 124.464 120.570 -0.557 0.000 2.382 296 I HA 0.490 4.660 4.170 -0.000 0.000 0.286 296 I C -0.923 174.979 176.117 -0.357 0.000 1.002 296 I CA -0.098 60.993 61.300 -0.349 0.000 1.135 296 I CB 1.424 39.375 38.000 -0.081 0.000 1.288 296 I HN 0.546 nan 8.210 nan 0.000 0.448 297 F N 3.500 123.502 119.950 0.086 0.000 2.443 297 F HA 0.394 4.921 4.527 -0.000 0.000 0.335 297 F C 0.647 176.521 175.800 0.122 0.000 1.104 297 F CA -0.684 57.367 58.000 0.085 0.000 1.013 297 F CB 1.942 40.996 39.000 0.090 0.000 1.136 297 F HN 0.271 nan 8.300 nan 0.000 0.470 298 T N 4.875 119.607 114.554 0.297 0.000 2.767 298 T HA 0.449 4.799 4.350 -0.000 0.000 0.284 298 T C 0.021 174.842 174.700 0.203 0.000 0.973 298 T CA -0.441 61.786 62.100 0.212 0.000 0.996 298 T CB 0.535 69.495 68.868 0.153 0.000 0.927 298 T HN 0.302 nan 8.240 nan 0.000 0.456 299 I N 7.175 127.861 120.570 0.193 0.000 2.308 299 I HA 0.236 4.406 4.170 -0.000 0.000 0.293 299 I C -1.753 174.464 176.117 0.168 0.000 1.078 299 I CA -2.188 59.218 61.300 0.175 0.000 1.292 299 I CB 0.840 38.944 38.000 0.174 0.000 1.423 299 I HN 0.309 nan 8.210 nan 0.000 0.493 300 P HA 0.042 nan 4.420 nan 0.000 0.278 300 P C -0.780 176.610 177.300 0.150 0.000 1.238 300 P CA -0.303 62.878 63.100 0.134 0.000 0.794 300 P CB 1.270 33.033 31.700 0.103 0.000 0.955 301 D N 2.997 123.489 120.400 0.154 0.000 2.517 301 D HA 0.191 4.831 4.640 -0.000 0.000 0.220 301 D C -0.021 176.339 176.300 0.100 0.000 1.158 301 D CA -0.316 53.785 54.000 0.168 0.000 0.992 301 D CB -0.989 39.917 40.800 0.178 0.000 1.058 301 D HN 0.225 nan 8.370 nan 0.000 0.516 302 I N 4.593 125.223 120.570 0.099 0.000 2.379 302 I HA 0.221 4.391 4.170 -0.000 0.000 0.290 302 I C 0.782 176.930 176.117 0.052 0.000 1.063 302 I CA -0.285 61.050 61.300 0.058 0.000 1.351 302 I CB 0.282 38.319 38.000 0.062 0.000 1.410 302 I HN 0.234 nan 8.210 nan 0.000 0.505 303 R N 5.006 125.499 120.500 -0.012 0.000 2.808 303 R HA 0.498 4.838 4.340 -0.000 0.000 0.272 303 R C -0.372 175.870 176.300 -0.096 0.000 0.995 303 R CA -1.144 54.922 56.100 -0.057 0.000 0.917 303 R CB 1.393 31.562 30.300 -0.220 0.000 1.217 303 R HN 0.506 nan 8.270 nan 0.000 0.471 304 K N -0.584 119.756 120.400 -0.101 0.000 2.358 304 K HA 0.118 4.438 4.320 -0.000 0.000 0.197 304 K C -0.189 176.318 176.600 -0.156 0.000 1.025 304 K CA 0.062 56.288 56.287 -0.102 0.000 1.104 304 K CB 0.709 33.168 32.500 -0.069 0.000 0.855 304 K HN 0.699 nan 8.250 nan 0.000 0.531 305 T N -2.736 111.675 114.554 -0.238 0.000 2.940 305 T HA 0.362 4.712 4.350 -0.000 0.000 0.288 305 T C 0.966 175.451 174.700 -0.358 0.000 1.045 305 T CA -1.034 60.875 62.100 -0.318 0.000 1.018 305 T CB 1.190 69.814 68.868 -0.408 0.000 1.151 305 T HN 0.001 nan 8.240 nan 0.000 0.529 306 L N -0.153 120.831 121.223 -0.398 0.000 2.201 306 L HA 0.222 4.562 4.340 -0.000 0.000 0.212 306 L C 0.381 177.113 176.870 -0.230 0.000 1.105 306 L CA 1.031 55.701 54.840 -0.284 0.000 0.775 306 L CB -0.401 41.531 42.059 -0.212 0.000 0.913 306 L HN 0.740 nan 8.230 nan 0.000 0.440 307 F N -4.591 115.158 119.950 -0.334 0.000 2.877 307 F HA 0.516 5.043 4.527 -0.000 0.000 0.319 307 F C -0.593 174.859 175.800 -0.581 0.000 1.174 307 F CA -1.525 56.211 58.000 -0.440 0.000 0.903 307 F CB 0.691 39.532 39.000 -0.265 0.000 1.357 307 F HN -0.307 nan 8.300 nan 0.000 0.472 308 H N 0.186 119.207 119.070 -0.082 0.000 2.525 308 H HA 0.713 5.269 4.556 -0.000 0.000 0.340 308 H C -0.927 174.442 175.328 0.069 0.000 1.168 308 H CA -0.660 55.194 56.048 -0.323 0.000 1.247 308 H CB 2.049 31.030 29.762 -1.301 0.000 1.568 308 H HN 0.677 nan 8.280 nan 0.000 0.536 309 S N 2.010 117.866 115.700 0.260 0.000 2.549 309 S HA 0.137 4.607 4.470 -0.000 0.000 0.297 309 S C 1.561 176.383 174.600 0.369 0.000 1.115 309 S CA -0.827 57.543 58.200 0.284 0.000 1.059 309 S CB 1.342 64.634 63.200 0.152 0.000 1.046 309 S HN 0.465 nan 8.310 nan 0.000 0.506 310 M N 2.395 122.196 119.600 0.335 0.000 2.337 310 M HA -0.125 4.355 4.480 -0.000 0.000 0.261 310 M C 1.596 178.047 176.300 0.252 0.000 1.067 310 M CA 1.308 56.800 55.300 0.320 0.000 1.074 310 M CB -1.208 31.499 32.600 0.178 0.000 1.395 310 M HN 0.785 nan 8.290 nan 0.000 0.431 311 D N -0.748 119.779 120.400 0.212 0.000 2.348 311 D HA -0.039 4.601 4.640 -0.000 0.000 0.211 311 D C 0.192 176.604 176.300 0.186 0.000 0.998 311 D CA 0.024 54.131 54.000 0.178 0.000 0.873 311 D CB -0.033 40.862 40.800 0.159 0.000 0.925 311 D HN 0.341 nan 8.370 nan 0.000 0.524 312 E N 0.219 120.552 120.200 0.222 0.000 2.415 312 E HA 0.091 4.441 4.350 -0.000 0.000 0.262 312 E C 0.674 177.392 176.600 0.197 0.000 1.038 312 E CA 0.596 57.112 56.400 0.194 0.000 0.921 312 E CB 0.989 30.816 29.700 0.212 0.000 0.950 312 E HN 0.335 nan 8.360 nan 0.000 0.438 313 T N -1.850 112.785 114.554 0.136 0.000 3.073 313 T HA -0.014 4.336 4.350 -0.000 0.000 0.264 313 T C 0.259 175.007 174.700 0.080 0.000 0.893 313 T CA -0.421 61.748 62.100 0.116 0.000 0.863 313 T CB 0.148 69.080 68.868 0.106 0.000 1.247 313 T HN 0.284 nan 8.240 nan 0.000 0.546 314 D N 3.728 124.170 120.400 0.070 0.000 2.508 314 D HA 0.326 4.966 4.640 -0.000 0.000 0.224 314 D C 0.577 176.916 176.300 0.065 0.000 1.171 314 D CA 0.289 54.322 54.000 0.054 0.000 1.006 314 D CB 0.096 40.923 40.800 0.045 0.000 1.073 314 D HN 0.627 nan 8.370 nan 0.000 0.513 315 T N -0.945 113.649 114.554 0.067 0.000 2.804 315 T HA 0.507 4.857 4.350 -0.000 0.000 0.272 315 T C 0.517 175.268 174.700 0.085 0.000 0.986 315 T CA -0.792 61.363 62.100 0.091 0.000 0.999 315 T CB 0.818 69.763 68.868 0.128 0.000 1.307 315 T HN 0.057 nan 8.240 nan 0.000 0.586 316 T N 1.479 116.099 114.554 0.109 0.000 2.903 316 T HA 0.324 4.674 4.350 -0.000 0.000 0.314 316 T C -0.141 174.604 174.700 0.074 0.000 1.078 316 T CA -0.164 61.991 62.100 0.092 0.000 1.114 316 T CB 0.176 69.113 68.868 0.116 0.000 0.987 316 T HN 0.683 nan 8.240 nan 0.000 0.548 317 K N 1.417 121.846 120.400 0.049 0.000 2.482 317 K HA 0.518 4.838 4.320 -0.000 0.000 0.251 317 K C -1.603 175.017 176.600 0.033 0.000 0.936 317 K CA -0.885 55.417 56.287 0.025 0.000 0.791 317 K CB 1.235 33.723 32.500 -0.019 0.000 1.213 317 K HN 0.378 nan 8.250 nan 0.000 0.428 318 L N 4.903 126.165 121.223 0.066 0.000 2.265 318 L HA 0.466 4.806 4.340 -0.000 0.000 0.289 318 L C -1.536 175.398 176.870 0.106 0.000 1.033 318 L CA -0.243 54.661 54.840 0.107 0.000 0.814 318 L CB 1.464 43.661 42.059 0.230 0.000 1.203 318 L HN 0.339 nan 8.230 nan 0.000 0.423 319 V N 6.359 126.299 119.914 0.043 0.000 2.513 319 V HA 0.533 4.653 4.120 -0.000 0.000 0.299 319 V C -0.147 175.977 176.094 0.050 0.000 1.035 319 V CA -0.578 61.745 62.300 0.038 0.000 0.889 319 V CB 1.815 33.614 31.823 -0.040 0.000 0.988 319 V HN 0.560 nan 8.190 nan 0.000 0.440 320 I N 6.011 126.656 120.570 0.125 0.000 2.389 320 I HA 0.558 4.728 4.170 -0.000 0.000 0.288 320 I C -0.190 175.918 176.117 -0.016 0.000 0.999 320 I CA -0.251 61.069 61.300 0.033 0.000 1.129 320 I CB 1.508 39.559 38.000 0.085 0.000 1.288 320 I HN 0.778 nan 8.210 nan 0.000 0.444 321 M N 5.414 124.961 119.600 -0.088 0.000 2.619 321 M HA 0.644 5.124 4.480 -0.000 0.000 0.297 321 M C -1.288 174.916 176.300 -0.159 0.000 1.229 321 M CA -0.862 54.379 55.300 -0.098 0.000 0.860 321 M CB 2.201 34.769 32.600 -0.054 0.000 1.741 321 M HN 0.032 nan 8.290 nan 0.000 0.462 322 V N 3.223 123.046 119.914 -0.152 0.000 2.493 322 V HA -0.066 4.054 4.120 -0.000 0.000 0.292 322 V C 0.148 176.236 176.094 -0.010 0.000 1.016 322 V CA 0.491 62.704 62.300 -0.145 0.000 1.097 322 V CB -0.350 31.453 31.823 -0.033 0.000 0.947 322 V HN 0.927 nan 8.190 nan 0.000 0.479 323 Y N 4.864 125.089 120.300 -0.124 0.000 2.353 323 Y HA 0.274 4.824 4.550 -0.000 0.000 0.294 323 Y C 1.102 177.007 175.900 0.008 0.000 1.135 323 Y CA 0.602 58.670 58.100 -0.053 0.000 1.176 323 Y CB 0.544 38.976 38.460 -0.047 0.000 1.124 323 Y HN 0.615 nan 8.280 nan 0.000 0.537 324 N N 1.373 120.168 118.700 0.158 0.000 2.461 324 N HA 0.121 4.861 4.740 -0.000 0.000 0.284 324 N C -1.528 174.109 175.510 0.212 0.000 1.049 324 N CA -0.482 52.633 53.050 0.109 0.000 0.889 324 N CB 1.326 39.928 38.487 0.192 0.000 1.365 324 N HN 0.180 nan 8.380 nan 0.000 0.499 325 E N 1.335 121.616 120.200 0.135 0.000 2.696 325 E HA -0.148 4.202 4.350 -0.000 0.000 0.270 325 E C -0.255 176.407 176.600 0.103 0.000 0.958 325 E CA 0.397 56.888 56.400 0.152 0.000 0.964 325 E CB 0.700 30.430 29.700 0.051 0.000 0.948 325 E HN 0.296 nan 8.360 nan 0.000 0.472 326 L N 4.499 125.710 121.223 -0.019 0.000 2.416 326 L HA 0.216 4.555 4.340 -0.000 0.000 0.272 326 L C -0.474 176.182 176.870 -0.357 0.000 1.161 326 L CA 0.692 55.265 54.840 -0.444 0.000 0.845 326 L CB 0.373 41.797 42.059 -1.058 0.000 1.119 326 L HN 0.348 nan 8.230 nan 0.000 0.464 327 I N 4.634 124.987 120.570 -0.362 0.000 2.608 327 I HA 0.394 4.564 4.170 -0.000 0.000 0.295 327 I C -0.612 175.295 176.117 -0.350 0.000 1.049 327 I CA -0.699 60.439 61.300 -0.270 0.000 1.063 327 I CB 2.041 39.972 38.000 -0.115 0.000 1.248 327 I HN 0.649 nan 8.210 nan 0.000 0.424 328 N N 5.315 123.867 118.700 -0.247 0.000 2.430 328 N HA 0.391 5.131 4.740 -0.000 0.000 0.290 328 N C -2.365 173.148 175.510 0.004 0.000 1.063 328 N CA -1.482 51.501 53.050 -0.112 0.000 0.883 328 N CB 2.622 40.992 38.487 -0.194 0.000 1.465 328 N HN 0.202 nan 8.380 nan 0.000 0.493 329 P HA -0.026 nan 4.420 nan 0.000 0.226 329 P C -0.210 176.953 177.300 -0.228 0.000 1.153 329 P CA 0.994 64.022 63.100 -0.120 0.000 0.777 329 P CB 0.064 31.643 31.700 -0.202 0.000 0.794 330 Y N -1.213 119.100 120.300 0.021 0.000 2.457 330 Y HA 0.163 4.713 4.550 -0.000 0.000 0.263 330 Y C 0.938 176.837 175.900 -0.002 0.000 1.164 330 Y CA -0.458 57.653 58.100 0.017 0.000 1.274 330 Y CB -0.334 38.148 38.460 0.037 0.000 1.097 330 Y HN -0.148 nan 8.280 nan 0.000 0.523 331 E N 1.718 121.975 120.200 0.095 0.000 2.614 331 E HA -0.082 4.268 4.350 -0.000 0.000 0.245 331 E C 0.769 177.381 176.600 0.020 0.000 1.039 331 E CA 0.239 56.656 56.400 0.028 0.000 0.948 331 E CB -0.045 29.636 29.700 -0.032 0.000 0.937 331 E HN 0.259 nan 8.360 nan 0.000 0.498 332 N N 2.923 121.641 118.700 0.030 0.000 2.216 332 N HA -0.003 4.737 4.740 -0.000 0.000 0.183 332 N C 0.671 176.184 175.510 0.004 0.000 1.017 332 N CA 1.202 54.265 53.050 0.021 0.000 0.861 332 N CB 0.284 38.788 38.487 0.028 0.000 0.986 332 N HN 0.546 nan 8.380 nan 0.000 0.428 333 G N -0.977 107.822 108.800 -0.002 0.000 2.510 333 G HA2 0.248 4.208 3.960 -0.000 0.000 0.277 333 G HA3 0.248 4.208 3.960 -0.000 0.000 0.277 333 G C 0.355 175.248 174.900 -0.012 0.000 1.223 333 G CA -0.247 44.849 45.100 -0.007 0.000 0.887 333 G HN -0.108 nan 8.290 nan 0.000 0.485 334 V N 0.015 119.922 119.914 -0.011 0.000 2.535 334 V HA 0.079 4.199 4.120 -0.000 0.000 0.246 334 V C 2.040 178.129 176.094 -0.009 0.000 1.045 334 V CA 1.945 64.238 62.300 -0.012 0.000 1.058 334 V CB -0.170 31.648 31.823 -0.009 0.000 0.689 334 V HN 0.544 nan 8.190 nan 0.000 0.461 335 E N 1.056 121.253 120.200 -0.004 0.000 2.365 335 E HA 0.076 4.426 4.350 -0.000 0.000 0.188 335 E C 0.372 176.972 176.600 0.001 0.000 1.102 335 E CA 0.105 56.505 56.400 -0.001 0.000 0.927 335 E CB -0.488 29.212 29.700 0.001 0.000 1.073 335 E HN 0.523 nan 8.360 nan 0.000 0.467 336 N N 0.923 119.621 118.700 -0.003 0.000 2.610 336 N HA 0.009 4.749 4.740 -0.000 0.000 0.307 336 N C -0.572 174.931 175.510 -0.011 0.000 1.813 336 N CA -0.192 52.857 53.050 -0.001 0.000 0.901 336 N CB 0.692 39.182 38.487 0.005 0.000 1.354 336 N HN 0.061 nan 8.380 nan 0.000 0.491 337 K N 1.289 121.681 120.400 -0.013 0.000 2.561 337 K HA -0.000 4.320 4.320 -0.000 0.000 0.280 337 K C -0.537 176.045 176.600 -0.031 0.000 0.975 337 K CA 0.823 57.096 56.287 -0.024 0.000 1.024 337 K CB 0.492 32.988 32.500 -0.007 0.000 0.883 337 K HN -0.035 nan 8.250 nan 0.000 0.496 338 T N 2.208 116.718 114.554 -0.074 0.000 2.893 338 T HA 0.405 4.755 4.350 -0.000 0.000 0.291 338 T C -0.938 173.689 174.700 -0.121 0.000 1.028 338 T CA -0.707 61.340 62.100 -0.089 0.000 0.995 338 T CB 1.777 70.543 68.868 -0.170 0.000 1.051 338 T HN 0.725 nan 8.240 nan 0.000 0.470 339 T N 0.203 114.731 114.554 -0.043 0.000 2.942 339 T HA 0.588 4.938 4.350 -0.000 0.000 0.327 339 T C -1.018 173.744 174.700 0.103 0.000 1.360 339 T CA -0.762 61.329 62.100 -0.015 0.000 1.055 339 T CB 0.406 69.300 68.868 0.044 0.000 1.261 339 T HN 1.062 nan 8.240 nan 0.000 0.485 340 C N 2.234 121.614 119.300 0.132 0.000 2.779 340 C HA 0.982 5.442 4.460 -0.000 0.000 0.314 340 C C 0.270 175.402 174.990 0.236 0.000 1.231 340 C CA -0.753 58.394 59.018 0.215 0.000 1.652 340 C CB 0.845 28.759 27.740 0.290 0.000 2.198 340 C HN 1.002 nan 8.230 nan 0.000 0.483 341 S N 1.056 116.877 115.700 0.202 0.000 2.617 341 S HA 0.808 5.278 4.470 -0.000 0.000 0.283 341 S C -0.675 174.056 174.600 0.219 0.000 1.189 341 S CA -0.557 57.761 58.200 0.197 0.000 1.036 341 S CB 0.746 64.031 63.200 0.142 0.000 1.014 341 S HN 0.754 nan 8.310 nan 0.000 0.522 342 I N 1.441 122.135 120.570 0.207 0.000 2.512 342 I HA 0.287 4.457 4.170 -0.000 0.000 0.287 342 I C -0.717 175.465 176.117 0.107 0.000 1.069 342 I CA -0.373 61.047 61.300 0.201 0.000 1.056 342 I CB 2.317 40.483 38.000 0.278 0.000 1.229 342 I HN 0.514 nan 8.210 nan 0.000 0.429 343 T N 5.448 120.034 114.554 0.053 0.000 2.794 343 T HA 0.483 4.833 4.350 -0.000 0.000 0.280 343 T C -0.174 174.398 174.700 -0.214 0.000 0.987 343 T CA -0.444 61.645 62.100 -0.018 0.000 0.993 343 T CB 1.866 70.785 68.868 0.084 0.000 0.939 343 T HN 0.167 nan 8.240 nan 0.000 0.449 344 V N 4.256 123.939 119.914 -0.384 0.000 2.394 344 V HA 0.469 4.588 4.120 -0.000 0.000 0.282 344 V C 0.108 175.930 176.094 -0.454 0.000 1.031 344 V CA -0.669 61.245 62.300 -0.643 0.000 0.881 344 V CB 1.274 32.597 31.823 -0.833 0.000 0.982 344 V HN 0.854 nan 8.190 nan 0.000 0.451 345 E N 2.083 122.033 120.200 -0.417 0.000 2.336 345 E HA 0.692 5.042 4.350 -0.000 0.000 0.267 345 E C -0.797 175.779 176.600 -0.040 0.000 0.906 345 E CA -0.815 55.482 56.400 -0.171 0.000 0.781 345 E CB 2.629 32.287 29.700 -0.070 0.000 1.261 345 E HN 0.782 nan 8.360 nan 0.000 0.436 346 T N -0.667 113.961 114.554 0.124 0.000 2.887 346 T HA 0.619 4.969 4.350 -0.000 0.000 0.288 346 T C -0.439 174.336 174.700 0.126 0.000 1.021 346 T CA -1.026 61.160 62.100 0.143 0.000 1.000 346 T CB 1.952 70.748 68.868 -0.119 0.000 1.034 346 T HN 0.365 nan 8.240 nan 0.000 0.467 347 R N 2.530 122.998 120.500 -0.053 0.000 2.515 347 R HA 0.384 4.724 4.340 -0.000 0.000 0.291 347 R C -3.129 172.995 176.300 -0.294 0.000 1.046 347 R CA -2.181 53.675 56.100 -0.408 0.000 0.914 347 R CB 2.227 31.870 30.300 -1.095 0.000 1.191 347 R HN 0.540 nan 8.270 nan 0.000 0.435 348 P HA -0.038 nan 4.420 nan 0.000 0.265 348 P C -0.240 176.964 177.300 -0.161 0.000 1.193 348 P CA 0.176 63.097 63.100 -0.298 0.000 0.765 348 P CB 0.986 32.479 31.700 -0.345 0.000 0.823 349 S N 1.906 117.580 115.700 -0.042 0.000 2.593 349 S HA 0.295 4.765 4.470 -0.000 0.000 0.269 349 S C 1.835 176.461 174.600 0.044 0.000 1.334 349 S CA 0.025 58.239 58.200 0.024 0.000 1.015 349 S CB 0.244 63.503 63.200 0.099 0.000 0.912 349 S HN 0.498 nan 8.310 nan 0.000 0.541 350 A N 2.346 125.175 122.820 0.014 0.000 1.948 350 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 350 A C 1.544 179.145 177.584 0.029 0.000 1.177 350 A CA 2.106 54.145 52.037 0.005 0.000 0.636 350 A CB -0.589 18.408 19.000 -0.006 0.000 0.815 350 A HN 0.929 nan 8.150 nan 0.000 0.449 351 D N -2.067 118.367 120.400 0.055 0.000 2.325 351 D HA 0.062 4.702 4.640 -0.000 0.000 0.225 351 D C 0.168 176.500 176.300 0.053 0.000 1.096 351 D CA -0.497 53.527 54.000 0.041 0.000 0.844 351 D CB -0.511 40.309 40.800 0.033 0.000 0.925 351 D HN 0.313 nan 8.370 nan 0.000 0.513 352 F N 1.971 121.898 119.950 -0.038 0.000 2.443 352 F HA 0.351 4.878 4.527 -0.000 0.000 0.353 352 F C -0.222 175.500 175.800 -0.131 0.000 1.101 352 F CA 0.406 58.373 58.000 -0.056 0.000 1.226 352 F CB 1.056 39.997 39.000 -0.099 0.000 1.140 352 F HN -0.245 nan 8.300 nan 0.000 0.557 353 T N 6.301 120.426 114.554 -0.715 0.000 3.105 353 T HA 0.330 4.680 4.350 -0.000 0.000 0.321 353 T C -0.979 173.425 174.700 -0.493 0.000 1.135 353 T CA -0.565 61.263 62.100 -0.453 0.000 1.053 353 T CB 0.569 69.294 68.868 -0.238 0.000 1.133 353 T HN 0.361 nan 8.240 nan 0.000 0.463 354 F N 1.645 121.396 119.950 -0.333 0.000 2.394 354 F HA 0.600 5.127 4.527 -0.000 0.000 0.340 354 F C 1.214 176.646 175.800 -0.613 0.000 1.105 354 F CA -0.789 56.910 58.000 -0.501 0.000 1.124 354 F CB 1.222 39.696 39.000 -0.876 0.000 1.145 354 F HN 0.801 nan 8.300 nan 0.000 0.505 355 A N 4.125 126.867 122.820 -0.130 0.000 2.930 355 A HA 0.469 4.789 4.320 -0.000 0.000 0.213 355 A C 0.068 177.683 177.584 0.051 0.000 2.276 355 A CA -0.217 51.744 52.037 -0.126 0.000 1.182 355 A CB -0.402 18.450 19.000 -0.247 0.000 1.301 355 A HN 0.603 nan 8.150 nan 0.000 0.481 356 L N 1.495 122.721 121.223 0.005 0.000 2.380 356 L HA 0.309 4.649 4.340 -0.000 0.000 0.273 356 L C -0.302 176.678 176.870 0.184 0.000 1.138 356 L CA -0.197 54.684 54.840 0.069 0.000 0.832 356 L CB 0.543 42.573 42.059 -0.049 0.000 1.124 356 L HN 0.399 nan 8.230 nan 0.000 0.454 357 L N 3.659 124.960 121.223 0.130 0.000 2.436 357 L HA 0.303 4.643 4.340 -0.000 0.000 0.265 357 L C 0.204 177.050 176.870 -0.040 0.000 1.168 357 L CA -0.375 54.445 54.840 -0.032 0.000 0.815 357 L CB 1.012 43.008 42.059 -0.105 0.000 1.109 357 L HN 0.664 nan 8.230 nan 0.000 0.462 358 K N 1.859 122.208 120.400 -0.085 0.000 2.376 358 K HA 0.547 4.867 4.320 -0.000 0.000 0.257 358 K C -2.695 173.867 176.600 -0.064 0.000 0.939 358 K CA -2.062 54.193 56.287 -0.054 0.000 0.809 358 K CB 1.174 33.650 32.500 -0.039 0.000 1.121 358 K HN 0.161 nan 8.250 nan 0.000 0.425 359 P HA -0.024 nan 4.420 nan 0.000 0.260 359 P C -2.072 175.201 177.300 -0.045 0.000 1.172 359 P CA -0.709 62.368 63.100 -0.039 0.000 0.760 359 P CB 0.216 31.902 31.700 -0.023 0.000 0.773 360 P HA -0.272 nan 4.420 nan 0.000 0.222 360 P C 1.346 178.621 177.300 -0.042 0.000 1.159 360 P CA 2.377 65.447 63.100 -0.051 0.000 0.920 360 P CB -0.218 31.456 31.700 -0.044 0.000 0.793 361 G N -1.963 106.818 108.800 -0.032 0.000 2.939 361 G HA2 0.031 3.991 3.960 -0.000 0.000 0.210 361 G HA3 0.031 3.991 3.960 -0.000 0.000 0.210 361 G C 0.301 175.186 174.900 -0.025 0.000 1.160 361 G CA 0.322 45.405 45.100 -0.028 0.000 0.770 361 G HN 0.434 nan 8.290 nan 0.000 0.543 362 S N 0.012 115.698 115.700 -0.023 0.000 2.560 362 S HA 0.345 4.815 4.470 -0.000 0.000 0.276 362 S C 0.144 174.733 174.600 -0.018 0.000 1.350 362 S CA -0.178 58.012 58.200 -0.016 0.000 1.024 362 S CB 0.845 64.038 63.200 -0.012 0.000 0.864 362 S HN 0.136 nan 8.310 nan 0.000 0.536 363 L N 0.566 121.783 121.223 -0.010 0.000 2.334 363 L HA 0.523 4.863 4.340 -0.000 0.000 0.270 363 L C -0.725 176.146 176.870 0.001 0.000 1.018 363 L CA -1.338 53.494 54.840 -0.012 0.000 0.811 363 L CB 1.019 43.071 42.059 -0.012 0.000 1.271 363 L HN 0.582 nan 8.230 nan 0.000 0.443 364 I N 0.595 121.164 120.570 -0.002 0.000 2.301 364 I HA 0.189 4.359 4.170 -0.000 0.000 0.292 364 I C 1.034 177.176 176.117 0.041 0.000 1.046 364 I CA -0.071 61.246 61.300 0.028 0.000 1.282 364 I CB 0.455 38.465 38.000 0.016 0.000 1.409 364 I HN 0.478 nan 8.210 nan 0.000 0.484 365 K N 3.107 123.555 120.400 0.081 0.000 2.103 365 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 365 K C -0.152 176.389 176.600 -0.098 0.000 1.048 365 K CA 1.381 57.683 56.287 0.026 0.000 0.930 365 K CB -0.207 32.351 32.500 0.097 0.000 0.716 365 K HN 0.592 nan 8.250 nan 0.000 0.444 366 H N -0.611 118.486 119.070 0.045 0.000 2.638 366 H HA 0.266 4.821 4.556 -0.000 0.000 0.317 366 H C 0.216 175.573 175.328 0.049 0.000 1.006 366 H CA -0.507 55.576 56.048 0.058 0.000 1.222 366 H CB 1.317 31.122 29.762 0.071 0.000 1.419 366 H HN 0.177 nan 8.280 nan 0.000 0.489 367 G N 1.951 110.818 108.800 0.111 0.000 2.905 367 G HA2 0.057 4.017 3.960 -0.000 0.000 0.233 367 G HA3 0.057 4.017 3.960 -0.000 0.000 0.233 367 G C 0.261 175.199 174.900 0.062 0.000 1.243 367 G CA -0.005 45.126 45.100 0.052 0.000 0.856 367 G HN 0.663 nan 8.290 nan 0.000 0.594 368 S N -0.222 115.451 115.700 -0.045 0.000 2.693 368 S HA 0.539 5.009 4.470 -0.000 0.000 0.276 368 S C 0.376 175.033 174.600 0.094 0.000 1.192 368 S CA -0.932 57.265 58.200 -0.005 0.000 0.994 368 S CB 1.195 64.338 63.200 -0.095 0.000 1.012 368 S HN 0.510 nan 8.310 nan 0.000 0.550 369 I N 2.674 123.317 120.570 0.122 0.000 2.710 369 I HA 0.154 4.324 4.170 -0.000 0.000 0.286 369 I C -1.748 174.486 176.117 0.195 0.000 1.181 369 I CA -1.500 59.899 61.300 0.165 0.000 1.430 369 I CB 0.328 38.410 38.000 0.136 0.000 1.367 369 I HN 0.504 nan 8.210 nan 0.000 0.577 370 P HA 0.052 nan 4.420 nan 0.000 0.260 370 P C 0.064 177.040 177.300 -0.541 0.000 1.651 370 P CA -0.166 62.988 63.100 0.090 0.000 1.139 370 P CB 0.375 32.230 31.700 0.259 0.000 1.756 371 S N 0.850 116.217 115.700 -0.555 0.000 2.603 371 S HA 0.083 4.553 4.470 -0.000 0.000 0.232 371 S C 0.619 175.039 174.600 -0.301 0.000 1.016 371 S CA -0.296 57.239 58.200 -1.108 0.000 0.976 371 S CB -0.207 62.598 63.200 -0.659 0.000 0.921 371 S HN 0.325 nan 8.310 nan 0.000 0.516 372 D N 0.956 121.301 120.400 -0.091 0.000 2.650 372 D HA 0.225 4.865 4.640 -0.000 0.000 0.265 372 D C 1.005 177.247 176.300 -0.096 0.000 1.339 372 D CA -0.429 53.575 54.000 0.006 0.000 0.816 372 D CB -0.606 40.211 40.800 0.029 0.000 1.091 372 D HN 0.359 nan 8.370 nan 0.000 0.483 373 L N -0.338 120.793 121.223 -0.152 0.000 2.313 373 L HA 0.226 4.566 4.340 -0.000 0.000 0.214 373 L C 0.713 177.299 176.870 -0.474 0.000 1.119 373 L CA 0.784 55.394 54.840 -0.384 0.000 0.809 373 L CB 0.022 41.837 42.059 -0.406 0.000 0.933 373 L HN 0.044 nan 8.230 nan 0.000 0.449 374 I N 1.291 121.537 120.570 -0.539 0.000 2.411 374 I HA 0.265 4.434 4.170 -0.000 0.000 0.284 374 I C -2.038 174.015 176.117 -0.107 0.000 1.012 374 I CA -2.024 58.966 61.300 -0.517 0.000 1.119 374 I CB 1.841 39.351 38.000 -0.817 0.000 1.261 374 I HN -0.184 nan 8.210 nan 0.000 0.448 375 P HA -0.034 nan 4.420 nan 0.000 0.270 375 P C 0.031 177.492 177.300 0.268 0.000 1.216 375 P CA -0.022 63.185 63.100 0.179 0.000 0.788 375 P CB 0.704 32.557 31.700 0.256 0.000 0.883 376 R N 0.806 121.378 120.500 0.119 0.000 2.070 376 R HA -0.061 4.279 4.340 -0.000 0.000 0.233 376 R C 0.513 176.805 176.300 -0.013 0.000 1.137 376 R CA 1.405 57.540 56.100 0.058 0.000 0.945 376 R CB -1.281 29.009 30.300 -0.016 0.000 0.845 376 R HN 0.516 nan 8.270 nan 0.000 0.430 377 N N -0.402 118.218 118.700 -0.133 0.000 2.362 377 N HA 0.142 4.882 4.740 -0.000 0.000 0.298 377 N C -0.120 175.111 175.510 -0.464 0.000 1.048 377 N CA -0.052 52.835 53.050 -0.271 0.000 0.858 377 N CB 1.899 40.225 38.487 -0.268 0.000 1.218 377 N HN 0.117 nan 8.380 nan 0.000 0.488 378 S N 0.217 115.392 115.700 -0.875 0.000 2.537 378 S HA -0.158 4.312 4.470 -0.000 0.000 0.240 378 S C 1.653 175.991 174.600 -0.438 0.000 0.981 378 S CA 0.644 57.963 58.200 -1.469 0.000 0.948 378 S CB -0.326 62.076 63.200 -1.329 0.000 0.759 378 S HN 0.629 nan 8.310 nan 0.000 0.531 379 A N 1.075 123.795 122.820 -0.167 0.000 2.121 379 A HA -0.034 4.286 4.320 -0.000 0.000 0.218 379 A C 1.540 179.316 177.584 0.319 0.000 1.154 379 A CA 1.177 53.276 52.037 0.104 0.000 0.679 379 A CB -0.616 18.471 19.000 0.144 0.000 0.795 379 A HN 0.637 nan 8.150 nan 0.000 0.458 380 H N -3.153 115.939 119.070 0.037 0.000 2.594 380 H HA 0.152 4.708 4.556 -0.000 0.000 0.279 380 H C -0.772 174.737 175.328 0.301 0.000 1.042 380 H CA -1.199 54.934 56.048 0.141 0.000 1.177 380 H CB -0.070 29.766 29.762 0.123 0.000 1.524 380 H HN 0.542 nan 8.280 nan 0.000 0.537 381 W N 2.043 123.412 121.300 0.114 0.000 2.081 381 W HA 0.289 4.949 4.660 -0.000 0.000 0.433 381 W C 0.092 176.622 176.519 0.017 0.000 0.876 381 W CA -0.904 56.464 57.345 0.038 0.000 1.631 381 W CB -1.128 28.375 29.460 0.072 0.000 1.757 381 W HN 0.074 nan 8.180 nan 0.000 0.298 382 M N 1.101 120.804 119.600 0.171 0.000 2.227 382 M HA 0.423 4.903 4.480 -0.000 0.000 0.316 382 M C 1.402 177.742 176.300 0.066 0.000 1.144 382 M CA 0.011 55.371 55.300 0.101 0.000 1.121 382 M CB 0.427 33.068 32.600 0.068 0.000 1.440 382 M HN 0.332 nan 8.290 nan 0.000 0.473 383 G N -0.075 108.775 108.800 0.084 0.000 2.580 383 G HA2 0.129 4.089 3.960 -0.000 0.000 0.278 383 G HA3 0.129 4.089 3.960 -0.000 0.000 0.278 383 G C 0.108 175.120 174.900 0.188 0.000 1.212 383 G CA -0.496 44.674 45.100 0.116 0.000 0.939 383 G HN 0.943 nan 8.290 nan 0.000 0.513 384 N N -1.300 117.504 118.700 0.173 0.000 2.436 384 N HA -0.023 4.717 4.740 -0.000 0.000 0.178 384 N C 2.142 177.797 175.510 0.241 0.000 1.026 384 N CA -0.031 53.108 53.050 0.149 0.000 0.880 384 N CB 0.227 38.776 38.487 0.104 0.000 1.061 384 N HN 0.425 nan 8.380 nan 0.000 0.434 385 R N -0.511 120.174 120.500 0.307 0.000 2.064 385 R HA 0.091 4.431 4.340 -0.000 0.000 0.221 385 R C 0.277 176.929 176.300 0.586 0.000 1.136 385 R CA 0.638 56.954 56.100 0.360 0.000 0.980 385 R CB -0.018 30.455 30.300 0.289 0.000 0.876 385 R HN 0.166 nan 8.270 nan 0.000 0.437 386 W N 0.513 121.890 121.300 0.128 0.000 2.576 386 W HA 0.158 4.818 4.660 -0.000 0.000 0.360 386 W C -0.011 176.337 176.519 -0.285 0.000 1.109 386 W CA -1.041 56.218 57.345 -0.143 0.000 1.237 386 W CB 0.926 30.169 29.460 -0.362 0.000 1.369 386 W HN 0.239 nan 8.180 nan 0.000 0.609 387 W N 1.731 122.376 121.300 -1.091 0.000 3.256 387 W HA 0.111 4.771 4.660 -0.000 0.000 0.269 387 W C 0.610 176.815 176.519 -0.523 0.000 1.310 387 W CA 0.259 56.935 57.345 -1.116 0.000 1.673 387 W CB -1.236 27.307 29.460 -1.529 0.000 1.115 387 W HN 0.089 nan 8.180 nan 0.000 0.686 388 S N 1.572 116.965 115.700 -0.513 0.000 2.600 388 S HA 0.217 4.687 4.470 -0.000 0.000 0.265 388 S C 0.278 174.872 174.600 -0.010 0.000 1.325 388 S CA -0.104 57.999 58.200 -0.161 0.000 1.002 388 S CB 1.190 64.309 63.200 -0.136 0.000 0.921 388 S HN 0.022 nan 8.310 nan 0.000 0.554 389 T N 2.245 116.821 114.554 0.036 0.000 2.851 389 T HA 0.285 4.635 4.350 -0.000 0.000 0.298 389 T C 0.503 175.244 174.700 0.068 0.000 0.977 389 T CA -0.266 61.881 62.100 0.079 0.000 1.126 389 T CB -0.203 68.714 68.868 0.082 0.000 0.916 389 T HN 0.503 nan 8.240 nan 0.000 0.529 390 I N 3.079 123.744 120.570 0.158 0.000 2.815 390 I HA -0.019 4.151 4.170 -0.000 0.000 0.291 390 I C 1.173 177.248 176.117 -0.070 0.000 1.209 390 I CA 0.494 61.878 61.300 0.141 0.000 1.431 390 I CB 0.737 38.960 38.000 0.371 0.000 1.351 390 I HN 0.783 nan 8.210 nan 0.000 0.585 391 S N 2.615 118.056 115.700 -0.432 0.000 3.053 391 S HA 0.520 4.990 4.470 -0.000 0.000 0.255 391 S C -0.096 173.773 174.600 -1.218 0.000 0.976 391 S CA -0.075 57.430 58.200 -1.159 0.000 1.159 391 S CB 0.613 63.452 63.200 -0.603 0.000 1.110 391 S HN 1.005 nan 8.310 nan 0.000 0.633 392 G N 0.326 108.682 108.800 -0.740 0.000 2.368 392 G HA2 0.541 4.501 3.960 -0.000 0.000 0.293 392 G HA3 0.541 4.501 3.960 -0.000 0.000 0.293 392 G C -1.755 172.869 174.900 -0.460 0.000 1.467 392 G CA -0.767 44.076 45.100 -0.428 0.000 0.804 392 G HN 0.158 nan 8.290 nan 0.000 0.535 393 F N -0.302 119.740 119.950 0.153 0.000 2.631 393 F HA 0.834 5.361 4.527 -0.000 0.000 0.328 393 F C 0.538 176.310 175.800 -0.047 0.000 1.067 393 F CA -0.967 57.061 58.000 0.046 0.000 0.969 393 F CB 2.823 41.832 39.000 0.015 0.000 1.332 393 F HN 0.491 nan 8.300 nan 0.000 0.490 394 S N 0.980 116.727 115.700 0.078 0.000 2.737 394 S HA 0.475 4.945 4.470 -0.000 0.000 0.269 394 S C -1.534 173.019 174.600 -0.078 0.000 1.150 394 S CA -0.563 57.616 58.200 -0.035 0.000 1.077 394 S CB 0.730 63.824 63.200 -0.176 0.000 1.075 394 S HN 0.381 nan 8.310 nan 0.000 0.476 395 V N 6.476 126.341 119.914 -0.080 0.000 2.370 395 V HA 0.341 4.461 4.120 -0.000 0.000 0.257 395 V C 0.226 176.268 176.094 -0.086 0.000 1.064 395 V CA -0.166 62.065 62.300 -0.115 0.000 0.975 395 V CB 0.531 32.257 31.823 -0.162 0.000 1.067 395 V HN 0.736 nan 8.190 nan 0.000 0.485 396 Q N 7.124 126.887 119.800 -0.061 0.000 2.226 396 Q HA 0.378 4.718 4.340 -0.000 0.000 0.256 396 Q C -1.689 174.332 176.000 0.035 0.000 0.962 396 Q CA -2.096 53.710 55.803 0.006 0.000 0.887 396 Q CB 2.082 30.864 28.738 0.074 0.000 1.282 396 Q HN 0.336 nan 8.270 nan 0.000 0.449 397 P HA -0.033 nan 4.420 nan 0.000 0.242 397 P C 0.025 177.370 177.300 0.073 0.000 1.197 397 P CA 0.673 63.882 63.100 0.182 0.000 0.765 397 P CB 0.785 32.599 31.700 0.190 0.000 0.936 398 R N 0.077 120.569 120.500 -0.013 0.000 2.603 398 R HA 0.316 4.655 4.340 -0.000 0.000 0.280 398 R C -1.716 174.486 176.300 -0.163 0.000 1.185 398 R CA -0.380 55.624 56.100 -0.160 0.000 1.039 398 R CB 1.562 31.804 30.300 -0.097 0.000 1.247 398 R HN -0.213 nan 8.270 nan 0.000 0.413 399 V N 5.253 124.883 119.914 -0.473 0.000 2.966 399 V HA 0.757 4.877 4.120 -0.000 0.000 0.317 399 V C -0.527 175.218 176.094 -0.581 0.000 1.070 399 V CA -0.309 61.514 62.300 -0.795 0.000 1.008 399 V CB 1.666 32.862 31.823 -1.045 0.000 1.070 399 V HN 0.656 nan 8.190 nan 0.000 0.457 400 F N 0.275 120.103 119.950 -0.204 0.000 2.746 400 F HA 0.766 5.293 4.527 -0.000 0.000 0.311 400 F C -1.041 174.947 175.800 0.314 0.000 1.135 400 F CA -0.749 57.257 58.000 0.010 0.000 0.954 400 F CB 1.365 40.345 39.000 -0.034 0.000 1.276 400 F HN 0.574 nan 8.300 nan 0.000 0.440 401 Q N 0.442 120.508 119.800 0.444 0.000 2.959 401 Q HA 0.464 4.804 4.340 -0.000 0.000 0.288 401 Q C -1.408 174.680 176.000 0.146 0.000 0.911 401 Q CA 0.216 56.215 55.803 0.327 0.000 0.800 401 Q CB 1.833 30.742 28.738 0.285 0.000 1.645 401 Q HN 1.103 nan 8.270 nan 0.000 0.454 402 S N 0.441 116.200 115.700 0.098 0.000 2.617 402 S HA 0.151 4.621 4.470 -0.000 0.000 0.278 402 S C 0.372 174.876 174.600 -0.161 0.000 1.082 402 S CA 0.554 58.753 58.200 -0.002 0.000 1.228 402 S CB 0.016 63.251 63.200 0.058 0.000 1.130 402 S HN 0.658 nan 8.310 nan 0.000 0.621 403 N N 1.080 119.627 118.700 -0.254 0.000 2.132 403 N HA 0.082 4.822 4.740 -0.000 0.000 0.188 403 N C 1.495 176.788 175.510 -0.361 0.000 1.069 403 N CA 0.406 53.102 53.050 -0.590 0.000 0.887 403 N CB -0.024 38.094 38.487 -0.615 0.000 1.059 403 N HN 0.166 nan 8.380 nan 0.000 0.453 404 R N 0.255 120.643 120.500 -0.185 0.000 2.328 404 R HA -0.007 4.333 4.340 -0.000 0.000 0.200 404 R C 0.125 176.489 176.300 0.106 0.000 0.983 404 R CA -0.097 55.981 56.100 -0.038 0.000 1.062 404 R CB -0.353 29.902 30.300 -0.075 0.000 0.956 404 R HN 0.417 nan 8.270 nan 0.000 0.479 405 H N -0.099 118.918 119.070 -0.089 0.000 2.803 405 H HA 0.035 4.591 4.556 -0.000 0.000 0.330 405 H C -0.977 174.264 175.328 -0.145 0.000 1.057 405 H CA 0.525 56.516 56.048 -0.095 0.000 1.458 405 H CB 0.257 29.919 29.762 -0.167 0.000 1.470 405 H HN -0.142 nan 8.280 nan 0.000 0.560 406 F N 2.731 122.356 119.950 -0.541 0.000 2.522 406 F HA 0.140 4.667 4.527 -0.000 0.000 0.324 406 F C 0.464 176.016 175.800 -0.413 0.000 1.077 406 F CA -0.780 57.007 58.000 -0.354 0.000 0.944 406 F CB 1.479 40.291 39.000 -0.314 0.000 1.175 406 F HN 0.538 nan 8.300 nan 0.000 0.468 407 D N 0.972 121.357 120.400 -0.026 0.000 2.312 407 D HA 0.166 4.806 4.640 -0.000 0.000 0.248 407 D C 0.724 176.989 176.300 -0.057 0.000 1.086 407 D CA -0.094 53.907 54.000 0.001 0.000 0.948 407 D CB 0.775 41.617 40.800 0.069 0.000 1.162 407 D HN 0.386 nan 8.370 nan 0.000 0.446 408 F N 0.287 120.107 119.950 -0.218 0.000 2.494 408 F HA -0.067 4.460 4.527 -0.000 0.000 0.298 408 F C 1.486 177.220 175.800 -0.111 0.000 1.106 408 F CA 0.844 58.689 58.000 -0.258 0.000 1.452 408 F CB 0.303 38.939 39.000 -0.605 0.000 1.085 408 F HN 0.337 nan 8.300 nan 0.000 0.569 409 D N -0.852 119.599 120.400 0.085 0.000 2.342 409 D HA 0.055 4.695 4.640 -0.000 0.000 0.221 409 D C 0.906 177.274 176.300 0.113 0.000 1.101 409 D CA 0.468 54.552 54.000 0.140 0.000 0.837 409 D CB 0.089 40.995 40.800 0.175 0.000 0.938 409 D HN 0.034 nan 8.370 nan 0.000 0.508 410 S N -0.769 114.995 115.700 0.106 0.000 3.382 410 S HA -0.176 4.294 4.470 -0.000 0.000 0.293 410 S C 0.738 175.450 174.600 0.186 0.000 1.262 410 S CA 1.119 59.422 58.200 0.171 0.000 0.969 410 S CB -2.212 61.065 63.200 0.127 0.000 1.136 410 S HN 0.534 nan 8.310 nan 0.000 0.635 411 T N -0.169 114.432 114.554 0.079 0.000 2.918 411 T HA 0.667 5.017 4.350 -0.000 0.000 0.283 411 T C -0.111 174.449 174.700 -0.234 0.000 1.001 411 T CA -0.439 61.648 62.100 -0.023 0.000 1.041 411 T CB 1.889 70.767 68.868 0.017 0.000 1.028 411 T HN 0.141 nan 8.240 nan 0.000 0.511 412 T N 1.049 115.401 114.554 -0.337 0.000 2.971 412 T HA 0.435 4.785 4.350 -0.000 0.000 0.304 412 T C 1.028 175.581 174.700 -0.244 0.000 1.038 412 T CA -0.803 60.986 62.100 -0.518 0.000 1.007 412 T CB 1.637 69.908 68.868 -0.994 0.000 1.055 412 T HN 0.833 nan 8.240 nan 0.000 0.451 413 T N -0.461 113.996 114.554 -0.161 0.000 3.144 413 T HA 0.336 4.686 4.350 -0.000 0.000 0.249 413 T C 1.146 175.818 174.700 -0.046 0.000 1.089 413 T CA -0.190 61.881 62.100 -0.049 0.000 0.989 413 T CB 0.037 68.909 68.868 0.007 0.000 0.992 413 T HN 0.662 nan 8.240 nan 0.000 0.540 414 G N 0.914 109.601 108.800 -0.188 0.000 2.531 414 G HA2 0.463 4.423 3.960 -0.000 0.000 0.281 414 G HA3 0.463 4.423 3.960 -0.000 0.000 0.281 414 G C -0.087 174.759 174.900 -0.090 0.000 1.382 414 G CA -0.786 44.123 45.100 -0.318 0.000 1.045 414 G HN 0.676 nan 8.290 nan 0.000 0.533 415 W N -0.589 120.732 121.300 0.035 0.000 2.304 415 W HA 0.544 5.204 4.660 -0.000 0.000 0.326 415 W C 0.169 176.730 176.519 0.070 0.000 0.920 415 W CA -0.209 57.165 57.345 0.048 0.000 1.518 415 W CB -0.411 29.086 29.460 0.061 0.000 1.112 415 W HN 0.541 nan 8.180 nan 0.000 0.528 416 S N 0.222 115.821 115.700 -0.167 0.000 2.599 416 S HA 0.747 5.217 4.470 -0.000 0.000 0.287 416 S C 0.084 174.703 174.600 0.031 0.000 1.105 416 S CA -0.251 57.944 58.200 -0.007 0.000 0.899 416 S CB 1.744 64.918 63.200 -0.042 0.000 1.100 416 S HN 0.197 nan 8.310 nan 0.000 0.482 417 T N -1.404 113.213 114.554 0.105 0.000 2.816 417 T HA 0.472 4.822 4.350 -0.000 0.000 0.282 417 T C -2.247 172.515 174.700 0.104 0.000 0.993 417 T CA -1.781 60.432 62.100 0.188 0.000 0.994 417 T CB 0.203 69.180 68.868 0.182 0.000 1.025 417 T HN 0.501 nan 8.240 nan 0.000 0.529 418 P HA 0.164 nan 4.420 nan 0.000 0.271 418 P C -1.195 175.796 177.300 -0.516 0.000 1.535 418 P CA 0.109 63.021 63.100 -0.313 0.000 0.820 418 P CB -0.693 30.623 31.700 -0.640 0.000 1.606 419 Y N -1.398 118.777 120.300 -0.209 0.000 2.581 419 Y HA 0.400 4.950 4.550 -0.000 0.000 0.345 419 Y C -0.060 175.687 175.900 -0.255 0.000 1.036 419 Y CA -1.083 56.918 58.100 -0.165 0.000 1.042 419 Y CB 1.315 39.729 38.460 -0.077 0.000 1.289 419 Y HN -0.213 nan 8.280 nan 0.000 0.471 420 Y N 2.102 122.481 120.300 0.131 0.000 2.700 420 Y HA 0.497 5.047 4.550 -0.000 0.000 0.333 420 Y C -0.046 175.865 175.900 0.018 0.000 1.036 420 Y CA -0.864 57.267 58.100 0.052 0.000 1.287 420 Y CB 0.709 39.157 38.460 -0.020 0.000 1.132 420 Y HN 0.325 nan 8.280 nan 0.000 0.510 421 V N 1.354 121.347 119.914 0.133 0.000 2.881 421 V HA 0.728 4.848 4.120 -0.000 0.000 0.316 421 V C -2.323 173.812 176.094 0.068 0.000 1.070 421 V CA -2.802 59.541 62.300 0.073 0.000 0.976 421 V CB 1.581 33.433 31.823 0.049 0.000 1.038 421 V HN 0.426 nan 8.190 nan 0.000 0.446 422 P HA 0.322 nan 4.420 nan 0.000 0.269 422 P C -0.653 176.688 177.300 0.068 0.000 1.215 422 P CA -0.006 63.114 63.100 0.034 0.000 0.780 422 P CB 0.835 32.538 31.700 0.004 0.000 0.898 423 I N 1.693 122.313 120.570 0.084 0.000 2.336 423 I HA 0.205 4.375 4.170 -0.000 0.000 0.292 423 I C 0.722 176.900 176.117 0.102 0.000 0.991 423 I CA -0.274 61.103 61.300 0.129 0.000 1.227 423 I CB 0.859 38.970 38.000 0.185 0.000 1.366 423 I HN 0.245 nan 8.210 nan 0.000 0.466 424 E N 7.559 127.818 120.200 0.098 0.000 2.121 424 E HA 0.392 4.742 4.350 -0.000 0.000 0.255 424 E C -0.441 176.204 176.600 0.074 0.000 0.906 424 E CA -0.346 56.096 56.400 0.068 0.000 0.745 424 E CB 1.293 31.020 29.700 0.046 0.000 1.155 424 E HN 0.525 nan 8.360 nan 0.000 0.424 425 I N -1.076 119.541 120.570 0.079 0.000 3.775 425 I HA 0.623 4.793 4.170 -0.000 0.000 0.272 425 I C -0.536 175.607 176.117 0.043 0.000 1.292 425 I CA -1.058 60.283 61.300 0.068 0.000 1.050 425 I CB 1.554 39.623 38.000 0.115 0.000 1.422 425 I HN 0.068 nan 8.210 nan 0.000 0.561 426 K N 1.644 122.069 120.400 0.041 0.000 2.656 426 K HA 0.542 4.861 4.320 -0.000 0.000 0.253 426 K C -1.690 174.951 176.600 0.069 0.000 1.002 426 K CA -0.385 55.928 56.287 0.044 0.000 0.880 426 K CB 1.769 34.291 32.500 0.036 0.000 1.232 426 K HN 0.584 nan 8.250 nan 0.000 0.456 427 I N 2.767 123.384 120.570 0.078 0.000 2.440 427 I HA 0.226 4.396 4.170 -0.000 0.000 0.294 427 I C -0.025 176.194 176.117 0.170 0.000 0.995 427 I CA -0.694 60.687 61.300 0.135 0.000 1.306 427 I CB 1.673 39.726 38.000 0.089 0.000 1.407 427 I HN 0.503 nan 8.210 nan 0.000 0.501 428 Q N 3.688 123.644 119.800 0.261 0.000 2.282 428 Q HA 0.679 5.019 4.340 -0.000 0.000 0.260 428 Q C -0.699 175.529 176.000 0.379 0.000 0.964 428 Q CA -0.530 55.422 55.803 0.249 0.000 0.880 428 Q CB 2.119 30.980 28.738 0.204 0.000 1.286 428 Q HN 0.769 nan 8.270 nan 0.000 0.445 429 G N 3.224 112.199 108.800 0.292 0.000 2.753 429 G HA2 0.521 4.481 3.960 -0.000 0.000 0.282 429 G HA3 0.521 4.481 3.960 -0.000 0.000 0.282 429 G C -1.215 173.792 174.900 0.177 0.000 1.512 429 G CA -0.586 44.719 45.100 0.341 0.000 1.076 429 G HN 0.479 nan 8.290 nan 0.000 0.545 430 K N 1.121 121.591 120.400 0.117 0.000 2.295 430 K HA 0.624 4.944 4.320 -0.000 0.000 0.239 430 K C -0.459 176.169 176.600 0.047 0.000 0.991 430 K CA -0.910 55.421 56.287 0.072 0.000 0.845 430 K CB 3.041 35.576 32.500 0.058 0.000 1.197 430 K HN 0.312 nan 8.250 nan 0.000 0.441 431 V N 1.084 121.019 119.914 0.036 0.000 2.686 431 V HA 0.324 4.444 4.120 -0.000 0.000 0.295 431 V C 0.848 176.948 176.094 0.009 0.000 1.055 431 V CA 1.574 63.887 62.300 0.023 0.000 1.050 431 V CB 0.548 32.383 31.823 0.021 0.000 0.984 431 V HN 1.033 nan 8.190 nan 0.000 0.482 432 G N 3.954 112.754 108.800 0.000 0.000 2.143 432 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.249 432 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.249 432 G C 0.395 175.282 174.900 -0.022 0.000 0.981 432 G CA 0.982 46.076 45.100 -0.009 0.000 0.665 432 G HN 1.541 nan 8.290 nan 0.000 0.528 433 S N -0.760 114.922 115.700 -0.030 0.000 2.430 433 S HA 0.612 5.082 4.470 -0.000 0.000 0.246 433 S C 0.357 174.906 174.600 -0.085 0.000 1.155 433 S CA -0.065 58.101 58.200 -0.057 0.000 1.054 433 S CB 0.753 63.916 63.200 -0.062 0.000 1.154 433 S HN 0.405 nan 8.310 nan 0.000 0.482 434 N N 1.189 119.797 118.700 -0.153 0.000 2.473 434 N HA 0.317 5.057 4.740 -0.000 0.000 0.291 434 N C -0.891 174.451 175.510 -0.281 0.000 1.083 434 N CA -0.370 52.592 53.050 -0.147 0.000 0.951 434 N CB 0.837 39.308 38.487 -0.028 0.000 1.164 434 N HN 0.542 nan 8.380 nan 0.000 0.480 435 N N 2.241 120.895 118.700 -0.076 0.000 2.238 435 N HA 0.114 4.854 4.740 -0.000 0.000 0.222 435 N C 0.027 175.623 175.510 0.143 0.000 1.133 435 N CA -0.052 53.018 53.050 0.033 0.000 0.854 435 N CB 0.931 39.439 38.487 0.036 0.000 1.041 435 N HN 0.481 nan 8.380 nan 0.000 0.510 436 K N -0.388 120.129 120.400 0.194 0.000 2.834 436 K HA 0.152 4.472 4.320 -0.000 0.000 0.226 436 K C -0.319 176.510 176.600 0.381 0.000 1.764 436 K CA 0.319 56.744 56.287 0.229 0.000 1.093 436 K CB 0.217 32.946 32.500 0.383 0.000 2.090 436 K HN -0.038 nan 8.250 nan 0.000 0.450 437 W N 1.856 123.349 121.300 0.322 0.000 2.311 437 W HA 0.412 5.072 4.660 -0.000 0.000 0.310 437 W C -0.130 176.305 176.519 -0.139 0.000 1.274 437 W CA -0.293 57.160 57.345 0.178 0.000 1.215 437 W CB 0.138 29.541 29.460 -0.096 0.000 1.227 437 W HN -0.101 nan 8.180 nan 0.000 0.523 438 F N 0.909 120.875 119.950 0.026 0.000 2.579 438 F HA 0.382 4.909 4.527 -0.000 0.000 0.324 438 F C 0.328 176.105 175.800 -0.039 0.000 1.058 438 F CA -1.537 56.465 58.000 0.004 0.000 0.944 438 F CB 1.300 40.404 39.000 0.174 0.000 1.245 438 F HN 0.214 nan 8.300 nan 0.000 0.477 439 H N -0.035 119.164 119.070 0.214 0.000 2.481 439 H HA 0.586 5.142 4.556 -0.000 0.000 0.339 439 H C -0.785 174.627 175.328 0.141 0.000 1.131 439 H CA -0.852 55.277 56.048 0.135 0.000 1.301 439 H CB 1.557 31.403 29.762 0.141 0.000 1.476 439 H HN 0.249 nan 8.280 nan 0.000 0.529 440 V N 4.592 124.622 119.914 0.194 0.000 2.539 440 V HA 0.100 4.220 4.120 -0.000 0.000 0.292 440 V C 0.698 176.808 176.094 0.027 0.000 1.045 440 V CA -0.007 62.339 62.300 0.077 0.000 0.945 440 V CB 1.324 33.112 31.823 -0.058 0.000 0.993 440 V HN 0.670 nan 8.190 nan 0.000 0.464 441 I N 1.009 121.596 120.570 0.028 0.000 5.440 441 I HA 0.293 4.463 4.170 -0.000 0.000 0.231 441 I C 0.627 176.729 176.117 -0.024 0.000 0.932 441 I CA -0.012 61.293 61.300 0.008 0.000 1.720 441 I CB 0.075 38.097 38.000 0.037 0.000 1.458 441 I HN 0.563 nan 8.210 nan 0.000 0.463 442 D N -0.093 120.303 120.400 -0.007 0.000 2.529 442 D HA 0.467 5.107 4.640 -0.000 0.000 0.273 442 D C -0.999 175.293 176.300 -0.013 0.000 1.197 442 D CA 0.105 54.097 54.000 -0.013 0.000 1.070 442 D CB 1.514 42.314 40.800 0.001 0.000 1.134 442 D HN 0.173 nan 8.370 nan 0.000 0.590 443 T N -0.296 114.255 114.554 -0.006 0.000 2.885 443 T HA 0.235 4.585 4.350 -0.000 0.000 0.322 443 T C -0.167 174.543 174.700 0.016 0.000 1.387 443 T CA -0.679 61.425 62.100 0.008 0.000 1.041 443 T CB 1.727 70.596 68.868 0.001 0.000 1.287 443 T HN 0.240 nan 8.240 nan 0.000 0.491 444 D N 0.789 121.204 120.400 0.026 0.000 2.320 444 D HA 0.060 4.700 4.640 -0.000 0.000 0.228 444 D C 0.617 176.934 176.300 0.029 0.000 0.978 444 D CA 0.694 54.708 54.000 0.024 0.000 0.905 444 D CB 0.461 41.274 40.800 0.022 0.000 1.051 444 D HN 0.266 nan 8.370 nan 0.000 0.471 445 K N 0.749 121.173 120.400 0.040 0.000 2.263 445 K HA 0.534 4.854 4.320 -0.000 0.000 0.272 445 K C -1.421 175.220 176.600 0.068 0.000 1.033 445 K CA -0.261 56.055 56.287 0.047 0.000 0.884 445 K CB 1.213 33.741 32.500 0.046 0.000 1.107 445 K HN 0.031 nan 8.250 nan 0.000 0.460 446 A N 3.927 126.787 122.820 0.066 0.000 2.594 446 A HA 0.293 4.613 4.320 -0.000 0.000 0.296 446 A C -0.809 176.826 177.584 0.086 0.000 1.061 446 A CA -0.716 51.374 52.037 0.089 0.000 0.689 446 A CB 1.164 20.206 19.000 0.070 0.000 1.280 446 A HN 0.701 nan 8.150 nan 0.000 0.406 447 L N 1.793 123.086 121.223 0.116 0.000 2.145 447 L HA 0.257 4.597 4.340 -0.000 0.000 0.201 447 L C 0.638 177.566 176.870 0.097 0.000 1.075 447 L CA 1.551 56.453 54.840 0.104 0.000 0.773 447 L CB 0.098 42.231 42.059 0.122 0.000 0.936 447 L HN 0.539 nan 8.230 nan 0.000 0.451 448 V N 2.448 122.437 119.914 0.124 0.000 2.498 448 V HA 0.169 4.289 4.120 -0.000 0.000 0.279 448 V C -0.997 175.132 176.094 0.058 0.000 1.048 448 V CA -0.970 61.390 62.300 0.100 0.000 0.967 448 V CB 0.942 32.847 31.823 0.138 0.000 0.988 448 V HN 0.258 nan 8.190 nan 0.000 0.473 449 P HA -0.199 nan 4.420 nan 0.000 0.219 449 P C 1.107 178.405 177.300 -0.002 0.000 1.153 449 P CA 2.157 65.267 63.100 0.017 0.000 0.865 449 P CB 0.350 32.058 31.700 0.013 0.000 0.788 450 G N -1.088 107.700 108.800 -0.020 0.000 2.798 450 G HA2 0.189 4.149 3.960 -0.000 0.000 0.200 450 G HA3 0.189 4.149 3.960 -0.000 0.000 0.200 450 G C 0.705 175.543 174.900 -0.104 0.000 1.092 450 G CA -0.193 44.871 45.100 -0.061 0.000 0.800 450 G HN 0.170 nan 8.290 nan 0.000 0.566 451 I N 3.892 124.393 120.570 -0.115 0.000 2.533 451 I HA 0.186 4.355 4.170 -0.000 0.000 0.284 451 I C -1.868 174.223 176.117 -0.044 0.000 1.109 451 I CA -1.719 59.462 61.300 -0.198 0.000 1.412 451 I CB 1.283 39.116 38.000 -0.278 0.000 1.396 451 I HN 0.060 nan 8.210 nan 0.000 0.543 452 P HA -0.013 nan 4.420 nan 0.000 0.276 452 P C -0.629 176.849 177.300 0.298 0.000 1.230 452 P CA -0.242 62.930 63.100 0.120 0.000 0.776 452 P CB 0.784 32.564 31.700 0.134 0.000 0.888 453 D N 2.226 122.780 120.400 0.257 0.000 2.487 453 D HA 0.094 4.734 4.640 -0.000 0.000 0.243 453 D C 1.535 178.016 176.300 0.301 0.000 1.154 453 D CA 1.947 56.112 54.000 0.277 0.000 0.876 453 D CB -0.088 40.812 40.800 0.168 0.000 1.161 453 D HN 0.727 nan 8.370 nan 0.000 0.478 454 G N 4.427 113.430 108.800 0.339 0.000 2.232 454 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.226 454 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.226 454 G C 0.471 175.615 174.900 0.407 0.000 0.996 454 G CA 0.006 45.277 45.100 0.284 0.000 0.626 454 G HN 0.610 nan 8.290 nan 0.000 0.509 455 W N 4.479 125.993 121.300 0.356 0.000 2.476 455 W HA 0.281 4.941 4.660 -0.000 0.000 0.338 455 W C -1.483 175.262 176.519 0.375 0.000 1.328 455 W CA -0.014 57.496 57.345 0.275 0.000 1.300 455 W CB 0.201 29.715 29.460 0.090 0.000 1.252 455 W HN 0.237 nan 8.180 nan 0.000 0.568 456 P HA -0.165 nan 4.420 nan 0.000 0.263 456 P C -0.090 177.272 177.300 0.103 0.000 1.175 456 P CA 0.780 63.674 63.100 -0.343 0.000 0.761 456 P CB 0.540 31.464 31.700 -1.295 0.000 0.794 457 D N 1.787 122.353 120.400 0.275 0.000 3.110 457 D HA 0.152 4.792 4.640 -0.000 0.000 0.254 457 D C -0.479 176.050 176.300 0.381 0.000 1.283 457 D CA -0.370 53.945 54.000 0.526 0.000 0.944 457 D CB -0.288 40.807 40.800 0.492 0.000 1.066 457 D HN 0.132 nan 8.370 nan 0.000 0.496 458 T N -0.836 113.924 114.554 0.343 0.000 2.853 458 T HA 0.477 4.827 4.350 -0.000 0.000 0.311 458 T C -0.918 174.018 174.700 0.393 0.000 1.307 458 T CA -0.553 61.787 62.100 0.401 0.000 1.019 458 T CB 2.492 71.684 68.868 0.539 0.000 1.264 458 T HN 0.136 nan 8.240 nan 0.000 0.497 459 T N 0.762 115.524 114.554 0.346 0.000 2.865 459 T HA 0.701 5.051 4.350 -0.000 0.000 0.294 459 T C -0.568 174.288 174.700 0.261 0.000 1.119 459 T CA -1.006 61.274 62.100 0.299 0.000 1.007 459 T CB 0.516 69.528 68.868 0.241 0.000 1.225 459 T HN 0.650 nan 8.240 nan 0.000 0.515 460 I N 2.323 123.029 120.570 0.226 0.000 2.815 460 I HA 0.274 4.444 4.170 -0.000 0.000 0.291 460 I C -1.283 174.908 176.117 0.123 0.000 1.209 460 I CA -1.407 59.996 61.300 0.172 0.000 1.431 460 I CB 0.205 38.295 38.000 0.151 0.000 1.351 460 I HN 0.477 nan 8.210 nan 0.000 0.585 461 P HA -0.091 nan 4.420 nan 0.000 0.214 461 P C -0.047 177.279 177.300 0.043 0.000 1.162 461 P CA 1.449 64.593 63.100 0.073 0.000 0.879 461 P CB 0.143 31.881 31.700 0.063 0.000 0.786 462 D N -0.650 119.765 120.400 0.025 0.000 2.553 462 D HA 0.160 4.800 4.640 -0.000 0.000 0.249 462 D C 0.165 176.457 176.300 -0.013 0.000 1.062 462 D CA -0.459 53.544 54.000 0.004 0.000 1.085 462 D CB 1.363 42.160 40.800 -0.004 0.000 1.350 462 D HN 0.171 nan 8.370 nan 0.000 0.575 463 E N 0.196 120.378 120.200 -0.030 0.000 2.266 463 E HA 0.466 4.816 4.350 -0.000 0.000 0.277 463 E C -0.703 175.853 176.600 -0.073 0.000 1.018 463 E CA -0.165 56.201 56.400 -0.057 0.000 0.840 463 E CB 1.356 31.022 29.700 -0.057 0.000 1.082 463 E HN 0.234 nan 8.360 nan 0.000 0.395 464 T N 1.772 116.254 114.554 -0.120 0.000 2.816 464 T HA 0.370 4.720 4.350 -0.000 0.000 0.299 464 T C -0.618 173.952 174.700 -0.217 0.000 1.230 464 T CA -0.949 61.073 62.100 -0.131 0.000 1.007 464 T CB 1.612 70.432 68.868 -0.081 0.000 1.289 464 T HN 0.324 nan 8.240 nan 0.000 0.508 465 K N 0.876 121.146 120.400 -0.215 0.000 2.118 465 K HA 0.632 4.952 4.320 -0.000 0.000 0.267 465 K C 0.279 176.696 176.600 -0.306 0.000 0.991 465 K CA -0.688 55.452 56.287 -0.245 0.000 0.916 465 K CB 0.880 33.271 32.500 -0.182 0.000 1.041 465 K HN 0.643 nan 8.250 nan 0.000 0.455 466 A N 2.511 125.166 122.820 -0.275 0.000 3.004 466 A HA 0.015 4.335 4.320 -0.000 0.000 0.254 466 A C -0.173 177.458 177.584 0.079 0.000 1.857 466 A CA 0.193 52.138 52.037 -0.153 0.000 1.460 466 A CB -1.049 17.959 19.000 0.013 0.000 0.963 466 A HN 0.568 nan 8.150 nan 0.000 0.624 467 T N 1.646 116.171 114.554 -0.048 0.000 2.875 467 T HA 0.344 4.694 4.350 -0.000 0.000 0.284 467 T C 0.295 175.060 174.700 0.108 0.000 0.995 467 T CA -0.580 61.480 62.100 -0.067 0.000 1.060 467 T CB 0.702 69.373 68.868 -0.329 0.000 0.967 467 T HN 0.741 nan 8.240 nan 0.000 0.476 468 N N 1.114 119.922 118.700 0.180 0.000 2.454 468 N HA 0.466 5.206 4.740 -0.000 0.000 0.260 468 N C 0.181 175.872 175.510 0.301 0.000 1.218 468 N CA -0.505 52.701 53.050 0.260 0.000 0.904 468 N CB 0.586 39.163 38.487 0.149 0.000 1.065 468 N HN 0.838 nan 8.380 nan 0.000 0.462 469 G N 0.238 109.271 108.800 0.390 0.000 2.663 469 G HA2 0.550 4.510 3.960 -0.000 0.000 0.299 469 G HA3 0.550 4.510 3.960 -0.000 0.000 0.299 469 G C -1.512 173.533 174.900 0.242 0.000 1.372 469 G CA -0.814 44.478 45.100 0.319 0.000 0.781 469 G HN 0.613 nan 8.290 nan 0.000 0.491 470 N N -1.391 117.343 118.700 0.056 0.000 3.039 470 N HA 0.380 5.120 4.740 -0.000 0.000 0.257 470 N C -1.228 174.131 175.510 -0.251 0.000 1.497 470 N CA -0.675 52.400 53.050 0.042 0.000 0.861 470 N CB 1.521 40.057 38.487 0.081 0.000 1.479 470 N HN 0.310 nan 8.380 nan 0.000 0.547 471 F N 1.650 121.571 119.950 -0.049 0.000 2.602 471 F HA 0.081 4.608 4.527 -0.000 0.000 0.367 471 F C 1.144 176.671 175.800 -0.456 0.000 1.126 471 F CA 0.580 58.406 58.000 -0.289 0.000 1.321 471 F CB 0.321 39.268 39.000 -0.089 0.000 1.094 471 F HN 0.362 nan 8.300 nan 0.000 0.594 472 S N 2.063 117.455 115.700 -0.514 0.000 2.441 472 S HA 0.369 4.839 4.470 -0.000 0.000 0.187 472 S C -1.473 172.745 174.600 -0.637 0.000 0.917 472 S CA -0.938 56.961 58.200 -0.502 0.000 1.078 472 S CB -0.686 62.282 63.200 -0.386 0.000 1.379 472 S HN 0.405 nan 8.310 nan 0.000 0.399 473 Y N 1.751 121.658 120.300 -0.656 0.000 2.342 473 Y HA 0.715 5.264 4.550 -0.000 0.000 0.334 473 Y C 1.403 177.074 175.900 -0.381 0.000 1.067 473 Y CA 0.001 57.724 58.100 -0.628 0.000 1.128 473 Y CB 1.122 39.041 38.460 -0.902 0.000 1.200 473 Y HN 0.821 nan 8.280 nan 0.000 0.464 474 G N 1.597 110.343 108.800 -0.091 0.000 2.771 474 G HA2 -0.032 3.927 3.960 -0.000 0.000 0.242 474 G HA3 -0.032 3.927 3.960 -0.000 0.000 0.242 474 G C 0.849 175.859 174.900 0.184 0.000 1.233 474 G CA -0.317 44.828 45.100 0.075 0.000 0.858 474 G HN 0.789 nan 8.290 nan 0.000 0.591 475 E N -0.670 119.628 120.200 0.164 0.000 2.347 475 E HA -0.118 4.232 4.350 -0.000 0.000 0.196 475 E C 1.643 178.384 176.600 0.234 0.000 1.008 475 E CA 0.960 57.465 56.400 0.175 0.000 0.852 475 E CB -0.540 29.225 29.700 0.107 0.000 0.783 475 E HN 0.361 nan 8.360 nan 0.000 0.505 476 S N -0.344 115.524 115.700 0.280 0.000 3.456 476 S HA 0.228 4.698 4.470 -0.000 0.000 0.229 476 S C -0.206 174.546 174.600 0.254 0.000 1.416 476 S CA -0.689 57.641 58.200 0.216 0.000 1.197 476 S CB -0.630 62.651 63.200 0.135 0.000 1.201 476 S HN 0.171 nan 8.310 nan 0.000 0.479 477 Y N 0.719 121.103 120.300 0.141 0.000 2.340 477 Y HA 0.525 5.075 4.550 -0.000 0.000 0.094 477 Y C 0.468 176.447 175.900 0.131 0.000 1.091 477 Y CA -1.065 57.136 58.100 0.169 0.000 1.743 477 Y CB 0.087 38.783 38.460 0.393 0.000 1.093 477 Y HN 0.132 nan 8.280 nan 0.000 0.228 478 R N 1.123 121.890 120.500 0.445 0.000 3.266 478 R HA 0.514 4.854 4.340 -0.000 0.000 0.224 478 R C -0.271 176.133 176.300 0.174 0.000 1.525 478 R CA 0.541 56.796 56.100 0.257 0.000 1.364 478 R CB -0.210 30.306 30.300 0.360 0.000 1.276 478 R HN 0.552 nan 8.270 nan 0.000 0.660 479 A N -0.436 122.456 122.820 0.120 0.000 2.736 479 A HA 0.495 4.815 4.320 -0.000 0.000 0.222 479 A C 0.644 178.258 177.584 0.050 0.000 1.267 479 A CA 0.356 52.442 52.037 0.081 0.000 1.026 479 A CB 0.493 19.549 19.000 0.094 0.000 1.281 479 A HN 0.601 nan 8.150 nan 0.000 0.577 480 G N -0.358 108.467 108.800 0.042 0.000 2.562 480 G HA2 0.448 4.408 3.960 -0.000 0.000 0.190 480 G HA3 0.448 4.408 3.960 -0.000 0.000 0.190 480 G C 0.077 174.977 174.900 0.001 0.000 1.196 480 G CA 0.810 45.920 45.100 0.018 0.000 0.986 480 G HN 0.994 nan 8.290 nan 0.000 0.512 481 S N 0.019 115.712 115.700 -0.011 0.000 2.843 481 S HA 0.391 4.861 4.470 -0.000 0.000 0.249 481 S C 0.614 175.191 174.600 -0.040 0.000 1.047 481 S CA 0.694 58.875 58.200 -0.030 0.000 1.042 481 S CB 0.004 63.188 63.200 -0.027 0.000 0.936 481 S HN 0.737 nan 8.310 nan 0.000 0.531 482 T N 2.844 117.378 114.554 -0.034 0.000 2.589 482 T HA 0.229 4.579 4.350 -0.000 0.000 0.342 482 T C 0.943 175.596 174.700 -0.079 0.000 1.044 482 T CA 0.111 62.186 62.100 -0.041 0.000 1.020 482 T CB 0.046 68.902 68.868 -0.020 0.000 1.070 482 T HN 0.470 nan 8.240 nan 0.000 0.524 483 T N -0.165 114.341 114.554 -0.080 0.000 3.057 483 T HA 0.650 5.000 4.350 -0.000 0.000 0.312 483 T C 0.095 174.689 174.700 -0.176 0.000 1.227 483 T CA -0.616 61.420 62.100 -0.107 0.000 0.929 483 T CB 0.171 68.997 68.868 -0.070 0.000 1.986 483 T HN 0.476 nan 8.240 nan 0.000 0.579 484 I N 0.108 120.577 120.570 -0.167 0.000 2.722 484 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 484 I C -0.977 175.086 176.117 -0.089 0.000 1.267 484 I CA -0.777 60.383 61.300 -0.234 0.000 1.036 484 I CB 2.408 40.190 38.000 -0.364 0.000 1.281 484 I HN 0.294 nan 8.210 nan 0.000 0.423 485 K N 6.096 126.489 120.400 -0.013 0.000 2.323 485 K HA 0.395 4.715 4.320 -0.000 0.000 0.259 485 K C -2.100 174.546 176.600 0.077 0.000 0.947 485 K CA -1.573 54.733 56.287 0.031 0.000 0.819 485 K CB 2.159 34.682 32.500 0.038 0.000 1.109 485 K HN 0.157 nan 8.250 nan 0.000 0.429 486 P HA -0.122 nan 4.420 nan 0.000 0.229 486 P C -0.036 177.282 177.300 0.031 0.000 1.150 486 P CA 1.167 64.298 63.100 0.052 0.000 0.765 486 P CB 0.285 32.002 31.700 0.027 0.000 0.783 487 N N -1.154 117.564 118.700 0.030 0.000 2.336 487 N HA -0.075 4.665 4.740 -0.000 0.000 0.177 487 N C 1.564 177.073 175.510 -0.001 0.000 1.018 487 N CA 0.655 53.708 53.050 0.004 0.000 0.878 487 N CB -0.453 38.037 38.487 0.005 0.000 0.997 487 N HN 0.080 nan 8.380 nan 0.000 0.433 488 E N 0.984 121.220 120.200 0.060 0.000 2.033 488 E HA -0.163 4.187 4.350 -0.000 0.000 0.199 488 E C 0.434 177.007 176.600 -0.044 0.000 1.011 488 E CA 0.810 57.255 56.400 0.075 0.000 0.815 488 E CB -0.821 29.039 29.700 0.267 0.000 0.755 488 E HN 0.300 nan 8.360 nan 0.000 0.451 489 N N 1.070 119.755 118.700 -0.024 0.000 2.427 489 N HA -0.060 4.680 4.740 -0.000 0.000 0.269 489 N C -0.367 174.926 175.510 -0.362 0.000 1.235 489 N CA 0.336 53.195 53.050 -0.317 0.000 0.934 489 N CB 0.686 39.089 38.487 -0.140 0.000 1.121 489 N HN -0.183 nan 8.380 nan 0.000 0.480 490 S N 2.139 117.539 115.700 -0.499 0.000 2.664 490 S HA 0.138 4.608 4.470 -0.000 0.000 0.245 490 S C -0.489 173.718 174.600 -0.656 0.000 1.019 490 S CA -0.512 57.411 58.200 -0.461 0.000 0.996 490 S CB -0.205 62.770 63.200 -0.374 0.000 0.878 490 S HN 0.588 nan 8.310 nan 0.000 0.493 491 T N 3.178 117.264 114.554 -0.780 0.000 2.771 491 T HA 0.076 4.426 4.350 -0.000 0.000 0.277 491 T C 1.066 175.313 174.700 -0.755 0.000 0.919 491 T CA -0.075 61.461 62.100 -0.940 0.000 1.163 491 T CB 0.118 68.297 68.868 -1.147 0.000 0.876 491 T HN 0.384 nan 8.240 nan 0.000 0.545 492 H N 2.554 121.322 119.070 -0.504 0.000 2.400 492 H HA -0.162 4.394 4.556 -0.000 0.000 0.295 492 H C 1.343 176.576 175.328 -0.159 0.000 1.118 492 H CA 1.417 57.314 56.048 -0.252 0.000 1.256 492 H CB -0.215 29.499 29.762 -0.080 0.000 1.365 492 H HN 0.826 nan 8.280 nan 0.000 0.502 493 F N 1.790 121.639 119.950 -0.169 0.000 2.898 493 F HA 0.280 4.807 4.527 -0.000 0.000 0.290 493 F C 0.527 176.264 175.800 -0.106 0.000 1.195 493 F CA -1.158 56.718 58.000 -0.206 0.000 1.387 493 F CB -0.580 37.992 39.000 -0.713 0.000 0.976 493 F HN -0.151 nan 8.300 nan 0.000 0.510 494 K N -0.167 120.119 120.400 -0.190 0.000 2.382 494 K HA 0.528 4.848 4.320 -0.000 0.000 0.275 494 K C 1.068 177.658 176.600 -0.016 0.000 1.009 494 K CA 0.295 56.491 56.287 -0.151 0.000 0.970 494 K CB 0.697 33.091 32.500 -0.176 0.000 0.934 494 K HN 0.490 nan 8.250 nan 0.000 0.479 495 G N 1.426 110.142 108.800 -0.140 0.000 2.241 495 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.244 495 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.244 495 G C 0.332 175.208 174.900 -0.039 0.000 0.998 495 G CA 0.329 45.355 45.100 -0.123 0.000 0.621 495 G HN 1.103 nan 8.290 nan 0.000 0.519 496 T N -1.356 113.252 114.554 0.091 0.000 2.813 496 T HA 0.549 4.899 4.350 -0.000 0.000 0.297 496 T C 0.002 174.790 174.700 0.146 0.000 1.036 496 T CA -0.203 62.050 62.100 0.255 0.000 1.044 496 T CB 1.309 70.378 68.868 0.334 0.000 0.993 496 T HN 0.348 nan 8.240 nan 0.000 0.535 497 Y N 0.491 120.847 120.300 0.093 0.000 2.335 497 Y HA 0.460 5.010 4.550 -0.000 0.000 0.339 497 Y C 0.556 176.420 175.900 -0.061 0.000 0.987 497 Y CA -1.388 56.758 58.100 0.076 0.000 1.140 497 Y CB 0.536 39.036 38.460 0.066 0.000 1.173 497 Y HN 0.514 nan 8.280 nan 0.000 0.486 498 I N 4.860 125.435 120.570 0.009 0.000 2.533 498 I HA 0.189 4.359 4.170 -0.000 0.000 0.284 498 I C -0.379 175.693 176.117 -0.076 0.000 1.109 498 I CA -0.020 61.118 61.300 -0.270 0.000 1.412 498 I CB -0.076 37.856 38.000 -0.112 0.000 1.396 498 I HN 0.628 nan 8.210 nan 0.000 0.543 499 C N 3.375 122.554 119.300 -0.202 0.000 2.817 499 C HA 0.630 5.090 4.460 -0.000 0.000 0.385 499 C C 0.463 175.389 174.990 -0.107 0.000 1.050 499 C CA -0.986 58.002 59.018 -0.051 0.000 1.245 499 C CB 0.051 27.807 27.740 0.028 0.000 1.706 499 C HN 0.986 nan 8.230 nan 0.000 0.488 500 G N 2.084 110.851 108.800 -0.055 0.000 2.760 500 G HA2 0.462 4.422 3.960 -0.000 0.000 0.236 500 G HA3 0.462 4.422 3.960 -0.000 0.000 0.236 500 G C -0.082 174.779 174.900 -0.065 0.000 1.243 500 G CA 1.027 46.094 45.100 -0.055 0.000 0.850 500 G HN 1.465 nan 8.290 nan 0.000 0.595 501 T N -1.165 113.352 114.554 -0.062 0.000 2.739 501 T HA 0.462 4.811 4.350 -0.000 0.000 0.303 501 T C -1.710 172.964 174.700 -0.043 0.000 1.389 501 T CA -0.602 61.460 62.100 -0.063 0.000 1.001 501 T CB 1.350 70.153 68.868 -0.108 0.000 1.436 501 T HN 0.714 nan 8.240 nan 0.000 0.500 502 L N 2.754 123.955 121.223 -0.036 0.000 2.353 502 L HA 0.683 5.023 4.340 -0.000 0.000 0.270 502 L C -0.295 176.563 176.870 -0.020 0.000 1.003 502 L CA -0.028 54.799 54.840 -0.022 0.000 0.862 502 L CB 1.185 43.233 42.059 -0.018 0.000 1.221 502 L HN 0.619 nan 8.230 nan 0.000 0.430 503 S N 2.185 117.877 115.700 -0.013 0.000 2.601 503 S HA 0.672 5.142 4.470 -0.000 0.000 0.271 503 S C -0.007 174.595 174.600 0.003 0.000 1.305 503 S CA -0.363 57.835 58.200 -0.003 0.000 1.022 503 S CB 1.280 64.490 63.200 0.017 0.000 0.940 503 S HN 0.654 nan 8.310 nan 0.000 0.525 504 T N 1.263 115.821 114.554 0.007 0.000 4.209 504 T HA 0.200 4.550 4.350 -0.000 0.000 0.319 504 T C -0.944 173.763 174.700 0.012 0.000 0.730 504 T CA -0.442 61.663 62.100 0.008 0.000 0.949 504 T CB 0.350 69.221 68.868 0.005 0.000 1.110 504 T HN 0.440 nan 8.240 nan 0.000 0.470 505 V N 3.732 123.654 119.914 0.014 0.000 2.834 505 V HA 0.611 4.731 4.120 -0.000 0.000 0.301 505 V C 0.622 176.727 176.094 0.017 0.000 1.066 505 V CA -0.251 62.060 62.300 0.018 0.000 1.052 505 V CB 1.459 33.293 31.823 0.018 0.000 1.021 505 V HN 0.957 nan 8.190 nan 0.000 0.480 506 E N 3.704 123.916 120.200 0.021 0.000 2.349 506 E HA 0.447 4.797 4.350 -0.000 0.000 0.262 506 E C -1.052 175.559 176.600 0.018 0.000 1.088 506 E CA -0.544 55.867 56.400 0.019 0.000 0.899 506 E CB 1.136 30.850 29.700 0.022 0.000 1.044 506 E HN 0.652 nan 8.360 nan 0.000 0.420 507 I N 4.105 124.684 120.570 0.015 0.000 2.468 507 I HA 0.277 4.447 4.170 -0.000 0.000 0.285 507 I C -2.199 173.926 176.117 0.014 0.000 1.039 507 I CA -2.122 59.186 61.300 0.014 0.000 1.074 507 I CB 1.728 39.734 38.000 0.011 0.000 1.228 507 I HN 0.420 nan 8.210 nan 0.000 0.436 508 P HA 0.162 nan 4.420 nan 0.000 0.272 508 P C 0.217 177.524 177.300 0.011 0.000 1.223 508 P CA -0.311 62.798 63.100 0.014 0.000 0.784 508 P CB 0.763 32.472 31.700 0.016 0.000 0.923 509 E N 0.574 120.780 120.200 0.010 0.000 2.331 509 E HA -0.134 4.216 4.350 -0.000 0.000 0.199 509 E C 0.508 177.113 176.600 0.008 0.000 1.008 509 E CA 0.956 57.361 56.400 0.009 0.000 0.843 509 E CB -0.454 29.251 29.700 0.008 0.000 0.761 509 E HN 0.431 nan 8.360 nan 0.000 0.507 510 N N 0.479 119.185 118.700 0.009 0.000 2.723 510 N HA 0.002 4.742 4.740 -0.000 0.000 0.290 510 N C -1.154 174.362 175.510 0.010 0.000 1.882 510 N CA -0.339 52.716 53.050 0.009 0.000 0.851 510 N CB 0.346 38.838 38.487 0.009 0.000 1.234 510 N HN -0.160 nan 8.380 nan 0.000 0.491 511 D N 1.123 121.529 120.400 0.010 0.000 2.503 511 D HA -0.118 4.522 4.640 -0.000 0.000 0.280 511 D C 1.076 177.382 176.300 0.010 0.000 1.405 511 D CA 0.461 54.467 54.000 0.011 0.000 1.049 511 D CB 0.704 41.509 40.800 0.009 0.000 1.127 511 D HN 0.456 nan 8.370 nan 0.000 0.551 512 E N 2.957 123.164 120.200 0.011 0.000 2.004 512 E HA -0.129 4.221 4.350 -0.000 0.000 0.192 512 E C 0.731 177.337 176.600 0.010 0.000 0.987 512 E CA 0.932 57.338 56.400 0.010 0.000 0.822 512 E CB -0.081 29.625 29.700 0.011 0.000 0.779 512 E HN 0.641 nan 8.360 nan 0.000 0.458 513 Q N 0.526 120.333 119.800 0.012 0.000 2.526 513 Q HA 0.028 4.368 4.340 -0.000 0.000 0.207 513 Q C -0.260 175.746 176.000 0.011 0.000 1.078 513 Q CA -0.007 55.803 55.803 0.012 0.000 1.041 513 Q CB -0.301 28.446 28.738 0.015 0.000 1.228 513 Q HN 0.295 nan 8.270 nan 0.000 0.603 514 Q N 0.428 120.233 119.800 0.009 0.000 3.223 514 Q HA 0.157 4.497 4.340 -0.000 0.000 0.299 514 Q C 0.964 176.969 176.000 0.008 0.000 1.385 514 Q CA -0.137 55.670 55.803 0.007 0.000 0.942 514 Q CB -0.464 28.277 28.738 0.005 0.000 1.748 514 Q HN 0.513 nan 8.270 nan 0.000 0.523 515 I N 0.363 120.940 120.570 0.011 0.000 2.110 515 I HA -0.295 3.875 4.170 -0.000 0.000 0.236 515 I C 2.355 178.477 176.117 0.009 0.000 1.068 515 I CA 1.059 62.366 61.300 0.012 0.000 1.333 515 I CB -0.244 37.765 38.000 0.015 0.000 1.054 515 I HN 0.394 nan 8.210 nan 0.000 0.402 516 K N 0.760 121.165 120.400 0.008 0.000 2.228 516 K HA -0.226 4.094 4.320 -0.000 0.000 0.205 516 K C 1.863 178.465 176.600 0.004 0.000 1.045 516 K CA 1.978 58.269 56.287 0.006 0.000 0.931 516 K CB -0.131 32.372 32.500 0.006 0.000 0.727 516 K HN 0.331 nan 8.250 nan 0.000 0.458 517 T N 1.212 115.768 114.554 0.003 0.000 2.833 517 T HA -0.094 4.256 4.350 -0.000 0.000 0.269 517 T C 1.331 176.030 174.700 -0.002 0.000 1.054 517 T CA 1.262 63.362 62.100 0.000 0.000 1.135 517 T CB -0.043 68.825 68.868 0.000 0.000 0.869 517 T HN 0.346 nan 8.240 nan 0.000 0.466 518 E N 1.399 121.598 120.200 -0.002 0.000 2.086 518 E HA 0.150 4.500 4.350 -0.000 0.000 0.190 518 E C 2.548 179.147 176.600 -0.002 0.000 0.975 518 E CA 0.803 57.200 56.400 -0.006 0.000 0.813 518 E CB -0.529 29.167 29.700 -0.006 0.000 0.768 518 E HN 0.498 nan 8.360 nan 0.000 0.457 519 A N 1.399 124.220 122.820 0.002 0.000 2.186 519 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 519 A C 1.426 179.012 177.584 0.002 0.000 1.159 519 A CA 0.996 53.035 52.037 0.004 0.000 0.680 519 A CB -0.349 18.655 19.000 0.006 0.000 0.787 519 A HN 0.129 nan 8.150 nan 0.000 0.467 520 E N -0.913 119.288 120.200 0.001 0.000 2.423 520 E HA 0.169 4.519 4.350 -0.000 0.000 0.198 520 E C -0.545 176.054 176.600 -0.001 0.000 1.038 520 E CA -0.196 56.204 56.400 0.000 0.000 1.011 520 E CB 0.254 29.954 29.700 0.000 0.000 1.118 520 E HN 0.229 nan 8.360 nan 0.000 0.451 521 K N 1.193 121.592 120.400 -0.001 0.000 2.259 521 K HA 0.257 4.577 4.320 -0.000 0.000 0.252 521 K C -0.719 175.883 176.600 0.002 0.000 0.936 521 K CA -0.651 55.634 56.287 -0.002 0.000 0.810 521 K CB 1.081 33.576 32.500 -0.009 0.000 1.143 521 K HN -0.154 nan 8.250 nan 0.000 0.427 522 K N 1.576 121.978 120.400 0.004 0.000 2.412 522 K HA 0.138 4.458 4.320 -0.000 0.000 0.281 522 K C -0.247 176.362 176.600 0.014 0.000 1.027 522 K CA -0.035 56.256 56.287 0.008 0.000 0.989 522 K CB 0.555 33.060 32.500 0.008 0.000 0.935 522 K HN 0.556 nan 8.250 nan 0.000 0.475 523 S N 2.547 118.256 115.700 0.014 0.000 2.559 523 S HA -0.039 4.431 4.470 -0.000 0.000 0.282 523 S C 0.071 174.690 174.600 0.032 0.000 1.336 523 S CA -0.140 58.072 58.200 0.021 0.000 1.037 523 S CB 0.404 63.606 63.200 0.004 0.000 0.853 523 S HN 0.430 nan 8.310 nan 0.000 0.523 524 Q N 0.294 120.128 119.800 0.057 0.000 2.394 524 Q HA 0.326 4.666 4.340 -0.000 0.000 0.273 524 Q C -0.831 175.186 176.000 0.028 0.000 1.089 524 Q CA -0.649 55.199 55.803 0.075 0.000 0.812 524 Q CB 1.819 30.641 28.738 0.140 0.000 1.353 524 Q HN 0.537 nan 8.270 nan 0.000 0.438 525 T N 2.964 117.534 114.554 0.028 0.000 2.867 525 T HA 0.139 4.489 4.350 -0.000 0.000 0.297 525 T C 0.198 174.840 174.700 -0.097 0.000 0.989 525 T CA 0.559 62.629 62.100 -0.051 0.000 1.159 525 T CB 0.031 68.887 68.868 -0.020 0.000 0.928 525 T HN 0.279 nan 8.240 nan 0.000 0.538 526 M N 2.519 121.947 119.600 -0.286 0.000 2.371 526 M HA 0.388 4.868 4.480 -0.000 0.000 0.301 526 M C -0.805 175.245 176.300 -0.417 0.000 1.173 526 M CA -0.575 54.514 55.300 -0.353 0.000 1.020 526 M CB 0.981 33.252 32.600 -0.547 0.000 1.490 526 M HN 0.524 nan 8.290 nan 0.000 0.485 527 Y N 0.420 120.590 120.300 -0.216 0.000 2.658 527 Y HA 0.368 4.918 4.550 -0.000 0.000 0.362 527 Y C -0.172 175.705 175.900 -0.038 0.000 1.017 527 Y CA -0.684 57.352 58.100 -0.108 0.000 1.134 527 Y CB 0.231 38.581 38.460 -0.184 0.000 1.144 527 Y HN 0.289 nan 8.280 nan 0.000 0.655 528 V N 1.945 121.840 119.914 -0.031 0.000 3.178 528 V HA 0.262 4.382 4.120 -0.000 0.000 0.306 528 V C 0.246 176.366 176.094 0.044 0.000 1.107 528 V CA 0.283 62.533 62.300 -0.085 0.000 1.195 528 V CB 1.373 32.890 31.823 -0.511 0.000 0.993 528 V HN 0.408 nan 8.190 nan 0.000 0.493 529 V N 2.697 122.706 119.914 0.158 0.000 3.249 529 V HA 0.406 4.526 4.120 -0.000 0.000 0.268 529 V C -0.973 175.475 176.094 0.591 0.000 1.840 529 V CA -0.406 62.089 62.300 0.324 0.000 1.002 529 V CB 2.681 34.742 31.823 0.396 0.000 1.310 529 V HN 0.924 nan 8.190 nan 0.000 0.473 530 T N 2.700 117.551 114.554 0.497 0.000 2.791 530 T HA 0.952 5.302 4.350 -0.000 0.000 0.288 530 T C -0.307 174.566 174.700 0.287 0.000 0.999 530 T CA 0.327 62.679 62.100 0.421 0.000 0.952 530 T CB 1.095 70.172 68.868 0.348 0.000 0.938 530 T HN 1.593 nan 8.240 nan 0.000 0.444 531 A N 2.607 125.574 122.820 0.244 0.000 2.564 531 A HA 0.690 5.010 4.320 -0.000 0.000 0.291 531 A C -1.636 176.056 177.584 0.180 0.000 1.102 531 A CA -0.955 51.195 52.037 0.189 0.000 0.660 531 A CB 0.993 20.107 19.000 0.191 0.000 1.283 531 A HN 0.603 nan 8.150 nan 0.000 0.430 532 D N -0.110 120.377 120.400 0.146 0.000 2.304 532 D HA 0.578 5.218 4.640 -0.000 0.000 0.247 532 D C -1.617 174.849 176.300 0.276 0.000 1.089 532 D CA 0.926 55.022 54.000 0.161 0.000 0.910 532 D CB 1.281 42.125 40.800 0.074 0.000 1.199 532 D HN 0.295 nan 8.370 nan 0.000 0.426 533 F N 1.378 121.383 119.950 0.092 0.000 2.617 533 F HA 0.234 4.761 4.527 -0.000 0.000 0.325 533 F C 0.003 175.851 175.800 0.080 0.000 1.179 533 F CA -0.672 57.373 58.000 0.074 0.000 0.965 533 F CB 1.301 40.399 39.000 0.164 0.000 1.232 533 F HN 0.111 nan 8.300 nan 0.000 0.461 534 K N 4.555 124.670 120.400 -0.474 0.000 2.896 534 K HA 0.167 4.486 4.320 -0.000 0.000 0.210 534 K C 0.044 176.290 176.600 -0.591 0.000 1.116 534 K CA -0.034 56.031 56.287 -0.369 0.000 1.050 534 K CB 0.278 32.652 32.500 -0.211 0.000 0.812 534 K HN 0.762 nan 8.250 nan 0.000 0.462 535 D N -0.306 119.373 120.400 -1.201 0.000 2.673 535 D HA -0.220 4.420 4.640 -0.000 0.000 0.186 535 D C 0.674 176.597 176.300 -0.628 0.000 1.079 535 D CA 2.236 55.655 54.000 -0.969 0.000 1.050 535 D CB -0.261 40.302 40.800 -0.395 0.000 1.118 535 D HN 0.337 nan 8.370 nan 0.000 0.426 536 T N -0.637 113.600 114.554 -0.529 0.000 3.056 536 T HA 0.305 4.654 4.350 -0.000 0.000 0.243 536 T C 1.048 175.557 174.700 -0.319 0.000 0.995 536 T CA 0.195 62.101 62.100 -0.322 0.000 1.091 536 T CB 1.212 69.947 68.868 -0.221 0.000 0.990 536 T HN 0.112 nan 8.240 nan 0.000 0.464 537 I N 1.308 121.666 120.570 -0.353 0.000 2.740 537 I HA 0.537 4.707 4.170 -0.000 0.000 0.303 537 I C -1.193 174.769 176.117 -0.260 0.000 1.044 537 I CA -1.314 59.820 61.300 -0.277 0.000 1.064 537 I CB 2.766 40.653 38.000 -0.190 0.000 1.249 537 I HN -0.216 nan 8.210 nan 0.000 0.433 538 V N 4.837 124.607 119.914 -0.240 0.000 2.304 538 V HA 0.352 4.471 4.120 -0.000 0.000 0.278 538 V C -0.136 175.884 176.094 -0.123 0.000 1.018 538 V CA -0.733 61.462 62.300 -0.176 0.000 0.814 538 V CB 1.002 32.495 31.823 -0.550 0.000 1.021 538 V HN 0.615 nan 8.190 nan 0.000 0.440 539 K N 6.042 126.416 120.400 -0.042 0.000 2.164 539 K HA 0.504 4.824 4.320 -0.000 0.000 0.258 539 K C -2.667 173.938 176.600 0.009 0.000 0.951 539 K CA -1.924 54.345 56.287 -0.029 0.000 0.844 539 K CB 2.573 35.053 32.500 -0.034 0.000 1.099 539 K HN 0.322 nan 8.250 nan 0.000 0.435 540 P HA 0.000 nan 4.420 nan 0.000 0.271 540 P C -1.122 176.175 177.300 -0.005 0.000 1.226 540 P CA -0.101 63.021 63.100 0.036 0.000 0.765 540 P CB 0.968 32.692 31.700 0.039 0.000 0.835 541 Q N 2.194 122.011 119.800 0.029 0.000 2.290 541 Q HA 0.157 4.497 4.340 -0.000 0.000 0.269 541 Q C 0.873 176.924 176.000 0.085 0.000 1.016 541 Q CA -0.457 55.338 55.803 -0.013 0.000 0.754 541 Q CB 0.713 29.467 28.738 0.027 0.000 1.247 541 Q HN 0.585 nan 8.270 nan 0.000 0.451 542 H N 1.681 120.806 119.070 0.092 0.000 2.548 542 H HA 0.258 4.814 4.556 -0.000 0.000 0.268 542 H C -0.425 174.962 175.328 0.098 0.000 0.975 542 H CA -0.165 55.950 56.048 0.112 0.000 1.195 542 H CB 0.609 30.438 29.762 0.112 0.000 1.397 542 H HN 0.256 nan 8.280 nan 0.000 0.572 543 K N 2.244 122.880 120.400 0.395 0.000 2.183 543 K HA 0.196 4.516 4.320 -0.000 0.000 0.272 543 K C -0.188 176.467 176.600 0.092 0.000 1.113 543 K CA -0.358 56.063 56.287 0.223 0.000 0.949 543 K CB 1.070 33.689 32.500 0.199 0.000 1.365 543 K HN 0.256 nan 8.250 nan 0.000 0.420 544 I N 2.189 122.776 120.570 0.027 0.000 2.938 544 I HA -0.052 4.118 4.170 -0.000 0.000 0.285 544 I C 0.065 176.109 176.117 -0.121 0.000 1.182 544 I CA 0.747 61.974 61.300 -0.121 0.000 1.388 544 I CB 0.586 38.349 38.000 -0.395 0.000 1.390 544 I HN 0.718 nan 8.210 nan 0.000 0.600 545 S N 5.424 121.018 115.700 -0.176 0.000 2.587 545 S HA 0.417 4.887 4.470 -0.000 0.000 0.269 545 S C -2.408 172.067 174.600 -0.207 0.000 1.154 545 S CA -0.922 57.191 58.200 -0.144 0.000 0.824 545 S CB 1.704 64.856 63.200 -0.080 0.000 1.118 545 S HN 0.516 nan 8.310 nan 0.000 0.462 546 P HA -0.001 nan 4.420 nan 0.000 0.244 546 P C 0.269 177.454 177.300 -0.190 0.000 1.211 546 P CA 0.826 63.806 63.100 -0.201 0.000 0.760 546 P CB 0.100 31.719 31.700 -0.135 0.000 0.961 547 Q N 0.027 119.727 119.800 -0.166 0.000 2.388 547 Q HA 0.078 4.418 4.340 -0.000 0.000 0.204 547 Q C 1.408 177.326 176.000 -0.136 0.000 0.946 547 Q CA 0.877 56.585 55.803 -0.158 0.000 0.880 547 Q CB -0.525 28.140 28.738 -0.122 0.000 0.997 547 Q HN 0.144 nan 8.270 nan 0.000 0.552 548 K N 1.287 121.631 120.400 -0.094 0.000 2.699 548 K HA 0.108 4.428 4.320 -0.000 0.000 0.205 548 K C -0.081 176.510 176.600 -0.015 0.000 1.008 548 K CA 0.162 56.443 56.287 -0.009 0.000 1.100 548 K CB -0.783 31.723 32.500 0.010 0.000 0.878 548 K HN 0.081 nan 8.250 nan 0.000 0.496 549 L N 1.312 122.454 121.223 -0.137 0.000 2.282 549 L HA 0.242 4.582 4.340 -0.000 0.000 0.287 549 L C -0.251 176.666 176.870 0.079 0.000 1.075 549 L CA -0.933 53.750 54.840 -0.261 0.000 0.839 549 L CB 0.490 42.117 42.059 -0.722 0.000 1.219 549 L HN -0.110 nan 8.230 nan 0.000 0.434 550 V N 2.611 122.726 119.914 0.335 0.000 2.680 550 V HA 0.839 4.959 4.120 -0.000 0.000 0.309 550 V C -0.222 176.128 176.094 0.426 0.000 1.052 550 V CA -0.683 61.817 62.300 0.334 0.000 0.908 550 V CB 2.096 34.056 31.823 0.229 0.000 1.001 550 V HN 0.399 nan 8.190 nan 0.000 0.431 551 V N 2.650 122.758 119.914 0.323 0.000 2.919 551 V HA 0.834 4.954 4.120 -0.000 0.000 0.316 551 V C -1.032 175.174 176.094 0.186 0.000 1.077 551 V CA -0.800 61.627 62.300 0.211 0.000 0.977 551 V CB 1.744 33.596 31.823 0.049 0.000 1.039 551 V HN 1.387 nan 8.190 nan 0.000 0.441 552 Y N 4.623 124.855 120.300 -0.113 0.000 2.421 552 Y HA 0.830 5.380 4.550 -0.000 0.000 0.339 552 Y C -0.872 175.040 175.900 0.020 0.000 0.996 552 Y CA -1.130 56.800 58.100 -0.283 0.000 1.046 552 Y CB 1.903 39.685 38.460 -1.130 0.000 1.226 552 Y HN 1.016 nan 8.280 nan 0.000 0.445 553 F N 1.188 120.426 119.950 -1.187 0.000 3.737 553 F HA 0.309 4.836 4.527 -0.000 0.000 0.327 553 F C -0.545 174.856 175.800 -0.665 0.000 1.053 553 F CA -1.066 56.392 58.000 -0.905 0.000 0.825 553 F CB 0.513 39.268 39.000 -0.408 0.000 1.651 553 F HN 0.291 nan 8.300 nan 0.000 0.485 554 D N 0.589 120.584 120.400 -0.674 0.000 2.097 554 D HA 0.288 4.928 4.640 -0.000 0.000 0.197 554 D C 1.252 177.031 176.300 -0.869 0.000 0.984 554 D CA 2.365 56.001 54.000 -0.608 0.000 0.826 554 D CB -0.552 40.043 40.800 -0.341 0.000 0.973 554 D HN 1.036 nan 8.370 nan 0.000 0.460 555 G N 0.964 108.745 108.800 -1.698 0.000 2.914 555 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.254 555 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.254 555 G C -2.228 172.347 174.900 -0.542 0.000 1.449 555 G CA -0.223 43.956 45.100 -1.535 0.000 0.925 555 G HN 0.177 nan 8.290 nan 0.000 0.555 556 P HA 0.453 nan 4.420 nan 0.000 0.321 556 P C 0.281 177.643 177.300 0.103 0.000 1.304 556 P CA 0.026 63.093 63.100 -0.055 0.000 0.759 556 P CB 1.538 33.224 31.700 -0.022 0.000 1.385 557 E N -1.381 118.866 120.200 0.078 0.000 2.879 557 E HA 0.080 4.430 4.350 -0.000 0.000 0.206 557 E C 0.332 176.973 176.600 0.069 0.000 0.969 557 E CA -0.062 56.385 56.400 0.078 0.000 1.496 557 E CB 0.080 29.802 29.700 0.036 0.000 1.454 557 E HN 0.259 nan 8.360 nan 0.000 0.750 558 K N 1.683 122.114 120.400 0.051 0.000 2.244 558 K HA 0.037 4.357 4.320 -0.000 0.000 0.242 558 K C -0.076 176.561 176.600 0.062 0.000 1.082 558 K CA 0.364 56.678 56.287 0.045 0.000 0.841 558 K CB 0.185 32.704 32.500 0.032 0.000 1.129 558 K HN -0.051 nan 8.250 nan 0.000 0.516 559 D N 1.636 122.067 120.400 0.052 0.000 2.545 559 D HA 0.057 4.697 4.640 -0.000 0.000 0.227 559 D C -0.433 175.904 176.300 0.061 0.000 1.150 559 D CA 0.293 54.328 54.000 0.059 0.000 1.046 559 D CB -0.337 40.489 40.800 0.045 0.000 1.098 559 D HN 0.170 nan 8.370 nan 0.000 0.502 560 L N 0.640 121.910 121.223 0.078 0.000 2.325 560 L HA 0.355 4.695 4.340 -0.000 0.000 0.278 560 L C 0.561 177.480 176.870 0.082 0.000 1.023 560 L CA -0.615 54.266 54.840 0.069 0.000 0.811 560 L CB 1.807 43.901 42.059 0.060 0.000 1.249 560 L HN -0.067 nan 8.230 nan 0.000 0.431 561 T N 2.904 117.496 114.554 0.063 0.000 3.253 561 T HA 0.301 4.651 4.350 -0.000 0.000 0.391 561 T C -0.096 174.635 174.700 0.051 0.000 1.527 561 T CA -0.243 61.896 62.100 0.064 0.000 1.268 561 T CB 0.221 69.120 68.868 0.052 0.000 1.126 561 T HN 0.457 nan 8.240 nan 0.000 0.620 562 M N 3.701 123.334 119.600 0.055 0.000 2.120 562 M HA 0.372 4.852 4.480 -0.000 0.000 0.354 562 M C -0.181 176.140 176.300 0.034 0.000 1.287 562 M CA -0.296 55.026 55.300 0.038 0.000 1.103 562 M CB 0.374 32.994 32.600 0.033 0.000 1.623 562 M HN 0.471 nan 8.290 nan 0.000 0.471 563 S N 4.258 119.972 115.700 0.024 0.000 2.509 563 S HA 0.937 5.407 4.470 -0.000 0.000 0.297 563 S C -0.594 174.009 174.600 0.006 0.000 1.118 563 S CA -0.864 57.348 58.200 0.019 0.000 1.074 563 S CB 1.846 65.058 63.200 0.019 0.000 1.038 563 S HN 0.860 nan 8.310 nan 0.000 0.498 564 A N 1.465 124.285 122.820 0.000 0.000 2.530 564 A HA 0.876 5.196 4.320 -0.000 0.000 0.288 564 A C -0.621 176.962 177.584 -0.002 0.000 1.172 564 A CA -0.934 51.093 52.037 -0.016 0.000 0.733 564 A CB 1.448 20.414 19.000 -0.057 0.000 1.320 564 A HN 0.739 nan 8.150 nan 0.000 0.419 565 T N 1.721 116.268 114.554 -0.011 0.000 3.009 565 T HA 0.457 4.807 4.350 -0.000 0.000 0.346 565 T C -0.273 174.421 174.700 -0.010 0.000 1.092 565 T CA -0.090 62.011 62.100 0.001 0.000 1.080 565 T CB -0.178 68.689 68.868 -0.002 0.000 1.037 565 T HN 0.466 nan 8.240 nan 0.000 0.487 566 L N 1.597 122.822 121.223 0.003 0.000 2.479 566 L HA 0.668 5.008 4.340 -0.000 0.000 0.248 566 L C 0.792 177.665 176.870 0.004 0.000 1.205 566 L CA -0.408 54.426 54.840 -0.010 0.000 0.817 566 L CB 0.792 42.848 42.059 -0.004 0.000 1.162 566 L HN 0.584 nan 8.230 nan 0.000 0.486 567 S N 0.731 116.434 115.700 0.004 0.000 2.417 567 S HA 0.326 4.796 4.470 -0.000 0.000 0.189 567 S C -2.688 171.957 174.600 0.075 0.000 1.005 567 S CA -1.056 57.150 58.200 0.010 0.000 1.116 567 S CB 0.664 63.840 63.200 -0.040 0.000 1.343 567 S HN 0.202 nan 8.310 nan 0.000 0.406 568 P HA 0.080 nan 4.420 nan 0.000 0.257 568 P C 0.053 177.720 177.300 0.611 0.000 1.162 568 P CA 0.383 63.756 63.100 0.454 0.000 0.762 568 P CB 0.364 32.416 31.700 0.587 0.000 0.753 569 L N 1.891 123.532 121.223 0.697 0.000 2.885 569 L HA 0.388 4.728 4.340 -0.000 0.000 0.251 569 L C 1.211 178.554 176.870 0.787 0.000 1.071 569 L CA 0.392 55.686 54.840 0.756 0.000 0.956 569 L CB 0.358 42.631 42.059 0.357 0.000 1.483 569 L HN 0.519 nan 8.230 nan 0.000 0.525 570 G N -1.572 107.511 108.800 0.471 0.000 2.911 570 G HA2 0.443 4.403 3.960 -0.000 0.000 0.299 570 G HA3 0.443 4.403 3.960 -0.000 0.000 0.299 570 G C -2.333 172.576 174.900 0.015 0.000 1.283 570 G CA -0.280 44.933 45.100 0.188 0.000 0.805 570 G HN -0.212 nan 8.290 nan 0.000 0.548 571 Y N -0.192 120.004 120.300 -0.174 0.000 2.480 571 Y HA 0.504 5.054 4.550 -0.000 0.000 0.329 571 Y C -0.485 175.422 175.900 0.012 0.000 1.127 571 Y CA -0.671 57.258 58.100 -0.286 0.000 1.037 571 Y CB 1.738 39.839 38.460 -0.600 0.000 1.320 571 Y HN 0.562 nan 8.280 nan 0.000 0.446 572 T N 7.535 121.831 114.554 -0.430 0.000 2.775 572 T HA 0.195 4.545 4.350 -0.000 0.000 0.287 572 T C 0.019 174.518 174.700 -0.336 0.000 0.909 572 T CA -0.172 61.904 62.100 -0.041 0.000 1.081 572 T CB -0.279 68.686 68.868 0.162 0.000 0.891 572 T HN 0.577 nan 8.240 nan 0.000 0.544 573 L N 5.091 126.355 121.223 0.068 0.000 2.517 573 L HA 0.035 4.375 4.340 -0.000 0.000 0.294 573 L C 0.820 177.820 176.870 0.218 0.000 1.264 573 L CA 0.919 55.850 54.840 0.152 0.000 0.839 573 L CB 0.345 42.490 42.059 0.143 0.000 1.098 573 L HN 0.518 nan 8.230 nan 0.000 0.525 574 V N 0.593 120.640 119.914 0.222 0.000 3.359 574 V HA 0.275 4.395 4.120 -0.000 0.000 0.204 574 V C 0.156 176.366 176.094 0.193 0.000 1.410 574 V CA 0.429 62.844 62.300 0.192 0.000 1.303 574 V CB 0.428 32.322 31.823 0.118 0.000 1.198 574 V HN 0.878 nan 8.190 nan 0.000 0.531 575 D N -0.720 119.754 120.400 0.124 0.000 2.846 575 D HA 0.295 4.935 4.640 -0.000 0.000 0.273 575 D C 0.242 176.530 176.300 -0.020 0.000 1.145 575 D CA -0.207 53.823 54.000 0.051 0.000 1.091 575 D CB 2.483 43.297 40.800 0.022 0.000 1.364 575 D HN 0.130 nan 8.370 nan 0.000 0.613 576 E N -0.741 119.416 120.200 -0.070 0.000 2.452 576 E HA 0.018 4.368 4.350 -0.000 0.000 0.197 576 E C 0.004 176.535 176.600 -0.114 0.000 1.022 576 E CA -0.011 56.322 56.400 -0.113 0.000 0.890 576 E CB 0.304 29.932 29.700 -0.120 0.000 0.918 576 E HN 0.312 nan 8.360 nan 0.000 0.496 577 Q N 2.056 121.793 119.800 -0.105 0.000 2.259 577 Q HA 0.357 4.697 4.340 -0.000 0.000 0.246 577 Q C -2.226 173.637 176.000 -0.228 0.000 0.920 577 Q CA -2.221 53.491 55.803 -0.151 0.000 0.895 577 Q CB 0.621 29.288 28.738 -0.118 0.000 1.220 577 Q HN -0.069 nan 8.270 nan 0.000 0.439 578 P HA -0.023 nan 4.420 nan 0.000 0.270 578 P C -0.338 176.625 177.300 -0.561 0.000 1.223 578 P CA -0.320 62.453 63.100 -0.545 0.000 0.785 578 P CB 0.559 31.713 31.700 -0.910 0.000 0.923 579 V N 1.104 120.693 119.914 -0.541 0.000 2.572 579 V HA 0.294 4.414 4.120 -0.000 0.000 0.291 579 V C 1.731 177.602 176.094 -0.371 0.000 1.039 579 V CA 1.282 63.295 62.300 -0.478 0.000 1.055 579 V CB -0.424 31.017 31.823 -0.636 0.000 0.969 579 V HN 1.078 nan 8.190 nan 0.000 0.482 580 G N 4.204 112.892 108.800 -0.186 0.000 2.153 580 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.252 580 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.252 580 G C 0.842 175.673 174.900 -0.114 0.000 0.994 580 G CA 0.585 45.660 45.100 -0.042 0.000 0.698 580 G HN 1.174 nan 8.290 nan 0.000 0.521 581 S N -1.826 113.705 115.700 -0.281 0.000 2.603 581 S HA 0.465 4.935 4.470 -0.000 0.000 0.220 581 S C 0.630 175.310 174.600 0.134 0.000 0.967 581 S CA 0.618 58.667 58.200 -0.252 0.000 0.920 581 S CB 0.866 63.753 63.200 -0.522 0.000 0.773 581 S HN 0.863 nan 8.310 nan 0.000 0.529 582 V N 2.120 122.154 119.914 0.200 0.000 2.407 582 V HA 0.396 4.516 4.120 -0.000 0.000 0.291 582 V C 1.344 177.586 176.094 0.246 0.000 1.018 582 V CA -0.266 62.175 62.300 0.236 0.000 0.842 582 V CB 1.313 33.207 31.823 0.119 0.000 0.996 582 V HN 0.389 nan 8.190 nan 0.000 0.426 583 S N 4.321 120.038 115.700 0.028 0.000 2.369 583 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 583 S C 2.063 176.619 174.600 -0.073 0.000 1.043 583 S CA 2.704 60.646 58.200 -0.430 0.000 1.074 583 S CB -0.106 62.672 63.200 -0.702 0.000 0.962 583 S HN 0.832 nan 8.310 nan 0.000 0.433 584 S N 1.203 116.918 115.700 0.024 0.000 2.407 584 S HA -0.115 4.355 4.470 -0.000 0.000 0.235 584 S C 1.889 176.635 174.600 0.243 0.000 1.036 584 S CA 1.517 59.813 58.200 0.159 0.000 1.013 584 S CB -0.392 62.873 63.200 0.108 0.000 0.820 584 S HN 0.588 nan 8.310 nan 0.000 0.476 585 R N 0.273 120.888 120.500 0.190 0.000 2.254 585 R HA 0.176 4.516 4.340 -0.000 0.000 0.195 585 R C -0.104 176.353 176.300 0.262 0.000 0.957 585 R CA 0.037 56.266 56.100 0.215 0.000 1.024 585 R CB 0.151 30.559 30.300 0.179 0.000 0.952 585 R HN 0.170 nan 8.270 nan 0.000 0.484 586 V N 2.523 122.592 119.914 0.258 0.000 2.479 586 V HA 0.003 4.123 4.120 -0.000 0.000 0.281 586 V C 0.498 176.766 176.094 0.289 0.000 1.031 586 V CA -0.174 62.304 62.300 0.296 0.000 1.038 586 V CB 1.389 33.427 31.823 0.358 0.000 0.981 586 V HN -0.049 nan 8.190 nan 0.000 0.478 587 V N 8.295 128.425 119.914 0.359 0.000 2.420 587 V HA 0.047 4.167 4.120 -0.000 0.000 0.274 587 V C 1.166 177.504 176.094 0.407 0.000 1.003 587 V CA 0.355 62.889 62.300 0.391 0.000 1.092 587 V CB -0.837 31.260 31.823 0.457 0.000 1.002 587 V HN 0.842 nan 8.190 nan 0.000 0.473 588 R N 4.093 124.733 120.500 0.233 0.000 2.716 588 R HA 0.620 4.960 4.340 -0.000 0.000 0.202 588 R C 1.009 177.469 176.300 0.267 0.000 1.114 588 R CA -0.329 55.873 56.100 0.169 0.000 1.084 588 R CB 0.616 30.876 30.300 -0.068 0.000 1.282 588 R HN 0.621 nan 8.270 nan 0.000 0.506 589 I N -3.712 116.966 120.570 0.181 0.000 4.818 589 I HA 0.091 4.261 4.170 -0.000 0.000 0.403 589 I C -0.286 175.900 176.117 0.115 0.000 0.873 589 I CA 0.878 62.285 61.300 0.179 0.000 1.509 589 I CB 0.455 38.632 38.000 0.295 0.000 2.852 589 I HN 0.644 nan 8.210 nan 0.000 0.867 590 A N 0.140 123.015 122.820 0.092 0.000 2.011 590 A HA 0.290 4.610 4.320 -0.000 0.000 0.183 590 A C 0.388 178.004 177.584 0.053 0.000 2.000 590 A CA 0.806 52.883 52.037 0.067 0.000 1.623 590 A CB -0.012 19.029 19.000 0.070 0.000 1.510 590 A HN 0.370 nan 8.150 nan 0.000 0.297 591 T N -1.433 113.156 114.554 0.059 0.000 2.894 591 T HA 0.616 4.966 4.350 -0.000 0.000 0.309 591 T C -1.416 173.316 174.700 0.053 0.000 1.208 591 T CA -0.261 61.868 62.100 0.049 0.000 1.016 591 T CB 1.730 70.634 68.868 0.059 0.000 1.192 591 T HN 1.238 nan 8.240 nan 0.000 0.491 592 L N 2.222 123.469 121.223 0.040 0.000 2.353 592 L HA 0.602 4.942 4.340 -0.000 0.000 0.270 592 L C -2.824 174.091 176.870 0.075 0.000 1.003 592 L CA -1.885 52.986 54.840 0.052 0.000 0.862 592 L CB 0.766 42.825 42.059 -0.001 0.000 1.221 592 L HN 0.415 nan 8.230 nan 0.000 0.430 593 P HA 0.173 nan 4.420 nan 0.000 0.266 593 P C -1.265 176.088 177.300 0.090 0.000 1.193 593 P CA 0.208 63.404 63.100 0.158 0.000 0.770 593 P CB 0.415 32.215 31.700 0.167 0.000 0.836 594 E N 0.517 120.613 120.200 -0.174 0.000 2.416 594 E HA 0.729 5.079 4.350 -0.000 0.000 0.280 594 E C -2.047 173.993 176.600 -0.933 0.000 1.055 594 E CA -1.372 54.641 56.400 -0.646 0.000 0.825 594 E CB 1.379 30.841 29.700 -0.397 0.000 1.312 594 E HN 0.280 nan 8.360 nan 0.000 0.452 595 A N 1.588 123.722 122.820 -1.143 0.000 2.402 595 A HA 0.649 4.969 4.320 -0.000 0.000 0.291 595 A C -1.539 175.740 177.584 -0.509 0.000 1.051 595 A CA -0.692 50.959 52.037 -0.642 0.000 0.716 595 A CB 0.388 18.977 19.000 -0.684 0.000 1.223 595 A HN 0.399 nan 8.150 nan 0.000 0.425 596 F N 0.554 120.458 119.950 -0.078 0.000 2.411 596 F HA 0.557 5.084 4.527 -0.000 0.000 0.324 596 F C 1.388 177.203 175.800 0.025 0.000 1.086 596 F CA -0.431 57.545 58.000 -0.039 0.000 1.028 596 F CB 0.725 39.721 39.000 -0.007 0.000 1.284 596 F HN 0.467 nan 8.300 nan 0.000 0.501 597 T N 0.659 115.324 114.554 0.185 0.000 2.937 597 T HA 0.040 4.390 4.350 -0.000 0.000 0.316 597 T C -0.253 174.500 174.700 0.089 0.000 1.079 597 T CA 0.049 62.169 62.100 0.033 0.000 1.131 597 T CB 0.150 68.928 68.868 -0.150 0.000 1.000 597 T HN 0.480 nan 8.240 nan 0.000 0.549 598 Q N 1.238 121.074 119.800 0.060 0.000 2.771 598 Q HA 0.434 4.774 4.340 -0.000 0.000 0.247 598 Q C 0.960 176.914 176.000 -0.077 0.000 0.986 598 Q CA 0.097 55.909 55.803 0.014 0.000 0.713 598 Q CB 0.035 28.776 28.738 0.006 0.000 1.241 598 Q HN 0.997 nan 8.270 nan 0.000 0.488 599 G N 2.047 110.785 108.800 -0.103 0.000 3.581 599 G HA2 -0.427 3.533 3.960 -0.000 0.000 0.336 599 G HA3 -0.427 3.533 3.960 -0.000 0.000 0.336 599 G C 0.609 175.416 174.900 -0.154 0.000 1.259 599 G CA 0.264 45.303 45.100 -0.102 0.000 1.001 599 G HN 0.811 nan 8.290 nan 0.000 0.662 600 G N 0.416 109.154 108.800 -0.105 0.000 3.192 600 G HA2 0.413 4.373 3.960 -0.000 0.000 0.239 600 G HA3 0.413 4.373 3.960 -0.000 0.000 0.239 600 G C 0.210 175.094 174.900 -0.026 0.000 1.084 600 G CA 0.547 45.610 45.100 -0.063 0.000 0.784 600 G HN 0.585 nan 8.290 nan 0.000 0.540 601 N N 0.633 119.302 118.700 -0.051 0.000 2.417 601 N HA 0.394 5.134 4.740 -0.000 0.000 0.274 601 N C -1.656 173.951 175.510 0.161 0.000 0.987 601 N CA -0.357 52.782 53.050 0.147 0.000 0.912 601 N CB 1.708 40.303 38.487 0.180 0.000 1.177 601 N HN 0.055 nan 8.380 nan 0.000 0.490 602 Y N 1.904 122.304 120.300 0.166 0.000 2.341 602 Y HA 0.360 4.910 4.550 -0.000 0.000 0.337 602 Y C -1.715 174.033 175.900 -0.253 0.000 1.014 602 Y CA -1.895 56.200 58.100 -0.008 0.000 1.111 602 Y CB 1.342 39.779 38.460 -0.038 0.000 1.194 602 Y HN 0.368 nan 8.280 nan 0.000 0.462 603 P HA 0.219 nan 4.420 nan 0.000 0.272 603 P C -0.816 176.236 177.300 -0.412 0.000 1.240 603 P CA 0.063 62.687 63.100 -0.793 0.000 0.791 603 P CB 1.375 32.536 31.700 -0.898 0.000 0.978 604 I N -3.319 116.994 120.570 -0.428 0.000 3.074 604 I HA 0.616 4.786 4.170 -0.000 0.000 0.310 604 I C -1.096 174.725 176.117 -0.493 0.000 1.153 604 I CA -1.283 59.799 61.300 -0.365 0.000 0.993 604 I CB 1.764 39.596 38.000 -0.281 0.000 1.237 604 I HN 0.059 nan 8.210 nan 0.000 0.443 605 F N 1.862 121.576 119.950 -0.393 0.000 2.495 605 F HA 0.565 5.092 4.527 -0.000 0.000 0.327 605 F C -0.877 174.741 175.800 -0.304 0.000 1.103 605 F CA -0.475 57.271 58.000 -0.424 0.000 0.949 605 F CB 1.762 40.231 39.000 -0.886 0.000 1.142 605 F HN 0.340 nan 8.300 nan 0.000 0.457 606 Y N 2.877 123.295 120.300 0.196 0.000 2.404 606 Y HA 0.395 4.945 4.550 -0.000 0.000 0.344 606 Y C -0.116 175.842 175.900 0.096 0.000 0.995 606 Y CA -0.744 57.458 58.100 0.169 0.000 1.201 606 Y CB 0.788 39.339 38.460 0.151 0.000 1.151 606 Y HN 0.125 nan 8.280 nan 0.000 0.517 607 V N 5.115 125.109 119.914 0.134 0.000 2.406 607 V HA 0.162 4.282 4.120 -0.000 0.000 0.272 607 V C 0.160 176.271 176.094 0.028 0.000 1.043 607 V CA -0.723 61.634 62.300 0.096 0.000 0.915 607 V CB 0.483 32.336 31.823 0.050 0.000 0.988 607 V HN 0.768 nan 8.190 nan 0.000 0.466 608 N N 3.296 122.025 118.700 0.050 0.000 2.562 608 N HA 0.518 5.258 4.740 -0.000 0.000 0.299 608 N C -0.268 175.204 175.510 -0.063 0.000 1.344 608 N CA -0.534 52.521 53.050 0.007 0.000 0.914 608 N CB 0.545 39.068 38.487 0.060 0.000 1.101 608 N HN 0.565 nan 8.380 nan 0.000 0.527 609 K N 0.678 121.034 120.400 -0.074 0.000 2.793 609 K HA 0.337 4.657 4.320 -0.000 0.000 0.269 609 K C -1.294 175.210 176.600 -0.159 0.000 1.124 609 K CA -0.148 56.066 56.287 -0.122 0.000 1.074 609 K CB 1.203 33.645 32.500 -0.097 0.000 1.322 609 K HN 0.432 nan 8.250 nan 0.000 0.532 610 I N 1.900 122.267 120.570 -0.338 0.000 2.499 610 I HA 0.266 4.436 4.170 -0.000 0.000 0.296 610 I C -0.441 175.494 176.117 -0.303 0.000 0.992 610 I CA -0.457 60.489 61.300 -0.589 0.000 1.297 610 I CB 0.755 38.051 38.000 -1.174 0.000 1.410 610 I HN 0.362 nan 8.210 nan 0.000 0.507 611 K N 5.840 126.139 120.400 -0.168 0.000 2.218 611 K HA 0.332 4.652 4.320 -0.000 0.000 0.276 611 K C -0.249 176.351 176.600 -0.001 0.000 1.022 611 K CA -0.593 55.680 56.287 -0.024 0.000 0.946 611 K CB 1.568 34.128 32.500 0.100 0.000 1.000 611 K HN 0.511 nan 8.250 nan 0.000 0.468 612 V N -0.964 118.972 119.914 0.037 0.000 3.613 612 V HA 0.642 4.762 4.120 -0.000 0.000 0.283 612 V C 0.670 176.841 176.094 0.128 0.000 1.052 612 V CA -0.370 61.991 62.300 0.102 0.000 0.937 612 V CB 1.025 32.908 31.823 0.101 0.000 1.241 612 V HN 0.846 nan 8.190 nan 0.000 0.429 613 G N -1.879 107.014 108.800 0.156 0.000 4.543 613 G HA2 0.418 4.378 3.960 -0.000 0.000 0.286 613 G HA3 0.418 4.378 3.960 -0.000 0.000 0.286 613 G C -0.405 174.162 174.900 -0.556 0.000 1.112 613 G CA 0.704 45.782 45.100 -0.036 0.000 0.870 613 G HN 1.135 nan 8.290 nan 0.000 0.540 614 Y N -0.542 119.482 120.300 -0.461 0.000 2.498 614 Y HA 0.358 4.908 4.550 -0.000 0.000 0.298 614 Y C -0.750 174.811 175.900 -0.566 0.000 0.994 614 Y CA -0.794 56.876 58.100 -0.717 0.000 0.958 614 Y CB 0.340 38.234 38.460 -0.943 0.000 1.402 614 Y HN -0.023 nan 8.280 nan 0.000 0.581 615 F N 3.839 123.559 119.950 -0.384 0.000 2.439 615 F HA 0.267 4.793 4.527 -0.000 0.000 0.356 615 F C 1.378 177.021 175.800 -0.262 0.000 1.161 615 F CA -0.163 57.618 58.000 -0.365 0.000 1.151 615 F CB -0.091 38.789 39.000 -0.201 0.000 1.222 615 F HN 0.133 nan 8.300 nan 0.000 0.558 616 D N 2.485 122.768 120.400 -0.195 0.000 3.088 616 D HA -0.353 4.287 4.640 -0.000 0.000 0.553 616 D C 1.187 177.448 176.300 -0.065 0.000 0.552 616 D CA 2.427 56.352 54.000 -0.126 0.000 1.445 616 D CB -0.052 40.701 40.800 -0.079 0.000 0.247 616 D HN 0.691 nan 8.370 nan 0.000 0.213 617 R N -0.670 119.816 120.500 -0.025 0.000 2.569 617 R HA 0.629 4.969 4.340 -0.000 0.000 0.422 617 R C 0.106 176.407 176.300 0.001 0.000 0.980 617 R CA 0.199 56.295 56.100 -0.007 0.000 1.164 617 R CB 0.995 31.291 30.300 -0.006 0.000 1.520 617 R HN 0.222 nan 8.270 nan 0.000 0.567 618 A N 1.410 124.234 122.820 0.008 0.000 2.327 618 A HA 0.511 4.831 4.320 -0.000 0.000 0.255 618 A C 0.564 178.129 177.584 -0.031 0.000 1.099 618 A CA 0.245 52.272 52.037 -0.017 0.000 0.801 618 A CB 0.383 19.366 19.000 -0.029 0.000 1.062 618 A HN 0.269 nan 8.150 nan 0.000 0.496 619 T N -2.683 111.826 114.554 -0.074 0.000 2.816 619 T HA 0.681 5.031 4.350 -0.000 0.000 0.299 619 T C -0.351 174.268 174.700 -0.135 0.000 1.230 619 T CA -0.114 61.931 62.100 -0.092 0.000 1.007 619 T CB 1.487 70.305 68.868 -0.083 0.000 1.289 619 T HN 0.977 nan 8.240 nan 0.000 0.508 620 T N 0.264 114.724 114.554 -0.157 0.000 2.926 620 T HA 0.531 4.881 4.350 -0.000 0.000 0.289 620 T C -0.896 173.680 174.700 -0.207 0.000 1.054 620 T CA -0.793 61.200 62.100 -0.178 0.000 1.015 620 T CB 0.975 69.744 68.868 -0.164 0.000 1.167 620 T HN 0.625 nan 8.240 nan 0.000 0.526 621 N N 1.127 119.705 118.700 -0.202 0.000 2.530 621 N HA 0.330 5.070 4.740 -0.000 0.000 0.273 621 N C -0.766 174.587 175.510 -0.260 0.000 1.173 621 N CA -0.150 52.787 53.050 -0.188 0.000 0.967 621 N CB 0.899 39.306 38.487 -0.134 0.000 1.109 621 N HN 0.578 nan 8.380 nan 0.000 0.453 622 C N 4.081 123.265 119.300 -0.192 0.000 2.408 622 C HA 0.470 4.930 4.460 -0.000 0.000 0.321 622 C C -0.368 174.646 174.990 0.041 0.000 1.245 622 C CA -0.785 58.111 59.018 -0.202 0.000 1.523 622 C CB -0.602 26.983 27.740 -0.258 0.000 2.178 622 C HN 0.653 nan 8.230 nan 0.000 0.488 623 Y N 4.689 124.872 120.300 -0.196 0.000 2.304 623 Y HA 0.384 4.934 4.550 -0.000 0.000 0.327 623 Y C 0.899 176.818 175.900 0.031 0.000 1.209 623 Y CA -0.344 57.641 58.100 -0.191 0.000 1.299 623 Y CB 0.975 39.026 38.460 -0.683 0.000 1.249 623 Y HN 0.684 nan 8.280 nan 0.000 0.519 624 N N 0.039 118.981 118.700 0.403 0.000 2.264 624 N HA 0.047 4.787 4.740 -0.000 0.000 0.288 624 N C -0.072 175.768 175.510 0.550 0.000 1.094 624 N CA -0.184 53.116 53.050 0.417 0.000 0.817 624 N CB 1.993 40.669 38.487 0.315 0.000 1.604 624 N HN 0.612 nan 8.380 nan 0.000 0.473 625 S N 0.344 116.290 115.700 0.409 0.000 2.496 625 S HA -0.023 4.447 4.470 -0.000 0.000 0.224 625 S C 0.361 175.118 174.600 0.261 0.000 0.996 625 S CA 0.487 58.856 58.200 0.281 0.000 0.927 625 S CB 0.011 63.379 63.200 0.280 0.000 0.774 625 S HN 0.720 nan 8.310 nan 0.000 0.524 626 Q N -0.359 119.552 119.800 0.185 0.000 2.594 626 Q HA 0.479 4.819 4.340 -0.000 0.000 0.278 626 Q C -1.273 174.498 176.000 -0.382 0.000 0.961 626 Q CA -0.967 54.789 55.803 -0.078 0.000 0.844 626 Q CB 0.522 29.134 28.738 -0.211 0.000 1.475 626 Q HN 0.249 nan 8.270 nan 0.000 0.389 627 I N 2.048 122.128 120.570 -0.817 0.000 2.815 627 I HA -0.142 4.028 4.170 -0.000 0.000 0.291 627 I C 1.402 177.281 176.117 -0.398 0.000 1.209 627 I CA -0.217 60.663 61.300 -0.701 0.000 1.431 627 I CB 0.342 37.769 38.000 -0.956 0.000 1.351 627 I HN 0.714 nan 8.210 nan 0.000 0.585 628 L N 5.735 126.814 121.223 -0.239 0.000 2.042 628 L HA -0.231 4.109 4.340 -0.000 0.000 0.210 628 L C 2.156 178.858 176.870 -0.280 0.000 1.076 628 L CA 1.985 56.711 54.840 -0.191 0.000 0.749 628 L CB -0.469 41.559 42.059 -0.051 0.000 0.893 628 L HN 0.706 nan 8.230 nan 0.000 0.432 629 M N -1.037 118.408 119.600 -0.258 0.000 2.117 629 M HA -0.179 4.301 4.480 -0.000 0.000 0.262 629 M C 2.137 178.233 176.300 -0.339 0.000 1.065 629 M CA 2.237 57.382 55.300 -0.259 0.000 1.114 629 M CB -0.774 31.723 32.600 -0.171 0.000 1.361 629 M HN 0.286 nan 8.290 nan 0.000 0.408 630 T N -0.221 114.093 114.554 -0.400 0.000 2.737 630 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 630 T C 1.889 176.314 174.700 -0.460 0.000 1.040 630 T CA 1.851 63.679 62.100 -0.452 0.000 1.142 630 T CB -0.397 68.186 68.868 -0.476 0.000 0.861 630 T HN 0.443 nan 8.240 nan 0.000 0.456 631 S N 1.193 116.635 115.700 -0.430 0.000 2.355 631 S HA -0.102 4.368 4.470 -0.000 0.000 0.222 631 S C 2.211 176.432 174.600 -0.633 0.000 1.031 631 S CA 0.883 58.803 58.200 -0.466 0.000 0.993 631 S CB -0.332 62.657 63.200 -0.352 0.000 0.859 631 S HN 0.532 nan 8.310 nan 0.000 0.453 632 Q N 0.635 120.104 119.800 -0.552 0.000 2.096 632 Q HA -0.091 4.249 4.340 -0.000 0.000 0.204 632 Q C 2.443 178.211 176.000 -0.388 0.000 0.982 632 Q CA 1.366 56.853 55.803 -0.527 0.000 0.850 632 Q CB -0.102 28.358 28.738 -0.463 0.000 0.901 632 Q HN 0.366 nan 8.270 nan 0.000 0.422 633 R N -0.028 120.273 120.500 -0.331 0.000 2.073 633 R HA -0.042 4.298 4.340 -0.000 0.000 0.229 633 R C 2.182 178.363 176.300 -0.198 0.000 1.120 633 R CA 0.939 56.915 56.100 -0.207 0.000 0.967 633 R CB -0.125 30.026 30.300 -0.248 0.000 0.862 633 R HN 0.209 nan 8.270 nan 0.000 0.436 634 L N -0.088 120.892 121.223 -0.406 0.000 2.201 634 L HA -0.113 4.227 4.340 -0.000 0.000 0.212 634 L C 2.385 179.125 176.870 -0.218 0.000 1.105 634 L CA 0.899 55.518 54.840 -0.369 0.000 0.775 634 L CB -0.461 41.299 42.059 -0.499 0.000 0.913 634 L HN 0.287 nan 8.230 nan 0.000 0.440 635 A N 0.573 123.130 122.820 -0.439 0.000 1.832 635 A HA -0.155 4.165 4.320 -0.000 0.000 0.214 635 A C 2.050 179.538 177.584 -0.160 0.000 1.204 635 A CA 1.241 52.977 52.037 -0.502 0.000 0.606 635 A CB -0.383 17.866 19.000 -1.251 0.000 0.849 635 A HN 0.421 nan 8.150 nan 0.000 0.445 636 E N -0.084 120.022 120.200 -0.156 0.000 2.481 636 E HA 0.190 4.540 4.350 -0.000 0.000 0.195 636 E C 1.050 177.638 176.600 -0.019 0.000 1.047 636 E CA 0.075 56.443 56.400 -0.053 0.000 0.867 636 E CB -0.019 29.659 29.700 -0.037 0.000 0.858 636 E HN 0.527 nan 8.360 nan 0.000 0.513 637 G N 0.911 109.722 108.800 0.018 0.000 2.568 637 G HA2 0.207 4.167 3.960 -0.000 0.000 0.293 637 G HA3 0.207 4.167 3.960 -0.000 0.000 0.293 637 G C -0.427 174.452 174.900 -0.035 0.000 1.347 637 G CA -0.486 44.625 45.100 0.019 0.000 1.039 637 G HN -0.007 nan 8.290 nan 0.000 0.523 638 N N -0.637 117.912 118.700 -0.252 0.000 2.690 638 N HA 0.273 5.013 4.740 -0.000 0.000 0.255 638 N C -1.863 173.475 175.510 -0.287 0.000 1.195 638 N CA -0.408 52.551 53.050 -0.151 0.000 0.790 638 N CB 0.757 39.172 38.487 -0.119 0.000 1.216 638 N HN 0.320 nan 8.380 nan 0.000 0.528 639 Y N 0.542 120.886 120.300 0.072 0.000 2.457 639 Y HA 0.437 4.987 4.550 -0.000 0.000 0.333 639 Y C 0.850 176.914 175.900 0.274 0.000 1.119 639 Y CA -0.889 57.311 58.100 0.166 0.000 1.143 639 Y CB 1.225 39.797 38.460 0.187 0.000 1.230 639 Y HN 0.315 nan 8.280 nan 0.000 0.469 640 N N 2.459 121.380 118.700 0.367 0.000 2.372 640 N HA 0.535 5.275 4.740 -0.000 0.000 0.291 640 N C -2.145 173.492 175.510 0.212 0.000 1.024 640 N CA -0.367 52.847 53.050 0.274 0.000 0.873 640 N CB 1.560 40.173 38.487 0.210 0.000 1.206 640 N HN 0.728 nan 8.380 nan 0.000 0.486 641 L N 4.744 126.040 121.223 0.121 0.000 2.676 641 L HA 0.462 4.802 4.340 -0.000 0.000 0.262 641 L C -2.688 174.188 176.870 0.011 0.000 0.932 641 L CA -1.002 53.814 54.840 -0.039 0.000 0.932 641 L CB 2.236 44.002 42.059 -0.489 0.000 1.355 641 L HN 0.422 nan 8.230 nan 0.000 0.421 642 P HA 0.219 nan 4.420 nan 0.000 0.271 642 P C -2.232 175.017 177.300 -0.084 0.000 1.233 642 P CA -1.049 62.027 63.100 -0.039 0.000 0.764 642 P CB 0.713 32.404 31.700 -0.016 0.000 0.825 643 P HA -0.258 nan 4.420 nan 0.000 0.219 643 P C 0.922 178.179 177.300 -0.072 0.000 1.153 643 P CA 1.729 64.733 63.100 -0.159 0.000 0.865 643 P CB -0.133 31.421 31.700 -0.243 0.000 0.788 644 D N -0.957 119.403 120.400 -0.067 0.000 2.378 644 D HA -0.026 4.613 4.640 -0.000 0.000 0.222 644 D C 0.519 176.786 176.300 -0.055 0.000 0.980 644 D CA 0.475 54.443 54.000 -0.053 0.000 0.907 644 D CB -0.160 40.614 40.800 -0.044 0.000 0.899 644 D HN 0.190 nan 8.370 nan 0.000 0.527 645 S N -0.426 115.241 115.700 -0.055 0.000 2.751 645 S HA 0.792 5.262 4.470 -0.000 0.000 0.310 645 S C -0.206 174.358 174.600 -0.060 0.000 1.128 645 S CA -1.037 57.132 58.200 -0.052 0.000 0.931 645 S CB 2.050 65.230 63.200 -0.033 0.000 1.177 645 S HN 0.338 nan 8.310 nan 0.000 0.530 646 L N -1.662 119.539 121.223 -0.037 0.000 2.513 646 L HA 0.885 5.225 4.340 -0.000 0.000 0.261 646 L C -0.689 176.232 176.870 0.084 0.000 0.945 646 L CA -1.363 53.476 54.840 -0.002 0.000 0.848 646 L CB 1.510 43.560 42.059 -0.014 0.000 1.334 646 L HN 0.682 nan 8.230 nan 0.000 0.407 647 A N 2.990 125.915 122.820 0.174 0.000 2.476 647 A HA 0.534 4.854 4.320 -0.000 0.000 0.275 647 A C 0.172 177.989 177.584 0.389 0.000 1.133 647 A CA -0.133 52.112 52.037 0.346 0.000 0.797 647 A CB -0.186 19.093 19.000 0.466 0.000 1.081 647 A HN 0.550 nan 8.150 nan 0.000 0.510 648 V N 3.188 123.225 119.914 0.205 0.000 2.567 648 V HA 0.462 4.582 4.120 -0.000 0.000 0.289 648 V C -0.547 175.519 176.094 -0.047 0.000 1.049 648 V CA -0.352 62.018 62.300 0.116 0.000 0.969 648 V CB 0.408 32.211 31.823 -0.034 0.000 0.995 648 V HN 0.700 nan 8.190 nan 0.000 0.471 649 Y N 2.051 122.413 120.300 0.103 0.000 2.477 649 Y HA 0.597 5.146 4.550 -0.000 0.000 0.347 649 Y C 0.255 176.150 175.900 -0.008 0.000 0.981 649 Y CA -1.031 57.121 58.100 0.087 0.000 1.033 649 Y CB 1.863 40.406 38.460 0.138 0.000 1.245 649 Y HN 0.386 nan 8.280 nan 0.000 0.455 650 R N 3.330 123.873 120.500 0.071 0.000 2.207 650 R HA 0.406 4.746 4.340 -0.000 0.000 0.334 650 R C -1.114 175.153 176.300 -0.056 0.000 1.013 650 R CA -0.432 55.629 56.100 -0.064 0.000 0.858 650 R CB 0.570 30.747 30.300 -0.206 0.000 1.094 650 R HN 0.558 nan 8.270 nan 0.000 0.457 651 I N 3.924 124.373 120.570 -0.202 0.000 2.321 651 I HA 0.202 4.372 4.170 -0.000 0.000 0.291 651 I C 0.338 176.344 176.117 -0.184 0.000 0.998 651 I CA -0.322 60.809 61.300 -0.281 0.000 1.227 651 I CB 1.392 38.928 38.000 -0.774 0.000 1.368 651 I HN 0.376 nan 8.210 nan 0.000 0.466 652 T N 3.208 117.727 114.554 -0.058 0.000 2.792 652 T HA 0.277 4.627 4.350 -0.000 0.000 0.280 652 T C -0.091 174.623 174.700 0.025 0.000 0.990 652 T CA -0.821 61.308 62.100 0.049 0.000 0.960 652 T CB 2.150 71.033 68.868 0.026 0.000 0.939 652 T HN 0.506 nan 8.240 nan 0.000 0.439 653 D N 1.725 122.182 120.400 0.095 0.000 2.361 653 D HA 0.036 4.676 4.640 -0.000 0.000 0.239 653 D C 0.859 177.182 176.300 0.038 0.000 1.200 653 D CA -0.229 53.812 54.000 0.069 0.000 0.915 653 D CB 1.047 41.926 40.800 0.132 0.000 1.170 653 D HN 0.461 nan 8.370 nan 0.000 0.444 654 S N 0.162 115.875 115.700 0.022 0.000 2.507 654 S HA -0.086 4.384 4.470 -0.000 0.000 0.235 654 S C 1.382 176.005 174.600 0.038 0.000 0.988 654 S CA 0.746 58.956 58.200 0.018 0.000 0.944 654 S CB -0.062 63.148 63.200 0.016 0.000 0.762 654 S HN 0.561 nan 8.310 nan 0.000 0.526 655 S N 1.008 116.743 115.700 0.058 0.000 3.757 655 S HA 0.338 4.808 4.470 -0.000 0.000 0.190 655 S C 0.559 175.207 174.600 0.080 0.000 0.948 655 S CA -0.412 57.825 58.200 0.062 0.000 1.592 655 S CB 0.068 63.306 63.200 0.064 0.000 0.656 655 S HN 0.070 nan 8.310 nan 0.000 0.640 656 S N 0.900 116.656 115.700 0.093 0.000 2.474 656 S HA 0.474 4.944 4.470 -0.000 0.000 0.224 656 S C -0.806 173.879 174.600 0.142 0.000 1.209 656 S CA -0.432 57.844 58.200 0.127 0.000 1.212 656 S CB 0.357 63.621 63.200 0.107 0.000 1.137 656 S HN 0.579 nan 8.310 nan 0.000 0.446 657 Q N 1.985 121.878 119.800 0.155 0.000 2.365 657 Q HA 0.733 5.073 4.340 -0.000 0.000 0.269 657 Q C -1.547 174.606 176.000 0.256 0.000 1.061 657 Q CA -0.681 55.196 55.803 0.123 0.000 0.816 657 Q CB 1.719 30.522 28.738 0.109 0.000 1.325 657 Q HN 0.607 nan 8.270 nan 0.000 0.446 658 W N 3.272 124.649 121.300 0.128 0.000 3.146 658 W HA 0.677 5.337 4.660 -0.000 0.000 0.319 658 W C -2.257 174.377 176.519 0.192 0.000 1.258 658 W CA -1.167 56.230 57.345 0.086 0.000 1.189 658 W CB 0.436 29.894 29.460 -0.003 0.000 1.412 658 W HN 0.680 nan 8.180 nan 0.000 0.567 659 F N -0.085 120.153 119.950 0.480 0.000 2.665 659 F HA 0.516 5.043 4.527 -0.000 0.000 0.308 659 F C -1.308 174.710 175.800 0.363 0.000 1.112 659 F CA -1.136 57.058 58.000 0.323 0.000 0.972 659 F CB 1.196 40.225 39.000 0.050 0.000 1.295 659 F HN 0.040 nan 8.300 nan 0.000 0.440 660 D N 2.726 123.382 120.400 0.427 0.000 2.256 660 D HA 0.500 5.140 4.640 -0.000 0.000 0.250 660 D C -0.465 176.000 176.300 0.275 0.000 1.093 660 D CA 0.189 54.342 54.000 0.255 0.000 0.882 660 D CB 1.921 42.866 40.800 0.242 0.000 1.185 660 D HN 0.583 nan 8.370 nan 0.000 0.437 661 I N 1.547 122.247 120.570 0.217 0.000 2.389 661 I HA 0.408 4.577 4.170 -0.000 0.000 0.288 661 I C 0.564 176.852 176.117 0.284 0.000 0.999 661 I CA -0.661 60.790 61.300 0.251 0.000 1.129 661 I CB 2.040 40.163 38.000 0.206 0.000 1.288 661 I HN 0.240 nan 8.210 nan 0.000 0.444 662 G N 7.181 116.144 108.800 0.272 0.000 2.470 662 G HA2 0.688 4.648 3.960 -0.000 0.000 0.320 662 G HA3 0.688 4.648 3.960 -0.000 0.000 0.320 662 G C -0.768 174.307 174.900 0.292 0.000 1.245 662 G CA -0.448 44.807 45.100 0.258 0.000 0.935 662 G HN 0.474 nan 8.290 nan 0.000 0.476 663 I N 3.048 123.804 120.570 0.310 0.000 2.315 663 I HA 0.181 4.351 4.170 -0.000 0.000 0.291 663 I C 0.174 176.458 176.117 0.278 0.000 1.006 663 I CA -1.015 60.482 61.300 0.329 0.000 1.265 663 I CB 1.290 39.498 38.000 0.347 0.000 1.387 663 I HN 0.590 nan 8.210 nan 0.000 0.475 664 N N 5.813 124.691 118.700 0.297 0.000 2.379 664 N HA -0.003 4.737 4.740 -0.000 0.000 0.260 664 N C 1.038 176.686 175.510 0.230 0.000 1.254 664 N CA -0.011 53.153 53.050 0.191 0.000 0.958 664 N CB 0.522 39.129 38.487 0.201 0.000 1.208 664 N HN 0.595 nan 8.380 nan 0.000 0.532 665 H N -0.147 118.931 119.070 0.014 0.000 2.387 665 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 665 H C 0.148 175.690 175.328 0.357 0.000 1.099 665 H CA 1.813 57.854 56.048 -0.011 0.000 1.315 665 H CB 0.178 29.914 29.762 -0.044 0.000 1.380 665 H HN 0.581 nan 8.280 nan 0.000 0.513 666 D N -0.696 119.962 120.400 0.431 0.000 2.178 666 D HA -0.060 4.580 4.640 -0.000 0.000 0.201 666 D C 1.613 178.137 176.300 0.373 0.000 0.980 666 D CA 1.667 55.942 54.000 0.457 0.000 0.842 666 D CB -0.010 41.154 40.800 0.607 0.000 0.948 666 D HN 0.690 nan 8.370 nan 0.000 0.472 667 G N -0.789 108.213 108.800 0.336 0.000 2.227 667 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.168 667 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.168 667 G C -0.032 174.816 174.900 -0.086 0.000 1.006 667 G CA -0.558 44.534 45.100 -0.014 0.000 0.684 667 G HN 0.153 nan 8.290 nan 0.000 0.489 668 F N 2.283 122.433 119.950 0.333 0.000 2.397 668 F HA 0.704 5.231 4.527 -0.000 0.000 0.331 668 F C 0.904 176.857 175.800 0.256 0.000 1.090 668 F CA -0.627 57.514 58.000 0.235 0.000 1.065 668 F CB 1.839 40.901 39.000 0.104 0.000 1.184 668 F HN -0.003 nan 8.300 nan 0.000 0.499 669 S N 1.350 117.233 115.700 0.304 0.000 2.585 669 S HA 0.566 5.036 4.470 -0.000 0.000 0.277 669 S C -1.193 173.535 174.600 0.214 0.000 1.241 669 S CA -0.519 57.846 58.200 0.274 0.000 1.041 669 S CB 0.776 64.081 63.200 0.176 0.000 0.987 669 S HN 0.383 nan 8.310 nan 0.000 0.512 670 Y N -0.008 120.342 120.300 0.083 0.000 2.659 670 Y HA 0.739 5.289 4.550 -0.000 0.000 0.333 670 Y C -0.039 175.906 175.900 0.076 0.000 1.064 670 Y CA -0.985 57.153 58.100 0.063 0.000 1.141 670 Y CB 1.378 39.884 38.460 0.077 0.000 1.316 670 Y HN 0.388 nan 8.280 nan 0.000 0.509 671 V N -0.534 119.535 119.914 0.259 0.000 3.049 671 V HA 0.433 4.553 4.120 -0.000 0.000 0.309 671 V C 0.442 176.664 176.094 0.214 0.000 1.148 671 V CA -0.683 61.735 62.300 0.196 0.000 0.990 671 V CB 2.011 33.863 31.823 0.047 0.000 1.039 671 V HN 0.944 nan 8.190 nan 0.000 0.430 672 G N 1.607 110.519 108.800 0.186 0.000 3.026 672 G HA2 0.245 4.205 3.960 -0.000 0.000 0.208 672 G HA3 0.245 4.205 3.960 -0.000 0.000 0.208 672 G C 0.086 175.078 174.900 0.153 0.000 1.169 672 G CA 0.543 45.743 45.100 0.166 0.000 0.788 672 G HN 0.253 nan 8.290 nan 0.000 0.533 673 L N -0.123 121.169 121.223 0.115 0.000 2.301 673 L HA 0.422 4.762 4.340 -0.000 0.000 0.264 673 L C 1.234 178.076 176.870 -0.048 0.000 1.016 673 L CA -0.727 54.132 54.840 0.030 0.000 0.821 673 L CB 1.408 43.419 42.059 -0.080 0.000 1.346 673 L HN 0.042 nan 8.230 nan 0.000 0.429 674 S N -1.335 114.202 115.700 -0.273 0.000 2.575 674 S HA 0.233 4.703 4.470 -0.000 0.000 0.215 674 S C -0.033 174.301 174.600 -0.443 0.000 0.966 674 S CA -0.055 57.680 58.200 -0.774 0.000 0.911 674 S CB -0.077 62.656 63.200 -0.778 0.000 0.780 674 S HN 0.692 nan 8.310 nan 0.000 0.514 675 D N -0.215 120.028 120.400 -0.262 0.000 2.530 675 D HA 0.266 4.905 4.640 -0.000 0.000 0.193 675 D C -1.235 174.965 176.300 -0.166 0.000 1.243 675 D CA -0.292 53.595 54.000 -0.188 0.000 0.803 675 D CB 0.518 41.226 40.800 -0.153 0.000 1.955 675 D HN 0.128 nan 8.370 nan 0.000 0.529 676 L N 3.956 125.075 121.223 -0.174 0.000 2.357 676 L HA 0.627 4.967 4.340 -0.000 0.000 0.273 676 L C -1.461 175.352 176.870 -0.095 0.000 1.080 676 L CA -1.586 53.130 54.840 -0.207 0.000 0.803 676 L CB 0.867 42.725 42.059 -0.334 0.000 1.174 676 L HN 0.362 nan 8.230 nan 0.000 0.443 677 P HA 0.097 nan 4.420 nan 0.000 0.270 677 P C -0.560 176.767 177.300 0.044 0.000 1.223 677 P CA -0.345 62.748 63.100 -0.012 0.000 0.785 677 P CB 0.970 32.667 31.700 -0.006 0.000 0.923 678 N N 0.534 119.260 118.700 0.043 0.000 2.220 678 N HA -0.057 4.683 4.740 -0.000 0.000 0.182 678 N C 0.274 175.836 175.510 0.088 0.000 1.023 678 N CA 0.876 53.964 53.050 0.062 0.000 0.856 678 N CB -0.402 38.102 38.487 0.030 0.000 0.997 678 N HN 0.620 nan 8.380 nan 0.000 0.429 679 D N 2.292 122.735 120.400 0.070 0.000 2.357 679 D HA 0.013 4.653 4.640 -0.000 0.000 0.265 679 D C -0.227 176.145 176.300 0.120 0.000 1.334 679 D CA 0.358 54.406 54.000 0.080 0.000 0.984 679 D CB 0.184 41.016 40.800 0.054 0.000 1.077 679 D HN 0.142 nan 8.370 nan 0.000 0.514 680 L N 1.949 123.276 121.223 0.174 0.000 2.555 680 L HA 0.098 4.438 4.340 -0.000 0.000 0.264 680 L C -0.243 176.772 176.870 0.242 0.000 0.972 680 L CA -0.879 54.096 54.840 0.225 0.000 0.876 680 L CB 1.967 44.228 42.059 0.337 0.000 1.216 680 L HN 0.196 nan 8.230 nan 0.000 0.415 681 S N 2.544 118.339 115.700 0.158 0.000 2.752 681 S HA -0.011 4.459 4.470 -0.000 0.000 0.329 681 S C 0.799 175.489 174.600 0.149 0.000 1.204 681 S CA -0.216 58.065 58.200 0.135 0.000 1.252 681 S CB -0.200 63.049 63.200 0.081 0.000 1.053 681 S HN 0.426 nan 8.310 nan 0.000 0.533 682 F N 3.269 123.237 119.950 0.030 0.000 2.722 682 F HA 0.109 4.636 4.527 -0.000 0.000 0.298 682 F C -1.499 174.273 175.800 -0.047 0.000 1.175 682 F CA -1.080 56.925 58.000 0.008 0.000 1.462 682 F CB -0.706 38.288 39.000 -0.009 0.000 1.111 682 F HN 0.396 nan 8.300 nan 0.000 0.592 683 P HA 0.021 nan 4.420 nan 0.000 0.231 683 P C -0.335 176.848 177.300 -0.196 0.000 1.756 683 P CA 0.239 63.293 63.100 -0.077 0.000 0.990 683 P CB -0.339 31.347 31.700 -0.024 0.000 1.973 684 L N 0.333 121.321 121.223 -0.392 0.000 2.479 684 L HA 0.242 4.582 4.340 -0.000 0.000 0.270 684 L C 1.153 177.809 176.870 -0.357 0.000 1.236 684 L CA 0.528 55.117 54.840 -0.418 0.000 0.823 684 L CB -0.027 41.632 42.059 -0.665 0.000 1.098 684 L HN 0.181 nan 8.230 nan 0.000 0.500 685 T N -1.993 112.429 114.554 -0.220 0.000 2.903 685 T HA 0.538 4.888 4.350 -0.000 0.000 0.299 685 T C -0.674 174.019 174.700 -0.012 0.000 1.093 685 T CA -0.787 61.239 62.100 -0.123 0.000 1.002 685 T CB 1.943 70.766 68.868 -0.076 0.000 1.127 685 T HN 0.528 nan 8.240 nan 0.000 0.488 686 S N 0.498 116.248 115.700 0.085 0.000 2.568 686 S HA 0.824 5.294 4.470 -0.000 0.000 0.293 686 S C -1.021 173.683 174.600 0.173 0.000 1.089 686 S CA -0.422 57.892 58.200 0.190 0.000 0.945 686 S CB 1.785 65.205 63.200 0.367 0.000 1.077 686 S HN 1.296 nan 8.310 nan 0.000 0.485 687 T N 3.188 117.855 114.554 0.188 0.000 3.237 687 T HA 0.426 4.776 4.350 -0.000 0.000 0.319 687 T C -1.197 173.569 174.700 0.111 0.000 1.037 687 T CA -0.506 61.676 62.100 0.137 0.000 1.048 687 T CB 0.294 69.175 68.868 0.022 0.000 1.081 687 T HN 0.510 nan 8.240 nan 0.000 0.455 688 F N 6.348 126.250 119.950 -0.079 0.000 2.578 688 F HA 0.322 4.849 4.527 -0.000 0.000 0.376 688 F C 1.061 176.699 175.800 -0.271 0.000 1.085 688 F CA -0.464 57.298 58.000 -0.397 0.000 1.260 688 F CB 0.674 39.456 39.000 -0.364 0.000 1.095 688 F HN 0.606 nan 8.300 nan 0.000 0.573 689 M N 3.712 122.668 119.600 -1.072 0.000 2.730 689 M HA 0.336 4.815 4.480 -0.000 0.000 0.258 689 M C 0.973 176.638 176.300 -1.058 0.000 1.279 689 M CA 1.045 55.860 55.300 -0.809 0.000 1.183 689 M CB -0.696 31.610 32.600 -0.490 0.000 1.291 689 M HN 0.781 nan 8.290 nan 0.000 0.518 690 G N -0.199 107.579 108.800 -1.704 0.000 2.302 690 G HA2 0.156 4.116 3.960 -0.000 0.000 0.264 690 G HA3 0.156 4.116 3.960 -0.000 0.000 0.264 690 G C -1.707 173.000 174.900 -0.322 0.000 1.335 690 G CA -0.795 43.716 45.100 -0.982 0.000 0.982 690 G HN 0.004 nan 8.290 nan 0.000 0.473 691 V N 1.360 121.232 119.914 -0.069 0.000 2.448 691 V HA 0.682 4.801 4.120 -0.000 0.000 0.295 691 V C 0.088 176.164 176.094 -0.030 0.000 1.025 691 V CA -0.426 61.888 62.300 0.023 0.000 0.859 691 V CB 1.075 32.949 31.823 0.085 0.000 0.988 691 V HN 0.792 nan 8.190 nan 0.000 0.431 692 Q N 2.732 122.514 119.800 -0.029 0.000 2.495 692 Q HA 0.674 5.014 4.340 -0.000 0.000 0.283 692 Q C -1.366 174.613 176.000 -0.035 0.000 1.097 692 Q CA -1.147 54.632 55.803 -0.040 0.000 0.836 692 Q CB 2.336 31.046 28.738 -0.047 0.000 1.426 692 Q HN 0.446 nan 8.270 nan 0.000 0.459 693 L N 0.566 121.765 121.223 -0.040 0.000 2.453 693 L HA 0.195 4.535 4.340 -0.000 0.000 0.261 693 L C 0.959 177.793 176.870 -0.061 0.000 1.179 693 L CA 0.671 55.483 54.840 -0.046 0.000 0.813 693 L CB 0.633 42.667 42.059 -0.043 0.000 1.110 693 L HN 0.943 nan 8.230 nan 0.000 0.466 694 A N 1.651 124.424 122.820 -0.079 0.000 1.929 694 A HA -0.039 4.281 4.320 -0.000 0.000 0.216 694 A C 1.752 179.279 177.584 -0.095 0.000 1.176 694 A CA 0.790 52.755 52.037 -0.119 0.000 0.628 694 A CB -0.272 18.642 19.000 -0.144 0.000 0.816 694 A HN 0.630 nan 8.150 nan 0.000 0.444 695 R N -0.367 120.092 120.500 -0.067 0.000 2.849 695 R HA 0.253 4.593 4.340 -0.000 0.000 0.238 695 R C -0.973 175.302 176.300 -0.041 0.000 1.403 695 R CA 0.143 56.211 56.100 -0.053 0.000 1.303 695 R CB -0.549 29.725 30.300 -0.044 0.000 1.191 695 R HN 0.209 nan 8.270 nan 0.000 0.533 696 V N 0.854 120.744 119.914 -0.040 0.000 2.409 696 V HA 0.195 4.315 4.120 -0.000 0.000 0.290 696 V C 0.028 176.118 176.094 -0.007 0.000 1.017 696 V CA -1.309 60.977 62.300 -0.024 0.000 0.841 696 V CB 1.756 33.563 31.823 -0.027 0.000 1.003 696 V HN 0.144 nan 8.190 nan 0.000 0.426 697 K N 4.923 125.327 120.400 0.007 0.000 2.511 697 K HA 0.158 4.478 4.320 -0.000 0.000 0.280 697 K C -0.337 176.296 176.600 0.055 0.000 1.008 697 K CA -0.079 56.229 56.287 0.035 0.000 1.050 697 K CB 0.305 32.828 32.500 0.039 0.000 0.889 697 K HN 0.557 nan 8.250 nan 0.000 0.484 698 L N 3.419 124.694 121.223 0.086 0.000 2.436 698 L HA 0.210 4.549 4.340 -0.000 0.000 0.265 698 L C 0.771 177.731 176.870 0.150 0.000 1.168 698 L CA -0.630 54.280 54.840 0.117 0.000 0.815 698 L CB 0.946 43.096 42.059 0.152 0.000 1.109 698 L HN 0.746 nan 8.230 nan 0.000 0.462 699 A N 2.219 125.160 122.820 0.201 0.000 2.346 699 A HA 0.605 4.925 4.320 -0.000 0.000 0.252 699 A C 0.037 177.820 177.584 0.330 0.000 1.089 699 A CA 0.058 52.271 52.037 0.293 0.000 0.797 699 A CB 0.439 19.697 19.000 0.430 0.000 1.047 699 A HN 0.808 nan 8.150 nan 0.000 0.494 700 S N -0.421 115.297 115.700 0.030 0.000 2.604 700 S HA 0.429 4.899 4.470 -0.000 0.000 0.296 700 S C -1.032 173.076 174.600 -0.820 0.000 1.097 700 S CA -0.751 57.199 58.200 -0.418 0.000 0.883 700 S CB 0.878 64.032 63.200 -0.076 0.000 1.081 700 S HN 0.820 nan 8.310 nan 0.000 0.448 701 K N 2.649 122.251 120.400 -1.330 0.000 3.022 701 K HA 0.486 4.806 4.320 -0.000 0.000 0.178 701 K C 0.193 176.469 176.600 -0.540 0.000 1.089 701 K CA -0.453 55.289 56.287 -0.907 0.000 0.916 701 K CB 0.344 32.162 32.500 -1.137 0.000 1.159 701 K HN 0.704 nan 8.250 nan 0.000 0.592 702 V N -2.163 117.562 119.914 -0.314 0.000 3.859 702 V HA 0.594 4.714 4.120 -0.000 0.000 0.277 702 V C 0.162 176.192 176.094 -0.107 0.000 1.173 702 V CA -0.804 61.401 62.300 -0.157 0.000 0.872 702 V CB 0.646 32.405 31.823 -0.108 0.000 1.240 702 V HN 0.443 nan 8.190 nan 0.000 0.437 703 K N 0.000 120.360 120.400 -0.066 0.000 2.780 703 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 703 K CA 0.000 56.259 56.287 -0.046 0.000 0.838 703 K CB 0.000 32.469 32.500 -0.052 0.000 1.064 703 K HN 0.000 nan 8.250 nan 0.000 0.543