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 1qzq_1_B DATA FIRST_RESID 161 DATA SEQUENCE GNPFQFYLTR VSGVKPKYNS GALHIKDILS PLFGTLVSSA QFNYCFDVDW DATA SEQUENCE LVKQYPPEFR KKPILLVHGD KREAKAHLHA QAKPYENISL CQAKLDIAFG DATA SEQUENCE THHTKMMLLL YEEGLRVVIH TSNLIHADWH QKTQGIWLSP LYPRIADGTH DATA SEQUENCE KSGESPTHFK ADLISYLMAY NAPSLKEWID VIHKHDLSET NVYLIGSTPG DATA SEQUENCE RFQGSQKDNW GHFRLKKLLK DHASSMPNAE SWPVVGQFSS VGSLGADESK DATA SEQUENCE WLCSEFKESM LTLGKESXXX XXXSVPLYLI YPSVENVRTS LEGYPAGGSL DATA SEQUENCE PYSIQTAEKQ NWLHSYFHKW SAETSGRSNA MPHIKTYMRP SPDFSKIAWF DATA SEQUENCE LVTSANLSKA AWGALEKNGT QLMIRSYELG VLFLPSAFGL DSFKVKQKFX DATA SEQUENCE XXXXEPMATF PVPYDLPPEL YGSKDRPWIW NIPYVKAPDT HGNMWVPS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 161 G HA2 0.000 nan 3.960 nan 0.000 0.244 161 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 161 G C 0.000 174.839 174.900 -0.101 0.000 0.946 161 G CA 0.000 45.105 45.100 0.009 0.000 0.502 162 N N 0.341 118.949 118.700 -0.152 0.000 2.732 162 N HA 0.561 5.301 4.740 0.000 0.000 0.259 162 N C -2.290 173.088 175.510 -0.219 0.000 1.402 162 N CA -1.303 51.615 53.050 -0.220 0.000 0.829 162 N CB 3.058 41.369 38.487 -0.293 0.000 1.495 162 N HN 0.133 nan 8.380 nan 0.000 0.511 163 P HA -0.024 nan 4.420 nan 0.000 0.223 163 P C 0.392 177.551 177.300 -0.235 0.000 1.151 163 P CA 0.968 63.871 63.100 -0.329 0.000 0.787 163 P CB -0.030 31.382 31.700 -0.479 0.000 0.788 164 F N -0.235 119.715 119.950 -0.001 0.000 2.416 164 F HA 0.107 4.634 4.527 0.000 0.000 0.296 164 F C 1.345 177.396 175.800 0.418 0.000 1.099 164 F CA 0.329 58.423 58.000 0.156 0.000 1.427 164 F CB -0.989 37.719 39.000 -0.487 0.000 1.079 164 F HN -0.148 nan 8.300 nan 0.000 0.536 165 Q N -0.470 119.462 119.800 0.220 0.000 2.475 165 Q HA -0.257 4.083 4.340 0.000 0.000 0.280 165 Q C -0.592 175.623 176.000 0.358 0.000 1.234 165 Q CA 0.657 56.578 55.803 0.196 0.000 0.873 165 Q CB -2.265 26.621 28.738 0.247 0.000 1.256 165 Q HN 0.526 nan 8.270 nan 0.000 0.475 166 F N 0.692 120.605 119.950 -0.062 0.000 2.411 166 F HA 0.539 5.066 4.527 0.000 0.000 0.352 166 F C -0.544 175.163 175.800 -0.156 0.000 1.123 166 F CA -0.728 57.338 58.000 0.109 0.000 1.044 166 F CB 0.752 39.693 39.000 -0.098 0.000 1.135 166 F HN -0.036 nan 8.300 nan 0.000 0.461 167 Y N 5.012 125.083 120.300 -0.382 0.000 2.602 167 Y HA 0.651 5.201 4.550 0.000 0.000 0.342 167 Y C -0.771 174.919 175.900 -0.351 0.000 1.029 167 Y CA -1.281 56.665 58.100 -0.257 0.000 1.080 167 Y CB 1.491 39.925 38.460 -0.042 0.000 1.284 167 Y HN 0.391 nan 8.280 nan 0.000 0.485 168 L N 0.935 122.182 121.223 0.039 0.000 2.334 168 L HA 0.629 4.969 4.340 0.000 0.000 0.270 168 L C 0.118 177.011 176.870 0.037 0.000 1.018 168 L CA -1.125 53.682 54.840 -0.055 0.000 0.811 168 L CB 1.911 43.873 42.059 -0.162 0.000 1.271 168 L HN 0.760 nan 8.230 nan 0.000 0.443 169 T N -1.330 113.220 114.554 -0.007 0.000 2.899 169 T HA 0.344 4.694 4.350 0.000 0.000 0.295 169 T C 0.256 175.014 174.700 0.096 0.000 1.033 169 T CA -0.804 61.328 62.100 0.053 0.000 1.084 169 T CB 0.710 69.533 68.868 -0.074 0.000 0.979 169 T HN 0.433 nan 8.240 nan 0.000 0.532 170 R N 0.641 121.252 120.500 0.185 0.000 2.623 170 R HA 0.410 4.750 4.340 0.000 0.000 0.271 170 R C -0.681 175.676 176.300 0.094 0.000 1.043 170 R CA -0.330 55.857 56.100 0.145 0.000 1.083 170 R CB 0.398 30.798 30.300 0.166 0.000 0.974 170 R HN 0.465 nan 8.270 nan 0.000 0.436 171 V N 2.376 122.312 119.914 0.037 0.000 2.448 171 V HA 0.158 4.278 4.120 0.000 0.000 0.295 171 V C -0.276 175.785 176.094 -0.055 0.000 1.025 171 V CA -0.597 61.684 62.300 -0.031 0.000 0.859 171 V CB 2.004 33.799 31.823 -0.047 0.000 0.988 171 V HN 0.788 nan 8.190 nan 0.000 0.431 172 S N 3.201 118.809 115.700 -0.152 0.000 2.523 172 S HA 0.570 5.040 4.470 0.000 0.000 0.275 172 S C 1.067 175.594 174.600 -0.122 0.000 1.281 172 S CA 0.501 58.620 58.200 -0.136 0.000 1.050 172 S CB 1.094 64.162 63.200 -0.219 0.000 0.937 172 S HN 1.490 nan 8.310 nan 0.000 0.492 173 G N 1.098 109.874 108.800 -0.040 0.000 2.184 173 G HA2 -0.201 3.759 3.960 0.000 0.000 0.206 173 G HA3 -0.201 3.759 3.960 0.000 0.000 0.206 173 G C 0.030 174.927 174.900 -0.005 0.000 0.995 173 G CA -0.078 45.009 45.100 -0.022 0.000 0.651 173 G HN 1.311 nan 8.290 nan 0.000 0.511 174 V N -2.501 117.422 119.914 0.015 0.000 3.019 174 V HA 0.833 4.953 4.120 0.000 0.000 0.317 174 V C 0.563 176.737 176.094 0.133 0.000 1.094 174 V CA -1.593 60.746 62.300 0.064 0.000 1.000 174 V CB 1.526 33.374 31.823 0.041 0.000 1.060 174 V HN 0.247 nan 8.190 nan 0.000 0.443 175 K N 2.716 123.258 120.400 0.237 0.000 2.414 175 K HA 0.217 4.537 4.320 0.000 0.000 0.272 175 K C -1.505 175.158 176.600 0.105 0.000 0.993 175 K CA -0.648 55.729 56.287 0.150 0.000 0.964 175 K CB 0.720 33.286 32.500 0.110 0.000 0.925 175 K HN 0.628 nan 8.250 nan 0.000 0.487 176 P HA -0.247 nan 4.420 nan 0.000 0.217 176 P C 0.371 177.655 177.300 -0.027 0.000 1.148 176 P CA 1.649 64.755 63.100 0.011 0.000 0.828 176 P CB 0.143 31.841 31.700 -0.002 0.000 0.783 177 K N -1.133 119.186 120.400 -0.135 0.000 2.209 177 K HA -0.141 4.179 4.320 0.000 0.000 0.204 177 K C 1.623 178.103 176.600 -0.201 0.000 1.048 177 K CA 1.373 57.527 56.287 -0.221 0.000 0.940 177 K CB -1.177 31.096 32.500 -0.377 0.000 0.729 177 K HN 0.135 nan 8.250 nan 0.000 0.451 178 Y N 0.899 121.214 120.300 0.024 0.000 2.546 178 Y HA 0.116 4.666 4.550 0.000 0.000 0.287 178 Y C 1.032 176.957 175.900 0.042 0.000 1.158 178 Y CA 0.118 58.237 58.100 0.031 0.000 1.307 178 Y CB 0.031 38.495 38.460 0.006 0.000 1.036 178 Y HN 0.183 nan 8.280 nan 0.000 0.532 179 N N -0.812 117.981 118.700 0.155 0.000 2.184 179 N HA 0.022 4.762 4.740 0.000 0.000 0.206 179 N C -0.063 175.510 175.510 0.105 0.000 1.151 179 N CA 0.267 53.392 53.050 0.124 0.000 0.878 179 N CB 0.323 38.866 38.487 0.094 0.000 1.014 179 N HN 0.098 nan 8.380 nan 0.000 0.512 180 S N -0.561 115.188 115.700 0.081 0.000 2.448 180 S HA 0.520 4.990 4.470 0.000 0.000 0.279 180 S C 1.235 175.895 174.600 0.101 0.000 1.195 180 S CA 0.317 58.556 58.200 0.065 0.000 1.051 180 S CB 1.104 64.318 63.200 0.023 0.000 0.948 180 S HN 0.374 nan 8.310 nan 0.000 0.493 181 G N 1.824 110.701 108.800 0.128 0.000 2.201 181 G HA2 0.029 3.989 3.960 0.000 0.000 0.212 181 G HA3 0.029 3.989 3.960 0.000 0.000 0.212 181 G C 0.215 175.285 174.900 0.282 0.000 0.994 181 G CA -0.197 45.014 45.100 0.185 0.000 0.644 181 G HN 1.499 nan 8.290 nan 0.000 0.508 182 A N 0.061 123.010 122.820 0.215 0.000 2.282 182 A HA 0.895 5.215 4.320 0.000 0.000 0.319 182 A C -0.017 177.660 177.584 0.154 0.000 1.121 182 A CA -0.327 51.834 52.037 0.206 0.000 0.836 182 A CB 0.845 19.940 19.000 0.158 0.000 1.146 182 A HN 0.792 nan 8.150 nan 0.000 0.494 183 L N 0.656 121.957 121.223 0.130 0.000 2.354 183 L HA 0.461 4.801 4.340 0.000 0.000 0.269 183 L C -0.437 176.561 176.870 0.212 0.000 1.005 183 L CA -0.743 54.147 54.840 0.083 0.000 0.819 183 L CB 2.049 44.061 42.059 -0.079 0.000 1.311 183 L HN 0.943 nan 8.230 nan 0.000 0.423 184 H N 0.974 120.092 119.070 0.079 0.000 2.573 184 H HA 0.304 4.860 4.556 0.000 0.000 0.351 184 H C 0.577 175.864 175.328 -0.068 0.000 1.163 184 H CA -0.406 55.722 56.048 0.134 0.000 1.205 184 H CB 1.752 31.550 29.762 0.060 0.000 1.605 184 H HN 0.614 nan 8.280 nan 0.000 0.525 185 I N 2.365 122.332 120.570 -1.005 0.000 2.399 185 I HA -0.247 3.923 4.170 0.000 0.000 0.254 185 I C 1.346 177.010 176.117 -0.756 0.000 1.146 185 I CA 1.450 62.054 61.300 -1.160 0.000 1.412 185 I CB -0.056 36.771 38.000 -1.954 0.000 1.076 185 I HN 0.619 nan 8.210 nan 0.000 0.432 186 K N 0.373 120.447 120.400 -0.544 0.000 2.211 186 K HA -0.140 4.180 4.320 0.000 0.000 0.203 186 K C 1.558 178.028 176.600 -0.217 0.000 1.050 186 K CA 1.392 57.516 56.287 -0.271 0.000 0.945 186 K CB -0.121 32.371 32.500 -0.013 0.000 0.732 186 K HN 0.473 nan 8.250 nan 0.000 0.451 187 D N 1.018 121.314 120.400 -0.173 0.000 2.149 187 D HA -0.093 4.547 4.640 0.000 0.000 0.201 187 D C 1.937 177.930 176.300 -0.512 0.000 0.972 187 D CA 0.956 54.852 54.000 -0.173 0.000 0.835 187 D CB -0.022 40.738 40.800 -0.066 0.000 0.966 187 D HN 0.188 nan 8.370 nan 0.000 0.476 188 I N 0.948 121.157 120.570 -0.603 0.000 2.226 188 I HA -0.208 3.962 4.170 0.000 0.000 0.245 188 I C 2.172 177.813 176.117 -0.793 0.000 1.100 188 I CA 0.834 61.606 61.300 -0.880 0.000 1.374 188 I CB -0.090 37.582 38.000 -0.546 0.000 1.057 188 I HN -0.061 nan 8.210 nan 0.000 0.413 189 L N -0.130 120.780 121.223 -0.522 0.000 2.599 189 L HA 0.050 4.390 4.340 0.000 0.000 0.230 189 L C 1.370 178.201 176.870 -0.065 0.000 1.141 189 L CA -0.212 54.431 54.840 -0.329 0.000 0.877 189 L CB -0.374 41.374 42.059 -0.518 0.000 1.009 189 L HN 0.140 nan 8.230 nan 0.000 0.447 190 S N 0.629 116.258 115.700 -0.118 0.000 2.559 190 S HA 0.029 4.499 4.470 0.000 0.000 0.282 190 S C -1.350 173.413 174.600 0.273 0.000 1.336 190 S CA -0.897 57.347 58.200 0.074 0.000 1.037 190 S CB 0.940 64.196 63.200 0.093 0.000 0.853 190 S HN -0.028 nan 8.310 nan 0.000 0.523 191 P HA 0.029 nan 4.420 nan 0.000 0.223 191 P C 1.054 178.461 177.300 0.177 0.000 1.151 191 P CA 0.791 64.099 63.100 0.347 0.000 0.787 191 P CB 0.029 31.791 31.700 0.103 0.000 0.788 192 L N -2.873 118.440 121.223 0.150 0.000 2.265 192 L HA -0.099 4.241 4.340 0.000 0.000 0.215 192 L C 1.593 178.443 176.870 -0.033 0.000 1.117 192 L CA 1.135 56.008 54.840 0.055 0.000 0.782 192 L CB -0.779 41.317 42.059 0.062 0.000 0.914 192 L HN -0.051 nan 8.230 nan 0.000 0.441 193 F N 0.048 119.909 119.950 -0.148 0.000 2.797 193 F HA 0.324 4.851 4.527 0.000 0.000 0.302 193 F C 1.311 176.721 175.800 -0.650 0.000 1.130 193 F CA 0.292 58.126 58.000 -0.276 0.000 1.387 193 F CB 0.099 38.991 39.000 -0.180 0.000 1.107 193 F HN 0.068 nan 8.300 nan 0.000 0.577 194 G N -0.773 107.792 108.800 -0.391 0.000 2.340 194 G HA2 0.045 4.005 3.960 0.000 0.000 0.527 194 G HA3 0.045 4.005 3.960 0.000 0.000 0.527 194 G C -0.919 173.824 174.900 -0.262 0.000 1.381 194 G CA -1.172 43.560 45.100 -0.614 0.000 1.001 194 G HN -0.199 nan 8.290 nan 0.000 0.626 195 T N 1.697 116.198 114.554 -0.088 0.000 2.875 195 T HA 0.423 4.773 4.350 0.000 0.000 0.307 195 T C 0.626 175.294 174.700 -0.053 0.000 1.013 195 T CA -0.215 61.912 62.100 0.045 0.000 0.970 195 T CB 0.785 69.719 68.868 0.111 0.000 0.986 195 T HN 0.764 nan 8.240 nan 0.000 0.536 196 L N 4.766 125.646 121.223 -0.571 0.000 2.578 196 L HA 0.051 4.391 4.340 0.000 0.000 0.279 196 L C 0.909 177.629 176.870 -0.251 0.000 1.227 196 L CA 0.840 55.403 54.840 -0.462 0.000 0.900 196 L CB 0.483 41.898 42.059 -1.074 0.000 1.144 196 L HN 0.455 nan 8.230 nan 0.000 0.496 197 V N 2.581 122.445 119.914 -0.083 0.000 3.090 197 V HA 0.328 4.448 4.120 0.000 0.000 0.237 197 V C 0.518 176.609 176.094 -0.006 0.000 1.209 197 V CA 0.920 63.206 62.300 -0.023 0.000 1.209 197 V CB 0.872 32.701 31.823 0.010 0.000 0.971 197 V HN 0.854 nan 8.190 nan 0.000 0.477 198 S N -0.872 114.843 115.700 0.025 0.000 2.587 198 S HA 0.677 5.147 4.470 0.000 0.000 0.269 198 S C -1.220 173.546 174.600 0.276 0.000 1.154 198 S CA 0.260 58.535 58.200 0.126 0.000 0.824 198 S CB 2.048 65.293 63.200 0.076 0.000 1.118 198 S HN 0.662 nan 8.310 nan 0.000 0.462 199 S N 0.957 116.879 115.700 0.370 0.000 2.588 199 S HA 0.885 5.355 4.470 0.000 0.000 0.269 199 S C -1.203 173.463 174.600 0.111 0.000 1.157 199 S CA -0.319 58.023 58.200 0.236 0.000 0.824 199 S CB 1.127 64.434 63.200 0.179 0.000 1.126 199 S HN 1.686 nan 8.310 nan 0.000 0.464 200 A N 1.310 123.982 122.820 -0.247 0.000 2.393 200 A HA 0.811 5.131 4.320 0.000 0.000 0.306 200 A C -1.263 176.297 177.584 -0.041 0.000 1.050 200 A CA -0.669 51.197 52.037 -0.286 0.000 0.724 200 A CB 1.722 20.230 19.000 -0.820 0.000 1.248 200 A HN 0.648 nan 8.150 nan 0.000 0.424 201 Q N 1.760 121.585 119.800 0.041 0.000 2.339 201 Q HA 0.434 4.774 4.340 0.000 0.000 0.268 201 Q C -1.664 174.505 176.000 0.282 0.000 1.027 201 Q CA 0.014 55.968 55.803 0.251 0.000 0.759 201 Q CB 1.445 30.377 28.738 0.324 0.000 1.244 201 Q HN 0.597 nan 8.270 nan 0.000 0.464 202 F N 1.873 121.959 119.950 0.226 0.000 2.404 202 F HA 0.500 5.027 4.527 0.000 0.000 0.339 202 F C 0.925 176.915 175.800 0.318 0.000 1.105 202 F CA -0.240 57.962 58.000 0.337 0.000 1.087 202 F CB 1.059 40.247 39.000 0.314 0.000 1.143 202 F HN 0.375 nan 8.300 nan 0.000 0.491 203 N N 0.841 119.883 118.700 0.569 0.000 3.356 203 N HA 0.041 4.781 4.740 0.000 0.000 0.246 203 N C -0.563 175.192 175.510 0.408 0.000 1.480 203 N CA -0.429 52.742 53.050 0.202 0.000 0.877 203 N CB 0.955 39.192 38.487 -0.417 0.000 1.431 203 N HN 0.503 nan 8.380 nan 0.000 0.500 204 Y N 0.713 121.076 120.300 0.105 0.000 2.259 204 Y HA 0.436 4.986 4.550 0.000 0.000 0.285 204 Y C 0.689 176.746 175.900 0.262 0.000 1.130 204 Y CA 1.012 59.274 58.100 0.270 0.000 1.144 204 Y CB -0.106 38.501 38.460 0.246 0.000 1.093 204 Y HN 0.477 nan 8.280 nan 0.000 0.507 205 C N 1.992 121.310 119.300 0.031 0.000 2.366 205 C HA 0.556 5.016 4.460 0.000 0.000 0.345 205 C C -1.059 173.876 174.990 -0.091 0.000 1.209 205 C CA -0.659 58.369 59.018 0.018 0.000 2.050 205 C CB -0.489 27.312 27.740 0.102 0.000 2.359 205 C HN 0.323 nan 8.230 nan 0.000 0.527 206 F N 1.421 121.411 119.950 0.065 0.000 2.588 206 F HA 0.447 4.974 4.527 0.000 0.000 0.314 206 F C 0.033 175.888 175.800 0.093 0.000 1.069 206 F CA -0.745 57.313 58.000 0.096 0.000 0.931 206 F CB 1.214 40.243 39.000 0.048 0.000 1.260 206 F HN 0.396 nan 8.300 nan 0.000 0.465 207 D N 1.690 122.295 120.400 0.340 0.000 2.363 207 D HA 0.260 4.900 4.640 0.000 0.000 0.258 207 D C 0.626 177.112 176.300 0.309 0.000 1.259 207 D CA -0.052 54.112 54.000 0.273 0.000 0.921 207 D CB 1.417 42.356 40.800 0.232 0.000 1.201 207 D HN 0.271 nan 8.370 nan 0.000 0.524 208 V N 2.517 122.547 119.914 0.194 0.000 2.324 208 V HA -0.245 3.875 4.120 0.000 0.000 0.250 208 V C 1.872 177.955 176.094 -0.018 0.000 1.060 208 V CA 1.677 64.016 62.300 0.066 0.000 1.042 208 V CB -0.274 31.540 31.823 -0.014 0.000 0.650 208 V HN 0.453 nan 8.190 nan 0.000 0.450 209 D N -1.117 119.350 120.400 0.112 0.000 2.104 209 D HA -0.235 4.405 4.640 0.000 0.000 0.194 209 D C 1.696 178.070 176.300 0.123 0.000 0.994 209 D CA 1.765 55.854 54.000 0.150 0.000 0.830 209 D CB -0.363 40.566 40.800 0.215 0.000 0.959 209 D HN 0.673 nan 8.370 nan 0.000 0.452 210 W N 1.447 122.765 121.300 0.030 0.000 2.354 210 W HA -0.185 4.475 4.660 0.000 0.000 0.315 210 W C 2.167 178.684 176.519 -0.002 0.000 1.206 210 W CA 1.101 58.464 57.345 0.030 0.000 1.290 210 W CB -0.681 28.816 29.460 0.062 0.000 1.152 210 W HN -0.009 nan 8.180 nan 0.000 0.489 211 L N 0.814 122.088 121.223 0.084 0.000 1.990 211 L HA -0.243 4.097 4.340 0.000 0.000 0.213 211 L C 2.311 179.077 176.870 -0.173 0.000 1.072 211 L CA 2.548 57.308 54.840 -0.134 0.000 0.755 211 L CB -1.505 40.652 42.059 0.162 0.000 0.889 211 L HN 0.010 nan 8.230 nan 0.000 0.432 212 V N -0.172 119.636 119.914 -0.176 0.000 2.392 212 V HA -0.323 3.797 4.120 0.000 0.000 0.249 212 V C 2.538 178.569 176.094 -0.105 0.000 1.059 212 V CA 2.107 64.291 62.300 -0.192 0.000 1.051 212 V CB -0.875 30.679 31.823 -0.448 0.000 0.658 212 V HN 0.484 nan 8.190 nan 0.000 0.455 213 K N -0.374 119.917 120.400 -0.181 0.000 2.439 213 K HA -0.105 4.215 4.320 0.000 0.000 0.197 213 K C 2.092 178.530 176.600 -0.271 0.000 1.041 213 K CA 0.570 56.749 56.287 -0.178 0.000 0.970 213 K CB -0.044 32.362 32.500 -0.157 0.000 0.773 213 K HN 0.468 nan 8.250 nan 0.000 0.479 214 Q N -0.442 119.104 119.800 -0.423 0.000 2.269 214 Q HA -0.002 4.338 4.340 0.000 0.000 0.201 214 Q C 0.194 175.994 176.000 -0.334 0.000 0.946 214 Q CA 0.824 56.311 55.803 -0.527 0.000 0.877 214 Q CB -0.127 28.065 28.738 -0.910 0.000 0.963 214 Q HN 0.274 nan 8.270 nan 0.000 0.472 215 Y N 1.376 121.530 120.300 -0.244 0.000 2.336 215 Y HA 0.146 4.696 4.550 0.000 0.000 0.331 215 Y C -1.739 174.107 175.900 -0.090 0.000 1.211 215 Y CA -2.242 55.797 58.100 -0.102 0.000 1.346 215 Y CB -0.047 38.394 38.460 -0.031 0.000 1.271 215 Y HN -0.037 nan 8.280 nan 0.000 0.538 216 P HA 0.020 nan 4.420 nan 0.000 0.268 216 P C -2.051 175.183 177.300 -0.109 0.000 1.205 216 P CA -0.910 62.116 63.100 -0.125 0.000 0.771 216 P CB 0.506 31.986 31.700 -0.367 0.000 0.858 217 P HA -0.277 nan 4.420 nan 0.000 0.218 217 P C 1.368 178.626 177.300 -0.070 0.000 1.152 217 P CA 1.647 64.707 63.100 -0.068 0.000 0.857 217 P CB -0.173 31.485 31.700 -0.069 0.000 0.787 218 E N -1.222 118.872 120.200 -0.176 0.000 2.152 218 E HA -0.127 4.223 4.350 0.000 0.000 0.192 218 E C 1.407 178.051 176.600 0.073 0.000 0.983 218 E CA 1.296 57.619 56.400 -0.129 0.000 0.818 218 E CB -1.192 28.352 29.700 -0.259 0.000 0.758 218 E HN 0.273 nan 8.360 nan 0.000 0.467 219 F N 1.406 121.393 119.950 0.062 0.000 2.789 219 F HA 0.295 4.822 4.527 0.000 0.000 0.300 219 F C 2.137 177.941 175.800 0.007 0.000 1.132 219 F CA -0.400 57.646 58.000 0.078 0.000 1.404 219 F CB -0.399 38.704 39.000 0.173 0.000 1.114 219 F HN -0.087 nan 8.300 nan 0.000 0.584 220 R N 0.489 121.077 120.500 0.145 0.000 2.241 220 R HA -0.124 4.216 4.340 0.000 0.000 0.224 220 R C 1.637 177.926 176.300 -0.019 0.000 1.101 220 R CA 0.968 57.074 56.100 0.009 0.000 0.995 220 R CB -0.187 30.125 30.300 0.020 0.000 0.870 220 R HN 0.268 nan 8.270 nan 0.000 0.463 221 K N 0.038 120.459 120.400 0.035 0.000 2.379 221 K HA 0.052 4.372 4.320 0.000 0.000 0.194 221 K C 0.089 176.697 176.600 0.013 0.000 1.031 221 K CA 0.126 56.429 56.287 0.027 0.000 1.037 221 K CB 0.412 32.938 32.500 0.043 0.000 0.824 221 K HN -0.084 nan 8.250 nan 0.000 0.516 222 K N 1.770 122.179 120.400 0.016 0.000 2.380 222 K HA 0.103 4.423 4.320 0.000 0.000 0.267 222 K C -2.547 174.031 176.600 -0.037 0.000 0.990 222 K CA -2.006 54.283 56.287 0.004 0.000 0.946 222 K CB -0.338 32.172 32.500 0.016 0.000 0.937 222 K HN -0.120 nan 8.250 nan 0.000 0.491 223 P HA 0.161 nan 4.420 nan 0.000 0.269 223 P C -0.385 176.921 177.300 0.009 0.000 1.209 223 P CA 0.257 63.360 63.100 0.004 0.000 0.776 223 P CB 0.424 32.141 31.700 0.028 0.000 0.876 224 I N 2.300 122.867 120.570 -0.004 0.000 2.534 224 I HA 0.283 4.453 4.170 0.000 0.000 0.288 224 I C -0.879 175.251 176.117 0.021 0.000 1.077 224 I CA -0.977 60.319 61.300 -0.006 0.000 1.051 224 I CB 2.046 39.974 38.000 -0.120 0.000 1.234 224 I HN 0.123 nan 8.210 nan 0.000 0.425 225 L N 7.744 128.997 121.223 0.050 0.000 2.287 225 L HA 0.544 4.884 4.340 0.000 0.000 0.287 225 L C -1.105 175.708 176.870 -0.095 0.000 1.022 225 L CA -0.158 54.679 54.840 -0.005 0.000 0.814 225 L CB 1.090 43.190 42.059 0.068 0.000 1.217 225 L HN 0.431 nan 8.230 nan 0.000 0.420 226 L N 6.405 127.552 121.223 -0.127 0.000 2.257 226 L HA 0.495 4.835 4.340 0.000 0.000 0.290 226 L C -0.698 176.041 176.870 -0.219 0.000 1.044 226 L CA -0.839 53.905 54.840 -0.161 0.000 0.810 226 L CB 1.496 43.332 42.059 -0.372 0.000 1.193 226 L HN 0.321 nan 8.230 nan 0.000 0.425 227 V N 3.630 123.381 119.914 -0.273 0.000 2.347 227 V HA 0.404 4.524 4.120 0.000 0.000 0.280 227 V C 0.025 175.939 176.094 -0.299 0.000 1.021 227 V CA -0.584 61.431 62.300 -0.476 0.000 0.847 227 V CB 0.727 31.941 31.823 -1.016 0.000 0.990 227 V HN 0.765 nan 8.190 nan 0.000 0.444 228 H N 2.633 121.467 119.070 -0.394 0.000 2.949 228 H HA 0.692 5.248 4.556 0.000 0.000 0.310 228 H C 0.201 175.374 175.328 -0.259 0.000 1.405 228 H CA -0.640 55.275 56.048 -0.222 0.000 1.253 228 H CB 2.423 32.083 29.762 -0.170 0.000 1.932 228 H HN 0.508 nan 8.280 nan 0.000 0.602 229 G N 0.159 108.953 108.800 -0.010 0.000 3.969 229 G HA2 0.084 4.044 3.960 0.000 0.000 0.291 229 G HA3 0.084 4.044 3.960 0.000 0.000 0.291 229 G C -0.661 174.356 174.900 0.194 0.000 1.016 229 G CA -0.277 44.839 45.100 0.028 0.000 0.819 229 G HN 0.490 nan 8.290 nan 0.000 0.493 230 D N 1.490 122.136 120.400 0.410 0.000 2.424 230 D HA 0.268 4.908 4.640 0.000 0.000 0.244 230 D C 0.254 176.671 176.300 0.195 0.000 1.134 230 D CA 0.732 54.885 54.000 0.254 0.000 0.881 230 D CB 1.464 42.344 40.800 0.134 0.000 1.191 230 D HN 0.178 nan 8.370 nan 0.000 0.445 231 K N 2.162 122.642 120.400 0.135 0.000 2.328 231 K HA 0.542 4.862 4.320 0.000 0.000 0.246 231 K C 0.519 177.173 176.600 0.089 0.000 0.955 231 K CA -0.731 55.620 56.287 0.107 0.000 0.817 231 K CB 2.636 35.185 32.500 0.082 0.000 1.208 231 K HN 0.362 nan 8.250 nan 0.000 0.432 232 R N 0.620 121.168 120.500 0.079 0.000 3.988 232 R HA -0.318 4.022 4.340 0.000 0.000 0.345 232 R C 1.226 177.569 176.300 0.071 0.000 0.241 232 R CA 1.683 57.822 56.100 0.065 0.000 1.136 232 R CB -1.229 29.102 30.300 0.053 0.000 1.014 232 R HN 0.751 nan 8.270 nan 0.000 0.555 233 E N 0.612 120.849 120.200 0.062 0.000 2.077 233 E HA -0.106 4.244 4.350 0.000 0.000 0.193 233 E C 2.024 178.675 176.600 0.086 0.000 0.989 233 E CA 1.618 58.057 56.400 0.065 0.000 0.800 233 E CB -0.198 29.528 29.700 0.045 0.000 0.746 233 E HN 0.519 nan 8.360 nan 0.000 0.452 234 A N 1.387 124.254 122.820 0.078 0.000 1.892 234 A HA -0.326 3.994 4.320 0.000 0.000 0.218 234 A C 2.105 179.733 177.584 0.073 0.000 1.188 234 A CA 2.066 54.154 52.037 0.084 0.000 0.631 234 A CB -0.558 18.487 19.000 0.075 0.000 0.822 234 A HN 0.168 nan 8.150 nan 0.000 0.447 235 K N -0.459 119.985 120.400 0.072 0.000 2.097 235 K HA -0.085 4.235 4.320 0.000 0.000 0.206 235 K C 2.119 178.785 176.600 0.111 0.000 1.049 235 K CA 1.270 57.590 56.287 0.056 0.000 0.933 235 K CB -0.328 32.263 32.500 0.152 0.000 0.717 235 K HN 0.378 nan 8.250 nan 0.000 0.442 236 A N 0.364 123.269 122.820 0.142 0.000 1.898 236 A HA -0.196 4.124 4.320 0.000 0.000 0.216 236 A C 1.944 179.607 177.584 0.131 0.000 1.181 236 A CA 1.791 53.919 52.037 0.151 0.000 0.620 236 A CB -0.903 18.157 19.000 0.101 0.000 0.819 236 A HN 0.590 nan 8.150 nan 0.000 0.442 237 H N -0.494 118.589 119.070 0.022 0.000 2.352 237 H HA -0.121 4.435 4.556 0.000 0.000 0.299 237 H C 1.757 177.070 175.328 -0.025 0.000 1.097 237 H CA 1.852 57.905 56.048 0.008 0.000 1.311 237 H CB -0.240 29.527 29.762 0.009 0.000 1.377 237 H HN 0.315 nan 8.280 nan 0.000 0.504 238 L N -0.010 121.138 121.223 -0.124 0.000 2.017 238 L HA -0.183 4.157 4.340 0.000 0.000 0.208 238 L C 2.156 178.844 176.870 -0.303 0.000 1.073 238 L CA 1.947 56.600 54.840 -0.311 0.000 0.745 238 L CB -1.056 40.706 42.059 -0.495 0.000 0.894 238 L HN 0.425 nan 8.230 nan 0.000 0.432 239 H N -0.403 118.559 119.070 -0.180 0.000 2.387 239 H HA -0.104 4.452 4.556 0.000 0.000 0.299 239 H C 2.095 177.363 175.328 -0.100 0.000 1.099 239 H CA 1.483 57.456 56.048 -0.125 0.000 1.315 239 H CB -0.248 29.467 29.762 -0.078 0.000 1.380 239 H HN 0.527 nan 8.280 nan 0.000 0.513 240 A N 1.128 123.952 122.820 0.007 0.000 1.902 240 A HA -0.196 4.124 4.320 0.000 0.000 0.217 240 A C 2.386 179.926 177.584 -0.073 0.000 1.181 240 A CA 1.502 53.519 52.037 -0.033 0.000 0.623 240 A CB -0.453 18.523 19.000 -0.039 0.000 0.818 240 A HN 0.467 nan 8.150 nan 0.000 0.443 241 Q N -0.781 118.925 119.800 -0.157 0.000 2.167 241 Q HA -0.066 4.274 4.340 0.000 0.000 0.202 241 Q C 2.329 178.366 176.000 0.062 0.000 0.970 241 Q CA 1.245 57.002 55.803 -0.078 0.000 0.855 241 Q CB -0.321 28.340 28.738 -0.129 0.000 0.911 241 Q HN 0.691 nan 8.270 nan 0.000 0.438 242 A N 1.099 123.925 122.820 0.011 0.000 1.970 242 A HA -0.149 4.171 4.320 0.000 0.000 0.216 242 A C 1.952 179.606 177.584 0.118 0.000 1.170 242 A CA 1.168 53.258 52.037 0.087 0.000 0.645 242 A CB -0.234 18.744 19.000 -0.037 0.000 0.816 242 A HN 0.086 nan 8.150 nan 0.000 0.447 243 K N 0.636 121.063 120.400 0.046 0.000 2.066 243 K HA -0.205 4.115 4.320 0.000 0.000 0.221 243 K C -0.785 175.787 176.600 -0.046 0.000 1.056 243 K CA 2.618 58.911 56.287 0.009 0.000 0.950 243 K CB -1.549 30.946 32.500 -0.009 0.000 0.726 243 K HN 0.394 nan 8.250 nan 0.000 0.456 244 P HA -0.140 nan 4.420 nan 0.000 0.216 244 P C -0.353 176.696 177.300 -0.419 0.000 1.153 244 P CA 1.270 64.159 63.100 -0.352 0.000 0.858 244 P CB -0.039 31.306 31.700 -0.592 0.000 0.789 245 Y N -0.076 120.208 120.300 -0.027 0.000 2.477 245 Y HA 0.159 4.709 4.550 0.000 0.000 0.349 245 Y C 1.602 177.484 175.900 -0.030 0.000 0.977 245 Y CA -0.232 57.849 58.100 -0.032 0.000 1.214 245 Y CB -0.120 38.314 38.460 -0.043 0.000 1.124 245 Y HN -0.024 nan 8.280 nan 0.000 0.521 246 E N 1.861 122.098 120.200 0.062 0.000 2.274 246 E HA -0.174 4.176 4.350 0.000 0.000 0.194 246 E C 1.345 177.970 176.600 0.042 0.000 0.996 246 E CA 0.811 57.234 56.400 0.038 0.000 0.840 246 E CB 0.109 29.816 29.700 0.011 0.000 0.772 246 E HN 0.746 nan 8.360 nan 0.000 0.491 247 N N 0.934 119.664 118.700 0.051 0.000 2.521 247 N HA -0.078 4.662 4.740 0.000 0.000 0.188 247 N C 0.455 175.972 175.510 0.012 0.000 1.146 247 N CA 0.431 53.495 53.050 0.024 0.000 0.893 247 N CB 0.161 38.654 38.487 0.009 0.000 0.975 247 N HN 0.135 nan 8.380 nan 0.000 0.451 248 I N 1.404 121.990 120.570 0.028 0.000 2.321 248 I HA 0.131 4.301 4.170 0.000 0.000 0.291 248 I C -0.218 175.901 176.117 0.003 0.000 0.998 248 I CA -0.410 60.890 61.300 -0.001 0.000 1.227 248 I CB 1.399 39.393 38.000 -0.009 0.000 1.368 248 I HN -0.059 nan 8.210 nan 0.000 0.466 249 S N 6.686 122.382 115.700 -0.006 0.000 2.578 249 S HA 0.750 5.220 4.470 0.000 0.000 0.301 249 S C -0.574 174.003 174.600 -0.038 0.000 1.091 249 S CA -0.709 57.492 58.200 0.002 0.000 1.032 249 S CB 2.142 65.355 63.200 0.021 0.000 1.064 249 S HN 0.232 nan 8.310 nan 0.000 0.508 250 L N 1.024 122.229 121.223 -0.030 0.000 2.319 250 L HA 0.716 5.056 4.340 0.000 0.000 0.267 250 L C -0.505 176.352 176.870 -0.022 0.000 1.011 250 L CA -0.461 54.338 54.840 -0.068 0.000 0.818 250 L CB 1.706 43.663 42.059 -0.169 0.000 1.316 250 L HN 0.880 nan 8.230 nan 0.000 0.432 251 C N 1.723 120.980 119.300 -0.072 0.000 2.522 251 C HA 0.383 4.843 4.460 0.000 0.000 0.344 251 C C -0.483 174.264 174.990 -0.405 0.000 1.104 251 C CA -0.708 58.213 59.018 -0.161 0.000 1.317 251 C CB 0.665 28.281 27.740 -0.208 0.000 1.896 251 C HN 0.883 nan 8.230 nan 0.000 0.443 252 Q N 4.812 124.403 119.800 -0.348 0.000 2.389 252 Q HA 0.543 4.883 4.340 0.000 0.000 0.244 252 Q C 0.325 176.134 176.000 -0.318 0.000 1.056 252 Q CA -0.120 55.334 55.803 -0.582 0.000 0.908 252 Q CB 1.032 29.650 28.738 -0.202 0.000 1.273 252 Q HN 0.963 nan 8.270 nan 0.000 0.471 253 A N 4.723 127.312 122.820 -0.384 0.000 2.520 253 A HA 0.115 4.435 4.320 0.000 0.000 0.245 253 A C -0.142 177.400 177.584 -0.071 0.000 1.072 253 A CA -0.251 51.674 52.037 -0.186 0.000 0.761 253 A CB 0.081 18.821 19.000 -0.434 0.000 1.004 253 A HN 0.847 nan 8.150 nan 0.000 0.499 254 K N 1.788 122.211 120.400 0.039 0.000 2.326 254 K HA 0.458 4.778 4.320 0.000 0.000 0.275 254 K C -1.057 175.632 176.600 0.148 0.000 1.018 254 K CA -0.013 56.315 56.287 0.069 0.000 0.962 254 K CB 0.495 33.025 32.500 0.050 0.000 0.953 254 K HN 0.461 nan 8.250 nan 0.000 0.475 255 L N 3.319 124.602 121.223 0.100 0.000 2.488 255 L HA 0.158 4.498 4.340 0.000 0.000 0.250 255 L C -0.564 176.316 176.870 0.017 0.000 1.280 255 L CA -0.503 54.395 54.840 0.097 0.000 0.929 255 L CB 1.138 43.280 42.059 0.138 0.000 1.200 255 L HN 0.767 nan 8.230 nan 0.000 0.495 256 D N 2.024 122.415 120.400 -0.015 0.000 2.323 256 D HA 0.228 4.868 4.640 0.000 0.000 0.239 256 D C 0.374 176.637 176.300 -0.061 0.000 1.129 256 D CA 0.717 54.694 54.000 -0.039 0.000 0.865 256 D CB 0.564 41.339 40.800 -0.042 0.000 0.913 256 D HN 0.333 nan 8.370 nan 0.000 0.517 257 I N 0.675 121.208 120.570 -0.062 0.000 2.466 257 I HA 0.293 4.463 4.170 0.000 0.000 0.289 257 I C 0.122 176.193 176.117 -0.076 0.000 1.026 257 I CA -1.243 60.017 61.300 -0.068 0.000 1.078 257 I CB 2.015 39.975 38.000 -0.068 0.000 1.249 257 I HN -0.195 nan 8.210 nan 0.000 0.429 258 A N 5.509 128.256 122.820 -0.122 0.000 2.591 258 A HA 0.120 4.440 4.320 0.000 0.000 0.244 258 A C 0.217 177.708 177.584 -0.156 0.000 1.031 258 A CA 0.600 52.445 52.037 -0.320 0.000 0.767 258 A CB -0.739 18.074 19.000 -0.312 0.000 0.942 258 A HN 0.769 nan 8.150 nan 0.000 0.514 259 F N -0.800 119.166 119.950 0.027 0.000 3.043 259 F HA -0.182 4.345 4.527 0.000 0.000 0.290 259 F C 1.134 176.953 175.800 0.032 0.000 0.844 259 F CA 0.788 58.808 58.000 0.033 0.000 1.184 259 F CB -1.762 37.246 39.000 0.012 0.000 1.246 259 F HN 0.925 nan 8.300 nan 0.000 0.536 260 G N 0.034 108.908 108.800 0.124 0.000 2.412 260 G HA2 0.678 4.638 3.960 0.000 0.000 0.318 260 G HA3 0.678 4.638 3.960 0.000 0.000 0.318 260 G C -0.225 174.786 174.900 0.185 0.000 1.146 260 G CA 0.118 45.289 45.100 0.119 0.000 0.882 260 G HN 0.481 nan 8.290 nan 0.000 0.501 261 T N -2.199 112.485 114.554 0.218 0.000 2.896 261 T HA 0.403 4.753 4.350 0.000 0.000 0.297 261 T C -0.807 174.164 174.700 0.450 0.000 1.108 261 T CA -0.829 61.478 62.100 0.345 0.000 1.004 261 T CB 1.941 70.995 68.868 0.310 0.000 1.159 261 T HN 0.603 nan 8.240 nan 0.000 0.499 262 H N 1.441 120.774 119.070 0.438 0.000 2.818 262 H HA 0.240 4.796 4.556 0.000 0.000 0.269 262 H C 0.270 175.889 175.328 0.486 0.000 1.277 262 H CA -0.064 56.219 56.048 0.392 0.000 1.290 262 H CB 0.008 29.856 29.762 0.144 0.000 1.479 262 H HN 0.894 nan 8.280 nan 0.000 0.507 263 H N 3.239 122.362 119.070 0.089 0.000 2.563 263 H HA 0.046 4.602 4.556 0.000 0.000 0.264 263 H C -0.072 175.244 175.328 -0.020 0.000 0.957 263 H CA 0.076 56.152 56.048 0.046 0.000 1.173 263 H CB 0.804 30.538 29.762 -0.046 0.000 1.420 263 H HN 0.449 nan 8.280 nan 0.000 0.551 264 T N 2.342 116.813 114.554 -0.138 0.000 2.908 264 T HA 0.006 4.356 4.350 0.000 0.000 0.301 264 T C 0.032 174.718 174.700 -0.024 0.000 1.019 264 T CA 0.569 62.610 62.100 -0.099 0.000 1.152 264 T CB 0.406 69.274 68.868 -0.000 0.000 0.966 264 T HN 0.251 nan 8.240 nan 0.000 0.540 265 K N 3.826 124.158 120.400 -0.114 0.000 2.507 265 K HA 0.572 4.892 4.320 0.000 0.000 0.253 265 K C -0.432 176.046 176.600 -0.203 0.000 0.969 265 K CA -0.369 55.792 56.287 -0.211 0.000 0.908 265 K CB 1.449 33.639 32.500 -0.517 0.000 1.127 265 K HN 0.557 nan 8.250 nan 0.000 0.437 266 M N 2.930 122.589 119.600 0.099 0.000 2.520 266 M HA 0.481 4.961 4.480 0.000 0.000 0.283 266 M C -2.024 174.475 176.300 0.332 0.000 1.237 266 M CA -0.624 54.783 55.300 0.178 0.000 0.885 266 M CB 2.261 34.785 32.600 -0.127 0.000 1.727 266 M HN 0.508 nan 8.290 nan 0.000 0.468 267 M N 4.702 124.463 119.600 0.268 0.000 2.253 267 M HA 0.492 4.972 4.480 0.000 0.000 0.314 267 M C -1.602 174.724 176.300 0.042 0.000 1.019 267 M CA -0.600 54.802 55.300 0.170 0.000 0.932 267 M CB 2.057 34.715 32.600 0.098 0.000 1.606 267 M HN 0.580 nan 8.290 nan 0.000 0.430 268 L N 5.341 126.509 121.223 -0.092 0.000 2.280 268 L HA 0.576 4.916 4.340 0.000 0.000 0.287 268 L C -1.034 175.676 176.870 -0.266 0.000 1.023 268 L CA -0.566 54.118 54.840 -0.261 0.000 0.819 268 L CB 1.004 42.635 42.059 -0.714 0.000 1.212 268 L HN 0.646 nan 8.230 nan 0.000 0.420 269 L N 5.219 126.340 121.223 -0.171 0.000 2.318 269 L HA 0.389 4.729 4.340 0.000 0.000 0.277 269 L C -0.569 176.018 176.870 -0.472 0.000 1.008 269 L CA -0.600 54.045 54.840 -0.325 0.000 0.846 269 L CB 1.844 43.624 42.059 -0.464 0.000 1.220 269 L HN 0.395 nan 8.230 nan 0.000 0.423 270 L N 4.412 125.542 121.223 -0.156 0.000 2.281 270 L HA 0.454 4.794 4.340 0.000 0.000 0.285 270 L C -0.838 175.880 176.870 -0.253 0.000 1.074 270 L CA 0.279 55.047 54.840 -0.120 0.000 0.817 270 L CB 0.107 42.205 42.059 0.065 0.000 1.168 270 L HN 0.224 nan 8.230 nan 0.000 0.434 271 Y N 2.338 122.670 120.300 0.054 0.000 2.602 271 Y HA 0.385 4.935 4.550 0.000 0.000 0.330 271 Y C 1.292 177.222 175.900 0.050 0.000 1.114 271 Y CA -0.887 57.223 58.100 0.016 0.000 1.182 271 Y CB 1.002 39.473 38.460 0.019 0.000 1.305 271 Y HN 0.613 nan 8.280 nan 0.000 0.502 272 E N 0.134 120.468 120.200 0.223 0.000 2.152 272 E HA -0.139 4.211 4.350 0.000 0.000 0.192 272 E C 0.541 177.232 176.600 0.151 0.000 0.983 272 E CA 1.344 57.830 56.400 0.144 0.000 0.818 272 E CB 0.132 29.892 29.700 0.100 0.000 0.758 272 E HN 0.684 nan 8.360 nan 0.000 0.467 273 E N -0.236 120.062 120.200 0.163 0.000 2.479 273 E HA 0.173 4.523 4.350 0.000 0.000 0.193 273 E C 0.479 177.198 176.600 0.198 0.000 1.049 273 E CA 0.292 56.772 56.400 0.133 0.000 0.870 273 E CB 1.142 30.877 29.700 0.059 0.000 0.944 273 E HN 0.252 nan 8.360 nan 0.000 0.492 274 G N -0.122 108.855 108.800 0.295 0.000 2.334 274 G HA2 0.206 4.166 3.960 0.000 0.000 0.249 274 G HA3 0.206 4.166 3.960 0.000 0.000 0.249 274 G C -2.108 172.944 174.900 0.253 0.000 1.327 274 G CA -0.749 44.564 45.100 0.355 0.000 0.979 274 G HN 0.064 nan 8.290 nan 0.000 0.471 275 L N 0.013 121.319 121.223 0.137 0.000 2.388 275 L HA 0.966 5.306 4.340 0.000 0.000 0.264 275 L C -0.216 176.729 176.870 0.125 0.000 0.998 275 L CA -0.718 54.105 54.840 -0.028 0.000 0.817 275 L CB 2.176 43.983 42.059 -0.420 0.000 1.338 275 L HN 0.924 nan 8.230 nan 0.000 0.414 276 R N 2.914 123.441 120.500 0.045 0.000 2.744 276 R HA 0.872 5.212 4.340 0.000 0.000 0.279 276 R C -1.982 174.352 176.300 0.057 0.000 0.977 276 R CA -0.690 55.430 56.100 0.034 0.000 0.906 276 R CB 2.221 32.634 30.300 0.187 0.000 1.197 276 R HN 0.549 nan 8.270 nan 0.000 0.463 277 V N 3.753 123.712 119.914 0.075 0.000 2.604 277 V HA 0.511 4.631 4.120 0.000 0.000 0.305 277 V C -0.805 175.349 176.094 0.100 0.000 1.043 277 V CA -0.730 61.682 62.300 0.186 0.000 0.888 277 V CB 2.050 34.157 31.823 0.473 0.000 0.995 277 V HN 0.498 nan 8.190 nan 0.000 0.429 278 V N 5.892 125.906 119.914 0.167 0.000 2.531 278 V HA 0.565 4.685 4.120 0.000 0.000 0.301 278 V C -0.522 175.815 176.094 0.404 0.000 1.034 278 V CA -0.394 62.026 62.300 0.201 0.000 0.865 278 V CB 1.930 33.806 31.823 0.089 0.000 0.995 278 V HN 0.695 nan 8.190 nan 0.000 0.424 279 I N 5.546 126.458 120.570 0.569 0.000 2.418 279 I HA 0.644 4.814 4.170 0.000 0.000 0.287 279 I C -0.122 176.323 176.117 0.548 0.000 1.008 279 I CA -0.284 61.324 61.300 0.514 0.000 1.104 279 I CB 1.571 39.873 38.000 0.504 0.000 1.264 279 I HN 1.003 nan 8.210 nan 0.000 0.438 280 H N 1.614 120.839 119.070 0.259 0.000 3.393 280 H HA 0.557 5.113 4.556 0.000 0.000 0.302 280 H C 0.025 175.436 175.328 0.138 0.000 1.650 280 H CA -0.326 55.853 56.048 0.219 0.000 1.208 280 H CB 1.310 31.171 29.762 0.166 0.000 1.770 280 H HN 0.322 nan 8.280 nan 0.000 0.662 281 T N -2.302 112.284 114.554 0.054 0.000 3.058 281 T HA 0.339 4.689 4.350 0.000 0.000 0.278 281 T C -0.211 174.505 174.700 0.027 0.000 0.974 281 T CA -0.259 61.821 62.100 -0.033 0.000 0.893 281 T CB -0.268 68.620 68.868 0.034 0.000 1.138 281 T HN 0.398 nan 8.240 nan 0.000 0.529 282 S N 2.867 118.598 115.700 0.051 0.000 2.525 282 S HA 0.434 4.904 4.470 0.000 0.000 0.278 282 S C 0.183 174.843 174.600 0.100 0.000 1.234 282 S CA -0.796 57.349 58.200 -0.091 0.000 1.058 282 S CB 0.655 63.373 63.200 -0.803 0.000 0.983 282 S HN 0.385 nan 8.310 nan 0.000 0.495 283 N N 1.600 120.299 118.700 -0.002 0.000 2.399 283 N HA 0.137 4.877 4.740 0.000 0.000 0.250 283 N C -0.238 175.390 175.510 0.197 0.000 1.272 283 N CA -0.034 53.043 53.050 0.045 0.000 0.928 283 N CB 0.435 38.920 38.487 -0.004 0.000 1.158 283 N HN 0.503 nan 8.380 nan 0.000 0.463 284 L N 2.522 123.803 121.223 0.096 0.000 2.796 284 L HA 0.343 4.683 4.340 0.000 0.000 0.235 284 L C 0.210 177.128 176.870 0.080 0.000 1.344 284 L CA -0.138 54.872 54.840 0.284 0.000 1.245 284 L CB -0.802 41.391 42.059 0.223 0.000 1.556 284 L HN 0.320 nan 8.230 nan 0.000 0.423 285 I N -4.936 115.475 120.570 -0.265 0.000 2.730 285 I HA 0.286 4.456 4.170 0.000 0.000 0.298 285 I C 1.314 176.812 176.117 -1.032 0.000 1.089 285 I CA -0.828 60.123 61.300 -0.582 0.000 1.041 285 I CB 1.704 39.582 38.000 -0.203 0.000 1.235 285 I HN 0.155 nan 8.210 nan 0.000 0.423 286 H N 4.925 123.091 119.070 -1.506 0.000 2.357 286 H HA -0.213 4.343 4.556 0.000 0.000 0.296 286 H C 1.693 176.860 175.328 -0.269 0.000 1.108 286 H CA 2.837 58.290 56.048 -0.992 0.000 1.273 286 H CB 0.397 29.790 29.762 -0.615 0.000 1.367 286 H HN 0.869 nan 8.280 nan 0.000 0.498 287 A N 0.316 123.021 122.820 -0.192 0.000 2.067 287 A HA -0.130 4.190 4.320 0.000 0.000 0.219 287 A C 1.893 179.412 177.584 -0.107 0.000 1.158 287 A CA 1.555 53.546 52.037 -0.075 0.000 0.661 287 A CB -0.226 18.778 19.000 0.007 0.000 0.801 287 A HN 0.424 nan 8.150 nan 0.000 0.452 288 D N -2.306 118.003 120.400 -0.151 0.000 2.347 288 D HA -0.001 4.639 4.640 0.000 0.000 0.213 288 D C 0.521 176.623 176.300 -0.331 0.000 0.985 288 D CA 0.620 54.461 54.000 -0.265 0.000 0.879 288 D CB -0.077 40.519 40.800 -0.339 0.000 0.919 288 D HN 0.730 nan 8.370 nan 0.000 0.526 289 W N -1.200 120.019 121.300 -0.134 0.000 2.846 289 W HA 0.223 4.883 4.660 0.000 0.000 0.391 289 W C 1.577 178.124 176.519 0.047 0.000 1.011 289 W CA -0.434 56.914 57.345 0.005 0.000 1.832 289 W CB -0.010 29.514 29.460 0.106 0.000 1.151 289 W HN 0.011 nan 8.180 nan 0.000 0.582 290 H N 0.391 119.439 119.070 -0.036 0.000 2.315 290 H HA 0.194 4.750 4.556 0.000 0.000 0.318 290 H C 0.950 176.269 175.328 -0.014 0.000 1.068 290 H CA 1.583 57.589 56.048 -0.070 0.000 1.465 290 H CB 0.348 29.999 29.762 -0.186 0.000 1.475 290 H HN -0.009 nan 8.280 nan 0.000 0.597 291 Q N 0.381 120.097 119.800 -0.140 0.000 2.144 291 Q HA 0.273 4.613 4.340 0.000 0.000 0.305 291 Q C -0.857 175.060 176.000 -0.138 0.000 0.876 291 Q CA -0.167 55.520 55.803 -0.193 0.000 1.130 291 Q CB 1.528 30.136 28.738 -0.217 0.000 1.267 291 Q HN 0.213 nan 8.270 nan 0.000 0.433 292 K N 0.332 120.653 120.400 -0.132 0.000 2.281 292 K HA 0.501 4.821 4.320 0.000 0.000 0.242 292 K C -0.445 176.064 176.600 -0.151 0.000 0.971 292 K CA -0.750 55.437 56.287 -0.167 0.000 0.834 292 K CB 1.907 34.301 32.500 -0.177 0.000 1.181 292 K HN -0.163 nan 8.250 nan 0.000 0.435 293 T N 2.925 117.370 114.554 -0.181 0.000 2.729 293 T HA 0.161 4.511 4.350 0.000 0.000 0.296 293 T C -0.472 174.162 174.700 -0.109 0.000 0.928 293 T CA -0.415 61.619 62.100 -0.110 0.000 1.045 293 T CB 0.406 69.254 68.868 -0.035 0.000 0.902 293 T HN 0.270 nan 8.240 nan 0.000 0.500 294 Q N 1.504 121.253 119.800 -0.086 0.000 2.413 294 Q HA 0.608 4.948 4.340 0.000 0.000 0.276 294 Q C -0.089 175.908 176.000 -0.004 0.000 1.099 294 Q CA -0.910 54.851 55.803 -0.071 0.000 0.814 294 Q CB 2.734 31.339 28.738 -0.223 0.000 1.379 294 Q HN 0.770 nan 8.270 nan 0.000 0.436 295 G N 0.953 109.817 108.800 0.108 0.000 2.400 295 G HA2 0.756 4.716 3.960 0.000 0.000 0.333 295 G HA3 0.756 4.716 3.960 0.000 0.000 0.333 295 G C -0.666 174.389 174.900 0.258 0.000 1.143 295 G CA -0.384 44.843 45.100 0.211 0.000 0.914 295 G HN 0.439 nan 8.290 nan 0.000 0.480 296 I N 0.316 121.036 120.570 0.250 0.000 2.656 296 I HA 0.360 4.530 4.170 0.000 0.000 0.292 296 I C -1.555 174.915 176.117 0.589 0.000 1.144 296 I CA -0.654 60.872 61.300 0.376 0.000 1.038 296 I CB 2.876 41.008 38.000 0.221 0.000 1.244 296 I HN 0.621 nan 8.210 nan 0.000 0.420 297 W N 7.917 129.501 121.300 0.472 0.000 2.600 297 W HA 0.668 5.328 4.660 0.000 0.000 0.325 297 W C -2.006 174.740 176.519 0.378 0.000 1.034 297 W CA -0.630 57.033 57.345 0.530 0.000 1.226 297 W CB 1.113 30.901 29.460 0.545 0.000 1.379 297 W HN 0.250 nan 8.180 nan 0.000 0.466 298 L N 6.911 127.809 121.223 -0.543 0.000 2.287 298 L HA 0.334 4.674 4.340 0.000 0.000 0.287 298 L C 0.855 176.976 176.870 -1.247 0.000 1.022 298 L CA -0.750 53.699 54.840 -0.652 0.000 0.814 298 L CB 1.387 43.342 42.059 -0.174 0.000 1.217 298 L HN 0.630 nan 8.230 nan 0.000 0.420 299 S N 4.997 119.908 115.700 -1.315 0.000 2.600 299 S HA 0.503 4.973 4.470 0.000 0.000 0.265 299 S C -2.292 171.934 174.600 -0.622 0.000 1.325 299 S CA -1.006 56.562 58.200 -1.053 0.000 1.002 299 S CB 0.967 63.798 63.200 -0.614 0.000 0.921 299 S HN 0.391 nan 8.310 nan 0.000 0.554 300 P HA 0.255 nan 4.420 nan 0.000 0.282 300 P C -0.610 176.360 177.300 -0.549 0.000 1.287 300 P CA -0.809 62.051 63.100 -0.401 0.000 0.792 300 P CB 0.302 31.863 31.700 -0.232 0.000 1.163 301 L N 1.316 122.373 121.223 -0.277 0.000 2.433 301 L HA 0.167 4.507 4.340 0.000 0.000 0.275 301 L C -0.784 176.038 176.870 -0.079 0.000 1.128 301 L CA -0.121 54.632 54.840 -0.146 0.000 0.875 301 L CB -1.342 40.687 42.059 -0.049 0.000 1.171 301 L HN 0.101 nan 8.230 nan 0.000 0.463 302 Y N 7.175 127.543 120.300 0.113 0.000 2.365 302 Y HA 0.441 4.991 4.550 0.000 0.000 0.340 302 Y C -1.929 174.105 175.900 0.224 0.000 1.016 302 Y CA -2.822 55.364 58.100 0.144 0.000 1.196 302 Y CB 0.071 38.621 38.460 0.151 0.000 1.167 302 Y HN 0.554 nan 8.280 nan 0.000 0.509 303 P HA 0.195 nan 4.420 nan 0.000 0.276 303 P C -0.465 177.002 177.300 0.278 0.000 1.244 303 P CA -0.685 62.579 63.100 0.272 0.000 0.801 303 P CB 1.233 33.028 31.700 0.159 0.000 1.006 304 R N 1.720 122.303 120.500 0.139 0.000 2.543 304 R HA 0.299 4.639 4.340 0.000 0.000 0.277 304 R C 0.196 176.437 176.300 -0.099 0.000 1.074 304 R CA -0.429 55.548 56.100 -0.204 0.000 1.076 304 R CB -0.164 30.023 30.300 -0.189 0.000 0.993 304 R HN 0.455 nan 8.270 nan 0.000 0.459 305 I N 3.751 124.239 120.570 -0.137 0.000 2.452 305 I HA 0.049 4.219 4.170 0.000 0.000 0.287 305 I C 0.577 176.656 176.117 -0.064 0.000 1.079 305 I CA -0.091 61.175 61.300 -0.056 0.000 1.387 305 I CB 1.143 39.123 38.000 -0.033 0.000 1.404 305 I HN 0.766 nan 8.210 nan 0.000 0.522 306 A N 5.476 128.273 122.820 -0.038 0.000 2.500 306 A HA -0.164 4.156 4.320 0.000 0.000 0.281 306 A C 0.324 177.868 177.584 -0.066 0.000 1.092 306 A CA 0.117 52.130 52.037 -0.041 0.000 0.909 306 A CB -0.746 18.238 19.000 -0.026 0.000 0.958 306 A HN 0.774 nan 8.150 nan 0.000 0.535 307 D N 1.980 122.339 120.400 -0.068 0.000 2.581 307 D HA 0.314 4.954 4.640 0.000 0.000 0.238 307 D C 1.417 177.664 176.300 -0.089 0.000 1.145 307 D CA 2.195 56.148 54.000 -0.080 0.000 0.866 307 D CB 0.092 40.856 40.800 -0.059 0.000 1.151 307 D HN 1.143 nan 8.370 nan 0.000 0.500 308 G N 2.211 110.928 108.800 -0.137 0.000 2.176 308 G HA2 -0.210 3.750 3.960 0.000 0.000 0.232 308 G HA3 -0.210 3.750 3.960 0.000 0.000 0.232 308 G C 0.398 175.177 174.900 -0.201 0.000 0.986 308 G CA 0.182 45.191 45.100 -0.151 0.000 0.643 308 G HN 0.622 nan 8.290 nan 0.000 0.522 309 T N 1.777 116.205 114.554 -0.209 0.000 2.829 309 T HA 0.628 4.978 4.350 0.000 0.000 0.280 309 T C -0.669 173.892 174.700 -0.230 0.000 0.999 309 T CA -0.509 61.492 62.100 -0.165 0.000 0.983 309 T CB 1.434 70.262 68.868 -0.066 0.000 0.968 309 T HN 0.259 nan 8.240 nan 0.000 0.446 310 H N 2.764 121.838 119.070 0.007 0.000 2.489 310 H HA 0.632 5.188 4.556 0.000 0.000 0.322 310 H C 0.034 175.372 175.328 0.016 0.000 1.091 310 H CA -0.370 55.684 56.048 0.010 0.000 1.291 310 H CB 1.431 31.198 29.762 0.008 0.000 1.436 310 H HN 0.546 nan 8.280 nan 0.000 0.480 311 K N 1.508 121.998 120.400 0.149 0.000 2.636 311 K HA 0.143 4.463 4.320 0.000 0.000 0.268 311 K C -1.042 175.615 176.600 0.095 0.000 0.958 311 K CA -0.510 55.835 56.287 0.097 0.000 0.875 311 K CB 1.288 33.827 32.500 0.065 0.000 1.382 311 K HN 0.647 nan 8.250 nan 0.000 0.405 312 S N 1.141 116.891 115.700 0.084 0.000 2.565 312 S HA 0.426 4.896 4.470 0.000 0.000 0.274 312 S C 0.614 175.260 174.600 0.076 0.000 1.309 312 S CA 0.026 58.279 58.200 0.089 0.000 1.043 312 S CB 1.261 64.509 63.200 0.081 0.000 0.939 312 S HN 0.758 nan 8.310 nan 0.000 0.504 313 G N 1.394 110.240 108.800 0.078 0.000 4.084 313 G HA2 0.330 4.290 3.960 0.000 0.000 0.293 313 G HA3 0.330 4.290 3.960 0.000 0.000 0.293 313 G C -0.101 174.821 174.900 0.036 0.000 1.303 313 G CA -0.450 44.683 45.100 0.055 0.000 1.289 313 G HN 0.716 nan 8.290 nan 0.000 0.609 314 E N 0.850 121.078 120.200 0.047 0.000 2.283 314 E HA 0.543 4.893 4.350 0.000 0.000 0.271 314 E C 0.503 177.106 176.600 0.005 0.000 1.031 314 E CA -0.408 56.019 56.400 0.044 0.000 0.868 314 E CB 1.136 30.888 29.700 0.087 0.000 1.094 314 E HN 0.219 nan 8.360 nan 0.000 0.401 315 S N 2.548 118.231 115.700 -0.028 0.000 2.718 315 S HA 0.527 4.997 4.470 0.000 0.000 0.300 315 S C -1.950 172.508 174.600 -0.237 0.000 1.117 315 S CA -1.279 56.863 58.200 -0.098 0.000 1.002 315 S CB 1.457 64.604 63.200 -0.089 0.000 1.092 315 S HN 0.379 nan 8.310 nan 0.000 0.542 316 P HA -0.051 nan 4.420 nan 0.000 0.219 316 P C 1.314 178.278 177.300 -0.560 0.000 1.146 316 P CA 1.575 64.468 63.100 -0.345 0.000 0.808 316 P CB -0.301 31.262 31.700 -0.228 0.000 0.779 317 T N -5.944 108.265 114.554 -0.576 0.000 3.129 317 T HA -0.013 4.337 4.350 0.000 0.000 0.251 317 T C 0.524 174.970 174.700 -0.423 0.000 1.117 317 T CA -0.043 61.561 62.100 -0.827 0.000 1.034 317 T CB -0.958 67.221 68.868 -1.149 0.000 0.968 317 T HN 0.164 nan 8.240 nan 0.000 0.526 318 H N -1.158 117.847 119.070 -0.108 0.000 2.899 318 H HA -0.170 4.386 4.556 0.000 0.000 0.282 318 H C 0.631 175.949 175.328 -0.016 0.000 1.198 318 H CA 0.774 56.803 56.048 -0.032 0.000 1.140 318 H CB -2.305 27.451 29.762 -0.010 0.000 1.317 318 H HN 0.508 nan 8.280 nan 0.000 0.375 319 F N 1.490 121.387 119.950 -0.088 0.000 2.065 319 F HA -0.233 4.294 4.527 0.000 0.000 0.298 319 F C 2.533 178.320 175.800 -0.023 0.000 1.112 319 F CA 2.652 60.610 58.000 -0.069 0.000 1.212 319 F CB -0.066 38.883 39.000 -0.085 0.000 0.975 319 F HN 0.196 nan 8.300 nan 0.000 0.476 320 K N 0.171 120.649 120.400 0.129 0.000 1.987 320 K HA -0.260 4.060 4.320 0.000 0.000 0.216 320 K C 2.239 178.811 176.600 -0.047 0.000 1.051 320 K CA 1.778 58.081 56.287 0.027 0.000 0.942 320 K CB -0.683 31.834 32.500 0.028 0.000 0.722 320 K HN 0.307 nan 8.250 nan 0.000 0.444 321 A N 1.430 124.248 122.820 -0.004 0.000 1.908 321 A HA -0.223 4.097 4.320 0.000 0.000 0.218 321 A C 1.754 179.313 177.584 -0.042 0.000 1.181 321 A CA 2.222 54.251 52.037 -0.013 0.000 0.627 321 A CB -0.763 18.245 19.000 0.015 0.000 0.818 321 A HN 0.510 nan 8.150 nan 0.000 0.445 322 D N -0.658 119.694 120.400 -0.079 0.000 2.178 322 D HA -0.102 4.538 4.640 0.000 0.000 0.201 322 D C 1.781 178.017 176.300 -0.107 0.000 0.980 322 D CA 1.080 55.013 54.000 -0.112 0.000 0.842 322 D CB -0.304 40.406 40.800 -0.150 0.000 0.948 322 D HN 0.371 nan 8.370 nan 0.000 0.472 323 L N 0.700 121.783 121.223 -0.234 0.000 2.044 323 L HA -0.003 4.337 4.340 0.000 0.000 0.205 323 L C 2.109 179.017 176.870 0.064 0.000 1.075 323 L CA 1.189 55.938 54.840 -0.152 0.000 0.747 323 L CB -0.497 41.399 42.059 -0.272 0.000 0.903 323 L HN -0.049 nan 8.230 nan 0.000 0.435 324 I N -1.011 119.565 120.570 0.010 0.000 2.208 324 I HA -0.333 3.837 4.170 0.000 0.000 0.245 324 I C 2.666 178.858 176.117 0.124 0.000 1.097 324 I CA 1.645 62.968 61.300 0.038 0.000 1.363 324 I CB -0.469 37.481 38.000 -0.084 0.000 1.051 324 I HN 0.408 nan 8.210 nan 0.000 0.413 325 S N 0.115 115.892 115.700 0.127 0.000 2.382 325 S HA -0.268 4.202 4.470 0.000 0.000 0.228 325 S C 2.186 177.006 174.600 0.367 0.000 1.027 325 S CA 1.266 59.585 58.200 0.199 0.000 0.991 325 S CB -0.471 62.797 63.200 0.113 0.000 0.823 325 S HN 0.504 nan 8.310 nan 0.000 0.469 326 Y N 1.979 122.460 120.300 0.301 0.000 2.145 326 Y HA -0.013 4.537 4.550 0.000 0.000 0.286 326 Y C 1.903 178.034 175.900 0.386 0.000 1.145 326 Y CA 1.832 60.172 58.100 0.399 0.000 1.148 326 Y CB -0.496 38.124 38.460 0.268 0.000 0.981 326 Y HN 0.265 nan 8.280 nan 0.000 0.507 327 L N -0.725 120.643 121.223 0.242 0.000 2.201 327 L HA -0.216 4.124 4.340 0.000 0.000 0.212 327 L C 2.385 179.387 176.870 0.220 0.000 1.105 327 L CA 1.196 56.148 54.840 0.186 0.000 0.775 327 L CB -0.480 41.699 42.059 0.200 0.000 0.913 327 L HN 0.331 nan 8.230 nan 0.000 0.440 328 M N 0.039 119.762 119.600 0.205 0.000 2.175 328 M HA -0.111 4.369 4.480 0.000 0.000 0.264 328 M C 2.332 178.741 176.300 0.181 0.000 1.063 328 M CA 1.844 57.258 55.300 0.191 0.000 1.119 328 M CB -0.415 32.296 32.600 0.185 0.000 1.377 328 M HN 0.205 nan 8.290 nan 0.000 0.415 329 A N -1.299 121.608 122.820 0.145 0.000 2.024 329 A HA -0.198 4.122 4.320 0.000 0.000 0.220 329 A C 1.835 179.446 177.584 0.046 0.000 1.164 329 A CA 1.507 53.561 52.037 0.027 0.000 0.643 329 A CB -1.194 17.662 19.000 -0.240 0.000 0.806 329 A HN 0.599 nan 8.150 nan 0.000 0.451 330 Y N -0.957 119.350 120.300 0.012 0.000 2.293 330 Y HA -0.075 4.475 4.550 0.000 0.000 0.291 330 Y C 1.344 177.276 175.900 0.053 0.000 1.137 330 Y CA 0.874 59.016 58.100 0.070 0.000 1.202 330 Y CB -0.320 38.167 38.460 0.044 0.000 0.990 330 Y HN 0.544 nan 8.280 nan 0.000 0.537 331 N N -0.246 118.585 118.700 0.218 0.000 2.740 331 N HA -0.183 4.557 4.740 0.000 0.000 0.248 331 N C -0.759 174.826 175.510 0.124 0.000 1.062 331 N CA 0.161 53.295 53.050 0.141 0.000 0.704 331 N CB -0.920 37.627 38.487 0.100 0.000 0.968 331 N HN 0.284 nan 8.380 nan 0.000 0.547 332 A N 0.066 122.968 122.820 0.137 0.000 2.337 332 A HA 0.640 4.960 4.320 0.000 0.000 0.329 332 A C -1.462 176.169 177.584 0.078 0.000 1.146 332 A CA -1.318 50.774 52.037 0.091 0.000 0.800 332 A CB 1.103 20.146 19.000 0.072 0.000 1.220 332 A HN 0.055 nan 8.150 nan 0.000 0.472 333 P HA -0.215 nan 4.420 nan 0.000 0.214 333 P C 1.756 179.093 177.300 0.062 0.000 1.163 333 P CA 2.461 65.593 63.100 0.054 0.000 0.889 333 P CB 0.037 31.760 31.700 0.039 0.000 0.790 334 S N -1.030 114.705 115.700 0.059 0.000 2.419 334 S HA -0.103 4.367 4.470 0.000 0.000 0.233 334 S C 1.910 176.615 174.600 0.175 0.000 1.016 334 S CA 1.067 59.319 58.200 0.088 0.000 0.974 334 S CB -1.491 61.748 63.200 0.065 0.000 0.786 334 S HN 0.071 nan 8.310 nan 0.000 0.492 335 L N 0.313 121.622 121.223 0.144 0.000 2.209 335 L HA 0.169 4.509 4.340 0.000 0.000 0.207 335 L C 2.682 179.686 176.870 0.223 0.000 1.094 335 L CA 0.920 55.888 54.840 0.214 0.000 0.790 335 L CB -0.412 41.698 42.059 0.085 0.000 0.932 335 L HN 0.272 nan 8.230 nan 0.000 0.447 336 K N 0.757 121.247 120.400 0.151 0.000 2.152 336 K HA -0.205 4.115 4.320 0.000 0.000 0.206 336 K C 1.905 178.579 176.600 0.122 0.000 1.048 336 K CA 1.380 57.749 56.287 0.136 0.000 0.933 336 K CB -0.007 32.553 32.500 0.101 0.000 0.721 336 K HN 0.114 nan 8.250 nan 0.000 0.447 337 E N -0.670 119.579 120.200 0.082 0.000 2.106 337 E HA -0.160 4.190 4.350 0.000 0.000 0.192 337 E C 1.930 178.489 176.600 -0.067 0.000 0.984 337 E CA 1.177 57.561 56.400 -0.026 0.000 0.806 337 E CB -0.453 29.177 29.700 -0.116 0.000 0.750 337 E HN 0.477 nan 8.360 nan 0.000 0.458 338 W N 0.907 122.254 121.300 0.079 0.000 2.436 338 W HA 0.058 4.718 4.660 0.000 0.000 0.284 338 W C 2.212 178.796 176.519 0.108 0.000 1.225 338 W CA 0.259 57.661 57.345 0.096 0.000 1.271 338 W CB -0.319 29.209 29.460 0.113 0.000 1.114 338 W HN -0.012 nan 8.180 nan 0.000 0.559 339 I N 0.328 121.077 120.570 0.299 0.000 2.208 339 I HA -0.334 3.836 4.170 0.000 0.000 0.245 339 I C 1.759 178.017 176.117 0.234 0.000 1.097 339 I CA 1.462 62.892 61.300 0.217 0.000 1.363 339 I CB -0.484 37.638 38.000 0.203 0.000 1.051 339 I HN -0.101 nan 8.210 nan 0.000 0.413 340 D N 0.222 120.758 120.400 0.228 0.000 2.178 340 D HA -0.112 4.528 4.640 0.000 0.000 0.202 340 D C 2.311 178.728 176.300 0.194 0.000 0.974 340 D CA 0.941 55.076 54.000 0.225 0.000 0.841 340 D CB -0.213 40.651 40.800 0.106 0.000 0.953 340 D HN 0.166 nan 8.370 nan 0.000 0.478 341 V N 0.963 120.967 119.914 0.149 0.000 2.379 341 V HA -0.169 3.951 4.120 0.000 0.000 0.245 341 V C 2.456 178.768 176.094 0.362 0.000 1.044 341 V CA 0.952 63.367 62.300 0.193 0.000 1.036 341 V CB -0.261 31.602 31.823 0.066 0.000 0.664 341 V HN 0.170 nan 8.190 nan 0.000 0.453 342 I N -0.836 119.903 120.570 0.282 0.000 2.226 342 I HA -0.247 3.923 4.170 0.000 0.000 0.245 342 I C 2.550 178.787 176.117 0.201 0.000 1.100 342 I CA 1.407 62.844 61.300 0.228 0.000 1.374 342 I CB -0.650 37.423 38.000 0.123 0.000 1.057 342 I HN 0.366 nan 8.210 nan 0.000 0.413 343 H N 0.763 119.929 119.070 0.161 0.000 2.426 343 H HA -0.186 4.370 4.556 0.000 0.000 0.298 343 H C 1.916 177.295 175.328 0.084 0.000 1.107 343 H CA 1.392 57.505 56.048 0.109 0.000 1.298 343 H CB -0.013 29.800 29.762 0.087 0.000 1.377 343 H HN 0.094 nan 8.280 nan 0.000 0.519 344 K N 0.279 120.807 120.400 0.212 0.000 2.487 344 K HA 0.007 4.327 4.320 0.000 0.000 0.192 344 K C -0.338 176.162 176.600 -0.167 0.000 1.027 344 K CA 0.197 56.494 56.287 0.017 0.000 1.054 344 K CB -0.006 32.466 32.500 -0.047 0.000 0.824 344 K HN 0.332 nan 8.250 nan 0.000 0.510 345 H N -1.107 118.019 119.070 0.093 0.000 2.651 345 H HA 0.282 4.838 4.556 0.000 0.000 0.353 345 H C -1.067 174.286 175.328 0.043 0.000 1.178 345 H CA -0.959 55.140 56.048 0.086 0.000 1.224 345 H CB 1.327 31.163 29.762 0.123 0.000 1.702 345 H HN -0.115 nan 8.280 nan 0.000 0.550 346 D N 1.890 122.392 120.400 0.171 0.000 2.428 346 D HA 0.099 4.739 4.640 0.000 0.000 0.221 346 D C -0.420 175.896 176.300 0.026 0.000 1.123 346 D CA -0.234 53.823 54.000 0.094 0.000 0.869 346 D CB 0.571 41.437 40.800 0.111 0.000 1.032 346 D HN 0.301 nan 8.370 nan 0.000 0.506 347 L N 3.077 124.207 121.223 -0.155 0.000 2.791 347 L HA 0.074 4.414 4.340 0.000 0.000 0.239 347 L C 2.193 179.018 176.870 -0.074 0.000 1.203 347 L CA 0.063 54.630 54.840 -0.455 0.000 1.002 347 L CB -0.209 41.464 42.059 -0.644 0.000 1.295 347 L HN 0.361 nan 8.230 nan 0.000 0.504 348 S N -1.084 114.626 115.700 0.018 0.000 2.469 348 S HA -0.225 4.245 4.470 0.000 0.000 0.238 348 S C 1.685 176.307 174.600 0.037 0.000 0.998 348 S CA 1.224 59.438 58.200 0.024 0.000 0.957 348 S CB -0.270 62.947 63.200 0.028 0.000 0.764 348 S HN 0.627 nan 8.310 nan 0.000 0.514 349 E N 1.436 121.702 120.200 0.111 0.000 2.482 349 E HA 0.001 4.351 4.350 0.000 0.000 0.196 349 E C -0.414 176.234 176.600 0.080 0.000 1.047 349 E CA 0.203 56.660 56.400 0.096 0.000 0.869 349 E CB -0.197 29.581 29.700 0.130 0.000 0.836 349 E HN 0.461 nan 8.360 nan 0.000 0.520 350 T N 2.034 116.645 114.554 0.095 0.000 2.867 350 T HA -0.002 4.348 4.350 0.000 0.000 0.297 350 T C 0.353 174.970 174.700 -0.138 0.000 0.989 350 T CA 0.131 62.233 62.100 0.003 0.000 1.159 350 T CB 0.496 69.281 68.868 -0.140 0.000 0.928 350 T HN 0.351 nan 8.240 nan 0.000 0.538 351 N N 0.611 119.221 118.700 -0.149 0.000 2.235 351 N HA 0.210 4.950 4.740 0.000 0.000 0.231 351 N C -0.159 175.148 175.510 -0.339 0.000 1.177 351 N CA -0.524 52.323 53.050 -0.339 0.000 0.874 351 N CB 0.149 38.312 38.487 -0.540 0.000 1.097 351 N HN 0.465 nan 8.380 nan 0.000 0.518 352 V N -3.228 116.481 119.914 -0.342 0.000 2.919 352 V HA 0.651 4.771 4.120 0.000 0.000 0.316 352 V C -0.988 174.904 176.094 -0.338 0.000 1.077 352 V CA -1.269 60.800 62.300 -0.385 0.000 0.977 352 V CB 1.055 32.403 31.823 -0.791 0.000 1.039 352 V HN -0.018 nan 8.190 nan 0.000 0.441 353 Y N 1.851 122.074 120.300 -0.128 0.000 2.342 353 Y HA 0.658 5.208 4.550 0.000 0.000 0.334 353 Y C 0.018 175.895 175.900 -0.040 0.000 1.067 353 Y CA -0.613 57.464 58.100 -0.039 0.000 1.128 353 Y CB 1.780 40.199 38.460 -0.069 0.000 1.200 353 Y HN 0.702 nan 8.280 nan 0.000 0.464 354 L N 5.096 126.372 121.223 0.088 0.000 2.331 354 L HA 0.419 4.759 4.340 0.000 0.000 0.278 354 L C -0.830 176.027 176.870 -0.021 0.000 1.106 354 L CA 0.162 54.968 54.840 -0.056 0.000 0.824 354 L CB -0.032 41.830 42.059 -0.329 0.000 1.142 354 L HN 0.493 nan 8.230 nan 0.000 0.443 355 I N 5.620 126.180 120.570 -0.016 0.000 2.420 355 I HA 0.462 4.632 4.170 0.000 0.000 0.282 355 I C 0.371 176.493 176.117 0.008 0.000 1.019 355 I CA -0.380 60.931 61.300 0.019 0.000 1.130 355 I CB 1.345 39.382 38.000 0.063 0.000 1.262 355 I HN 0.735 nan 8.210 nan 0.000 0.454 356 G N 3.311 112.178 108.800 0.112 0.000 2.511 356 G HA2 0.708 4.668 3.960 0.000 0.000 0.318 356 G HA3 0.708 4.668 3.960 0.000 0.000 0.318 356 G C -1.165 173.939 174.900 0.339 0.000 1.210 356 G CA -0.435 44.776 45.100 0.186 0.000 0.969 356 G HN 0.437 nan 8.290 nan 0.000 0.484 357 S N -0.544 115.260 115.700 0.173 0.000 2.538 357 S HA 0.803 5.273 4.470 0.000 0.000 0.288 357 S C -0.197 174.252 174.600 -0.252 0.000 1.108 357 S CA -0.616 57.587 58.200 0.005 0.000 0.971 357 S CB 1.884 65.034 63.200 -0.083 0.000 1.041 357 S HN 1.060 nan 8.310 nan 0.000 0.483 358 T N 0.466 114.626 114.554 -0.657 0.000 2.906 358 T HA 0.712 5.062 4.350 0.000 0.000 0.295 358 T C -3.337 170.981 174.700 -0.638 0.000 1.075 358 T CA -2.633 58.891 62.100 -0.960 0.000 1.005 358 T CB 1.469 69.563 68.868 -1.291 0.000 1.136 358 T HN 0.173 nan 8.240 nan 0.000 0.498 359 P HA 0.593 nan 4.420 nan 0.000 0.275 359 P C 0.218 177.374 177.300 -0.240 0.000 1.227 359 P CA 0.555 63.433 63.100 -0.370 0.000 0.781 359 P CB 0.764 32.244 31.700 -0.367 0.000 0.906 360 G N 1.606 110.245 108.800 -0.267 0.000 2.337 360 G HA2 0.250 4.210 3.960 0.000 0.000 0.298 360 G HA3 0.250 4.210 3.960 0.000 0.000 0.298 360 G C -1.760 172.632 174.900 -0.846 0.000 1.335 360 G CA -0.899 43.812 45.100 -0.648 0.000 0.875 360 G HN 0.379 nan 8.290 nan 0.000 0.579 361 R N 0.085 120.013 120.500 -0.953 0.000 2.358 361 R HA 0.455 4.795 4.340 0.000 0.000 0.309 361 R C -1.218 174.668 176.300 -0.690 0.000 1.026 361 R CA -0.427 55.315 56.100 -0.596 0.000 0.909 361 R CB 0.979 31.098 30.300 -0.302 0.000 1.153 361 R HN 0.274 nan 8.270 nan 0.000 0.515 362 F N 1.795 121.738 119.950 -0.012 0.000 2.408 362 F HA 0.353 4.880 4.527 0.000 0.000 0.344 362 F C 0.685 176.466 175.800 -0.031 0.000 1.112 362 F CA -0.572 57.434 58.000 0.010 0.000 1.096 362 F CB 1.327 40.371 39.000 0.073 0.000 1.129 362 F HN 0.198 nan 8.300 nan 0.000 0.486 363 Q N 1.103 120.977 119.800 0.124 0.000 2.399 363 Q HA 0.685 5.025 4.340 0.000 0.000 0.276 363 Q C 0.505 176.552 176.000 0.078 0.000 1.098 363 Q CA -0.688 55.152 55.803 0.062 0.000 0.827 363 Q CB 2.367 31.121 28.738 0.026 0.000 1.386 363 Q HN 0.916 nan 8.270 nan 0.000 0.443 364 G N 0.893 109.726 108.800 0.056 0.000 2.564 364 G HA2 -0.407 3.553 3.960 0.000 0.000 0.273 364 G HA3 -0.407 3.553 3.960 0.000 0.000 0.273 364 G C 0.913 175.847 174.900 0.058 0.000 1.242 364 G CA 0.404 45.535 45.100 0.053 0.000 0.951 364 G HN 0.961 nan 8.290 nan 0.000 0.564 365 S N -0.555 115.168 115.700 0.039 0.000 2.392 365 S HA -0.234 4.236 4.470 0.000 0.000 0.232 365 S C 2.052 176.655 174.600 0.006 0.000 1.041 365 S CA 2.305 60.516 58.200 0.017 0.000 1.026 365 S CB -0.517 62.683 63.200 0.000 0.000 0.845 365 S HN 0.803 nan 8.310 nan 0.000 0.465 366 Q N 1.044 120.870 119.800 0.043 0.000 2.368 366 Q HA -0.025 4.315 4.340 0.000 0.000 0.210 366 Q C 2.006 178.014 176.000 0.012 0.000 0.982 366 Q CA 0.866 56.695 55.803 0.043 0.000 0.884 366 Q CB -0.307 28.571 28.738 0.234 0.000 0.933 366 Q HN 0.650 nan 8.270 nan 0.000 0.460 367 K N 0.612 121.052 120.400 0.067 0.000 2.209 367 K HA -0.131 4.189 4.320 0.000 0.000 0.204 367 K C 0.895 177.530 176.600 0.058 0.000 1.048 367 K CA 0.942 57.252 56.287 0.038 0.000 0.940 367 K CB 0.160 32.667 32.500 0.011 0.000 0.729 367 K HN 0.210 nan 8.250 nan 0.000 0.451 368 D N 0.149 120.556 120.400 0.013 0.000 2.340 368 D HA -0.016 4.625 4.640 0.000 0.000 0.220 368 D C 1.084 177.234 176.300 -0.249 0.000 1.039 368 D CA 0.312 54.291 54.000 -0.036 0.000 0.866 368 D CB 0.107 40.875 40.800 -0.053 0.000 0.913 368 D HN 0.115 nan 8.370 nan 0.000 0.523 369 N N -0.068 118.333 118.700 -0.499 0.000 2.300 369 N HA -0.055 4.685 4.740 0.000 0.000 0.179 369 N C 0.251 175.048 175.510 -1.188 0.000 1.016 369 N CA 0.687 53.116 53.050 -1.035 0.000 0.876 369 N CB 0.283 37.807 38.487 -1.606 0.000 0.979 369 N HN 0.295 nan 8.380 nan 0.000 0.432 370 W N -0.726 120.423 121.300 -0.252 0.000 3.040 370 W HA 0.618 5.278 4.660 0.000 0.000 0.344 370 W C 0.943 177.420 176.519 -0.070 0.000 1.201 370 W CA -0.692 56.534 57.345 -0.198 0.000 1.119 370 W CB -0.028 29.214 29.460 -0.363 0.000 1.478 370 W HN 0.122 nan 8.180 nan 0.000 0.586 371 G N 0.668 109.634 108.800 0.277 0.000 2.578 371 G HA2 -0.444 3.516 3.960 0.000 0.000 0.275 371 G HA3 -0.444 3.516 3.960 0.000 0.000 0.275 371 G C 0.501 175.696 174.900 0.491 0.000 1.271 371 G CA 1.185 46.489 45.100 0.340 0.000 0.941 371 G HN 1.356 nan 8.290 nan 0.000 0.564 372 H N -1.580 117.887 119.070 0.662 0.000 2.491 372 H HA 0.244 4.800 4.556 0.000 0.000 0.290 372 H C 2.185 177.649 175.328 0.226 0.000 1.050 372 H CA 1.835 58.111 56.048 0.380 0.000 1.309 372 H CB -0.185 29.707 29.762 0.217 0.000 1.392 372 H HN 0.352 nan 8.280 nan 0.000 0.554 373 F N 1.251 121.025 119.950 -0.294 0.000 2.206 373 F HA 0.043 4.570 4.527 0.000 0.000 0.298 373 F C 2.674 178.395 175.800 -0.132 0.000 1.090 373 F CA 1.155 59.035 58.000 -0.199 0.000 1.323 373 F CB -0.229 38.642 39.000 -0.216 0.000 1.028 373 F HN 0.187 nan 8.300 nan 0.000 0.492 374 R N 0.580 121.116 120.500 0.060 0.000 2.081 374 R HA -0.156 4.184 4.340 0.000 0.000 0.235 374 R C 2.037 178.289 176.300 -0.079 0.000 1.131 374 R CA 1.450 57.523 56.100 -0.046 0.000 0.960 374 R CB -1.117 29.155 30.300 -0.046 0.000 0.856 374 R HN 0.289 nan 8.270 nan 0.000 0.436 375 L N 1.018 122.221 121.223 -0.034 0.000 2.017 375 L HA -0.094 4.246 4.340 0.000 0.000 0.208 375 L C 2.212 178.912 176.870 -0.284 0.000 1.073 375 L CA 2.100 56.843 54.840 -0.162 0.000 0.745 375 L CB -0.686 41.278 42.059 -0.157 0.000 0.894 375 L HN 0.299 nan 8.230 nan 0.000 0.432 376 K N -0.544 119.704 120.400 -0.255 0.000 2.063 376 K HA -0.286 4.034 4.320 0.000 0.000 0.208 376 K C 2.291 178.713 176.600 -0.297 0.000 1.048 376 K CA 1.825 57.923 56.287 -0.314 0.000 0.928 376 K CB -0.118 32.155 32.500 -0.379 0.000 0.713 376 K HN 0.159 nan 8.250 nan 0.000 0.442 377 K N 1.002 121.250 120.400 -0.253 0.000 2.032 377 K HA -0.104 4.216 4.320 0.000 0.000 0.209 377 K C 1.921 178.382 176.600 -0.232 0.000 1.048 377 K CA 1.456 57.611 56.287 -0.220 0.000 0.927 377 K CB -0.270 32.130 32.500 -0.167 0.000 0.712 377 K HN 0.179 nan 8.250 nan 0.000 0.441 378 L N 0.119 121.199 121.223 -0.238 0.000 2.093 378 L HA -0.123 4.217 4.340 0.000 0.000 0.208 378 L C 2.237 178.912 176.870 -0.326 0.000 1.085 378 L CA 0.976 55.658 54.840 -0.264 0.000 0.755 378 L CB -0.359 41.489 42.059 -0.352 0.000 0.904 378 L HN 0.168 nan 8.230 nan 0.000 0.435 379 L N -0.387 120.608 121.223 -0.379 0.000 2.291 379 L HA -0.160 4.180 4.340 0.000 0.000 0.214 379 L C 2.580 179.279 176.870 -0.285 0.000 1.120 379 L CA 0.874 55.486 54.840 -0.381 0.000 0.799 379 L CB -0.353 41.423 42.059 -0.472 0.000 0.925 379 L HN 0.243 nan 8.230 nan 0.000 0.446 380 K N 0.194 120.425 120.400 -0.281 0.000 2.031 380 K HA -0.134 4.186 4.320 0.000 0.000 0.205 380 K C 1.361 177.796 176.600 -0.275 0.000 1.049 380 K CA 1.444 57.582 56.287 -0.248 0.000 0.939 380 K CB 0.193 32.551 32.500 -0.236 0.000 0.717 380 K HN 0.185 nan 8.250 nan 0.000 0.438 381 D N -0.697 119.479 120.400 -0.374 0.000 2.333 381 D HA -0.041 4.599 4.640 0.000 0.000 0.208 381 D C 0.872 176.692 176.300 -0.800 0.000 0.984 381 D CA 0.836 54.493 54.000 -0.572 0.000 0.873 381 D CB 0.326 40.703 40.800 -0.705 0.000 0.935 381 D HN 0.375 nan 8.370 nan 0.000 0.521 382 H N -1.095 117.865 119.070 -0.184 0.000 3.398 382 H HA 0.520 5.076 4.556 0.000 0.000 0.260 382 H C 0.156 175.404 175.328 -0.133 0.000 1.189 382 H CA -0.126 55.830 56.048 -0.154 0.000 1.145 382 H CB 1.094 30.713 29.762 -0.237 0.000 1.599 382 H HN -0.020 nan 8.280 nan 0.000 0.615 383 A N 1.379 124.144 122.820 -0.092 0.000 2.354 383 A HA 0.648 4.968 4.320 0.000 0.000 0.321 383 A C -0.019 177.501 177.584 -0.106 0.000 1.125 383 A CA -0.528 51.459 52.037 -0.083 0.000 0.799 383 A CB 1.326 20.264 19.000 -0.105 0.000 1.293 383 A HN 0.181 nan 8.150 nan 0.000 0.452 384 S N 0.086 115.721 115.700 -0.108 0.000 2.513 384 S HA 0.644 5.114 4.470 0.000 0.000 0.299 384 S C -0.134 174.368 174.600 -0.164 0.000 1.087 384 S CA -0.473 57.653 58.200 -0.122 0.000 1.012 384 S CB 1.542 64.683 63.200 -0.098 0.000 1.044 384 S HN 1.062 nan 8.310 nan 0.000 0.485 385 S N 3.655 119.260 115.700 -0.160 0.000 2.505 385 S HA 0.404 4.874 4.470 0.000 0.000 0.276 385 S C 0.317 174.792 174.600 -0.208 0.000 1.274 385 S CA -0.778 57.306 58.200 -0.193 0.000 1.053 385 S CB -0.327 62.783 63.200 -0.150 0.000 0.919 385 S HN 0.741 nan 8.310 nan 0.000 0.490 386 M N 5.137 124.553 119.600 -0.306 0.000 2.513 386 M HA 0.667 5.147 4.480 0.000 0.000 0.291 386 M C -2.728 173.457 176.300 -0.191 0.000 1.190 386 M CA -2.462 52.678 55.300 -0.267 0.000 0.960 386 M CB -0.712 31.650 32.600 -0.397 0.000 1.517 386 M HN 0.276 nan 8.290 nan 0.000 0.499 387 P HA 0.157 nan 4.420 nan 0.000 0.271 387 P C -0.426 176.879 177.300 0.009 0.000 1.216 387 P CA 0.118 63.197 63.100 -0.036 0.000 0.776 387 P CB 0.282 31.980 31.700 -0.002 0.000 0.881 388 N N 1.077 119.788 118.700 0.019 0.000 2.741 388 N HA -0.238 4.502 4.740 0.000 0.000 0.250 388 N C 1.033 176.616 175.510 0.121 0.000 1.115 388 N CA 0.962 54.057 53.050 0.074 0.000 0.724 388 N CB -1.447 37.109 38.487 0.114 0.000 1.090 388 N HN 0.477 nan 8.380 nan 0.000 0.558 389 A N -0.285 122.519 122.820 -0.027 0.000 1.986 389 A HA -0.128 4.192 4.320 0.000 0.000 0.220 389 A C 2.246 179.871 177.584 0.069 0.000 1.171 389 A CA 2.751 54.710 52.037 -0.130 0.000 0.640 389 A CB -1.148 17.715 19.000 -0.229 0.000 0.811 389 A HN 0.822 nan 8.150 nan 0.000 0.451 390 E N -0.108 120.125 120.200 0.055 0.000 2.233 390 E HA -0.228 4.122 4.350 0.000 0.000 0.199 390 E C 2.012 178.676 176.600 0.108 0.000 1.004 390 E CA 2.140 58.578 56.400 0.063 0.000 0.819 390 E CB -1.222 28.501 29.700 0.038 0.000 0.738 390 E HN 1.147 nan 8.360 nan 0.000 0.478 391 S N -2.070 113.726 115.700 0.161 0.000 2.575 391 S HA 0.134 4.604 4.470 0.000 0.000 0.215 391 S C 0.186 174.852 174.600 0.111 0.000 0.966 391 S CA -0.463 57.812 58.200 0.125 0.000 0.911 391 S CB -0.390 62.860 63.200 0.083 0.000 0.780 391 S HN 0.513 nan 8.310 nan 0.000 0.514 392 W N 4.923 126.170 121.300 -0.087 0.000 2.546 392 W HA 0.405 5.065 4.660 0.000 0.000 0.323 392 W C -2.399 174.041 176.519 -0.130 0.000 1.272 392 W CA -2.300 54.955 57.345 -0.150 0.000 1.404 392 W CB 0.099 29.475 29.460 -0.140 0.000 1.411 392 W HN 0.144 nan 8.180 nan 0.000 0.480 393 P HA 0.105 nan 4.420 nan 0.000 0.272 393 P C -0.658 176.654 177.300 0.021 0.000 1.240 393 P CA -0.039 63.093 63.100 0.054 0.000 0.791 393 P CB 1.514 33.288 31.700 0.123 0.000 0.978 394 V N 1.849 121.829 119.914 0.109 0.000 2.417 394 V HA 0.228 4.348 4.120 0.000 0.000 0.291 394 V C 0.326 176.503 176.094 0.137 0.000 1.024 394 V CA -0.642 61.691 62.300 0.055 0.000 0.861 394 V CB 1.844 33.708 31.823 0.068 0.000 0.985 394 V HN 0.249 nan 8.190 nan 0.000 0.436 395 V N 3.753 123.702 119.914 0.058 0.000 2.435 395 V HA 0.823 4.943 4.120 0.000 0.000 0.290 395 V C 0.577 176.763 176.094 0.152 0.000 1.030 395 V CA -0.279 62.095 62.300 0.123 0.000 0.881 395 V CB 1.795 33.671 31.823 0.087 0.000 0.983 395 V HN 0.965 nan 8.190 nan 0.000 0.445 396 G N 3.426 112.344 108.800 0.196 0.000 2.609 396 G HA2 0.593 4.553 3.960 0.000 0.000 0.308 396 G HA3 0.593 4.553 3.960 0.000 0.000 0.308 396 G C -1.229 173.686 174.900 0.025 0.000 1.369 396 G CA -0.327 44.889 45.100 0.194 0.000 0.958 396 G HN 0.462 nan 8.290 nan 0.000 0.499 397 Q N 2.279 121.924 119.800 -0.258 0.000 2.292 397 Q HA 0.629 4.969 4.340 0.000 0.000 0.270 397 Q C -1.720 174.086 176.000 -0.324 0.000 1.024 397 Q CA -0.671 54.866 55.803 -0.444 0.000 0.768 397 Q CB 1.801 30.256 28.738 -0.471 0.000 1.250 397 Q HN 0.549 nan 8.270 nan 0.000 0.447 398 F N 0.037 119.885 119.950 -0.170 0.000 2.754 398 F HA 0.595 5.122 4.527 0.000 0.000 0.320 398 F C 0.495 176.258 175.800 -0.060 0.000 1.156 398 F CA -0.707 57.237 58.000 -0.093 0.000 0.950 398 F CB 1.003 40.003 39.000 -0.001 0.000 1.388 398 F HN 0.307 nan 8.300 nan 0.000 0.485 399 S N -1.150 114.638 115.700 0.147 0.000 2.603 399 S HA 0.502 4.972 4.470 0.000 0.000 0.232 399 S C -0.080 174.681 174.600 0.269 0.000 1.016 399 S CA 0.261 58.508 58.200 0.078 0.000 0.976 399 S CB -0.076 63.056 63.200 -0.112 0.000 0.921 399 S HN 0.880 nan 8.310 nan 0.000 0.516 400 S N 0.127 116.005 115.700 0.297 0.000 2.547 400 S HA 0.678 5.148 4.470 0.000 0.000 0.270 400 S C -1.795 172.746 174.600 -0.098 0.000 1.150 400 S CA -0.471 57.781 58.200 0.086 0.000 0.850 400 S CB 1.607 64.776 63.200 -0.052 0.000 1.118 400 S HN 0.351 nan 8.310 nan 0.000 0.461 401 V N 2.231 121.944 119.914 -0.335 0.000 2.709 401 V HA 0.845 4.965 4.120 0.000 0.000 0.308 401 V C 0.891 176.819 176.094 -0.276 0.000 1.062 401 V CA -0.331 61.671 62.300 -0.497 0.000 0.901 401 V CB 1.429 32.655 31.823 -0.995 0.000 1.003 401 V HN 1.025 nan 8.190 nan 0.000 0.425 402 G N 1.396 110.041 108.800 -0.259 0.000 2.613 402 G HA2 0.520 4.480 3.960 0.000 0.000 0.303 402 G HA3 0.520 4.480 3.960 0.000 0.000 0.303 402 G C -0.330 174.481 174.900 -0.149 0.000 1.312 402 G CA -0.635 44.357 45.100 -0.181 0.000 1.036 402 G HN 0.649 nan 8.290 nan 0.000 0.513 403 S N 0.159 115.783 115.700 -0.128 0.000 2.465 403 S HA 0.136 4.606 4.470 0.000 0.000 0.280 403 S C 1.187 175.713 174.600 -0.124 0.000 1.232 403 S CA -0.354 57.795 58.200 -0.085 0.000 1.066 403 S CB 0.606 63.761 63.200 -0.075 0.000 0.929 403 S HN 0.398 nan 8.310 nan 0.000 0.494 404 L N 2.672 123.878 121.223 -0.028 0.000 2.585 404 L HA 0.341 4.681 4.340 0.000 0.000 0.226 404 L C 1.215 178.230 176.870 0.241 0.000 1.113 404 L CA -0.042 54.840 54.840 0.070 0.000 0.876 404 L CB -0.757 41.438 42.059 0.227 0.000 1.072 404 L HN 0.887 nan 8.230 nan 0.000 0.468 405 G N -0.671 108.267 108.800 0.229 0.000 2.408 405 G HA2 0.007 3.967 3.960 0.000 0.000 0.682 405 G HA3 0.007 3.967 3.960 0.000 0.000 0.682 405 G C 0.304 175.391 174.900 0.311 0.000 1.303 405 G CA -0.338 44.884 45.100 0.204 0.000 0.966 405 G HN -0.058 nan 8.290 nan 0.000 0.560 406 A N -0.505 122.392 122.820 0.129 0.000 2.015 406 A HA 0.414 4.734 4.320 0.000 0.000 0.219 406 A C 1.042 178.509 177.584 -0.195 0.000 1.163 406 A CA 2.727 54.815 52.037 0.086 0.000 0.646 406 A CB -0.497 18.506 19.000 0.005 0.000 0.806 406 A HN 1.960 nan 8.150 nan 0.000 0.448 407 D N -3.305 116.758 120.400 -0.562 0.000 2.615 407 D HA 0.159 4.799 4.640 0.000 0.000 0.267 407 D C 0.342 175.767 176.300 -1.458 0.000 1.236 407 D CA -0.054 53.126 54.000 -1.366 0.000 0.839 407 D CB -0.097 40.299 40.800 -0.674 0.000 1.380 407 D HN 0.191 nan 8.370 nan 0.000 0.433 408 E N -0.049 119.154 120.200 -1.662 0.000 2.171 408 E HA -0.243 4.107 4.350 0.000 0.000 0.197 408 E C 1.393 177.785 176.600 -0.347 0.000 0.997 408 E CA 1.785 57.669 56.400 -0.860 0.000 0.810 408 E CB -0.404 29.087 29.700 -0.349 0.000 0.738 408 E HN 0.455 nan 8.360 nan 0.000 0.467 409 S N 0.812 116.329 115.700 -0.305 0.000 2.474 409 S HA -0.028 4.442 4.470 0.000 0.000 0.235 409 S C 1.764 176.311 174.600 -0.088 0.000 0.997 409 S CA 0.359 58.465 58.200 -0.156 0.000 0.949 409 S CB 0.047 63.166 63.200 -0.135 0.000 0.766 409 S HN 0.054 nan 8.310 nan 0.000 0.517 410 K N -0.640 119.710 120.400 -0.084 0.000 2.217 410 K HA 0.029 4.349 4.320 0.000 0.000 0.202 410 K C 1.187 177.904 176.600 0.194 0.000 1.051 410 K CA 1.052 57.361 56.287 0.037 0.000 0.952 410 K CB -0.121 32.401 32.500 0.035 0.000 0.736 410 K HN 0.768 nan 8.250 nan 0.000 0.453 411 W N -1.519 119.761 121.300 -0.033 0.000 4.522 411 W HA 0.049 4.709 4.660 0.000 0.000 0.156 411 W C 1.327 177.851 176.519 0.008 0.000 0.933 411 W CA -0.359 56.985 57.345 -0.001 0.000 1.627 411 W CB -0.449 29.017 29.460 0.009 0.000 0.520 411 W HN -0.163 nan 8.180 nan 0.000 1.025 412 L N 1.847 123.146 121.223 0.126 0.000 1.943 412 L HA -0.116 4.224 4.340 0.000 0.000 0.215 412 L C 1.662 178.448 176.870 -0.140 0.000 1.074 412 L CA 2.816 57.621 54.840 -0.057 0.000 0.759 412 L CB -1.117 41.065 42.059 0.205 0.000 0.888 412 L HN 0.232 nan 8.230 nan 0.000 0.433 413 C N -0.614 118.630 119.300 -0.095 0.000 2.578 413 C HA 0.201 4.661 4.460 0.000 0.000 0.285 413 C C 2.240 177.158 174.990 -0.120 0.000 1.297 413 C CA 0.474 59.435 59.018 -0.095 0.000 1.690 413 C CB -1.889 25.819 27.740 -0.053 0.000 1.773 413 C HN 0.683 nan 8.230 nan 0.000 0.594 414 S N 1.240 116.840 115.700 -0.166 0.000 3.200 414 S HA 0.028 4.498 4.470 0.000 0.000 0.173 414 S C 1.806 176.275 174.600 -0.219 0.000 0.768 414 S CA 0.489 58.600 58.200 -0.149 0.000 1.018 414 S CB -0.281 62.863 63.200 -0.094 0.000 0.769 414 S HN 0.651 nan 8.310 nan 0.000 0.736 415 E N 0.051 120.092 120.200 -0.265 0.000 2.106 415 E HA -0.134 4.216 4.350 0.000 0.000 0.192 415 E C 1.963 178.201 176.600 -0.603 0.000 0.984 415 E CA 1.202 57.430 56.400 -0.287 0.000 0.806 415 E CB -0.538 29.107 29.700 -0.092 0.000 0.750 415 E HN 0.512 nan 8.360 nan 0.000 0.458 416 F N 2.303 121.576 119.950 -1.128 0.000 2.060 416 F HA -0.050 4.477 4.527 0.000 0.000 0.295 416 F C 2.365 177.747 175.800 -0.698 0.000 1.120 416 F CA 1.800 59.063 58.000 -1.230 0.000 1.205 416 F CB -0.159 37.814 39.000 -1.712 0.000 0.986 416 F HN -0.156 nan 8.300 nan 0.000 0.470 417 K N 0.020 120.112 120.400 -0.513 0.000 2.147 417 K HA -0.184 4.136 4.320 0.000 0.000 0.205 417 K C 2.075 178.462 176.600 -0.355 0.000 1.049 417 K CA 1.312 57.357 56.287 -0.404 0.000 0.936 417 K CB -0.150 32.243 32.500 -0.179 0.000 0.722 417 K HN 0.194 nan 8.250 nan 0.000 0.446 418 E N 0.463 120.471 120.200 -0.320 0.000 2.058 418 E HA -0.147 4.203 4.350 0.000 0.000 0.194 418 E C 2.043 178.476 176.600 -0.278 0.000 0.997 418 E CA 1.255 57.509 56.400 -0.243 0.000 0.801 418 E CB -0.155 29.427 29.700 -0.196 0.000 0.746 418 E HN 0.228 nan 8.360 nan 0.000 0.450 419 S N 0.452 115.939 115.700 -0.355 0.000 2.355 419 S HA -0.064 4.406 4.470 0.000 0.000 0.222 419 S C 1.937 176.311 174.600 -0.377 0.000 1.031 419 S CA 0.885 58.882 58.200 -0.339 0.000 0.993 419 S CB -0.101 62.959 63.200 -0.233 0.000 0.859 419 S HN 0.256 nan 8.310 nan 0.000 0.453 420 M N 1.100 120.401 119.600 -0.498 0.000 2.358 420 M HA -0.056 4.424 4.480 0.000 0.000 0.264 420 M C 1.433 177.705 176.300 -0.048 0.000 1.064 420 M CA 1.125 56.233 55.300 -0.321 0.000 1.093 420 M CB -0.907 31.410 32.600 -0.470 0.000 1.401 420 M HN 0.350 nan 8.290 nan 0.000 0.440 421 L N -3.018 118.135 121.223 -0.118 0.000 2.640 421 L HA 0.326 4.666 4.340 0.000 0.000 0.230 421 L C 0.531 177.362 176.870 -0.065 0.000 1.123 421 L CA -0.112 54.706 54.840 -0.035 0.000 0.900 421 L CB -1.145 40.885 42.059 -0.049 0.000 1.146 421 L HN -0.223 nan 8.230 nan 0.000 0.484 422 T N 2.509 116.985 114.554 -0.130 0.000 2.930 422 T HA 0.542 4.892 4.350 0.000 0.000 0.306 422 T C -0.213 174.404 174.700 -0.139 0.000 1.045 422 T CA 0.538 62.542 62.100 -0.160 0.000 1.134 422 T CB 0.637 69.370 68.868 -0.226 0.000 0.961 422 T HN 0.180 nan 8.240 nan 0.000 0.545 423 L N 2.172 123.310 121.223 -0.141 0.000 2.588 423 L HA 0.553 4.893 4.340 0.000 0.000 0.263 423 L C 0.506 177.287 176.870 -0.149 0.000 0.935 423 L CA -0.700 54.057 54.840 -0.139 0.000 0.891 423 L CB 1.721 43.703 42.059 -0.128 0.000 1.318 423 L HN 1.002 nan 8.230 nan 0.000 0.409 424 G N 2.527 111.233 108.800 -0.157 0.000 2.796 424 G HA2 -0.259 3.701 3.960 0.000 0.000 0.226 424 G HA3 -0.259 3.701 3.960 0.000 0.000 0.226 424 G C 0.008 174.820 174.900 -0.148 0.000 1.381 424 G CA 0.136 45.149 45.100 -0.146 0.000 0.867 424 G HN 0.749 nan 8.290 nan 0.000 0.552 425 K N 0.895 121.216 120.400 -0.131 0.000 2.358 425 K HA 0.499 4.819 4.320 0.000 0.000 0.197 425 K C 1.538 178.076 176.600 -0.103 0.000 1.025 425 K CA 0.966 57.179 56.287 -0.124 0.000 1.104 425 K CB 0.425 32.854 32.500 -0.118 0.000 0.855 425 K HN 0.893 nan 8.250 nan 0.000 0.531 426 E N 1.418 121.560 120.200 -0.096 0.000 3.466 426 E HA 0.582 4.932 4.350 0.000 0.000 0.265 426 E C 0.475 177.027 176.600 -0.081 0.000 1.291 426 E CA -0.028 56.323 56.400 -0.081 0.000 1.226 426 E CB -0.712 28.944 29.700 -0.074 0.000 1.404 426 E HN 0.278 nan 8.360 nan 0.000 0.697 435 V N 3.950 123.895 119.914 0.052 0.000 2.555 435 V HA 0.373 4.493 4.120 0.000 0.000 0.286 435 V C -2.265 173.891 176.094 0.103 0.000 1.044 435 V CA -1.245 61.100 62.300 0.076 0.000 1.026 435 V CB 0.412 32.275 31.823 0.066 0.000 0.981 435 V HN 0.221 nan 8.190 nan 0.000 0.480 436 P HA 0.197 nan 4.420 nan 0.000 0.267 436 P C -0.832 176.592 177.300 0.207 0.000 1.205 436 P CA -0.225 62.959 63.100 0.141 0.000 0.765 436 P CB 0.487 32.318 31.700 0.218 0.000 0.828 437 L N 5.531 126.861 121.223 0.180 0.000 2.316 437 L HA 0.438 4.778 4.340 0.000 0.000 0.280 437 L C -1.517 175.507 176.870 0.256 0.000 1.006 437 L CA -0.614 54.382 54.840 0.260 0.000 0.836 437 L CB 0.181 42.382 42.059 0.236 0.000 1.221 437 L HN 0.202 nan 8.230 nan 0.000 0.418 438 Y N 5.553 125.934 120.300 0.135 0.000 2.328 438 Y HA 0.580 5.130 4.550 0.000 0.000 0.337 438 Y C -0.333 175.607 175.900 0.068 0.000 1.008 438 Y CA -0.707 57.369 58.100 -0.040 0.000 1.129 438 Y CB 1.316 39.598 38.460 -0.296 0.000 1.185 438 Y HN 0.399 nan 8.280 nan 0.000 0.476 439 L N 5.493 126.915 121.223 0.331 0.000 2.325 439 L HA 0.538 4.878 4.340 0.000 0.000 0.281 439 L C -0.636 176.224 176.870 -0.017 0.000 1.004 439 L CA -0.581 54.425 54.840 0.278 0.000 0.823 439 L CB 1.475 43.840 42.059 0.510 0.000 1.236 439 L HN 0.548 nan 8.230 nan 0.000 0.415 440 I N 3.829 124.220 120.570 -0.298 0.000 2.312 440 I HA 0.306 4.476 4.170 0.000 0.000 0.290 440 I C -1.048 174.621 176.117 -0.748 0.000 1.008 440 I CA -0.468 60.599 61.300 -0.389 0.000 1.226 440 I CB 0.943 38.721 38.000 -0.370 0.000 1.371 440 I HN 0.495 nan 8.210 nan 0.000 0.468 441 Y N 8.444 128.309 120.300 -0.724 0.000 2.401 441 Y HA 0.430 4.980 4.550 0.000 0.000 0.330 441 Y C -2.702 173.111 175.900 -0.145 0.000 1.071 441 Y CA -2.274 55.399 58.100 -0.711 0.000 1.049 441 Y CB 2.393 40.187 38.460 -1.110 0.000 1.239 441 Y HN 0.386 nan 8.280 nan 0.000 0.437 442 P HA 0.001 nan 4.420 nan 0.000 0.262 442 P C -0.755 176.457 177.300 -0.147 0.000 1.182 442 P CA 0.530 63.381 63.100 -0.414 0.000 0.761 442 P CB 0.638 31.974 31.700 -0.607 0.000 0.795 443 S N 1.683 117.362 115.700 -0.036 0.000 2.669 443 S HA 0.176 4.646 4.470 0.000 0.000 0.270 443 S C 1.313 175.890 174.600 -0.039 0.000 1.225 443 S CA -0.649 57.470 58.200 -0.136 0.000 0.991 443 S CB 0.327 63.259 63.200 -0.447 0.000 0.987 443 S HN 0.149 nan 8.310 nan 0.000 0.552 444 V N 0.924 120.839 119.914 0.001 0.000 2.332 444 V HA -0.133 3.987 4.120 0.000 0.000 0.248 444 V C 2.852 178.910 176.094 -0.060 0.000 1.055 444 V CA 2.437 64.770 62.300 0.054 0.000 1.038 444 V CB -1.286 30.510 31.823 -0.045 0.000 0.651 444 V HN 0.948 nan 8.190 nan 0.000 0.450 445 E N 0.762 120.903 120.200 -0.099 0.000 2.085 445 E HA -0.197 4.153 4.350 0.000 0.000 0.194 445 E C 1.963 178.470 176.600 -0.157 0.000 0.994 445 E CA 1.828 58.158 56.400 -0.117 0.000 0.801 445 E CB -0.541 29.098 29.700 -0.102 0.000 0.743 445 E HN 0.729 nan 8.360 nan 0.000 0.453 446 N N -0.958 117.653 118.700 -0.148 0.000 2.061 446 N HA -0.177 4.563 4.740 0.000 0.000 0.193 446 N C 1.714 177.075 175.510 -0.247 0.000 1.030 446 N CA 1.600 54.563 53.050 -0.146 0.000 0.856 446 N CB 0.016 38.440 38.487 -0.105 0.000 1.023 446 N HN 0.010 nan 8.380 nan 0.000 0.424 447 V N 0.973 120.682 119.914 -0.342 0.000 2.323 447 V HA -0.171 3.949 4.120 0.000 0.000 0.244 447 V C 2.298 178.067 176.094 -0.542 0.000 1.041 447 V CA 1.374 63.351 62.300 -0.538 0.000 1.025 447 V CB -0.600 30.672 31.823 -0.918 0.000 0.656 447 V HN 0.285 nan 8.190 nan 0.000 0.451 448 R N 0.943 121.138 120.500 -0.508 0.000 2.096 448 R HA -0.212 4.128 4.340 0.000 0.000 0.240 448 R C 2.053 178.049 176.300 -0.506 0.000 1.139 448 R CA 2.256 57.931 56.100 -0.708 0.000 0.952 448 R CB -0.441 29.596 30.300 -0.438 0.000 0.854 448 R HN 0.672 nan 8.270 nan 0.000 0.436 449 T N -1.424 112.931 114.554 -0.332 0.000 3.163 449 T HA 0.123 4.473 4.350 0.000 0.000 0.252 449 T C 0.708 175.264 174.700 -0.240 0.000 1.056 449 T CA 0.021 61.966 62.100 -0.259 0.000 0.947 449 T CB 0.026 68.786 68.868 -0.180 0.000 1.016 449 T HN 0.291 nan 8.240 nan 0.000 0.554 450 S N 0.791 116.328 115.700 -0.272 0.000 2.626 450 S HA 0.342 4.812 4.470 0.000 0.000 0.257 450 S C 1.357 175.838 174.600 -0.199 0.000 1.288 450 S CA -0.812 57.254 58.200 -0.223 0.000 0.980 450 S CB 0.240 63.282 63.200 -0.263 0.000 0.975 450 S HN 0.267 nan 8.310 nan 0.000 0.577 451 L N 0.417 121.554 121.223 -0.143 0.000 2.083 451 L HA -0.083 4.257 4.340 0.000 0.000 0.209 451 L C 2.611 179.494 176.870 0.022 0.000 1.083 451 L CA 1.607 56.394 54.840 -0.088 0.000 0.752 451 L CB -0.580 41.434 42.059 -0.076 0.000 0.899 451 L HN 0.775 nan 8.230 nan 0.000 0.433 452 E N -0.729 119.478 120.200 0.011 0.000 2.400 452 E HA 0.185 4.535 4.350 0.000 0.000 0.195 452 E C 1.142 177.831 176.600 0.148 0.000 1.012 452 E CA 0.392 56.876 56.400 0.140 0.000 0.875 452 E CB 0.321 30.039 29.700 0.029 0.000 0.859 452 E HN 0.453 nan 8.360 nan 0.000 0.498 453 G N 0.862 109.609 108.800 -0.088 0.000 2.542 453 G HA2 -0.354 3.606 3.960 0.000 0.000 0.235 453 G HA3 -0.354 3.606 3.960 0.000 0.000 0.235 453 G C 0.255 174.986 174.900 -0.282 0.000 1.286 453 G CA 0.046 45.029 45.100 -0.195 0.000 0.904 453 G HN 0.151 nan 8.290 nan 0.000 0.577 454 Y N 1.462 121.679 120.300 -0.138 0.000 2.207 454 Y HA -0.006 4.544 4.550 0.000 0.000 0.287 454 Y C 0.719 176.267 175.900 -0.587 0.000 1.156 454 Y CA 2.409 60.280 58.100 -0.382 0.000 1.182 454 Y CB -1.531 36.931 38.460 0.003 0.000 0.979 454 Y HN 0.346 nan 8.280 nan 0.000 0.521 455 P HA -0.200 nan 4.420 nan 0.000 0.220 455 P C 1.308 178.552 177.300 -0.094 0.000 1.144 455 P CA 1.961 65.118 63.100 0.096 0.000 0.800 455 P CB -0.130 31.714 31.700 0.241 0.000 0.772 456 A N -0.197 122.473 122.820 -0.250 0.000 2.019 456 A HA -0.069 4.251 4.320 0.000 0.000 0.219 456 A C 2.385 179.719 177.584 -0.417 0.000 1.164 456 A CA 1.796 53.653 52.037 -0.300 0.000 0.644 456 A CB -1.736 17.038 19.000 -0.377 0.000 0.805 456 A HN 0.297 nan 8.150 nan 0.000 0.449 457 G N -0.655 107.710 108.800 -0.724 0.000 2.509 457 G HA2 0.091 4.051 3.960 0.000 0.000 0.218 457 G HA3 0.091 4.051 3.960 0.000 0.000 0.218 457 G C 1.331 176.346 174.900 0.192 0.000 1.124 457 G CA 0.984 45.636 45.100 -0.747 0.000 0.776 457 G HN 0.671 nan 8.290 nan 0.000 0.547 458 G N 0.243 109.176 108.800 0.222 0.000 2.498 458 G HA2 -0.038 3.922 3.960 0.000 0.000 0.219 458 G HA3 -0.038 3.922 3.960 0.000 0.000 0.219 458 G C 1.485 176.656 174.900 0.451 0.000 1.119 458 G CA 1.069 46.517 45.100 0.579 0.000 0.766 458 G HN 0.400 nan 8.290 nan 0.000 0.552 459 S N -0.313 115.500 115.700 0.190 0.000 2.575 459 S HA 0.399 4.869 4.470 0.000 0.000 0.237 459 S C 0.166 174.817 174.600 0.086 0.000 0.975 459 S CA -0.301 57.971 58.200 0.121 0.000 0.960 459 S CB 0.203 63.419 63.200 0.025 0.000 0.822 459 S HN 0.198 nan 8.310 nan 0.000 0.472 460 L N 2.828 124.108 121.223 0.096 0.000 2.529 460 L HA 0.312 4.652 4.340 0.000 0.000 0.246 460 L C -2.447 174.507 176.870 0.141 0.000 1.394 460 L CA -1.530 53.401 54.840 0.152 0.000 0.906 460 L CB 1.388 43.513 42.059 0.110 0.000 1.170 460 L HN -0.115 nan 8.230 nan 0.000 0.501 461 P HA -0.116 nan 4.420 nan 0.000 0.237 461 P C -0.794 176.145 177.300 -0.602 0.000 1.701 461 P CA 0.123 62.484 63.100 -1.232 0.000 0.955 461 P CB -0.354 30.613 31.700 -1.223 0.000 1.937 462 Y N 2.478 122.581 120.300 -0.328 0.000 2.404 462 Y HA 0.294 4.844 4.550 0.000 0.000 0.344 462 Y C 0.454 176.378 175.900 0.039 0.000 0.970 462 Y CA -1.843 56.201 58.100 -0.094 0.000 1.180 462 Y CB 0.603 39.071 38.460 0.013 0.000 1.138 462 Y HN 0.082 nan 8.280 nan 0.000 0.510 463 S N 4.809 120.597 115.700 0.147 0.000 2.610 463 S HA 0.196 4.666 4.470 0.000 0.000 0.273 463 S C 1.067 175.609 174.600 -0.096 0.000 1.274 463 S CA -0.728 57.594 58.200 0.204 0.000 1.023 463 S CB 1.238 64.617 63.200 0.298 0.000 0.962 463 S HN 0.714 nan 8.310 nan 0.000 0.523 464 I N 1.746 122.285 120.570 -0.051 0.000 2.361 464 I HA -0.095 4.075 4.170 0.000 0.000 0.251 464 I C 2.223 178.279 176.117 -0.102 0.000 1.133 464 I CA 1.641 62.865 61.300 -0.127 0.000 1.413 464 I CB -0.804 37.141 38.000 -0.091 0.000 1.073 464 I HN 0.788 nan 8.210 nan 0.000 0.424 465 Q N -0.186 119.587 119.800 -0.045 0.000 2.096 465 Q HA -0.158 4.182 4.340 0.000 0.000 0.204 465 Q C 2.232 178.208 176.000 -0.039 0.000 0.982 465 Q CA 2.635 58.420 55.803 -0.031 0.000 0.850 465 Q CB -0.902 27.833 28.738 -0.005 0.000 0.901 465 Q HN 0.470 nan 8.270 nan 0.000 0.422 466 T N 0.416 114.948 114.554 -0.037 0.000 2.732 466 T HA -0.079 4.271 4.350 0.000 0.000 0.261 466 T C 1.861 176.536 174.700 -0.043 0.000 1.040 466 T CA 1.184 63.280 62.100 -0.007 0.000 1.145 466 T CB -0.555 68.367 68.868 0.090 0.000 0.866 466 T HN 0.400 nan 8.240 nan 0.000 0.427 467 A N 2.505 125.185 122.820 -0.234 0.000 1.859 467 A HA -0.224 4.096 4.320 0.000 0.000 0.217 467 A C 2.219 179.755 177.584 -0.079 0.000 1.198 467 A CA 2.153 54.040 52.037 -0.249 0.000 0.629 467 A CB -0.867 17.768 19.000 -0.608 0.000 0.830 467 A HN 0.773 nan 8.150 nan 0.000 0.446 468 E N 0.087 120.238 120.200 -0.082 0.000 2.273 468 E HA -0.241 4.109 4.350 0.000 0.000 0.198 468 E C 1.368 177.951 176.600 -0.029 0.000 1.002 468 E CA 1.519 57.895 56.400 -0.041 0.000 0.828 468 E CB -0.296 29.380 29.700 -0.040 0.000 0.747 468 E HN 0.654 nan 8.360 nan 0.000 0.491 469 K N 0.424 120.806 120.400 -0.029 0.000 2.444 469 K HA -0.001 4.319 4.320 0.000 0.000 0.193 469 K C 0.711 177.324 176.600 0.021 0.000 1.024 469 K CA 0.500 56.791 56.287 0.006 0.000 1.077 469 K CB 0.291 32.799 32.500 0.014 0.000 0.833 469 K HN 0.362 nan 8.250 nan 0.000 0.517 470 Q N -0.631 119.100 119.800 -0.116 0.000 2.458 470 Q HA 0.238 4.578 4.340 0.000 0.000 0.332 470 Q C -0.379 175.122 176.000 -0.832 0.000 0.825 470 Q CA -0.300 55.275 55.803 -0.381 0.000 1.076 470 Q CB 0.062 28.528 28.738 -0.454 0.000 1.394 470 Q HN -0.057 nan 8.270 nan 0.000 0.393 471 N N 1.142 119.566 118.700 -0.460 0.000 2.585 471 N HA -0.106 4.634 4.740 0.000 0.000 0.188 471 N C 1.132 176.369 175.510 -0.456 0.000 1.102 471 N CA 1.197 53.929 53.050 -0.529 0.000 0.920 471 N CB -0.020 38.399 38.487 -0.114 0.000 0.963 471 N HN 0.688 nan 8.380 nan 0.000 0.447 472 W N 0.474 121.651 121.300 -0.206 0.000 2.402 472 W HA -0.035 4.625 4.660 0.000 0.000 0.286 472 W C 1.494 177.986 176.519 -0.045 0.000 1.221 472 W CA -0.125 57.169 57.345 -0.085 0.000 1.257 472 W CB -1.022 28.426 29.460 -0.021 0.000 1.120 472 W HN -0.029 nan 8.180 nan 0.000 0.551 473 L N 1.939 122.560 121.223 -1.003 0.000 2.083 473 L HA -0.143 4.197 4.340 0.000 0.000 0.209 473 L C 2.447 179.058 176.870 -0.432 0.000 1.083 473 L CA 2.107 56.426 54.840 -0.867 0.000 0.752 473 L CB -1.238 39.976 42.059 -1.409 0.000 0.899 473 L HN 0.041 nan 8.230 nan 0.000 0.433 474 H N -1.801 116.922 119.070 -0.577 0.000 2.560 474 H HA -0.003 4.553 4.556 0.000 0.000 0.283 474 H C 1.807 176.979 175.328 -0.261 0.000 1.028 474 H CA 0.503 56.137 56.048 -0.690 0.000 1.221 474 H CB -0.007 29.506 29.762 -0.415 0.000 1.363 474 H HN 0.348 nan 8.280 nan 0.000 0.594 475 S N -0.125 115.566 115.700 -0.015 0.000 2.561 475 S HA -0.054 4.416 4.470 0.000 0.000 0.225 475 S C 0.722 175.229 174.600 -0.155 0.000 0.977 475 S CA 0.512 58.663 58.200 -0.081 0.000 0.926 475 S CB 0.013 63.129 63.200 -0.140 0.000 0.769 475 S HN 0.497 nan 8.310 nan 0.000 0.533 476 Y N -0.322 120.031 120.300 0.087 0.000 2.449 476 Y HA 0.370 4.920 4.550 0.000 0.000 0.254 476 Y C 0.444 176.597 175.900 0.422 0.000 1.140 476 Y CA -0.784 57.464 58.100 0.247 0.000 1.272 476 Y CB 0.090 38.734 38.460 0.306 0.000 1.114 476 Y HN 0.145 nan 8.280 nan 0.000 0.525 477 F N 0.718 120.653 119.950 -0.025 0.000 2.484 477 F HA 0.186 4.713 4.527 0.000 0.000 0.360 477 F C 0.155 175.568 175.800 -0.645 0.000 1.101 477 F CA -0.242 57.547 58.000 -0.351 0.000 1.251 477 F CB 0.425 38.916 39.000 -0.848 0.000 1.132 477 F HN 0.060 nan 8.300 nan 0.000 0.570 478 H N 1.427 120.371 119.070 -0.210 0.000 2.747 478 H HA 0.328 4.884 4.556 0.000 0.000 0.371 478 H C -0.661 174.733 175.328 0.112 0.000 1.161 478 H CA -1.096 54.950 56.048 -0.003 0.000 1.167 478 H CB 1.383 31.183 29.762 0.062 0.000 1.732 478 H HN 0.415 nan 8.280 nan 0.000 0.544 479 K N 1.039 121.634 120.400 0.326 0.000 2.276 479 K HA -0.004 4.316 4.320 0.000 0.000 0.259 479 K C -0.269 176.410 176.600 0.132 0.000 1.001 479 K CA -0.352 56.094 56.287 0.266 0.000 0.927 479 K CB 1.123 33.713 32.500 0.150 0.000 0.969 479 K HN 0.518 nan 8.250 nan 0.000 0.490 480 W N 2.136 123.383 121.300 -0.089 0.000 2.322 480 W HA 0.220 4.880 4.660 0.000 0.000 0.307 480 W C -0.892 175.556 176.519 -0.119 0.000 1.220 480 W CA -0.094 57.148 57.345 -0.171 0.000 1.210 480 W CB 1.258 30.575 29.460 -0.239 0.000 1.223 480 W HN 0.424 nan 8.180 nan 0.000 0.511 481 S N 4.405 119.606 115.700 -0.832 0.000 2.614 481 S HA 0.678 5.148 4.470 0.000 0.000 0.275 481 S C -0.854 173.240 174.600 -0.843 0.000 1.161 481 S CA -0.238 57.566 58.200 -0.660 0.000 0.969 481 S CB 1.113 64.121 63.200 -0.321 0.000 1.059 481 S HN 0.763 nan 8.310 nan 0.000 0.482 482 A N 4.114 126.520 122.820 -0.690 0.000 3.415 482 A HA 0.422 4.742 4.320 0.000 0.000 0.244 482 A C 0.728 178.122 177.584 -0.315 0.000 0.988 482 A CA -0.344 51.380 52.037 -0.521 0.000 0.991 482 A CB 0.188 18.838 19.000 -0.583 0.000 1.240 482 A HN 0.706 nan 8.150 nan 0.000 0.541 483 E N -0.280 119.771 120.200 -0.249 0.000 2.204 483 E HA -0.138 4.212 4.350 0.000 0.000 0.194 483 E C 1.863 178.388 176.600 -0.125 0.000 0.989 483 E CA 1.589 57.879 56.400 -0.184 0.000 0.824 483 E CB -0.205 29.420 29.700 -0.126 0.000 0.756 483 E HN 0.632 nan 8.360 nan 0.000 0.477 484 T N 0.729 115.220 114.554 -0.105 0.000 2.759 484 T HA -0.127 4.223 4.350 0.000 0.000 0.269 484 T C 1.757 176.486 174.700 0.049 0.000 1.042 484 T CA 1.910 64.001 62.100 -0.014 0.000 1.140 484 T CB -0.015 68.841 68.868 -0.019 0.000 0.864 484 T HN 0.245 nan 8.240 nan 0.000 0.455 485 S N -1.110 114.538 115.700 -0.088 0.000 2.578 485 S HA 0.465 4.935 4.470 0.000 0.000 0.231 485 S C 1.466 175.863 174.600 -0.339 0.000 0.994 485 S CA 0.524 58.661 58.200 -0.104 0.000 0.956 485 S CB 0.175 63.143 63.200 -0.387 0.000 0.870 485 S HN 0.920 nan 8.310 nan 0.000 0.494 486 G N 2.018 110.466 108.800 -0.586 0.000 2.198 486 G HA2 -0.290 3.670 3.960 0.000 0.000 0.260 486 G HA3 -0.290 3.670 3.960 0.000 0.000 0.260 486 G C 0.391 174.954 174.900 -0.562 0.000 1.025 486 G CA 0.309 44.773 45.100 -1.060 0.000 0.769 486 G HN 0.578 nan 8.290 nan 0.000 0.507 487 R N -0.284 120.036 120.500 -0.301 0.000 2.652 487 R HA 0.314 4.654 4.340 0.000 0.000 0.372 487 R C 1.934 178.282 176.300 0.079 0.000 1.104 487 R CA 0.383 56.428 56.100 -0.092 0.000 1.072 487 R CB 0.293 30.596 30.300 0.006 0.000 1.367 487 R HN 0.234 nan 8.270 nan 0.000 0.577 488 S N 1.194 116.848 115.700 -0.077 0.000 2.440 488 S HA -0.070 4.400 4.470 0.000 0.000 0.238 488 S C 1.259 175.917 174.600 0.097 0.000 1.010 488 S CA 1.037 59.207 58.200 -0.050 0.000 0.972 488 S CB -0.029 63.079 63.200 -0.153 0.000 0.774 488 S HN 0.429 nan 8.310 nan 0.000 0.501 489 N N 0.816 119.523 118.700 0.012 0.000 2.236 489 N HA 0.202 4.942 4.740 0.000 0.000 0.196 489 N C -0.021 175.451 175.510 -0.064 0.000 1.114 489 N CA 0.114 53.140 53.050 -0.040 0.000 0.859 489 N CB 0.406 38.841 38.487 -0.087 0.000 0.982 489 N HN 0.228 nan 8.380 nan 0.000 0.493 490 A N 2.037 124.846 122.820 -0.019 0.000 2.478 490 A HA 0.371 4.691 4.320 0.000 0.000 0.327 490 A C 0.604 178.062 177.584 -0.209 0.000 1.431 490 A CA -0.490 51.489 52.037 -0.097 0.000 1.014 490 A CB 0.065 19.021 19.000 -0.072 0.000 1.143 490 A HN -0.022 nan 8.150 nan 0.000 0.532 491 M N 3.954 123.354 119.600 -0.333 0.000 2.245 491 M HA 0.084 4.564 4.480 0.000 0.000 0.335 491 M C -2.129 173.765 176.300 -0.677 0.000 1.155 491 M CA -1.733 53.219 55.300 -0.581 0.000 1.055 491 M CB -0.473 31.834 32.600 -0.488 0.000 1.670 491 M HN 0.407 nan 8.290 nan 0.000 0.447 492 P HA 0.086 nan 4.420 nan 0.000 0.281 492 P C -0.212 176.813 177.300 -0.457 0.000 1.252 492 P CA 0.258 62.806 63.100 -0.919 0.000 0.778 492 P CB 0.785 31.566 31.700 -1.530 0.000 0.895 493 H N 2.847 121.706 119.070 -0.351 0.000 3.170 493 H HA 0.313 4.869 4.556 0.000 0.000 0.264 493 H C 0.408 175.661 175.328 -0.123 0.000 1.113 493 H CA -0.423 55.499 56.048 -0.211 0.000 1.194 493 H CB 0.791 30.442 29.762 -0.185 0.000 1.553 493 H HN 0.350 nan 8.280 nan 0.000 0.538 494 I N 2.369 122.851 120.570 -0.146 0.000 2.638 494 I HA 0.099 4.269 4.170 0.000 0.000 0.286 494 I C -0.775 175.321 176.117 -0.034 0.000 1.088 494 I CA -0.167 61.121 61.300 -0.021 0.000 1.397 494 I CB 0.478 38.548 38.000 0.117 0.000 1.414 494 I HN -0.011 nan 8.210 nan 0.000 0.566 495 K N 4.764 125.203 120.400 0.066 0.000 2.376 495 K HA 0.503 4.823 4.320 0.000 0.000 0.257 495 K C -0.910 175.763 176.600 0.123 0.000 0.939 495 K CA -0.543 55.792 56.287 0.080 0.000 0.809 495 K CB 2.063 34.685 32.500 0.204 0.000 1.121 495 K HN 0.675 nan 8.250 nan 0.000 0.425 496 T N -0.990 113.515 114.554 -0.081 0.000 2.900 496 T HA 0.696 5.046 4.350 0.000 0.000 0.303 496 T C -1.272 173.151 174.700 -0.462 0.000 1.142 496 T CA -0.822 61.210 62.100 -0.112 0.000 1.007 496 T CB 0.719 69.632 68.868 0.075 0.000 1.156 496 T HN 0.347 nan 8.240 nan 0.000 0.490 497 Y N 1.352 121.609 120.300 -0.071 0.000 2.470 497 Y HA 0.718 5.268 4.550 0.000 0.000 0.341 497 Y C 0.010 175.737 175.900 -0.287 0.000 1.021 497 Y CA -1.136 56.975 58.100 0.018 0.000 1.025 497 Y CB 2.342 40.969 38.460 0.277 0.000 1.266 497 Y HN 1.063 nan 8.280 nan 0.000 0.448 498 M N 0.930 120.319 119.600 -0.351 0.000 2.721 498 M HA 0.751 5.231 4.480 0.000 0.000 0.271 498 M C -1.680 174.064 176.300 -0.927 0.000 1.259 498 M CA -1.095 53.717 55.300 -0.814 0.000 0.835 498 M CB 2.725 35.120 32.600 -0.341 0.000 1.689 498 M HN 0.460 nan 8.290 nan 0.000 0.470 499 R N 1.931 121.774 120.500 -1.096 0.000 2.477 499 R HA 0.569 4.909 4.340 0.000 0.000 0.285 499 R C -2.827 173.329 176.300 -0.240 0.000 1.415 499 R CA -1.447 54.267 56.100 -0.643 0.000 1.446 499 R CB 0.774 30.589 30.300 -0.808 0.000 1.110 499 R HN 0.439 nan 8.270 nan 0.000 0.590 500 P HA 0.144 nan 4.420 nan 0.000 0.276 500 P C -0.637 176.248 177.300 -0.691 0.000 1.252 500 P CA -0.287 62.579 63.100 -0.390 0.000 0.802 500 P CB 1.213 32.636 31.700 -0.461 0.000 1.035 501 S N 0.766 115.776 115.700 -1.149 0.000 2.624 501 S HA 0.212 4.682 4.470 0.000 0.000 0.263 501 S C -1.723 172.083 174.600 -1.324 0.000 1.287 501 S CA -0.954 56.018 58.200 -2.046 0.000 0.990 501 S CB -0.666 61.565 63.200 -1.616 0.000 0.950 501 S HN 0.269 nan 8.310 nan 0.000 0.561 502 P HA -0.118 nan 4.420 nan 0.000 0.217 502 P C 0.645 177.679 177.300 -0.443 0.000 1.148 502 P CA 1.491 64.218 63.100 -0.622 0.000 0.828 502 P CB -0.127 31.350 31.700 -0.372 0.000 0.783 503 D N -2.564 117.615 120.400 -0.367 0.000 2.340 503 D HA -0.014 4.626 4.640 0.000 0.000 0.217 503 D C 0.266 176.595 176.300 0.049 0.000 1.081 503 D CA -0.488 53.459 54.000 -0.087 0.000 0.842 503 D CB -0.958 39.792 40.800 -0.083 0.000 0.934 503 D HN 0.122 nan 8.370 nan 0.000 0.511 504 F N 0.233 120.003 119.950 -0.300 0.000 2.953 504 F HA -0.292 4.235 4.527 0.000 0.000 0.292 504 F C 1.649 177.319 175.800 -0.216 0.000 0.747 504 F CA 0.826 58.663 58.000 -0.272 0.000 1.222 504 F CB -2.503 36.357 39.000 -0.235 0.000 1.457 504 F HN 0.179 nan 8.300 nan 0.000 0.383 505 S N -0.854 114.783 115.700 -0.104 0.000 2.527 505 S HA 0.129 4.599 4.470 0.000 0.000 0.222 505 S C 0.568 175.120 174.600 -0.081 0.000 0.985 505 S CA 0.654 58.811 58.200 -0.071 0.000 0.921 505 S CB 0.197 63.358 63.200 -0.065 0.000 0.772 505 S HN 0.651 nan 8.310 nan 0.000 0.529 506 K N 0.563 120.872 120.400 -0.152 0.000 2.548 506 K HA 0.720 5.040 4.320 0.000 0.000 0.282 506 K C -1.295 175.250 176.600 -0.092 0.000 1.006 506 K CA -1.303 54.940 56.287 -0.073 0.000 0.892 506 K CB 1.290 33.789 32.500 -0.002 0.000 1.499 506 K HN 0.253 nan 8.250 nan 0.000 0.433 507 I N -2.939 117.664 120.570 0.055 0.000 2.769 507 I HA 0.607 4.777 4.170 0.000 0.000 0.298 507 I C 0.181 176.385 176.117 0.144 0.000 1.128 507 I CA -1.063 60.286 61.300 0.082 0.000 1.031 507 I CB 2.417 40.408 38.000 -0.016 0.000 1.235 507 I HN 0.803 nan 8.210 nan 0.000 0.423 508 A N 4.824 127.726 122.820 0.136 0.000 2.072 508 A HA 0.275 4.595 4.320 0.000 0.000 0.216 508 A C 0.275 177.949 177.584 0.150 0.000 1.156 508 A CA 0.654 52.717 52.037 0.042 0.000 0.701 508 A CB 0.020 19.000 19.000 -0.034 0.000 0.816 508 A HN 0.929 nan 8.150 nan 0.000 0.458 509 W N -4.473 116.860 121.300 0.055 0.000 3.173 509 W HA 0.560 5.220 4.660 0.000 0.000 0.313 509 W C -2.485 174.124 176.519 0.149 0.000 1.228 509 W CA -1.641 55.776 57.345 0.121 0.000 1.185 509 W CB 0.040 29.536 29.460 0.061 0.000 1.390 509 W HN 0.008 nan 8.180 nan 0.000 0.568 510 F N 3.069 123.226 119.950 0.345 0.000 2.581 510 F HA 0.705 5.232 4.527 0.000 0.000 0.311 510 F C -1.844 174.188 175.800 0.386 0.000 1.113 510 F CA -1.026 56.991 58.000 0.028 0.000 0.935 510 F CB 1.871 40.358 39.000 -0.855 0.000 1.232 510 F HN 0.325 nan 8.300 nan 0.000 0.445 511 L N 7.410 128.560 121.223 -0.123 0.000 2.381 511 L HA 0.782 5.122 4.340 0.000 0.000 0.274 511 L C -1.905 174.977 176.870 0.020 0.000 0.988 511 L CA -0.753 54.201 54.840 0.191 0.000 0.824 511 L CB 1.722 44.038 42.059 0.429 0.000 1.263 511 L HN 0.498 nan 8.230 nan 0.000 0.410 512 V N 5.343 125.459 119.914 0.336 0.000 2.459 512 V HA 0.866 4.986 4.120 0.000 0.000 0.295 512 V C -0.441 175.882 176.094 0.381 0.000 1.029 512 V CA 0.455 63.011 62.300 0.427 0.000 0.874 512 V CB 1.718 33.981 31.823 0.734 0.000 0.985 512 V HN 1.040 nan 8.190 nan 0.000 0.438 513 T N 2.639 117.399 114.554 0.343 0.000 2.711 513 T HA 0.337 4.687 4.350 0.000 0.000 0.302 513 T C 0.704 175.510 174.700 0.177 0.000 1.373 513 T CA 0.256 62.504 62.100 0.245 0.000 1.000 513 T CB 1.709 70.730 68.868 0.253 0.000 1.483 513 T HN 0.973 nan 8.240 nan 0.000 0.499 514 S N 0.413 116.161 115.700 0.079 0.000 2.524 514 S HA 0.449 4.920 4.470 0.000 0.000 0.216 514 S C 0.982 175.675 174.600 0.155 0.000 0.987 514 S CA 0.261 58.489 58.200 0.046 0.000 0.909 514 S CB -0.144 63.007 63.200 -0.081 0.000 0.781 514 S HN 1.011 nan 8.310 nan 0.000 0.521 515 A N 2.713 125.567 122.820 0.057 0.000 2.484 515 A HA 0.405 4.725 4.320 0.000 0.000 0.268 515 A C 0.471 178.189 177.584 0.224 0.000 1.114 515 A CA -0.463 51.521 52.037 -0.088 0.000 0.780 515 A CB -0.070 18.480 19.000 -0.751 0.000 1.061 515 A HN 0.418 nan 8.150 nan 0.000 0.505 516 N N 0.604 119.380 118.700 0.126 0.000 2.431 516 N HA 0.217 4.957 4.740 0.000 0.000 0.289 516 N C -0.414 175.239 175.510 0.239 0.000 1.277 516 N CA -0.430 52.744 53.050 0.206 0.000 0.972 516 N CB 0.361 38.854 38.487 0.009 0.000 1.143 516 N HN 0.539 nan 8.380 nan 0.000 0.578 517 L N 1.204 122.347 121.223 -0.134 0.000 2.387 517 L HA 0.224 4.564 4.340 0.000 0.000 0.267 517 L C -0.410 176.283 176.870 -0.293 0.000 1.197 517 L CA 0.244 54.886 54.840 -0.329 0.000 1.070 517 L CB -1.076 40.348 42.059 -1.059 0.000 1.349 517 L HN 0.554 nan 8.230 nan 0.000 0.422 518 S N 1.234 116.845 115.700 -0.148 0.000 2.547 518 S HA 0.431 4.901 4.470 0.000 0.000 0.270 518 S C 0.421 174.790 174.600 -0.384 0.000 1.150 518 S CA -0.952 57.039 58.200 -0.347 0.000 0.850 518 S CB 1.285 64.334 63.200 -0.251 0.000 1.118 518 S HN 0.413 nan 8.310 nan 0.000 0.461 519 K N 0.764 120.746 120.400 -0.697 0.000 2.283 519 K HA 0.062 4.382 4.320 0.000 0.000 0.202 519 K C 2.128 178.643 176.600 -0.143 0.000 1.048 519 K CA 1.150 57.099 56.287 -0.563 0.000 0.948 519 K CB -0.403 31.671 32.500 -0.710 0.000 0.742 519 K HN 0.683 nan 8.250 nan 0.000 0.458 520 A N 1.504 124.231 122.820 -0.154 0.000 1.930 520 A HA -0.038 4.282 4.320 0.000 0.000 0.217 520 A C 2.307 179.855 177.584 -0.061 0.000 1.175 520 A CA 1.701 53.690 52.037 -0.079 0.000 0.627 520 A CB -0.384 18.566 19.000 -0.085 0.000 0.815 520 A HN 0.309 nan 8.150 nan 0.000 0.443 521 A N -1.953 120.813 122.820 -0.090 0.000 1.911 521 A HA 0.080 4.400 4.320 0.000 0.000 0.212 521 A C 1.845 179.323 177.584 -0.177 0.000 1.189 521 A CA 0.917 52.843 52.037 -0.186 0.000 0.639 521 A CB -0.602 18.216 19.000 -0.302 0.000 0.839 521 A HN 0.688 nan 8.150 nan 0.000 0.449 522 W N -0.719 120.683 121.300 0.170 0.000 2.942 522 W HA 0.419 5.079 4.660 0.000 0.000 0.263 522 W C 1.115 177.898 176.519 0.439 0.000 1.296 522 W CA 1.017 58.577 57.345 0.358 0.000 1.504 522 W CB 0.298 30.107 29.460 0.583 0.000 1.096 522 W HN 0.634 nan 8.180 nan 0.000 0.639 523 G N 0.695 109.807 108.800 0.520 0.000 2.712 523 G HA2 0.305 4.265 3.960 0.000 0.000 0.686 523 G HA3 0.305 4.265 3.960 0.000 0.000 0.686 523 G C -1.186 174.057 174.900 0.572 0.000 1.181 523 G CA -0.786 44.562 45.100 0.414 0.000 0.762 523 G HN 0.533 nan 8.290 nan 0.000 0.641 524 A N 1.372 124.399 122.820 0.345 0.000 2.393 524 A HA 0.836 5.156 4.320 0.000 0.000 0.306 524 A C 0.029 177.751 177.584 0.230 0.000 1.050 524 A CA -0.626 51.632 52.037 0.369 0.000 0.724 524 A CB 1.313 20.389 19.000 0.128 0.000 1.248 524 A HN 1.398 nan 8.150 nan 0.000 0.424 525 L N 2.096 123.470 121.223 0.252 0.000 2.416 525 L HA 0.323 4.663 4.340 0.000 0.000 0.272 525 L C 0.598 177.519 176.870 0.085 0.000 1.161 525 L CA 0.381 55.290 54.840 0.116 0.000 0.845 525 L CB 0.663 42.802 42.059 0.134 0.000 1.119 525 L HN 0.843 nan 8.230 nan 0.000 0.464 526 E N 1.844 122.066 120.200 0.037 0.000 2.449 526 E HA 0.322 4.672 4.350 0.000 0.000 0.254 526 E C -0.697 175.912 176.600 0.014 0.000 0.907 526 E CA -1.102 55.313 56.400 0.025 0.000 0.840 526 E CB 1.174 30.878 29.700 0.007 0.000 1.459 526 E HN 0.267 nan 8.360 nan 0.000 0.407 527 K N 2.066 122.471 120.400 0.009 0.000 3.540 527 K HA -0.273 4.047 4.320 0.000 0.000 0.274 527 K C -0.563 176.045 176.600 0.014 0.000 0.890 527 K CA 0.546 56.836 56.287 0.006 0.000 0.701 527 K CB -1.313 31.185 32.500 -0.003 0.000 1.523 527 K HN 0.604 nan 8.250 nan 0.000 0.450 528 N N -0.477 118.235 118.700 0.022 0.000 2.708 528 N HA -0.189 4.551 4.740 0.000 0.000 0.255 528 N C 0.600 176.131 175.510 0.034 0.000 1.046 528 N CA 1.584 54.650 53.050 0.027 0.000 0.715 528 N CB -1.232 37.267 38.487 0.020 0.000 0.895 528 N HN 0.904 nan 8.380 nan 0.000 0.545 529 G N -0.683 108.143 108.800 0.044 0.000 2.200 529 G HA2 -0.402 3.558 3.960 0.000 0.000 0.267 529 G HA3 -0.402 3.558 3.960 0.000 0.000 0.267 529 G C 1.001 175.923 174.900 0.036 0.000 0.993 529 G CA 1.981 47.114 45.100 0.056 0.000 0.701 529 G HN 1.116 nan 8.290 nan 0.000 0.524 530 T N -3.847 110.718 114.554 0.018 0.000 3.057 530 T HA 0.388 4.738 4.350 0.000 0.000 0.254 530 T C 0.832 175.523 174.700 -0.015 0.000 1.094 530 T CA 1.235 63.341 62.100 0.010 0.000 1.088 530 T CB 0.529 69.404 68.868 0.012 0.000 0.934 530 T HN 0.521 nan 8.240 nan 0.000 0.497 531 Q N 0.259 120.041 119.800 -0.030 0.000 2.375 531 Q HA 0.623 4.963 4.340 0.000 0.000 0.271 531 Q C -2.119 173.839 176.000 -0.071 0.000 1.074 531 Q CA -1.125 54.651 55.803 -0.046 0.000 0.808 531 Q CB 2.084 30.798 28.738 -0.040 0.000 1.327 531 Q HN 0.323 nan 8.270 nan 0.000 0.441 532 L N 4.212 125.393 121.223 -0.069 0.000 2.294 532 L HA 0.467 4.807 4.340 0.000 0.000 0.283 532 L C -1.244 175.658 176.870 0.054 0.000 1.015 532 L CA -0.199 54.607 54.840 -0.056 0.000 0.831 532 L CB 1.475 43.425 42.059 -0.181 0.000 1.217 532 L HN 0.665 nan 8.230 nan 0.000 0.420 533 M N 6.608 126.232 119.600 0.040 0.000 2.157 533 M HA 0.459 4.939 4.480 0.000 0.000 0.354 533 M C -1.422 174.920 176.300 0.070 0.000 1.170 533 M CA -0.239 55.065 55.300 0.007 0.000 1.060 533 M CB 0.881 33.471 32.600 -0.018 0.000 1.615 533 M HN 0.575 nan 8.290 nan 0.000 0.460 534 I N 5.454 126.064 120.570 0.066 0.000 2.466 534 I HA 0.336 4.506 4.170 0.000 0.000 0.289 534 I C 0.873 176.974 176.117 -0.027 0.000 1.026 534 I CA -0.421 60.921 61.300 0.070 0.000 1.078 534 I CB 2.070 40.160 38.000 0.150 0.000 1.249 534 I HN 0.725 nan 8.210 nan 0.000 0.429 535 R N 2.484 122.965 120.500 -0.031 0.000 2.210 535 R HA 0.103 4.443 4.340 0.000 0.000 0.203 535 R C 0.397 176.658 176.300 -0.065 0.000 1.010 535 R CA 0.424 56.501 56.100 -0.039 0.000 1.008 535 R CB 0.215 30.522 30.300 0.012 0.000 0.923 535 R HN 0.758 nan 8.270 nan 0.000 0.469 536 S N -1.407 114.236 115.700 -0.096 0.000 2.840 536 S HA 0.408 4.878 4.470 0.000 0.000 0.307 536 S C -1.161 173.324 174.600 -0.192 0.000 1.180 536 S CA -1.014 57.138 58.200 -0.080 0.000 0.846 536 S CB 0.677 63.914 63.200 0.062 0.000 1.233 536 S HN 0.006 nan 8.310 nan 0.000 0.548 537 Y N 1.029 121.307 120.300 -0.038 0.000 2.320 537 Y HA 0.688 5.238 4.550 0.000 0.000 0.334 537 Y C 0.645 176.522 175.900 -0.038 0.000 1.055 537 Y CA -0.271 57.799 58.100 -0.051 0.000 1.143 537 Y CB 0.919 39.328 38.460 -0.085 0.000 1.193 537 Y HN 0.527 nan 8.280 nan 0.000 0.477 538 E N 2.664 122.925 120.200 0.101 0.000 2.408 538 E HA 0.615 4.965 4.350 0.000 0.000 0.275 538 E C -1.810 174.758 176.600 -0.053 0.000 0.935 538 E CA -0.950 55.446 56.400 -0.007 0.000 0.775 538 E CB 3.272 32.883 29.700 -0.148 0.000 1.277 538 E HN 0.456 nan 8.360 nan 0.000 0.455 539 L N -0.033 121.129 121.223 -0.103 0.000 2.505 539 L HA 0.788 5.128 4.340 0.000 0.000 0.259 539 L C -0.756 176.075 176.870 -0.064 0.000 0.952 539 L CA -0.020 54.719 54.840 -0.168 0.000 0.840 539 L CB 2.237 44.117 42.059 -0.299 0.000 1.358 539 L HN 0.669 nan 8.230 nan 0.000 0.409 540 G N 1.553 110.335 108.800 -0.030 0.000 2.608 540 G HA2 0.638 4.598 3.960 0.000 0.000 0.291 540 G HA3 0.638 4.598 3.960 0.000 0.000 0.291 540 G C -1.885 173.044 174.900 0.048 0.000 1.425 540 G CA 0.009 45.154 45.100 0.075 0.000 0.787 540 G HN 1.096 nan 8.290 nan 0.000 0.484 541 V N -1.840 118.115 119.914 0.070 0.000 2.735 541 V HA 0.873 4.993 4.120 0.000 0.000 0.310 541 V C -0.859 175.223 176.094 -0.020 0.000 1.061 541 V CA -1.173 61.065 62.300 -0.103 0.000 0.913 541 V CB 1.558 33.074 31.823 -0.512 0.000 1.005 541 V HN 0.916 nan 8.190 nan 0.000 0.428 542 L N 4.280 125.486 121.223 -0.028 0.000 2.307 542 L HA 0.726 5.066 4.340 0.000 0.000 0.284 542 L C -1.033 175.917 176.870 0.133 0.000 1.023 542 L CA -0.194 54.728 54.840 0.136 0.000 0.810 542 L CB 1.180 43.306 42.059 0.111 0.000 1.231 542 L HN 0.643 nan 8.230 nan 0.000 0.423 543 F N 6.009 126.203 119.950 0.407 0.000 2.361 543 F HA 0.497 5.024 4.527 0.000 0.000 0.364 543 F C -0.262 175.947 175.800 0.681 0.000 1.120 543 F CA -0.364 57.986 58.000 0.583 0.000 1.102 543 F CB 0.891 40.106 39.000 0.359 0.000 1.183 543 F HN 0.206 nan 8.300 nan 0.000 0.476 544 L N 5.974 127.691 121.223 0.823 0.000 2.322 544 L HA 0.377 4.718 4.340 0.000 0.000 0.281 544 L C -1.707 175.467 176.870 0.506 0.000 1.014 544 L CA -1.907 53.242 54.840 0.515 0.000 0.815 544 L CB 2.138 44.383 42.059 0.310 0.000 1.247 544 L HN 0.302 nan 8.230 nan 0.000 0.421 545 P HA -0.203 nan 4.420 nan 0.000 0.216 545 P C 1.589 179.008 177.300 0.197 0.000 1.153 545 P CA 1.428 64.377 63.100 -0.253 0.000 0.858 545 P CB 0.236 31.615 31.700 -0.535 0.000 0.789 546 S N -0.578 115.211 115.700 0.148 0.000 2.419 546 S HA -0.136 4.334 4.470 0.000 0.000 0.235 546 S C 2.018 176.719 174.600 0.169 0.000 1.019 546 S CA 1.190 59.478 58.200 0.148 0.000 0.982 546 S CB -1.395 61.876 63.200 0.119 0.000 0.789 546 S HN 0.136 nan 8.310 nan 0.000 0.490 547 A N 0.036 122.989 122.820 0.222 0.000 2.168 547 A HA 0.353 4.673 4.320 0.000 0.000 0.215 547 A C 1.290 178.753 177.584 -0.203 0.000 1.152 547 A CA 0.470 52.507 52.037 -0.000 0.000 0.716 547 A CB -0.621 18.360 19.000 -0.032 0.000 0.794 547 A HN 0.588 nan 8.150 nan 0.000 0.465 548 F N -0.982 119.126 119.950 0.262 0.000 2.688 548 F HA 0.379 4.906 4.527 0.000 0.000 0.310 548 F C 1.497 177.409 175.800 0.186 0.000 1.098 548 F CA 0.272 58.434 58.000 0.269 0.000 1.228 548 F CB 0.411 39.705 39.000 0.490 0.000 1.042 548 F HN 0.249 nan 8.300 nan 0.000 0.557 549 G N 2.026 110.974 108.800 0.246 0.000 2.333 549 G HA2 -0.260 3.700 3.960 0.000 0.000 0.296 549 G HA3 -0.260 3.700 3.960 0.000 0.000 0.296 549 G C -0.543 174.464 174.900 0.179 0.000 1.059 549 G CA 0.095 45.295 45.100 0.167 0.000 1.050 549 G HN 0.335 nan 8.290 nan 0.000 0.508 550 L N -1.350 119.981 121.223 0.179 0.000 2.409 550 L HA 0.522 4.862 4.340 0.000 0.000 0.255 550 L C 0.507 177.403 176.870 0.042 0.000 1.027 550 L CA -1.171 53.748 54.840 0.131 0.000 0.834 550 L CB 1.535 43.714 42.059 0.199 0.000 1.426 550 L HN -0.007 nan 8.230 nan 0.000 0.411 551 D N -0.284 120.128 120.400 0.021 0.000 2.183 551 D HA 0.037 4.677 4.640 0.000 0.000 0.205 551 D C 0.440 176.697 176.300 -0.071 0.000 0.962 551 D CA 1.023 55.013 54.000 -0.016 0.000 0.849 551 D CB 0.545 41.350 40.800 0.007 0.000 0.978 551 D HN 0.560 nan 8.370 nan 0.000 0.488 552 S N -1.661 113.997 115.700 -0.070 0.000 2.688 552 S HA 0.549 5.019 4.470 0.000 0.000 0.275 552 S C -1.037 173.504 174.600 -0.098 0.000 1.175 552 S CA -0.999 57.124 58.200 -0.128 0.000 0.818 552 S CB 1.055 64.293 63.200 0.062 0.000 1.157 552 S HN -0.036 nan 8.310 nan 0.000 0.482 553 F N 1.290 121.285 119.950 0.075 0.000 2.443 553 F HA 0.511 5.038 4.527 0.000 0.000 0.335 553 F C 0.705 176.508 175.800 0.005 0.000 1.104 553 F CA -1.014 57.002 58.000 0.027 0.000 1.013 553 F CB 1.736 40.682 39.000 -0.089 0.000 1.136 553 F HN 0.309 nan 8.300 nan 0.000 0.470 554 K N 2.409 122.936 120.400 0.211 0.000 2.174 554 K HA 0.427 4.747 4.320 0.000 0.000 0.275 554 K C -0.700 175.925 176.600 0.042 0.000 1.015 554 K CA -0.700 55.642 56.287 0.092 0.000 0.933 554 K CB 1.983 34.523 32.500 0.067 0.000 1.025 554 K HN 0.309 nan 8.250 nan 0.000 0.463 555 V N 2.975 122.888 119.914 -0.001 0.000 2.530 555 V HA 0.056 4.176 4.120 0.000 0.000 0.282 555 V C 0.500 176.559 176.094 -0.058 0.000 1.048 555 V CA -0.350 61.925 62.300 -0.041 0.000 0.997 555 V CB 0.845 32.640 31.823 -0.048 0.000 0.987 555 V HN 0.647 nan 8.190 nan 0.000 0.477 556 K N 4.665 125.007 120.400 -0.097 0.000 2.231 556 K HA 0.195 4.515 4.320 0.000 0.000 0.275 556 K C 1.090 177.647 176.600 -0.071 0.000 1.105 556 K CA -0.302 55.923 56.287 -0.104 0.000 0.931 556 K CB 0.347 32.734 32.500 -0.187 0.000 1.296 556 K HN 0.809 nan 8.250 nan 0.000 0.446 557 Q N 2.931 122.700 119.800 -0.050 0.000 2.344 557 Q HA 0.026 4.366 4.340 0.000 0.000 0.212 557 Q C -0.512 175.479 176.000 -0.014 0.000 0.943 557 Q CA 0.289 56.069 55.803 -0.038 0.000 0.955 557 Q CB 0.087 28.800 28.738 -0.041 0.000 1.000 557 Q HN 0.157 nan 8.270 nan 0.000 0.488 558 K N 1.041 121.439 120.400 -0.003 0.000 2.984 558 K HA 0.169 4.489 4.320 0.000 0.000 0.211 558 K C -0.942 175.685 176.600 0.045 0.000 1.174 558 K CA -0.546 55.760 56.287 0.032 0.000 0.978 558 K CB 0.075 32.578 32.500 0.004 0.000 1.212 558 K HN 0.133 nan 8.250 nan 0.000 0.589 566 P HA -0.140 nan 4.420 nan 0.000 0.210 566 P C 1.258 178.514 177.300 -0.073 0.000 1.191 566 P CA 0.966 64.024 63.100 -0.070 0.000 0.917 566 P CB 0.024 31.672 31.700 -0.086 0.000 0.778 567 M N -0.649 118.906 119.600 -0.076 0.000 2.826 567 M HA 0.034 4.514 4.480 0.000 0.000 0.217 567 M C 1.165 177.489 176.300 0.039 0.000 1.049 567 M CA 0.863 56.105 55.300 -0.097 0.000 1.052 567 M CB -0.557 32.021 32.600 -0.037 0.000 1.709 567 M HN 0.094 nan 8.290 nan 0.000 0.529 568 A N -1.040 121.853 122.820 0.122 0.000 2.644 568 A HA 0.107 4.427 4.320 0.000 0.000 0.193 568 A C 0.791 178.530 177.584 0.257 0.000 1.464 568 A CA -0.107 52.080 52.037 0.249 0.000 1.095 568 A CB 0.394 19.493 19.000 0.166 0.000 1.405 568 A HN 0.370 nan 8.150 nan 0.000 0.558 569 T N -1.763 112.886 114.554 0.157 0.000 2.756 569 T HA 0.632 4.982 4.350 0.000 0.000 0.290 569 T C -0.604 174.022 174.700 -0.124 0.000 0.985 569 T CA -0.515 61.605 62.100 0.032 0.000 0.955 569 T CB 0.408 69.259 68.868 -0.028 0.000 0.930 569 T HN 0.211 nan 8.240 nan 0.000 0.451 570 F N 6.425 126.070 119.950 -0.509 0.000 2.427 570 F HA 0.418 4.945 4.527 0.000 0.000 0.352 570 F C -1.795 173.607 175.800 -0.664 0.000 1.100 570 F CA -2.393 55.009 58.000 -0.997 0.000 1.191 570 F CB 1.441 39.629 39.000 -1.353 0.000 1.128 570 F HN 0.427 nan 8.300 nan 0.000 0.533 571 P HA 0.043 nan 4.420 nan 0.000 0.238 571 P C -0.727 176.503 177.300 -0.117 0.000 1.794 571 P CA 0.089 62.792 63.100 -0.660 0.000 1.088 571 P CB 0.195 31.207 31.700 -1.146 0.000 1.923 572 V N 6.469 126.342 119.914 -0.069 0.000 2.450 572 V HA 0.007 4.127 4.120 0.000 0.000 0.281 572 V C -0.474 175.652 176.094 0.054 0.000 1.019 572 V CA -0.744 61.482 62.300 -0.123 0.000 1.062 572 V CB 0.503 32.169 31.823 -0.261 0.000 0.979 572 V HN 0.367 nan 8.190 nan 0.000 0.477 573 P HA -0.086 nan 4.420 nan 0.000 0.222 573 P C -0.050 177.190 177.300 -0.100 0.000 1.147 573 P CA 1.227 64.285 63.100 -0.069 0.000 0.790 573 P CB 0.112 31.883 31.700 0.118 0.000 0.780 574 Y N -1.680 118.556 120.300 -0.106 0.000 2.650 574 Y HA 0.667 5.217 4.550 0.000 0.000 0.331 574 Y C 0.019 175.763 175.900 -0.259 0.000 1.082 574 Y CA -2.010 55.870 58.100 -0.367 0.000 1.171 574 Y CB -0.175 37.935 38.460 -0.583 0.000 1.326 574 Y HN -0.361 nan 8.280 nan 0.000 0.513 575 D N 1.314 121.630 120.400 -0.141 0.000 2.341 575 D HA 0.425 5.065 4.640 0.000 0.000 0.245 575 D C -0.705 175.520 176.300 -0.126 0.000 1.106 575 D CA 0.124 54.032 54.000 -0.152 0.000 0.905 575 D CB 1.424 42.110 40.800 -0.190 0.000 1.202 575 D HN 0.504 nan 8.370 nan 0.000 0.426 576 L N 2.335 123.443 121.223 -0.191 0.000 2.381 576 L HA 0.424 4.764 4.340 0.000 0.000 0.268 576 L C -2.037 174.589 176.870 -0.407 0.000 0.997 576 L CA -1.681 52.959 54.840 -0.334 0.000 0.818 576 L CB 2.164 44.096 42.059 -0.213 0.000 1.310 576 L HN 0.219 nan 8.230 nan 0.000 0.416 577 P HA 0.422 nan 4.420 nan 0.000 0.278 577 P C -2.789 174.213 177.300 -0.497 0.000 1.266 577 P CA -1.619 60.815 63.100 -1.109 0.000 0.807 577 P CB 0.014 30.890 31.700 -1.374 0.000 1.094 578 P HA 0.241 nan 4.420 nan 0.000 0.275 578 P C -0.359 177.038 177.300 0.161 0.000 1.227 578 P CA 0.002 63.059 63.100 -0.072 0.000 0.781 578 P CB 0.480 32.126 31.700 -0.090 0.000 0.906 579 E N 2.136 122.433 120.200 0.161 0.000 2.227 579 E HA 0.258 4.608 4.350 0.000 0.000 0.282 579 E C -0.689 176.028 176.600 0.195 0.000 1.015 579 E CA -0.886 55.609 56.400 0.159 0.000 0.823 579 E CB 0.564 30.297 29.700 0.055 0.000 1.081 579 E HN 0.253 nan 8.360 nan 0.000 0.396 580 L N 5.202 126.470 121.223 0.073 0.000 2.439 580 L HA 0.114 4.454 4.340 0.000 0.000 0.269 580 L C -0.733 176.153 176.870 0.027 0.000 1.179 580 L CA -0.094 54.608 54.840 -0.231 0.000 0.828 580 L CB 0.198 42.141 42.059 -0.193 0.000 1.106 580 L HN 0.503 nan 8.230 nan 0.000 0.467 581 Y N 3.135 123.364 120.300 -0.118 0.000 2.811 581 Y HA 0.212 4.762 4.550 0.000 0.000 0.334 581 Y C 1.127 177.020 175.900 -0.012 0.000 1.247 581 Y CA 0.203 58.298 58.100 -0.008 0.000 1.526 581 Y CB -0.015 38.480 38.460 0.058 0.000 1.284 581 Y HN 0.757 nan 8.280 nan 0.000 0.586 582 G N 1.332 110.202 108.800 0.117 0.000 2.651 582 G HA2 0.253 4.213 3.960 0.000 0.000 0.260 582 G HA3 0.253 4.213 3.960 0.000 0.000 0.260 582 G C 0.819 175.759 174.900 0.067 0.000 1.216 582 G CA 0.004 45.141 45.100 0.060 0.000 0.913 582 G HN 0.700 nan 8.290 nan 0.000 0.535 583 S N -0.757 114.971 115.700 0.046 0.000 2.423 583 S HA -0.154 4.316 4.470 0.000 0.000 0.231 583 S C 1.858 176.483 174.600 0.042 0.000 1.014 583 S CA 1.537 59.765 58.200 0.047 0.000 0.965 583 S CB -0.181 63.039 63.200 0.033 0.000 0.785 583 S HN 0.780 nan 8.310 nan 0.000 0.495 584 K N 1.086 121.501 120.400 0.025 0.000 2.361 584 K HA 0.096 4.416 4.320 0.000 0.000 0.196 584 K C -0.340 176.259 176.600 -0.002 0.000 1.039 584 K CA 0.222 56.519 56.287 0.017 0.000 1.001 584 K CB -0.117 32.390 32.500 0.011 0.000 0.795 584 K HN 0.166 nan 8.250 nan 0.000 0.495 585 D N 1.736 122.117 120.400 -0.031 0.000 2.382 585 D HA 0.116 4.756 4.640 0.000 0.000 0.240 585 D C -0.569 175.658 176.300 -0.122 0.000 1.146 585 D CA 0.383 54.296 54.000 -0.145 0.000 0.897 585 D CB 1.108 41.726 40.800 -0.303 0.000 1.197 585 D HN 0.076 nan 8.370 nan 0.000 0.432 586 R N 0.447 120.827 120.500 -0.200 0.000 2.698 586 R HA 0.362 4.702 4.340 0.000 0.000 0.275 586 R C -2.572 173.729 176.300 0.002 0.000 1.001 586 R CA -1.496 54.587 56.100 -0.028 0.000 0.896 586 R CB 2.428 32.757 30.300 0.049 0.000 1.218 586 R HN 0.190 nan 8.270 nan 0.000 0.462 587 P HA -0.034 nan 4.420 nan 0.000 0.272 587 P C -0.732 176.854 177.300 0.477 0.000 1.223 587 P CA -0.232 63.226 63.100 0.596 0.000 0.784 587 P CB 0.600 32.644 31.700 0.574 0.000 0.923 588 W N 5.073 126.657 121.300 0.472 0.000 2.368 588 W HA 0.294 4.954 4.660 0.000 0.000 0.316 588 W C -1.457 175.350 176.519 0.480 0.000 1.375 588 W CA -0.122 57.403 57.345 0.300 0.000 1.261 588 W CB 0.105 29.615 29.460 0.084 0.000 1.298 588 W HN 0.235 nan 8.180 nan 0.000 0.539 589 I N 9.665 129.962 120.570 -0.455 0.000 2.411 589 I HA 0.048 4.218 4.170 0.000 0.000 0.284 589 I C 0.805 176.641 176.117 -0.468 0.000 1.012 589 I CA -0.785 60.353 61.300 -0.270 0.000 1.119 589 I CB 1.006 38.907 38.000 -0.164 0.000 1.261 589 I HN 0.606 nan 8.210 nan 0.000 0.448 590 W N 7.291 128.369 121.300 -0.369 0.000 2.595 590 W HA -0.068 4.592 4.660 0.000 0.000 0.257 590 W C 0.868 177.567 176.519 0.299 0.000 1.267 590 W CA 0.799 58.194 57.345 0.085 0.000 1.300 590 W CB -1.008 28.783 29.460 0.550 0.000 1.120 590 W HN 0.604 nan 8.180 nan 0.000 0.618 591 N N 1.965 120.771 118.700 0.176 0.000 2.320 591 N HA 0.099 4.839 4.740 0.000 0.000 0.237 591 N C 0.117 175.553 175.510 -0.124 0.000 1.129 591 N CA 0.064 53.037 53.050 -0.128 0.000 0.854 591 N CB -0.775 37.587 38.487 -0.209 0.000 1.083 591 N HN 0.486 nan 8.380 nan 0.000 0.504 592 I N -3.766 116.716 120.570 -0.147 0.000 2.934 592 I HA 0.699 4.869 4.170 0.000 0.000 0.306 592 I C -2.939 172.926 176.117 -0.421 0.000 1.110 592 I CA -2.605 58.521 61.300 -0.290 0.000 1.019 592 I CB 2.775 40.571 38.000 -0.340 0.000 1.227 592 I HN -0.303 nan 8.210 nan 0.000 0.434 593 P HA 0.257 nan 4.420 nan 0.000 0.279 593 P C -1.790 175.136 177.300 -0.624 0.000 1.252 593 P CA -0.000 62.874 63.100 -0.375 0.000 0.811 593 P CB 0.583 32.139 31.700 -0.241 0.000 1.035 594 Y N 0.266 120.556 120.300 -0.017 0.000 2.402 594 Y HA 0.236 4.786 4.550 0.000 0.000 0.325 594 Y C 0.901 176.760 175.900 -0.067 0.000 1.009 594 Y CA -0.532 57.530 58.100 -0.064 0.000 1.278 594 Y CB 1.498 39.846 38.460 -0.186 0.000 1.105 594 Y HN 0.114 nan 8.280 nan 0.000 0.476 595 V N -1.828 118.136 119.914 0.084 0.000 3.432 595 V HA 0.275 4.395 4.120 0.000 0.000 0.298 595 V C 1.024 177.181 176.094 0.105 0.000 1.464 595 V CA -0.023 62.324 62.300 0.079 0.000 1.046 595 V CB 0.573 32.407 31.823 0.019 0.000 0.887 595 V HN 0.511 nan 8.190 nan 0.000 0.441 596 K N 1.778 122.255 120.400 0.129 0.000 2.262 596 K HA 0.538 4.858 4.320 0.000 0.000 0.200 596 K C 0.841 177.521 176.600 0.134 0.000 1.049 596 K CA 1.059 57.413 56.287 0.112 0.000 0.979 596 K CB 0.410 32.969 32.500 0.100 0.000 0.773 596 K HN 0.572 nan 8.250 nan 0.000 0.474 597 A N 2.779 125.717 122.820 0.196 0.000 2.335 597 A HA 0.397 4.717 4.320 0.000 0.000 0.304 597 A C -2.661 175.093 177.584 0.283 0.000 1.118 597 A CA -1.688 50.466 52.037 0.195 0.000 0.757 597 A CB 0.800 19.902 19.000 0.169 0.000 1.188 597 A HN -0.110 nan 8.150 nan 0.000 0.460 598 P HA 0.249 nan 4.420 nan 0.000 0.274 598 P C -0.860 176.522 177.300 0.136 0.000 1.231 598 P CA -0.010 63.234 63.100 0.241 0.000 0.790 598 P CB 1.053 32.842 31.700 0.149 0.000 0.951 599 D N -0.159 120.298 120.400 0.095 0.000 2.425 599 D HA -0.012 4.628 4.640 0.000 0.000 0.274 599 D C 1.341 177.542 176.300 -0.166 0.000 1.242 599 D CA -0.135 53.713 54.000 -0.253 0.000 1.060 599 D CB -1.004 39.468 40.800 -0.546 0.000 1.112 599 D HN 0.365 nan 8.370 nan 0.000 0.561 600 T N -2.670 111.708 114.554 -0.293 0.000 2.977 600 T HA -0.190 4.160 4.350 0.000 0.000 0.271 600 T C 0.774 175.252 174.700 -0.371 0.000 1.105 600 T CA 1.021 62.913 62.100 -0.348 0.000 1.116 600 T CB -0.480 68.110 68.868 -0.464 0.000 0.878 600 T HN 0.453 nan 8.240 nan 0.000 0.509 601 H N -0.153 118.912 119.070 -0.008 0.000 2.505 601 H HA 0.399 4.955 4.556 0.000 0.000 0.286 601 H C 1.821 177.182 175.328 0.055 0.000 1.072 601 H CA 0.085 56.151 56.048 0.029 0.000 1.141 601 H CB 0.221 30.011 29.762 0.047 0.000 1.550 601 H HN 0.557 nan 8.280 nan 0.000 0.547 602 G N 1.513 110.387 108.800 0.125 0.000 2.153 602 G HA2 -0.271 3.689 3.960 0.000 0.000 0.252 602 G HA3 -0.271 3.689 3.960 0.000 0.000 0.252 602 G C 0.082 175.081 174.900 0.166 0.000 0.994 602 G CA 0.060 45.234 45.100 0.122 0.000 0.698 602 G HN 0.324 nan 8.290 nan 0.000 0.521 603 N N -0.486 118.352 118.700 0.230 0.000 2.483 603 N HA 0.784 5.524 4.740 0.000 0.000 0.285 603 N C 0.446 176.200 175.510 0.407 0.000 1.210 603 N CA -0.328 52.890 53.050 0.280 0.000 0.931 603 N CB 0.962 39.631 38.487 0.303 0.000 1.220 603 N HN 0.273 nan 8.380 nan 0.000 0.542 604 M N -0.254 119.545 119.600 0.333 0.000 2.777 604 M HA 0.402 4.882 4.480 0.000 0.000 0.307 604 M C -0.849 175.598 176.300 0.245 0.000 1.228 604 M CA -0.782 54.686 55.300 0.281 0.000 0.871 604 M CB 2.701 35.395 32.600 0.156 0.000 1.721 604 M HN 0.390 nan 8.290 nan 0.000 0.487 605 W N 2.044 123.200 121.300 -0.240 0.000 2.411 605 W HA 0.634 5.294 4.660 0.000 0.000 0.317 605 W C -2.247 174.210 176.519 -0.104 0.000 1.030 605 W CA -0.606 56.650 57.345 -0.148 0.000 1.239 605 W CB 1.230 30.556 29.460 -0.224 0.000 1.304 605 W HN 0.308 nan 8.180 nan 0.000 0.437 606 V N 7.855 127.494 119.914 -0.459 0.000 2.443 606 V HA 0.165 4.285 4.120 0.000 0.000 0.272 606 V C -1.881 173.845 176.094 -0.613 0.000 1.002 606 V CA -1.402 60.639 62.300 -0.432 0.000 0.840 606 V CB 1.043 32.725 31.823 -0.235 0.000 1.042 606 V HN 0.465 nan 8.190 nan 0.000 0.446 607 P HA 0.273 nan 4.420 nan 0.000 0.267 607 P C 0.457 177.526 177.300 -0.385 0.000 1.201 607 P CA 0.908 63.643 63.100 -0.608 0.000 0.775 607 P CB 0.383 31.820 31.700 -0.438 0.000 0.854 608 S N 0.000 115.499 115.700 -0.335 0.000 2.498 608 S HA 0.000 4.470 4.470 0.000 0.000 0.327 608 S CA 0.000 58.063 58.200 -0.228 0.000 1.107 608 S CB 0.000 63.086 63.200 -0.190 0.000 0.593 608 S HN 0.000 nan 8.310 nan 0.000 0.517