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 3kpt_1_A DATA FIRST_RESID 166 DATA SEQUENCE KRGAVDLIKT GVNEKAXAGA VFSLFKKDGT EVKKELATDA NGHIRVQGLE DATA SEQUENCE YGEYYFQETK APKGYVIDPT KREFFVKNSG TINEDGTITS GTVVKXEVKN DATA SEQUENCE NEEPTIDKKI NGKLEALPIN PLTNYNYDIK TLIPEDIKEY KKYVVTDTLD DATA SEQUENCE NRLVIQGKPI VKIDGAEVNA NVVEVAIEGQ KVTATVKDFT KXDGKKEFHL DATA SEQUENCE QIKSQVKEGV PSGSEILNTA KIHFTNKNDV IGEKESKPVV VIPTTGIIEL DATA SEQUENCE TKIDSANKNK XKGAEFVLKD NNGKIVVVAG KEVTGVSDEN GVIKWSNIPY DATA SEQUENCE GDYQIFETKA PTYTKEDGTK TSYQLLKDPI DVKISENNQT VKLTIENNKS 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 166 K HA 0.000 nan 4.320 nan 0.000 0.191 166 K C 0.000 176.547 176.600 -0.088 0.000 0.988 166 K CA 0.000 56.182 56.287 -0.176 0.000 0.838 166 K CB 0.000 32.255 32.500 -0.408 0.000 1.064 167 R N 0.869 121.434 120.500 0.110 0.000 2.673 167 R HA 0.615 4.955 4.340 -0.000 0.000 0.281 167 R C -0.370 176.065 176.300 0.225 0.000 0.991 167 R CA -1.077 55.135 56.100 0.187 0.000 0.896 167 R CB 2.281 32.635 30.300 0.090 0.000 1.201 167 R HN 0.728 nan 8.270 nan 0.000 0.457 168 G N 0.338 109.269 108.800 0.219 0.000 2.887 168 G HA2 0.825 4.785 3.960 -0.000 0.000 0.277 168 G HA3 0.825 4.785 3.960 -0.000 0.000 0.277 168 G C -1.289 173.646 174.900 0.059 0.000 1.346 168 G CA -0.494 44.681 45.100 0.125 0.000 1.058 168 G HN 0.631 nan 8.290 nan 0.000 0.535 169 A N -2.019 120.818 122.820 0.029 0.000 2.593 169 A HA 0.827 5.147 4.320 -0.000 0.000 0.290 169 A C -1.543 176.016 177.584 -0.041 0.000 1.126 169 A CA -0.605 51.428 52.037 -0.008 0.000 0.695 169 A CB 1.845 20.839 19.000 -0.010 0.000 1.290 169 A HN 1.797 nan 8.150 nan 0.000 0.414 170 V N 0.146 120.008 119.914 -0.086 0.000 2.971 170 V HA 0.709 4.829 4.120 -0.000 0.000 0.309 170 V C -2.101 173.908 176.094 -0.142 0.000 1.130 170 V CA -0.449 61.737 62.300 -0.189 0.000 0.964 170 V CB 2.263 33.820 31.823 -0.444 0.000 1.029 170 V HN 1.019 nan 8.190 nan 0.000 0.427 171 D N 4.293 124.592 120.400 -0.168 0.000 2.505 171 D HA 0.344 4.984 4.640 -0.000 0.000 0.250 171 D C -1.019 175.159 176.300 -0.204 0.000 1.164 171 D CA -0.102 53.829 54.000 -0.114 0.000 0.870 171 D CB 1.620 42.399 40.800 -0.036 0.000 1.160 171 D HN 0.608 nan 8.370 nan 0.000 0.549 172 L N 5.053 126.091 121.223 -0.310 0.000 2.260 172 L HA 0.509 4.849 4.340 -0.000 0.000 0.289 172 L C -0.628 175.979 176.870 -0.438 0.000 1.057 172 L CA -0.539 54.000 54.840 -0.501 0.000 0.811 172 L CB 0.445 41.950 42.059 -0.924 0.000 1.184 172 L HN 0.412 nan 8.230 nan 0.000 0.429 173 I N 5.366 125.685 120.570 -0.418 0.000 2.337 173 I HA 0.287 4.457 4.170 -0.000 0.000 0.285 173 I C -0.352 175.541 176.117 -0.373 0.000 1.041 173 I CA -0.628 60.366 61.300 -0.510 0.000 1.199 173 I CB 1.134 38.899 38.000 -0.391 0.000 1.370 173 I HN 0.436 nan 8.210 nan 0.000 0.470 174 K N 5.574 125.757 120.400 -0.362 0.000 2.183 174 K HA 0.581 4.901 4.320 -0.000 0.000 0.274 174 K C -0.261 176.224 176.600 -0.191 0.000 1.009 174 K CA -0.238 55.910 56.287 -0.230 0.000 0.888 174 K CB 1.112 33.513 32.500 -0.166 0.000 1.078 174 K HN 0.693 nan 8.250 nan 0.000 0.459 175 T N 0.031 114.495 114.554 -0.151 0.000 2.887 175 T HA 0.858 5.208 4.350 -0.000 0.000 0.292 175 T C 0.223 174.834 174.700 -0.148 0.000 1.087 175 T CA -0.642 61.382 62.100 -0.127 0.000 1.009 175 T CB 1.824 70.641 68.868 -0.085 0.000 1.203 175 T HN 0.499 nan 8.240 nan 0.000 0.518 176 G N -0.424 108.311 108.800 -0.109 0.000 3.259 176 G HA2 0.593 4.553 3.960 -0.000 0.000 0.178 176 G HA3 0.593 4.553 3.960 -0.000 0.000 0.178 176 G C -0.399 174.578 174.900 0.128 0.000 1.129 176 G CA -0.210 44.844 45.100 -0.076 0.000 0.816 176 G HN 1.059 nan 8.290 nan 0.000 0.634 177 V N 1.537 121.625 119.914 0.290 0.000 2.694 177 V HA 0.163 4.283 4.120 -0.000 0.000 0.306 177 V C 1.185 177.337 176.094 0.096 0.000 1.054 177 V CA 1.336 63.742 62.300 0.177 0.000 1.161 177 V CB 0.354 32.264 31.823 0.144 0.000 0.916 177 V HN 0.962 nan 8.190 nan 0.000 0.490 178 N N 3.732 122.469 118.700 0.063 0.000 2.725 178 N HA -0.189 4.551 4.740 -0.000 0.000 0.249 178 N C 0.247 175.775 175.510 0.030 0.000 1.103 178 N CA 0.780 53.854 53.050 0.039 0.000 0.707 178 N CB -0.387 38.120 38.487 0.034 0.000 1.043 178 N HN 1.019 nan 8.380 nan 0.000 0.553 179 E N -2.083 118.133 120.200 0.027 0.000 2.971 179 E HA -0.248 4.102 4.350 -0.000 0.000 0.278 179 E C 0.184 176.784 176.600 -0.001 0.000 1.009 179 E CA 1.310 57.714 56.400 0.007 0.000 0.862 179 E CB -1.469 28.233 29.700 0.003 0.000 1.436 179 E HN 0.760 nan 8.360 nan 0.000 0.434 180 K N 0.631 121.038 120.400 0.012 0.000 2.436 180 K HA 0.351 4.671 4.320 -0.000 0.000 0.275 180 K C 0.607 177.191 176.600 -0.026 0.000 0.999 180 K CA 0.504 56.796 56.287 0.007 0.000 0.980 180 K CB 0.638 33.159 32.500 0.035 0.000 0.919 180 K HN 0.128 nan 8.250 nan 0.000 0.484 184 G N -1.150 107.655 108.800 0.009 0.000 2.179 184 G HA2 0.209 4.169 3.960 -0.000 0.000 0.260 184 G HA3 0.209 4.169 3.960 -0.000 0.000 0.260 184 G C 0.819 175.724 174.900 0.008 0.000 0.977 184 G CA 0.963 46.071 45.100 0.014 0.000 0.641 184 G HN 2.454 nan 8.290 nan 0.000 0.533 185 A N 0.162 122.990 122.820 0.014 0.000 2.404 185 A HA 0.669 4.989 4.320 -0.000 0.000 0.273 185 A C 0.405 178.013 177.584 0.039 0.000 1.144 185 A CA 0.197 52.234 52.037 0.001 0.000 0.806 185 A CB 0.942 19.985 19.000 0.071 0.000 1.080 185 A HN 1.098 nan 8.150 nan 0.000 0.509 186 V N 3.445 123.300 119.914 -0.098 0.000 2.427 186 V HA 0.563 4.683 4.120 -0.000 0.000 0.286 186 V C -0.533 175.440 176.094 -0.200 0.000 1.034 186 V CA -0.038 62.238 62.300 -0.040 0.000 0.893 186 V CB 0.695 32.502 31.823 -0.026 0.000 0.982 186 V HN 0.737 nan 8.190 nan 0.000 0.452 187 F N 1.319 121.296 119.950 0.044 0.000 2.603 187 F HA 0.645 5.172 4.527 -0.000 0.000 0.317 187 F C 0.444 176.313 175.800 0.115 0.000 1.066 187 F CA -0.443 57.623 58.000 0.109 0.000 0.941 187 F CB 2.421 41.484 39.000 0.105 0.000 1.291 187 F HN 0.348 nan 8.300 nan 0.000 0.472 188 S N 1.601 117.498 115.700 0.329 0.000 2.532 188 S HA 0.690 5.160 4.470 -0.000 0.000 0.301 188 S C -1.655 172.872 174.600 -0.122 0.000 1.083 188 S CA -0.515 57.680 58.200 -0.007 0.000 1.025 188 S CB 1.819 64.889 63.200 -0.216 0.000 1.056 188 S HN 0.455 nan 8.310 nan 0.000 0.494 189 L N 3.338 124.301 121.223 -0.433 0.000 2.296 189 L HA 0.715 5.055 4.340 -0.000 0.000 0.286 189 L C -1.775 174.639 176.870 -0.760 0.000 1.023 189 L CA -0.103 54.411 54.840 -0.543 0.000 0.812 189 L CB 0.185 41.978 42.059 -0.442 0.000 1.223 189 L HN 0.553 nan 8.230 nan 0.000 0.421 190 F N 3.216 122.889 119.950 -0.463 0.000 2.561 190 F HA 0.555 5.082 4.527 -0.000 0.000 0.321 190 F C 0.402 175.885 175.800 -0.529 0.000 1.065 190 F CA -0.869 56.797 58.000 -0.557 0.000 0.934 190 F CB 1.609 40.018 39.000 -0.984 0.000 1.215 190 F HN 0.311 nan 8.300 nan 0.000 0.471 191 K N 1.081 121.376 120.400 -0.175 0.000 2.138 191 K HA 0.117 4.437 4.320 -0.000 0.000 0.251 191 K C 1.048 177.528 176.600 -0.200 0.000 1.015 191 K CA -0.683 55.405 56.287 -0.331 0.000 0.917 191 K CB 0.689 33.035 32.500 -0.255 0.000 1.021 191 K HN 0.469 nan 8.250 nan 0.000 0.485 192 K N 1.828 122.110 120.400 -0.196 0.000 2.152 192 K HA -0.171 4.149 4.320 -0.000 0.000 0.206 192 K C 1.039 177.683 176.600 0.073 0.000 1.048 192 K CA 1.923 58.218 56.287 0.013 0.000 0.933 192 K CB -0.237 32.223 32.500 -0.067 0.000 0.721 192 K HN 0.674 nan 8.250 nan 0.000 0.447 193 D N -1.706 118.694 120.400 -0.000 0.000 2.349 193 D HA 0.010 4.650 4.640 -0.000 0.000 0.224 193 D C 1.085 177.408 176.300 0.038 0.000 1.029 193 D CA 0.954 54.960 54.000 0.011 0.000 0.879 193 D CB 0.004 40.794 40.800 -0.016 0.000 0.906 193 D HN 0.295 nan 8.370 nan 0.000 0.528 194 G N -0.025 108.824 108.800 0.082 0.000 2.195 194 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.224 194 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.224 194 G C 0.471 175.438 174.900 0.112 0.000 0.990 194 G CA 0.242 45.389 45.100 0.077 0.000 0.639 194 G HN 0.809 nan 8.290 nan 0.000 0.514 195 T N -0.685 113.928 114.554 0.098 0.000 2.870 195 T HA 0.475 4.825 4.350 -0.000 0.000 0.300 195 T C 0.250 175.065 174.700 0.192 0.000 0.989 195 T CA 0.480 62.652 62.100 0.119 0.000 1.139 195 T CB 1.725 70.619 68.868 0.043 0.000 0.920 195 T HN 0.500 nan 8.240 nan 0.000 0.537 196 E N 3.023 123.349 120.200 0.210 0.000 2.265 196 E HA 0.178 4.528 4.350 -0.000 0.000 0.272 196 E C 0.476 177.014 176.600 -0.104 0.000 1.067 196 E CA -0.603 55.796 56.400 -0.002 0.000 0.900 196 E CB 0.591 30.300 29.700 0.015 0.000 1.017 196 E HN 0.598 nan 8.360 nan 0.000 0.431 197 V N 4.653 124.451 119.914 -0.193 0.000 2.446 197 V HA 0.011 4.131 4.120 -0.000 0.000 0.244 197 V C 0.535 176.552 176.094 -0.129 0.000 1.039 197 V CA 1.208 63.444 62.300 -0.108 0.000 1.045 197 V CB -0.139 31.651 31.823 -0.055 0.000 0.681 197 V HN 0.613 nan 8.190 nan 0.000 0.459 198 K N -0.271 119.998 120.400 -0.217 0.000 2.532 198 K HA 0.557 4.877 4.320 -0.000 0.000 0.265 198 K C -1.175 175.312 176.600 -0.188 0.000 0.948 198 K CA -0.764 55.435 56.287 -0.147 0.000 0.842 198 K CB 2.798 35.249 32.500 -0.081 0.000 1.392 198 K HN 0.283 nan 8.250 nan 0.000 0.436 199 K N 0.169 120.515 120.400 -0.091 0.000 2.495 199 K HA 0.429 4.749 4.320 -0.000 0.000 0.268 199 K C -0.798 175.805 176.600 0.006 0.000 1.008 199 K CA -0.775 55.479 56.287 -0.054 0.000 0.882 199 K CB 1.459 33.932 32.500 -0.044 0.000 1.443 199 K HN 0.382 nan 8.250 nan 0.000 0.447 200 E N 0.347 120.565 120.200 0.031 0.000 2.476 200 E HA -0.184 4.166 4.350 -0.000 0.000 0.251 200 E C -0.820 175.813 176.600 0.055 0.000 1.130 200 E CA 0.712 57.135 56.400 0.039 0.000 0.736 200 E CB -1.802 27.913 29.700 0.025 0.000 1.298 200 E HN 0.543 nan 8.360 nan 0.000 0.400 201 L N 0.449 121.728 121.223 0.093 0.000 2.312 201 L HA 0.413 4.753 4.340 -0.000 0.000 0.287 201 L C 0.798 177.747 176.870 0.132 0.000 1.091 201 L CA -0.205 54.702 54.840 0.112 0.000 0.846 201 L CB 0.766 42.922 42.059 0.161 0.000 1.219 201 L HN 0.145 nan 8.230 nan 0.000 0.439 202 A N 2.401 125.271 122.820 0.083 0.000 2.276 202 A HA 0.548 4.868 4.320 -0.000 0.000 0.316 202 A C 0.518 178.137 177.584 0.058 0.000 1.229 202 A CA -0.579 51.504 52.037 0.077 0.000 0.851 202 A CB 0.602 19.630 19.000 0.046 0.000 1.165 202 A HN 0.692 nan 8.150 nan 0.000 0.513 203 T N 1.339 115.932 114.554 0.065 0.000 2.908 203 T HA 0.304 4.654 4.350 -0.000 0.000 0.301 203 T C 0.267 174.976 174.700 0.015 0.000 1.019 203 T CA 0.033 62.142 62.100 0.015 0.000 1.152 203 T CB 0.005 68.871 68.868 -0.004 0.000 0.966 203 T HN 0.756 nan 8.240 nan 0.000 0.540 204 D N 2.919 123.330 120.400 0.020 0.000 2.325 204 D HA 0.264 4.904 4.640 -0.000 0.000 0.262 204 D C 1.645 177.959 176.300 0.023 0.000 1.263 204 D CA -0.207 53.808 54.000 0.025 0.000 1.020 204 D CB -0.199 40.619 40.800 0.029 0.000 1.117 204 D HN 0.562 nan 8.370 nan 0.000 0.545 205 A N -0.701 122.133 122.820 0.024 0.000 2.070 205 A HA -0.188 4.132 4.320 -0.000 0.000 0.220 205 A C 1.526 179.127 177.584 0.029 0.000 1.159 205 A CA 1.339 53.388 52.037 0.021 0.000 0.656 205 A CB -1.027 17.983 19.000 0.016 0.000 0.800 205 A HN 0.661 nan 8.150 nan 0.000 0.453 206 N N -1.408 117.327 118.700 0.059 0.000 2.235 206 N HA 0.341 5.081 4.740 -0.000 0.000 0.209 206 N C 0.733 176.280 175.510 0.062 0.000 1.122 206 N CA 0.320 53.429 53.050 0.098 0.000 0.845 206 N CB 0.469 39.060 38.487 0.174 0.000 1.004 206 N HN 0.508 nan 8.380 nan 0.000 0.499 207 G N 1.052 109.845 108.800 -0.011 0.000 2.147 207 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 207 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 207 G C -0.526 174.223 174.900 -0.253 0.000 1.005 207 G CA 0.023 45.046 45.100 -0.128 0.000 0.713 207 G HN 0.482 nan 8.290 nan 0.000 0.515 208 H N -0.953 118.061 119.070 -0.092 0.000 2.472 208 H HA 0.717 5.273 4.556 -0.000 0.000 0.338 208 H C 0.278 175.528 175.328 -0.129 0.000 1.133 208 H CA -0.485 55.490 56.048 -0.123 0.000 1.216 208 H CB 1.416 31.120 29.762 -0.097 0.000 1.497 208 H HN 0.212 nan 8.280 nan 0.000 0.500 209 I N 3.543 124.064 120.570 -0.082 0.000 2.410 209 I HA 0.364 4.534 4.170 -0.000 0.000 0.286 209 I C -0.507 175.564 176.117 -0.077 0.000 1.009 209 I CA -0.560 60.681 61.300 -0.099 0.000 1.111 209 I CB 1.227 39.091 38.000 -0.227 0.000 1.262 209 I HN 0.434 nan 8.210 nan 0.000 0.443 210 R N 5.470 125.955 120.500 -0.025 0.000 2.445 210 R HA 0.773 5.113 4.340 -0.000 0.000 0.308 210 R C -1.341 174.956 176.300 -0.006 0.000 0.961 210 R CA -0.797 55.288 56.100 -0.024 0.000 0.862 210 R CB 2.495 32.775 30.300 -0.033 0.000 1.144 210 R HN 0.274 nan 8.270 nan 0.000 0.447 211 V N 3.538 123.451 119.914 -0.002 0.000 2.569 211 V HA 0.267 4.387 4.120 -0.000 0.000 0.301 211 V C -0.309 175.773 176.094 -0.020 0.000 1.044 211 V CA -0.826 61.475 62.300 0.002 0.000 0.874 211 V CB 1.517 33.358 31.823 0.030 0.000 1.002 211 V HN 0.826 nan 8.190 nan 0.000 0.424 212 Q N 2.656 122.446 119.800 -0.016 0.000 2.572 212 Q HA 0.784 5.124 4.340 -0.000 0.000 0.284 212 Q C 0.613 176.609 176.000 -0.005 0.000 1.091 212 Q CA -0.360 55.437 55.803 -0.010 0.000 0.840 212 Q CB 1.981 30.717 28.738 -0.003 0.000 1.433 212 Q HN 1.297 nan 8.270 nan 0.000 0.471 213 G N 0.271 109.079 108.800 0.014 0.000 2.198 213 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.257 213 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.257 213 G C -0.463 174.455 174.900 0.029 0.000 1.042 213 G CA 0.239 45.353 45.100 0.024 0.000 0.791 213 G HN 0.389 nan 8.290 nan 0.000 0.502 214 L N 0.727 121.967 121.223 0.028 0.000 2.265 214 L HA 0.358 4.698 4.340 -0.000 0.000 0.288 214 L C 0.925 177.901 176.870 0.177 0.000 1.058 214 L CA -0.751 54.101 54.840 0.019 0.000 0.809 214 L CB 0.851 42.799 42.059 -0.184 0.000 1.179 214 L HN 0.255 nan 8.230 nan 0.000 0.429 215 E N 2.465 122.804 120.200 0.232 0.000 2.442 215 E HA -0.013 4.337 4.350 -0.000 0.000 0.262 215 E C -0.788 176.074 176.600 0.437 0.000 1.004 215 E CA -0.197 56.359 56.400 0.260 0.000 0.928 215 E CB 0.343 30.147 29.700 0.173 0.000 0.937 215 E HN 0.240 nan 8.360 nan 0.000 0.446 216 Y N 1.099 121.489 120.300 0.149 0.000 2.890 216 Y HA 0.180 4.730 4.550 -0.000 0.000 0.341 216 Y C 1.303 177.297 175.900 0.158 0.000 1.269 216 Y CA 1.114 59.309 58.100 0.160 0.000 1.517 216 Y CB 0.045 38.563 38.460 0.097 0.000 1.314 216 Y HN 0.725 nan 8.280 nan 0.000 0.622 217 G N 1.485 110.464 108.800 0.299 0.000 2.347 217 G HA2 0.012 3.972 3.960 -0.000 0.000 0.341 217 G HA3 0.012 3.972 3.960 -0.000 0.000 0.341 217 G C -1.446 173.495 174.900 0.069 0.000 1.287 217 G CA -1.022 44.157 45.100 0.132 0.000 0.984 217 G HN 0.616 nan 8.290 nan 0.000 0.526 218 E N -0.471 119.660 120.200 -0.115 0.000 2.227 218 E HA 0.652 5.002 4.350 -0.000 0.000 0.282 218 E C -0.955 175.273 176.600 -0.620 0.000 1.015 218 E CA -0.529 55.703 56.400 -0.280 0.000 0.823 218 E CB 0.786 30.379 29.700 -0.179 0.000 1.081 218 E HN 0.422 nan 8.360 nan 0.000 0.396 219 Y N 2.022 121.898 120.300 -0.706 0.000 2.633 219 Y HA 0.453 5.003 4.550 -0.000 0.000 0.339 219 Y C -0.934 174.612 175.900 -0.590 0.000 1.045 219 Y CA -0.975 56.665 58.100 -0.766 0.000 1.098 219 Y CB 1.668 39.418 38.460 -1.184 0.000 1.296 219 Y HN 0.453 nan 8.280 nan 0.000 0.494 220 Y N -1.256 118.931 120.300 -0.188 0.000 2.442 220 Y HA 0.649 5.199 4.550 -0.000 0.000 0.330 220 Y C -1.954 174.038 175.900 0.153 0.000 1.100 220 Y CA -2.032 56.077 58.100 0.015 0.000 1.034 220 Y CB 0.592 39.072 38.460 0.033 0.000 1.285 220 Y HN 0.415 nan 8.280 nan 0.000 0.440 221 F N 2.953 123.188 119.950 0.474 0.000 2.382 221 F HA 0.474 5.001 4.527 -0.000 0.000 0.331 221 F C 0.329 176.476 175.800 0.579 0.000 1.121 221 F CA 0.050 58.299 58.000 0.416 0.000 1.183 221 F CB 1.461 40.594 39.000 0.222 0.000 1.207 221 F HN 0.649 nan 8.300 nan 0.000 0.555 222 Q N 2.227 122.531 119.800 0.841 0.000 2.268 222 Q HA 0.172 4.512 4.340 -0.000 0.000 0.266 222 Q C -1.226 175.062 176.000 0.479 0.000 1.006 222 Q CA -0.758 55.434 55.803 0.648 0.000 0.824 222 Q CB 1.811 30.904 28.738 0.592 0.000 1.306 222 Q HN 0.701 nan 8.270 nan 0.000 0.424 223 E N 1.244 121.531 120.200 0.145 0.000 2.344 223 E HA 0.046 4.396 4.350 -0.000 0.000 0.270 223 E C 0.347 176.857 176.600 -0.150 0.000 1.021 223 E CA 0.644 56.776 56.400 -0.448 0.000 0.887 223 E CB 0.873 30.183 29.700 -0.650 0.000 0.997 223 E HN 0.778 nan 8.360 nan 0.000 0.429 224 T N 1.238 115.696 114.554 -0.160 0.000 3.000 224 T HA 0.109 4.459 4.350 -0.000 0.000 0.248 224 T C 0.475 175.135 174.700 -0.067 0.000 1.034 224 T CA -0.151 61.927 62.100 -0.037 0.000 1.060 224 T CB 0.236 69.125 68.868 0.034 0.000 0.983 224 T HN 0.332 nan 8.240 nan 0.000 0.482 225 K N 1.004 121.325 120.400 -0.132 0.000 2.565 225 K HA 0.697 5.017 4.320 -0.000 0.000 0.249 225 K C -1.096 175.427 176.600 -0.127 0.000 0.958 225 K CA -0.801 55.432 56.287 -0.090 0.000 0.806 225 K CB 1.976 34.449 32.500 -0.046 0.000 1.194 225 K HN 0.213 nan 8.250 nan 0.000 0.434 226 A N 4.707 127.483 122.820 -0.073 0.000 2.351 226 A HA 0.478 4.798 4.320 -0.000 0.000 0.257 226 A C -2.351 175.235 177.584 0.004 0.000 1.087 226 A CA -1.271 50.739 52.037 -0.045 0.000 0.798 226 A CB -0.220 18.794 19.000 0.024 0.000 1.033 226 A HN 0.590 nan 8.150 nan 0.000 0.488 227 P HA 0.081 nan 4.420 nan 0.000 0.269 227 P C -0.352 177.054 177.300 0.177 0.000 1.215 227 P CA -0.345 62.792 63.100 0.061 0.000 0.780 227 P CB 0.401 32.080 31.700 -0.035 0.000 0.898 228 K N 1.839 122.326 120.400 0.146 0.000 2.472 228 K HA 0.131 4.451 4.320 -0.000 0.000 0.280 228 K C 1.022 177.722 176.600 0.167 0.000 1.028 228 K CA 1.076 57.439 56.287 0.127 0.000 1.045 228 K CB -0.891 31.658 32.500 0.082 0.000 0.902 228 K HN 0.798 nan 8.250 nan 0.000 0.478 229 G N 3.050 111.895 108.800 0.076 0.000 2.175 229 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 229 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 229 G C -0.666 174.106 174.900 -0.213 0.000 0.982 229 G CA 0.142 45.200 45.100 -0.071 0.000 0.641 229 G HN 0.607 nan 8.290 nan 0.000 0.527 230 Y N -0.374 119.941 120.300 0.025 0.000 2.487 230 Y HA 0.594 5.144 4.550 -0.000 0.000 0.337 230 Y C 0.844 176.767 175.900 0.039 0.000 1.076 230 Y CA -1.006 57.111 58.100 0.029 0.000 1.115 230 Y CB 1.920 40.393 38.460 0.022 0.000 1.235 230 Y HN 0.093 nan 8.280 nan 0.000 0.468 231 V N 4.194 124.230 119.914 0.204 0.000 2.614 231 V HA 0.017 4.137 4.120 -0.000 0.000 0.291 231 V C 0.243 176.409 176.094 0.119 0.000 1.049 231 V CA -0.510 61.882 62.300 0.154 0.000 1.038 231 V CB 0.624 32.537 31.823 0.151 0.000 0.980 231 V HN 0.547 nan 8.190 nan 0.000 0.481 232 I N 3.633 124.251 120.570 0.081 0.000 2.752 232 I HA 0.173 4.343 4.170 -0.000 0.000 0.287 232 I C 0.029 176.165 176.117 0.032 0.000 1.188 232 I CA 0.591 61.912 61.300 0.035 0.000 1.427 232 I CB 0.531 38.543 38.000 0.019 0.000 1.365 232 I HN 0.755 nan 8.210 nan 0.000 0.585 233 D N 8.439 128.845 120.400 0.010 0.000 2.462 233 D HA 0.434 5.074 4.640 -0.000 0.000 0.245 233 D C -2.224 174.096 176.300 0.034 0.000 1.122 233 D CA -1.964 52.055 54.000 0.031 0.000 0.864 233 D CB 1.848 42.681 40.800 0.055 0.000 1.098 233 D HN 0.290 nan 8.370 nan 0.000 0.541 234 P HA 0.077 nan 4.420 nan 0.000 0.249 234 P C 0.012 177.341 177.300 0.048 0.000 1.229 234 P CA 0.089 63.209 63.100 0.033 0.000 0.788 234 P CB 0.160 31.865 31.700 0.008 0.000 1.072 235 T N 1.495 116.088 114.554 0.064 0.000 2.902 235 T HA 0.061 4.411 4.350 -0.000 0.000 0.301 235 T C 0.430 175.198 174.700 0.114 0.000 1.012 235 T CA 0.133 62.272 62.100 0.065 0.000 1.151 235 T CB 0.320 69.232 68.868 0.074 0.000 0.946 235 T HN 0.064 nan 8.240 nan 0.000 0.542 236 K N 3.863 124.285 120.400 0.037 0.000 2.285 236 K HA 0.243 4.563 4.320 -0.000 0.000 0.286 236 K C 0.205 176.876 176.600 0.117 0.000 1.072 236 K CA -0.373 55.942 56.287 0.047 0.000 0.913 236 K CB 0.897 33.166 32.500 -0.386 0.000 1.067 236 K HN 0.408 nan 8.250 nan 0.000 0.479 237 R N 3.181 123.865 120.500 0.306 0.000 2.247 237 R HA 0.144 4.484 4.340 -0.000 0.000 0.329 237 R C -0.565 175.943 176.300 0.347 0.000 1.014 237 R CA -0.706 55.563 56.100 0.282 0.000 0.907 237 R CB 0.744 31.221 30.300 0.294 0.000 1.146 237 R HN 0.532 nan 8.270 nan 0.000 0.499 238 E N 2.535 122.848 120.200 0.189 0.000 2.373 238 E HA 0.288 4.638 4.350 -0.000 0.000 0.263 238 E C -0.516 176.171 176.600 0.146 0.000 1.073 238 E CA 0.090 56.536 56.400 0.077 0.000 0.894 238 E CB 0.470 30.098 29.700 -0.120 0.000 1.008 238 E HN 0.386 nan 8.360 nan 0.000 0.420 239 F N -0.969 118.892 119.950 -0.148 0.000 2.693 239 F HA 0.613 5.140 4.527 -0.000 0.000 0.309 239 F C -1.590 174.052 175.800 -0.263 0.000 1.129 239 F CA -1.425 56.484 58.000 -0.152 0.000 0.948 239 F CB 0.935 39.950 39.000 0.025 0.000 1.315 239 F HN 0.224 nan 8.300 nan 0.000 0.447 240 F N 1.754 121.834 119.950 0.216 0.000 2.436 240 F HA 0.640 5.167 4.527 0.000 0.000 0.340 240 F C -0.251 175.662 175.800 0.189 0.000 1.113 240 F CA -1.330 56.735 58.000 0.107 0.000 1.022 240 F CB 2.065 41.100 39.000 0.059 0.000 1.128 240 F HN 0.344 nan 8.300 nan 0.000 0.466 241 V N 4.370 124.483 119.914 0.331 0.000 2.334 241 V HA 0.182 4.302 4.120 -0.000 0.000 0.267 241 V C 0.580 176.623 176.094 -0.085 0.000 1.040 241 V CA -0.299 62.109 62.300 0.180 0.000 0.866 241 V CB 1.051 33.011 31.823 0.228 0.000 1.019 241 V HN 0.897 nan 8.190 nan 0.000 0.468 242 K N 4.283 124.540 120.400 -0.238 0.000 2.436 242 K HA 0.254 4.574 4.320 -0.000 0.000 0.198 242 K C 0.419 176.576 176.600 -0.739 0.000 1.174 242 K CA 0.086 56.126 56.287 -0.413 0.000 0.951 242 K CB 0.604 33.017 32.500 -0.146 0.000 1.040 242 K HN 0.745 nan 8.250 nan 0.000 0.536 243 N N -0.346 118.044 118.700 -0.516 0.000 2.469 243 N HA 0.221 4.960 4.740 -0.000 0.000 0.286 243 N C -1.442 174.005 175.510 -0.106 0.000 1.275 243 N CA -0.852 52.023 53.050 -0.291 0.000 0.790 243 N CB 2.094 40.533 38.487 -0.080 0.000 1.446 243 N HN -0.141 nan 8.380 nan 0.000 0.501 244 S N -0.336 115.454 115.700 0.149 0.000 2.580 244 S HA 0.631 5.101 4.470 -0.000 0.000 0.274 244 S C 0.107 174.761 174.600 0.090 0.000 1.329 244 S CA -0.350 57.968 58.200 0.196 0.000 1.036 244 S CB 0.831 64.148 63.200 0.194 0.000 0.919 244 S HN 0.651 nan 8.310 nan 0.000 0.515 245 G N 0.978 109.826 108.800 0.080 0.000 2.702 245 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 245 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 245 G C -0.966 173.954 174.900 0.033 0.000 1.463 245 G CA -0.624 44.501 45.100 0.042 0.000 0.890 245 G HN 0.776 nan 8.290 nan 0.000 0.534 246 T N -1.458 113.106 114.554 0.017 0.000 2.916 246 T HA 0.829 5.179 4.350 -0.000 0.000 0.292 246 T C -0.744 173.952 174.700 -0.006 0.000 1.055 246 T CA -0.886 61.219 62.100 0.008 0.000 1.009 246 T CB 2.155 71.028 68.868 0.008 0.000 1.118 246 T HN 1.210 nan 8.240 nan 0.000 0.497 247 I N 2.891 123.453 120.570 -0.014 0.000 2.667 247 I HA 0.309 4.479 4.170 -0.000 0.000 0.288 247 I C -1.034 175.066 176.117 -0.029 0.000 1.267 247 I CA -0.854 60.430 61.300 -0.027 0.000 1.055 247 I CB 1.721 39.699 38.000 -0.036 0.000 1.294 247 I HN 0.997 nan 8.210 nan 0.000 0.429 248 N N 5.517 124.198 118.700 -0.032 0.000 2.326 248 N HA -0.027 4.713 4.740 -0.000 0.000 0.239 248 N C 0.588 176.073 175.510 -0.042 0.000 1.301 248 N CA -0.031 53.000 53.050 -0.032 0.000 0.909 248 N CB 0.532 39.001 38.487 -0.030 0.000 1.156 248 N HN 0.747 nan 8.380 nan 0.000 0.462 249 E N -1.031 119.147 120.200 -0.036 0.000 2.209 249 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 249 E C 0.008 176.573 176.600 -0.057 0.000 0.993 249 E CA 1.540 57.918 56.400 -0.038 0.000 0.819 249 E CB -0.001 29.683 29.700 -0.025 0.000 0.745 249 E HN 0.756 nan 8.360 nan 0.000 0.477 250 D N -1.874 118.487 120.400 -0.066 0.000 2.369 250 D HA 0.085 4.725 4.640 -0.000 0.000 0.211 250 D C 1.167 177.391 176.300 -0.128 0.000 1.077 250 D CA 0.603 54.549 54.000 -0.090 0.000 0.842 250 D CB 0.266 41.027 40.800 -0.066 0.000 0.947 250 D HN 0.235 nan 8.370 nan 0.000 0.509 251 G N 0.898 109.629 108.800 -0.115 0.000 2.166 251 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.260 251 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.260 251 G C 1.146 175.988 174.900 -0.097 0.000 0.986 251 G CA 1.218 46.242 45.100 -0.127 0.000 0.683 251 G HN 0.603 nan 8.290 nan 0.000 0.527 252 T N -1.806 112.703 114.554 -0.076 0.000 3.035 252 T HA 0.432 4.782 4.350 -0.000 0.000 0.268 252 T C 0.962 175.637 174.700 -0.042 0.000 1.109 252 T CA 1.141 63.208 62.100 -0.056 0.000 1.119 252 T CB 0.127 68.967 68.868 -0.046 0.000 0.900 252 T HN 0.695 nan 8.240 nan 0.000 0.503 253 I N 1.102 121.648 120.570 -0.040 0.000 2.468 253 I HA 0.388 4.558 4.170 -0.000 0.000 0.285 253 I C -0.923 175.177 176.117 -0.028 0.000 1.039 253 I CA -0.743 60.539 61.300 -0.029 0.000 1.074 253 I CB 2.432 40.419 38.000 -0.022 0.000 1.228 253 I HN -0.092 nan 8.210 nan 0.000 0.436 254 T N 3.729 118.269 114.554 -0.023 0.000 2.861 254 T HA 0.523 4.873 4.350 -0.000 0.000 0.287 254 T C -0.405 174.289 174.700 -0.010 0.000 1.003 254 T CA -0.596 61.492 62.100 -0.019 0.000 0.977 254 T CB 1.880 70.734 68.868 -0.024 0.000 0.996 254 T HN 0.726 nan 8.240 nan 0.000 0.448 255 S N 2.036 117.734 115.700 -0.004 0.000 2.568 255 S HA 0.883 5.353 4.470 -0.000 0.000 0.293 255 S C 0.687 175.293 174.600 0.010 0.000 1.089 255 S CA 0.245 58.447 58.200 0.004 0.000 0.945 255 S CB 1.453 64.657 63.200 0.007 0.000 1.077 255 S HN 1.450 nan 8.310 nan 0.000 0.485 256 G N 1.938 110.746 108.800 0.014 0.000 2.574 256 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.286 256 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.286 256 G C -0.166 174.741 174.900 0.012 0.000 1.212 256 G CA 0.181 45.293 45.100 0.020 0.000 0.979 256 G HN 1.472 nan 8.290 nan 0.000 0.557 257 T N 0.592 115.154 114.554 0.013 0.000 2.770 257 T HA 0.557 4.907 4.350 -0.000 0.000 0.283 257 T C -0.198 174.503 174.700 0.002 0.000 0.988 257 T CA -0.194 61.908 62.100 0.005 0.000 0.957 257 T CB 1.852 70.721 68.868 0.000 0.000 0.930 257 T HN 0.861 nan 8.240 nan 0.000 0.443 258 V N 4.633 124.543 119.914 -0.007 0.000 2.334 258 V HA 0.254 4.374 4.120 -0.000 0.000 0.281 258 V C 0.360 176.436 176.094 -0.030 0.000 1.016 258 V CA -0.857 61.431 62.300 -0.020 0.000 0.832 258 V CB 1.451 33.258 31.823 -0.028 0.000 0.999 258 V HN 0.744 nan 8.190 nan 0.000 0.439 259 V N 6.726 126.618 119.914 -0.037 0.000 2.557 259 V HA 0.109 4.229 4.120 -0.000 0.000 0.301 259 V C 0.663 176.689 176.094 -0.114 0.000 1.026 259 V CA 0.230 62.499 62.300 -0.052 0.000 1.137 259 V CB 0.245 32.040 31.823 -0.046 0.000 0.917 259 V HN 0.733 nan 8.190 nan 0.000 0.484 263 V N 3.007 122.840 119.914 -0.134 0.000 2.407 263 V HA 0.354 4.474 4.120 -0.000 0.000 0.291 263 V C -0.186 175.878 176.094 -0.051 0.000 1.018 263 V CA -0.711 61.543 62.300 -0.077 0.000 0.842 263 V CB 1.681 33.442 31.823 -0.104 0.000 0.996 263 V HN 0.485 nan 8.190 nan 0.000 0.426 264 K N 4.569 124.962 120.400 -0.013 0.000 2.156 264 K HA 0.444 4.764 4.320 -0.000 0.000 0.271 264 K C -0.445 176.164 176.600 0.014 0.000 0.995 264 K CA -0.542 55.740 56.287 -0.008 0.000 0.890 264 K CB 0.882 33.389 32.500 0.011 0.000 1.073 264 K HN 0.706 nan 8.250 nan 0.000 0.454 265 N N 2.716 121.402 118.700 -0.023 0.000 2.430 265 N HA 0.259 4.999 4.740 -0.000 0.000 0.298 265 N C -1.287 174.355 175.510 0.221 0.000 1.130 265 N CA -0.672 52.392 53.050 0.023 0.000 0.894 265 N CB 1.543 39.888 38.487 -0.237 0.000 1.209 265 N HN 0.573 nan 8.380 nan 0.000 0.503 266 N N 0.099 119.000 118.700 0.335 0.000 2.321 266 N HA 0.189 4.929 4.740 -0.000 0.000 0.299 266 N C -0.988 174.705 175.510 0.305 0.000 1.048 266 N CA -0.607 52.636 53.050 0.323 0.000 0.836 266 N CB 1.931 40.536 38.487 0.196 0.000 1.269 266 N HN 0.360 nan 8.380 nan 0.000 0.486 267 E N 0.938 121.133 120.200 -0.009 0.000 2.415 267 E HA -0.014 4.336 4.350 -0.000 0.000 0.262 267 E C -0.271 176.247 176.600 -0.135 0.000 1.038 267 E CA -0.012 56.172 56.400 -0.358 0.000 0.921 267 E CB 0.523 29.990 29.700 -0.389 0.000 0.950 267 E HN 0.548 nan 8.360 nan 0.000 0.438 268 E N 2.263 122.381 120.200 -0.138 0.000 2.266 268 E HA 0.301 4.651 4.350 -0.000 0.000 0.277 268 E C -2.449 174.051 176.600 -0.167 0.000 1.018 268 E CA -2.396 53.943 56.400 -0.102 0.000 0.840 268 E CB 0.550 30.275 29.700 0.042 0.000 1.082 268 E HN 0.084 nan 8.360 nan 0.000 0.395 269 P HA -0.032 nan 4.420 nan 0.000 0.266 269 P C -0.619 176.625 177.300 -0.092 0.000 1.193 269 P CA 0.215 63.174 63.100 -0.235 0.000 0.770 269 P CB 0.664 32.094 31.700 -0.449 0.000 0.836 270 T N -0.107 114.414 114.554 -0.054 0.000 2.930 270 T HA 0.757 5.107 4.350 -0.000 0.000 0.290 270 T C -0.770 173.922 174.700 -0.013 0.000 1.052 270 T CA -0.844 61.243 62.100 -0.022 0.000 1.017 270 T CB 1.237 70.093 68.868 -0.021 0.000 1.137 270 T HN 0.259 nan 8.240 nan 0.000 0.511 271 I N 0.846 121.411 120.570 -0.008 0.000 2.533 271 I HA 0.712 4.882 4.170 -0.000 0.000 0.290 271 I C -2.013 174.112 176.117 0.013 0.000 1.056 271 I CA -0.293 61.006 61.300 -0.002 0.000 1.057 271 I CB 2.096 40.076 38.000 -0.033 0.000 1.240 271 I HN 0.876 nan 8.210 nan 0.000 0.423 272 D N 6.144 126.567 120.400 0.038 0.000 2.863 272 D HA 0.387 5.027 4.640 -0.000 0.000 0.245 272 D C -1.479 174.860 176.300 0.065 0.000 1.211 272 D CA -0.498 53.528 54.000 0.042 0.000 0.888 272 D CB 1.479 42.304 40.800 0.041 0.000 1.483 272 D HN 0.529 nan 8.370 nan 0.000 0.533 273 K N 3.235 123.668 120.400 0.056 0.000 2.292 273 K HA 0.523 4.843 4.320 -0.000 0.000 0.257 273 K C -0.930 175.730 176.600 0.100 0.000 0.940 273 K CA -0.744 55.590 56.287 0.079 0.000 0.811 273 K CB 0.821 33.340 32.500 0.033 0.000 1.120 273 K HN 0.186 nan 8.250 nan 0.000 0.428 274 K N 3.408 123.897 120.400 0.148 0.000 2.480 274 K HA 0.489 4.809 4.320 -0.000 0.000 0.258 274 K C -0.629 176.105 176.600 0.222 0.000 0.990 274 K CA -0.738 55.637 56.287 0.147 0.000 0.857 274 K CB 1.594 34.153 32.500 0.097 0.000 1.384 274 K HN 0.599 nan 8.250 nan 0.000 0.446 275 I N 2.134 122.808 120.570 0.173 0.000 2.359 275 I HA 0.159 4.329 4.170 -0.000 0.000 0.294 275 I C -0.074 176.098 176.117 0.091 0.000 0.987 275 I CA -0.619 60.772 61.300 0.152 0.000 1.225 275 I CB 0.730 38.778 38.000 0.079 0.000 1.366 275 I HN 0.513 nan 8.210 nan 0.000 0.466 276 N N 5.421 124.175 118.700 0.091 0.000 2.699 276 N HA -0.223 4.517 4.740 -0.000 0.000 0.256 276 N C 0.824 176.365 175.510 0.051 0.000 0.993 276 N CA 1.244 54.332 53.050 0.063 0.000 0.759 276 N CB -0.913 37.601 38.487 0.044 0.000 0.906 276 N HN 1.163 nan 8.380 nan 0.000 0.541 277 G N -0.137 108.701 108.800 0.062 0.000 2.900 277 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.223 277 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.223 277 G C 0.647 175.563 174.900 0.028 0.000 1.293 277 G CA 1.022 46.141 45.100 0.031 0.000 0.792 277 G HN 0.710 nan 8.290 nan 0.000 0.527 278 K N -0.517 119.901 120.400 0.031 0.000 2.585 278 K HA 0.554 4.874 4.320 -0.000 0.000 0.210 278 K C 0.395 177.012 176.600 0.028 0.000 1.294 278 K CA -0.587 55.714 56.287 0.024 0.000 1.025 278 K CB 0.579 33.086 32.500 0.012 0.000 1.076 278 K HN 0.302 nan 8.250 nan 0.000 0.613 279 L N 2.414 123.658 121.223 0.035 0.000 2.350 279 L HA 0.250 4.590 4.340 -0.000 0.000 0.275 279 L C 0.800 177.695 176.870 0.042 0.000 1.099 279 L CA 0.529 55.387 54.840 0.029 0.000 0.808 279 L CB 1.299 43.367 42.059 0.016 0.000 1.149 279 L HN 0.289 nan 8.230 nan 0.000 0.442 280 E N 1.507 121.726 120.200 0.031 0.000 2.489 280 E HA 0.300 4.650 4.350 -0.000 0.000 0.204 280 E C -0.147 176.469 176.600 0.027 0.000 1.006 280 E CA -0.037 56.385 56.400 0.037 0.000 0.936 280 E CB 1.122 30.839 29.700 0.027 0.000 1.002 280 E HN 0.660 nan 8.360 nan 0.000 0.488 281 A N 1.214 124.039 122.820 0.008 0.000 2.574 281 A HA 0.653 4.973 4.320 -0.000 0.000 0.297 281 A C -1.923 175.636 177.584 -0.042 0.000 1.062 281 A CA -0.621 51.409 52.037 -0.013 0.000 0.686 281 A CB 1.567 20.562 19.000 -0.009 0.000 1.285 281 A HN 0.066 nan 8.150 nan 0.000 0.403 282 L N 2.192 123.365 121.223 -0.083 0.000 2.611 282 L HA 0.566 4.905 4.340 -0.000 0.000 0.263 282 L C -2.949 173.835 176.870 -0.144 0.000 0.969 282 L CA -1.180 53.588 54.840 -0.121 0.000 0.894 282 L CB 2.091 44.039 42.059 -0.185 0.000 1.229 282 L HN 0.364 nan 8.230 nan 0.000 0.416 283 P HA 0.388 nan 4.420 nan 0.000 0.271 283 P C -0.925 176.292 177.300 -0.139 0.000 1.233 283 P CA 0.358 63.394 63.100 -0.107 0.000 0.764 283 P CB 0.669 32.338 31.700 -0.050 0.000 0.825 284 I N 2.649 123.112 120.570 -0.179 0.000 2.752 284 I HA 0.282 4.452 4.170 -0.000 0.000 0.295 284 I C -0.567 175.449 176.117 -0.169 0.000 1.219 284 I CA -1.000 60.202 61.300 -0.163 0.000 1.030 284 I CB 2.164 40.057 38.000 -0.179 0.000 1.259 284 I HN 0.171 nan 8.210 nan 0.000 0.423 285 N N 6.849 125.465 118.700 -0.139 0.000 2.479 285 N HA 0.248 4.988 4.740 -0.000 0.000 0.257 285 N C -2.514 172.965 175.510 -0.051 0.000 1.232 285 N CA -0.931 52.049 53.050 -0.117 0.000 0.920 285 N CB 0.535 38.983 38.487 -0.065 0.000 1.105 285 N HN 0.330 nan 8.380 nan 0.000 0.444 286 P HA -0.029 nan 4.420 nan 0.000 0.269 286 P C -0.022 177.286 177.300 0.015 0.000 1.217 286 P CA 0.269 63.368 63.100 -0.003 0.000 0.783 286 P CB 0.402 32.100 31.700 -0.004 0.000 0.898 287 L N -1.715 119.525 121.223 0.027 0.000 3.737 287 L HA -0.213 4.127 4.340 -0.000 0.000 0.418 287 L C -0.449 176.435 176.870 0.024 0.000 1.216 287 L CA 0.645 55.498 54.840 0.023 0.000 0.915 287 L CB -2.638 39.429 42.059 0.014 0.000 1.834 287 L HN 0.444 nan 8.230 nan 0.000 0.943 288 T N -0.866 113.714 114.554 0.043 0.000 2.841 288 T HA 0.326 4.676 4.350 -0.000 0.000 0.285 288 T C 0.210 174.957 174.700 0.078 0.000 0.991 288 T CA -0.651 61.476 62.100 0.044 0.000 0.966 288 T CB 1.697 70.585 68.868 0.033 0.000 0.962 288 T HN 0.172 nan 8.240 nan 0.000 0.438 289 N N 2.368 121.085 118.700 0.029 0.000 2.492 289 N HA 0.389 5.129 4.740 -0.000 0.000 0.262 289 N C -0.871 174.669 175.510 0.050 0.000 1.202 289 N CA -0.062 52.976 53.050 -0.020 0.000 0.926 289 N CB 0.397 38.856 38.487 -0.047 0.000 1.078 289 N HN 0.691 nan 8.380 nan 0.000 0.454 290 Y N -0.457 119.776 120.300 -0.112 0.000 2.625 290 Y HA 0.536 5.086 4.550 0.000 0.000 0.338 290 Y C -1.464 174.318 175.900 -0.196 0.000 1.123 290 Y CA -1.444 56.568 58.100 -0.146 0.000 1.046 290 Y CB 1.087 39.438 38.460 -0.181 0.000 1.299 290 Y HN 0.264 nan 8.280 nan 0.000 0.464 291 N N 0.849 119.499 118.700 -0.083 0.000 2.361 291 N HA 0.293 5.033 4.740 -0.000 0.000 0.302 291 N C -1.888 173.581 175.510 -0.068 0.000 1.074 291 N CA -0.695 52.273 53.050 -0.136 0.000 0.850 291 N CB 1.304 39.785 38.487 -0.011 0.000 1.228 291 N HN 0.613 nan 8.380 nan 0.000 0.491 292 Y N 0.397 120.734 120.300 0.063 0.000 2.326 292 Y HA 0.239 4.789 4.550 -0.000 0.000 0.337 292 Y C 0.149 176.114 175.900 0.109 0.000 1.023 292 Y CA -0.415 57.751 58.100 0.109 0.000 1.143 292 Y CB 0.849 39.360 38.460 0.085 0.000 1.183 292 Y HN 0.270 nan 8.280 nan 0.000 0.485 293 D N 5.500 126.091 120.400 0.318 0.000 2.441 293 D HA 0.345 4.985 4.640 -0.000 0.000 0.231 293 D C -0.578 175.888 176.300 0.277 0.000 1.073 293 D CA -0.069 54.126 54.000 0.325 0.000 0.850 293 D CB 1.379 42.337 40.800 0.262 0.000 1.062 293 D HN 0.429 nan 8.370 nan 0.000 0.524 294 I N 2.363 123.105 120.570 0.287 0.000 2.328 294 I HA 0.230 4.400 4.170 -0.000 0.000 0.287 294 I C 0.226 176.528 176.117 0.307 0.000 1.012 294 I CA -0.489 60.948 61.300 0.228 0.000 1.195 294 I CB 1.002 39.101 38.000 0.165 0.000 1.350 294 I HN -0.153 nan 8.210 nan 0.000 0.464 295 K N 4.828 125.367 120.400 0.231 0.000 2.323 295 K HA 0.599 4.919 4.320 -0.000 0.000 0.259 295 K C -0.482 176.222 176.600 0.174 0.000 0.947 295 K CA -0.707 55.717 56.287 0.227 0.000 0.819 295 K CB 2.334 34.909 32.500 0.125 0.000 1.109 295 K HN 0.652 nan 8.250 nan 0.000 0.429 296 T N -0.141 114.549 114.554 0.228 0.000 2.876 296 T HA 0.389 4.739 4.350 -0.000 0.000 0.289 296 T C -0.299 174.492 174.700 0.151 0.000 1.014 296 T CA -0.970 61.218 62.100 0.146 0.000 0.986 296 T CB 1.037 69.957 68.868 0.086 0.000 1.021 296 T HN 0.516 nan 8.240 nan 0.000 0.458 297 L N 3.299 124.564 121.223 0.069 0.000 2.410 297 L HA 0.497 4.837 4.340 -0.000 0.000 0.273 297 L C -0.611 176.285 176.870 0.042 0.000 1.152 297 L CA -0.637 54.222 54.840 0.032 0.000 0.855 297 L CB 0.135 42.177 42.059 -0.028 0.000 1.129 297 L HN 0.674 nan 8.230 nan 0.000 0.463 298 I N 7.421 127.988 120.570 -0.004 0.000 2.307 298 I HA 0.305 4.475 4.170 -0.000 0.000 0.289 298 I C -1.959 174.087 176.117 -0.118 0.000 1.021 298 I CA -2.000 59.236 61.300 -0.107 0.000 1.224 298 I CB 1.102 39.024 38.000 -0.130 0.000 1.376 298 I HN 0.520 nan 8.210 nan 0.000 0.470 299 P HA 0.102 nan 4.420 nan 0.000 0.273 299 P C 0.260 177.529 177.300 -0.051 0.000 1.250 299 P CA -0.265 62.776 63.100 -0.098 0.000 0.793 299 P CB 0.682 32.328 31.700 -0.090 0.000 1.011 300 E N 0.284 120.491 120.200 0.011 0.000 2.347 300 E HA -0.133 4.217 4.350 -0.000 0.000 0.196 300 E C 0.459 177.091 176.600 0.053 0.000 1.008 300 E CA 0.909 57.327 56.400 0.030 0.000 0.852 300 E CB -0.117 29.614 29.700 0.052 0.000 0.783 300 E HN 0.567 nan 8.360 nan 0.000 0.505 301 D N 0.331 120.788 120.400 0.096 0.000 2.463 301 D HA -0.035 4.605 4.640 -0.000 0.000 0.224 301 D C 1.452 177.882 176.300 0.218 0.000 1.174 301 D CA -0.226 53.863 54.000 0.147 0.000 0.829 301 D CB 0.047 40.951 40.800 0.173 0.000 0.993 301 D HN 0.075 nan 8.370 nan 0.000 0.497 302 I N 1.553 122.161 120.570 0.063 0.000 2.264 302 I HA -0.243 3.927 4.170 -0.000 0.000 0.248 302 I C 2.154 178.371 176.117 0.166 0.000 1.111 302 I CA 1.375 62.648 61.300 -0.045 0.000 1.382 302 I CB -0.245 37.629 38.000 -0.210 0.000 1.060 302 I HN -0.036 nan 8.210 nan 0.000 0.418 303 K N 0.524 121.003 120.400 0.131 0.000 2.218 303 K HA -0.234 4.086 4.320 -0.000 0.000 0.205 303 K C 1.513 178.180 176.600 0.111 0.000 1.046 303 K CA 2.089 58.460 56.287 0.140 0.000 0.933 303 K CB -0.162 32.391 32.500 0.088 0.000 0.728 303 K HN 0.555 nan 8.250 nan 0.000 0.454 304 E N -0.838 119.426 120.200 0.107 0.000 2.481 304 E HA 0.024 4.374 4.350 -0.000 0.000 0.198 304 E C -0.516 176.058 176.600 -0.043 0.000 1.027 304 E CA -0.419 55.998 56.400 0.027 0.000 0.900 304 E CB 0.224 29.945 29.700 0.036 0.000 0.993 304 E HN 0.173 nan 8.360 nan 0.000 0.482 305 Y N 1.697 121.853 120.300 -0.241 0.000 2.511 305 Y HA -0.050 4.500 4.550 -0.000 0.000 0.347 305 Y C 1.524 177.002 175.900 -0.703 0.000 1.257 305 Y CA 0.731 58.635 58.100 -0.326 0.000 1.469 305 Y CB 0.630 39.013 38.460 -0.128 0.000 1.353 305 Y HN -0.201 nan 8.280 nan 0.000 0.617 306 K N 0.920 121.125 120.400 -0.325 0.000 2.287 306 K HA 0.165 4.485 4.320 -0.000 0.000 0.199 306 K C -0.332 176.216 176.600 -0.086 0.000 1.061 306 K CA 0.631 56.749 56.287 -0.282 0.000 0.976 306 K CB 0.398 32.825 32.500 -0.120 0.000 0.898 306 K HN 0.442 nan 8.250 nan 0.000 0.492 307 K N 0.191 120.701 120.400 0.184 0.000 2.501 307 K HA 0.296 4.616 4.320 -0.000 0.000 0.252 307 K C -1.887 175.109 176.600 0.659 0.000 0.934 307 K CA -0.736 55.815 56.287 0.439 0.000 0.797 307 K CB 2.316 34.965 32.500 0.248 0.000 1.270 307 K HN -0.120 nan 8.250 nan 0.000 0.431 308 Y N 1.877 122.467 120.300 0.483 0.000 2.294 308 Y HA 0.322 4.872 4.550 -0.000 0.000 0.329 308 Y C -1.791 174.157 175.900 0.079 0.000 1.135 308 Y CA -0.637 57.638 58.100 0.290 0.000 1.213 308 Y CB 1.149 39.760 38.460 0.252 0.000 1.141 308 Y HN 0.280 nan 8.280 nan 0.000 0.446 309 V N 5.928 125.852 119.914 0.017 0.000 2.638 309 V HA 0.592 4.712 4.120 -0.000 0.000 0.306 309 V C -0.998 175.056 176.094 -0.068 0.000 1.052 309 V CA -0.986 61.329 62.300 0.025 0.000 0.885 309 V CB 2.032 33.916 31.823 0.101 0.000 0.999 309 V HN 0.399 nan 8.190 nan 0.000 0.424 310 V N 3.729 123.599 119.914 -0.072 0.000 2.409 310 V HA 0.664 4.784 4.120 -0.000 0.000 0.291 310 V C 0.261 176.392 176.094 0.061 0.000 1.020 310 V CA -0.311 61.958 62.300 -0.052 0.000 0.848 310 V CB 1.911 33.686 31.823 -0.081 0.000 0.990 310 V HN 1.061 nan 8.190 nan 0.000 0.430 311 T N 0.248 114.847 114.554 0.075 0.000 2.932 311 T HA 0.770 5.120 4.350 -0.000 0.000 0.289 311 T C -1.177 173.548 174.700 0.041 0.000 1.039 311 T CA -0.701 61.446 62.100 0.079 0.000 1.024 311 T CB 2.452 71.394 68.868 0.123 0.000 1.090 311 T HN 0.574 nan 8.240 nan 0.000 0.496 312 D N 1.583 121.999 120.400 0.026 0.000 2.591 312 D HA 0.247 4.887 4.640 -0.000 0.000 0.222 312 D C -0.916 175.378 176.300 -0.011 0.000 1.360 312 D CA -0.273 53.720 54.000 -0.011 0.000 0.967 312 D CB 1.743 42.524 40.800 -0.032 0.000 1.456 312 D HN 0.821 nan 8.370 nan 0.000 0.588 313 T N 1.397 115.942 114.554 -0.015 0.000 2.738 313 T HA 0.563 4.913 4.350 -0.000 0.000 0.298 313 T C 0.431 175.119 174.700 -0.020 0.000 0.962 313 T CA -0.719 61.376 62.100 -0.008 0.000 0.972 313 T CB 0.655 69.522 68.868 -0.000 0.000 0.928 313 T HN 0.130 nan 8.240 nan 0.000 0.474 314 L N 3.788 125.010 121.223 -0.003 0.000 2.380 314 L HA 0.261 4.601 4.340 -0.000 0.000 0.273 314 L C 1.030 177.921 176.870 0.034 0.000 1.138 314 L CA -0.043 54.807 54.840 0.017 0.000 0.832 314 L CB 0.313 42.418 42.059 0.077 0.000 1.124 314 L HN 0.743 nan 8.230 nan 0.000 0.454 315 D N 2.135 122.559 120.400 0.041 0.000 2.648 315 D HA -0.191 4.449 4.640 -0.000 0.000 0.229 315 D C 0.883 177.216 176.300 0.053 0.000 1.119 315 D CA 0.266 54.293 54.000 0.045 0.000 0.850 315 D CB 0.647 41.480 40.800 0.056 0.000 1.169 315 D HN 0.482 nan 8.370 nan 0.000 0.489 316 N N 3.067 121.790 118.700 0.038 0.000 2.585 316 N HA -0.115 4.625 4.740 -0.000 0.000 0.188 316 N C 0.903 176.437 175.510 0.041 0.000 1.102 316 N CA 0.451 53.522 53.050 0.035 0.000 0.920 316 N CB -0.010 38.492 38.487 0.024 0.000 0.963 316 N HN 0.425 nan 8.380 nan 0.000 0.447 317 R N -0.371 120.158 120.500 0.048 0.000 2.346 317 R HA 0.211 4.551 4.340 -0.000 0.000 0.225 317 R C -0.188 176.155 176.300 0.071 0.000 0.987 317 R CA 0.207 56.337 56.100 0.051 0.000 1.106 317 R CB 0.159 30.486 30.300 0.046 0.000 1.090 317 R HN 0.126 nan 8.270 nan 0.000 0.502 318 L N -0.496 120.775 121.223 0.080 0.000 2.350 318 L HA 0.551 4.891 4.340 -0.000 0.000 0.260 318 L C -0.743 176.166 176.870 0.065 0.000 1.015 318 L CA -1.317 53.584 54.840 0.102 0.000 0.821 318 L CB 2.573 44.733 42.059 0.167 0.000 1.370 318 L HN -0.268 nan 8.230 nan 0.000 0.416 319 V N 2.523 122.465 119.914 0.046 0.000 2.483 319 V HA 0.391 4.511 4.120 -0.000 0.000 0.297 319 V C 0.096 176.184 176.094 -0.010 0.000 1.027 319 V CA -0.462 61.848 62.300 0.017 0.000 0.855 319 V CB 1.913 33.741 31.823 0.008 0.000 0.995 319 V HN 0.476 nan 8.190 nan 0.000 0.424 320 I N 5.010 125.578 120.570 -0.004 0.000 2.598 320 I HA 0.135 4.305 4.170 -0.000 0.000 0.284 320 I C 0.185 176.280 176.117 -0.037 0.000 1.140 320 I CA 0.009 61.297 61.300 -0.021 0.000 1.420 320 I CB 0.497 38.495 38.000 -0.002 0.000 1.387 320 I HN 0.515 nan 8.210 nan 0.000 0.553 321 Q N 6.051 125.813 119.800 -0.063 0.000 2.398 321 Q HA 0.413 4.753 4.340 -0.000 0.000 0.251 321 Q C 0.619 176.590 176.000 -0.049 0.000 0.999 321 Q CA 0.024 55.791 55.803 -0.059 0.000 0.874 321 Q CB 1.374 30.062 28.738 -0.083 0.000 1.215 321 Q HN 0.965 nan 8.270 nan 0.000 0.470 322 G N 3.259 112.038 108.800 -0.034 0.000 2.539 322 G HA2 -0.314 3.646 3.960 -0.000 0.000 0.256 322 G HA3 -0.314 3.646 3.960 -0.000 0.000 0.256 322 G C -0.533 174.351 174.900 -0.027 0.000 1.233 322 G CA -0.040 45.042 45.100 -0.029 0.000 0.936 322 G HN 0.553 nan 8.290 nan 0.000 0.571 323 K N 1.327 121.710 120.400 -0.028 0.000 2.394 323 K HA 0.580 4.900 4.320 -0.000 0.000 0.260 323 K C -2.408 174.171 176.600 -0.034 0.000 0.967 323 K CA -1.747 54.525 56.287 -0.026 0.000 0.855 323 K CB 1.466 33.952 32.500 -0.023 0.000 1.101 323 K HN 0.315 nan 8.250 nan 0.000 0.433 324 P HA -0.029 nan 4.420 nan 0.000 0.266 324 P C -0.793 176.469 177.300 -0.064 0.000 1.186 324 P CA 0.290 63.365 63.100 -0.042 0.000 0.767 324 P CB 0.448 32.137 31.700 -0.020 0.000 0.820 325 I N 1.393 121.903 120.570 -0.102 0.000 2.569 325 I HA 0.329 4.499 4.170 -0.000 0.000 0.296 325 I C -0.456 175.531 176.117 -0.217 0.000 1.028 325 I CA -1.122 60.100 61.300 -0.130 0.000 1.082 325 I CB 2.202 40.136 38.000 -0.109 0.000 1.264 325 I HN -0.052 nan 8.210 nan 0.000 0.429 326 V N 5.977 125.757 119.914 -0.223 0.000 2.417 326 V HA 0.375 4.495 4.120 -0.000 0.000 0.291 326 V C -0.198 175.713 176.094 -0.305 0.000 1.024 326 V CA -0.718 61.370 62.300 -0.354 0.000 0.861 326 V CB 1.718 33.303 31.823 -0.396 0.000 0.985 326 V HN 0.632 nan 8.190 nan 0.000 0.436 327 K N 5.363 125.582 120.400 -0.302 0.000 2.292 327 K HA 0.623 4.943 4.320 -0.000 0.000 0.257 327 K C -1.244 175.253 176.600 -0.172 0.000 0.940 327 K CA -0.750 55.449 56.287 -0.148 0.000 0.811 327 K CB 2.228 34.746 32.500 0.029 0.000 1.120 327 K HN 0.408 nan 8.250 nan 0.000 0.428 328 I N 3.282 123.767 120.570 -0.141 0.000 2.328 328 I HA 0.089 4.259 4.170 -0.000 0.000 0.287 328 I C -0.251 175.834 176.117 -0.054 0.000 1.012 328 I CA -0.210 61.024 61.300 -0.109 0.000 1.195 328 I CB 0.952 38.884 38.000 -0.114 0.000 1.350 328 I HN 0.724 nan 8.210 nan 0.000 0.464 329 D N 5.508 125.891 120.400 -0.029 0.000 2.811 329 D HA -0.194 4.446 4.640 -0.000 0.000 0.231 329 D C 1.299 177.586 176.300 -0.022 0.000 1.157 329 D CA 1.695 55.682 54.000 -0.021 0.000 0.716 329 D CB -0.917 39.869 40.800 -0.023 0.000 1.077 329 D HN 1.119 nan 8.370 nan 0.000 0.428 330 G N -1.888 106.902 108.800 -0.015 0.000 2.195 330 G HA2 -0.090 3.870 3.960 -0.000 0.000 0.246 330 G HA3 -0.090 3.870 3.960 -0.000 0.000 0.246 330 G C 0.396 175.289 174.900 -0.011 0.000 0.984 330 G CA 0.447 45.542 45.100 -0.008 0.000 0.633 330 G HN 1.268 nan 8.290 nan 0.000 0.525 331 A N 0.290 123.093 122.820 -0.027 0.000 2.276 331 A HA 0.718 5.038 4.320 -0.000 0.000 0.316 331 A C 0.200 177.752 177.584 -0.054 0.000 1.229 331 A CA 0.230 52.246 52.037 -0.035 0.000 0.851 331 A CB 0.761 19.740 19.000 -0.035 0.000 1.165 331 A HN 0.537 nan 8.150 nan 0.000 0.513 332 E N 1.482 121.652 120.200 -0.051 0.000 2.384 332 E HA 0.351 4.701 4.350 -0.000 0.000 0.266 332 E C -0.290 176.266 176.600 -0.073 0.000 1.012 332 E CA -0.201 56.158 56.400 -0.070 0.000 0.901 332 E CB 0.607 30.273 29.700 -0.056 0.000 0.967 332 E HN 0.609 nan 8.360 nan 0.000 0.435 333 V N 1.889 121.746 119.914 -0.095 0.000 2.715 333 V HA 0.395 4.515 4.120 -0.000 0.000 0.310 333 V C 0.167 176.219 176.094 -0.070 0.000 1.054 333 V CA -1.110 61.140 62.300 -0.084 0.000 0.928 333 V CB 1.569 33.329 31.823 -0.105 0.000 1.007 333 V HN 0.795 nan 8.190 nan 0.000 0.437 334 N N 1.911 120.579 118.700 -0.053 0.000 2.340 334 N HA 0.175 4.915 4.740 -0.000 0.000 0.236 334 N C 1.386 176.872 175.510 -0.041 0.000 1.296 334 N CA 0.270 53.295 53.050 -0.041 0.000 0.896 334 N CB 1.404 39.872 38.487 -0.032 0.000 1.127 334 N HN 1.013 nan 8.380 nan 0.000 0.442 335 A N 2.220 125.022 122.820 -0.031 0.000 2.125 335 A HA -0.166 4.154 4.320 -0.000 0.000 0.219 335 A C 1.666 179.237 177.584 -0.021 0.000 1.156 335 A CA 1.063 53.086 52.037 -0.023 0.000 0.671 335 A CB -0.380 18.611 19.000 -0.016 0.000 0.794 335 A HN 0.746 nan 8.150 nan 0.000 0.459 336 N N 0.131 118.817 118.700 -0.023 0.000 2.039 336 N HA -0.144 4.596 4.740 -0.000 0.000 0.193 336 N C 1.910 177.400 175.510 -0.034 0.000 1.044 336 N CA 1.753 54.791 53.050 -0.021 0.000 0.847 336 N CB -1.004 37.472 38.487 -0.017 0.000 1.030 336 N HN 0.378 nan 8.380 nan 0.000 0.422 337 V N 0.385 120.271 119.914 -0.046 0.000 2.307 337 V HA -0.012 4.108 4.120 -0.000 0.000 0.245 337 V C 0.483 176.526 176.094 -0.086 0.000 1.045 337 V CA 1.232 63.489 62.300 -0.072 0.000 1.024 337 V CB 0.005 31.784 31.823 -0.073 0.000 0.651 337 V HN 0.003 nan 8.190 nan 0.000 0.449 338 V N 1.510 121.391 119.914 -0.056 0.000 2.577 338 V HA 0.437 4.557 4.120 -0.000 0.000 0.303 338 V C -0.501 175.591 176.094 -0.004 0.000 1.042 338 V CA -0.613 61.676 62.300 -0.017 0.000 0.872 338 V CB 1.571 33.398 31.823 0.007 0.000 0.998 338 V HN 0.594 nan 8.190 nan 0.000 0.423 339 E N 3.992 124.204 120.200 0.020 0.000 2.134 339 E HA 0.496 4.846 4.350 -0.000 0.000 0.278 339 E C -1.320 175.302 176.600 0.037 0.000 0.959 339 E CA -0.520 55.891 56.400 0.019 0.000 0.783 339 E CB 1.806 31.517 29.700 0.018 0.000 1.095 339 E HN 0.483 nan 8.360 nan 0.000 0.399 340 V N 4.366 124.292 119.914 0.020 0.000 2.353 340 V HA 0.384 4.504 4.120 -0.000 0.000 0.264 340 V C 0.439 176.545 176.094 0.020 0.000 1.049 340 V CA -0.265 62.050 62.300 0.025 0.000 0.896 340 V CB 0.306 32.130 31.823 0.001 0.000 1.025 340 V HN 0.756 nan 8.190 nan 0.000 0.475 341 A N 5.866 128.703 122.820 0.029 0.000 2.269 341 A HA 0.933 5.253 4.320 -0.000 0.000 0.319 341 A C -0.497 177.098 177.584 0.018 0.000 1.110 341 A CA -0.639 51.410 52.037 0.021 0.000 0.847 341 A CB 1.100 20.113 19.000 0.022 0.000 1.161 341 A HN 0.897 nan 8.150 nan 0.000 0.497 342 I N 0.663 121.240 120.570 0.012 0.000 2.675 342 I HA 0.310 4.480 4.170 -0.000 0.000 0.284 342 I C -1.461 174.660 176.117 0.008 0.000 1.285 342 I CA -0.103 61.203 61.300 0.011 0.000 1.079 342 I CB 1.305 39.309 38.000 0.007 0.000 1.318 342 I HN 0.871 nan 8.210 nan 0.000 0.439 343 E N 6.512 126.716 120.200 0.008 0.000 2.316 343 E HA 0.639 4.989 4.350 -0.000 0.000 0.254 343 E C 0.219 176.823 176.600 0.006 0.000 0.902 343 E CA -0.405 55.999 56.400 0.006 0.000 0.801 343 E CB 1.702 31.404 29.700 0.004 0.000 1.270 343 E HN 0.912 nan 8.360 nan 0.000 0.414 344 G N 3.509 112.313 108.800 0.006 0.000 2.536 344 G HA2 -0.365 3.595 3.960 -0.000 0.000 0.280 344 G HA3 -0.365 3.595 3.960 -0.000 0.000 0.280 344 G C 0.613 175.520 174.900 0.011 0.000 1.152 344 G CA 0.310 45.414 45.100 0.008 0.000 0.970 344 G HN 0.507 nan 8.290 nan 0.000 0.549 345 Q N 0.608 120.416 119.800 0.013 0.000 2.360 345 Q HA 0.145 4.485 4.340 -0.000 0.000 0.202 345 Q C 1.152 177.161 176.000 0.015 0.000 0.915 345 Q CA 0.810 56.623 55.803 0.017 0.000 0.943 345 Q CB 0.470 29.220 28.738 0.020 0.000 1.064 345 Q HN 0.534 nan 8.270 nan 0.000 0.511 346 K N 1.053 121.460 120.400 0.012 0.000 2.284 346 K HA 0.265 4.585 4.320 -0.000 0.000 0.287 346 K C -0.964 175.646 176.600 0.016 0.000 1.081 346 K CA -0.124 56.170 56.287 0.012 0.000 0.910 346 K CB 0.753 33.257 32.500 0.008 0.000 1.088 346 K HN -0.262 nan 8.250 nan 0.000 0.478 347 V N 4.385 124.311 119.914 0.020 0.000 2.427 347 V HA 0.411 4.531 4.120 -0.000 0.000 0.286 347 V C -0.434 175.684 176.094 0.039 0.000 1.034 347 V CA -0.580 61.736 62.300 0.028 0.000 0.893 347 V CB 1.766 33.607 31.823 0.030 0.000 0.982 347 V HN 0.876 nan 8.190 nan 0.000 0.452 348 T N 4.143 118.724 114.554 0.044 0.000 2.937 348 T HA 0.671 5.021 4.350 -0.000 0.000 0.297 348 T C -0.358 174.390 174.700 0.080 0.000 0.991 348 T CA -0.322 61.813 62.100 0.058 0.000 0.990 348 T CB 1.547 70.439 68.868 0.039 0.000 0.991 348 T HN 0.871 nan 8.240 nan 0.000 0.440 349 A N 3.004 125.899 122.820 0.125 0.000 2.273 349 A HA 0.765 5.085 4.320 -0.000 0.000 0.315 349 A C 0.315 178.013 177.584 0.190 0.000 1.256 349 A CA -0.821 51.328 52.037 0.187 0.000 0.851 349 A CB 0.431 19.628 19.000 0.328 0.000 1.172 349 A HN 0.791 nan 8.150 nan 0.000 0.508 350 T N -0.025 114.615 114.554 0.144 0.000 2.812 350 T HA 0.548 4.898 4.350 -0.000 0.000 0.282 350 T C -0.307 174.439 174.700 0.076 0.000 0.990 350 T CA -0.610 61.560 62.100 0.115 0.000 0.960 350 T CB 0.967 69.887 68.868 0.086 0.000 0.948 350 T HN 0.459 nan 8.240 nan 0.000 0.438 351 V N 4.672 124.604 119.914 0.030 0.000 2.540 351 V HA 0.146 4.266 4.120 -0.000 0.000 0.297 351 V C 1.207 177.093 176.094 -0.346 0.000 1.024 351 V CA 0.252 62.409 62.300 -0.238 0.000 1.105 351 V CB 0.423 31.894 31.823 -0.587 0.000 0.938 351 V HN 0.962 nan 8.190 nan 0.000 0.482 352 K N 1.909 122.145 120.400 -0.273 0.000 2.387 352 K HA 0.156 4.476 4.320 -0.000 0.000 0.197 352 K C 0.100 176.626 176.600 -0.122 0.000 1.127 352 K CA -0.050 56.158 56.287 -0.131 0.000 0.950 352 K CB 0.524 33.001 32.500 -0.038 0.000 1.017 352 K HN 0.597 nan 8.250 nan 0.000 0.519 353 D N 0.189 120.479 120.400 -0.183 0.000 2.472 353 D HA 0.161 4.801 4.640 -0.000 0.000 0.234 353 D C 0.120 176.342 176.300 -0.131 0.000 1.088 353 D CA -0.475 53.478 54.000 -0.077 0.000 0.882 353 D CB 0.333 41.111 40.800 -0.035 0.000 1.037 353 D HN -0.119 nan 8.370 nan 0.000 0.520 354 F N 0.753 120.717 119.950 0.024 0.000 2.407 354 F HA -0.090 4.437 4.527 -0.000 0.000 0.299 354 F C 2.668 178.466 175.800 -0.002 0.000 1.097 354 F CA 1.073 59.078 58.000 0.009 0.000 1.422 354 F CB -0.055 38.972 39.000 0.045 0.000 1.067 354 F HN 0.366 nan 8.300 nan 0.000 0.539 355 T N -2.308 112.342 114.554 0.160 0.000 2.904 355 T HA -0.043 4.307 4.350 -0.000 0.000 0.267 355 T C 1.142 175.867 174.700 0.042 0.000 1.059 355 T CA 0.449 62.605 62.100 0.093 0.000 1.137 355 T CB -0.204 68.710 68.868 0.076 0.000 0.879 355 T HN 0.039 nan 8.240 nan 0.000 0.467 359 G N 2.466 111.261 108.800 -0.007 0.000 2.213 359 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.236 359 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.236 359 G C 0.119 175.009 174.900 -0.017 0.000 0.991 359 G CA 0.253 45.348 45.100 -0.008 0.000 0.629 359 G HN 0.527 nan 8.290 nan 0.000 0.517 360 K N 0.398 120.780 120.400 -0.029 0.000 2.098 360 K HA 0.635 4.955 4.320 -0.000 0.000 0.257 360 K C 1.010 177.588 176.600 -0.036 0.000 0.999 360 K CA -0.283 55.984 56.287 -0.034 0.000 0.924 360 K CB 1.180 33.653 32.500 -0.044 0.000 1.028 360 K HN 0.344 nan 8.250 nan 0.000 0.466 361 K N 0.231 120.617 120.400 -0.024 0.000 2.502 361 K HA 0.103 4.423 4.320 -0.000 0.000 0.211 361 K C -0.100 176.503 176.600 0.006 0.000 1.259 361 K CA 0.061 56.337 56.287 -0.017 0.000 0.983 361 K CB 1.320 33.812 32.500 -0.013 0.000 1.054 361 K HN 0.537 nan 8.250 nan 0.000 0.572 362 E N 0.860 121.073 120.200 0.022 0.000 2.241 362 E HA 0.200 4.550 4.350 -0.000 0.000 0.263 362 E C -1.791 174.882 176.600 0.121 0.000 0.882 362 E CA -0.617 55.824 56.400 0.069 0.000 0.769 362 E CB 1.268 30.991 29.700 0.037 0.000 1.185 362 E HN -0.099 nan 8.360 nan 0.000 0.415 363 F N 4.888 124.862 119.950 0.040 0.000 2.385 363 F HA 0.314 4.841 4.527 -0.000 0.000 0.360 363 F C -0.914 174.971 175.800 0.141 0.000 1.122 363 F CA -0.529 57.513 58.000 0.069 0.000 1.090 363 F CB 0.664 39.733 39.000 0.115 0.000 1.150 363 F HN 0.515 nan 8.300 nan 0.000 0.472 364 H N 6.884 125.832 119.070 -0.202 0.000 2.762 364 H HA 0.461 5.017 4.556 -0.000 0.000 0.310 364 H C -1.911 173.325 175.328 -0.154 0.000 1.004 364 H CA -0.923 55.083 56.048 -0.072 0.000 1.267 364 H CB 1.171 30.898 29.762 -0.059 0.000 1.437 364 H HN 0.698 nan 8.280 nan 0.000 0.498 365 L N 4.542 125.656 121.223 -0.183 0.000 2.272 365 L HA 0.411 4.751 4.340 -0.000 0.000 0.289 365 L C -0.622 176.073 176.870 -0.292 0.000 1.032 365 L CA -0.149 54.560 54.840 -0.219 0.000 0.810 365 L CB 1.351 43.483 42.059 0.121 0.000 1.205 365 L HN 0.799 nan 8.230 nan 0.000 0.422 366 Q N 5.492 125.073 119.800 -0.364 0.000 2.348 366 Q HA 0.549 4.889 4.340 -0.000 0.000 0.265 366 Q C -1.516 174.447 176.000 -0.062 0.000 0.998 366 Q CA -0.466 55.227 55.803 -0.185 0.000 0.831 366 Q CB 1.199 29.809 28.738 -0.213 0.000 1.251 366 Q HN 0.767 nan 8.270 nan 0.000 0.456 367 I N 3.999 124.587 120.570 0.029 0.000 2.362 367 I HA 0.338 4.508 4.170 -0.000 0.000 0.289 367 I C -0.281 175.820 176.117 -0.027 0.000 0.994 367 I CA -0.743 60.577 61.300 0.034 0.000 1.158 367 I CB 1.614 39.682 38.000 0.114 0.000 1.315 367 I HN 0.453 nan 8.210 nan 0.000 0.451 368 K N 4.865 125.206 120.400 -0.098 0.000 2.205 368 K HA 0.502 4.822 4.320 -0.000 0.000 0.279 368 K C -0.530 175.893 176.600 -0.294 0.000 1.027 368 K CA -0.097 56.062 56.287 -0.213 0.000 0.932 368 K CB 1.248 33.658 32.500 -0.149 0.000 1.032 368 K HN 0.622 nan 8.250 nan 0.000 0.466 369 S N 2.720 118.056 115.700 -0.608 0.000 2.627 369 S HA 0.411 4.881 4.470 -0.000 0.000 0.283 369 S C -1.753 172.501 174.600 -0.576 0.000 1.127 369 S CA -0.728 57.107 58.200 -0.609 0.000 0.863 369 S CB 1.589 64.379 63.200 -0.683 0.000 1.121 369 S HN 0.715 nan 8.310 nan 0.000 0.479 370 Q N 1.251 120.947 119.800 -0.174 0.000 2.359 370 Q HA 0.492 4.832 4.340 -0.000 0.000 0.274 370 Q C -1.511 174.579 176.000 0.150 0.000 1.074 370 Q CA -0.865 54.963 55.803 0.041 0.000 0.810 370 Q CB 2.329 31.070 28.738 0.005 0.000 1.342 370 Q HN 0.542 nan 8.270 nan 0.000 0.427 371 V N 2.696 122.724 119.914 0.191 0.000 2.488 371 V HA 0.166 4.286 4.120 -0.000 0.000 0.277 371 V C 0.279 176.411 176.094 0.063 0.000 1.046 371 V CA -0.327 62.045 62.300 0.120 0.000 0.986 371 V CB 0.695 32.559 31.823 0.068 0.000 0.989 371 V HN 0.611 nan 8.190 nan 0.000 0.475 372 K N 2.974 123.406 120.400 0.053 0.000 2.380 372 K HA 0.145 4.465 4.320 -0.000 0.000 0.267 372 K C 0.279 176.892 176.600 0.022 0.000 0.990 372 K CA -0.069 56.238 56.287 0.033 0.000 0.946 372 K CB 0.635 33.154 32.500 0.031 0.000 0.937 372 K HN 0.699 nan 8.250 nan 0.000 0.491 373 E N -0.326 119.883 120.200 0.015 0.000 2.313 373 E HA 0.159 4.509 4.350 -0.000 0.000 0.276 373 E C 0.381 176.987 176.600 0.010 0.000 1.031 373 E CA 0.504 56.909 56.400 0.009 0.000 0.857 373 E CB 0.739 30.442 29.700 0.006 0.000 1.040 373 E HN 0.760 nan 8.360 nan 0.000 0.408 374 G N 2.246 111.051 108.800 0.009 0.000 2.175 374 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.182 374 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.182 374 G C -0.034 174.874 174.900 0.013 0.000 1.003 374 G CA -0.042 45.066 45.100 0.012 0.000 0.666 374 G HN 0.685 nan 8.290 nan 0.000 0.506 375 V N -0.974 118.947 119.914 0.012 0.000 2.465 375 V HA 0.770 4.890 4.120 -0.000 0.000 0.279 375 V C -1.535 174.564 176.094 0.010 0.000 1.045 375 V CA -2.510 59.797 62.300 0.012 0.000 0.938 375 V CB 0.955 32.785 31.823 0.013 0.000 0.986 375 V HN 0.049 nan 8.190 nan 0.000 0.467 376 P HA 0.047 nan 4.420 nan 0.000 0.263 376 P C 0.185 177.492 177.300 0.011 0.000 1.175 376 P CA 0.585 63.694 63.100 0.015 0.000 0.761 376 P CB 0.347 32.056 31.700 0.015 0.000 0.794 377 S N 2.344 118.055 115.700 0.018 0.000 2.549 377 S HA 0.362 4.832 4.470 -0.000 0.000 0.286 377 S C 1.545 176.156 174.600 0.018 0.000 1.314 377 S CA 0.877 59.087 58.200 0.017 0.000 1.062 377 S CB -0.739 62.489 63.200 0.047 0.000 0.865 377 S HN 0.886 nan 8.310 nan 0.000 0.498 378 G N 2.858 111.662 108.800 0.007 0.000 2.225 378 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.254 378 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.254 378 G C 0.197 175.099 174.900 0.003 0.000 0.988 378 G CA 0.293 45.399 45.100 0.010 0.000 0.625 378 G HN 1.751 nan 8.290 nan 0.000 0.527 379 S N 0.521 116.222 115.700 0.002 0.000 2.533 379 S HA 0.484 4.954 4.470 -0.000 0.000 0.282 379 S C -0.019 174.580 174.600 -0.002 0.000 1.304 379 S CA -0.028 58.173 58.200 0.003 0.000 1.063 379 S CB 1.513 64.716 63.200 0.006 0.000 0.881 379 S HN 0.452 nan 8.310 nan 0.000 0.493 380 E N 1.949 122.151 120.200 0.002 0.000 2.089 380 E HA 0.270 4.620 4.350 -0.000 0.000 0.284 380 E C -0.920 175.686 176.600 0.011 0.000 1.023 380 E CA -0.425 55.975 56.400 0.001 0.000 0.819 380 E CB 0.550 30.252 29.700 0.003 0.000 1.076 380 E HN 0.561 nan 8.360 nan 0.000 0.396 381 I N 4.788 125.367 120.570 0.015 0.000 2.291 381 I HA 0.094 4.264 4.170 -0.000 0.000 0.292 381 I C 0.010 176.158 176.117 0.052 0.000 1.064 381 I CA 0.074 61.396 61.300 0.038 0.000 1.269 381 I CB 0.159 38.194 38.000 0.058 0.000 1.418 381 I HN 0.331 nan 8.210 nan 0.000 0.485 382 L N 5.563 126.808 121.223 0.037 0.000 2.418 382 L HA 0.375 4.715 4.340 -0.000 0.000 0.265 382 L C 0.131 177.011 176.870 0.017 0.000 1.143 382 L CA -0.338 54.520 54.840 0.029 0.000 0.809 382 L CB 0.806 42.872 42.059 0.012 0.000 1.124 382 L HN 0.594 nan 8.230 nan 0.000 0.456 383 N N -0.134 118.555 118.700 -0.018 0.000 2.235 383 N HA 0.569 5.309 4.740 -0.000 0.000 0.293 383 N C -1.230 174.206 175.510 -0.122 0.000 1.083 383 N CA -0.425 52.546 53.050 -0.132 0.000 0.801 383 N CB 2.021 40.269 38.487 -0.398 0.000 1.559 383 N HN 0.664 nan 8.380 nan 0.000 0.472 384 T N -0.333 114.145 114.554 -0.126 0.000 2.896 384 T HA 0.890 5.240 4.350 -0.000 0.000 0.297 384 T C -0.983 173.657 174.700 -0.100 0.000 1.108 384 T CA -0.856 61.189 62.100 -0.093 0.000 1.004 384 T CB 1.451 70.286 68.868 -0.054 0.000 1.159 384 T HN 0.549 nan 8.240 nan 0.000 0.499 385 A N 1.649 124.425 122.820 -0.074 0.000 2.384 385 A HA 0.887 5.207 4.320 -0.000 0.000 0.312 385 A C -0.650 176.897 177.584 -0.061 0.000 1.113 385 A CA -1.001 51.002 52.037 -0.056 0.000 0.779 385 A CB 1.367 20.348 19.000 -0.032 0.000 1.307 385 A HN 0.858 nan 8.150 nan 0.000 0.436 386 K N 0.650 121.007 120.400 -0.072 0.000 2.426 386 K HA 0.580 4.900 4.320 -0.000 0.000 0.251 386 K C -1.550 174.905 176.600 -0.243 0.000 0.941 386 K CA -0.414 55.771 56.287 -0.171 0.000 0.808 386 K CB 2.729 35.114 32.500 -0.192 0.000 1.265 386 K HN 0.645 nan 8.250 nan 0.000 0.432 387 I N 2.596 122.962 120.570 -0.339 0.000 2.378 387 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 387 I C -1.296 174.546 176.117 -0.458 0.000 0.992 387 I CA -0.670 60.434 61.300 -0.326 0.000 1.154 387 I CB 0.857 38.712 38.000 -0.243 0.000 1.315 387 I HN 0.681 nan 8.210 nan 0.000 0.448 388 H N 7.218 126.220 119.070 -0.114 0.000 2.495 388 H HA 0.619 5.175 4.556 -0.000 0.000 0.348 388 H C -1.071 174.242 175.328 -0.024 0.000 1.113 388 H CA -0.338 55.639 56.048 -0.119 0.000 1.195 388 H CB 1.545 31.251 29.762 -0.093 0.000 1.521 388 H HN 0.482 nan 8.280 nan 0.000 0.509 389 F N -1.119 118.852 119.950 0.036 0.000 2.668 389 F HA 0.751 5.277 4.527 -0.000 0.000 0.309 389 F C -1.367 174.488 175.800 0.092 0.000 1.117 389 F CA -0.868 57.194 58.000 0.103 0.000 0.951 389 F CB 1.659 40.750 39.000 0.152 0.000 1.323 389 F HN 0.348 nan 8.300 nan 0.000 0.451 390 T N 2.421 117.176 114.554 0.334 0.000 2.928 390 T HA 0.360 4.710 4.350 -0.000 0.000 0.296 390 T C -0.778 173.873 174.700 -0.082 0.000 1.000 390 T CA -0.886 61.268 62.100 0.091 0.000 0.989 390 T CB 1.286 70.163 68.868 0.015 0.000 1.005 390 T HN 0.898 nan 8.240 nan 0.000 0.442 391 N N 2.023 120.548 118.700 -0.291 0.000 2.495 391 N HA 0.263 5.003 4.740 -0.000 0.000 0.294 391 N C 1.283 176.588 175.510 -0.343 0.000 1.276 391 N CA -0.967 51.650 53.050 -0.721 0.000 0.973 391 N CB 0.618 38.618 38.487 -0.812 0.000 1.143 391 N HN 0.613 nan 8.380 nan 0.000 0.589 392 K N -0.999 119.227 120.400 -0.291 0.000 2.152 392 K HA -0.064 4.256 4.320 -0.000 0.000 0.206 392 K C 0.119 176.658 176.600 -0.101 0.000 1.048 392 K CA 1.301 57.497 56.287 -0.151 0.000 0.933 392 K CB -0.372 32.072 32.500 -0.095 0.000 0.721 392 K HN 0.328 nan 8.250 nan 0.000 0.447 393 N N 1.520 120.163 118.700 -0.095 0.000 2.362 393 N HA -0.019 4.721 4.740 -0.000 0.000 0.204 393 N C -0.742 174.733 175.510 -0.057 0.000 1.166 393 N CA 0.347 53.362 53.050 -0.057 0.000 0.831 393 N CB 0.161 38.628 38.487 -0.034 0.000 1.008 393 N HN 0.182 nan 8.380 nan 0.000 0.472 394 D N -0.609 119.746 120.400 -0.075 0.000 2.911 394 D HA -0.147 4.493 4.640 -0.000 0.000 0.227 394 D C -0.613 175.654 176.300 -0.055 0.000 1.164 394 D CA 0.473 54.436 54.000 -0.063 0.000 0.782 394 D CB -1.365 39.406 40.800 -0.049 0.000 1.094 394 D HN 0.028 nan 8.370 nan 0.000 0.425 395 V N 1.256 121.139 119.914 -0.051 0.000 2.508 395 V HA 0.208 4.328 4.120 -0.000 0.000 0.281 395 V C 1.113 177.174 176.094 -0.055 0.000 1.041 395 V CA -0.076 62.206 62.300 -0.030 0.000 1.016 395 V CB 1.242 33.076 31.823 0.018 0.000 0.984 395 V HN 0.043 nan 8.190 nan 0.000 0.478 396 I N 4.506 125.005 120.570 -0.119 0.000 2.339 396 I HA 0.595 4.765 4.170 -0.000 0.000 0.290 396 I C 0.718 176.572 176.117 -0.438 0.000 0.994 396 I CA -0.105 61.050 61.300 -0.242 0.000 1.191 396 I CB 1.637 39.542 38.000 -0.159 0.000 1.343 396 I HN 0.697 nan 8.210 nan 0.000 0.458 397 G N 4.338 112.520 108.800 -1.030 0.000 2.448 397 G HA2 0.606 4.566 3.960 -0.000 0.000 0.324 397 G HA3 0.606 4.566 3.960 -0.000 0.000 0.324 397 G C -1.254 173.162 174.900 -0.806 0.000 1.203 397 G CA -0.307 44.066 45.100 -1.212 0.000 0.954 397 G HN 0.651 nan 8.290 nan 0.000 0.480 398 E N 1.276 121.231 120.200 -0.408 0.000 2.361 398 E HA 0.335 4.685 4.350 -0.000 0.000 0.270 398 E C -0.984 175.489 176.600 -0.213 0.000 0.911 398 E CA -0.551 55.665 56.400 -0.306 0.000 0.818 398 E CB 1.023 30.630 29.700 -0.155 0.000 1.332 398 E HN 0.359 nan 8.360 nan 0.000 0.402 399 K N 2.570 122.848 120.400 -0.204 0.000 2.259 399 K HA 0.378 4.698 4.320 -0.000 0.000 0.249 399 K C -0.867 175.647 176.600 -0.142 0.000 0.942 399 K CA -0.832 55.385 56.287 -0.116 0.000 0.816 399 K CB 2.355 34.833 32.500 -0.036 0.000 1.155 399 K HN 0.402 nan 8.250 nan 0.000 0.428 400 E N 1.319 121.464 120.200 -0.091 0.000 2.212 400 E HA 0.216 4.566 4.350 -0.000 0.000 0.268 400 E C -0.725 175.846 176.600 -0.049 0.000 0.902 400 E CA -0.650 55.703 56.400 -0.078 0.000 0.779 400 E CB 1.502 31.164 29.700 -0.062 0.000 1.172 400 E HN 0.649 nan 8.360 nan 0.000 0.409 401 S N 3.190 118.865 115.700 -0.042 0.000 2.608 401 S HA 0.215 4.685 4.470 -0.000 0.000 0.261 401 S C 0.132 174.721 174.600 -0.018 0.000 1.314 401 S CA -0.588 57.599 58.200 -0.023 0.000 0.992 401 S CB 0.716 63.907 63.200 -0.015 0.000 0.935 401 S HN 0.468 nan 8.310 nan 0.000 0.564 402 K N 1.389 121.785 120.400 -0.006 0.000 2.258 402 K HA 0.307 4.627 4.320 -0.000 0.000 0.264 402 K C -2.510 174.088 176.600 -0.002 0.000 1.007 402 K CA -1.509 54.777 56.287 -0.003 0.000 0.941 402 K CB -0.139 32.364 32.500 0.005 0.000 0.966 402 K HN 0.449 nan 8.250 nan 0.000 0.480 403 P HA -0.017 nan 4.420 nan 0.000 0.271 403 P C -0.969 176.341 177.300 0.016 0.000 1.216 403 P CA -0.372 62.727 63.100 -0.002 0.000 0.776 403 P CB 0.692 32.392 31.700 -0.000 0.000 0.881 404 V N 1.002 120.932 119.914 0.028 0.000 2.864 404 V HA 0.761 4.881 4.120 -0.000 0.000 0.314 404 V C -0.675 175.468 176.094 0.081 0.000 1.073 404 V CA -1.090 61.250 62.300 0.068 0.000 0.956 404 V CB 2.212 34.111 31.823 0.127 0.000 1.023 404 V HN 0.359 nan 8.190 nan 0.000 0.435 405 V N 4.504 124.456 119.914 0.064 0.000 2.588 405 V HA 0.801 4.921 4.120 -0.000 0.000 0.304 405 V C -0.409 175.676 176.094 -0.014 0.000 1.042 405 V CA -0.112 62.210 62.300 0.036 0.000 0.877 405 V CB 2.021 33.851 31.823 0.013 0.000 0.996 405 V HN 1.505 nan 8.190 nan 0.000 0.425 406 V N 5.497 125.384 119.914 -0.046 0.000 2.547 406 V HA 0.721 4.841 4.120 -0.000 0.000 0.299 406 V C -0.435 175.591 176.094 -0.115 0.000 1.040 406 V CA -0.611 61.581 62.300 -0.180 0.000 0.913 406 V CB 1.625 33.203 31.823 -0.408 0.000 0.992 406 V HN 0.726 nan 8.190 nan 0.000 0.449 407 I N 4.333 124.826 120.570 -0.128 0.000 2.447 407 I HA 0.467 4.637 4.170 -0.000 0.000 0.287 407 I C -2.677 173.373 176.117 -0.111 0.000 1.023 407 I CA -2.192 59.056 61.300 -0.087 0.000 1.083 407 I CB 2.498 40.463 38.000 -0.059 0.000 1.245 407 I HN 0.422 nan 8.210 nan 0.000 0.434 408 P HA 0.091 nan 4.420 nan 0.000 0.271 408 P C -0.444 176.767 177.300 -0.150 0.000 1.226 408 P CA -0.109 62.927 63.100 -0.106 0.000 0.765 408 P CB 0.426 32.093 31.700 -0.057 0.000 0.835 409 T N 0.192 114.577 114.554 -0.282 0.000 2.801 409 T HA 0.643 4.993 4.350 -0.000 0.000 0.306 409 T C -0.099 174.297 174.700 -0.507 0.000 1.020 409 T CA -0.556 61.218 62.100 -0.544 0.000 0.948 409 T CB 0.082 68.277 68.868 -1.122 0.000 0.962 409 T HN 0.440 nan 8.240 nan 0.000 0.465 410 T N 0.249 114.738 114.554 -0.107 0.000 2.841 410 T HA 0.898 5.248 4.350 -0.000 0.000 0.296 410 T C -0.042 174.823 174.700 0.275 0.000 1.166 410 T CA -0.661 61.505 62.100 0.110 0.000 1.007 410 T CB 1.845 70.741 68.868 0.046 0.000 1.253 410 T HN 0.947 nan 8.240 nan 0.000 0.511 411 G N -0.331 108.612 108.800 0.237 0.000 2.866 411 G HA2 0.731 4.691 3.960 -0.000 0.000 0.289 411 G HA3 0.731 4.691 3.960 -0.000 0.000 0.289 411 G C -1.606 173.358 174.900 0.107 0.000 1.396 411 G CA -1.114 44.089 45.100 0.172 0.000 0.848 411 G HN 0.917 nan 8.290 nan 0.000 0.515 412 I N 0.228 120.845 120.570 0.078 0.000 2.474 412 I HA 0.451 4.621 4.170 -0.000 0.000 0.294 412 I C -0.751 175.399 176.117 0.056 0.000 1.005 412 I CA -0.700 60.640 61.300 0.066 0.000 1.113 412 I CB 2.289 40.314 38.000 0.042 0.000 1.289 412 I HN 0.149 nan 8.210 nan 0.000 0.436 413 I N 5.230 125.848 120.570 0.080 0.000 2.382 413 I HA 0.297 4.467 4.170 -0.000 0.000 0.286 413 I C -0.395 175.684 176.117 -0.064 0.000 1.002 413 I CA -0.412 60.917 61.300 0.048 0.000 1.135 413 I CB 1.343 39.443 38.000 0.167 0.000 1.288 413 I HN 0.533 nan 8.210 nan 0.000 0.448 414 E N 7.518 127.653 120.200 -0.109 0.000 2.114 414 E HA 0.480 4.830 4.350 -0.000 0.000 0.266 414 E C -1.091 175.369 176.600 -0.233 0.000 0.896 414 E CA -0.560 55.733 56.400 -0.177 0.000 0.750 414 E CB 1.913 31.541 29.700 -0.120 0.000 1.121 414 E HN 0.462 nan 8.360 nan 0.000 0.413 415 L N 2.770 123.777 121.223 -0.360 0.000 2.295 415 L HA 0.439 4.779 4.340 -0.000 0.000 0.285 415 L C 0.286 176.959 176.870 -0.328 0.000 1.035 415 L CA -0.751 53.852 54.840 -0.395 0.000 0.806 415 L CB 1.352 43.034 42.059 -0.630 0.000 1.214 415 L HN 0.468 nan 8.230 nan 0.000 0.426 416 T N -0.796 113.605 114.554 -0.254 0.000 2.815 416 T HA 0.371 4.721 4.350 -0.000 0.000 0.289 416 T C -0.361 174.231 174.700 -0.179 0.000 1.000 416 T CA -0.956 61.028 62.100 -0.192 0.000 0.958 416 T CB 1.803 70.590 68.868 -0.136 0.000 0.944 416 T HN 0.267 nan 8.240 nan 0.000 0.442 417 K N 4.112 124.415 120.400 -0.161 0.000 2.253 417 K HA 0.501 4.821 4.320 -0.000 0.000 0.277 417 K C -0.094 176.443 176.600 -0.105 0.000 1.053 417 K CA -0.801 55.413 56.287 -0.122 0.000 0.892 417 K CB 0.616 33.074 32.500 -0.069 0.000 1.102 417 K HN 0.911 nan 8.250 nan 0.000 0.469 418 I N -1.182 119.324 120.570 -0.106 0.000 3.206 418 I HA 0.500 4.670 4.170 -0.000 0.000 0.313 418 I C -0.305 175.728 176.117 -0.140 0.000 1.103 418 I CA -0.994 60.242 61.300 -0.107 0.000 0.985 418 I CB 1.998 39.952 38.000 -0.077 0.000 1.240 418 I HN 0.265 nan 8.210 nan 0.000 0.464 419 D N 1.331 121.661 120.400 -0.116 0.000 2.264 419 D HA 0.299 4.939 4.640 -0.000 0.000 0.249 419 D C 0.792 177.068 176.300 -0.039 0.000 1.070 419 D CA -0.116 53.825 54.000 -0.098 0.000 0.912 419 D CB 2.109 42.888 40.800 -0.036 0.000 1.193 419 D HN 0.671 nan 8.370 nan 0.000 0.427 420 S N 2.488 118.187 115.700 -0.003 0.000 2.456 420 S HA -0.243 4.227 4.470 -0.000 0.000 0.232 420 S C 1.697 176.297 174.600 -0.000 0.000 1.046 420 S CA 1.863 60.068 58.200 0.008 0.000 1.175 420 S CB -0.416 62.804 63.200 0.033 0.000 1.129 420 S HN 0.695 nan 8.310 nan 0.000 0.420 421 A N 0.771 123.593 122.820 0.004 0.000 1.997 421 A HA 0.153 4.473 4.320 -0.000 0.000 0.212 421 A C 1.881 179.461 177.584 -0.007 0.000 1.178 421 A CA 0.911 52.946 52.037 -0.003 0.000 0.698 421 A CB -0.736 18.262 19.000 -0.003 0.000 0.842 421 A HN 0.576 nan 8.150 nan 0.000 0.458 422 N N -1.177 117.520 118.700 -0.005 0.000 2.244 422 N HA -0.193 4.547 4.740 -0.000 0.000 0.183 422 N C 0.246 175.748 175.510 -0.014 0.000 1.016 422 N CA 1.144 54.189 53.050 -0.008 0.000 0.866 422 N CB -0.014 38.472 38.487 -0.001 0.000 0.980 422 N HN 0.111 nan 8.380 nan 0.000 0.430 423 K N -0.395 119.992 120.400 -0.021 0.000 3.274 423 K HA -0.153 4.167 4.320 -0.000 0.000 0.300 423 K C -1.349 175.231 176.600 -0.033 0.000 1.230 423 K CA 0.428 56.697 56.287 -0.029 0.000 0.884 423 K CB -1.851 30.635 32.500 -0.024 0.000 1.242 423 K HN 0.350 nan 8.250 nan 0.000 0.467 424 N N 1.476 120.157 118.700 -0.031 0.000 2.530 424 N HA 0.140 4.879 4.740 -0.000 0.000 0.277 424 N C 0.209 175.693 175.510 -0.044 0.000 1.168 424 N CA -0.237 52.796 53.050 -0.028 0.000 0.979 424 N CB 0.718 39.198 38.487 -0.012 0.000 1.141 424 N HN 0.091 nan 8.380 nan 0.000 0.459 428 G N 0.741 109.571 108.800 0.050 0.000 2.195 428 G HA2 -0.137 3.823 3.960 -0.000 0.000 0.224 428 G HA3 -0.137 3.823 3.960 -0.000 0.000 0.224 428 G C 0.011 174.954 174.900 0.072 0.000 0.990 428 G CA 0.001 45.137 45.100 0.060 0.000 0.639 428 G HN 1.009 nan 8.290 nan 0.000 0.514 429 A N 0.852 123.728 122.820 0.094 0.000 2.396 429 A HA 0.593 4.913 4.320 -0.000 0.000 0.279 429 A C 0.371 178.065 177.584 0.184 0.000 1.165 429 A CA 0.187 52.298 52.037 0.124 0.000 0.824 429 A CB 0.127 19.264 19.000 0.228 0.000 1.100 429 A HN 0.465 nan 8.150 nan 0.000 0.516 430 E N 1.595 121.820 120.200 0.043 0.000 2.197 430 E HA 0.563 4.913 4.350 -0.000 0.000 0.281 430 E C -1.337 175.238 176.600 -0.041 0.000 0.995 430 E CA 0.058 56.513 56.400 0.091 0.000 0.808 430 E CB 1.272 31.003 29.700 0.051 0.000 1.093 430 E HN 0.612 nan 8.360 nan 0.000 0.394 431 F N 0.881 120.932 119.950 0.169 0.000 2.620 431 F HA 0.551 5.078 4.527 -0.000 0.000 0.320 431 F C -0.368 175.661 175.800 0.382 0.000 1.069 431 F CA -1.061 57.092 58.000 0.255 0.000 0.953 431 F CB 1.904 41.036 39.000 0.219 0.000 1.322 431 F HN 0.199 nan 8.300 nan 0.000 0.479 432 V N 2.580 122.828 119.914 0.557 0.000 3.007 432 V HA 0.668 4.788 4.120 -0.000 0.000 0.311 432 V C -1.945 174.309 176.094 0.266 0.000 1.120 432 V CA -0.818 61.674 62.300 0.320 0.000 0.980 432 V CB 2.285 34.216 31.823 0.180 0.000 1.033 432 V HN 0.611 nan 8.190 nan 0.000 0.429 433 L N 5.892 127.050 121.223 -0.108 0.000 2.287 433 L HA 0.644 4.984 4.340 -0.000 0.000 0.287 433 L C -0.340 176.535 176.870 0.008 0.000 1.022 433 L CA 0.232 55.000 54.840 -0.120 0.000 0.814 433 L CB 1.078 42.788 42.059 -0.581 0.000 1.217 433 L HN 0.693 nan 8.230 nan 0.000 0.420 434 K N 2.720 123.238 120.400 0.196 0.000 2.328 434 K HA 0.483 4.803 4.320 -0.000 0.000 0.246 434 K C -1.138 175.646 176.600 0.306 0.000 0.955 434 K CA -0.974 55.448 56.287 0.224 0.000 0.817 434 K CB 1.677 34.337 32.500 0.267 0.000 1.208 434 K HN 0.672 nan 8.250 nan 0.000 0.432 435 D N 0.096 120.645 120.400 0.249 0.000 2.383 435 D HA 0.019 4.659 4.640 -0.000 0.000 0.248 435 D C 0.378 176.737 176.300 0.098 0.000 1.170 435 D CA -0.446 53.651 54.000 0.161 0.000 0.977 435 D CB 0.409 41.257 40.800 0.080 0.000 1.120 435 D HN 0.254 nan 8.370 nan 0.000 0.481 436 N N -0.493 118.218 118.700 0.018 0.000 2.609 436 N HA -0.105 4.635 4.740 -0.000 0.000 0.190 436 N C 0.413 175.946 175.510 0.039 0.000 1.157 436 N CA 0.201 53.271 53.050 0.034 0.000 0.918 436 N CB -0.360 38.122 38.487 -0.009 0.000 0.978 436 N HN 0.369 nan 8.380 nan 0.000 0.448 437 N N -0.098 118.624 118.700 0.037 0.000 2.280 437 N HA 0.046 4.786 4.740 -0.000 0.000 0.192 437 N C 0.744 176.276 175.510 0.036 0.000 1.109 437 N CA 0.534 53.602 53.050 0.029 0.000 0.855 437 N CB 0.274 38.771 38.487 0.017 0.000 0.974 437 N HN 0.236 nan 8.380 nan 0.000 0.482 438 G N 0.683 109.520 108.800 0.061 0.000 2.141 438 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.242 438 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.242 438 G C -0.277 174.636 174.900 0.021 0.000 0.982 438 G CA 0.080 45.207 45.100 0.045 0.000 0.662 438 G HN 0.377 nan 8.290 nan 0.000 0.527 439 K N 0.172 120.596 120.400 0.039 0.000 2.159 439 K HA 0.632 4.952 4.320 -0.000 0.000 0.266 439 K C 0.831 177.455 176.600 0.040 0.000 0.975 439 K CA -0.933 55.369 56.287 0.025 0.000 0.865 439 K CB 1.707 34.220 32.500 0.022 0.000 1.087 439 K HN 0.243 nan 8.250 nan 0.000 0.446 440 I N 2.579 123.158 120.570 0.014 0.000 2.710 440 I HA -0.062 4.108 4.170 -0.000 0.000 0.286 440 I C 0.204 176.318 176.117 -0.005 0.000 1.181 440 I CA -0.287 61.014 61.300 0.002 0.000 1.430 440 I CB 0.439 38.427 38.000 -0.021 0.000 1.367 440 I HN 0.221 nan 8.210 nan 0.000 0.577 441 V N 7.588 127.483 119.914 -0.032 0.000 2.488 441 V HA 0.132 4.252 4.120 -0.000 0.000 0.277 441 V C 0.250 176.287 176.094 -0.095 0.000 1.046 441 V CA -0.357 61.914 62.300 -0.048 0.000 0.986 441 V CB 1.259 33.017 31.823 -0.109 0.000 0.989 441 V HN 0.391 nan 8.190 nan 0.000 0.475 442 V N 6.118 125.999 119.914 -0.056 0.000 2.417 442 V HA 0.392 4.512 4.120 -0.000 0.000 0.291 442 V C 0.437 176.499 176.094 -0.054 0.000 1.024 442 V CA -0.179 62.086 62.300 -0.058 0.000 0.861 442 V CB 1.536 33.340 31.823 -0.031 0.000 0.985 442 V HN 0.655 nan 8.190 nan 0.000 0.436 443 V N 3.485 123.358 119.914 -0.067 0.000 3.263 443 V HA 0.283 4.403 4.120 -0.000 0.000 0.208 443 V C 1.677 177.755 176.094 -0.027 0.000 1.184 443 V CA 0.769 63.038 62.300 -0.050 0.000 1.341 443 V CB -0.035 31.747 31.823 -0.068 0.000 1.238 443 V HN 0.867 nan 8.190 nan 0.000 0.504 444 A N -0.003 122.803 122.820 -0.023 0.000 3.033 444 A HA 0.491 4.811 4.320 -0.000 0.000 0.250 444 A C 1.466 179.044 177.584 -0.010 0.000 1.633 444 A CA 0.760 52.791 52.037 -0.010 0.000 1.290 444 A CB -1.167 17.831 19.000 -0.003 0.000 1.048 444 A HN 1.532 nan 8.150 nan 0.000 0.648 445 G N -0.387 108.405 108.800 -0.013 0.000 2.234 445 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.260 445 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.260 445 G C 0.375 175.266 174.900 -0.015 0.000 0.987 445 G CA 0.717 45.811 45.100 -0.011 0.000 0.625 445 G HN 0.608 nan 8.290 nan 0.000 0.532 446 K N 1.135 121.522 120.400 -0.021 0.000 2.138 446 K HA 0.429 4.749 4.320 -0.000 0.000 0.263 446 K C 0.242 176.813 176.600 -0.049 0.000 0.965 446 K CA -0.595 55.677 56.287 -0.025 0.000 0.868 446 K CB 1.252 33.742 32.500 -0.016 0.000 1.083 446 K HN 0.385 nan 8.250 nan 0.000 0.443 447 E N 1.078 121.249 120.200 -0.048 0.000 2.415 447 E HA 0.003 4.353 4.350 -0.000 0.000 0.262 447 E C -0.429 176.094 176.600 -0.129 0.000 1.038 447 E CA -0.187 56.167 56.400 -0.076 0.000 0.921 447 E CB 0.798 30.468 29.700 -0.050 0.000 0.950 447 E HN 0.163 nan 8.360 nan 0.000 0.438 448 V N 4.085 123.858 119.914 -0.235 0.000 2.341 448 V HA 0.048 4.168 4.120 -0.000 0.000 0.248 448 V C 0.056 175.887 176.094 -0.439 0.000 1.107 448 V CA 0.371 62.391 62.300 -0.467 0.000 1.069 448 V CB -0.159 31.224 31.823 -0.733 0.000 1.177 448 V HN 0.596 nan 8.190 nan 0.000 0.492 449 T N 3.119 117.597 114.554 -0.126 0.000 2.887 449 T HA 0.784 5.134 4.350 -0.000 0.000 0.288 449 T C 0.279 175.270 174.700 0.485 0.000 1.021 449 T CA -0.427 61.772 62.100 0.166 0.000 1.000 449 T CB 2.007 70.946 68.868 0.118 0.000 1.034 449 T HN 0.766 nan 8.240 nan 0.000 0.467 450 G N 0.383 109.557 108.800 0.625 0.000 2.667 450 G HA2 0.628 4.588 3.960 -0.000 0.000 0.298 450 G HA3 0.628 4.588 3.960 -0.000 0.000 0.298 450 G C -1.709 173.347 174.900 0.260 0.000 1.377 450 G CA -0.513 44.858 45.100 0.452 0.000 0.964 450 G HN 0.684 nan 8.290 nan 0.000 0.493 451 V N 0.749 120.752 119.914 0.149 0.000 2.487 451 V HA 0.476 4.596 4.120 -0.000 0.000 0.298 451 V C 0.651 176.779 176.094 0.055 0.000 1.028 451 V CA -0.850 61.518 62.300 0.113 0.000 0.860 451 V CB 1.600 33.477 31.823 0.090 0.000 0.991 451 V HN 0.820 nan 8.190 nan 0.000 0.427 452 S N 3.603 119.339 115.700 0.061 0.000 2.544 452 S HA 0.070 4.540 4.470 -0.000 0.000 0.290 452 S C 0.172 174.771 174.600 -0.000 0.000 1.276 452 S CA -0.416 57.787 58.200 0.005 0.000 1.075 452 S CB -0.015 63.201 63.200 0.028 0.000 0.849 452 S HN 0.959 nan 8.310 nan 0.000 0.494 453 D N 3.670 124.055 120.400 -0.026 0.000 2.440 453 D HA 0.159 4.799 4.640 -0.000 0.000 0.269 453 D C 0.946 177.237 176.300 -0.014 0.000 1.249 453 D CA -0.360 53.631 54.000 -0.016 0.000 1.055 453 D CB 0.066 40.852 40.800 -0.024 0.000 1.104 453 D HN 0.453 nan 8.370 nan 0.000 0.561 454 E N -0.975 119.219 120.200 -0.009 0.000 2.209 454 E HA -0.132 4.218 4.350 -0.000 0.000 0.196 454 E C 0.959 177.550 176.600 -0.016 0.000 0.993 454 E CA 1.214 57.610 56.400 -0.006 0.000 0.819 454 E CB -0.486 29.212 29.700 -0.002 0.000 0.745 454 E HN 0.500 nan 8.360 nan 0.000 0.477 455 N N -0.605 118.079 118.700 -0.027 0.000 2.314 455 N HA 0.142 4.882 4.740 -0.000 0.000 0.200 455 N C 0.334 175.812 175.510 -0.052 0.000 1.135 455 N CA 0.274 53.302 53.050 -0.037 0.000 0.835 455 N CB 0.828 39.292 38.487 -0.039 0.000 0.989 455 N HN 0.206 nan 8.380 nan 0.000 0.478 456 G N 0.572 109.341 108.800 -0.052 0.000 2.198 456 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.260 456 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.260 456 G C -0.223 174.612 174.900 -0.109 0.000 1.025 456 G CA 0.055 45.114 45.100 -0.069 0.000 0.769 456 G HN 0.174 nan 8.290 nan 0.000 0.507 457 V N 0.819 120.666 119.914 -0.112 0.000 2.459 457 V HA 0.662 4.782 4.120 -0.000 0.000 0.295 457 V C 0.507 176.481 176.094 -0.199 0.000 1.029 457 V CA -0.751 61.453 62.300 -0.159 0.000 0.874 457 V CB 1.989 33.736 31.823 -0.127 0.000 0.985 457 V HN 0.279 nan 8.190 nan 0.000 0.438 458 I N 4.663 125.039 120.570 -0.323 0.000 2.420 458 I HA 0.416 4.586 4.170 -0.000 0.000 0.282 458 I C -0.145 175.637 176.117 -0.559 0.000 1.019 458 I CA -0.465 60.565 61.300 -0.451 0.000 1.130 458 I CB 1.478 39.092 38.000 -0.644 0.000 1.262 458 I HN 0.556 nan 8.210 nan 0.000 0.454 459 K N 6.798 126.981 120.400 -0.363 0.000 2.240 459 K HA 0.334 4.654 4.320 -0.000 0.000 0.271 459 K C -1.618 174.905 176.600 -0.130 0.000 1.018 459 K CA -0.476 55.665 56.287 -0.244 0.000 0.874 459 K CB 1.124 33.560 32.500 -0.106 0.000 1.098 459 K HN 0.385 nan 8.250 nan 0.000 0.458 460 W N 2.679 123.951 121.300 -0.047 0.000 2.475 460 W HA 0.346 5.006 4.660 0.000 0.000 0.317 460 W C -0.466 176.028 176.519 -0.041 0.000 1.046 460 W CA -0.843 56.474 57.345 -0.046 0.000 1.215 460 W CB 1.573 30.994 29.460 -0.065 0.000 1.335 460 W HN 0.517 nan 8.180 nan 0.000 0.471 461 S N 1.932 117.748 115.700 0.193 0.000 2.726 461 S HA 0.341 4.811 4.470 -0.000 0.000 0.308 461 S C -0.056 174.584 174.600 0.065 0.000 1.115 461 S CA -0.703 57.559 58.200 0.104 0.000 0.965 461 S CB 1.198 64.443 63.200 0.074 0.000 1.145 461 S HN 0.493 nan 8.310 nan 0.000 0.532 462 N N 0.579 119.311 118.700 0.052 0.000 2.740 462 N HA -0.124 4.616 4.740 -0.000 0.000 0.248 462 N C -1.170 174.350 175.510 0.016 0.000 1.062 462 N CA 0.467 53.536 53.050 0.033 0.000 0.704 462 N CB -1.347 37.152 38.487 0.019 0.000 0.968 462 N HN 0.413 nan 8.380 nan 0.000 0.547 463 I N 0.337 120.925 120.570 0.031 0.000 2.304 463 I HA 0.307 4.477 4.170 -0.000 0.000 0.291 463 I C -1.795 174.398 176.117 0.127 0.000 1.018 463 I CA -2.024 59.272 61.300 -0.006 0.000 1.260 463 I CB 0.803 38.751 38.000 -0.087 0.000 1.390 463 I HN -0.177 nan 8.210 nan 0.000 0.475 464 P HA 0.060 nan 4.420 nan 0.000 0.271 464 P C -0.737 176.842 177.300 0.465 0.000 1.244 464 P CA -0.063 63.161 63.100 0.207 0.000 0.793 464 P CB 0.257 32.044 31.700 0.145 0.000 0.984 465 Y N -0.013 120.370 120.300 0.139 0.000 2.442 465 Y HA 0.432 4.982 4.550 0.000 0.000 0.330 465 Y C 1.806 177.729 175.900 0.039 0.000 1.129 465 Y CA 0.047 58.214 58.100 0.111 0.000 1.365 465 Y CB -0.341 38.149 38.460 0.049 0.000 1.233 465 Y HN 0.623 nan 8.280 nan 0.000 0.529 466 G N 1.418 110.252 108.800 0.058 0.000 3.842 466 G HA2 -0.043 3.917 3.960 -0.000 0.000 0.153 466 G HA3 -0.043 3.917 3.960 -0.000 0.000 0.153 466 G C -0.511 174.327 174.900 -0.102 0.000 1.165 466 G CA -0.336 44.829 45.100 0.109 0.000 0.819 466 G HN 0.453 nan 8.290 nan 0.000 0.717 467 D N 1.106 121.261 120.400 -0.408 0.000 2.359 467 D HA 0.595 5.235 4.640 -0.000 0.000 0.230 467 D C -0.851 175.098 176.300 -0.586 0.000 1.118 467 D CA 0.219 54.019 54.000 -0.334 0.000 0.844 467 D CB 1.224 41.906 40.800 -0.197 0.000 1.059 467 D HN 0.277 nan 8.370 nan 0.000 0.493 468 Y N 0.118 120.437 120.300 0.032 0.000 2.669 468 Y HA 0.396 4.946 4.550 -0.000 0.000 0.335 468 Y C 0.245 176.166 175.900 0.034 0.000 1.116 468 Y CA -0.993 57.132 58.100 0.043 0.000 1.081 468 Y CB 1.713 40.202 38.460 0.048 0.000 1.297 468 Y HN 0.018 nan 8.280 nan 0.000 0.484 469 Q N 1.303 121.245 119.800 0.238 0.000 2.304 469 Q HA 0.555 4.895 4.340 -0.000 0.000 0.270 469 Q C -1.489 174.550 176.000 0.064 0.000 1.035 469 Q CA -0.544 55.302 55.803 0.072 0.000 0.781 469 Q CB 2.873 31.640 28.738 0.049 0.000 1.261 469 Q HN 0.505 nan 8.270 nan 0.000 0.444 470 I N 2.620 123.165 120.570 -0.042 0.000 2.353 470 I HA 0.395 4.565 4.170 -0.000 0.000 0.293 470 I C -0.785 175.271 176.117 -0.101 0.000 0.992 470 I CA -0.366 60.997 61.300 0.105 0.000 1.268 470 I CB 0.625 38.738 38.000 0.188 0.000 1.387 470 I HN 0.435 nan 8.210 nan 0.000 0.478 471 F N 3.678 123.802 119.950 0.290 0.000 2.540 471 F HA 0.325 4.852 4.527 -0.000 0.000 0.317 471 F C 0.376 176.250 175.800 0.123 0.000 1.104 471 F CA -0.741 57.372 58.000 0.189 0.000 0.913 471 F CB 1.654 40.714 39.000 0.099 0.000 1.170 471 F HN 0.409 nan 8.300 nan 0.000 0.450 472 E N 1.030 121.247 120.200 0.029 0.000 2.259 472 E HA 0.141 4.491 4.350 -0.000 0.000 0.281 472 E C 0.444 176.905 176.600 -0.231 0.000 1.037 472 E CA 0.071 56.094 56.400 -0.628 0.000 0.854 472 E CB 1.059 30.303 29.700 -0.760 0.000 1.051 472 E HN 0.834 nan 8.360 nan 0.000 0.409 473 T N 1.397 115.814 114.554 -0.228 0.000 3.023 473 T HA 0.160 4.510 4.350 -0.000 0.000 0.249 473 T C 0.525 175.171 174.700 -0.090 0.000 1.050 473 T CA -0.079 61.970 62.100 -0.085 0.000 1.088 473 T CB 0.309 69.167 68.868 -0.018 0.000 0.946 473 T HN 0.293 nan 8.240 nan 0.000 0.480 474 K N 0.580 120.895 120.400 -0.142 0.000 2.565 474 K HA 0.673 4.993 4.320 -0.000 0.000 0.251 474 K C -1.280 175.263 176.600 -0.096 0.000 0.956 474 K CA -0.705 55.535 56.287 -0.079 0.000 0.809 474 K CB 2.097 34.580 32.500 -0.028 0.000 1.267 474 K HN 0.239 nan 8.250 nan 0.000 0.438 475 A N 4.204 127.005 122.820 -0.032 0.000 2.287 475 A HA 0.621 4.941 4.320 -0.000 0.000 0.273 475 A C -2.449 175.188 177.584 0.089 0.000 1.091 475 A CA -1.295 50.757 52.037 0.026 0.000 0.817 475 A CB -0.058 19.004 19.000 0.102 0.000 1.069 475 A HN 0.507 nan 8.150 nan 0.000 0.492 476 P HA 0.330 nan 4.420 nan 0.000 0.274 476 P C 0.114 177.613 177.300 0.331 0.000 1.246 476 P CA -0.144 63.060 63.100 0.174 0.000 0.795 476 P CB 0.620 32.372 31.700 0.086 0.000 1.006 477 T N -1.407 113.301 114.554 0.256 0.000 2.884 477 T HA 0.740 5.090 4.350 -0.000 0.000 0.277 477 T C -0.633 174.271 174.700 0.340 0.000 0.976 477 T CA -0.394 61.825 62.100 0.198 0.000 0.956 477 T CB 0.589 69.492 68.868 0.058 0.000 1.113 477 T HN 0.607 nan 8.240 nan 0.000 0.554 478 Y N -2.426 117.908 120.300 0.058 0.000 2.741 478 Y HA 0.600 5.150 4.550 0.000 0.000 0.339 478 Y C -1.299 174.590 175.900 -0.018 0.000 1.226 478 Y CA -1.242 56.877 58.100 0.031 0.000 1.072 478 Y CB 0.589 39.048 38.460 -0.002 0.000 1.331 478 Y HN 0.901 nan 8.280 nan 0.000 0.453 479 T N 0.116 114.762 114.554 0.154 0.000 2.815 479 T HA 0.567 4.917 4.350 -0.000 0.000 0.289 479 T C -0.721 174.060 174.700 0.135 0.000 1.000 479 T CA -1.084 61.039 62.100 0.039 0.000 0.958 479 T CB 1.471 70.358 68.868 0.032 0.000 0.944 479 T HN 0.739 nan 8.240 nan 0.000 0.442 480 K N 1.561 122.010 120.400 0.082 0.000 2.273 480 K HA 0.283 4.603 4.320 -0.000 0.000 0.240 480 K C 1.015 177.645 176.600 0.050 0.000 1.056 480 K CA -0.764 55.588 56.287 0.108 0.000 0.910 480 K CB 0.418 32.972 32.500 0.090 0.000 1.196 480 K HN 0.409 nan 8.250 nan 0.000 0.509 481 E N 1.376 121.600 120.200 0.040 0.000 2.072 481 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 481 E C 0.713 177.320 176.600 0.012 0.000 0.985 481 E CA 1.313 57.727 56.400 0.024 0.000 0.801 481 E CB -0.282 29.430 29.700 0.019 0.000 0.750 481 E HN 0.555 nan 8.360 nan 0.000 0.452 482 D N -0.544 119.860 120.400 0.007 0.000 2.396 482 D HA 0.007 4.647 4.640 -0.000 0.000 0.255 482 D C 1.039 177.334 176.300 -0.009 0.000 1.224 482 D CA 0.744 54.742 54.000 -0.002 0.000 0.894 482 D CB -0.584 40.213 40.800 -0.006 0.000 0.939 482 D HN 0.246 nan 8.370 nan 0.000 0.506 483 G N 0.458 109.256 108.800 -0.004 0.000 2.216 483 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.269 483 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.269 483 G C 0.615 175.498 174.900 -0.029 0.000 0.981 483 G CA 0.875 45.969 45.100 -0.009 0.000 0.658 483 G HN 0.659 nan 8.290 nan 0.000 0.539 484 T N 0.411 114.940 114.554 -0.043 0.000 2.923 484 T HA 0.304 4.654 4.350 -0.000 0.000 0.304 484 T C 0.770 175.395 174.700 -0.126 0.000 1.044 484 T CA 0.861 62.914 62.100 -0.077 0.000 1.141 484 T CB 0.082 68.899 68.868 -0.085 0.000 1.023 484 T HN 0.435 nan 8.240 nan 0.000 0.533 485 K N 4.481 124.808 120.400 -0.122 0.000 2.180 485 K HA 0.322 4.642 4.320 -0.000 0.000 0.250 485 K C -0.031 176.445 176.600 -0.206 0.000 1.135 485 K CA -0.378 55.826 56.287 -0.139 0.000 1.037 485 K CB 0.570 33.021 32.500 -0.082 0.000 1.624 485 K HN 0.440 nan 8.250 nan 0.000 0.382 486 T N 0.367 114.690 114.554 -0.384 0.000 2.895 486 T HA 0.334 4.684 4.350 -0.000 0.000 0.283 486 T C -0.017 174.392 174.700 -0.485 0.000 1.014 486 T CA -0.886 60.922 62.100 -0.486 0.000 1.037 486 T CB 1.481 69.914 68.868 -0.725 0.000 1.006 486 T HN 0.234 nan 8.240 nan 0.000 0.468 487 S N 1.203 116.758 115.700 -0.242 0.000 2.541 487 S HA 0.472 4.942 4.470 -0.000 0.000 0.283 487 S C -0.406 174.228 174.600 0.056 0.000 1.196 487 S CA -0.766 57.404 58.200 -0.050 0.000 1.062 487 S CB 0.351 63.556 63.200 0.009 0.000 1.009 487 S HN 0.531 nan 8.310 nan 0.000 0.502 488 Y N 1.396 121.808 120.300 0.186 0.000 2.469 488 Y HA 0.025 4.575 4.550 -0.000 0.000 0.353 488 Y C 1.212 177.179 175.900 0.112 0.000 1.269 488 Y CA 0.516 58.751 58.100 0.223 0.000 1.504 488 Y CB 0.388 38.950 38.460 0.170 0.000 1.369 488 Y HN 0.486 nan 8.280 nan 0.000 0.654 489 Q N 1.056 121.025 119.800 0.281 0.000 2.327 489 Q HA 0.271 4.611 4.340 -0.000 0.000 0.254 489 Q C -1.350 174.727 176.000 0.128 0.000 0.952 489 Q CA -0.424 55.474 55.803 0.157 0.000 0.884 489 Q CB 0.745 29.560 28.738 0.128 0.000 1.224 489 Q HN 0.476 nan 8.270 nan 0.000 0.422 490 L N 3.736 125.006 121.223 0.078 0.000 2.331 490 L HA 0.293 4.633 4.340 -0.000 0.000 0.278 490 L C -1.055 175.845 176.870 0.050 0.000 1.106 490 L CA 0.294 55.160 54.840 0.044 0.000 0.824 490 L CB 0.409 42.483 42.059 0.025 0.000 1.142 490 L HN 0.621 nan 8.230 nan 0.000 0.443 491 L N 6.539 127.786 121.223 0.041 0.000 2.315 491 L HA 0.241 4.581 4.340 -0.000 0.000 0.283 491 L C 1.020 177.939 176.870 0.082 0.000 1.089 491 L CA -0.048 54.830 54.840 0.063 0.000 0.833 491 L CB 0.276 42.383 42.059 0.080 0.000 1.170 491 L HN 0.716 nan 8.230 nan 0.000 0.442 492 K N 0.881 121.335 120.400 0.090 0.000 2.361 492 K HA 0.113 4.433 4.320 -0.000 0.000 0.194 492 K C -0.399 176.296 176.600 0.159 0.000 1.032 492 K CA -0.059 56.303 56.287 0.125 0.000 1.048 492 K CB 0.361 32.915 32.500 0.090 0.000 0.842 492 K HN 0.554 nan 8.250 nan 0.000 0.526 493 D N 2.155 122.614 120.400 0.098 0.000 2.210 493 D HA 0.180 4.820 4.640 -0.000 0.000 0.249 493 D C -2.440 173.828 176.300 -0.053 0.000 1.078 493 D CA -1.712 52.322 54.000 0.057 0.000 0.875 493 D CB 1.180 41.998 40.800 0.031 0.000 1.175 493 D HN -0.121 nan 8.370 nan 0.000 0.440 494 P HA 0.261 nan 4.420 nan 0.000 0.274 494 P C -0.438 176.689 177.300 -0.288 0.000 1.231 494 P CA -0.253 62.475 63.100 -0.621 0.000 0.790 494 P CB 0.686 31.992 31.700 -0.657 0.000 0.951 495 I N 1.939 122.351 120.570 -0.263 0.000 2.371 495 I HA 0.178 4.348 4.170 -0.000 0.000 0.282 495 I C -0.115 175.959 176.117 -0.072 0.000 1.031 495 I CA -0.733 60.503 61.300 -0.107 0.000 1.180 495 I CB 0.660 38.630 38.000 -0.050 0.000 1.336 495 I HN 0.122 nan 8.210 nan 0.000 0.467 496 D N 5.967 126.338 120.400 -0.049 0.000 2.458 496 D HA 0.233 4.873 4.640 -0.000 0.000 0.243 496 D C -0.120 176.191 176.300 0.020 0.000 1.146 496 D CA 0.365 54.360 54.000 -0.009 0.000 0.877 496 D CB 1.451 42.245 40.800 -0.011 0.000 1.176 496 D HN 0.077 nan 8.370 nan 0.000 0.461 497 V N 1.625 121.579 119.914 0.066 0.000 2.914 497 V HA 0.554 4.674 4.120 -0.000 0.000 0.314 497 V C -0.130 176.019 176.094 0.092 0.000 1.084 497 V CA -1.002 61.349 62.300 0.085 0.000 0.963 497 V CB 2.258 34.163 31.823 0.136 0.000 1.025 497 V HN 0.324 nan 8.190 nan 0.000 0.432 498 K N 2.605 123.040 120.400 0.057 0.000 2.507 498 K HA 0.718 5.038 4.320 -0.000 0.000 0.252 498 K C -1.677 174.921 176.600 -0.004 0.000 0.943 498 K CA -0.250 56.049 56.287 0.020 0.000 0.808 498 K CB 1.344 33.831 32.500 -0.021 0.000 1.142 498 K HN 0.685 nan 8.250 nan 0.000 0.426 499 I N 3.730 124.292 120.570 -0.014 0.000 2.436 499 I HA 0.524 4.694 4.170 -0.000 0.000 0.289 499 I C -1.017 174.782 176.117 -0.531 0.000 1.010 499 I CA -0.561 60.657 61.300 -0.136 0.000 1.098 499 I CB 1.967 40.004 38.000 0.063 0.000 1.266 499 I HN 0.860 nan 8.210 nan 0.000 0.434 500 S N 3.683 118.920 115.700 -0.771 0.000 2.675 500 S HA 0.203 4.673 4.470 -0.000 0.000 0.297 500 S C -1.119 173.177 174.600 -0.508 0.000 1.035 500 S CA -1.241 56.329 58.200 -1.051 0.000 0.852 500 S CB 1.147 64.076 63.200 -0.452 0.000 1.051 500 S HN 0.483 nan 8.310 nan 0.000 0.451 501 E N 2.235 122.259 120.200 -0.293 0.000 2.653 501 E HA 0.005 4.355 4.350 -0.000 0.000 0.264 501 E C 0.387 176.948 176.600 -0.065 0.000 0.949 501 E CA 0.936 57.306 56.400 -0.049 0.000 0.953 501 E CB -0.164 29.578 29.700 0.071 0.000 0.925 501 E HN 0.760 nan 8.360 nan 0.000 0.475 502 N N 1.096 119.773 118.700 -0.040 0.000 2.984 502 N HA -0.205 4.535 4.740 -0.000 0.000 0.227 502 N C -0.475 175.004 175.510 -0.052 0.000 0.903 502 N CA 1.277 54.305 53.050 -0.037 0.000 0.995 502 N CB -1.087 37.381 38.487 -0.032 0.000 1.065 502 N HN 0.536 nan 8.380 nan 0.000 0.585 503 N N 0.175 118.827 118.700 -0.080 0.000 2.926 503 N HA 0.121 4.861 4.740 -0.000 0.000 0.201 503 N C 0.029 175.476 175.510 -0.104 0.000 1.419 503 N CA -0.058 52.945 53.050 -0.079 0.000 0.838 503 N CB 0.256 38.695 38.487 -0.081 0.000 1.534 503 N HN 0.286 nan 8.380 nan 0.000 0.569 504 Q N -0.412 119.350 119.800 -0.064 0.000 2.391 504 Q HA 0.182 4.522 4.340 -0.000 0.000 0.211 504 Q C -0.435 175.567 176.000 0.003 0.000 0.908 504 Q CA 0.762 56.543 55.803 -0.036 0.000 0.920 504 Q CB 0.533 29.285 28.738 0.022 0.000 1.056 504 Q HN 0.472 nan 8.270 nan 0.000 0.523 505 T N -1.259 113.292 114.554 -0.005 0.000 2.892 505 T HA 0.549 4.899 4.350 -0.000 0.000 0.311 505 T C -0.627 174.065 174.700 -0.012 0.000 1.033 505 T CA -0.768 61.332 62.100 0.000 0.000 0.991 505 T CB 1.501 70.369 68.868 0.000 0.000 0.981 505 T HN -0.106 nan 8.240 nan 0.000 0.457 506 V N 4.064 123.972 119.914 -0.009 0.000 2.333 506 V HA 0.420 4.540 4.120 -0.000 0.000 0.274 506 V C 0.132 176.205 176.094 -0.034 0.000 1.028 506 V CA -0.788 61.502 62.300 -0.018 0.000 0.851 506 V CB 0.666 32.487 31.823 -0.004 0.000 1.000 506 V HN 0.796 nan 8.190 nan 0.000 0.456 507 K N 6.138 126.511 120.400 -0.046 0.000 2.293 507 K HA 0.711 5.031 4.320 -0.000 0.000 0.267 507 K C -1.146 175.409 176.600 -0.075 0.000 1.010 507 K CA -0.368 55.878 56.287 -0.067 0.000 0.875 507 K CB 1.594 34.057 32.500 -0.061 0.000 1.106 507 K HN 0.546 nan 8.250 nan 0.000 0.450 508 L N 2.001 123.162 121.223 -0.103 0.000 2.362 508 L HA 0.390 4.730 4.340 -0.000 0.000 0.275 508 L C 0.078 176.869 176.870 -0.132 0.000 0.998 508 L CA -0.927 53.850 54.840 -0.105 0.000 0.820 508 L CB 2.056 44.053 42.059 -0.104 0.000 1.270 508 L HN 0.540 nan 8.230 nan 0.000 0.415 509 T N 3.953 118.445 114.554 -0.104 0.000 2.749 509 T HA 0.641 4.991 4.350 -0.000 0.000 0.287 509 T C -0.501 174.141 174.700 -0.096 0.000 0.970 509 T CA -0.286 61.751 62.100 -0.106 0.000 0.980 509 T CB 0.156 68.977 68.868 -0.079 0.000 0.924 509 T HN 0.384 nan 8.240 nan 0.000 0.456 510 I N 4.724 125.226 120.570 -0.114 0.000 2.355 510 I HA 0.374 4.544 4.170 -0.000 0.000 0.288 510 I C 0.407 176.495 176.117 -0.049 0.000 0.999 510 I CA -0.795 60.460 61.300 -0.075 0.000 1.163 510 I CB 1.640 39.583 38.000 -0.095 0.000 1.316 510 I HN 0.617 nan 8.210 nan 0.000 0.454 511 E N 5.397 125.581 120.200 -0.027 0.000 2.266 511 E HA 0.311 4.661 4.350 -0.000 0.000 0.277 511 E C -0.620 175.969 176.600 -0.018 0.000 1.018 511 E CA -0.661 55.721 56.400 -0.031 0.000 0.840 511 E CB 1.568 31.256 29.700 -0.020 0.000 1.082 511 E HN 0.412 nan 8.360 nan 0.000 0.395 512 N N 2.389 121.052 118.700 -0.062 0.000 2.346 512 N HA 0.217 4.957 4.740 -0.000 0.000 0.289 512 N C -1.445 174.099 175.510 0.056 0.000 1.027 512 N CA -0.490 52.515 53.050 -0.074 0.000 0.864 512 N CB 1.120 39.433 38.487 -0.289 0.000 1.370 512 N HN 0.406 nan 8.380 nan 0.000 0.481 513 N N 1.833 120.644 118.700 0.185 0.000 2.405 513 N HA 0.254 4.994 4.740 -0.000 0.000 0.299 513 N C 0.668 176.352 175.510 0.290 0.000 1.075 513 N CA -0.307 52.872 53.050 0.214 0.000 0.884 513 N CB 2.025 40.581 38.487 0.114 0.000 1.194 513 N HN 0.425 nan 8.380 nan 0.000 0.491 514 K N -0.157 120.320 120.400 0.129 0.000 2.361 514 K HA 0.066 4.386 4.320 -0.000 0.000 0.196 514 K C 0.336 176.962 176.600 0.043 0.000 1.039 514 K CA 0.436 56.714 56.287 -0.015 0.000 1.001 514 K CB 0.219 32.592 32.500 -0.210 0.000 0.795 514 K HN 0.688 nan 8.250 nan 0.000 0.495 515 S N 0.000 115.731 115.700 0.052 0.000 2.498 515 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 515 S CA 0.000 58.227 58.200 0.044 0.000 1.107 515 S CB 0.000 63.217 63.200 0.028 0.000 0.593 515 S HN 0.000 nan 8.310 nan 0.000 0.517