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 2pm9_1_A DATA FIRST_RESID 5 DATA SEQUENCE AEFSRTATFA WSHDKIPLLV SGTVSGTVDA NFSTDSSLEL WSLLAADSEK DATA SEQUENCE PIASLQVDSK FNDLDWSHNN KIIAGALDNG SLELYSTNEA NNAINSMARF DATA SEQUENCE SNHSSSVKTV KFNAKQDNVL ASGGNNGEIF IWDMNKCTES PSNYTPLTPG DATA SEQUENCE QSMSSVDEVI SLAWNQSLAH VFASAGSSNF ASIWDLKAKK EVIHLSYTSP DATA SEQUENCE NSGIKQQLSV VEWHPKNSTR VATATGSDND PSILIWDLRN ANTPLQTLNQ DATA SEQUENCE GHQKGILSLD WCHQDEHLLL SSGRDNTVLL WNPESAEQLS QFPARGNWCF DATA SEQUENCE KTKFAPEAPD LFACASFDNK IEVQTLQNLT NTLDEXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXSKE KPSVFHLQAP TWYGEPSPAA HWAFGGKLVQ ITPDGKGVSI DATA SEQUENCE TNPKIS 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 5 A HA 0.000 nan 4.320 nan 0.000 0.244 5 A C 0.000 177.204 177.584 -0.634 0.000 1.274 5 A CA 0.000 51.824 52.037 -0.355 0.000 0.836 5 A CB 0.000 18.814 19.000 -0.310 0.000 0.831 6 E N -1.407 118.286 120.200 -0.844 0.000 2.388 6 E HA 0.733 5.075 4.350 -0.013 0.000 0.280 6 E C -1.320 174.726 176.600 -0.924 0.000 1.019 6 E CA -0.360 55.456 56.400 -0.974 0.000 0.806 6 E CB 1.192 30.621 29.700 -0.451 0.000 1.246 6 E HN 1.161 nan 8.360 nan 0.000 0.443 7 F N -0.135 119.611 119.950 -0.339 0.000 3.918 7 F HA 0.588 5.107 4.527 -0.014 0.000 0.324 7 F C 0.572 176.211 175.800 -0.268 0.000 1.247 7 F CA -0.836 56.938 58.000 -0.377 0.000 0.926 7 F CB -0.459 38.024 39.000 -0.861 0.000 1.731 7 F HN 0.306 nan 8.300 nan 0.000 0.512 8 S N 0.806 116.529 115.700 0.038 0.000 2.560 8 S HA 0.232 4.694 4.470 -0.013 0.000 0.276 8 S C 0.562 175.182 174.600 0.033 0.000 1.350 8 S CA -0.409 57.820 58.200 0.048 0.000 1.024 8 S CB 0.250 63.509 63.200 0.099 0.000 0.864 8 S HN 0.534 nan 8.310 nan 0.000 0.536 9 R N 0.608 121.135 120.500 0.045 0.000 3.141 9 R HA 0.132 4.464 4.340 -0.013 0.000 0.244 9 R C 0.423 176.752 176.300 0.049 0.000 1.161 9 R CA -0.103 56.024 56.100 0.044 0.000 1.091 9 R CB -0.554 29.771 30.300 0.042 0.000 0.957 9 R HN 0.713 nan 8.270 nan 0.000 0.512 10 T N 0.687 115.275 114.554 0.056 0.000 2.259 10 T HA 0.005 4.347 4.350 -0.013 0.000 0.176 10 T C -0.413 174.329 174.700 0.070 0.000 1.032 10 T CA 1.272 63.405 62.100 0.054 0.000 1.254 10 T CB -0.311 68.568 68.868 0.018 0.000 0.967 10 T HN 0.648 nan 8.240 nan 0.000 0.419 11 A N 3.088 125.981 122.820 0.123 0.000 2.574 11 A HA 0.561 4.873 4.320 -0.013 0.000 0.298 11 A C -0.206 177.460 177.584 0.136 0.000 0.987 11 A CA -0.392 51.718 52.037 0.121 0.000 0.678 11 A CB 1.128 20.165 19.000 0.060 0.000 1.296 11 A HN 0.732 nan 8.150 nan 0.000 0.420 12 T N 2.329 116.947 114.554 0.106 0.000 2.874 12 T HA 0.597 4.939 4.350 -0.013 0.000 0.321 12 T C 0.099 174.694 174.700 -0.176 0.000 1.075 12 T CA -0.261 61.801 62.100 -0.064 0.000 0.966 12 T CB -1.054 67.880 68.868 0.111 0.000 1.001 12 T HN 1.386 nan 8.240 nan 0.000 0.476 13 F N 3.747 123.582 119.950 -0.192 0.000 2.456 13 F HA 0.733 5.252 4.527 -0.014 0.000 0.306 13 F C -0.015 175.718 175.800 -0.111 0.000 1.278 13 F CA -1.038 56.843 58.000 -0.198 0.000 1.264 13 F CB 0.154 38.954 39.000 -0.333 0.000 1.253 13 F HN 0.621 nan 8.300 nan 0.000 0.554 14 A N 0.610 123.559 122.820 0.215 0.000 2.512 14 A HA 0.387 4.699 4.320 -0.013 0.000 0.294 14 A C -1.685 176.143 177.584 0.406 0.000 1.054 14 A CA -0.646 51.549 52.037 0.263 0.000 0.756 14 A CB 0.216 19.354 19.000 0.229 0.000 1.293 14 A HN 0.774 nan 8.150 nan 0.000 0.395 15 W N 2.679 124.180 121.300 0.336 0.000 2.313 15 W HA 0.459 5.110 4.660 -0.014 0.000 0.328 15 W C 0.995 177.397 176.519 -0.196 0.000 1.197 15 W CA 0.025 57.428 57.345 0.095 0.000 1.235 15 W CB 2.038 31.515 29.460 0.029 0.000 1.158 15 W HN 0.953 nan 8.180 nan 0.000 0.578 16 S N 1.867 117.467 115.700 -0.167 0.000 2.305 16 S HA 0.151 4.613 4.470 -0.013 0.000 0.239 16 S C 0.303 174.275 174.600 -1.046 0.000 1.259 16 S CA 0.369 57.901 58.200 -1.113 0.000 0.998 16 S CB 0.486 63.008 63.200 -1.129 0.000 0.967 16 S HN 0.584 nan 8.310 nan 0.000 0.469 17 H N 0.346 119.068 119.070 -0.579 0.000 3.234 17 H HA 0.289 4.837 4.556 -0.014 0.000 0.253 17 H C -1.537 173.625 175.328 -0.277 0.000 1.171 17 H CA -0.402 55.430 56.048 -0.361 0.000 0.990 17 H CB -0.256 29.307 29.762 -0.331 0.000 2.344 17 H HN 0.589 nan 8.280 nan 0.000 0.713 18 D N 0.184 120.463 120.400 -0.202 0.000 2.198 18 D HA 0.198 4.830 4.640 -0.013 0.000 0.247 18 D C 1.159 177.375 176.300 -0.139 0.000 1.010 18 D CA -0.786 53.132 54.000 -0.137 0.000 0.880 18 D CB 1.796 42.526 40.800 -0.116 0.000 1.209 18 D HN -0.236 nan 8.370 nan 0.000 0.451 19 K N 0.512 120.846 120.400 -0.109 0.000 2.519 19 K HA -0.030 4.282 4.320 -0.013 0.000 0.196 19 K C 0.581 177.128 176.600 -0.088 0.000 1.041 19 K CA 0.346 56.566 56.287 -0.111 0.000 0.954 19 K CB -0.320 32.128 32.500 -0.088 0.000 0.774 19 K HN 0.477 nan 8.250 nan 0.000 0.480 20 I N 1.392 121.923 120.570 -0.066 0.000 2.395 20 I HA 0.247 4.409 4.170 -0.013 0.000 0.282 20 I C -2.853 173.254 176.117 -0.018 0.000 1.107 20 I CA -3.309 57.975 61.300 -0.026 0.000 1.210 20 I CB 0.670 38.665 38.000 -0.007 0.000 1.456 20 I HN -0.246 nan 8.210 nan 0.000 0.504 21 P HA 0.086 nan 4.420 nan 0.000 0.260 21 P C -1.016 176.412 177.300 0.213 0.000 1.172 21 P CA 0.570 63.708 63.100 0.063 0.000 0.760 21 P CB 0.369 32.095 31.700 0.043 0.000 0.773 22 L N 3.668 125.018 121.223 0.212 0.000 2.362 22 L HA 0.533 4.865 4.340 -0.013 0.000 0.271 22 L C -0.264 176.749 176.870 0.238 0.000 1.002 22 L CA -1.001 53.957 54.840 0.197 0.000 0.818 22 L CB 1.654 43.775 42.059 0.103 0.000 1.298 22 L HN 0.198 nan 8.230 nan 0.000 0.420 23 L N 2.706 124.057 121.223 0.213 0.000 2.330 23 L HA 0.685 5.017 4.340 -0.013 0.000 0.271 23 L C -0.777 176.255 176.870 0.269 0.000 1.013 23 L CA -0.453 54.448 54.840 0.101 0.000 0.816 23 L CB 2.218 44.203 42.059 -0.123 0.000 1.287 23 L HN 0.229 nan 8.230 nan 0.000 0.435 24 V N 2.284 122.328 119.914 0.218 0.000 2.357 24 V HA 0.397 4.509 4.120 -0.013 0.000 0.281 24 V C -0.311 175.829 176.094 0.076 0.000 1.015 24 V CA -0.539 61.854 62.300 0.155 0.000 0.827 24 V CB 1.195 33.103 31.823 0.141 0.000 1.018 24 V HN 0.808 nan 8.190 nan 0.000 0.432 25 S N 2.991 118.760 115.700 0.114 0.000 2.543 25 S HA 0.623 5.085 4.470 -0.013 0.000 0.299 25 S C 0.433 175.002 174.600 -0.053 0.000 1.125 25 S CA -0.242 57.980 58.200 0.038 0.000 1.098 25 S CB 0.884 64.101 63.200 0.029 0.000 1.063 25 S HN 0.931 nan 8.310 nan 0.000 0.493 26 G N 2.011 110.660 108.800 -0.251 0.000 2.507 26 G HA2 0.480 4.432 3.960 -0.013 0.000 0.271 26 G HA3 0.480 4.432 3.960 -0.013 0.000 0.271 26 G C -0.160 174.746 174.900 0.010 0.000 1.189 26 G CA -0.602 44.213 45.100 -0.474 0.000 0.859 26 G HN 0.602 nan 8.290 nan 0.000 0.542 27 T N 0.359 115.099 114.554 0.309 0.000 2.907 27 T HA 0.273 4.614 4.350 -0.013 0.000 0.298 27 T C 0.669 175.552 174.700 0.305 0.000 1.017 27 T CA -0.350 61.904 62.100 0.257 0.000 1.118 27 T CB 1.866 70.857 68.868 0.205 0.000 0.948 27 T HN 0.376 nan 8.240 nan 0.000 0.531 28 V N 2.271 122.284 119.914 0.165 0.000 3.441 28 V HA 0.385 4.497 4.120 -0.013 0.000 0.300 28 V C 1.004 177.144 176.094 0.077 0.000 1.062 28 V CA 0.311 62.675 62.300 0.107 0.000 1.064 28 V CB 1.734 33.491 31.823 -0.109 0.000 1.197 28 V HN 1.098 nan 8.190 nan 0.000 0.451 29 S N 0.120 115.860 115.700 0.066 0.000 2.754 29 S HA 0.353 4.815 4.470 -0.013 0.000 0.247 29 S C 0.731 175.394 174.600 0.104 0.000 1.031 29 S CA 0.186 58.429 58.200 0.073 0.000 1.014 29 S CB 0.678 63.914 63.200 0.060 0.000 0.918 29 S HN 1.017 nan 8.310 nan 0.000 0.519 30 G N 1.411 110.336 108.800 0.208 0.000 2.763 30 G HA2 0.253 4.205 3.960 -0.013 0.000 0.205 30 G HA3 0.253 4.205 3.960 -0.013 0.000 0.205 30 G C 0.573 175.547 174.900 0.124 0.000 1.137 30 G CA 0.237 45.509 45.100 0.287 0.000 0.839 30 G HN 0.480 nan 8.290 nan 0.000 0.596 31 T N -0.045 114.638 114.554 0.216 0.000 2.771 31 T HA 0.559 4.901 4.350 -0.013 0.000 0.290 31 T C -0.695 173.984 174.700 -0.036 0.000 1.005 31 T CA -0.005 62.132 62.100 0.062 0.000 0.944 31 T CB 1.889 70.824 68.868 0.111 0.000 1.147 31 T HN 0.045 nan 8.240 nan 0.000 0.534 32 V N 0.571 120.413 119.914 -0.121 0.000 3.023 32 V HA 0.203 4.315 4.120 -0.013 0.000 0.294 32 V C -0.797 175.145 176.094 -0.253 0.000 1.324 32 V CA -1.062 61.100 62.300 -0.229 0.000 0.979 32 V CB 2.469 34.017 31.823 -0.459 0.000 1.093 32 V HN 0.892 nan 8.190 nan 0.000 0.434 33 D N 2.031 122.306 120.400 -0.208 0.000 2.111 33 D HA 0.301 4.933 4.640 -0.013 0.000 0.247 33 D C 1.109 177.294 176.300 -0.191 0.000 1.266 33 D CA 0.788 54.706 54.000 -0.138 0.000 0.959 33 D CB 0.385 41.152 40.800 -0.055 0.000 1.258 33 D HN 0.739 nan 8.370 nan 0.000 0.534 34 A N -0.627 122.138 122.820 -0.092 0.000 2.252 34 A HA 0.076 4.388 4.320 -0.013 0.000 0.213 34 A C 0.707 178.293 177.584 0.004 0.000 1.188 34 A CA 0.239 52.239 52.037 -0.061 0.000 0.863 34 A CB -0.388 18.600 19.000 -0.021 0.000 0.893 34 A HN 0.566 nan 8.150 nan 0.000 0.495 35 N N -2.661 116.057 118.700 0.030 0.000 2.299 35 N HA 0.304 5.036 4.740 -0.013 0.000 0.246 35 N C -0.306 175.340 175.510 0.227 0.000 1.254 35 N CA -0.660 52.465 53.050 0.126 0.000 0.879 35 N CB -0.547 37.989 38.487 0.083 0.000 1.214 35 N HN 0.008 nan 8.380 nan 0.000 0.510 36 F N 0.315 120.271 119.950 0.010 0.000 2.667 36 F HA -0.291 4.228 4.527 -0.013 0.000 0.250 36 F C 0.968 176.776 175.800 0.014 0.000 1.029 36 F CA 0.243 58.249 58.000 0.010 0.000 0.944 36 F CB -1.742 37.261 39.000 0.006 0.000 0.994 36 F HN 0.241 nan 8.300 nan 0.000 0.842 37 S N 0.000 115.769 115.700 0.114 0.000 2.598 37 S HA 0.463 4.925 4.470 -0.013 0.000 0.256 37 S C 1.253 175.918 174.600 0.108 0.000 1.350 37 S CA 0.615 58.871 58.200 0.094 0.000 0.984 37 S CB 1.077 64.312 63.200 0.059 0.000 0.930 37 S HN 0.471 nan 8.310 nan 0.000 0.577 38 T N 0.047 114.651 114.554 0.084 0.000 3.467 38 T HA 0.206 4.548 4.350 -0.013 0.000 0.258 38 T C -0.336 174.399 174.700 0.060 0.000 0.999 38 T CA -0.347 61.800 62.100 0.078 0.000 1.148 38 T CB -0.407 68.504 68.868 0.070 0.000 1.186 38 T HN 0.632 nan 8.240 nan 0.000 0.401 39 D N 3.984 124.413 120.400 0.050 0.000 2.382 39 D HA 0.187 4.819 4.640 -0.013 0.000 0.259 39 D C 0.201 176.537 176.300 0.060 0.000 1.224 39 D CA 0.156 54.182 54.000 0.044 0.000 0.894 39 D CB 0.800 41.619 40.800 0.032 0.000 1.127 39 D HN 0.394 nan 8.370 nan 0.000 0.487 40 S N 2.181 117.927 115.700 0.076 0.000 2.585 40 S HA 0.184 4.646 4.470 -0.013 0.000 0.273 40 S C 0.997 175.672 174.600 0.126 0.000 1.339 40 S CA -0.584 57.695 58.200 0.132 0.000 1.028 40 S CB 1.819 65.138 63.200 0.198 0.000 0.906 40 S HN 0.320 nan 8.310 nan 0.000 0.528 41 S N 0.520 116.293 115.700 0.121 0.000 2.599 41 S HA 0.214 4.676 4.470 -0.013 0.000 0.236 41 S C 0.422 175.024 174.600 0.004 0.000 1.077 41 S CA 0.178 58.409 58.200 0.052 0.000 0.906 41 S CB -0.667 62.547 63.200 0.023 0.000 0.804 41 S HN 1.159 nan 8.310 nan 0.000 0.497 42 L N 2.188 123.406 121.223 -0.008 0.000 3.754 42 L HA -0.158 4.174 4.340 -0.013 0.000 0.410 42 L C -0.370 176.398 176.870 -0.171 0.000 1.230 42 L CA 0.384 55.125 54.840 -0.165 0.000 0.901 42 L CB -1.882 40.041 42.059 -0.226 0.000 1.982 42 L HN 0.276 nan 8.230 nan 0.000 0.822 43 E N 0.072 120.200 120.200 -0.121 0.000 2.422 43 E HA 0.423 4.765 4.350 -0.013 0.000 0.260 43 E C 0.004 176.367 176.600 -0.396 0.000 1.108 43 E CA -0.128 56.094 56.400 -0.297 0.000 0.943 43 E CB 0.841 30.342 29.700 -0.333 0.000 0.961 43 E HN 0.319 nan 8.360 nan 0.000 0.443 44 L N 1.337 122.132 121.223 -0.714 0.000 2.333 44 L HA 0.586 4.918 4.340 -0.013 0.000 0.269 44 L C -1.868 174.396 176.870 -1.010 0.000 1.010 44 L CA -0.294 54.216 54.840 -0.549 0.000 0.818 44 L CB 0.902 42.817 42.059 -0.240 0.000 1.306 44 L HN 0.532 nan 8.230 nan 0.000 0.430 45 W N 1.926 123.176 121.300 -0.083 0.000 3.107 45 W HA 0.746 5.398 4.660 -0.013 0.000 0.331 45 W C -0.722 175.825 176.519 0.046 0.000 1.204 45 W CA -0.686 56.632 57.345 -0.046 0.000 1.184 45 W CB 1.609 30.980 29.460 -0.149 0.000 1.421 45 W HN 0.523 nan 8.180 nan 0.000 0.544 46 S N 0.682 116.566 115.700 0.307 0.000 2.548 46 S HA 0.518 4.980 4.470 -0.013 0.000 0.286 46 S C 0.135 174.872 174.600 0.229 0.000 1.098 46 S CA -0.653 57.678 58.200 0.219 0.000 0.930 46 S CB 0.902 64.181 63.200 0.131 0.000 1.070 46 S HN 0.580 nan 8.310 nan 0.000 0.480 47 L N 4.308 125.640 121.223 0.181 0.000 2.610 47 L HA 0.124 4.456 4.340 -0.013 0.000 0.232 47 L C 1.152 178.079 176.870 0.095 0.000 1.149 47 L CA 0.443 55.365 54.840 0.137 0.000 0.872 47 L CB -0.589 41.540 42.059 0.116 0.000 0.992 47 L HN 0.581 nan 8.230 nan 0.000 0.447 48 L N -0.301 120.979 121.223 0.094 0.000 2.296 48 L HA 0.339 4.671 4.340 -0.013 0.000 0.193 48 L C 1.577 178.489 176.870 0.070 0.000 1.123 48 L CA 0.010 54.890 54.840 0.068 0.000 0.805 48 L CB -0.709 41.383 42.059 0.055 0.000 1.004 48 L HN 0.094 nan 8.230 nan 0.000 0.478 49 A N 1.153 124.020 122.820 0.078 0.000 2.624 49 A HA 0.026 4.338 4.320 -0.013 0.000 0.224 49 A C 0.762 178.390 177.584 0.074 0.000 1.207 49 A CA 0.276 52.356 52.037 0.073 0.000 1.019 49 A CB -0.389 18.663 19.000 0.087 0.000 0.987 49 A HN 0.453 nan 8.150 nan 0.000 0.487 50 A N 2.253 125.108 122.820 0.059 0.000 2.550 50 A HA 0.314 4.626 4.320 -0.013 0.000 0.263 50 A C 1.052 178.677 177.584 0.067 0.000 1.065 50 A CA 1.030 53.099 52.037 0.053 0.000 0.786 50 A CB -0.427 18.598 19.000 0.042 0.000 0.985 50 A HN 1.300 nan 8.150 nan 0.000 0.518 51 D N 1.428 121.862 120.400 0.057 0.000 2.931 51 D HA -0.192 4.440 4.640 -0.013 0.000 0.228 51 D C 0.480 176.834 176.300 0.090 0.000 1.180 51 D CA 1.529 55.562 54.000 0.055 0.000 0.784 51 D CB -1.105 39.722 40.800 0.045 0.000 1.093 51 D HN 0.852 nan 8.370 nan 0.000 0.421 52 S N -0.845 114.935 115.700 0.133 0.000 3.294 52 S HA -0.279 4.183 4.470 -0.013 0.000 0.361 52 S C 1.080 175.867 174.600 0.311 0.000 0.935 52 S CA 1.198 59.547 58.200 0.248 0.000 1.263 52 S CB -0.577 62.765 63.200 0.237 0.000 0.891 52 S HN 0.566 nan 8.310 nan 0.000 0.487 53 E N -0.325 120.023 120.200 0.247 0.000 2.473 53 E HA 0.117 4.459 4.350 -0.013 0.000 0.204 53 E C 0.317 177.091 176.600 0.290 0.000 0.994 53 E CA 0.242 56.790 56.400 0.247 0.000 0.945 53 E CB 0.454 30.236 29.700 0.138 0.000 0.990 53 E HN 0.447 nan 8.360 nan 0.000 0.493 54 K N 2.205 122.750 120.400 0.241 0.000 2.345 54 K HA 0.305 4.617 4.320 -0.013 0.000 0.255 54 K C -2.618 173.953 176.600 -0.048 0.000 0.934 54 K CA -2.023 54.325 56.287 0.102 0.000 0.801 54 K CB 2.066 34.588 32.500 0.037 0.000 1.137 54 K HN -0.099 nan 8.250 nan 0.000 0.424 55 P HA 0.113 nan 4.420 nan 0.000 0.275 55 P C 0.546 177.574 177.300 -0.453 0.000 1.228 55 P CA -0.205 62.346 63.100 -0.916 0.000 0.786 55 P CB 0.941 31.920 31.700 -1.202 0.000 0.927 56 I N 1.020 121.349 120.570 -0.403 0.000 2.142 56 I HA -0.148 4.014 4.170 -0.013 0.000 0.240 56 I C 1.116 177.109 176.117 -0.206 0.000 1.078 56 I CA 1.745 62.919 61.300 -0.211 0.000 1.343 56 I CB -0.291 37.623 38.000 -0.143 0.000 1.046 56 I HN 0.441 nan 8.210 nan 0.000 0.405 57 A N 0.062 122.721 122.820 -0.268 0.000 2.511 57 A HA 0.498 4.810 4.320 -0.013 0.000 0.292 57 A C -0.030 177.406 177.584 -0.246 0.000 1.045 57 A CA -0.615 51.296 52.037 -0.210 0.000 0.870 57 A CB 0.622 19.541 19.000 -0.135 0.000 1.361 57 A HN 0.174 nan 8.150 nan 0.000 0.396 58 S N 0.865 116.428 115.700 -0.228 0.000 2.671 58 S HA 0.835 5.297 4.470 -0.013 0.000 0.272 58 S C -0.212 174.290 174.600 -0.164 0.000 1.174 58 S CA -0.374 57.700 58.200 -0.210 0.000 1.004 58 S CB 1.368 64.461 63.200 -0.178 0.000 1.077 58 S HN 1.890 nan 8.310 nan 0.000 0.553 59 L N 0.539 121.672 121.223 -0.150 0.000 2.338 59 L HA 0.230 4.562 4.340 -0.013 0.000 0.264 59 L C -0.601 176.203 176.870 -0.110 0.000 1.502 59 L CA -0.049 54.704 54.840 -0.145 0.000 0.751 59 L CB 0.534 42.461 42.059 -0.220 0.000 0.926 59 L HN 0.770 nan 8.230 nan 0.000 0.528 60 Q N 1.195 120.957 119.800 -0.064 0.000 2.748 60 Q HA 0.119 4.451 4.340 -0.013 0.000 0.385 60 Q C -0.097 175.890 176.000 -0.021 0.000 1.156 60 Q CA 1.315 57.102 55.803 -0.026 0.000 1.143 60 Q CB 0.681 29.407 28.738 -0.020 0.000 1.138 60 Q HN 0.481 nan 8.270 nan 0.000 0.445 61 V N -1.003 118.920 119.914 0.014 0.000 3.074 61 V HA 0.217 4.329 4.120 -0.013 0.000 0.314 61 V C 0.235 176.325 176.094 -0.006 0.000 1.117 61 V CA -0.903 61.404 62.300 0.012 0.000 1.014 61 V CB 1.722 33.580 31.823 0.059 0.000 1.057 61 V HN 0.640 nan 8.190 nan 0.000 0.438 62 D N 1.242 121.628 120.400 -0.023 0.000 2.088 62 D HA -0.022 4.610 4.640 -0.013 0.000 0.196 62 D C 1.008 177.281 176.300 -0.044 0.000 0.983 62 D CA 1.524 55.507 54.000 -0.028 0.000 0.846 62 D CB -0.296 40.487 40.800 -0.027 0.000 0.992 62 D HN 0.572 nan 8.370 nan 0.000 0.448 63 S N -0.867 114.778 115.700 -0.091 0.000 2.768 63 S HA 0.429 4.891 4.470 -0.013 0.000 0.300 63 S C 0.168 174.645 174.600 -0.204 0.000 1.122 63 S CA -0.872 57.262 58.200 -0.110 0.000 0.995 63 S CB 1.408 64.547 63.200 -0.101 0.000 1.195 63 S HN -0.000 nan 8.310 nan 0.000 0.547 64 K N 0.076 120.378 120.400 -0.162 0.000 2.087 64 K HA 0.443 4.754 4.320 -0.013 0.000 0.255 64 K C -1.065 175.362 176.600 -0.289 0.000 0.988 64 K CA -0.277 55.915 56.287 -0.158 0.000 0.915 64 K CB 0.487 32.990 32.500 0.005 0.000 1.043 64 K HN 0.336 nan 8.250 nan 0.000 0.457 65 F N 0.629 120.618 119.950 0.065 0.000 2.371 65 F HA 0.165 4.683 4.527 -0.014 0.000 0.329 65 F C 1.350 177.193 175.800 0.072 0.000 1.107 65 F CA 0.005 58.050 58.000 0.075 0.000 1.137 65 F CB 0.757 39.807 39.000 0.084 0.000 1.214 65 F HN 0.613 nan 8.300 nan 0.000 0.536 66 N N -0.555 118.295 118.700 0.250 0.000 2.239 66 N HA 0.081 4.813 4.740 -0.013 0.000 0.208 66 N C -1.173 174.460 175.510 0.205 0.000 1.200 66 N CA 0.059 53.220 53.050 0.186 0.000 0.895 66 N CB 0.616 39.177 38.487 0.123 0.000 1.085 66 N HN 0.557 nan 8.380 nan 0.000 0.500 67 D N -0.498 120.046 120.400 0.239 0.000 2.798 67 D HA 0.415 5.047 4.640 -0.013 0.000 0.265 67 D C -1.944 174.451 176.300 0.158 0.000 1.223 67 D CA -0.329 53.769 54.000 0.163 0.000 0.743 67 D CB 1.338 42.211 40.800 0.122 0.000 1.276 67 D HN -0.193 nan 8.370 nan 0.000 0.421 68 L N 1.759 123.023 121.223 0.068 0.000 2.614 68 L HA 0.429 4.761 4.340 -0.013 0.000 0.264 68 L C -1.759 175.174 176.870 0.105 0.000 0.940 68 L CA -0.612 54.259 54.840 0.053 0.000 0.903 68 L CB 2.193 44.227 42.059 -0.042 0.000 1.306 68 L HN 0.348 nan 8.230 nan 0.000 0.410 69 D N 2.049 122.558 120.400 0.181 0.000 2.863 69 D HA 0.273 4.905 4.640 -0.013 0.000 0.245 69 D C -1.451 175.199 176.300 0.584 0.000 1.211 69 D CA -0.214 54.000 54.000 0.357 0.000 0.888 69 D CB 2.060 43.052 40.800 0.321 0.000 1.483 69 D HN 0.272 nan 8.370 nan 0.000 0.533 70 W N 5.378 126.908 121.300 0.382 0.000 2.358 70 W HA 0.276 4.928 4.660 -0.014 0.000 0.307 70 W C 0.148 176.721 176.519 0.090 0.000 1.203 70 W CA -0.845 56.659 57.345 0.266 0.000 1.279 70 W CB 0.603 30.197 29.460 0.224 0.000 1.264 70 W HN 0.511 nan 8.180 nan 0.000 0.474 71 S N 3.610 119.018 115.700 -0.487 0.000 2.563 71 S HA -0.097 4.365 4.470 -0.013 0.000 0.269 71 S C 0.330 174.829 174.600 -0.168 0.000 1.364 71 S CA 0.266 57.630 58.200 -1.395 0.000 1.010 71 S CB 0.164 62.423 63.200 -1.568 0.000 0.877 71 S HN 0.537 nan 8.310 nan 0.000 0.549 72 H N 1.951 120.778 119.070 -0.404 0.000 3.629 72 H HA 0.084 4.632 4.556 -0.014 0.000 0.245 72 H C 1.340 176.498 175.328 -0.283 0.000 1.599 72 H CA 0.533 56.271 56.048 -0.517 0.000 1.557 72 H CB -1.136 28.320 29.762 -0.509 0.000 1.823 72 H HN 0.905 nan 8.280 nan 0.000 0.614 73 N N 1.755 120.512 118.700 0.095 0.000 2.895 73 N HA -0.307 4.425 4.740 -0.013 0.000 0.237 73 N C -0.014 175.661 175.510 0.274 0.000 0.934 73 N CA 0.594 53.749 53.050 0.174 0.000 0.984 73 N CB -0.764 37.732 38.487 0.015 0.000 1.089 73 N HN 0.665 nan 8.380 nan 0.000 0.604 74 N N 1.789 120.562 118.700 0.122 0.000 2.799 74 N HA -0.096 4.636 4.740 -0.013 0.000 0.205 74 N C -0.496 175.065 175.510 0.085 0.000 1.640 74 N CA 0.428 53.505 53.050 0.045 0.000 0.942 74 N CB -0.035 38.407 38.487 -0.076 0.000 1.262 74 N HN 0.254 nan 8.380 nan 0.000 0.485 75 K N 0.664 121.239 120.400 0.291 0.000 3.540 75 K HA -0.183 4.129 4.320 -0.013 0.000 0.274 75 K C -0.772 175.779 176.600 -0.082 0.000 0.890 75 K CA 0.857 57.269 56.287 0.209 0.000 0.701 75 K CB -1.076 31.512 32.500 0.147 0.000 1.523 75 K HN 0.384 nan 8.250 nan 0.000 0.450 76 I N 1.669 122.083 120.570 -0.258 0.000 2.529 76 I HA 0.340 4.502 4.170 -0.013 0.000 0.284 76 I C 0.256 176.121 176.117 -0.419 0.000 1.088 76 I CA -0.772 60.354 61.300 -0.289 0.000 1.062 76 I CB 1.545 39.423 38.000 -0.203 0.000 1.218 76 I HN 0.046 nan 8.210 nan 0.000 0.442 77 I N 5.234 125.574 120.570 -0.383 0.000 2.354 77 I HA 0.499 4.661 4.170 -0.013 0.000 0.286 77 I C 0.577 176.606 176.117 -0.146 0.000 1.007 77 I CA -0.603 60.522 61.300 -0.291 0.000 1.167 77 I CB 1.842 39.616 38.000 -0.376 0.000 1.320 77 I HN 0.601 nan 8.210 nan 0.000 0.458 78 A N 5.026 127.882 122.820 0.060 0.000 2.320 78 A HA 0.733 5.045 4.320 -0.013 0.000 0.287 78 A C 0.319 177.854 177.584 -0.082 0.000 1.181 78 A CA -0.312 51.645 52.037 -0.134 0.000 0.831 78 A CB 0.546 19.369 19.000 -0.296 0.000 1.102 78 A HN 0.831 nan 8.150 nan 0.000 0.513 79 G N 0.633 109.378 108.800 -0.091 0.000 2.461 79 G HA2 0.617 4.569 3.960 -0.013 0.000 0.323 79 G HA3 0.617 4.569 3.960 -0.013 0.000 0.323 79 G C -0.326 174.672 174.900 0.163 0.000 1.229 79 G CA 0.089 45.318 45.100 0.216 0.000 0.941 79 G HN 1.356 nan 8.290 nan 0.000 0.477 80 A N 2.861 125.812 122.820 0.218 0.000 2.280 80 A HA 0.694 5.006 4.320 -0.013 0.000 0.320 80 A C 0.128 177.771 177.584 0.097 0.000 1.366 80 A CA -0.438 51.677 52.037 0.129 0.000 0.938 80 A CB 0.144 19.217 19.000 0.121 0.000 1.157 80 A HN 0.629 nan 8.150 nan 0.000 0.536 81 L N 1.347 122.565 121.223 -0.008 0.000 2.416 81 L HA 0.283 4.615 4.340 -0.013 0.000 0.262 81 L C 1.012 177.845 176.870 -0.061 0.000 1.093 81 L CA -0.969 53.786 54.840 -0.143 0.000 0.801 81 L CB 0.537 42.472 42.059 -0.207 0.000 1.191 81 L HN 0.645 nan 8.230 nan 0.000 0.459 82 D N 1.037 121.384 120.400 -0.088 0.000 2.160 82 D HA -0.183 4.449 4.640 -0.013 0.000 0.189 82 D C 0.743 177.037 176.300 -0.010 0.000 1.003 82 D CA 1.801 55.781 54.000 -0.033 0.000 0.846 82 D CB -0.333 40.444 40.800 -0.039 0.000 0.949 82 D HN 0.654 nan 8.370 nan 0.000 0.446 83 N N 0.479 119.169 118.700 -0.017 0.000 3.103 83 N HA 0.208 4.940 4.740 -0.013 0.000 0.305 83 N C 0.537 176.070 175.510 0.037 0.000 1.232 83 N CA 0.352 53.407 53.050 0.007 0.000 1.190 83 N CB -0.332 38.155 38.487 -0.001 0.000 1.461 83 N HN 0.052 nan 8.380 nan 0.000 0.538 84 G N 0.728 109.562 108.800 0.056 0.000 2.113 84 G HA2 -0.170 3.782 3.960 -0.013 0.000 0.253 84 G HA3 -0.170 3.782 3.960 -0.013 0.000 0.253 84 G C -0.255 174.740 174.900 0.157 0.000 0.781 84 G CA 0.837 46.006 45.100 0.115 0.000 1.077 84 G HN 1.050 nan 8.290 nan 0.000 0.396 85 S N -0.051 115.723 115.700 0.123 0.000 2.566 85 S HA 0.677 5.139 4.470 -0.013 0.000 0.273 85 S C -0.473 174.175 174.600 0.079 0.000 1.157 85 S CA -0.781 57.491 58.200 0.119 0.000 0.938 85 S CB 2.014 65.263 63.200 0.081 0.000 1.087 85 S HN 1.331 nan 8.310 nan 0.000 0.474 86 L N 0.268 121.528 121.223 0.062 0.000 2.344 86 L HA 0.892 5.224 4.340 -0.013 0.000 0.272 86 L C -0.402 176.436 176.870 -0.053 0.000 1.035 86 L CA -0.575 54.244 54.840 -0.035 0.000 0.807 86 L CB 1.612 43.583 42.059 -0.147 0.000 1.237 86 L HN 0.915 nan 8.230 nan 0.000 0.442 87 E N 2.304 122.424 120.200 -0.132 0.000 2.292 87 E HA 0.558 4.900 4.350 -0.013 0.000 0.272 87 E C -1.680 174.582 176.600 -0.563 0.000 0.881 87 E CA -0.791 55.491 56.400 -0.196 0.000 0.754 87 E CB 2.348 32.026 29.700 -0.037 0.000 1.201 87 E HN 0.729 nan 8.360 nan 0.000 0.425 88 L N 3.941 124.893 121.223 -0.452 0.000 2.322 88 L HA 0.527 4.859 4.340 -0.013 0.000 0.279 88 L C -0.553 176.002 176.870 -0.525 0.000 1.036 88 L CA -0.804 53.742 54.840 -0.491 0.000 0.807 88 L CB 0.735 42.663 42.059 -0.219 0.000 1.226 88 L HN 0.613 nan 8.230 nan 0.000 0.433 89 Y N -0.513 119.745 120.300 -0.071 0.000 2.675 89 Y HA 0.355 4.897 4.550 -0.014 0.000 0.328 89 Y C 1.049 176.865 175.900 -0.141 0.000 1.092 89 Y CA -0.695 57.345 58.100 -0.099 0.000 1.190 89 Y CB 2.076 40.459 38.460 -0.130 0.000 1.350 89 Y HN 0.685 nan 8.280 nan 0.000 0.525 90 S N -1.788 113.943 115.700 0.052 0.000 3.148 90 S HA 0.168 4.630 4.470 -0.013 0.000 0.246 90 S C -0.064 174.510 174.600 -0.043 0.000 1.041 90 S CA 0.409 58.594 58.200 -0.025 0.000 0.813 90 S CB 0.149 63.350 63.200 0.002 0.000 0.813 90 S HN 0.688 nan 8.310 nan 0.000 0.546 91 T N 3.663 118.203 114.554 -0.023 0.000 0.915 91 T HA -0.094 4.248 4.350 -0.013 0.000 0.734 91 T C -1.180 173.544 174.700 0.040 0.000 0.985 91 T CA 0.171 62.273 62.100 0.004 0.000 3.878 91 T CB -1.171 67.706 68.868 0.016 0.000 2.195 91 T HN 0.583 nan 8.240 nan 0.000 0.387 92 N N 5.165 123.883 118.700 0.030 0.000 3.298 92 N HA 0.214 4.946 4.740 -0.013 0.000 0.292 92 N C -0.489 175.046 175.510 0.043 0.000 1.271 92 N CA -0.061 53.008 53.050 0.032 0.000 1.184 92 N CB 0.457 38.953 38.487 0.015 0.000 1.452 92 N HN 0.611 nan 8.380 nan 0.000 0.534 93 E N -0.436 119.807 120.200 0.071 0.000 7.484 93 E HA -0.107 4.235 4.350 -0.013 0.000 0.215 93 E C -0.468 176.183 176.600 0.085 0.000 0.881 93 E CA -0.155 56.289 56.400 0.073 0.000 1.649 93 E CB -1.293 28.433 29.700 0.043 0.000 0.898 93 E HN 0.573 nan 8.360 nan 0.000 0.264 94 A N 3.489 126.382 122.820 0.121 0.000 2.616 94 A HA -0.083 4.229 4.320 -0.013 0.000 0.242 94 A C 1.410 179.040 177.584 0.076 0.000 0.987 94 A CA 1.575 53.688 52.037 0.127 0.000 0.800 94 A CB -0.091 18.961 19.000 0.086 0.000 0.883 94 A HN 0.839 nan 8.150 nan 0.000 0.496 95 N N 0.377 119.119 118.700 0.071 0.000 2.962 95 N HA -0.203 4.529 4.740 -0.013 0.000 0.206 95 N C 0.748 176.266 175.510 0.014 0.000 0.907 95 N CA 1.333 54.404 53.050 0.035 0.000 1.029 95 N CB -1.008 37.498 38.487 0.031 0.000 1.009 95 N HN 0.806 nan 8.380 nan 0.000 0.587 96 N N 0.813 119.525 118.700 0.021 0.000 2.244 96 N HA 0.262 4.994 4.740 -0.013 0.000 0.189 96 N C 0.551 176.052 175.510 -0.015 0.000 1.047 96 N CA 1.612 54.665 53.050 0.004 0.000 0.870 96 N CB 0.235 38.730 38.487 0.013 0.000 1.041 96 N HN 0.400 nan 8.380 nan 0.000 0.448 97 A N 0.328 123.139 122.820 -0.014 0.000 2.534 97 A HA 0.312 4.624 4.320 -0.013 0.000 0.300 97 A C -1.052 176.507 177.584 -0.043 0.000 1.054 97 A CA -0.671 51.343 52.037 -0.039 0.000 0.858 97 A CB 0.178 19.154 19.000 -0.039 0.000 1.333 97 A HN 0.243 nan 8.150 nan 0.000 0.391 98 I N 2.850 123.376 120.570 -0.074 0.000 2.517 98 I HA 0.254 4.416 4.170 -0.013 0.000 0.285 98 I C -0.052 176.007 176.117 -0.096 0.000 1.106 98 I CA 0.214 61.458 61.300 -0.093 0.000 1.402 98 I CB 0.004 37.914 38.000 -0.149 0.000 1.399 98 I HN 0.741 nan 8.210 nan 0.000 0.535 99 N N 4.283 122.945 118.700 -0.063 0.000 2.265 99 N HA 0.276 5.008 4.740 -0.013 0.000 0.300 99 N C -1.259 174.255 175.510 0.007 0.000 1.148 99 N CA -0.636 52.389 53.050 -0.042 0.000 0.772 99 N CB 1.847 40.323 38.487 -0.019 0.000 1.434 99 N HN 0.610 nan 8.380 nan 0.000 0.481 100 S N 2.345 118.062 115.700 0.029 0.000 2.525 100 S HA 0.405 4.867 4.470 -0.013 0.000 0.278 100 S C 0.234 174.921 174.600 0.144 0.000 1.234 100 S CA -0.451 57.862 58.200 0.189 0.000 1.058 100 S CB 0.726 64.016 63.200 0.149 0.000 0.983 100 S HN 0.507 nan 8.310 nan 0.000 0.495 101 M N 3.170 122.867 119.600 0.162 0.000 2.315 101 M HA 0.543 5.015 4.480 -0.013 0.000 0.213 101 M C 0.924 177.248 176.300 0.041 0.000 0.751 101 M CA -0.656 54.680 55.300 0.060 0.000 1.861 101 M CB -0.275 32.339 32.600 0.023 0.000 1.113 101 M HN 0.730 nan 8.290 nan 0.000 0.902 102 A N 0.662 123.491 122.820 0.015 0.000 2.327 102 A HA 0.519 4.831 4.320 -0.013 0.000 0.255 102 A C -0.275 177.303 177.584 -0.010 0.000 1.099 102 A CA -0.042 51.969 52.037 -0.044 0.000 0.801 102 A CB 0.297 19.243 19.000 -0.090 0.000 1.062 102 A HN 0.693 nan 8.150 nan 0.000 0.496 103 R N -0.312 120.075 120.500 -0.187 0.000 2.604 103 R HA 0.620 4.952 4.340 -0.013 0.000 0.281 103 R C -1.888 174.263 176.300 -0.248 0.000 1.020 103 R CA -0.417 55.655 56.100 -0.048 0.000 0.899 103 R CB 0.931 31.216 30.300 -0.025 0.000 1.205 103 R HN 0.579 nan 8.270 nan 0.000 0.450 104 F N 0.422 120.301 119.950 -0.118 0.000 2.679 104 F HA 0.547 5.066 4.527 -0.013 0.000 0.341 104 F C 0.412 176.230 175.800 0.030 0.000 1.095 104 F CA -0.772 57.204 58.000 -0.039 0.000 1.004 104 F CB 2.375 41.310 39.000 -0.109 0.000 1.388 104 F HN 0.593 nan 8.300 nan 0.000 0.505 105 S N -2.146 113.750 115.700 0.327 0.000 2.663 105 S HA 0.093 4.555 4.470 -0.013 0.000 0.215 105 S C -0.478 174.286 174.600 0.274 0.000 0.758 105 S CA -0.648 57.701 58.200 0.247 0.000 0.967 105 S CB -1.545 61.747 63.200 0.153 0.000 1.586 105 S HN 0.678 nan 8.310 nan 0.000 0.506 106 N N 1.161 120.075 118.700 0.356 0.000 2.626 106 N HA -0.013 4.719 4.740 -0.013 0.000 0.193 106 N C 0.288 176.058 175.510 0.433 0.000 1.213 106 N CA 0.385 53.626 53.050 0.319 0.000 0.914 106 N CB -0.038 38.599 38.487 0.250 0.000 0.994 106 N HN 0.656 nan 8.380 nan 0.000 0.447 107 H N -0.139 119.106 119.070 0.291 0.000 2.499 107 H HA 0.240 4.788 4.556 -0.013 0.000 0.352 107 H C -0.017 175.360 175.328 0.082 0.000 1.237 107 H CA -0.685 55.448 56.048 0.141 0.000 1.343 107 H CB 1.044 30.842 29.762 0.060 0.000 1.578 107 H HN -0.058 nan 8.280 nan 0.000 0.577 108 S N 1.685 117.451 115.700 0.112 0.000 2.592 108 S HA 0.009 4.470 4.470 -0.013 0.000 0.305 108 S C -0.168 174.438 174.600 0.010 0.000 1.118 108 S CA -0.588 57.638 58.200 0.044 0.000 1.075 108 S CB 0.307 63.504 63.200 -0.005 0.000 1.107 108 S HN 0.745 nan 8.310 nan 0.000 0.503 109 S N 1.635 117.363 115.700 0.047 0.000 3.244 109 S HA -0.153 4.309 4.470 -0.013 0.000 0.291 109 S C 0.047 174.649 174.600 0.004 0.000 0.833 109 S CA 0.419 58.638 58.200 0.031 0.000 1.348 109 S CB -1.489 61.723 63.200 0.020 0.000 0.910 109 S HN 1.015 nan 8.310 nan 0.000 0.461 110 S N 0.034 115.740 115.700 0.009 0.000 2.585 110 S HA 0.332 4.794 4.470 -0.013 0.000 0.335 110 S C -0.971 173.608 174.600 -0.035 0.000 0.747 110 S CA -0.352 57.834 58.200 -0.023 0.000 0.747 110 S CB 0.163 63.325 63.200 -0.064 0.000 1.052 110 S HN 1.231 nan 8.310 nan 0.000 0.522 111 V N 6.722 126.664 119.914 0.047 0.000 2.444 111 V HA 0.584 4.696 4.120 -0.013 0.000 0.294 111 V C 0.575 176.705 176.094 0.061 0.000 1.022 111 V CA -0.603 61.761 62.300 0.106 0.000 0.850 111 V CB 1.830 33.777 31.823 0.207 0.000 0.992 111 V HN 0.783 nan 8.190 nan 0.000 0.426 112 K N 2.101 122.521 120.400 0.035 0.000 2.214 112 K HA 0.319 4.631 4.320 -0.013 0.000 0.210 112 K C 0.666 177.308 176.600 0.069 0.000 1.036 112 K CA 0.813 57.128 56.287 0.046 0.000 0.958 112 K CB 0.578 33.089 32.500 0.018 0.000 0.973 112 K HN 0.661 nan 8.250 nan 0.000 0.466 113 T N 0.578 115.162 114.554 0.050 0.000 2.940 113 T HA 0.551 4.893 4.350 -0.013 0.000 0.288 113 T C -0.889 173.837 174.700 0.043 0.000 1.033 113 T CA -0.626 61.507 62.100 0.055 0.000 1.033 113 T CB 2.410 71.303 68.868 0.043 0.000 1.079 113 T HN -0.176 nan 8.240 nan 0.000 0.496 114 V N 2.293 122.229 119.914 0.036 0.000 2.532 114 V HA 0.560 4.672 4.120 -0.013 0.000 0.294 114 V C -0.640 175.453 176.094 -0.002 0.000 1.036 114 V CA -0.839 61.453 62.300 -0.013 0.000 0.876 114 V CB 1.655 33.453 31.823 -0.042 0.000 1.012 114 V HN 0.696 nan 8.190 nan 0.000 0.432 115 K N 3.842 124.252 120.400 0.016 0.000 2.324 115 K HA 0.702 5.013 4.320 -0.013 0.000 0.253 115 K C -1.512 175.213 176.600 0.209 0.000 0.932 115 K CA -0.395 55.996 56.287 0.174 0.000 0.799 115 K CB 1.510 34.161 32.500 0.253 0.000 1.154 115 K HN 0.377 nan 8.250 nan 0.000 0.425 116 F N 2.401 122.456 119.950 0.175 0.000 2.421 116 F HA 0.357 4.876 4.527 -0.013 0.000 0.337 116 F C 0.876 176.418 175.800 -0.430 0.000 1.105 116 F CA -0.659 57.264 58.000 -0.127 0.000 1.049 116 F CB 1.513 40.433 39.000 -0.133 0.000 1.139 116 F HN 0.552 nan 8.300 nan 0.000 0.479 117 N N 2.075 120.364 118.700 -0.686 0.000 2.520 117 N HA 0.264 4.996 4.740 -0.013 0.000 0.273 117 N C 0.550 175.646 175.510 -0.690 0.000 1.155 117 N CA 0.051 52.472 53.050 -1.047 0.000 0.967 117 N CB 1.199 38.797 38.487 -1.481 0.000 1.092 117 N HN 0.804 nan 8.380 nan 0.000 0.457 118 A N 4.446 127.035 122.820 -0.385 0.000 1.825 118 A HA -0.064 4.248 4.320 -0.013 0.000 0.214 118 A C 0.530 178.081 177.584 -0.056 0.000 1.206 118 A CA 1.114 53.134 52.037 -0.028 0.000 0.609 118 A CB -0.231 18.835 19.000 0.109 0.000 0.851 118 A HN 0.693 nan 8.150 nan 0.000 0.445 119 K N -0.361 119.978 120.400 -0.102 0.000 2.298 119 K HA 0.317 4.629 4.320 -0.013 0.000 0.280 119 K C -0.442 176.066 176.600 -0.152 0.000 1.032 119 K CA -0.035 56.203 56.287 -0.083 0.000 0.958 119 K CB 0.763 33.233 32.500 -0.049 0.000 0.978 119 K HN 0.353 nan 8.250 nan 0.000 0.472 120 Q N 1.819 121.550 119.800 -0.115 0.000 2.454 120 Q HA -0.147 4.185 4.340 -0.013 0.000 0.307 120 Q C -0.421 175.466 176.000 -0.187 0.000 1.430 120 Q CA 0.749 56.477 55.803 -0.125 0.000 0.786 120 Q CB -1.384 27.284 28.738 -0.117 0.000 1.115 120 Q HN 0.807 nan 8.270 nan 0.000 0.389 121 D N -0.799 119.497 120.400 -0.172 0.000 2.411 121 D HA -0.187 4.445 4.640 -0.013 0.000 0.226 121 D C 1.086 177.274 176.300 -0.187 0.000 0.988 121 D CA 1.302 55.164 54.000 -0.230 0.000 0.938 121 D CB -0.297 40.402 40.800 -0.168 0.000 0.883 121 D HN 0.731 nan 8.370 nan 0.000 0.525 122 N N 0.461 119.089 118.700 -0.120 0.000 2.336 122 N HA -0.040 4.692 4.740 -0.013 0.000 0.189 122 N C -0.296 175.214 175.510 0.000 0.000 1.113 122 N CA -0.121 52.896 53.050 -0.055 0.000 0.858 122 N CB 0.426 38.888 38.487 -0.041 0.000 0.970 122 N HN 0.069 nan 8.380 nan 0.000 0.471 123 V N 1.732 121.609 119.914 -0.061 0.000 2.532 123 V HA 0.419 4.531 4.120 -0.013 0.000 0.295 123 V C -0.097 175.961 176.094 -0.061 0.000 1.041 123 V CA -0.852 61.408 62.300 -0.065 0.000 0.926 123 V CB 1.591 33.294 31.823 -0.200 0.000 0.992 123 V HN 0.147 nan 8.190 nan 0.000 0.457 124 L N 3.583 124.838 121.223 0.053 0.000 2.235 124 L HA 1.059 5.391 4.340 -0.013 0.000 0.260 124 L C -0.279 176.780 176.870 0.315 0.000 1.025 124 L CA -0.429 54.380 54.840 -0.052 0.000 0.836 124 L CB 2.098 44.005 42.059 -0.253 0.000 1.395 124 L HN 0.813 nan 8.230 nan 0.000 0.443 125 A N 0.403 123.351 122.820 0.212 0.000 2.547 125 A HA 0.797 5.109 4.320 -0.013 0.000 0.297 125 A C -1.456 176.150 177.584 0.036 0.000 1.056 125 A CA 0.053 52.151 52.037 0.101 0.000 0.688 125 A CB 1.433 20.325 19.000 -0.180 0.000 1.282 125 A HN 0.900 nan 8.150 nan 0.000 0.400 126 S N 0.234 115.954 115.700 0.034 0.000 2.546 126 S HA 0.878 5.340 4.470 -0.013 0.000 0.274 126 S C -0.249 174.346 174.600 -0.009 0.000 1.121 126 S CA -0.230 58.025 58.200 0.091 0.000 0.887 126 S CB 1.769 65.145 63.200 0.293 0.000 1.094 126 S HN 2.010 nan 8.310 nan 0.000 0.474 127 G N 0.191 108.977 108.800 -0.022 0.000 2.609 127 G HA2 0.673 4.625 3.960 -0.013 0.000 0.308 127 G HA3 0.673 4.625 3.960 -0.013 0.000 0.308 127 G C 0.006 174.785 174.900 -0.203 0.000 1.369 127 G CA -0.463 44.556 45.100 -0.135 0.000 0.958 127 G HN 0.985 nan 8.290 nan 0.000 0.499 128 G N 0.187 108.731 108.800 -0.427 0.000 2.736 128 G HA2 0.298 4.250 3.960 -0.013 0.000 0.229 128 G HA3 0.298 4.250 3.960 -0.013 0.000 0.229 128 G C 0.564 175.294 174.900 -0.284 0.000 1.380 128 G CA -0.507 44.286 45.100 -0.511 0.000 1.040 128 G HN 0.533 nan 8.290 nan 0.000 0.568 129 N N -0.706 117.845 118.700 -0.249 0.000 2.439 129 N HA -0.063 4.668 4.740 -0.013 0.000 0.176 129 N C 1.496 176.934 175.510 -0.120 0.000 1.029 129 N CA -0.001 52.965 53.050 -0.139 0.000 0.886 129 N CB 0.222 38.652 38.487 -0.096 0.000 1.057 129 N HN 0.470 nan 8.380 nan 0.000 0.437 130 N N 0.654 119.266 118.700 -0.146 0.000 2.551 130 N HA -0.051 4.681 4.740 -0.013 0.000 0.199 130 N C 0.435 175.887 175.510 -0.097 0.000 1.277 130 N CA 0.226 53.217 53.050 -0.099 0.000 0.870 130 N CB 0.085 38.520 38.487 -0.088 0.000 1.028 130 N HN 0.228 nan 8.380 nan 0.000 0.452 131 G N 0.906 109.634 108.800 -0.121 0.000 2.136 131 G HA2 -0.262 3.690 3.960 -0.013 0.000 0.242 131 G HA3 -0.262 3.690 3.960 -0.013 0.000 0.242 131 G C -0.521 174.283 174.900 -0.161 0.000 0.989 131 G CA -0.212 44.832 45.100 -0.093 0.000 0.682 131 G HN 0.543 nan 8.290 nan 0.000 0.522 132 E N 0.295 120.325 120.200 -0.282 0.000 2.351 132 E HA 0.362 4.704 4.350 -0.013 0.000 0.266 132 E C 0.453 176.769 176.600 -0.473 0.000 1.031 132 E CA 0.175 56.304 56.400 -0.452 0.000 0.911 132 E CB 0.768 30.017 29.700 -0.753 0.000 0.986 132 E HN 0.311 nan 8.360 nan 0.000 0.446 133 I N 4.598 124.942 120.570 -0.377 0.000 2.439 133 I HA 0.312 4.474 4.170 -0.013 0.000 0.285 133 I C -0.791 175.309 176.117 -0.028 0.000 1.021 133 I CA -0.571 60.560 61.300 -0.282 0.000 1.091 133 I CB 0.432 38.221 38.000 -0.353 0.000 1.242 133 I HN 0.354 nan 8.210 nan 0.000 0.439 134 F N 5.998 125.812 119.950 -0.227 0.000 2.538 134 F HA 0.606 5.125 4.527 -0.013 0.000 0.325 134 F C 0.281 175.788 175.800 -0.489 0.000 1.066 134 F CA -1.696 56.038 58.000 -0.443 0.000 0.946 134 F CB 1.931 40.498 39.000 -0.721 0.000 1.199 134 F HN 0.167 nan 8.300 nan 0.000 0.473 135 I N 2.120 122.482 120.570 -0.347 0.000 2.448 135 I HA 0.231 4.393 4.170 -0.013 0.000 0.281 135 I C -1.494 174.512 176.117 -0.186 0.000 1.027 135 I CA -0.517 60.681 61.300 -0.169 0.000 1.111 135 I CB 0.964 38.964 38.000 -0.000 0.000 1.236 135 I HN 0.445 nan 8.210 nan 0.000 0.452 136 W N 4.235 125.548 121.300 0.022 0.000 2.448 136 W HA 0.394 5.045 4.660 -0.014 0.000 0.339 136 W C 0.240 176.780 176.519 0.035 0.000 1.124 136 W CA -0.666 56.717 57.345 0.062 0.000 1.262 136 W CB 0.531 29.948 29.460 -0.070 0.000 1.251 136 W HN 0.314 nan 8.180 nan 0.000 0.597 137 D N 2.657 123.228 120.400 0.285 0.000 2.467 137 D HA 0.072 4.704 4.640 -0.013 0.000 0.220 137 D C 0.837 177.144 176.300 0.011 0.000 1.103 137 D CA -0.332 53.738 54.000 0.116 0.000 0.886 137 D CB 1.008 41.870 40.800 0.104 0.000 1.025 137 D HN 0.329 nan 8.370 nan 0.000 0.514 138 M N 3.602 123.218 119.600 0.027 0.000 2.337 138 M HA -0.164 4.308 4.480 -0.013 0.000 0.261 138 M C 1.169 177.434 176.300 -0.059 0.000 1.067 138 M CA 1.462 56.749 55.300 -0.022 0.000 1.074 138 M CB -0.508 32.113 32.600 0.036 0.000 1.395 138 M HN 0.429 nan 8.290 nan 0.000 0.431 139 N N -0.718 117.951 118.700 -0.050 0.000 2.135 139 N HA -0.098 4.634 4.740 -0.013 0.000 0.186 139 N C 0.493 175.958 175.510 -0.076 0.000 1.027 139 N CA 0.956 53.975 53.050 -0.051 0.000 0.849 139 N CB 0.001 38.470 38.487 -0.030 0.000 1.002 139 N HN 0.323 nan 8.380 nan 0.000 0.425 140 K N -0.076 120.257 120.400 -0.113 0.000 2.570 140 K HA 0.205 4.517 4.320 -0.013 0.000 0.210 140 K C 0.448 176.820 176.600 -0.380 0.000 1.048 140 K CA -0.219 55.976 56.287 -0.153 0.000 1.167 140 K CB 0.495 32.952 32.500 -0.073 0.000 0.892 140 K HN 0.216 nan 8.250 nan 0.000 0.480 141 C N -0.370 118.720 119.300 -0.349 0.000 2.487 141 C HA 0.010 4.462 4.460 -0.013 0.000 0.311 141 C C 2.308 177.258 174.990 -0.066 0.000 1.367 141 C CA 0.606 59.371 59.018 -0.421 0.000 1.865 141 C CB -0.133 27.412 27.740 -0.326 0.000 2.277 141 C HN 0.456 nan 8.230 nan 0.000 0.521 142 T N 0.854 115.382 114.554 -0.043 0.000 2.929 142 T HA -0.133 4.208 4.350 -0.013 0.000 0.271 142 T C 1.320 176.013 174.700 -0.013 0.000 1.085 142 T CA 1.544 63.648 62.100 0.008 0.000 1.125 142 T CB -0.351 68.507 68.868 -0.016 0.000 0.874 142 T HN 0.750 nan 8.240 nan 0.000 0.494 143 E N 1.954 122.130 120.200 -0.040 0.000 1.986 143 E HA -0.178 4.164 4.350 -0.013 0.000 0.229 143 E C 0.455 177.049 176.600 -0.009 0.000 0.997 143 E CA 1.642 58.026 56.400 -0.026 0.000 0.894 143 E CB 0.055 29.736 29.700 -0.032 0.000 0.813 143 E HN 0.525 nan 8.360 nan 0.000 0.549 144 S N -0.512 115.198 115.700 0.016 0.000 2.707 144 S HA 0.375 4.837 4.470 -0.013 0.000 0.312 144 S C -2.347 172.260 174.600 0.011 0.000 1.116 144 S CA -1.348 56.859 58.200 0.011 0.000 1.078 144 S CB 1.873 65.093 63.200 0.033 0.000 0.997 144 S HN 0.065 nan 8.310 nan 0.000 0.477 145 P HA -0.140 nan 4.420 nan 0.000 0.226 145 P C 1.785 179.015 177.300 -0.117 0.000 1.146 145 P CA 1.329 64.250 63.100 -0.298 0.000 0.773 145 P CB -0.136 31.308 31.700 -0.428 0.000 0.772 146 S N 0.010 115.692 115.700 -0.030 0.000 2.565 146 S HA -0.376 4.086 4.470 -0.013 0.000 0.310 146 S C 1.324 175.940 174.600 0.027 0.000 1.244 146 S CA 2.265 60.470 58.200 0.007 0.000 1.170 146 S CB -1.464 61.761 63.200 0.041 0.000 1.179 146 S HN 0.458 nan 8.310 nan 0.000 0.441 147 N N -2.586 116.167 118.700 0.088 0.000 3.676 147 N HA -0.095 4.637 4.740 -0.013 0.000 0.127 147 N C -0.467 175.154 175.510 0.184 0.000 0.938 147 N CA -0.080 53.042 53.050 0.119 0.000 3.118 147 N CB -0.613 37.911 38.487 0.061 0.000 1.194 147 N HN 0.449 nan 8.380 nan 0.000 0.805 148 Y N 2.317 122.720 120.300 0.171 0.000 3.167 148 Y HA -0.140 4.402 4.550 -0.014 0.000 0.354 148 Y C -0.457 175.547 175.900 0.174 0.000 1.253 148 Y CA 1.243 59.465 58.100 0.204 0.000 1.580 148 Y CB 0.348 39.017 38.460 0.348 0.000 1.164 148 Y HN 0.037 nan 8.280 nan 0.000 0.617 149 T N 9.600 123.708 114.554 -0.742 0.000 2.753 149 T HA 0.311 4.653 4.350 -0.013 0.000 0.297 149 T C -2.295 171.750 174.700 -1.091 0.000 0.981 149 T CA -1.122 60.540 62.100 -0.730 0.000 0.956 149 T CB 0.908 69.519 68.868 -0.428 0.000 0.936 149 T HN 0.520 nan 8.240 nan 0.000 0.463 150 P HA 0.345 nan 4.420 nan 0.000 0.277 150 P C -0.559 176.283 177.300 -0.763 0.000 1.276 150 P CA -0.769 61.759 63.100 -0.953 0.000 0.788 150 P CB 0.817 31.569 31.700 -1.580 0.000 1.114 151 L N -0.356 120.556 121.223 -0.518 0.000 2.352 151 L HA 0.562 4.894 4.340 -0.013 0.000 0.269 151 L C -0.287 176.429 176.870 -0.258 0.000 1.034 151 L CA 0.098 54.744 54.840 -0.323 0.000 0.806 151 L CB 1.294 43.272 42.059 -0.135 0.000 1.244 151 L HN 0.344 nan 8.230 nan 0.000 0.447 152 T N 3.675 118.147 114.554 -0.136 0.000 2.876 152 T HA 0.528 4.870 4.350 -0.013 0.000 0.289 152 T C -2.131 172.581 174.700 0.020 0.000 1.014 152 T CA -0.594 61.494 62.100 -0.021 0.000 0.986 152 T CB 1.859 70.731 68.868 0.008 0.000 1.021 152 T HN 0.548 nan 8.240 nan 0.000 0.458 153 P HA 0.274 nan 4.420 nan 0.000 0.213 153 P C 0.272 177.723 177.300 0.252 0.000 1.156 153 P CA 0.340 63.529 63.100 0.149 0.000 0.884 153 P CB 0.055 31.804 31.700 0.082 0.000 0.774 154 G N 0.295 109.271 108.800 0.294 0.000 3.129 154 G HA2 0.039 3.991 3.960 -0.013 0.000 0.385 154 G HA3 0.039 3.991 3.960 -0.013 0.000 0.385 154 G C -0.817 174.257 174.900 0.289 0.000 1.046 154 G CA -0.577 44.690 45.100 0.278 0.000 0.933 154 G HN 0.254 nan 8.290 nan 0.000 0.424 155 Q N 0.290 120.270 119.800 0.299 0.000 2.805 155 Q HA 0.559 4.891 4.340 -0.013 0.000 0.257 155 Q C 0.554 176.559 176.000 0.008 0.000 0.977 155 Q CA 0.182 56.024 55.803 0.065 0.000 0.901 155 Q CB 1.102 29.755 28.738 -0.142 0.000 1.778 155 Q HN 1.631 nan 8.270 nan 0.000 0.441 156 S N 0.366 116.013 115.700 -0.090 0.000 4.158 156 S HA -0.262 4.200 4.470 -0.013 0.000 0.539 156 S C 0.251 174.821 174.600 -0.050 0.000 1.860 156 S CA 2.062 60.187 58.200 -0.125 0.000 4.243 156 S CB -0.611 62.420 63.200 -0.282 0.000 0.295 156 S HN 0.664 nan 8.310 nan 0.000 0.455 157 M N 1.899 121.501 119.600 0.003 0.000 2.167 157 M HA 0.528 5.000 4.480 -0.013 0.000 0.333 157 M C -0.510 175.800 176.300 0.017 0.000 1.030 157 M CA 0.016 55.300 55.300 -0.026 0.000 0.963 157 M CB 1.339 33.854 32.600 -0.141 0.000 1.589 157 M HN 0.740 nan 8.290 nan 0.000 0.431 158 S N 2.478 118.180 115.700 0.003 0.000 2.794 158 S HA 0.913 5.374 4.470 -0.013 0.000 0.299 158 S C -0.206 174.390 174.600 -0.007 0.000 1.179 158 S CA 0.179 58.385 58.200 0.009 0.000 0.838 158 S CB 2.054 65.264 63.200 0.017 0.000 1.206 158 S HN 0.914 nan 8.310 nan 0.000 0.523 159 S N -1.078 114.616 115.700 -0.009 0.000 7.096 159 S HA 0.100 4.562 4.470 -0.013 0.000 0.057 159 S C 0.063 174.654 174.600 -0.016 0.000 1.415 159 S CA 0.552 58.745 58.200 -0.011 0.000 1.148 159 S CB 0.006 63.201 63.200 -0.009 0.000 1.386 159 S HN 1.863 nan 8.310 nan 0.000 0.540 160 V N 2.137 122.042 119.914 -0.016 0.000 4.095 160 V HA 0.344 4.456 4.120 -0.013 0.000 0.341 160 V C -1.275 174.807 176.094 -0.021 0.000 1.692 160 V CA 0.557 62.843 62.300 -0.023 0.000 1.448 160 V CB 0.549 32.363 31.823 -0.016 0.000 1.023 160 V HN 0.630 nan 8.190 nan 0.000 0.431 161 D N 2.733 123.126 120.400 -0.012 0.000 2.358 161 D HA 0.153 4.785 4.640 -0.013 0.000 0.258 161 D C 0.409 176.699 176.300 -0.017 0.000 1.223 161 D CA 0.139 54.137 54.000 -0.002 0.000 0.886 161 D CB 0.832 41.641 40.800 0.015 0.000 1.120 161 D HN 0.744 nan 8.370 nan 0.000 0.482 162 E N 2.063 122.251 120.200 -0.020 0.000 2.200 162 E HA 0.285 4.627 4.350 -0.013 0.000 0.283 162 E C -0.495 176.092 176.600 -0.023 0.000 1.015 162 E CA -1.033 55.342 56.400 -0.042 0.000 0.819 162 E CB 1.225 30.899 29.700 -0.044 0.000 1.081 162 E HN 0.114 nan 8.360 nan 0.000 0.397 163 V N 5.816 125.703 119.914 -0.044 0.000 2.434 163 V HA -0.073 4.039 4.120 -0.013 0.000 0.281 163 V C 1.016 177.105 176.094 -0.007 0.000 1.005 163 V CA 0.486 62.775 62.300 -0.019 0.000 1.089 163 V CB -0.756 31.034 31.823 -0.057 0.000 0.978 163 V HN 0.777 nan 8.190 nan 0.000 0.474 164 I N 1.444 122.030 120.570 0.026 0.000 4.009 164 I HA 0.505 4.667 4.170 -0.013 0.000 0.331 164 I C 0.424 176.579 176.117 0.064 0.000 1.462 164 I CA 0.140 61.468 61.300 0.046 0.000 1.117 164 I CB 0.717 38.752 38.000 0.058 0.000 1.091 164 I HN 0.501 nan 8.210 nan 0.000 0.410 165 S N 1.827 117.563 115.700 0.059 0.000 2.652 165 S HA 0.626 5.088 4.470 -0.013 0.000 0.273 165 S C -1.136 173.511 174.600 0.079 0.000 1.172 165 S CA -0.464 57.783 58.200 0.080 0.000 1.009 165 S CB 1.102 64.356 63.200 0.090 0.000 1.094 165 S HN 0.322 nan 8.310 nan 0.000 0.471 166 L N 3.610 124.873 121.223 0.067 0.000 2.346 166 L HA 0.968 5.300 4.340 -0.013 0.000 0.276 166 L C -0.187 176.750 176.870 0.111 0.000 1.006 166 L CA -0.665 54.185 54.840 0.018 0.000 0.817 166 L CB 1.930 43.919 42.059 -0.117 0.000 1.272 166 L HN 0.777 nan 8.230 nan 0.000 0.421 167 A N 2.781 125.694 122.820 0.154 0.000 2.513 167 A HA 0.542 4.854 4.320 -0.013 0.000 0.296 167 A C -1.581 176.184 177.584 0.303 0.000 1.052 167 A CA -0.570 51.657 52.037 0.316 0.000 0.714 167 A CB 1.228 20.498 19.000 0.450 0.000 1.279 167 A HN 0.645 nan 8.150 nan 0.000 0.397 168 W N 1.236 122.624 121.300 0.146 0.000 2.260 168 W HA 0.306 4.959 4.660 -0.012 0.000 0.366 168 W C 0.560 176.729 176.519 -0.583 0.000 1.315 168 W CA -0.355 56.960 57.345 -0.050 0.000 1.458 168 W CB 1.099 30.535 29.460 -0.040 0.000 1.255 168 W HN 0.872 nan 8.180 nan 0.000 0.671 169 N N 1.205 119.625 118.700 -0.467 0.000 2.514 169 N HA -0.003 4.729 4.740 -0.013 0.000 0.277 169 N C 0.126 175.475 175.510 -0.270 0.000 1.126 169 N CA -0.007 52.465 53.050 -0.963 0.000 0.978 169 N CB 0.895 38.902 38.487 -0.800 0.000 1.106 169 N HN 0.205 nan 8.380 nan 0.000 0.461 170 Q N 1.016 120.720 119.800 -0.160 0.000 2.222 170 Q HA 0.160 4.492 4.340 -0.013 0.000 0.206 170 Q C 0.049 176.075 176.000 0.044 0.000 0.877 170 Q CA 0.055 55.870 55.803 0.020 0.000 0.958 170 Q CB 0.253 29.057 28.738 0.111 0.000 1.075 170 Q HN 0.546 nan 8.270 nan 0.000 0.483 171 S N -1.209 114.489 115.700 -0.004 0.000 2.800 171 S HA 0.351 4.813 4.470 -0.013 0.000 0.266 171 S C -0.830 173.785 174.600 0.025 0.000 1.029 171 S CA -0.357 57.860 58.200 0.028 0.000 1.302 171 S CB 0.366 63.593 63.200 0.045 0.000 1.212 171 S HN 0.204 nan 8.310 nan 0.000 0.683 172 L N 1.702 122.931 121.223 0.010 0.000 2.680 172 L HA 0.507 4.839 4.340 -0.013 0.000 0.260 172 L C 0.817 177.748 176.870 0.101 0.000 0.975 172 L CA -0.395 54.486 54.840 0.068 0.000 0.920 172 L CB 1.166 43.293 42.059 0.113 0.000 1.234 172 L HN 0.069 nan 8.230 nan 0.000 0.429 173 A N 0.562 123.435 122.820 0.088 0.000 2.186 173 A HA -0.201 4.111 4.320 -0.013 0.000 0.219 173 A C 1.930 179.674 177.584 0.265 0.000 1.159 173 A CA 1.590 53.675 52.037 0.080 0.000 0.680 173 A CB -0.820 18.170 19.000 -0.016 0.000 0.787 173 A HN 0.944 nan 8.150 nan 0.000 0.467 174 H N -0.808 118.343 119.070 0.135 0.000 2.387 174 H HA 0.007 4.555 4.556 -0.013 0.000 0.299 174 H C -0.100 175.363 175.328 0.224 0.000 1.090 174 H CA 1.376 57.520 56.048 0.159 0.000 1.332 174 H CB 0.184 30.000 29.762 0.090 0.000 1.386 174 H HN 0.299 nan 8.280 nan 0.000 0.516 175 V N 0.817 120.823 119.914 0.153 0.000 2.919 175 V HA 0.337 4.449 4.120 -0.013 0.000 0.316 175 V C -0.555 175.579 176.094 0.066 0.000 1.077 175 V CA -0.586 61.725 62.300 0.018 0.000 0.977 175 V CB 1.750 33.518 31.823 -0.092 0.000 1.039 175 V HN 0.409 nan 8.190 nan 0.000 0.441 176 F N 0.095 120.035 119.950 -0.018 0.000 2.985 176 F HA 0.986 5.505 4.527 -0.014 0.000 0.322 176 F C -0.746 175.297 175.800 0.404 0.000 1.187 176 F CA -1.148 56.798 58.000 -0.090 0.000 0.910 176 F CB 1.282 39.737 39.000 -0.908 0.000 1.411 176 F HN 0.736 nan 8.300 nan 0.000 0.492 177 A N 0.856 124.124 122.820 0.747 0.000 2.449 177 A HA 0.772 5.084 4.320 -0.013 0.000 0.302 177 A C -1.447 176.428 177.584 0.484 0.000 1.048 177 A CA -0.666 51.707 52.037 0.559 0.000 0.708 177 A CB 1.409 20.641 19.000 0.387 0.000 1.274 177 A HN 0.807 nan 8.150 nan 0.000 0.410 178 S N 0.149 116.125 115.700 0.460 0.000 2.472 178 S HA 0.857 5.319 4.470 -0.013 0.000 0.303 178 S C -0.232 174.495 174.600 0.211 0.000 1.099 178 S CA -0.015 58.385 58.200 0.333 0.000 1.077 178 S CB 1.584 65.064 63.200 0.468 0.000 1.031 178 S HN 1.770 nan 8.310 nan 0.000 0.487 179 A N 1.581 124.482 122.820 0.136 0.000 2.547 179 A HA 0.874 5.186 4.320 -0.013 0.000 0.297 179 A C 0.082 177.709 177.584 0.071 0.000 1.056 179 A CA -0.304 51.787 52.037 0.089 0.000 0.688 179 A CB 1.289 20.329 19.000 0.067 0.000 1.282 179 A HN 0.930 nan 8.150 nan 0.000 0.400 180 G N -0.355 108.482 108.800 0.061 0.000 3.420 180 G HA2 0.468 4.420 3.960 -0.013 0.000 0.183 180 G HA3 0.468 4.420 3.960 -0.013 0.000 0.183 180 G C 0.383 175.309 174.900 0.044 0.000 1.315 180 G CA 0.658 45.788 45.100 0.049 0.000 0.958 180 G HN 1.062 nan 8.290 nan 0.000 0.745 181 S N 0.254 115.981 115.700 0.044 0.000 2.629 181 S HA 0.330 4.792 4.470 -0.013 0.000 0.236 181 S C 0.837 175.468 174.600 0.052 0.000 1.010 181 S CA 0.253 58.478 58.200 0.041 0.000 0.981 181 S CB 0.426 63.647 63.200 0.036 0.000 0.919 181 S HN 0.834 nan 8.310 nan 0.000 0.514 182 S N 2.000 117.742 115.700 0.071 0.000 2.707 182 S HA 0.327 4.789 4.470 -0.013 0.000 0.276 182 S C 0.234 174.904 174.600 0.118 0.000 1.179 182 S CA -0.693 57.576 58.200 0.115 0.000 0.992 182 S CB 0.310 63.596 63.200 0.144 0.000 1.030 182 S HN 0.199 nan 8.310 nan 0.000 0.554 183 N N -0.257 118.551 118.700 0.180 0.000 2.413 183 N HA 0.270 5.002 4.740 -0.013 0.000 0.207 183 N C -1.415 173.858 175.510 -0.396 0.000 1.206 183 N CA 0.048 53.060 53.050 -0.063 0.000 0.832 183 N CB -0.437 37.967 38.487 -0.137 0.000 1.037 183 N HN 0.433 nan 8.380 nan 0.000 0.467 184 F N 0.445 120.295 119.950 -0.167 0.000 2.536 184 F HA 0.604 5.124 4.527 -0.011 0.000 0.322 184 F C -0.194 175.472 175.800 -0.224 0.000 1.144 184 F CA -1.820 55.996 58.000 -0.307 0.000 0.924 184 F CB 1.297 39.952 39.000 -0.575 0.000 1.181 184 F HN -0.146 nan 8.300 nan 0.000 0.438 185 A N 2.105 124.842 122.820 -0.138 0.000 2.274 185 A HA 0.708 5.020 4.320 -0.013 0.000 0.309 185 A C -0.221 177.305 177.584 -0.096 0.000 1.226 185 A CA -0.413 51.554 52.037 -0.117 0.000 0.853 185 A CB 0.502 19.351 19.000 -0.252 0.000 1.146 185 A HN 0.620 nan 8.150 nan 0.000 0.518 186 S N 1.967 117.685 115.700 0.030 0.000 2.489 186 S HA 0.522 4.984 4.470 -0.013 0.000 0.291 186 S C -0.242 174.254 174.600 -0.173 0.000 1.151 186 S CA -0.397 57.772 58.200 -0.052 0.000 1.082 186 S CB 0.573 63.860 63.200 0.146 0.000 1.019 186 S HN 0.535 nan 8.310 nan 0.000 0.492 187 I N 3.075 123.376 120.570 -0.449 0.000 2.354 187 I HA 0.358 4.520 4.170 -0.013 0.000 0.292 187 I C -1.073 174.644 176.117 -0.666 0.000 0.989 187 I CA -0.812 60.285 61.300 -0.340 0.000 1.188 187 I CB 1.004 38.857 38.000 -0.245 0.000 1.342 187 I HN 0.697 nan 8.210 nan 0.000 0.457 188 W N 4.997 126.034 121.300 -0.439 0.000 2.532 188 W HA 0.361 5.013 4.660 -0.013 0.000 0.321 188 W C 0.118 176.342 176.519 -0.491 0.000 1.037 188 W CA -0.566 56.400 57.345 -0.632 0.000 1.220 188 W CB 1.088 29.728 29.460 -1.367 0.000 1.361 188 W HN 0.336 nan 8.180 nan 0.000 0.468 189 D N 3.331 123.645 120.400 -0.143 0.000 2.233 189 D HA 0.242 4.874 4.640 -0.013 0.000 0.240 189 D C 0.307 176.576 176.300 -0.052 0.000 1.074 189 D CA -0.205 53.671 54.000 -0.207 0.000 0.838 189 D CB 1.694 42.377 40.800 -0.196 0.000 1.124 189 D HN 0.465 nan 8.370 nan 0.000 0.475 190 L N 3.236 124.451 121.223 -0.013 0.000 2.477 190 L HA 0.098 4.430 4.340 -0.013 0.000 0.220 190 L C 2.193 179.176 176.870 0.190 0.000 1.106 190 L CA 0.327 55.265 54.840 0.164 0.000 0.851 190 L CB 0.232 42.459 42.059 0.279 0.000 0.994 190 L HN 0.246 nan 8.230 nan 0.000 0.462 191 K N 0.079 120.633 120.400 0.257 0.000 2.314 191 K HA 0.117 4.429 4.320 -0.013 0.000 0.198 191 K C 1.778 178.485 176.600 0.177 0.000 1.045 191 K CA 0.756 57.213 56.287 0.282 0.000 0.988 191 K CB 0.215 32.977 32.500 0.436 0.000 0.783 191 K HN 0.187 nan 8.250 nan 0.000 0.484 192 A N 1.169 124.068 122.820 0.131 0.000 2.308 192 A HA 0.055 4.367 4.320 -0.013 0.000 0.217 192 A C -0.235 177.386 177.584 0.062 0.000 1.216 192 A CA -0.079 52.002 52.037 0.073 0.000 0.864 192 A CB -0.150 18.868 19.000 0.031 0.000 0.902 192 A HN 0.174 nan 8.150 nan 0.000 0.499 193 K N 0.056 120.509 120.400 0.090 0.000 4.430 193 K HA -0.222 4.090 4.320 -0.013 0.000 0.283 193 K C -0.627 176.039 176.600 0.111 0.000 0.845 193 K CA 1.351 57.703 56.287 0.108 0.000 0.819 193 K CB -1.547 31.005 32.500 0.086 0.000 1.735 193 K HN 0.937 nan 8.250 nan 0.000 0.429 194 K N -1.754 118.731 120.400 0.142 0.000 3.035 194 K HA 0.105 4.417 4.320 -0.013 0.000 0.330 194 K C -1.182 175.353 176.600 -0.108 0.000 1.164 194 K CA -1.120 55.230 56.287 0.105 0.000 0.919 194 K CB 0.504 33.008 32.500 0.008 0.000 1.368 194 K HN 0.124 nan 8.250 nan 0.000 0.385 195 E N 1.067 120.971 120.200 -0.493 0.000 2.437 195 E HA 0.101 4.443 4.350 -0.013 0.000 0.263 195 E C 0.277 176.563 176.600 -0.524 0.000 1.030 195 E CA 0.276 56.056 56.400 -1.033 0.000 0.934 195 E CB 1.040 29.957 29.700 -1.305 0.000 0.943 195 E HN 0.668 nan 8.360 nan 0.000 0.444 196 V N 2.104 121.735 119.914 -0.471 0.000 3.485 196 V HA 0.390 4.502 4.120 -0.013 0.000 0.280 196 V C 0.303 176.251 176.094 -0.243 0.000 1.495 196 V CA -0.224 61.909 62.300 -0.279 0.000 1.018 196 V CB 0.045 31.755 31.823 -0.188 0.000 0.818 196 V HN 0.512 nan 8.190 nan 0.000 0.436 197 I N 0.012 120.407 120.570 -0.293 0.000 2.918 197 I HA 0.476 4.638 4.170 -0.013 0.000 0.301 197 I C -1.225 174.816 176.117 -0.126 0.000 1.312 197 I CA -0.566 60.617 61.300 -0.194 0.000 1.007 197 I CB 2.738 40.636 38.000 -0.171 0.000 1.281 197 I HN 0.054 nan 8.210 nan 0.000 0.440 198 H N 5.601 124.563 119.070 -0.180 0.000 2.632 198 H HA 0.449 4.997 4.556 -0.013 0.000 0.258 198 H C -0.843 174.359 175.328 -0.209 0.000 1.278 198 H CA -0.719 55.269 56.048 -0.101 0.000 1.352 198 H CB 0.882 30.690 29.762 0.077 0.000 1.418 198 H HN 0.251 nan 8.280 nan 0.000 0.513 199 L N 3.103 124.105 121.223 -0.369 0.000 2.456 199 L HA 0.112 4.444 4.340 -0.013 0.000 0.272 199 L C 0.261 176.760 176.870 -0.619 0.000 1.189 199 L CA 0.255 54.595 54.840 -0.833 0.000 0.846 199 L CB 0.817 42.091 42.059 -1.308 0.000 1.111 199 L HN 0.572 nan 8.230 nan 0.000 0.475 200 S N 2.270 117.693 115.700 -0.463 0.000 2.550 200 S HA 0.251 4.712 4.470 -0.013 0.000 0.274 200 S C -1.204 173.486 174.600 0.149 0.000 1.110 200 S CA -0.922 57.096 58.200 -0.304 0.000 1.013 200 S CB 0.558 63.332 63.200 -0.709 0.000 1.152 200 S HN 0.435 nan 8.310 nan 0.000 0.450 201 Y N 2.457 122.817 120.300 0.100 0.000 2.320 201 Y HA 0.691 5.240 4.550 -0.001 0.000 0.324 201 Y C 0.866 176.757 175.900 -0.016 0.000 1.190 201 Y CA -0.093 58.081 58.100 0.123 0.000 1.215 201 Y CB 2.080 40.623 38.460 0.140 0.000 1.221 201 Y HN 0.847 nan 8.280 nan 0.000 0.486 202 T N 1.017 115.336 114.554 -0.392 0.000 3.416 202 T HA 0.009 4.351 4.350 -0.013 0.000 0.298 202 T C 0.468 174.841 174.700 -0.544 0.000 0.874 202 T CA 0.038 61.910 62.100 -0.381 0.000 0.901 202 T CB -0.014 68.743 68.868 -0.186 0.000 1.215 202 T HN 0.477 nan 8.240 nan 0.000 0.677 203 S N 2.813 117.954 115.700 -0.933 0.000 2.803 203 S HA 0.116 4.578 4.470 -0.013 0.000 0.228 203 S C -1.464 172.814 174.600 -0.537 0.000 0.953 203 S CA -0.361 57.465 58.200 -0.622 0.000 0.983 203 S CB -0.518 62.453 63.200 -0.381 0.000 0.784 203 S HN 0.321 nan 8.310 nan 0.000 0.498 204 P HA -0.168 nan 4.420 nan 0.000 0.221 204 P C 0.384 177.623 177.300 -0.101 0.000 1.140 204 P CA 1.185 64.159 63.100 -0.210 0.000 0.797 204 P CB -0.209 31.406 31.700 -0.141 0.000 0.756 205 N N -4.135 114.492 118.700 -0.122 0.000 2.965 205 N HA -0.137 4.595 4.740 -0.013 0.000 0.232 205 N C 0.189 175.668 175.510 -0.052 0.000 0.913 205 N CA 1.555 54.564 53.050 -0.067 0.000 0.981 205 N CB -2.244 36.224 38.487 -0.033 0.000 1.077 205 N HN 0.411 nan 8.380 nan 0.000 0.589 206 S N -1.290 114.372 115.700 -0.062 0.000 2.855 206 S HA 0.473 4.935 4.470 -0.013 0.000 0.249 206 S C 0.908 175.473 174.600 -0.058 0.000 1.033 206 S CA 0.357 58.531 58.200 -0.044 0.000 1.038 206 S CB 0.563 63.747 63.200 -0.028 0.000 0.960 206 S HN 0.828 nan 8.310 nan 0.000 0.548 207 G N 2.112 110.861 108.800 -0.084 0.000 2.142 207 G HA2 -0.206 3.745 3.960 -0.013 0.000 0.255 207 G HA3 -0.206 3.745 3.960 -0.013 0.000 0.255 207 G C -0.267 174.586 174.900 -0.078 0.000 0.803 207 G CA 0.570 45.615 45.100 -0.092 0.000 1.195 207 G HN 0.733 nan 8.290 nan 0.000 0.366 208 I N 1.719 122.231 120.570 -0.096 0.000 2.529 208 I HA 0.190 4.352 4.170 -0.013 0.000 0.284 208 I C 0.126 176.193 176.117 -0.082 0.000 1.088 208 I CA -1.186 60.074 61.300 -0.066 0.000 1.062 208 I CB 1.630 39.605 38.000 -0.041 0.000 1.218 208 I HN -0.013 nan 8.210 nan 0.000 0.442 209 K N 6.409 126.768 120.400 -0.068 0.000 2.440 209 K HA 0.027 4.338 4.320 -0.013 0.000 0.275 209 K C -0.131 176.442 176.600 -0.045 0.000 1.082 209 K CA 0.303 56.546 56.287 -0.074 0.000 1.135 209 K CB 0.359 32.828 32.500 -0.051 0.000 0.864 209 K HN 0.566 nan 8.250 nan 0.000 0.479 210 Q N 2.449 122.232 119.800 -0.029 0.000 2.230 210 Q HA 0.152 4.484 4.340 -0.013 0.000 0.248 210 Q C -0.022 175.987 176.000 0.015 0.000 0.915 210 Q CA -0.480 55.342 55.803 0.032 0.000 0.900 210 Q CB 1.554 30.376 28.738 0.140 0.000 1.229 210 Q HN 0.403 nan 8.270 nan 0.000 0.439 211 Q N 1.543 121.355 119.800 0.021 0.000 2.235 211 Q HA 0.430 4.762 4.340 -0.013 0.000 0.250 211 Q C -0.653 175.356 176.000 0.014 0.000 0.909 211 Q CA -0.338 55.471 55.803 0.009 0.000 0.910 211 Q CB 1.149 29.899 28.738 0.020 0.000 1.223 211 Q HN 0.410 nan 8.270 nan 0.000 0.432 212 L N 2.096 123.317 121.223 -0.003 0.000 2.297 212 L HA 0.206 4.538 4.340 -0.013 0.000 0.277 212 L C 0.893 177.769 176.870 0.010 0.000 1.040 212 L CA -0.273 54.565 54.840 -0.003 0.000 0.867 212 L CB 0.755 42.785 42.059 -0.048 0.000 1.244 212 L HN 0.769 nan 8.230 nan 0.000 0.433 213 S N 1.181 116.890 115.700 0.015 0.000 2.478 213 S HA 0.148 4.610 4.470 -0.013 0.000 0.222 213 S C 0.601 175.222 174.600 0.036 0.000 1.008 213 S CA -0.170 58.044 58.200 0.024 0.000 0.928 213 S CB 0.263 63.470 63.200 0.012 0.000 0.781 213 S HN 0.286 nan 8.310 nan 0.000 0.518 214 V N 1.938 121.872 119.914 0.034 0.000 2.876 214 V HA 0.762 4.874 4.120 -0.013 0.000 0.312 214 V C -0.713 175.421 176.094 0.067 0.000 1.085 214 V CA -0.960 61.374 62.300 0.058 0.000 0.945 214 V CB 1.823 33.680 31.823 0.056 0.000 1.017 214 V HN 0.349 nan 8.190 nan 0.000 0.428 215 V N -0.206 119.771 119.914 0.106 0.000 2.686 215 V HA 0.872 4.984 4.120 -0.013 0.000 0.306 215 V C -0.943 175.287 176.094 0.227 0.000 1.065 215 V CA -0.460 61.912 62.300 0.121 0.000 0.894 215 V CB 1.978 33.856 31.823 0.092 0.000 1.004 215 V HN 0.865 nan 8.190 nan 0.000 0.424 216 E N 3.019 123.386 120.200 0.278 0.000 2.291 216 E HA 0.431 4.773 4.350 -0.013 0.000 0.276 216 E C -1.818 175.089 176.600 0.510 0.000 0.896 216 E CA -0.302 56.353 56.400 0.425 0.000 0.774 216 E CB 2.035 31.987 29.700 0.420 0.000 1.227 216 E HN 0.765 nan 8.360 nan 0.000 0.413 217 W N 1.853 123.290 121.300 0.228 0.000 2.213 217 W HA 0.235 4.889 4.660 -0.010 0.000 0.356 217 W C 1.101 177.423 176.519 -0.329 0.000 1.273 217 W CA -0.274 57.127 57.345 0.092 0.000 1.391 217 W CB 0.160 29.674 29.460 0.089 0.000 1.187 217 W HN 0.391 nan 8.180 nan 0.000 0.649 218 H N 4.338 123.103 119.070 -0.509 0.000 2.764 218 H HA 0.052 4.599 4.556 -0.014 0.000 0.341 218 H C -1.406 173.562 175.328 -0.601 0.000 1.072 218 H CA -1.421 53.768 56.048 -1.432 0.000 1.444 218 H CB 1.294 30.630 29.762 -0.710 0.000 1.458 218 H HN 0.096 nan 8.280 nan 0.000 0.572 219 P HA -0.022 nan 4.420 nan 0.000 0.239 219 P C -0.064 177.298 177.300 0.103 0.000 1.184 219 P CA 0.964 64.000 63.100 -0.107 0.000 0.760 219 P CB 0.522 32.157 31.700 -0.110 0.000 0.884 220 K N -1.581 119.042 120.400 0.371 0.000 2.826 220 K HA 0.083 4.395 4.320 -0.013 0.000 0.195 220 K C 0.695 177.361 176.600 0.110 0.000 1.516 220 K CA -0.223 56.198 56.287 0.224 0.000 1.213 220 K CB 0.009 32.641 32.500 0.221 0.000 1.762 220 K HN -0.047 nan 8.250 nan 0.000 0.583 221 N N 1.808 120.439 118.700 -0.115 0.000 2.452 221 N HA -0.018 4.714 4.740 -0.013 0.000 0.266 221 N C 0.598 176.102 175.510 -0.010 0.000 1.175 221 N CA -0.099 52.808 53.050 -0.238 0.000 0.945 221 N CB 0.807 38.926 38.487 -0.613 0.000 1.063 221 N HN 0.137 nan 8.380 nan 0.000 0.472 222 S N 1.595 117.332 115.700 0.063 0.000 2.660 222 S HA -0.035 4.426 4.470 -0.013 0.000 0.228 222 S C 0.360 175.131 174.600 0.285 0.000 0.966 222 S CA 0.245 58.537 58.200 0.154 0.000 0.940 222 S CB 0.030 63.294 63.200 0.107 0.000 0.773 222 S HN 0.600 nan 8.310 nan 0.000 0.535 223 T N 1.500 116.185 114.554 0.217 0.000 3.571 223 T HA 0.377 4.719 4.350 -0.013 0.000 0.292 223 T C -0.323 174.463 174.700 0.143 0.000 0.994 223 T CA -0.589 61.635 62.100 0.206 0.000 0.996 223 T CB 0.180 69.119 68.868 0.119 0.000 1.185 223 T HN 0.285 nan 8.240 nan 0.000 0.482 224 R N 1.021 121.634 120.500 0.187 0.000 2.515 224 R HA 0.670 5.002 4.340 -0.013 0.000 0.291 224 R C -1.543 174.815 176.300 0.097 0.000 1.046 224 R CA -0.635 55.557 56.100 0.154 0.000 0.914 224 R CB 2.506 32.943 30.300 0.229 0.000 1.191 224 R HN 0.069 nan 8.270 nan 0.000 0.435 225 V N 1.347 121.238 119.914 -0.039 0.000 2.735 225 V HA 0.686 4.798 4.120 -0.013 0.000 0.310 225 V C -0.113 176.095 176.094 0.190 0.000 1.061 225 V CA -1.071 61.112 62.300 -0.194 0.000 0.913 225 V CB 1.949 33.269 31.823 -0.839 0.000 1.005 225 V HN 0.889 nan 8.190 nan 0.000 0.428 226 A N 2.052 125.048 122.820 0.294 0.000 2.309 226 A HA 0.761 5.073 4.320 -0.013 0.000 0.298 226 A C 0.102 177.768 177.584 0.137 0.000 1.165 226 A CA -0.313 51.884 52.037 0.267 0.000 0.821 226 A CB 0.765 19.947 19.000 0.304 0.000 1.102 226 A HN 0.782 nan 8.150 nan 0.000 0.500 227 T N 2.177 116.812 114.554 0.135 0.000 3.009 227 T HA 0.534 4.876 4.350 -0.013 0.000 0.346 227 T C 0.124 174.849 174.700 0.042 0.000 1.092 227 T CA 0.146 62.294 62.100 0.080 0.000 1.080 227 T CB 0.616 69.560 68.868 0.126 0.000 1.037 227 T HN 1.070 nan 8.240 nan 0.000 0.487 228 A N 3.054 125.882 122.820 0.013 0.000 2.351 228 A HA 0.694 5.006 4.320 -0.013 0.000 0.257 228 A C 0.726 178.308 177.584 -0.003 0.000 1.087 228 A CA -0.245 51.782 52.037 -0.017 0.000 0.798 228 A CB 0.284 19.273 19.000 -0.017 0.000 1.033 228 A HN 0.609 nan 8.150 nan 0.000 0.488 229 T N 0.493 115.043 114.554 -0.007 0.000 2.927 229 T HA 0.516 4.857 4.350 -0.013 0.000 0.281 229 T C 1.401 176.099 174.700 -0.003 0.000 0.998 229 T CA 0.318 62.426 62.100 0.014 0.000 1.019 229 T CB 1.669 70.561 68.868 0.039 0.000 1.061 229 T HN 0.828 nan 8.240 nan 0.000 0.518 230 G N 0.334 109.136 108.800 0.003 0.000 2.651 230 G HA2 0.092 4.044 3.960 -0.013 0.000 0.207 230 G HA3 0.092 4.044 3.960 -0.013 0.000 0.207 230 G C 0.750 175.644 174.900 -0.011 0.000 1.131 230 G CA -0.005 45.086 45.100 -0.015 0.000 0.816 230 G HN 0.749 nan 8.290 nan 0.000 0.534 231 S N 0.724 116.430 115.700 0.010 0.000 2.715 231 S HA -0.104 4.358 4.470 -0.013 0.000 0.318 231 S C 0.916 175.523 174.600 0.013 0.000 1.242 231 S CA 0.284 58.494 58.200 0.016 0.000 1.044 231 S CB 0.340 63.557 63.200 0.028 0.000 0.760 231 S HN 0.259 nan 8.310 nan 0.000 0.501 232 D N 2.792 123.201 120.400 0.014 0.000 2.378 232 D HA 0.127 4.759 4.640 -0.013 0.000 0.227 232 D C -0.182 176.136 176.300 0.031 0.000 1.012 232 D CA 0.791 54.801 54.000 0.017 0.000 0.905 232 D CB 0.035 40.850 40.800 0.025 0.000 0.895 232 D HN 0.399 nan 8.370 nan 0.000 0.532 233 N N 0.590 119.311 118.700 0.034 0.000 2.369 233 N HA 0.072 4.804 4.740 -0.013 0.000 0.287 233 N C -1.430 174.108 175.510 0.048 0.000 1.067 233 N CA -0.356 52.719 53.050 0.042 0.000 0.888 233 N CB 1.837 40.344 38.487 0.034 0.000 1.616 233 N HN -0.061 nan 8.380 nan 0.000 0.482 234 D N 1.336 121.771 120.400 0.060 0.000 2.990 234 D HA -0.095 4.537 4.640 -0.013 0.000 0.245 234 D C -2.546 173.801 176.300 0.077 0.000 1.120 234 D CA -0.052 53.990 54.000 0.069 0.000 0.838 234 D CB 0.071 40.907 40.800 0.061 0.000 1.000 234 D HN 0.254 nan 8.370 nan 0.000 0.420 235 P HA 0.376 nan 4.420 nan 0.000 0.281 235 P C -0.767 176.569 177.300 0.060 0.000 1.249 235 P CA -0.334 62.812 63.100 0.076 0.000 0.810 235 P CB 1.621 33.382 31.700 0.102 0.000 1.008 236 S N 1.004 116.706 115.700 0.003 0.000 2.638 236 S HA 0.423 4.885 4.470 -0.013 0.000 0.274 236 S C 0.692 175.185 174.600 -0.178 0.000 1.157 236 S CA -0.340 57.802 58.200 -0.097 0.000 0.826 236 S CB 1.167 64.306 63.200 -0.101 0.000 1.139 236 S HN 0.266 nan 8.310 nan 0.000 0.474 237 I N 0.509 120.888 120.570 -0.319 0.000 3.445 237 I HA 0.365 4.527 4.170 -0.013 0.000 0.288 237 I C -0.219 175.749 176.117 -0.250 0.000 1.198 237 I CA 0.224 61.335 61.300 -0.315 0.000 1.417 237 I CB -0.268 37.418 38.000 -0.523 0.000 1.205 237 I HN 0.550 nan 8.210 nan 0.000 0.448 238 L N 2.837 123.853 121.223 -0.345 0.000 3.086 238 L HA -0.186 4.146 4.340 -0.013 0.000 0.560 238 L C -1.092 175.627 176.870 -0.253 0.000 1.001 238 L CA -0.149 54.446 54.840 -0.409 0.000 1.293 238 L CB -0.968 40.814 42.059 -0.462 0.000 1.368 238 L HN 0.050 nan 8.230 nan 0.000 0.663 239 I N 3.031 123.433 120.570 -0.280 0.000 2.315 239 I HA 0.267 4.429 4.170 -0.013 0.000 0.291 239 I C 0.177 176.206 176.117 -0.146 0.000 1.006 239 I CA -0.179 61.080 61.300 -0.068 0.000 1.265 239 I CB 0.862 38.849 38.000 -0.021 0.000 1.387 239 I HN 0.367 nan 8.210 nan 0.000 0.475 240 W N 4.617 125.893 121.300 -0.040 0.000 2.496 240 W HA 0.376 5.027 4.660 -0.014 0.000 0.327 240 W C 0.328 176.829 176.519 -0.030 0.000 1.086 240 W CA -0.433 56.874 57.345 -0.062 0.000 1.222 240 W CB 0.914 30.305 29.460 -0.115 0.000 1.304 240 W HN 0.340 nan 8.180 nan 0.000 0.547 241 D N 3.289 123.801 120.400 0.188 0.000 2.446 241 D HA 0.167 4.799 4.640 -0.013 0.000 0.251 241 D C 0.645 177.022 176.300 0.128 0.000 1.137 241 D CA -0.235 53.842 54.000 0.127 0.000 0.890 241 D CB 1.027 41.875 40.800 0.081 0.000 1.071 241 D HN 0.443 nan 8.370 nan 0.000 0.528 242 L N 2.863 124.147 121.223 0.102 0.000 2.814 242 L HA -0.058 4.274 4.340 -0.013 0.000 0.248 242 L C 2.003 178.916 176.870 0.072 0.000 1.169 242 L CA 0.398 55.282 54.840 0.073 0.000 0.872 242 L CB -0.351 41.718 42.059 0.018 0.000 1.029 242 L HN 0.124 nan 8.230 nan 0.000 0.452 243 R N 0.497 121.042 120.500 0.075 0.000 2.236 243 R HA 0.036 4.368 4.340 -0.013 0.000 0.208 243 R C 0.587 176.922 176.300 0.058 0.000 1.036 243 R CA 0.555 56.691 56.100 0.059 0.000 1.001 243 R CB 0.138 30.469 30.300 0.052 0.000 0.896 243 R HN 0.386 nan 8.270 nan 0.000 0.464 244 N N -0.816 117.930 118.700 0.077 0.000 2.793 244 N HA 0.134 4.866 4.740 -0.013 0.000 0.251 244 N C -1.103 174.495 175.510 0.147 0.000 1.308 244 N CA -0.165 52.935 53.050 0.083 0.000 0.781 244 N CB 1.245 39.766 38.487 0.057 0.000 1.439 244 N HN 0.048 nan 8.380 nan 0.000 0.562 245 A N 2.486 125.400 122.820 0.156 0.000 2.416 245 A HA 0.120 4.432 4.320 -0.013 0.000 0.252 245 A C 0.552 178.333 177.584 0.328 0.000 1.353 245 A CA -0.056 52.134 52.037 0.255 0.000 0.996 245 A CB -0.324 18.729 19.000 0.088 0.000 0.961 245 A HN 0.694 nan 8.150 nan 0.000 0.523 246 N N -0.596 118.255 118.700 0.252 0.000 2.332 246 N HA 0.062 4.794 4.740 -0.013 0.000 0.190 246 N C -0.400 175.196 175.510 0.144 0.000 1.117 246 N CA 0.652 53.823 53.050 0.201 0.000 0.883 246 N CB 0.707 39.256 38.487 0.104 0.000 1.089 246 N HN 0.288 nan 8.380 nan 0.000 0.480 247 T N 1.931 116.500 114.554 0.024 0.000 2.956 247 T HA 0.310 4.652 4.350 -0.013 0.000 0.312 247 T C -2.964 171.476 174.700 -0.434 0.000 1.151 247 T CA -1.027 60.964 62.100 -0.180 0.000 1.024 247 T CB 3.096 71.909 68.868 -0.092 0.000 1.140 247 T HN -0.086 nan 8.240 nan 0.000 0.473 248 P HA 0.144 nan 4.420 nan 0.000 0.271 248 P C 0.800 177.842 177.300 -0.431 0.000 1.233 248 P CA -0.352 62.201 63.100 -0.912 0.000 0.764 248 P CB 0.853 31.896 31.700 -1.096 0.000 0.825 249 L N 1.573 122.620 121.223 -0.293 0.000 2.549 249 L HA -0.086 4.246 4.340 -0.013 0.000 0.230 249 L C 0.444 177.229 176.870 -0.142 0.000 1.162 249 L CA 1.497 56.251 54.840 -0.144 0.000 0.834 249 L CB -0.048 41.981 42.059 -0.050 0.000 0.947 249 L HN 0.429 nan 8.230 nan 0.000 0.452 250 Q N -0.924 118.745 119.800 -0.218 0.000 2.666 250 Q HA 0.317 4.649 4.340 -0.013 0.000 0.276 250 Q C -1.609 174.226 176.000 -0.276 0.000 0.952 250 Q CA -0.513 55.176 55.803 -0.190 0.000 0.850 250 Q CB 1.782 30.445 28.738 -0.125 0.000 1.512 250 Q HN -0.030 nan 8.270 nan 0.000 0.395 251 T N 3.107 117.518 114.554 -0.237 0.000 2.985 251 T HA 0.453 4.795 4.350 -0.013 0.000 0.315 251 T C -0.714 173.845 174.700 -0.235 0.000 1.001 251 T CA -0.509 61.421 62.100 -0.283 0.000 1.016 251 T CB 0.241 68.961 68.868 -0.245 0.000 0.993 251 T HN 0.501 nan 8.240 nan 0.000 0.454 252 L N 4.098 125.109 121.223 -0.354 0.000 2.363 252 L HA 0.342 4.674 4.340 -0.013 0.000 0.286 252 L C 0.845 177.503 176.870 -0.353 0.000 1.106 252 L CA -0.442 54.125 54.840 -0.455 0.000 0.859 252 L CB -0.110 41.298 42.059 -1.083 0.000 1.223 252 L HN 0.548 nan 8.230 nan 0.000 0.446 253 N N 2.023 120.696 118.700 -0.044 0.000 2.491 253 N HA 0.139 4.871 4.740 -0.013 0.000 0.279 253 N C -0.251 175.387 175.510 0.213 0.000 1.236 253 N CA -0.517 52.567 53.050 0.056 0.000 0.982 253 N CB 0.904 39.421 38.487 0.049 0.000 1.194 253 N HN 0.465 nan 8.380 nan 0.000 0.582 254 Q N -0.661 119.229 119.800 0.151 0.000 2.398 254 Q HA -0.224 4.108 4.340 -0.013 0.000 0.367 254 Q C 0.531 176.632 176.000 0.169 0.000 1.337 254 Q CA 0.670 56.556 55.803 0.138 0.000 1.130 254 Q CB -1.371 27.421 28.738 0.089 0.000 1.320 254 Q HN 0.785 nan 8.270 nan 0.000 0.352 255 G N -0.547 108.403 108.800 0.251 0.000 2.766 255 G HA2 0.032 3.984 3.960 -0.013 0.000 0.201 255 G HA3 0.032 3.984 3.960 -0.013 0.000 0.201 255 G C 0.046 174.909 174.900 -0.062 0.000 1.177 255 G CA -0.294 44.879 45.100 0.121 0.000 0.773 255 G HN 0.406 nan 8.290 nan 0.000 0.648 256 H N 0.421 119.623 119.070 0.220 0.000 2.508 256 H HA 0.410 4.957 4.556 -0.015 0.000 0.358 256 H C 0.828 176.207 175.328 0.085 0.000 1.212 256 H CA 0.143 56.269 56.048 0.130 0.000 1.356 256 H CB 1.993 31.832 29.762 0.129 0.000 1.525 256 H HN 0.277 nan 8.280 nan 0.000 0.578 257 Q N 0.859 120.778 119.800 0.199 0.000 2.385 257 Q HA 0.136 4.468 4.340 -0.013 0.000 0.195 257 Q C 0.196 176.254 176.000 0.096 0.000 0.977 257 Q CA 0.248 56.121 55.803 0.116 0.000 0.856 257 Q CB 0.585 29.375 28.738 0.086 0.000 0.986 257 Q HN 0.440 nan 8.270 nan 0.000 0.558 258 K N 0.684 121.132 120.400 0.080 0.000 2.155 258 K HA 0.319 4.631 4.320 -0.013 0.000 0.237 258 K C 0.452 177.053 176.600 0.002 0.000 1.040 258 K CA -0.246 56.063 56.287 0.036 0.000 0.912 258 K CB 0.110 32.626 32.500 0.027 0.000 1.137 258 K HN 0.120 nan 8.250 nan 0.000 0.498 259 G N 0.479 109.250 108.800 -0.048 0.000 2.825 259 G HA2 0.018 3.970 3.960 -0.013 0.000 0.241 259 G HA3 0.018 3.970 3.960 -0.013 0.000 0.241 259 G C 0.005 174.800 174.900 -0.175 0.000 1.239 259 G CA -0.306 44.740 45.100 -0.090 0.000 0.859 259 G HN 0.400 nan 8.290 nan 0.000 0.598 260 I N -0.666 119.804 120.570 -0.168 0.000 2.924 260 I HA 0.312 4.473 4.170 -0.013 0.000 0.316 260 I C 0.422 176.415 176.117 -0.207 0.000 1.014 260 I CA -0.768 60.389 61.300 -0.239 0.000 1.106 260 I CB 1.861 39.771 38.000 -0.150 0.000 1.311 260 I HN 0.328 nan 8.210 nan 0.000 0.502 261 L N 1.252 122.365 121.223 -0.183 0.000 2.598 261 L HA 0.272 4.603 4.340 -0.013 0.000 0.205 261 L C 0.236 177.100 176.870 -0.009 0.000 1.054 261 L CA 0.749 55.524 54.840 -0.108 0.000 0.934 261 L CB 0.167 42.136 42.059 -0.150 0.000 1.704 261 L HN 0.527 nan 8.230 nan 0.000 0.491 262 S N -0.099 115.602 115.700 0.002 0.000 2.526 262 S HA 0.788 5.250 4.470 -0.013 0.000 0.293 262 S C -1.313 173.326 174.600 0.065 0.000 1.092 262 S CA -0.453 57.779 58.200 0.053 0.000 0.980 262 S CB 1.031 64.271 63.200 0.068 0.000 1.048 262 S HN 0.059 nan 8.310 nan 0.000 0.483 263 L N 3.387 124.669 121.223 0.099 0.000 2.406 263 L HA 0.556 4.888 4.340 -0.013 0.000 0.272 263 L C -1.405 175.572 176.870 0.179 0.000 0.980 263 L CA -0.716 54.199 54.840 0.125 0.000 0.831 263 L CB 2.113 44.251 42.059 0.133 0.000 1.253 263 L HN 0.612 nan 8.230 nan 0.000 0.406 264 D N 2.663 123.160 120.400 0.162 0.000 2.505 264 D HA 0.181 4.813 4.640 -0.013 0.000 0.250 264 D C -1.442 175.101 176.300 0.405 0.000 1.164 264 D CA -0.219 53.926 54.000 0.242 0.000 0.870 264 D CB 1.601 42.461 40.800 0.098 0.000 1.160 264 D HN 0.291 nan 8.370 nan 0.000 0.549 265 W N 6.814 128.296 121.300 0.304 0.000 2.317 265 W HA 0.333 4.986 4.660 -0.013 0.000 0.327 265 W C -0.195 176.547 176.519 0.371 0.000 1.036 265 W CA -1.469 56.072 57.345 0.326 0.000 1.419 265 W CB 0.101 29.705 29.460 0.240 0.000 1.253 265 W HN 0.346 nan 8.180 nan 0.000 0.392 266 C N 4.437 124.236 119.300 0.832 0.000 2.468 266 C HA -0.264 4.188 4.460 -0.013 0.000 0.389 266 C C 2.138 177.313 174.990 0.307 0.000 1.384 266 C CA 1.250 60.493 59.018 0.375 0.000 1.617 266 C CB -0.167 27.557 27.740 -0.026 0.000 2.572 266 C HN 0.828 nan 8.230 nan 0.000 0.592 267 H N 0.784 119.887 119.070 0.055 0.000 2.379 267 H HA 0.051 4.599 4.556 -0.014 0.000 0.308 267 H C 2.043 177.366 175.328 -0.008 0.000 1.047 267 H CA 1.623 57.678 56.048 0.013 0.000 1.371 267 H CB 0.071 29.828 29.762 -0.009 0.000 1.449 267 H HN 0.756 nan 8.280 nan 0.000 0.564 268 Q N 0.149 119.910 119.800 -0.065 0.000 2.135 268 Q HA -0.073 4.259 4.340 -0.013 0.000 0.204 268 Q C -0.052 176.008 176.000 0.101 0.000 0.981 268 Q CA 1.161 56.932 55.803 -0.052 0.000 0.856 268 Q CB -0.129 28.499 28.738 -0.184 0.000 0.902 268 Q HN 0.414 nan 8.270 nan 0.000 0.425 269 D N -0.188 120.313 120.400 0.168 0.000 2.457 269 D HA 0.103 4.735 4.640 -0.013 0.000 0.240 269 D C 0.144 176.498 176.300 0.089 0.000 1.041 269 D CA -0.370 53.695 54.000 0.109 0.000 0.861 269 D CB 1.627 42.526 40.800 0.164 0.000 1.394 269 D HN 0.168 nan 8.370 nan 0.000 0.473 270 E N 1.311 121.506 120.200 -0.009 0.000 2.489 270 E HA -0.015 4.327 4.350 -0.013 0.000 0.204 270 E C -0.085 176.803 176.600 0.480 0.000 1.006 270 E CA 0.023 56.550 56.400 0.211 0.000 0.936 270 E CB 0.106 29.808 29.700 0.004 0.000 1.002 270 E HN 0.305 nan 8.360 nan 0.000 0.488 271 H N 0.993 120.184 119.070 0.202 0.000 2.524 271 H HA 0.408 4.956 4.556 -0.013 0.000 0.299 271 H C -0.498 174.875 175.328 0.076 0.000 1.074 271 H CA -0.173 55.944 56.048 0.114 0.000 1.115 271 H CB 0.095 29.899 29.762 0.070 0.000 1.522 271 H HN 0.115 nan 8.280 nan 0.000 0.543 272 L N 1.676 123.028 121.223 0.216 0.000 2.471 272 L HA 0.232 4.564 4.340 -0.013 0.000 0.263 272 L C -1.091 175.952 176.870 0.288 0.000 0.985 272 L CA -0.760 54.207 54.840 0.212 0.000 0.868 272 L CB 2.249 44.403 42.059 0.159 0.000 1.203 272 L HN -0.013 nan 8.230 nan 0.000 0.429 273 L N 4.519 125.853 121.223 0.185 0.000 2.305 273 L HA 0.549 4.881 4.340 -0.013 0.000 0.284 273 L C -0.728 176.292 176.870 0.249 0.000 1.013 273 L CA -0.085 54.836 54.840 0.135 0.000 0.819 273 L CB 1.493 43.429 42.059 -0.205 0.000 1.227 273 L HN 0.427 nan 8.230 nan 0.000 0.417 274 L N 3.403 124.710 121.223 0.140 0.000 2.399 274 L HA 0.580 4.912 4.340 -0.013 0.000 0.266 274 L C 0.102 177.031 176.870 0.099 0.000 1.114 274 L CA -0.268 54.541 54.840 -0.052 0.000 0.804 274 L CB 1.685 43.410 42.059 -0.555 0.000 1.146 274 L HN 0.761 nan 8.230 nan 0.000 0.451 275 S N 1.277 117.079 115.700 0.171 0.000 2.649 275 S HA 0.452 4.914 4.470 -0.013 0.000 0.274 275 S C -1.162 173.593 174.600 0.259 0.000 1.176 275 S CA -0.453 57.919 58.200 0.287 0.000 0.988 275 S CB 1.578 65.159 63.200 0.635 0.000 1.071 275 S HN 0.585 nan 8.310 nan 0.000 0.478 276 S N 3.222 118.979 115.700 0.096 0.000 2.521 276 S HA 0.919 5.380 4.470 -0.013 0.000 0.295 276 S C 0.159 174.657 174.600 -0.169 0.000 1.098 276 S CA 0.142 58.358 58.200 0.026 0.000 0.999 276 S CB 1.254 64.499 63.200 0.075 0.000 1.034 276 S HN 1.108 nan 8.310 nan 0.000 0.483 277 G N 2.251 110.883 108.800 -0.280 0.000 3.183 277 G HA2 0.374 4.326 3.960 -0.013 0.000 0.247 277 G HA3 0.374 4.326 3.960 -0.013 0.000 0.247 277 G C -0.317 174.372 174.900 -0.352 0.000 1.211 277 G CA -0.703 44.170 45.100 -0.379 0.000 0.835 277 G HN 0.634 nan 8.290 nan 0.000 0.604 278 R N 0.812 121.073 120.500 -0.398 0.000 2.325 278 R HA 0.151 4.483 4.340 -0.013 0.000 0.214 278 R C -0.293 175.957 176.300 -0.083 0.000 0.961 278 R CA 0.397 56.226 56.100 -0.451 0.000 1.086 278 R CB -0.105 29.919 30.300 -0.460 0.000 1.037 278 R HN 0.608 nan 8.270 nan 0.000 0.493 279 D N -0.564 119.831 120.400 -0.007 0.000 2.423 279 D HA -0.021 4.611 4.640 -0.013 0.000 0.235 279 D C -0.150 176.236 176.300 0.144 0.000 1.011 279 D CA -0.834 53.229 54.000 0.104 0.000 0.963 279 D CB 0.481 41.357 40.800 0.127 0.000 1.349 279 D HN -0.103 nan 8.370 nan 0.000 0.508 280 N N -0.282 118.508 118.700 0.151 0.000 2.715 280 N HA -0.021 4.711 4.740 -0.013 0.000 0.254 280 N C -0.555 175.045 175.510 0.150 0.000 1.306 280 N CA 0.002 53.143 53.050 0.152 0.000 0.956 280 N CB -0.278 38.285 38.487 0.127 0.000 1.296 280 N HN 0.324 nan 8.380 nan 0.000 0.512 281 T N -0.522 114.141 114.554 0.181 0.000 2.912 281 T HA 0.457 4.799 4.350 -0.013 0.000 0.299 281 T C -1.323 173.543 174.700 0.277 0.000 1.052 281 T CA -0.530 61.690 62.100 0.200 0.000 0.996 281 T CB 1.667 70.634 68.868 0.165 0.000 1.070 281 T HN -0.056 nan 8.240 nan 0.000 0.465 282 V N 5.558 125.633 119.914 0.268 0.000 2.487 282 V HA 0.612 4.723 4.120 -0.013 0.000 0.298 282 V C -0.418 175.838 176.094 0.270 0.000 1.028 282 V CA -0.759 61.713 62.300 0.286 0.000 0.860 282 V CB 1.484 33.474 31.823 0.278 0.000 0.991 282 V HN 0.730 nan 8.190 nan 0.000 0.427 283 L N 4.717 126.068 121.223 0.213 0.000 2.333 283 L HA 0.683 5.015 4.340 -0.013 0.000 0.269 283 L C -1.082 175.810 176.870 0.038 0.000 1.010 283 L CA -0.940 53.901 54.840 0.002 0.000 0.818 283 L CB 2.212 44.080 42.059 -0.319 0.000 1.306 283 L HN 0.493 nan 8.230 nan 0.000 0.430 284 L N 1.199 122.376 121.223 -0.078 0.000 2.372 284 L HA 0.557 4.889 4.340 -0.013 0.000 0.273 284 L C -1.585 175.246 176.870 -0.065 0.000 0.989 284 L CA -0.068 54.810 54.840 0.064 0.000 0.841 284 L CB 1.162 43.352 42.059 0.217 0.000 1.225 284 L HN 0.380 nan 8.230 nan 0.000 0.414 285 W N 2.540 123.849 121.300 0.014 0.000 2.578 285 W HA 0.523 5.174 4.660 -0.015 0.000 0.364 285 W C 0.091 176.593 176.519 -0.028 0.000 1.144 285 W CA -0.535 56.799 57.345 -0.018 0.000 1.242 285 W CB 0.903 30.327 29.460 -0.060 0.000 1.382 285 W HN 0.619 nan 8.180 nan 0.000 0.625 286 N N 2.105 120.955 118.700 0.251 0.000 2.898 286 N HA 0.295 5.027 4.740 -0.013 0.000 0.245 286 N C -1.645 173.890 175.510 0.043 0.000 1.185 286 N CA -1.900 51.219 53.050 0.115 0.000 0.879 286 N CB 1.053 39.585 38.487 0.075 0.000 1.157 286 N HN -0.043 nan 8.380 nan 0.000 0.503 287 P HA -0.204 nan 4.420 nan 0.000 0.225 287 P C 0.583 177.841 177.300 -0.070 0.000 1.141 287 P CA 0.987 63.977 63.100 -0.183 0.000 0.774 287 P CB 0.554 31.926 31.700 -0.546 0.000 0.760 288 E N 0.732 120.906 120.200 -0.043 0.000 2.004 288 E HA -0.120 4.222 4.350 -0.013 0.000 0.193 288 E C 2.233 178.799 176.600 -0.056 0.000 0.985 288 E CA 1.678 58.044 56.400 -0.056 0.000 0.832 288 E CB -0.113 29.431 29.700 -0.259 0.000 0.787 288 E HN 0.248 nan 8.360 nan 0.000 0.466 289 S N -0.265 115.390 115.700 -0.075 0.000 2.341 289 S HA 0.122 4.584 4.470 -0.013 0.000 0.204 289 S C 1.353 175.934 174.600 -0.033 0.000 1.038 289 S CA 1.060 59.224 58.200 -0.059 0.000 1.013 289 S CB 0.221 63.376 63.200 -0.075 0.000 0.994 289 S HN 0.550 nan 8.310 nan 0.000 0.430 290 A N -0.335 122.492 122.820 0.011 0.000 2.407 290 A HA 0.164 4.476 4.320 -0.013 0.000 0.220 290 A C -0.233 177.485 177.584 0.223 0.000 2.888 290 A CA -0.294 51.797 52.037 0.090 0.000 1.579 290 A CB -1.479 17.549 19.000 0.046 0.000 0.161 290 A HN 0.520 nan 8.150 nan 0.000 0.557 291 E N 1.090 121.379 120.200 0.148 0.000 2.502 291 E HA 0.091 4.433 4.350 -0.013 0.000 0.261 291 E C 0.030 176.797 176.600 0.278 0.000 0.974 291 E CA 0.284 56.833 56.400 0.248 0.000 0.936 291 E CB 0.376 30.151 29.700 0.126 0.000 0.926 291 E HN 0.496 nan 8.360 nan 0.000 0.459 292 Q N 2.788 122.714 119.800 0.210 0.000 2.337 292 Q HA 0.098 4.429 4.340 -0.013 0.000 0.255 292 Q C 0.681 176.589 176.000 -0.155 0.000 0.997 292 Q CA -0.251 55.413 55.803 -0.231 0.000 0.925 292 Q CB 0.696 29.111 28.738 -0.539 0.000 1.212 292 Q HN 0.599 nan 8.270 nan 0.000 0.436 293 L N 1.628 122.764 121.223 -0.145 0.000 2.007 293 L HA -0.019 4.313 4.340 -0.013 0.000 0.205 293 L C 0.912 177.646 176.870 -0.226 0.000 1.073 293 L CA 0.647 55.423 54.840 -0.107 0.000 0.744 293 L CB -0.174 41.856 42.059 -0.048 0.000 0.898 293 L HN 0.580 nan 8.230 nan 0.000 0.435 294 S N -1.841 113.685 115.700 -0.289 0.000 2.565 294 S HA 0.310 4.772 4.470 -0.013 0.000 0.269 294 S C -1.036 173.307 174.600 -0.429 0.000 1.153 294 S CA -0.854 57.101 58.200 -0.408 0.000 0.835 294 S CB 2.101 64.984 63.200 -0.530 0.000 1.122 294 S HN 0.164 nan 8.310 nan 0.000 0.462 295 Q N 1.495 121.030 119.800 -0.442 0.000 2.413 295 Q HA 0.488 4.820 4.340 -0.013 0.000 0.258 295 Q C -1.736 174.128 176.000 -0.226 0.000 1.037 295 Q CA -0.662 54.983 55.803 -0.263 0.000 0.764 295 Q CB 0.414 29.017 28.738 -0.225 0.000 1.217 295 Q HN 0.637 nan 8.270 nan 0.000 0.490 296 F N 5.267 125.207 119.950 -0.015 0.000 2.412 296 F HA 0.374 4.892 4.527 -0.014 0.000 0.348 296 F C -1.635 174.204 175.800 0.066 0.000 1.102 296 F CA -2.200 55.839 58.000 0.064 0.000 1.196 296 F CB 0.199 39.320 39.000 0.201 0.000 1.144 296 F HN 0.426 nan 8.300 nan 0.000 0.541 297 P HA 0.256 nan 4.420 nan 0.000 0.270 297 P C -1.018 176.382 177.300 0.168 0.000 1.223 297 P CA -0.211 62.973 63.100 0.141 0.000 0.785 297 P CB 1.036 32.788 31.700 0.087 0.000 0.923 298 A N 1.624 124.527 122.820 0.137 0.000 2.350 298 A HA 0.447 4.759 4.320 -0.013 0.000 0.318 298 A C 1.346 178.997 177.584 0.111 0.000 1.132 298 A CA -0.659 51.462 52.037 0.139 0.000 0.811 298 A CB 0.939 20.038 19.000 0.164 0.000 1.313 298 A HN 0.343 nan 8.150 nan 0.000 0.454 299 R N -0.050 120.515 120.500 0.109 0.000 2.204 299 R HA -0.137 4.195 4.340 -0.013 0.000 0.253 299 R C 1.305 177.666 176.300 0.102 0.000 1.172 299 R CA 2.893 59.049 56.100 0.094 0.000 0.994 299 R CB -0.277 30.092 30.300 0.115 0.000 0.874 299 R HN 1.532 nan 8.270 nan 0.000 0.462 300 G N -3.398 105.477 108.800 0.125 0.000 3.511 300 G HA2 -0.082 3.870 3.960 -0.013 0.000 0.218 300 G HA3 -0.082 3.870 3.960 -0.013 0.000 0.218 300 G C -0.614 174.370 174.900 0.141 0.000 1.001 300 G CA -0.029 45.140 45.100 0.114 0.000 0.877 300 G HN 0.386 nan 8.290 nan 0.000 0.450 301 N N -1.245 117.572 118.700 0.196 0.000 7.111 301 N HA 0.119 4.851 4.740 -0.013 0.000 0.096 301 N C -1.378 174.374 175.510 0.403 0.000 0.911 301 N CA 0.297 53.493 53.050 0.243 0.000 1.266 301 N CB 0.051 38.657 38.487 0.199 0.000 1.288 301 N HN 0.887 nan 8.380 nan 0.000 1.263 302 W N 4.422 125.812 121.300 0.150 0.000 3.092 302 W HA -0.166 4.487 4.660 -0.013 0.000 0.456 302 W C -1.845 174.882 176.519 0.347 0.000 1.822 302 W CA -0.845 56.620 57.345 0.200 0.000 0.465 302 W CB -1.413 28.130 29.460 0.138 0.000 2.861 302 W HN 0.591 nan 8.180 nan 0.000 0.430 303 C N 7.837 127.387 119.300 0.418 0.000 2.316 303 C HA 0.404 4.856 4.460 -0.013 0.000 0.324 303 C C 1.644 176.909 174.990 0.457 0.000 1.226 303 C CA -0.220 59.083 59.018 0.474 0.000 1.450 303 C CB -0.562 27.324 27.740 0.242 0.000 2.123 303 C HN 0.475 nan 8.230 nan 0.000 0.454 304 F N 1.035 121.159 119.950 0.290 0.000 2.098 304 F HA 0.157 4.676 4.527 -0.014 0.000 0.294 304 F C 1.115 176.973 175.800 0.096 0.000 1.107 304 F CA 0.268 58.394 58.000 0.209 0.000 1.234 304 F CB -0.103 39.087 39.000 0.316 0.000 1.002 304 F HN 0.353 nan 8.300 nan 0.000 0.472 305 K N 0.409 120.625 120.400 -0.307 0.000 2.156 305 K HA 0.513 4.825 4.320 -0.013 0.000 0.254 305 K C -1.364 175.248 176.600 0.019 0.000 0.950 305 K CA -0.532 55.607 56.287 -0.247 0.000 0.849 305 K CB 1.913 33.998 32.500 -0.693 0.000 1.100 305 K HN -0.013 nan 8.250 nan 0.000 0.434 306 T N 3.662 118.315 114.554 0.165 0.000 3.548 306 T HA 0.286 4.628 4.350 -0.013 0.000 0.329 306 T C -1.605 173.262 174.700 0.278 0.000 0.960 306 T CA -0.939 61.340 62.100 0.298 0.000 1.041 306 T CB 0.730 69.705 68.868 0.177 0.000 1.065 306 T HN 0.359 nan 8.240 nan 0.000 0.459 307 K N 1.996 122.686 120.400 0.483 0.000 2.443 307 K HA 0.586 4.898 4.320 -0.013 0.000 0.251 307 K C -0.865 175.979 176.600 0.407 0.000 0.972 307 K CA -0.861 55.666 56.287 0.399 0.000 0.833 307 K CB 1.912 34.775 32.500 0.606 0.000 1.317 307 K HN 0.436 nan 8.250 nan 0.000 0.441 308 F N 0.980 121.104 119.950 0.291 0.000 2.399 308 F HA 0.302 4.821 4.527 -0.014 0.000 0.342 308 F C 1.127 176.768 175.800 -0.264 0.000 1.106 308 F CA -0.742 57.287 58.000 0.049 0.000 1.196 308 F CB 1.027 40.039 39.000 0.020 0.000 1.163 308 F HN 0.505 nan 8.300 nan 0.000 0.547 309 A N 5.969 128.339 122.820 -0.749 0.000 2.522 309 A HA 0.143 4.455 4.320 -0.013 0.000 0.256 309 A C -1.213 176.045 177.584 -0.542 0.000 1.086 309 A CA -1.192 49.984 52.037 -1.434 0.000 0.763 309 A CB -0.331 17.658 19.000 -1.685 0.000 1.024 309 A HN 0.618 nan 8.150 nan 0.000 0.502 310 P HA -0.215 nan 4.420 nan 0.000 0.218 310 P C 0.584 177.767 177.300 -0.195 0.000 1.152 310 P CA 1.788 64.784 63.100 -0.174 0.000 0.857 310 P CB 0.421 31.984 31.700 -0.228 0.000 0.787 311 E N -1.851 118.177 120.200 -0.287 0.000 2.583 311 E HA 0.378 4.720 4.350 -0.013 0.000 0.213 311 E C 0.452 176.862 176.600 -0.316 0.000 0.989 311 E CA -0.106 56.139 56.400 -0.259 0.000 0.991 311 E CB 0.257 29.838 29.700 -0.199 0.000 1.040 311 E HN 0.119 nan 8.360 nan 0.000 0.481 312 A N 0.660 123.252 122.820 -0.380 0.000 2.992 312 A HA 0.312 4.624 4.320 -0.013 0.000 0.263 312 A C -1.780 175.595 177.584 -0.349 0.000 0.928 312 A CA -0.756 51.074 52.037 -0.346 0.000 1.061 312 A CB 0.123 18.947 19.000 -0.294 0.000 1.173 312 A HN 0.000 nan 8.150 nan 0.000 0.482 313 P HA -0.260 nan 4.420 nan 0.000 0.221 313 P C 0.264 177.537 177.300 -0.045 0.000 1.149 313 P CA 1.491 64.265 63.100 -0.545 0.000 0.824 313 P CB 0.117 30.911 31.700 -1.511 0.000 0.763 314 D N -0.919 119.540 120.400 0.097 0.000 2.340 314 D HA 0.118 4.750 4.640 -0.013 0.000 0.220 314 D C 0.876 177.327 176.300 0.252 0.000 1.039 314 D CA 0.353 54.544 54.000 0.318 0.000 0.866 314 D CB 0.343 41.344 40.800 0.336 0.000 0.913 314 D HN 0.305 nan 8.370 nan 0.000 0.523 315 L N 1.062 122.359 121.223 0.123 0.000 2.322 315 L HA 0.428 4.760 4.340 -0.013 0.000 0.281 315 L C -0.551 176.384 176.870 0.108 0.000 1.014 315 L CA -0.986 53.892 54.840 0.063 0.000 0.815 315 L CB 1.234 43.214 42.059 -0.132 0.000 1.247 315 L HN -0.152 nan 8.230 nan 0.000 0.421 316 F N 1.908 121.900 119.950 0.070 0.000 2.631 316 F HA 0.929 5.448 4.527 -0.013 0.000 0.308 316 F C -1.051 174.952 175.800 0.339 0.000 1.097 316 F CA -0.863 57.246 58.000 0.183 0.000 0.952 316 F CB 1.571 40.561 39.000 -0.017 0.000 1.307 316 F HN 0.411 nan 8.300 nan 0.000 0.450 317 A N 1.298 124.284 122.820 0.276 0.000 2.380 317 A HA 0.725 5.037 4.320 -0.013 0.000 0.315 317 A C -1.665 175.776 177.584 -0.238 0.000 1.101 317 A CA -0.744 51.012 52.037 -0.469 0.000 0.771 317 A CB 1.512 19.627 19.000 -1.476 0.000 1.287 317 A HN 1.211 nan 8.150 nan 0.000 0.436 318 C N 2.561 121.701 119.300 -0.265 0.000 2.386 318 C HA 0.709 5.161 4.460 -0.013 0.000 0.318 318 C C 0.680 175.670 174.990 0.000 0.000 1.128 318 C CA -0.151 58.867 59.018 0.001 0.000 1.438 318 C CB -0.954 26.800 27.740 0.024 0.000 1.987 318 C HN 1.164 nan 8.230 nan 0.000 0.426 319 A N 4.813 127.686 122.820 0.088 0.000 2.425 319 A HA 0.719 5.031 4.320 -0.013 0.000 0.249 319 A C 0.227 177.698 177.584 -0.188 0.000 1.084 319 A CA 0.185 52.080 52.037 -0.237 0.000 0.781 319 A CB 0.305 18.760 19.000 -0.907 0.000 1.019 319 A HN 1.565 nan 8.150 nan 0.000 0.490 320 S N 0.785 116.580 115.700 0.159 0.000 2.566 320 S HA 0.503 4.965 4.470 -0.013 0.000 0.273 320 S C -0.100 174.840 174.600 0.566 0.000 1.157 320 S CA -0.564 57.964 58.200 0.548 0.000 0.938 320 S CB 0.407 63.800 63.200 0.322 0.000 1.087 320 S HN 0.417 nan 8.310 nan 0.000 0.474 321 F N 1.846 122.099 119.950 0.505 0.000 2.250 321 F HA -0.118 4.401 4.527 -0.013 0.000 0.301 321 F C 2.209 178.059 175.800 0.085 0.000 1.077 321 F CA 1.449 59.508 58.000 0.099 0.000 1.348 321 F CB -0.419 38.444 39.000 -0.229 0.000 1.040 321 F HN 0.650 nan 8.300 nan 0.000 0.509 322 D N 0.266 120.853 120.400 0.312 0.000 2.327 322 D HA -0.221 4.411 4.640 -0.013 0.000 0.205 322 D C 1.617 177.993 176.300 0.126 0.000 1.036 322 D CA 1.825 55.938 54.000 0.189 0.000 0.897 322 D CB -0.245 40.666 40.800 0.186 0.000 1.117 322 D HN 0.290 nan 8.370 nan 0.000 0.471 323 N N -0.544 118.224 118.700 0.113 0.000 3.420 323 N HA 0.115 4.847 4.740 -0.013 0.000 0.211 323 N C 0.040 175.588 175.510 0.063 0.000 1.201 323 N CA 0.123 53.215 53.050 0.071 0.000 1.134 323 N CB 1.016 39.531 38.487 0.046 0.000 1.366 323 N HN 0.044 nan 8.380 nan 0.000 0.606 324 K N 0.345 120.771 120.400 0.042 0.000 2.346 324 K HA 0.538 4.850 4.320 -0.013 0.000 0.238 324 K C -0.953 175.652 176.600 0.007 0.000 1.039 324 K CA -0.732 55.570 56.287 0.025 0.000 0.861 324 K CB 1.681 34.177 32.500 -0.007 0.000 1.278 324 K HN -0.064 nan 8.250 nan 0.000 0.460 325 I N 1.888 122.467 120.570 0.014 0.000 2.322 325 I HA 0.088 4.250 4.170 -0.013 0.000 0.292 325 I C 0.058 176.072 176.117 -0.172 0.000 1.060 325 I CA 0.228 61.510 61.300 -0.029 0.000 1.309 325 I CB 0.431 38.448 38.000 0.028 0.000 1.415 325 I HN 0.470 nan 8.210 nan 0.000 0.492 326 E N 6.248 126.299 120.200 -0.249 0.000 2.175 326 E HA 0.570 4.912 4.350 -0.013 0.000 0.278 326 E C -1.345 174.988 176.600 -0.446 0.000 0.969 326 E CA -0.693 55.498 56.400 -0.349 0.000 0.796 326 E CB 1.261 30.822 29.700 -0.232 0.000 1.104 326 E HN 0.386 nan 8.360 nan 0.000 0.395 327 V N 3.685 123.310 119.914 -0.481 0.000 2.483 327 V HA 0.404 4.516 4.120 -0.013 0.000 0.295 327 V C -0.094 175.754 176.094 -0.410 0.000 1.035 327 V CA -0.720 61.324 62.300 -0.427 0.000 0.896 327 V CB 1.334 32.986 31.823 -0.284 0.000 0.986 327 V HN 0.785 nan 8.190 nan 0.000 0.447 328 Q N 0.992 120.444 119.800 -0.579 0.000 2.668 328 Q HA 0.654 4.986 4.340 -0.013 0.000 0.298 328 Q C -0.948 174.902 176.000 -0.250 0.000 1.071 328 Q CA -0.799 54.719 55.803 -0.475 0.000 0.789 328 Q CB 2.566 30.901 28.738 -0.671 0.000 1.497 328 Q HN 0.804 nan 8.270 nan 0.000 0.460 329 T N 1.001 115.577 114.554 0.037 0.000 2.855 329 T HA 0.214 4.556 4.350 -0.013 0.000 0.281 329 T C 0.529 175.508 174.700 0.464 0.000 1.007 329 T CA -0.566 61.665 62.100 0.219 0.000 1.009 329 T CB 1.068 70.035 68.868 0.166 0.000 0.983 329 T HN 0.413 nan 8.240 nan 0.000 0.455 330 L N 1.503 123.018 121.223 0.487 0.000 2.351 330 L HA -0.025 4.307 4.340 -0.013 0.000 0.220 330 L C 0.818 177.969 176.870 0.468 0.000 1.127 330 L CA 1.862 57.007 54.840 0.509 0.000 0.786 330 L CB -0.422 41.864 42.059 0.377 0.000 0.914 330 L HN 0.606 nan 8.230 nan 0.000 0.443 331 Q N -1.161 118.838 119.800 0.332 0.000 2.528 331 Q HA 0.350 4.682 4.340 -0.013 0.000 0.289 331 Q C -0.679 175.426 176.000 0.175 0.000 1.091 331 Q CA -0.622 55.297 55.803 0.194 0.000 0.797 331 Q CB 2.134 30.936 28.738 0.107 0.000 1.466 331 Q HN 0.119 nan 8.270 nan 0.000 0.436 332 N N 1.288 120.045 118.700 0.094 0.000 3.771 332 N HA 0.080 4.812 4.740 -0.013 0.000 0.143 332 N C -1.485 174.039 175.510 0.024 0.000 1.391 332 N CA 0.031 53.124 53.050 0.071 0.000 1.233 332 N CB 0.418 38.961 38.487 0.093 0.000 1.721 332 N HN 0.477 nan 8.380 nan 0.000 0.698 333 L N 1.648 122.882 121.223 0.019 0.000 2.426 333 L HA 0.251 4.583 4.340 -0.013 0.000 0.271 333 L C 0.885 177.756 176.870 0.003 0.000 1.169 333 L CA 0.067 54.907 54.840 0.001 0.000 0.836 333 L CB 0.471 42.538 42.059 0.012 0.000 1.112 333 L HN 0.287 nan 8.230 nan 0.000 0.465 334 T N 2.693 117.242 114.554 -0.008 0.000 2.778 334 T HA -0.022 4.320 4.350 -0.013 0.000 0.282 334 T C 0.977 175.679 174.700 0.003 0.000 0.983 334 T CA -0.352 61.744 62.100 -0.006 0.000 1.193 334 T CB -0.226 68.634 68.868 -0.012 0.000 0.938 334 T HN 0.517 nan 8.240 nan 0.000 0.523 335 N N 3.363 122.066 118.700 0.005 0.000 2.003 335 N HA -0.036 4.696 4.740 -0.013 0.000 0.179 335 N C 1.262 176.777 175.510 0.007 0.000 1.136 335 N CA 0.887 53.943 53.050 0.009 0.000 0.960 335 N CB -0.242 38.251 38.487 0.009 0.000 0.992 335 N HN 0.683 nan 8.380 nan 0.000 0.425 336 T N -1.754 112.804 114.554 0.006 0.000 3.700 336 T HA 0.100 4.442 4.350 -0.013 0.000 0.316 336 T C 1.479 176.182 174.700 0.005 0.000 0.876 336 T CA -0.279 61.824 62.100 0.005 0.000 1.047 336 T CB -0.771 68.101 68.868 0.007 0.000 1.080 336 T HN 0.038 nan 8.240 nan 0.000 0.646 337 L N 1.439 122.666 121.223 0.006 0.000 1.899 337 L HA 0.110 4.442 4.340 -0.013 0.000 0.223 337 L C 0.664 177.537 176.870 0.004 0.000 1.088 337 L CA 1.269 56.113 54.840 0.006 0.000 0.788 337 L CB -0.305 41.759 42.059 0.008 0.000 0.889 337 L HN 0.272 nan 8.230 nan 0.000 0.431 338 D N 0.336 120.739 120.400 0.004 0.000 2.264 338 D HA 0.172 4.804 4.640 -0.013 0.000 0.250 338 D C -0.299 176.001 176.300 0.001 0.000 1.113 338 D CA 0.105 54.106 54.000 0.002 0.000 0.871 338 D CB 1.924 42.725 40.800 0.002 0.000 1.167 338 D HN 0.223 nan 8.370 nan 0.000 0.447 363 K N 1.355 121.755 120.400 -0.001 0.000 2.552 363 K HA -0.041 4.271 4.320 -0.013 0.000 0.276 363 K C 1.162 177.759 176.600 -0.005 0.000 0.960 363 K CA 0.572 56.853 56.287 -0.011 0.000 0.961 363 K CB 0.420 32.908 32.500 -0.020 0.000 0.902 363 K HN 0.637 nan 8.250 nan 0.000 0.515 364 E N 1.036 121.225 120.200 -0.018 0.000 2.201 364 E HA -0.050 4.291 4.350 -0.013 0.000 0.193 364 E C -0.109 176.481 176.600 -0.017 0.000 0.957 364 E CA 0.529 56.923 56.400 -0.009 0.000 0.858 364 E CB 0.515 30.206 29.700 -0.015 0.000 0.816 364 E HN 0.386 nan 8.360 nan 0.000 0.475 365 K N 0.759 121.118 120.400 -0.069 0.000 2.359 365 K HA 0.031 4.343 4.320 -0.013 0.000 0.172 365 K C -2.940 173.519 176.600 -0.236 0.000 1.788 365 K CA -0.235 55.956 56.287 -0.160 0.000 0.612 365 K CB -0.111 32.290 32.500 -0.166 0.000 1.379 365 K HN 0.114 nan 8.250 nan 0.000 0.329 366 P HA -0.035 nan 4.420 nan 0.000 0.261 366 P C -0.310 176.827 177.300 -0.272 0.000 1.165 366 P CA 0.520 63.505 63.100 -0.193 0.000 0.759 366 P CB 0.505 32.111 31.700 -0.157 0.000 0.772 367 S N 2.342 117.891 115.700 -0.251 0.000 2.498 367 S HA 0.476 4.937 4.470 -0.013 0.000 0.317 367 S C 0.482 174.936 174.600 -0.243 0.000 1.090 367 S CA -0.776 57.251 58.200 -0.287 0.000 1.089 367 S CB 0.878 63.903 63.200 -0.291 0.000 0.997 367 S HN 0.334 nan 8.310 nan 0.000 0.470 368 V N 0.762 120.499 119.914 -0.294 0.000 3.906 368 V HA 0.419 4.531 4.120 -0.013 0.000 0.265 368 V C 1.092 177.052 176.094 -0.223 0.000 0.910 368 V CA -0.806 61.275 62.300 -0.365 0.000 0.858 368 V CB -1.169 30.340 31.823 -0.523 0.000 1.199 368 V HN 0.878 nan 8.190 nan 0.000 0.390 369 F N 1.843 121.747 119.950 -0.077 0.000 2.161 369 F HA -0.135 4.383 4.527 -0.015 0.000 0.272 369 F C 1.182 177.004 175.800 0.036 0.000 1.324 369 F CA 1.853 59.837 58.000 -0.027 0.000 1.339 369 F CB -1.816 37.164 39.000 -0.033 0.000 1.150 369 F HN 0.877 nan 8.300 nan 0.000 0.685 370 H N -0.638 118.455 119.070 0.038 0.000 1.468 370 H HA -0.247 4.301 4.556 -0.014 0.000 0.090 370 H C -0.528 174.776 175.328 -0.040 0.000 1.000 370 H CA 0.777 56.816 56.048 -0.014 0.000 1.897 370 H CB -0.790 28.971 29.762 -0.001 0.000 2.256 370 H HN 0.206 nan 8.280 nan 0.000 0.959 371 L N 2.676 123.367 121.223 -0.886 0.000 3.366 371 L HA 0.152 4.484 4.340 -0.013 0.000 0.304 371 L C 0.094 176.835 176.870 -0.215 0.000 1.292 371 L CA 1.136 55.689 54.840 -0.478 0.000 1.012 371 L CB -0.541 41.202 42.059 -0.527 0.000 1.414 371 L HN 0.566 nan 8.230 nan 0.000 0.603 372 Q N 0.568 120.462 119.800 0.156 0.000 3.173 372 Q HA -0.173 4.158 4.340 -0.013 0.000 0.188 372 Q C 0.389 176.365 176.000 -0.041 0.000 1.588 372 Q CA 0.994 56.897 55.803 0.167 0.000 0.517 372 Q CB -0.612 28.171 28.738 0.075 0.000 0.826 372 Q HN 0.550 nan 8.270 nan 0.000 0.407 373 A N 5.153 127.938 122.820 -0.059 0.000 2.591 373 A HA 0.169 4.481 4.320 -0.013 0.000 0.244 373 A C -1.523 175.792 177.584 -0.449 0.000 1.031 373 A CA -0.427 51.421 52.037 -0.316 0.000 0.767 373 A CB -0.269 18.601 19.000 -0.218 0.000 0.942 373 A HN 0.764 nan 8.150 nan 0.000 0.514 374 P HA 0.014 nan 4.420 nan 0.000 0.267 374 P C 1.187 178.046 177.300 -0.736 0.000 1.200 374 P CA 0.541 62.997 63.100 -1.073 0.000 0.772 374 P CB 0.373 30.650 31.700 -2.372 0.000 0.855 375 T N -1.381 112.938 114.554 -0.392 0.000 2.897 375 T HA -0.172 4.170 4.350 -0.013 0.000 0.271 375 T C 0.855 175.581 174.700 0.043 0.000 1.084 375 T CA 0.593 62.625 62.100 -0.114 0.000 1.123 375 T CB -1.106 67.736 68.868 -0.043 0.000 0.865 375 T HN 0.646 nan 8.240 nan 0.000 0.496 376 W N -0.156 121.197 121.300 0.088 0.000 3.314 376 W HA 0.610 5.261 4.660 -0.014 0.000 0.413 376 W C -0.058 176.643 176.519 0.302 0.000 1.007 376 W CA -1.573 55.849 57.345 0.129 0.000 1.881 376 W CB -0.875 28.637 29.460 0.086 0.000 0.928 376 W HN 0.050 nan 8.180 nan 0.000 0.818 377 Y N 0.025 120.270 120.300 -0.092 0.000 2.563 377 Y HA 0.344 4.886 4.550 -0.013 0.000 0.273 377 Y C 1.805 177.679 175.900 -0.043 0.000 1.034 377 Y CA -0.920 57.130 58.100 -0.083 0.000 1.217 377 Y CB 0.142 38.484 38.460 -0.198 0.000 1.380 377 Y HN 0.050 nan 8.280 nan 0.000 0.568 378 G N 1.745 110.611 108.800 0.109 0.000 2.367 378 G HA2 0.118 4.070 3.960 -0.013 0.000 0.282 378 G HA3 0.118 4.070 3.960 -0.013 0.000 0.282 378 G C 0.031 174.959 174.900 0.048 0.000 1.140 378 G CA -0.158 44.978 45.100 0.060 0.000 1.088 378 G HN 0.318 nan 8.290 nan 0.000 0.431 379 E N 4.400 124.620 120.200 0.034 0.000 2.127 379 E HA 0.182 4.524 4.350 -0.013 0.000 0.262 379 E C -0.897 175.712 176.600 0.015 0.000 1.144 379 E CA -1.686 54.726 56.400 0.020 0.000 1.144 379 E CB 0.652 30.358 29.700 0.010 0.000 1.297 379 E HN 0.398 nan 8.360 nan 0.000 0.469 380 P HA -0.138 nan 4.420 nan 0.000 0.225 380 P C 0.407 177.711 177.300 0.005 0.000 1.148 380 P CA 0.394 63.500 63.100 0.011 0.000 0.779 380 P CB -0.111 31.597 31.700 0.013 0.000 0.780 381 S N 0.957 116.660 115.700 0.006 0.000 2.593 381 S HA -0.052 4.410 4.470 -0.013 0.000 0.303 381 S C -1.445 173.154 174.600 -0.002 0.000 1.267 381 S CA -0.505 57.696 58.200 0.002 0.000 1.047 381 S CB -0.293 62.908 63.200 0.003 0.000 0.777 381 S HN -0.009 nan 8.310 nan 0.000 0.498 382 P HA 0.127 nan 4.420 nan 0.000 0.228 382 P C 0.597 177.893 177.300 -0.007 0.000 1.151 382 P CA 1.157 64.248 63.100 -0.015 0.000 0.770 382 P CB -0.466 31.219 31.700 -0.026 0.000 0.786 383 A N -0.800 122.024 122.820 0.007 0.000 1.852 383 A HA -0.042 4.270 4.320 -0.013 0.000 0.247 383 A C 0.801 178.438 177.584 0.088 0.000 1.259 383 A CA 0.482 52.547 52.037 0.047 0.000 0.749 383 A CB -1.603 17.429 19.000 0.054 0.000 1.176 383 A HN 0.368 nan 8.150 nan 0.000 0.290 384 A N 1.754 124.600 122.820 0.043 0.000 2.246 384 A HA 0.791 5.103 4.320 -0.013 0.000 0.291 384 A C 0.065 177.734 177.584 0.142 0.000 1.103 384 A CA -0.037 52.007 52.037 0.011 0.000 0.844 384 A CB 0.438 19.341 19.000 -0.163 0.000 1.136 384 A HN 1.219 nan 8.150 nan 0.000 0.500 385 H N -2.254 116.697 119.070 -0.197 0.000 3.086 385 H HA 0.357 4.905 4.556 -0.013 0.000 0.353 385 H C -1.638 173.605 175.328 -0.143 0.000 1.134 385 H CA -0.435 55.540 56.048 -0.121 0.000 1.248 385 H CB 0.651 30.399 29.762 -0.023 0.000 1.878 385 H HN 0.767 nan 8.280 nan 0.000 0.527 386 W N 2.078 123.426 121.300 0.079 0.000 2.237 386 W HA 0.636 5.288 4.660 -0.013 0.000 0.335 386 W C -0.085 176.491 176.519 0.095 0.000 1.230 386 W CA -0.083 57.297 57.345 0.060 0.000 1.253 386 W CB 1.005 30.476 29.460 0.019 0.000 1.129 386 W HN 0.684 nan 8.180 nan 0.000 0.590 387 A N 2.690 125.725 122.820 0.357 0.000 2.582 387 A HA 0.440 4.752 4.320 -0.013 0.000 0.297 387 A C -1.109 176.639 177.584 0.274 0.000 1.059 387 A CA -1.146 51.056 52.037 0.275 0.000 0.705 387 A CB 0.061 19.195 19.000 0.223 0.000 1.279 387 A HN 0.849 nan 8.150 nan 0.000 0.404 388 F N 1.834 121.844 119.950 0.100 0.000 1.851 388 F HA 0.048 4.567 4.527 -0.014 0.000 0.369 388 F C 1.393 177.235 175.800 0.070 0.000 0.894 388 F CA 2.317 60.359 58.000 0.069 0.000 0.819 388 F CB -0.013 39.018 39.000 0.051 0.000 0.680 388 F HN 2.496 nan 8.300 nan 0.000 0.605 389 G N 3.063 111.537 108.800 -0.544 0.000 2.136 389 G HA2 0.158 4.110 3.960 -0.013 0.000 0.242 389 G HA3 0.158 4.110 3.960 -0.013 0.000 0.242 389 G C 1.542 176.341 174.900 -0.168 0.000 0.989 389 G CA 0.879 45.672 45.100 -0.511 0.000 0.682 389 G HN 2.713 nan 8.290 nan 0.000 0.522 390 G N -0.930 107.850 108.800 -0.034 0.000 2.160 390 G HA2 -0.265 3.687 3.960 -0.013 0.000 0.251 390 G HA3 -0.265 3.687 3.960 -0.013 0.000 0.251 390 G C 0.318 175.361 174.900 0.239 0.000 1.008 390 G CA 1.086 46.248 45.100 0.103 0.000 0.724 390 G HN 1.147 nan 8.290 nan 0.000 0.514 391 K N -0.469 120.040 120.400 0.183 0.000 2.249 391 K HA 0.575 4.886 4.320 -0.013 0.000 0.280 391 K C -0.361 176.329 176.600 0.150 0.000 1.033 391 K CA -0.802 55.574 56.287 0.148 0.000 0.946 391 K CB 1.983 34.548 32.500 0.109 0.000 1.005 391 K HN 0.142 nan 8.250 nan 0.000 0.469 392 L N 3.976 125.201 121.223 0.004 0.000 2.276 392 L HA 0.199 4.530 4.340 -0.013 0.000 0.286 392 L C -0.565 176.224 176.870 -0.136 0.000 1.024 392 L CA -0.559 54.147 54.840 -0.224 0.000 0.826 392 L CB 1.255 43.030 42.059 -0.473 0.000 1.211 392 L HN 0.404 nan 8.230 nan 0.000 0.422 393 V N 4.766 124.624 119.914 -0.094 0.000 3.441 393 V HA 0.692 4.804 4.120 -0.013 0.000 0.300 393 V C 0.034 176.083 176.094 -0.075 0.000 1.062 393 V CA -0.088 62.181 62.300 -0.052 0.000 1.064 393 V CB 1.197 33.010 31.823 -0.017 0.000 1.197 393 V HN 1.004 nan 8.190 nan 0.000 0.451 394 Q N -0.352 119.416 119.800 -0.053 0.000 3.089 394 Q HA 0.524 4.856 4.340 -0.013 0.000 0.334 394 Q C -1.965 174.013 176.000 -0.038 0.000 0.833 394 Q CA -0.902 54.872 55.803 -0.048 0.000 0.914 394 Q CB 1.026 29.725 28.738 -0.065 0.000 1.448 394 Q HN 0.463 nan 8.270 nan 0.000 0.495 395 I N 1.795 122.346 120.570 -0.031 0.000 2.498 395 I HA 0.447 4.609 4.170 -0.013 0.000 0.290 395 I C 0.162 176.266 176.117 -0.021 0.000 1.032 395 I CA -0.787 60.498 61.300 -0.025 0.000 1.073 395 I CB 2.280 40.268 38.000 -0.020 0.000 1.251 395 I HN 0.863 nan 8.210 nan 0.000 0.426 396 T N 1.835 116.378 114.554 -0.018 0.000 2.698 396 T HA 0.228 4.570 4.350 -0.013 0.000 0.295 396 T C -2.049 172.645 174.700 -0.011 0.000 1.007 396 T CA -1.288 60.803 62.100 -0.015 0.000 0.980 396 T CB 0.328 69.189 68.868 -0.013 0.000 1.036 396 T HN 0.329 nan 8.240 nan 0.000 0.526 397 P HA 0.108 nan 4.420 nan 0.000 0.251 397 P C 0.429 177.727 177.300 -0.003 0.000 1.251 397 P CA 0.499 63.595 63.100 -0.005 0.000 0.763 397 P CB -0.113 31.584 31.700 -0.005 0.000 1.067 398 D N -2.474 117.923 120.400 -0.004 0.000 2.503 398 D HA 0.066 4.698 4.640 -0.013 0.000 0.218 398 D C 1.430 177.728 176.300 -0.003 0.000 1.183 398 D CA 0.224 54.222 54.000 -0.003 0.000 0.827 398 D CB -0.433 40.365 40.800 -0.004 0.000 1.034 398 D HN 0.100 nan 8.370 nan 0.000 0.510 399 G N 1.783 110.581 108.800 -0.004 0.000 2.300 399 G HA2 -0.427 3.525 3.960 -0.013 0.000 0.267 399 G HA3 -0.427 3.525 3.960 -0.013 0.000 0.267 399 G C 1.223 176.118 174.900 -0.008 0.000 0.980 399 G CA 1.232 46.329 45.100 -0.005 0.000 0.635 399 G HN 0.497 nan 8.290 nan 0.000 0.552 400 K N -0.147 120.248 120.400 -0.008 0.000 2.367 400 K HA 0.337 4.648 4.320 -0.013 0.000 0.195 400 K C 1.304 177.897 176.600 -0.012 0.000 1.060 400 K CA 0.476 56.757 56.287 -0.010 0.000 1.022 400 K CB 0.863 33.358 32.500 -0.009 0.000 0.894 400 K HN 0.340 nan 8.250 nan 0.000 0.540 401 G N 1.316 110.109 108.800 -0.012 0.000 2.422 401 G HA2 0.409 4.360 3.960 -0.013 0.000 0.317 401 G HA3 0.409 4.360 3.960 -0.013 0.000 0.317 401 G C -0.206 174.685 174.900 -0.016 0.000 1.210 401 G CA -0.437 44.656 45.100 -0.013 0.000 0.930 401 G HN -0.127 nan 8.290 nan 0.000 0.468 402 V N 1.180 121.083 119.914 -0.018 0.000 3.503 402 V HA 0.608 4.720 4.120 -0.013 0.000 0.300 402 V C 0.831 176.913 176.094 -0.020 0.000 1.099 402 V CA 0.033 62.320 62.300 -0.022 0.000 1.117 402 V CB 1.710 33.519 31.823 -0.024 0.000 1.122 402 V HN 0.805 nan 8.190 nan 0.000 0.476 403 S N 1.395 117.081 115.700 -0.023 0.000 2.592 403 S HA 0.556 5.018 4.470 -0.013 0.000 0.275 403 S C -1.443 173.144 174.600 -0.022 0.000 1.169 403 S CA -0.668 57.519 58.200 -0.021 0.000 0.958 403 S CB 0.629 63.814 63.200 -0.025 0.000 1.095 403 S HN 0.439 nan 8.310 nan 0.000 0.471 404 I N 4.583 125.146 120.570 -0.011 0.000 2.474 404 I HA 0.619 4.781 4.170 -0.013 0.000 0.294 404 I C 0.263 176.379 176.117 -0.001 0.000 1.005 404 I CA -0.323 60.975 61.300 -0.003 0.000 1.113 404 I CB 1.588 39.597 38.000 0.015 0.000 1.289 404 I HN 0.881 nan 8.210 nan 0.000 0.436 405 T N 1.711 116.264 114.554 -0.002 0.000 2.739 405 T HA 0.359 4.701 4.350 -0.013 0.000 0.303 405 T C -0.946 173.769 174.700 0.024 0.000 1.389 405 T CA -0.982 61.121 62.100 0.005 0.000 1.001 405 T CB 2.268 71.131 68.868 -0.010 0.000 1.436 405 T HN 0.610 nan 8.240 nan 0.000 0.500 406 N N 1.738 120.459 118.700 0.034 0.000 2.576 406 N HA 0.460 5.192 4.740 -0.013 0.000 0.269 406 N C -2.527 173.020 175.510 0.062 0.000 1.058 406 N CA -1.336 51.751 53.050 0.061 0.000 0.860 406 N CB 1.309 39.822 38.487 0.043 0.000 1.249 406 N HN 0.605 nan 8.380 nan 0.000 0.525 407 P HA 0.193 nan 4.420 nan 0.000 0.276 407 P C -1.306 176.049 177.300 0.091 0.000 1.261 407 P CA -0.462 62.691 63.100 0.089 0.000 0.800 407 P CB 0.993 32.762 31.700 0.114 0.000 1.066 408 K N 1.153 121.594 120.400 0.067 0.000 2.250 408 K HA 0.262 4.574 4.320 -0.013 0.000 0.280 408 K C 0.444 177.077 176.600 0.054 0.000 1.098 408 K CA -0.586 55.730 56.287 0.049 0.000 0.916 408 K CB 0.275 32.794 32.500 0.032 0.000 1.209 408 K HN 0.061 nan 8.250 nan 0.000 0.461 409 I N 2.157 122.754 120.570 0.046 0.000 2.567 409 I HA -0.313 3.849 4.170 -0.013 0.000 0.257 409 I C 0.515 176.642 176.117 0.016 0.000 1.184 409 I CA 1.291 62.609 61.300 0.030 0.000 1.451 409 I CB -1.181 36.810 38.000 -0.014 0.000 1.089 409 I HN 1.068 nan 8.210 nan 0.000 0.441 410 S N 0.000 115.707 115.700 0.012 0.000 2.498 410 S HA 0.000 4.462 4.470 -0.013 0.000 0.327 410 S CA 0.000 58.204 58.200 0.007 0.000 1.107 410 S CB 0.000 63.207 63.200 0.012 0.000 0.593 410 S HN 0.000 nan 8.310 nan 0.000 0.517