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 3fas_1_B DATA FIRST_RESID 1 DATA SEQUENCE GRTVVVTTIM ESPYVMYKKN HEMFEGNDKY EGYCVDLASE IAKHIGIKYK DATA SEQUENCE IAIVPDGKYG ARDADTKIWN GMVGELVYGK AEIAIAPLTI TLVREEVIDF DATA SEQUENCE SKPFMSLGIS IMIKKGTPIE SAEDLAKQTE IAYGTLDSGS TKEFFRRSKI DATA SEQUENCE AVYEKMWTYM RSAEPSVFTR TTAEGVARVR KSKGKFAFLL ESTMNEYIEQ DATA SEQUENCE RKPcDTMKVG GNLDSKGYGV ATPKGSSLRT PVNLAVLKLS EAGVLDKLKN DATA SEQUENCE KWWYDKGEcG 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.907 174.900 0.012 0.000 0.946 1 G CA 0.000 45.107 45.100 0.011 0.000 0.502 2 R N 0.914 121.422 120.500 0.014 0.000 2.641 2 R HA 0.517 4.857 4.340 0.000 0.000 0.269 2 R C -1.050 175.263 176.300 0.021 0.000 1.074 2 R CA 0.191 56.300 56.100 0.014 0.000 1.133 2 R CB 0.264 30.572 30.300 0.013 0.000 1.029 2 R HN -0.080 nan 8.270 nan 0.000 0.488 3 T N 3.016 117.581 114.554 0.018 0.000 2.747 3 T HA 0.174 4.524 4.350 0.000 0.000 0.301 3 T C -0.023 174.701 174.700 0.039 0.000 0.952 3 T CA -0.577 61.538 62.100 0.024 0.000 0.983 3 T CB 0.837 69.706 68.868 0.002 0.000 0.930 3 T HN 0.356 nan 8.240 nan 0.000 0.494 4 V N 4.870 124.824 119.914 0.067 0.000 2.572 4 V HA 0.079 4.199 4.120 0.000 0.000 0.291 4 V C 0.641 176.780 176.094 0.074 0.000 1.039 4 V CA -0.452 61.886 62.300 0.063 0.000 1.055 4 V CB 0.863 32.725 31.823 0.066 0.000 0.969 4 V HN 0.605 nan 8.190 nan 0.000 0.482 5 V N 6.513 126.451 119.914 0.039 0.000 2.427 5 V HA 0.179 4.299 4.120 0.000 0.000 0.268 5 V C 0.164 176.268 176.094 0.017 0.000 1.046 5 V CA -0.185 62.134 62.300 0.032 0.000 0.970 5 V CB 1.326 33.157 31.823 0.013 0.000 1.001 5 V HN 0.608 nan 8.190 nan 0.000 0.476 6 V N 4.617 124.548 119.914 0.030 0.000 2.347 6 V HA 0.289 4.409 4.120 0.000 0.000 0.280 6 V C 0.487 176.554 176.094 -0.046 0.000 1.021 6 V CA -0.242 62.049 62.300 -0.014 0.000 0.847 6 V CB 1.699 33.523 31.823 0.002 0.000 0.990 6 V HN 0.924 nan 8.190 nan 0.000 0.444 7 T N 4.055 118.566 114.554 -0.071 0.000 2.856 7 T HA 0.542 4.892 4.350 0.000 0.000 0.292 7 T C -0.093 174.531 174.700 -0.126 0.000 0.980 7 T CA 0.287 62.332 62.100 -0.092 0.000 1.091 7 T CB 1.054 69.873 68.868 -0.082 0.000 0.936 7 T HN 0.925 nan 8.240 nan 0.000 0.503 8 T N 3.385 117.841 114.554 -0.163 0.000 2.671 8 T HA 0.674 5.024 4.350 0.000 0.000 0.300 8 T C -1.778 172.774 174.700 -0.247 0.000 1.238 8 T CA -0.656 61.322 62.100 -0.203 0.000 1.020 8 T CB 1.065 69.805 68.868 -0.214 0.000 1.503 8 T HN 0.669 nan 8.240 nan 0.000 0.497 9 I N 1.446 121.848 120.570 -0.281 0.000 2.769 9 I HA 0.506 4.676 4.170 0.000 0.000 0.298 9 I C -0.883 175.076 176.117 -0.263 0.000 1.128 9 I CA -1.226 59.889 61.300 -0.307 0.000 1.031 9 I CB 1.992 39.704 38.000 -0.479 0.000 1.235 9 I HN 0.557 nan 8.210 nan 0.000 0.423 10 M N 5.239 124.699 119.600 -0.234 0.000 2.220 10 M HA 0.292 4.772 4.480 0.000 0.000 0.343 10 M C -0.689 175.538 176.300 -0.122 0.000 1.470 10 M CA 0.302 55.478 55.300 -0.207 0.000 1.161 10 M CB -0.565 31.909 32.600 -0.211 0.000 1.737 10 M HN 0.405 nan 8.290 nan 0.000 0.464 11 E N 1.751 121.899 120.200 -0.088 0.000 2.349 11 E HA 0.342 4.692 4.350 0.000 0.000 0.290 11 E C -1.373 175.217 176.600 -0.017 0.000 0.901 11 E CA -0.103 56.303 56.400 0.009 0.000 0.800 11 E CB 1.240 30.989 29.700 0.081 0.000 1.303 11 E HN 0.530 nan 8.360 nan 0.000 0.397 12 S N 5.559 121.211 115.700 -0.081 0.000 2.565 12 S HA 0.314 4.784 4.470 0.000 0.000 0.276 12 S C -1.936 172.274 174.600 -0.650 0.000 1.326 12 S CA -0.866 57.143 58.200 -0.319 0.000 1.045 12 S CB 1.007 64.100 63.200 -0.177 0.000 0.918 12 S HN 0.482 nan 8.310 nan 0.000 0.505 13 P HA 0.207 nan 4.420 nan 0.000 0.254 13 P C -0.151 176.615 177.300 -0.890 0.000 1.620 13 P CA -0.064 62.352 63.100 -1.141 0.000 1.050 13 P CB -0.079 30.710 31.700 -1.518 0.000 1.539 14 Y N -0.059 119.971 120.300 -0.451 0.000 2.206 14 Y HA 0.030 4.580 4.550 0.000 0.000 0.292 14 Y C 1.373 177.076 175.900 -0.329 0.000 1.123 14 Y CA 1.002 58.940 58.100 -0.270 0.000 1.142 14 Y CB -0.043 38.348 38.460 -0.116 0.000 1.006 14 Y HN -0.252 nan 8.280 nan 0.000 0.518 15 V N 1.433 121.258 119.914 -0.149 0.000 2.569 15 V HA 0.363 4.483 4.120 0.000 0.000 0.301 15 V C -0.622 175.346 176.094 -0.211 0.000 1.044 15 V CA -0.872 61.300 62.300 -0.213 0.000 0.874 15 V CB 1.613 33.289 31.823 -0.245 0.000 1.002 15 V HN 0.095 nan 8.190 nan 0.000 0.424 16 M N 3.402 122.897 119.600 -0.175 0.000 2.550 16 M HA 0.592 5.072 4.480 0.000 0.000 0.292 16 M C -1.424 174.863 176.300 -0.023 0.000 1.221 16 M CA -0.792 54.434 55.300 -0.123 0.000 0.873 16 M CB 2.797 35.342 32.600 -0.091 0.000 1.727 16 M HN 0.459 nan 8.290 nan 0.000 0.459 17 Y N 2.020 122.314 120.300 -0.010 0.000 2.442 17 Y HA 0.151 4.701 4.550 0.000 0.000 0.330 17 Y C 0.591 176.494 175.900 0.005 0.000 1.129 17 Y CA 0.024 58.066 58.100 -0.095 0.000 1.365 17 Y CB 0.285 38.494 38.460 -0.418 0.000 1.233 17 Y HN 0.412 nan 8.280 nan 0.000 0.529 18 K N 2.581 123.114 120.400 0.222 0.000 2.336 18 K HA 0.001 4.321 4.320 0.000 0.000 0.262 18 K C 0.158 176.923 176.600 0.274 0.000 0.992 18 K CA -0.449 55.946 56.287 0.180 0.000 0.927 18 K CB 0.496 33.020 32.500 0.039 0.000 0.956 18 K HN 0.525 nan 8.250 nan 0.000 0.495 19 K N 1.774 122.308 120.400 0.223 0.000 2.484 19 K HA -0.120 4.200 4.320 0.000 0.000 0.280 19 K C -0.485 176.257 176.600 0.236 0.000 1.013 19 K CA 0.656 57.070 56.287 0.211 0.000 1.029 19 K CB -0.078 32.512 32.500 0.150 0.000 0.902 19 K HN 0.627 nan 8.250 nan 0.000 0.481 20 N N 1.989 120.770 118.700 0.134 0.000 2.735 20 N HA -0.264 4.476 4.740 0.000 0.000 0.248 20 N C 0.161 175.674 175.510 0.005 0.000 1.083 20 N CA 0.916 53.955 53.050 -0.019 0.000 0.703 20 N CB -1.364 37.106 38.487 -0.029 0.000 1.005 20 N HN 0.810 nan 8.380 nan 0.000 0.550 21 H N 0.299 119.440 119.070 0.118 0.000 2.431 21 H HA -0.209 4.347 4.556 0.000 0.000 0.297 21 H C 2.000 177.344 175.328 0.026 0.000 1.115 21 H CA 1.558 57.700 56.048 0.157 0.000 1.277 21 H CB -0.040 29.660 29.762 -0.104 0.000 1.372 21 H HN 0.570 nan 8.280 nan 0.000 0.516 22 E N 2.332 122.163 120.200 -0.616 0.000 2.209 22 E HA -0.255 4.095 4.350 0.000 0.000 0.196 22 E C 1.872 178.320 176.600 -0.253 0.000 0.993 22 E CA 1.701 57.862 56.400 -0.400 0.000 0.819 22 E CB -0.471 28.959 29.700 -0.450 0.000 0.745 22 E HN 0.927 nan 8.360 nan 0.000 0.477 23 M N -1.620 117.777 119.600 -0.340 0.000 2.495 23 M HA 0.345 4.825 4.480 0.000 0.000 0.237 23 M C -0.364 175.637 176.300 -0.498 0.000 1.131 23 M CA 0.026 55.076 55.300 -0.416 0.000 1.032 23 M CB 0.037 32.342 32.600 -0.492 0.000 1.513 23 M HN -0.219 nan 8.290 nan 0.000 0.488 24 F N 1.339 121.243 119.950 -0.076 0.000 2.450 24 F HA 0.579 5.106 4.527 0.000 0.000 0.328 24 F C 0.368 176.136 175.800 -0.053 0.000 1.068 24 F CA -0.900 57.068 58.000 -0.053 0.000 1.007 24 F CB 0.863 39.836 39.000 -0.046 0.000 1.251 24 F HN -0.025 nan 8.300 nan 0.000 0.492 25 E N 0.508 120.814 120.200 0.175 0.000 2.183 25 E HA 0.486 4.836 4.350 0.000 0.000 0.271 25 E C 0.655 177.299 176.600 0.073 0.000 0.919 25 E CA -0.092 56.359 56.400 0.085 0.000 0.781 25 E CB 1.388 31.122 29.700 0.057 0.000 1.140 25 E HN 0.722 nan 8.360 nan 0.000 0.402 26 G N 4.249 113.090 108.800 0.067 0.000 2.622 26 G HA2 -0.430 3.530 3.960 0.000 0.000 0.307 26 G HA3 -0.430 3.530 3.960 0.000 0.000 0.307 26 G C 0.912 175.889 174.900 0.127 0.000 1.226 26 G CA 0.583 45.738 45.100 0.091 0.000 0.997 26 G HN 0.542 nan 8.290 nan 0.000 0.551 27 N N 1.615 120.383 118.700 0.113 0.000 2.289 27 N HA -0.019 4.721 4.740 0.000 0.000 0.184 27 N C 1.506 177.086 175.510 0.117 0.000 1.016 27 N CA 1.516 54.675 53.050 0.182 0.000 0.872 27 N CB -0.324 38.177 38.487 0.025 0.000 0.973 27 N HN 0.517 nan 8.380 nan 0.000 0.433 28 D N 0.427 120.833 120.400 0.010 0.000 2.371 28 D HA -0.031 4.609 4.640 0.000 0.000 0.221 28 D C 1.258 177.414 176.300 -0.241 0.000 0.986 28 D CA 0.489 54.430 54.000 -0.099 0.000 0.899 28 D CB 0.049 40.832 40.800 -0.028 0.000 0.902 28 D HN 0.359 nan 8.370 nan 0.000 0.530 29 K N -0.426 119.837 120.400 -0.228 0.000 2.365 29 K HA -0.043 4.277 4.320 0.000 0.000 0.199 29 K C 0.001 176.369 176.600 -0.387 0.000 1.045 29 K CA 0.576 56.667 56.287 -0.326 0.000 0.962 29 K CB 0.251 32.418 32.500 -0.554 0.000 0.759 29 K HN 0.167 nan 8.250 nan 0.000 0.469 30 Y N 0.844 121.161 120.300 0.028 0.000 2.549 30 Y HA 0.271 4.821 4.550 -0.000 0.000 0.339 30 Y C -0.042 175.825 175.900 -0.056 0.000 1.053 30 Y CA -1.427 56.662 58.100 -0.019 0.000 1.105 30 Y CB 1.510 39.934 38.460 -0.060 0.000 1.258 30 Y HN -0.009 nan 8.280 nan 0.000 0.478 31 E N 0.084 120.333 120.200 0.081 0.000 2.433 31 E HA 0.834 5.184 4.350 0.000 0.000 0.278 31 E C -0.721 175.682 176.600 -0.328 0.000 0.976 31 E CA -1.210 55.182 56.400 -0.013 0.000 0.793 31 E CB 2.635 32.416 29.700 0.134 0.000 1.311 31 E HN 0.907 nan 8.360 nan 0.000 0.460 32 G N 0.030 108.370 108.800 -0.768 0.000 2.369 32 G HA2 -0.131 3.829 3.960 0.000 0.000 0.295 32 G HA3 -0.131 3.829 3.960 0.000 0.000 0.295 32 G C -0.599 173.490 174.900 -1.351 0.000 1.298 32 G CA -0.319 43.793 45.100 -1.647 0.000 0.940 32 G HN 0.654 nan 8.290 nan 0.000 0.536 33 Y N -0.201 119.225 120.300 -1.456 0.000 2.128 33 Y HA -0.124 4.426 4.550 -0.000 0.000 0.284 33 Y C 2.966 178.752 175.900 -0.189 0.000 1.154 33 Y CA 3.145 60.897 58.100 -0.582 0.000 1.149 33 Y CB -0.251 38.090 38.460 -0.199 0.000 0.976 33 Y HN 0.533 nan 8.280 nan 0.000 0.505 34 C N -1.052 118.296 119.300 0.080 0.000 2.464 34 C HA -0.055 4.405 4.460 0.000 0.000 0.278 34 C C 2.695 177.610 174.990 -0.124 0.000 1.375 34 C CA 0.718 59.751 59.018 0.024 0.000 1.761 34 C CB -0.991 26.805 27.740 0.094 0.000 1.944 34 C HN 0.515 nan 8.230 nan 0.000 0.509 35 V N 1.353 121.182 119.914 -0.142 0.000 2.295 35 V HA -0.203 3.917 4.120 0.000 0.000 0.246 35 V C 2.103 178.166 176.094 -0.051 0.000 1.049 35 V CA 2.222 64.475 62.300 -0.077 0.000 1.024 35 V CB -0.662 31.129 31.823 -0.054 0.000 0.648 35 V HN 0.450 nan 8.190 nan 0.000 0.447 36 D N -0.111 120.249 120.400 -0.067 0.000 2.117 36 D HA -0.134 4.506 4.640 0.000 0.000 0.197 36 D C 1.948 178.171 176.300 -0.129 0.000 0.987 36 D CA 1.039 55.022 54.000 -0.028 0.000 0.829 36 D CB -0.332 40.511 40.800 0.072 0.000 0.961 36 D HN 0.335 nan 8.370 nan 0.000 0.460 37 L N 0.907 121.979 121.223 -0.253 0.000 2.046 37 L HA -0.069 4.271 4.340 0.000 0.000 0.208 37 L C 2.083 178.808 176.870 -0.243 0.000 1.077 37 L CA 1.678 56.341 54.840 -0.295 0.000 0.747 37 L CB -0.788 41.013 42.059 -0.430 0.000 0.896 37 L HN -0.024 nan 8.230 nan 0.000 0.432 38 A N -1.493 121.177 122.820 -0.250 0.000 1.902 38 A HA -0.198 4.122 4.320 0.000 0.000 0.217 38 A C 2.399 179.731 177.584 -0.419 0.000 1.181 38 A CA 2.019 53.834 52.037 -0.371 0.000 0.623 38 A CB -0.997 17.781 19.000 -0.371 0.000 0.818 38 A HN 0.523 nan 8.150 nan 0.000 0.443 39 S N -0.346 115.249 115.700 -0.174 0.000 2.368 39 S HA -0.146 4.325 4.470 0.000 0.000 0.225 39 S C 1.956 176.520 174.600 -0.061 0.000 1.030 39 S CA 1.356 59.543 58.200 -0.021 0.000 0.999 39 S CB -0.289 62.955 63.200 0.073 0.000 0.844 39 S HN 0.586 nan 8.310 nan 0.000 0.459 40 E N 0.955 121.111 120.200 -0.074 0.000 2.051 40 E HA -0.058 4.292 4.350 0.000 0.000 0.192 40 E C 2.095 178.701 176.600 0.009 0.000 0.991 40 E CA 0.827 57.207 56.400 -0.034 0.000 0.799 40 E CB -0.359 29.336 29.700 -0.009 0.000 0.748 40 E HN 0.507 nan 8.360 nan 0.000 0.449 41 I N 1.049 121.587 120.570 -0.054 0.000 2.226 41 I HA -0.246 3.924 4.170 0.000 0.000 0.245 41 I C 2.525 178.611 176.117 -0.052 0.000 1.100 41 I CA 1.016 62.294 61.300 -0.037 0.000 1.374 41 I CB -0.348 37.578 38.000 -0.122 0.000 1.057 41 I HN -0.004 nan 8.210 nan 0.000 0.413 42 A N 0.677 123.404 122.820 -0.155 0.000 1.940 42 A HA -0.274 4.046 4.320 0.000 0.000 0.219 42 A C 2.381 179.963 177.584 -0.004 0.000 1.176 42 A CA 1.967 53.945 52.037 -0.099 0.000 0.631 42 A CB -0.527 18.382 19.000 -0.151 0.000 0.814 42 A HN 0.365 nan 8.150 nan 0.000 0.446 43 K N -1.428 118.957 120.400 -0.024 0.000 2.057 43 K HA -0.197 4.123 4.320 0.000 0.000 0.206 43 K C 2.007 178.562 176.600 -0.074 0.000 1.050 43 K CA 1.438 57.689 56.287 -0.060 0.000 0.935 43 K CB -0.285 32.136 32.500 -0.131 0.000 0.715 43 K HN 0.603 nan 8.250 nan 0.000 0.439 44 H N 0.425 119.483 119.070 -0.020 0.000 2.423 44 H HA -0.074 4.482 4.556 -0.000 0.000 0.297 44 H C 1.990 177.309 175.328 -0.015 0.000 1.075 44 H CA 1.698 57.736 56.048 -0.017 0.000 1.342 44 H CB 0.127 29.875 29.762 -0.024 0.000 1.395 44 H HN 0.447 nan 8.280 nan 0.000 0.530 45 I N -3.456 117.173 120.570 0.099 0.000 3.968 45 I HA 0.326 4.496 4.170 0.000 0.000 0.328 45 I C 0.973 177.110 176.117 0.033 0.000 1.290 45 I CA 0.558 61.888 61.300 0.050 0.000 1.163 45 I CB 0.551 38.565 38.000 0.022 0.000 1.024 45 I HN 0.112 nan 8.210 nan 0.000 0.413 46 G N 3.631 112.450 108.800 0.032 0.000 2.289 46 G HA2 -0.229 3.731 3.960 0.000 0.000 0.280 46 G HA3 -0.229 3.731 3.960 0.000 0.000 0.280 46 G C -0.172 174.749 174.900 0.036 0.000 1.089 46 G CA 0.475 45.593 45.100 0.029 0.000 0.939 46 G HN 0.798 nan 8.290 nan 0.000 0.499 47 I N -3.571 117.031 120.570 0.053 0.000 2.740 47 I HA 0.815 4.985 4.170 0.000 0.000 0.303 47 I C 0.032 176.233 176.117 0.140 0.000 1.044 47 I CA -1.690 59.654 61.300 0.075 0.000 1.064 47 I CB 1.712 39.749 38.000 0.062 0.000 1.249 47 I HN -0.051 nan 8.210 nan 0.000 0.433 48 K N 3.432 123.902 120.400 0.117 0.000 2.118 48 K HA 0.541 4.861 4.320 0.000 0.000 0.264 48 K C -1.411 175.302 176.600 0.189 0.000 1.000 48 K CA -0.453 55.902 56.287 0.115 0.000 0.929 48 K CB 1.306 33.821 32.500 0.026 0.000 1.021 48 K HN 0.706 nan 8.250 nan 0.000 0.463 49 Y N -1.486 118.811 120.300 -0.005 0.000 2.609 49 Y HA 0.605 5.155 4.550 0.000 0.000 0.336 49 Y C -1.363 174.537 175.900 -0.000 0.000 1.129 49 Y CA -1.482 56.613 58.100 -0.009 0.000 1.040 49 Y CB 1.456 39.905 38.460 -0.020 0.000 1.310 49 Y HN 0.300 nan 8.280 nan 0.000 0.460 50 K N 2.567 123.001 120.400 0.057 0.000 2.507 50 K HA 0.545 4.865 4.320 0.000 0.000 0.252 50 K C -1.695 174.959 176.600 0.091 0.000 0.943 50 K CA -0.581 55.707 56.287 0.003 0.000 0.808 50 K CB 1.220 33.722 32.500 0.003 0.000 1.142 50 K HN 0.828 nan 8.250 nan 0.000 0.426 51 I N 3.286 123.911 120.570 0.092 0.000 2.533 51 I HA 0.265 4.435 4.170 0.000 0.000 0.284 51 I C -0.082 176.029 176.117 -0.010 0.000 1.109 51 I CA -0.052 61.264 61.300 0.028 0.000 1.412 51 I CB 1.177 39.148 38.000 -0.049 0.000 1.396 51 I HN 0.711 nan 8.210 nan 0.000 0.543 52 A N 8.225 131.015 122.820 -0.050 0.000 2.363 52 A HA 0.545 4.865 4.320 0.000 0.000 0.296 52 A C -0.382 177.145 177.584 -0.095 0.000 1.237 52 A CA -0.632 51.382 52.037 -0.039 0.000 0.773 52 A CB 0.398 19.391 19.000 -0.013 0.000 1.153 52 A HN 0.488 nan 8.150 nan 0.000 0.473 53 I N 2.582 123.084 120.570 -0.113 0.000 2.618 53 I HA -0.005 4.165 4.170 0.000 0.000 0.284 53 I C 1.016 177.078 176.117 -0.091 0.000 1.146 53 I CA 0.172 61.382 61.300 -0.150 0.000 1.425 53 I CB 1.018 38.934 38.000 -0.139 0.000 1.383 53 I HN 0.404 nan 8.210 nan 0.000 0.562 54 V N 10.489 130.336 119.914 -0.112 0.000 2.509 54 V HA -0.006 4.114 4.120 0.000 0.000 0.297 54 V C -1.134 174.932 176.094 -0.047 0.000 1.014 54 V CA -0.561 61.693 62.300 -0.078 0.000 1.127 54 V CB 0.664 32.423 31.823 -0.106 0.000 0.925 54 V HN 0.656 nan 8.190 nan 0.000 0.480 55 P HA -0.131 nan 4.420 nan 0.000 0.216 55 P C 0.981 178.283 177.300 0.002 0.000 1.150 55 P CA 1.563 64.663 63.100 -0.000 0.000 0.837 55 P CB 0.057 31.763 31.700 0.011 0.000 0.786 56 D N -1.711 118.691 120.400 0.003 0.000 2.349 56 D HA 0.061 4.701 4.640 0.000 0.000 0.224 56 D C 1.343 177.644 176.300 0.002 0.000 1.029 56 D CA 0.682 54.689 54.000 0.012 0.000 0.879 56 D CB -1.137 39.679 40.800 0.027 0.000 0.906 56 D HN 0.201 nan 8.370 nan 0.000 0.528 57 G N 0.141 108.923 108.800 -0.030 0.000 2.179 57 G HA2 -0.324 3.636 3.960 0.000 0.000 0.257 57 G HA3 -0.324 3.636 3.960 0.000 0.000 0.257 57 G C 0.040 174.901 174.900 -0.066 0.000 1.010 57 G CA 0.512 45.578 45.100 -0.056 0.000 0.736 57 G HN 0.516 nan 8.290 nan 0.000 0.513 58 K N -1.653 118.713 120.400 -0.056 0.000 2.281 58 K HA 0.613 4.933 4.320 0.000 0.000 0.242 58 K C 0.614 177.170 176.600 -0.072 0.000 0.971 58 K CA -1.076 55.211 56.287 -0.001 0.000 0.834 58 K CB 1.226 33.772 32.500 0.077 0.000 1.181 58 K HN 0.006 nan 8.250 nan 0.000 0.435 59 Y N 0.512 120.840 120.300 0.048 0.000 2.176 59 Y HA 0.070 4.620 4.550 0.000 0.000 0.291 59 Y C 1.140 177.089 175.900 0.082 0.000 1.122 59 Y CA 1.156 59.281 58.100 0.042 0.000 1.128 59 Y CB 0.503 38.986 38.460 0.038 0.000 1.005 59 Y HN 0.787 nan 8.280 nan 0.000 0.509 60 G N -0.766 108.207 108.800 0.288 0.000 2.196 60 G HA2 0.481 4.441 3.960 0.000 0.000 0.215 60 G HA3 0.481 4.441 3.960 0.000 0.000 0.215 60 G C -1.798 173.325 174.900 0.371 0.000 1.640 60 G CA -0.454 44.832 45.100 0.310 0.000 0.946 60 G HN 0.429 nan 8.290 nan 0.000 0.710 61 A N 2.311 125.318 122.820 0.312 0.000 2.587 61 A HA 0.941 5.261 4.320 0.000 0.000 0.293 61 A C -0.302 177.153 177.584 -0.215 0.000 1.087 61 A CA -0.799 51.300 52.037 0.103 0.000 0.692 61 A CB 1.861 20.881 19.000 0.032 0.000 1.291 61 A HN 1.039 nan 8.150 nan 0.000 0.407 62 R N 1.282 121.355 120.500 -0.712 0.000 2.312 62 R HA 0.266 4.606 4.340 0.000 0.000 0.311 62 R C -1.021 175.010 176.300 -0.447 0.000 1.004 62 R CA -0.488 55.024 56.100 -0.979 0.000 0.902 62 R CB 0.808 30.161 30.300 -1.579 0.000 1.073 62 R HN 0.851 nan 8.270 nan 0.000 0.457 63 D N 3.240 123.458 120.400 -0.304 0.000 2.383 63 D HA 0.029 4.669 4.640 0.000 0.000 0.252 63 D C 0.628 176.833 176.300 -0.159 0.000 1.166 63 D CA 0.186 54.085 54.000 -0.168 0.000 0.879 63 D CB 1.630 42.369 40.800 -0.101 0.000 1.164 63 D HN 0.700 nan 8.370 nan 0.000 0.462 64 A N 4.497 127.247 122.820 -0.115 0.000 1.969 64 A HA -0.169 4.151 4.320 0.000 0.000 0.218 64 A C 1.587 179.133 177.584 -0.062 0.000 1.169 64 A CA 1.233 53.217 52.037 -0.089 0.000 0.635 64 A CB 0.054 19.018 19.000 -0.060 0.000 0.810 64 A HN 0.623 nan 8.150 nan 0.000 0.445 65 D N -0.928 119.442 120.400 -0.051 0.000 2.197 65 D HA -0.066 4.574 4.640 0.000 0.000 0.212 65 D C 2.203 178.484 176.300 -0.032 0.000 0.963 65 D CA 2.060 56.039 54.000 -0.034 0.000 0.864 65 D CB -0.640 40.146 40.800 -0.025 0.000 1.009 65 D HN 0.584 nan 8.370 nan 0.000 0.479 66 T N -1.507 113.024 114.554 -0.038 0.000 3.067 66 T HA 0.017 4.367 4.350 0.000 0.000 0.257 66 T C 0.850 175.536 174.700 -0.025 0.000 1.105 66 T CA 0.146 62.229 62.100 -0.028 0.000 1.104 66 T CB 0.259 69.110 68.868 -0.027 0.000 0.925 66 T HN -0.172 nan 8.240 nan 0.000 0.498 67 K N 0.313 120.678 120.400 -0.059 0.000 3.274 67 K HA -0.128 4.192 4.320 0.000 0.000 0.300 67 K C -0.086 176.479 176.600 -0.059 0.000 1.230 67 K CA 0.434 56.674 56.287 -0.079 0.000 0.884 67 K CB -2.822 29.669 32.500 -0.015 0.000 1.242 67 K HN 0.597 nan 8.250 nan 0.000 0.467 68 I N 0.467 121.017 120.570 -0.033 0.000 2.428 68 I HA 0.142 4.312 4.170 0.000 0.000 0.289 68 I C 0.638 176.785 176.117 0.050 0.000 1.019 68 I CA -0.586 60.776 61.300 0.104 0.000 1.351 68 I CB 0.426 38.453 38.000 0.045 0.000 1.412 68 I HN -0.027 nan 8.210 nan 0.000 0.513 69 W N 6.330 127.798 121.300 0.280 0.000 2.316 69 W HA 0.198 4.859 4.660 0.000 0.000 0.311 69 W C 0.477 177.124 176.519 0.213 0.000 1.217 69 W CA -0.209 57.246 57.345 0.184 0.000 1.199 69 W CB 0.565 30.067 29.460 0.069 0.000 1.202 69 W HN 0.516 nan 8.180 nan 0.000 0.528 70 N N 1.827 120.733 118.700 0.345 0.000 2.604 70 N HA 0.773 5.513 4.740 0.000 0.000 0.297 70 N C 0.627 176.272 175.510 0.225 0.000 1.266 70 N CA 0.130 53.323 53.050 0.238 0.000 0.961 70 N CB 0.005 38.572 38.487 0.135 0.000 1.166 70 N HN 0.689 nan 8.380 nan 0.000 0.601 71 G N -0.752 108.131 108.800 0.138 0.000 2.601 71 G HA2 -0.311 3.649 3.960 0.000 0.000 0.252 71 G HA3 -0.311 3.649 3.960 0.000 0.000 0.252 71 G C 0.679 175.611 174.900 0.054 0.000 1.294 71 G CA 0.518 45.668 45.100 0.084 0.000 0.912 71 G HN 0.662 nan 8.290 nan 0.000 0.574 72 M N -0.558 119.043 119.600 0.001 0.000 2.159 72 M HA -0.104 4.376 4.480 0.000 0.000 0.263 72 M C 2.811 179.087 176.300 -0.041 0.000 1.063 72 M CA 2.057 57.333 55.300 -0.039 0.000 1.110 72 M CB -0.564 31.989 32.600 -0.079 0.000 1.374 72 M HN 0.394 nan 8.290 nan 0.000 0.411 73 V N 0.335 120.243 119.914 -0.011 0.000 2.287 73 V HA -0.228 3.892 4.120 0.000 0.000 0.248 73 V C 2.594 178.607 176.094 -0.135 0.000 1.053 73 V CA 2.243 64.469 62.300 -0.123 0.000 1.027 73 V CB -1.763 29.985 31.823 -0.124 0.000 0.646 73 V HN 0.637 nan 8.190 nan 0.000 0.447 74 G N -0.350 108.492 108.800 0.071 0.000 2.440 74 G HA2 -0.236 3.724 3.960 0.000 0.000 0.218 74 G HA3 -0.236 3.724 3.960 0.000 0.000 0.218 74 G C 1.453 176.421 174.900 0.114 0.000 1.154 74 G CA 0.769 45.973 45.100 0.174 0.000 0.767 74 G HN 0.496 nan 8.290 nan 0.000 0.552 75 E N 0.492 120.731 120.200 0.065 0.000 2.085 75 E HA -0.081 4.269 4.350 0.000 0.000 0.194 75 E C 2.687 179.269 176.600 -0.030 0.000 0.994 75 E CA 0.587 57.010 56.400 0.038 0.000 0.801 75 E CB -0.358 29.342 29.700 0.001 0.000 0.743 75 E HN 0.475 nan 8.360 nan 0.000 0.453 76 L N 0.170 121.326 121.223 -0.111 0.000 2.044 76 L HA -0.125 4.215 4.340 0.000 0.000 0.205 76 L C 2.592 179.330 176.870 -0.220 0.000 1.075 76 L CA 0.673 55.413 54.840 -0.166 0.000 0.747 76 L CB -0.561 41.363 42.059 -0.226 0.000 0.903 76 L HN -0.030 nan 8.230 nan 0.000 0.435 77 V N -0.979 118.724 119.914 -0.352 0.000 2.392 77 V HA -0.291 3.829 4.120 0.000 0.000 0.249 77 V C 1.769 177.563 176.094 -0.500 0.000 1.059 77 V CA 1.752 63.731 62.300 -0.536 0.000 1.051 77 V CB -0.612 30.710 31.823 -0.836 0.000 0.658 77 V HN 0.372 nan 8.190 nan 0.000 0.455 78 Y N 0.094 120.380 120.300 -0.024 0.000 2.468 78 Y HA 0.475 5.026 4.550 0.000 0.000 0.268 78 Y C 1.774 177.667 175.900 -0.012 0.000 1.177 78 Y CA 0.056 58.155 58.100 -0.002 0.000 1.265 78 Y CB -0.171 38.302 38.460 0.022 0.000 1.103 78 Y HN 0.292 nan 8.280 nan 0.000 0.522 79 G N 0.164 108.990 108.800 0.043 0.000 2.137 79 G HA2 -0.275 3.685 3.960 0.000 0.000 0.237 79 G HA3 -0.275 3.685 3.960 0.000 0.000 0.237 79 G C 1.195 176.112 174.900 0.028 0.000 1.002 79 G CA 0.336 45.449 45.100 0.021 0.000 0.702 79 G HN 0.247 nan 8.290 nan 0.000 0.515 80 K N -0.426 119.997 120.400 0.038 0.000 2.356 80 K HA 0.579 4.899 4.320 0.000 0.000 0.195 80 K C 1.080 177.684 176.600 0.007 0.000 1.037 80 K CA 1.117 57.423 56.287 0.031 0.000 1.014 80 K CB 0.654 33.184 32.500 0.050 0.000 0.815 80 K HN 1.163 nan 8.250 nan 0.000 0.507 81 A N 0.420 123.232 122.820 -0.013 0.000 2.556 81 A HA 0.476 4.796 4.320 0.000 0.000 0.294 81 A C -0.094 177.464 177.584 -0.045 0.000 1.091 81 A CA -0.536 51.484 52.037 -0.028 0.000 0.704 81 A CB 1.375 20.350 19.000 -0.040 0.000 1.300 81 A HN 0.028 nan 8.150 nan 0.000 0.406 82 E N -0.201 119.974 120.200 -0.042 0.000 2.431 82 E HA 0.307 4.657 4.350 0.000 0.000 0.200 82 E C -0.491 176.064 176.600 -0.075 0.000 0.995 82 E CA 0.470 56.839 56.400 -0.053 0.000 0.915 82 E CB 0.757 30.437 29.700 -0.033 0.000 0.930 82 E HN 0.532 nan 8.360 nan 0.000 0.496 83 I N 0.032 120.554 120.570 -0.079 0.000 2.743 83 I HA 0.339 4.509 4.170 0.000 0.000 0.292 83 I C -1.979 174.076 176.117 -0.103 0.000 1.343 83 I CA -0.742 60.499 61.300 -0.099 0.000 1.038 83 I CB 1.809 39.754 38.000 -0.092 0.000 1.311 83 I HN -0.172 nan 8.210 nan 0.000 0.426 84 A N 8.276 131.025 122.820 -0.118 0.000 2.258 84 A HA 0.767 5.087 4.320 0.000 0.000 0.316 84 A C -0.897 176.640 177.584 -0.080 0.000 1.279 84 A CA -0.393 51.581 52.037 -0.105 0.000 0.876 84 A CB 0.395 19.327 19.000 -0.113 0.000 1.170 84 A HN 0.581 nan 8.150 nan 0.000 0.520 85 I N 2.670 123.181 120.570 -0.097 0.000 2.428 85 I HA 0.606 4.776 4.170 0.000 0.000 0.279 85 I C 0.231 176.293 176.117 -0.092 0.000 1.040 85 I CA 0.074 61.309 61.300 -0.109 0.000 1.171 85 I CB 1.159 39.054 38.000 -0.176 0.000 1.312 85 I HN 0.773 nan 8.210 nan 0.000 0.470 86 A N 7.520 130.327 122.820 -0.022 0.000 2.566 86 A HA 0.673 4.993 4.320 0.000 0.000 0.290 86 A C -2.850 174.677 177.584 -0.096 0.000 1.071 86 A CA -0.960 51.031 52.037 -0.077 0.000 0.658 86 A CB 1.374 20.303 19.000 -0.117 0.000 1.285 86 A HN 0.339 nan 8.150 nan 0.000 0.427 87 P HA 0.291 nan 4.420 nan 0.000 0.230 87 P C -0.828 175.987 177.300 -0.807 0.000 1.791 87 P CA 0.215 62.562 63.100 -1.256 0.000 1.020 87 P CB -0.346 30.343 31.700 -1.685 0.000 1.977 88 L N 2.357 123.417 121.223 -0.272 0.000 2.265 88 L HA 0.348 4.688 4.340 0.000 0.000 0.289 88 L C 0.071 177.045 176.870 0.173 0.000 1.033 88 L CA 0.025 54.918 54.840 0.088 0.000 0.814 88 L CB 0.955 43.159 42.059 0.241 0.000 1.203 88 L HN -0.035 nan 8.230 nan 0.000 0.423 89 T N 6.261 120.890 114.554 0.124 0.000 2.870 89 T HA 0.332 4.682 4.350 0.000 0.000 0.300 89 T C 0.552 175.115 174.700 -0.228 0.000 0.989 89 T CA 0.026 62.151 62.100 0.041 0.000 1.139 89 T CB 0.071 68.937 68.868 -0.005 0.000 0.920 89 T HN 0.398 nan 8.240 nan 0.000 0.537 90 I N 4.573 124.835 120.570 -0.513 0.000 2.494 90 I HA 0.176 4.346 4.170 0.000 0.000 0.289 90 I C 1.154 176.985 176.117 -0.477 0.000 1.106 90 I CA 0.045 60.765 61.300 -0.966 0.000 1.369 90 I CB -0.068 37.468 38.000 -0.774 0.000 1.410 90 I HN 0.709 nan 8.210 nan 0.000 0.523 91 T N 3.600 117.942 114.554 -0.354 0.000 2.901 91 T HA 0.292 4.642 4.350 0.000 0.000 0.293 91 T C 0.722 175.389 174.700 -0.055 0.000 1.084 91 T CA -0.919 61.101 62.100 -0.133 0.000 1.008 91 T CB 1.836 70.684 68.868 -0.034 0.000 1.170 91 T HN 0.343 nan 8.240 nan 0.000 0.509 92 L N 1.655 122.864 121.223 -0.024 0.000 1.994 92 L HA -0.021 4.319 4.340 0.000 0.000 0.208 92 L C 2.342 179.249 176.870 0.061 0.000 1.071 92 L CA 1.962 56.807 54.840 0.008 0.000 0.745 92 L CB -1.208 40.850 42.059 -0.002 0.000 0.892 92 L HN 0.724 nan 8.230 nan 0.000 0.431 93 V N 0.649 120.621 119.914 0.096 0.000 2.392 93 V HA -0.274 3.846 4.120 0.000 0.000 0.249 93 V C 2.798 179.021 176.094 0.216 0.000 1.059 93 V CA 1.935 64.348 62.300 0.188 0.000 1.051 93 V CB -0.662 31.303 31.823 0.236 0.000 0.658 93 V HN 0.478 nan 8.190 nan 0.000 0.455 94 R N -0.385 120.216 120.500 0.168 0.000 2.090 94 R HA -0.077 4.263 4.340 0.000 0.000 0.228 94 R C 2.290 178.648 176.300 0.097 0.000 1.110 94 R CA 0.976 57.117 56.100 0.068 0.000 0.973 94 R CB -0.262 30.183 30.300 0.243 0.000 0.869 94 R HN 0.487 nan 8.270 nan 0.000 0.440 95 E N 1.029 121.337 120.200 0.179 0.000 2.265 95 E HA -0.198 4.152 4.350 0.000 0.000 0.196 95 E C 1.495 178.124 176.600 0.049 0.000 0.996 95 E CA 1.051 57.544 56.400 0.155 0.000 0.832 95 E CB 0.069 29.834 29.700 0.108 0.000 0.756 95 E HN 0.481 nan 8.360 nan 0.000 0.491 96 E N 0.073 120.294 120.200 0.036 0.000 2.347 96 E HA -0.105 4.245 4.350 0.000 0.000 0.196 96 E C 1.968 178.549 176.600 -0.032 0.000 1.008 96 E CA 1.115 57.528 56.400 0.021 0.000 0.852 96 E CB 0.291 30.031 29.700 0.067 0.000 0.783 96 E HN 0.200 nan 8.360 nan 0.000 0.505 97 V N -1.990 117.848 119.914 -0.126 0.000 3.539 97 V HA 0.274 4.394 4.120 0.000 0.000 0.262 97 V C 0.672 176.584 176.094 -0.304 0.000 1.381 97 V CA -0.366 61.786 62.300 -0.246 0.000 1.060 97 V CB -0.144 31.404 31.823 -0.458 0.000 0.842 97 V HN 0.116 nan 8.190 nan 0.000 0.445 98 I N -2.513 117.882 120.570 -0.292 0.000 3.239 98 I HA 0.751 4.921 4.170 0.000 0.000 0.314 98 I C -1.492 174.483 176.117 -0.236 0.000 1.126 98 I CA -0.827 60.282 61.300 -0.318 0.000 0.973 98 I CB 2.202 39.920 38.000 -0.471 0.000 1.252 98 I HN -0.173 nan 8.210 nan 0.000 0.463 99 D N 1.468 121.713 120.400 -0.258 0.000 2.228 99 D HA 0.568 5.208 4.640 0.000 0.000 0.247 99 D C -1.354 174.786 176.300 -0.267 0.000 0.995 99 D CA 0.184 54.097 54.000 -0.144 0.000 0.903 99 D CB 2.191 42.940 40.800 -0.085 0.000 1.205 99 D HN 0.325 nan 8.370 nan 0.000 0.459 100 F N 0.239 120.169 119.950 -0.034 0.000 2.551 100 F HA 0.205 4.732 4.527 0.000 0.000 0.316 100 F C 1.025 176.828 175.800 0.005 0.000 1.089 100 F CA -0.891 57.104 58.000 -0.008 0.000 0.915 100 F CB 1.645 40.641 39.000 -0.006 0.000 1.186 100 F HN 0.147 nan 8.300 nan 0.000 0.456 101 S N 2.225 118.062 115.700 0.228 0.000 2.587 101 S HA 0.247 4.717 4.470 0.000 0.000 0.260 101 S C 0.041 174.734 174.600 0.155 0.000 1.353 101 S CA -0.978 57.318 58.200 0.160 0.000 0.995 101 S CB 0.464 63.760 63.200 0.159 0.000 0.912 101 S HN 0.416 nan 8.310 nan 0.000 0.568 102 K N 1.439 121.897 120.400 0.096 0.000 2.440 102 K HA 0.217 4.537 4.320 0.000 0.000 0.270 102 K C -2.460 174.189 176.600 0.081 0.000 0.980 102 K CA -1.547 54.776 56.287 0.060 0.000 0.953 102 K CB -0.728 31.794 32.500 0.036 0.000 0.925 102 K HN 0.494 nan 8.250 nan 0.000 0.497 103 P HA -0.014 nan 4.420 nan 0.000 0.268 103 P C 0.242 177.572 177.300 0.049 0.000 1.204 103 P CA 0.098 63.171 63.100 -0.046 0.000 0.768 103 P CB 0.075 31.688 31.700 -0.145 0.000 0.842 104 F N 0.865 120.874 119.950 0.098 0.000 2.746 104 F HA 0.494 5.021 4.527 -0.000 0.000 0.297 104 F C 0.462 176.343 175.800 0.136 0.000 1.113 104 F CA -0.114 57.967 58.000 0.135 0.000 1.367 104 F CB 0.153 39.273 39.000 0.200 0.000 1.111 104 F HN 0.098 nan 8.300 nan 0.000 0.590 105 M N 0.296 119.726 119.600 -0.283 0.000 2.465 105 M HA 0.490 4.970 4.480 0.000 0.000 0.284 105 M C -1.461 174.602 176.300 -0.395 0.000 1.212 105 M CA -0.409 54.743 55.300 -0.247 0.000 0.910 105 M CB 2.336 34.813 32.600 -0.204 0.000 1.725 105 M HN -0.115 nan 8.290 nan 0.000 0.477 106 S N 4.024 119.537 115.700 -0.312 0.000 2.501 106 S HA 0.927 5.397 4.470 0.000 0.000 0.301 106 S C -1.175 173.220 174.600 -0.341 0.000 1.096 106 S CA -0.783 57.230 58.200 -0.312 0.000 1.063 106 S CB 1.412 64.494 63.200 -0.196 0.000 1.042 106 S HN 0.612 nan 8.310 nan 0.000 0.494 107 L N -0.312 120.692 121.223 -0.365 0.000 2.892 107 L HA 1.072 5.412 4.340 0.000 0.000 0.269 107 L C -0.503 176.202 176.870 -0.275 0.000 1.058 107 L CA -0.918 53.724 54.840 -0.331 0.000 0.923 107 L CB 1.309 43.076 42.059 -0.486 0.000 1.518 107 L HN 0.736 nan 8.230 nan 0.000 0.402 108 G N -0.040 108.624 108.800 -0.227 0.000 2.692 108 G HA2 0.650 4.610 3.960 0.000 0.000 0.291 108 G HA3 0.650 4.610 3.960 0.000 0.000 0.291 108 G C -1.265 173.493 174.900 -0.237 0.000 1.423 108 G CA -1.036 43.919 45.100 -0.241 0.000 0.843 108 G HN 0.735 nan 8.290 nan 0.000 0.486 109 I N 1.452 121.819 120.570 -0.338 0.000 2.752 109 I HA 0.309 4.479 4.170 0.000 0.000 0.287 109 I C 0.928 176.914 176.117 -0.219 0.000 1.188 109 I CA 0.580 61.685 61.300 -0.326 0.000 1.427 109 I CB 1.041 38.698 38.000 -0.573 0.000 1.365 109 I HN 0.601 nan 8.210 nan 0.000 0.585 110 S N 6.012 121.636 115.700 -0.127 0.000 2.651 110 S HA 0.702 5.172 4.470 0.000 0.000 0.279 110 S C -0.825 173.754 174.600 -0.035 0.000 1.148 110 S CA -0.993 57.170 58.200 -0.063 0.000 0.837 110 S CB 1.609 64.795 63.200 -0.023 0.000 1.138 110 S HN 0.391 nan 8.310 nan 0.000 0.478 111 I N 1.683 122.245 120.570 -0.013 0.000 2.354 111 I HA 0.395 4.565 4.170 0.000 0.000 0.292 111 I C -0.209 175.926 176.117 0.030 0.000 0.989 111 I CA -0.488 60.806 61.300 -0.010 0.000 1.188 111 I CB 1.663 39.646 38.000 -0.028 0.000 1.342 111 I HN 0.652 nan 8.210 nan 0.000 0.457 112 M N 8.576 128.216 119.600 0.067 0.000 2.180 112 M HA 0.603 5.084 4.480 0.000 0.000 0.350 112 M C -1.036 175.317 176.300 0.089 0.000 1.125 112 M CA -0.508 54.858 55.300 0.110 0.000 1.031 112 M CB 1.069 33.790 32.600 0.201 0.000 1.623 112 M HN 0.599 nan 8.290 nan 0.000 0.451 113 I N 1.181 121.792 120.570 0.069 0.000 2.846 113 I HA 0.623 4.793 4.170 0.000 0.000 0.307 113 I C -0.860 175.298 176.117 0.067 0.000 1.053 113 I CA -1.204 60.131 61.300 0.058 0.000 1.050 113 I CB 1.739 39.758 38.000 0.032 0.000 1.239 113 I HN 0.594 nan 8.210 nan 0.000 0.439 114 K N 3.267 123.710 120.400 0.071 0.000 2.401 114 K HA 0.182 4.502 4.320 0.000 0.000 0.278 114 K C -0.376 176.251 176.600 0.046 0.000 1.018 114 K CA -0.002 56.323 56.287 0.062 0.000 0.981 114 K CB 0.550 33.091 32.500 0.068 0.000 0.933 114 K HN 0.552 nan 8.250 nan 0.000 0.477 115 K N 2.336 122.759 120.400 0.039 0.000 2.511 115 K HA -0.018 4.302 4.320 0.000 0.000 0.280 115 K C 0.813 177.430 176.600 0.028 0.000 1.008 115 K CA 1.273 57.579 56.287 0.031 0.000 1.050 115 K CB 0.158 32.675 32.500 0.027 0.000 0.889 115 K HN 0.930 nan 8.250 nan 0.000 0.484 116 G N 2.175 110.989 108.800 0.024 0.000 2.213 116 G HA2 -0.242 3.718 3.960 0.000 0.000 0.226 116 G HA3 -0.242 3.718 3.960 0.000 0.000 0.226 116 G C 0.197 175.109 174.900 0.020 0.000 0.992 116 G CA -0.041 45.071 45.100 0.020 0.000 0.632 116 G HN 0.584 nan 8.290 nan 0.000 0.511 117 T N 4.058 118.626 114.554 0.023 0.000 2.853 117 T HA 0.438 4.788 4.350 0.000 0.000 0.298 117 T C -1.632 173.075 174.700 0.011 0.000 0.978 117 T CA 0.251 62.363 62.100 0.021 0.000 1.152 117 T CB 1.534 70.417 68.868 0.025 0.000 0.914 117 T HN 0.221 nan 8.240 nan 0.000 0.539 118 P HA 0.296 nan 4.420 nan 0.000 0.230 118 P C -0.890 176.406 177.300 -0.007 0.000 1.791 118 P CA -0.075 63.026 63.100 0.002 0.000 1.020 118 P CB -0.262 31.439 31.700 0.003 0.000 1.977 119 I N 1.398 121.962 120.570 -0.010 0.000 2.607 119 I HA 0.221 4.391 4.170 0.000 0.000 0.290 119 I C 0.779 176.886 176.117 -0.017 0.000 1.129 119 I CA -0.579 60.707 61.300 -0.023 0.000 1.042 119 I CB 2.487 40.464 38.000 -0.039 0.000 1.242 119 I HN 0.073 nan 8.210 nan 0.000 0.421 120 E N 2.809 122.998 120.200 -0.018 0.000 2.641 120 E HA 0.149 4.499 4.350 0.000 0.000 0.224 120 E C -0.107 176.487 176.600 -0.010 0.000 0.951 120 E CA -0.018 56.376 56.400 -0.010 0.000 1.102 120 E CB 1.142 30.839 29.700 -0.005 0.000 1.091 120 E HN 0.677 nan 8.360 nan 0.000 0.507 121 S N -1.315 114.374 115.700 -0.018 0.000 2.611 121 S HA 0.588 5.058 4.470 0.000 0.000 0.268 121 S C 0.647 175.237 174.600 -0.017 0.000 1.156 121 S CA -0.366 57.831 58.200 -0.005 0.000 0.817 121 S CB 1.213 64.415 63.200 0.002 0.000 1.122 121 S HN -0.032 nan 8.310 nan 0.000 0.466 122 A N 0.903 123.743 122.820 0.034 0.000 1.933 122 A HA -0.021 4.299 4.320 0.000 0.000 0.218 122 A C 1.742 179.330 177.584 0.006 0.000 1.175 122 A CA 2.088 54.161 52.037 0.060 0.000 0.628 122 A CB -1.301 17.877 19.000 0.295 0.000 0.814 122 A HN 0.913 nan 8.150 nan 0.000 0.444 123 E N 0.554 120.757 120.200 0.005 0.000 2.085 123 E HA -0.178 4.172 4.350 0.000 0.000 0.194 123 E C 1.541 178.122 176.600 -0.033 0.000 0.994 123 E CA 1.402 57.791 56.400 -0.019 0.000 0.801 123 E CB -0.290 29.398 29.700 -0.021 0.000 0.743 123 E HN 0.551 nan 8.360 nan 0.000 0.453 124 D N 0.247 120.624 120.400 -0.039 0.000 2.123 124 D HA -0.143 4.497 4.640 0.000 0.000 0.196 124 D C 1.946 178.198 176.300 -0.079 0.000 0.992 124 D CA 0.837 54.808 54.000 -0.048 0.000 0.833 124 D CB -0.216 40.558 40.800 -0.044 0.000 0.954 124 D HN 0.150 nan 8.370 nan 0.000 0.455 125 L N 0.414 121.549 121.223 -0.147 0.000 2.017 125 L HA -0.143 4.197 4.340 0.000 0.000 0.208 125 L C 2.439 179.214 176.870 -0.160 0.000 1.073 125 L CA 1.234 55.908 54.840 -0.276 0.000 0.745 125 L CB -0.375 41.287 42.059 -0.662 0.000 0.894 125 L HN -0.010 nan 8.230 nan 0.000 0.432 126 A N 0.641 123.405 122.820 -0.093 0.000 2.015 126 A HA -0.173 4.147 4.320 0.000 0.000 0.219 126 A C 2.055 179.651 177.584 0.019 0.000 1.163 126 A CA 1.434 53.485 52.037 0.022 0.000 0.646 126 A CB -0.373 18.659 19.000 0.052 0.000 0.806 126 A HN 0.531 nan 8.150 nan 0.000 0.448 127 K N -0.339 120.057 120.400 -0.008 0.000 2.437 127 K HA 0.140 4.460 4.320 0.000 0.000 0.198 127 K C -0.068 176.526 176.600 -0.012 0.000 1.024 127 K CA 0.092 56.376 56.287 -0.006 0.000 1.148 127 K CB -0.074 32.419 32.500 -0.010 0.000 0.860 127 K HN 0.590 nan 8.250 nan 0.000 0.515 128 Q N -0.900 118.889 119.800 -0.017 0.000 2.565 128 Q HA 0.286 4.626 4.340 0.000 0.000 0.294 128 Q C -0.071 175.899 176.000 -0.050 0.000 1.005 128 Q CA -0.823 54.965 55.803 -0.025 0.000 0.771 128 Q CB 1.432 30.157 28.738 -0.020 0.000 1.486 128 Q HN 0.053 nan 8.270 nan 0.000 0.422 129 T N -4.077 110.443 114.554 -0.056 0.000 3.087 129 T HA 0.185 4.535 4.350 0.000 0.000 0.283 129 T C 0.817 175.480 174.700 -0.061 0.000 0.956 129 T CA 0.406 62.446 62.100 -0.100 0.000 0.894 129 T CB 0.217 69.038 68.868 -0.077 0.000 1.160 129 T HN 0.554 nan 8.240 nan 0.000 0.532 130 E N 1.816 122.000 120.200 -0.026 0.000 2.208 130 E HA 0.175 4.525 4.350 0.000 0.000 0.193 130 E C 0.173 176.782 176.600 0.016 0.000 0.988 130 E CA 0.570 56.969 56.400 -0.002 0.000 0.828 130 E CB -0.216 29.486 29.700 0.004 0.000 0.763 130 E HN 0.722 nan 8.360 nan 0.000 0.478 131 I N 1.286 121.867 120.570 0.018 0.000 2.355 131 I HA 0.405 4.575 4.170 0.000 0.000 0.288 131 I C -0.064 176.096 176.117 0.072 0.000 0.999 131 I CA -0.945 60.389 61.300 0.057 0.000 1.163 131 I CB 1.588 39.619 38.000 0.050 0.000 1.316 131 I HN 0.030 nan 8.210 nan 0.000 0.454 132 A N 6.724 129.608 122.820 0.106 0.000 2.313 132 A HA 0.711 5.031 4.320 0.000 0.000 0.261 132 A C -0.929 176.693 177.584 0.063 0.000 1.090 132 A CA 0.094 52.194 52.037 0.105 0.000 0.807 132 A CB 0.414 19.602 19.000 0.314 0.000 1.055 132 A HN 0.728 nan 8.150 nan 0.000 0.492 133 Y N -2.659 117.634 120.300 -0.012 0.000 2.624 133 Y HA 0.731 5.281 4.550 0.000 0.000 0.334 133 Y C -0.035 175.790 175.900 -0.126 0.000 1.155 133 Y CA -0.534 57.340 58.100 -0.376 0.000 1.046 133 Y CB 0.666 38.966 38.460 -0.267 0.000 1.316 133 Y HN 1.130 nan 8.280 nan 0.000 0.457 134 G N -0.137 108.637 108.800 -0.043 0.000 2.749 134 G HA2 0.676 4.636 3.960 0.000 0.000 0.300 134 G HA3 0.676 4.636 3.960 0.000 0.000 0.300 134 G C -1.284 173.666 174.900 0.082 0.000 1.352 134 G CA -0.402 44.760 45.100 0.104 0.000 0.789 134 G HN 1.298 nan 8.290 nan 0.000 0.509 135 T N -2.769 111.910 114.554 0.208 0.000 2.754 135 T HA 0.634 4.984 4.350 0.000 0.000 0.296 135 T C -1.048 173.890 174.700 0.395 0.000 1.205 135 T CA -0.619 61.488 62.100 0.012 0.000 1.009 135 T CB 1.493 70.468 68.868 0.179 0.000 1.368 135 T HN 1.047 nan 8.240 nan 0.000 0.509 136 L N 1.694 123.079 121.223 0.270 0.000 2.426 136 L HA 0.468 4.808 4.340 0.000 0.000 0.271 136 L C -0.064 176.988 176.870 0.304 0.000 1.169 136 L CA 0.194 55.263 54.840 0.381 0.000 0.836 136 L CB 0.081 42.311 42.059 0.285 0.000 1.112 136 L HN 0.693 nan 8.230 nan 0.000 0.465 137 D N 1.981 122.552 120.400 0.284 0.000 2.362 137 D HA 0.213 4.853 4.640 0.000 0.000 0.242 137 D C 0.416 176.798 176.300 0.137 0.000 1.132 137 D CA 0.756 54.851 54.000 0.158 0.000 0.907 137 D CB 1.036 41.928 40.800 0.154 0.000 1.195 137 D HN 0.703 nan 8.370 nan 0.000 0.429 138 S N -0.508 115.238 115.700 0.077 0.000 3.635 138 S HA -0.086 4.384 4.470 0.000 0.000 0.328 138 S C 0.385 175.072 174.600 0.144 0.000 1.135 138 S CA 0.678 58.939 58.200 0.102 0.000 0.942 138 S CB -1.536 61.739 63.200 0.125 0.000 0.930 138 S HN 0.755 nan 8.310 nan 0.000 0.512 139 G N 0.621 109.478 108.800 0.096 0.000 2.949 139 G HA2 0.656 4.616 3.960 0.000 0.000 0.285 139 G HA3 0.656 4.616 3.960 0.000 0.000 0.285 139 G C 0.584 175.495 174.900 0.017 0.000 1.395 139 G CA 0.107 45.237 45.100 0.051 0.000 0.901 139 G HN 0.676 nan 8.290 nan 0.000 0.519 140 S N -1.281 114.402 115.700 -0.028 0.000 2.428 140 S HA -0.085 4.385 4.470 0.000 0.000 0.230 140 S C 1.998 176.592 174.600 -0.010 0.000 1.014 140 S CA 2.058 60.246 58.200 -0.020 0.000 0.957 140 S CB -0.428 62.745 63.200 -0.045 0.000 0.784 140 S HN 0.453 nan 8.310 nan 0.000 0.499 141 T N 2.231 116.776 114.554 -0.015 0.000 2.737 141 T HA -0.009 4.341 4.350 0.000 0.000 0.265 141 T C 1.744 176.579 174.700 0.225 0.000 1.038 141 T CA 1.494 63.620 62.100 0.044 0.000 1.144 141 T CB -0.283 68.594 68.868 0.014 0.000 0.866 141 T HN 0.522 nan 8.240 nan 0.000 0.434 142 K N 0.831 121.337 120.400 0.178 0.000 2.063 142 K HA -0.190 4.130 4.320 0.000 0.000 0.208 142 K C 2.362 178.955 176.600 -0.011 0.000 1.048 142 K CA 1.655 58.050 56.287 0.180 0.000 0.928 142 K CB -0.070 32.462 32.500 0.053 0.000 0.713 142 K HN 0.202 nan 8.250 nan 0.000 0.442 143 E N 0.147 120.316 120.200 -0.051 0.000 2.110 143 E HA -0.201 4.149 4.350 0.000 0.000 0.193 143 E C 1.671 178.167 176.600 -0.174 0.000 0.988 143 E CA 1.236 57.549 56.400 -0.145 0.000 0.804 143 E CB -0.376 29.279 29.700 -0.075 0.000 0.745 143 E HN 0.379 nan 8.360 nan 0.000 0.458 144 F N -0.223 119.579 119.950 -0.247 0.000 2.091 144 F HA -0.228 4.300 4.527 0.000 0.000 0.299 144 F C 1.608 177.132 175.800 -0.459 0.000 1.103 144 F CA 1.773 59.549 58.000 -0.374 0.000 1.228 144 F CB -0.354 38.353 39.000 -0.489 0.000 0.984 144 F HN 0.068 nan 8.300 nan 0.000 0.477 145 F N 0.412 120.311 119.950 -0.084 0.000 2.146 145 F HA -0.052 4.475 4.527 0.000 0.000 0.298 145 F C 2.702 178.092 175.800 -0.683 0.000 1.096 145 F CA 1.680 59.591 58.000 -0.147 0.000 1.275 145 F CB -0.940 38.219 39.000 0.265 0.000 1.008 145 F HN -0.139 nan 8.300 nan 0.000 0.480 146 R N 0.370 120.203 120.500 -1.112 0.000 2.105 146 R HA -0.148 4.192 4.340 0.000 0.000 0.239 146 R C 1.847 177.709 176.300 -0.731 0.000 1.135 146 R CA 1.370 56.498 56.100 -1.620 0.000 0.967 146 R CB 0.005 29.605 30.300 -1.167 0.000 0.861 146 R HN 0.057 nan 8.270 nan 0.000 0.442 147 R N 0.057 120.255 120.500 -0.503 0.000 2.312 147 R HA 0.143 4.483 4.340 0.000 0.000 0.205 147 R C 0.629 176.741 176.300 -0.313 0.000 0.904 147 R CA 0.073 55.974 56.100 -0.331 0.000 1.052 147 R CB 0.006 30.144 30.300 -0.270 0.000 1.014 147 R HN 0.032 nan 8.270 nan 0.000 0.503 148 S N 1.318 116.780 115.700 -0.397 0.000 2.562 148 S HA 0.079 4.549 4.470 0.000 0.000 0.281 148 S C 0.829 175.344 174.600 -0.140 0.000 1.333 148 S CA -0.014 57.977 58.200 -0.348 0.000 1.052 148 S CB 0.551 63.511 63.200 -0.401 0.000 0.884 148 S HN -0.018 nan 8.310 nan 0.000 0.506 149 K N 3.631 123.967 120.400 -0.107 0.000 2.414 149 K HA 0.327 4.647 4.320 0.000 0.000 0.204 149 K C -0.307 176.274 176.600 -0.032 0.000 1.026 149 K CA 0.023 56.282 56.287 -0.048 0.000 1.108 149 K CB 0.106 32.576 32.500 -0.049 0.000 0.855 149 K HN 0.588 nan 8.250 nan 0.000 0.517 150 I N 0.933 121.485 120.570 -0.030 0.000 2.365 150 I HA 0.087 4.257 4.170 0.000 0.000 0.291 150 I C 1.565 177.629 176.117 -0.089 0.000 1.004 150 I CA -0.379 60.881 61.300 -0.067 0.000 1.311 150 I CB 1.722 39.670 38.000 -0.086 0.000 1.401 150 I HN -0.002 nan 8.210 nan 0.000 0.491 151 A N 5.914 128.680 122.820 -0.091 0.000 1.884 151 A HA -0.196 4.124 4.320 0.000 0.000 0.219 151 A C 2.236 179.792 177.584 -0.046 0.000 1.197 151 A CA 2.365 54.374 52.037 -0.047 0.000 0.637 151 A CB -0.751 18.222 19.000 -0.046 0.000 0.827 151 A HN 0.663 nan 8.150 nan 0.000 0.450 152 V N -1.168 118.644 119.914 -0.170 0.000 2.407 152 V HA -0.241 3.879 4.120 0.000 0.000 0.248 152 V C 2.308 178.446 176.094 0.073 0.000 1.055 152 V CA 2.354 64.579 62.300 -0.126 0.000 1.049 152 V CB -0.778 30.892 31.823 -0.256 0.000 0.662 152 V HN 0.648 nan 8.190 nan 0.000 0.455 153 Y N 0.811 121.236 120.300 0.208 0.000 2.337 153 Y HA 0.044 4.594 4.550 -0.000 0.000 0.293 153 Y C 2.512 178.644 175.900 0.386 0.000 1.123 153 Y CA 0.898 59.213 58.100 0.359 0.000 1.201 153 Y CB -0.825 37.732 38.460 0.162 0.000 1.011 153 Y HN 0.387 nan 8.280 nan 0.000 0.545 154 E N 0.600 121.004 120.200 0.338 0.000 2.051 154 E HA -0.199 4.151 4.350 0.000 0.000 0.192 154 E C 1.968 178.764 176.600 0.327 0.000 0.991 154 E CA 1.312 57.899 56.400 0.311 0.000 0.799 154 E CB -0.130 29.675 29.700 0.175 0.000 0.748 154 E HN 0.460 nan 8.360 nan 0.000 0.449 155 K N 0.308 120.859 120.400 0.252 0.000 2.063 155 K HA -0.130 4.190 4.320 0.000 0.000 0.208 155 K C 2.172 178.959 176.600 0.312 0.000 1.048 155 K CA 1.458 57.879 56.287 0.224 0.000 0.928 155 K CB -0.117 32.476 32.500 0.156 0.000 0.713 155 K HN 0.116 nan 8.250 nan 0.000 0.442 156 M N -0.345 119.500 119.600 0.409 0.000 2.132 156 M HA -0.183 4.297 4.480 0.000 0.000 0.263 156 M C 2.140 178.717 176.300 0.462 0.000 1.065 156 M CA 1.452 57.052 55.300 0.500 0.000 1.122 156 M CB -0.358 32.521 32.600 0.465 0.000 1.365 156 M HN 0.411 nan 8.290 nan 0.000 0.411 157 W N 1.215 122.703 121.300 0.314 0.000 2.358 157 W HA -0.189 4.471 4.660 0.000 0.000 0.303 157 W C 1.630 178.253 176.519 0.172 0.000 1.208 157 W CA 1.750 59.248 57.345 0.256 0.000 1.274 157 W CB -0.294 29.345 29.460 0.298 0.000 1.138 157 W HN 0.165 nan 8.180 nan 0.000 0.515 158 T N 0.350 114.943 114.554 0.065 0.000 2.788 158 T HA -0.302 4.048 4.350 0.000 0.000 0.268 158 T C 1.300 175.921 174.700 -0.131 0.000 1.044 158 T CA 1.932 63.974 62.100 -0.097 0.000 1.139 158 T CB -0.837 68.065 68.868 0.058 0.000 0.867 158 T HN 0.381 nan 8.240 nan 0.000 0.454 159 Y N 1.654 121.886 120.300 -0.113 0.000 2.133 159 Y HA -0.021 4.529 4.550 0.000 0.000 0.287 159 Y C 2.252 177.982 175.900 -0.283 0.000 1.134 159 Y CA 1.214 59.211 58.100 -0.173 0.000 1.133 159 Y CB -0.487 37.881 38.460 -0.153 0.000 0.987 159 Y HN 0.082 nan 8.280 nan 0.000 0.502 160 M N 0.855 120.036 119.600 -0.700 0.000 2.159 160 M HA -0.173 4.307 4.480 0.000 0.000 0.263 160 M C 2.313 178.216 176.300 -0.662 0.000 1.063 160 M CA 2.136 56.912 55.300 -0.873 0.000 1.110 160 M CB -0.426 31.944 32.600 -0.384 0.000 1.374 160 M HN 0.374 nan 8.290 nan 0.000 0.411 161 R N 0.235 120.343 120.500 -0.654 0.000 2.152 161 R HA -0.069 4.271 4.340 0.000 0.000 0.232 161 R C 1.469 177.576 176.300 -0.322 0.000 1.117 161 R CA 1.779 57.533 56.100 -0.576 0.000 0.981 161 R CB -0.588 29.020 30.300 -1.155 0.000 0.870 161 R HN 0.380 nan 8.270 nan 0.000 0.451 162 S N -0.602 114.876 115.700 -0.371 0.000 2.650 162 S HA 0.455 4.925 4.470 0.000 0.000 0.240 162 S C 0.437 174.873 174.600 -0.275 0.000 1.007 162 S CA -0.401 57.649 58.200 -0.250 0.000 0.984 162 S CB 0.804 63.891 63.200 -0.188 0.000 0.910 162 S HN 0.430 nan 8.310 nan 0.000 0.509 163 A N 1.767 124.323 122.820 -0.440 0.000 2.440 163 A HA 0.595 4.915 4.320 0.000 0.000 0.251 163 A C 0.197 177.638 177.584 -0.238 0.000 1.089 163 A CA -0.008 51.774 52.037 -0.425 0.000 0.779 163 A CB 0.277 18.824 19.000 -0.755 0.000 1.022 163 A HN 0.389 nan 8.150 nan 0.000 0.492 164 E N 2.448 122.561 120.200 -0.144 0.000 2.260 164 E HA 0.404 4.754 4.350 0.000 0.000 0.266 164 E C -2.348 174.215 176.600 -0.062 0.000 0.887 164 E CA -1.268 55.078 56.400 -0.090 0.000 0.777 164 E CB 1.573 31.235 29.700 -0.064 0.000 1.205 164 E HN 0.729 nan 8.360 nan 0.000 0.414 165 P HA 0.079 nan 4.420 nan 0.000 0.270 165 P C 0.071 177.314 177.300 -0.096 0.000 1.223 165 P CA -0.365 62.696 63.100 -0.066 0.000 0.785 165 P CB 0.661 32.323 31.700 -0.063 0.000 0.923 166 S N -0.021 115.633 115.700 -0.076 0.000 2.552 166 S HA 0.033 4.503 4.470 0.000 0.000 0.289 166 S C 1.082 175.594 174.600 -0.146 0.000 1.304 166 S CA -0.276 57.868 58.200 -0.092 0.000 1.063 166 S CB -0.105 63.111 63.200 0.027 0.000 0.848 166 S HN 0.368 nan 8.310 nan 0.000 0.499 167 V N 3.103 122.818 119.914 -0.331 0.000 3.596 167 V HA 0.471 4.591 4.120 0.000 0.000 0.289 167 V C -0.246 175.727 176.094 -0.202 0.000 1.336 167 V CA -0.242 61.919 62.300 -0.232 0.000 1.137 167 V CB -1.105 30.559 31.823 -0.265 0.000 0.966 167 V HN 0.610 nan 8.190 nan 0.000 0.428 168 F N 2.381 122.418 119.950 0.145 0.000 2.410 168 F HA 0.681 5.208 4.527 -0.000 0.000 0.349 168 F C 0.928 176.836 175.800 0.180 0.000 1.117 168 F CA -0.488 57.627 58.000 0.192 0.000 1.104 168 F CB 1.380 40.467 39.000 0.145 0.000 1.122 168 F HN 0.119 nan 8.300 nan 0.000 0.483 169 T N -0.418 114.388 114.554 0.419 0.000 2.945 169 T HA 0.463 4.813 4.350 0.000 0.000 0.286 169 T C 1.004 175.852 174.700 0.246 0.000 1.025 169 T CA -0.924 61.337 62.100 0.268 0.000 1.039 169 T CB 1.715 70.713 68.868 0.217 0.000 1.068 169 T HN 0.645 nan 8.240 nan 0.000 0.497 170 R N 0.276 120.874 120.500 0.163 0.000 2.153 170 R HA 0.133 4.473 4.340 0.000 0.000 0.218 170 R C 0.896 177.290 176.300 0.156 0.000 1.072 170 R CA 1.043 57.229 56.100 0.143 0.000 0.990 170 R CB -0.115 30.242 30.300 0.095 0.000 0.889 170 R HN 0.905 nan 8.270 nan 0.000 0.452 171 T N -4.761 109.885 114.554 0.153 0.000 2.896 171 T HA 0.218 4.568 4.350 0.000 0.000 0.297 171 T C 0.797 175.609 174.700 0.186 0.000 1.108 171 T CA -0.862 61.335 62.100 0.161 0.000 1.004 171 T CB 2.090 71.016 68.868 0.098 0.000 1.159 171 T HN -0.192 nan 8.240 nan 0.000 0.499 172 T N 1.360 116.052 114.554 0.230 0.000 2.746 172 T HA -0.047 4.303 4.350 0.000 0.000 0.267 172 T C 2.402 177.151 174.700 0.082 0.000 1.039 172 T CA 1.717 63.971 62.100 0.258 0.000 1.142 172 T CB -0.832 68.212 68.868 0.293 0.000 0.866 172 T HN 0.868 nan 8.240 nan 0.000 0.444 173 A N 1.589 124.451 122.820 0.071 0.000 1.940 173 A HA -0.180 4.140 4.320 0.000 0.000 0.219 173 A C 2.184 179.744 177.584 -0.041 0.000 1.176 173 A CA 1.785 53.837 52.037 0.025 0.000 0.631 173 A CB -0.568 18.456 19.000 0.041 0.000 0.814 173 A HN 0.599 nan 8.150 nan 0.000 0.446 174 E N -0.796 119.375 120.200 -0.047 0.000 2.150 174 E HA -0.071 4.279 4.350 0.000 0.000 0.193 174 E C 2.126 178.596 176.600 -0.218 0.000 0.985 174 E CA 0.675 57.021 56.400 -0.089 0.000 0.814 174 E CB -0.325 29.353 29.700 -0.038 0.000 0.752 174 E HN 0.619 nan 8.360 nan 0.000 0.466 175 G N 0.806 109.361 108.800 -0.408 0.000 2.402 175 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 175 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 175 G C 1.735 176.240 174.900 -0.658 0.000 1.162 175 G CA 0.633 45.139 45.100 -0.991 0.000 0.777 175 G HN 0.114 nan 8.290 nan 0.000 0.539 176 V N 1.639 121.312 119.914 -0.400 0.000 2.295 176 V HA -0.138 3.982 4.120 0.000 0.000 0.246 176 V C 3.336 179.393 176.094 -0.063 0.000 1.049 176 V CA 2.020 64.249 62.300 -0.119 0.000 1.024 176 V CB -0.895 30.920 31.823 -0.013 0.000 0.648 176 V HN 0.465 nan 8.190 nan 0.000 0.447 177 A N -0.135 122.635 122.820 -0.083 0.000 1.933 177 A HA -0.267 4.053 4.320 0.000 0.000 0.218 177 A C 2.391 179.933 177.584 -0.070 0.000 1.175 177 A CA 2.114 54.117 52.037 -0.057 0.000 0.628 177 A CB -0.564 18.402 19.000 -0.057 0.000 0.814 177 A HN 0.493 nan 8.150 nan 0.000 0.444 178 R N -0.524 119.895 120.500 -0.135 0.000 2.081 178 R HA -0.084 4.256 4.340 0.000 0.000 0.235 178 R C 1.946 178.249 176.300 0.004 0.000 1.131 178 R CA 1.618 57.597 56.100 -0.202 0.000 0.960 178 R CB -0.399 29.584 30.300 -0.527 0.000 0.856 178 R HN 0.309 nan 8.270 nan 0.000 0.436 179 V N 0.890 120.913 119.914 0.182 0.000 2.287 179 V HA -0.270 3.850 4.120 0.000 0.000 0.248 179 V C 2.338 178.509 176.094 0.128 0.000 1.053 179 V CA 2.066 64.524 62.300 0.263 0.000 1.027 179 V CB -0.493 31.462 31.823 0.220 0.000 0.646 179 V HN 0.380 nan 8.190 nan 0.000 0.447 180 R N -0.035 120.506 120.500 0.067 0.000 2.115 180 R HA -0.088 4.252 4.340 0.000 0.000 0.230 180 R C 2.111 178.431 176.300 0.032 0.000 1.111 180 R CA 1.093 57.219 56.100 0.043 0.000 0.976 180 R CB -0.187 30.127 30.300 0.024 0.000 0.870 180 R HN 0.499 nan 8.270 nan 0.000 0.445 181 K N 0.026 120.436 120.400 0.017 0.000 2.404 181 K HA 0.042 4.362 4.320 0.000 0.000 0.194 181 K C 1.511 178.120 176.600 0.016 0.000 1.023 181 K CA 0.693 56.983 56.287 0.005 0.000 1.094 181 K CB 0.602 33.090 32.500 -0.020 0.000 0.841 181 K HN 0.097 nan 8.250 nan 0.000 0.523 182 S N 0.804 116.532 115.700 0.046 0.000 2.575 182 S HA 0.048 4.518 4.470 0.000 0.000 0.215 182 S C 0.350 174.992 174.600 0.070 0.000 0.966 182 S CA -0.232 58.009 58.200 0.069 0.000 0.911 182 S CB -0.198 63.097 63.200 0.158 0.000 0.780 182 S HN 0.194 nan 8.310 nan 0.000 0.514 183 K N 0.560 120.994 120.400 0.057 0.000 3.069 183 K HA -0.182 4.138 4.320 0.000 0.000 0.267 183 K C 0.854 177.488 176.600 0.056 0.000 1.082 183 K CA 0.329 56.645 56.287 0.047 0.000 0.782 183 K CB -2.334 30.187 32.500 0.035 0.000 1.230 183 K HN 1.020 nan 8.250 nan 0.000 0.488 184 G N -0.066 108.779 108.800 0.074 0.000 2.176 184 G HA2 -0.298 3.662 3.960 0.000 0.000 0.253 184 G HA3 -0.298 3.662 3.960 0.000 0.000 0.253 184 G C 0.500 175.451 174.900 0.085 0.000 0.979 184 G CA 0.485 45.628 45.100 0.072 0.000 0.641 184 G HN 0.215 nan 8.290 nan 0.000 0.530 185 K N -0.756 119.712 120.400 0.113 0.000 2.372 185 K HA 0.407 4.727 4.320 0.000 0.000 0.200 185 K C -0.190 176.545 176.600 0.224 0.000 1.022 185 K CA -0.196 56.167 56.287 0.127 0.000 1.125 185 K CB 0.466 33.026 32.500 0.099 0.000 0.855 185 K HN 0.458 nan 8.250 nan 0.000 0.524 186 F N 0.778 120.768 119.950 0.067 0.000 2.561 186 F HA 0.527 5.054 4.527 0.000 0.000 0.313 186 F C -1.230 174.648 175.800 0.129 0.000 1.126 186 F CA -1.126 56.933 58.000 0.099 0.000 0.918 186 F CB 1.441 40.484 39.000 0.073 0.000 1.199 186 F HN -0.083 nan 8.300 nan 0.000 0.444 187 A N 4.923 127.489 122.820 -0.424 0.000 2.354 187 A HA 0.816 5.136 4.320 0.000 0.000 0.321 187 A C -2.189 175.143 177.584 -0.420 0.000 1.125 187 A CA -0.518 51.363 52.037 -0.261 0.000 0.799 187 A CB 1.088 20.015 19.000 -0.122 0.000 1.293 187 A HN 0.688 nan 8.150 nan 0.000 0.452 188 F N 1.122 120.926 119.950 -0.244 0.000 2.529 188 F HA 0.624 5.151 4.527 0.000 0.000 0.320 188 F C -1.364 174.430 175.800 -0.011 0.000 1.118 188 F CA -1.327 56.609 58.000 -0.106 0.000 0.915 188 F CB 1.753 40.811 39.000 0.096 0.000 1.161 188 F HN 0.304 nan 8.300 nan 0.000 0.445 189 L N 6.975 127.919 121.223 -0.466 0.000 2.260 189 L HA 0.633 4.973 4.340 0.000 0.000 0.289 189 L C -0.416 176.162 176.870 -0.488 0.000 1.057 189 L CA -0.397 54.253 54.840 -0.318 0.000 0.811 189 L CB 0.768 42.742 42.059 -0.141 0.000 1.184 189 L HN 0.630 nan 8.230 nan 0.000 0.429 190 L N -0.304 120.786 121.223 -0.222 0.000 2.720 190 L HA 0.682 5.022 4.340 0.000 0.000 0.261 190 L C -0.653 176.195 176.870 -0.036 0.000 1.046 190 L CA -1.060 53.706 54.840 -0.124 0.000 0.886 190 L CB 1.948 44.034 42.059 0.045 0.000 1.493 190 L HN 0.351 nan 8.230 nan 0.000 0.407 191 E N 0.547 120.750 120.200 0.006 0.000 2.383 191 E HA 0.120 4.470 4.350 0.000 0.000 0.264 191 E C 0.874 177.516 176.600 0.070 0.000 1.050 191 E CA 0.425 56.827 56.400 0.004 0.000 0.896 191 E CB 1.386 31.110 29.700 0.041 0.000 0.982 191 E HN 0.748 nan 8.360 nan 0.000 0.424 192 S N 1.430 117.140 115.700 0.017 0.000 2.383 192 S HA -0.257 4.213 4.470 0.000 0.000 0.229 192 S C 1.947 176.643 174.600 0.161 0.000 1.030 192 S CA 1.782 60.016 58.200 0.058 0.000 1.002 192 S CB -0.847 62.347 63.200 -0.009 0.000 0.829 192 S HN 0.731 nan 8.310 nan 0.000 0.467 193 T N 0.919 115.585 114.554 0.187 0.000 2.652 193 T HA -0.137 4.214 4.350 0.000 0.000 0.267 193 T C 1.762 176.830 174.700 0.613 0.000 1.039 193 T CA 1.696 64.031 62.100 0.391 0.000 1.153 193 T CB -0.681 68.447 68.868 0.433 0.000 0.863 193 T HN 0.269 nan 8.240 nan 0.000 0.428 194 M N 2.146 122.026 119.600 0.468 0.000 2.065 194 M HA -0.002 4.478 4.480 0.000 0.000 0.259 194 M C 2.364 178.871 176.300 0.345 0.000 1.069 194 M CA 1.380 56.917 55.300 0.394 0.000 1.110 194 M CB -1.142 31.651 32.600 0.322 0.000 1.328 194 M HN 0.230 nan 8.290 nan 0.000 0.405 195 N N 0.326 119.195 118.700 0.282 0.000 2.069 195 N HA -0.180 4.560 4.740 0.000 0.000 0.191 195 N C 1.565 177.212 175.510 0.229 0.000 1.031 195 N CA 1.651 54.835 53.050 0.223 0.000 0.852 195 N CB -0.095 38.492 38.487 0.168 0.000 1.018 195 N HN 0.485 nan 8.380 nan 0.000 0.423 196 E N -1.361 119.021 120.200 0.303 0.000 2.106 196 E HA -0.198 4.152 4.350 0.000 0.000 0.192 196 E C 1.644 178.454 176.600 0.350 0.000 0.984 196 E CA 0.831 57.441 56.400 0.350 0.000 0.806 196 E CB -0.213 29.747 29.700 0.435 0.000 0.750 196 E HN 0.481 nan 8.360 nan 0.000 0.458 197 Y N 1.275 121.684 120.300 0.182 0.000 2.133 197 Y HA -0.207 4.343 4.550 -0.000 0.000 0.287 197 Y C 1.929 177.777 175.900 -0.087 0.000 1.134 197 Y CA 1.289 59.256 58.100 -0.221 0.000 1.133 197 Y CB -0.079 37.998 38.460 -0.639 0.000 0.987 197 Y HN -0.042 nan 8.280 nan 0.000 0.502 198 I N 0.969 121.470 120.570 -0.116 0.000 2.286 198 I HA -0.269 3.901 4.170 0.000 0.000 0.248 198 I C 2.376 178.413 176.117 -0.134 0.000 1.115 198 I CA 1.813 63.009 61.300 -0.173 0.000 1.392 198 I CB -1.313 36.714 38.000 0.045 0.000 1.065 198 I HN 0.450 nan 8.210 nan 0.000 0.418 199 E N 0.733 120.916 120.200 -0.028 0.000 2.265 199 E HA -0.212 4.138 4.350 0.000 0.000 0.196 199 E C 1.512 178.102 176.600 -0.017 0.000 0.996 199 E CA 0.799 57.205 56.400 0.011 0.000 0.832 199 E CB 0.228 29.974 29.700 0.078 0.000 0.756 199 E HN 0.477 nan 8.360 nan 0.000 0.491 200 Q N 0.224 119.975 119.800 -0.082 0.000 2.320 200 Q HA 0.097 4.437 4.340 0.000 0.000 0.201 200 Q C -0.193 175.708 176.000 -0.165 0.000 0.910 200 Q CA 0.224 55.981 55.803 -0.077 0.000 0.946 200 Q CB 0.699 29.410 28.738 -0.045 0.000 1.062 200 Q HN 0.045 nan 8.270 nan 0.000 0.503 201 R N 0.898 121.266 120.500 -0.221 0.000 2.562 201 R HA 0.384 4.724 4.340 0.000 0.000 0.298 201 R C -0.102 176.138 176.300 -0.100 0.000 0.961 201 R CA -0.637 55.340 56.100 -0.205 0.000 0.881 201 R CB 1.417 31.519 30.300 -0.331 0.000 1.159 201 R HN -0.033 nan 8.270 nan 0.000 0.450 202 K N 2.818 123.183 120.400 -0.059 0.000 2.469 202 K HA 0.016 4.336 4.320 0.000 0.000 0.274 202 K C -1.322 175.263 176.600 -0.024 0.000 0.983 202 K CA -0.708 55.562 56.287 -0.028 0.000 0.974 202 K CB 0.438 32.931 32.500 -0.012 0.000 0.913 202 K HN 0.316 nan 8.250 nan 0.000 0.493 203 P HA 0.107 nan 4.420 nan 0.000 0.255 203 P C -0.721 176.578 177.300 -0.002 0.000 1.357 203 P CA -0.085 63.013 63.100 -0.003 0.000 0.839 203 P CB -0.331 31.372 31.700 0.004 0.000 1.356 204 c N 1.090 119.684 118.600 -0.009 0.000 4.235 204 c HA -0.117 4.453 4.570 0.000 0.000 0.301 204 c C 1.139 175.235 174.090 0.010 0.000 1.409 204 c CA 1.030 57.358 56.329 -0.002 0.000 2.024 204 c CB -3.028 39.483 42.510 0.001 0.000 1.286 204 c HN 0.527 nan 8.230 nan 0.000 0.746 205 D N -0.419 119.989 120.400 0.013 0.000 2.431 205 D HA 0.163 4.803 4.640 0.000 0.000 0.213 205 D C 0.536 176.855 176.300 0.032 0.000 1.130 205 D CA 0.830 54.843 54.000 0.022 0.000 0.834 205 D CB 0.086 40.899 40.800 0.022 0.000 0.985 205 D HN 0.699 nan 8.370 nan 0.000 0.504 206 T N -1.683 112.891 114.554 0.033 0.000 2.930 206 T HA 0.741 5.091 4.350 0.000 0.000 0.290 206 T C -0.025 174.705 174.700 0.049 0.000 1.052 206 T CA -0.935 61.195 62.100 0.048 0.000 1.017 206 T CB 2.342 71.247 68.868 0.061 0.000 1.137 206 T HN 0.232 nan 8.240 nan 0.000 0.511 207 M N -0.376 119.258 119.600 0.058 0.000 2.603 207 M HA 0.573 5.053 4.480 0.000 0.000 0.275 207 M C -1.352 174.986 176.300 0.064 0.000 1.226 207 M CA -1.143 54.192 55.300 0.059 0.000 0.870 207 M CB 2.265 34.893 32.600 0.046 0.000 1.716 207 M HN 0.687 nan 8.290 nan 0.000 0.482 208 K N 2.170 122.611 120.400 0.068 0.000 2.276 208 K HA 0.606 4.927 4.320 0.000 0.000 0.283 208 K C -1.075 175.550 176.600 0.040 0.000 1.044 208 K CA -0.532 55.792 56.287 0.061 0.000 0.944 208 K CB 0.995 33.538 32.500 0.072 0.000 1.012 208 K HN 0.681 nan 8.250 nan 0.000 0.472 209 V N 0.509 120.440 119.914 0.028 0.000 2.823 209 V HA 0.865 4.985 4.120 0.000 0.000 0.312 209 V C 0.100 176.199 176.094 0.009 0.000 1.072 209 V CA -0.000 62.309 62.300 0.016 0.000 0.937 209 V CB 0.775 32.604 31.823 0.010 0.000 1.013 209 V HN 1.105 nan 8.190 nan 0.000 0.430 210 G N 1.975 110.779 108.800 0.007 0.000 2.828 210 G HA2 0.333 4.293 3.960 0.000 0.000 0.463 210 G HA3 0.333 4.293 3.960 0.000 0.000 0.463 210 G C 0.239 175.141 174.900 0.002 0.000 1.394 210 G CA -0.026 45.077 45.100 0.005 0.000 0.862 210 G HN 2.129 nan 8.290 nan 0.000 0.540 211 G N -0.445 108.356 108.800 0.002 0.000 2.616 211 G HA2 0.505 4.465 3.960 0.000 0.000 0.268 211 G HA3 0.505 4.465 3.960 0.000 0.000 0.268 211 G C 0.173 175.061 174.900 -0.020 0.000 1.213 211 G CA -0.062 45.034 45.100 -0.007 0.000 0.926 211 G HN 0.844 nan 8.290 nan 0.000 0.523 212 N N -0.584 118.090 118.700 -0.042 0.000 2.503 212 N HA 0.150 4.890 4.740 0.000 0.000 0.267 212 N C 1.499 176.953 175.510 -0.094 0.000 1.214 212 N CA -0.477 52.522 53.050 -0.085 0.000 0.959 212 N CB 1.548 39.971 38.487 -0.108 0.000 1.142 212 N HN 0.304 nan 8.380 nan 0.000 0.455 213 L N -0.378 120.734 121.223 -0.185 0.000 2.341 213 L HA 0.043 4.383 4.340 0.000 0.000 0.214 213 L C 0.199 176.939 176.870 -0.218 0.000 1.115 213 L CA 0.708 55.417 54.840 -0.218 0.000 0.820 213 L CB -0.403 41.331 42.059 -0.543 0.000 0.944 213 L HN 0.607 nan 8.230 nan 0.000 0.452 214 D N -2.456 117.779 120.400 -0.274 0.000 2.677 214 D HA 0.313 4.953 4.640 0.000 0.000 0.298 214 D C -0.939 175.256 176.300 -0.177 0.000 1.250 214 D CA -0.581 53.303 54.000 -0.193 0.000 0.888 214 D CB 1.492 42.149 40.800 -0.239 0.000 1.397 214 D HN -0.287 nan 8.370 nan 0.000 0.461 215 S N -0.828 114.786 115.700 -0.144 0.000 2.733 215 S HA 0.656 5.126 4.470 0.000 0.000 0.294 215 S C -0.659 173.844 174.600 -0.161 0.000 1.149 215 S CA -0.909 57.203 58.200 -0.147 0.000 1.034 215 S CB 1.096 64.231 63.200 -0.108 0.000 1.015 215 S HN 0.678 nan 8.310 nan 0.000 0.486 216 K N 1.045 121.320 120.400 -0.208 0.000 2.395 216 K HA 0.849 5.169 4.320 0.000 0.000 0.272 216 K C -0.653 175.766 176.600 -0.302 0.000 0.984 216 K CA -1.231 54.919 56.287 -0.229 0.000 0.816 216 K CB 0.826 33.193 32.500 -0.222 0.000 1.504 216 K HN 0.605 nan 8.250 nan 0.000 0.375 217 G N -0.226 108.373 108.800 -0.334 0.000 2.704 217 G HA2 0.560 4.520 3.960 0.000 0.000 0.293 217 G HA3 0.560 4.520 3.960 0.000 0.000 0.293 217 G C -2.028 172.637 174.900 -0.391 0.000 1.421 217 G CA -0.617 44.238 45.100 -0.407 0.000 0.870 217 G HN 0.283 nan 8.290 nan 0.000 0.492 218 Y N -0.141 119.877 120.300 -0.469 0.000 2.323 218 Y HA 0.696 5.246 4.550 0.000 0.000 0.331 218 Y C 0.917 176.499 175.900 -0.529 0.000 1.092 218 Y CA -0.933 56.835 58.100 -0.553 0.000 1.150 218 Y CB 1.996 39.920 38.460 -0.894 0.000 1.200 218 Y HN 0.713 nan 8.280 nan 0.000 0.472 219 G N 0.852 109.724 108.800 0.119 0.000 2.574 219 G HA2 0.547 4.507 3.960 0.000 0.000 0.299 219 G HA3 0.547 4.507 3.960 0.000 0.000 0.299 219 G C -1.687 173.586 174.900 0.621 0.000 1.298 219 G CA -0.874 44.473 45.100 0.411 0.000 0.952 219 G HN 0.416 nan 8.290 nan 0.000 0.477 220 V N 0.845 121.049 119.914 0.483 0.000 2.488 220 V HA 0.545 4.665 4.120 0.000 0.000 0.277 220 V C 0.764 176.897 176.094 0.065 0.000 1.046 220 V CA -0.172 62.263 62.300 0.224 0.000 0.986 220 V CB 0.738 32.617 31.823 0.092 0.000 0.989 220 V HN 1.009 nan 8.190 nan 0.000 0.475 221 A N 4.450 127.206 122.820 -0.107 0.000 2.325 221 A HA 0.929 5.249 4.320 0.000 0.000 0.333 221 A C 0.143 177.569 177.584 -0.263 0.000 1.155 221 A CA -0.376 51.433 52.037 -0.380 0.000 0.814 221 A CB 1.401 19.975 19.000 -0.711 0.000 1.206 221 A HN 0.907 nan 8.150 nan 0.000 0.482 222 T N -0.189 114.201 114.554 -0.273 0.000 2.903 222 T HA 0.777 5.127 4.350 0.000 0.000 0.299 222 T C -3.203 171.369 174.700 -0.213 0.000 1.093 222 T CA -1.977 60.008 62.100 -0.192 0.000 1.002 222 T CB 1.766 70.558 68.868 -0.126 0.000 1.127 222 T HN 0.401 nan 8.240 nan 0.000 0.488 223 P HA 0.220 nan 4.420 nan 0.000 0.272 223 P C -0.458 176.758 177.300 -0.140 0.000 1.223 223 P CA -0.551 62.444 63.100 -0.175 0.000 0.784 223 P CB 0.477 32.093 31.700 -0.140 0.000 0.923 224 K N 1.132 121.449 120.400 -0.138 0.000 2.489 224 K HA 0.197 4.518 4.320 0.000 0.000 0.278 224 K C 1.511 178.067 176.600 -0.074 0.000 1.000 224 K CA 1.033 57.261 56.287 -0.099 0.000 1.012 224 K CB -0.735 31.710 32.500 -0.091 0.000 0.903 224 K HN 0.904 nan 8.250 nan 0.000 0.485 225 G N 1.221 109.987 108.800 -0.057 0.000 2.176 225 G HA2 -0.290 3.670 3.960 0.000 0.000 0.253 225 G HA3 -0.290 3.670 3.960 0.000 0.000 0.253 225 G C 0.319 175.195 174.900 -0.040 0.000 0.979 225 G CA 0.494 45.569 45.100 -0.042 0.000 0.641 225 G HN 0.624 nan 8.290 nan 0.000 0.530 226 S N 0.630 116.300 115.700 -0.051 0.000 2.549 226 S HA 0.452 4.922 4.470 0.000 0.000 0.283 226 S C 1.897 176.476 174.600 -0.035 0.000 1.320 226 S CA 0.901 59.073 58.200 -0.046 0.000 1.058 226 S CB 0.801 63.965 63.200 -0.060 0.000 0.882 226 S HN 1.442 nan 8.310 nan 0.000 0.498 227 S N 4.902 120.586 115.700 -0.027 0.000 2.515 227 S HA 0.022 4.492 4.470 0.000 0.000 0.231 227 S C 1.387 175.975 174.600 -0.020 0.000 0.987 227 S CA 0.415 58.603 58.200 -0.020 0.000 0.936 227 S CB -0.439 62.753 63.200 -0.014 0.000 0.766 227 S HN 0.749 nan 8.310 nan 0.000 0.528 228 L N 0.529 121.736 121.223 -0.027 0.000 2.558 228 L HA 0.234 4.574 4.340 0.000 0.000 0.225 228 L C 2.802 179.654 176.870 -0.030 0.000 1.128 228 L CA 0.149 54.972 54.840 -0.028 0.000 0.868 228 L CB -0.397 41.640 42.059 -0.036 0.000 1.006 228 L HN 0.313 nan 8.230 nan 0.000 0.454 229 R N 0.469 120.950 120.500 -0.032 0.000 2.080 229 R HA -0.172 4.168 4.340 0.000 0.000 0.236 229 R C 2.060 178.350 176.300 -0.017 0.000 1.137 229 R CA 2.313 58.395 56.100 -0.030 0.000 0.943 229 R CB -0.282 30.000 30.300 -0.031 0.000 0.846 229 R HN 0.210 nan 8.270 nan 0.000 0.431 230 T N 1.018 115.564 114.554 -0.014 0.000 2.770 230 T HA -0.015 4.335 4.350 0.000 0.000 0.263 230 T C -1.209 173.484 174.700 -0.011 0.000 1.039 230 T CA 1.214 63.308 62.100 -0.009 0.000 1.142 230 T CB -0.902 67.961 68.868 -0.008 0.000 0.868 230 T HN 0.313 nan 8.240 nan 0.000 0.435 231 P HA -0.059 nan 4.420 nan 0.000 0.216 231 P C 1.659 178.949 177.300 -0.017 0.000 1.153 231 P CA 0.666 63.760 63.100 -0.011 0.000 0.858 231 P CB -0.254 31.442 31.700 -0.006 0.000 0.789 232 V N -0.157 119.746 119.914 -0.019 0.000 2.343 232 V HA -0.249 3.871 4.120 0.000 0.000 0.247 232 V C 2.390 178.479 176.094 -0.008 0.000 1.051 232 V CA 2.271 64.559 62.300 -0.020 0.000 1.036 232 V CB -1.386 30.422 31.823 -0.025 0.000 0.654 232 V HN 0.153 nan 8.190 nan 0.000 0.451 233 N N 0.214 118.915 118.700 0.001 0.000 2.084 233 N HA -0.135 4.605 4.740 0.000 0.000 0.190 233 N C 1.659 177.166 175.510 -0.005 0.000 1.030 233 N CA 1.623 54.681 53.050 0.014 0.000 0.849 233 N CB -0.275 38.221 38.487 0.016 0.000 1.012 233 N HN 0.438 nan 8.380 nan 0.000 0.423 234 L N -0.413 120.797 121.223 -0.022 0.000 2.093 234 L HA -0.026 4.314 4.340 0.000 0.000 0.208 234 L C 2.405 179.222 176.870 -0.089 0.000 1.085 234 L CA 1.043 55.857 54.840 -0.043 0.000 0.755 234 L CB -0.596 41.440 42.059 -0.038 0.000 0.904 234 L HN 0.214 nan 8.230 nan 0.000 0.435 235 A N -0.147 122.613 122.820 -0.101 0.000 1.902 235 A HA -0.136 4.184 4.320 0.000 0.000 0.217 235 A C 2.352 179.849 177.584 -0.144 0.000 1.181 235 A CA 1.657 53.581 52.037 -0.189 0.000 0.623 235 A CB -0.769 18.171 19.000 -0.101 0.000 0.818 235 A HN 0.176 nan 8.150 nan 0.000 0.443 236 V N 0.072 119.957 119.914 -0.049 0.000 2.343 236 V HA -0.255 3.865 4.120 0.000 0.000 0.247 236 V C 2.561 178.661 176.094 0.009 0.000 1.051 236 V CA 1.967 64.274 62.300 0.012 0.000 1.036 236 V CB -0.731 31.145 31.823 0.089 0.000 0.654 236 V HN 0.566 nan 8.190 nan 0.000 0.451 237 L N -0.677 120.540 121.223 -0.010 0.000 2.093 237 L HA -0.180 4.160 4.340 0.000 0.000 0.208 237 L C 2.588 179.437 176.870 -0.036 0.000 1.085 237 L CA 1.619 56.453 54.840 -0.010 0.000 0.755 237 L CB -0.559 41.492 42.059 -0.013 0.000 0.904 237 L HN 0.276 nan 8.230 nan 0.000 0.435 238 K N 0.104 120.449 120.400 -0.093 0.000 2.057 238 K HA -0.148 4.172 4.320 0.000 0.000 0.207 238 K C 2.093 178.643 176.600 -0.084 0.000 1.049 238 K CA 1.206 57.418 56.287 -0.124 0.000 0.931 238 K CB -0.206 32.133 32.500 -0.269 0.000 0.714 238 K HN 0.231 nan 8.250 nan 0.000 0.440 239 L N 0.510 121.682 121.223 -0.085 0.000 2.093 239 L HA -0.182 4.158 4.340 0.000 0.000 0.208 239 L C 2.676 179.566 176.870 0.034 0.000 1.085 239 L CA 0.900 55.739 54.840 -0.001 0.000 0.755 239 L CB -0.431 41.636 42.059 0.012 0.000 0.904 239 L HN 0.211 nan 8.230 nan 0.000 0.435 240 S N 0.027 115.749 115.700 0.037 0.000 2.348 240 S HA -0.215 4.255 4.470 0.000 0.000 0.221 240 S C 1.850 176.471 174.600 0.035 0.000 1.033 240 S CA 1.548 59.780 58.200 0.054 0.000 1.010 240 S CB -0.107 63.125 63.200 0.053 0.000 0.891 240 S HN 0.450 nan 8.310 nan 0.000 0.442 241 E N 0.498 120.709 120.200 0.018 0.000 2.204 241 E HA 0.019 4.369 4.350 0.000 0.000 0.194 241 E C 2.044 178.655 176.600 0.018 0.000 0.989 241 E CA 0.800 57.208 56.400 0.013 0.000 0.824 241 E CB -0.205 29.496 29.700 0.002 0.000 0.756 241 E HN 0.634 nan 8.360 nan 0.000 0.477 242 A N 0.216 123.050 122.820 0.023 0.000 2.206 242 A HA 0.195 4.515 4.320 0.000 0.000 0.211 242 A C 1.796 179.403 177.584 0.038 0.000 1.158 242 A CA 0.879 52.935 52.037 0.032 0.000 0.761 242 A CB -0.283 18.744 19.000 0.044 0.000 0.801 242 A HN 0.335 nan 8.150 nan 0.000 0.473 243 G N -1.932 106.893 108.800 0.042 0.000 2.159 243 G HA2 -0.284 3.676 3.960 0.000 0.000 0.256 243 G HA3 -0.284 3.676 3.960 0.000 0.000 0.256 243 G C 0.929 175.866 174.900 0.061 0.000 0.977 243 G CA 0.552 45.681 45.100 0.048 0.000 0.652 243 G HN 0.630 nan 8.290 nan 0.000 0.531 244 V N 0.817 120.769 119.914 0.063 0.000 2.453 244 V HA -0.039 4.081 4.120 0.000 0.000 0.247 244 V C 2.878 179.021 176.094 0.081 0.000 1.048 244 V CA 2.114 64.453 62.300 0.065 0.000 1.049 244 V CB -0.394 31.466 31.823 0.061 0.000 0.672 244 V HN 0.490 nan 8.190 nan 0.000 0.457 245 L N -0.283 121.003 121.223 0.104 0.000 2.083 245 L HA -0.159 4.181 4.340 0.000 0.000 0.209 245 L C 2.352 179.349 176.870 0.212 0.000 1.083 245 L CA 1.432 56.378 54.840 0.178 0.000 0.752 245 L CB -0.771 41.423 42.059 0.226 0.000 0.899 245 L HN 0.340 nan 8.230 nan 0.000 0.433 246 D N 0.436 120.922 120.400 0.143 0.000 2.117 246 D HA -0.153 4.487 4.640 0.000 0.000 0.198 246 D C 2.181 178.569 176.300 0.146 0.000 0.982 246 D CA 1.143 55.219 54.000 0.127 0.000 0.828 246 D CB -0.022 40.827 40.800 0.082 0.000 0.967 246 D HN 0.296 nan 8.370 nan 0.000 0.464 247 K N 0.362 120.836 120.400 0.122 0.000 2.057 247 K HA -0.060 4.260 4.320 0.000 0.000 0.207 247 K C 2.363 179.056 176.600 0.156 0.000 1.049 247 K CA 0.575 56.930 56.287 0.112 0.000 0.931 247 K CB -0.125 32.420 32.500 0.074 0.000 0.714 247 K HN 0.144 nan 8.250 nan 0.000 0.440 248 L N 0.980 122.320 121.223 0.195 0.000 2.093 248 L HA -0.175 4.165 4.340 0.000 0.000 0.208 248 L C 2.611 179.832 176.870 0.585 0.000 1.085 248 L CA 1.183 56.207 54.840 0.306 0.000 0.755 248 L CB -0.337 41.770 42.059 0.082 0.000 0.904 248 L HN 0.178 nan 8.230 nan 0.000 0.435 249 K N 0.201 120.911 120.400 0.516 0.000 2.057 249 K HA -0.181 4.139 4.320 0.000 0.000 0.207 249 K C 1.944 178.768 176.600 0.374 0.000 1.049 249 K CA 1.449 57.941 56.287 0.341 0.000 0.931 249 K CB 0.054 32.524 32.500 -0.051 0.000 0.714 249 K HN 0.269 nan 8.250 nan 0.000 0.440 250 N N 1.286 120.178 118.700 0.319 0.000 2.120 250 N HA -0.194 4.546 4.740 0.000 0.000 0.188 250 N C 1.594 177.248 175.510 0.241 0.000 1.024 250 N CA 1.126 54.379 53.050 0.339 0.000 0.852 250 N CB -0.199 38.431 38.487 0.237 0.000 1.003 250 N HN 0.279 nan 8.380 nan 0.000 0.424 251 K N -0.180 120.301 120.400 0.135 0.000 2.044 251 K HA -0.156 4.164 4.320 0.000 0.000 0.210 251 K C 1.497 177.981 176.600 -0.193 0.000 1.049 251 K CA 1.464 57.677 56.287 -0.123 0.000 0.927 251 K CB -0.161 32.153 32.500 -0.309 0.000 0.713 251 K HN 0.222 nan 8.250 nan 0.000 0.443 252 W N -1.293 120.165 121.300 0.265 0.000 2.942 252 W HA 0.098 4.758 4.660 0.000 0.000 0.263 252 W C 1.832 178.386 176.519 0.059 0.000 1.296 252 W CA -0.670 56.766 57.345 0.151 0.000 1.504 252 W CB 0.164 29.699 29.460 0.123 0.000 1.096 252 W HN 0.187 nan 8.180 nan 0.000 0.639 253 W N -2.366 118.947 121.300 0.021 0.000 2.780 253 W HA 0.004 4.664 4.660 0.000 0.000 0.272 253 W C 1.285 177.601 176.519 -0.339 0.000 1.116 253 W CA 0.733 57.907 57.345 -0.284 0.000 1.600 253 W CB -0.485 28.390 29.460 -0.975 0.000 1.086 253 W HN -0.133 nan 8.180 nan 0.000 0.584 254 Y N -0.159 120.351 120.300 0.350 0.000 2.607 254 Y HA 0.061 4.611 4.550 0.000 0.000 0.276 254 Y C 1.887 177.855 175.900 0.113 0.000 1.117 254 Y CA -0.019 58.202 58.100 0.201 0.000 1.273 254 Y CB -0.966 37.597 38.460 0.172 0.000 1.282 254 Y HN -0.259 nan 8.280 nan 0.000 0.514 255 D N 0.957 121.488 120.400 0.219 0.000 2.182 255 D HA -0.126 4.514 4.640 0.000 0.000 0.201 255 D C 0.718 177.060 176.300 0.070 0.000 0.986 255 D CA 1.534 55.602 54.000 0.113 0.000 0.847 255 D CB -0.105 40.721 40.800 0.044 0.000 0.942 255 D HN 0.305 nan 8.370 nan 0.000 0.467 256 K N 0.251 120.686 120.400 0.058 0.000 2.726 256 K HA 0.305 4.625 4.320 0.000 0.000 0.209 256 K C 0.482 177.110 176.600 0.047 0.000 1.082 256 K CA -0.333 55.976 56.287 0.036 0.000 1.081 256 K CB 1.450 33.953 32.500 0.004 0.000 0.830 256 K HN -0.063 nan 8.250 nan 0.000 0.470 257 G N 1.098 109.947 108.800 0.082 0.000 2.484 257 G HA2 -0.082 3.878 3.960 0.000 0.000 0.235 257 G HA3 -0.082 3.878 3.960 0.000 0.000 0.235 257 G C 0.163 175.087 174.900 0.040 0.000 1.282 257 G CA -0.119 45.023 45.100 0.071 0.000 0.857 257 G HN 0.362 nan 8.290 nan 0.000 0.571 258 E N 0.297 120.503 120.200 0.010 0.000 2.526 258 E HA 0.084 4.434 4.350 0.000 0.000 0.208 258 E C 0.540 177.145 176.600 0.008 0.000 0.997 258 E CA -0.074 56.329 56.400 0.005 0.000 0.961 258 E CB 0.703 30.394 29.700 -0.014 0.000 1.030 258 E HN 0.391 nan 8.360 nan 0.000 0.483 259 c N 1.102 119.712 118.600 0.017 0.000 2.976 259 c HA 0.508 5.078 4.570 0.000 0.000 0.274 259 c C 1.053 175.161 174.090 0.030 0.000 1.487 259 c CA -0.233 56.108 56.329 0.019 0.000 1.789 259 c CB -0.664 41.854 42.510 0.013 0.000 2.771 259 c HN 0.574 nan 8.230 nan 0.000 0.551 260 G N 0.000 108.821 108.800 0.034 0.000 5.446 260 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 260 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 260 G CA 0.000 45.120 45.100 0.033 0.000 0.502 260 G HN 0.000 nan 8.290 nan 0.000 0.925