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 1qv7_1_A DATA FIRST_RESID 1 DATA SEQUENCE STAGKVIKCK AAVLWEEKKP FSIEEVEVAP PKAHEVRIKM VATGICRSDD DATA SEQUENCE QVVSGTLVTP LPVIAGHEAA GIVESIGEGV TTVRPGDKVI PLFTPQCGKC DATA SEQUENCE RVCKHPEGNF CLKNDLSMPR GTMQDGTSRF TCRGKPIHHF LGTSTFSQYT DATA SEQUENCE VVDEISVAKI DAASPLEKVC LIGCGFSTGY GSAVKVAKVT QGSTCAVFGL DATA SEQUENCE GGVGLSVIMG CKAAGAARII GVDINKDRFA KAKEVGATEC VNPQDYKKPI DATA SEQUENCE QEVLTEMSNG GVDFSFEVIG RLDTMVTALS CCQEAYGVSV IVGVPPDSQN DATA SEQUENCE LSMNPMLLLS GRTWKGAIFG GFKSKDSVPK LVADFMAKKF ALDPLITHVL DATA SEQUENCE PFEKINEGFD LLRSGESIRT ILTF 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 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.583 174.600 -0.028 0.000 1.055 1 S CA 0.000 58.191 58.200 -0.016 0.000 1.107 1 S CB 0.000 63.194 63.200 -0.009 0.000 0.593 2 T N 1.565 116.096 114.554 -0.038 0.000 3.088 2 T HA 0.550 5.031 4.350 0.219 0.000 0.259 2 T C 0.840 175.502 174.700 -0.063 0.000 1.122 2 T CA 0.556 62.615 62.100 -0.067 0.000 1.095 2 T CB -0.523 68.278 68.868 -0.112 0.000 0.930 2 T HN 0.951 nan 8.240 nan 0.000 0.508 3 A N 0.849 123.643 122.820 -0.042 0.000 2.546 3 A HA 0.509 4.960 4.320 0.219 0.000 0.243 3 A C 1.739 179.299 177.584 -0.040 0.000 1.063 3 A CA 0.232 52.246 52.037 -0.038 0.000 0.757 3 A CB -1.104 17.881 19.000 -0.026 0.000 0.991 3 A HN 1.450 nan 8.150 nan 0.000 0.503 4 G N 1.711 110.485 108.800 -0.043 0.000 2.184 4 G HA2 -0.242 3.850 3.960 0.219 0.000 0.264 4 G HA3 -0.242 3.850 3.960 0.219 0.000 0.264 4 G C 0.185 175.059 174.900 -0.042 0.000 0.975 4 G CA 1.007 46.083 45.100 -0.040 0.000 0.642 4 G HN 0.900 nan 8.290 nan 0.000 0.536 5 K N -0.430 119.939 120.400 -0.052 0.000 2.340 5 K HA 0.673 5.124 4.320 0.219 0.000 0.244 5 K C 0.211 176.769 176.600 -0.069 0.000 0.973 5 K CA -1.047 55.208 56.287 -0.053 0.000 0.828 5 K CB 2.718 35.187 32.500 -0.051 0.000 1.226 5 K HN 0.016 nan 8.250 nan 0.000 0.437 6 V N 2.928 122.808 119.914 -0.058 0.000 2.585 6 V HA 0.076 4.327 4.120 0.219 0.000 0.296 6 V C 0.220 176.260 176.094 -0.089 0.000 1.035 6 V CA 0.155 62.418 62.300 -0.062 0.000 1.084 6 V CB 0.101 31.904 31.823 -0.034 0.000 0.953 6 V HN 0.535 nan 8.190 nan 0.000 0.483 7 I N 5.529 126.023 120.570 -0.126 0.000 2.377 7 I HA 0.376 4.677 4.170 0.219 0.000 0.293 7 I C 0.203 176.266 176.117 -0.090 0.000 0.987 7 I CA -0.590 60.601 61.300 -0.183 0.000 1.185 7 I CB 1.330 39.077 38.000 -0.421 0.000 1.341 7 I HN 0.540 nan 8.210 nan 0.000 0.455 8 K N 6.044 126.413 120.400 -0.051 0.000 2.211 8 K HA 0.583 5.035 4.320 0.219 0.000 0.275 8 K C -0.706 175.922 176.600 0.045 0.000 1.024 8 K CA -0.474 55.823 56.287 0.018 0.000 0.887 8 K CB 1.482 33.999 32.500 0.028 0.000 1.084 8 K HN 0.786 nan 8.250 nan 0.000 0.463 9 C N 0.016 119.381 119.300 0.109 0.000 3.336 9 C HA 0.536 5.128 4.460 0.219 0.000 0.339 9 C C -1.408 173.694 174.990 0.188 0.000 1.468 9 C CA -1.359 57.763 59.018 0.173 0.000 1.287 9 C CB 1.285 29.193 27.740 0.280 0.000 1.682 9 C HN 0.528 nan 8.230 nan 0.000 0.451 10 K N 1.093 121.627 120.400 0.224 0.000 2.174 10 K HA 0.812 5.263 4.320 0.219 0.000 0.275 10 K C -0.018 176.777 176.600 0.326 0.000 1.015 10 K CA 0.295 56.740 56.287 0.263 0.000 0.933 10 K CB 1.504 34.187 32.500 0.304 0.000 1.025 10 K HN 1.232 nan 8.250 nan 0.000 0.463 11 A N 0.633 123.640 122.820 0.312 0.000 2.556 11 A HA 0.713 5.164 4.320 0.219 0.000 0.294 11 A C -1.336 176.428 177.584 0.301 0.000 1.091 11 A CA -0.730 51.512 52.037 0.342 0.000 0.704 11 A CB 1.608 20.674 19.000 0.111 0.000 1.300 11 A HN 0.577 nan 8.150 nan 0.000 0.406 12 A N 1.016 124.052 122.820 0.359 0.000 2.316 12 A HA 0.574 5.026 4.320 0.219 0.000 0.311 12 A C -0.347 177.319 177.584 0.136 0.000 1.339 12 A CA -0.254 51.859 52.037 0.128 0.000 0.960 12 A CB -0.422 18.502 19.000 -0.126 0.000 1.152 12 A HN 1.122 nan 8.150 nan 0.000 0.547 13 V N 3.539 123.477 119.914 0.041 0.000 2.481 13 V HA 0.338 4.589 4.120 0.219 0.000 0.286 13 V C -0.177 175.818 176.094 -0.166 0.000 1.042 13 V CA -0.480 61.699 62.300 -0.202 0.000 0.928 13 V CB 1.384 32.899 31.823 -0.514 0.000 0.986 13 V HN 0.764 nan 8.190 nan 0.000 0.462 14 L N 4.386 125.471 121.223 -0.230 0.000 2.295 14 L HA 0.452 4.923 4.340 0.219 0.000 0.281 14 L C -0.084 176.625 176.870 -0.269 0.000 1.018 14 L CA 0.243 54.930 54.840 -0.255 0.000 0.841 14 L CB 0.920 42.803 42.059 -0.293 0.000 1.218 14 L HN 0.729 nan 8.230 nan 0.000 0.424 15 W N 2.450 123.701 121.300 -0.082 0.000 2.737 15 W HA 0.249 5.041 4.660 0.220 0.000 0.262 15 W C 0.734 177.216 176.519 -0.060 0.000 1.282 15 W CA -0.091 57.225 57.345 -0.048 0.000 1.386 15 W CB 0.528 29.965 29.460 -0.038 0.000 1.099 15 W HN 0.464 nan 8.180 nan 0.000 0.621 16 E N -0.619 119.634 120.200 0.088 0.000 2.390 16 E HA 0.105 4.587 4.350 0.219 0.000 0.280 16 E C -1.025 175.531 176.600 -0.074 0.000 0.992 16 E CA -0.663 55.748 56.400 0.019 0.000 0.790 16 E CB 1.547 31.267 29.700 0.034 0.000 1.248 16 E HN -0.189 nan 8.360 nan 0.000 0.447 17 E N 1.501 121.658 120.200 -0.071 0.000 2.418 17 E HA 0.019 4.500 4.350 0.219 0.000 0.261 17 E C -0.484 176.051 176.600 -0.107 0.000 1.070 17 E CA 0.463 56.802 56.400 -0.102 0.000 0.931 17 E CB 0.450 30.110 29.700 -0.067 0.000 0.954 17 E HN 0.445 nan 8.360 nan 0.000 0.439 18 K N 0.199 120.520 120.400 -0.132 0.000 3.209 18 K HA -0.189 4.262 4.320 0.219 0.000 0.289 18 K C -0.616 175.906 176.600 -0.130 0.000 1.191 18 K CA 0.865 57.083 56.287 -0.115 0.000 0.851 18 K CB -0.671 31.788 32.500 -0.069 0.000 1.242 18 K HN 0.242 nan 8.250 nan 0.000 0.480 19 K N 0.025 120.315 120.400 -0.184 0.000 2.267 19 K HA 0.451 4.902 4.320 0.219 0.000 0.246 19 K C -2.537 173.896 176.600 -0.278 0.000 0.954 19 K CA -2.413 53.773 56.287 -0.169 0.000 0.824 19 K CB 1.054 33.488 32.500 -0.110 0.000 1.167 19 K HN -0.256 nan 8.250 nan 0.000 0.431 20 P HA 0.080 nan 4.420 nan 0.000 0.269 20 P C -0.397 176.755 177.300 -0.246 0.000 1.217 20 P CA 0.016 63.000 63.100 -0.193 0.000 0.783 20 P CB 0.226 31.888 31.700 -0.064 0.000 0.898 21 F N -0.186 119.654 119.950 -0.184 0.000 2.450 21 F HA 0.203 4.861 4.527 0.218 0.000 0.339 21 F C 1.442 177.189 175.800 -0.087 0.000 1.146 21 F CA 0.471 58.372 58.000 -0.164 0.000 1.267 21 F CB 0.341 39.189 39.000 -0.252 0.000 1.178 21 F HN 0.098 nan 8.300 nan 0.000 0.585 22 S N 4.124 119.930 115.700 0.177 0.000 2.520 22 S HA 0.458 5.060 4.470 0.219 0.000 0.324 22 S C -0.672 174.001 174.600 0.121 0.000 1.069 22 S CA -0.867 57.429 58.200 0.160 0.000 1.121 22 S CB -0.183 63.200 63.200 0.305 0.000 0.971 22 S HN 0.406 nan 8.310 nan 0.000 0.463 23 I N 5.960 126.557 120.570 0.046 0.000 2.363 23 I HA 0.312 4.614 4.170 0.219 0.000 0.292 23 I C 0.561 176.728 176.117 0.083 0.000 1.075 23 I CA 0.353 61.661 61.300 0.013 0.000 1.333 23 I CB -0.387 37.554 38.000 -0.097 0.000 1.415 23 I HN 0.826 nan 8.210 nan 0.000 0.502 24 E N 4.462 124.739 120.200 0.128 0.000 2.447 24 E HA 0.387 4.868 4.350 0.219 0.000 0.279 24 E C -1.108 175.582 176.600 0.150 0.000 1.053 24 E CA -1.006 55.478 56.400 0.141 0.000 0.840 24 E CB 1.339 31.142 29.700 0.172 0.000 1.409 24 E HN 0.415 nan 8.360 nan 0.000 0.461 25 E N 1.024 121.306 120.200 0.137 0.000 2.344 25 E HA 0.286 4.767 4.350 0.219 0.000 0.270 25 E C -0.491 176.190 176.600 0.135 0.000 1.021 25 E CA -0.545 55.933 56.400 0.131 0.000 0.887 25 E CB 1.039 30.804 29.700 0.107 0.000 0.997 25 E HN 0.448 nan 8.360 nan 0.000 0.429 26 V N 0.810 120.805 119.914 0.135 0.000 3.040 26 V HA 0.556 4.807 4.120 0.219 0.000 0.312 26 V C -0.822 175.356 176.094 0.141 0.000 1.115 26 V CA -0.988 61.396 62.300 0.139 0.000 0.998 26 V CB 1.928 33.828 31.823 0.130 0.000 1.042 26 V HN 0.704 nan 8.190 nan 0.000 0.433 27 E N 1.278 121.562 120.200 0.140 0.000 2.166 27 E HA 0.637 5.118 4.350 0.219 0.000 0.275 27 E C -1.381 175.290 176.600 0.119 0.000 0.941 27 E CA -0.758 55.702 56.400 0.100 0.000 0.784 27 E CB 2.338 32.079 29.700 0.068 0.000 1.115 27 E HN 0.620 nan 8.360 nan 0.000 0.399 28 V N 2.583 122.531 119.914 0.057 0.000 2.334 28 V HA 0.372 4.624 4.120 0.219 0.000 0.281 28 V C 0.328 176.376 176.094 -0.077 0.000 1.016 28 V CA -0.829 61.458 62.300 -0.022 0.000 0.832 28 V CB 1.068 32.898 31.823 0.012 0.000 0.999 28 V HN 0.803 nan 8.190 nan 0.000 0.439 29 A N 8.352 131.113 122.820 -0.097 0.000 2.466 29 A HA 0.583 5.034 4.320 0.219 0.000 0.238 29 A C -2.031 175.500 177.584 -0.088 0.000 1.074 29 A CA -0.878 51.111 52.037 -0.079 0.000 0.774 29 A CB -0.188 18.771 19.000 -0.068 0.000 1.015 29 A HN 0.639 nan 8.150 nan 0.000 0.498 30 P HA 0.211 nan 4.420 nan 0.000 0.272 30 P C -2.695 174.568 177.300 -0.060 0.000 1.223 30 P CA -1.237 61.824 63.100 -0.065 0.000 0.784 30 P CB -0.321 31.346 31.700 -0.055 0.000 0.923 31 P HA 0.125 nan 4.420 nan 0.000 0.276 31 P C -0.029 177.241 177.300 -0.049 0.000 1.235 31 P CA 0.200 63.270 63.100 -0.051 0.000 0.772 31 P CB 0.866 32.541 31.700 -0.042 0.000 0.871 32 K N 1.680 122.052 120.400 -0.045 0.000 2.440 32 K HA 0.483 4.934 4.320 0.219 0.000 0.252 32 K C 0.552 177.123 176.600 -0.049 0.000 1.044 32 K CA -0.724 55.538 56.287 -0.041 0.000 0.962 32 K CB 0.187 32.669 32.500 -0.029 0.000 1.269 32 K HN 0.471 nan 8.250 nan 0.000 0.505 33 A N 1.428 124.220 122.820 -0.047 0.000 2.567 33 A HA -0.051 4.400 4.320 0.219 0.000 0.240 33 A C 0.057 177.624 177.584 -0.027 0.000 1.053 33 A CA 0.367 52.344 52.037 -0.100 0.000 0.755 33 A CB -0.616 18.369 19.000 -0.025 0.000 0.978 33 A HN 0.870 nan 8.150 nan 0.000 0.507 34 H N -0.205 118.849 119.070 -0.028 0.000 2.958 34 H HA -0.134 4.554 4.556 0.219 0.000 0.274 34 H C 0.022 175.330 175.328 -0.034 0.000 1.184 34 H CA 1.637 57.668 56.048 -0.029 0.000 1.143 34 H CB -1.485 28.259 29.762 -0.030 0.000 1.297 34 H HN 0.910 nan 8.280 nan 0.000 0.356 35 E N -0.271 119.938 120.200 0.015 0.000 2.281 35 E HA 0.716 5.198 4.350 0.219 0.000 0.262 35 E C -0.279 176.311 176.600 -0.016 0.000 0.933 35 E CA -1.039 55.359 56.400 -0.003 0.000 0.809 35 E CB 2.898 32.584 29.700 -0.023 0.000 1.242 35 E HN -0.029 nan 8.360 nan 0.000 0.418 36 V N 1.445 121.352 119.914 -0.012 0.000 2.623 36 V HA 0.364 4.616 4.120 0.219 0.000 0.304 36 V C -0.708 175.385 176.094 -0.002 0.000 1.054 36 V CA -0.774 61.522 62.300 -0.007 0.000 0.882 36 V CB 1.829 33.652 31.823 -0.001 0.000 1.002 36 V HN 0.533 nan 8.190 nan 0.000 0.424 37 R N 4.308 124.811 120.500 0.005 0.000 2.265 37 R HA 0.750 5.221 4.340 0.219 0.000 0.319 37 R C -1.213 175.123 176.300 0.060 0.000 1.006 37 R CA -0.333 55.785 56.100 0.030 0.000 0.880 37 R CB 0.883 31.197 30.300 0.023 0.000 1.077 37 R HN 0.719 nan 8.270 nan 0.000 0.454 38 I N 3.755 124.361 120.570 0.059 0.000 2.465 38 I HA 0.285 4.586 4.170 0.219 0.000 0.291 38 I C -0.328 175.725 176.117 -0.107 0.000 1.014 38 I CA -0.881 60.416 61.300 -0.005 0.000 1.093 38 I CB 2.041 40.017 38.000 -0.041 0.000 1.267 38 I HN 0.468 nan 8.210 nan 0.000 0.431 39 K N 6.075 126.324 120.400 -0.252 0.000 2.276 39 K HA 0.403 4.854 4.320 0.219 0.000 0.285 39 K C -0.586 175.698 176.600 -0.527 0.000 1.062 39 K CA -0.633 55.229 56.287 -0.709 0.000 0.918 39 K CB 0.883 33.019 32.500 -0.608 0.000 1.055 39 K HN 0.456 nan 8.250 nan 0.000 0.477 40 M N 4.541 123.699 119.600 -0.737 0.000 2.211 40 M HA 0.069 4.680 4.480 0.219 0.000 0.356 40 M C 0.042 176.012 176.300 -0.551 0.000 1.216 40 M CA 0.132 54.990 55.300 -0.737 0.000 1.134 40 M CB 1.594 33.423 32.600 -1.284 0.000 1.564 40 M HN 0.580 nan 8.290 nan 0.000 0.463 41 V N 2.662 122.476 119.914 -0.167 0.000 2.908 41 V HA 0.541 4.792 4.120 0.219 0.000 0.240 41 V C 0.319 176.577 176.094 0.272 0.000 1.117 41 V CA 0.845 63.175 62.300 0.050 0.000 1.133 41 V CB 0.182 32.008 31.823 0.006 0.000 0.857 41 V HN 0.894 nan 8.190 nan 0.000 0.478 42 A N -1.091 121.876 122.820 0.246 0.000 2.594 42 A HA 0.749 5.201 4.320 0.219 0.000 0.295 42 A C -0.719 177.016 177.584 0.253 0.000 1.071 42 A CA -0.114 52.068 52.037 0.241 0.000 0.685 42 A CB 2.116 21.178 19.000 0.104 0.000 1.285 42 A HN 0.039 nan 8.150 nan 0.000 0.405 43 T N 0.039 114.726 114.554 0.221 0.000 2.993 43 T HA 0.626 5.107 4.350 0.219 0.000 0.312 43 T C 0.075 174.860 174.700 0.142 0.000 1.115 43 T CA 0.344 62.577 62.100 0.221 0.000 1.027 43 T CB 1.195 70.304 68.868 0.402 0.000 1.116 43 T HN 1.713 nan 8.240 nan 0.000 0.464 44 G N 2.981 111.839 108.800 0.097 0.000 2.448 44 G HA2 0.619 4.711 3.960 0.219 0.000 0.285 44 G HA3 0.619 4.711 3.960 0.219 0.000 0.285 44 G C -0.342 174.595 174.900 0.063 0.000 1.176 44 G CA -0.693 44.433 45.100 0.043 0.000 0.852 44 G HN 0.849 nan 8.290 nan 0.000 0.530 45 I N 0.964 121.512 120.570 -0.037 0.000 2.297 45 I HA 0.206 4.507 4.170 0.219 0.000 0.291 45 I C 0.229 176.284 176.117 -0.103 0.000 1.033 45 I CA -0.410 60.806 61.300 -0.139 0.000 1.253 45 I CB 1.007 38.697 38.000 -0.516 0.000 1.396 45 I HN 0.325 nan 8.210 nan 0.000 0.476 46 C N 6.378 125.684 119.300 0.010 0.000 2.391 46 C HA 0.388 4.979 4.460 0.219 0.000 0.339 46 C C 1.948 177.022 174.990 0.141 0.000 1.205 46 C CA -0.638 58.430 59.018 0.083 0.000 1.937 46 C CB 1.429 29.250 27.740 0.135 0.000 2.341 46 C HN 0.967 nan 8.230 nan 0.000 0.516 47 R N 2.323 122.894 120.500 0.118 0.000 2.117 47 R HA -0.085 4.386 4.340 0.219 0.000 0.243 47 R C 2.085 178.490 176.300 0.175 0.000 1.143 47 R CA 2.570 58.747 56.100 0.128 0.000 0.968 47 R CB -0.668 29.692 30.300 0.099 0.000 0.863 47 R HN 0.827 nan 8.270 nan 0.000 0.444 48 S N 0.671 116.486 115.700 0.190 0.000 2.400 48 S HA -0.127 4.474 4.470 0.219 0.000 0.232 48 S C 1.193 175.922 174.600 0.216 0.000 1.025 48 S CA 1.450 59.747 58.200 0.161 0.000 0.993 48 S CB -0.308 62.916 63.200 0.040 0.000 0.808 48 S HN 0.468 nan 8.310 nan 0.000 0.478 49 D N 0.965 121.579 120.400 0.357 0.000 2.144 49 D HA -0.113 4.659 4.640 0.219 0.000 0.200 49 D C 1.596 178.153 176.300 0.428 0.000 0.978 49 D CA 1.088 55.321 54.000 0.387 0.000 0.833 49 D CB -0.378 40.816 40.800 0.656 0.000 0.961 49 D HN 0.360 nan 8.370 nan 0.000 0.470 50 D N 0.702 121.410 120.400 0.513 0.000 2.178 50 D HA -0.119 4.653 4.640 0.219 0.000 0.202 50 D C 2.004 178.408 176.300 0.173 0.000 0.974 50 D CA 0.857 55.110 54.000 0.423 0.000 0.841 50 D CB 0.120 41.156 40.800 0.392 0.000 0.953 50 D HN 0.136 nan 8.370 nan 0.000 0.478 51 Q N -0.432 119.448 119.800 0.134 0.000 2.170 51 Q HA -0.091 4.381 4.340 0.219 0.000 0.203 51 Q C 2.272 178.284 176.000 0.020 0.000 0.976 51 Q CA 0.823 56.667 55.803 0.068 0.000 0.858 51 Q CB 0.191 28.970 28.738 0.069 0.000 0.907 51 Q HN 0.274 nan 8.270 nan 0.000 0.433 52 V N 0.139 120.046 119.914 -0.011 0.000 2.358 52 V HA -0.209 4.042 4.120 0.219 0.000 0.246 52 V C 2.207 178.232 176.094 -0.114 0.000 1.047 52 V CA 1.333 63.571 62.300 -0.103 0.000 1.035 52 V CB -0.349 31.301 31.823 -0.288 0.000 0.658 52 V HN 0.168 nan 8.190 nan 0.000 0.452 53 V N -0.383 119.466 119.914 -0.108 0.000 2.358 53 V HA -0.197 4.054 4.120 0.219 0.000 0.246 53 V C 2.472 178.497 176.094 -0.115 0.000 1.047 53 V CA 2.210 64.395 62.300 -0.192 0.000 1.035 53 V CB -0.557 31.101 31.823 -0.275 0.000 0.658 53 V HN 0.540 nan 8.190 nan 0.000 0.452 54 S N -0.428 115.243 115.700 -0.049 0.000 2.453 54 S HA 0.108 4.710 4.470 0.219 0.000 0.231 54 S C 1.693 176.276 174.600 -0.029 0.000 1.005 54 S CA 0.987 59.171 58.200 -0.027 0.000 0.949 54 S CB 0.057 63.261 63.200 0.008 0.000 0.774 54 S HN 0.965 nan 8.310 nan 0.000 0.510 55 G N 0.928 109.708 108.800 -0.034 0.000 2.141 55 G HA2 -0.294 3.797 3.960 0.219 0.000 0.242 55 G HA3 -0.294 3.797 3.960 0.219 0.000 0.242 55 G C 0.753 175.647 174.900 -0.010 0.000 0.982 55 G CA 0.790 45.873 45.100 -0.028 0.000 0.662 55 G HN 0.622 nan 8.290 nan 0.000 0.527 56 T N -2.302 112.252 114.554 0.001 0.000 3.054 56 T HA 0.467 4.948 4.350 0.219 0.000 0.259 56 T C 0.822 175.531 174.700 0.016 0.000 1.092 56 T CA 0.999 63.105 62.100 0.010 0.000 1.121 56 T CB 0.610 69.490 68.868 0.019 0.000 0.912 56 T HN 0.827 nan 8.240 nan 0.000 0.489 57 L N 2.583 123.817 121.223 0.019 0.000 2.305 57 L HA 0.614 5.085 4.340 0.219 0.000 0.284 57 L C -0.966 175.919 176.870 0.026 0.000 1.013 57 L CA -1.235 53.626 54.840 0.034 0.000 0.819 57 L CB 1.568 43.661 42.059 0.057 0.000 1.227 57 L HN -0.056 nan 8.230 nan 0.000 0.417 58 V N 4.637 124.569 119.914 0.030 0.000 2.394 58 V HA 0.685 4.937 4.120 0.219 0.000 0.282 58 V C 0.217 176.334 176.094 0.039 0.000 1.031 58 V CA -0.225 62.085 62.300 0.017 0.000 0.881 58 V CB 1.321 33.149 31.823 0.008 0.000 0.982 58 V HN 0.892 nan 8.190 nan 0.000 0.451 59 T N 5.823 120.388 114.554 0.019 0.000 2.889 59 T HA 0.533 5.014 4.350 0.219 0.000 0.315 59 T C -2.973 171.688 174.700 -0.066 0.000 1.291 59 T CA -1.338 60.780 62.100 0.030 0.000 1.028 59 T CB 2.203 71.175 68.868 0.173 0.000 1.235 59 T HN 0.427 nan 8.240 nan 0.000 0.491 60 P HA 0.316 nan 4.420 nan 0.000 0.264 60 P C -0.827 176.290 177.300 -0.305 0.000 1.193 60 P CA -0.141 62.741 63.100 -0.364 0.000 0.763 60 P CB 0.280 31.471 31.700 -0.848 0.000 0.810 61 L N 5.213 126.366 121.223 -0.116 0.000 2.334 61 L HA 0.547 5.019 4.340 0.219 0.000 0.272 61 L C -1.855 175.124 176.870 0.181 0.000 1.020 61 L CA -2.176 52.676 54.840 0.020 0.000 0.812 61 L CB 1.604 43.662 42.059 -0.001 0.000 1.264 61 L HN 0.265 nan 8.230 nan 0.000 0.439 62 P HA 0.310 nan 4.420 nan 0.000 0.276 62 P C -1.112 176.179 177.300 -0.015 0.000 1.252 62 P CA -0.307 62.788 63.100 -0.008 0.000 0.802 62 P CB 2.344 33.935 31.700 -0.181 0.000 1.035 63 V N 1.482 121.309 119.914 -0.145 0.000 3.087 63 V HA 0.419 4.671 4.120 0.219 0.000 0.306 63 V C -0.932 175.055 176.094 -0.178 0.000 1.187 63 V CA -1.067 61.178 62.300 -0.092 0.000 0.999 63 V CB 2.223 34.019 31.823 -0.045 0.000 1.049 63 V HN 0.345 nan 8.190 nan 0.000 0.431 64 I N 5.404 125.847 120.570 -0.212 0.000 2.291 64 I HA 0.589 4.890 4.170 0.219 0.000 0.290 64 I C 0.762 176.839 176.117 -0.066 0.000 1.050 64 I CA -0.017 61.161 61.300 -0.203 0.000 1.245 64 I CB 1.278 38.942 38.000 -0.560 0.000 1.405 64 I HN 0.811 nan 8.210 nan 0.000 0.478 65 A N 4.935 127.738 122.820 -0.029 0.000 2.336 65 A HA 0.878 5.330 4.320 0.219 0.000 0.278 65 A C 0.549 177.769 177.584 -0.607 0.000 1.371 65 A CA 0.113 52.005 52.037 -0.242 0.000 0.842 65 A CB 0.066 18.921 19.000 -0.241 0.000 1.363 65 A HN 0.993 nan 8.150 nan 0.000 0.517 66 G N -1.725 106.572 108.800 -0.839 0.000 3.225 66 G HA2 0.244 4.336 3.960 0.219 0.000 0.686 66 G HA3 0.244 4.336 3.960 0.219 0.000 0.686 66 G C -0.307 174.554 174.900 -0.065 0.000 1.105 66 G CA 0.293 44.731 45.100 -1.103 0.000 0.831 66 G HN 2.140 nan 8.290 nan 0.000 0.578 67 H N 0.244 119.273 119.070 -0.067 0.000 3.650 67 H HA 0.320 5.008 4.556 0.219 0.000 0.260 67 H C 0.175 175.549 175.328 0.076 0.000 1.194 67 H CA 0.480 56.535 56.048 0.013 0.000 1.135 67 H CB 0.890 30.602 29.762 -0.085 0.000 1.612 67 H HN 0.597 nan 8.280 nan 0.000 0.703 68 E N 1.504 121.501 120.200 -0.338 0.000 2.149 68 E HA 0.629 5.110 4.350 0.219 0.000 0.255 68 E C -1.212 175.388 176.600 0.000 0.000 0.888 68 E CA -0.603 55.723 56.400 -0.124 0.000 0.742 68 E CB 0.884 30.469 29.700 -0.192 0.000 1.164 68 E HN 0.496 nan 8.360 nan 0.000 0.422 69 A N 2.660 125.508 122.820 0.047 0.000 2.599 69 A HA 0.889 5.340 4.320 0.219 0.000 0.290 69 A C -1.651 175.961 177.584 0.046 0.000 1.101 69 A CA -0.223 51.855 52.037 0.068 0.000 0.674 69 A CB 1.620 20.669 19.000 0.082 0.000 1.277 69 A HN 0.591 nan 8.150 nan 0.000 0.419 70 A N -0.715 122.127 122.820 0.036 0.000 2.539 70 A HA 0.994 5.446 4.320 0.219 0.000 0.296 70 A C -0.049 177.524 177.584 -0.018 0.000 1.073 70 A CA 0.038 52.082 52.037 0.011 0.000 0.700 70 A CB 1.558 20.565 19.000 0.012 0.000 1.296 70 A HN 2.574 nan 8.150 nan 0.000 0.405 71 G N -0.498 108.279 108.800 -0.038 0.000 2.634 71 G HA2 0.594 4.685 3.960 0.219 0.000 0.309 71 G HA3 0.594 4.685 3.960 0.219 0.000 0.309 71 G C -1.730 173.132 174.900 -0.062 0.000 1.299 71 G CA -0.517 44.534 45.100 -0.082 0.000 0.798 71 G HN 0.788 nan 8.290 nan 0.000 0.490 72 I N 0.571 121.091 120.570 -0.084 0.000 2.498 72 I HA 0.330 4.631 4.170 0.219 0.000 0.290 72 I C -0.036 176.057 176.117 -0.040 0.000 1.032 72 I CA -1.061 60.209 61.300 -0.050 0.000 1.073 72 I CB 2.318 40.291 38.000 -0.046 0.000 1.251 72 I HN 0.166 nan 8.210 nan 0.000 0.426 73 V N 6.004 125.908 119.914 -0.015 0.000 2.493 73 V HA -0.053 4.198 4.120 0.219 0.000 0.292 73 V C 1.361 177.467 176.094 0.021 0.000 1.016 73 V CA 0.439 62.740 62.300 0.001 0.000 1.097 73 V CB 0.566 32.390 31.823 0.002 0.000 0.947 73 V HN 0.865 nan 8.190 nan 0.000 0.479 74 E N 3.664 123.895 120.200 0.052 0.000 2.060 74 E HA -0.014 4.467 4.350 0.219 0.000 0.189 74 E C 0.737 177.361 176.600 0.042 0.000 0.974 74 E CA 1.175 57.627 56.400 0.087 0.000 0.808 74 E CB 0.664 30.488 29.700 0.206 0.000 0.768 74 E HN 0.844 nan 8.360 nan 0.000 0.453 75 S N -0.304 115.411 115.700 0.025 0.000 2.588 75 S HA 0.576 5.177 4.470 0.219 0.000 0.269 75 S C -0.342 174.253 174.600 -0.008 0.000 1.157 75 S CA -0.925 57.276 58.200 0.001 0.000 0.824 75 S CB 1.147 64.340 63.200 -0.012 0.000 1.126 75 S HN 0.260 nan 8.310 nan 0.000 0.464 76 I N -0.932 119.626 120.570 -0.020 0.000 2.646 76 I HA 0.921 5.222 4.170 0.219 0.000 0.299 76 I C 0.385 176.472 176.117 -0.049 0.000 1.036 76 I CA -1.077 60.204 61.300 -0.031 0.000 1.074 76 I CB 1.559 39.541 38.000 -0.031 0.000 1.258 76 I HN 0.853 nan 8.210 nan 0.000 0.430 77 G N 2.486 111.248 108.800 -0.063 0.000 2.580 77 G HA2 0.239 4.330 3.960 0.219 0.000 0.278 77 G HA3 0.239 4.330 3.960 0.219 0.000 0.278 77 G C -0.617 174.205 174.900 -0.130 0.000 1.212 77 G CA -0.593 44.455 45.100 -0.086 0.000 0.939 77 G HN 0.899 nan 8.290 nan 0.000 0.513 78 E N -0.647 119.467 120.200 -0.145 0.000 2.465 78 E HA 0.318 4.799 4.350 0.219 0.000 0.260 78 E C 1.340 177.734 176.600 -0.343 0.000 0.980 78 E CA 1.077 57.372 56.400 -0.176 0.000 0.927 78 E CB -0.051 29.569 29.700 -0.134 0.000 0.934 78 E HN 1.014 nan 8.360 nan 0.000 0.459 79 G N 2.774 111.401 108.800 -0.289 0.000 2.213 79 G HA2 -0.267 3.825 3.960 0.219 0.000 0.236 79 G HA3 -0.267 3.825 3.960 0.219 0.000 0.236 79 G C 0.182 174.942 174.900 -0.233 0.000 0.991 79 G CA -0.002 44.868 45.100 -0.384 0.000 0.629 79 G HN 0.565 nan 8.290 nan 0.000 0.517 80 V N 2.185 121.991 119.914 -0.180 0.000 2.585 80 V HA 0.443 4.694 4.120 0.219 0.000 0.296 80 V C 1.645 177.733 176.094 -0.010 0.000 1.035 80 V CA 1.623 63.901 62.300 -0.038 0.000 1.084 80 V CB 1.242 33.042 31.823 -0.037 0.000 0.953 80 V HN 0.873 nan 8.190 nan 0.000 0.483 81 T N -1.417 113.152 114.554 0.025 0.000 2.986 81 T HA -0.017 4.465 4.350 0.219 0.000 0.264 81 T C 1.246 175.956 174.700 0.017 0.000 0.964 81 T CA 0.496 62.608 62.100 0.019 0.000 0.895 81 T CB 0.230 69.117 68.868 0.031 0.000 1.163 81 T HN 0.709 nan 8.240 nan 0.000 0.517 82 T N 0.561 115.127 114.554 0.020 0.000 3.022 82 T HA 0.458 4.939 4.350 0.219 0.000 0.250 82 T C 0.565 175.271 174.700 0.011 0.000 1.060 82 T CA 0.416 62.525 62.100 0.016 0.000 1.013 82 T CB -0.133 68.746 68.868 0.018 0.000 0.982 82 T HN 0.641 nan 8.240 nan 0.000 0.508 83 V N -1.650 118.268 119.914 0.008 0.000 3.130 83 V HA 0.848 5.099 4.120 0.219 0.000 0.310 83 V C -1.351 174.743 176.094 0.000 0.000 1.158 83 V CA -1.685 60.617 62.300 0.004 0.000 1.029 83 V CB 2.237 34.062 31.823 0.003 0.000 1.057 83 V HN 0.244 nan 8.190 nan 0.000 0.436 84 R N 1.197 121.697 120.500 -0.001 0.000 2.867 84 R HA 0.660 5.132 4.340 0.219 0.000 0.268 84 R C -2.990 173.309 176.300 -0.001 0.000 1.014 84 R CA -2.087 54.011 56.100 -0.003 0.000 0.946 84 R CB 2.239 32.538 30.300 -0.002 0.000 1.208 84 R HN 0.510 nan 8.270 nan 0.000 0.477 85 P HA -0.033 nan 4.420 nan 0.000 0.265 85 P C 0.524 177.826 177.300 0.004 0.000 1.187 85 P CA 1.136 64.238 63.100 0.003 0.000 0.766 85 P CB 0.509 32.211 31.700 0.003 0.000 0.820 86 G N 1.497 110.300 108.800 0.005 0.000 2.225 86 G HA2 -0.208 3.883 3.960 0.219 0.000 0.254 86 G HA3 -0.208 3.883 3.960 0.219 0.000 0.254 86 G C 0.026 174.926 174.900 -0.000 0.000 0.988 86 G CA -0.146 44.955 45.100 0.003 0.000 0.625 86 G HN 0.513 nan 8.290 nan 0.000 0.527 87 D N 1.245 121.644 120.400 -0.000 0.000 2.382 87 D HA 0.441 5.213 4.640 0.219 0.000 0.245 87 D C 0.789 177.087 176.300 -0.003 0.000 1.120 87 D CA 0.188 54.188 54.000 -0.000 0.000 0.890 87 D CB 0.712 41.512 40.800 0.001 0.000 1.201 87 D HN 0.338 nan 8.370 nan 0.000 0.433 88 K N 0.572 120.972 120.400 -0.001 0.000 2.298 88 K HA 0.440 4.891 4.320 0.219 0.000 0.280 88 K C -0.326 176.274 176.600 -0.000 0.000 1.032 88 K CA -0.556 55.730 56.287 -0.003 0.000 0.958 88 K CB 1.012 33.513 32.500 0.002 0.000 0.978 88 K HN 0.260 nan 8.250 nan 0.000 0.472 89 V N -0.077 119.834 119.914 -0.004 0.000 3.087 89 V HA 0.571 4.822 4.120 0.219 0.000 0.306 89 V C -0.883 175.212 176.094 0.002 0.000 1.187 89 V CA -1.095 61.205 62.300 -0.000 0.000 0.999 89 V CB 1.728 33.548 31.823 -0.004 0.000 1.049 89 V HN 0.620 nan 8.190 nan 0.000 0.431 90 I N 3.039 123.615 120.570 0.010 0.000 2.410 90 I HA 0.513 4.814 4.170 0.219 0.000 0.286 90 I C -2.603 173.520 176.117 0.010 0.000 1.009 90 I CA -2.108 59.203 61.300 0.018 0.000 1.111 90 I CB 2.700 40.723 38.000 0.037 0.000 1.262 90 I HN 0.483 nan 8.210 nan 0.000 0.443 91 P HA 0.200 nan 4.420 nan 0.000 0.271 91 P C -1.003 176.288 177.300 -0.014 0.000 1.216 91 P CA -0.101 63.004 63.100 0.009 0.000 0.776 91 P CB 0.524 32.245 31.700 0.035 0.000 0.881 92 L N 4.112 125.296 121.223 -0.065 0.000 2.276 92 L HA 0.363 4.834 4.340 0.219 0.000 0.286 92 L C 1.326 178.083 176.870 -0.190 0.000 1.024 92 L CA -0.616 54.102 54.840 -0.203 0.000 0.826 92 L CB 0.493 42.424 42.059 -0.213 0.000 1.211 92 L HN 0.429 nan 8.230 nan 0.000 0.422 93 F N 0.193 120.006 119.950 -0.228 0.000 2.365 93 F HA 0.053 4.709 4.527 0.215 0.000 0.300 93 F C 0.782 176.471 175.800 -0.186 0.000 1.090 93 F CA 0.013 57.896 58.000 -0.194 0.000 1.408 93 F CB -0.397 38.500 39.000 -0.171 0.000 1.060 93 F HN 0.255 nan 8.300 nan 0.000 0.534 94 T N 4.297 118.420 114.554 -0.719 0.000 2.770 94 T HA 0.369 4.850 4.350 0.219 0.000 0.297 94 T C -2.465 172.062 174.700 -0.288 0.000 0.997 94 T CA -1.499 60.362 62.100 -0.399 0.000 0.949 94 T CB 1.555 70.153 68.868 -0.450 0.000 0.941 94 T HN -0.095 nan 8.240 nan 0.000 0.457 95 P HA 0.238 nan 4.420 nan 0.000 0.277 95 P C -0.681 176.562 177.300 -0.096 0.000 1.276 95 P CA -0.600 62.423 63.100 -0.128 0.000 0.788 95 P CB 0.628 32.262 31.700 -0.110 0.000 1.114 96 Q N -0.197 119.564 119.800 -0.066 0.000 3.021 96 Q HA 0.231 4.702 4.340 0.219 0.000 0.234 96 Q C 0.523 176.501 176.000 -0.037 0.000 0.930 96 Q CA -0.407 55.375 55.803 -0.035 0.000 0.714 96 Q CB -0.015 28.721 28.738 -0.004 0.000 1.325 96 Q HN 0.626 nan 8.270 nan 0.000 0.473 97 C N 0.629 119.899 119.300 -0.049 0.000 2.446 97 C HA 0.346 4.938 4.460 0.219 0.000 0.279 97 C C 1.690 176.657 174.990 -0.037 0.000 1.366 97 C CA 0.905 59.892 59.018 -0.053 0.000 1.763 97 C CB -1.017 26.682 27.740 -0.067 0.000 1.929 97 C HN 1.055 nan 8.230 nan 0.000 0.509 98 G N 0.622 109.409 108.800 -0.023 0.000 2.184 98 G HA2 -0.306 3.785 3.960 0.219 0.000 0.264 98 G HA3 -0.306 3.785 3.960 0.219 0.000 0.264 98 G C 0.888 175.780 174.900 -0.012 0.000 0.975 98 G CA 0.914 46.008 45.100 -0.010 0.000 0.642 98 G HN 0.640 nan 8.290 nan 0.000 0.536 99 K N -0.717 119.669 120.400 -0.023 0.000 2.436 99 K HA 0.251 4.702 4.320 0.219 0.000 0.198 99 K C 1.918 178.507 176.600 -0.019 0.000 1.174 99 K CA 0.448 56.721 56.287 -0.023 0.000 0.951 99 K CB 0.412 32.891 32.500 -0.036 0.000 1.040 99 K HN 0.697 nan 8.250 nan 0.000 0.536 100 C N 0.406 119.691 119.300 -0.025 0.000 2.633 100 C HA 0.282 4.873 4.460 0.219 0.000 0.345 100 C C 1.815 176.803 174.990 -0.002 0.000 1.384 100 C CA -0.658 58.346 59.018 -0.024 0.000 2.418 100 C CB 0.866 28.580 27.740 -0.044 0.000 2.425 100 C HN 0.463 nan 8.230 nan 0.000 0.705 101 R N 0.184 120.685 120.500 0.000 0.000 2.096 101 R HA -0.063 4.408 4.340 0.219 0.000 0.235 101 R C 1.882 178.213 176.300 0.051 0.000 1.127 101 R CA 2.013 58.128 56.100 0.026 0.000 0.968 101 R CB -0.331 29.981 30.300 0.019 0.000 0.861 101 R HN 0.797 nan 8.270 nan 0.000 0.440 102 V N -0.329 119.598 119.914 0.022 0.000 2.307 102 V HA -0.290 3.961 4.120 0.219 0.000 0.245 102 V C 2.424 178.559 176.094 0.068 0.000 1.045 102 V CA 1.635 63.955 62.300 0.033 0.000 1.024 102 V CB -0.442 31.381 31.823 0.001 0.000 0.651 102 V HN 0.516 nan 8.190 nan 0.000 0.449 103 C N -0.061 119.261 119.300 0.037 0.000 2.411 103 C HA -0.147 4.444 4.460 0.219 0.000 0.279 103 C C 2.621 177.646 174.990 0.059 0.000 1.288 103 C CA 1.016 60.059 59.018 0.042 0.000 1.764 103 C CB -1.080 26.667 27.740 0.012 0.000 1.974 103 C HN 0.530 nan 8.230 nan 0.000 0.498 104 K N -0.871 119.566 120.400 0.061 0.000 2.418 104 K HA -0.004 4.447 4.320 0.219 0.000 0.195 104 K C 0.852 177.501 176.600 0.081 0.000 1.035 104 K CA 0.097 56.417 56.287 0.055 0.000 1.003 104 K CB -0.097 32.425 32.500 0.037 0.000 0.793 104 K HN 0.611 nan 8.250 nan 0.000 0.494 105 H N 1.238 120.316 119.070 0.015 0.000 2.683 105 H HA 0.049 4.737 4.556 0.220 0.000 0.339 105 H C -1.998 173.343 175.328 0.022 0.000 1.081 105 H CA -1.712 54.347 56.048 0.017 0.000 1.432 105 H CB 1.598 31.372 29.762 0.020 0.000 1.462 105 H HN -0.141 nan 8.280 nan 0.000 0.557 106 P HA -0.114 nan 4.420 nan 0.000 0.221 106 P C 0.688 178.043 177.300 0.092 0.000 1.145 106 P CA 1.121 64.183 63.100 -0.063 0.000 0.795 106 P CB 0.540 32.147 31.700 -0.155 0.000 0.775 107 E N -1.074 119.323 120.200 0.328 0.000 2.330 107 E HA 0.147 4.628 4.350 0.219 0.000 0.200 107 E C 1.390 178.105 176.600 0.191 0.000 0.922 107 E CA 0.279 56.831 56.400 0.253 0.000 0.935 107 E CB -0.561 29.293 29.700 0.256 0.000 0.917 107 E HN 0.099 nan 8.360 nan 0.000 0.491 108 G N 2.596 111.528 108.800 0.221 0.000 2.544 108 G HA2 0.125 4.216 3.960 0.219 0.000 0.242 108 G HA3 0.125 4.216 3.960 0.219 0.000 0.242 108 G C 0.543 175.504 174.900 0.101 0.000 1.247 108 G CA -0.082 45.054 45.100 0.059 0.000 0.840 108 G HN 0.191 nan 8.290 nan 0.000 0.578 109 N N 0.045 118.812 118.700 0.113 0.000 2.082 109 N HA 0.005 4.877 4.740 0.219 0.000 0.228 109 N C -0.148 175.474 175.510 0.186 0.000 1.341 109 N CA -0.453 52.681 53.050 0.140 0.000 0.873 109 N CB 0.328 38.910 38.487 0.157 0.000 1.137 109 N HN 0.285 nan 8.380 nan 0.000 0.505 110 F N 3.334 123.281 119.950 -0.006 0.000 2.626 110 F HA 0.340 5.004 4.527 0.228 0.000 0.353 110 F C 0.554 176.338 175.800 -0.026 0.000 1.230 110 F CA -1.750 56.240 58.000 -0.018 0.000 1.298 110 F CB -0.833 38.156 39.000 -0.019 0.000 1.670 110 F HN 0.104 nan 8.300 nan 0.000 0.633 111 C N 5.035 124.256 119.300 -0.133 0.000 2.502 111 C HA -0.056 4.535 4.460 0.219 0.000 0.404 111 C C 2.073 176.848 174.990 -0.359 0.000 1.409 111 C CA -0.215 58.686 59.018 -0.195 0.000 1.648 111 C CB -0.627 27.031 27.740 -0.136 0.000 2.571 111 C HN 0.842 nan 8.230 nan 0.000 0.601 112 L N 4.466 125.544 121.223 -0.242 0.000 2.456 112 L HA -0.039 4.432 4.340 0.219 0.000 0.224 112 L C 2.196 178.934 176.870 -0.220 0.000 1.148 112 L CA 1.017 55.712 54.840 -0.240 0.000 0.825 112 L CB -0.539 41.438 42.059 -0.138 0.000 0.937 112 L HN 0.717 nan 8.230 nan 0.000 0.450 113 K N 0.723 121.005 120.400 -0.198 0.000 2.444 113 K HA 0.037 4.488 4.320 0.219 0.000 0.193 113 K C 0.335 176.829 176.600 -0.176 0.000 1.024 113 K CA -0.107 56.086 56.287 -0.158 0.000 1.077 113 K CB -0.535 31.892 32.500 -0.122 0.000 0.833 113 K HN 0.503 nan 8.250 nan 0.000 0.517 114 N N 1.074 119.614 118.700 -0.267 0.000 2.329 114 N HA -0.127 4.745 4.740 0.219 0.000 0.237 114 N C 0.045 175.462 175.510 -0.154 0.000 1.258 114 N CA 0.225 53.129 53.050 -0.243 0.000 0.866 114 N CB 0.480 38.700 38.487 -0.445 0.000 1.102 114 N HN -0.196 nan 8.380 nan 0.000 0.440 115 D N 0.766 121.116 120.400 -0.083 0.000 2.525 115 D HA 0.163 4.934 4.640 0.219 0.000 0.229 115 D C 0.405 176.699 176.300 -0.010 0.000 1.202 115 D CA -0.186 53.787 54.000 -0.045 0.000 0.828 115 D CB -0.190 40.588 40.800 -0.036 0.000 1.008 115 D HN 0.639 nan 8.370 nan 0.000 0.493 116 L N -0.830 120.416 121.223 0.039 0.000 2.286 116 L HA 0.118 4.589 4.340 0.219 0.000 0.203 116 L C 2.034 178.996 176.870 0.153 0.000 1.068 116 L CA 0.420 55.335 54.840 0.125 0.000 0.811 116 L CB 0.074 42.313 42.059 0.300 0.000 0.989 116 L HN -0.052 nan 8.230 nan 0.000 0.467 117 S N -0.239 115.572 115.700 0.185 0.000 2.355 117 S HA 0.045 4.646 4.470 0.219 0.000 0.222 117 S C 0.917 175.561 174.600 0.074 0.000 1.031 117 S CA 1.047 59.343 58.200 0.160 0.000 0.993 117 S CB 0.021 63.313 63.200 0.153 0.000 0.859 117 S HN 0.238 nan 8.310 nan 0.000 0.453 118 M N 1.580 121.204 119.600 0.040 0.000 2.389 118 M HA 0.331 4.943 4.480 0.219 0.000 0.206 118 M C -3.101 173.210 176.300 0.018 0.000 0.976 118 M CA -1.773 53.541 55.300 0.024 0.000 0.648 118 M CB 0.838 33.445 32.600 0.012 0.000 1.474 118 M HN -0.139 nan 8.290 nan 0.000 0.398 119 P HA 0.175 nan 4.420 nan 0.000 0.263 119 P C 0.429 177.742 177.300 0.020 0.000 1.195 119 P CA 0.203 63.319 63.100 0.028 0.000 0.762 119 P CB 0.734 32.463 31.700 0.048 0.000 0.799 120 R N 2.460 122.979 120.500 0.031 0.000 2.254 120 R HA 0.170 4.642 4.340 0.219 0.000 0.193 120 R C 1.247 177.607 176.300 0.100 0.000 0.929 120 R CA 0.521 56.651 56.100 0.050 0.000 1.038 120 R CB -0.028 30.304 30.300 0.053 0.000 1.009 120 R HN 0.771 nan 8.270 nan 0.000 0.512 121 G N 2.223 111.096 108.800 0.122 0.000 2.249 121 G HA2 -0.302 3.789 3.960 0.219 0.000 0.273 121 G HA3 -0.302 3.789 3.960 0.219 0.000 0.273 121 G C 0.169 175.296 174.900 0.379 0.000 1.036 121 G CA 0.894 46.145 45.100 0.251 0.000 0.824 121 G HN 0.470 nan 8.290 nan 0.000 0.504 122 T N -3.704 110.966 114.554 0.193 0.000 2.831 122 T HA 0.808 5.289 4.350 0.219 0.000 0.287 122 T C 0.703 175.298 174.700 -0.176 0.000 1.070 122 T CA -1.114 61.029 62.100 0.071 0.000 1.010 122 T CB 1.569 70.475 68.868 0.063 0.000 1.264 122 T HN 0.112 nan 8.240 nan 0.000 0.532 123 M N 1.305 120.702 119.600 -0.338 0.000 2.103 123 M HA 0.237 4.848 4.480 0.219 0.000 0.291 123 M C 1.759 177.976 176.300 -0.139 0.000 1.216 123 M CA -0.290 54.831 55.300 -0.299 0.000 1.132 123 M CB 0.127 32.564 32.600 -0.273 0.000 1.396 123 M HN 0.713 nan 8.290 nan 0.000 0.479 124 Q N 1.086 120.820 119.800 -0.109 0.000 2.181 124 Q HA -0.186 4.285 4.340 0.219 0.000 0.205 124 Q C 0.991 176.957 176.000 -0.057 0.000 0.980 124 Q CA 1.762 57.521 55.803 -0.074 0.000 0.862 124 Q CB -0.507 28.190 28.738 -0.067 0.000 0.905 124 Q HN 0.727 nan 8.270 nan 0.000 0.429 125 D N -1.217 119.151 120.400 -0.055 0.000 2.336 125 D HA 0.043 4.814 4.640 0.219 0.000 0.229 125 D C 1.018 177.303 176.300 -0.025 0.000 1.061 125 D CA 0.786 54.764 54.000 -0.035 0.000 0.875 125 D CB -0.268 40.515 40.800 -0.028 0.000 0.904 125 D HN 0.268 nan 8.370 nan 0.000 0.525 126 G N -0.182 108.601 108.800 -0.028 0.000 2.143 126 G HA2 -0.253 3.838 3.960 0.219 0.000 0.249 126 G HA3 -0.253 3.838 3.960 0.219 0.000 0.249 126 G C 0.422 175.328 174.900 0.009 0.000 0.981 126 G CA 0.759 45.857 45.100 -0.003 0.000 0.665 126 G HN 0.860 nan 8.290 nan 0.000 0.528 127 T N -2.752 111.797 114.554 -0.009 0.000 2.910 127 T HA 0.784 5.266 4.350 0.219 0.000 0.287 127 T C 0.029 174.741 174.700 0.020 0.000 1.050 127 T CA 0.286 62.392 62.100 0.010 0.000 1.011 127 T CB 2.152 71.022 68.868 0.003 0.000 1.195 127 T HN 1.070 nan 8.240 nan 0.000 0.540 128 S N -0.942 114.807 115.700 0.083 0.000 2.593 128 S HA 0.492 5.093 4.470 0.219 0.000 0.297 128 S C 0.527 175.232 174.600 0.175 0.000 1.112 128 S CA -0.906 57.437 58.200 0.238 0.000 1.043 128 S CB 0.877 64.207 63.200 0.217 0.000 1.054 128 S HN 0.633 nan 8.310 nan 0.000 0.516 129 R N 1.687 122.337 120.500 0.250 0.000 2.362 129 R HA 0.285 4.756 4.340 0.219 0.000 0.227 129 R C -1.058 175.091 176.300 -0.252 0.000 0.905 129 R CA 0.186 56.221 56.100 -0.109 0.000 1.067 129 R CB -0.385 29.764 30.300 -0.251 0.000 1.078 129 R HN 0.520 nan 8.270 nan 0.000 0.516 130 F N -0.288 119.668 119.950 0.009 0.000 2.495 130 F HA 0.420 5.078 4.527 0.218 0.000 0.327 130 F C 0.378 176.160 175.800 -0.031 0.000 1.103 130 F CA -0.541 57.426 58.000 -0.055 0.000 0.949 130 F CB 2.115 41.015 39.000 -0.167 0.000 1.142 130 F HN -0.358 nan 8.300 nan 0.000 0.457 131 T N 1.855 116.532 114.554 0.206 0.000 2.886 131 T HA 0.521 5.002 4.350 0.219 0.000 0.292 131 T C -1.621 173.161 174.700 0.136 0.000 1.012 131 T CA -0.619 61.561 62.100 0.133 0.000 0.982 131 T CB 1.672 70.599 68.868 0.099 0.000 1.018 131 T HN 0.756 nan 8.240 nan 0.000 0.451 132 C N 3.694 123.084 119.300 0.149 0.000 2.701 132 C HA 0.599 5.190 4.460 0.219 0.000 0.336 132 C C 0.504 175.665 174.990 0.286 0.000 1.123 132 C CA -0.512 58.631 59.018 0.208 0.000 1.326 132 C CB 0.121 27.978 27.740 0.195 0.000 1.833 132 C HN 1.096 nan 8.230 nan 0.000 0.473 133 R N 3.642 124.271 120.500 0.216 0.000 3.641 133 R HA -0.198 4.273 4.340 0.219 0.000 0.286 133 R C 1.156 177.525 176.300 0.115 0.000 1.153 133 R CA 1.167 57.355 56.100 0.146 0.000 0.775 133 R CB -2.010 28.362 30.300 0.119 0.000 1.215 133 R HN 2.065 nan 8.270 nan 0.000 0.474 134 G N -0.287 108.580 108.800 0.112 0.000 2.184 134 G HA2 -0.380 3.711 3.960 0.219 0.000 0.264 134 G HA3 -0.380 3.711 3.960 0.219 0.000 0.264 134 G C -0.001 174.957 174.900 0.097 0.000 0.975 134 G CA 1.061 46.213 45.100 0.086 0.000 0.642 134 G HN 0.425 nan 8.290 nan 0.000 0.536 135 K N 0.906 121.392 120.400 0.144 0.000 2.164 135 K HA 0.565 5.016 4.320 0.219 0.000 0.258 135 K C -2.755 173.914 176.600 0.114 0.000 0.951 135 K CA -2.334 54.037 56.287 0.141 0.000 0.844 135 K CB 2.051 34.682 32.500 0.219 0.000 1.099 135 K HN -0.060 nan 8.250 nan 0.000 0.435 136 P HA 0.050 nan 4.420 nan 0.000 0.268 136 P C -0.659 176.619 177.300 -0.037 0.000 1.204 136 P CA 0.055 63.165 63.100 0.016 0.000 0.768 136 P CB 0.382 32.064 31.700 -0.030 0.000 0.842 137 I N 2.987 123.536 120.570 -0.035 0.000 2.433 137 I HA 0.273 4.574 4.170 0.219 0.000 0.292 137 I C 0.815 176.901 176.117 -0.052 0.000 1.001 137 I CA -0.869 60.367 61.300 -0.106 0.000 1.119 137 I CB 0.696 38.585 38.000 -0.186 0.000 1.289 137 I HN 0.419 nan 8.210 nan 0.000 0.438 138 H N 4.601 123.692 119.070 0.035 0.000 2.771 138 H HA 0.205 4.893 4.556 0.220 0.000 0.364 138 H C 0.250 175.656 175.328 0.130 0.000 1.133 138 H CA 0.406 56.537 56.048 0.138 0.000 1.423 138 H CB 0.610 30.437 29.762 0.107 0.000 1.425 138 H HN 0.414 nan 8.280 nan 0.000 0.606 139 H N 0.847 120.133 119.070 0.361 0.000 2.509 139 H HA 0.140 4.827 4.556 0.218 0.000 0.359 139 H C -0.763 174.759 175.328 0.322 0.000 1.253 139 H CA -0.265 55.991 56.048 0.346 0.000 1.373 139 H CB 1.175 31.116 29.762 0.298 0.000 1.555 139 H HN 0.370 nan 8.280 nan 0.000 0.586 140 F N 1.499 121.581 119.950 0.219 0.000 2.499 140 F HA 0.193 4.851 4.527 0.219 0.000 0.333 140 F C 0.044 175.908 175.800 0.107 0.000 1.138 140 F CA -1.040 57.024 58.000 0.107 0.000 0.945 140 F CB 0.138 39.158 39.000 0.033 0.000 1.181 140 F HN 0.557 nan 8.300 nan 0.000 0.435 141 L N 6.176 127.204 121.223 -0.325 0.000 3.839 141 L HA -0.278 4.193 4.340 0.219 0.000 0.416 141 L C 1.151 177.964 176.870 -0.095 0.000 1.195 141 L CA 0.865 55.511 54.840 -0.323 0.000 0.946 141 L CB -2.112 39.568 42.059 -0.633 0.000 1.891 141 L HN 1.215 nan 8.230 nan 0.000 0.963 142 G N -1.234 107.573 108.800 0.012 0.000 2.155 142 G HA2 -0.371 3.720 3.960 0.219 0.000 0.257 142 G HA3 -0.371 3.720 3.960 0.219 0.000 0.257 142 G C 0.653 175.608 174.900 0.092 0.000 0.983 142 G CA 1.339 46.459 45.100 0.033 0.000 0.676 142 G HN 0.732 nan 8.290 nan 0.000 0.528 143 T N -4.583 110.057 114.554 0.143 0.000 3.221 143 T HA 0.457 4.938 4.350 0.219 0.000 0.250 143 T C 1.148 175.987 174.700 0.233 0.000 0.988 143 T CA 1.128 63.323 62.100 0.159 0.000 1.163 143 T CB 0.139 69.083 68.868 0.127 0.000 1.098 143 T HN 1.378 nan 8.240 nan 0.000 0.422 144 S N 2.181 118.031 115.700 0.251 0.000 3.341 144 S HA -0.126 4.475 4.470 0.219 0.000 0.414 144 S C 0.852 175.536 174.600 0.141 0.000 0.869 144 S CA 0.723 59.044 58.200 0.203 0.000 1.349 144 S CB -1.633 61.737 63.200 0.284 0.000 0.938 144 S HN 1.090 nan 8.310 nan 0.000 0.615 145 T N -2.270 112.315 114.554 0.052 0.000 3.086 145 T HA 0.285 4.767 4.350 0.219 0.000 0.250 145 T C 0.326 175.187 174.700 0.268 0.000 1.074 145 T CA -0.135 62.019 62.100 0.089 0.000 0.988 145 T CB -0.126 68.788 68.868 0.077 0.000 0.988 145 T HN 0.334 nan 8.240 nan 0.000 0.530 146 F N 2.938 122.981 119.950 0.156 0.000 2.733 146 F HA 0.672 5.330 4.527 0.219 0.000 0.344 146 F C 0.734 176.643 175.800 0.181 0.000 1.179 146 F CA -1.543 56.607 58.000 0.250 0.000 1.316 146 F CB -0.965 38.139 39.000 0.172 0.000 1.577 146 F HN 0.190 nan 8.300 nan 0.000 0.591 147 S N -0.473 115.309 115.700 0.137 0.000 2.535 147 S HA 0.258 4.859 4.470 0.219 0.000 0.272 147 S C 0.615 174.979 174.600 -0.393 0.000 1.149 147 S CA -0.518 57.672 58.200 -0.016 0.000 0.888 147 S CB 1.332 64.576 63.200 0.074 0.000 1.110 147 S HN 0.391 nan 8.310 nan 0.000 0.463 148 Q N 1.242 120.858 119.800 -0.306 0.000 2.234 148 Q HA -0.040 4.431 4.340 0.219 0.000 0.206 148 Q C -0.657 174.963 176.000 -0.633 0.000 0.980 148 Q CA 1.494 56.975 55.803 -0.536 0.000 0.869 148 Q CB 0.020 28.714 28.738 -0.073 0.000 0.912 148 Q HN 0.665 nan 8.270 nan 0.000 0.436 149 Y N -1.676 118.527 120.300 -0.162 0.000 2.504 149 Y HA 0.399 5.080 4.550 0.219 0.000 0.344 149 Y C -0.126 175.797 175.900 0.038 0.000 1.023 149 Y CA -0.786 57.263 58.100 -0.085 0.000 1.020 149 Y CB 2.482 40.919 38.460 -0.037 0.000 1.282 149 Y HN -0.307 nan 8.280 nan 0.000 0.454 150 T N 1.321 115.968 114.554 0.155 0.000 2.865 150 T HA 0.797 5.278 4.350 0.219 0.000 0.294 150 T C -1.918 172.818 174.700 0.059 0.000 1.119 150 T CA -0.551 61.658 62.100 0.182 0.000 1.007 150 T CB 1.303 70.318 68.868 0.246 0.000 1.225 150 T HN 0.341 nan 8.240 nan 0.000 0.515 151 V N 3.028 122.936 119.914 -0.009 0.000 2.540 151 V HA 0.797 5.048 4.120 0.219 0.000 0.302 151 V C -0.173 175.942 176.094 0.034 0.000 1.035 151 V CA -0.609 61.681 62.300 -0.018 0.000 0.873 151 V CB 1.343 33.110 31.823 -0.092 0.000 0.992 151 V HN 0.901 nan 8.190 nan 0.000 0.428 152 V N 0.308 120.230 119.914 0.014 0.000 3.007 152 V HA 0.669 4.920 4.120 0.219 0.000 0.311 152 V C -0.593 175.493 176.094 -0.014 0.000 1.120 152 V CA -0.849 61.457 62.300 0.010 0.000 0.980 152 V CB 2.228 34.067 31.823 0.027 0.000 1.033 152 V HN 0.741 nan 8.190 nan 0.000 0.429 153 D N 1.943 122.327 120.400 -0.027 0.000 2.382 153 D HA 0.084 4.855 4.640 0.219 0.000 0.240 153 D C 0.888 177.184 176.300 -0.007 0.000 1.146 153 D CA 0.484 54.471 54.000 -0.021 0.000 0.897 153 D CB 2.022 42.798 40.800 -0.040 0.000 1.197 153 D HN 0.950 nan 8.370 nan 0.000 0.432 154 E N 1.377 121.587 120.200 0.016 0.000 2.160 154 E HA -0.187 4.294 4.350 0.219 0.000 0.195 154 E C 1.942 178.542 176.600 -0.000 0.000 0.991 154 E CA 0.867 57.280 56.400 0.023 0.000 0.810 154 E CB -0.043 29.698 29.700 0.068 0.000 0.742 154 E HN 0.607 nan 8.360 nan 0.000 0.466 155 I N -1.910 118.649 120.570 -0.018 0.000 3.334 155 I HA -0.002 4.299 4.170 0.219 0.000 0.282 155 I C 1.023 177.112 176.117 -0.046 0.000 1.313 155 I CA 0.655 61.934 61.300 -0.035 0.000 1.396 155 I CB 0.299 38.268 38.000 -0.053 0.000 1.054 155 I HN -0.119 nan 8.210 nan 0.000 0.495 156 S N 0.557 116.232 115.700 -0.041 0.000 2.651 156 S HA 0.421 5.022 4.470 0.219 0.000 0.246 156 S C -0.112 174.466 174.600 -0.037 0.000 1.039 156 S CA -0.311 57.857 58.200 -0.052 0.000 1.013 156 S CB 0.687 63.861 63.200 -0.044 0.000 0.861 156 S HN 0.315 nan 8.310 nan 0.000 0.485 157 V N 1.019 120.918 119.914 -0.025 0.000 2.932 157 V HA 0.887 5.138 4.120 0.219 0.000 0.307 157 V C -1.744 174.345 176.094 -0.009 0.000 1.147 157 V CA -0.623 61.669 62.300 -0.014 0.000 0.951 157 V CB 1.893 33.714 31.823 -0.004 0.000 1.031 157 V HN 0.226 nan 8.190 nan 0.000 0.426 158 A N 5.314 128.133 122.820 -0.003 0.000 2.356 158 A HA 0.726 5.177 4.320 0.219 0.000 0.310 158 A C -0.636 176.955 177.584 0.010 0.000 1.075 158 A CA -0.775 51.266 52.037 0.007 0.000 0.746 158 A CB 1.416 20.424 19.000 0.014 0.000 1.221 158 A HN 0.935 nan 8.150 nan 0.000 0.443 159 K N 3.198 123.605 120.400 0.011 0.000 2.339 159 K HA 0.480 4.931 4.320 0.219 0.000 0.286 159 K C -0.277 176.332 176.600 0.015 0.000 1.050 159 K CA -0.168 56.126 56.287 0.011 0.000 0.956 159 K CB 0.170 32.676 32.500 0.010 0.000 0.990 159 K HN 0.715 nan 8.250 nan 0.000 0.475 160 I N -0.328 120.252 120.570 0.016 0.000 3.023 160 I HA 0.374 4.675 4.170 0.219 0.000 0.312 160 I C -0.140 175.987 176.117 0.018 0.000 1.056 160 I CA -1.185 60.127 61.300 0.021 0.000 1.033 160 I CB 1.332 39.347 38.000 0.025 0.000 1.233 160 I HN 0.537 nan 8.210 nan 0.000 0.462 161 D N 2.241 122.653 120.400 0.021 0.000 2.583 161 D HA -0.020 4.751 4.640 0.219 0.000 0.232 161 D C 1.065 177.373 176.300 0.013 0.000 1.128 161 D CA 0.739 54.749 54.000 0.016 0.000 0.859 161 D CB 1.639 42.449 40.800 0.017 0.000 1.169 161 D HN 0.744 nan 8.370 nan 0.000 0.481 162 A N 3.753 126.578 122.820 0.008 0.000 2.125 162 A HA 0.034 4.486 4.320 0.219 0.000 0.219 162 A C 1.790 179.378 177.584 0.006 0.000 1.156 162 A CA 1.552 53.592 52.037 0.006 0.000 0.671 162 A CB -0.125 18.877 19.000 0.003 0.000 0.794 162 A HN 0.606 nan 8.150 nan 0.000 0.459 163 A N -0.361 122.462 122.820 0.006 0.000 2.379 163 A HA 0.456 4.908 4.320 0.219 0.000 0.236 163 A C 0.790 178.384 177.584 0.017 0.000 1.272 163 A CA 0.009 52.049 52.037 0.005 0.000 0.886 163 A CB -0.252 18.745 19.000 -0.006 0.000 0.962 163 A HN 0.258 nan 8.150 nan 0.000 0.504 164 S N 2.841 118.559 115.700 0.030 0.000 2.549 164 S HA 0.328 4.929 4.470 0.219 0.000 0.283 164 S C -2.489 172.144 174.600 0.056 0.000 1.320 164 S CA -0.590 57.644 58.200 0.058 0.000 1.058 164 S CB 0.414 63.647 63.200 0.055 0.000 0.882 164 S HN 0.379 nan 8.310 nan 0.000 0.498 165 P HA 0.184 nan 4.420 nan 0.000 0.273 165 P C 0.392 177.714 177.300 0.037 0.000 1.428 165 P CA -0.215 62.927 63.100 0.070 0.000 0.995 165 P CB 0.136 31.904 31.700 0.114 0.000 1.286 166 L N 2.315 123.552 121.223 0.023 0.000 2.187 166 L HA -0.180 4.291 4.340 0.219 0.000 0.213 166 L C 2.396 179.271 176.870 0.008 0.000 1.100 166 L CA 1.375 56.221 54.840 0.011 0.000 0.765 166 L CB -0.769 41.299 42.059 0.015 0.000 0.904 166 L HN 0.342 nan 8.230 nan 0.000 0.437 167 E N 0.935 121.144 120.200 0.015 0.000 2.478 167 E HA -0.183 4.298 4.350 0.219 0.000 0.198 167 E C 1.431 178.023 176.600 -0.014 0.000 1.046 167 E CA 1.044 57.452 56.400 0.013 0.000 0.870 167 E CB 0.114 29.826 29.700 0.020 0.000 0.818 167 E HN 0.492 nan 8.360 nan 0.000 0.527 168 K N 0.245 120.617 120.400 -0.047 0.000 2.344 168 K HA 0.072 4.523 4.320 0.219 0.000 0.200 168 K C 2.106 178.559 176.600 -0.244 0.000 1.132 168 K CA 0.777 56.986 56.287 -0.130 0.000 0.935 168 K CB 0.421 32.845 32.500 -0.126 0.000 1.089 168 K HN 0.071 nan 8.250 nan 0.000 0.496 169 V N 0.573 120.340 119.914 -0.245 0.000 3.078 169 V HA -0.191 4.061 4.120 0.219 0.000 0.265 169 V C 2.196 178.233 176.094 -0.096 0.000 1.122 169 V CA 1.283 63.432 62.300 -0.252 0.000 1.141 169 V CB -1.616 30.103 31.823 -0.173 0.000 0.735 169 V HN 0.442 nan 8.190 nan 0.000 0.498 170 C N -0.267 119.006 119.300 -0.044 0.000 2.411 170 C HA -0.052 4.540 4.460 0.219 0.000 0.279 170 C C 2.460 177.472 174.990 0.037 0.000 1.288 170 C CA 0.580 59.606 59.018 0.013 0.000 1.764 170 C CB -1.933 25.826 27.740 0.031 0.000 1.974 170 C HN 0.565 nan 8.230 nan 0.000 0.498 171 L N 0.528 121.757 121.223 0.009 0.000 2.265 171 L HA -0.072 4.400 4.340 0.219 0.000 0.215 171 L C 2.618 179.579 176.870 0.151 0.000 1.117 171 L CA 1.341 56.221 54.840 0.066 0.000 0.782 171 L CB -0.501 41.577 42.059 0.032 0.000 0.914 171 L HN 0.344 nan 8.230 nan 0.000 0.441 172 I N -0.252 120.380 120.570 0.105 0.000 2.830 172 I HA -0.134 4.167 4.170 0.219 0.000 0.263 172 I C 2.353 178.654 176.117 0.306 0.000 1.230 172 I CA 0.918 62.331 61.300 0.187 0.000 1.480 172 I CB -0.328 37.729 38.000 0.095 0.000 1.095 172 I HN 0.204 nan 8.210 nan 0.000 0.455 173 G N -1.066 107.890 108.800 0.260 0.000 2.650 173 G HA2 -0.134 3.957 3.960 0.219 0.000 0.214 173 G HA3 -0.134 3.957 3.960 0.219 0.000 0.214 173 G C 1.090 176.281 174.900 0.484 0.000 1.136 173 G CA 0.827 46.107 45.100 0.299 0.000 0.789 173 G HN 0.485 nan 8.290 nan 0.000 0.536 174 C N -2.396 117.205 119.300 0.503 0.000 3.292 174 C HA 0.478 5.069 4.460 0.219 0.000 0.171 174 C C 2.882 178.145 174.990 0.456 0.000 2.630 174 C CA 1.503 60.908 59.018 0.645 0.000 0.971 174 C CB -0.361 27.646 27.740 0.445 0.000 1.277 174 C HN 0.344 nan 8.230 nan 0.000 0.698 175 G N 0.696 109.667 108.800 0.284 0.000 2.514 175 G HA2 -0.245 3.846 3.960 0.219 0.000 0.217 175 G HA3 -0.245 3.846 3.960 0.219 0.000 0.217 175 G C 1.364 176.355 174.900 0.152 0.000 1.198 175 G CA 1.624 46.845 45.100 0.202 0.000 0.780 175 G HN 0.629 nan 8.290 nan 0.000 0.565 176 F N 2.188 122.162 119.950 0.041 0.000 2.069 176 F HA -0.107 4.554 4.527 0.224 0.000 0.298 176 F C 2.946 178.711 175.800 -0.059 0.000 1.113 176 F CA 2.130 60.102 58.000 -0.047 0.000 1.214 176 F CB -0.482 38.430 39.000 -0.147 0.000 0.978 176 F HN 0.164 nan 8.300 nan 0.000 0.474 177 S N -0.486 115.134 115.700 -0.134 0.000 2.399 177 S HA -0.173 4.429 4.470 0.219 0.000 0.231 177 S C 1.939 176.393 174.600 -0.243 0.000 1.022 177 S CA 1.592 59.601 58.200 -0.318 0.000 0.983 177 S CB -0.692 62.249 63.200 -0.432 0.000 0.803 177 S HN 0.498 nan 8.310 nan 0.000 0.480 178 T N 1.559 116.035 114.554 -0.131 0.000 2.737 178 T HA -0.026 4.455 4.350 0.219 0.000 0.265 178 T C 2.089 176.730 174.700 -0.099 0.000 1.038 178 T CA 1.394 63.474 62.100 -0.033 0.000 1.144 178 T CB -0.769 68.210 68.868 0.185 0.000 0.866 178 T HN 0.547 nan 8.240 nan 0.000 0.434 179 G N -0.434 108.286 108.800 -0.133 0.000 2.404 179 G HA2 -0.197 3.894 3.960 0.219 0.000 0.215 179 G HA3 -0.197 3.894 3.960 0.219 0.000 0.215 179 G C 1.396 176.136 174.900 -0.267 0.000 1.174 179 G CA 0.512 45.508 45.100 -0.173 0.000 0.780 179 G HN 0.487 nan 8.290 nan 0.000 0.537 180 Y N 1.814 121.781 120.300 -0.555 0.000 2.145 180 Y HA -0.051 4.632 4.550 0.222 0.000 0.286 180 Y C 2.830 178.514 175.900 -0.360 0.000 1.145 180 Y CA 1.796 59.556 58.100 -0.566 0.000 1.148 180 Y CB -0.435 37.383 38.460 -1.070 0.000 0.981 180 Y HN 0.141 nan 8.280 nan 0.000 0.507 181 G N -1.685 107.002 108.800 -0.188 0.000 2.422 181 G HA2 -0.199 3.892 3.960 0.219 0.000 0.218 181 G HA3 -0.199 3.892 3.960 0.219 0.000 0.218 181 G C 1.827 176.484 174.900 -0.405 0.000 1.140 181 G CA 0.918 45.707 45.100 -0.517 0.000 0.775 181 G HN 0.416 nan 8.290 nan 0.000 0.545 182 S N 0.820 116.368 115.700 -0.253 0.000 2.383 182 S HA -0.031 4.570 4.470 0.219 0.000 0.229 182 S C 2.689 177.285 174.600 -0.007 0.000 1.030 182 S CA 1.241 59.391 58.200 -0.083 0.000 1.002 182 S CB -0.211 62.997 63.200 0.014 0.000 0.829 182 S HN 0.593 nan 8.310 nan 0.000 0.467 183 A N 1.074 123.749 122.820 -0.243 0.000 1.843 183 A HA 0.039 4.490 4.320 0.219 0.000 0.213 183 A C 2.400 179.820 177.584 -0.274 0.000 1.202 183 A CA 1.410 53.281 52.037 -0.277 0.000 0.607 183 A CB -0.871 17.829 19.000 -0.499 0.000 0.847 183 A HN 0.524 nan 8.150 nan 0.000 0.445 184 V N -2.343 117.339 119.914 -0.386 0.000 2.788 184 V HA 0.086 4.338 4.120 0.219 0.000 0.251 184 V C 1.898 177.846 176.094 -0.242 0.000 1.068 184 V CA 2.349 64.450 62.300 -0.331 0.000 1.090 184 V CB -0.367 31.209 31.823 -0.413 0.000 0.710 184 V HN 0.513 nan 8.190 nan 0.000 0.467 185 K N -0.471 119.758 120.400 -0.285 0.000 2.306 185 K HA 0.229 4.681 4.320 0.219 0.000 0.200 185 K C 1.827 178.321 176.600 -0.177 0.000 1.083 185 K CA 0.989 57.121 56.287 -0.258 0.000 0.959 185 K CB 0.793 33.017 32.500 -0.461 0.000 0.994 185 K HN 0.342 nan 8.250 nan 0.000 0.492 186 V N 0.959 120.776 119.914 -0.161 0.000 2.341 186 V HA 0.007 4.258 4.120 0.219 0.000 0.240 186 V C 2.262 178.346 176.094 -0.017 0.000 1.035 186 V CA 1.802 64.056 62.300 -0.077 0.000 1.033 186 V CB -0.096 31.693 31.823 -0.058 0.000 0.678 186 V HN 0.388 nan 8.190 nan 0.000 0.464 187 A N -1.052 121.775 122.820 0.012 0.000 1.929 187 A HA -0.093 4.358 4.320 0.219 0.000 0.216 187 A C 1.221 178.768 177.584 -0.062 0.000 1.176 187 A CA 1.014 53.067 52.037 0.028 0.000 0.628 187 A CB -0.344 18.688 19.000 0.053 0.000 0.816 187 A HN 0.590 nan 8.150 nan 0.000 0.444 188 K N -0.750 119.560 120.400 -0.149 0.000 3.244 188 K HA -0.112 4.339 4.320 0.219 0.000 0.270 188 K C -0.484 175.895 176.600 -0.370 0.000 1.016 188 K CA 0.328 56.511 56.287 -0.174 0.000 0.754 188 K CB -2.215 30.254 32.500 -0.052 0.000 1.326 188 K HN 0.258 nan 8.250 nan 0.000 0.465 189 V N 1.649 121.186 119.914 -0.628 0.000 2.681 189 V HA -0.090 4.161 4.120 0.219 0.000 0.306 189 V C 1.387 177.248 176.094 -0.389 0.000 1.077 189 V CA 1.089 62.810 62.300 -0.965 0.000 1.224 189 V CB 0.719 32.188 31.823 -0.589 0.000 0.879 189 V HN 0.538 nan 8.190 nan 0.000 0.494 190 T N 2.867 117.320 114.554 -0.168 0.000 2.943 190 T HA 0.418 4.899 4.350 0.219 0.000 0.284 190 T C -0.248 174.476 174.700 0.041 0.000 1.015 190 T CA -0.769 61.348 62.100 0.027 0.000 1.042 190 T CB 1.265 70.222 68.868 0.148 0.000 1.055 190 T HN 0.664 nan 8.240 nan 0.000 0.500 191 Q N 0.157 119.972 119.800 0.025 0.000 2.274 191 Q HA 0.368 4.840 4.340 0.219 0.000 0.280 191 Q C 1.348 177.374 176.000 0.043 0.000 1.047 191 Q CA 1.271 57.089 55.803 0.025 0.000 0.907 191 Q CB -0.269 28.478 28.738 0.016 0.000 1.171 191 Q HN 1.271 nan 8.270 nan 0.000 0.381 192 G N 2.408 111.235 108.800 0.045 0.000 2.176 192 G HA2 -0.296 3.795 3.960 0.219 0.000 0.253 192 G HA3 -0.296 3.795 3.960 0.219 0.000 0.253 192 G C 0.063 175.006 174.900 0.073 0.000 0.979 192 G CA 0.292 45.421 45.100 0.048 0.000 0.641 192 G HN 0.844 nan 8.290 nan 0.000 0.530 193 S N -0.490 115.280 115.700 0.118 0.000 2.624 193 S HA 0.674 5.276 4.470 0.219 0.000 0.263 193 S C 0.120 174.818 174.600 0.163 0.000 1.287 193 S CA 0.431 58.741 58.200 0.184 0.000 0.990 193 S CB 1.828 65.262 63.200 0.391 0.000 0.950 193 S HN 0.516 nan 8.310 nan 0.000 0.561 194 T N 1.297 115.953 114.554 0.170 0.000 2.771 194 T HA 0.542 5.023 4.350 0.219 0.000 0.281 194 T C -0.525 174.301 174.700 0.209 0.000 0.982 194 T CA -0.417 61.767 62.100 0.140 0.000 0.978 194 T CB 0.024 68.943 68.868 0.085 0.000 0.930 194 T HN 0.768 nan 8.240 nan 0.000 0.447 195 C N 2.728 122.151 119.300 0.206 0.000 2.561 195 C HA 0.947 5.539 4.460 0.219 0.000 0.319 195 C C 0.371 175.480 174.990 0.199 0.000 1.198 195 C CA -0.885 58.310 59.018 0.294 0.000 1.665 195 C CB 0.944 28.891 27.740 0.346 0.000 2.258 195 C HN 1.008 nan 8.230 nan 0.000 0.493 196 A N 1.575 124.542 122.820 0.246 0.000 2.365 196 A HA 0.853 5.305 4.320 0.219 0.000 0.318 196 A C -1.207 176.551 177.584 0.289 0.000 1.091 196 A CA -0.332 51.789 52.037 0.141 0.000 0.763 196 A CB 0.987 20.038 19.000 0.084 0.000 1.248 196 A HN 0.763 nan 8.150 nan 0.000 0.442 197 V N 2.422 122.394 119.914 0.098 0.000 2.409 197 V HA 0.349 4.600 4.120 0.219 0.000 0.290 197 V C -1.290 174.815 176.094 0.018 0.000 1.017 197 V CA -0.239 62.167 62.300 0.177 0.000 0.841 197 V CB 0.739 32.602 31.823 0.067 0.000 1.003 197 V HN 0.705 nan 8.190 nan 0.000 0.426 198 F N 3.169 123.207 119.950 0.147 0.000 2.413 198 F HA 0.681 5.343 4.527 0.226 0.000 0.359 198 F C 1.021 176.891 175.800 0.116 0.000 1.122 198 F CA 0.108 58.179 58.000 0.119 0.000 1.160 198 F CB 1.184 40.250 39.000 0.109 0.000 1.146 198 F HN 0.764 nan 8.300 nan 0.000 0.514 199 G N 4.198 113.125 108.800 0.211 0.000 3.434 199 G HA2 -0.107 3.984 3.960 0.219 0.000 0.686 199 G HA3 -0.107 3.984 3.960 0.219 0.000 0.686 199 G C -0.795 174.181 174.900 0.128 0.000 1.099 199 G CA -1.100 44.102 45.100 0.169 0.000 0.931 199 G HN 0.667 nan 8.290 nan 0.000 0.520 200 L N 2.649 123.945 121.223 0.121 0.000 3.141 200 L HA 0.454 4.925 4.340 0.219 0.000 0.263 200 L C 1.555 178.482 176.870 0.093 0.000 1.312 200 L CA 0.054 54.960 54.840 0.110 0.000 1.012 200 L CB 0.232 42.382 42.059 0.153 0.000 1.408 200 L HN 0.740 nan 8.230 nan 0.000 0.559 201 G N -0.521 108.330 108.800 0.086 0.000 2.509 201 G HA2 0.345 4.436 3.960 0.219 0.000 0.269 201 G HA3 0.345 4.436 3.960 0.219 0.000 0.269 201 G C 1.050 175.995 174.900 0.076 0.000 1.416 201 G CA 0.240 45.385 45.100 0.075 0.000 1.052 201 G HN 0.236 nan 8.290 nan 0.000 0.542 202 G N -1.220 107.624 108.800 0.074 0.000 2.476 202 G HA2 -0.177 3.915 3.960 0.219 0.000 0.218 202 G HA3 -0.177 3.915 3.960 0.219 0.000 0.218 202 G C 1.640 176.590 174.900 0.083 0.000 1.164 202 G CA 1.586 46.735 45.100 0.082 0.000 0.768 202 G HN 0.423 nan 8.290 nan 0.000 0.560 203 V N 1.392 121.353 119.914 0.078 0.000 2.379 203 V HA -0.003 4.248 4.120 0.219 0.000 0.245 203 V C 3.137 179.249 176.094 0.029 0.000 1.044 203 V CA 1.837 64.174 62.300 0.061 0.000 1.036 203 V CB -1.042 30.828 31.823 0.078 0.000 0.664 203 V HN 0.439 nan 8.190 nan 0.000 0.453 204 G N -0.009 108.819 108.800 0.048 0.000 2.422 204 G HA2 -0.202 3.889 3.960 0.219 0.000 0.218 204 G HA3 -0.202 3.889 3.960 0.219 0.000 0.218 204 G C 1.592 176.497 174.900 0.007 0.000 1.146 204 G CA 0.849 45.968 45.100 0.030 0.000 0.769 204 G HN 0.463 nan 8.290 nan 0.000 0.547 205 L N 0.826 122.073 121.223 0.041 0.000 2.083 205 L HA -0.089 4.382 4.340 0.219 0.000 0.209 205 L C 3.136 180.036 176.870 0.049 0.000 1.083 205 L CA 1.191 56.063 54.840 0.053 0.000 0.752 205 L CB -0.313 41.795 42.059 0.082 0.000 0.899 205 L HN 0.174 nan 8.230 nan 0.000 0.433 206 S N -0.641 115.083 115.700 0.039 0.000 2.383 206 S HA -0.115 4.486 4.470 0.219 0.000 0.227 206 S C 2.041 176.580 174.600 -0.102 0.000 1.026 206 S CA 0.952 59.155 58.200 0.005 0.000 0.981 206 S CB -0.129 63.036 63.200 -0.057 0.000 0.818 206 S HN 0.163 nan 8.310 nan 0.000 0.472 207 V N 2.153 121.962 119.914 -0.174 0.000 2.343 207 V HA -0.153 4.098 4.120 0.219 0.000 0.247 207 V C 2.055 177.957 176.094 -0.320 0.000 1.051 207 V CA 1.452 63.536 62.300 -0.360 0.000 1.036 207 V CB -0.646 30.886 31.823 -0.485 0.000 0.654 207 V HN 0.449 nan 8.190 nan 0.000 0.451 208 I N -0.735 119.734 120.570 -0.168 0.000 2.179 208 I HA -0.322 3.980 4.170 0.219 0.000 0.242 208 I C 2.545 178.636 176.117 -0.043 0.000 1.088 208 I CA 1.861 63.102 61.300 -0.098 0.000 1.357 208 I CB -0.310 37.671 38.000 -0.031 0.000 1.051 208 I HN 0.273 nan 8.210 nan 0.000 0.409 209 M N 0.218 119.840 119.600 0.037 0.000 2.106 209 M HA -0.186 4.425 4.480 0.219 0.000 0.259 209 M C 2.336 178.698 176.300 0.102 0.000 1.068 209 M CA 2.204 57.597 55.300 0.154 0.000 1.100 209 M CB -0.882 31.910 32.600 0.320 0.000 1.351 209 M HN 0.394 nan 8.290 nan 0.000 0.404 210 G N -0.805 107.925 108.800 -0.118 0.000 2.408 210 G HA2 -0.179 3.912 3.960 0.219 0.000 0.217 210 G HA3 -0.179 3.912 3.960 0.219 0.000 0.217 210 G C 1.496 176.179 174.900 -0.361 0.000 1.150 210 G CA 0.877 45.644 45.100 -0.556 0.000 0.776 210 G HN 0.466 nan 8.290 nan 0.000 0.542 211 C N 0.086 119.224 119.300 -0.271 0.000 2.432 211 C HA 0.025 4.616 4.460 0.219 0.000 0.277 211 C C 2.738 177.673 174.990 -0.091 0.000 1.249 211 C CA 1.265 60.175 59.018 -0.180 0.000 1.725 211 C CB -0.633 27.022 27.740 -0.142 0.000 2.028 211 C HN 0.570 nan 8.230 nan 0.000 0.477 212 K N 1.147 121.518 120.400 -0.048 0.000 2.026 212 K HA -0.147 4.305 4.320 0.219 0.000 0.208 212 K C 2.136 178.742 176.600 0.011 0.000 1.048 212 K CA 1.692 57.980 56.287 0.002 0.000 0.929 212 K CB -0.367 32.155 32.500 0.037 0.000 0.713 212 K HN 0.384 nan 8.250 nan 0.000 0.439 213 A N 0.866 123.698 122.820 0.020 0.000 1.940 213 A HA -0.136 4.315 4.320 0.219 0.000 0.219 213 A C 2.223 179.799 177.584 -0.014 0.000 1.176 213 A CA 1.986 54.051 52.037 0.046 0.000 0.631 213 A CB -0.787 18.276 19.000 0.104 0.000 0.814 213 A HN 0.502 nan 8.150 nan 0.000 0.446 214 A N -2.038 120.731 122.820 -0.085 0.000 2.206 214 A HA 0.393 4.844 4.320 0.219 0.000 0.211 214 A C 1.789 179.346 177.584 -0.045 0.000 1.158 214 A CA 1.275 53.258 52.037 -0.090 0.000 0.761 214 A CB -0.891 18.010 19.000 -0.165 0.000 0.801 214 A HN 1.963 nan 8.150 nan 0.000 0.473 215 G N -1.983 106.805 108.800 -0.020 0.000 2.131 215 G HA2 0.131 4.222 3.960 0.219 0.000 0.223 215 G HA3 0.131 4.222 3.960 0.219 0.000 0.223 215 G C 0.395 175.301 174.900 0.011 0.000 0.990 215 G CA 0.190 45.290 45.100 0.001 0.000 0.671 215 G HN 1.590 nan 8.290 nan 0.000 0.521 216 A N -0.125 122.700 122.820 0.007 0.000 2.531 216 A HA 0.686 5.138 4.320 0.219 0.000 0.236 216 A C 1.682 179.289 177.584 0.038 0.000 1.062 216 A CA 1.183 53.243 52.037 0.039 0.000 0.760 216 A CB 0.420 19.446 19.000 0.044 0.000 0.995 216 A HN 1.822 nan 8.150 nan 0.000 0.501 217 A N 3.060 125.910 122.820 0.049 0.000 1.975 217 A HA 0.185 4.636 4.320 0.219 0.000 0.215 217 A C 1.172 178.776 177.584 0.033 0.000 1.170 217 A CA 0.803 52.862 52.037 0.037 0.000 0.656 217 A CB 0.077 19.100 19.000 0.037 0.000 0.821 217 A HN 0.786 nan 8.150 nan 0.000 0.449 218 R N -0.995 119.531 120.500 0.043 0.000 2.628 218 R HA 0.692 5.164 4.340 0.219 0.000 0.288 218 R C -1.749 174.575 176.300 0.041 0.000 0.980 218 R CA -0.320 55.799 56.100 0.032 0.000 0.891 218 R CB 1.898 32.215 30.300 0.028 0.000 1.188 218 R HN 0.207 nan 8.270 nan 0.000 0.450 219 I N 4.423 125.004 120.570 0.019 0.000 2.468 219 I HA 0.358 4.660 4.170 0.219 0.000 0.284 219 I C -0.569 175.537 176.117 -0.019 0.000 1.038 219 I CA -0.559 60.753 61.300 0.019 0.000 1.083 219 I CB 1.871 39.876 38.000 0.007 0.000 1.223 219 I HN 0.439 nan 8.210 nan 0.000 0.443 220 I N 5.469 126.023 120.570 -0.027 0.000 2.312 220 I HA 0.359 4.660 4.170 0.219 0.000 0.290 220 I C 0.913 176.950 176.117 -0.134 0.000 1.008 220 I CA -0.279 60.967 61.300 -0.091 0.000 1.226 220 I CB 1.362 39.301 38.000 -0.100 0.000 1.371 220 I HN 0.599 nan 8.210 nan 0.000 0.468 221 G N 5.834 114.533 108.800 -0.168 0.000 2.390 221 G HA2 0.502 4.593 3.960 0.219 0.000 0.270 221 G HA3 0.502 4.593 3.960 0.219 0.000 0.270 221 G C -0.578 174.183 174.900 -0.232 0.000 1.211 221 G CA -0.208 44.793 45.100 -0.165 0.000 0.842 221 G HN 0.375 nan 8.290 nan 0.000 0.519 222 V N 3.458 123.252 119.914 -0.200 0.000 2.443 222 V HA 0.527 4.779 4.120 0.219 0.000 0.293 222 V C -0.792 175.335 176.094 0.055 0.000 1.021 222 V CA -0.709 61.470 62.300 -0.201 0.000 0.848 222 V CB 1.623 33.051 31.823 -0.659 0.000 0.998 222 V HN 0.812 nan 8.190 nan 0.000 0.424 223 D N 2.642 123.197 120.400 0.259 0.000 2.717 223 D HA 0.350 5.121 4.640 0.219 0.000 0.223 223 D C 0.578 177.003 176.300 0.208 0.000 1.240 223 D CA -0.471 53.677 54.000 0.245 0.000 0.801 223 D CB 2.564 43.521 40.800 0.262 0.000 1.556 223 D HN 0.472 nan 8.370 nan 0.000 0.462 224 I N -0.226 120.416 120.570 0.120 0.000 3.251 224 I HA 0.171 4.472 4.170 0.219 0.000 0.277 224 I C 0.668 176.771 176.117 -0.023 0.000 1.268 224 I CA 0.115 61.459 61.300 0.074 0.000 1.449 224 I CB -0.098 37.947 38.000 0.075 0.000 1.083 224 I HN -0.027 nan 8.210 nan 0.000 0.464 225 N N 3.036 121.690 118.700 -0.077 0.000 2.527 225 N HA 0.092 4.963 4.740 0.219 0.000 0.236 225 N C 0.897 176.147 175.510 -0.434 0.000 0.999 225 N CA -0.368 52.583 53.050 -0.165 0.000 0.935 225 N CB 0.951 39.385 38.487 -0.089 0.000 1.132 225 N HN 0.409 nan 8.380 nan 0.000 0.511 226 K N 1.593 121.650 120.400 -0.572 0.000 2.442 226 K HA -0.049 4.402 4.320 0.219 0.000 0.198 226 K C -0.013 176.182 176.600 -0.675 0.000 1.042 226 K CA 0.854 56.481 56.287 -1.100 0.000 0.958 226 K CB 0.281 32.410 32.500 -0.618 0.000 0.766 226 K HN 0.205 nan 8.250 nan 0.000 0.474 227 D N 1.296 121.495 120.400 -0.336 0.000 2.309 227 D HA -0.070 4.701 4.640 0.219 0.000 0.212 227 D C 1.535 177.767 176.300 -0.113 0.000 0.968 227 D CA 0.614 54.516 54.000 -0.165 0.000 0.882 227 D CB 0.106 40.851 40.800 -0.091 0.000 0.918 227 D HN 0.207 nan 8.370 nan 0.000 0.503 228 R N -0.207 120.199 120.500 -0.158 0.000 2.275 228 R HA 0.030 4.501 4.340 0.219 0.000 0.199 228 R C 1.508 177.913 176.300 0.175 0.000 0.989 228 R CA 0.085 56.192 56.100 0.012 0.000 1.016 228 R CB -0.281 30.046 30.300 0.046 0.000 0.918 228 R HN 0.239 nan 8.270 nan 0.000 0.473 229 F N 1.225 121.189 119.950 0.023 0.000 2.146 229 F HA -0.041 4.617 4.527 0.218 0.000 0.298 229 F C 2.561 178.373 175.800 0.020 0.000 1.096 229 F CA 0.420 58.432 58.000 0.019 0.000 1.275 229 F CB -1.314 37.697 39.000 0.018 0.000 1.008 229 F HN 0.013 nan 8.300 nan 0.000 0.480 230 A N 0.233 123.177 122.820 0.207 0.000 1.873 230 A HA -0.301 4.151 4.320 0.219 0.000 0.218 230 A C 2.257 179.899 177.584 0.097 0.000 1.193 230 A CA 2.419 54.529 52.037 0.121 0.000 0.629 230 A CB -0.826 18.223 19.000 0.081 0.000 0.826 230 A HN 0.262 nan 8.150 nan 0.000 0.447 231 K N 0.030 120.486 120.400 0.094 0.000 2.148 231 K HA 0.086 4.537 4.320 0.219 0.000 0.204 231 K C 1.913 178.564 176.600 0.084 0.000 1.050 231 K CA 1.560 57.895 56.287 0.079 0.000 0.942 231 K CB -0.532 32.011 32.500 0.072 0.000 0.724 231 K HN 0.329 nan 8.250 nan 0.000 0.446 232 A N 0.991 123.875 122.820 0.105 0.000 1.902 232 A HA -0.166 4.285 4.320 0.219 0.000 0.217 232 A C 1.932 179.549 177.584 0.055 0.000 1.181 232 A CA 1.819 53.907 52.037 0.085 0.000 0.623 232 A CB -0.429 18.635 19.000 0.107 0.000 0.818 232 A HN 0.376 nan 8.150 nan 0.000 0.443 233 K N -0.280 120.153 120.400 0.055 0.000 2.097 233 K HA -0.121 4.330 4.320 0.219 0.000 0.205 233 K C 1.884 178.507 176.600 0.040 0.000 1.050 233 K CA 1.401 57.708 56.287 0.033 0.000 0.938 233 K CB -0.164 32.355 32.500 0.031 0.000 0.718 233 K HN 0.633 nan 8.250 nan 0.000 0.442 234 E N 0.547 120.777 120.200 0.050 0.000 2.118 234 E HA -0.172 4.309 4.350 0.219 0.000 0.195 234 E C 1.815 178.448 176.600 0.054 0.000 0.992 234 E CA 1.694 58.123 56.400 0.049 0.000 0.804 234 E CB -0.085 29.646 29.700 0.051 0.000 0.741 234 E HN 0.253 nan 8.360 nan 0.000 0.458 235 V N -3.505 116.446 119.914 0.061 0.000 3.649 235 V HA 0.421 4.672 4.120 0.219 0.000 0.275 235 V C 1.190 177.321 176.094 0.062 0.000 1.281 235 V CA 0.633 62.977 62.300 0.073 0.000 1.143 235 V CB 0.357 32.234 31.823 0.090 0.000 0.892 235 V HN 0.309 nan 8.190 nan 0.000 0.441 236 G N -0.669 108.158 108.800 0.044 0.000 2.559 236 G HA2 0.132 4.223 3.960 0.219 0.000 0.202 236 G HA3 0.132 4.223 3.960 0.219 0.000 0.202 236 G C 0.333 175.242 174.900 0.014 0.000 0.992 236 G CA -0.035 45.084 45.100 0.031 0.000 0.764 236 G HN 1.293 nan 8.290 nan 0.000 0.525 237 A N 0.932 123.756 122.820 0.006 0.000 2.440 237 A HA 0.617 5.068 4.320 0.219 0.000 0.251 237 A C 1.580 179.151 177.584 -0.021 0.000 1.089 237 A CA 1.383 53.410 52.037 -0.017 0.000 0.779 237 A CB 0.367 19.347 19.000 -0.034 0.000 1.022 237 A HN 1.181 nan 8.150 nan 0.000 0.492 238 T N -0.425 114.112 114.554 -0.028 0.000 3.057 238 T HA 0.269 4.751 4.350 0.219 0.000 0.254 238 T C 0.229 174.902 174.700 -0.045 0.000 1.094 238 T CA 0.874 62.960 62.100 -0.024 0.000 1.088 238 T CB -0.261 68.600 68.868 -0.012 0.000 0.934 238 T HN 0.766 nan 8.240 nan 0.000 0.497 239 E N -0.861 119.290 120.200 -0.081 0.000 2.375 239 E HA 0.591 5.072 4.350 0.219 0.000 0.280 239 E C -1.798 174.667 176.600 -0.225 0.000 0.972 239 E CA -1.003 55.323 56.400 -0.122 0.000 0.782 239 E CB 1.656 31.303 29.700 -0.090 0.000 1.229 239 E HN 0.098 nan 8.360 nan 0.000 0.439 240 C N 1.507 120.585 119.300 -0.369 0.000 2.563 240 C HA 0.794 5.386 4.460 0.219 0.000 0.314 240 C C -0.647 173.951 174.990 -0.654 0.000 1.199 240 C CA -0.643 57.942 59.018 -0.723 0.000 1.564 240 C CB 1.182 28.042 27.740 -1.467 0.000 2.173 240 C HN 0.578 nan 8.230 nan 0.000 0.485 241 V N 1.596 121.219 119.914 -0.485 0.000 2.709 241 V HA 0.664 4.915 4.120 0.219 0.000 0.308 241 V C -0.831 175.365 176.094 0.169 0.000 1.062 241 V CA -0.399 61.849 62.300 -0.088 0.000 0.901 241 V CB 1.860 33.672 31.823 -0.019 0.000 1.003 241 V HN 0.818 nan 8.190 nan 0.000 0.425 242 N N 5.049 123.994 118.700 0.408 0.000 2.457 242 N HA 0.518 5.390 4.740 0.219 0.000 0.250 242 N C -1.894 173.834 175.510 0.363 0.000 0.982 242 N CA -2.310 50.988 53.050 0.413 0.000 0.941 242 N CB 1.935 40.639 38.487 0.360 0.000 1.120 242 N HN 0.420 nan 8.380 nan 0.000 0.505 243 P HA -0.146 nan 4.420 nan 0.000 0.218 243 P C 0.604 178.065 177.300 0.268 0.000 1.146 243 P CA 1.384 64.644 63.100 0.267 0.000 0.813 243 P CB 0.290 32.097 31.700 0.180 0.000 0.778 244 Q N -1.009 118.905 119.800 0.189 0.000 2.437 244 Q HA -0.126 4.345 4.340 0.219 0.000 0.210 244 Q C 0.949 177.002 176.000 0.088 0.000 0.972 244 Q CA 0.823 56.700 55.803 0.122 0.000 0.903 244 Q CB -0.464 28.323 28.738 0.081 0.000 0.967 244 Q HN 0.335 nan 8.270 nan 0.000 0.486 245 D N -0.700 119.752 120.400 0.087 0.000 2.323 245 D HA -0.009 4.763 4.640 0.219 0.000 0.209 245 D C -0.462 175.670 176.300 -0.280 0.000 0.973 245 D CA 0.679 54.604 54.000 -0.125 0.000 0.874 245 D CB 0.251 40.897 40.800 -0.256 0.000 0.930 245 D HN 0.163 nan 8.370 nan 0.000 0.521 246 Y N 0.067 120.390 120.300 0.039 0.000 2.409 246 Y HA 0.318 5.001 4.550 0.222 0.000 0.339 246 Y C 1.497 177.414 175.900 0.028 0.000 1.033 246 Y CA -0.776 57.342 58.100 0.031 0.000 1.094 246 Y CB 1.688 40.167 38.460 0.032 0.000 1.210 246 Y HN -0.411 nan 8.280 nan 0.000 0.456 247 K N 1.304 121.803 120.400 0.165 0.000 2.243 247 K HA 0.001 4.452 4.320 0.219 0.000 0.201 247 K C 0.065 176.729 176.600 0.107 0.000 1.051 247 K CA 0.666 57.016 56.287 0.104 0.000 0.970 247 K CB 0.224 32.763 32.500 0.065 0.000 0.755 247 K HN 0.597 nan 8.250 nan 0.000 0.465 248 K N 1.413 121.894 120.400 0.136 0.000 2.106 248 K HA 0.343 4.794 4.320 0.219 0.000 0.246 248 K C -2.805 173.833 176.600 0.064 0.000 0.987 248 K CA -2.256 54.078 56.287 0.080 0.000 0.904 248 K CB 0.418 32.951 32.500 0.056 0.000 1.071 248 K HN -0.302 nan 8.250 nan 0.000 0.453 249 P HA 0.002 nan 4.420 nan 0.000 0.269 249 P C 0.442 177.735 177.300 -0.011 0.000 1.209 249 P CA -0.341 62.772 63.100 0.021 0.000 0.776 249 P CB 0.365 32.069 31.700 0.008 0.000 0.876 250 I N 1.873 122.446 120.570 0.006 0.000 2.567 250 I HA -0.234 4.068 4.170 0.219 0.000 0.257 250 I C 2.149 178.259 176.117 -0.011 0.000 1.184 250 I CA 1.443 62.721 61.300 -0.036 0.000 1.451 250 I CB -0.688 37.352 38.000 0.066 0.000 1.089 250 I HN 0.385 nan 8.210 nan 0.000 0.441 251 Q N 0.406 120.216 119.800 0.016 0.000 2.167 251 Q HA -0.213 4.258 4.340 0.219 0.000 0.202 251 Q C 1.594 177.573 176.000 -0.036 0.000 0.970 251 Q CA 1.677 57.483 55.803 0.006 0.000 0.855 251 Q CB -0.658 28.062 28.738 -0.030 0.000 0.911 251 Q HN 0.612 nan 8.270 nan 0.000 0.438 252 E N 0.967 121.139 120.200 -0.047 0.000 2.047 252 E HA -0.092 4.389 4.350 0.219 0.000 0.191 252 E C 2.346 178.901 176.600 -0.074 0.000 0.987 252 E CA 1.302 57.671 56.400 -0.052 0.000 0.799 252 E CB -0.114 29.564 29.700 -0.035 0.000 0.752 252 E HN 0.148 nan 8.360 nan 0.000 0.449 253 V N 1.977 121.814 119.914 -0.128 0.000 2.282 253 V HA -0.281 3.970 4.120 0.219 0.000 0.249 253 V C 2.381 178.379 176.094 -0.159 0.000 1.057 253 V CA 1.690 63.865 62.300 -0.209 0.000 1.032 253 V CB -0.543 30.970 31.823 -0.516 0.000 0.645 253 V HN 0.244 nan 8.190 nan 0.000 0.447 254 L N -0.662 120.485 121.223 -0.128 0.000 2.156 254 L HA -0.125 4.346 4.340 0.219 0.000 0.208 254 L C 2.604 179.440 176.870 -0.056 0.000 1.095 254 L CA 1.651 56.440 54.840 -0.084 0.000 0.770 254 L CB -0.876 41.163 42.059 -0.034 0.000 0.914 254 L HN 0.325 nan 8.230 nan 0.000 0.439 255 T N -0.738 113.783 114.554 -0.055 0.000 2.788 255 T HA -0.165 4.316 4.350 0.219 0.000 0.268 255 T C 1.763 176.435 174.700 -0.048 0.000 1.044 255 T CA 1.209 63.276 62.100 -0.055 0.000 1.139 255 T CB -0.072 68.758 68.868 -0.063 0.000 0.867 255 T HN 0.372 nan 8.240 nan 0.000 0.454 256 E N 0.683 120.855 120.200 -0.047 0.000 2.072 256 E HA -0.016 4.465 4.350 0.219 0.000 0.190 256 E C 2.243 178.827 176.600 -0.027 0.000 0.982 256 E CA 0.892 57.273 56.400 -0.033 0.000 0.803 256 E CB -0.196 29.488 29.700 -0.026 0.000 0.755 256 E HN 0.509 nan 8.360 nan 0.000 0.453 257 M N 0.638 120.216 119.600 -0.036 0.000 2.213 257 M HA -0.123 4.489 4.480 0.219 0.000 0.263 257 M C 2.171 178.459 176.300 -0.019 0.000 1.062 257 M CA 1.438 56.721 55.300 -0.028 0.000 1.105 257 M CB -0.116 32.457 32.600 -0.044 0.000 1.385 257 M HN 0.017 nan 8.290 nan 0.000 0.417 258 S N -1.079 114.608 115.700 -0.021 0.000 2.577 258 S HA 0.131 4.732 4.470 0.219 0.000 0.219 258 S C 0.368 174.963 174.600 -0.007 0.000 0.962 258 S CA -0.436 57.758 58.200 -0.010 0.000 0.921 258 S CB -0.305 62.887 63.200 -0.013 0.000 0.789 258 S HN 0.493 nan 8.310 nan 0.000 0.497 259 N N 1.497 120.189 118.700 -0.013 0.000 2.738 259 N HA -0.167 4.705 4.740 0.219 0.000 0.249 259 N C 0.683 176.181 175.510 -0.019 0.000 1.047 259 N CA 0.959 54.002 53.050 -0.011 0.000 0.707 259 N CB -1.664 36.823 38.487 0.000 0.000 0.937 259 N HN 1.007 nan 8.380 nan 0.000 0.545 260 G N -1.925 106.852 108.800 -0.038 0.000 2.227 260 G HA2 0.326 4.417 3.960 0.219 0.000 0.168 260 G HA3 0.326 4.417 3.960 0.219 0.000 0.168 260 G C 0.293 175.133 174.900 -0.099 0.000 1.006 260 G CA 0.374 45.436 45.100 -0.064 0.000 0.684 260 G HN 1.469 nan 8.290 nan 0.000 0.489 261 G N -1.794 106.956 108.800 -0.083 0.000 2.528 261 G HA2 0.500 4.591 3.960 0.219 0.000 0.681 261 G HA3 0.500 4.591 3.960 0.219 0.000 0.681 261 G C -0.043 174.809 174.900 -0.080 0.000 1.340 261 G CA 0.162 45.199 45.100 -0.105 0.000 0.855 261 G HN 1.899 nan 8.290 nan 0.000 0.649 262 V N -0.736 119.141 119.914 -0.062 0.000 2.953 262 V HA 0.604 4.855 4.120 0.219 0.000 0.304 262 V C 1.111 177.161 176.094 -0.073 0.000 1.073 262 V CA 0.612 62.899 62.300 -0.022 0.000 1.064 262 V CB 1.625 33.464 31.823 0.028 0.000 1.047 262 V HN 0.714 nan 8.190 nan 0.000 0.478 263 D N 1.284 121.650 120.400 -0.056 0.000 2.149 263 D HA 0.049 4.821 4.640 0.219 0.000 0.201 263 D C -0.068 175.788 176.300 -0.741 0.000 0.972 263 D CA 1.979 55.793 54.000 -0.310 0.000 0.835 263 D CB 0.060 40.709 40.800 -0.252 0.000 0.966 263 D HN 0.581 nan 8.370 nan 0.000 0.476 264 F N 0.034 119.994 119.950 0.016 0.000 2.557 264 F HA 0.229 4.881 4.527 0.207 0.000 0.316 264 F C 0.065 175.786 175.800 -0.132 0.000 1.141 264 F CA -1.000 56.941 58.000 -0.098 0.000 0.922 264 F CB 1.973 40.964 39.000 -0.014 0.000 1.194 264 F HN -0.317 nan 8.300 nan 0.000 0.443 265 S N 1.618 117.230 115.700 -0.147 0.000 2.607 265 S HA 0.890 5.491 4.470 0.219 0.000 0.303 265 S C -1.311 173.071 174.600 -0.363 0.000 1.086 265 S CA -0.712 57.467 58.200 -0.035 0.000 0.995 265 S CB 1.926 65.182 63.200 0.093 0.000 1.084 265 S HN 0.326 nan 8.310 nan 0.000 0.507 266 F N 0.233 120.340 119.950 0.261 0.000 2.585 266 F HA 0.444 5.117 4.527 0.243 0.000 0.319 266 F C 0.048 175.995 175.800 0.245 0.000 1.165 266 F CA -0.604 57.517 58.000 0.202 0.000 0.949 266 F CB 1.930 41.018 39.000 0.147 0.000 1.218 266 F HN 0.595 nan 8.300 nan 0.000 0.453 267 E N 3.042 123.413 120.200 0.284 0.000 2.115 267 E HA 0.448 4.930 4.350 0.219 0.000 0.282 267 E C -0.793 175.935 176.600 0.214 0.000 0.987 267 E CA -0.129 56.395 56.400 0.205 0.000 0.797 267 E CB 1.652 31.398 29.700 0.078 0.000 1.086 267 E HN 0.515 nan 8.360 nan 0.000 0.397 268 V N 6.545 126.595 119.914 0.227 0.000 2.771 268 V HA 0.219 4.470 4.120 0.219 0.000 0.355 268 V C 0.738 176.921 176.094 0.148 0.000 1.289 268 V CA -0.098 62.306 62.300 0.172 0.000 1.231 268 V CB -0.374 31.546 31.823 0.161 0.000 1.396 268 V HN 0.619 nan 8.190 nan 0.000 0.628 269 I N 0.383 121.036 120.570 0.137 0.000 3.739 269 I HA 0.564 4.865 4.170 0.219 0.000 0.272 269 I C 1.583 177.752 176.117 0.088 0.000 1.167 269 I CA 0.737 62.107 61.300 0.117 0.000 1.386 269 I CB 0.671 38.751 38.000 0.134 0.000 1.490 269 I HN 0.450 nan 8.210 nan 0.000 0.452 270 G N 2.514 111.359 108.800 0.075 0.000 2.237 270 G HA2 -0.128 3.963 3.960 0.219 0.000 0.153 270 G HA3 -0.128 3.963 3.960 0.219 0.000 0.153 270 G C -0.213 174.714 174.900 0.045 0.000 1.039 270 G CA -0.641 44.491 45.100 0.053 0.000 0.719 270 G HN 0.218 nan 8.290 nan 0.000 0.491 271 R N -0.712 119.816 120.500 0.047 0.000 2.670 271 R HA 0.667 5.138 4.340 0.219 0.000 0.289 271 R C 1.477 177.795 176.300 0.031 0.000 0.965 271 R CA -0.971 55.152 56.100 0.039 0.000 0.899 271 R CB 1.341 31.669 30.300 0.047 0.000 1.173 271 R HN 0.085 nan 8.270 nan 0.000 0.456 272 L N 1.381 122.620 121.223 0.028 0.000 2.056 272 L HA -0.202 4.269 4.340 0.219 0.000 0.207 272 L C 1.839 178.727 176.870 0.031 0.000 1.078 272 L CA 1.364 56.223 54.840 0.031 0.000 0.749 272 L CB -0.392 41.683 42.059 0.027 0.000 0.901 272 L HN 0.758 nan 8.230 nan 0.000 0.433 273 D N -0.572 119.840 120.400 0.019 0.000 2.117 273 D HA -0.202 4.570 4.640 0.219 0.000 0.197 273 D C 1.903 178.185 176.300 -0.030 0.000 0.987 273 D CA 1.988 55.990 54.000 0.004 0.000 0.829 273 D CB -0.893 39.914 40.800 0.012 0.000 0.961 273 D HN 0.368 nan 8.370 nan 0.000 0.460 274 T N -1.958 112.576 114.554 -0.033 0.000 2.995 274 T HA -0.004 4.477 4.350 0.219 0.000 0.269 274 T C 2.197 176.778 174.700 -0.198 0.000 1.091 274 T CA 0.737 62.760 62.100 -0.128 0.000 1.128 274 T CB -0.415 68.424 68.868 -0.048 0.000 0.891 274 T HN 0.087 nan 8.240 nan 0.000 0.492 275 M N 0.880 120.452 119.600 -0.047 0.000 2.132 275 M HA -0.022 4.589 4.480 0.219 0.000 0.263 275 M C 2.426 178.747 176.300 0.036 0.000 1.065 275 M CA 1.260 56.596 55.300 0.060 0.000 1.122 275 M CB -0.478 32.228 32.600 0.176 0.000 1.365 275 M HN 0.137 nan 8.290 nan 0.000 0.411 276 V N -0.470 119.442 119.914 -0.003 0.000 2.427 276 V HA -0.206 4.045 4.120 0.219 0.000 0.248 276 V C 2.272 178.236 176.094 -0.217 0.000 1.051 276 V CA 1.984 64.217 62.300 -0.112 0.000 1.048 276 V CB -0.967 30.823 31.823 -0.054 0.000 0.666 276 V HN 0.488 nan 8.190 nan 0.000 0.456 277 T N 0.460 114.883 114.554 -0.217 0.000 2.746 277 T HA -0.128 4.353 4.350 0.219 0.000 0.267 277 T C 2.074 176.550 174.700 -0.373 0.000 1.039 277 T CA 1.665 63.615 62.100 -0.250 0.000 1.142 277 T CB -0.342 68.394 68.868 -0.220 0.000 0.866 277 T HN 0.564 nan 8.240 nan 0.000 0.444 278 A N 1.071 123.524 122.820 -0.612 0.000 1.930 278 A HA 0.017 4.468 4.320 0.219 0.000 0.217 278 A C 2.218 179.611 177.584 -0.318 0.000 1.175 278 A CA 1.230 52.891 52.037 -0.627 0.000 0.627 278 A CB -0.696 17.881 19.000 -0.705 0.000 0.815 278 A HN 0.437 nan 8.150 nan 0.000 0.443 279 L N -0.102 120.889 121.223 -0.387 0.000 2.056 279 L HA -0.068 4.403 4.340 0.219 0.000 0.207 279 L C 2.378 179.009 176.870 -0.398 0.000 1.078 279 L CA 2.609 57.126 54.840 -0.539 0.000 0.749 279 L CB -0.634 40.783 42.059 -1.071 0.000 0.901 279 L HN 0.246 nan 8.230 nan 0.000 0.433 280 S N -0.805 114.697 115.700 -0.330 0.000 2.399 280 S HA -0.213 4.389 4.470 0.219 0.000 0.231 280 S C 2.059 176.557 174.600 -0.171 0.000 1.022 280 S CA 1.295 59.354 58.200 -0.235 0.000 0.983 280 S CB -1.015 62.076 63.200 -0.183 0.000 0.803 280 S HN 0.833 nan 8.310 nan 0.000 0.480 281 C N 1.662 120.886 119.300 -0.127 0.000 2.562 281 C HA 0.323 4.915 4.460 0.219 0.000 0.266 281 C C 1.548 176.491 174.990 -0.080 0.000 1.382 281 C CA -1.329 57.657 59.018 -0.054 0.000 1.742 281 C CB -2.422 25.366 27.740 0.080 0.000 1.812 281 C HN 0.676 nan 8.230 nan 0.000 0.559 282 C N 0.843 120.060 119.300 -0.139 0.000 2.534 282 C HA 0.438 5.030 4.460 0.219 0.000 0.385 282 C C 0.581 175.432 174.990 -0.231 0.000 1.264 282 C CA -0.610 58.305 59.018 -0.172 0.000 2.342 282 C CB 0.184 27.807 27.740 -0.194 0.000 2.564 282 C HN 0.669 nan 8.230 nan 0.000 0.603 283 Q N 1.849 121.470 119.800 -0.298 0.000 2.286 283 Q HA 0.004 4.475 4.340 0.219 0.000 0.290 283 Q C 1.379 177.121 176.000 -0.430 0.000 1.049 283 Q CA 0.997 56.542 55.803 -0.430 0.000 0.923 283 Q CB 0.745 29.037 28.738 -0.744 0.000 1.183 283 Q HN 1.026 nan 8.270 nan 0.000 0.383 284 E N 3.102 123.096 120.200 -0.342 0.000 2.268 284 E HA -0.150 4.332 4.350 0.219 0.000 0.195 284 E C 0.967 177.419 176.600 -0.247 0.000 0.995 284 E CA 1.203 57.449 56.400 -0.258 0.000 0.836 284 E CB 0.011 29.596 29.700 -0.191 0.000 0.763 284 E HN 0.574 nan 8.360 nan 0.000 0.491 285 A N 0.522 123.146 122.820 -0.326 0.000 1.997 285 A HA 0.049 4.500 4.320 0.219 0.000 0.212 285 A C 1.215 178.726 177.584 -0.122 0.000 1.178 285 A CA 0.709 52.623 52.037 -0.204 0.000 0.698 285 A CB -0.204 18.714 19.000 -0.137 0.000 0.842 285 A HN 0.549 nan 8.150 nan 0.000 0.458 286 Y N -3.075 117.159 120.300 -0.110 0.000 2.666 286 Y HA 0.511 5.189 4.550 0.213 0.000 0.260 286 Y C 0.712 176.495 175.900 -0.195 0.000 1.089 286 Y CA -1.210 56.814 58.100 -0.127 0.000 1.246 286 Y CB -0.881 37.511 38.460 -0.113 0.000 1.353 286 Y HN 0.090 nan 8.280 nan 0.000 0.558 287 G N 1.468 110.123 108.800 -0.241 0.000 2.554 287 G HA2 0.434 4.525 3.960 0.219 0.000 0.238 287 G HA3 0.434 4.525 3.960 0.219 0.000 0.238 287 G C -0.927 173.852 174.900 -0.201 0.000 1.259 287 G CA -0.015 44.937 45.100 -0.247 0.000 0.843 287 G HN 0.124 nan 8.290 nan 0.000 0.582 288 V N 0.497 120.258 119.914 -0.254 0.000 2.588 288 V HA 0.608 4.860 4.120 0.219 0.000 0.304 288 V C 0.038 176.057 176.094 -0.125 0.000 1.042 288 V CA -0.747 61.481 62.300 -0.120 0.000 0.877 288 V CB 1.842 33.669 31.823 0.006 0.000 0.996 288 V HN 0.809 nan 8.190 nan 0.000 0.425 289 S N 3.255 118.911 115.700 -0.074 0.000 2.502 289 S HA 0.793 5.394 4.470 0.219 0.000 0.304 289 S C -0.992 173.647 174.600 0.065 0.000 1.097 289 S CA -0.439 57.717 58.200 -0.073 0.000 1.045 289 S CB 1.593 64.726 63.200 -0.111 0.000 1.019 289 S HN 0.490 nan 8.310 nan 0.000 0.481 290 V N 6.180 126.049 119.914 -0.075 0.000 2.448 290 V HA 0.499 4.750 4.120 0.219 0.000 0.295 290 V C -0.275 175.876 176.094 0.096 0.000 1.025 290 V CA -0.673 61.634 62.300 0.011 0.000 0.859 290 V CB 1.499 33.312 31.823 -0.016 0.000 0.988 290 V HN 0.830 nan 8.190 nan 0.000 0.431 291 I N 4.799 125.402 120.570 0.055 0.000 2.325 291 I HA 0.239 4.540 4.170 0.219 0.000 0.291 291 I C 0.717 176.857 176.117 0.039 0.000 1.019 291 I CA 0.072 61.393 61.300 0.035 0.000 1.302 291 I CB 1.537 39.482 38.000 -0.092 0.000 1.401 291 I HN 0.428 nan 8.210 nan 0.000 0.485 292 V N 5.133 125.101 119.914 0.089 0.000 3.151 292 V HA 0.177 4.429 4.120 0.219 0.000 0.241 292 V C 1.307 177.442 176.094 0.068 0.000 1.173 292 V CA 0.256 62.608 62.300 0.087 0.000 1.154 292 V CB -0.002 31.898 31.823 0.128 0.000 0.898 292 V HN 0.828 nan 8.190 nan 0.000 0.473 293 G N 0.629 109.475 108.800 0.075 0.000 2.544 293 G HA2 0.377 4.468 3.960 0.219 0.000 0.242 293 G HA3 0.377 4.468 3.960 0.219 0.000 0.242 293 G C -0.568 174.352 174.900 0.033 0.000 1.247 293 G CA 0.011 45.150 45.100 0.065 0.000 0.840 293 G HN 0.097 nan 8.290 nan 0.000 0.578 294 V N 4.757 124.690 119.914 0.032 0.000 2.383 294 V HA 0.280 4.531 4.120 0.219 0.000 0.275 294 V C -1.466 174.637 176.094 0.014 0.000 1.036 294 V CA -1.220 61.087 62.300 0.012 0.000 0.889 294 V CB 1.434 33.265 31.823 0.014 0.000 0.985 294 V HN 0.684 nan 8.190 nan 0.000 0.459 295 P HA 0.327 nan 4.420 nan 0.000 0.274 295 P C -2.775 174.529 177.300 0.006 0.000 1.246 295 P CA -1.819 61.282 63.100 0.001 0.000 0.795 295 P CB 0.043 31.732 31.700 -0.018 0.000 1.006 296 P HA 0.114 nan 4.420 nan 0.000 0.271 296 P C -0.327 176.976 177.300 0.005 0.000 1.218 296 P CA 0.136 63.243 63.100 0.011 0.000 0.780 296 P CB -0.006 31.702 31.700 0.012 0.000 0.901 297 D N 1.313 121.717 120.400 0.007 0.000 2.488 297 D HA 0.018 4.789 4.640 0.219 0.000 0.238 297 D C 0.168 176.469 176.300 0.002 0.000 1.138 297 D CA 0.930 54.933 54.000 0.005 0.000 0.873 297 D CB -0.042 40.762 40.800 0.007 0.000 1.183 297 D HN 0.312 nan 8.370 nan 0.000 0.458 298 S N 0.506 116.206 115.700 -0.001 0.000 3.270 298 S HA -0.255 4.346 4.470 0.219 0.000 0.293 298 S C -0.184 174.414 174.600 -0.003 0.000 1.278 298 S CA 0.651 58.850 58.200 -0.002 0.000 1.038 298 S CB -1.336 61.864 63.200 0.001 0.000 1.218 298 S HN 0.711 nan 8.310 nan 0.000 0.659 299 Q N 0.843 120.641 119.800 -0.003 0.000 2.241 299 Q HA 0.406 4.877 4.340 0.219 0.000 0.254 299 Q C 0.034 176.031 176.000 -0.005 0.000 0.917 299 Q CA -0.269 55.533 55.803 -0.001 0.000 0.919 299 Q CB 0.885 29.625 28.738 0.003 0.000 1.237 299 Q HN 0.432 nan 8.270 nan 0.000 0.434 300 N N 1.598 120.298 118.700 -0.001 0.000 2.492 300 N HA 0.367 5.238 4.740 0.219 0.000 0.289 300 N C -0.775 174.740 175.510 0.009 0.000 1.133 300 N CA -0.536 52.513 53.050 -0.002 0.000 0.961 300 N CB 0.931 39.419 38.487 0.001 0.000 1.186 300 N HN 0.294 nan 8.380 nan 0.000 0.493 301 L N -0.794 120.440 121.223 0.017 0.000 2.387 301 L HA 0.662 5.133 4.340 0.219 0.000 0.266 301 L C 0.194 177.093 176.870 0.048 0.000 1.059 301 L CA -0.538 54.327 54.840 0.041 0.000 0.801 301 L CB 1.206 43.308 42.059 0.072 0.000 1.223 301 L HN 0.273 nan 8.230 nan 0.000 0.456 302 S N 1.495 117.223 115.700 0.047 0.000 2.473 302 S HA 0.903 5.504 4.470 0.219 0.000 0.307 302 S C -0.567 174.059 174.600 0.044 0.000 1.094 302 S CA -0.623 57.601 58.200 0.039 0.000 1.070 302 S CB 0.600 63.813 63.200 0.021 0.000 1.019 302 S HN 0.843 nan 8.310 nan 0.000 0.480 303 M N 3.093 122.720 119.600 0.045 0.000 2.622 303 M HA 0.594 5.206 4.480 0.219 0.000 0.276 303 M C -1.177 175.122 176.300 -0.002 0.000 1.265 303 M CA -0.809 54.502 55.300 0.017 0.000 0.850 303 M CB 1.056 33.680 32.600 0.039 0.000 1.720 303 M HN 0.387 nan 8.290 nan 0.000 0.465 304 N N 2.143 120.819 118.700 -0.040 0.000 2.414 304 N HA 0.431 5.303 4.740 0.219 0.000 0.256 304 N C -2.059 173.423 175.510 -0.047 0.000 1.029 304 N CA -1.877 51.149 53.050 -0.040 0.000 0.948 304 N CB 1.353 39.809 38.487 -0.052 0.000 1.102 304 N HN 0.591 nan 8.380 nan 0.000 0.496 305 P HA -0.092 nan 4.420 nan 0.000 0.228 305 P C 1.375 178.653 177.300 -0.038 0.000 1.151 305 P CA 0.595 63.685 63.100 -0.016 0.000 0.770 305 P CB 0.317 32.020 31.700 0.005 0.000 0.786 306 M N -0.752 118.820 119.600 -0.047 0.000 2.358 306 M HA -0.060 4.551 4.480 0.219 0.000 0.264 306 M C 2.138 178.388 176.300 -0.083 0.000 1.064 306 M CA 0.992 56.258 55.300 -0.056 0.000 1.093 306 M CB -1.268 31.302 32.600 -0.051 0.000 1.401 306 M HN 0.035 nan 8.290 nan 0.000 0.440 307 L N -0.572 120.585 121.223 -0.111 0.000 2.079 307 L HA -0.245 4.226 4.340 0.219 0.000 0.210 307 L C 2.276 179.051 176.870 -0.159 0.000 1.081 307 L CA 1.134 55.876 54.840 -0.163 0.000 0.752 307 L CB -0.542 41.373 42.059 -0.240 0.000 0.896 307 L HN 0.302 nan 8.230 nan 0.000 0.433 308 L N -1.433 119.721 121.223 -0.114 0.000 2.127 308 L HA -0.150 4.321 4.340 0.219 0.000 0.203 308 L C 2.431 179.270 176.870 -0.053 0.000 1.080 308 L CA 0.273 55.069 54.840 -0.074 0.000 0.768 308 L CB -0.309 41.742 42.059 -0.013 0.000 0.924 308 L HN 0.177 nan 8.230 nan 0.000 0.444 309 L N 0.315 121.511 121.223 -0.045 0.000 2.081 309 L HA -0.235 4.237 4.340 0.219 0.000 0.212 309 L C 2.743 179.588 176.870 -0.043 0.000 1.080 309 L CA 2.084 56.903 54.840 -0.035 0.000 0.754 309 L CB -0.441 41.600 42.059 -0.030 0.000 0.893 309 L HN 0.342 nan 8.230 nan 0.000 0.433 310 S N -1.755 113.908 115.700 -0.062 0.000 2.447 310 S HA 0.138 4.739 4.470 0.219 0.000 0.233 310 S C 1.576 176.136 174.600 -0.067 0.000 1.006 310 S CA 0.717 58.877 58.200 -0.068 0.000 0.957 310 S CB -0.091 63.054 63.200 -0.091 0.000 0.773 310 S HN 0.650 nan 8.310 nan 0.000 0.507 311 G N 0.425 109.185 108.800 -0.066 0.000 2.935 311 G HA2 -0.074 4.018 3.960 0.219 0.000 0.213 311 G HA3 -0.074 4.018 3.960 0.219 0.000 0.213 311 G C 0.086 174.949 174.900 -0.062 0.000 0.984 311 G CA -0.727 44.342 45.100 -0.052 0.000 0.790 311 G HN 0.401 nan 8.290 nan 0.000 0.538 312 R N 0.917 121.356 120.500 -0.101 0.000 2.734 312 R HA 0.475 4.947 4.340 0.219 0.000 0.266 312 R C -0.400 175.867 176.300 -0.054 0.000 1.044 312 R CA 0.811 56.840 56.100 -0.118 0.000 1.128 312 R CB 0.362 30.549 30.300 -0.188 0.000 1.010 312 R HN 0.134 nan 8.270 nan 0.000 0.461 313 T N 1.754 116.289 114.554 -0.031 0.000 2.829 313 T HA 0.267 4.748 4.350 0.219 0.000 0.280 313 T C -1.331 173.437 174.700 0.113 0.000 0.999 313 T CA -0.481 61.645 62.100 0.044 0.000 0.983 313 T CB 0.965 69.857 68.868 0.040 0.000 0.968 313 T HN 0.399 nan 8.240 nan 0.000 0.446 314 W N 5.182 126.447 121.300 -0.058 0.000 2.600 314 W HA 0.604 5.240 4.660 -0.041 0.000 0.325 314 W C -0.759 175.727 176.519 -0.055 0.000 1.034 314 W CA -1.670 55.636 57.345 -0.067 0.000 1.226 314 W CB 0.992 30.412 29.460 -0.066 0.000 1.379 314 W HN 0.721 nan 8.180 nan 0.000 0.466 315 K N 3.686 124.160 120.400 0.123 0.000 2.533 315 K HA 0.946 5.397 4.320 0.219 0.000 0.272 315 K C -0.433 176.098 176.600 -0.116 0.000 0.985 315 K CA -1.091 55.165 56.287 -0.051 0.000 0.876 315 K CB 1.879 34.376 32.500 -0.005 0.000 1.452 315 K HN 0.484 nan 8.250 nan 0.000 0.439 316 G N -0.432 108.279 108.800 -0.149 0.000 2.714 316 G HA2 0.837 4.928 3.960 0.219 0.000 0.292 316 G HA3 0.837 4.928 3.960 0.219 0.000 0.292 316 G C -1.601 173.237 174.900 -0.104 0.000 1.308 316 G CA -0.773 44.247 45.100 -0.134 0.000 0.964 316 G HN 0.798 nan 8.290 nan 0.000 0.484 317 A N -0.403 122.366 122.820 -0.085 0.000 2.605 317 A HA 0.641 5.092 4.320 0.219 0.000 0.294 317 A C -1.514 176.041 177.584 -0.048 0.000 1.062 317 A CA -0.514 51.475 52.037 -0.080 0.000 0.682 317 A CB 1.327 20.293 19.000 -0.057 0.000 1.278 317 A HN 0.593 nan 8.150 nan 0.000 0.410 318 I N 1.547 122.091 120.570 -0.043 0.000 2.392 318 I HA 0.420 4.721 4.170 0.219 0.000 0.295 318 I C 0.509 176.763 176.117 0.228 0.000 0.985 318 I CA -0.170 61.180 61.300 0.083 0.000 1.221 318 I CB 0.807 38.810 38.000 0.006 0.000 1.366 318 I HN 0.940 nan 8.210 nan 0.000 0.467 319 F N 5.923 125.961 119.950 0.147 0.000 3.074 319 F HA -0.249 4.408 4.527 0.217 0.000 0.287 319 F C 1.223 177.091 175.800 0.113 0.000 0.932 319 F CA 0.909 58.995 58.000 0.143 0.000 0.995 319 F CB -1.226 37.723 39.000 -0.084 0.000 0.966 319 F HN 0.892 nan 8.300 nan 0.000 0.721 320 G N 0.036 108.808 108.800 -0.047 0.000 2.187 320 G HA2 0.077 4.169 3.960 0.219 0.000 0.261 320 G HA3 0.077 4.169 3.960 0.219 0.000 0.261 320 G C 2.234 176.888 174.900 -0.410 0.000 1.000 320 G CA 1.169 46.117 45.100 -0.255 0.000 0.718 320 G HN 2.360 nan 8.290 nan 0.000 0.519 321 G N -1.927 106.757 108.800 -0.193 0.000 2.196 321 G HA2 -0.245 3.846 3.960 0.219 0.000 0.268 321 G HA3 -0.245 3.846 3.960 0.219 0.000 0.268 321 G C 0.387 175.201 174.900 -0.144 0.000 0.975 321 G CA 0.584 45.587 45.100 -0.163 0.000 0.648 321 G HN 1.215 nan 8.290 nan 0.000 0.538 322 F N 1.404 121.332 119.950 -0.037 0.000 2.495 322 F HA 0.375 5.040 4.527 0.228 0.000 0.365 322 F C 1.346 177.227 175.800 0.135 0.000 1.090 322 F CA -0.208 57.792 58.000 -0.000 0.000 1.235 322 F CB 0.728 39.648 39.000 -0.133 0.000 1.119 322 F HN -0.072 nan 8.300 nan 0.000 0.562 323 K N 2.382 122.965 120.400 0.306 0.000 2.395 323 K HA 0.009 4.460 4.320 0.219 0.000 0.283 323 K C 1.228 177.974 176.600 0.244 0.000 1.068 323 K CA 0.215 56.634 56.287 0.220 0.000 1.039 323 K CB 0.479 33.071 32.500 0.153 0.000 0.924 323 K HN 0.809 nan 8.250 nan 0.000 0.468 324 S N 3.413 119.240 115.700 0.213 0.000 2.356 324 S HA -0.219 4.382 4.470 0.219 0.000 0.223 324 S C 1.870 176.539 174.600 0.114 0.000 1.032 324 S CA 0.958 59.284 58.200 0.210 0.000 1.005 324 S CB -0.048 63.118 63.200 -0.057 0.000 0.867 324 S HN 0.625 nan 8.310 nan 0.000 0.449 325 K N 0.919 121.351 120.400 0.053 0.000 2.155 325 K HA -0.064 4.387 4.320 0.219 0.000 0.203 325 K C 1.448 178.077 176.600 0.047 0.000 1.052 325 K CA 1.367 57.674 56.287 0.033 0.000 0.948 325 K CB -0.143 32.365 32.500 0.013 0.000 0.728 325 K HN 0.310 nan 8.250 nan 0.000 0.448 326 D N -0.279 120.159 120.400 0.063 0.000 2.117 326 D HA -0.080 4.692 4.640 0.219 0.000 0.198 326 D C 1.745 178.079 176.300 0.057 0.000 0.982 326 D CA 1.261 55.299 54.000 0.062 0.000 0.828 326 D CB 0.030 40.877 40.800 0.078 0.000 0.967 326 D HN 0.113 nan 8.370 nan 0.000 0.464 327 S N -0.182 115.557 115.700 0.065 0.000 2.439 327 S HA 0.004 4.605 4.470 0.219 0.000 0.224 327 S C 2.320 176.877 174.600 -0.071 0.000 1.029 327 S CA -0.045 58.141 58.200 -0.024 0.000 0.946 327 S CB 0.104 63.234 63.200 -0.116 0.000 0.797 327 S HN 0.029 nan 8.310 nan 0.000 0.504 328 V N 3.251 123.174 119.914 0.014 0.000 2.282 328 V HA -0.140 4.111 4.120 0.219 0.000 0.249 328 V C -0.750 175.360 176.094 0.027 0.000 1.057 328 V CA 1.984 64.306 62.300 0.037 0.000 1.032 328 V CB -1.631 30.255 31.823 0.104 0.000 0.645 328 V HN 0.338 nan 8.190 nan 0.000 0.447 329 P HA -0.112 nan 4.420 nan 0.000 0.217 329 P C 1.568 178.888 177.300 0.033 0.000 1.150 329 P CA 1.309 64.427 63.100 0.031 0.000 0.832 329 P CB -0.041 31.675 31.700 0.027 0.000 0.787 330 K N -0.552 119.862 120.400 0.025 0.000 2.057 330 K HA -0.056 4.395 4.320 0.219 0.000 0.206 330 K C 2.068 178.702 176.600 0.057 0.000 1.050 330 K CA 1.109 57.417 56.287 0.034 0.000 0.935 330 K CB -0.721 31.798 32.500 0.031 0.000 0.715 330 K HN 0.159 nan 8.250 nan 0.000 0.439 331 L N 0.635 121.878 121.223 0.033 0.000 2.056 331 L HA -0.183 4.288 4.340 0.219 0.000 0.207 331 L C 2.368 179.375 176.870 0.228 0.000 1.078 331 L CA 0.841 55.759 54.840 0.131 0.000 0.749 331 L CB -0.471 41.581 42.059 -0.012 0.000 0.901 331 L HN -0.022 nan 8.230 nan 0.000 0.433 332 V N 0.179 120.172 119.914 0.132 0.000 2.332 332 V HA -0.341 3.910 4.120 0.219 0.000 0.248 332 V C 2.770 178.925 176.094 0.101 0.000 1.055 332 V CA 1.917 64.291 62.300 0.123 0.000 1.038 332 V CB -0.924 30.944 31.823 0.075 0.000 0.651 332 V HN 0.506 nan 8.190 nan 0.000 0.450 333 A N -0.210 122.646 122.820 0.060 0.000 1.908 333 A HA -0.268 4.183 4.320 0.219 0.000 0.218 333 A C 1.993 179.565 177.584 -0.021 0.000 1.181 333 A CA 2.122 54.170 52.037 0.018 0.000 0.627 333 A CB -0.629 18.382 19.000 0.019 0.000 0.818 333 A HN 0.554 nan 8.150 nan 0.000 0.445 334 D N -1.163 119.246 120.400 0.015 0.000 2.117 334 D HA -0.120 4.652 4.640 0.219 0.000 0.198 334 D C 1.596 177.709 176.300 -0.312 0.000 0.982 334 D CA 1.153 55.133 54.000 -0.034 0.000 0.828 334 D CB -0.492 40.412 40.800 0.173 0.000 0.967 334 D HN 0.441 nan 8.370 nan 0.000 0.464 335 F N 1.390 120.947 119.950 -0.655 0.000 2.091 335 F HA -0.226 4.432 4.527 0.219 0.000 0.299 335 F C 2.134 177.651 175.800 -0.471 0.000 1.103 335 F CA 1.291 58.725 58.000 -0.942 0.000 1.228 335 F CB -0.200 38.392 39.000 -0.680 0.000 0.984 335 F HN -0.163 nan 8.300 nan 0.000 0.477 336 M N 0.226 119.606 119.600 -0.367 0.000 2.213 336 M HA -0.069 4.542 4.480 0.219 0.000 0.263 336 M C 2.199 178.286 176.300 -0.355 0.000 1.062 336 M CA 1.466 56.548 55.300 -0.364 0.000 1.105 336 M CB -2.006 30.513 32.600 -0.136 0.000 1.385 336 M HN 0.304 nan 8.290 nan 0.000 0.417 337 A N -0.100 122.546 122.820 -0.289 0.000 2.276 337 A HA 0.035 4.486 4.320 0.219 0.000 0.212 337 A C 0.642 178.070 177.584 -0.260 0.000 1.230 337 A CA 0.090 51.995 52.037 -0.221 0.000 0.844 337 A CB -0.317 18.604 19.000 -0.132 0.000 0.860 337 A HN 0.423 nan 8.150 nan 0.000 0.486 338 K N -0.702 119.452 120.400 -0.409 0.000 3.071 338 K HA -0.172 4.279 4.320 0.219 0.000 0.265 338 K C 0.378 176.831 176.600 -0.244 0.000 1.060 338 K CA 1.032 57.095 56.287 -0.374 0.000 0.767 338 K CB -1.700 30.643 32.500 -0.261 0.000 1.241 338 K HN 0.499 nan 8.250 nan 0.000 0.486 339 K N -0.073 120.170 120.400 -0.261 0.000 2.228 339 K HA 0.045 4.496 4.320 0.219 0.000 0.202 339 K C 1.118 177.767 176.600 0.081 0.000 1.051 339 K CA 1.102 57.355 56.287 -0.056 0.000 0.960 339 K CB -0.131 32.395 32.500 0.043 0.000 0.743 339 K HN 0.470 nan 8.250 nan 0.000 0.458 340 F N -2.367 117.564 119.950 -0.032 0.000 2.686 340 F HA 0.692 5.352 4.527 0.222 0.000 0.311 340 F C -1.282 174.508 175.800 -0.016 0.000 1.128 340 F CA -2.043 55.940 58.000 -0.028 0.000 0.946 340 F CB 0.811 39.733 39.000 -0.130 0.000 1.336 340 F HN -0.215 nan 8.300 nan 0.000 0.457 341 A N 1.429 124.394 122.820 0.242 0.000 2.340 341 A HA 0.802 5.253 4.320 0.219 0.000 0.331 341 A C -0.466 177.233 177.584 0.193 0.000 1.140 341 A CA -0.724 51.426 52.037 0.188 0.000 0.801 341 A CB 1.223 20.296 19.000 0.122 0.000 1.234 341 A HN 0.985 nan 8.150 nan 0.000 0.469 342 L N 0.155 121.474 121.223 0.160 0.000 2.609 342 L HA 0.105 4.577 4.340 0.219 0.000 0.230 342 L C 1.090 177.987 176.870 0.044 0.000 1.064 342 L CA 0.080 54.924 54.840 0.007 0.000 0.873 342 L CB -0.098 41.821 42.059 -0.232 0.000 1.139 342 L HN 0.655 nan 8.230 nan 0.000 0.490 343 D N 1.278 121.725 120.400 0.079 0.000 2.133 343 D HA -0.163 4.608 4.640 0.219 0.000 0.195 343 D C -0.653 175.676 176.300 0.049 0.000 0.997 343 D CA 1.482 55.515 54.000 0.055 0.000 0.840 343 D CB -1.328 39.504 40.800 0.054 0.000 0.947 343 D HN 0.239 nan 8.370 nan 0.000 0.452 344 P HA -0.074 nan 4.420 nan 0.000 0.221 344 P C 1.451 178.790 177.300 0.066 0.000 1.145 344 P CA 0.751 63.889 63.100 0.063 0.000 0.795 344 P CB -0.062 31.687 31.700 0.083 0.000 0.775 345 L N -2.145 119.121 121.223 0.071 0.000 2.446 345 L HA 0.109 4.580 4.340 0.219 0.000 0.219 345 L C 1.051 177.955 176.870 0.057 0.000 1.116 345 L CA 0.179 55.064 54.840 0.075 0.000 0.844 345 L CB -0.202 41.912 42.059 0.092 0.000 0.970 345 L HN -0.094 nan 8.230 nan 0.000 0.457 346 I N 0.150 120.744 120.570 0.040 0.000 2.321 346 I HA 0.081 4.382 4.170 0.219 0.000 0.291 346 I C 1.087 177.213 176.117 0.014 0.000 0.998 346 I CA -0.041 61.277 61.300 0.031 0.000 1.227 346 I CB 1.704 39.713 38.000 0.016 0.000 1.368 346 I HN 0.026 nan 8.210 nan 0.000 0.466 347 T N 0.206 114.780 114.554 0.033 0.000 2.969 347 T HA 0.261 4.743 4.350 0.219 0.000 0.250 347 T C 0.307 174.825 174.700 -0.302 0.000 1.021 347 T CA 0.114 62.176 62.100 -0.063 0.000 1.003 347 T CB 0.043 68.941 68.868 0.050 0.000 1.040 347 T HN 0.519 nan 8.240 nan 0.000 0.492 348 H N 0.497 119.556 119.070 -0.017 0.000 2.894 348 H HA 0.670 5.357 4.556 0.218 0.000 0.367 348 H C -1.144 174.165 175.328 -0.032 0.000 1.144 348 H CA -0.914 55.118 56.048 -0.026 0.000 1.180 348 H CB 2.445 32.185 29.762 -0.036 0.000 1.758 348 H HN 0.263 nan 8.280 nan 0.000 0.541 349 V N 1.130 121.090 119.914 0.077 0.000 2.709 349 V HA 0.776 5.027 4.120 0.219 0.000 0.308 349 V C -1.037 175.066 176.094 0.015 0.000 1.062 349 V CA -0.705 61.612 62.300 0.028 0.000 0.901 349 V CB 1.724 33.551 31.823 0.006 0.000 1.003 349 V HN 0.592 nan 8.190 nan 0.000 0.425 350 L N 4.093 125.305 121.223 -0.017 0.000 2.465 350 L HA 0.674 5.145 4.340 0.219 0.000 0.257 350 L C -2.648 174.183 176.870 -0.065 0.000 0.988 350 L CA -1.888 52.928 54.840 -0.040 0.000 0.827 350 L CB 3.517 45.539 42.059 -0.062 0.000 1.397 350 L HN 0.470 nan 8.230 nan 0.000 0.410 351 P HA 0.021 nan 4.420 nan 0.000 0.275 351 P C 0.597 177.825 177.300 -0.120 0.000 1.228 351 P CA -0.243 62.816 63.100 -0.069 0.000 0.786 351 P CB 0.724 32.400 31.700 -0.040 0.000 0.927 352 F N 2.979 122.719 119.950 -0.351 0.000 2.111 352 F HA -0.264 4.394 4.527 0.218 0.000 0.300 352 F C 1.695 177.325 175.800 -0.284 0.000 1.088 352 F CA 2.062 59.773 58.000 -0.482 0.000 1.243 352 F CB -0.859 37.691 39.000 -0.750 0.000 0.996 352 F HN 0.299 nan 8.300 nan 0.000 0.483 353 E N 0.073 120.095 120.200 -0.296 0.000 2.267 353 E HA -0.176 4.305 4.350 0.219 0.000 0.197 353 E C 1.281 177.705 176.600 -0.293 0.000 0.998 353 E CA 1.260 57.471 56.400 -0.314 0.000 0.830 353 E CB -0.287 29.346 29.700 -0.111 0.000 0.751 353 E HN 0.416 nan 8.360 nan 0.000 0.491 354 K N 0.216 120.467 120.400 -0.249 0.000 2.675 354 K HA 0.222 4.674 4.320 0.219 0.000 0.213 354 K C 1.200 177.674 176.600 -0.210 0.000 1.074 354 K CA -0.171 56.006 56.287 -0.184 0.000 1.172 354 K CB 0.176 32.607 32.500 -0.114 0.000 0.927 354 K HN 0.133 nan 8.250 nan 0.000 0.471 355 I N 0.985 121.347 120.570 -0.347 0.000 2.264 355 I HA -0.367 3.934 4.170 0.219 0.000 0.248 355 I C 1.443 177.518 176.117 -0.071 0.000 1.111 355 I CA 1.492 62.591 61.300 -0.336 0.000 1.382 355 I CB 0.142 37.739 38.000 -0.673 0.000 1.060 355 I HN 0.343 nan 8.210 nan 0.000 0.418 356 N N 0.957 119.622 118.700 -0.057 0.000 2.166 356 N HA -0.209 4.662 4.740 0.219 0.000 0.186 356 N C 1.623 177.178 175.510 0.075 0.000 1.019 356 N CA 1.586 54.684 53.050 0.079 0.000 0.856 356 N CB -0.297 38.212 38.487 0.038 0.000 0.993 356 N HN 0.566 nan 8.380 nan 0.000 0.426 357 E N 0.049 120.247 120.200 -0.004 0.000 2.150 357 E HA -0.077 4.404 4.350 0.219 0.000 0.193 357 E C 2.014 178.590 176.600 -0.039 0.000 0.985 357 E CA 0.854 57.242 56.400 -0.020 0.000 0.814 357 E CB -0.178 29.497 29.700 -0.043 0.000 0.752 357 E HN 0.378 nan 8.360 nan 0.000 0.466 358 G N 0.790 109.557 108.800 -0.055 0.000 2.404 358 G HA2 -0.232 3.859 3.960 0.219 0.000 0.215 358 G HA3 -0.232 3.859 3.960 0.219 0.000 0.215 358 G C 1.230 176.038 174.900 -0.153 0.000 1.174 358 G CA 0.317 45.335 45.100 -0.137 0.000 0.780 358 G HN 0.128 nan 8.290 nan 0.000 0.537 359 F N 1.596 121.505 119.950 -0.068 0.000 2.171 359 F HA -0.006 4.652 4.527 0.218 0.000 0.300 359 F C 2.469 178.261 175.800 -0.013 0.000 1.090 359 F CA 1.355 59.356 58.000 0.002 0.000 1.293 359 F CB -0.041 39.020 39.000 0.101 0.000 1.013 359 F HN 0.067 nan 8.300 nan 0.000 0.486 360 D N 0.277 120.750 120.400 0.121 0.000 2.123 360 D HA -0.162 4.609 4.640 0.219 0.000 0.196 360 D C 2.403 178.688 176.300 -0.024 0.000 0.992 360 D CA 1.234 55.260 54.000 0.043 0.000 0.833 360 D CB -0.579 40.231 40.800 0.016 0.000 0.954 360 D HN 0.249 nan 8.370 nan 0.000 0.455 361 L N 0.203 121.369 121.223 -0.094 0.000 2.131 361 L HA -0.149 4.323 4.340 0.219 0.000 0.210 361 L C 2.380 179.164 176.870 -0.143 0.000 1.092 361 L CA 0.383 55.117 54.840 -0.177 0.000 0.759 361 L CB -0.274 41.566 42.059 -0.366 0.000 0.903 361 L HN 0.062 nan 8.230 nan 0.000 0.435 362 L N -0.200 120.950 121.223 -0.122 0.000 2.044 362 L HA -0.136 4.335 4.340 0.219 0.000 0.205 362 L C 2.681 179.539 176.870 -0.021 0.000 1.075 362 L CA 1.616 56.405 54.840 -0.085 0.000 0.747 362 L CB -0.406 41.575 42.059 -0.130 0.000 0.903 362 L HN 0.043 nan 8.230 nan 0.000 0.435 363 R N -0.418 120.092 120.500 0.016 0.000 2.096 363 R HA -0.115 4.356 4.340 0.219 0.000 0.235 363 R C 2.389 178.698 176.300 0.016 0.000 1.127 363 R CA 1.454 57.578 56.100 0.039 0.000 0.968 363 R CB -0.580 29.760 30.300 0.067 0.000 0.861 363 R HN 0.660 nan 8.270 nan 0.000 0.440 364 S N -0.775 114.924 115.700 -0.003 0.000 2.481 364 S HA 0.022 4.624 4.470 0.219 0.000 0.231 364 S C 1.540 176.134 174.600 -0.011 0.000 0.996 364 S CA 0.747 58.941 58.200 -0.009 0.000 0.942 364 S CB 0.291 63.478 63.200 -0.021 0.000 0.768 364 S HN 0.535 nan 8.310 nan 0.000 0.520 365 G N 1.002 109.794 108.800 -0.013 0.000 2.176 365 G HA2 -0.341 3.751 3.960 0.219 0.000 0.253 365 G HA3 -0.341 3.751 3.960 0.219 0.000 0.253 365 G C 0.549 175.442 174.900 -0.010 0.000 0.979 365 G CA 0.597 45.692 45.100 -0.008 0.000 0.641 365 G HN 0.619 nan 8.290 nan 0.000 0.530 366 E N 0.657 120.838 120.200 -0.030 0.000 2.072 366 E HA 0.095 4.576 4.350 0.219 0.000 0.190 366 E C 1.724 178.344 176.600 0.033 0.000 0.982 366 E CA 1.152 57.546 56.400 -0.010 0.000 0.803 366 E CB -0.034 29.641 29.700 -0.041 0.000 0.755 366 E HN 0.740 nan 8.360 nan 0.000 0.453 367 S N -0.490 115.169 115.700 -0.069 0.000 2.654 367 S HA 0.256 4.857 4.470 0.219 0.000 0.283 367 S C 1.037 175.671 174.600 0.056 0.000 1.180 367 S CA -1.010 57.207 58.200 0.027 0.000 1.021 367 S CB 1.440 64.542 63.200 -0.163 0.000 1.018 367 S HN 0.112 nan 8.310 nan 0.000 0.532 368 I N 0.188 120.821 120.570 0.105 0.000 2.731 368 I HA 0.268 4.569 4.170 0.219 0.000 0.235 368 I C 0.895 177.042 176.117 0.050 0.000 1.064 368 I CA 0.947 62.289 61.300 0.069 0.000 1.439 368 I CB -0.573 37.474 38.000 0.077 0.000 1.255 368 I HN 0.548 nan 8.210 nan 0.000 0.446 369 R N 0.690 121.229 120.500 0.064 0.000 2.561 369 R HA 0.455 4.926 4.340 0.219 0.000 0.297 369 R C -0.983 175.346 176.300 0.047 0.000 0.969 369 R CA -0.297 55.823 56.100 0.034 0.000 0.879 369 R CB 1.841 32.163 30.300 0.037 0.000 1.178 369 R HN 0.086 nan 8.270 nan 0.000 0.445 370 T N 4.028 118.576 114.554 -0.010 0.000 2.771 370 T HA 0.454 4.936 4.350 0.219 0.000 0.281 370 T C 0.357 175.040 174.700 -0.028 0.000 0.982 370 T CA -0.489 61.607 62.100 -0.007 0.000 0.978 370 T CB 0.816 69.632 68.868 -0.088 0.000 0.930 370 T HN 0.204 nan 8.240 nan 0.000 0.447 371 I N 4.476 125.043 120.570 -0.005 0.000 2.331 371 I HA 0.342 4.644 4.170 0.219 0.000 0.292 371 I C 0.074 176.172 176.117 -0.032 0.000 0.998 371 I CA -0.706 60.589 61.300 -0.008 0.000 1.267 371 I CB 1.057 39.060 38.000 0.005 0.000 1.386 371 I HN 0.474 nan 8.210 nan 0.000 0.476 372 L N 6.130 127.323 121.223 -0.051 0.000 2.289 372 L HA 0.418 4.889 4.340 0.219 0.000 0.285 372 L C 0.492 177.273 176.870 -0.148 0.000 1.049 372 L CA -0.508 54.262 54.840 -0.116 0.000 0.804 372 L CB 1.469 43.437 42.059 -0.152 0.000 1.195 372 L HN 0.637 nan 8.230 nan 0.000 0.428 373 T N -0.927 113.541 114.554 -0.143 0.000 2.824 373 T HA 0.621 5.102 4.350 0.219 0.000 0.280 373 T C -0.254 174.347 174.700 -0.165 0.000 0.995 373 T CA -0.584 61.465 62.100 -0.086 0.000 1.009 373 T CB 1.201 70.066 68.868 -0.006 0.000 0.955 373 T HN 0.103 nan 8.240 nan 0.000 0.452 374 F N 0.000 119.946 119.950 -0.007 0.000 2.286 374 F HA 0.000 4.658 4.527 0.218 0.000 0.279 374 F CA 0.000 57.978 58.000 -0.036 0.000 1.383 374 F CB 0.000 38.895 39.000 -0.176 0.000 1.145 374 F HN 0.000 nan 8.300 nan 0.000 0.574