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 3hye_1_D DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE 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 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.282 176.300 -0.030 0.000 2.045 9 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 9 D CB 0.000 40.788 40.800 -0.021 0.000 0.688 10 R N 0.148 120.626 120.500 -0.036 0.000 2.584 10 R HA 0.643 4.983 4.340 0.000 0.000 0.276 10 R C 0.434 176.721 176.300 -0.021 0.000 1.046 10 R CA -0.234 55.841 56.100 -0.042 0.000 0.906 10 R CB 1.606 31.844 30.300 -0.102 0.000 1.215 10 R HN 0.426 nan 8.270 nan 0.000 0.449 11 G N 0.865 109.663 108.800 -0.003 0.000 2.413 11 G HA2 -0.150 3.810 3.960 0.000 0.000 0.300 11 G HA3 -0.150 3.810 3.960 0.000 0.000 0.300 11 G C 0.428 175.344 174.900 0.028 0.000 1.370 11 G CA 0.712 45.818 45.100 0.010 0.000 1.110 11 G HN 0.985 nan 8.290 nan 0.000 0.596 12 E N -2.227 117.953 120.200 -0.033 0.000 4.809 12 E HA -0.398 3.952 4.350 0.000 0.000 0.177 12 E C 0.598 177.182 176.600 -0.026 0.000 0.994 12 E CA 2.324 58.709 56.400 -0.024 0.000 1.398 12 E CB -0.637 29.051 29.700 -0.021 0.000 1.720 12 E HN 1.716 nan 8.360 nan 0.000 0.335 13 S N -2.111 113.624 115.700 0.059 0.000 2.539 13 S HA 0.214 4.684 4.470 0.000 0.000 0.280 13 S C -0.307 174.205 174.600 -0.146 0.000 0.679 13 S CA -0.092 58.078 58.200 -0.050 0.000 1.358 13 S CB -0.175 62.908 63.200 -0.194 0.000 1.669 13 S HN 0.372 nan 8.310 nan 0.000 0.458 14 D N -0.145 120.200 120.400 -0.092 0.000 5.004 14 D HA 0.161 4.801 4.640 0.000 0.000 0.132 14 D C -1.168 175.076 176.300 -0.094 0.000 0.647 14 D CA 0.855 54.824 54.000 -0.051 0.000 0.939 14 D CB -1.119 39.687 40.800 0.010 0.000 0.696 14 D HN 0.853 nan 8.370 nan 0.000 0.599 15 F N 0.234 120.245 119.950 0.101 0.000 2.608 15 F HA 0.523 5.050 4.527 -0.000 0.000 0.309 15 F C 0.191 175.942 175.800 -0.081 0.000 1.103 15 F CA -0.546 57.428 58.000 -0.044 0.000 0.954 15 F CB 1.961 40.938 39.000 -0.038 0.000 1.267 15 F HN 0.271 nan 8.300 nan 0.000 0.444 16 S N 1.600 117.153 115.700 -0.244 0.000 2.645 16 S HA 0.449 4.919 4.470 0.000 0.000 0.266 16 S C -2.254 172.327 174.600 -0.033 0.000 1.258 16 S CA -1.116 56.844 58.200 -0.400 0.000 0.990 16 S CB 1.388 64.078 63.200 -0.850 0.000 0.967 16 S HN 0.392 nan 8.310 nan 0.000 0.556 17 P HA 0.021 nan 4.420 nan 0.000 0.236 17 P C 0.685 177.975 177.300 -0.017 0.000 1.172 17 P CA 0.603 63.723 63.100 0.034 0.000 0.759 17 P CB -0.449 31.289 31.700 0.064 0.000 0.843 18 S N -1.296 114.206 115.700 -0.330 0.000 2.845 18 S HA -0.022 4.448 4.470 0.000 0.000 0.246 18 S C 2.013 176.502 174.600 -0.185 0.000 0.987 18 S CA 0.567 58.655 58.200 -0.187 0.000 1.012 18 S CB -1.820 61.303 63.200 -0.129 0.000 0.793 18 S HN 0.348 nan 8.310 nan 0.000 0.544 19 G N 2.420 111.168 108.800 -0.088 0.000 2.650 19 G HA2 -0.525 3.435 3.960 0.000 0.000 0.246 19 G HA3 -0.525 3.435 3.960 0.000 0.000 0.246 19 G C 0.298 175.217 174.900 0.031 0.000 0.999 19 G CA 0.989 46.005 45.100 -0.140 0.000 0.671 19 G HN 1.090 nan 8.290 nan 0.000 0.579 20 N N 0.541 119.245 118.700 0.006 0.000 2.028 20 N HA 0.018 4.758 4.740 0.000 0.000 0.268 20 N C 0.551 176.062 175.510 0.002 0.000 1.217 20 N CA 1.048 54.100 53.050 0.004 0.000 0.849 20 N CB -0.305 38.184 38.487 0.002 0.000 1.050 20 N HN 1.498 nan 8.380 nan 0.000 0.479 21 L N -1.530 119.617 121.223 -0.128 0.000 3.133 21 L HA -0.282 4.058 4.340 0.000 0.000 0.532 21 L C 0.807 177.509 176.870 -0.279 0.000 1.002 21 L CA 0.160 54.847 54.840 -0.255 0.000 1.276 21 L CB -0.947 41.004 42.059 -0.179 0.000 1.195 21 L HN 0.571 nan 8.230 nan 0.000 0.594 22 F N 0.595 120.373 119.950 -0.286 0.000 2.045 22 F HA -0.338 4.189 4.527 -0.000 0.000 0.297 22 F C 2.417 177.728 175.800 -0.816 0.000 1.114 22 F CA 2.170 59.784 58.000 -0.643 0.000 1.207 22 F CB -0.282 38.374 39.000 -0.574 0.000 0.964 22 F HN 0.633 nan 8.300 nan 0.000 0.486 23 Q N 0.188 119.852 119.800 -0.226 0.000 2.135 23 Q HA -0.156 4.184 4.340 0.000 0.000 0.204 23 Q C 2.555 178.437 176.000 -0.197 0.000 0.981 23 Q CA 1.478 57.166 55.803 -0.192 0.000 0.856 23 Q CB -0.932 27.704 28.738 -0.170 0.000 0.902 23 Q HN 0.358 nan 8.270 nan 0.000 0.425 24 V N 1.361 121.175 119.914 -0.167 0.000 2.358 24 V HA -0.197 3.923 4.120 0.000 0.000 0.246 24 V C 2.242 178.305 176.094 -0.053 0.000 1.047 24 V CA 1.591 63.830 62.300 -0.103 0.000 1.035 24 V CB -0.391 31.418 31.823 -0.024 0.000 0.658 24 V HN 0.259 nan 8.190 nan 0.000 0.452 25 E N -0.287 119.860 120.200 -0.087 0.000 2.051 25 E HA -0.183 4.167 4.350 0.000 0.000 0.192 25 E C 2.197 178.886 176.600 0.147 0.000 0.991 25 E CA 1.397 57.796 56.400 -0.002 0.000 0.799 25 E CB -0.470 29.202 29.700 -0.046 0.000 0.748 25 E HN 0.670 nan 8.360 nan 0.000 0.449 26 Y N 1.019 121.345 120.300 0.044 0.000 2.333 26 Y HA -0.076 4.474 4.550 0.000 0.000 0.290 26 Y C 2.677 178.581 175.900 0.007 0.000 1.144 26 Y CA 0.573 58.694 58.100 0.035 0.000 1.228 26 Y CB -1.116 37.368 38.460 0.040 0.000 0.985 26 Y HN -0.011 nan 8.280 nan 0.000 0.542 27 S N -0.162 115.617 115.700 0.131 0.000 2.368 27 S HA -0.119 4.351 4.470 0.000 0.000 0.224 27 S C 1.990 176.631 174.600 0.069 0.000 1.029 27 S CA 0.778 59.012 58.200 0.056 0.000 0.988 27 S CB -0.312 62.877 63.200 -0.018 0.000 0.838 27 S HN 0.225 nan 8.310 nan 0.000 0.462 28 L N 2.083 123.352 121.223 0.077 0.000 2.191 28 L HA 0.040 4.380 4.340 0.000 0.000 0.212 28 L C 2.559 179.475 176.870 0.076 0.000 1.103 28 L CA 1.517 56.404 54.840 0.078 0.000 0.769 28 L CB -1.035 41.071 42.059 0.078 0.000 0.908 28 L HN 0.301 nan 8.230 nan 0.000 0.438 29 E N -0.547 119.707 120.200 0.089 0.000 2.072 29 E HA -0.093 4.257 4.350 0.000 0.000 0.191 29 E C 2.310 178.938 176.600 0.046 0.000 0.985 29 E CA 1.229 57.669 56.400 0.068 0.000 0.801 29 E CB -0.223 29.520 29.700 0.072 0.000 0.750 29 E HN 0.432 nan 8.360 nan 0.000 0.452 30 A N 1.197 124.046 122.820 0.049 0.000 1.933 30 A HA -0.120 4.200 4.320 0.000 0.000 0.218 30 A C 2.291 179.896 177.584 0.034 0.000 1.175 30 A CA 0.913 52.971 52.037 0.035 0.000 0.628 30 A CB -0.602 18.419 19.000 0.036 0.000 0.814 30 A HN 0.172 nan 8.150 nan 0.000 0.444 31 I N -0.587 120.010 120.570 0.045 0.000 2.394 31 I HA -0.247 3.923 4.170 0.000 0.000 0.251 31 I C 2.268 178.404 176.117 0.031 0.000 1.136 31 I CA 1.320 62.647 61.300 0.045 0.000 1.425 31 I CB -0.257 37.783 38.000 0.067 0.000 1.079 31 I HN 0.297 nan 8.210 nan 0.000 0.425 32 K N 0.813 121.231 120.400 0.031 0.000 2.209 32 K HA -0.094 4.226 4.320 0.000 0.000 0.204 32 K C 1.876 178.482 176.600 0.010 0.000 1.048 32 K CA 1.131 57.429 56.287 0.018 0.000 0.940 32 K CB -0.093 32.419 32.500 0.021 0.000 0.729 32 K HN 0.349 nan 8.250 nan 0.000 0.451 33 L N 0.357 121.587 121.223 0.012 0.000 2.492 33 L HA 0.046 4.386 4.340 0.000 0.000 0.223 33 L C 1.382 178.255 176.870 0.005 0.000 1.132 33 L CA -0.286 54.558 54.840 0.007 0.000 0.850 33 L CB -0.498 41.565 42.059 0.007 0.000 0.966 33 L HN 0.097 nan 8.230 nan 0.000 0.454 34 G N -0.374 108.431 108.800 0.007 0.000 2.634 34 G HA2 0.233 4.193 3.960 0.000 0.000 0.255 34 G HA3 0.233 4.193 3.960 0.000 0.000 0.255 34 G C -0.046 174.852 174.900 -0.002 0.000 1.205 34 G CA -0.381 44.722 45.100 0.005 0.000 0.884 34 G HN 0.078 nan 8.290 nan 0.000 0.549 35 S N -0.754 114.944 115.700 -0.003 0.000 2.579 35 S HA 0.273 4.743 4.470 0.000 0.000 0.275 35 S C 0.770 175.361 174.600 -0.015 0.000 1.345 35 S CA -0.242 57.953 58.200 -0.008 0.000 1.031 35 S CB 0.810 64.007 63.200 -0.006 0.000 0.892 35 S HN 0.645 nan 8.310 nan 0.000 0.529 36 T N 2.534 117.076 114.554 -0.019 0.000 2.918 36 T HA 0.512 4.862 4.350 0.000 0.000 0.302 36 T C 0.042 174.722 174.700 -0.033 0.000 1.045 36 T CA -0.285 61.797 62.100 -0.030 0.000 1.114 36 T CB 0.676 69.526 68.868 -0.031 0.000 0.965 36 T HN 0.740 nan 8.240 nan 0.000 0.540 37 A N 3.013 125.804 122.820 -0.049 0.000 2.427 37 A HA 0.780 5.100 4.320 0.000 0.000 0.298 37 A C -0.940 176.601 177.584 -0.072 0.000 1.036 37 A CA -0.729 51.279 52.037 -0.049 0.000 0.701 37 A CB 1.032 20.007 19.000 -0.040 0.000 1.250 37 A HN 0.797 nan 8.150 nan 0.000 0.412 38 I N 1.293 121.827 120.570 -0.061 0.000 2.647 38 I HA 0.673 4.843 4.170 0.000 0.000 0.295 38 I C 0.411 176.495 176.117 -0.055 0.000 1.078 38 I CA -0.700 60.557 61.300 -0.071 0.000 1.048 38 I CB 2.769 40.737 38.000 -0.053 0.000 1.239 38 I HN 0.775 nan 8.210 nan 0.000 0.421 39 G N 6.425 115.188 108.800 -0.062 0.000 2.643 39 G HA2 0.751 4.711 3.960 0.000 0.000 0.305 39 G HA3 0.751 4.711 3.960 0.000 0.000 0.305 39 G C -1.124 173.768 174.900 -0.014 0.000 1.387 39 G CA -0.337 44.745 45.100 -0.030 0.000 0.982 39 G HN 0.369 nan 8.290 nan 0.000 0.501 40 I N 1.574 122.158 120.570 0.023 0.000 2.466 40 I HA 0.533 4.703 4.170 0.000 0.000 0.289 40 I C 0.016 176.192 176.117 0.098 0.000 1.026 40 I CA -0.928 60.421 61.300 0.082 0.000 1.078 40 I CB 1.929 40.000 38.000 0.118 0.000 1.249 40 I HN 0.575 nan 8.210 nan 0.000 0.429 41 A N 4.785 127.688 122.820 0.139 0.000 2.271 41 A HA 0.780 5.100 4.320 0.000 0.000 0.317 41 A C 0.096 177.833 177.584 0.255 0.000 1.245 41 A CA -0.392 51.733 52.037 0.146 0.000 0.857 41 A CB 0.885 19.948 19.000 0.105 0.000 1.175 41 A HN 0.796 nan 8.150 nan 0.000 0.512 42 T N -0.715 113.903 114.554 0.107 0.000 2.916 42 T HA 0.454 4.804 4.350 0.000 0.000 0.292 42 T C 0.407 175.112 174.700 0.008 0.000 1.064 42 T CA -0.784 61.365 62.100 0.082 0.000 1.011 42 T CB 1.355 70.219 68.868 -0.007 0.000 1.152 42 T HN 0.471 nan 8.240 nan 0.000 0.510 43 K N 0.038 120.480 120.400 0.070 0.000 2.574 43 K HA 0.032 4.352 4.320 0.000 0.000 0.193 43 K C 1.148 177.785 176.600 0.062 0.000 1.035 43 K CA 0.825 57.204 56.287 0.154 0.000 0.982 43 K CB 0.061 32.643 32.500 0.136 0.000 0.795 43 K HN 0.649 nan 8.250 nan 0.000 0.491 44 E N -0.204 119.898 120.200 -0.163 0.000 2.526 44 E HA 0.123 4.473 4.350 0.000 0.000 0.208 44 E C 0.195 176.466 176.600 -0.548 0.000 0.997 44 E CA -0.329 55.945 56.400 -0.211 0.000 0.961 44 E CB 1.076 30.714 29.700 -0.104 0.000 1.030 44 E HN 0.338 nan 8.360 nan 0.000 0.483 45 G N -0.181 107.938 108.800 -1.135 0.000 2.359 45 G HA2 -0.001 3.959 3.960 0.000 0.000 0.303 45 G HA3 -0.001 3.959 3.960 0.000 0.000 0.303 45 G C -1.523 173.068 174.900 -0.514 0.000 1.293 45 G CA -0.905 43.483 45.100 -1.187 0.000 0.964 45 G HN -0.021 nan 8.290 nan 0.000 0.531 46 V N -0.201 119.605 119.914 -0.181 0.000 2.588 46 V HA 0.684 4.804 4.120 0.000 0.000 0.304 46 V C 0.205 176.297 176.094 -0.004 0.000 1.042 46 V CA -0.787 61.504 62.300 -0.014 0.000 0.877 46 V CB 1.574 33.462 31.823 0.107 0.000 0.996 46 V HN 0.861 nan 8.190 nan 0.000 0.425 47 V N 5.563 125.469 119.914 -0.012 0.000 2.532 47 V HA 0.566 4.686 4.120 0.000 0.000 0.295 47 V C -0.617 175.454 176.094 -0.039 0.000 1.041 47 V CA -0.589 61.679 62.300 -0.053 0.000 0.926 47 V CB 1.718 33.512 31.823 -0.049 0.000 0.992 47 V HN 0.584 nan 8.190 nan 0.000 0.457 48 L N 3.636 124.813 121.223 -0.077 0.000 2.406 48 L HA 0.862 5.202 4.340 0.000 0.000 0.272 48 L C 0.182 177.001 176.870 -0.085 0.000 0.980 48 L CA 0.212 55.030 54.840 -0.037 0.000 0.831 48 L CB 1.676 43.761 42.059 0.045 0.000 1.253 48 L HN 0.785 nan 8.230 nan 0.000 0.406 49 G N 2.508 111.270 108.800 -0.063 0.000 2.563 49 G HA2 0.741 4.701 3.960 0.000 0.000 0.302 49 G HA3 0.741 4.701 3.960 0.000 0.000 0.302 49 G C -1.514 173.362 174.900 -0.040 0.000 1.301 49 G CA -0.490 44.570 45.100 -0.066 0.000 0.965 49 G HN 0.703 nan 8.290 nan 0.000 0.480 50 V N -1.465 118.430 119.914 -0.033 0.000 3.114 50 V HA 0.761 4.881 4.120 0.000 0.000 0.308 50 V C -0.615 175.469 176.094 -0.016 0.000 1.168 50 V CA -1.203 61.084 62.300 -0.021 0.000 1.015 50 V CB 1.983 33.799 31.823 -0.011 0.000 1.050 50 V HN 0.875 nan 8.190 nan 0.000 0.433 51 E N 1.702 121.894 120.200 -0.014 0.000 2.089 51 E HA 0.327 4.677 4.350 0.000 0.000 0.284 51 E C 0.332 176.929 176.600 -0.005 0.000 1.023 51 E CA -0.577 55.817 56.400 -0.009 0.000 0.819 51 E CB 1.642 31.335 29.700 -0.011 0.000 1.076 51 E HN 0.713 nan 8.360 nan 0.000 0.396 52 K N 2.850 123.249 120.400 -0.002 0.000 1.991 52 K HA -0.158 4.162 4.320 0.000 0.000 0.212 52 K C 0.504 177.105 176.600 0.001 0.000 1.049 52 K CA 1.439 57.727 56.287 0.001 0.000 0.932 52 K CB -0.137 32.365 32.500 0.004 0.000 0.717 52 K HN 0.676 nan 8.250 nan 0.000 0.441 53 R N -0.546 119.954 120.500 0.000 0.000 3.209 53 R HA -0.193 4.147 4.340 0.000 0.000 0.252 53 R C -1.146 175.155 176.300 0.001 0.000 0.958 53 R CA 0.135 56.235 56.100 0.000 0.000 0.651 53 R CB -1.801 28.498 30.300 -0.001 0.000 1.142 53 R HN 0.316 nan 8.270 nan 0.000 0.441 54 A N 0.800 123.621 122.820 0.002 0.000 2.425 54 A HA 0.212 4.532 4.320 0.000 0.000 0.242 54 A C 1.524 179.109 177.584 0.002 0.000 1.077 54 A CA 0.456 52.495 52.037 0.003 0.000 0.781 54 A CB 0.406 19.409 19.000 0.004 0.000 1.020 54 A HN 0.671 nan 8.150 nan 0.000 0.494 55 T N -1.661 112.895 114.554 0.002 0.000 3.081 55 T HA 0.355 4.705 4.350 0.000 0.000 0.250 55 T C 0.500 175.201 174.700 0.002 0.000 1.100 55 T CA 0.593 62.695 62.100 0.002 0.000 1.038 55 T CB -0.264 68.605 68.868 0.002 0.000 0.962 55 T HN 1.245 nan 8.240 nan 0.000 0.516 56 S N 1.024 116.725 115.700 0.002 0.000 2.537 56 S HA 0.464 4.934 4.470 0.000 0.000 0.271 56 S C -2.452 172.150 174.600 0.003 0.000 1.148 56 S CA -1.101 57.100 58.200 0.002 0.000 0.868 56 S CB 2.008 65.210 63.200 0.002 0.000 1.115 56 S HN -0.074 nan 8.310 nan 0.000 0.461 57 P HA 0.013 nan 4.420 nan 0.000 0.222 57 P C 1.331 178.633 177.300 0.003 0.000 1.147 57 P CA 0.731 63.832 63.100 0.003 0.000 0.790 57 P CB 0.017 31.719 31.700 0.002 0.000 0.780 58 L N -1.021 120.204 121.223 0.003 0.000 2.478 58 L HA 0.048 4.388 4.340 0.000 0.000 0.223 58 L C 1.470 178.343 176.870 0.004 0.000 1.140 58 L CA -0.063 54.779 54.840 0.003 0.000 0.842 58 L CB -0.311 41.750 42.059 0.003 0.000 0.953 58 L HN 0.052 nan 8.230 nan 0.000 0.452 59 L N 1.988 123.213 121.223 0.004 0.000 2.361 59 L HA 0.119 4.459 4.340 0.000 0.000 0.278 59 L C 0.130 177.003 176.870 0.006 0.000 1.113 59 L CA 0.357 55.200 54.840 0.005 0.000 0.849 59 L CB 0.587 42.649 42.059 0.005 0.000 1.155 59 L HN 0.206 nan 8.230 nan 0.000 0.452 60 E N 3.377 123.581 120.200 0.006 0.000 2.081 60 E HA -0.031 4.319 4.350 0.000 0.000 0.270 60 E C 1.375 177.980 176.600 0.008 0.000 1.180 60 E CA 0.253 56.658 56.400 0.007 0.000 0.926 60 E CB 0.541 30.246 29.700 0.008 0.000 1.035 60 E HN 0.768 nan 8.360 nan 0.000 0.418 61 S N 3.440 119.145 115.700 0.008 0.000 2.392 61 S HA -0.259 4.211 4.470 0.000 0.000 0.232 61 S C 1.398 176.005 174.600 0.011 0.000 1.041 61 S CA 1.815 60.021 58.200 0.009 0.000 1.026 61 S CB -0.217 62.988 63.200 0.008 0.000 0.845 61 S HN 0.617 nan 8.310 nan 0.000 0.465 62 D N 2.165 122.572 120.400 0.013 0.000 2.350 62 D HA -0.054 4.586 4.640 0.000 0.000 0.216 62 D C 1.780 178.091 176.300 0.017 0.000 0.968 62 D CA 0.997 55.007 54.000 0.016 0.000 0.894 62 D CB -0.836 39.974 40.800 0.017 0.000 0.909 62 D HN 0.677 nan 8.370 nan 0.000 0.520 63 S N -0.440 115.268 115.700 0.014 0.000 2.593 63 S HA 0.097 4.567 4.470 0.000 0.000 0.217 63 S C 0.780 175.388 174.600 0.014 0.000 0.966 63 S CA -0.608 57.601 58.200 0.014 0.000 0.914 63 S CB -0.656 62.551 63.200 0.012 0.000 0.776 63 S HN 0.190 nan 8.310 nan 0.000 0.523 64 I N 2.473 123.051 120.570 0.014 0.000 2.308 64 I HA 0.237 4.407 4.170 0.000 0.000 0.293 64 I C 0.344 176.471 176.117 0.016 0.000 1.078 64 I CA 0.024 61.331 61.300 0.012 0.000 1.292 64 I CB 0.806 38.812 38.000 0.010 0.000 1.423 64 I HN 0.278 nan 8.210 nan 0.000 0.493 65 E N 7.356 127.566 120.200 0.016 0.000 2.267 65 E HA 0.220 4.570 4.350 0.000 0.000 0.241 65 E C -0.002 176.607 176.600 0.016 0.000 0.950 65 E CA -0.266 56.147 56.400 0.022 0.000 0.776 65 E CB 0.508 30.221 29.700 0.022 0.000 1.207 65 E HN 0.503 nan 8.360 nan 0.000 0.436 66 K N 3.005 123.416 120.400 0.018 0.000 2.358 66 K HA 0.308 4.628 4.320 0.000 0.000 0.197 66 K C 0.050 176.662 176.600 0.020 0.000 1.025 66 K CA 0.122 56.416 56.287 0.011 0.000 1.104 66 K CB 0.692 33.196 32.500 0.006 0.000 0.855 66 K HN 0.430 nan 8.250 nan 0.000 0.531 67 I N 2.047 122.644 120.570 0.046 0.000 2.468 67 I HA 0.196 4.366 4.170 0.000 0.000 0.285 67 I C -0.616 175.565 176.117 0.107 0.000 1.039 67 I CA -1.170 60.186 61.300 0.093 0.000 1.074 67 I CB 1.845 39.935 38.000 0.151 0.000 1.228 67 I HN -0.258 nan 8.210 nan 0.000 0.436 68 V N 1.935 121.841 119.914 -0.012 0.000 3.001 68 V HA 0.583 4.703 4.120 0.000 0.000 0.314 68 V C -0.470 175.356 176.094 -0.447 0.000 1.099 68 V CA -0.750 61.489 62.300 -0.102 0.000 0.989 68 V CB 2.077 33.845 31.823 -0.091 0.000 1.040 68 V HN 0.808 nan 8.190 nan 0.000 0.434 69 E N 1.623 121.567 120.200 -0.427 0.000 2.283 69 E HA 0.380 4.730 4.350 0.000 0.000 0.278 69 E C -0.034 176.357 176.600 -0.348 0.000 1.027 69 E CA -0.673 55.343 56.400 -0.640 0.000 0.843 69 E CB 1.428 31.004 29.700 -0.207 0.000 1.062 69 E HN 0.722 nan 8.360 nan 0.000 0.401 70 I N 2.131 122.487 120.570 -0.356 0.000 3.039 70 I HA 0.165 4.335 4.170 0.000 0.000 0.270 70 I C 0.619 176.646 176.117 -0.150 0.000 1.150 70 I CA 0.525 61.692 61.300 -0.222 0.000 1.448 70 I CB -0.200 37.659 38.000 -0.235 0.000 1.197 70 I HN 0.555 nan 8.210 nan 0.000 0.450 71 D N -0.940 119.371 120.400 -0.148 0.000 2.692 71 D HA 0.236 4.876 4.640 0.000 0.000 0.303 71 D C 0.678 177.019 176.300 0.068 0.000 1.278 71 D CA -0.557 53.435 54.000 -0.014 0.000 0.852 71 D CB 1.656 42.477 40.800 0.036 0.000 1.375 71 D HN -0.266 nan 8.370 nan 0.000 0.453 72 R N -0.537 120.084 120.500 0.200 0.000 2.159 72 R HA -0.148 4.192 4.340 0.000 0.000 0.237 72 R C 1.248 177.727 176.300 0.300 0.000 1.131 72 R CA 1.459 57.699 56.100 0.232 0.000 0.982 72 R CB -0.151 30.265 30.300 0.194 0.000 0.868 72 R HN 0.455 nan 8.270 nan 0.000 0.453 73 H N -2.017 117.120 119.070 0.112 0.000 2.594 73 H HA 0.313 4.869 4.556 0.000 0.000 0.279 73 H C -0.058 175.352 175.328 0.137 0.000 1.042 73 H CA -0.257 55.877 56.048 0.144 0.000 1.177 73 H CB 0.055 29.891 29.762 0.123 0.000 1.524 73 H HN 0.059 nan 8.280 nan 0.000 0.537 74 I N 0.694 121.135 120.570 -0.216 0.000 2.607 74 I HA 0.536 4.706 4.170 0.000 0.000 0.290 74 I C -0.182 175.762 176.117 -0.289 0.000 1.129 74 I CA -0.950 60.206 61.300 -0.240 0.000 1.042 74 I CB 2.589 40.347 38.000 -0.404 0.000 1.242 74 I HN 0.240 nan 8.210 nan 0.000 0.421 75 G N 3.247 111.888 108.800 -0.264 0.000 2.658 75 G HA2 0.747 4.707 3.960 0.000 0.000 0.292 75 G HA3 0.747 4.707 3.960 0.000 0.000 0.292 75 G C -1.622 173.105 174.900 -0.288 0.000 1.320 75 G CA -0.687 43.979 45.100 -0.724 0.000 0.933 75 G HN 0.862 nan 8.290 nan 0.000 0.476 76 C N -0.693 118.441 119.300 -0.277 0.000 3.239 76 C HA 0.924 5.384 4.460 0.000 0.000 0.329 76 C C -0.292 174.677 174.990 -0.034 0.000 1.252 76 C CA -0.013 58.950 59.018 -0.092 0.000 1.323 76 C CB 0.828 28.504 27.740 -0.106 0.000 1.663 76 C HN 1.693 nan 8.230 nan 0.000 0.487 77 A N 5.202 128.025 122.820 0.005 0.000 2.374 77 A HA 0.932 5.252 4.320 0.000 0.000 0.317 77 A C -0.443 177.141 177.584 0.000 0.000 1.094 77 A CA -0.526 51.517 52.037 0.010 0.000 0.765 77 A CB 1.322 20.332 19.000 0.018 0.000 1.268 77 A HN 1.692 nan 8.150 nan 0.000 0.438 78 M N 0.253 119.850 119.600 -0.005 0.000 2.716 78 M HA 0.861 5.341 4.480 0.000 0.000 0.307 78 M C -0.572 175.728 176.300 -0.002 0.000 1.223 78 M CA -0.552 54.744 55.300 -0.006 0.000 0.871 78 M CB 2.156 34.744 32.600 -0.020 0.000 1.739 78 M HN 0.625 nan 8.290 nan 0.000 0.475 79 S N 0.354 116.058 115.700 0.006 0.000 2.626 79 S HA 0.814 5.284 4.470 0.000 0.000 0.275 79 S C -0.491 174.120 174.600 0.019 0.000 1.175 79 S CA 0.544 58.748 58.200 0.007 0.000 0.982 79 S CB 1.211 64.410 63.200 -0.001 0.000 1.093 79 S HN 1.647 nan 8.310 nan 0.000 0.472 80 G N 3.234 112.043 108.800 0.016 0.000 2.250 80 G HA2 -0.015 3.945 3.960 0.000 0.000 0.196 80 G HA3 -0.015 3.945 3.960 0.000 0.000 0.196 80 G C -1.368 173.544 174.900 0.020 0.000 1.308 80 G CA -0.594 44.520 45.100 0.023 0.000 1.207 80 G HN 0.966 nan 8.290 nan 0.000 0.505 81 L N 2.702 123.942 121.223 0.028 0.000 2.448 81 L HA 0.227 4.567 4.340 0.000 0.000 0.278 81 L C 2.377 179.261 176.870 0.023 0.000 1.201 81 L CA 0.452 55.308 54.840 0.028 0.000 1.036 81 L CB 0.161 42.243 42.059 0.038 0.000 1.325 81 L HN 0.881 nan 8.230 nan 0.000 0.441 82 T N -1.646 112.916 114.554 0.013 0.000 2.849 82 T HA -0.237 4.113 4.350 0.000 0.000 0.270 82 T C 1.861 176.562 174.700 0.002 0.000 1.066 82 T CA 1.059 63.160 62.100 0.002 0.000 1.130 82 T CB 0.027 68.895 68.868 0.000 0.000 0.864 82 T HN 0.591 nan 8.240 nan 0.000 0.481 83 A N 2.123 124.951 122.820 0.013 0.000 1.972 83 A HA -0.083 4.237 4.320 0.000 0.000 0.219 83 A C 2.051 179.653 177.584 0.029 0.000 1.169 83 A CA 1.621 53.669 52.037 0.018 0.000 0.635 83 A CB -0.766 18.247 19.000 0.023 0.000 0.810 83 A HN 0.462 nan 8.150 nan 0.000 0.446 84 D N -0.180 120.248 120.400 0.047 0.000 2.350 84 D HA 0.070 4.710 4.640 0.000 0.000 0.216 84 D C 1.794 178.085 176.300 -0.015 0.000 0.968 84 D CA 1.070 55.129 54.000 0.099 0.000 0.894 84 D CB -0.103 40.805 40.800 0.180 0.000 0.909 84 D HN 0.466 nan 8.370 nan 0.000 0.520 85 A N 0.221 123.002 122.820 -0.065 0.000 2.178 85 A HA -0.011 4.309 4.320 0.000 0.000 0.211 85 A C 1.992 179.504 177.584 -0.120 0.000 1.157 85 A CA 0.170 52.118 52.037 -0.149 0.000 0.780 85 A CB 0.068 19.005 19.000 -0.106 0.000 0.828 85 A HN -0.057 nan 8.150 nan 0.000 0.476 86 R N 1.076 121.542 120.500 -0.057 0.000 2.083 86 R HA -0.134 4.206 4.340 0.000 0.000 0.237 86 R C 2.472 178.751 176.300 -0.034 0.000 1.137 86 R CA 1.931 58.009 56.100 -0.035 0.000 0.951 86 R CB -1.492 28.804 30.300 -0.007 0.000 0.851 86 R HN 0.684 nan 8.270 nan 0.000 0.434 87 S N 0.183 115.874 115.700 -0.015 0.000 2.447 87 S HA -0.082 4.388 4.470 0.000 0.000 0.233 87 S C 2.101 176.683 174.600 -0.029 0.000 1.006 87 S CA 0.980 59.190 58.200 0.017 0.000 0.957 87 S CB -0.207 63.050 63.200 0.095 0.000 0.773 87 S HN 0.203 nan 8.310 nan 0.000 0.507 88 M N 0.638 120.135 119.600 -0.172 0.000 2.156 88 M HA 0.056 4.536 4.480 0.000 0.000 0.264 88 M C 1.858 178.096 176.300 -0.103 0.000 1.067 88 M CA 1.094 56.249 55.300 -0.242 0.000 1.131 88 M CB -0.412 31.907 32.600 -0.469 0.000 1.368 88 M HN 0.269 nan 8.290 nan 0.000 0.416 89 I N 0.395 120.905 120.570 -0.100 0.000 2.226 89 I HA -0.225 3.945 4.170 0.000 0.000 0.245 89 I C 2.392 178.482 176.117 -0.045 0.000 1.100 89 I CA 1.583 62.835 61.300 -0.079 0.000 1.374 89 I CB -1.390 36.563 38.000 -0.080 0.000 1.057 89 I HN 0.301 nan 8.210 nan 0.000 0.413 90 E N 0.877 121.065 120.200 -0.021 0.000 2.058 90 E HA -0.304 4.046 4.350 0.000 0.000 0.194 90 E C 2.317 178.922 176.600 0.008 0.000 0.997 90 E CA 1.905 58.301 56.400 -0.006 0.000 0.801 90 E CB -0.478 29.230 29.700 0.013 0.000 0.746 90 E HN 0.595 nan 8.360 nan 0.000 0.450 91 H N -0.635 118.403 119.070 -0.053 0.000 2.387 91 H HA 0.009 4.565 4.556 0.000 0.000 0.299 91 H C 1.767 177.057 175.328 -0.063 0.000 1.090 91 H CA 2.086 58.108 56.048 -0.044 0.000 1.332 91 H CB -0.249 29.492 29.762 -0.034 0.000 1.386 91 H HN 0.243 nan 8.280 nan 0.000 0.516 92 A N 0.923 123.763 122.820 0.033 0.000 1.877 92 A HA -0.155 4.165 4.320 0.000 0.000 0.216 92 A C 2.417 179.937 177.584 -0.107 0.000 1.186 92 A CA 1.607 53.618 52.037 -0.043 0.000 0.620 92 A CB -0.493 18.471 19.000 -0.061 0.000 0.822 92 A HN 0.498 nan 8.150 nan 0.000 0.443 93 R N -0.976 119.468 120.500 -0.093 0.000 2.096 93 R HA -0.082 4.258 4.340 0.000 0.000 0.235 93 R C 2.181 178.423 176.300 -0.096 0.000 1.127 93 R CA 1.790 57.838 56.100 -0.087 0.000 0.968 93 R CB -0.622 29.637 30.300 -0.069 0.000 0.861 93 R HN 0.525 nan 8.270 nan 0.000 0.440 94 T N 0.532 115.010 114.554 -0.126 0.000 2.857 94 T HA -0.039 4.311 4.350 0.000 0.000 0.266 94 T C 1.905 176.495 174.700 -0.184 0.000 1.048 94 T CA 1.177 63.188 62.100 -0.148 0.000 1.139 94 T CB -0.105 68.667 68.868 -0.160 0.000 0.874 94 T HN 0.357 nan 8.240 nan 0.000 0.455 95 A N 1.511 124.189 122.820 -0.238 0.000 1.902 95 A HA 0.185 4.505 4.320 0.000 0.000 0.217 95 A C 2.619 180.154 177.584 -0.082 0.000 1.181 95 A CA 1.772 53.692 52.037 -0.195 0.000 0.623 95 A CB -1.081 17.785 19.000 -0.224 0.000 0.818 95 A HN 0.488 nan 8.150 nan 0.000 0.443 96 A N -0.605 122.172 122.820 -0.072 0.000 1.873 96 A HA 0.014 4.334 4.320 0.000 0.000 0.215 96 A C 2.238 179.840 177.584 0.030 0.000 1.186 96 A CA 1.799 53.833 52.037 -0.004 0.000 0.616 96 A CB -0.959 18.029 19.000 -0.019 0.000 0.823 96 A HN 0.386 nan 8.150 nan 0.000 0.442 97 V N -0.347 119.552 119.914 -0.025 0.000 2.358 97 V HA -0.212 3.908 4.120 0.000 0.000 0.246 97 V C 2.735 178.773 176.094 -0.094 0.000 1.047 97 V CA 2.437 64.716 62.300 -0.036 0.000 1.035 97 V CB -1.246 30.545 31.823 -0.053 0.000 0.658 97 V HN 0.594 nan 8.190 nan 0.000 0.452 98 T N -1.174 113.279 114.554 -0.169 0.000 2.720 98 T HA -0.271 4.079 4.350 0.000 0.000 0.268 98 T C 1.851 176.304 174.700 -0.412 0.000 1.037 98 T CA 2.156 64.026 62.100 -0.383 0.000 1.144 98 T CB -0.370 68.253 68.868 -0.409 0.000 0.864 98 T HN 0.709 nan 8.240 nan 0.000 0.444 99 H N 1.535 120.493 119.070 -0.186 0.000 2.352 99 H HA -0.031 4.525 4.556 0.000 0.000 0.299 99 H C 2.411 177.794 175.328 0.091 0.000 1.097 99 H CA 1.832 57.899 56.048 0.032 0.000 1.311 99 H CB -0.210 29.599 29.762 0.078 0.000 1.377 99 H HN 0.250 nan 8.280 nan 0.000 0.504 100 N N 0.155 118.935 118.700 0.133 0.000 2.120 100 N HA -0.156 4.584 4.740 0.000 0.000 0.188 100 N C 2.064 177.578 175.510 0.007 0.000 1.024 100 N CA 1.269 54.378 53.050 0.099 0.000 0.852 100 N CB -0.173 38.362 38.487 0.079 0.000 1.003 100 N HN 0.408 nan 8.380 nan 0.000 0.424 101 L N 0.761 121.937 121.223 -0.078 0.000 2.046 101 L HA -0.128 4.212 4.340 0.000 0.000 0.208 101 L C 1.830 178.705 176.870 0.009 0.000 1.077 101 L CA 1.576 56.377 54.840 -0.065 0.000 0.747 101 L CB -1.034 40.945 42.059 -0.133 0.000 0.896 101 L HN 0.162 nan 8.230 nan 0.000 0.432 102 Y N -1.649 118.518 120.300 -0.222 0.000 2.337 102 Y HA -0.073 4.477 4.550 0.000 0.000 0.293 102 Y C 1.628 177.131 175.900 -0.661 0.000 1.123 102 Y CA 0.690 58.500 58.100 -0.483 0.000 1.201 102 Y CB -0.721 37.324 38.460 -0.692 0.000 1.011 102 Y HN 0.277 nan 8.280 nan 0.000 0.545 103 Y N -1.099 119.163 120.300 -0.065 0.000 2.527 103 Y HA 0.212 4.762 4.550 0.000 0.000 0.247 103 Y C 0.367 176.248 175.900 -0.031 0.000 1.138 103 Y CA -0.460 57.583 58.100 -0.094 0.000 1.228 103 Y CB 0.478 38.795 38.460 -0.239 0.000 1.252 103 Y HN -0.071 nan 8.280 nan 0.000 0.531 104 D N 2.216 122.676 120.400 0.099 0.000 2.708 104 D HA -0.215 4.425 4.640 0.000 0.000 0.236 104 D C -0.176 176.179 176.300 0.091 0.000 1.146 104 D CA 1.665 55.710 54.000 0.075 0.000 0.662 104 D CB -0.689 40.144 40.800 0.055 0.000 1.059 104 D HN 0.749 nan 8.370 nan 0.000 0.428 105 E N -1.791 118.486 120.200 0.129 0.000 2.442 105 E HA 0.497 4.847 4.350 0.000 0.000 0.278 105 E C -1.385 175.297 176.600 0.136 0.000 1.082 105 E CA -1.096 55.371 56.400 0.112 0.000 0.861 105 E CB 0.501 30.278 29.700 0.129 0.000 1.462 105 E HN -0.113 nan 8.360 nan 0.000 0.458 106 D N 0.843 121.251 120.400 0.013 0.000 2.264 106 D HA 0.313 4.953 4.640 0.000 0.000 0.249 106 D C -0.444 175.827 176.300 -0.049 0.000 1.070 106 D CA -0.343 53.591 54.000 -0.110 0.000 0.912 106 D CB 1.223 41.714 40.800 -0.515 0.000 1.193 106 D HN 0.424 nan 8.370 nan 0.000 0.427 107 I N 1.733 122.278 120.570 -0.043 0.000 2.441 107 I HA 0.057 4.227 4.170 0.000 0.000 0.287 107 I C 0.241 176.297 176.117 -0.102 0.000 1.049 107 I CA -0.386 60.671 61.300 -0.404 0.000 1.381 107 I CB 0.239 38.029 38.000 -0.351 0.000 1.409 107 I HN 0.190 nan 8.210 nan 0.000 0.523 108 N N 4.701 123.279 118.700 -0.204 0.000 2.454 108 N HA -0.014 4.726 4.740 0.000 0.000 0.254 108 N C 1.197 176.656 175.510 -0.085 0.000 1.228 108 N CA -0.434 52.562 53.050 -0.090 0.000 0.900 108 N CB 1.317 39.742 38.487 -0.105 0.000 1.089 108 N HN 0.474 nan 8.380 nan 0.000 0.449 109 V N 1.800 121.706 119.914 -0.014 0.000 2.324 109 V HA -0.264 3.856 4.120 0.000 0.000 0.250 109 V C 2.228 178.204 176.094 -0.197 0.000 1.060 109 V CA 1.673 63.958 62.300 -0.024 0.000 1.042 109 V CB -0.547 31.380 31.823 0.173 0.000 0.650 109 V HN 0.781 nan 8.190 nan 0.000 0.450 110 E N 0.176 120.262 120.200 -0.189 0.000 2.072 110 E HA -0.181 4.169 4.350 0.000 0.000 0.191 110 E C 2.428 178.754 176.600 -0.457 0.000 0.985 110 E CA 1.563 57.669 56.400 -0.489 0.000 0.801 110 E CB -0.046 29.588 29.700 -0.110 0.000 0.750 110 E HN 0.618 nan 8.360 nan 0.000 0.452 111 S N 1.444 116.983 115.700 -0.268 0.000 2.356 111 S HA -0.140 4.330 4.470 0.000 0.000 0.223 111 S C 1.858 176.301 174.600 -0.262 0.000 1.032 111 S CA 0.803 58.865 58.200 -0.229 0.000 1.005 111 S CB -0.351 62.732 63.200 -0.194 0.000 0.867 111 S HN 0.324 nan 8.310 nan 0.000 0.449 112 L N 1.864 122.929 121.223 -0.264 0.000 2.042 112 L HA -0.136 4.204 4.340 0.000 0.000 0.210 112 L C 2.062 178.751 176.870 -0.302 0.000 1.076 112 L CA 2.021 56.722 54.840 -0.232 0.000 0.749 112 L CB -1.916 40.015 42.059 -0.213 0.000 0.893 112 L HN 0.297 nan 8.230 nan 0.000 0.432 113 T N -0.207 114.054 114.554 -0.489 0.000 2.708 113 T HA -0.231 4.119 4.350 0.000 0.000 0.266 113 T C 1.730 175.963 174.700 -0.779 0.000 1.037 113 T CA 1.719 63.410 62.100 -0.681 0.000 1.146 113 T CB -0.129 68.077 68.868 -1.104 0.000 0.865 113 T HN 0.323 nan 8.240 nan 0.000 0.435 114 Q N 1.249 120.537 119.800 -0.853 0.000 2.135 114 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 114 Q C 2.394 178.253 176.000 -0.235 0.000 0.981 114 Q CA 1.939 57.404 55.803 -0.564 0.000 0.856 114 Q CB -0.779 27.786 28.738 -0.289 0.000 0.902 114 Q HN 0.443 nan 8.270 nan 0.000 0.425 115 S N -1.508 114.091 115.700 -0.168 0.000 2.356 115 S HA -0.098 4.372 4.470 0.000 0.000 0.223 115 S C 1.828 176.428 174.600 0.000 0.000 1.032 115 S CA 1.302 59.507 58.200 0.009 0.000 1.005 115 S CB -0.378 62.869 63.200 0.078 0.000 0.867 115 S HN 0.305 nan 8.310 nan 0.000 0.449 116 V N 1.055 120.920 119.914 -0.082 0.000 2.343 116 V HA -0.184 3.936 4.120 0.000 0.000 0.247 116 V C 2.590 178.600 176.094 -0.140 0.000 1.051 116 V CA 1.798 64.012 62.300 -0.143 0.000 1.036 116 V CB -0.993 30.743 31.823 -0.146 0.000 0.654 116 V HN 0.662 nan 8.190 nan 0.000 0.451 117 C N 0.081 119.305 119.300 -0.126 0.000 2.437 117 C HA -0.087 4.373 4.460 0.000 0.000 0.283 117 C C 2.307 177.312 174.990 0.024 0.000 1.424 117 C CA 0.431 59.439 59.018 -0.017 0.000 1.782 117 C CB -1.202 26.566 27.740 0.046 0.000 1.833 117 C HN 0.579 nan 8.230 nan 0.000 0.532 118 D N 0.838 121.228 120.400 -0.017 0.000 2.269 118 D HA -0.025 4.615 4.640 0.000 0.000 0.208 118 D C 2.018 178.320 176.300 0.004 0.000 0.963 118 D CA 0.858 54.861 54.000 0.005 0.000 0.864 118 D CB -0.171 40.634 40.800 0.009 0.000 0.936 118 D HN 0.470 nan 8.370 nan 0.000 0.505 119 L N 0.337 121.548 121.223 -0.020 0.000 2.131 119 L HA -0.017 4.323 4.340 0.000 0.000 0.206 119 L C 2.534 179.509 176.870 0.175 0.000 1.087 119 L CA 0.633 55.505 54.840 0.054 0.000 0.767 119 L CB -0.563 41.542 42.059 0.077 0.000 0.917 119 L HN -0.059 nan 8.230 nan 0.000 0.441 120 A N 1.113 124.076 122.820 0.238 0.000 1.883 120 A HA -0.280 4.040 4.320 0.000 0.000 0.222 120 A C 2.049 179.771 177.584 0.230 0.000 1.339 120 A CA 2.161 54.356 52.037 0.264 0.000 0.692 120 A CB -1.124 17.999 19.000 0.205 0.000 0.845 120 A HN 0.425 nan 8.150 nan 0.000 0.467 121 L N -0.826 120.500 121.223 0.172 0.000 2.627 121 L HA 0.047 4.387 4.340 0.000 0.000 0.233 121 L C 0.944 177.733 176.870 -0.136 0.000 1.144 121 L CA -0.083 54.823 54.840 0.111 0.000 0.892 121 L CB -0.257 41.793 42.059 -0.015 0.000 1.039 121 L HN 0.301 nan 8.230 nan 0.000 0.442 122 R N 1.265 121.761 120.500 -0.007 0.000 4.860 122 R HA 0.155 4.495 4.340 0.000 0.000 0.191 122 R C -0.574 175.705 176.300 -0.034 0.000 1.936 122 R CA -0.012 56.046 56.100 -0.071 0.000 1.609 122 R CB -0.487 29.798 30.300 -0.024 0.000 1.392 122 R HN 0.141 nan 8.270 nan 0.000 0.844 126 R N 2.224 122.696 120.500 -0.045 0.000 2.853 126 R HA 0.144 4.485 4.340 0.000 0.000 0.238 126 R C -0.290 175.988 176.300 -0.037 0.000 1.538 126 R CA -0.445 55.623 56.100 -0.055 0.000 1.166 126 R CB -0.219 30.013 30.300 -0.113 0.000 1.201 126 R HN 0.106 nan 8.270 nan 0.000 0.606 127 L N 4.303 125.516 121.223 -0.017 0.000 2.302 127 L HA 0.407 4.747 4.340 0.000 0.000 0.285 127 L C -0.730 176.138 176.870 -0.004 0.000 1.090 127 L CA -0.114 54.722 54.840 -0.007 0.000 0.866 127 L CB 0.377 42.435 42.059 -0.001 0.000 1.244 127 L HN 0.744 nan 8.230 nan 0.000 0.435 128 M N 2.646 122.246 119.600 0.000 0.000 2.342 128 M HA 0.109 4.589 4.480 0.000 0.000 0.260 128 M C 0.502 176.816 176.300 0.022 0.000 1.023 128 M CA -0.025 55.266 55.300 -0.014 0.000 0.919 128 M CB 1.888 34.453 32.600 -0.058 0.000 2.048 128 M HN 0.540 nan 8.290 nan 0.000 0.479 129 S N 3.996 119.696 115.700 -0.001 0.000 2.447 129 S HA 0.047 4.517 4.470 0.000 0.000 0.233 129 S C 0.516 175.120 174.600 0.007 0.000 1.006 129 S CA 0.778 58.986 58.200 0.014 0.000 0.957 129 S CB -0.091 63.107 63.200 -0.003 0.000 0.773 129 S HN 0.805 nan 8.310 nan 0.000 0.507 130 R N -0.794 119.653 120.500 -0.087 0.000 2.752 130 R HA 0.674 5.014 4.340 0.000 0.000 0.271 130 R C -3.673 172.306 176.300 -0.535 0.000 1.026 130 R CA -2.199 53.740 56.100 -0.269 0.000 0.901 130 R CB -0.008 30.178 30.300 -0.190 0.000 1.243 130 R HN -0.041 nan 8.270 nan 0.000 0.463 131 P HA 0.149 nan 4.420 nan 0.000 0.274 131 P C -0.884 176.153 177.300 -0.438 0.000 1.256 131 P CA -0.311 62.289 63.100 -0.833 0.000 0.795 131 P CB 0.295 31.492 31.700 -0.839 0.000 1.038 132 F N -0.437 119.426 119.950 -0.144 0.000 2.459 132 F HA 0.332 4.859 4.527 -0.000 0.000 0.346 132 F C 1.808 177.567 175.800 -0.069 0.000 1.128 132 F CA 0.210 58.164 58.000 -0.077 0.000 1.268 132 F CB 0.276 39.249 39.000 -0.045 0.000 1.161 132 F HN 0.286 nan 8.300 nan 0.000 0.583 133 G N 1.976 110.873 108.800 0.161 0.000 4.125 133 G HA2 0.416 4.376 3.960 0.000 0.000 0.301 133 G HA3 0.416 4.376 3.960 0.000 0.000 0.301 133 G C -1.218 173.730 174.900 0.081 0.000 1.273 133 G CA -0.103 45.047 45.100 0.084 0.000 1.095 133 G HN 0.499 nan 8.290 nan 0.000 0.582 134 V N -0.372 119.598 119.914 0.094 0.000 2.969 134 V HA 0.815 4.935 4.120 0.000 0.000 0.304 134 V C -0.980 175.145 176.094 0.052 0.000 1.192 134 V CA -0.499 61.833 62.300 0.053 0.000 0.962 134 V CB 1.928 33.759 31.823 0.014 0.000 1.045 134 V HN 0.541 nan 8.190 nan 0.000 0.428 135 A N 6.265 129.127 122.820 0.070 0.000 2.311 135 A HA 0.986 5.306 4.320 0.000 0.000 0.334 135 A C -1.181 176.458 177.584 0.091 0.000 1.139 135 A CA -0.692 51.412 52.037 0.113 0.000 0.830 135 A CB 1.320 20.469 19.000 0.249 0.000 1.234 135 A HN 0.931 nan 8.150 nan 0.000 0.483 136 L N 0.552 121.845 121.223 0.117 0.000 2.371 136 L HA 0.522 4.862 4.340 0.000 0.000 0.262 136 L C -1.081 175.883 176.870 0.157 0.000 1.006 136 L CA -0.476 54.412 54.840 0.080 0.000 0.818 136 L CB 2.035 44.094 42.059 0.001 0.000 1.354 136 L HN 0.557 nan 8.230 nan 0.000 0.415 137 L N 3.381 124.662 121.223 0.096 0.000 2.294 137 L HA 0.469 4.809 4.340 0.000 0.000 0.283 137 L C -1.007 175.920 176.870 0.095 0.000 1.015 137 L CA -0.525 54.380 54.840 0.110 0.000 0.831 137 L CB 1.647 43.730 42.059 0.040 0.000 1.217 137 L HN 0.378 nan 8.230 nan 0.000 0.420 138 I N 3.466 124.125 120.570 0.149 0.000 2.321 138 I HA 0.552 4.722 4.170 0.000 0.000 0.291 138 I C 0.310 176.539 176.117 0.186 0.000 0.998 138 I CA 0.061 61.431 61.300 0.117 0.000 1.227 138 I CB 1.678 39.727 38.000 0.082 0.000 1.368 138 I HN 0.542 nan 8.210 nan 0.000 0.466 139 A N 4.224 127.121 122.820 0.129 0.000 2.386 139 A HA 1.004 5.324 4.320 0.000 0.000 0.311 139 A C -0.109 177.575 177.584 0.166 0.000 1.068 139 A CA -0.123 52.013 52.037 0.165 0.000 0.743 139 A CB 1.498 20.592 19.000 0.156 0.000 1.258 139 A HN 0.856 nan 8.150 nan 0.000 0.429 140 G N 0.255 109.184 108.800 0.215 0.000 2.490 140 G HA2 0.546 4.506 3.960 0.000 0.000 0.308 140 G HA3 0.546 4.506 3.960 0.000 0.000 0.308 140 G C -1.765 173.317 174.900 0.304 0.000 1.286 140 G CA -0.388 44.845 45.100 0.222 0.000 0.825 140 G HN 1.149 nan 8.290 nan 0.000 0.479 141 H N 0.222 119.388 119.070 0.159 0.000 2.930 141 H HA 0.640 5.196 4.556 0.000 0.000 0.371 141 H C -1.763 173.605 175.328 0.067 0.000 1.169 141 H CA -0.106 55.948 56.048 0.011 0.000 1.157 141 H CB 2.685 32.318 29.762 -0.216 0.000 1.789 141 H HN 0.798 nan 8.280 nan 0.000 0.547 142 D N 1.632 121.570 120.400 -0.769 0.000 2.655 142 D HA 0.330 4.970 4.640 0.000 0.000 0.229 142 D C 0.401 176.360 176.300 -0.567 0.000 1.229 142 D CA -0.180 53.568 54.000 -0.420 0.000 0.807 142 D CB 0.927 41.655 40.800 -0.120 0.000 1.514 142 D HN 0.478 nan 8.370 nan 0.000 0.444 143 A N 0.903 123.577 122.820 -0.243 0.000 1.978 143 A HA -0.177 4.143 4.320 0.000 0.000 0.220 143 A C 1.225 178.741 177.584 -0.113 0.000 1.170 143 A CA 1.553 53.513 52.037 -0.128 0.000 0.636 143 A CB -0.656 18.320 19.000 -0.040 0.000 0.810 143 A HN 0.669 nan 8.150 nan 0.000 0.448 144 D N -0.875 119.459 120.400 -0.110 0.000 2.349 144 D HA 0.211 4.851 4.640 0.000 0.000 0.224 144 D C 0.957 177.222 176.300 -0.059 0.000 1.029 144 D CA 0.910 54.871 54.000 -0.064 0.000 0.879 144 D CB 0.336 41.110 40.800 -0.044 0.000 0.906 144 D HN 0.489 nan 8.370 nan 0.000 0.528 145 G N -0.318 108.331 108.800 -0.251 0.000 2.933 145 G HA2 0.277 4.237 3.960 0.000 0.000 0.203 145 G HA3 0.277 4.237 3.960 0.000 0.000 0.203 145 G C -1.427 173.321 174.900 -0.253 0.000 1.170 145 G CA -0.743 44.152 45.100 -0.341 0.000 0.880 145 G HN -0.043 nan 8.290 nan 0.000 0.573 146 Y N 1.349 121.776 120.300 0.212 0.000 2.425 146 Y HA 0.509 5.059 4.550 0.000 0.000 0.331 146 Y C 0.886 176.838 175.900 0.086 0.000 1.157 146 Y CA 0.487 58.705 58.100 0.197 0.000 1.372 146 Y CB 0.813 39.394 38.460 0.202 0.000 1.253 146 Y HN 0.268 nan 8.280 nan 0.000 0.536 147 Q N 2.239 122.175 119.800 0.226 0.000 2.416 147 Q HA 0.647 4.987 4.340 0.000 0.000 0.281 147 Q C -1.935 174.070 176.000 0.008 0.000 1.067 147 Q CA -1.178 54.644 55.803 0.032 0.000 0.809 147 Q CB 3.046 31.796 28.738 0.020 0.000 1.418 147 Q HN 0.553 nan 8.270 nan 0.000 0.411 148 L N 1.569 122.677 121.223 -0.191 0.000 2.409 148 L HA 0.687 5.027 4.340 0.000 0.000 0.272 148 L C -2.036 174.698 176.870 -0.227 0.000 0.980 148 L CA -0.150 54.646 54.840 -0.073 0.000 0.826 148 L CB 1.213 43.266 42.059 -0.010 0.000 1.268 148 L HN 0.552 nan 8.230 nan 0.000 0.407 149 F N 3.033 123.096 119.950 0.188 0.000 2.563 149 F HA 0.451 4.978 4.527 0.000 0.000 0.316 149 F C -0.330 175.653 175.800 0.306 0.000 1.076 149 F CA -0.531 57.634 58.000 0.275 0.000 0.921 149 F CB 1.767 40.892 39.000 0.208 0.000 1.209 149 F HN 0.505 nan 8.300 nan 0.000 0.462 150 H N 1.829 121.196 119.070 0.495 0.000 2.638 150 H HA 0.734 5.290 4.556 0.000 0.000 0.303 150 H C -1.357 174.180 175.328 0.349 0.000 1.034 150 H CA -0.809 55.426 56.048 0.312 0.000 1.225 150 H CB 0.979 30.883 29.762 0.236 0.000 1.394 150 H HN 0.790 nan 8.280 nan 0.000 0.477 151 A N 5.531 128.442 122.820 0.152 0.000 2.260 151 A HA 0.313 4.633 4.320 0.000 0.000 0.314 151 A C -0.315 177.213 177.584 -0.094 0.000 1.257 151 A CA -0.680 51.383 52.037 0.042 0.000 0.871 151 A CB 0.628 19.643 19.000 0.026 0.000 1.166 151 A HN 0.864 nan 8.150 nan 0.000 0.522 152 E N 2.781 122.909 120.200 -0.120 0.000 2.232 152 E HA 0.325 4.675 4.350 0.000 0.000 0.264 152 E C -2.037 174.591 176.600 0.048 0.000 0.973 152 E CA -1.952 54.404 56.400 -0.074 0.000 0.849 152 E CB 1.144 30.780 29.700 -0.107 0.000 1.198 152 E HN 0.337 nan 8.360 nan 0.000 0.407 153 P HA -0.120 nan 4.420 nan 0.000 0.236 153 P C 0.913 178.279 177.300 0.110 0.000 1.172 153 P CA 0.894 64.074 63.100 0.133 0.000 0.759 153 P CB 0.134 31.889 31.700 0.093 0.000 0.843 154 S N -2.173 113.581 115.700 0.090 0.000 2.470 154 S HA 0.193 4.663 4.470 0.000 0.000 0.225 154 S C 1.821 176.489 174.600 0.113 0.000 1.006 154 S CA 0.833 59.091 58.200 0.097 0.000 0.934 154 S CB -0.927 62.319 63.200 0.075 0.000 0.778 154 S HN 0.259 nan 8.310 nan 0.000 0.517 155 G N 1.024 109.894 108.800 0.117 0.000 2.238 155 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 155 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 155 G C 0.294 175.282 174.900 0.147 0.000 0.996 155 G CA 0.133 45.309 45.100 0.127 0.000 0.632 155 G HN 1.203 nan 8.290 nan 0.000 0.503 156 T N -0.259 114.356 114.554 0.102 0.000 2.913 156 T HA 0.713 5.063 4.350 0.000 0.000 0.287 156 T C -0.196 174.584 174.700 0.134 0.000 1.008 156 T CA 0.023 62.148 62.100 0.041 0.000 1.067 156 T CB 1.561 70.416 68.868 -0.021 0.000 0.996 156 T HN 1.483 nan 8.240 nan 0.000 0.513 157 F N -0.231 119.698 119.950 -0.035 0.000 2.581 157 F HA 0.750 5.277 4.527 0.000 0.000 0.311 157 F C -1.763 174.099 175.800 0.103 0.000 1.113 157 F CA -1.778 56.257 58.000 0.059 0.000 0.935 157 F CB 1.098 40.109 39.000 0.018 0.000 1.232 157 F HN 0.540 nan 8.300 nan 0.000 0.445 158 Y N 1.848 122.339 120.300 0.319 0.000 2.468 158 Y HA 0.572 5.123 4.550 0.000 0.000 0.342 158 Y C -0.090 176.011 175.900 0.335 0.000 1.021 158 Y CA -0.957 57.256 58.100 0.188 0.000 1.079 158 Y CB 1.991 40.517 38.460 0.109 0.000 1.226 158 Y HN 0.754 nan 8.280 nan 0.000 0.460 159 R N 2.508 123.138 120.500 0.217 0.000 2.312 159 R HA 0.439 4.779 4.340 0.000 0.000 0.311 159 R C -1.878 174.300 176.300 -0.204 0.000 1.004 159 R CA -0.269 55.755 56.100 -0.127 0.000 0.902 159 R CB 0.560 30.688 30.300 -0.287 0.000 1.073 159 R HN 0.708 nan 8.270 nan 0.000 0.457 160 Y N 1.447 121.644 120.300 -0.172 0.000 2.570 160 Y HA 0.252 4.802 4.550 0.000 0.000 0.345 160 Y C 0.738 176.460 175.900 -0.296 0.000 1.014 160 Y CA -0.710 57.273 58.100 -0.194 0.000 1.063 160 Y CB 2.329 40.702 38.460 -0.145 0.000 1.272 160 Y HN 0.662 nan 8.280 nan 0.000 0.477 161 N N 0.638 119.154 118.700 -0.305 0.000 2.368 161 N HA 0.328 5.068 4.740 0.000 0.000 0.176 161 N C -0.563 174.648 175.510 -0.497 0.000 1.021 161 N CA 0.637 53.305 53.050 -0.638 0.000 0.888 161 N CB 0.405 37.913 38.487 -1.631 0.000 0.995 161 N HN 0.566 nan 8.380 nan 0.000 0.437 162 A N 0.310 122.939 122.820 -0.319 0.000 2.589 162 A HA 0.705 5.025 4.320 0.000 0.000 0.296 162 A C -1.498 175.995 177.584 -0.151 0.000 1.062 162 A CA -0.514 51.425 52.037 -0.164 0.000 0.686 162 A CB 1.786 20.715 19.000 -0.119 0.000 1.282 162 A HN 0.000 nan 8.150 nan 0.000 0.404 163 K N 0.179 120.452 120.400 -0.212 0.000 2.572 163 K HA 0.751 5.071 4.320 0.000 0.000 0.263 163 K C -1.439 174.973 176.600 -0.312 0.000 0.932 163 K CA 0.494 56.530 56.287 -0.417 0.000 0.838 163 K CB 1.957 33.983 32.500 -0.790 0.000 1.366 163 K HN 1.820 nan 8.250 nan 0.000 0.425 164 A N 4.320 126.947 122.820 -0.322 0.000 2.371 164 A HA 0.857 5.177 4.320 0.000 0.000 0.311 164 A C -0.846 176.575 177.584 -0.272 0.000 1.068 164 A CA -0.776 51.123 52.037 -0.229 0.000 0.744 164 A CB 0.358 19.270 19.000 -0.145 0.000 1.239 164 A HN 0.773 nan 8.150 nan 0.000 0.435 165 I N -0.844 119.597 120.570 -0.215 0.000 2.828 165 I HA 0.968 5.138 4.170 0.000 0.000 0.302 165 I C 0.199 176.260 176.117 -0.093 0.000 1.101 165 I CA -0.410 60.779 61.300 -0.186 0.000 1.031 165 I CB 2.219 40.096 38.000 -0.205 0.000 1.231 165 I HN 1.677 nan 8.210 nan 0.000 0.427 166 G N 2.949 111.715 108.800 -0.055 0.000 2.434 166 G HA2 -0.121 3.839 3.960 0.000 0.000 0.671 166 G HA3 -0.121 3.839 3.960 0.000 0.000 0.671 166 G C 0.314 175.198 174.900 -0.026 0.000 1.280 166 G CA -0.004 45.079 45.100 -0.030 0.000 0.975 166 G HN 1.427 nan 8.290 nan 0.000 0.510 167 S N -1.076 114.614 115.700 -0.016 0.000 2.372 167 S HA 0.015 4.485 4.470 0.000 0.000 0.227 167 S C 2.160 176.750 174.600 -0.018 0.000 1.044 167 S CA 2.388 60.580 58.200 -0.013 0.000 1.050 167 S CB -0.508 62.687 63.200 -0.009 0.000 0.901 167 S HN 2.287 nan 8.310 nan 0.000 0.447 168 G N 0.891 109.677 108.800 -0.024 0.000 3.591 168 G HA2 0.381 4.341 3.960 0.000 0.000 0.282 168 G HA3 0.381 4.341 3.960 0.000 0.000 0.282 168 G C 1.075 175.953 174.900 -0.037 0.000 1.238 168 G CA 0.270 45.355 45.100 -0.025 0.000 0.993 168 G HN 0.651 nan 8.290 nan 0.000 0.542 169 S N 1.063 116.735 115.700 -0.046 0.000 2.371 169 S HA -0.148 4.322 4.470 0.000 0.000 0.224 169 S C 2.090 176.655 174.600 -0.058 0.000 1.029 169 S CA 1.286 59.445 58.200 -0.068 0.000 0.978 169 S CB -0.171 62.975 63.200 -0.090 0.000 0.833 169 S HN 0.483 nan 8.310 nan 0.000 0.466 170 E N 2.596 122.772 120.200 -0.039 0.000 2.085 170 E HA -0.090 4.260 4.350 0.000 0.000 0.194 170 E C 2.133 178.718 176.600 -0.025 0.000 0.994 170 E CA 1.592 57.975 56.400 -0.029 0.000 0.801 170 E CB -1.463 28.227 29.700 -0.016 0.000 0.743 170 E HN 0.554 nan 8.360 nan 0.000 0.453 171 G N 1.576 110.363 108.800 -0.022 0.000 2.434 171 G HA2 -0.141 3.819 3.960 0.000 0.000 0.214 171 G HA3 -0.141 3.819 3.960 0.000 0.000 0.214 171 G C 1.898 176.787 174.900 -0.019 0.000 1.202 171 G CA 1.818 46.908 45.100 -0.016 0.000 0.788 171 G HN 0.508 nan 8.290 nan 0.000 0.539 172 A N 0.070 122.874 122.820 -0.027 0.000 1.940 172 A HA -0.154 4.166 4.320 0.000 0.000 0.219 172 A C 2.323 179.887 177.584 -0.033 0.000 1.176 172 A CA 2.424 54.444 52.037 -0.030 0.000 0.631 172 A CB -0.467 18.508 19.000 -0.042 0.000 0.814 172 A HN 0.431 nan 8.150 nan 0.000 0.446 173 Q N -0.287 119.484 119.800 -0.047 0.000 2.079 173 Q HA 0.006 4.346 4.340 0.000 0.000 0.200 173 Q C 2.085 178.074 176.000 -0.017 0.000 0.974 173 Q CA 2.003 57.776 55.803 -0.050 0.000 0.840 173 Q CB -0.623 28.073 28.738 -0.070 0.000 0.898 173 Q HN 0.565 nan 8.270 nan 0.000 0.430 174 A N 0.029 122.842 122.820 -0.011 0.000 1.908 174 A HA -0.226 4.094 4.320 0.000 0.000 0.218 174 A C 2.042 179.634 177.584 0.013 0.000 1.181 174 A CA 1.841 53.879 52.037 0.003 0.000 0.627 174 A CB -0.724 18.276 19.000 0.000 0.000 0.818 174 A HN 0.433 nan 8.150 nan 0.000 0.445 175 E N 0.118 120.324 120.200 0.010 0.000 2.031 175 E HA -0.128 4.223 4.350 0.000 0.000 0.193 175 E C 1.904 178.527 176.600 0.038 0.000 0.994 175 E CA 1.270 57.681 56.400 0.019 0.000 0.800 175 E CB -0.423 29.283 29.700 0.010 0.000 0.752 175 E HN 0.590 nan 8.360 nan 0.000 0.447 176 L N 0.091 121.336 121.223 0.037 0.000 2.127 176 L HA -0.201 4.139 4.340 0.000 0.000 0.211 176 L C 2.378 179.315 176.870 0.112 0.000 1.089 176 L CA 0.479 55.363 54.840 0.072 0.000 0.757 176 L CB -0.485 41.592 42.059 0.031 0.000 0.899 176 L HN 0.271 nan 8.230 nan 0.000 0.434 177 L N 0.319 121.586 121.223 0.073 0.000 2.012 177 L HA -0.223 4.117 4.340 0.000 0.000 0.210 177 L C 2.234 179.171 176.870 0.111 0.000 1.073 177 L CA 1.946 56.837 54.840 0.085 0.000 0.748 177 L CB -1.110 40.978 42.059 0.048 0.000 0.891 177 L HN 0.444 nan 8.230 nan 0.000 0.431 178 N N -0.659 118.090 118.700 0.081 0.000 2.376 178 N HA -0.087 4.653 4.740 0.000 0.000 0.177 178 N C 1.500 177.052 175.510 0.071 0.000 1.024 178 N CA 0.526 53.617 53.050 0.068 0.000 0.893 178 N CB 0.145 38.656 38.487 0.041 0.000 0.980 178 N HN 0.390 nan 8.380 nan 0.000 0.439 179 E N -0.452 119.801 120.200 0.088 0.000 2.318 179 E HA -0.025 4.325 4.350 0.000 0.000 0.193 179 E C 0.559 177.210 176.600 0.085 0.000 0.998 179 E CA -0.052 56.390 56.400 0.069 0.000 0.859 179 E CB 0.253 29.990 29.700 0.062 0.000 0.812 179 E HN 0.331 nan 8.360 nan 0.000 0.492 185 T N -1.178 113.329 114.554 -0.077 0.000 2.927 185 T HA 0.378 4.728 4.350 0.000 0.000 0.281 185 T C 0.772 175.445 174.700 -0.044 0.000 0.998 185 T CA -0.658 61.410 62.100 -0.054 0.000 1.019 185 T CB 1.557 70.399 68.868 -0.044 0.000 1.061 185 T HN 0.489 nan 8.240 nan 0.000 0.518 186 L N 1.011 122.207 121.223 -0.045 0.000 2.042 186 L HA -0.003 4.337 4.340 0.000 0.000 0.210 186 L C 2.570 179.438 176.870 -0.004 0.000 1.076 186 L CA 1.838 56.657 54.840 -0.034 0.000 0.749 186 L CB -0.789 41.246 42.059 -0.040 0.000 0.893 186 L HN 0.731 nan 8.230 nan 0.000 0.432 187 K N -0.530 119.865 120.400 -0.008 0.000 2.097 187 K HA -0.168 4.152 4.320 0.000 0.000 0.205 187 K C 1.962 178.563 176.600 0.000 0.000 1.050 187 K CA 1.688 57.975 56.287 0.001 0.000 0.938 187 K CB -0.088 32.405 32.500 -0.011 0.000 0.718 187 K HN 0.534 nan 8.250 nan 0.000 0.442 188 E N 0.449 120.640 120.200 -0.015 0.000 2.077 188 E HA -0.170 4.180 4.350 0.000 0.000 0.193 188 E C 2.040 178.637 176.600 -0.006 0.000 0.989 188 E CA 1.006 57.394 56.400 -0.019 0.000 0.800 188 E CB -0.095 29.580 29.700 -0.042 0.000 0.746 188 E HN 0.278 nan 8.360 nan 0.000 0.452 189 A N 1.673 124.493 122.820 -0.001 0.000 1.883 189 A HA -0.268 4.052 4.320 0.000 0.000 0.217 189 A C 1.956 179.553 177.584 0.022 0.000 1.186 189 A CA 1.668 53.717 52.037 0.021 0.000 0.624 189 A CB -0.500 18.515 19.000 0.025 0.000 0.822 189 A HN 0.185 nan 8.150 nan 0.000 0.444 190 E N -0.531 119.686 120.200 0.028 0.000 2.023 190 E HA -0.214 4.136 4.350 0.000 0.000 0.196 190 E C 1.892 178.511 176.600 0.032 0.000 1.003 190 E CA 1.307 57.733 56.400 0.043 0.000 0.809 190 E CB -0.332 29.427 29.700 0.100 0.000 0.755 190 E HN 0.382 nan 8.360 nan 0.000 0.449 191 L N 0.622 121.860 121.223 0.026 0.000 2.042 191 L HA -0.178 4.162 4.340 0.000 0.000 0.210 191 L C 2.346 179.223 176.870 0.012 0.000 1.076 191 L CA 1.259 56.109 54.840 0.017 0.000 0.749 191 L CB -0.988 41.076 42.059 0.008 0.000 0.893 191 L HN 0.204 nan 8.230 nan 0.000 0.432 192 L N -1.098 120.133 121.223 0.013 0.000 2.017 192 L HA -0.155 4.185 4.340 0.000 0.000 0.208 192 L C 2.493 179.372 176.870 0.015 0.000 1.073 192 L CA 1.485 56.335 54.840 0.016 0.000 0.745 192 L CB -0.652 41.423 42.059 0.026 0.000 0.894 192 L HN 0.028 nan 8.230 nan 0.000 0.432 193 V N -0.952 118.969 119.914 0.012 0.000 2.343 193 V HA -0.257 3.864 4.120 0.000 0.000 0.247 193 V C 2.492 178.584 176.094 -0.004 0.000 1.051 193 V CA 1.268 63.568 62.300 -0.000 0.000 1.036 193 V CB -0.540 31.275 31.823 -0.014 0.000 0.654 193 V HN 0.336 nan 8.190 nan 0.000 0.451 194 L N 0.198 121.422 121.223 0.002 0.000 2.079 194 L HA -0.172 4.168 4.340 0.000 0.000 0.210 194 L C 2.391 179.262 176.870 0.002 0.000 1.081 194 L CA 1.949 56.791 54.840 0.003 0.000 0.752 194 L CB -1.009 41.058 42.059 0.013 0.000 0.896 194 L HN 0.345 nan 8.230 nan 0.000 0.433 195 K N -0.329 120.073 120.400 0.004 0.000 2.001 195 K HA -0.136 4.184 4.320 0.000 0.000 0.208 195 K C 2.016 178.616 176.600 0.000 0.000 1.048 195 K CA 1.386 57.675 56.287 0.003 0.000 0.932 195 K CB -0.055 32.447 32.500 0.004 0.000 0.715 195 K HN 0.237 nan 8.250 nan 0.000 0.437 196 I N 1.658 122.228 120.570 0.000 0.000 2.286 196 I HA -0.279 3.891 4.170 0.000 0.000 0.248 196 I C 2.449 178.560 176.117 -0.009 0.000 1.115 196 I CA 1.127 62.425 61.300 -0.004 0.000 1.392 196 I CB -0.750 37.247 38.000 -0.005 0.000 1.065 196 I HN 0.247 nan 8.210 nan 0.000 0.418 197 L N 0.861 122.078 121.223 -0.010 0.000 2.046 197 L HA -0.227 4.113 4.340 0.000 0.000 0.208 197 L C 2.755 179.620 176.870 -0.009 0.000 1.077 197 L CA 1.519 56.351 54.840 -0.012 0.000 0.747 197 L CB -0.519 41.532 42.059 -0.013 0.000 0.896 197 L HN 0.261 nan 8.230 nan 0.000 0.432 198 K N -0.136 120.261 120.400 -0.005 0.000 2.097 198 K HA -0.219 4.101 4.320 0.000 0.000 0.206 198 K C 2.086 178.683 176.600 -0.004 0.000 1.049 198 K CA 1.391 57.676 56.287 -0.003 0.000 0.933 198 K CB 0.049 32.549 32.500 -0.001 0.000 0.717 198 K HN 0.396 nan 8.250 nan 0.000 0.442 199 Q N -0.018 119.779 119.800 -0.004 0.000 2.079 199 Q HA -0.112 4.228 4.340 0.000 0.000 0.200 199 Q C 2.103 178.100 176.000 -0.006 0.000 0.974 199 Q CA 1.712 57.513 55.803 -0.004 0.000 0.840 199 Q CB 0.094 28.830 28.738 -0.004 0.000 0.898 199 Q HN 0.369 nan 8.270 nan 0.000 0.430 200 V N -2.912 116.996 119.914 -0.009 0.000 3.354 200 V HA 0.130 4.250 4.120 0.000 0.000 0.258 200 V C 1.032 177.121 176.094 -0.009 0.000 1.159 200 V CA 0.184 62.478 62.300 -0.010 0.000 1.125 200 V CB -0.260 31.554 31.823 -0.015 0.000 0.774 200 V HN 0.129 nan 8.190 nan 0.000 0.464 201 M N 1.874 121.469 119.600 -0.008 0.000 2.239 201 M HA 0.240 4.720 4.480 0.000 0.000 0.348 201 M C 0.624 176.921 176.300 -0.005 0.000 1.239 201 M CA 0.281 55.577 55.300 -0.007 0.000 1.114 201 M CB 0.451 33.047 32.600 -0.006 0.000 1.641 201 M HN 0.307 nan 8.290 nan 0.000 0.453 206 K N 1.967 122.367 120.400 -0.000 0.000 2.338 206 K HA 0.262 4.582 4.320 0.000 0.000 0.290 206 K C 0.154 176.755 176.600 0.001 0.000 1.069 206 K CA -0.312 55.975 56.287 -0.000 0.000 0.941 206 K CB 0.312 32.812 32.500 0.000 0.000 1.023 206 K HN 0.574 nan 8.250 nan 0.000 0.477 207 L N 5.556 126.779 121.223 0.000 0.000 2.559 207 L HA -0.029 4.311 4.340 0.000 0.000 0.274 207 L C -0.471 176.401 176.870 0.003 0.000 1.205 207 L CA 0.577 55.418 54.840 0.001 0.000 0.907 207 L CB 0.197 42.257 42.059 0.001 0.000 1.153 207 L HN 0.861 nan 8.230 nan 0.000 0.490 208 D N 3.574 123.977 120.400 0.005 0.000 2.652 208 D HA 0.112 4.752 4.640 0.000 0.000 0.285 208 D C -0.967 175.338 176.300 0.009 0.000 1.173 208 D CA -0.708 53.295 54.000 0.006 0.000 0.981 208 D CB 0.622 41.425 40.800 0.005 0.000 1.440 208 D HN 0.514 nan 8.370 nan 0.000 0.485 209 E N 0.861 121.068 120.200 0.012 0.000 1.858 209 E HA 0.369 4.719 4.350 0.000 0.000 0.278 209 E C 0.228 176.837 176.600 0.015 0.000 1.172 209 E CA -0.032 56.378 56.400 0.016 0.000 1.127 209 E CB -1.211 28.500 29.700 0.018 0.000 1.084 209 E HN 0.806 nan 8.360 nan 0.000 0.455 210 A N 2.401 125.223 122.820 0.003 0.000 2.864 210 A HA -0.255 4.065 4.320 0.000 0.000 0.544 210 A C -0.090 177.495 177.584 0.001 0.000 2.022 210 A CA 1.329 53.366 52.037 -0.001 0.000 2.336 210 A CB -0.476 18.523 19.000 -0.002 0.000 1.428 210 A HN 0.852 nan 8.150 nan 0.000 0.609 211 Q N 0.078 119.872 119.800 -0.010 0.000 2.315 211 Q HA 0.753 5.093 4.340 0.000 0.000 0.273 211 Q C -1.449 174.512 176.000 -0.065 0.000 1.053 211 Q CA -0.802 54.991 55.803 -0.017 0.000 0.817 211 Q CB 1.375 30.109 28.738 -0.007 0.000 1.326 211 Q HN 0.865 nan 8.270 nan 0.000 0.423 212 L N 1.728 122.883 121.223 -0.115 0.000 2.313 212 L HA 0.793 5.133 4.340 0.000 0.000 0.268 212 L C -0.447 176.053 176.870 -0.616 0.000 1.010 212 L CA -0.589 54.059 54.840 -0.320 0.000 0.814 212 L CB 2.168 44.036 42.059 -0.318 0.000 1.304 212 L HN 0.943 nan 8.230 nan 0.000 0.441 213 S N -0.126 115.066 115.700 -0.845 0.000 2.615 213 S HA 0.723 5.193 4.470 0.000 0.000 0.268 213 S C -0.999 173.204 174.600 -0.663 0.000 1.146 213 S CA -0.714 56.966 58.200 -0.866 0.000 0.818 213 S CB 1.472 64.382 63.200 -0.484 0.000 1.111 213 S HN 1.045 nan 8.310 nan 0.000 0.465 214 C N 0.774 119.798 119.300 -0.460 0.000 3.314 214 C HA 0.898 5.358 4.460 0.000 0.000 0.344 214 C C -1.674 173.272 174.990 -0.072 0.000 1.461 214 C CA -0.683 58.237 59.018 -0.163 0.000 1.249 214 C CB 0.787 28.510 27.740 -0.027 0.000 1.632 214 C HN 1.373 nan 8.230 nan 0.000 0.452 215 I N 2.867 123.486 120.570 0.081 0.000 2.571 215 I HA 0.690 4.860 4.170 0.000 0.000 0.289 215 I C -0.613 175.642 176.117 0.231 0.000 1.115 215 I CA 0.272 61.694 61.300 0.203 0.000 1.045 215 I CB 1.924 40.130 38.000 0.344 0.000 1.238 215 I HN 1.222 nan 8.210 nan 0.000 0.424 216 T N 3.021 117.711 114.554 0.227 0.000 2.893 216 T HA 0.381 4.731 4.350 0.000 0.000 0.291 216 T C 0.817 175.639 174.700 0.202 0.000 1.028 216 T CA -0.767 61.492 62.100 0.265 0.000 0.995 216 T CB 2.519 71.453 68.868 0.109 0.000 1.051 216 T HN 0.764 nan 8.240 nan 0.000 0.470 217 K N 0.776 121.223 120.400 0.078 0.000 2.074 217 K HA -0.247 4.073 4.320 0.000 0.000 0.209 217 K C 2.110 178.687 176.600 -0.038 0.000 1.048 217 K CA 1.789 57.935 56.287 -0.235 0.000 0.926 217 K CB -0.113 32.040 32.500 -0.579 0.000 0.713 217 K HN 0.768 nan 8.250 nan 0.000 0.444 218 Q N 0.169 119.975 119.800 0.010 0.000 2.016 218 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 218 Q C 0.398 176.421 176.000 0.039 0.000 0.978 218 Q CA 2.297 58.113 55.803 0.022 0.000 0.833 218 Q CB 0.185 28.937 28.738 0.023 0.000 0.895 218 Q HN 0.455 nan 8.270 nan 0.000 0.427 219 D N -1.099 119.334 120.400 0.054 0.000 2.433 219 D HA 0.265 4.905 4.640 0.000 0.000 0.211 219 D C 0.374 176.728 176.300 0.090 0.000 1.114 219 D CA 0.515 54.550 54.000 0.058 0.000 0.837 219 D CB 0.985 41.808 40.800 0.038 0.000 0.984 219 D HN 0.482 nan 8.370 nan 0.000 0.505 220 G N 1.436 110.311 108.800 0.125 0.000 2.645 220 G HA2 -0.305 3.655 3.960 0.000 0.000 0.239 220 G HA3 -0.305 3.655 3.960 0.000 0.000 0.239 220 G C -0.420 174.601 174.900 0.201 0.000 1.331 220 G CA -0.636 44.576 45.100 0.188 0.000 0.890 220 G HN 0.271 nan 8.290 nan 0.000 0.572 221 F N 2.076 122.089 119.950 0.105 0.000 2.506 221 F HA 0.609 5.136 4.527 -0.000 0.000 0.371 221 F C 0.473 176.322 175.800 0.081 0.000 1.078 221 F CA -0.031 58.019 58.000 0.084 0.000 1.195 221 F CB 0.568 39.603 39.000 0.057 0.000 1.099 221 F HN 0.339 nan 8.300 nan 0.000 0.548 222 K N 7.960 127.972 120.400 -0.646 0.000 2.427 222 K HA 0.440 4.760 4.320 0.000 0.000 0.252 222 K C -0.991 175.267 176.600 -0.569 0.000 0.931 222 K CA -0.585 55.460 56.287 -0.403 0.000 0.793 222 K CB 2.508 34.961 32.500 -0.078 0.000 1.211 222 K HN 0.639 nan 8.250 nan 0.000 0.426 223 I N 3.434 123.819 120.570 -0.307 0.000 2.321 223 I HA 0.237 4.407 4.170 0.000 0.000 0.291 223 I C 0.063 176.229 176.117 0.081 0.000 0.998 223 I CA -0.819 60.376 61.300 -0.175 0.000 1.227 223 I CB 0.553 38.533 38.000 -0.033 0.000 1.368 223 I HN 0.383 nan 8.210 nan 0.000 0.466 224 Y N 5.433 125.660 120.300 -0.121 0.000 2.544 224 Y HA -0.032 4.518 4.550 -0.000 0.000 0.330 224 Y C 1.034 176.906 175.900 -0.047 0.000 1.136 224 Y CA -1.220 56.834 58.100 -0.077 0.000 1.417 224 Y CB 0.377 38.798 38.460 -0.066 0.000 1.229 224 Y HN 0.580 nan 8.280 nan 0.000 0.532 225 D N 2.351 122.813 120.400 0.102 0.000 2.360 225 D HA -0.059 4.581 4.640 0.000 0.000 0.242 225 D C 0.150 176.482 176.300 0.053 0.000 1.184 225 D CA -0.242 53.791 54.000 0.055 0.000 0.930 225 D CB 0.674 41.487 40.800 0.022 0.000 1.161 225 D HN 0.625 nan 8.370 nan 0.000 0.447 226 N N 0.261 118.984 118.700 0.037 0.000 2.061 226 N HA -0.225 4.515 4.740 0.000 0.000 0.193 226 N C 1.265 176.788 175.510 0.021 0.000 1.030 226 N CA 1.442 54.511 53.050 0.031 0.000 0.856 226 N CB -0.059 38.441 38.487 0.021 0.000 1.023 226 N HN 0.480 nan 8.380 nan 0.000 0.424 227 E N 1.115 121.320 120.200 0.008 0.000 2.070 227 E HA -0.215 4.135 4.350 0.000 0.000 0.197 227 E C 1.802 178.394 176.600 -0.013 0.000 1.004 227 E CA 1.130 57.528 56.400 -0.004 0.000 0.805 227 E CB -0.086 29.607 29.700 -0.011 0.000 0.744 227 E HN 0.307 nan 8.360 nan 0.000 0.451 228 K N -0.185 120.201 120.400 -0.024 0.000 2.063 228 K HA -0.139 4.181 4.320 0.000 0.000 0.208 228 K C 1.935 178.523 176.600 -0.019 0.000 1.048 228 K CA 1.779 58.029 56.287 -0.062 0.000 0.928 228 K CB -0.134 32.280 32.500 -0.143 0.000 0.713 228 K HN 0.090 nan 8.250 nan 0.000 0.442 229 T N 0.584 115.166 114.554 0.047 0.000 2.812 229 T HA -0.024 4.326 4.350 0.000 0.000 0.264 229 T C 1.816 176.540 174.700 0.041 0.000 1.042 229 T CA 0.997 63.147 62.100 0.084 0.000 1.140 229 T CB -0.249 68.684 68.868 0.107 0.000 0.870 229 T HN 0.413 nan 8.240 nan 0.000 0.445 230 A N 2.037 124.871 122.820 0.024 0.000 1.903 230 A HA -0.243 4.077 4.320 0.000 0.000 0.219 230 A C 2.164 179.752 177.584 0.007 0.000 1.191 230 A CA 2.009 54.053 52.037 0.013 0.000 0.638 230 A CB -0.678 18.326 19.000 0.007 0.000 0.823 230 A HN 0.612 nan 8.150 nan 0.000 0.451 231 E N -0.322 119.877 120.200 -0.001 0.000 2.085 231 E HA -0.164 4.186 4.350 0.000 0.000 0.194 231 E C 1.943 178.541 176.600 -0.003 0.000 0.994 231 E CA 1.192 57.587 56.400 -0.008 0.000 0.801 231 E CB -0.335 29.352 29.700 -0.021 0.000 0.743 231 E HN 0.639 nan 8.360 nan 0.000 0.453 232 L N 0.999 122.225 121.223 0.006 0.000 2.191 232 L HA -0.099 4.241 4.340 0.000 0.000 0.212 232 L C 1.309 178.188 176.870 0.016 0.000 1.103 232 L CA 0.126 54.975 54.840 0.016 0.000 0.769 232 L CB -0.208 41.878 42.059 0.045 0.000 0.908 232 L HN 0.115 nan 8.230 nan 0.000 0.438 236 E N 1.421 121.620 120.200 -0.002 0.000 2.160 236 E HA -0.152 4.198 4.350 0.000 0.000 0.195 236 E C 1.757 178.356 176.600 -0.002 0.000 0.991 236 E CA 1.095 57.493 56.400 -0.003 0.000 0.810 236 E CB 0.162 29.860 29.700 -0.005 0.000 0.742 236 E HN 0.367 nan 8.360 nan 0.000 0.466 237 L N 0.950 122.174 121.223 0.001 0.000 2.068 237 L HA -0.120 4.220 4.340 0.000 0.000 0.204 237 L C 2.465 179.335 176.870 0.000 0.000 1.076 237 L CA 1.560 56.401 54.840 0.002 0.000 0.753 237 L CB -0.511 41.551 42.059 0.005 0.000 0.910 237 L HN 0.115 nan 8.230 nan 0.000 0.439 238 K N 0.218 120.618 120.400 0.000 0.000 2.063 238 K HA -0.250 4.070 4.320 0.000 0.000 0.208 238 K C 1.794 178.392 176.600 -0.002 0.000 1.048 238 K CA 1.998 58.284 56.287 -0.001 0.000 0.928 238 K CB -0.018 32.482 32.500 -0.000 0.000 0.713 238 K HN 0.407 nan 8.250 nan 0.000 0.442 239 E N 0.258 120.456 120.200 -0.003 0.000 2.051 239 E HA -0.162 4.188 4.350 0.000 0.000 0.192 239 E C 1.982 178.579 176.600 -0.004 0.000 0.991 239 E CA 1.303 57.700 56.400 -0.004 0.000 0.799 239 E CB 0.102 29.799 29.700 -0.005 0.000 0.748 239 E HN 0.277 nan 8.360 nan 0.000 0.449 240 K N 0.650 121.047 120.400 -0.005 0.000 2.211 240 K HA -0.123 4.197 4.320 0.000 0.000 0.203 240 K C 1.969 178.566 176.600 -0.005 0.000 1.050 240 K CA 0.896 57.180 56.287 -0.005 0.000 0.945 240 K CB 0.032 32.528 32.500 -0.006 0.000 0.732 240 K HN 0.197 nan 8.250 nan 0.000 0.451 241 E N 0.690 120.888 120.200 -0.003 0.000 2.046 241 E HA -0.100 4.250 4.350 0.000 0.000 0.190 241 E C 2.013 178.611 176.600 -0.003 0.000 0.982 241 E CA 0.832 57.230 56.400 -0.003 0.000 0.800 241 E CB -0.052 29.647 29.700 -0.002 0.000 0.756 241 E HN 0.257 nan 8.360 nan 0.000 0.449 242 A N 1.419 124.237 122.820 -0.003 0.000 2.121 242 A HA 0.010 4.330 4.320 0.000 0.000 0.218 242 A C 2.215 179.797 177.584 -0.004 0.000 1.154 242 A CA 1.180 53.215 52.037 -0.003 0.000 0.679 242 A CB -0.352 18.646 19.000 -0.003 0.000 0.795 242 A HN 0.240 nan 8.150 nan 0.000 0.458 243 A N -1.616 121.202 122.820 -0.004 0.000 2.239 243 A HA 0.316 4.636 4.320 0.000 0.000 0.209 243 A C 0.662 178.243 177.584 -0.005 0.000 1.171 243 A CA 0.898 52.932 52.037 -0.005 0.000 0.768 243 A CB -0.048 18.949 19.000 -0.006 0.000 0.790 243 A HN 0.406 nan 8.150 nan 0.000 0.478 244 E N 0.000 120.197 120.200 -0.004 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.398 56.400 -0.004 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440