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 2fak_1_R 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 0.000 176.283 176.300 -0.028 0.000 2.045 9 D CA 0.000 53.986 54.000 -0.023 0.000 0.868 9 D CB 0.000 40.787 40.800 -0.022 0.000 0.688 10 R N -0.074 120.403 120.500 -0.038 0.000 2.744 10 R HA 0.692 5.032 4.340 0.000 0.000 0.279 10 R C 0.514 176.800 176.300 -0.023 0.000 0.977 10 R CA -0.370 55.704 56.100 -0.043 0.000 0.906 10 R CB 1.645 31.882 30.300 -0.104 0.000 1.197 10 R HN 0.418 nan 8.270 nan 0.000 0.463 11 G N 0.403 109.201 108.800 -0.003 0.000 2.466 11 G HA2 -0.091 3.869 3.960 0.000 0.000 0.279 11 G HA3 -0.091 3.869 3.960 0.000 0.000 0.279 11 G C 0.353 175.271 174.900 0.029 0.000 1.410 11 G CA 0.622 45.729 45.100 0.012 0.000 1.065 11 G HN 0.970 nan 8.290 nan 0.000 0.547 12 E N -2.113 118.067 120.200 -0.033 0.000 4.809 12 E HA -0.401 3.949 4.350 0.000 0.000 0.177 12 E C 0.623 177.207 176.600 -0.027 0.000 0.994 12 E CA 2.336 58.721 56.400 -0.025 0.000 1.398 12 E CB -0.632 29.054 29.700 -0.024 0.000 1.720 12 E HN 1.738 nan 8.360 nan 0.000 0.335 13 S N -2.191 113.555 115.700 0.075 0.000 2.514 13 S HA 0.167 4.637 4.470 0.000 0.000 0.296 13 S C -0.233 174.300 174.600 -0.111 0.000 0.634 13 S CA 0.072 58.260 58.200 -0.019 0.000 1.427 13 S CB -0.343 62.751 63.200 -0.178 0.000 1.730 13 S HN 0.388 nan 8.310 nan 0.000 0.457 14 D N -0.145 120.207 120.400 -0.079 0.000 5.086 14 D HA 0.123 4.763 4.640 0.000 0.000 0.132 14 D C -1.019 175.238 176.300 -0.072 0.000 0.621 14 D CA 0.965 54.942 54.000 -0.038 0.000 0.946 14 D CB -1.176 39.634 40.800 0.017 0.000 0.712 14 D HN 0.937 nan 8.370 nan 0.000 0.595 15 F N 0.424 120.431 119.950 0.094 0.000 2.596 15 F HA 0.502 5.029 4.527 0.000 0.000 0.311 15 F C 0.173 175.895 175.800 -0.129 0.000 1.116 15 F CA -0.625 57.339 58.000 -0.061 0.000 0.957 15 F CB 1.957 40.932 39.000 -0.042 0.000 1.250 15 F HN 0.274 nan 8.300 nan 0.000 0.444 16 S N 2.166 117.675 115.700 -0.318 0.000 2.614 16 S HA 0.378 4.848 4.470 0.000 0.000 0.265 16 S C -2.155 172.407 174.600 -0.063 0.000 1.303 16 S CA -1.009 56.905 58.200 -0.477 0.000 1.000 16 S CB 1.195 63.860 63.200 -0.892 0.000 0.935 16 S HN 0.410 nan 8.310 nan 0.000 0.551 17 P HA -0.017 nan 4.420 nan 0.000 0.234 17 P C 0.793 178.081 177.300 -0.020 0.000 1.162 17 P CA 0.812 63.929 63.100 0.028 0.000 0.759 17 P CB -0.433 31.303 31.700 0.059 0.000 0.813 18 S N -1.615 113.874 115.700 -0.352 0.000 2.889 18 S HA 0.040 4.510 4.470 0.000 0.000 0.235 18 S C 1.999 176.485 174.600 -0.189 0.000 0.978 18 S CA 0.479 58.563 58.200 -0.194 0.000 1.010 18 S CB -1.718 61.399 63.200 -0.138 0.000 0.799 18 S HN 0.329 nan 8.310 nan 0.000 0.534 19 G N 2.544 111.294 108.800 -0.082 0.000 2.793 19 G HA2 -0.528 3.432 3.960 0.000 0.000 0.240 19 G HA3 -0.528 3.432 3.960 0.000 0.000 0.240 19 G C 0.306 175.236 174.900 0.049 0.000 1.022 19 G CA 0.982 46.011 45.100 -0.120 0.000 0.711 19 G HN 1.095 nan 8.290 nan 0.000 0.578 20 N N 0.640 119.344 118.700 0.007 0.000 2.028 20 N HA 0.023 4.763 4.740 0.000 0.000 0.268 20 N C 0.552 176.064 175.510 0.003 0.000 1.217 20 N CA 1.050 54.103 53.050 0.005 0.000 0.849 20 N CB -0.312 38.177 38.487 0.003 0.000 1.050 20 N HN 1.527 nan 8.380 nan 0.000 0.479 21 L N -1.551 119.595 121.223 -0.128 0.000 3.133 21 L HA -0.287 4.053 4.340 0.000 0.000 0.532 21 L C 0.826 177.534 176.870 -0.270 0.000 1.002 21 L CA 0.170 54.859 54.840 -0.251 0.000 1.276 21 L CB -0.853 41.096 42.059 -0.183 0.000 1.195 21 L HN 0.570 nan 8.230 nan 0.000 0.594 22 F N 0.717 120.501 119.950 -0.276 0.000 2.032 22 F HA -0.318 4.209 4.527 0.000 0.000 0.297 22 F C 2.383 177.714 175.800 -0.781 0.000 1.125 22 F CA 2.066 59.693 58.000 -0.621 0.000 1.202 22 F CB -0.314 38.366 39.000 -0.534 0.000 0.958 22 F HN 0.627 nan 8.300 nan 0.000 0.491 23 Q N 0.249 119.923 119.800 -0.209 0.000 2.217 23 Q HA -0.166 4.174 4.340 0.000 0.000 0.209 23 Q C 2.451 178.327 176.000 -0.207 0.000 0.988 23 Q CA 1.384 57.074 55.803 -0.189 0.000 0.878 23 Q CB -0.872 27.766 28.738 -0.166 0.000 0.909 23 Q HN 0.359 nan 8.270 nan 0.000 0.424 24 V N 0.863 120.672 119.914 -0.176 0.000 2.407 24 V HA -0.152 3.968 4.120 0.000 0.000 0.245 24 V C 2.152 178.214 176.094 -0.053 0.000 1.041 24 V CA 1.311 63.546 62.300 -0.109 0.000 1.040 24 V CB -0.292 31.515 31.823 -0.027 0.000 0.671 24 V HN 0.226 nan 8.190 nan 0.000 0.455 25 E N -0.186 119.958 120.200 -0.093 0.000 2.077 25 E HA -0.179 4.171 4.350 0.000 0.000 0.193 25 E C 2.172 178.865 176.600 0.155 0.000 0.989 25 E CA 1.346 57.746 56.400 -0.001 0.000 0.800 25 E CB -0.382 29.292 29.700 -0.044 0.000 0.746 25 E HN 0.663 nan 8.360 nan 0.000 0.452 26 Y N 0.854 121.180 120.300 0.044 0.000 2.352 26 Y HA -0.046 4.504 4.550 0.000 0.000 0.292 26 Y C 2.663 178.566 175.900 0.006 0.000 1.136 26 Y CA 0.453 58.573 58.100 0.033 0.000 1.227 26 Y CB -1.082 37.401 38.460 0.037 0.000 0.991 26 Y HN -0.017 nan 8.280 nan 0.000 0.545 27 S N 0.002 115.779 115.700 0.129 0.000 2.356 27 S HA -0.135 4.335 4.470 0.000 0.000 0.223 27 S C 2.002 176.646 174.600 0.072 0.000 1.032 27 S CA 0.903 59.138 58.200 0.057 0.000 1.005 27 S CB -0.351 62.841 63.200 -0.014 0.000 0.867 27 S HN 0.232 nan 8.310 nan 0.000 0.449 28 L N 2.029 123.300 121.223 0.080 0.000 2.187 28 L HA 0.017 4.357 4.340 0.000 0.000 0.213 28 L C 2.546 179.463 176.870 0.079 0.000 1.100 28 L CA 1.520 56.409 54.840 0.081 0.000 0.765 28 L CB -0.979 41.129 42.059 0.082 0.000 0.904 28 L HN 0.308 nan 8.230 nan 0.000 0.437 29 E N -0.661 119.593 120.200 0.091 0.000 2.072 29 E HA -0.050 4.300 4.350 0.000 0.000 0.190 29 E C 2.332 178.960 176.600 0.046 0.000 0.982 29 E CA 1.184 57.624 56.400 0.067 0.000 0.803 29 E CB -0.267 29.475 29.700 0.069 0.000 0.755 29 E HN 0.419 nan 8.360 nan 0.000 0.453 30 A N 1.319 124.169 122.820 0.050 0.000 1.933 30 A HA -0.123 4.197 4.320 0.000 0.000 0.218 30 A C 2.281 179.886 177.584 0.035 0.000 1.175 30 A CA 0.948 53.006 52.037 0.035 0.000 0.628 30 A CB -0.612 18.410 19.000 0.036 0.000 0.814 30 A HN 0.174 nan 8.150 nan 0.000 0.444 31 I N -0.727 119.870 120.570 0.046 0.000 2.394 31 I HA -0.231 3.939 4.170 0.000 0.000 0.251 31 I C 2.273 178.410 176.117 0.034 0.000 1.136 31 I CA 1.266 62.594 61.300 0.047 0.000 1.425 31 I CB -0.306 37.734 38.000 0.067 0.000 1.079 31 I HN 0.320 nan 8.210 nan 0.000 0.425 32 K N 0.936 121.355 120.400 0.032 0.000 2.147 32 K HA -0.086 4.234 4.320 0.000 0.000 0.205 32 K C 1.925 178.532 176.600 0.011 0.000 1.049 32 K CA 1.130 57.429 56.287 0.019 0.000 0.936 32 K CB -0.101 32.412 32.500 0.021 0.000 0.722 32 K HN 0.325 nan 8.250 nan 0.000 0.446 33 L N 0.693 121.924 121.223 0.013 0.000 2.465 33 L HA -0.001 4.339 4.340 0.000 0.000 0.224 33 L C 1.384 178.258 176.870 0.007 0.000 1.145 33 L CA -0.179 54.666 54.840 0.008 0.000 0.834 33 L CB -0.721 41.343 42.059 0.008 0.000 0.944 33 L HN 0.129 nan 8.230 nan 0.000 0.451 34 G N -0.434 108.372 108.800 0.010 0.000 2.634 34 G HA2 0.211 4.171 3.960 0.000 0.000 0.255 34 G HA3 0.211 4.171 3.960 0.000 0.000 0.255 34 G C -0.112 174.789 174.900 0.001 0.000 1.205 34 G CA -0.395 44.710 45.100 0.008 0.000 0.884 34 G HN 0.091 nan 8.290 nan 0.000 0.549 35 S N -0.299 115.401 115.700 0.000 0.000 2.564 35 S HA 0.261 4.731 4.470 0.000 0.000 0.278 35 S C 0.749 175.342 174.600 -0.011 0.000 1.333 35 S CA -0.307 57.890 58.200 -0.005 0.000 1.048 35 S CB 0.799 63.998 63.200 -0.002 0.000 0.900 35 S HN 0.653 nan 8.310 nan 0.000 0.505 36 T N 3.101 117.644 114.554 -0.017 0.000 2.928 36 T HA 0.412 4.762 4.350 0.000 0.000 0.305 36 T C 0.162 174.844 174.700 -0.030 0.000 1.035 36 T CA -0.169 61.914 62.100 -0.028 0.000 1.145 36 T CB 0.345 69.195 68.868 -0.029 0.000 0.963 36 T HN 0.746 nan 8.240 nan 0.000 0.545 37 A N 3.368 126.162 122.820 -0.043 0.000 2.398 37 A HA 0.782 5.102 4.320 0.000 0.000 0.301 37 A C -0.787 176.757 177.584 -0.066 0.000 1.041 37 A CA -0.804 51.207 52.037 -0.043 0.000 0.711 37 A CB 1.079 20.060 19.000 -0.031 0.000 1.240 37 A HN 0.807 nan 8.150 nan 0.000 0.420 38 I N 1.295 121.830 120.570 -0.058 0.000 2.647 38 I HA 0.685 4.855 4.170 0.000 0.000 0.295 38 I C 0.399 176.483 176.117 -0.055 0.000 1.078 38 I CA -0.748 60.510 61.300 -0.071 0.000 1.048 38 I CB 2.755 40.721 38.000 -0.056 0.000 1.239 38 I HN 0.763 nan 8.210 nan 0.000 0.421 39 G N 5.828 114.589 108.800 -0.064 0.000 2.617 39 G HA2 0.821 4.781 3.960 0.000 0.000 0.306 39 G HA3 0.821 4.781 3.960 0.000 0.000 0.306 39 G C -1.254 173.632 174.900 -0.023 0.000 1.360 39 G CA -0.396 44.685 45.100 -0.032 0.000 0.983 39 G HN 0.456 nan 8.290 nan 0.000 0.496 40 I N 1.312 121.891 120.570 0.016 0.000 2.499 40 I HA 0.540 4.710 4.170 0.000 0.000 0.288 40 I C 0.099 176.271 176.117 0.091 0.000 1.048 40 I CA -0.967 60.373 61.300 0.068 0.000 1.062 40 I CB 2.360 40.431 38.000 0.117 0.000 1.238 40 I HN 0.588 nan 8.210 nan 0.000 0.426 41 A N 4.396 127.290 122.820 0.123 0.000 2.271 41 A HA 0.806 5.126 4.320 0.000 0.000 0.317 41 A C -0.021 177.710 177.584 0.245 0.000 1.245 41 A CA -0.386 51.734 52.037 0.137 0.000 0.857 41 A CB 0.818 19.880 19.000 0.103 0.000 1.175 41 A HN 0.734 nan 8.150 nan 0.000 0.512 42 T N -0.677 113.940 114.554 0.105 0.000 2.910 42 T HA 0.463 4.813 4.350 0.000 0.000 0.287 42 T C 0.414 175.115 174.700 0.002 0.000 1.050 42 T CA -0.747 61.403 62.100 0.084 0.000 1.011 42 T CB 1.257 70.121 68.868 -0.006 0.000 1.195 42 T HN 0.456 nan 8.240 nan 0.000 0.540 43 K N -0.051 120.376 120.400 0.045 0.000 2.555 43 K HA 0.094 4.414 4.320 0.000 0.000 0.193 43 K C 1.011 177.616 176.600 0.009 0.000 1.032 43 K CA 0.617 56.971 56.287 0.112 0.000 1.004 43 K CB 0.077 32.646 32.500 0.115 0.000 0.804 43 K HN 0.631 nan 8.250 nan 0.000 0.496 44 E N -0.038 120.042 120.200 -0.200 0.000 2.583 44 E HA 0.135 4.486 4.350 0.000 0.000 0.213 44 E C 0.084 176.342 176.600 -0.571 0.000 0.989 44 E CA -0.397 55.858 56.400 -0.242 0.000 0.991 44 E CB 1.161 30.793 29.700 -0.114 0.000 1.040 44 E HN 0.336 nan 8.360 nan 0.000 0.481 45 G N -0.108 107.984 108.800 -1.181 0.000 2.353 45 G HA2 -0.043 3.917 3.960 0.000 0.000 0.424 45 G HA3 -0.043 3.917 3.960 0.000 0.000 0.424 45 G C -1.361 173.261 174.900 -0.463 0.000 1.320 45 G CA -0.916 43.478 45.100 -1.175 0.000 0.995 45 G HN -0.008 nan 8.290 nan 0.000 0.580 46 V N -0.454 119.379 119.914 -0.134 0.000 2.628 46 V HA 0.745 4.865 4.120 0.000 0.000 0.306 46 V C 0.189 176.288 176.094 0.008 0.000 1.045 46 V CA -0.820 61.486 62.300 0.010 0.000 0.905 46 V CB 1.723 33.621 31.823 0.126 0.000 0.997 46 V HN 0.900 nan 8.190 nan 0.000 0.436 47 V N 5.136 125.048 119.914 -0.003 0.000 2.513 47 V HA 0.557 4.677 4.120 0.000 0.000 0.299 47 V C -0.744 175.326 176.094 -0.040 0.000 1.035 47 V CA -0.575 61.694 62.300 -0.051 0.000 0.889 47 V CB 1.706 33.496 31.823 -0.054 0.000 0.988 47 V HN 0.577 nan 8.190 nan 0.000 0.440 48 L N 3.855 125.033 121.223 -0.076 0.000 2.381 48 L HA 0.902 5.242 4.340 0.000 0.000 0.274 48 L C 0.253 177.071 176.870 -0.088 0.000 0.988 48 L CA 0.194 55.013 54.840 -0.036 0.000 0.824 48 L CB 1.777 43.866 42.059 0.050 0.000 1.263 48 L HN 0.783 nan 8.230 nan 0.000 0.410 49 G N 2.551 111.313 108.800 -0.064 0.000 2.571 49 G HA2 0.706 4.666 3.960 0.000 0.000 0.304 49 G HA3 0.706 4.666 3.960 0.000 0.000 0.304 49 G C -1.506 173.370 174.900 -0.039 0.000 1.314 49 G CA -0.470 44.589 45.100 -0.068 0.000 0.975 49 G HN 0.650 nan 8.290 nan 0.000 0.485 50 V N -1.206 118.689 119.914 -0.030 0.000 3.130 50 V HA 0.791 4.911 4.120 0.000 0.000 0.310 50 V C -0.491 175.594 176.094 -0.014 0.000 1.158 50 V CA -1.235 61.054 62.300 -0.018 0.000 1.029 50 V CB 2.037 33.856 31.823 -0.006 0.000 1.057 50 V HN 0.847 nan 8.190 nan 0.000 0.436 51 E N 1.306 121.499 120.200 -0.011 0.000 2.046 51 E HA 0.318 4.668 4.350 0.000 0.000 0.279 51 E C 0.371 176.970 176.600 -0.002 0.000 0.989 51 E CA -0.583 55.813 56.400 -0.007 0.000 0.798 51 E CB 1.573 31.267 29.700 -0.009 0.000 1.086 51 E HN 0.715 nan 8.360 nan 0.000 0.399 52 K N 2.829 123.229 120.400 0.000 0.000 2.020 52 K HA -0.165 4.155 4.320 0.000 0.000 0.212 52 K C 0.448 177.050 176.600 0.003 0.000 1.050 52 K CA 1.358 57.648 56.287 0.004 0.000 0.929 52 K CB -0.142 32.361 32.500 0.006 0.000 0.714 52 K HN 0.665 nan 8.250 nan 0.000 0.443 53 R N -0.437 120.064 120.500 0.002 0.000 3.146 53 R HA -0.205 4.135 4.340 0.000 0.000 0.250 53 R C -1.236 175.066 176.300 0.003 0.000 0.912 53 R CA 0.179 56.280 56.100 0.002 0.000 0.633 53 R CB -1.738 28.563 30.300 0.001 0.000 1.180 53 R HN 0.301 nan 8.270 nan 0.000 0.464 54 A N 1.350 124.172 122.820 0.004 0.000 2.407 54 A HA 0.245 4.565 4.320 0.000 0.000 0.248 54 A C 1.494 179.080 177.584 0.004 0.000 1.082 54 A CA 0.327 52.367 52.037 0.004 0.000 0.785 54 A CB 0.522 19.525 19.000 0.005 0.000 1.020 54 A HN 0.672 nan 8.150 nan 0.000 0.489 55 T N -1.387 113.170 114.554 0.004 0.000 3.129 55 T HA 0.363 4.713 4.350 0.000 0.000 0.251 55 T C 0.466 175.167 174.700 0.003 0.000 1.117 55 T CA 0.559 62.660 62.100 0.003 0.000 1.034 55 T CB -0.432 68.438 68.868 0.003 0.000 0.968 55 T HN 1.375 nan 8.240 nan 0.000 0.526 56 S N 0.810 116.512 115.700 0.003 0.000 2.597 56 S HA 0.424 4.894 4.470 0.000 0.000 0.274 56 S C -2.576 172.026 174.600 0.003 0.000 1.132 56 S CA -0.916 57.285 58.200 0.003 0.000 0.835 56 S CB 1.639 64.841 63.200 0.003 0.000 1.092 56 S HN -0.060 nan 8.310 nan 0.000 0.457 57 P HA 0.118 nan 4.420 nan 0.000 0.229 57 P C 1.271 178.573 177.300 0.004 0.000 1.160 57 P CA 0.530 63.632 63.100 0.003 0.000 0.777 57 P CB 0.011 31.712 31.700 0.003 0.000 0.814 58 L N -0.947 120.278 121.223 0.004 0.000 2.418 58 L HA 0.086 4.426 4.340 0.000 0.000 0.218 58 L C 1.453 178.326 176.870 0.005 0.000 1.125 58 L CA -0.085 54.757 54.840 0.004 0.000 0.835 58 L CB -0.275 41.786 42.059 0.004 0.000 0.953 58 L HN 0.035 nan 8.230 nan 0.000 0.454 59 L N 2.272 123.498 121.223 0.005 0.000 2.418 59 L HA 0.102 4.442 4.340 0.000 0.000 0.274 59 L C 0.077 176.951 176.870 0.007 0.000 1.135 59 L CA 0.419 55.263 54.840 0.006 0.000 0.870 59 L CB 0.465 42.528 42.059 0.006 0.000 1.154 59 L HN 0.232 nan 8.230 nan 0.000 0.462 60 E N 3.347 123.551 120.200 0.007 0.000 2.081 60 E HA -0.036 4.314 4.350 0.000 0.000 0.270 60 E C 1.367 177.972 176.600 0.009 0.000 1.180 60 E CA 0.253 56.658 56.400 0.008 0.000 0.926 60 E CB 0.534 30.239 29.700 0.009 0.000 1.035 60 E HN 0.760 nan 8.360 nan 0.000 0.418 61 S N 3.100 118.805 115.700 0.009 0.000 2.420 61 S HA -0.230 4.240 4.470 0.000 0.000 0.237 61 S C 1.300 175.908 174.600 0.013 0.000 1.023 61 S CA 1.652 59.858 58.200 0.010 0.000 0.991 61 S CB -0.151 63.055 63.200 0.009 0.000 0.792 61 S HN 0.600 nan 8.310 nan 0.000 0.488 62 D N 1.872 122.280 120.400 0.014 0.000 2.349 62 D HA 0.006 4.646 4.640 0.000 0.000 0.224 62 D C 1.640 177.951 176.300 0.018 0.000 1.029 62 D CA 0.802 54.812 54.000 0.017 0.000 0.879 62 D CB -0.644 40.166 40.800 0.017 0.000 0.906 62 D HN 0.631 nan 8.370 nan 0.000 0.528 63 S N -0.276 115.433 115.700 0.016 0.000 2.593 63 S HA 0.105 4.575 4.470 0.000 0.000 0.217 63 S C 0.670 175.280 174.600 0.016 0.000 0.966 63 S CA -0.596 57.614 58.200 0.016 0.000 0.914 63 S CB -0.348 62.859 63.200 0.013 0.000 0.776 63 S HN 0.076 nan 8.310 nan 0.000 0.523 64 I N 2.890 123.469 120.570 0.016 0.000 2.301 64 I HA 0.366 4.536 4.170 0.000 0.000 0.292 64 I C 0.244 176.373 176.117 0.020 0.000 1.046 64 I CA 0.028 61.338 61.300 0.015 0.000 1.282 64 I CB 0.576 38.584 38.000 0.013 0.000 1.409 64 I HN 0.425 nan 8.210 nan 0.000 0.484 65 E N 6.939 127.152 120.200 0.021 0.000 2.256 65 E HA 0.255 4.605 4.350 0.000 0.000 0.243 65 E C -0.078 176.536 176.600 0.023 0.000 0.925 65 E CA -0.238 56.179 56.400 0.027 0.000 0.748 65 E CB 0.619 30.335 29.700 0.028 0.000 1.206 65 E HN 0.465 nan 8.360 nan 0.000 0.428 66 K N 3.449 123.864 120.400 0.026 0.000 2.387 66 K HA 0.333 4.653 4.320 0.000 0.000 0.203 66 K C -0.014 176.604 176.600 0.031 0.000 1.030 66 K CA 0.039 56.338 56.287 0.020 0.000 1.099 66 K CB 0.766 33.274 32.500 0.013 0.000 0.863 66 K HN 0.436 nan 8.250 nan 0.000 0.529 67 I N 2.141 122.745 120.570 0.057 0.000 2.468 67 I HA 0.191 4.361 4.170 0.000 0.000 0.284 67 I C -0.680 175.519 176.117 0.137 0.000 1.038 67 I CA -1.168 60.199 61.300 0.111 0.000 1.083 67 I CB 1.905 39.997 38.000 0.153 0.000 1.223 67 I HN -0.252 nan 8.210 nan 0.000 0.443 68 V N 1.949 121.882 119.914 0.031 0.000 2.914 68 V HA 0.582 4.703 4.120 0.000 0.000 0.314 68 V C -0.433 175.425 176.094 -0.393 0.000 1.084 68 V CA -0.799 61.467 62.300 -0.057 0.000 0.963 68 V CB 1.997 33.780 31.823 -0.067 0.000 1.025 68 V HN 0.811 nan 8.190 nan 0.000 0.432 69 E N 1.692 121.671 120.200 -0.368 0.000 2.229 69 E HA 0.446 4.796 4.350 0.000 0.000 0.283 69 E C -0.020 176.370 176.600 -0.349 0.000 1.030 69 E CA -0.467 55.554 56.400 -0.632 0.000 0.836 69 E CB 1.575 31.175 29.700 -0.166 0.000 1.068 69 E HN 0.757 nan 8.360 nan 0.000 0.401 70 I N 2.750 123.091 120.570 -0.382 0.000 2.628 70 I HA 0.106 4.276 4.170 0.000 0.000 0.255 70 I C 0.672 176.692 176.117 -0.162 0.000 1.119 70 I CA 0.349 61.508 61.300 -0.235 0.000 1.448 70 I CB 0.315 38.167 38.000 -0.246 0.000 1.133 70 I HN 0.572 nan 8.210 nan 0.000 0.438 71 D N -1.619 118.684 120.400 -0.162 0.000 2.692 71 D HA 0.220 4.860 4.640 0.000 0.000 0.303 71 D C 0.430 176.761 176.300 0.050 0.000 1.278 71 D CA -0.597 53.386 54.000 -0.027 0.000 0.852 71 D CB 1.282 42.095 40.800 0.022 0.000 1.375 71 D HN -0.279 nan 8.370 nan 0.000 0.453 72 R N -0.639 119.974 120.500 0.188 0.000 2.193 72 R HA -0.112 4.228 4.340 0.000 0.000 0.229 72 R C 1.092 177.566 176.300 0.291 0.000 1.110 72 R CA 1.219 57.453 56.100 0.223 0.000 0.988 72 R CB -0.127 30.285 30.300 0.187 0.000 0.871 72 R HN 0.444 nan 8.270 nan 0.000 0.458 73 H N -2.094 117.038 119.070 0.103 0.000 2.592 73 H HA 0.332 4.888 4.556 0.000 0.000 0.279 73 H C -0.023 175.380 175.328 0.124 0.000 1.089 73 H CA -0.281 55.849 56.048 0.137 0.000 1.150 73 H CB 0.057 29.891 29.762 0.120 0.000 1.575 73 H HN 0.033 nan 8.280 nan 0.000 0.547 74 I N 0.484 120.911 120.570 -0.239 0.000 2.692 74 I HA 0.560 4.730 4.170 0.000 0.000 0.293 74 I C -0.308 175.601 176.117 -0.348 0.000 1.200 74 I CA -0.915 60.224 61.300 -0.269 0.000 1.036 74 I CB 2.654 40.404 38.000 -0.417 0.000 1.258 74 I HN 0.278 nan 8.210 nan 0.000 0.421 75 G N 3.132 111.718 108.800 -0.357 0.000 2.695 75 G HA2 0.750 4.710 3.960 0.000 0.000 0.290 75 G HA3 0.750 4.710 3.960 0.000 0.000 0.290 75 G C -1.553 173.162 174.900 -0.307 0.000 1.410 75 G CA -0.652 43.955 45.100 -0.821 0.000 0.844 75 G HN 0.929 nan 8.290 nan 0.000 0.478 76 C N -1.199 117.947 119.300 -0.257 0.000 3.285 76 C HA 0.960 5.420 4.460 0.000 0.000 0.325 76 C C -0.111 174.871 174.990 -0.013 0.000 1.304 76 C CA -0.206 58.770 59.018 -0.069 0.000 1.319 76 C CB 1.061 28.753 27.740 -0.079 0.000 1.640 76 C HN 1.848 nan 8.230 nan 0.000 0.477 77 A N 3.455 126.287 122.820 0.020 0.000 2.355 77 A HA 0.948 5.268 4.320 0.000 0.000 0.324 77 A C -0.413 177.178 177.584 0.011 0.000 1.117 77 A CA -0.562 51.489 52.037 0.023 0.000 0.785 77 A CB 1.229 20.245 19.000 0.027 0.000 1.254 77 A HN 1.684 nan 8.150 nan 0.000 0.453 78 M N 0.378 119.981 119.600 0.006 0.000 2.602 78 M HA 0.814 5.294 4.480 0.000 0.000 0.312 78 M C -0.657 175.647 176.300 0.008 0.000 1.181 78 M CA -0.488 54.815 55.300 0.004 0.000 0.910 78 M CB 2.138 34.732 32.600 -0.010 0.000 1.723 78 M HN 0.547 nan 8.290 nan 0.000 0.459 79 S N 0.995 116.705 115.700 0.016 0.000 2.575 79 S HA 0.914 5.384 4.470 0.000 0.000 0.278 79 S C -0.339 174.276 174.600 0.025 0.000 1.139 79 S CA 0.614 58.823 58.200 0.015 0.000 0.954 79 S CB 1.446 64.650 63.200 0.008 0.000 1.054 79 S HN 1.635 nan 8.310 nan 0.000 0.483 80 G N 3.035 111.848 108.800 0.021 0.000 2.341 80 G HA2 -0.074 3.886 3.960 0.000 0.000 0.196 80 G HA3 -0.074 3.886 3.960 0.000 0.000 0.196 80 G C -1.137 173.779 174.900 0.026 0.000 1.231 80 G CA -0.591 44.526 45.100 0.028 0.000 1.155 80 G HN 0.989 nan 8.290 nan 0.000 0.529 81 L N 2.480 123.723 121.223 0.034 0.000 2.505 81 L HA 0.172 4.512 4.340 0.000 0.000 0.275 81 L C 2.462 179.352 176.870 0.034 0.000 1.264 81 L CA 0.576 55.437 54.840 0.034 0.000 1.148 81 L CB -0.274 41.811 42.059 0.043 0.000 1.377 81 L HN 0.879 nan 8.230 nan 0.000 0.442 82 T N -1.865 112.703 114.554 0.022 0.000 2.849 82 T HA -0.252 4.098 4.350 0.000 0.000 0.270 82 T C 1.869 176.579 174.700 0.017 0.000 1.066 82 T CA 1.051 63.160 62.100 0.014 0.000 1.130 82 T CB 0.000 68.874 68.868 0.010 0.000 0.864 82 T HN 0.594 nan 8.240 nan 0.000 0.481 83 A N 2.208 125.044 122.820 0.026 0.000 1.933 83 A HA -0.091 4.229 4.320 0.000 0.000 0.218 83 A C 2.113 179.726 177.584 0.048 0.000 1.175 83 A CA 1.640 53.696 52.037 0.031 0.000 0.628 83 A CB -0.777 18.242 19.000 0.032 0.000 0.814 83 A HN 0.457 nan 8.150 nan 0.000 0.444 84 D N 0.020 120.464 120.400 0.073 0.000 2.263 84 D HA 0.003 4.643 4.640 0.000 0.000 0.208 84 D C 1.851 178.193 176.300 0.070 0.000 0.971 84 D CA 1.210 55.298 54.000 0.146 0.000 0.867 84 D CB -0.204 40.728 40.800 0.220 0.000 0.929 84 D HN 0.458 nan 8.370 nan 0.000 0.492 85 A N 0.312 123.121 122.820 -0.018 0.000 2.208 85 A HA -0.028 4.292 4.320 0.000 0.000 0.209 85 A C 1.953 179.483 177.584 -0.089 0.000 1.161 85 A CA 0.246 52.216 52.037 -0.113 0.000 0.782 85 A CB -0.012 18.936 19.000 -0.086 0.000 0.816 85 A HN -0.054 nan 8.150 nan 0.000 0.477 86 R N 0.891 121.374 120.500 -0.029 0.000 2.073 86 R HA -0.118 4.222 4.340 0.000 0.000 0.234 86 R C 2.478 178.769 176.300 -0.014 0.000 1.134 86 R CA 1.892 57.983 56.100 -0.015 0.000 0.952 86 R CB -1.398 28.908 30.300 0.010 0.000 0.850 86 R HN 0.686 nan 8.270 nan 0.000 0.433 87 S N 0.195 115.902 115.700 0.011 0.000 2.428 87 S HA -0.063 4.407 4.470 0.000 0.000 0.230 87 S C 2.105 176.701 174.600 -0.007 0.000 1.014 87 S CA 0.844 59.067 58.200 0.039 0.000 0.957 87 S CB -0.200 63.069 63.200 0.114 0.000 0.784 87 S HN 0.186 nan 8.310 nan 0.000 0.499 88 M N 0.774 120.286 119.600 -0.147 0.000 2.132 88 M HA 0.101 4.581 4.480 0.000 0.000 0.263 88 M C 2.107 178.356 176.300 -0.085 0.000 1.065 88 M CA 1.422 56.588 55.300 -0.223 0.000 1.122 88 M CB -0.590 31.739 32.600 -0.453 0.000 1.365 88 M HN 0.301 nan 8.290 nan 0.000 0.411 89 I N -0.115 120.403 120.570 -0.086 0.000 2.252 89 I HA -0.235 3.935 4.170 0.000 0.000 0.245 89 I C 2.522 178.615 176.117 -0.041 0.000 1.102 89 I CA 1.075 62.333 61.300 -0.070 0.000 1.385 89 I CB -0.346 37.611 38.000 -0.071 0.000 1.064 89 I HN 0.249 nan 8.210 nan 0.000 0.414 90 E N 0.845 121.037 120.200 -0.013 0.000 2.058 90 E HA -0.324 4.026 4.350 0.000 0.000 0.194 90 E C 2.082 178.689 176.600 0.011 0.000 0.997 90 E CA 1.908 58.309 56.400 0.001 0.000 0.801 90 E CB -0.310 29.404 29.700 0.023 0.000 0.746 90 E HN 0.546 nan 8.360 nan 0.000 0.450 91 H N -0.452 118.590 119.070 -0.046 0.000 2.319 91 H HA -0.018 4.538 4.556 0.000 0.000 0.299 91 H C 1.783 177.077 175.328 -0.057 0.000 1.092 91 H CA 2.435 58.459 56.048 -0.039 0.000 1.302 91 H CB -0.423 29.318 29.762 -0.034 0.000 1.373 91 H HN 0.227 nan 8.280 nan 0.000 0.497 92 A N 0.786 123.582 122.820 -0.040 0.000 1.902 92 A HA -0.170 4.150 4.320 0.000 0.000 0.217 92 A C 2.452 179.948 177.584 -0.147 0.000 1.181 92 A CA 1.693 53.663 52.037 -0.111 0.000 0.623 92 A CB -0.502 18.448 19.000 -0.084 0.000 0.818 92 A HN 0.503 nan 8.150 nan 0.000 0.443 93 R N -1.108 119.323 120.500 -0.116 0.000 2.081 93 R HA -0.078 4.262 4.340 0.000 0.000 0.235 93 R C 2.309 178.544 176.300 -0.107 0.000 1.131 93 R CA 1.807 57.846 56.100 -0.101 0.000 0.960 93 R CB -0.719 29.535 30.300 -0.076 0.000 0.856 93 R HN 0.513 nan 8.270 nan 0.000 0.436 94 T N 0.840 115.316 114.554 -0.131 0.000 2.746 94 T HA -0.145 4.205 4.350 0.000 0.000 0.267 94 T C 1.905 176.501 174.700 -0.173 0.000 1.039 94 T CA 1.405 63.420 62.100 -0.141 0.000 1.142 94 T CB -0.245 68.539 68.868 -0.140 0.000 0.866 94 T HN 0.389 nan 8.240 nan 0.000 0.444 95 A N 1.590 124.261 122.820 -0.249 0.000 1.865 95 A HA 0.087 4.407 4.320 0.000 0.000 0.217 95 A C 2.672 180.208 177.584 -0.079 0.000 1.191 95 A CA 2.015 53.931 52.037 -0.201 0.000 0.623 95 A CB -1.267 17.568 19.000 -0.275 0.000 0.826 95 A HN 0.508 nan 8.150 nan 0.000 0.444 96 A N -0.735 122.038 122.820 -0.079 0.000 1.908 96 A HA -0.027 4.293 4.320 0.000 0.000 0.218 96 A C 2.263 179.863 177.584 0.027 0.000 1.181 96 A CA 1.957 53.988 52.037 -0.011 0.000 0.627 96 A CB -0.981 18.002 19.000 -0.028 0.000 0.818 96 A HN 0.420 nan 8.150 nan 0.000 0.445 97 V N -0.518 119.378 119.914 -0.029 0.000 2.307 97 V HA -0.209 3.911 4.120 0.000 0.000 0.245 97 V C 2.743 178.775 176.094 -0.103 0.000 1.045 97 V CA 2.433 64.706 62.300 -0.045 0.000 1.024 97 V CB -1.246 30.538 31.823 -0.065 0.000 0.651 97 V HN 0.599 nan 8.190 nan 0.000 0.449 98 T N -1.107 113.350 114.554 -0.162 0.000 2.720 98 T HA -0.286 4.064 4.350 0.000 0.000 0.268 98 T C 1.840 176.312 174.700 -0.380 0.000 1.037 98 T CA 2.229 64.115 62.100 -0.357 0.000 1.144 98 T CB -0.393 68.284 68.868 -0.319 0.000 0.864 98 T HN 0.723 nan 8.240 nan 0.000 0.444 99 H N 1.524 120.506 119.070 -0.147 0.000 2.352 99 H HA -0.038 4.518 4.556 0.000 0.000 0.299 99 H C 2.414 177.778 175.328 0.060 0.000 1.097 99 H CA 1.817 57.901 56.048 0.060 0.000 1.311 99 H CB -0.203 29.638 29.762 0.132 0.000 1.377 99 H HN 0.248 nan 8.280 nan 0.000 0.504 100 N N 0.227 119.010 118.700 0.138 0.000 2.166 100 N HA -0.154 4.587 4.740 0.000 0.000 0.186 100 N C 2.045 177.531 175.510 -0.039 0.000 1.019 100 N CA 1.206 54.310 53.050 0.089 0.000 0.856 100 N CB -0.163 38.365 38.487 0.068 0.000 0.993 100 N HN 0.416 nan 8.380 nan 0.000 0.426 101 L N 0.733 121.860 121.223 -0.159 0.000 2.017 101 L HA -0.121 4.219 4.340 0.000 0.000 0.208 101 L C 1.854 178.630 176.870 -0.158 0.000 1.073 101 L CA 1.609 56.333 54.840 -0.192 0.000 0.745 101 L CB -1.113 40.759 42.059 -0.312 0.000 0.894 101 L HN 0.115 nan 8.230 nan 0.000 0.432 102 Y N -1.429 118.695 120.300 -0.292 0.000 2.263 102 Y HA -0.137 4.413 4.550 0.000 0.000 0.292 102 Y C 1.904 177.397 175.900 -0.679 0.000 1.130 102 Y CA 1.122 58.886 58.100 -0.559 0.000 1.179 102 Y CB -0.894 37.039 38.460 -0.879 0.000 0.998 102 Y HN 0.260 nan 8.280 nan 0.000 0.532 103 Y N -0.906 119.353 120.300 -0.068 0.000 2.481 103 Y HA 0.200 4.750 4.550 0.000 0.000 0.247 103 Y C 0.395 176.275 175.900 -0.033 0.000 1.151 103 Y CA -0.233 57.809 58.100 -0.096 0.000 1.238 103 Y CB 0.360 38.675 38.460 -0.242 0.000 1.179 103 Y HN -0.027 nan 8.280 nan 0.000 0.524 104 D N 2.112 122.563 120.400 0.085 0.000 2.689 104 D HA -0.215 4.425 4.640 0.000 0.000 0.237 104 D C -0.230 176.124 176.300 0.090 0.000 1.148 104 D CA 1.611 55.652 54.000 0.067 0.000 0.656 104 D CB -0.760 40.070 40.800 0.050 0.000 1.050 104 D HN 0.755 nan 8.370 nan 0.000 0.426 105 E N -1.767 118.512 120.200 0.131 0.000 2.442 105 E HA 0.493 4.843 4.350 0.000 0.000 0.278 105 E C -1.466 175.220 176.600 0.142 0.000 1.082 105 E CA -1.119 55.352 56.400 0.119 0.000 0.861 105 E CB 0.405 30.190 29.700 0.143 0.000 1.462 105 E HN -0.098 nan 8.360 nan 0.000 0.458 106 D N 0.856 121.267 120.400 0.018 0.000 2.210 106 D HA 0.281 4.921 4.640 0.000 0.000 0.249 106 D C -0.167 176.097 176.300 -0.060 0.000 1.078 106 D CA -0.436 53.500 54.000 -0.107 0.000 0.875 106 D CB 1.017 41.506 40.800 -0.518 0.000 1.175 106 D HN 0.321 nan 8.370 nan 0.000 0.440 107 I N 2.235 122.773 120.570 -0.052 0.000 2.648 107 I HA -0.040 4.130 4.170 0.000 0.000 0.284 107 I C 0.481 176.543 176.117 -0.091 0.000 1.153 107 I CA 0.080 61.155 61.300 -0.374 0.000 1.426 107 I CB -0.227 37.637 38.000 -0.227 0.000 1.381 107 I HN 0.254 nan 8.210 nan 0.000 0.571 108 N N 4.913 123.494 118.700 -0.199 0.000 2.513 108 N HA 0.069 4.809 4.740 0.000 0.000 0.268 108 N C 1.328 176.791 175.510 -0.078 0.000 1.180 108 N CA -0.580 52.421 53.050 -0.082 0.000 0.948 108 N CB 1.439 39.871 38.487 -0.092 0.000 1.083 108 N HN 0.400 nan 8.380 nan 0.000 0.455 109 V N 1.879 121.785 119.914 -0.013 0.000 2.317 109 V HA -0.278 3.842 4.120 0.000 0.000 0.251 109 V C 2.273 178.258 176.094 -0.181 0.000 1.065 109 V CA 1.684 63.968 62.300 -0.026 0.000 1.049 109 V CB -0.510 31.409 31.823 0.160 0.000 0.651 109 V HN 0.777 nan 8.190 nan 0.000 0.450 110 E N 0.162 120.266 120.200 -0.159 0.000 2.077 110 E HA -0.186 4.164 4.350 0.000 0.000 0.193 110 E C 2.441 178.790 176.600 -0.419 0.000 0.989 110 E CA 1.703 57.852 56.400 -0.417 0.000 0.800 110 E CB -0.087 29.587 29.700 -0.044 0.000 0.746 110 E HN 0.634 nan 8.360 nan 0.000 0.452 111 S N 1.385 116.937 115.700 -0.246 0.000 2.356 111 S HA -0.120 4.350 4.470 0.000 0.000 0.223 111 S C 1.857 176.305 174.600 -0.255 0.000 1.032 111 S CA 0.680 58.753 58.200 -0.211 0.000 1.005 111 S CB -0.316 62.789 63.200 -0.158 0.000 0.867 111 S HN 0.311 nan 8.310 nan 0.000 0.449 112 L N 1.957 123.025 121.223 -0.259 0.000 2.042 112 L HA -0.137 4.203 4.340 0.000 0.000 0.210 112 L C 2.012 178.696 176.870 -0.310 0.000 1.076 112 L CA 1.975 56.673 54.840 -0.236 0.000 0.749 112 L CB -1.886 40.044 42.059 -0.215 0.000 0.893 112 L HN 0.294 nan 8.230 nan 0.000 0.432 113 T N -0.154 114.102 114.554 -0.497 0.000 2.674 113 T HA -0.236 4.114 4.350 0.000 0.000 0.265 113 T C 1.723 175.957 174.700 -0.777 0.000 1.039 113 T CA 1.725 63.413 62.100 -0.688 0.000 1.150 113 T CB -0.176 68.017 68.868 -1.125 0.000 0.864 113 T HN 0.309 nan 8.240 nan 0.000 0.427 114 Q N 1.210 120.479 119.800 -0.885 0.000 2.197 114 Q HA -0.104 4.236 4.340 0.000 0.000 0.207 114 Q C 2.355 178.208 176.000 -0.245 0.000 0.984 114 Q CA 1.967 57.416 55.803 -0.590 0.000 0.869 114 Q CB -0.772 27.789 28.738 -0.295 0.000 0.906 114 Q HN 0.452 nan 8.270 nan 0.000 0.426 115 S N -1.679 113.917 115.700 -0.174 0.000 2.357 115 S HA -0.074 4.396 4.470 0.000 0.000 0.221 115 S C 1.800 176.430 174.600 0.050 0.000 1.031 115 S CA 1.140 59.345 58.200 0.009 0.000 0.982 115 S CB -0.325 62.902 63.200 0.045 0.000 0.853 115 S HN 0.300 nan 8.310 nan 0.000 0.458 116 V N 1.289 121.180 119.914 -0.037 0.000 2.295 116 V HA -0.207 3.913 4.120 0.000 0.000 0.246 116 V C 2.631 178.660 176.094 -0.108 0.000 1.049 116 V CA 1.887 64.148 62.300 -0.066 0.000 1.024 116 V CB -1.119 30.633 31.823 -0.118 0.000 0.648 116 V HN 0.656 nan 8.190 nan 0.000 0.447 117 C N 0.203 119.426 119.300 -0.127 0.000 2.419 117 C HA -0.135 4.325 4.460 0.000 0.000 0.283 117 C C 2.314 177.317 174.990 0.022 0.000 1.373 117 C CA 0.671 59.671 59.018 -0.029 0.000 1.781 117 C CB -1.260 26.485 27.740 0.007 0.000 1.886 117 C HN 0.582 nan 8.230 nan 0.000 0.520 118 D N 0.719 121.112 120.400 -0.011 0.000 2.310 118 D HA -0.022 4.618 4.640 0.000 0.000 0.212 118 D C 1.917 178.220 176.300 0.005 0.000 0.965 118 D CA 0.829 54.834 54.000 0.009 0.000 0.879 118 D CB -0.151 40.657 40.800 0.013 0.000 0.921 118 D HN 0.504 nan 8.370 nan 0.000 0.510 119 L N -0.175 121.043 121.223 -0.007 0.000 2.307 119 L HA 0.133 4.473 4.340 0.000 0.000 0.211 119 L C 2.469 179.466 176.870 0.211 0.000 1.099 119 L CA 0.382 55.259 54.840 0.060 0.000 0.816 119 L CB -0.497 41.599 42.059 0.061 0.000 0.952 119 L HN -0.087 nan 8.230 nan 0.000 0.455 120 A N 1.455 124.426 122.820 0.251 0.000 1.873 120 A HA -0.256 4.064 4.320 0.000 0.000 0.219 120 A C 2.021 179.782 177.584 0.294 0.000 1.269 120 A CA 1.960 54.180 52.037 0.305 0.000 0.671 120 A CB -1.081 18.051 19.000 0.219 0.000 0.842 120 A HN 0.408 nan 8.150 nan 0.000 0.460 121 L N -0.674 120.668 121.223 0.200 0.000 2.645 121 L HA 0.044 4.384 4.340 0.000 0.000 0.235 121 L C 1.058 177.842 176.870 -0.144 0.000 1.150 121 L CA -0.047 54.854 54.840 0.101 0.000 0.911 121 L CB -0.305 41.741 42.059 -0.022 0.000 1.077 121 L HN 0.304 nan 8.230 nan 0.000 0.438 122 R N 1.073 121.579 120.500 0.009 0.000 4.779 122 R HA 0.144 4.484 4.340 0.000 0.000 0.217 122 R C -0.459 175.822 176.300 -0.032 0.000 1.934 122 R CA -0.054 56.010 56.100 -0.061 0.000 1.623 122 R CB -0.396 29.895 30.300 -0.016 0.000 1.364 122 R HN 0.160 nan 8.270 nan 0.000 0.799 126 R N 2.058 122.528 120.500 -0.051 0.000 2.605 126 R HA 0.152 4.492 4.340 0.000 0.000 0.271 126 R C -0.373 175.900 176.300 -0.044 0.000 1.418 126 R CA -0.403 55.660 56.100 -0.062 0.000 1.102 126 R CB -0.181 30.047 30.300 -0.121 0.000 1.131 126 R HN 0.084 nan 8.270 nan 0.000 0.554 127 L N 4.760 125.968 121.223 -0.025 0.000 2.259 127 L HA 0.465 4.805 4.340 0.000 0.000 0.288 127 L C -0.689 176.172 176.870 -0.016 0.000 1.051 127 L CA -0.314 54.517 54.840 -0.016 0.000 0.824 127 L CB 0.665 42.719 42.059 -0.009 0.000 1.206 127 L HN 0.800 nan 8.230 nan 0.000 0.429 128 M N 3.070 122.663 119.600 -0.011 0.000 2.429 128 M HA 0.063 4.543 4.480 0.000 0.000 0.221 128 M C 0.269 176.575 176.300 0.009 0.000 0.942 128 M CA 0.066 55.347 55.300 -0.032 0.000 0.805 128 M CB 1.561 34.113 32.600 -0.079 0.000 2.336 128 M HN 0.586 nan 8.290 nan 0.000 0.447 129 S N 3.683 119.375 115.700 -0.014 0.000 2.481 129 S HA 0.077 4.547 4.470 0.000 0.000 0.231 129 S C 0.487 175.085 174.600 -0.002 0.000 0.996 129 S CA 0.740 58.944 58.200 0.006 0.000 0.942 129 S CB -0.129 63.065 63.200 -0.011 0.000 0.768 129 S HN 0.797 nan 8.310 nan 0.000 0.520 130 R N -0.873 119.570 120.500 -0.096 0.000 2.734 130 R HA 0.665 5.005 4.340 0.000 0.000 0.271 130 R C -3.708 172.286 176.300 -0.510 0.000 1.021 130 R CA -2.173 53.767 56.100 -0.266 0.000 0.893 130 R CB -0.031 30.153 30.300 -0.193 0.000 1.244 130 R HN -0.053 nan 8.270 nan 0.000 0.464 131 P HA 0.149 nan 4.420 nan 0.000 0.274 131 P C -0.877 176.180 177.300 -0.406 0.000 1.246 131 P CA -0.308 62.329 63.100 -0.772 0.000 0.795 131 P CB 0.293 31.516 31.700 -0.795 0.000 1.006 132 F N -0.315 119.554 119.950 -0.135 0.000 2.459 132 F HA 0.317 4.844 4.527 0.000 0.000 0.346 132 F C 1.845 177.606 175.800 -0.065 0.000 1.128 132 F CA 0.369 58.326 58.000 -0.071 0.000 1.268 132 F CB 0.188 39.165 39.000 -0.038 0.000 1.161 132 F HN 0.295 nan 8.300 nan 0.000 0.583 133 G N 1.958 110.854 108.800 0.160 0.000 3.814 133 G HA2 0.413 4.373 3.960 0.000 0.000 0.293 133 G HA3 0.413 4.373 3.960 0.000 0.000 0.293 133 G C -1.128 173.824 174.900 0.086 0.000 1.243 133 G CA -0.075 45.077 45.100 0.086 0.000 1.053 133 G HN 0.498 nan 8.290 nan 0.000 0.562 134 V N -0.497 119.477 119.914 0.100 0.000 3.012 134 V HA 0.843 4.963 4.120 0.000 0.000 0.307 134 V C -1.130 174.996 176.094 0.054 0.000 1.166 134 V CA -0.548 61.787 62.300 0.059 0.000 0.974 134 V CB 2.087 33.925 31.823 0.026 0.000 1.040 134 V HN 0.517 nan 8.190 nan 0.000 0.428 135 A N 5.945 128.806 122.820 0.067 0.000 2.337 135 A HA 0.970 5.290 4.320 0.000 0.000 0.331 135 A C -1.291 176.348 177.584 0.091 0.000 1.137 135 A CA -0.699 51.400 52.037 0.104 0.000 0.807 135 A CB 1.398 20.533 19.000 0.225 0.000 1.250 135 A HN 0.904 nan 8.150 nan 0.000 0.468 136 L N 1.042 122.330 121.223 0.108 0.000 2.370 136 L HA 0.531 4.871 4.340 0.000 0.000 0.266 136 L C -0.989 175.980 176.870 0.166 0.000 1.002 136 L CA -0.500 54.391 54.840 0.085 0.000 0.818 136 L CB 1.985 44.046 42.059 0.005 0.000 1.325 136 L HN 0.562 nan 8.230 nan 0.000 0.418 137 L N 3.873 125.161 121.223 0.109 0.000 2.295 137 L HA 0.512 4.852 4.340 0.000 0.000 0.281 137 L C -0.605 176.328 176.870 0.105 0.000 1.018 137 L CA -0.275 54.640 54.840 0.124 0.000 0.841 137 L CB 1.433 43.523 42.059 0.052 0.000 1.218 137 L HN 0.452 nan 8.230 nan 0.000 0.424 138 I N 3.333 123.997 120.570 0.157 0.000 2.321 138 I HA 0.541 4.711 4.170 0.000 0.000 0.291 138 I C 0.233 176.465 176.117 0.191 0.000 0.998 138 I CA -0.199 61.175 61.300 0.122 0.000 1.227 138 I CB 1.633 39.685 38.000 0.087 0.000 1.368 138 I HN 0.588 nan 8.210 nan 0.000 0.466 139 A N 4.779 127.676 122.820 0.129 0.000 2.386 139 A HA 0.977 5.297 4.320 0.000 0.000 0.311 139 A C -0.208 177.471 177.584 0.159 0.000 1.068 139 A CA -0.376 51.760 52.037 0.166 0.000 0.743 139 A CB 1.787 20.883 19.000 0.161 0.000 1.258 139 A HN 0.852 nan 8.150 nan 0.000 0.429 140 G N 0.271 109.196 108.800 0.207 0.000 2.490 140 G HA2 0.551 4.511 3.960 0.000 0.000 0.308 140 G HA3 0.551 4.511 3.960 0.000 0.000 0.308 140 G C -1.735 173.334 174.900 0.281 0.000 1.286 140 G CA -0.374 44.849 45.100 0.205 0.000 0.825 140 G HN 1.161 nan 8.290 nan 0.000 0.479 141 H N 0.198 119.345 119.070 0.128 0.000 2.930 141 H HA 0.651 5.207 4.556 0.000 0.000 0.371 141 H C -1.777 173.584 175.328 0.054 0.000 1.169 141 H CA -0.098 55.934 56.048 -0.027 0.000 1.157 141 H CB 2.729 32.331 29.762 -0.267 0.000 1.789 141 H HN 0.797 nan 8.280 nan 0.000 0.547 142 D N 1.625 121.523 120.400 -0.837 0.000 2.623 142 D HA 0.321 4.961 4.640 0.000 0.000 0.241 142 D C 0.353 176.305 176.300 -0.580 0.000 1.241 142 D CA -0.136 53.595 54.000 -0.449 0.000 0.788 142 D CB 0.894 41.619 40.800 -0.125 0.000 1.413 142 D HN 0.488 nan 8.370 nan 0.000 0.429 143 A N 0.970 123.640 122.820 -0.251 0.000 1.978 143 A HA -0.149 4.171 4.320 0.000 0.000 0.220 143 A C 1.175 178.690 177.584 -0.115 0.000 1.170 143 A CA 1.870 53.827 52.037 -0.134 0.000 0.636 143 A CB -0.870 18.102 19.000 -0.046 0.000 0.810 143 A HN 0.683 nan 8.150 nan 0.000 0.448 144 D N -1.346 118.988 120.400 -0.110 0.000 2.363 144 D HA 0.347 4.987 4.640 0.000 0.000 0.226 144 D C 1.017 177.283 176.300 -0.056 0.000 1.020 144 D CA 0.825 54.787 54.000 -0.063 0.000 0.892 144 D CB 0.292 41.067 40.800 -0.042 0.000 0.900 144 D HN 0.493 nan 8.370 nan 0.000 0.531 145 G N -0.888 107.785 108.800 -0.212 0.000 3.003 145 G HA2 0.277 4.237 3.960 0.000 0.000 0.243 145 G HA3 0.277 4.237 3.960 0.000 0.000 0.243 145 G C -1.380 173.388 174.900 -0.220 0.000 1.176 145 G CA -0.857 44.067 45.100 -0.293 0.000 0.812 145 G HN -0.031 nan 8.290 nan 0.000 0.584 146 Y N 1.335 121.759 120.300 0.207 0.000 2.526 146 Y HA 0.463 5.013 4.550 0.000 0.000 0.330 146 Y C 0.896 176.850 175.900 0.089 0.000 1.156 146 Y CA 0.573 58.787 58.100 0.190 0.000 1.419 146 Y CB 0.650 39.227 38.460 0.196 0.000 1.250 146 Y HN 0.251 nan 8.280 nan 0.000 0.540 147 Q N 2.324 122.257 119.800 0.223 0.000 2.421 147 Q HA 0.652 4.992 4.340 0.000 0.000 0.280 147 Q C -1.880 174.130 176.000 0.018 0.000 1.085 147 Q CA -1.189 54.639 55.803 0.042 0.000 0.807 147 Q CB 2.991 31.750 28.738 0.035 0.000 1.405 147 Q HN 0.561 nan 8.270 nan 0.000 0.419 148 L N 1.657 122.776 121.223 -0.174 0.000 2.409 148 L HA 0.668 5.008 4.340 0.000 0.000 0.272 148 L C -2.010 174.739 176.870 -0.202 0.000 0.980 148 L CA -0.128 54.674 54.840 -0.063 0.000 0.826 148 L CB 1.047 43.102 42.059 -0.007 0.000 1.268 148 L HN 0.537 nan 8.230 nan 0.000 0.407 149 F N 3.127 123.195 119.950 0.197 0.000 2.561 149 F HA 0.478 5.005 4.527 0.000 0.000 0.321 149 F C -0.273 175.724 175.800 0.328 0.000 1.065 149 F CA -0.511 57.660 58.000 0.285 0.000 0.934 149 F CB 1.728 40.862 39.000 0.222 0.000 1.215 149 F HN 0.499 nan 8.300 nan 0.000 0.471 150 H N 1.565 120.950 119.070 0.525 0.000 2.708 150 H HA 0.735 5.291 4.556 0.000 0.000 0.320 150 H C -1.512 174.042 175.328 0.376 0.000 0.991 150 H CA -0.839 55.418 56.048 0.349 0.000 1.243 150 H CB 1.126 31.078 29.762 0.316 0.000 1.446 150 H HN 0.780 nan 8.280 nan 0.000 0.502 151 A N 5.614 128.508 122.820 0.124 0.000 2.258 151 A HA 0.317 4.637 4.320 0.000 0.000 0.316 151 A C -0.336 177.180 177.584 -0.114 0.000 1.279 151 A CA -0.715 51.334 52.037 0.021 0.000 0.876 151 A CB 0.628 19.639 19.000 0.019 0.000 1.170 151 A HN 0.857 nan 8.150 nan 0.000 0.520 152 E N 2.902 123.021 120.200 -0.135 0.000 2.232 152 E HA 0.313 4.663 4.350 0.000 0.000 0.265 152 E C -1.983 174.643 176.600 0.045 0.000 1.001 152 E CA -1.959 54.397 56.400 -0.073 0.000 0.870 152 E CB 1.008 30.656 29.700 -0.087 0.000 1.175 152 E HN 0.338 nan 8.360 nan 0.000 0.407 153 P HA -0.141 nan 4.420 nan 0.000 0.231 153 P C 1.019 178.391 177.300 0.121 0.000 1.158 153 P CA 0.945 64.123 63.100 0.131 0.000 0.763 153 P CB 0.118 31.872 31.700 0.090 0.000 0.805 154 S N -1.769 113.991 115.700 0.100 0.000 2.428 154 S HA 0.118 4.588 4.470 0.000 0.000 0.230 154 S C 1.816 176.496 174.600 0.132 0.000 1.014 154 S CA 0.929 59.196 58.200 0.111 0.000 0.957 154 S CB -1.168 62.085 63.200 0.089 0.000 0.784 154 S HN 0.268 nan 8.310 nan 0.000 0.499 155 G N 0.740 109.620 108.800 0.132 0.000 2.179 155 G HA2 -0.188 3.772 3.960 0.000 0.000 0.220 155 G HA3 -0.188 3.772 3.960 0.000 0.000 0.220 155 G C 0.211 175.208 174.900 0.161 0.000 0.990 155 G CA 0.257 45.440 45.100 0.139 0.000 0.646 155 G HN 1.229 nan 8.290 nan 0.000 0.517 156 T N -0.565 114.073 114.554 0.140 0.000 2.943 156 T HA 0.827 5.177 4.350 0.000 0.000 0.284 156 T C -0.220 174.608 174.700 0.213 0.000 1.015 156 T CA -0.168 62.002 62.100 0.117 0.000 1.042 156 T CB 1.840 70.728 68.868 0.034 0.000 1.055 156 T HN 1.452 nan 8.240 nan 0.000 0.500 157 F N 0.037 119.982 119.950 -0.008 0.000 2.601 157 F HA 0.803 5.330 4.527 0.000 0.000 0.309 157 F C -1.854 174.021 175.800 0.125 0.000 1.089 157 F CA -1.627 56.420 58.000 0.077 0.000 0.940 157 F CB 1.237 40.259 39.000 0.037 0.000 1.273 157 F HN 0.581 nan 8.300 nan 0.000 0.450 158 Y N 1.138 121.615 120.300 0.296 0.000 2.536 158 Y HA 0.581 5.131 4.550 0.000 0.000 0.347 158 Y C -0.420 175.630 175.900 0.249 0.000 1.000 158 Y CA -1.062 57.113 58.100 0.125 0.000 1.051 158 Y CB 2.235 40.716 38.460 0.034 0.000 1.259 158 Y HN 0.758 nan 8.280 nan 0.000 0.468 159 R N 2.167 122.747 120.500 0.134 0.000 2.407 159 R HA 0.510 4.850 4.340 0.000 0.000 0.303 159 R C -1.910 174.238 176.300 -0.254 0.000 0.981 159 R CA -0.329 55.672 56.100 -0.164 0.000 0.905 159 R CB 0.711 30.823 30.300 -0.313 0.000 1.099 159 R HN 0.712 nan 8.270 nan 0.000 0.459 160 Y N 1.103 121.303 120.300 -0.168 0.000 2.576 160 Y HA 0.256 4.806 4.550 0.000 0.000 0.346 160 Y C 0.646 176.370 175.900 -0.294 0.000 1.018 160 Y CA -0.756 57.226 58.100 -0.196 0.000 1.050 160 Y CB 2.324 40.691 38.460 -0.156 0.000 1.280 160 Y HN 0.653 nan 8.280 nan 0.000 0.474 161 N N 0.562 119.083 118.700 -0.298 0.000 2.395 161 N HA 0.355 5.095 4.740 0.000 0.000 0.175 161 N C -0.530 174.677 175.510 -0.504 0.000 1.029 161 N CA 0.620 53.305 53.050 -0.609 0.000 0.897 161 N CB 0.460 38.001 38.487 -1.578 0.000 0.991 161 N HN 0.563 nan 8.380 nan 0.000 0.441 162 A N 0.323 122.930 122.820 -0.355 0.000 2.604 162 A HA 0.722 5.042 4.320 0.000 0.000 0.295 162 A C -1.489 175.980 177.584 -0.193 0.000 1.067 162 A CA -0.508 51.408 52.037 -0.202 0.000 0.683 162 A CB 1.810 20.709 19.000 -0.168 0.000 1.281 162 A HN -0.004 nan 8.150 nan 0.000 0.407 163 K N 0.078 120.334 120.400 -0.241 0.000 2.572 163 K HA 0.738 5.058 4.320 0.000 0.000 0.263 163 K C -1.473 174.931 176.600 -0.326 0.000 0.932 163 K CA 0.501 56.519 56.287 -0.449 0.000 0.838 163 K CB 1.914 33.934 32.500 -0.800 0.000 1.366 163 K HN 1.824 nan 8.250 nan 0.000 0.425 164 A N 4.274 126.893 122.820 -0.335 0.000 2.371 164 A HA 0.862 5.182 4.320 0.000 0.000 0.311 164 A C -0.857 176.565 177.584 -0.271 0.000 1.068 164 A CA -0.773 51.125 52.037 -0.232 0.000 0.744 164 A CB 0.358 19.267 19.000 -0.152 0.000 1.239 164 A HN 0.773 nan 8.150 nan 0.000 0.435 165 I N -0.819 119.628 120.570 -0.205 0.000 2.865 165 I HA 0.966 5.136 4.170 0.000 0.000 0.302 165 I C 0.193 176.260 176.117 -0.085 0.000 1.140 165 I CA -0.396 60.800 61.300 -0.173 0.000 1.021 165 I CB 2.217 40.110 38.000 -0.178 0.000 1.233 165 I HN 1.657 nan 8.210 nan 0.000 0.427 166 G N 3.064 111.834 108.800 -0.050 0.000 2.422 166 G HA2 -0.113 3.847 3.960 0.000 0.000 0.607 166 G HA3 -0.113 3.847 3.960 0.000 0.000 0.607 166 G C 0.291 175.177 174.900 -0.024 0.000 1.270 166 G CA -0.036 45.048 45.100 -0.026 0.000 0.992 166 G HN 1.330 nan 8.290 nan 0.000 0.499 167 S N -0.964 114.727 115.700 -0.015 0.000 2.365 167 S HA 0.031 4.501 4.470 0.000 0.000 0.225 167 S C 2.329 176.918 174.600 -0.019 0.000 1.039 167 S CA 2.360 60.553 58.200 -0.013 0.000 1.033 167 S CB -0.587 62.608 63.200 -0.008 0.000 0.887 167 S HN 2.218 nan 8.310 nan 0.000 0.447 168 G N 1.204 109.990 108.800 -0.024 0.000 3.181 168 G HA2 0.231 4.191 3.960 0.000 0.000 0.219 168 G HA3 0.231 4.191 3.960 0.000 0.000 0.219 168 G C 1.334 176.210 174.900 -0.039 0.000 1.182 168 G CA 0.469 45.553 45.100 -0.027 0.000 0.791 168 G HN 0.686 nan 8.290 nan 0.000 0.537 169 S N 1.974 117.645 115.700 -0.049 0.000 2.359 169 S HA -0.246 4.224 4.470 0.000 0.000 0.222 169 S C 2.136 176.696 174.600 -0.067 0.000 1.038 169 S CA 1.800 59.955 58.200 -0.074 0.000 1.051 169 S CB -0.371 62.777 63.200 -0.088 0.000 0.944 169 S HN 0.509 nan 8.310 nan 0.000 0.433 170 E N 2.387 122.560 120.200 -0.046 0.000 2.110 170 E HA -0.057 4.293 4.350 0.000 0.000 0.193 170 E C 2.222 178.804 176.600 -0.029 0.000 0.988 170 E CA 1.505 57.883 56.400 -0.036 0.000 0.804 170 E CB -1.501 28.186 29.700 -0.021 0.000 0.745 170 E HN 0.599 nan 8.360 nan 0.000 0.458 171 G N 1.362 110.147 108.800 -0.025 0.000 2.404 171 G HA2 -0.128 3.832 3.960 0.000 0.000 0.215 171 G HA3 -0.128 3.832 3.960 0.000 0.000 0.215 171 G C 1.833 176.720 174.900 -0.022 0.000 1.174 171 G CA 1.580 46.668 45.100 -0.019 0.000 0.780 171 G HN 0.510 nan 8.290 nan 0.000 0.537 172 A N -0.095 122.706 122.820 -0.032 0.000 1.969 172 A HA 0.010 4.330 4.320 0.000 0.000 0.218 172 A C 2.277 179.837 177.584 -0.040 0.000 1.169 172 A CA 2.111 54.128 52.037 -0.035 0.000 0.635 172 A CB -0.315 18.658 19.000 -0.046 0.000 0.810 172 A HN 0.396 nan 8.150 nan 0.000 0.445 173 Q N -0.007 119.760 119.800 -0.055 0.000 2.079 173 Q HA 0.017 4.357 4.340 0.000 0.000 0.200 173 Q C 2.057 178.042 176.000 -0.026 0.000 0.974 173 Q CA 1.944 57.710 55.803 -0.062 0.000 0.840 173 Q CB -0.608 28.081 28.738 -0.082 0.000 0.898 173 Q HN 0.542 nan 8.270 nan 0.000 0.430 174 A N 0.013 122.823 122.820 -0.017 0.000 1.940 174 A HA -0.223 4.097 4.320 0.000 0.000 0.219 174 A C 2.025 179.615 177.584 0.010 0.000 1.176 174 A CA 1.822 53.858 52.037 -0.001 0.000 0.631 174 A CB -0.694 18.304 19.000 -0.002 0.000 0.814 174 A HN 0.448 nan 8.150 nan 0.000 0.446 175 E N 0.201 120.404 120.200 0.005 0.000 2.017 175 E HA -0.135 4.215 4.350 0.000 0.000 0.193 175 E C 1.869 178.490 176.600 0.035 0.000 0.997 175 E CA 1.377 57.786 56.400 0.015 0.000 0.804 175 E CB -0.448 29.257 29.700 0.007 0.000 0.757 175 E HN 0.573 nan 8.360 nan 0.000 0.448 176 L N 0.187 121.430 121.223 0.032 0.000 2.081 176 L HA -0.212 4.128 4.340 0.000 0.000 0.212 176 L C 2.427 179.364 176.870 0.112 0.000 1.080 176 L CA 0.518 55.400 54.840 0.070 0.000 0.754 176 L CB -0.532 41.542 42.059 0.025 0.000 0.893 176 L HN 0.286 nan 8.230 nan 0.000 0.433 177 L N 0.240 121.506 121.223 0.071 0.000 2.043 177 L HA -0.251 4.089 4.340 0.000 0.000 0.212 177 L C 2.349 179.288 176.870 0.115 0.000 1.075 177 L CA 1.983 56.875 54.840 0.086 0.000 0.752 177 L CB -1.146 40.942 42.059 0.048 0.000 0.891 177 L HN 0.466 nan 8.230 nan 0.000 0.432 178 N N -0.671 118.080 118.700 0.084 0.000 2.220 178 N HA -0.114 4.626 4.740 0.000 0.000 0.182 178 N C 1.592 177.148 175.510 0.077 0.000 1.023 178 N CA 0.738 53.830 53.050 0.070 0.000 0.856 178 N CB -0.129 38.383 38.487 0.042 0.000 0.997 178 N HN 0.310 nan 8.380 nan 0.000 0.429 179 E N 0.377 120.626 120.200 0.081 0.000 2.110 179 E HA -0.142 4.208 4.350 0.000 0.000 0.193 179 E C 0.798 177.446 176.600 0.080 0.000 0.988 179 E CA 0.449 56.889 56.400 0.067 0.000 0.804 179 E CB -0.220 29.519 29.700 0.065 0.000 0.745 179 E HN 0.381 nan 8.360 nan 0.000 0.458 185 T N -1.604 112.905 114.554 -0.075 0.000 2.952 185 T HA 0.413 4.763 4.350 0.000 0.000 0.286 185 T C 0.667 175.341 174.700 -0.042 0.000 1.024 185 T CA -0.691 61.378 62.100 -0.053 0.000 1.029 185 T CB 1.701 70.543 68.868 -0.043 0.000 1.094 185 T HN 0.498 nan 8.240 nan 0.000 0.515 186 L N 1.099 122.297 121.223 -0.042 0.000 2.043 186 L HA -0.029 4.311 4.340 0.000 0.000 0.212 186 L C 2.517 179.387 176.870 0.001 0.000 1.075 186 L CA 1.877 56.700 54.840 -0.029 0.000 0.752 186 L CB -0.839 41.201 42.059 -0.032 0.000 0.891 186 L HN 0.745 nan 8.230 nan 0.000 0.432 187 K N -0.511 119.887 120.400 -0.002 0.000 2.097 187 K HA -0.173 4.147 4.320 0.000 0.000 0.206 187 K C 1.965 178.568 176.600 0.005 0.000 1.049 187 K CA 1.746 58.037 56.287 0.008 0.000 0.933 187 K CB -0.140 32.357 32.500 -0.005 0.000 0.717 187 K HN 0.537 nan 8.250 nan 0.000 0.442 188 E N 0.401 120.594 120.200 -0.012 0.000 2.153 188 E HA -0.161 4.189 4.350 0.000 0.000 0.194 188 E C 1.963 178.561 176.600 -0.003 0.000 0.988 188 E CA 0.939 57.329 56.400 -0.017 0.000 0.811 188 E CB -0.041 29.635 29.700 -0.040 0.000 0.746 188 E HN 0.291 nan 8.360 nan 0.000 0.466 189 A N 1.499 124.321 122.820 0.003 0.000 1.898 189 A HA -0.212 4.108 4.320 0.000 0.000 0.216 189 A C 1.918 179.517 177.584 0.024 0.000 1.181 189 A CA 1.261 53.312 52.037 0.024 0.000 0.620 189 A CB -0.324 18.694 19.000 0.030 0.000 0.819 189 A HN 0.142 nan 8.150 nan 0.000 0.442 190 E N -0.315 119.903 120.200 0.030 0.000 2.023 190 E HA -0.204 4.146 4.350 0.000 0.000 0.196 190 E C 1.857 178.477 176.600 0.034 0.000 1.003 190 E CA 1.269 57.696 56.400 0.045 0.000 0.809 190 E CB -0.311 29.453 29.700 0.108 0.000 0.755 190 E HN 0.369 nan 8.360 nan 0.000 0.449 191 L N 0.675 121.915 121.223 0.029 0.000 2.042 191 L HA -0.165 4.175 4.340 0.000 0.000 0.210 191 L C 2.375 179.253 176.870 0.014 0.000 1.076 191 L CA 1.224 56.076 54.840 0.019 0.000 0.749 191 L CB -1.093 40.973 42.059 0.011 0.000 0.893 191 L HN 0.216 nan 8.230 nan 0.000 0.432 192 L N -0.919 120.313 121.223 0.014 0.000 2.017 192 L HA -0.159 4.181 4.340 0.000 0.000 0.208 192 L C 2.504 179.383 176.870 0.015 0.000 1.073 192 L CA 1.559 56.409 54.840 0.017 0.000 0.745 192 L CB -0.744 41.331 42.059 0.027 0.000 0.894 192 L HN 0.021 nan 8.230 nan 0.000 0.432 193 V N -0.745 119.176 119.914 0.011 0.000 2.343 193 V HA -0.264 3.856 4.120 0.000 0.000 0.247 193 V C 2.540 178.631 176.094 -0.006 0.000 1.051 193 V CA 1.485 63.784 62.300 -0.002 0.000 1.036 193 V CB -0.570 31.243 31.823 -0.017 0.000 0.654 193 V HN 0.391 nan 8.190 nan 0.000 0.451 194 L N 0.153 121.376 121.223 -0.000 0.000 2.083 194 L HA -0.170 4.170 4.340 0.000 0.000 0.209 194 L C 2.374 179.245 176.870 0.002 0.000 1.083 194 L CA 1.969 56.810 54.840 0.002 0.000 0.752 194 L CB -0.947 41.119 42.059 0.013 0.000 0.899 194 L HN 0.338 nan 8.230 nan 0.000 0.433 195 K N -0.580 119.822 120.400 0.003 0.000 2.007 195 K HA -0.129 4.191 4.320 0.000 0.000 0.206 195 K C 2.001 178.601 176.600 -0.000 0.000 1.047 195 K CA 1.216 57.505 56.287 0.003 0.000 0.937 195 K CB 0.015 32.517 32.500 0.004 0.000 0.718 195 K HN 0.179 nan 8.250 nan 0.000 0.438 196 I N 2.033 122.603 120.570 -0.001 0.000 2.208 196 I HA -0.288 3.882 4.170 0.000 0.000 0.245 196 I C 2.448 178.559 176.117 -0.010 0.000 1.097 196 I CA 1.252 62.548 61.300 -0.005 0.000 1.363 196 I CB -1.213 36.783 38.000 -0.008 0.000 1.051 196 I HN 0.254 nan 8.210 nan 0.000 0.413 197 L N 0.676 121.892 121.223 -0.011 0.000 2.012 197 L HA -0.250 4.090 4.340 0.000 0.000 0.210 197 L C 2.730 179.595 176.870 -0.009 0.000 1.073 197 L CA 1.664 56.496 54.840 -0.013 0.000 0.748 197 L CB -0.620 41.431 42.059 -0.013 0.000 0.891 197 L HN 0.261 nan 8.230 nan 0.000 0.431 198 K N -0.109 120.288 120.400 -0.005 0.000 2.113 198 K HA -0.249 4.071 4.320 0.000 0.000 0.208 198 K C 2.099 178.697 176.600 -0.004 0.000 1.047 198 K CA 1.597 57.882 56.287 -0.003 0.000 0.928 198 K CB 0.006 32.506 32.500 -0.001 0.000 0.716 198 K HN 0.400 nan 8.250 nan 0.000 0.446 199 Q N -0.054 119.744 119.800 -0.005 0.000 2.046 199 Q HA -0.122 4.218 4.340 0.000 0.000 0.200 199 Q C 2.162 178.158 176.000 -0.006 0.000 0.975 199 Q CA 1.828 57.628 55.803 -0.005 0.000 0.836 199 Q CB 0.001 28.737 28.738 -0.005 0.000 0.896 199 Q HN 0.400 nan 8.270 nan 0.000 0.428 200 V N -2.577 117.332 119.914 -0.009 0.000 3.235 200 V HA 0.097 4.217 4.120 0.000 0.000 0.259 200 V C 1.081 177.169 176.094 -0.009 0.000 1.133 200 V CA 0.266 62.559 62.300 -0.011 0.000 1.128 200 V CB -0.341 31.473 31.823 -0.016 0.000 0.757 200 V HN 0.149 nan 8.190 nan 0.000 0.469 201 M N 1.858 121.453 119.600 -0.008 0.000 2.238 201 M HA 0.228 4.708 4.480 0.000 0.000 0.350 201 M C 0.626 176.924 176.300 -0.005 0.000 1.321 201 M CA 0.309 55.605 55.300 -0.007 0.000 1.097 201 M CB 0.461 33.058 32.600 -0.006 0.000 1.713 201 M HN 0.337 nan 8.290 nan 0.000 0.455 206 K N 1.829 122.229 120.400 0.000 0.000 2.310 206 K HA 0.284 4.604 4.320 0.000 0.000 0.290 206 K C 0.131 176.731 176.600 0.001 0.000 1.077 206 K CA -0.338 55.949 56.287 0.000 0.000 0.922 206 K CB 0.317 32.817 32.500 0.001 0.000 1.057 206 K HN 0.559 nan 8.250 nan 0.000 0.479 207 L N 5.822 127.045 121.223 0.001 0.000 2.628 207 L HA -0.064 4.276 4.340 0.000 0.000 0.274 207 L C -0.428 176.444 176.870 0.004 0.000 1.209 207 L CA 0.608 55.449 54.840 0.002 0.000 0.930 207 L CB 0.096 42.156 42.059 0.001 0.000 1.183 207 L HN 0.825 nan 8.230 nan 0.000 0.492 208 D N 3.939 124.342 120.400 0.005 0.000 2.610 208 D HA 0.130 4.770 4.640 0.000 0.000 0.271 208 D C -0.925 175.381 176.300 0.010 0.000 1.174 208 D CA -0.746 53.258 54.000 0.007 0.000 0.949 208 D CB 0.740 41.543 40.800 0.006 0.000 1.430 208 D HN 0.466 nan 8.370 nan 0.000 0.467 209 E N 0.837 121.044 120.200 0.012 0.000 1.774 209 E HA 0.382 4.732 4.350 0.000 0.000 0.265 209 E C 0.189 176.798 176.600 0.015 0.000 1.207 209 E CA -0.135 56.275 56.400 0.017 0.000 1.054 209 E CB -1.044 28.668 29.700 0.019 0.000 1.074 209 E HN 0.814 nan 8.360 nan 0.000 0.433 210 A N 2.680 125.503 122.820 0.004 0.000 2.949 210 A HA -0.245 4.075 4.320 0.000 0.000 0.630 210 A C -0.125 177.459 177.584 0.001 0.000 1.930 210 A CA 1.244 53.281 52.037 0.000 0.000 2.224 210 A CB -0.605 18.395 19.000 -0.000 0.000 1.806 210 A HN 0.865 nan 8.150 nan 0.000 0.605 211 Q N 0.147 119.941 119.800 -0.009 0.000 2.309 211 Q HA 0.752 5.092 4.340 0.000 0.000 0.273 211 Q C -1.379 174.583 176.000 -0.063 0.000 1.040 211 Q CA -0.789 55.004 55.803 -0.016 0.000 0.834 211 Q CB 1.358 30.093 28.738 -0.005 0.000 1.345 211 Q HN 0.882 nan 8.270 nan 0.000 0.414 212 L N 1.745 122.902 121.223 -0.110 0.000 2.304 212 L HA 0.812 5.152 4.340 0.000 0.000 0.268 212 L C -0.459 176.076 176.870 -0.558 0.000 1.010 212 L CA -0.609 54.047 54.840 -0.306 0.000 0.813 212 L CB 2.143 44.007 42.059 -0.325 0.000 1.315 212 L HN 0.962 nan 8.230 nan 0.000 0.445 213 S N -0.275 114.933 115.700 -0.820 0.000 2.627 213 S HA 0.664 5.134 4.470 0.000 0.000 0.268 213 S C -1.017 173.194 174.600 -0.648 0.000 1.130 213 S CA -0.744 56.963 58.200 -0.820 0.000 0.819 213 S CB 1.313 64.231 63.200 -0.469 0.000 1.100 213 S HN 1.039 nan 8.310 nan 0.000 0.465 214 C N 0.767 119.804 119.300 -0.437 0.000 3.314 214 C HA 0.909 5.369 4.460 0.000 0.000 0.344 214 C C -1.648 173.313 174.990 -0.049 0.000 1.461 214 C CA -0.688 58.240 59.018 -0.149 0.000 1.249 214 C CB 0.808 28.533 27.740 -0.025 0.000 1.632 214 C HN 1.321 nan 8.230 nan 0.000 0.452 215 I N 2.771 123.404 120.570 0.105 0.000 2.571 215 I HA 0.674 4.844 4.170 0.000 0.000 0.289 215 I C -0.589 175.680 176.117 0.253 0.000 1.115 215 I CA 0.309 61.745 61.300 0.225 0.000 1.045 215 I CB 1.902 40.120 38.000 0.363 0.000 1.238 215 I HN 1.228 nan 8.210 nan 0.000 0.424 216 T N 3.062 117.757 114.554 0.236 0.000 2.893 216 T HA 0.386 4.736 4.350 0.000 0.000 0.291 216 T C 0.826 175.643 174.700 0.194 0.000 1.028 216 T CA -0.769 61.491 62.100 0.266 0.000 0.995 216 T CB 2.502 71.439 68.868 0.115 0.000 1.051 216 T HN 0.742 nan 8.240 nan 0.000 0.470 217 K N 0.746 121.192 120.400 0.077 0.000 2.113 217 K HA -0.237 4.083 4.320 0.000 0.000 0.208 217 K C 2.082 178.655 176.600 -0.046 0.000 1.047 217 K CA 1.697 57.836 56.287 -0.247 0.000 0.928 217 K CB -0.089 32.058 32.500 -0.588 0.000 0.716 217 K HN 0.757 nan 8.250 nan 0.000 0.446 218 Q N 0.100 119.906 119.800 0.010 0.000 2.016 218 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 218 Q C 0.428 176.451 176.000 0.039 0.000 0.978 218 Q CA 2.227 58.043 55.803 0.021 0.000 0.833 218 Q CB 0.202 28.954 28.738 0.024 0.000 0.895 218 Q HN 0.430 nan 8.270 nan 0.000 0.427 219 D N -1.171 119.262 120.400 0.055 0.000 2.433 219 D HA 0.255 4.895 4.640 0.000 0.000 0.211 219 D C 0.349 176.705 176.300 0.093 0.000 1.114 219 D CA 0.594 54.630 54.000 0.060 0.000 0.837 219 D CB 0.987 41.812 40.800 0.041 0.000 0.984 219 D HN 0.471 nan 8.370 nan 0.000 0.505 220 G N 1.321 110.197 108.800 0.127 0.000 2.645 220 G HA2 -0.298 3.662 3.960 0.000 0.000 0.239 220 G HA3 -0.298 3.662 3.960 0.000 0.000 0.239 220 G C -0.374 174.655 174.900 0.215 0.000 1.331 220 G CA -0.617 44.599 45.100 0.193 0.000 0.890 220 G HN 0.266 nan 8.290 nan 0.000 0.572 221 F N 1.925 121.939 119.950 0.107 0.000 2.504 221 F HA 0.603 5.130 4.527 0.000 0.000 0.369 221 F C 0.481 176.330 175.800 0.083 0.000 1.082 221 F CA 0.043 58.096 58.000 0.087 0.000 1.216 221 F CB 0.555 39.591 39.000 0.060 0.000 1.108 221 F HN 0.360 nan 8.300 nan 0.000 0.554 222 K N 7.835 127.873 120.400 -0.603 0.000 2.464 222 K HA 0.446 4.766 4.320 0.000 0.000 0.253 222 K C -1.035 175.221 176.600 -0.574 0.000 0.933 222 K CA -0.601 55.445 56.287 -0.401 0.000 0.801 222 K CB 2.480 34.931 32.500 -0.082 0.000 1.271 222 K HN 0.637 nan 8.250 nan 0.000 0.430 223 I N 3.316 123.688 120.570 -0.329 0.000 2.321 223 I HA 0.251 4.421 4.170 0.000 0.000 0.291 223 I C 0.069 176.230 176.117 0.073 0.000 0.998 223 I CA -0.847 60.337 61.300 -0.194 0.000 1.227 223 I CB 0.593 38.554 38.000 -0.066 0.000 1.368 223 I HN 0.385 nan 8.210 nan 0.000 0.466 224 Y N 5.220 125.444 120.300 -0.128 0.000 2.632 224 Y HA -0.033 4.517 4.550 0.000 0.000 0.329 224 Y C 0.926 176.796 175.900 -0.050 0.000 1.174 224 Y CA -1.179 56.873 58.100 -0.080 0.000 1.469 224 Y CB 0.379 38.799 38.460 -0.067 0.000 1.242 224 Y HN 0.566 nan 8.280 nan 0.000 0.540 225 D N 2.572 123.029 120.400 0.095 0.000 2.362 225 D HA -0.035 4.605 4.640 0.000 0.000 0.242 225 D C 0.186 176.514 176.300 0.047 0.000 1.132 225 D CA -0.274 53.756 54.000 0.049 0.000 0.907 225 D CB 0.781 41.590 40.800 0.015 0.000 1.195 225 D HN 0.651 nan 8.370 nan 0.000 0.429 226 N N 0.815 119.536 118.700 0.036 0.000 2.049 226 N HA -0.272 4.468 4.740 0.000 0.000 0.198 226 N C 1.170 176.692 175.510 0.020 0.000 1.030 226 N CA 1.720 54.788 53.050 0.030 0.000 0.870 226 N CB -0.099 38.400 38.487 0.020 0.000 1.045 226 N HN 0.501 nan 8.380 nan 0.000 0.434 227 E N 0.943 121.147 120.200 0.007 0.000 2.070 227 E HA -0.215 4.135 4.350 0.000 0.000 0.197 227 E C 1.819 178.411 176.600 -0.014 0.000 1.004 227 E CA 1.160 57.557 56.400 -0.005 0.000 0.805 227 E CB -0.106 29.587 29.700 -0.012 0.000 0.744 227 E HN 0.335 nan 8.360 nan 0.000 0.451 228 K N -0.191 120.192 120.400 -0.027 0.000 2.097 228 K HA -0.117 4.203 4.320 0.000 0.000 0.206 228 K C 1.852 178.439 176.600 -0.022 0.000 1.049 228 K CA 1.665 57.913 56.287 -0.066 0.000 0.933 228 K CB -0.065 32.345 32.500 -0.151 0.000 0.717 228 K HN 0.093 nan 8.250 nan 0.000 0.442 229 T N 0.596 115.175 114.554 0.042 0.000 2.812 229 T HA -0.022 4.328 4.350 0.000 0.000 0.264 229 T C 1.864 176.589 174.700 0.042 0.000 1.042 229 T CA 1.062 63.212 62.100 0.085 0.000 1.140 229 T CB -0.258 68.672 68.868 0.103 0.000 0.870 229 T HN 0.396 nan 8.240 nan 0.000 0.445 230 A N 1.995 124.829 122.820 0.024 0.000 1.917 230 A HA -0.230 4.090 4.320 0.000 0.000 0.219 230 A C 2.141 179.729 177.584 0.007 0.000 1.182 230 A CA 1.953 53.998 52.037 0.013 0.000 0.633 230 A CB -0.657 18.348 19.000 0.007 0.000 0.819 230 A HN 0.633 nan 8.150 nan 0.000 0.448 231 E N -0.317 119.883 120.200 -0.001 0.000 2.153 231 E HA -0.132 4.218 4.350 0.000 0.000 0.194 231 E C 1.859 178.458 176.600 -0.002 0.000 0.988 231 E CA 1.092 57.488 56.400 -0.008 0.000 0.811 231 E CB -0.286 29.401 29.700 -0.022 0.000 0.746 231 E HN 0.652 nan 8.360 nan 0.000 0.466 232 L N 0.904 122.132 121.223 0.008 0.000 2.179 232 L HA -0.043 4.297 4.340 0.000 0.000 0.208 232 L C 1.273 178.154 176.870 0.018 0.000 1.096 232 L CA 0.018 54.870 54.840 0.019 0.000 0.779 232 L CB -0.143 41.945 42.059 0.049 0.000 0.922 232 L HN 0.099 nan 8.230 nan 0.000 0.443 236 E N 1.550 121.749 120.200 -0.000 0.000 2.171 236 E HA -0.181 4.169 4.350 0.000 0.000 0.197 236 E C 1.782 178.382 176.600 -0.000 0.000 0.997 236 E CA 1.240 57.639 56.400 -0.002 0.000 0.810 236 E CB 0.116 29.814 29.700 -0.003 0.000 0.738 236 E HN 0.388 nan 8.360 nan 0.000 0.467 237 L N 0.960 122.185 121.223 0.003 0.000 2.007 237 L HA -0.155 4.185 4.340 0.000 0.000 0.205 237 L C 2.603 179.474 176.870 0.001 0.000 1.073 237 L CA 1.679 56.521 54.840 0.003 0.000 0.744 237 L CB -0.550 41.513 42.059 0.006 0.000 0.898 237 L HN 0.134 nan 8.230 nan 0.000 0.435 238 K N 0.127 120.527 120.400 0.001 0.000 2.089 238 K HA -0.279 4.041 4.320 0.000 0.000 0.210 238 K C 1.745 178.345 176.600 -0.001 0.000 1.048 238 K CA 2.163 58.450 56.287 0.000 0.000 0.926 238 K CB -0.045 32.455 32.500 0.000 0.000 0.714 238 K HN 0.451 nan 8.250 nan 0.000 0.448 239 E N 0.332 120.531 120.200 -0.002 0.000 2.007 239 E HA -0.157 4.193 4.350 0.000 0.000 0.194 239 E C 1.992 178.590 176.600 -0.004 0.000 0.999 239 E CA 1.465 57.863 56.400 -0.003 0.000 0.811 239 E CB 0.034 29.731 29.700 -0.004 0.000 0.762 239 E HN 0.266 nan 8.360 nan 0.000 0.450 240 K N 0.694 121.092 120.400 -0.004 0.000 2.286 240 K HA -0.198 4.122 4.320 0.000 0.000 0.203 240 K C 1.925 178.522 176.600 -0.004 0.000 1.045 240 K CA 1.124 57.408 56.287 -0.005 0.000 0.935 240 K CB -0.064 32.433 32.500 -0.005 0.000 0.737 240 K HN 0.252 nan 8.250 nan 0.000 0.460 241 E N 0.417 120.615 120.200 -0.003 0.000 2.060 241 E HA -0.060 4.290 4.350 0.000 0.000 0.189 241 E C 2.067 178.666 176.600 -0.002 0.000 0.974 241 E CA 0.696 57.095 56.400 -0.002 0.000 0.808 241 E CB -0.028 29.671 29.700 -0.001 0.000 0.768 241 E HN 0.274 nan 8.360 nan 0.000 0.453 242 A N 1.522 124.341 122.820 -0.002 0.000 2.121 242 A HA 0.026 4.346 4.320 0.000 0.000 0.218 242 A C 1.955 179.537 177.584 -0.003 0.000 1.154 242 A CA 1.093 53.129 52.037 -0.002 0.000 0.679 242 A CB -0.247 18.752 19.000 -0.002 0.000 0.795 242 A HN 0.184 nan 8.150 nan 0.000 0.458 243 A N -0.236 122.582 122.820 -0.004 0.000 2.840 243 A HA 0.501 4.821 4.320 0.000 0.000 0.269 243 A C 0.236 177.817 177.584 -0.004 0.000 1.439 243 A CA 0.105 52.140 52.037 -0.004 0.000 1.083 243 A CB -0.385 18.612 19.000 -0.005 0.000 1.019 243 A HN 0.377 nan 8.150 nan 0.000 0.607 244 E N 0.000 120.198 120.200 -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