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_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 0.000 176.283 176.300 -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 -0.021 0.000 0.688 10 R N -0.090 120.387 120.500 -0.038 0.000 2.744 10 R HA 0.694 5.034 4.340 0.000 0.000 0.279 10 R C 0.511 176.798 176.300 -0.023 0.000 0.977 10 R CA -0.371 55.702 56.100 -0.044 0.000 0.906 10 R CB 1.647 31.884 30.300 -0.106 0.000 1.197 10 R HN 0.416 nan 8.270 nan 0.000 0.463 11 G N 0.369 109.166 108.800 -0.004 0.000 2.466 11 G HA2 -0.084 3.876 3.960 0.000 0.000 0.279 11 G HA3 -0.084 3.876 3.960 0.000 0.000 0.279 11 G C 0.344 175.261 174.900 0.029 0.000 1.410 11 G CA 0.615 45.722 45.100 0.011 0.000 1.065 11 G HN 0.967 nan 8.290 nan 0.000 0.547 12 E N -2.112 118.068 120.200 -0.033 0.000 4.809 12 E HA -0.401 3.949 4.350 0.000 0.000 0.177 12 E C 0.618 177.201 176.600 -0.028 0.000 0.994 12 E CA 2.325 58.710 56.400 -0.026 0.000 1.398 12 E CB -0.633 29.052 29.700 -0.024 0.000 1.720 12 E HN 1.726 nan 8.360 nan 0.000 0.335 13 S N -2.191 113.550 115.700 0.068 0.000 2.514 13 S HA 0.166 4.636 4.470 0.000 0.000 0.296 13 S C -0.233 174.297 174.600 -0.116 0.000 0.634 13 S CA 0.067 58.250 58.200 -0.029 0.000 1.427 13 S CB -0.348 62.739 63.200 -0.188 0.000 1.730 13 S HN 0.387 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 -1.014 175.243 176.300 -0.071 0.000 0.621 14 D CA 0.964 54.941 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 0.938 nan 8.370 nan 0.000 0.595 15 F N 0.439 120.445 119.950 0.094 0.000 2.596 15 F HA 0.501 5.028 4.527 -0.000 0.000 0.311 15 F C 0.177 175.903 175.800 -0.124 0.000 1.116 15 F CA -0.627 57.338 58.000 -0.059 0.000 0.957 15 F CB 1.953 40.928 39.000 -0.041 0.000 1.250 15 F HN 0.276 nan 8.300 nan 0.000 0.444 16 S N 2.175 117.680 115.700 -0.326 0.000 2.614 16 S HA 0.369 4.839 4.470 0.000 0.000 0.265 16 S C -2.149 172.417 174.600 -0.057 0.000 1.303 16 S CA -0.993 56.924 58.200 -0.471 0.000 1.000 16 S CB 1.147 63.810 63.200 -0.895 0.000 0.935 16 S HN 0.412 nan 8.310 nan 0.000 0.551 17 P HA -0.013 nan 4.420 nan 0.000 0.234 17 P C 0.773 178.062 177.300 -0.017 0.000 1.162 17 P CA 0.787 63.906 63.100 0.031 0.000 0.759 17 P CB -0.446 31.291 31.700 0.062 0.000 0.813 18 S N -1.602 113.885 115.700 -0.354 0.000 2.889 18 S HA 0.049 4.519 4.470 0.000 0.000 0.235 18 S C 1.996 176.482 174.600 -0.189 0.000 0.978 18 S CA 0.460 58.543 58.200 -0.195 0.000 1.010 18 S CB -1.712 61.404 63.200 -0.139 0.000 0.799 18 S HN 0.329 nan 8.310 nan 0.000 0.534 19 G N 2.536 111.287 108.800 -0.081 0.000 2.650 19 G HA2 -0.526 3.434 3.960 0.000 0.000 0.246 19 G HA3 -0.526 3.434 3.960 0.000 0.000 0.246 19 G C 0.306 175.235 174.900 0.049 0.000 0.999 19 G CA 0.977 46.005 45.100 -0.119 0.000 0.671 19 G HN 1.096 nan 8.290 nan 0.000 0.579 20 N N 0.628 119.332 118.700 0.007 0.000 2.028 20 N HA 0.026 4.766 4.740 0.000 0.000 0.268 20 N C 0.547 176.059 175.510 0.003 0.000 1.217 20 N CA 1.046 54.099 53.050 0.005 0.000 0.849 20 N CB -0.303 38.187 38.487 0.004 0.000 1.050 20 N HN 1.519 nan 8.380 nan 0.000 0.479 21 L N -1.508 119.637 121.223 -0.130 0.000 3.133 21 L HA -0.287 4.053 4.340 0.000 0.000 0.532 21 L C 0.830 177.536 176.870 -0.273 0.000 1.002 21 L CA 0.179 54.866 54.840 -0.255 0.000 1.276 21 L CB -0.857 41.090 42.059 -0.186 0.000 1.195 21 L HN 0.571 nan 8.230 nan 0.000 0.594 22 F N 0.684 120.470 119.950 -0.273 0.000 2.032 22 F HA -0.318 4.209 4.527 -0.000 0.000 0.297 22 F C 2.381 177.716 175.800 -0.775 0.000 1.125 22 F CA 2.073 59.705 58.000 -0.613 0.000 1.202 22 F CB -0.309 38.374 39.000 -0.529 0.000 0.958 22 F HN 0.627 nan 8.300 nan 0.000 0.491 23 Q N 0.217 119.896 119.800 -0.203 0.000 2.248 23 Q HA -0.157 4.183 4.340 0.000 0.000 0.208 23 Q C 2.461 178.339 176.000 -0.204 0.000 0.984 23 Q CA 1.315 57.006 55.803 -0.186 0.000 0.875 23 Q CB -0.828 27.814 28.738 -0.161 0.000 0.910 23 Q HN 0.359 nan 8.270 nan 0.000 0.433 24 V N 0.871 120.681 119.914 -0.173 0.000 2.407 24 V HA -0.151 3.969 4.120 0.000 0.000 0.245 24 V C 2.146 178.209 176.094 -0.052 0.000 1.041 24 V CA 1.294 63.529 62.300 -0.108 0.000 1.040 24 V CB -0.282 31.525 31.823 -0.026 0.000 0.671 24 V HN 0.223 nan 8.190 nan 0.000 0.455 25 E N -0.184 119.962 120.200 -0.089 0.000 2.110 25 E HA -0.179 4.171 4.350 0.000 0.000 0.193 25 E C 2.167 178.863 176.600 0.160 0.000 0.988 25 E CA 1.345 57.747 56.400 0.003 0.000 0.804 25 E CB -0.377 29.299 29.700 -0.040 0.000 0.745 25 E HN 0.663 nan 8.360 nan 0.000 0.458 26 Y N 0.825 121.151 120.300 0.043 0.000 2.352 26 Y HA -0.038 4.513 4.550 0.000 0.000 0.292 26 Y C 2.655 178.558 175.900 0.006 0.000 1.136 26 Y CA 0.424 58.544 58.100 0.033 0.000 1.227 26 Y CB -1.059 37.423 38.460 0.038 0.000 0.991 26 Y HN -0.019 nan 8.280 nan 0.000 0.545 27 S N -0.008 115.770 115.700 0.130 0.000 2.356 27 S HA -0.132 4.338 4.470 0.000 0.000 0.223 27 S C 2.003 176.646 174.600 0.072 0.000 1.032 27 S CA 0.886 59.120 58.200 0.057 0.000 1.005 27 S CB -0.342 62.849 63.200 -0.015 0.000 0.867 27 S HN 0.231 nan 8.310 nan 0.000 0.449 28 L N 2.044 123.315 121.223 0.080 0.000 2.187 28 L HA 0.015 4.355 4.340 0.000 0.000 0.213 28 L C 2.547 179.464 176.870 0.078 0.000 1.100 28 L CA 1.527 56.416 54.840 0.081 0.000 0.765 28 L CB -0.987 41.121 42.059 0.082 0.000 0.904 28 L HN 0.308 nan 8.230 nan 0.000 0.437 29 E N -0.657 119.598 120.200 0.090 0.000 2.072 29 E HA -0.053 4.297 4.350 0.000 0.000 0.190 29 E C 2.327 178.954 176.600 0.046 0.000 0.982 29 E CA 1.187 57.627 56.400 0.067 0.000 0.803 29 E CB -0.257 29.484 29.700 0.067 0.000 0.755 29 E HN 0.424 nan 8.360 nan 0.000 0.453 30 A N 1.255 124.104 122.820 0.049 0.000 1.972 30 A HA -0.114 4.206 4.320 0.000 0.000 0.219 30 A C 2.273 179.878 177.584 0.035 0.000 1.169 30 A CA 0.891 52.949 52.037 0.035 0.000 0.635 30 A CB -0.583 18.439 19.000 0.036 0.000 0.810 30 A HN 0.169 nan 8.150 nan 0.000 0.446 31 I N -0.730 119.868 120.570 0.046 0.000 2.394 31 I HA -0.225 3.945 4.170 0.000 0.000 0.251 31 I C 2.258 178.396 176.117 0.035 0.000 1.136 31 I CA 1.233 62.561 61.300 0.047 0.000 1.425 31 I CB -0.292 37.748 38.000 0.067 0.000 1.079 31 I HN 0.313 nan 8.210 nan 0.000 0.425 32 K N 0.929 121.349 120.400 0.032 0.000 2.147 32 K HA -0.085 4.235 4.320 0.000 0.000 0.205 32 K C 1.909 178.516 176.600 0.011 0.000 1.049 32 K CA 1.123 57.422 56.287 0.020 0.000 0.936 32 K CB -0.095 32.418 32.500 0.022 0.000 0.722 32 K HN 0.327 nan 8.250 nan 0.000 0.446 33 L N 0.679 121.910 121.223 0.013 0.000 2.551 33 L HA 0.005 4.345 4.340 0.000 0.000 0.228 33 L C 1.371 178.246 176.870 0.007 0.000 1.153 33 L CA -0.211 54.634 54.840 0.008 0.000 0.851 33 L CB -0.696 41.367 42.059 0.008 0.000 0.959 33 L HN 0.126 nan 8.230 nan 0.000 0.451 34 G N -0.425 108.381 108.800 0.010 0.000 2.634 34 G HA2 0.213 4.173 3.960 0.000 0.000 0.255 34 G HA3 0.213 4.173 3.960 0.000 0.000 0.255 34 G C -0.105 174.796 174.900 0.001 0.000 1.205 34 G CA -0.390 44.715 45.100 0.008 0.000 0.884 34 G HN 0.090 nan 8.290 nan 0.000 0.549 35 S N -0.294 115.406 115.700 0.001 0.000 2.562 35 S HA 0.261 4.731 4.470 0.000 0.000 0.281 35 S C 0.764 175.358 174.600 -0.010 0.000 1.333 35 S CA -0.305 57.893 58.200 -0.004 0.000 1.052 35 S CB 0.789 63.988 63.200 -0.002 0.000 0.884 35 S HN 0.657 nan 8.310 nan 0.000 0.506 36 T N 3.044 117.588 114.554 -0.016 0.000 2.940 36 T HA 0.426 4.776 4.350 0.000 0.000 0.309 36 T C 0.155 174.838 174.700 -0.029 0.000 1.056 36 T CA -0.191 61.893 62.100 -0.027 0.000 1.137 36 T CB 0.382 69.233 68.868 -0.028 0.000 0.976 36 T HN 0.753 nan 8.240 nan 0.000 0.547 37 A N 3.187 125.982 122.820 -0.042 0.000 2.455 37 A HA 0.782 5.102 4.320 0.000 0.000 0.300 37 A C -0.846 176.699 177.584 -0.064 0.000 1.040 37 A CA -0.805 51.207 52.037 -0.041 0.000 0.697 37 A CB 1.112 20.095 19.000 -0.029 0.000 1.265 37 A HN 0.802 nan 8.150 nan 0.000 0.407 38 I N 1.226 121.763 120.570 -0.056 0.000 2.647 38 I HA 0.686 4.856 4.170 0.000 0.000 0.295 38 I C 0.385 176.471 176.117 -0.053 0.000 1.078 38 I CA -0.750 60.509 61.300 -0.069 0.000 1.048 38 I CB 2.766 40.734 38.000 -0.055 0.000 1.239 38 I HN 0.770 nan 8.210 nan 0.000 0.421 39 G N 5.850 114.613 108.800 -0.062 0.000 2.617 39 G HA2 0.818 4.778 3.960 0.000 0.000 0.306 39 G HA3 0.818 4.778 3.960 0.000 0.000 0.306 39 G C -1.249 173.638 174.900 -0.022 0.000 1.360 39 G CA -0.390 44.691 45.100 -0.030 0.000 0.983 39 G HN 0.455 nan 8.290 nan 0.000 0.496 40 I N 1.348 121.928 120.570 0.017 0.000 2.499 40 I HA 0.545 4.715 4.170 0.000 0.000 0.288 40 I C 0.103 176.275 176.117 0.092 0.000 1.048 40 I CA -0.975 60.367 61.300 0.068 0.000 1.062 40 I CB 2.358 40.429 38.000 0.118 0.000 1.238 40 I HN 0.586 nan 8.210 nan 0.000 0.426 41 A N 4.380 127.274 122.820 0.123 0.000 2.271 41 A HA 0.809 5.129 4.320 0.000 0.000 0.317 41 A C -0.029 177.703 177.584 0.246 0.000 1.245 41 A CA -0.391 51.729 52.037 0.139 0.000 0.857 41 A CB 0.855 19.917 19.000 0.104 0.000 1.175 41 A HN 0.737 nan 8.150 nan 0.000 0.512 42 T N -0.697 113.922 114.554 0.108 0.000 2.910 42 T HA 0.462 4.812 4.350 0.000 0.000 0.287 42 T C 0.404 175.103 174.700 -0.001 0.000 1.050 42 T CA -0.748 61.403 62.100 0.084 0.000 1.011 42 T CB 1.259 70.124 68.868 -0.006 0.000 1.195 42 T HN 0.457 nan 8.240 nan 0.000 0.540 43 K N -0.044 120.380 120.400 0.041 0.000 2.589 43 K HA 0.094 4.414 4.320 0.000 0.000 0.192 43 K C 0.999 177.596 176.600 -0.004 0.000 1.029 43 K CA 0.621 56.970 56.287 0.104 0.000 1.031 43 K CB 0.076 32.642 32.500 0.111 0.000 0.821 43 K HN 0.632 nan 8.250 nan 0.000 0.502 44 E N -0.082 119.988 120.200 -0.216 0.000 2.583 44 E HA 0.135 4.485 4.350 0.000 0.000 0.213 44 E C 0.079 176.327 176.600 -0.587 0.000 0.989 44 E CA -0.396 55.851 56.400 -0.255 0.000 0.991 44 E CB 1.188 30.817 29.700 -0.120 0.000 1.040 44 E HN 0.334 nan 8.360 nan 0.000 0.481 45 G N -0.110 107.977 108.800 -1.187 0.000 2.353 45 G HA2 -0.033 3.927 3.960 0.000 0.000 0.424 45 G HA3 -0.033 3.927 3.960 0.000 0.000 0.424 45 G C -1.385 173.245 174.900 -0.450 0.000 1.320 45 G CA -0.910 43.496 45.100 -1.156 0.000 0.995 45 G HN -0.009 nan 8.290 nan 0.000 0.580 46 V N -0.461 119.381 119.914 -0.120 0.000 2.680 46 V HA 0.747 4.867 4.120 0.000 0.000 0.309 46 V C 0.173 176.275 176.094 0.013 0.000 1.052 46 V CA -0.818 61.492 62.300 0.017 0.000 0.908 46 V CB 1.731 33.633 31.823 0.132 0.000 1.001 46 V HN 0.899 nan 8.190 nan 0.000 0.431 47 V N 5.117 125.031 119.914 0.000 0.000 2.513 47 V HA 0.560 4.680 4.120 0.000 0.000 0.299 47 V C -0.756 175.316 176.094 -0.037 0.000 1.035 47 V CA -0.577 61.694 62.300 -0.048 0.000 0.889 47 V CB 1.707 33.499 31.823 -0.052 0.000 0.988 47 V HN 0.577 nan 8.190 nan 0.000 0.440 48 L N 3.845 125.024 121.223 -0.073 0.000 2.381 48 L HA 0.901 5.241 4.340 0.000 0.000 0.274 48 L C 0.249 177.068 176.870 -0.086 0.000 0.988 48 L CA 0.196 55.016 54.840 -0.034 0.000 0.824 48 L CB 1.781 43.871 42.059 0.052 0.000 1.263 48 L HN 0.785 nan 8.230 nan 0.000 0.410 49 G N 2.517 111.280 108.800 -0.062 0.000 2.571 49 G HA2 0.712 4.672 3.960 0.000 0.000 0.304 49 G HA3 0.712 4.672 3.960 0.000 0.000 0.304 49 G C -1.524 173.353 174.900 -0.038 0.000 1.314 49 G CA -0.469 44.591 45.100 -0.067 0.000 0.975 49 G HN 0.660 nan 8.290 nan 0.000 0.485 50 V N -1.256 118.641 119.914 -0.029 0.000 3.130 50 V HA 0.792 4.912 4.120 0.000 0.000 0.310 50 V C -0.544 175.542 176.094 -0.013 0.000 1.158 50 V CA -1.229 61.060 62.300 -0.017 0.000 1.029 50 V CB 2.031 33.851 31.823 -0.006 0.000 1.057 50 V HN 0.854 nan 8.190 nan 0.000 0.436 51 E N 1.343 121.537 120.200 -0.010 0.000 2.081 51 E HA 0.324 4.674 4.350 0.000 0.000 0.281 51 E C 0.364 176.962 176.600 -0.002 0.000 0.986 51 E CA -0.592 55.803 56.400 -0.007 0.000 0.796 51 E CB 1.598 31.293 29.700 -0.008 0.000 1.085 51 E HN 0.713 nan 8.360 nan 0.000 0.398 52 K N 2.823 123.223 120.400 0.001 0.000 2.001 52 K HA -0.165 4.155 4.320 0.000 0.000 0.214 52 K C 0.450 177.052 176.600 0.004 0.000 1.050 52 K CA 1.372 57.661 56.287 0.004 0.000 0.934 52 K CB -0.144 32.360 32.500 0.006 0.000 0.718 52 K HN 0.667 nan 8.250 nan 0.000 0.443 53 R N -0.453 120.048 120.500 0.002 0.000 3.146 53 R HA -0.204 4.136 4.340 0.000 0.000 0.250 53 R C -1.226 175.076 176.300 0.003 0.000 0.912 53 R CA 0.176 56.277 56.100 0.002 0.000 0.633 53 R CB -1.742 28.559 30.300 0.001 0.000 1.180 53 R HN 0.304 nan 8.270 nan 0.000 0.464 54 A N 1.272 124.094 122.820 0.004 0.000 2.407 54 A HA 0.242 4.562 4.320 0.000 0.000 0.248 54 A C 1.498 179.084 177.584 0.004 0.000 1.082 54 A CA 0.337 52.377 52.037 0.005 0.000 0.785 54 A CB 0.513 19.516 19.000 0.005 0.000 1.020 54 A HN 0.670 nan 8.150 nan 0.000 0.489 55 T N -1.416 113.140 114.554 0.004 0.000 3.129 55 T HA 0.363 4.713 4.350 0.000 0.000 0.251 55 T C 0.471 175.173 174.700 0.003 0.000 1.117 55 T CA 0.565 62.667 62.100 0.003 0.000 1.034 55 T CB -0.427 68.443 68.868 0.003 0.000 0.968 55 T HN 1.382 nan 8.240 nan 0.000 0.526 56 S N 0.791 116.493 115.700 0.003 0.000 2.597 56 S HA 0.428 4.898 4.470 0.000 0.000 0.274 56 S C -2.575 172.027 174.600 0.003 0.000 1.132 56 S CA -0.917 57.285 58.200 0.003 0.000 0.835 56 S CB 1.628 64.829 63.200 0.003 0.000 1.092 56 S HN -0.061 nan 8.310 nan 0.000 0.457 57 P HA 0.121 nan 4.420 nan 0.000 0.229 57 P C 1.267 178.569 177.300 0.004 0.000 1.160 57 P CA 0.537 63.639 63.100 0.003 0.000 0.777 57 P CB 0.006 31.708 31.700 0.003 0.000 0.814 58 L N -0.939 120.286 121.223 0.004 0.000 2.418 58 L HA 0.089 4.429 4.340 0.000 0.000 0.218 58 L C 1.448 178.321 176.870 0.005 0.000 1.125 58 L CA -0.096 54.747 54.840 0.004 0.000 0.835 58 L CB -0.265 41.796 42.059 0.004 0.000 0.953 58 L HN 0.034 nan 8.230 nan 0.000 0.454 59 L N 2.292 123.518 121.223 0.005 0.000 2.418 59 L HA 0.101 4.441 4.340 0.000 0.000 0.274 59 L C 0.079 176.953 176.870 0.007 0.000 1.135 59 L CA 0.415 55.258 54.840 0.006 0.000 0.870 59 L CB 0.454 42.517 42.059 0.006 0.000 1.154 59 L HN 0.234 nan 8.230 nan 0.000 0.462 60 E N 3.349 123.553 120.200 0.007 0.000 2.081 60 E HA -0.039 4.311 4.350 0.000 0.000 0.270 60 E C 1.371 177.977 176.600 0.009 0.000 1.180 60 E CA 0.252 56.657 56.400 0.008 0.000 0.926 60 E CB 0.530 30.235 29.700 0.009 0.000 1.035 60 E HN 0.759 nan 8.360 nan 0.000 0.418 61 S N 3.083 118.788 115.700 0.009 0.000 2.420 61 S HA -0.228 4.242 4.470 0.000 0.000 0.237 61 S C 1.296 175.903 174.600 0.013 0.000 1.023 61 S CA 1.641 59.847 58.200 0.010 0.000 0.991 61 S CB -0.147 63.058 63.200 0.009 0.000 0.792 61 S HN 0.598 nan 8.310 nan 0.000 0.488 62 D N 1.863 122.271 120.400 0.014 0.000 2.349 62 D HA 0.008 4.648 4.640 0.000 0.000 0.224 62 D C 1.623 177.934 176.300 0.018 0.000 1.029 62 D CA 0.792 54.802 54.000 0.017 0.000 0.879 62 D CB -0.634 40.176 40.800 0.017 0.000 0.906 62 D HN 0.629 nan 8.370 nan 0.000 0.528 63 S N -0.285 115.425 115.700 0.016 0.000 2.631 63 S HA 0.112 4.582 4.470 0.000 0.000 0.217 63 S C 0.652 175.261 174.600 0.016 0.000 0.958 63 S CA -0.603 57.606 58.200 0.016 0.000 0.920 63 S CB -0.338 62.870 63.200 0.013 0.000 0.776 63 S HN 0.073 nan 8.310 nan 0.000 0.517 64 I N 2.877 123.456 120.570 0.016 0.000 2.301 64 I HA 0.372 4.542 4.170 0.000 0.000 0.292 64 I C 0.234 176.362 176.117 0.020 0.000 1.046 64 I CA -0.013 61.296 61.300 0.015 0.000 1.282 64 I CB 0.610 38.618 38.000 0.013 0.000 1.409 64 I HN 0.424 nan 8.210 nan 0.000 0.484 65 E N 6.941 127.153 120.200 0.020 0.000 2.256 65 E HA 0.258 4.608 4.350 0.000 0.000 0.243 65 E C -0.109 176.505 176.600 0.023 0.000 0.925 65 E CA -0.244 56.173 56.400 0.027 0.000 0.748 65 E CB 0.619 30.336 29.700 0.028 0.000 1.206 65 E HN 0.466 nan 8.360 nan 0.000 0.428 66 K N 3.521 123.936 120.400 0.026 0.000 2.387 66 K HA 0.335 4.655 4.320 0.000 0.000 0.203 66 K C -0.031 176.588 176.600 0.031 0.000 1.030 66 K CA 0.030 56.329 56.287 0.020 0.000 1.099 66 K CB 0.752 33.260 32.500 0.014 0.000 0.863 66 K HN 0.437 nan 8.250 nan 0.000 0.529 67 I N 2.106 122.711 120.570 0.058 0.000 2.468 67 I HA 0.193 4.363 4.170 0.000 0.000 0.285 67 I C -0.719 175.480 176.117 0.137 0.000 1.039 67 I CA -1.171 60.196 61.300 0.112 0.000 1.074 67 I CB 1.934 40.026 38.000 0.153 0.000 1.228 67 I HN -0.251 nan 8.210 nan 0.000 0.436 68 V N 1.921 121.855 119.914 0.033 0.000 2.914 68 V HA 0.579 4.699 4.120 0.000 0.000 0.314 68 V C -0.446 175.414 176.094 -0.390 0.000 1.084 68 V CA -0.811 61.456 62.300 -0.055 0.000 0.963 68 V CB 1.987 33.770 31.823 -0.066 0.000 1.025 68 V HN 0.809 nan 8.190 nan 0.000 0.432 69 E N 1.724 121.699 120.200 -0.376 0.000 2.229 69 E HA 0.442 4.792 4.350 0.000 0.000 0.283 69 E C -0.031 176.357 176.600 -0.353 0.000 1.030 69 E CA -0.443 55.572 56.400 -0.641 0.000 0.836 69 E CB 1.552 31.153 29.700 -0.165 0.000 1.068 69 E HN 0.757 nan 8.360 nan 0.000 0.401 70 I N 2.756 123.094 120.570 -0.386 0.000 2.628 70 I HA 0.106 4.276 4.170 0.000 0.000 0.255 70 I C 0.684 176.702 176.117 -0.165 0.000 1.119 70 I CA 0.328 61.485 61.300 -0.239 0.000 1.448 70 I CB 0.318 38.169 38.000 -0.249 0.000 1.133 70 I HN 0.574 nan 8.210 nan 0.000 0.438 71 D N -1.589 118.712 120.400 -0.165 0.000 2.759 71 D HA 0.226 4.866 4.640 0.000 0.000 0.321 71 D C 0.439 176.769 176.300 0.050 0.000 1.267 71 D CA -0.594 53.389 54.000 -0.029 0.000 0.933 71 D CB 1.287 42.097 40.800 0.017 0.000 1.431 71 D HN -0.280 nan 8.370 nan 0.000 0.504 72 R N -0.671 119.943 120.500 0.189 0.000 2.189 72 R HA -0.103 4.237 4.340 0.000 0.000 0.223 72 R C 1.048 177.525 176.300 0.294 0.000 1.092 72 R CA 1.182 57.416 56.100 0.224 0.000 0.989 72 R CB -0.115 30.297 30.300 0.186 0.000 0.876 72 R HN 0.439 nan 8.270 nan 0.000 0.457 73 H N -2.130 117.001 119.070 0.101 0.000 2.592 73 H HA 0.334 4.890 4.556 0.000 0.000 0.279 73 H C -0.046 175.355 175.328 0.121 0.000 1.089 73 H CA -0.300 55.829 56.048 0.135 0.000 1.150 73 H CB 0.056 29.888 29.762 0.117 0.000 1.575 73 H HN 0.028 nan 8.280 nan 0.000 0.547 74 I N 0.530 120.957 120.570 -0.239 0.000 2.692 74 I HA 0.560 4.730 4.170 0.000 0.000 0.293 74 I C -0.317 175.590 176.117 -0.351 0.000 1.200 74 I CA -0.915 60.222 61.300 -0.272 0.000 1.036 74 I CB 2.648 40.397 38.000 -0.420 0.000 1.258 74 I HN 0.277 nan 8.210 nan 0.000 0.421 75 G N 3.211 111.797 108.800 -0.357 0.000 2.695 75 G HA2 0.749 4.709 3.960 0.000 0.000 0.290 75 G HA3 0.749 4.709 3.960 0.000 0.000 0.290 75 G C -1.530 173.187 174.900 -0.305 0.000 1.410 75 G CA -0.654 43.956 45.100 -0.816 0.000 0.844 75 G HN 0.923 nan 8.290 nan 0.000 0.478 76 C N -1.135 118.010 119.300 -0.258 0.000 3.239 76 C HA 0.964 5.424 4.460 0.000 0.000 0.317 76 C C -0.112 174.870 174.990 -0.013 0.000 1.310 76 C CA -0.222 58.754 59.018 -0.069 0.000 1.371 76 C CB 1.076 28.770 27.740 -0.077 0.000 1.714 76 C HN 1.827 nan 8.230 nan 0.000 0.473 77 A N 3.358 126.190 122.820 0.020 0.000 2.355 77 A HA 0.937 5.257 4.320 0.000 0.000 0.324 77 A C -0.422 177.170 177.584 0.012 0.000 1.117 77 A CA -0.565 51.486 52.037 0.023 0.000 0.785 77 A CB 1.220 20.237 19.000 0.028 0.000 1.254 77 A HN 1.665 nan 8.150 nan 0.000 0.453 78 M N 0.472 120.076 119.600 0.006 0.000 2.535 78 M HA 0.809 5.289 4.480 0.000 0.000 0.314 78 M C -0.645 175.661 176.300 0.009 0.000 1.153 78 M CA -0.476 54.827 55.300 0.005 0.000 0.924 78 M CB 2.120 34.714 32.600 -0.010 0.000 1.710 78 M HN 0.537 nan 8.290 nan 0.000 0.451 79 S N 1.168 116.878 115.700 0.017 0.000 2.619 79 S HA 0.914 5.384 4.470 0.000 0.000 0.280 79 S C -0.321 174.295 174.600 0.026 0.000 1.150 79 S CA 0.607 58.817 58.200 0.016 0.000 0.978 79 S CB 1.378 64.584 63.200 0.010 0.000 1.041 79 S HN 1.598 nan 8.310 nan 0.000 0.485 80 G N 3.136 111.949 108.800 0.022 0.000 2.341 80 G HA2 -0.067 3.893 3.960 0.000 0.000 0.196 80 G HA3 -0.067 3.893 3.960 0.000 0.000 0.196 80 G C -1.184 173.732 174.900 0.026 0.000 1.231 80 G CA -0.615 44.502 45.100 0.028 0.000 1.155 80 G HN 0.958 nan 8.290 nan 0.000 0.529 81 L N 2.510 123.754 121.223 0.034 0.000 2.574 81 L HA 0.189 4.529 4.340 0.000 0.000 0.281 81 L C 2.438 179.329 176.870 0.034 0.000 1.212 81 L CA 0.546 55.407 54.840 0.034 0.000 1.082 81 L CB -0.123 41.962 42.059 0.044 0.000 1.362 81 L HN 0.877 nan 8.230 nan 0.000 0.451 82 T N -1.783 112.784 114.554 0.022 0.000 2.849 82 T HA -0.240 4.110 4.350 0.000 0.000 0.270 82 T C 1.881 176.591 174.700 0.016 0.000 1.066 82 T CA 1.019 63.127 62.100 0.014 0.000 1.130 82 T CB 0.002 68.876 68.868 0.010 0.000 0.864 82 T HN 0.589 nan 8.240 nan 0.000 0.481 83 A N 2.247 125.082 122.820 0.025 0.000 1.933 83 A HA -0.106 4.214 4.320 0.000 0.000 0.218 83 A C 2.112 179.724 177.584 0.047 0.000 1.175 83 A CA 1.695 53.750 52.037 0.030 0.000 0.628 83 A CB -0.813 18.206 19.000 0.031 0.000 0.814 83 A HN 0.458 nan 8.150 nan 0.000 0.444 84 D N -0.013 120.429 120.400 0.071 0.000 2.263 84 D HA 0.001 4.641 4.640 0.000 0.000 0.208 84 D C 1.868 178.205 176.300 0.060 0.000 0.971 84 D CA 1.224 55.310 54.000 0.143 0.000 0.867 84 D CB -0.211 40.721 40.800 0.219 0.000 0.929 84 D HN 0.461 nan 8.370 nan 0.000 0.492 85 A N 0.328 123.134 122.820 -0.024 0.000 2.208 85 A HA -0.032 4.288 4.320 0.000 0.000 0.209 85 A C 1.952 179.479 177.584 -0.094 0.000 1.161 85 A CA 0.256 52.222 52.037 -0.120 0.000 0.782 85 A CB -0.020 18.925 19.000 -0.091 0.000 0.816 85 A HN -0.052 nan 8.150 nan 0.000 0.477 86 R N 0.906 121.386 120.500 -0.032 0.000 2.073 86 R HA -0.121 4.219 4.340 0.000 0.000 0.234 86 R C 2.452 178.743 176.300 -0.016 0.000 1.134 86 R CA 1.891 57.981 56.100 -0.017 0.000 0.952 86 R CB -1.376 28.930 30.300 0.009 0.000 0.850 86 R HN 0.690 nan 8.270 nan 0.000 0.433 87 S N 0.093 115.797 115.700 0.007 0.000 2.453 87 S HA -0.048 4.423 4.470 0.000 0.000 0.231 87 S C 2.091 176.686 174.600 -0.009 0.000 1.005 87 S CA 0.755 58.976 58.200 0.036 0.000 0.949 87 S CB -0.180 63.087 63.200 0.113 0.000 0.774 87 S HN 0.182 nan 8.310 nan 0.000 0.510 88 M N 0.768 120.278 119.600 -0.151 0.000 2.175 88 M HA 0.112 4.592 4.480 0.000 0.000 0.264 88 M C 2.062 178.311 176.300 -0.086 0.000 1.063 88 M CA 1.390 56.555 55.300 -0.225 0.000 1.119 88 M CB -0.573 31.753 32.600 -0.456 0.000 1.377 88 M HN 0.302 nan 8.290 nan 0.000 0.415 89 I N -0.154 120.364 120.570 -0.087 0.000 2.286 89 I HA -0.227 3.944 4.170 0.000 0.000 0.245 89 I C 2.515 178.606 176.117 -0.043 0.000 1.104 89 I CA 1.050 62.307 61.300 -0.072 0.000 1.397 89 I CB -0.331 37.625 38.000 -0.073 0.000 1.072 89 I HN 0.241 nan 8.210 nan 0.000 0.417 90 E N 0.843 121.034 120.200 -0.015 0.000 2.058 90 E HA -0.323 4.027 4.350 0.000 0.000 0.194 90 E C 2.082 178.686 176.600 0.007 0.000 0.997 90 E CA 1.877 58.276 56.400 -0.002 0.000 0.801 90 E CB -0.295 29.418 29.700 0.021 0.000 0.746 90 E HN 0.547 nan 8.360 nan 0.000 0.450 91 H N -0.463 118.578 119.070 -0.047 0.000 2.321 91 H HA 0.005 4.561 4.556 0.000 0.000 0.300 91 H C 1.777 177.070 175.328 -0.058 0.000 1.087 91 H CA 2.374 58.398 56.048 -0.039 0.000 1.319 91 H CB -0.409 29.333 29.762 -0.034 0.000 1.379 91 H HN 0.225 nan 8.280 nan 0.000 0.501 92 A N 0.806 123.590 122.820 -0.060 0.000 1.902 92 A HA -0.160 4.160 4.320 0.000 0.000 0.217 92 A C 2.450 179.941 177.584 -0.155 0.000 1.181 92 A CA 1.652 53.614 52.037 -0.125 0.000 0.623 92 A CB -0.488 18.457 19.000 -0.091 0.000 0.818 92 A HN 0.500 nan 8.150 nan 0.000 0.443 93 R N -1.081 119.346 120.500 -0.122 0.000 2.081 93 R HA -0.079 4.261 4.340 0.000 0.000 0.235 93 R C 2.297 178.531 176.300 -0.111 0.000 1.131 93 R CA 1.814 57.852 56.100 -0.105 0.000 0.960 93 R CB -0.731 29.521 30.300 -0.079 0.000 0.856 93 R HN 0.508 nan 8.270 nan 0.000 0.436 94 T N 0.836 115.310 114.554 -0.134 0.000 2.746 94 T HA -0.136 4.214 4.350 0.000 0.000 0.267 94 T C 1.903 176.498 174.700 -0.174 0.000 1.039 94 T CA 1.378 63.392 62.100 -0.142 0.000 1.142 94 T CB -0.228 68.558 68.868 -0.138 0.000 0.866 94 T HN 0.387 nan 8.240 nan 0.000 0.444 95 A N 1.571 124.240 122.820 -0.251 0.000 1.858 95 A HA 0.102 4.422 4.320 0.000 0.000 0.216 95 A C 2.667 180.203 177.584 -0.080 0.000 1.190 95 A CA 1.969 53.884 52.037 -0.202 0.000 0.617 95 A CB -1.240 17.595 19.000 -0.274 0.000 0.827 95 A HN 0.506 nan 8.150 nan 0.000 0.443 96 A N -0.716 122.056 122.820 -0.081 0.000 1.908 96 A HA -0.020 4.300 4.320 0.000 0.000 0.218 96 A C 2.261 179.861 177.584 0.026 0.000 1.181 96 A CA 1.923 53.953 52.037 -0.012 0.000 0.627 96 A CB -0.977 18.004 19.000 -0.031 0.000 0.818 96 A HN 0.411 nan 8.150 nan 0.000 0.445 97 V N -0.482 119.414 119.914 -0.030 0.000 2.307 97 V HA -0.213 3.907 4.120 0.000 0.000 0.245 97 V C 2.749 178.780 176.094 -0.104 0.000 1.045 97 V CA 2.449 64.721 62.300 -0.046 0.000 1.024 97 V CB -1.240 30.544 31.823 -0.066 0.000 0.651 97 V HN 0.601 nan 8.190 nan 0.000 0.449 98 T N -1.136 113.321 114.554 -0.163 0.000 2.720 98 T HA -0.285 4.065 4.350 0.000 0.000 0.268 98 T C 1.838 176.310 174.700 -0.380 0.000 1.037 98 T CA 2.224 64.109 62.100 -0.358 0.000 1.144 98 T CB -0.392 68.285 68.868 -0.318 0.000 0.864 98 T HN 0.724 nan 8.240 nan 0.000 0.444 99 H N 1.555 120.536 119.070 -0.149 0.000 2.319 99 H HA -0.048 4.508 4.556 0.000 0.000 0.299 99 H C 2.419 177.781 175.328 0.056 0.000 1.092 99 H CA 1.862 57.943 56.048 0.054 0.000 1.302 99 H CB -0.221 29.620 29.762 0.130 0.000 1.373 99 H HN 0.249 nan 8.280 nan 0.000 0.497 100 N N 0.237 119.023 118.700 0.144 0.000 2.166 100 N HA -0.159 4.581 4.740 0.000 0.000 0.186 100 N C 2.059 177.545 175.510 -0.039 0.000 1.019 100 N CA 1.278 54.384 53.050 0.093 0.000 0.856 100 N CB -0.184 38.346 38.487 0.070 0.000 0.993 100 N HN 0.421 nan 8.380 nan 0.000 0.426 101 L N 0.705 121.832 121.223 -0.160 0.000 2.017 101 L HA -0.123 4.217 4.340 0.000 0.000 0.208 101 L C 1.867 178.639 176.870 -0.163 0.000 1.073 101 L CA 1.598 56.322 54.840 -0.193 0.000 0.745 101 L CB -1.088 40.786 42.059 -0.308 0.000 0.894 101 L HN 0.120 nan 8.230 nan 0.000 0.432 102 Y N -1.429 118.692 120.300 -0.298 0.000 2.263 102 Y HA -0.133 4.417 4.550 0.000 0.000 0.292 102 Y C 1.908 177.403 175.900 -0.675 0.000 1.130 102 Y CA 1.122 58.883 58.100 -0.566 0.000 1.179 102 Y CB -0.887 37.032 38.460 -0.902 0.000 0.998 102 Y HN 0.259 nan 8.280 nan 0.000 0.532 103 Y N -0.896 119.364 120.300 -0.067 0.000 2.481 103 Y HA 0.198 4.748 4.550 0.000 0.000 0.247 103 Y C 0.392 176.275 175.900 -0.028 0.000 1.151 103 Y CA -0.216 57.829 58.100 -0.091 0.000 1.238 103 Y CB 0.365 38.685 38.460 -0.234 0.000 1.179 103 Y HN -0.025 nan 8.280 nan 0.000 0.524 104 D N 2.114 122.567 120.400 0.090 0.000 2.689 104 D HA -0.215 4.425 4.640 0.000 0.000 0.237 104 D C -0.226 176.130 176.300 0.094 0.000 1.148 104 D CA 1.600 55.642 54.000 0.070 0.000 0.656 104 D CB -0.758 40.074 40.800 0.053 0.000 1.050 104 D HN 0.755 nan 8.370 nan 0.000 0.426 105 E N -1.740 118.542 120.200 0.137 0.000 2.415 105 E HA 0.499 4.849 4.350 0.000 0.000 0.271 105 E C -1.464 175.222 176.600 0.143 0.000 1.094 105 E CA -1.119 55.355 56.400 0.122 0.000 0.881 105 E CB 0.418 30.206 29.700 0.146 0.000 1.581 105 E HN -0.094 nan 8.360 nan 0.000 0.460 106 D N 0.862 121.273 120.400 0.018 0.000 2.210 106 D HA 0.285 4.925 4.640 0.000 0.000 0.249 106 D C -0.176 176.083 176.300 -0.070 0.000 1.078 106 D CA -0.451 53.485 54.000 -0.107 0.000 0.875 106 D CB 1.035 41.528 40.800 -0.512 0.000 1.175 106 D HN 0.322 nan 8.370 nan 0.000 0.440 107 I N 2.238 122.770 120.570 -0.062 0.000 2.648 107 I HA -0.044 4.126 4.170 0.000 0.000 0.284 107 I C 0.488 176.547 176.117 -0.097 0.000 1.153 107 I CA 0.098 61.168 61.300 -0.383 0.000 1.426 107 I CB -0.237 37.629 38.000 -0.223 0.000 1.381 107 I HN 0.259 nan 8.210 nan 0.000 0.571 108 N N 4.905 123.484 118.700 -0.202 0.000 2.513 108 N HA 0.068 4.808 4.740 0.000 0.000 0.268 108 N C 1.325 176.787 175.510 -0.080 0.000 1.180 108 N CA -0.576 52.423 53.050 -0.084 0.000 0.948 108 N CB 1.427 39.858 38.487 -0.094 0.000 1.083 108 N HN 0.401 nan 8.380 nan 0.000 0.455 109 V N 1.898 121.803 119.914 -0.016 0.000 2.317 109 V HA -0.277 3.843 4.120 0.000 0.000 0.251 109 V C 2.270 178.254 176.094 -0.184 0.000 1.065 109 V CA 1.683 63.966 62.300 -0.030 0.000 1.049 109 V CB -0.513 31.402 31.823 0.153 0.000 0.651 109 V HN 0.776 nan 8.190 nan 0.000 0.450 110 E N 0.177 120.281 120.200 -0.160 0.000 2.077 110 E HA -0.187 4.163 4.350 0.000 0.000 0.193 110 E C 2.445 178.796 176.600 -0.414 0.000 0.989 110 E CA 1.713 57.866 56.400 -0.412 0.000 0.800 110 E CB -0.092 29.580 29.700 -0.046 0.000 0.746 110 E HN 0.632 nan 8.360 nan 0.000 0.452 111 S N 1.434 116.989 115.700 -0.242 0.000 2.356 111 S HA -0.128 4.342 4.470 0.000 0.000 0.223 111 S C 1.862 176.311 174.600 -0.252 0.000 1.032 111 S CA 0.727 58.803 58.200 -0.208 0.000 1.005 111 S CB -0.338 62.771 63.200 -0.151 0.000 0.867 111 S HN 0.315 nan 8.310 nan 0.000 0.449 112 L N 1.947 123.017 121.223 -0.255 0.000 2.079 112 L HA -0.138 4.202 4.340 0.000 0.000 0.210 112 L C 1.996 178.680 176.870 -0.309 0.000 1.081 112 L CA 1.967 56.666 54.840 -0.234 0.000 0.752 112 L CB -1.887 40.043 42.059 -0.216 0.000 0.896 112 L HN 0.296 nan 8.230 nan 0.000 0.433 113 T N -0.176 114.081 114.554 -0.495 0.000 2.701 113 T HA -0.229 4.121 4.350 0.000 0.000 0.263 113 T C 1.720 175.953 174.700 -0.779 0.000 1.040 113 T CA 1.692 63.380 62.100 -0.687 0.000 1.147 113 T CB -0.165 68.028 68.868 -1.125 0.000 0.865 113 T HN 0.307 nan 8.240 nan 0.000 0.426 114 Q N 1.232 120.499 119.800 -0.888 0.000 2.197 114 Q HA -0.103 4.237 4.340 0.000 0.000 0.207 114 Q C 2.352 178.206 176.000 -0.244 0.000 0.984 114 Q CA 1.959 57.408 55.803 -0.589 0.000 0.869 114 Q CB -0.770 27.792 28.738 -0.292 0.000 0.906 114 Q HN 0.450 nan 8.270 nan 0.000 0.426 115 S N -1.687 113.909 115.700 -0.173 0.000 2.371 115 S HA -0.070 4.400 4.470 0.000 0.000 0.224 115 S C 1.791 176.424 174.600 0.055 0.000 1.029 115 S CA 1.129 59.335 58.200 0.010 0.000 0.978 115 S CB -0.303 62.925 63.200 0.047 0.000 0.833 115 S HN 0.300 nan 8.310 nan 0.000 0.466 116 V N 1.214 121.108 119.914 -0.033 0.000 2.295 116 V HA -0.195 3.925 4.120 0.000 0.000 0.246 116 V C 2.623 178.657 176.094 -0.101 0.000 1.049 116 V CA 1.835 64.103 62.300 -0.055 0.000 1.024 116 V CB -1.093 30.664 31.823 -0.111 0.000 0.648 116 V HN 0.651 nan 8.190 nan 0.000 0.447 117 C N 0.220 119.446 119.300 -0.123 0.000 2.419 117 C HA -0.132 4.328 4.460 0.000 0.000 0.283 117 C C 2.319 177.323 174.990 0.024 0.000 1.373 117 C CA 0.671 59.672 59.018 -0.027 0.000 1.781 117 C CB -1.239 26.504 27.740 0.006 0.000 1.886 117 C HN 0.581 nan 8.230 nan 0.000 0.520 118 D N 0.717 121.112 120.400 -0.009 0.000 2.310 118 D HA -0.023 4.617 4.640 0.000 0.000 0.212 118 D C 1.919 178.222 176.300 0.005 0.000 0.965 118 D CA 0.833 54.839 54.000 0.010 0.000 0.879 118 D CB -0.153 40.654 40.800 0.013 0.000 0.921 118 D HN 0.503 nan 8.370 nan 0.000 0.510 119 L N -0.146 121.074 121.223 -0.006 0.000 2.307 119 L HA 0.127 4.467 4.340 0.000 0.000 0.211 119 L C 2.471 179.466 176.870 0.208 0.000 1.099 119 L CA 0.385 55.261 54.840 0.060 0.000 0.816 119 L CB -0.498 41.598 42.059 0.061 0.000 0.952 119 L HN -0.087 nan 8.230 nan 0.000 0.455 120 A N 1.454 124.424 122.820 0.250 0.000 1.873 120 A HA -0.257 4.063 4.320 0.000 0.000 0.219 120 A C 2.025 179.783 177.584 0.290 0.000 1.269 120 A CA 1.960 54.178 52.037 0.302 0.000 0.671 120 A CB -1.088 18.044 19.000 0.220 0.000 0.842 120 A HN 0.406 nan 8.150 nan 0.000 0.460 121 L N -0.661 120.682 121.223 0.200 0.000 2.645 121 L HA 0.038 4.378 4.340 0.000 0.000 0.235 121 L C 1.076 177.863 176.870 -0.139 0.000 1.150 121 L CA -0.032 54.873 54.840 0.107 0.000 0.911 121 L CB -0.316 41.734 42.059 -0.016 0.000 1.077 121 L HN 0.306 nan 8.230 nan 0.000 0.438 122 R N 1.047 121.552 120.500 0.008 0.000 4.464 122 R HA 0.141 4.481 4.340 0.000 0.000 0.229 122 R C -0.452 175.827 176.300 -0.037 0.000 1.916 122 R CA -0.059 56.003 56.100 -0.063 0.000 1.601 122 R CB -0.394 29.895 30.300 -0.019 0.000 1.315 122 R HN 0.158 nan 8.270 nan 0.000 0.725 126 R N 2.031 122.500 120.500 -0.053 0.000 2.605 126 R HA 0.153 4.493 4.340 0.000 0.000 0.271 126 R C -0.379 175.893 176.300 -0.046 0.000 1.418 126 R CA -0.402 55.660 56.100 -0.064 0.000 1.102 126 R CB -0.169 30.057 30.300 -0.122 0.000 1.131 126 R HN 0.083 nan 8.270 nan 0.000 0.554 127 L N 4.791 125.997 121.223 -0.027 0.000 2.259 127 L HA 0.468 4.809 4.340 0.000 0.000 0.288 127 L C -0.690 176.169 176.870 -0.018 0.000 1.051 127 L CA -0.325 54.505 54.840 -0.018 0.000 0.824 127 L CB 0.678 42.731 42.059 -0.010 0.000 1.206 127 L HN 0.803 nan 8.230 nan 0.000 0.429 128 M N 3.084 122.676 119.600 -0.013 0.000 2.429 128 M HA 0.061 4.541 4.480 0.000 0.000 0.221 128 M C 0.262 176.567 176.300 0.008 0.000 0.942 128 M CA 0.072 55.353 55.300 -0.033 0.000 0.805 128 M CB 1.549 34.100 32.600 -0.082 0.000 2.336 128 M HN 0.589 nan 8.290 nan 0.000 0.447 129 S N 3.705 119.397 115.700 -0.013 0.000 2.481 129 S HA 0.076 4.546 4.470 0.000 0.000 0.231 129 S C 0.491 175.092 174.600 0.002 0.000 0.996 129 S CA 0.742 58.946 58.200 0.007 0.000 0.942 129 S CB -0.123 63.071 63.200 -0.010 0.000 0.768 129 S HN 0.797 nan 8.310 nan 0.000 0.520 130 R N -0.862 119.584 120.500 -0.091 0.000 2.752 130 R HA 0.673 5.013 4.340 0.000 0.000 0.271 130 R C -3.704 172.285 176.300 -0.518 0.000 1.026 130 R CA -2.190 53.752 56.100 -0.262 0.000 0.901 130 R CB -0.019 30.166 30.300 -0.192 0.000 1.243 130 R HN -0.048 nan 8.270 nan 0.000 0.463 131 P HA 0.167 nan 4.420 nan 0.000 0.274 131 P C -0.887 176.165 177.300 -0.412 0.000 1.256 131 P CA -0.348 62.277 63.100 -0.793 0.000 0.795 131 P CB 0.302 31.507 31.700 -0.825 0.000 1.038 132 F N -0.349 119.518 119.950 -0.138 0.000 2.459 132 F HA 0.324 4.851 4.527 -0.000 0.000 0.346 132 F C 1.837 177.597 175.800 -0.066 0.000 1.128 132 F CA 0.349 58.305 58.000 -0.073 0.000 1.268 132 F CB 0.208 39.184 39.000 -0.039 0.000 1.161 132 F HN 0.294 nan 8.300 nan 0.000 0.583 133 G N 1.955 110.853 108.800 0.163 0.000 3.814 133 G HA2 0.411 4.371 3.960 0.000 0.000 0.293 133 G HA3 0.411 4.371 3.960 0.000 0.000 0.293 133 G C -1.151 173.800 174.900 0.086 0.000 1.243 133 G CA -0.077 45.075 45.100 0.087 0.000 1.053 133 G HN 0.495 nan 8.290 nan 0.000 0.562 134 V N -0.415 119.559 119.914 0.100 0.000 2.932 134 V HA 0.838 4.958 4.120 0.000 0.000 0.307 134 V C -1.047 175.078 176.094 0.052 0.000 1.147 134 V CA -0.550 61.785 62.300 0.058 0.000 0.951 134 V CB 2.040 33.877 31.823 0.024 0.000 1.031 134 V HN 0.511 nan 8.190 nan 0.000 0.426 135 A N 6.093 128.953 122.820 0.066 0.000 2.337 135 A HA 0.975 5.295 4.320 0.000 0.000 0.331 135 A C -1.262 176.376 177.584 0.089 0.000 1.137 135 A CA -0.699 51.398 52.037 0.101 0.000 0.807 135 A CB 1.373 20.505 19.000 0.219 0.000 1.250 135 A HN 0.906 nan 8.150 nan 0.000 0.468 136 L N 0.905 122.193 121.223 0.107 0.000 2.370 136 L HA 0.525 4.865 4.340 0.000 0.000 0.266 136 L C -1.022 175.949 176.870 0.167 0.000 1.002 136 L CA -0.486 54.404 54.840 0.085 0.000 0.818 136 L CB 2.010 44.071 42.059 0.005 0.000 1.325 136 L HN 0.561 nan 8.230 nan 0.000 0.418 137 L N 3.815 125.105 121.223 0.112 0.000 2.295 137 L HA 0.517 4.857 4.340 0.000 0.000 0.281 137 L C -0.622 176.313 176.870 0.108 0.000 1.018 137 L CA -0.278 54.639 54.840 0.128 0.000 0.841 137 L CB 1.472 43.565 42.059 0.057 0.000 1.218 137 L HN 0.448 nan 8.230 nan 0.000 0.424 138 I N 3.357 124.024 120.570 0.161 0.000 2.321 138 I HA 0.550 4.720 4.170 0.000 0.000 0.291 138 I C 0.201 176.434 176.117 0.192 0.000 0.998 138 I CA -0.218 61.157 61.300 0.124 0.000 1.227 138 I CB 1.666 39.718 38.000 0.087 0.000 1.368 138 I HN 0.592 nan 8.210 nan 0.000 0.466 139 A N 4.754 127.652 122.820 0.130 0.000 2.386 139 A HA 0.982 5.302 4.320 0.000 0.000 0.311 139 A C -0.211 177.469 177.584 0.160 0.000 1.068 139 A CA -0.377 51.761 52.037 0.168 0.000 0.743 139 A CB 1.804 20.902 19.000 0.163 0.000 1.258 139 A HN 0.854 nan 8.150 nan 0.000 0.429 140 G N 0.253 109.178 108.800 0.209 0.000 2.490 140 G HA2 0.545 4.505 3.960 0.000 0.000 0.308 140 G HA3 0.545 4.505 3.960 0.000 0.000 0.308 140 G C -1.740 173.328 174.900 0.279 0.000 1.286 140 G CA -0.371 44.853 45.100 0.208 0.000 0.825 140 G HN 1.176 nan 8.290 nan 0.000 0.479 141 H N 0.218 119.362 119.070 0.124 0.000 2.930 141 H HA 0.652 5.208 4.556 0.000 0.000 0.371 141 H C -1.784 173.574 175.328 0.049 0.000 1.169 141 H CA -0.079 55.948 56.048 -0.035 0.000 1.157 141 H CB 2.724 32.315 29.762 -0.285 0.000 1.789 141 H HN 0.802 nan 8.280 nan 0.000 0.547 142 D N 1.622 121.521 120.400 -0.835 0.000 2.623 142 D HA 0.320 4.960 4.640 0.000 0.000 0.241 142 D C 0.362 176.315 176.300 -0.578 0.000 1.241 142 D CA -0.132 53.598 54.000 -0.451 0.000 0.788 142 D CB 0.897 41.620 40.800 -0.128 0.000 1.413 142 D HN 0.490 nan 8.370 nan 0.000 0.429 143 A N 0.825 123.494 122.820 -0.252 0.000 1.978 143 A HA -0.173 4.147 4.320 0.000 0.000 0.220 143 A C 1.273 178.788 177.584 -0.115 0.000 1.170 143 A CA 1.597 53.553 52.037 -0.135 0.000 0.636 143 A CB -0.673 18.298 19.000 -0.048 0.000 0.810 143 A HN 0.667 nan 8.150 nan 0.000 0.448 144 D N -0.867 119.467 120.400 -0.111 0.000 2.349 144 D HA 0.173 4.813 4.640 0.000 0.000 0.224 144 D C 1.002 177.268 176.300 -0.057 0.000 1.029 144 D CA 0.926 54.888 54.000 -0.064 0.000 0.879 144 D CB 0.325 41.100 40.800 -0.043 0.000 0.906 144 D HN 0.491 nan 8.370 nan 0.000 0.528 145 G N -0.375 108.297 108.800 -0.214 0.000 3.039 145 G HA2 0.289 4.249 3.960 0.000 0.000 0.202 145 G HA3 0.289 4.249 3.960 0.000 0.000 0.202 145 G C -1.348 173.414 174.900 -0.230 0.000 1.151 145 G CA -0.729 44.191 45.100 -0.301 0.000 0.836 145 G HN -0.043 nan 8.290 nan 0.000 0.598 146 Y N 1.353 121.776 120.300 0.206 0.000 2.526 146 Y HA 0.470 5.020 4.550 0.000 0.000 0.330 146 Y C 0.878 176.832 175.900 0.091 0.000 1.156 146 Y CA 0.557 58.772 58.100 0.191 0.000 1.419 146 Y CB 0.677 39.255 38.460 0.197 0.000 1.250 146 Y HN 0.251 nan 8.280 nan 0.000 0.540 147 Q N 2.313 122.247 119.800 0.223 0.000 2.416 147 Q HA 0.647 4.987 4.340 0.000 0.000 0.281 147 Q C -1.893 174.122 176.000 0.025 0.000 1.067 147 Q CA -1.181 54.650 55.803 0.046 0.000 0.809 147 Q CB 2.990 31.753 28.738 0.042 0.000 1.418 147 Q HN 0.557 nan 8.270 nan 0.000 0.411 148 L N 1.691 122.813 121.223 -0.167 0.000 2.406 148 L HA 0.664 5.004 4.340 0.000 0.000 0.272 148 L C -2.008 174.744 176.870 -0.196 0.000 0.980 148 L CA -0.128 54.677 54.840 -0.058 0.000 0.831 148 L CB 1.035 43.092 42.059 -0.005 0.000 1.253 148 L HN 0.536 nan 8.230 nan 0.000 0.406 149 F N 3.154 123.222 119.950 0.197 0.000 2.561 149 F HA 0.472 4.999 4.527 0.000 0.000 0.321 149 F C -0.242 175.755 175.800 0.328 0.000 1.065 149 F CA -0.509 57.661 58.000 0.283 0.000 0.934 149 F CB 1.712 40.844 39.000 0.220 0.000 1.215 149 F HN 0.493 nan 8.300 nan 0.000 0.471 150 H N 1.663 121.047 119.070 0.524 0.000 2.638 150 H HA 0.735 5.291 4.556 0.000 0.000 0.317 150 H C -1.486 174.066 175.328 0.374 0.000 1.006 150 H CA -0.831 55.428 56.048 0.351 0.000 1.222 150 H CB 1.090 31.045 29.762 0.322 0.000 1.419 150 H HN 0.781 nan 8.280 nan 0.000 0.489 151 A N 5.576 128.468 122.820 0.120 0.000 2.258 151 A HA 0.324 4.644 4.320 0.000 0.000 0.316 151 A C -0.346 177.168 177.584 -0.117 0.000 1.279 151 A CA -0.714 51.336 52.037 0.020 0.000 0.876 151 A CB 0.676 19.686 19.000 0.018 0.000 1.170 151 A HN 0.859 nan 8.150 nan 0.000 0.520 152 E N 2.849 122.972 120.200 -0.129 0.000 2.232 152 E HA 0.320 4.670 4.350 0.000 0.000 0.264 152 E C -2.002 174.625 176.600 0.044 0.000 0.973 152 E CA -1.955 54.402 56.400 -0.072 0.000 0.849 152 E CB 1.048 30.697 29.700 -0.086 0.000 1.198 152 E HN 0.340 nan 8.360 nan 0.000 0.407 153 P HA -0.136 nan 4.420 nan 0.000 0.231 153 P C 1.021 178.392 177.300 0.119 0.000 1.158 153 P CA 0.920 64.097 63.100 0.129 0.000 0.763 153 P CB 0.121 31.875 31.700 0.089 0.000 0.805 154 S N -1.726 114.033 115.700 0.099 0.000 2.436 154 S HA 0.121 4.591 4.470 0.000 0.000 0.228 154 S C 1.815 176.494 174.600 0.131 0.000 1.014 154 S CA 0.927 59.193 58.200 0.110 0.000 0.950 154 S CB -1.172 62.081 63.200 0.089 0.000 0.784 154 S HN 0.267 nan 8.310 nan 0.000 0.504 155 G N 0.728 109.607 108.800 0.132 0.000 2.179 155 G HA2 -0.191 3.769 3.960 0.000 0.000 0.220 155 G HA3 -0.191 3.769 3.960 0.000 0.000 0.220 155 G C 0.215 175.211 174.900 0.161 0.000 0.990 155 G CA 0.268 45.451 45.100 0.139 0.000 0.646 155 G HN 1.239 nan 8.290 nan 0.000 0.517 156 T N -0.555 114.083 114.554 0.140 0.000 2.943 156 T HA 0.824 5.174 4.350 0.000 0.000 0.284 156 T C -0.226 174.600 174.700 0.211 0.000 1.015 156 T CA -0.172 61.997 62.100 0.116 0.000 1.042 156 T CB 1.826 70.713 68.868 0.032 0.000 1.055 156 T HN 1.449 nan 8.240 nan 0.000 0.500 157 F N 0.114 120.057 119.950 -0.012 0.000 2.601 157 F HA 0.800 5.327 4.527 0.000 0.000 0.309 157 F C -1.847 174.024 175.800 0.119 0.000 1.089 157 F CA -1.627 56.418 58.000 0.075 0.000 0.940 157 F CB 1.229 40.251 39.000 0.037 0.000 1.273 157 F HN 0.575 nan 8.300 nan 0.000 0.450 158 Y N 1.190 121.668 120.300 0.297 0.000 2.536 158 Y HA 0.579 5.130 4.550 0.000 0.000 0.347 158 Y C -0.385 175.656 175.900 0.235 0.000 1.000 158 Y CA -1.055 57.118 58.100 0.122 0.000 1.051 158 Y CB 2.209 40.686 38.460 0.028 0.000 1.259 158 Y HN 0.751 nan 8.280 nan 0.000 0.468 159 R N 2.226 122.798 120.500 0.120 0.000 2.368 159 R HA 0.500 4.840 4.340 0.000 0.000 0.302 159 R C -1.915 174.222 176.300 -0.273 0.000 1.002 159 R CA -0.324 55.667 56.100 -0.182 0.000 0.929 159 R CB 0.679 30.785 30.300 -0.323 0.000 1.073 159 R HN 0.711 nan 8.270 nan 0.000 0.464 160 Y N 1.193 121.389 120.300 -0.173 0.000 2.576 160 Y HA 0.253 4.803 4.550 0.000 0.000 0.346 160 Y C 0.662 176.384 175.900 -0.297 0.000 1.018 160 Y CA -0.756 57.225 58.100 -0.200 0.000 1.050 160 Y CB 2.326 40.692 38.460 -0.158 0.000 1.280 160 Y HN 0.654 nan 8.280 nan 0.000 0.474 161 N N 0.632 119.150 118.700 -0.304 0.000 2.395 161 N HA 0.337 5.077 4.740 0.000 0.000 0.175 161 N C -0.506 174.703 175.510 -0.501 0.000 1.029 161 N CA 0.661 53.343 53.050 -0.613 0.000 0.897 161 N CB 0.434 37.970 38.487 -1.585 0.000 0.991 161 N HN 0.566 nan 8.380 nan 0.000 0.441 162 A N 0.272 122.881 122.820 -0.352 0.000 2.604 162 A HA 0.722 5.042 4.320 0.000 0.000 0.295 162 A C -1.487 175.981 177.584 -0.194 0.000 1.067 162 A CA -0.515 51.401 52.037 -0.201 0.000 0.683 162 A CB 1.804 20.704 19.000 -0.166 0.000 1.281 162 A HN -0.004 nan 8.150 nan 0.000 0.407 163 K N 0.020 120.276 120.400 -0.241 0.000 2.572 163 K HA 0.743 5.063 4.320 0.000 0.000 0.263 163 K C -1.484 174.923 176.600 -0.322 0.000 0.932 163 K CA 0.503 56.523 56.287 -0.446 0.000 0.838 163 K CB 1.927 33.954 32.500 -0.787 0.000 1.366 163 K HN 1.846 nan 8.250 nan 0.000 0.425 164 A N 4.157 126.776 122.820 -0.335 0.000 2.371 164 A HA 0.865 5.185 4.320 0.000 0.000 0.311 164 A C -0.896 176.526 177.584 -0.271 0.000 1.068 164 A CA -0.767 51.132 52.037 -0.231 0.000 0.744 164 A CB 0.380 19.289 19.000 -0.152 0.000 1.239 164 A HN 0.778 nan 8.150 nan 0.000 0.435 165 I N -0.862 119.586 120.570 -0.203 0.000 2.865 165 I HA 0.965 5.135 4.170 0.000 0.000 0.302 165 I C 0.183 176.251 176.117 -0.082 0.000 1.140 165 I CA -0.381 60.817 61.300 -0.170 0.000 1.021 165 I CB 2.222 40.119 38.000 -0.172 0.000 1.233 165 I HN 1.690 nan 8.210 nan 0.000 0.427 166 G N 3.061 111.833 108.800 -0.047 0.000 2.422 166 G HA2 -0.110 3.850 3.960 0.000 0.000 0.607 166 G HA3 -0.110 3.850 3.960 0.000 0.000 0.607 166 G C 0.293 175.179 174.900 -0.023 0.000 1.270 166 G CA -0.032 45.054 45.100 -0.024 0.000 0.992 166 G HN 1.347 nan 8.290 nan 0.000 0.499 167 S N -0.959 114.733 115.700 -0.014 0.000 2.365 167 S HA 0.022 4.492 4.470 0.000 0.000 0.225 167 S C 2.332 176.921 174.600 -0.018 0.000 1.039 167 S CA 2.378 60.571 58.200 -0.012 0.000 1.033 167 S CB -0.607 62.589 63.200 -0.008 0.000 0.887 167 S HN 2.226 nan 8.310 nan 0.000 0.447 168 G N 1.192 109.978 108.800 -0.024 0.000 3.181 168 G HA2 0.234 4.194 3.960 0.000 0.000 0.219 168 G HA3 0.234 4.194 3.960 0.000 0.000 0.219 168 G C 1.331 176.208 174.900 -0.039 0.000 1.182 168 G CA 0.470 45.554 45.100 -0.026 0.000 0.791 168 G HN 0.689 nan 8.290 nan 0.000 0.537 169 S N 1.950 117.621 115.700 -0.049 0.000 2.359 169 S HA -0.244 4.226 4.470 0.000 0.000 0.222 169 S C 2.134 176.693 174.600 -0.067 0.000 1.038 169 S CA 1.798 59.954 58.200 -0.074 0.000 1.051 169 S CB -0.355 62.792 63.200 -0.087 0.000 0.944 169 S HN 0.508 nan 8.310 nan 0.000 0.433 170 E N 2.374 122.547 120.200 -0.046 0.000 2.110 170 E HA -0.051 4.299 4.350 0.000 0.000 0.193 170 E C 2.215 178.797 176.600 -0.030 0.000 0.988 170 E CA 1.487 57.865 56.400 -0.037 0.000 0.804 170 E CB -1.498 28.189 29.700 -0.022 0.000 0.745 170 E HN 0.597 nan 8.360 nan 0.000 0.458 171 G N 1.392 110.177 108.800 -0.026 0.000 2.404 171 G HA2 -0.130 3.830 3.960 0.000 0.000 0.215 171 G HA3 -0.130 3.830 3.960 0.000 0.000 0.215 171 G C 1.837 176.723 174.900 -0.022 0.000 1.174 171 G CA 1.588 46.677 45.100 -0.019 0.000 0.780 171 G HN 0.509 nan 8.290 nan 0.000 0.537 172 A N -0.092 122.709 122.820 -0.032 0.000 1.969 172 A HA 0.000 4.321 4.320 0.000 0.000 0.218 172 A C 2.278 179.838 177.584 -0.041 0.000 1.169 172 A CA 2.130 54.146 52.037 -0.035 0.000 0.635 172 A CB -0.316 18.657 19.000 -0.046 0.000 0.810 172 A HN 0.401 nan 8.150 nan 0.000 0.445 173 Q N -0.041 119.726 119.800 -0.056 0.000 2.079 173 Q HA 0.028 4.368 4.340 0.000 0.000 0.200 173 Q C 2.059 178.042 176.000 -0.028 0.000 0.974 173 Q CA 1.921 57.685 55.803 -0.064 0.000 0.840 173 Q CB -0.605 28.082 28.738 -0.085 0.000 0.898 173 Q HN 0.540 nan 8.270 nan 0.000 0.430 174 A N 0.033 122.842 122.820 -0.018 0.000 1.940 174 A HA -0.225 4.095 4.320 0.000 0.000 0.219 174 A C 2.024 179.613 177.584 0.009 0.000 1.176 174 A CA 1.825 53.861 52.037 -0.002 0.000 0.631 174 A CB -0.698 18.300 19.000 -0.003 0.000 0.814 174 A HN 0.448 nan 8.150 nan 0.000 0.446 175 E N 0.208 120.410 120.200 0.005 0.000 2.017 175 E HA -0.138 4.212 4.350 0.000 0.000 0.193 175 E C 1.868 178.489 176.600 0.034 0.000 0.997 175 E CA 1.403 57.812 56.400 0.015 0.000 0.804 175 E CB -0.454 29.250 29.700 0.007 0.000 0.757 175 E HN 0.573 nan 8.360 nan 0.000 0.448 176 L N 0.200 121.442 121.223 0.032 0.000 2.129 176 L HA -0.210 4.130 4.340 0.000 0.000 0.212 176 L C 2.426 179.363 176.870 0.110 0.000 1.087 176 L CA 0.496 55.377 54.840 0.069 0.000 0.757 176 L CB -0.531 41.542 42.059 0.023 0.000 0.896 176 L HN 0.284 nan 8.230 nan 0.000 0.434 177 L N 0.257 121.521 121.223 0.069 0.000 2.043 177 L HA -0.247 4.093 4.340 0.000 0.000 0.212 177 L C 2.347 179.286 176.870 0.114 0.000 1.075 177 L CA 1.981 56.871 54.840 0.084 0.000 0.752 177 L CB -1.139 40.948 42.059 0.047 0.000 0.891 177 L HN 0.465 nan 8.230 nan 0.000 0.432 178 N N -0.664 118.086 118.700 0.084 0.000 2.220 178 N HA -0.114 4.626 4.740 0.000 0.000 0.182 178 N C 1.588 177.144 175.510 0.076 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 0.041 0.000 0.997 178 N HN 0.311 nan 8.380 nan 0.000 0.429 179 E N 0.369 120.617 120.200 0.080 0.000 2.110 179 E HA -0.140 4.210 4.350 0.000 0.000 0.193 179 E C 0.796 177.443 176.600 0.079 0.000 0.988 179 E CA 0.442 56.882 56.400 0.066 0.000 0.804 179 E CB -0.208 29.531 29.700 0.065 0.000 0.745 179 E HN 0.382 nan 8.360 nan 0.000 0.458 185 T N -1.608 112.901 114.554 -0.076 0.000 2.952 185 T HA 0.415 4.765 4.350 0.000 0.000 0.286 185 T C 0.670 175.345 174.700 -0.042 0.000 1.024 185 T CA -0.691 61.377 62.100 -0.054 0.000 1.029 185 T CB 1.708 70.550 68.868 -0.043 0.000 1.094 185 T HN 0.496 nan 8.240 nan 0.000 0.515 186 L N 1.152 122.350 121.223 -0.042 0.000 2.043 186 L HA -0.039 4.301 4.340 0.000 0.000 0.212 186 L C 2.526 179.397 176.870 0.001 0.000 1.075 186 L CA 1.891 56.714 54.840 -0.029 0.000 0.752 186 L CB -0.845 41.196 42.059 -0.031 0.000 0.891 186 L HN 0.750 nan 8.230 nan 0.000 0.432 187 K N -0.520 119.879 120.400 -0.002 0.000 2.097 187 K HA -0.178 4.142 4.320 0.000 0.000 0.206 187 K C 1.964 178.567 176.600 0.005 0.000 1.049 187 K CA 1.764 58.056 56.287 0.008 0.000 0.933 187 K CB -0.150 32.347 32.500 -0.005 0.000 0.717 187 K HN 0.539 nan 8.250 nan 0.000 0.442 188 E N 0.384 120.577 120.200 -0.011 0.000 2.153 188 E HA -0.160 4.190 4.350 0.000 0.000 0.194 188 E C 1.961 178.559 176.600 -0.003 0.000 0.988 188 E CA 0.928 57.318 56.400 -0.016 0.000 0.811 188 E CB -0.036 29.640 29.700 -0.040 0.000 0.746 188 E HN 0.293 nan 8.360 nan 0.000 0.466 189 A N 1.507 124.330 122.820 0.004 0.000 1.872 189 A HA -0.210 4.110 4.320 0.000 0.000 0.214 189 A C 1.920 179.519 177.584 0.024 0.000 1.187 189 A CA 1.249 53.301 52.037 0.025 0.000 0.614 189 A CB -0.327 18.692 19.000 0.031 0.000 0.826 189 A HN 0.139 nan 8.150 nan 0.000 0.442 190 E N -0.299 119.920 120.200 0.031 0.000 2.023 190 E HA -0.208 4.142 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 1.283 57.710 56.400 0.045 0.000 0.809 190 E CB -0.316 29.448 29.700 0.108 0.000 0.755 190 E HN 0.368 nan 8.360 nan 0.000 0.449 191 L N 0.658 121.899 121.223 0.029 0.000 2.046 191 L HA -0.164 4.176 4.340 0.000 0.000 0.208 191 L C 2.375 179.253 176.870 0.014 0.000 1.077 191 L CA 1.220 56.071 54.840 0.020 0.000 0.747 191 L CB -1.101 40.965 42.059 0.011 0.000 0.896 191 L HN 0.216 nan 8.230 nan 0.000 0.432 192 L N -0.899 120.333 121.223 0.015 0.000 2.017 192 L HA -0.162 4.178 4.340 0.000 0.000 0.208 192 L C 2.512 179.390 176.870 0.015 0.000 1.073 192 L CA 1.565 56.416 54.840 0.017 0.000 0.745 192 L CB -0.752 41.323 42.059 0.028 0.000 0.894 192 L HN 0.021 nan 8.230 nan 0.000 0.432 193 V N -0.741 119.181 119.914 0.012 0.000 2.343 193 V HA -0.268 3.852 4.120 0.000 0.000 0.247 193 V C 2.542 178.632 176.094 -0.005 0.000 1.051 193 V CA 1.501 63.800 62.300 -0.002 0.000 1.036 193 V CB -0.580 31.233 31.823 -0.016 0.000 0.654 193 V HN 0.393 nan 8.190 nan 0.000 0.451 194 L N 0.144 121.367 121.223 -0.000 0.000 2.127 194 L HA -0.172 4.168 4.340 0.000 0.000 0.211 194 L C 2.368 179.239 176.870 0.002 0.000 1.089 194 L CA 1.966 56.807 54.840 0.002 0.000 0.757 194 L CB -0.954 41.113 42.059 0.013 0.000 0.899 194 L HN 0.342 nan 8.230 nan 0.000 0.434 195 K N -0.595 119.807 120.400 0.004 0.000 2.007 195 K HA -0.123 4.197 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 1.176 57.465 56.287 0.003 0.000 0.937 195 K CB 0.021 32.524 32.500 0.005 0.000 0.718 195 K HN 0.176 nan 8.250 nan 0.000 0.438 196 I N 2.053 122.622 120.570 -0.001 0.000 2.208 196 I HA -0.289 3.881 4.170 0.000 0.000 0.245 196 I C 2.445 178.556 176.117 -0.010 0.000 1.097 196 I CA 1.253 62.550 61.300 -0.005 0.000 1.363 196 I CB -1.203 36.792 38.000 -0.008 0.000 1.051 196 I HN 0.253 nan 8.210 nan 0.000 0.413 197 L N 0.674 121.891 121.223 -0.011 0.000 2.012 197 L HA -0.248 4.092 4.340 0.000 0.000 0.210 197 L C 2.728 179.593 176.870 -0.009 0.000 1.073 197 L CA 1.654 56.486 54.840 -0.013 0.000 0.748 197 L CB -0.624 41.428 42.059 -0.013 0.000 0.891 197 L HN 0.256 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 -0.251 4.069 4.320 0.000 0.000 0.208 198 K C 2.097 178.694 176.600 -0.004 0.000 1.047 198 K CA 1.595 57.880 56.287 -0.003 0.000 0.928 198 K CB 0.010 32.510 32.500 -0.001 0.000 0.716 198 K HN 0.403 nan 8.250 nan 0.000 0.446 199 Q N -0.072 119.725 119.800 -0.005 0.000 2.046 199 Q HA -0.120 4.220 4.340 0.000 0.000 0.200 199 Q C 2.166 178.162 176.000 -0.006 0.000 0.975 199 Q CA 1.814 57.615 55.803 -0.005 0.000 0.836 199 Q CB 0.010 28.745 28.738 -0.005 0.000 0.896 199 Q HN 0.397 nan 8.270 nan 0.000 0.428 200 V N -2.552 117.357 119.914 -0.009 0.000 3.235 200 V HA 0.093 4.213 4.120 0.000 0.000 0.259 200 V C 1.087 177.175 176.094 -0.009 0.000 1.133 200 V CA 0.274 62.567 62.300 -0.011 0.000 1.128 200 V CB -0.346 31.468 31.823 -0.016 0.000 0.757 200 V HN 0.150 nan 8.190 nan 0.000 0.469 201 M N 1.870 121.466 119.600 -0.008 0.000 2.238 201 M HA 0.220 4.700 4.480 0.000 0.000 0.350 201 M C 0.628 176.925 176.300 -0.005 0.000 1.321 201 M CA 0.330 55.626 55.300 -0.006 0.000 1.097 201 M CB 0.431 33.028 32.600 -0.005 0.000 1.713 201 M HN 0.339 nan 8.290 nan 0.000 0.455 206 K N 1.822 122.222 120.400 0.000 0.000 2.310 206 K HA 0.281 4.601 4.320 0.000 0.000 0.290 206 K C 0.139 176.740 176.600 0.001 0.000 1.077 206 K CA -0.331 55.956 56.287 0.000 0.000 0.922 206 K CB 0.298 32.798 32.500 0.001 0.000 1.057 206 K HN 0.552 nan 8.250 nan 0.000 0.479 207 L N 5.816 127.039 121.223 0.001 0.000 2.628 207 L HA -0.066 4.274 4.340 0.000 0.000 0.274 207 L C -0.416 176.456 176.870 0.004 0.000 1.209 207 L CA 0.612 55.454 54.840 0.002 0.000 0.930 207 L CB 0.096 42.156 42.059 0.002 0.000 1.183 207 L HN 0.822 nan 8.230 nan 0.000 0.492 208 D N 3.936 124.339 120.400 0.005 0.000 2.610 208 D HA 0.128 4.769 4.640 0.000 0.000 0.271 208 D C -0.924 175.382 176.300 0.010 0.000 1.174 208 D CA -0.746 53.258 54.000 0.007 0.000 0.949 208 D CB 0.739 41.542 40.800 0.006 0.000 1.430 208 D HN 0.468 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 0.381 4.731 4.350 0.000 0.000 0.265 209 E C 0.184 176.793 176.600 0.015 0.000 1.207 209 E CA -0.131 56.279 56.400 0.017 0.000 1.054 209 E CB -1.052 28.659 29.700 0.019 0.000 1.074 209 E HN 0.815 nan 8.360 nan 0.000 0.433 210 A N 2.677 125.500 122.820 0.004 0.000 2.949 210 A HA -0.245 4.075 4.320 0.000 0.000 0.630 210 A C -0.130 177.455 177.584 0.002 0.000 1.930 210 A CA 1.242 53.279 52.037 0.001 0.000 2.224 210 A CB -0.602 18.398 19.000 -0.000 0.000 1.806 210 A HN 0.863 nan 8.150 nan 0.000 0.605 211 Q N 0.169 119.964 119.800 -0.009 0.000 2.309 211 Q HA 0.752 5.092 4.340 0.000 0.000 0.273 211 Q C -1.375 174.587 176.000 -0.062 0.000 1.040 211 Q CA -0.783 55.010 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 0.879 nan 8.270 nan 0.000 0.414 212 L N 1.751 122.908 121.223 -0.110 0.000 2.304 212 L HA 0.810 5.150 4.340 0.000 0.000 0.268 212 L C -0.461 176.081 176.870 -0.547 0.000 1.010 212 L CA -0.598 54.061 54.840 -0.302 0.000 0.813 212 L CB 2.145 44.011 42.059 -0.322 0.000 1.315 212 L HN 0.963 nan 8.230 nan 0.000 0.445 213 S N -0.264 114.957 115.700 -0.799 0.000 2.627 213 S HA 0.665 5.135 4.470 0.000 0.000 0.268 213 S C -1.022 173.197 174.600 -0.635 0.000 1.130 213 S CA -0.741 56.972 58.200 -0.811 0.000 0.819 213 S CB 1.315 64.236 63.200 -0.466 0.000 1.100 213 S HN 1.040 nan 8.310 nan 0.000 0.465 214 C N 0.726 119.766 119.300 -0.434 0.000 3.314 214 C HA 0.907 5.367 4.460 0.000 0.000 0.344 214 C C -1.655 173.307 174.990 -0.047 0.000 1.461 214 C CA -0.691 58.239 59.018 -0.147 0.000 1.249 214 C CB 0.805 28.529 27.740 -0.026 0.000 1.632 214 C HN 1.318 nan 8.230 nan 0.000 0.452 215 I N 2.791 123.426 120.570 0.108 0.000 2.548 215 I HA 0.672 4.842 4.170 0.000 0.000 0.287 215 I C -0.563 175.709 176.117 0.258 0.000 1.103 215 I CA 0.311 61.748 61.300 0.228 0.000 1.049 215 I CB 1.906 40.125 38.000 0.365 0.000 1.232 215 I HN 1.226 nan 8.210 nan 0.000 0.429 216 T N 3.061 117.758 114.554 0.238 0.000 2.893 216 T HA 0.386 4.736 4.350 0.000 0.000 0.291 216 T C 0.836 175.653 174.700 0.195 0.000 1.028 216 T CA -0.769 61.493 62.100 0.269 0.000 0.995 216 T CB 2.504 71.442 68.868 0.117 0.000 1.051 216 T HN 0.740 nan 8.240 nan 0.000 0.470 217 K N 0.726 121.173 120.400 0.078 0.000 2.113 217 K HA -0.236 4.084 4.320 0.000 0.000 0.208 217 K C 2.085 178.656 176.600 -0.048 0.000 1.047 217 K CA 1.687 57.822 56.287 -0.252 0.000 0.928 217 K CB -0.092 32.055 32.500 -0.589 0.000 0.716 217 K HN 0.757 nan 8.250 nan 0.000 0.446 218 Q N 0.100 119.905 119.800 0.009 0.000 2.016 218 Q HA -0.156 4.184 4.340 0.000 0.000 0.200 218 Q C 0.416 176.439 176.000 0.038 0.000 0.978 218 Q CA 2.227 58.043 55.803 0.021 0.000 0.833 218 Q CB 0.203 28.955 28.738 0.023 0.000 0.895 218 Q HN 0.433 nan 8.270 nan 0.000 0.427 219 D N -1.184 119.249 120.400 0.055 0.000 2.433 219 D HA 0.256 4.897 4.640 0.000 0.000 0.211 219 D C 0.348 176.704 176.300 0.093 0.000 1.114 219 D CA 0.589 54.625 54.000 0.060 0.000 0.837 219 D CB 0.993 41.818 40.800 0.041 0.000 0.984 219 D HN 0.470 nan 8.370 nan 0.000 0.505 220 G N 1.330 110.206 108.800 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 -0.370 174.658 174.900 0.214 0.000 1.331 220 G CA -0.610 44.606 45.100 0.192 0.000 0.890 220 G HN 0.266 nan 8.290 nan 0.000 0.572 221 F N 1.922 121.937 119.950 0.107 0.000 2.504 221 F HA 0.608 5.135 4.527 0.000 0.000 0.369 221 F C 0.479 176.329 175.800 0.083 0.000 1.082 221 F CA 0.042 58.095 58.000 0.088 0.000 1.216 221 F CB 0.568 39.605 39.000 0.061 0.000 1.108 221 F HN 0.368 nan 8.300 nan 0.000 0.554 222 K N 7.755 127.790 120.400 -0.607 0.000 2.464 222 K HA 0.450 4.770 4.320 0.000 0.000 0.253 222 K C -1.069 175.183 176.600 -0.580 0.000 0.933 222 K CA -0.608 55.439 56.287 -0.401 0.000 0.801 222 K CB 2.492 34.943 32.500 -0.082 0.000 1.271 222 K HN 0.637 nan 8.250 nan 0.000 0.430 223 I N 3.253 123.627 120.570 -0.327 0.000 2.321 223 I HA 0.254 4.424 4.170 0.000 0.000 0.291 223 I C 0.057 176.216 176.117 0.070 0.000 0.998 223 I CA -0.849 60.334 61.300 -0.194 0.000 1.227 223 I CB 0.611 38.571 38.000 -0.066 0.000 1.368 223 I HN 0.387 nan 8.210 nan 0.000 0.466 224 Y N 5.213 125.436 120.300 -0.127 0.000 2.632 224 Y HA -0.036 4.514 4.550 0.000 0.000 0.329 224 Y C 0.923 176.793 175.900 -0.050 0.000 1.174 224 Y CA -1.157 56.895 58.100 -0.080 0.000 1.469 224 Y CB 0.391 38.812 38.460 -0.066 0.000 1.242 224 Y HN 0.565 nan 8.280 nan 0.000 0.540 225 D N 2.513 122.970 120.400 0.096 0.000 2.339 225 D HA -0.030 4.610 4.640 0.000 0.000 0.245 225 D C 0.172 176.501 176.300 0.048 0.000 1.115 225 D CA -0.296 53.734 54.000 0.050 0.000 0.917 225 D CB 0.774 41.584 40.800 0.016 0.000 1.192 225 D HN 0.647 nan 8.370 nan 0.000 0.428 226 N N 0.726 119.448 118.700 0.036 0.000 2.049 226 N HA -0.268 4.472 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 1.689 54.757 53.050 0.030 0.000 0.870 226 N CB -0.093 38.406 38.487 0.020 0.000 1.045 226 N HN 0.498 nan 8.380 nan 0.000 0.434 227 E N 0.945 121.149 120.200 0.007 0.000 2.070 227 E HA -0.211 4.139 4.350 0.000 0.000 0.197 227 E C 1.815 178.407 176.600 -0.014 0.000 1.004 227 E CA 1.141 57.538 56.400 -0.005 0.000 0.805 227 E CB -0.097 29.596 29.700 -0.012 0.000 0.744 227 E HN 0.332 nan 8.360 nan 0.000 0.451 228 K N -0.195 120.189 120.400 -0.026 0.000 2.097 228 K HA -0.113 4.208 4.320 0.000 0.000 0.206 228 K C 1.837 178.425 176.600 -0.021 0.000 1.049 228 K CA 1.645 57.893 56.287 -0.065 0.000 0.933 228 K CB -0.054 32.356 32.500 -0.151 0.000 0.717 228 K HN 0.090 nan 8.250 nan 0.000 0.442 229 T N 0.595 115.175 114.554 0.044 0.000 2.812 229 T HA -0.018 4.332 4.350 0.000 0.000 0.264 229 T C 1.860 176.585 174.700 0.042 0.000 1.042 229 T CA 1.048 63.199 62.100 0.085 0.000 1.140 229 T CB -0.251 68.679 68.868 0.103 0.000 0.870 229 T HN 0.393 nan 8.240 nan 0.000 0.445 230 A N 2.002 124.837 122.820 0.024 0.000 1.917 230 A HA -0.233 4.087 4.320 0.000 0.000 0.219 230 A C 2.140 179.728 177.584 0.007 0.000 1.182 230 A CA 1.968 54.013 52.037 0.013 0.000 0.633 230 A CB -0.659 18.346 19.000 0.007 0.000 0.819 230 A HN 0.633 nan 8.150 nan 0.000 0.448 231 E N -0.328 119.871 120.200 -0.001 0.000 2.153 231 E HA -0.127 4.223 4.350 0.000 0.000 0.194 231 E C 1.861 178.459 176.600 -0.002 0.000 0.988 231 E CA 1.081 57.476 56.400 -0.008 0.000 0.811 231 E CB -0.283 29.404 29.700 -0.022 0.000 0.746 231 E HN 0.651 nan 8.360 nan 0.000 0.466 232 L N 0.911 122.139 121.223 0.009 0.000 2.156 232 L HA -0.045 4.295 4.340 0.000 0.000 0.208 232 L C 1.260 178.142 176.870 0.019 0.000 1.095 232 L CA 0.018 54.870 54.840 0.019 0.000 0.770 232 L CB -0.140 41.949 42.059 0.050 0.000 0.914 232 L HN 0.100 nan 8.230 nan 0.000 0.439 236 E N 1.540 121.740 120.200 -0.000 0.000 2.160 236 E HA -0.176 4.174 4.350 0.000 0.000 0.195 236 E C 1.782 178.382 176.600 -0.000 0.000 0.991 236 E CA 1.217 57.616 56.400 -0.002 0.000 0.810 236 E CB 0.122 29.821 29.700 -0.003 0.000 0.742 236 E HN 0.389 nan 8.360 nan 0.000 0.466 237 L N 0.952 122.176 121.223 0.003 0.000 2.023 237 L HA -0.152 4.188 4.340 0.000 0.000 0.205 237 L C 2.598 179.469 176.870 0.001 0.000 1.073 237 L CA 1.645 56.487 54.840 0.003 0.000 0.745 237 L CB -0.535 41.528 42.059 0.006 0.000 0.900 237 L HN 0.131 nan 8.230 nan 0.000 0.435 238 K N 0.133 120.534 120.400 0.001 0.000 2.089 238 K HA -0.277 4.043 4.320 0.000 0.000 0.210 238 K C 1.747 178.346 176.600 -0.001 0.000 1.048 238 K CA 2.146 58.433 56.287 0.000 0.000 0.926 238 K CB -0.040 32.460 32.500 0.000 0.000 0.714 238 K HN 0.450 nan 8.250 nan 0.000 0.448 239 E N 0.341 120.540 120.200 -0.002 0.000 2.007 239 E HA -0.159 4.191 4.350 0.000 0.000 0.194 239 E C 1.988 178.586 176.600 -0.004 0.000 0.999 239 E CA 1.466 57.864 56.400 -0.003 0.000 0.811 239 E CB 0.031 29.728 29.700 -0.004 0.000 0.762 239 E HN 0.264 nan 8.360 nan 0.000 0.450 240 K N 0.693 121.090 120.400 -0.004 0.000 2.286 240 K HA -0.198 4.122 4.320 0.000 0.000 0.203 240 K C 1.924 178.521 176.600 -0.004 0.000 1.045 240 K CA 1.121 57.405 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 0.412 120.610 120.200 -0.003 0.000 2.060 241 E HA -0.059 4.291 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 0.692 57.090 56.400 -0.002 0.000 0.808 241 E CB -0.029 29.671 29.700 -0.001 0.000 0.768 241 E HN 0.273 nan 8.360 nan 0.000 0.453 242 A N 1.516 124.335 122.820 -0.002 0.000 2.121 242 A HA 0.024 4.344 4.320 0.000 0.000 0.218 242 A C 1.952 179.535 177.584 -0.003 0.000 1.154 242 A CA 1.100 53.135 52.037 -0.002 0.000 0.679 242 A CB -0.250 18.748 19.000 -0.002 0.000 0.795 242 A HN 0.184 nan 8.150 nan 0.000 0.458 243 A N -0.254 122.564 122.820 -0.004 0.000 2.840 243 A HA 0.502 4.822 4.320 0.000 0.000 0.269 243 A C 0.236 177.818 177.584 -0.004 0.000 1.439 243 A CA 0.102 52.137 52.037 -0.004 0.000 1.083 243 A CB -0.376 18.621 19.000 -0.005 0.000 1.019 243 A HN 0.375 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