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 3dy3_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 0.000 176.289 176.300 -0.018 0.000 2.045 9 D CA 0.000 53.990 54.000 -0.016 0.000 0.868 9 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 10 R N 0.452 120.941 120.500 -0.020 0.000 2.515 10 R HA 0.600 4.940 4.340 0.000 0.000 0.278 10 R C 0.485 176.787 176.300 0.003 0.000 1.107 10 R CA -0.066 56.024 56.100 -0.017 0.000 0.945 10 R CB 1.384 31.645 30.300 -0.066 0.000 1.219 10 R HN 0.426 nan 8.270 nan 0.000 0.434 11 G N 1.288 110.100 108.800 0.020 0.000 2.347 11 G HA2 -0.209 3.751 3.960 0.000 0.000 0.426 11 G HA3 -0.209 3.751 3.960 0.000 0.000 0.426 11 G C 0.470 175.395 174.900 0.041 0.000 1.302 11 G CA 0.791 45.907 45.100 0.027 0.000 1.226 11 G HN 0.993 nan 8.290 nan 0.000 0.684 12 E N -2.374 117.804 120.200 -0.036 0.000 5.213 12 E HA -0.400 3.950 4.350 0.000 0.000 0.165 12 E C 0.639 177.222 176.600 -0.028 0.000 1.209 12 E CA 2.442 58.825 56.400 -0.027 0.000 1.680 12 E CB -0.719 28.965 29.700 -0.027 0.000 1.839 12 E HN 1.810 nan 8.360 nan 0.000 0.295 13 S N -2.110 113.620 115.700 0.049 0.000 2.514 13 S HA 0.188 4.658 4.470 0.000 0.000 0.296 13 S C -0.231 174.291 174.600 -0.130 0.000 0.634 13 S CA -0.039 58.136 58.200 -0.042 0.000 1.427 13 S CB -0.258 62.852 63.200 -0.148 0.000 1.730 13 S HN 0.348 nan 8.310 nan 0.000 0.457 14 D N -0.060 120.290 120.400 -0.084 0.000 5.123 14 D HA 0.069 4.709 4.640 0.000 0.000 0.133 14 D C -0.841 175.415 176.300 -0.073 0.000 0.613 14 D CA 1.286 55.262 54.000 -0.040 0.000 0.974 14 D CB -1.188 39.622 40.800 0.016 0.000 0.718 14 D HN 0.872 nan 8.370 nan 0.000 0.591 15 F N 0.233 120.194 119.950 0.019 0.000 2.619 15 F HA 0.532 5.059 4.527 -0.000 0.000 0.308 15 F C 0.204 175.833 175.800 -0.286 0.000 1.097 15 F CA -0.487 57.415 58.000 -0.163 0.000 0.953 15 F CB 1.975 40.916 39.000 -0.098 0.000 1.287 15 F HN 0.242 nan 8.300 nan 0.000 0.446 16 S N 1.594 117.031 115.700 -0.439 0.000 2.669 16 S HA 0.463 4.933 4.470 0.000 0.000 0.270 16 S C -2.279 172.272 174.600 -0.083 0.000 1.225 16 S CA -1.133 56.741 58.200 -0.543 0.000 0.991 16 S CB 1.440 64.153 63.200 -0.811 0.000 0.987 16 S HN 0.386 nan 8.310 nan 0.000 0.552 17 P HA 0.034 nan 4.420 nan 0.000 0.236 17 P C 0.791 178.076 177.300 -0.025 0.000 1.172 17 P CA 0.554 63.666 63.100 0.021 0.000 0.759 17 P CB -0.464 31.272 31.700 0.059 0.000 0.843 18 S N -1.315 114.181 115.700 -0.341 0.000 2.723 18 S HA -0.118 4.352 4.470 0.000 0.000 0.255 18 S C 2.046 176.534 174.600 -0.187 0.000 0.981 18 S CA 0.733 58.817 58.200 -0.193 0.000 0.986 18 S CB -1.857 61.258 63.200 -0.142 0.000 0.770 18 S HN 0.360 nan 8.310 nan 0.000 0.546 19 G N 2.297 111.039 108.800 -0.096 0.000 2.650 19 G HA2 -0.519 3.441 3.960 0.000 0.000 0.246 19 G HA3 -0.519 3.441 3.960 0.000 0.000 0.246 19 G C 0.255 175.188 174.900 0.056 0.000 0.999 19 G CA 0.995 46.014 45.100 -0.134 0.000 0.671 19 G HN 1.095 nan 8.290 nan 0.000 0.579 20 N N 0.480 119.182 118.700 0.004 0.000 2.071 20 N HA 0.062 4.802 4.740 0.000 0.000 0.254 20 N C 0.580 176.090 175.510 -0.000 0.000 1.227 20 N CA 0.897 53.948 53.050 0.002 0.000 0.851 20 N CB -0.193 38.294 38.487 0.001 0.000 1.062 20 N HN 1.389 nan 8.380 nan 0.000 0.471 21 L N -1.384 119.730 121.223 -0.182 0.000 3.133 21 L HA -0.290 4.050 4.340 0.000 0.000 0.532 21 L C 0.747 177.436 176.870 -0.301 0.000 1.002 21 L CA 0.158 54.800 54.840 -0.330 0.000 1.276 21 L CB -0.860 41.042 42.059 -0.261 0.000 1.195 21 L HN 0.593 nan 8.230 nan 0.000 0.594 22 F N 0.737 120.522 119.950 -0.275 0.000 2.032 22 F HA -0.343 4.184 4.527 -0.000 0.000 0.297 22 F C 2.388 177.730 175.800 -0.764 0.000 1.125 22 F CA 2.073 59.726 58.000 -0.579 0.000 1.202 22 F CB -0.266 38.448 39.000 -0.477 0.000 0.958 22 F HN 0.638 nan 8.300 nan 0.000 0.491 23 Q N 0.194 119.869 119.800 -0.209 0.000 2.197 23 Q HA -0.160 4.180 4.340 0.000 0.000 0.207 23 Q C 2.483 178.371 176.000 -0.187 0.000 0.984 23 Q CA 1.366 57.062 55.803 -0.180 0.000 0.869 23 Q CB -0.912 27.754 28.738 -0.119 0.000 0.906 23 Q HN 0.353 nan 8.270 nan 0.000 0.426 24 V N 1.116 120.935 119.914 -0.158 0.000 2.379 24 V HA -0.177 3.943 4.120 0.000 0.000 0.245 24 V C 2.223 178.286 176.094 -0.051 0.000 1.044 24 V CA 1.438 63.677 62.300 -0.102 0.000 1.036 24 V CB -0.331 31.478 31.823 -0.024 0.000 0.664 24 V HN 0.246 nan 8.190 nan 0.000 0.453 25 E N -0.255 119.893 120.200 -0.086 0.000 2.051 25 E HA -0.188 4.162 4.350 0.000 0.000 0.192 25 E C 2.216 178.909 176.600 0.154 0.000 0.991 25 E CA 1.453 57.856 56.400 0.006 0.000 0.799 25 E CB -0.427 29.258 29.700 -0.026 0.000 0.748 25 E HN 0.659 nan 8.360 nan 0.000 0.449 26 Y N 1.086 121.417 120.300 0.052 0.000 2.224 26 Y HA -0.114 4.436 4.550 0.000 0.000 0.289 26 Y C 2.744 178.650 175.900 0.010 0.000 1.146 26 Y CA 0.649 58.771 58.100 0.037 0.000 1.182 26 Y CB -1.280 37.200 38.460 0.034 0.000 0.983 26 Y HN -0.007 nan 8.280 nan 0.000 0.524 27 S N 0.085 115.869 115.700 0.139 0.000 2.365 27 S HA -0.172 4.298 4.470 0.000 0.000 0.225 27 S C 2.052 176.696 174.600 0.073 0.000 1.039 27 S CA 1.248 59.483 58.200 0.058 0.000 1.033 27 S CB -0.409 62.778 63.200 -0.022 0.000 0.887 27 S HN 0.235 nan 8.310 nan 0.000 0.447 28 L N 2.048 123.319 121.223 0.080 0.000 2.127 28 L HA -0.032 4.308 4.340 0.000 0.000 0.211 28 L C 2.612 179.531 176.870 0.082 0.000 1.089 28 L CA 1.620 56.510 54.840 0.083 0.000 0.757 28 L CB -1.277 40.832 42.059 0.084 0.000 0.899 28 L HN 0.327 nan 8.230 nan 0.000 0.434 29 E N -0.404 119.854 120.200 0.096 0.000 2.051 29 E HA -0.139 4.211 4.350 0.000 0.000 0.192 29 E C 2.342 178.972 176.600 0.050 0.000 0.991 29 E CA 1.347 57.791 56.400 0.072 0.000 0.799 29 E CB -0.440 29.304 29.700 0.073 0.000 0.748 29 E HN 0.426 nan 8.360 nan 0.000 0.449 30 A N 1.272 124.123 122.820 0.051 0.000 1.978 30 A HA -0.168 4.152 4.320 0.000 0.000 0.220 30 A C 2.317 179.923 177.584 0.036 0.000 1.170 30 A CA 1.214 53.272 52.037 0.036 0.000 0.636 30 A CB -0.709 18.313 19.000 0.037 0.000 0.810 30 A HN 0.205 nan 8.150 nan 0.000 0.448 31 I N -0.865 119.733 120.570 0.047 0.000 2.546 31 I HA -0.214 3.956 4.170 0.000 0.000 0.255 31 I C 2.181 178.320 176.117 0.037 0.000 1.163 31 I CA 1.207 62.535 61.300 0.048 0.000 1.457 31 I CB -0.228 37.813 38.000 0.068 0.000 1.092 31 I HN 0.299 nan 8.210 nan 0.000 0.434 32 K N 0.801 121.223 120.400 0.036 0.000 2.283 32 K HA -0.057 4.263 4.320 0.000 0.000 0.202 32 K C 1.773 178.381 176.600 0.014 0.000 1.048 32 K CA 1.021 57.323 56.287 0.024 0.000 0.948 32 K CB -0.018 32.498 32.500 0.026 0.000 0.742 32 K HN 0.359 nan 8.250 nan 0.000 0.458 33 L N 0.326 121.558 121.223 0.015 0.000 2.558 33 L HA 0.085 4.425 4.340 0.000 0.000 0.225 33 L C 1.300 178.175 176.870 0.007 0.000 1.128 33 L CA -0.397 54.448 54.840 0.009 0.000 0.868 33 L CB -0.448 41.616 42.059 0.008 0.000 1.006 33 L HN 0.077 nan 8.230 nan 0.000 0.454 34 G N -0.132 108.674 108.800 0.010 0.000 2.606 34 G HA2 0.214 4.174 3.960 0.000 0.000 0.252 34 G HA3 0.214 4.174 3.960 0.000 0.000 0.252 34 G C -0.003 174.897 174.900 0.001 0.000 1.206 34 G CA -0.331 44.774 45.100 0.008 0.000 0.861 34 G HN 0.089 nan 8.290 nan 0.000 0.561 35 S N -0.392 115.308 115.700 -0.000 0.000 2.568 35 S HA 0.183 4.653 4.470 0.000 0.000 0.282 35 S C 0.868 175.462 174.600 -0.011 0.000 1.338 35 S CA -0.134 58.063 58.200 -0.005 0.000 1.045 35 S CB 0.653 63.850 63.200 -0.004 0.000 0.873 35 S HN 0.646 nan 8.310 nan 0.000 0.516 36 T N 2.984 117.528 114.554 -0.016 0.000 2.928 36 T HA 0.431 4.781 4.350 0.000 0.000 0.305 36 T C 0.150 174.832 174.700 -0.030 0.000 1.035 36 T CA -0.075 62.009 62.100 -0.027 0.000 1.145 36 T CB 0.383 69.235 68.868 -0.028 0.000 0.963 36 T HN 0.740 nan 8.240 nan 0.000 0.545 37 A N 3.642 126.436 122.820 -0.044 0.000 2.398 37 A HA 0.795 5.115 4.320 0.000 0.000 0.301 37 A C -0.839 176.703 177.584 -0.070 0.000 1.041 37 A CA -0.742 51.268 52.037 -0.045 0.000 0.711 37 A CB 1.026 20.005 19.000 -0.035 0.000 1.240 37 A HN 0.803 nan 8.150 nan 0.000 0.420 38 I N 1.298 121.831 120.570 -0.062 0.000 2.647 38 I HA 0.668 4.838 4.170 0.000 0.000 0.295 38 I C 0.349 176.430 176.117 -0.060 0.000 1.078 38 I CA -0.684 60.571 61.300 -0.075 0.000 1.048 38 I CB 2.797 40.762 38.000 -0.059 0.000 1.239 38 I HN 0.771 nan 8.210 nan 0.000 0.421 39 G N 6.059 114.815 108.800 -0.072 0.000 2.617 39 G HA2 0.817 4.777 3.960 0.000 0.000 0.306 39 G HA3 0.817 4.777 3.960 0.000 0.000 0.306 39 G C -1.257 173.623 174.900 -0.033 0.000 1.360 39 G CA -0.380 44.696 45.100 -0.040 0.000 0.983 39 G HN 0.446 nan 8.290 nan 0.000 0.496 40 I N 1.323 121.899 120.570 0.010 0.000 2.533 40 I HA 0.575 4.745 4.170 0.000 0.000 0.290 40 I C 0.227 176.400 176.117 0.093 0.000 1.056 40 I CA -0.989 60.349 61.300 0.062 0.000 1.057 40 I CB 2.334 40.408 38.000 0.123 0.000 1.240 40 I HN 0.596 nan 8.210 nan 0.000 0.423 41 A N 3.983 126.882 122.820 0.131 0.000 2.312 41 A HA 0.900 5.220 4.320 0.000 0.000 0.326 41 A C -0.172 177.579 177.584 0.278 0.000 1.172 41 A CA -0.375 51.755 52.037 0.154 0.000 0.821 41 A CB 1.129 20.193 19.000 0.107 0.000 1.166 41 A HN 0.746 nan 8.150 nan 0.000 0.493 42 T N -1.136 113.491 114.554 0.123 0.000 2.894 42 T HA 0.411 4.761 4.350 0.000 0.000 0.309 42 T C 0.121 174.812 174.700 -0.015 0.000 1.208 42 T CA -0.807 61.343 62.100 0.083 0.000 1.016 42 T CB 1.304 70.172 68.868 -0.000 0.000 1.192 42 T HN 0.517 nan 8.240 nan 0.000 0.491 43 K N 0.430 120.863 120.400 0.055 0.000 2.589 43 K HA -0.034 4.286 4.320 0.000 0.000 0.195 43 K C 1.131 177.737 176.600 0.011 0.000 1.040 43 K CA 1.061 57.417 56.287 0.115 0.000 0.950 43 K CB 0.037 32.606 32.500 0.115 0.000 0.781 43 K HN 0.664 nan 8.250 nan 0.000 0.486 44 E N -0.373 119.710 120.200 -0.194 0.000 2.526 44 E HA 0.125 4.475 4.350 0.000 0.000 0.208 44 E C 0.255 176.508 176.600 -0.579 0.000 0.997 44 E CA -0.274 55.982 56.400 -0.240 0.000 0.961 44 E CB 1.093 30.723 29.700 -0.117 0.000 1.030 44 E HN 0.345 nan 8.360 nan 0.000 0.483 45 G N -0.166 107.984 108.800 -1.084 0.000 2.369 45 G HA2 0.039 3.999 3.960 0.000 0.000 0.295 45 G HA3 0.039 3.999 3.960 0.000 0.000 0.295 45 G C -1.564 173.065 174.900 -0.450 0.000 1.298 45 G CA -0.883 43.560 45.100 -1.095 0.000 0.940 45 G HN -0.022 nan 8.290 nan 0.000 0.536 46 V N -0.245 119.585 119.914 -0.140 0.000 2.588 46 V HA 0.695 4.815 4.120 0.000 0.000 0.304 46 V C 0.185 176.290 176.094 0.019 0.000 1.042 46 V CA -0.806 61.499 62.300 0.008 0.000 0.877 46 V CB 1.560 33.452 31.823 0.116 0.000 0.996 46 V HN 0.869 nan 8.190 nan 0.000 0.425 47 V N 5.354 125.272 119.914 0.007 0.000 2.532 47 V HA 0.575 4.695 4.120 0.000 0.000 0.295 47 V C -0.610 175.467 176.094 -0.029 0.000 1.041 47 V CA -0.612 61.668 62.300 -0.033 0.000 0.926 47 V CB 1.733 33.538 31.823 -0.031 0.000 0.992 47 V HN 0.599 nan 8.190 nan 0.000 0.457 48 L N 3.538 124.720 121.223 -0.070 0.000 2.406 48 L HA 0.867 5.207 4.340 0.000 0.000 0.272 48 L C 0.150 176.970 176.870 -0.085 0.000 0.980 48 L CA 0.221 55.041 54.840 -0.035 0.000 0.831 48 L CB 1.619 43.707 42.059 0.047 0.000 1.253 48 L HN 0.791 nan 8.230 nan 0.000 0.406 49 G N 2.831 111.592 108.800 -0.064 0.000 2.524 49 G HA2 0.722 4.682 3.960 0.000 0.000 0.310 49 G HA3 0.722 4.682 3.960 0.000 0.000 0.310 49 G C -1.516 173.358 174.900 -0.043 0.000 1.279 49 G CA -0.425 44.634 45.100 -0.069 0.000 0.974 49 G HN 0.743 nan 8.290 nan 0.000 0.484 50 V N -1.339 118.554 119.914 -0.035 0.000 3.114 50 V HA 0.775 4.895 4.120 0.000 0.000 0.308 50 V C -0.664 175.419 176.094 -0.018 0.000 1.168 50 V CA -1.195 61.092 62.300 -0.023 0.000 1.015 50 V CB 2.046 33.862 31.823 -0.012 0.000 1.050 50 V HN 0.848 nan 8.190 nan 0.000 0.433 51 E N 1.618 121.809 120.200 -0.014 0.000 2.081 51 E HA 0.335 4.685 4.350 0.000 0.000 0.281 51 E C 0.247 176.844 176.600 -0.006 0.000 0.986 51 E CA -0.606 55.788 56.400 -0.010 0.000 0.796 51 E CB 1.649 31.343 29.700 -0.011 0.000 1.085 51 E HN 0.713 nan 8.360 nan 0.000 0.398 52 K N 2.761 123.159 120.400 -0.003 0.000 1.987 52 K HA -0.146 4.174 4.320 0.000 0.000 0.216 52 K C 0.264 176.865 176.600 0.000 0.000 1.051 52 K CA 1.450 57.737 56.287 0.000 0.000 0.942 52 K CB -0.157 32.344 32.500 0.002 0.000 0.722 52 K HN 0.671 nan 8.250 nan 0.000 0.444 53 R N -0.665 119.835 120.500 -0.000 0.000 2.823 53 R HA -0.169 4.171 4.340 0.000 0.000 0.294 53 R C -1.362 174.939 176.300 0.001 0.000 0.952 53 R CA 0.164 56.264 56.100 0.000 0.000 0.695 53 R CB -1.638 28.661 30.300 -0.001 0.000 1.795 53 R HN 0.322 nan 8.270 nan 0.000 0.468 54 A N 2.073 124.894 122.820 0.002 0.000 2.371 54 A HA 0.327 4.647 4.320 0.000 0.000 0.257 54 A C 1.419 179.004 177.584 0.002 0.000 1.089 54 A CA 0.280 52.318 52.037 0.003 0.000 0.794 54 A CB 0.682 19.684 19.000 0.003 0.000 1.029 54 A HN 0.718 nan 8.150 nan 0.000 0.488 55 T N -1.505 113.050 114.554 0.002 0.000 3.144 55 T HA 0.407 4.757 4.350 0.000 0.000 0.249 55 T C 0.374 175.075 174.700 0.002 0.000 1.089 55 T CA 0.479 62.580 62.100 0.002 0.000 0.989 55 T CB -0.468 68.401 68.868 0.002 0.000 0.992 55 T HN 1.357 nan 8.240 nan 0.000 0.540 56 S N 0.879 116.581 115.700 0.002 0.000 2.586 56 S HA 0.408 4.878 4.470 0.000 0.000 0.277 56 S C -2.573 172.028 174.600 0.002 0.000 1.131 56 S CA -0.852 57.349 58.200 0.002 0.000 0.848 56 S CB 1.585 64.786 63.200 0.002 0.000 1.091 56 S HN -0.051 nan 8.310 nan 0.000 0.453 57 P HA 0.118 nan 4.420 nan 0.000 0.229 57 P C 1.253 178.555 177.300 0.003 0.000 1.160 57 P CA 0.555 63.656 63.100 0.002 0.000 0.777 57 P CB -0.006 31.695 31.700 0.002 0.000 0.814 58 L N -0.801 120.423 121.223 0.003 0.000 2.492 58 L HA 0.079 4.419 4.340 0.000 0.000 0.223 58 L C 1.422 178.294 176.870 0.004 0.000 1.132 58 L CA -0.067 54.775 54.840 0.003 0.000 0.850 58 L CB -0.267 41.793 42.059 0.003 0.000 0.966 58 L HN 0.037 nan 8.230 nan 0.000 0.454 59 L N 2.120 123.346 121.223 0.004 0.000 2.315 59 L HA 0.148 4.488 4.340 0.000 0.000 0.283 59 L C 0.080 176.954 176.870 0.005 0.000 1.089 59 L CA 0.262 55.105 54.840 0.005 0.000 0.833 59 L CB 0.527 42.588 42.059 0.004 0.000 1.170 59 L HN 0.222 nan 8.230 nan 0.000 0.442 60 E N 3.238 123.442 120.200 0.006 0.000 2.161 60 E HA -0.059 4.291 4.350 0.000 0.000 0.263 60 E C 1.381 177.985 176.600 0.007 0.000 1.185 60 E CA 0.279 56.683 56.400 0.007 0.000 0.938 60 E CB 0.497 30.201 29.700 0.007 0.000 1.023 60 E HN 0.749 nan 8.360 nan 0.000 0.433 61 S N 3.263 118.967 115.700 0.007 0.000 2.440 61 S HA -0.217 4.253 4.470 0.000 0.000 0.240 61 S C 1.210 175.816 174.600 0.010 0.000 1.014 61 S CA 1.624 59.829 58.200 0.008 0.000 0.980 61 S CB -0.119 63.085 63.200 0.007 0.000 0.775 61 S HN 0.567 nan 8.310 nan 0.000 0.499 62 D N 1.832 122.239 120.400 0.011 0.000 2.363 62 D HA -0.005 4.635 4.640 0.000 0.000 0.220 62 D C 1.676 177.985 176.300 0.015 0.000 0.994 62 D CA 0.851 54.859 54.000 0.014 0.000 0.890 62 D CB -0.779 40.029 40.800 0.015 0.000 0.906 62 D HN 0.654 nan 8.370 nan 0.000 0.530 63 S N -0.060 115.648 115.700 0.013 0.000 2.671 63 S HA 0.122 4.592 4.470 0.000 0.000 0.220 63 S C 0.683 175.290 174.600 0.012 0.000 0.951 63 S CA -0.632 57.575 58.200 0.013 0.000 0.932 63 S CB -0.831 62.375 63.200 0.011 0.000 0.777 63 S HN 0.210 nan 8.310 nan 0.000 0.508 64 I N 2.318 122.895 120.570 0.013 0.000 2.310 64 I HA 0.282 4.452 4.170 0.000 0.000 0.287 64 I C 0.130 176.256 176.117 0.015 0.000 1.073 64 I CA -0.201 61.106 61.300 0.012 0.000 1.216 64 I CB 0.874 38.879 38.000 0.009 0.000 1.415 64 I HN 0.304 nan 8.210 nan 0.000 0.480 65 E N 6.941 127.150 120.200 0.016 0.000 1.993 65 E HA 0.201 4.551 4.350 0.000 0.000 0.271 65 E C 0.035 176.645 176.600 0.017 0.000 1.008 65 E CA -0.213 56.200 56.400 0.022 0.000 0.814 65 E CB 0.554 30.267 29.700 0.023 0.000 1.098 65 E HN 0.468 nan 8.360 nan 0.000 0.407 66 K N 3.860 124.272 120.400 0.020 0.000 2.413 66 K HA 0.323 4.643 4.320 0.000 0.000 0.204 66 K C -0.247 176.368 176.600 0.024 0.000 1.041 66 K CA -0.010 56.285 56.287 0.014 0.000 1.082 66 K CB 0.740 33.244 32.500 0.008 0.000 0.871 66 K HN 0.464 nan 8.250 nan 0.000 0.535 67 I N 1.879 122.479 120.570 0.050 0.000 2.512 67 I HA 0.233 4.403 4.170 0.000 0.000 0.287 67 I C -0.726 175.466 176.117 0.126 0.000 1.069 67 I CA -1.223 60.136 61.300 0.100 0.000 1.056 67 I CB 2.032 40.118 38.000 0.143 0.000 1.229 67 I HN -0.267 nan 8.210 nan 0.000 0.429 68 V N 1.701 121.636 119.914 0.034 0.000 3.040 68 V HA 0.581 4.701 4.120 0.000 0.000 0.312 68 V C -0.564 175.304 176.094 -0.377 0.000 1.115 68 V CA -0.813 61.461 62.300 -0.044 0.000 0.998 68 V CB 2.029 33.815 31.823 -0.062 0.000 1.042 68 V HN 0.819 nan 8.190 nan 0.000 0.433 69 E N 1.115 121.118 120.200 -0.328 0.000 2.229 69 E HA 0.475 4.825 4.350 0.000 0.000 0.283 69 E C -0.068 176.344 176.600 -0.313 0.000 1.030 69 E CA -0.423 55.645 56.400 -0.553 0.000 0.836 69 E CB 1.611 31.249 29.700 -0.103 0.000 1.068 69 E HN 0.758 nan 8.360 nan 0.000 0.401 70 I N 2.802 123.163 120.570 -0.347 0.000 2.810 70 I HA 0.110 4.280 4.170 0.000 0.000 0.262 70 I C 0.633 176.672 176.117 -0.130 0.000 1.131 70 I CA 0.287 61.462 61.300 -0.209 0.000 1.453 70 I CB 0.399 38.264 38.000 -0.226 0.000 1.161 70 I HN 0.552 nan 8.210 nan 0.000 0.444 71 D N -1.599 118.730 120.400 -0.119 0.000 2.759 71 D HA 0.236 4.876 4.640 0.000 0.000 0.321 71 D C 0.422 176.783 176.300 0.102 0.000 1.267 71 D CA -0.579 53.437 54.000 0.028 0.000 0.933 71 D CB 1.345 42.221 40.800 0.125 0.000 1.431 71 D HN -0.282 nan 8.370 nan 0.000 0.504 72 R N -0.671 119.963 120.500 0.223 0.000 2.189 72 R HA -0.083 4.257 4.340 0.000 0.000 0.223 72 R C 0.880 177.372 176.300 0.319 0.000 1.092 72 R CA 1.084 57.325 56.100 0.235 0.000 0.989 72 R CB -0.063 30.339 30.300 0.169 0.000 0.876 72 R HN 0.422 nan 8.270 nan 0.000 0.457 73 H N -2.028 117.103 119.070 0.102 0.000 2.581 73 H HA 0.343 4.899 4.556 0.000 0.000 0.275 73 H C -0.283 175.116 175.328 0.118 0.000 1.126 73 H CA -0.443 55.688 56.048 0.139 0.000 1.097 73 H CB -0.102 29.737 29.762 0.128 0.000 1.626 73 H HN 0.021 nan 8.280 nan 0.000 0.565 74 I N 0.704 121.163 120.570 -0.185 0.000 2.610 74 I HA 0.526 4.696 4.170 0.000 0.000 0.289 74 I C -0.390 175.505 176.117 -0.370 0.000 1.163 74 I CA -0.815 60.316 61.300 -0.281 0.000 1.044 74 I CB 2.492 40.231 38.000 -0.435 0.000 1.251 74 I HN 0.307 nan 8.210 nan 0.000 0.424 75 G N 3.737 112.302 108.800 -0.392 0.000 2.642 75 G HA2 0.759 4.719 3.960 0.000 0.000 0.293 75 G HA3 0.759 4.719 3.960 0.000 0.000 0.293 75 G C -1.432 173.279 174.900 -0.316 0.000 1.341 75 G CA -0.674 43.919 45.100 -0.845 0.000 0.916 75 G HN 0.860 nan 8.290 nan 0.000 0.474 76 C N -0.896 118.248 119.300 -0.260 0.000 3.173 76 C HA 0.964 5.424 4.460 0.000 0.000 0.310 76 C C -0.081 174.896 174.990 -0.021 0.000 1.306 76 C CA -0.239 58.731 59.018 -0.080 0.000 1.426 76 C CB 1.059 28.747 27.740 -0.086 0.000 1.800 76 C HN 1.673 nan 8.230 nan 0.000 0.470 77 A N 3.712 126.538 122.820 0.011 0.000 2.365 77 A HA 0.909 5.229 4.320 0.000 0.000 0.318 77 A C -0.409 177.180 177.584 0.008 0.000 1.091 77 A CA -0.571 51.475 52.037 0.016 0.000 0.763 77 A CB 1.199 20.211 19.000 0.020 0.000 1.248 77 A HN 1.588 nan 8.150 nan 0.000 0.442 78 M N 0.391 119.992 119.600 0.002 0.000 2.664 78 M HA 0.857 5.337 4.480 0.000 0.000 0.314 78 M C -0.540 175.763 176.300 0.006 0.000 1.200 78 M CA -0.544 54.757 55.300 0.001 0.000 0.916 78 M CB 2.109 34.700 32.600 -0.015 0.000 1.717 78 M HN 0.588 nan 8.290 nan 0.000 0.470 79 S N 0.289 115.998 115.700 0.014 0.000 2.566 79 S HA 0.849 5.319 4.470 0.000 0.000 0.273 79 S C -0.498 174.117 174.600 0.024 0.000 1.157 79 S CA 0.552 58.760 58.200 0.015 0.000 0.938 79 S CB 1.400 64.607 63.200 0.011 0.000 1.087 79 S HN 1.646 nan 8.310 nan 0.000 0.474 80 G N 2.893 111.705 108.800 0.020 0.000 2.297 80 G HA2 -0.020 3.940 3.960 0.000 0.000 0.209 80 G HA3 -0.020 3.940 3.960 0.000 0.000 0.209 80 G C -1.373 173.540 174.900 0.022 0.000 1.267 80 G CA -0.613 44.503 45.100 0.026 0.000 1.127 80 G HN 1.019 nan 8.290 nan 0.000 0.498 81 L N 2.409 123.649 121.223 0.028 0.000 2.536 81 L HA 0.218 4.558 4.340 0.000 0.000 0.282 81 L C 2.325 179.208 176.870 0.022 0.000 1.174 81 L CA 0.442 55.298 54.840 0.026 0.000 0.989 81 L CB -0.021 42.059 42.059 0.036 0.000 1.311 81 L HN 0.866 nan 8.230 nan 0.000 0.455 82 T N -1.757 112.804 114.554 0.012 0.000 2.929 82 T HA -0.187 4.163 4.350 0.000 0.000 0.271 82 T C 1.830 176.530 174.700 -0.000 0.000 1.085 82 T CA 0.915 63.016 62.100 0.001 0.000 1.125 82 T CB 0.065 68.933 68.868 -0.000 0.000 0.874 82 T HN 0.610 nan 8.240 nan 0.000 0.494 83 A N 2.132 124.958 122.820 0.011 0.000 1.969 83 A HA -0.069 4.251 4.320 0.000 0.000 0.218 83 A C 2.064 179.661 177.584 0.021 0.000 1.169 83 A CA 1.536 53.582 52.037 0.015 0.000 0.635 83 A CB -0.726 18.287 19.000 0.021 0.000 0.810 83 A HN 0.445 nan 8.150 nan 0.000 0.445 84 D N 0.128 120.550 120.400 0.036 0.000 2.218 84 D HA -0.015 4.625 4.640 0.000 0.000 0.204 84 D C 1.937 178.205 176.300 -0.053 0.000 0.976 84 D CA 1.258 55.302 54.000 0.073 0.000 0.853 84 D CB -0.222 40.669 40.800 0.152 0.000 0.939 84 D HN 0.454 nan 8.370 nan 0.000 0.481 85 A N 0.456 123.221 122.820 -0.091 0.000 2.167 85 A HA -0.076 4.244 4.320 0.000 0.000 0.214 85 A C 1.961 179.467 177.584 -0.129 0.000 1.151 85 A CA 0.432 52.370 52.037 -0.166 0.000 0.735 85 A CB -0.076 18.856 19.000 -0.112 0.000 0.802 85 A HN -0.035 nan 8.150 nan 0.000 0.467 86 R N 0.997 121.457 120.500 -0.066 0.000 2.080 86 R HA -0.141 4.199 4.340 0.000 0.000 0.236 86 R C 2.527 178.805 176.300 -0.038 0.000 1.137 86 R CA 1.971 58.048 56.100 -0.038 0.000 0.943 86 R CB -1.535 28.761 30.300 -0.007 0.000 0.846 86 R HN 0.699 nan 8.270 nan 0.000 0.431 87 S N 0.456 116.142 115.700 -0.024 0.000 2.402 87 S HA -0.096 4.374 4.470 0.000 0.000 0.229 87 S C 2.165 176.744 174.600 -0.034 0.000 1.021 87 S CA 1.097 59.303 58.200 0.010 0.000 0.974 87 S CB -0.273 62.979 63.200 0.086 0.000 0.800 87 S HN 0.197 nan 8.310 nan 0.000 0.484 88 M N 0.845 120.334 119.600 -0.185 0.000 2.117 88 M HA -0.015 4.465 4.480 0.000 0.000 0.262 88 M C 1.997 178.245 176.300 -0.087 0.000 1.065 88 M CA 1.328 56.486 55.300 -0.237 0.000 1.114 88 M CB -0.585 31.746 32.600 -0.448 0.000 1.361 88 M HN 0.284 nan 8.290 nan 0.000 0.408 89 I N 0.264 120.779 120.570 -0.091 0.000 2.202 89 I HA -0.224 3.946 4.170 0.000 0.000 0.242 89 I C 2.396 178.491 176.117 -0.037 0.000 1.091 89 I CA 1.557 62.815 61.300 -0.069 0.000 1.368 89 I CB -1.451 36.506 38.000 -0.071 0.000 1.058 89 I HN 0.298 nan 8.210 nan 0.000 0.410 90 E N 0.949 121.140 120.200 -0.014 0.000 2.058 90 E HA -0.308 4.042 4.350 0.000 0.000 0.194 90 E C 2.294 178.901 176.600 0.013 0.000 0.997 90 E CA 1.983 58.383 56.400 0.001 0.000 0.801 90 E CB -0.466 29.245 29.700 0.019 0.000 0.746 90 E HN 0.585 nan 8.360 nan 0.000 0.450 91 H N -0.443 118.603 119.070 -0.039 0.000 2.319 91 H HA -0.027 4.529 4.556 0.000 0.000 0.299 91 H C 1.815 177.116 175.328 -0.045 0.000 1.092 91 H CA 2.501 58.533 56.048 -0.028 0.000 1.302 91 H CB -0.494 29.258 29.762 -0.018 0.000 1.373 91 H HN 0.229 nan 8.280 nan 0.000 0.497 92 A N 0.885 123.696 122.820 -0.015 0.000 1.883 92 A HA -0.204 4.116 4.320 0.000 0.000 0.217 92 A C 2.462 179.964 177.584 -0.136 0.000 1.186 92 A CA 1.851 53.835 52.037 -0.088 0.000 0.624 92 A CB -0.567 18.396 19.000 -0.062 0.000 0.822 92 A HN 0.528 nan 8.150 nan 0.000 0.444 93 R N -1.173 119.263 120.500 -0.107 0.000 2.081 93 R HA -0.076 4.264 4.340 0.000 0.000 0.235 93 R C 2.291 178.531 176.300 -0.101 0.000 1.131 93 R CA 1.783 57.828 56.100 -0.092 0.000 0.960 93 R CB -0.719 29.540 30.300 -0.069 0.000 0.856 93 R HN 0.522 nan 8.270 nan 0.000 0.436 94 T N 0.800 115.279 114.554 -0.124 0.000 2.788 94 T HA -0.127 4.223 4.350 0.000 0.000 0.268 94 T C 1.890 176.492 174.700 -0.164 0.000 1.044 94 T CA 1.351 63.371 62.100 -0.133 0.000 1.139 94 T CB -0.185 68.606 68.868 -0.129 0.000 0.867 94 T HN 0.379 nan 8.240 nan 0.000 0.454 95 A N 1.454 124.133 122.820 -0.235 0.000 1.877 95 A HA 0.180 4.500 4.320 0.000 0.000 0.216 95 A C 2.654 180.192 177.584 -0.076 0.000 1.186 95 A CA 1.785 53.708 52.037 -0.190 0.000 0.620 95 A CB -1.134 17.707 19.000 -0.266 0.000 0.822 95 A HN 0.497 nan 8.150 nan 0.000 0.443 96 A N -0.606 122.168 122.820 -0.076 0.000 1.877 96 A HA -0.011 4.309 4.320 0.000 0.000 0.216 96 A C 2.251 179.849 177.584 0.023 0.000 1.186 96 A CA 1.866 53.897 52.037 -0.010 0.000 0.620 96 A CB -0.973 18.019 19.000 -0.013 0.000 0.822 96 A HN 0.387 nan 8.150 nan 0.000 0.443 97 V N -0.573 119.324 119.914 -0.028 0.000 2.307 97 V HA -0.211 3.909 4.120 0.000 0.000 0.245 97 V C 2.750 178.785 176.094 -0.098 0.000 1.045 97 V CA 2.464 64.737 62.300 -0.045 0.000 1.024 97 V CB -1.171 30.615 31.823 -0.062 0.000 0.651 97 V HN 0.594 nan 8.190 nan 0.000 0.449 98 T N -1.249 113.214 114.554 -0.152 0.000 2.746 98 T HA -0.262 4.088 4.350 0.000 0.000 0.267 98 T C 1.860 176.379 174.700 -0.303 0.000 1.039 98 T CA 2.111 64.008 62.100 -0.339 0.000 1.142 98 T CB -0.358 68.329 68.868 -0.300 0.000 0.866 98 T HN 0.711 nan 8.240 nan 0.000 0.444 99 H N 1.291 120.302 119.070 -0.097 0.000 2.387 99 H HA 0.002 4.559 4.556 0.000 0.000 0.299 99 H C 2.404 177.807 175.328 0.124 0.000 1.090 99 H CA 1.588 57.693 56.048 0.095 0.000 1.332 99 H CB -0.120 29.676 29.762 0.057 0.000 1.386 99 H HN 0.199 nan 8.280 nan 0.000 0.516 100 N N 0.091 118.856 118.700 0.108 0.000 2.142 100 N HA -0.140 4.600 4.740 0.000 0.000 0.186 100 N C 2.015 177.513 175.510 -0.020 0.000 1.023 100 N CA 1.091 54.183 53.050 0.070 0.000 0.852 100 N CB -0.126 38.388 38.487 0.045 0.000 0.998 100 N HN 0.398 nan 8.380 nan 0.000 0.424 101 L N 0.629 121.780 121.223 -0.120 0.000 2.083 101 L HA -0.120 4.220 4.340 0.000 0.000 0.209 101 L C 1.614 178.446 176.870 -0.063 0.000 1.083 101 L CA 1.603 56.355 54.840 -0.145 0.000 0.752 101 L CB -0.824 41.066 42.059 -0.283 0.000 0.899 101 L HN 0.158 nan 8.230 nan 0.000 0.433 102 Y N -2.156 118.055 120.300 -0.149 0.000 2.420 102 Y HA 0.013 4.563 4.550 0.000 0.000 0.292 102 Y C 1.375 176.892 175.900 -0.639 0.000 1.119 102 Y CA 0.403 58.282 58.100 -0.367 0.000 1.229 102 Y CB -0.526 37.695 38.460 -0.399 0.000 1.026 102 Y HN 0.220 nan 8.280 nan 0.000 0.554 103 Y N -0.968 119.268 120.300 -0.107 0.000 2.527 103 Y HA 0.217 4.767 4.550 0.000 0.000 0.247 103 Y C 0.325 176.194 175.900 -0.053 0.000 1.138 103 Y CA -0.643 57.378 58.100 -0.131 0.000 1.228 103 Y CB 0.427 38.699 38.460 -0.313 0.000 1.252 103 Y HN -0.062 nan 8.280 nan 0.000 0.531 104 D N 2.314 122.753 120.400 0.066 0.000 2.689 104 D HA -0.221 4.419 4.640 0.000 0.000 0.237 104 D C -0.280 176.070 176.300 0.082 0.000 1.148 104 D CA 1.703 55.735 54.000 0.054 0.000 0.656 104 D CB -0.693 40.127 40.800 0.033 0.000 1.050 104 D HN 0.739 nan 8.370 nan 0.000 0.426 105 E N -1.544 118.728 120.200 0.121 0.000 2.422 105 E HA 0.451 4.801 4.350 0.000 0.000 0.280 105 E C -1.381 175.312 176.600 0.155 0.000 1.091 105 E CA -1.130 55.342 56.400 0.120 0.000 0.849 105 E CB 0.555 30.344 29.700 0.147 0.000 1.353 105 E HN -0.123 nan 8.360 nan 0.000 0.449 106 D N 0.889 121.312 120.400 0.037 0.000 2.339 106 D HA 0.267 4.907 4.640 0.000 0.000 0.245 106 D C -0.285 176.016 176.300 0.002 0.000 1.115 106 D CA -0.208 53.766 54.000 -0.044 0.000 0.917 106 D CB 0.991 41.586 40.800 -0.341 0.000 1.192 106 D HN 0.445 nan 8.370 nan 0.000 0.428 107 I N 1.229 121.800 120.570 0.001 0.000 2.519 107 I HA 0.058 4.228 4.170 0.000 0.000 0.287 107 I C 0.299 176.354 176.117 -0.103 0.000 1.047 107 I CA -0.408 60.716 61.300 -0.293 0.000 1.381 107 I CB 0.344 38.202 38.000 -0.236 0.000 1.417 107 I HN 0.167 nan 8.210 nan 0.000 0.540 108 N N 4.472 123.036 118.700 -0.227 0.000 2.518 108 N HA 0.036 4.776 4.740 0.000 0.000 0.266 108 N C 1.095 176.515 175.510 -0.149 0.000 1.196 108 N CA -0.489 52.483 53.050 -0.131 0.000 0.947 108 N CB 1.553 39.954 38.487 -0.143 0.000 1.098 108 N HN 0.475 nan 8.380 nan 0.000 0.450 109 V N 1.947 121.803 119.914 -0.098 0.000 2.324 109 V HA -0.258 3.862 4.120 0.000 0.000 0.250 109 V C 2.239 178.145 176.094 -0.312 0.000 1.060 109 V CA 1.678 63.901 62.300 -0.129 0.000 1.042 109 V CB -0.551 31.307 31.823 0.059 0.000 0.650 109 V HN 0.783 nan 8.190 nan 0.000 0.450 110 E N 0.076 120.100 120.200 -0.294 0.000 2.077 110 E HA -0.201 4.149 4.350 0.000 0.000 0.193 110 E C 2.426 178.686 176.600 -0.566 0.000 0.989 110 E CA 1.625 57.646 56.400 -0.632 0.000 0.800 110 E CB -0.068 29.511 29.700 -0.202 0.000 0.746 110 E HN 0.604 nan 8.360 nan 0.000 0.452 111 S N 1.391 116.893 115.700 -0.330 0.000 2.359 111 S HA -0.155 4.315 4.470 0.000 0.000 0.224 111 S C 1.858 176.282 174.600 -0.294 0.000 1.035 111 S CA 0.878 58.918 58.200 -0.267 0.000 1.018 111 S CB -0.395 62.667 63.200 -0.231 0.000 0.876 111 S HN 0.342 nan 8.310 nan 0.000 0.448 112 L N 1.857 122.898 121.223 -0.304 0.000 2.043 112 L HA -0.159 4.181 4.340 0.000 0.000 0.212 112 L C 2.050 178.728 176.870 -0.321 0.000 1.075 112 L CA 2.061 56.744 54.840 -0.262 0.000 0.752 112 L CB -1.919 39.990 42.059 -0.249 0.000 0.891 112 L HN 0.318 nan 8.230 nan 0.000 0.432 113 T N -0.329 113.900 114.554 -0.541 0.000 2.708 113 T HA -0.225 4.125 4.350 0.000 0.000 0.266 113 T C 1.730 176.030 174.700 -0.665 0.000 1.037 113 T CA 1.634 63.301 62.100 -0.721 0.000 1.146 113 T CB -0.137 67.929 68.868 -1.337 0.000 0.865 113 T HN 0.306 nan 8.240 nan 0.000 0.435 114 Q N 1.369 120.773 119.800 -0.661 0.000 2.096 114 Q HA -0.089 4.251 4.340 0.000 0.000 0.204 114 Q C 2.453 178.400 176.000 -0.088 0.000 0.982 114 Q CA 2.028 57.676 55.803 -0.258 0.000 0.850 114 Q CB -0.891 27.784 28.738 -0.105 0.000 0.901 114 Q HN 0.444 nan 8.270 nan 0.000 0.422 115 S N -1.423 114.227 115.700 -0.083 0.000 2.359 115 S HA -0.128 4.342 4.470 0.000 0.000 0.224 115 S C 1.843 176.513 174.600 0.116 0.000 1.035 115 S CA 1.476 59.718 58.200 0.071 0.000 1.018 115 S CB -0.404 62.840 63.200 0.074 0.000 0.876 115 S HN 0.302 nan 8.310 nan 0.000 0.448 116 V N 0.901 120.830 119.914 0.024 0.000 2.358 116 V HA -0.166 3.954 4.120 0.000 0.000 0.246 116 V C 2.652 178.726 176.094 -0.034 0.000 1.047 116 V CA 1.755 64.046 62.300 -0.014 0.000 1.035 116 V CB -1.003 30.784 31.823 -0.059 0.000 0.658 116 V HN 0.667 nan 8.190 nan 0.000 0.452 117 C N 0.200 119.492 119.300 -0.013 0.000 2.419 117 C HA -0.124 4.336 4.460 0.000 0.000 0.281 117 C C 2.359 177.392 174.990 0.072 0.000 1.336 117 C CA 0.654 59.714 59.018 0.070 0.000 1.770 117 C CB -1.134 26.709 27.740 0.172 0.000 1.929 117 C HN 0.584 nan 8.230 nan 0.000 0.509 118 D N 0.783 121.204 120.400 0.036 0.000 2.264 118 D HA -0.034 4.606 4.640 0.000 0.000 0.208 118 D C 1.980 178.284 176.300 0.006 0.000 0.966 118 D CA 0.852 54.867 54.000 0.025 0.000 0.864 118 D CB -0.213 40.604 40.800 0.028 0.000 0.933 118 D HN 0.488 nan 8.370 nan 0.000 0.499 119 L N 0.156 121.371 121.223 -0.013 0.000 2.209 119 L HA 0.046 4.386 4.340 0.000 0.000 0.207 119 L C 2.516 179.482 176.870 0.159 0.000 1.094 119 L CA 0.528 55.387 54.840 0.032 0.000 0.790 119 L CB -0.517 41.554 42.059 0.021 0.000 0.932 119 L HN -0.061 nan 8.230 nan 0.000 0.447 120 A N 1.123 124.081 122.820 0.231 0.000 1.882 120 A HA -0.254 4.066 4.320 0.000 0.000 0.220 120 A C 2.077 179.815 177.584 0.257 0.000 1.253 120 A CA 1.935 54.131 52.037 0.265 0.000 0.664 120 A CB -0.997 18.139 19.000 0.226 0.000 0.838 120 A HN 0.414 nan 8.150 nan 0.000 0.460 121 L N -0.756 120.564 121.223 0.161 0.000 2.627 121 L HA 0.038 4.378 4.340 0.000 0.000 0.233 121 L C 1.045 177.748 176.870 -0.279 0.000 1.144 121 L CA -0.080 54.764 54.840 0.006 0.000 0.892 121 L CB -0.242 41.757 42.059 -0.101 0.000 1.039 121 L HN 0.295 nan 8.230 nan 0.000 0.442 122 R N 1.184 121.649 120.500 -0.057 0.000 4.902 122 R HA 0.126 4.466 4.340 0.000 0.000 0.201 122 R C -0.575 175.691 176.300 -0.058 0.000 2.020 122 R CA 0.033 56.073 56.100 -0.099 0.000 1.674 122 R CB -0.539 29.740 30.300 -0.035 0.000 1.349 122 R HN 0.149 nan 8.270 nan 0.000 0.813 126 R N 1.720 122.189 120.500 -0.051 0.000 2.435 126 R HA 0.140 4.480 4.340 0.000 0.000 0.325 126 R C -0.459 175.816 176.300 -0.041 0.000 1.149 126 R CA -0.295 55.768 56.100 -0.063 0.000 0.995 126 R CB -0.087 30.138 30.300 -0.126 0.000 1.008 126 R HN 0.063 nan 8.270 nan 0.000 0.470 127 L N 5.191 126.402 121.223 -0.019 0.000 2.276 127 L HA 0.506 4.846 4.340 0.000 0.000 0.286 127 L C -0.695 176.174 176.870 -0.002 0.000 1.024 127 L CA -0.537 54.299 54.840 -0.007 0.000 0.826 127 L CB 0.927 42.986 42.059 -0.000 0.000 1.211 127 L HN 0.848 nan 8.230 nan 0.000 0.422 128 M N 3.233 122.835 119.600 0.003 0.000 2.439 128 M HA 0.038 4.518 4.480 0.000 0.000 0.209 128 M C 0.208 176.519 176.300 0.018 0.000 0.906 128 M CA 0.183 55.476 55.300 -0.011 0.000 0.767 128 M CB 1.226 33.794 32.600 -0.053 0.000 2.350 128 M HN 0.619 nan 8.290 nan 0.000 0.455 129 S N 3.862 119.562 115.700 -0.001 0.000 2.442 129 S HA 0.019 4.489 4.470 0.000 0.000 0.236 129 S C 0.547 175.148 174.600 0.001 0.000 1.007 129 S CA 1.012 59.219 58.200 0.012 0.000 0.965 129 S CB -0.131 63.068 63.200 -0.001 0.000 0.773 129 S HN 0.804 nan 8.310 nan 0.000 0.504 130 R N -0.600 119.845 120.500 -0.091 0.000 2.781 130 R HA 0.704 5.044 4.340 0.000 0.000 0.269 130 R C -3.654 172.318 176.300 -0.545 0.000 1.025 130 R CA -2.279 53.668 56.100 -0.256 0.000 0.914 130 R CB 0.113 30.306 30.300 -0.179 0.000 1.236 130 R HN -0.029 nan 8.270 nan 0.000 0.465 131 P HA 0.159 nan 4.420 nan 0.000 0.275 131 P C -0.915 176.090 177.300 -0.491 0.000 1.266 131 P CA -0.349 62.162 63.100 -0.980 0.000 0.793 131 P CB 0.309 31.411 31.700 -0.997 0.000 1.074 132 F N -0.645 119.198 119.950 -0.180 0.000 2.418 132 F HA 0.370 4.897 4.527 -0.000 0.000 0.341 132 F C 1.780 177.533 175.800 -0.079 0.000 1.120 132 F CA 0.011 57.956 58.000 -0.092 0.000 1.232 132 F CB 0.378 39.348 39.000 -0.050 0.000 1.175 132 F HN 0.282 nan 8.300 nan 0.000 0.569 133 G N 1.876 110.771 108.800 0.159 0.000 4.125 133 G HA2 0.411 4.371 3.960 0.000 0.000 0.301 133 G HA3 0.411 4.371 3.960 0.000 0.000 0.301 133 G C -1.218 173.729 174.900 0.078 0.000 1.273 133 G CA -0.097 45.052 45.100 0.083 0.000 1.095 133 G HN 0.488 nan 8.290 nan 0.000 0.582 134 V N -0.323 119.644 119.914 0.088 0.000 2.932 134 V HA 0.825 4.945 4.120 0.000 0.000 0.307 134 V C -0.825 175.298 176.094 0.048 0.000 1.147 134 V CA -0.485 61.845 62.300 0.049 0.000 0.951 134 V CB 1.891 33.720 31.823 0.009 0.000 1.031 134 V HN 0.523 nan 8.190 nan 0.000 0.426 135 A N 6.244 129.104 122.820 0.066 0.000 2.281 135 A HA 0.993 5.313 4.320 0.000 0.000 0.329 135 A C -1.166 176.470 177.584 0.087 0.000 1.122 135 A CA -0.717 51.380 52.037 0.100 0.000 0.850 135 A CB 1.293 20.422 19.000 0.215 0.000 1.207 135 A HN 0.948 nan 8.150 nan 0.000 0.495 136 L N 0.225 121.519 121.223 0.118 0.000 2.409 136 L HA 0.485 4.825 4.340 0.000 0.000 0.262 136 L C -1.202 175.770 176.870 0.169 0.000 0.992 136 L CA -0.384 54.510 54.840 0.089 0.000 0.817 136 L CB 2.044 44.111 42.059 0.014 0.000 1.350 136 L HN 0.553 nan 8.230 nan 0.000 0.411 137 L N 3.889 125.178 121.223 0.109 0.000 2.294 137 L HA 0.523 4.863 4.340 0.000 0.000 0.283 137 L C -0.630 176.296 176.870 0.092 0.000 1.015 137 L CA -0.267 54.644 54.840 0.118 0.000 0.831 137 L CB 1.548 43.635 42.059 0.046 0.000 1.217 137 L HN 0.450 nan 8.230 nan 0.000 0.420 138 I N 3.420 124.072 120.570 0.136 0.000 2.312 138 I HA 0.503 4.673 4.170 0.000 0.000 0.290 138 I C 0.259 176.467 176.117 0.152 0.000 1.008 138 I CA -0.150 61.206 61.300 0.093 0.000 1.226 138 I CB 1.573 39.602 38.000 0.048 0.000 1.371 138 I HN 0.592 nan 8.210 nan 0.000 0.468 139 A N 4.900 127.778 122.820 0.098 0.000 2.342 139 A HA 0.978 5.298 4.320 0.000 0.000 0.323 139 A C -0.090 177.569 177.584 0.126 0.000 1.125 139 A CA -0.355 51.763 52.037 0.135 0.000 0.785 139 A CB 1.580 20.664 19.000 0.141 0.000 1.221 139 A HN 0.845 nan 8.150 nan 0.000 0.463 140 G N 0.289 109.192 108.800 0.172 0.000 2.489 140 G HA2 0.536 4.496 3.960 0.000 0.000 0.305 140 G HA3 0.536 4.496 3.960 0.000 0.000 0.305 140 G C -1.765 173.284 174.900 0.248 0.000 1.311 140 G CA -0.411 44.783 45.100 0.156 0.000 0.813 140 G HN 1.199 nan 8.290 nan 0.000 0.480 141 H N 0.196 119.319 119.070 0.088 0.000 2.894 141 H HA 0.629 5.185 4.556 -0.000 0.000 0.367 141 H C -1.769 173.611 175.328 0.087 0.000 1.144 141 H CA -0.094 55.955 56.048 0.002 0.000 1.180 141 H CB 2.592 32.240 29.762 -0.191 0.000 1.758 141 H HN 0.807 nan 8.280 nan 0.000 0.541 142 D N 1.715 121.698 120.400 -0.695 0.000 2.602 142 D HA 0.410 5.050 4.640 0.000 0.000 0.236 142 D C 0.421 176.371 176.300 -0.583 0.000 1.209 142 D CA -0.348 53.413 54.000 -0.398 0.000 0.831 142 D CB 1.123 41.859 40.800 -0.106 0.000 1.478 142 D HN 0.433 nan 8.370 nan 0.000 0.438 143 A N 0.495 123.157 122.820 -0.264 0.000 2.070 143 A HA -0.150 4.170 4.320 0.000 0.000 0.220 143 A C 1.281 178.792 177.584 -0.123 0.000 1.159 143 A CA 1.271 53.217 52.037 -0.152 0.000 0.656 143 A CB -0.624 18.345 19.000 -0.051 0.000 0.800 143 A HN 0.654 nan 8.150 nan 0.000 0.453 144 D N -0.713 119.614 120.400 -0.121 0.000 2.363 144 D HA 0.120 4.760 4.640 0.000 0.000 0.220 144 D C 1.090 177.354 176.300 -0.060 0.000 0.994 144 D CA 1.051 55.010 54.000 -0.069 0.000 0.890 144 D CB 0.353 41.123 40.800 -0.051 0.000 0.906 144 D HN 0.491 nan 8.370 nan 0.000 0.530 145 G N -0.564 108.103 108.800 -0.221 0.000 3.137 145 G HA2 0.274 4.234 3.960 0.000 0.000 0.196 145 G HA3 0.274 4.234 3.960 0.000 0.000 0.196 145 G C -1.245 173.542 174.900 -0.188 0.000 1.135 145 G CA -0.666 44.247 45.100 -0.313 0.000 0.803 145 G HN -0.056 nan 8.290 nan 0.000 0.619 146 Y N 1.578 122.030 120.300 0.253 0.000 2.544 146 Y HA 0.440 4.990 4.550 0.000 0.000 0.330 146 Y C 0.916 176.874 175.900 0.096 0.000 1.136 146 Y CA 0.525 58.750 58.100 0.208 0.000 1.417 146 Y CB 0.477 39.053 38.460 0.193 0.000 1.229 146 Y HN 0.227 nan 8.280 nan 0.000 0.532 147 Q N 2.322 122.253 119.800 0.218 0.000 2.421 147 Q HA 0.672 5.012 4.340 0.000 0.000 0.280 147 Q C -1.867 174.138 176.000 0.009 0.000 1.085 147 Q CA -1.257 54.571 55.803 0.041 0.000 0.807 147 Q CB 3.021 31.792 28.738 0.054 0.000 1.405 147 Q HN 0.548 nan 8.270 nan 0.000 0.419 148 L N 1.555 122.658 121.223 -0.199 0.000 2.409 148 L HA 0.660 5.000 4.340 0.000 0.000 0.272 148 L C -2.028 174.682 176.870 -0.267 0.000 0.980 148 L CA -0.151 54.633 54.840 -0.093 0.000 0.826 148 L CB 1.232 43.277 42.059 -0.024 0.000 1.268 148 L HN 0.540 nan 8.230 nan 0.000 0.407 149 F N 3.160 123.200 119.950 0.151 0.000 2.563 149 F HA 0.465 4.992 4.527 0.000 0.000 0.316 149 F C -0.296 175.679 175.800 0.291 0.000 1.076 149 F CA -0.516 57.619 58.000 0.225 0.000 0.921 149 F CB 1.753 40.801 39.000 0.080 0.000 1.209 149 F HN 0.495 nan 8.300 nan 0.000 0.462 150 H N 1.791 121.163 119.070 0.503 0.000 2.638 150 H HA 0.758 5.314 4.556 0.000 0.000 0.317 150 H C -1.492 174.065 175.328 0.382 0.000 1.006 150 H CA -0.801 55.459 56.048 0.352 0.000 1.222 150 H CB 1.109 31.078 29.762 0.345 0.000 1.419 150 H HN 0.793 nan 8.280 nan 0.000 0.489 151 A N 5.507 128.403 122.820 0.127 0.000 2.303 151 A HA 0.364 4.684 4.320 0.000 0.000 0.320 151 A C -0.461 177.074 177.584 -0.081 0.000 1.192 151 A CA -0.741 51.325 52.037 0.048 0.000 0.821 151 A CB 0.984 20.013 19.000 0.048 0.000 1.188 151 A HN 0.859 nan 8.150 nan 0.000 0.492 152 E N 2.585 122.735 120.200 -0.082 0.000 2.264 152 E HA 0.336 4.686 4.350 0.000 0.000 0.260 152 E C -2.044 174.592 176.600 0.060 0.000 0.961 152 E CA -1.956 54.419 56.400 -0.043 0.000 0.834 152 E CB 1.085 30.743 29.700 -0.071 0.000 1.230 152 E HN 0.331 nan 8.360 nan 0.000 0.412 153 P HA -0.117 nan 4.420 nan 0.000 0.231 153 P C 0.941 178.304 177.300 0.105 0.000 1.158 153 P CA 0.909 64.084 63.100 0.125 0.000 0.763 153 P CB 0.099 31.845 31.700 0.077 0.000 0.805 154 S N -2.001 113.750 115.700 0.086 0.000 2.522 154 S HA 0.176 4.646 4.470 0.000 0.000 0.227 154 S C 1.821 176.479 174.600 0.097 0.000 0.986 154 S CA 0.675 58.927 58.200 0.087 0.000 0.929 154 S CB -1.139 62.100 63.200 0.065 0.000 0.769 154 S HN 0.271 nan 8.310 nan 0.000 0.529 155 G N 1.104 109.968 108.800 0.107 0.000 2.175 155 G HA2 -0.250 3.710 3.960 0.000 0.000 0.244 155 G HA3 -0.250 3.710 3.960 0.000 0.000 0.244 155 G C 0.262 175.216 174.900 0.091 0.000 0.982 155 G CA 0.365 45.529 45.100 0.107 0.000 0.641 155 G HN 1.224 nan 8.290 nan 0.000 0.527 156 T N -0.810 113.777 114.554 0.055 0.000 2.934 156 T HA 0.809 5.159 4.350 0.000 0.000 0.283 156 T C -0.280 174.458 174.700 0.062 0.000 1.005 156 T CA -0.113 61.968 62.100 -0.031 0.000 1.041 156 T CB 2.045 70.866 68.868 -0.079 0.000 1.042 156 T HN 1.585 nan 8.240 nan 0.000 0.505 157 F N -0.631 119.267 119.950 -0.086 0.000 2.619 157 F HA 0.786 5.313 4.527 -0.000 0.000 0.308 157 F C -2.131 173.662 175.800 -0.013 0.000 1.097 157 F CA -1.844 56.163 58.000 0.012 0.000 0.953 157 F CB 1.038 40.049 39.000 0.018 0.000 1.287 157 F HN 0.604 nan 8.300 nan 0.000 0.446 158 Y N 1.255 121.794 120.300 0.397 0.000 2.536 158 Y HA 0.608 5.158 4.550 0.000 0.000 0.347 158 Y C -0.236 175.848 175.900 0.306 0.000 1.000 158 Y CA -1.038 57.181 58.100 0.198 0.000 1.051 158 Y CB 2.110 40.565 38.460 -0.008 0.000 1.259 158 Y HN 0.805 nan 8.280 nan 0.000 0.468 159 R N 1.822 122.421 120.500 0.166 0.000 2.368 159 R HA 0.498 4.838 4.340 0.000 0.000 0.302 159 R C -1.926 174.187 176.300 -0.313 0.000 1.002 159 R CA -0.298 55.677 56.100 -0.208 0.000 0.929 159 R CB 0.656 30.782 30.300 -0.290 0.000 1.073 159 R HN 0.744 nan 8.270 nan 0.000 0.464 160 Y N 1.203 121.382 120.300 -0.202 0.000 2.576 160 Y HA 0.250 4.800 4.550 0.000 0.000 0.346 160 Y C 0.651 176.362 175.900 -0.315 0.000 1.018 160 Y CA -0.691 57.280 58.100 -0.215 0.000 1.050 160 Y CB 2.468 40.829 38.460 -0.164 0.000 1.280 160 Y HN 0.668 nan 8.280 nan 0.000 0.474 161 N N 0.666 119.177 118.700 -0.316 0.000 2.395 161 N HA 0.366 5.106 4.740 0.000 0.000 0.175 161 N C -0.589 174.547 175.510 -0.622 0.000 1.029 161 N CA 0.481 53.125 53.050 -0.677 0.000 0.897 161 N CB 0.482 37.982 38.487 -1.644 0.000 0.991 161 N HN 0.547 nan 8.380 nan 0.000 0.441 162 A N 0.534 123.093 122.820 -0.434 0.000 2.589 162 A HA 0.686 5.006 4.320 0.000 0.000 0.296 162 A C -1.533 175.907 177.584 -0.239 0.000 1.062 162 A CA -0.501 51.377 52.037 -0.265 0.000 0.686 162 A CB 1.809 20.661 19.000 -0.247 0.000 1.282 162 A HN 0.001 nan 8.150 nan 0.000 0.404 163 K N 0.258 120.493 120.400 -0.276 0.000 2.572 163 K HA 0.764 5.084 4.320 0.000 0.000 0.263 163 K C -1.470 174.925 176.600 -0.342 0.000 0.932 163 K CA 0.507 56.504 56.287 -0.484 0.000 0.838 163 K CB 1.993 33.991 32.500 -0.836 0.000 1.366 163 K HN 1.844 nan 8.250 nan 0.000 0.425 164 A N 4.363 126.977 122.820 -0.343 0.000 2.374 164 A HA 0.831 5.151 4.320 0.000 0.000 0.305 164 A C -0.918 176.509 177.584 -0.262 0.000 1.053 164 A CA -0.762 51.135 52.037 -0.234 0.000 0.726 164 A CB 0.334 19.244 19.000 -0.149 0.000 1.229 164 A HN 0.777 nan 8.150 nan 0.000 0.431 165 I N -0.673 119.773 120.570 -0.205 0.000 2.934 165 I HA 0.985 5.155 4.170 0.000 0.000 0.306 165 I C 0.215 176.285 176.117 -0.078 0.000 1.110 165 I CA -0.407 60.796 61.300 -0.162 0.000 1.019 165 I CB 2.314 40.215 38.000 -0.165 0.000 1.227 165 I HN 1.705 nan 8.210 nan 0.000 0.434 166 G N 2.784 111.559 108.800 -0.041 0.000 2.462 166 G HA2 -0.104 3.856 3.960 0.000 0.000 0.685 166 G HA3 -0.104 3.856 3.960 0.000 0.000 0.685 166 G C 0.295 175.183 174.900 -0.019 0.000 1.295 166 G CA -0.091 44.996 45.100 -0.021 0.000 0.941 166 G HN 1.429 nan 8.290 nan 0.000 0.554 167 S N -1.163 114.530 115.700 -0.011 0.000 2.389 167 S HA -0.075 4.395 4.470 0.000 0.000 0.231 167 S C 2.355 176.946 174.600 -0.015 0.000 1.052 167 S CA 2.478 60.672 58.200 -0.009 0.000 1.053 167 S CB -0.547 62.649 63.200 -0.006 0.000 0.886 167 S HN 2.242 nan 8.310 nan 0.000 0.456 168 G N 1.015 109.803 108.800 -0.021 0.000 3.042 168 G HA2 0.195 4.155 3.960 0.000 0.000 0.212 168 G HA3 0.195 4.155 3.960 0.000 0.000 0.212 168 G C 1.397 176.277 174.900 -0.034 0.000 1.166 168 G CA 0.565 45.651 45.100 -0.024 0.000 0.767 168 G HN 0.702 nan 8.290 nan 0.000 0.546 169 S N 2.536 118.209 115.700 -0.045 0.000 2.401 169 S HA -0.343 4.127 4.470 0.000 0.000 0.236 169 S C 2.173 176.738 174.600 -0.059 0.000 1.058 169 S CA 2.045 60.205 58.200 -0.067 0.000 1.151 169 S CB -0.671 62.480 63.200 -0.081 0.000 1.049 169 S HN 0.539 nan 8.310 nan 0.000 0.432 170 E N 2.715 122.891 120.200 -0.041 0.000 2.086 170 E HA -0.168 4.182 4.350 0.000 0.000 0.200 170 E C 2.205 178.789 176.600 -0.027 0.000 1.012 170 E CA 1.888 58.270 56.400 -0.031 0.000 0.812 170 E CB -1.666 28.024 29.700 -0.016 0.000 0.743 170 E HN 0.635 nan 8.360 nan 0.000 0.453 171 G N 1.244 110.030 108.800 -0.022 0.000 2.404 171 G HA2 -0.087 3.873 3.960 0.000 0.000 0.215 171 G HA3 -0.087 3.873 3.960 0.000 0.000 0.215 171 G C 1.883 176.771 174.900 -0.020 0.000 1.174 171 G CA 1.781 46.871 45.100 -0.017 0.000 0.780 171 G HN 0.546 nan 8.290 nan 0.000 0.537 172 A N 0.059 122.861 122.820 -0.030 0.000 1.978 172 A HA -0.101 4.219 4.320 0.000 0.000 0.220 172 A C 2.304 179.864 177.584 -0.040 0.000 1.170 172 A CA 2.297 54.313 52.037 -0.034 0.000 0.636 172 A CB -0.384 18.589 19.000 -0.046 0.000 0.810 172 A HN 0.407 nan 8.150 nan 0.000 0.448 173 Q N -0.268 119.499 119.800 -0.055 0.000 2.079 173 Q HA 0.035 4.375 4.340 0.000 0.000 0.200 173 Q C 2.111 178.095 176.000 -0.027 0.000 0.974 173 Q CA 1.946 57.711 55.803 -0.064 0.000 0.840 173 Q CB -0.632 28.055 28.738 -0.084 0.000 0.898 173 Q HN 0.554 nan 8.270 nan 0.000 0.430 174 A N 0.091 122.901 122.820 -0.017 0.000 1.908 174 A HA -0.244 4.076 4.320 0.000 0.000 0.218 174 A C 2.019 179.610 177.584 0.011 0.000 1.181 174 A CA 1.854 53.890 52.037 -0.001 0.000 0.627 174 A CB -0.772 18.227 19.000 -0.001 0.000 0.818 174 A HN 0.496 nan 8.150 nan 0.000 0.445 175 E N 0.230 120.434 120.200 0.007 0.000 2.012 175 E HA -0.188 4.162 4.350 0.000 0.000 0.197 175 E C 1.836 178.459 176.600 0.038 0.000 1.007 175 E CA 1.712 58.122 56.400 0.017 0.000 0.816 175 E CB -0.499 29.206 29.700 0.009 0.000 0.762 175 E HN 0.544 nan 8.360 nan 0.000 0.451 176 L N 0.225 121.469 121.223 0.036 0.000 2.089 176 L HA -0.229 4.111 4.340 0.000 0.000 0.213 176 L C 2.527 179.465 176.870 0.114 0.000 1.079 176 L CA 0.648 55.534 54.840 0.075 0.000 0.758 176 L CB -0.583 41.490 42.059 0.023 0.000 0.891 176 L HN 0.333 nan 8.230 nan 0.000 0.433 177 L N 0.079 121.342 121.223 0.068 0.000 2.081 177 L HA -0.254 4.086 4.340 0.000 0.000 0.212 177 L C 2.272 179.209 176.870 0.112 0.000 1.080 177 L CA 1.946 56.834 54.840 0.080 0.000 0.754 177 L CB -1.100 40.986 42.059 0.044 0.000 0.893 177 L HN 0.496 nan 8.230 nan 0.000 0.433 178 N N -0.931 117.823 118.700 0.089 0.000 2.322 178 N HA -0.085 4.655 4.740 0.000 0.000 0.186 178 N C 1.565 177.125 175.510 0.083 0.000 1.037 178 N CA 0.519 53.614 53.050 0.076 0.000 0.869 178 N CB -0.167 38.347 38.487 0.044 0.000 1.036 178 N HN 0.235 nan 8.380 nan 0.000 0.439 179 E N 0.638 120.888 120.200 0.082 0.000 2.097 179 E HA -0.175 4.175 4.350 0.000 0.000 0.196 179 E C 0.759 177.404 176.600 0.075 0.000 1.000 179 E CA 0.657 57.096 56.400 0.066 0.000 0.804 179 E CB -0.276 29.465 29.700 0.068 0.000 0.740 179 E HN 0.379 nan 8.360 nan 0.000 0.454 185 T N -1.368 113.141 114.554 -0.074 0.000 2.944 185 T HA 0.415 4.765 4.350 0.000 0.000 0.284 185 T C 0.705 175.380 174.700 -0.041 0.000 1.010 185 T CA -0.632 61.436 62.100 -0.053 0.000 1.025 185 T CB 1.594 70.436 68.868 -0.043 0.000 1.079 185 T HN 0.494 nan 8.240 nan 0.000 0.516 186 L N 1.105 122.303 121.223 -0.042 0.000 2.012 186 L HA 0.009 4.349 4.340 0.000 0.000 0.210 186 L C 2.649 179.520 176.870 0.001 0.000 1.073 186 L CA 1.865 56.688 54.840 -0.028 0.000 0.748 186 L CB -0.792 41.245 42.059 -0.036 0.000 0.891 186 L HN 0.729 nan 8.230 nan 0.000 0.431 187 K N -0.321 120.076 120.400 -0.005 0.000 2.063 187 K HA -0.208 4.112 4.320 0.000 0.000 0.208 187 K C 1.942 178.545 176.600 0.005 0.000 1.048 187 K CA 1.989 58.278 56.287 0.004 0.000 0.928 187 K CB -0.196 32.297 32.500 -0.011 0.000 0.713 187 K HN 0.580 nan 8.250 nan 0.000 0.442 188 E N 0.340 120.534 120.200 -0.010 0.000 2.077 188 E HA -0.172 4.178 4.350 0.000 0.000 0.193 188 E C 2.080 178.681 176.600 0.001 0.000 0.989 188 E CA 1.015 57.407 56.400 -0.014 0.000 0.800 188 E CB -0.141 29.537 29.700 -0.037 0.000 0.746 188 E HN 0.287 nan 8.360 nan 0.000 0.452 189 A N 1.811 124.636 122.820 0.009 0.000 1.908 189 A HA -0.261 4.059 4.320 0.000 0.000 0.218 189 A C 1.982 179.586 177.584 0.033 0.000 1.181 189 A CA 1.643 53.700 52.037 0.033 0.000 0.627 189 A CB -0.491 18.534 19.000 0.042 0.000 0.818 189 A HN 0.193 nan 8.150 nan 0.000 0.445 190 E N -0.552 119.672 120.200 0.039 0.000 2.038 190 E HA -0.208 4.142 4.350 0.000 0.000 0.195 190 E C 1.877 178.501 176.600 0.039 0.000 1.000 190 E CA 1.285 57.719 56.400 0.056 0.000 0.803 190 E CB -0.290 29.478 29.700 0.113 0.000 0.750 190 E HN 0.397 nan 8.360 nan 0.000 0.448 191 L N 0.574 121.816 121.223 0.031 0.000 2.046 191 L HA -0.154 4.186 4.340 0.000 0.000 0.208 191 L C 2.355 179.235 176.870 0.016 0.000 1.077 191 L CA 1.213 56.065 54.840 0.021 0.000 0.747 191 L CB -1.080 40.986 42.059 0.012 0.000 0.896 191 L HN 0.218 nan 8.230 nan 0.000 0.432 192 L N -0.993 120.241 121.223 0.018 0.000 2.042 192 L HA -0.164 4.176 4.340 0.000 0.000 0.210 192 L C 2.466 179.347 176.870 0.018 0.000 1.076 192 L CA 1.563 56.415 54.840 0.021 0.000 0.749 192 L CB -0.715 41.364 42.059 0.035 0.000 0.893 192 L HN 0.023 nan 8.230 nan 0.000 0.432 193 V N -0.821 119.102 119.914 0.016 0.000 2.261 193 V HA -0.266 3.854 4.120 0.000 0.000 0.246 193 V C 2.541 178.633 176.094 -0.003 0.000 1.047 193 V CA 1.553 63.854 62.300 0.001 0.000 1.015 193 V CB -0.593 31.224 31.823 -0.012 0.000 0.642 193 V HN 0.388 nan 8.190 nan 0.000 0.446 194 L N 0.210 121.434 121.223 0.002 0.000 2.079 194 L HA -0.204 4.136 4.340 0.000 0.000 0.210 194 L C 2.391 179.262 176.870 0.002 0.000 1.081 194 L CA 2.045 56.886 54.840 0.003 0.000 0.752 194 L CB -1.061 41.007 42.059 0.014 0.000 0.896 194 L HN 0.372 nan 8.230 nan 0.000 0.433 195 K N -0.353 120.050 120.400 0.005 0.000 2.001 195 K HA -0.150 4.170 4.320 0.000 0.000 0.208 195 K C 2.137 178.737 176.600 0.000 0.000 1.048 195 K CA 1.600 57.889 56.287 0.003 0.000 0.932 195 K CB -0.193 32.310 32.500 0.005 0.000 0.715 195 K HN 0.282 nan 8.250 nan 0.000 0.437 196 I N 1.468 122.038 120.570 -0.000 0.000 2.286 196 I HA -0.291 3.879 4.170 0.000 0.000 0.248 196 I C 2.346 178.457 176.117 -0.010 0.000 1.115 196 I CA 0.970 62.267 61.300 -0.005 0.000 1.392 196 I CB -0.251 37.745 38.000 -0.006 0.000 1.065 196 I HN 0.245 nan 8.210 nan 0.000 0.418 197 L N 0.782 121.998 121.223 -0.011 0.000 2.017 197 L HA -0.254 4.086 4.340 0.000 0.000 0.208 197 L C 2.718 179.582 176.870 -0.009 0.000 1.073 197 L CA 1.576 56.408 54.840 -0.013 0.000 0.745 197 L CB -0.548 41.502 42.059 -0.014 0.000 0.894 197 L HN 0.248 nan 8.230 nan 0.000 0.432 198 K N 0.050 120.447 120.400 -0.006 0.000 2.074 198 K HA -0.260 4.060 4.320 0.000 0.000 0.209 198 K C 2.063 178.661 176.600 -0.004 0.000 1.048 198 K CA 1.772 58.056 56.287 -0.003 0.000 0.926 198 K CB -0.040 32.459 32.500 -0.001 0.000 0.713 198 K HN 0.393 nan 8.250 nan 0.000 0.444 199 Q N 0.044 119.841 119.800 -0.004 0.000 2.119 199 Q HA -0.116 4.224 4.340 0.000 0.000 0.201 199 Q C 2.097 178.093 176.000 -0.006 0.000 0.972 199 Q CA 1.727 57.527 55.803 -0.004 0.000 0.847 199 Q CB 0.028 28.763 28.738 -0.004 0.000 0.903 199 Q HN 0.410 nan 8.270 nan 0.000 0.433 200 V N -2.951 116.958 119.914 -0.009 0.000 3.354 200 V HA 0.144 4.264 4.120 0.000 0.000 0.258 200 V C 0.924 177.012 176.094 -0.009 0.000 1.159 200 V CA 0.191 62.485 62.300 -0.010 0.000 1.125 200 V CB -0.236 31.578 31.823 -0.015 0.000 0.774 200 V HN 0.129 nan 8.190 nan 0.000 0.464 201 M N 1.799 121.394 119.600 -0.008 0.000 2.217 201 M HA 0.311 4.791 4.480 0.000 0.000 0.354 201 M C 0.546 176.843 176.300 -0.005 0.000 1.225 201 M CA 0.091 55.387 55.300 -0.007 0.000 1.137 201 M CB 0.699 33.295 32.600 -0.006 0.000 1.576 201 M HN 0.285 nan 8.290 nan 0.000 0.461 206 K N 2.032 122.432 120.400 -0.001 0.000 2.292 206 K HA 0.277 4.597 4.320 0.000 0.000 0.290 206 K C 0.181 176.781 176.600 0.000 0.000 1.083 206 K CA -0.364 55.923 56.287 -0.000 0.000 0.918 206 K CB 0.297 32.797 32.500 0.000 0.000 1.089 206 K HN 0.587 nan 8.250 nan 0.000 0.473 207 L N 5.690 126.913 121.223 0.000 0.000 2.628 207 L HA -0.091 4.249 4.340 0.000 0.000 0.274 207 L C -0.470 176.402 176.870 0.003 0.000 1.209 207 L CA 0.604 55.445 54.840 0.001 0.000 0.930 207 L CB 0.066 42.125 42.059 0.000 0.000 1.183 207 L HN 0.817 nan 8.230 nan 0.000 0.492 208 D N 3.713 124.115 120.400 0.004 0.000 2.732 208 D HA 0.173 4.813 4.640 0.000 0.000 0.292 208 D C -1.011 175.294 176.300 0.008 0.000 1.135 208 D CA -0.726 53.278 54.000 0.006 0.000 1.071 208 D CB 0.593 41.396 40.800 0.005 0.000 1.457 208 D HN 0.452 nan 8.370 nan 0.000 0.547 209 E N 0.754 120.961 120.200 0.011 0.000 1.802 209 E HA 0.428 4.778 4.350 0.000 0.000 0.265 209 E C 0.145 176.752 176.600 0.013 0.000 1.168 209 E CA -0.284 56.125 56.400 0.015 0.000 1.033 209 E CB -0.806 28.905 29.700 0.019 0.000 1.095 209 E HN 0.839 nan 8.360 nan 0.000 0.436 210 A N 2.682 125.502 122.820 0.000 0.000 2.923 210 A HA -0.240 4.080 4.320 0.000 0.000 0.668 210 A C -0.142 177.439 177.584 -0.005 0.000 1.313 210 A CA 1.222 53.257 52.037 -0.004 0.000 1.501 210 A CB -0.601 18.397 19.000 -0.003 0.000 3.124 210 A HN 0.860 nan 8.150 nan 0.000 0.572 211 Q N -0.014 119.775 119.800 -0.018 0.000 2.309 211 Q HA 0.748 5.088 4.340 0.000 0.000 0.273 211 Q C -1.511 174.439 176.000 -0.082 0.000 1.040 211 Q CA -0.785 55.000 55.803 -0.030 0.000 0.834 211 Q CB 1.373 30.100 28.738 -0.019 0.000 1.345 211 Q HN 0.898 nan 8.270 nan 0.000 0.414 212 L N 1.784 122.921 121.223 -0.143 0.000 2.303 212 L HA 0.816 5.156 4.340 0.000 0.000 0.266 212 L C -0.533 175.951 176.870 -0.643 0.000 1.011 212 L CA -0.624 53.998 54.840 -0.362 0.000 0.818 212 L CB 2.223 44.047 42.059 -0.391 0.000 1.326 212 L HN 0.948 nan 8.230 nan 0.000 0.435 213 S N -0.102 115.082 115.700 -0.860 0.000 2.615 213 S HA 0.712 5.182 4.470 0.000 0.000 0.268 213 S C -1.034 173.209 174.600 -0.594 0.000 1.146 213 S CA -0.787 56.926 58.200 -0.812 0.000 0.818 213 S CB 1.435 64.361 63.200 -0.457 0.000 1.111 213 S HN 1.031 nan 8.310 nan 0.000 0.465 214 C N 0.148 119.224 119.300 -0.373 0.000 3.320 214 C HA 0.923 5.383 4.460 0.000 0.000 0.335 214 C C -1.688 173.298 174.990 -0.006 0.000 1.430 214 C CA -0.676 58.283 59.018 -0.099 0.000 1.271 214 C CB 0.227 27.984 27.740 0.030 0.000 1.609 214 C HN 1.526 nan 8.230 nan 0.000 0.457 215 I N 2.293 122.940 120.570 0.129 0.000 2.512 215 I HA 0.763 4.933 4.170 0.000 0.000 0.287 215 I C -0.151 176.118 176.117 0.253 0.000 1.069 215 I CA -0.043 61.402 61.300 0.241 0.000 1.056 215 I CB 1.967 40.180 38.000 0.354 0.000 1.229 215 I HN 1.242 nan 8.210 nan 0.000 0.429 216 T N 2.632 117.329 114.554 0.238 0.000 2.900 216 T HA 0.399 4.749 4.350 0.000 0.000 0.295 216 T C 0.738 175.548 174.700 0.184 0.000 1.044 216 T CA -0.717 61.543 62.100 0.266 0.000 0.995 216 T CB 1.852 70.785 68.868 0.108 0.000 1.072 216 T HN 0.775 nan 8.240 nan 0.000 0.473 217 K N 0.927 121.365 120.400 0.063 0.000 2.059 217 K HA -0.269 4.051 4.320 0.000 0.000 0.212 217 K C 2.093 178.666 176.600 -0.044 0.000 1.050 217 K CA 2.012 58.146 56.287 -0.256 0.000 0.927 217 K CB -0.137 32.066 32.500 -0.495 0.000 0.714 217 K HN 0.784 nan 8.250 nan 0.000 0.447 218 Q N 0.063 119.869 119.800 0.009 0.000 2.016 218 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 218 Q C 0.588 176.611 176.000 0.037 0.000 0.978 218 Q CA 2.262 58.078 55.803 0.022 0.000 0.833 218 Q CB 0.180 28.931 28.738 0.023 0.000 0.895 218 Q HN 0.410 nan 8.270 nan 0.000 0.427 219 D N -0.942 119.488 120.400 0.050 0.000 2.369 219 D HA 0.237 4.877 4.640 0.000 0.000 0.211 219 D C 0.490 176.842 176.300 0.087 0.000 1.077 219 D CA 0.645 54.678 54.000 0.054 0.000 0.842 219 D CB 0.833 41.654 40.800 0.035 0.000 0.947 219 D HN 0.494 nan 8.370 nan 0.000 0.509 220 G N 1.281 110.153 108.800 0.120 0.000 2.562 220 G HA2 -0.302 3.658 3.960 0.000 0.000 0.250 220 G HA3 -0.302 3.658 3.960 0.000 0.000 0.250 220 G C -0.396 174.634 174.900 0.217 0.000 1.269 220 G CA -0.457 44.756 45.100 0.189 0.000 0.919 220 G HN 0.282 nan 8.290 nan 0.000 0.574 221 F N 2.436 122.451 119.950 0.108 0.000 2.438 221 F HA 0.664 5.191 4.527 -0.000 0.000 0.356 221 F C 0.366 176.216 175.800 0.083 0.000 1.099 221 F CA -0.227 57.827 58.000 0.089 0.000 1.185 221 F CB 0.675 39.715 39.000 0.067 0.000 1.115 221 F HN 0.363 nan 8.300 nan 0.000 0.526 222 K N 7.910 127.919 120.400 -0.653 0.000 2.464 222 K HA 0.436 4.756 4.320 0.000 0.000 0.253 222 K C -1.162 175.089 176.600 -0.582 0.000 0.933 222 K CA -0.594 55.425 56.287 -0.447 0.000 0.801 222 K CB 2.608 35.050 32.500 -0.096 0.000 1.271 222 K HN 0.654 nan 8.250 nan 0.000 0.430 223 I N 3.396 123.751 120.570 -0.357 0.000 2.312 223 I HA 0.244 4.414 4.170 0.000 0.000 0.290 223 I C 0.075 176.223 176.117 0.052 0.000 1.008 223 I CA -0.809 60.361 61.300 -0.217 0.000 1.226 223 I CB 0.512 38.452 38.000 -0.100 0.000 1.371 223 I HN 0.383 nan 8.210 nan 0.000 0.468 224 Y N 5.225 125.448 120.300 -0.128 0.000 2.620 224 Y HA -0.038 4.512 4.550 -0.000 0.000 0.330 224 Y C 0.980 176.849 175.900 -0.053 0.000 1.186 224 Y CA -1.144 56.907 58.100 -0.081 0.000 1.467 224 Y CB 0.395 38.816 38.460 -0.065 0.000 1.262 224 Y HN 0.571 nan 8.280 nan 0.000 0.550 225 D N 2.216 122.681 120.400 0.108 0.000 2.344 225 D HA -0.018 4.622 4.640 0.000 0.000 0.244 225 D C 0.131 176.464 176.300 0.055 0.000 1.134 225 D CA -0.351 53.683 54.000 0.056 0.000 0.930 225 D CB 0.704 41.518 40.800 0.023 0.000 1.175 225 D HN 0.632 nan 8.370 nan 0.000 0.437 226 N N 0.370 119.092 118.700 0.037 0.000 2.049 226 N HA -0.260 4.480 4.740 0.000 0.000 0.198 226 N C 1.206 176.730 175.510 0.023 0.000 1.030 226 N CA 1.724 54.793 53.050 0.031 0.000 0.870 226 N CB -0.079 38.420 38.487 0.020 0.000 1.045 226 N HN 0.489 nan 8.380 nan 0.000 0.434 227 E N 1.052 121.259 120.200 0.011 0.000 2.049 227 E HA -0.218 4.132 4.350 0.000 0.000 0.198 227 E C 1.812 178.408 176.600 -0.007 0.000 1.007 227 E CA 1.171 57.571 56.400 -0.001 0.000 0.809 227 E CB -0.150 29.545 29.700 -0.009 0.000 0.749 227 E HN 0.311 nan 8.360 nan 0.000 0.450 228 K N -0.160 120.230 120.400 -0.017 0.000 2.103 228 K HA -0.156 4.164 4.320 0.000 0.000 0.207 228 K C 1.885 178.482 176.600 -0.004 0.000 1.048 228 K CA 1.790 58.047 56.287 -0.051 0.000 0.930 228 K CB -0.122 32.301 32.500 -0.127 0.000 0.716 228 K HN 0.113 nan 8.250 nan 0.000 0.444 229 T N 0.457 115.047 114.554 0.059 0.000 2.851 229 T HA -0.006 4.344 4.350 0.000 0.000 0.262 229 T C 1.839 176.566 174.700 0.046 0.000 1.043 229 T CA 0.962 63.119 62.100 0.094 0.000 1.140 229 T CB -0.251 68.680 68.868 0.104 0.000 0.872 229 T HN 0.403 nan 8.240 nan 0.000 0.446 230 A N 2.147 124.983 122.820 0.027 0.000 1.884 230 A HA -0.251 4.069 4.320 0.000 0.000 0.219 230 A C 2.164 179.754 177.584 0.009 0.000 1.197 230 A CA 2.043 54.089 52.037 0.015 0.000 0.637 230 A CB -0.726 18.279 19.000 0.008 0.000 0.827 230 A HN 0.618 nan 8.150 nan 0.000 0.450 231 E N -0.373 119.828 120.200 0.002 0.000 2.118 231 E HA -0.159 4.191 4.350 0.000 0.000 0.195 231 E C 1.947 178.547 176.600 -0.001 0.000 0.992 231 E CA 1.144 57.541 56.400 -0.005 0.000 0.804 231 E CB -0.318 29.371 29.700 -0.018 0.000 0.741 231 E HN 0.642 nan 8.360 nan 0.000 0.458 232 L N 0.951 122.180 121.223 0.010 0.000 2.141 232 L HA -0.053 4.287 4.340 0.000 0.000 0.209 232 L C 1.558 178.439 176.870 0.019 0.000 1.094 232 L CA 0.308 55.159 54.840 0.019 0.000 0.763 232 L CB -0.150 41.939 42.059 0.051 0.000 0.908 232 L HN 0.083 nan 8.230 nan 0.000 0.437 236 E N 1.441 121.641 120.200 -0.001 0.000 2.187 236 E HA -0.203 4.147 4.350 0.000 0.000 0.199 236 E C 1.788 178.388 176.600 -0.001 0.000 1.004 236 E CA 1.406 57.804 56.400 -0.003 0.000 0.813 236 E CB 0.078 29.776 29.700 -0.004 0.000 0.736 236 E HN 0.384 nan 8.360 nan 0.000 0.468 237 L N 1.001 122.225 121.223 0.002 0.000 2.068 237 L HA -0.130 4.210 4.340 0.000 0.000 0.204 237 L C 2.393 179.264 176.870 0.001 0.000 1.076 237 L CA 1.733 56.575 54.840 0.003 0.000 0.753 237 L CB -0.609 41.454 42.059 0.006 0.000 0.910 237 L HN 0.109 nan 8.230 nan 0.000 0.439 238 K N 0.164 120.565 120.400 0.001 0.000 2.103 238 K HA -0.241 4.079 4.320 0.000 0.000 0.207 238 K C 1.794 178.393 176.600 -0.002 0.000 1.048 238 K CA 1.955 58.242 56.287 -0.000 0.000 0.930 238 K CB 0.018 32.518 32.500 -0.000 0.000 0.716 238 K HN 0.447 nan 8.250 nan 0.000 0.444 239 E N 0.248 120.446 120.200 -0.002 0.000 2.047 239 E HA -0.156 4.194 4.350 0.000 0.000 0.191 239 E C 1.987 178.584 176.600 -0.004 0.000 0.987 239 E CA 1.271 57.669 56.400 -0.004 0.000 0.799 239 E CB 0.104 29.801 29.700 -0.004 0.000 0.752 239 E HN 0.269 nan 8.360 nan 0.000 0.449 240 K N 0.741 121.138 120.400 -0.004 0.000 2.148 240 K HA -0.127 4.193 4.320 0.000 0.000 0.204 240 K C 2.030 178.627 176.600 -0.004 0.000 1.050 240 K CA 0.983 57.267 56.287 -0.005 0.000 0.942 240 K CB 0.012 32.509 32.500 -0.005 0.000 0.724 240 K HN 0.180 nan 8.250 nan 0.000 0.446 241 E N 0.744 120.942 120.200 -0.003 0.000 2.046 241 E HA -0.123 4.227 4.350 0.000 0.000 0.190 241 E C 2.049 178.647 176.600 -0.003 0.000 0.982 241 E CA 0.946 57.345 56.400 -0.003 0.000 0.800 241 E CB -0.091 29.608 29.700 -0.001 0.000 0.756 241 E HN 0.273 nan 8.360 nan 0.000 0.449 242 A N 1.479 124.297 122.820 -0.003 0.000 2.125 242 A HA 0.003 4.323 4.320 0.000 0.000 0.219 242 A C 2.250 179.832 177.584 -0.003 0.000 1.156 242 A CA 1.178 53.213 52.037 -0.003 0.000 0.671 242 A CB -0.394 18.604 19.000 -0.003 0.000 0.794 242 A HN 0.246 nan 8.150 nan 0.000 0.459 243 A N -1.661 121.157 122.820 -0.004 0.000 2.248 243 A HA 0.251 4.571 4.320 0.000 0.000 0.210 243 A C 0.749 178.330 177.584 -0.005 0.000 1.174 243 A CA 1.168 53.202 52.037 -0.005 0.000 0.750 243 A CB -0.101 18.896 19.000 -0.006 0.000 0.780 243 A HN 0.435 nan 8.150 nan 0.000 0.478 244 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