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 3dy4_1_R DATA FIRST_RESID 9 DATA SEQUENCE DRGESDFSPS GNLFQVEYSL EAIKLGSTAI GIATKEGVVL GVEKRATSPL DATA SEQUENCE LESDSIEKIV EIDRHIGCAM SGLTADARSM IEHARTAAVT HNLYYDEDIN DATA SEQUENCE VESLTQSVCD LALRFXERLM SRPFGVALLI AGHDADGYQL FHAEPSGTFY DATA SEQUENCE RYNAKAIGSG SEGAQAELLN EWXXXLTLKE AELLVLKILK QVMEXXEKLD DATA SEQUENCE EAQLSCITKQ DGFKIYDNEK TAELIXKELK EKEAAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 9 D HA 0.000 nan 4.640 nan 0.000 0.175 9 D C 0.000 176.287 176.300 -0.021 0.000 2.045 9 D CA 0.000 53.990 54.000 -0.017 0.000 0.868 9 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 10 R N 0.538 121.024 120.500 -0.023 0.000 2.522 10 R HA 0.587 4.927 4.340 0.000 0.000 0.273 10 R C 0.458 176.757 176.300 -0.002 0.000 1.133 10 R CA -0.023 56.063 56.100 -0.023 0.000 0.969 10 R CB 1.297 31.550 30.300 -0.078 0.000 1.235 10 R HN 0.394 nan 8.270 nan 0.000 0.433 11 G N 1.435 110.246 108.800 0.019 0.000 2.518 11 G HA2 -0.226 3.734 3.960 0.000 0.000 0.467 11 G HA3 -0.226 3.734 3.960 0.000 0.000 0.467 11 G C 0.484 175.409 174.900 0.042 0.000 1.268 11 G CA 0.804 45.921 45.100 0.028 0.000 1.268 11 G HN 1.001 nan 8.290 nan 0.000 0.728 12 E N -2.373 117.808 120.200 -0.032 0.000 5.213 12 E HA -0.397 3.953 4.350 0.000 0.000 0.165 12 E C 0.607 177.192 176.600 -0.025 0.000 1.209 12 E CA 2.485 58.871 56.400 -0.024 0.000 1.680 12 E CB -0.694 28.991 29.700 -0.024 0.000 1.839 12 E HN 1.796 nan 8.360 nan 0.000 0.295 13 S N -1.963 113.765 115.700 0.046 0.000 2.791 13 S HA 0.261 4.731 4.470 0.000 0.000 0.261 13 S C -0.416 174.115 174.600 -0.115 0.000 0.684 13 S CA -0.212 57.959 58.200 -0.050 0.000 1.126 13 S CB 0.129 63.242 63.200 -0.145 0.000 1.400 13 S HN 0.283 nan 8.310 nan 0.000 0.522 14 D N 0.134 120.489 120.400 -0.076 0.000 5.152 14 D HA 0.069 4.709 4.640 0.000 0.000 0.133 14 D C -0.927 175.337 176.300 -0.059 0.000 0.603 14 D CA 1.172 55.153 54.000 -0.031 0.000 0.964 14 D CB -1.234 39.581 40.800 0.025 0.000 0.732 14 D HN 0.822 nan 8.370 nan 0.000 0.590 15 F N 0.232 120.205 119.950 0.040 0.000 2.619 15 F HA 0.512 5.039 4.527 0.000 0.000 0.308 15 F C 0.353 176.006 175.800 -0.246 0.000 1.097 15 F CA -0.397 57.521 58.000 -0.138 0.000 0.953 15 F CB 1.963 40.911 39.000 -0.087 0.000 1.287 15 F HN 0.227 nan 8.300 nan 0.000 0.446 16 S N 1.456 116.902 115.700 -0.423 0.000 2.669 16 S HA 0.470 4.940 4.470 0.000 0.000 0.270 16 S C -2.301 172.254 174.600 -0.075 0.000 1.225 16 S CA -1.152 56.729 58.200 -0.531 0.000 0.991 16 S CB 1.455 64.149 63.200 -0.844 0.000 0.987 16 S HN 0.382 nan 8.310 nan 0.000 0.552 17 P HA 0.048 nan 4.420 nan 0.000 0.239 17 P C 0.821 178.112 177.300 -0.015 0.000 1.184 17 P CA 0.524 63.639 63.100 0.025 0.000 0.760 17 P CB -0.455 31.281 31.700 0.060 0.000 0.884 18 S N -1.257 114.236 115.700 -0.344 0.000 2.693 18 S HA -0.154 4.316 4.470 0.000 0.000 0.261 18 S C 2.050 176.531 174.600 -0.198 0.000 0.981 18 S CA 0.790 58.870 58.200 -0.199 0.000 0.984 18 S CB -1.903 61.210 63.200 -0.145 0.000 0.763 18 S HN 0.364 nan 8.310 nan 0.000 0.546 19 G N 2.221 110.992 108.800 -0.047 0.000 2.524 19 G HA2 -0.517 3.443 3.960 0.000 0.000 0.252 19 G HA3 -0.517 3.443 3.960 0.000 0.000 0.252 19 G C 0.240 175.225 174.900 0.142 0.000 0.990 19 G CA 0.987 46.068 45.100 -0.030 0.000 0.653 19 G HN 1.104 nan 8.290 nan 0.000 0.576 20 N N 0.410 119.113 118.700 0.006 0.000 2.071 20 N HA 0.061 4.801 4.740 0.000 0.000 0.254 20 N C 0.587 176.099 175.510 0.003 0.000 1.227 20 N CA 0.883 53.936 53.050 0.004 0.000 0.851 20 N CB -0.187 38.302 38.487 0.003 0.000 1.062 20 N HN 1.349 nan 8.380 nan 0.000 0.471 21 L N -1.338 119.723 121.223 -0.270 0.000 3.133 21 L HA -0.293 4.047 4.340 0.000 0.000 0.532 21 L C 0.735 177.414 176.870 -0.318 0.000 1.002 21 L CA 0.139 54.746 54.840 -0.388 0.000 1.276 21 L CB -0.856 41.017 42.059 -0.310 0.000 1.195 21 L HN 0.581 nan 8.230 nan 0.000 0.594 22 F N 0.805 120.580 119.950 -0.291 0.000 2.024 22 F HA -0.342 4.185 4.527 0.000 0.000 0.296 22 F C 2.390 177.739 175.800 -0.753 0.000 1.137 22 F CA 2.050 59.705 58.000 -0.575 0.000 1.200 22 F CB -0.294 38.408 39.000 -0.497 0.000 0.954 22 F HN 0.632 nan 8.300 nan 0.000 0.497 23 Q N 0.323 119.990 119.800 -0.222 0.000 2.173 23 Q HA -0.189 4.151 4.340 0.000 0.000 0.208 23 Q C 2.460 178.348 176.000 -0.188 0.000 0.989 23 Q CA 1.588 57.280 55.803 -0.184 0.000 0.872 23 Q CB -1.071 27.603 28.738 -0.107 0.000 0.909 23 Q HN 0.359 nan 8.270 nan 0.000 0.420 24 V N 1.151 120.970 119.914 -0.159 0.000 2.358 24 V HA -0.198 3.922 4.120 0.000 0.000 0.246 24 V C 2.266 178.326 176.094 -0.057 0.000 1.047 24 V CA 1.586 63.823 62.300 -0.105 0.000 1.035 24 V CB -0.403 31.399 31.823 -0.035 0.000 0.658 24 V HN 0.256 nan 8.190 nan 0.000 0.452 25 E N -0.164 119.979 120.200 -0.095 0.000 2.038 25 E HA -0.205 4.145 4.350 0.000 0.000 0.195 25 E C 2.224 178.920 176.600 0.159 0.000 1.000 25 E CA 1.624 58.025 56.400 0.001 0.000 0.803 25 E CB -0.557 29.122 29.700 -0.035 0.000 0.750 25 E HN 0.664 nan 8.360 nan 0.000 0.448 26 Y N 1.221 121.553 120.300 0.053 0.000 2.207 26 Y HA -0.160 4.390 4.550 0.000 0.000 0.287 26 Y C 2.766 178.672 175.900 0.010 0.000 1.156 26 Y CA 0.779 58.900 58.100 0.036 0.000 1.182 26 Y CB -1.412 37.068 38.460 0.033 0.000 0.979 26 Y HN 0.009 nan 8.280 nan 0.000 0.521 27 S N 0.132 115.916 115.700 0.141 0.000 2.359 27 S HA -0.181 4.289 4.470 0.000 0.000 0.223 27 S C 2.065 176.710 174.600 0.074 0.000 1.039 27 S CA 1.361 59.597 58.200 0.059 0.000 1.042 27 S CB -0.445 62.743 63.200 -0.019 0.000 0.915 27 S HN 0.242 nan 8.310 nan 0.000 0.439 28 L N 2.024 123.294 121.223 0.079 0.000 2.189 28 L HA -0.044 4.296 4.340 0.000 0.000 0.214 28 L C 2.615 179.535 176.870 0.083 0.000 1.097 28 L CA 1.625 56.514 54.840 0.082 0.000 0.764 28 L CB -1.353 40.755 42.059 0.082 0.000 0.900 28 L HN 0.359 nan 8.230 nan 0.000 0.436 29 E N -0.506 119.752 120.200 0.096 0.000 2.047 29 E HA -0.102 4.248 4.350 0.000 0.000 0.191 29 E C 2.327 178.957 176.600 0.051 0.000 0.987 29 E CA 1.301 57.745 56.400 0.074 0.000 0.799 29 E CB -0.347 29.399 29.700 0.076 0.000 0.752 29 E HN 0.417 nan 8.360 nan 0.000 0.449 30 A N 1.554 124.406 122.820 0.052 0.000 1.978 30 A HA -0.166 4.154 4.320 0.000 0.000 0.220 30 A C 2.267 179.873 177.584 0.037 0.000 1.170 30 A CA 1.118 53.177 52.037 0.037 0.000 0.636 30 A CB -0.670 18.352 19.000 0.037 0.000 0.810 30 A HN 0.192 nan 8.150 nan 0.000 0.448 31 I N -0.741 119.858 120.570 0.048 0.000 2.394 31 I HA -0.228 3.942 4.170 0.000 0.000 0.251 31 I C 2.122 178.262 176.117 0.038 0.000 1.136 31 I CA 1.395 62.724 61.300 0.049 0.000 1.425 31 I CB -0.555 37.487 38.000 0.071 0.000 1.079 31 I HN 0.352 nan 8.210 nan 0.000 0.425 32 K N 1.035 121.457 120.400 0.037 0.000 2.280 32 K HA -0.075 4.245 4.320 0.000 0.000 0.202 32 K C 1.897 178.506 176.600 0.015 0.000 1.047 32 K CA 1.038 57.340 56.287 0.025 0.000 0.942 32 K CB -0.067 32.449 32.500 0.027 0.000 0.739 32 K HN 0.362 nan 8.250 nan 0.000 0.457 33 L N 0.359 121.592 121.223 0.016 0.000 2.492 33 L HA 0.069 4.409 4.340 0.000 0.000 0.223 33 L C 1.354 178.229 176.870 0.008 0.000 1.132 33 L CA -0.356 54.489 54.840 0.009 0.000 0.850 33 L CB -0.504 41.560 42.059 0.009 0.000 0.966 33 L HN 0.091 nan 8.230 nan 0.000 0.454 34 G N -0.090 108.716 108.800 0.011 0.000 2.636 34 G HA2 0.177 4.138 3.960 0.000 0.000 0.246 34 G HA3 0.177 4.138 3.960 0.000 0.000 0.246 34 G C 0.012 174.913 174.900 0.001 0.000 1.216 34 G CA -0.347 44.758 45.100 0.008 0.000 0.854 34 G HN 0.102 nan 8.290 nan 0.000 0.572 35 S N -0.346 115.353 115.700 -0.001 0.000 2.568 35 S HA 0.214 4.684 4.470 0.000 0.000 0.282 35 S C 0.888 175.481 174.600 -0.012 0.000 1.338 35 S CA -0.228 57.969 58.200 -0.005 0.000 1.045 35 S CB 0.706 63.904 63.200 -0.004 0.000 0.873 35 S HN 0.674 nan 8.310 nan 0.000 0.516 36 T N 2.849 117.393 114.554 -0.017 0.000 2.940 36 T HA 0.434 4.784 4.350 0.000 0.000 0.309 36 T C 0.137 174.818 174.700 -0.032 0.000 1.056 36 T CA -0.072 62.011 62.100 -0.028 0.000 1.137 36 T CB 0.380 69.231 68.868 -0.028 0.000 0.976 36 T HN 0.768 nan 8.240 nan 0.000 0.547 37 A N 3.077 125.868 122.820 -0.048 0.000 2.455 37 A HA 0.781 5.101 4.320 0.000 0.000 0.300 37 A C -0.975 176.562 177.584 -0.077 0.000 1.040 37 A CA -0.753 51.253 52.037 -0.051 0.000 0.697 37 A CB 1.121 20.095 19.000 -0.043 0.000 1.265 37 A HN 0.783 nan 8.150 nan 0.000 0.407 38 I N 1.038 121.567 120.570 -0.069 0.000 2.769 38 I HA 0.698 4.868 4.170 0.000 0.000 0.298 38 I C 0.319 176.395 176.117 -0.068 0.000 1.128 38 I CA -0.738 60.512 61.300 -0.083 0.000 1.031 38 I CB 2.867 40.828 38.000 -0.064 0.000 1.235 38 I HN 0.797 nan 8.210 nan 0.000 0.423 39 G N 5.938 114.689 108.800 -0.082 0.000 2.662 39 G HA2 0.770 4.730 3.960 0.000 0.000 0.302 39 G HA3 0.770 4.730 3.960 0.000 0.000 0.302 39 G C -1.222 173.653 174.900 -0.041 0.000 1.389 39 G CA -0.351 44.719 45.100 -0.050 0.000 0.998 39 G HN 0.357 nan 8.290 nan 0.000 0.502 40 I N 1.294 121.866 120.570 0.004 0.000 2.498 40 I HA 0.592 4.762 4.170 0.000 0.000 0.290 40 I C 0.075 176.244 176.117 0.086 0.000 1.032 40 I CA -0.940 60.397 61.300 0.062 0.000 1.073 40 I CB 1.855 39.927 38.000 0.120 0.000 1.251 40 I HN 0.601 nan 8.210 nan 0.000 0.426 41 A N 4.396 127.295 122.820 0.132 0.000 2.317 41 A HA 0.891 5.211 4.320 0.000 0.000 0.327 41 A C -0.073 177.671 177.584 0.267 0.000 1.178 41 A CA -0.420 51.702 52.037 0.142 0.000 0.817 41 A CB 1.278 20.338 19.000 0.099 0.000 1.189 41 A HN 0.813 nan 8.150 nan 0.000 0.489 42 T N -1.109 113.506 114.554 0.102 0.000 2.894 42 T HA 0.417 4.767 4.350 0.000 0.000 0.309 42 T C 0.198 174.874 174.700 -0.039 0.000 1.208 42 T CA -0.801 61.342 62.100 0.071 0.000 1.016 42 T CB 1.336 70.198 68.868 -0.010 0.000 1.192 42 T HN 0.518 nan 8.240 nan 0.000 0.491 43 K N 0.435 120.863 120.400 0.045 0.000 2.589 43 K HA -0.076 4.244 4.320 0.000 0.000 0.195 43 K C 1.208 177.811 176.600 0.004 0.000 1.042 43 K CA 1.238 57.592 56.287 0.111 0.000 0.940 43 K CB 0.007 32.578 32.500 0.117 0.000 0.776 43 K HN 0.671 nan 8.250 nan 0.000 0.487 44 E N -0.406 119.673 120.200 -0.202 0.000 2.498 44 E HA 0.125 4.475 4.350 0.000 0.000 0.203 44 E C 0.268 176.527 176.600 -0.568 0.000 1.013 44 E CA -0.235 56.024 56.400 -0.235 0.000 0.927 44 E CB 1.034 30.665 29.700 -0.115 0.000 1.012 44 E HN 0.348 nan 8.360 nan 0.000 0.482 45 G N -0.217 107.912 108.800 -1.118 0.000 2.369 45 G HA2 0.029 3.989 3.960 0.000 0.000 0.307 45 G HA3 0.029 3.989 3.960 0.000 0.000 0.307 45 G C -1.516 173.100 174.900 -0.473 0.000 1.327 45 G CA -0.937 43.489 45.100 -1.123 0.000 0.963 45 G HN -0.023 nan 8.290 nan 0.000 0.590 46 V N -0.324 119.497 119.914 -0.154 0.000 2.604 46 V HA 0.718 4.838 4.120 0.000 0.000 0.305 46 V C 0.189 176.283 176.094 -0.001 0.000 1.043 46 V CA -0.829 61.467 62.300 -0.006 0.000 0.888 46 V CB 1.612 33.498 31.823 0.105 0.000 0.995 46 V HN 0.843 nan 8.190 nan 0.000 0.429 47 V N 5.319 125.227 119.914 -0.010 0.000 2.483 47 V HA 0.549 4.669 4.120 0.000 0.000 0.295 47 V C -0.646 175.421 176.094 -0.045 0.000 1.035 47 V CA -0.576 61.693 62.300 -0.051 0.000 0.896 47 V CB 1.724 33.524 31.823 -0.039 0.000 0.986 47 V HN 0.601 nan 8.190 nan 0.000 0.447 48 L N 3.921 125.092 121.223 -0.087 0.000 2.372 48 L HA 0.860 5.200 4.340 0.000 0.000 0.274 48 L C 0.214 177.029 176.870 -0.092 0.000 0.988 48 L CA 0.248 55.059 54.840 -0.048 0.000 0.833 48 L CB 1.596 43.674 42.059 0.031 0.000 1.236 48 L HN 0.767 nan 8.230 nan 0.000 0.410 49 G N 2.840 111.600 108.800 -0.066 0.000 2.524 49 G HA2 0.724 4.684 3.960 0.000 0.000 0.310 49 G HA3 0.724 4.684 3.960 0.000 0.000 0.310 49 G C -1.450 173.425 174.900 -0.041 0.000 1.279 49 G CA -0.432 44.629 45.100 -0.065 0.000 0.974 49 G HN 0.707 nan 8.290 nan 0.000 0.484 50 V N -1.377 118.518 119.914 -0.032 0.000 3.159 50 V HA 0.778 4.898 4.120 0.000 0.000 0.308 50 V C -0.720 175.365 176.094 -0.015 0.000 1.190 50 V CA -1.204 61.083 62.300 -0.021 0.000 1.037 50 V CB 2.038 33.854 31.823 -0.012 0.000 1.060 50 V HN 0.835 nan 8.190 nan 0.000 0.437 51 E N 1.433 121.625 120.200 -0.013 0.000 2.081 51 E HA 0.349 4.699 4.350 0.000 0.000 0.281 51 E C 0.195 176.793 176.600 -0.004 0.000 0.986 51 E CA -0.635 55.760 56.400 -0.008 0.000 0.796 51 E CB 1.713 31.407 29.700 -0.009 0.000 1.085 51 E HN 0.711 nan 8.360 nan 0.000 0.398 52 K N 2.751 123.151 120.400 -0.001 0.000 1.971 52 K HA -0.131 4.189 4.320 0.000 0.000 0.221 52 K C 0.236 176.838 176.600 0.002 0.000 1.050 52 K CA 1.537 57.826 56.287 0.002 0.000 0.967 52 K CB -0.133 32.370 32.500 0.004 0.000 0.733 52 K HN 0.673 nan 8.250 nan 0.000 0.445 53 R N -0.971 119.529 120.500 0.001 0.000 2.920 53 R HA -0.145 4.195 4.340 0.000 0.000 0.282 53 R C -1.453 174.848 176.300 0.002 0.000 0.954 53 R CA 0.182 56.283 56.100 0.001 0.000 0.659 53 R CB -1.737 28.563 30.300 0.000 0.000 1.559 53 R HN 0.327 nan 8.270 nan 0.000 0.443 54 A N 1.915 124.737 122.820 0.003 0.000 2.401 54 A HA 0.286 4.606 4.320 0.000 0.000 0.259 54 A C 1.419 179.005 177.584 0.003 0.000 1.103 54 A CA 0.365 52.404 52.037 0.003 0.000 0.789 54 A CB 0.635 19.637 19.000 0.004 0.000 1.035 54 A HN 0.681 nan 8.150 nan 0.000 0.491 55 T N -0.867 113.689 114.554 0.003 0.000 3.272 55 T HA 0.397 4.747 4.350 0.000 0.000 0.250 55 T C 0.328 175.029 174.700 0.002 0.000 1.082 55 T CA 0.443 62.545 62.100 0.002 0.000 0.968 55 T CB -0.635 68.234 68.868 0.002 0.000 1.015 55 T HN 1.442 nan 8.240 nan 0.000 0.563 56 S N 0.832 116.533 115.700 0.002 0.000 2.678 56 S HA 0.345 4.815 4.470 0.000 0.000 0.290 56 S C -2.572 172.030 174.600 0.003 0.000 1.047 56 S CA -0.774 57.427 58.200 0.002 0.000 0.851 56 S CB 1.390 64.591 63.200 0.002 0.000 1.058 56 S HN -0.030 nan 8.310 nan 0.000 0.451 57 P HA 0.063 nan 4.420 nan 0.000 0.223 57 P C 1.328 178.630 177.300 0.003 0.000 1.151 57 P CA 0.681 63.782 63.100 0.003 0.000 0.787 57 P CB -0.001 31.700 31.700 0.002 0.000 0.788 58 L N -0.911 120.314 121.223 0.003 0.000 2.492 58 L HA 0.070 4.410 4.340 0.000 0.000 0.223 58 L C 1.474 178.346 176.870 0.004 0.000 1.132 58 L CA -0.059 54.783 54.840 0.003 0.000 0.850 58 L CB -0.295 41.766 42.059 0.003 0.000 0.966 58 L HN 0.038 nan 8.230 nan 0.000 0.454 59 L N 2.174 123.400 121.223 0.004 0.000 2.369 59 L HA 0.133 4.473 4.340 0.000 0.000 0.279 59 L C 0.078 176.951 176.870 0.006 0.000 1.108 59 L CA 0.281 55.124 54.840 0.005 0.000 0.852 59 L CB 0.440 42.502 42.059 0.005 0.000 1.169 59 L HN 0.225 nan 8.230 nan 0.000 0.452 60 E N 3.319 123.523 120.200 0.006 0.000 2.161 60 E HA -0.065 4.285 4.350 0.000 0.000 0.263 60 E C 1.369 177.974 176.600 0.008 0.000 1.185 60 E CA 0.319 56.723 56.400 0.007 0.000 0.938 60 E CB 0.463 30.168 29.700 0.008 0.000 1.023 60 E HN 0.752 nan 8.360 nan 0.000 0.433 61 S N 2.973 118.678 115.700 0.008 0.000 2.440 61 S HA -0.205 4.265 4.470 0.000 0.000 0.240 61 S C 1.122 175.728 174.600 0.011 0.000 1.014 61 S CA 1.550 59.755 58.200 0.009 0.000 0.980 61 S CB -0.120 63.084 63.200 0.008 0.000 0.775 61 S HN 0.560 nan 8.310 nan 0.000 0.499 62 D N 1.544 121.951 120.400 0.012 0.000 2.340 62 D HA 0.056 4.696 4.640 0.000 0.000 0.220 62 D C 1.477 177.786 176.300 0.016 0.000 1.039 62 D CA 0.669 54.678 54.000 0.015 0.000 0.866 62 D CB -0.519 40.290 40.800 0.016 0.000 0.913 62 D HN 0.599 nan 8.370 nan 0.000 0.523 63 S N -0.120 115.588 115.700 0.014 0.000 2.634 63 S HA 0.169 4.639 4.470 0.000 0.000 0.221 63 S C 0.568 175.176 174.600 0.014 0.000 0.952 63 S CA -0.681 57.527 58.200 0.014 0.000 0.930 63 S CB -0.712 62.495 63.200 0.012 0.000 0.780 63 S HN 0.213 nan 8.310 nan 0.000 0.498 64 I N 2.264 122.842 120.570 0.014 0.000 2.307 64 I HA 0.310 4.480 4.170 0.000 0.000 0.287 64 I C 0.047 176.174 176.117 0.016 0.000 1.054 64 I CA -0.209 61.098 61.300 0.013 0.000 1.218 64 I CB 1.041 39.047 38.000 0.010 0.000 1.398 64 I HN 0.284 nan 8.210 nan 0.000 0.475 65 E N 6.999 127.209 120.200 0.017 0.000 2.028 65 E HA 0.234 4.584 4.350 0.000 0.000 0.266 65 E C -0.048 176.562 176.600 0.017 0.000 0.962 65 E CA -0.230 56.183 56.400 0.022 0.000 0.784 65 E CB 0.616 30.330 29.700 0.023 0.000 1.114 65 E HN 0.470 nan 8.360 nan 0.000 0.414 66 K N 3.926 124.338 120.400 0.020 0.000 2.447 66 K HA 0.328 4.648 4.320 0.000 0.000 0.205 66 K C -0.288 176.326 176.600 0.023 0.000 1.059 66 K CA -0.006 56.289 56.287 0.013 0.000 1.065 66 K CB 0.792 33.296 32.500 0.008 0.000 0.885 66 K HN 0.460 nan 8.250 nan 0.000 0.545 67 I N 2.005 122.604 120.570 0.048 0.000 2.500 67 I HA 0.208 4.378 4.170 0.000 0.000 0.286 67 I C -0.682 175.510 176.117 0.125 0.000 1.063 67 I CA -1.177 60.181 61.300 0.097 0.000 1.062 67 I CB 1.953 40.037 38.000 0.139 0.000 1.223 67 I HN -0.261 nan 8.210 nan 0.000 0.435 68 V N 1.747 121.677 119.914 0.027 0.000 3.001 68 V HA 0.595 4.715 4.120 0.000 0.000 0.314 68 V C -0.498 175.377 176.094 -0.364 0.000 1.099 68 V CA -0.771 61.500 62.300 -0.049 0.000 0.989 68 V CB 2.092 33.877 31.823 -0.064 0.000 1.040 68 V HN 0.809 nan 8.190 nan 0.000 0.434 69 E N 1.461 121.459 120.200 -0.336 0.000 2.200 69 E HA 0.367 4.717 4.350 0.000 0.000 0.283 69 E C 0.007 176.412 176.600 -0.324 0.000 1.015 69 E CA -0.708 55.352 56.400 -0.567 0.000 0.819 69 E CB 1.377 30.979 29.700 -0.163 0.000 1.081 69 E HN 0.693 nan 8.360 nan 0.000 0.397 70 I N 2.557 122.911 120.570 -0.359 0.000 2.512 70 I HA 0.105 4.275 4.170 0.000 0.000 0.247 70 I C 0.742 176.772 176.117 -0.144 0.000 1.094 70 I CA 0.806 61.973 61.300 -0.222 0.000 1.427 70 I CB -0.401 37.456 38.000 -0.238 0.000 1.149 70 I HN 0.584 nan 8.210 nan 0.000 0.438 71 D N -1.163 119.153 120.400 -0.139 0.000 2.626 71 D HA 0.249 4.889 4.640 0.000 0.000 0.278 71 D C 0.736 177.088 176.300 0.086 0.000 1.211 71 D CA -0.566 53.442 54.000 0.012 0.000 0.903 71 D CB 1.832 42.698 40.800 0.111 0.000 1.408 71 D HN -0.248 nan 8.370 nan 0.000 0.454 72 R N -0.459 120.164 120.500 0.205 0.000 2.193 72 R HA -0.139 4.201 4.340 0.000 0.000 0.229 72 R C 1.011 177.495 176.300 0.307 0.000 1.110 72 R CA 1.321 57.557 56.100 0.226 0.000 0.988 72 R CB -0.106 30.295 30.300 0.168 0.000 0.871 72 R HN 0.440 nan 8.270 nan 0.000 0.458 73 H N -2.104 117.023 119.070 0.096 0.000 2.528 73 H HA 0.338 4.894 4.556 0.000 0.000 0.282 73 H C -0.225 175.169 175.328 0.110 0.000 1.097 73 H CA -0.400 55.728 56.048 0.133 0.000 1.121 73 H CB -0.052 29.782 29.762 0.119 0.000 1.590 73 H HN 0.039 nan 8.280 nan 0.000 0.553 74 I N 0.702 121.139 120.570 -0.221 0.000 2.610 74 I HA 0.524 4.694 4.170 0.000 0.000 0.289 74 I C -0.346 175.538 176.117 -0.388 0.000 1.163 74 I CA -0.832 60.286 61.300 -0.303 0.000 1.044 74 I CB 2.504 40.225 38.000 -0.464 0.000 1.251 74 I HN 0.295 nan 8.210 nan 0.000 0.424 75 G N 3.693 112.258 108.800 -0.391 0.000 2.680 75 G HA2 0.781 4.741 3.960 0.000 0.000 0.290 75 G HA3 0.781 4.741 3.960 0.000 0.000 0.290 75 G C -1.391 173.328 174.900 -0.301 0.000 1.355 75 G CA -0.676 43.929 45.100 -0.825 0.000 0.903 75 G HN 0.877 nan 8.290 nan 0.000 0.474 76 C N -1.349 117.806 119.300 -0.241 0.000 3.239 76 C HA 0.960 5.420 4.460 0.000 0.000 0.317 76 C C -0.127 174.853 174.990 -0.018 0.000 1.310 76 C CA -0.278 58.695 59.018 -0.075 0.000 1.371 76 C CB 1.075 28.761 27.740 -0.090 0.000 1.714 76 C HN 1.713 nan 8.230 nan 0.000 0.473 77 A N 3.304 126.129 122.820 0.008 0.000 2.374 77 A HA 0.930 5.250 4.320 0.000 0.000 0.317 77 A C -0.427 177.159 177.584 0.002 0.000 1.094 77 A CA -0.556 51.487 52.037 0.011 0.000 0.765 77 A CB 1.247 20.254 19.000 0.012 0.000 1.268 77 A HN 1.636 nan 8.150 nan 0.000 0.438 78 M N 0.325 119.924 119.600 -0.002 0.000 2.662 78 M HA 0.858 5.338 4.480 0.000 0.000 0.310 78 M C -0.571 175.731 176.300 0.003 0.000 1.204 78 M CA -0.551 54.748 55.300 -0.002 0.000 0.891 78 M CB 2.121 34.711 32.600 -0.016 0.000 1.732 78 M HN 0.615 nan 8.290 nan 0.000 0.467 79 S N 0.267 115.974 115.700 0.012 0.000 2.566 79 S HA 0.860 5.330 4.470 0.000 0.000 0.273 79 S C -0.496 174.118 174.600 0.024 0.000 1.157 79 S CA 0.569 58.777 58.200 0.013 0.000 0.938 79 S CB 1.465 64.669 63.200 0.007 0.000 1.087 79 S HN 1.702 nan 8.310 nan 0.000 0.474 80 G N 2.773 111.585 108.800 0.020 0.000 2.297 80 G HA2 -0.030 3.930 3.960 0.000 0.000 0.209 80 G HA3 -0.030 3.930 3.960 0.000 0.000 0.209 80 G C -1.299 173.615 174.900 0.023 0.000 1.267 80 G CA -0.573 44.544 45.100 0.027 0.000 1.127 80 G HN 1.092 nan 8.290 nan 0.000 0.498 81 L N 2.370 123.611 121.223 0.030 0.000 2.536 81 L HA 0.201 4.541 4.340 0.000 0.000 0.282 81 L C 2.327 179.213 176.870 0.026 0.000 1.174 81 L CA 0.437 55.294 54.840 0.029 0.000 0.989 81 L CB -0.252 41.830 42.059 0.038 0.000 1.311 81 L HN 0.869 nan 8.230 nan 0.000 0.455 82 T N -1.629 112.934 114.554 0.015 0.000 2.897 82 T HA -0.209 4.141 4.350 0.000 0.000 0.271 82 T C 1.866 176.570 174.700 0.007 0.000 1.084 82 T CA 0.964 63.068 62.100 0.006 0.000 1.123 82 T CB 0.058 68.927 68.868 0.003 0.000 0.865 82 T HN 0.621 nan 8.240 nan 0.000 0.496 83 A N 2.272 125.103 122.820 0.018 0.000 1.933 83 A HA -0.106 4.214 4.320 0.000 0.000 0.218 83 A C 2.128 179.733 177.584 0.034 0.000 1.175 83 A CA 1.670 53.720 52.037 0.022 0.000 0.628 83 A CB -0.849 18.167 19.000 0.027 0.000 0.814 83 A HN 0.436 nan 8.150 nan 0.000 0.444 84 D N 0.160 120.593 120.400 0.055 0.000 2.190 84 D HA -0.088 4.552 4.640 0.000 0.000 0.200 84 D C 2.012 178.318 176.300 0.010 0.000 0.992 84 D CA 1.461 55.528 54.000 0.112 0.000 0.854 84 D CB -0.303 40.606 40.800 0.182 0.000 0.936 84 D HN 0.450 nan 8.370 nan 0.000 0.462 85 A N 0.504 123.287 122.820 -0.061 0.000 2.172 85 A HA -0.121 4.199 4.320 0.000 0.000 0.216 85 A C 1.983 179.500 177.584 -0.112 0.000 1.154 85 A CA 0.620 52.568 52.037 -0.148 0.000 0.701 85 A CB -0.136 18.801 19.000 -0.104 0.000 0.789 85 A HN -0.014 nan 8.150 nan 0.000 0.465 86 R N 0.907 121.378 120.500 -0.048 0.000 2.082 86 R HA -0.144 4.196 4.340 0.000 0.000 0.234 86 R C 2.579 178.864 176.300 -0.025 0.000 1.136 86 R CA 1.975 58.060 56.100 -0.025 0.000 0.935 86 R CB -1.513 28.789 30.300 0.004 0.000 0.842 86 R HN 0.713 nan 8.270 nan 0.000 0.430 87 S N 0.558 116.257 115.700 -0.001 0.000 2.399 87 S HA -0.113 4.357 4.470 0.000 0.000 0.231 87 S C 2.163 176.753 174.600 -0.018 0.000 1.022 87 S CA 1.206 59.423 58.200 0.028 0.000 0.983 87 S CB -0.309 62.956 63.200 0.109 0.000 0.803 87 S HN 0.217 nan 8.310 nan 0.000 0.480 88 M N 0.993 120.495 119.600 -0.163 0.000 2.159 88 M HA 0.046 4.526 4.480 0.000 0.000 0.263 88 M C 2.139 178.388 176.300 -0.085 0.000 1.063 88 M CA 1.502 56.667 55.300 -0.225 0.000 1.110 88 M CB -0.686 31.644 32.600 -0.449 0.000 1.374 88 M HN 0.316 nan 8.290 nan 0.000 0.411 89 I N -0.367 120.151 120.570 -0.086 0.000 2.439 89 I HA -0.194 3.976 4.170 0.000 0.000 0.251 89 I C 2.437 178.532 176.117 -0.038 0.000 1.139 89 I CA 0.899 62.157 61.300 -0.069 0.000 1.438 89 I CB -0.461 37.494 38.000 -0.075 0.000 1.085 89 I HN 0.274 nan 8.210 nan 0.000 0.427 90 E N 1.311 121.505 120.200 -0.009 0.000 2.031 90 E HA -0.310 4.040 4.350 0.000 0.000 0.193 90 E C 2.127 178.739 176.600 0.019 0.000 0.994 90 E CA 1.895 58.299 56.400 0.006 0.000 0.800 90 E CB -0.359 29.358 29.700 0.028 0.000 0.752 90 E HN 0.498 nan 8.360 nan 0.000 0.447 91 H N -0.241 118.808 119.070 -0.036 0.000 2.319 91 H HA -0.105 4.451 4.556 0.000 0.000 0.297 91 H C 1.781 177.080 175.328 -0.050 0.000 1.097 91 H CA 2.659 58.689 56.048 -0.029 0.000 1.285 91 H CB -0.509 29.242 29.762 -0.018 0.000 1.368 91 H HN 0.245 nan 8.280 nan 0.000 0.495 92 A N 0.779 123.582 122.820 -0.029 0.000 1.883 92 A HA -0.195 4.125 4.320 0.000 0.000 0.217 92 A C 2.469 179.966 177.584 -0.145 0.000 1.186 92 A CA 1.835 53.807 52.037 -0.109 0.000 0.624 92 A CB -0.531 18.420 19.000 -0.081 0.000 0.822 92 A HN 0.532 nan 8.150 nan 0.000 0.444 93 R N -1.169 119.264 120.500 -0.111 0.000 2.075 93 R HA -0.067 4.273 4.340 0.000 0.000 0.232 93 R C 2.241 178.479 176.300 -0.103 0.000 1.126 93 R CA 1.724 57.766 56.100 -0.096 0.000 0.963 93 R CB -0.696 29.561 30.300 -0.071 0.000 0.858 93 R HN 0.504 nan 8.270 nan 0.000 0.435 94 T N 0.800 115.280 114.554 -0.123 0.000 2.821 94 T HA -0.098 4.252 4.350 0.000 0.000 0.267 94 T C 1.883 176.478 174.700 -0.176 0.000 1.046 94 T CA 1.301 63.321 62.100 -0.133 0.000 1.139 94 T CB -0.134 68.662 68.868 -0.121 0.000 0.871 94 T HN 0.373 nan 8.240 nan 0.000 0.454 95 A N 1.497 124.168 122.820 -0.248 0.000 1.873 95 A HA 0.209 4.529 4.320 0.000 0.000 0.215 95 A C 2.662 180.181 177.584 -0.107 0.000 1.186 95 A CA 1.733 53.637 52.037 -0.222 0.000 0.616 95 A CB -1.183 17.634 19.000 -0.305 0.000 0.823 95 A HN 0.484 nan 8.150 nan 0.000 0.442 96 A N -0.530 122.231 122.820 -0.098 0.000 1.883 96 A HA -0.049 4.271 4.320 0.000 0.000 0.217 96 A C 2.256 179.845 177.584 0.008 0.000 1.186 96 A CA 1.991 54.012 52.037 -0.028 0.000 0.624 96 A CB -1.035 17.950 19.000 -0.025 0.000 0.822 96 A HN 0.410 nan 8.150 nan 0.000 0.444 97 V N -0.576 119.315 119.914 -0.038 0.000 2.307 97 V HA -0.215 3.905 4.120 0.000 0.000 0.245 97 V C 2.747 178.781 176.094 -0.100 0.000 1.045 97 V CA 2.465 64.736 62.300 -0.049 0.000 1.024 97 V CB -1.235 30.550 31.823 -0.062 0.000 0.651 97 V HN 0.601 nan 8.190 nan 0.000 0.449 98 T N -1.208 113.247 114.554 -0.165 0.000 2.746 98 T HA -0.265 4.085 4.350 0.000 0.000 0.267 98 T C 1.861 176.363 174.700 -0.330 0.000 1.039 98 T CA 2.130 64.013 62.100 -0.361 0.000 1.142 98 T CB -0.371 68.272 68.868 -0.374 0.000 0.866 98 T HN 0.707 nan 8.240 nan 0.000 0.444 99 H N 1.475 120.460 119.070 -0.141 0.000 2.352 99 H HA -0.032 4.524 4.556 0.000 0.000 0.299 99 H C 2.413 177.800 175.328 0.099 0.000 1.097 99 H CA 1.775 57.852 56.048 0.048 0.000 1.311 99 H CB -0.208 29.566 29.762 0.021 0.000 1.377 99 H HN 0.215 nan 8.280 nan 0.000 0.504 100 N N 0.069 118.828 118.700 0.098 0.000 2.120 100 N HA -0.155 4.585 4.740 0.000 0.000 0.188 100 N C 2.056 177.560 175.510 -0.009 0.000 1.024 100 N CA 1.266 54.354 53.050 0.063 0.000 0.852 100 N CB -0.181 38.333 38.487 0.044 0.000 1.003 100 N HN 0.393 nan 8.380 nan 0.000 0.424 101 L N 0.751 121.923 121.223 -0.085 0.000 2.017 101 L HA -0.144 4.196 4.340 0.000 0.000 0.208 101 L C 1.698 178.587 176.870 0.032 0.000 1.073 101 L CA 1.663 56.458 54.840 -0.075 0.000 0.745 101 L CB -1.015 40.932 42.059 -0.187 0.000 0.894 101 L HN 0.189 nan 8.230 nan 0.000 0.432 102 Y N -2.117 118.098 120.300 -0.142 0.000 2.519 102 Y HA -0.002 4.548 4.550 0.000 0.000 0.287 102 Y C 1.358 176.877 175.900 -0.635 0.000 1.128 102 Y CA 0.300 58.191 58.100 -0.348 0.000 1.282 102 Y CB -0.578 37.667 38.460 -0.359 0.000 1.027 102 Y HN 0.266 nan 8.280 nan 0.000 0.551 103 Y N -1.214 119.021 120.300 -0.109 0.000 2.563 103 Y HA 0.205 4.755 4.550 0.000 0.000 0.250 103 Y C 0.340 176.197 175.900 -0.072 0.000 1.126 103 Y CA -0.639 57.373 58.100 -0.147 0.000 1.231 103 Y CB 0.525 38.776 38.460 -0.349 0.000 1.288 103 Y HN -0.075 nan 8.280 nan 0.000 0.537 104 D N 2.310 122.745 120.400 0.058 0.000 2.689 104 D HA -0.215 4.425 4.640 0.000 0.000 0.237 104 D C -0.256 176.088 176.300 0.074 0.000 1.148 104 D CA 1.714 55.743 54.000 0.049 0.000 0.656 104 D CB -0.693 40.124 40.800 0.030 0.000 1.050 104 D HN 0.737 nan 8.370 nan 0.000 0.426 105 E N -1.573 118.692 120.200 0.109 0.000 2.429 105 E HA 0.484 4.834 4.350 0.000 0.000 0.280 105 E C -1.432 175.258 176.600 0.151 0.000 1.068 105 E CA -1.122 55.346 56.400 0.113 0.000 0.837 105 E CB 0.564 30.348 29.700 0.140 0.000 1.357 105 E HN -0.118 nan 8.360 nan 0.000 0.455 106 D N 0.924 121.348 120.400 0.041 0.000 2.302 106 D HA 0.280 4.920 4.640 0.000 0.000 0.248 106 D C -0.395 175.900 176.300 -0.008 0.000 1.094 106 D CA -0.324 53.648 54.000 -0.047 0.000 0.897 106 D CB 1.201 41.796 40.800 -0.343 0.000 1.200 106 D HN 0.459 nan 8.370 nan 0.000 0.429 107 I N 1.758 122.317 120.570 -0.019 0.000 2.556 107 I HA 0.005 4.175 4.170 0.000 0.000 0.284 107 I C 0.380 176.423 176.117 -0.123 0.000 1.114 107 I CA -0.194 60.915 61.300 -0.318 0.000 1.418 107 I CB 0.151 38.001 38.000 -0.251 0.000 1.394 107 I HN 0.191 nan 8.210 nan 0.000 0.552 108 N N 4.511 123.067 118.700 -0.241 0.000 2.454 108 N HA 0.001 4.741 4.740 0.000 0.000 0.254 108 N C 1.104 176.514 175.510 -0.167 0.000 1.228 108 N CA -0.424 52.538 53.050 -0.146 0.000 0.900 108 N CB 1.254 39.645 38.487 -0.159 0.000 1.089 108 N HN 0.515 nan 8.380 nan 0.000 0.449 109 V N 1.758 121.600 119.914 -0.120 0.000 2.332 109 V HA -0.236 3.884 4.120 0.000 0.000 0.248 109 V C 2.215 178.084 176.094 -0.376 0.000 1.055 109 V CA 1.643 63.846 62.300 -0.162 0.000 1.038 109 V CB -0.556 31.284 31.823 0.028 0.000 0.651 109 V HN 0.773 nan 8.190 nan 0.000 0.450 110 E N 0.128 120.102 120.200 -0.378 0.000 2.077 110 E HA -0.186 4.164 4.350 0.000 0.000 0.193 110 E C 2.398 178.645 176.600 -0.589 0.000 0.989 110 E CA 1.565 57.532 56.400 -0.722 0.000 0.800 110 E CB -0.030 29.494 29.700 -0.293 0.000 0.746 110 E HN 0.615 nan 8.360 nan 0.000 0.452 111 S N 1.535 117.025 115.700 -0.350 0.000 2.356 111 S HA -0.144 4.326 4.470 0.000 0.000 0.223 111 S C 1.874 176.295 174.600 -0.297 0.000 1.032 111 S CA 0.765 58.800 58.200 -0.275 0.000 1.005 111 S CB -0.361 62.694 63.200 -0.242 0.000 0.867 111 S HN 0.339 nan 8.310 nan 0.000 0.449 112 L N 1.960 122.993 121.223 -0.317 0.000 2.043 112 L HA -0.165 4.175 4.340 0.000 0.000 0.212 112 L C 2.038 178.716 176.870 -0.320 0.000 1.075 112 L CA 2.039 56.713 54.840 -0.276 0.000 0.752 112 L CB -1.884 40.015 42.059 -0.266 0.000 0.891 112 L HN 0.314 nan 8.230 nan 0.000 0.432 113 T N -0.303 113.933 114.554 -0.531 0.000 2.674 113 T HA -0.234 4.116 4.350 0.000 0.000 0.265 113 T C 1.727 176.077 174.700 -0.585 0.000 1.039 113 T CA 1.658 63.347 62.100 -0.686 0.000 1.150 113 T CB -0.197 67.886 68.868 -1.309 0.000 0.864 113 T HN 0.295 nan 8.240 nan 0.000 0.427 114 Q N 1.297 120.741 119.800 -0.593 0.000 2.152 114 Q HA -0.103 4.237 4.340 0.000 0.000 0.206 114 Q C 2.406 178.381 176.000 -0.042 0.000 0.985 114 Q CA 1.990 57.697 55.803 -0.160 0.000 0.863 114 Q CB -0.836 27.878 28.738 -0.041 0.000 0.904 114 Q HN 0.461 nan 8.270 nan 0.000 0.422 115 S N -1.558 114.102 115.700 -0.066 0.000 2.356 115 S HA -0.102 4.368 4.470 0.000 0.000 0.223 115 S C 1.833 176.517 174.600 0.139 0.000 1.032 115 S CA 1.330 59.575 58.200 0.075 0.000 1.005 115 S CB -0.376 62.854 63.200 0.050 0.000 0.867 115 S HN 0.297 nan 8.310 nan 0.000 0.449 116 V N 1.157 121.102 119.914 0.052 0.000 2.295 116 V HA -0.192 3.928 4.120 0.000 0.000 0.246 116 V C 2.688 178.780 176.094 -0.003 0.000 1.049 116 V CA 1.837 64.153 62.300 0.026 0.000 1.024 116 V CB -1.102 30.693 31.823 -0.046 0.000 0.648 116 V HN 0.668 nan 8.190 nan 0.000 0.447 117 C N 0.209 119.521 119.300 0.019 0.000 2.411 117 C HA -0.154 4.306 4.460 0.000 0.000 0.279 117 C C 2.378 177.421 174.990 0.087 0.000 1.288 117 C CA 0.806 59.878 59.018 0.091 0.000 1.764 117 C CB -1.171 26.689 27.740 0.200 0.000 1.974 117 C HN 0.584 nan 8.230 nan 0.000 0.498 118 D N 0.761 121.196 120.400 0.059 0.000 2.309 118 D HA -0.044 4.596 4.640 0.000 0.000 0.212 118 D C 1.879 178.192 176.300 0.021 0.000 0.968 118 D CA 0.880 54.906 54.000 0.043 0.000 0.882 118 D CB -0.202 40.626 40.800 0.047 0.000 0.918 118 D HN 0.520 nan 8.370 nan 0.000 0.503 119 L N -0.239 120.992 121.223 0.012 0.000 2.307 119 L HA 0.148 4.488 4.340 0.000 0.000 0.211 119 L C 2.485 179.468 176.870 0.189 0.000 1.099 119 L CA 0.367 55.238 54.840 0.051 0.000 0.816 119 L CB -0.482 41.600 42.059 0.037 0.000 0.952 119 L HN -0.099 nan 8.230 nan 0.000 0.455 120 A N 1.518 124.485 122.820 0.245 0.000 1.882 120 A HA -0.253 4.067 4.320 0.000 0.000 0.220 120 A C 2.054 179.823 177.584 0.308 0.000 1.253 120 A CA 2.000 54.214 52.037 0.294 0.000 0.664 120 A CB -1.063 18.072 19.000 0.224 0.000 0.838 120 A HN 0.418 nan 8.150 nan 0.000 0.460 121 L N -0.688 120.666 121.223 0.218 0.000 2.645 121 L HA 0.040 4.380 4.340 0.000 0.000 0.235 121 L C 1.054 177.814 176.870 -0.185 0.000 1.150 121 L CA -0.085 54.812 54.840 0.095 0.000 0.911 121 L CB -0.301 41.717 42.059 -0.069 0.000 1.077 121 L HN 0.299 nan 8.230 nan 0.000 0.438 122 R N 1.254 121.766 120.500 0.020 0.000 4.624 122 R HA 0.125 4.465 4.340 0.000 0.000 0.214 122 R C -0.515 175.780 176.300 -0.008 0.000 2.026 122 R CA 0.037 56.107 56.100 -0.049 0.000 1.676 122 R CB -0.541 29.754 30.300 -0.009 0.000 1.291 122 R HN 0.166 nan 8.270 nan 0.000 0.739 126 R N 1.914 122.385 120.500 -0.047 0.000 2.488 126 R HA 0.125 4.465 4.340 0.000 0.000 0.306 126 R C -0.341 175.937 176.300 -0.037 0.000 1.271 126 R CA -0.325 55.740 56.100 -0.058 0.000 1.022 126 R CB -0.145 30.084 30.300 -0.118 0.000 1.054 126 R HN 0.086 nan 8.270 nan 0.000 0.500 127 L N 5.034 126.246 121.223 -0.019 0.000 2.264 127 L HA 0.476 4.816 4.340 0.000 0.000 0.287 127 L C -0.709 176.156 176.870 -0.007 0.000 1.039 127 L CA -0.484 54.351 54.840 -0.008 0.000 0.829 127 L CB 0.695 42.753 42.059 -0.003 0.000 1.211 127 L HN 0.819 nan 8.230 nan 0.000 0.427 128 M N 3.169 122.768 119.600 -0.002 0.000 2.438 128 M HA 0.046 4.526 4.480 0.000 0.000 0.215 128 M C 0.309 176.616 176.300 0.012 0.000 0.924 128 M CA 0.133 55.420 55.300 -0.022 0.000 0.783 128 M CB 1.367 33.926 32.600 -0.069 0.000 2.350 128 M HN 0.593 nan 8.290 nan 0.000 0.448 129 S N 3.750 119.444 115.700 -0.010 0.000 2.469 129 S HA 0.020 4.490 4.470 0.000 0.000 0.238 129 S C 0.507 175.104 174.600 -0.004 0.000 0.998 129 S CA 0.971 59.175 58.200 0.006 0.000 0.957 129 S CB -0.170 63.026 63.200 -0.007 0.000 0.764 129 S HN 0.802 nan 8.310 nan 0.000 0.514 130 R N -1.039 119.402 120.500 -0.098 0.000 2.752 130 R HA 0.672 5.012 4.340 0.000 0.000 0.271 130 R C -3.707 172.258 176.300 -0.559 0.000 1.026 130 R CA -2.155 53.791 56.100 -0.256 0.000 0.901 130 R CB 0.018 30.209 30.300 -0.181 0.000 1.243 130 R HN -0.036 nan 8.270 nan 0.000 0.463 131 P HA 0.191 nan 4.420 nan 0.000 0.274 131 P C -0.902 176.108 177.300 -0.483 0.000 1.256 131 P CA -0.392 62.135 63.100 -0.955 0.000 0.795 131 P CB 0.312 31.433 31.700 -0.965 0.000 1.038 132 F N -0.534 119.301 119.950 -0.191 0.000 2.418 132 F HA 0.361 4.888 4.527 0.000 0.000 0.341 132 F C 1.813 177.564 175.800 -0.082 0.000 1.120 132 F CA 0.184 58.125 58.000 -0.098 0.000 1.232 132 F CB 0.275 39.242 39.000 -0.055 0.000 1.175 132 F HN 0.286 nan 8.300 nan 0.000 0.569 133 G N 1.683 110.579 108.800 0.161 0.000 4.125 133 G HA2 0.419 4.379 3.960 0.000 0.000 0.301 133 G HA3 0.419 4.379 3.960 0.000 0.000 0.301 133 G C -1.223 173.725 174.900 0.080 0.000 1.273 133 G CA -0.101 45.050 45.100 0.084 0.000 1.095 133 G HN 0.498 nan 8.290 nan 0.000 0.582 134 V N -0.461 119.507 119.914 0.091 0.000 2.932 134 V HA 0.850 4.970 4.120 0.000 0.000 0.307 134 V C -0.937 175.184 176.094 0.046 0.000 1.147 134 V CA -0.413 61.916 62.300 0.049 0.000 0.951 134 V CB 1.959 33.787 31.823 0.009 0.000 1.031 134 V HN 0.535 nan 8.190 nan 0.000 0.426 135 A N 5.905 128.763 122.820 0.064 0.000 2.288 135 A HA 1.020 5.340 4.320 0.000 0.000 0.328 135 A C -1.281 176.355 177.584 0.088 0.000 1.123 135 A CA -0.771 51.329 52.037 0.106 0.000 0.861 135 A CB 1.487 20.621 19.000 0.223 0.000 1.272 135 A HN 0.994 nan 8.150 nan 0.000 0.490 136 L N -0.164 121.139 121.223 0.133 0.000 2.434 136 L HA 0.472 4.812 4.340 0.000 0.000 0.260 136 L C -1.299 175.671 176.870 0.166 0.000 0.983 136 L CA -0.360 54.535 54.840 0.092 0.000 0.820 136 L CB 2.056 44.124 42.059 0.016 0.000 1.361 136 L HN 0.545 nan 8.230 nan 0.000 0.410 137 L N 3.606 124.887 121.223 0.098 0.000 2.295 137 L HA 0.515 4.855 4.340 0.000 0.000 0.281 137 L C -0.704 176.216 176.870 0.083 0.000 1.018 137 L CA -0.323 54.579 54.840 0.104 0.000 0.841 137 L CB 1.596 43.671 42.059 0.027 0.000 1.218 137 L HN 0.444 nan 8.230 nan 0.000 0.424 138 I N 3.374 124.019 120.570 0.125 0.000 2.304 138 I HA 0.459 4.629 4.170 0.000 0.000 0.291 138 I C 0.338 176.536 176.117 0.136 0.000 1.018 138 I CA 0.152 61.499 61.300 0.079 0.000 1.260 138 I CB 1.516 39.537 38.000 0.036 0.000 1.390 138 I HN 0.597 nan 8.210 nan 0.000 0.475 139 A N 4.879 127.751 122.820 0.085 0.000 2.331 139 A HA 0.964 5.284 4.320 0.000 0.000 0.320 139 A C -0.083 177.572 177.584 0.117 0.000 1.138 139 A CA -0.284 51.828 52.037 0.126 0.000 0.790 139 A CB 1.307 20.387 19.000 0.133 0.000 1.206 139 A HN 0.815 nan 8.150 nan 0.000 0.470 140 G N 0.416 109.313 108.800 0.162 0.000 2.554 140 G HA2 0.561 4.521 3.960 0.000 0.000 0.306 140 G HA3 0.561 4.521 3.960 0.000 0.000 0.306 140 G C -1.738 173.306 174.900 0.241 0.000 1.320 140 G CA -0.404 44.782 45.100 0.143 0.000 0.800 140 G HN 1.157 nan 8.290 nan 0.000 0.481 141 H N 0.152 119.278 119.070 0.092 0.000 2.894 141 H HA 0.627 5.183 4.556 0.000 0.000 0.367 141 H C -1.769 173.603 175.328 0.074 0.000 1.144 141 H CA -0.159 55.891 56.048 0.004 0.000 1.180 141 H CB 2.625 32.282 29.762 -0.174 0.000 1.758 141 H HN 0.793 nan 8.280 nan 0.000 0.541 142 D N 1.816 121.736 120.400 -0.800 0.000 2.583 142 D HA 0.407 5.047 4.640 0.000 0.000 0.248 142 D C 0.390 176.318 176.300 -0.619 0.000 1.209 142 D CA -0.302 53.417 54.000 -0.468 0.000 0.848 142 D CB 1.019 41.737 40.800 -0.137 0.000 1.431 142 D HN 0.429 nan 8.370 nan 0.000 0.436 143 A N 0.226 122.884 122.820 -0.269 0.000 2.070 143 A HA -0.121 4.199 4.320 0.000 0.000 0.220 143 A C 1.249 178.763 177.584 -0.117 0.000 1.159 143 A CA 1.221 53.171 52.037 -0.145 0.000 0.656 143 A CB -0.608 18.362 19.000 -0.050 0.000 0.800 143 A HN 0.633 nan 8.150 nan 0.000 0.453 144 D N -0.732 119.597 120.400 -0.119 0.000 2.355 144 D HA 0.134 4.774 4.640 0.000 0.000 0.218 144 D C 1.093 177.358 176.300 -0.058 0.000 1.004 144 D CA 1.048 55.007 54.000 -0.068 0.000 0.880 144 D CB 0.403 41.172 40.800 -0.052 0.000 0.911 144 D HN 0.486 nan 8.370 nan 0.000 0.528 145 G N -0.544 108.142 108.800 -0.191 0.000 3.187 145 G HA2 0.274 4.234 3.960 0.000 0.000 0.175 145 G HA3 0.274 4.234 3.960 0.000 0.000 0.175 145 G C -1.270 173.527 174.900 -0.173 0.000 1.112 145 G CA -0.632 44.316 45.100 -0.254 0.000 0.821 145 G HN -0.050 nan 8.290 nan 0.000 0.636 146 Y N 1.495 121.937 120.300 0.237 0.000 2.442 146 Y HA 0.512 5.062 4.550 0.000 0.000 0.330 146 Y C 0.800 176.757 175.900 0.094 0.000 1.129 146 Y CA 0.405 58.625 58.100 0.200 0.000 1.365 146 Y CB 0.801 39.373 38.460 0.187 0.000 1.233 146 Y HN 0.230 nan 8.280 nan 0.000 0.529 147 Q N 2.406 122.342 119.800 0.225 0.000 2.379 147 Q HA 0.629 4.969 4.340 0.000 0.000 0.278 147 Q C -1.901 174.106 176.000 0.011 0.000 1.068 147 Q CA -1.176 54.657 55.803 0.050 0.000 0.816 147 Q CB 3.040 31.836 28.738 0.097 0.000 1.387 147 Q HN 0.555 nan 8.270 nan 0.000 0.413 148 L N 1.757 122.858 121.223 -0.203 0.000 2.385 148 L HA 0.685 5.025 4.340 0.000 0.000 0.273 148 L C -2.002 174.686 176.870 -0.304 0.000 0.990 148 L CA -0.166 54.611 54.840 -0.105 0.000 0.821 148 L CB 1.169 43.203 42.059 -0.043 0.000 1.279 148 L HN 0.545 nan 8.230 nan 0.000 0.412 149 F N 3.175 123.203 119.950 0.130 0.000 2.563 149 F HA 0.463 4.990 4.527 0.000 0.000 0.316 149 F C -0.366 175.599 175.800 0.275 0.000 1.076 149 F CA -0.519 57.596 58.000 0.191 0.000 0.921 149 F CB 1.755 40.766 39.000 0.017 0.000 1.209 149 F HN 0.507 nan 8.300 nan 0.000 0.462 150 H N 1.735 121.092 119.070 0.479 0.000 2.587 150 H HA 0.783 5.339 4.556 0.000 0.000 0.325 150 H C -1.537 174.019 175.328 0.381 0.000 1.012 150 H CA -0.829 55.434 56.048 0.359 0.000 1.213 150 H CB 1.200 31.208 29.762 0.410 0.000 1.431 150 H HN 0.798 nan 8.280 nan 0.000 0.492 151 A N 5.362 128.287 122.820 0.175 0.000 2.318 151 A HA 0.387 4.707 4.320 0.000 0.000 0.317 151 A C -0.623 176.933 177.584 -0.046 0.000 1.159 151 A CA -0.753 51.330 52.037 0.076 0.000 0.799 151 A CB 1.215 20.256 19.000 0.068 0.000 1.194 151 A HN 0.858 nan 8.150 nan 0.000 0.479 152 E N 2.446 122.607 120.200 -0.064 0.000 2.249 152 E HA 0.343 4.693 4.350 0.000 0.000 0.263 152 E C -2.067 174.567 176.600 0.055 0.000 0.950 152 E CA -1.956 54.424 56.400 -0.034 0.000 0.827 152 E CB 1.376 31.032 29.700 -0.074 0.000 1.220 152 E HN 0.324 nan 8.360 nan 0.000 0.411 153 P HA -0.149 nan 4.420 nan 0.000 0.231 153 P C 1.042 178.403 177.300 0.102 0.000 1.158 153 P CA 1.014 64.189 63.100 0.126 0.000 0.763 153 P CB 0.115 31.866 31.700 0.084 0.000 0.805 154 S N -1.916 113.830 115.700 0.078 0.000 2.428 154 S HA 0.112 4.582 4.470 0.000 0.000 0.230 154 S C 1.837 176.491 174.600 0.090 0.000 1.014 154 S CA 0.972 59.218 58.200 0.077 0.000 0.957 154 S CB -1.129 62.101 63.200 0.050 0.000 0.784 154 S HN 0.273 nan 8.310 nan 0.000 0.499 155 G N 0.805 109.661 108.800 0.093 0.000 2.201 155 G HA2 -0.186 3.774 3.960 0.000 0.000 0.212 155 G HA3 -0.186 3.774 3.960 0.000 0.000 0.212 155 G C 0.241 175.179 174.900 0.064 0.000 0.994 155 G CA 0.172 45.329 45.100 0.094 0.000 0.644 155 G HN 1.166 nan 8.290 nan 0.000 0.508 156 T N -0.731 113.836 114.554 0.022 0.000 2.912 156 T HA 0.847 5.197 4.350 0.000 0.000 0.280 156 T C -0.287 174.423 174.700 0.017 0.000 0.989 156 T CA -0.131 61.917 62.100 -0.087 0.000 0.995 156 T CB 2.189 70.973 68.868 -0.140 0.000 1.077 156 T HN 1.600 nan 8.240 nan 0.000 0.531 157 F N -1.369 118.505 119.950 -0.126 0.000 2.654 157 F HA 0.785 5.312 4.527 0.000 0.000 0.308 157 F C -2.228 173.525 175.800 -0.079 0.000 1.108 157 F CA -1.904 56.083 58.000 -0.021 0.000 0.957 157 F CB 0.917 39.928 39.000 0.019 0.000 1.309 157 F HN 0.629 nan 8.300 nan 0.000 0.446 158 Y N 0.910 121.461 120.300 0.418 0.000 2.576 158 Y HA 0.634 5.184 4.550 0.000 0.000 0.346 158 Y C -0.437 175.604 175.900 0.236 0.000 1.018 158 Y CA -1.083 57.118 58.100 0.168 0.000 1.050 158 Y CB 2.171 40.539 38.460 -0.152 0.000 1.280 158 Y HN 0.829 nan 8.280 nan 0.000 0.474 159 R N 1.777 122.341 120.500 0.106 0.000 2.346 159 R HA 0.527 4.867 4.340 0.000 0.000 0.311 159 R C -1.954 174.153 176.300 -0.323 0.000 0.983 159 R CA -0.319 55.620 56.100 -0.269 0.000 0.880 159 R CB 0.685 30.770 30.300 -0.359 0.000 1.100 159 R HN 0.739 nan 8.270 nan 0.000 0.453 160 Y N 1.394 121.566 120.300 -0.214 0.000 2.602 160 Y HA 0.277 4.827 4.550 0.000 0.000 0.342 160 Y C 0.709 176.409 175.900 -0.333 0.000 1.029 160 Y CA -0.762 57.200 58.100 -0.231 0.000 1.080 160 Y CB 2.293 40.642 38.460 -0.184 0.000 1.284 160 Y HN 0.648 nan 8.280 nan 0.000 0.485 161 N N 0.438 118.939 118.700 -0.332 0.000 2.409 161 N HA 0.383 5.123 4.740 0.000 0.000 0.174 161 N C -0.635 174.516 175.510 -0.599 0.000 1.037 161 N CA 0.532 53.173 53.050 -0.682 0.000 0.898 161 N CB 0.525 37.975 38.487 -1.729 0.000 1.010 161 N HN 0.552 nan 8.380 nan 0.000 0.445 162 A N 0.450 123.007 122.820 -0.440 0.000 2.566 162 A HA 0.687 5.007 4.320 0.000 0.000 0.297 162 A C -1.551 175.866 177.584 -0.278 0.000 1.059 162 A CA -0.535 51.337 52.037 -0.275 0.000 0.691 162 A CB 1.701 20.558 19.000 -0.239 0.000 1.282 162 A HN -0.005 nan 8.150 nan 0.000 0.401 163 K N 0.448 120.661 120.400 -0.311 0.000 2.557 163 K HA 0.770 5.090 4.320 0.000 0.000 0.261 163 K C -1.416 174.962 176.600 -0.370 0.000 0.932 163 K CA 0.473 56.442 56.287 -0.530 0.000 0.829 163 K CB 2.017 33.979 32.500 -0.897 0.000 1.358 163 K HN 1.792 nan 8.250 nan 0.000 0.430 164 A N 4.578 127.183 122.820 -0.359 0.000 2.356 164 A HA 0.803 5.123 4.320 0.000 0.000 0.310 164 A C -0.834 176.589 177.584 -0.270 0.000 1.075 164 A CA -0.779 51.111 52.037 -0.245 0.000 0.746 164 A CB 0.213 19.119 19.000 -0.158 0.000 1.221 164 A HN 0.776 nan 8.150 nan 0.000 0.443 165 I N -0.346 120.091 120.570 -0.221 0.000 2.689 165 I HA 0.978 5.148 4.170 0.000 0.000 0.299 165 I C 0.202 176.268 176.117 -0.086 0.000 1.059 165 I CA -0.326 60.867 61.300 -0.177 0.000 1.055 165 I CB 2.288 40.167 38.000 -0.203 0.000 1.243 165 I HN 1.580 nan 8.210 nan 0.000 0.425 166 G N 3.230 112.003 108.800 -0.046 0.000 2.384 166 G HA2 -0.108 3.852 3.960 0.000 0.000 0.668 166 G HA3 -0.108 3.852 3.960 0.000 0.000 0.668 166 G C 0.274 175.162 174.900 -0.020 0.000 1.280 166 G CA -0.110 44.976 45.100 -0.024 0.000 0.992 166 G HN 1.309 nan 8.290 nan 0.000 0.512 167 S N -1.062 114.630 115.700 -0.012 0.000 2.380 167 S HA -0.015 4.455 4.470 0.000 0.000 0.229 167 S C 2.360 176.951 174.600 -0.015 0.000 1.043 167 S CA 2.405 60.599 58.200 -0.010 0.000 1.038 167 S CB -0.527 62.669 63.200 -0.007 0.000 0.872 167 S HN 2.181 nan 8.310 nan 0.000 0.456 168 G N 1.197 109.983 108.800 -0.022 0.000 2.985 168 G HA2 0.168 4.128 3.960 0.000 0.000 0.209 168 G HA3 0.168 4.128 3.960 0.000 0.000 0.209 168 G C 1.401 176.280 174.900 -0.035 0.000 1.165 168 G CA 0.560 45.646 45.100 -0.024 0.000 0.776 168 G HN 0.686 nan 8.290 nan 0.000 0.541 169 S N 2.581 118.254 115.700 -0.046 0.000 2.434 169 S HA -0.337 4.133 4.470 0.000 0.000 0.240 169 S C 2.188 176.754 174.600 -0.058 0.000 1.052 169 S CA 2.035 60.195 58.200 -0.067 0.000 1.198 169 S CB -0.739 62.413 63.200 -0.079 0.000 1.124 169 S HN 0.514 nan 8.310 nan 0.000 0.426 170 E N 2.808 122.984 120.200 -0.040 0.000 2.136 170 E HA -0.190 4.160 4.350 0.000 0.000 0.208 170 E C 2.143 178.728 176.600 -0.026 0.000 1.035 170 E CA 2.005 58.388 56.400 -0.029 0.000 0.838 170 E CB -1.707 27.984 29.700 -0.014 0.000 0.748 170 E HN 0.650 nan 8.360 nan 0.000 0.459 171 G N 1.140 109.926 108.800 -0.023 0.000 2.404 171 G HA2 -0.038 3.922 3.960 0.000 0.000 0.214 171 G HA3 -0.038 3.922 3.960 0.000 0.000 0.214 171 G C 1.887 176.774 174.900 -0.022 0.000 1.189 171 G CA 1.763 46.853 45.100 -0.017 0.000 0.789 171 G HN 0.560 nan 8.290 nan 0.000 0.533 172 A N 0.098 122.899 122.820 -0.031 0.000 1.940 172 A HA -0.114 4.206 4.320 0.000 0.000 0.219 172 A C 2.311 179.869 177.584 -0.044 0.000 1.176 172 A CA 2.339 54.355 52.037 -0.035 0.000 0.631 172 A CB -0.416 18.555 19.000 -0.047 0.000 0.814 172 A HN 0.404 nan 8.150 nan 0.000 0.446 173 Q N -0.216 119.548 119.800 -0.060 0.000 2.079 173 Q HA 0.008 4.348 4.340 0.000 0.000 0.200 173 Q C 2.119 178.098 176.000 -0.035 0.000 0.974 173 Q CA 2.045 57.804 55.803 -0.073 0.000 0.840 173 Q CB -0.677 28.004 28.738 -0.094 0.000 0.898 173 Q HN 0.554 nan 8.270 nan 0.000 0.430 174 A N 0.190 122.997 122.820 -0.022 0.000 1.908 174 A HA -0.265 4.055 4.320 0.000 0.000 0.218 174 A C 2.040 179.627 177.584 0.006 0.000 1.181 174 A CA 1.938 53.971 52.037 -0.005 0.000 0.627 174 A CB -0.813 18.185 19.000 -0.005 0.000 0.818 174 A HN 0.558 nan 8.150 nan 0.000 0.445 175 E N 0.117 120.319 120.200 0.002 0.000 2.023 175 E HA -0.178 4.172 4.350 0.000 0.000 0.196 175 E C 1.854 178.473 176.600 0.032 0.000 1.003 175 E CA 1.513 57.921 56.400 0.013 0.000 0.809 175 E CB -0.444 29.260 29.700 0.006 0.000 0.755 175 E HN 0.549 nan 8.360 nan 0.000 0.449 176 L N 0.358 121.597 121.223 0.028 0.000 2.051 176 L HA -0.241 4.099 4.340 0.000 0.000 0.214 176 L C 2.557 179.489 176.870 0.104 0.000 1.076 176 L CA 0.771 55.649 54.840 0.063 0.000 0.758 176 L CB -0.600 41.465 42.059 0.010 0.000 0.890 176 L HN 0.363 nan 8.230 nan 0.000 0.433 177 L N 0.071 121.331 121.223 0.062 0.000 2.137 177 L HA -0.260 4.080 4.340 0.000 0.000 0.213 177 L C 2.213 179.146 176.870 0.106 0.000 1.085 177 L CA 1.914 56.800 54.840 0.076 0.000 0.760 177 L CB -1.104 40.980 42.059 0.042 0.000 0.893 177 L HN 0.517 nan 8.230 nan 0.000 0.434 178 N N -1.014 117.737 118.700 0.084 0.000 2.420 178 N HA -0.073 4.667 4.740 0.000 0.000 0.185 178 N C 1.568 177.124 175.510 0.078 0.000 1.033 178 N CA 0.478 53.571 53.050 0.071 0.000 0.879 178 N CB -0.115 38.397 38.487 0.042 0.000 1.071 178 N HN 0.276 nan 8.380 nan 0.000 0.437 179 E N 0.517 120.765 120.200 0.080 0.000 2.118 179 E HA -0.157 4.193 4.350 0.000 0.000 0.195 179 E C 0.705 177.349 176.600 0.072 0.000 0.992 179 E CA 0.543 56.981 56.400 0.063 0.000 0.804 179 E CB -0.145 29.593 29.700 0.063 0.000 0.741 179 E HN 0.364 nan 8.360 nan 0.000 0.458 185 T N -1.333 113.170 114.554 -0.084 0.000 2.952 185 T HA 0.422 4.772 4.350 0.000 0.000 0.286 185 T C 0.669 175.341 174.700 -0.047 0.000 1.024 185 T CA -0.695 61.369 62.100 -0.059 0.000 1.029 185 T CB 1.767 70.606 68.868 -0.048 0.000 1.094 185 T HN 0.478 nan 8.240 nan 0.000 0.515 186 L N 1.291 122.486 121.223 -0.046 0.000 1.989 186 L HA -0.010 4.330 4.340 0.000 0.000 0.211 186 L C 2.657 179.525 176.870 -0.003 0.000 1.071 186 L CA 1.885 56.706 54.840 -0.032 0.000 0.749 186 L CB -0.786 41.251 42.059 -0.037 0.000 0.890 186 L HN 0.749 nan 8.230 nan 0.000 0.431 187 K N -0.427 119.968 120.400 -0.008 0.000 2.044 187 K HA -0.234 4.086 4.320 0.000 0.000 0.210 187 K C 1.981 178.581 176.600 0.001 0.000 1.049 187 K CA 2.095 58.382 56.287 -0.000 0.000 0.927 187 K CB -0.243 32.248 32.500 -0.015 0.000 0.713 187 K HN 0.539 nan 8.250 nan 0.000 0.443 188 E N 0.283 120.474 120.200 -0.015 0.000 2.058 188 E HA -0.215 4.135 4.350 0.000 0.000 0.194 188 E C 2.047 178.645 176.600 -0.003 0.000 0.997 188 E CA 1.254 57.643 56.400 -0.019 0.000 0.801 188 E CB -0.173 29.501 29.700 -0.043 0.000 0.746 188 E HN 0.329 nan 8.360 nan 0.000 0.450 189 A N 1.453 124.275 122.820 0.003 0.000 1.908 189 A HA -0.280 4.040 4.320 0.000 0.000 0.218 189 A C 1.946 179.549 177.584 0.032 0.000 1.181 189 A CA 1.737 53.791 52.037 0.029 0.000 0.627 189 A CB -0.516 18.506 19.000 0.037 0.000 0.818 189 A HN 0.211 nan 8.150 nan 0.000 0.445 190 E N -0.436 119.787 120.200 0.039 0.000 2.038 190 E HA -0.200 4.150 4.350 0.000 0.000 0.195 190 E C 1.919 178.544 176.600 0.043 0.000 1.000 190 E CA 1.282 57.719 56.400 0.061 0.000 0.803 190 E CB -0.283 29.483 29.700 0.110 0.000 0.750 190 E HN 0.410 nan 8.360 nan 0.000 0.448 191 L N 0.559 121.800 121.223 0.030 0.000 2.017 191 L HA -0.170 4.170 4.340 0.000 0.000 0.208 191 L C 2.498 179.378 176.870 0.015 0.000 1.073 191 L CA 1.216 56.067 54.840 0.019 0.000 0.745 191 L CB -1.310 40.754 42.059 0.008 0.000 0.894 191 L HN 0.230 nan 8.230 nan 0.000 0.432 192 L N -0.558 120.675 121.223 0.016 0.000 2.013 192 L HA -0.194 4.146 4.340 0.000 0.000 0.212 192 L C 2.553 179.434 176.870 0.018 0.000 1.073 192 L CA 1.569 56.420 54.840 0.019 0.000 0.753 192 L CB -0.694 41.384 42.059 0.031 0.000 0.890 192 L HN -0.013 nan 8.230 nan 0.000 0.432 193 V N -0.834 119.091 119.914 0.017 0.000 2.255 193 V HA -0.293 3.827 4.120 0.000 0.000 0.247 193 V C 2.540 178.634 176.094 0.000 0.000 1.051 193 V CA 1.673 63.975 62.300 0.004 0.000 1.018 193 V CB -0.600 31.219 31.823 -0.006 0.000 0.641 193 V HN 0.399 nan 8.190 nan 0.000 0.445 194 L N 0.184 121.411 121.223 0.008 0.000 2.012 194 L HA -0.210 4.130 4.340 0.000 0.000 0.210 194 L C 2.434 179.307 176.870 0.005 0.000 1.073 194 L CA 2.192 57.037 54.840 0.009 0.000 0.748 194 L CB -1.084 40.987 42.059 0.019 0.000 0.891 194 L HN 0.379 nan 8.230 nan 0.000 0.431 195 K N -0.253 120.150 120.400 0.006 0.000 1.985 195 K HA -0.182 4.138 4.320 0.000 0.000 0.210 195 K C 2.108 178.708 176.600 0.000 0.000 1.047 195 K CA 1.887 58.176 56.287 0.003 0.000 0.932 195 K CB -0.242 32.260 32.500 0.004 0.000 0.716 195 K HN 0.315 nan 8.250 nan 0.000 0.439 196 I N 1.433 122.002 120.570 -0.000 0.000 2.264 196 I HA -0.301 3.869 4.170 0.000 0.000 0.248 196 I C 2.396 178.507 176.117 -0.010 0.000 1.111 196 I CA 1.072 62.368 61.300 -0.005 0.000 1.382 196 I CB -0.384 37.612 38.000 -0.008 0.000 1.060 196 I HN 0.237 nan 8.210 nan 0.000 0.418 197 L N 0.851 122.068 121.223 -0.010 0.000 2.042 197 L HA -0.246 4.094 4.340 0.000 0.000 0.210 197 L C 2.731 179.597 176.870 -0.008 0.000 1.076 197 L CA 1.587 56.420 54.840 -0.012 0.000 0.749 197 L CB -0.557 41.496 42.059 -0.011 0.000 0.893 197 L HN 0.257 nan 8.230 nan 0.000 0.432 198 K N -0.008 120.390 120.400 -0.004 0.000 2.063 198 K HA -0.245 4.075 4.320 0.000 0.000 0.208 198 K C 2.090 178.688 176.600 -0.004 0.000 1.048 198 K CA 1.604 57.890 56.287 -0.003 0.000 0.928 198 K CB 0.007 32.506 32.500 -0.001 0.000 0.713 198 K HN 0.388 nan 8.250 nan 0.000 0.442 199 Q N -0.038 119.759 119.800 -0.004 0.000 2.079 199 Q HA -0.113 4.227 4.340 0.000 0.000 0.200 199 Q C 2.108 178.104 176.000 -0.006 0.000 0.974 199 Q CA 1.723 57.523 55.803 -0.005 0.000 0.840 199 Q CB 0.068 28.803 28.738 -0.005 0.000 0.898 199 Q HN 0.392 nan 8.270 nan 0.000 0.430 200 V N -2.865 117.043 119.914 -0.009 0.000 3.354 200 V HA 0.133 4.253 4.120 0.000 0.000 0.258 200 V C 0.975 177.064 176.094 -0.009 0.000 1.159 200 V CA 0.222 62.515 62.300 -0.010 0.000 1.125 200 V CB -0.245 31.568 31.823 -0.015 0.000 0.774 200 V HN 0.136 nan 8.190 nan 0.000 0.464 201 M N 1.959 121.554 119.600 -0.008 0.000 2.200 201 M HA 0.278 4.758 4.480 0.000 0.000 0.355 201 M C 0.556 176.854 176.300 -0.004 0.000 1.283 201 M CA 0.226 55.522 55.300 -0.006 0.000 1.124 201 M CB 0.623 33.220 32.600 -0.005 0.000 1.625 201 M HN 0.338 nan 8.290 nan 0.000 0.463 206 K N 2.591 122.990 120.400 -0.000 0.000 2.336 206 K HA 0.191 4.511 4.320 0.000 0.000 0.290 206 K C 0.199 176.800 176.600 0.001 0.000 1.067 206 K CA -0.272 56.015 56.287 -0.000 0.000 0.962 206 K CB 0.209 32.709 32.500 0.000 0.000 1.008 206 K HN 0.586 nan 8.250 nan 0.000 0.467 207 L N 5.786 127.010 121.223 0.001 0.000 2.615 207 L HA -0.082 4.258 4.340 0.000 0.000 0.271 207 L C -0.379 176.493 176.870 0.004 0.000 1.183 207 L CA 0.366 55.207 54.840 0.002 0.000 0.933 207 L CB 0.021 42.081 42.059 0.002 0.000 1.199 207 L HN 0.779 nan 8.230 nan 0.000 0.487 208 D N 3.588 123.991 120.400 0.005 0.000 2.727 208 D HA 0.210 4.850 4.640 0.000 0.000 0.264 208 D C -0.868 175.438 176.300 0.009 0.000 1.101 208 D CA -0.721 53.283 54.000 0.006 0.000 1.122 208 D CB 0.498 41.301 40.800 0.005 0.000 1.390 208 D HN 0.420 nan 8.370 nan 0.000 0.606 209 E N 0.626 120.833 120.200 0.011 0.000 1.856 209 E HA 0.422 4.772 4.350 0.000 0.000 0.263 209 E C -0.033 176.575 176.600 0.014 0.000 1.137 209 E CA -0.471 55.939 56.400 0.016 0.000 1.007 209 E CB -0.705 29.005 29.700 0.017 0.000 1.117 209 E HN 0.837 nan 8.360 nan 0.000 0.438 210 A N 2.688 125.511 122.820 0.005 0.000 2.598 210 A HA -0.243 4.077 4.320 0.000 0.000 0.678 210 A C -0.179 177.408 177.584 0.005 0.000 1.018 210 A CA 1.181 53.220 52.037 0.002 0.000 1.181 210 A CB -0.620 18.382 19.000 0.003 0.000 3.481 210 A HN 0.852 nan 8.150 nan 0.000 0.561 211 Q N 0.281 120.078 119.800 -0.005 0.000 2.315 211 Q HA 0.779 5.119 4.340 0.000 0.000 0.273 211 Q C -1.390 174.579 176.000 -0.053 0.000 1.053 211 Q CA -0.816 54.981 55.803 -0.011 0.000 0.817 211 Q CB 1.406 30.139 28.738 -0.007 0.000 1.326 211 Q HN 0.880 nan 8.270 nan 0.000 0.423 212 L N 1.812 122.983 121.223 -0.087 0.000 2.303 212 L HA 0.798 5.138 4.340 0.000 0.000 0.266 212 L C -0.621 175.887 176.870 -0.603 0.000 1.011 212 L CA -0.643 54.032 54.840 -0.276 0.000 0.818 212 L CB 2.238 44.187 42.059 -0.184 0.000 1.326 212 L HN 0.956 nan 8.230 nan 0.000 0.435 213 S N 0.052 115.232 115.700 -0.867 0.000 2.595 213 S HA 0.699 5.169 4.470 0.000 0.000 0.270 213 S C -0.997 173.174 174.600 -0.714 0.000 1.145 213 S CA -0.841 56.810 58.200 -0.915 0.000 0.825 213 S CB 1.457 64.352 63.200 -0.508 0.000 1.107 213 S HN 0.990 nan 8.310 nan 0.000 0.461 214 C N 0.892 119.878 119.300 -0.523 0.000 3.332 214 C HA 0.909 5.369 4.460 0.000 0.000 0.329 214 C C -1.494 173.448 174.990 -0.080 0.000 1.434 214 C CA -0.732 58.169 59.018 -0.196 0.000 1.314 214 C CB 0.906 28.610 27.740 -0.060 0.000 1.664 214 C HN 1.217 nan 8.230 nan 0.000 0.457 215 I N 2.875 123.496 120.570 0.084 0.000 2.548 215 I HA 0.683 4.853 4.170 0.000 0.000 0.287 215 I C -0.475 175.788 176.117 0.242 0.000 1.103 215 I CA 0.351 61.778 61.300 0.211 0.000 1.049 215 I CB 1.819 40.025 38.000 0.343 0.000 1.232 215 I HN 1.238 nan 8.210 nan 0.000 0.429 216 T N 3.016 117.712 114.554 0.236 0.000 2.906 216 T HA 0.392 4.742 4.350 0.000 0.000 0.295 216 T C 0.825 175.637 174.700 0.186 0.000 1.061 216 T CA -0.759 61.515 62.100 0.289 0.000 1.000 216 T CB 2.486 71.430 68.868 0.126 0.000 1.103 216 T HN 0.709 nan 8.240 nan 0.000 0.486 217 K N 0.449 120.874 120.400 0.042 0.000 2.074 217 K HA -0.231 4.089 4.320 0.000 0.000 0.209 217 K C 2.104 178.673 176.600 -0.053 0.000 1.048 217 K CA 1.796 57.917 56.287 -0.278 0.000 0.926 217 K CB -0.111 32.045 32.500 -0.574 0.000 0.713 217 K HN 0.768 nan 8.250 nan 0.000 0.444 218 Q N 0.090 119.895 119.800 0.007 0.000 2.049 218 Q HA -0.145 4.195 4.340 0.000 0.000 0.198 218 Q C 0.375 176.398 176.000 0.039 0.000 0.971 218 Q CA 2.148 57.964 55.803 0.022 0.000 0.833 218 Q CB 0.247 28.999 28.738 0.024 0.000 0.896 218 Q HN 0.379 nan 8.270 nan 0.000 0.434 219 D N -0.976 119.457 120.400 0.055 0.000 2.398 219 D HA 0.252 4.892 4.640 0.000 0.000 0.210 219 D C 0.419 176.776 176.300 0.094 0.000 1.094 219 D CA 0.602 54.639 54.000 0.061 0.000 0.839 219 D CB 0.970 41.797 40.800 0.045 0.000 0.963 219 D HN 0.480 nan 8.370 nan 0.000 0.506 220 G N 1.458 110.333 108.800 0.125 0.000 2.552 220 G HA2 -0.309 3.651 3.960 0.000 0.000 0.265 220 G HA3 -0.309 3.651 3.960 0.000 0.000 0.265 220 G C -0.384 174.647 174.900 0.219 0.000 1.234 220 G CA -0.385 44.832 45.100 0.194 0.000 0.944 220 G HN 0.291 nan 8.290 nan 0.000 0.568 221 F N 2.762 122.772 119.950 0.100 0.000 2.424 221 F HA 0.678 5.205 4.527 0.000 0.000 0.356 221 F C 0.326 176.167 175.800 0.068 0.000 1.110 221 F CA -0.417 57.628 58.000 0.074 0.000 1.161 221 F CB 0.702 39.733 39.000 0.051 0.000 1.115 221 F HN 0.349 nan 8.300 nan 0.000 0.507 222 K N 7.900 127.935 120.400 -0.608 0.000 2.422 222 K HA 0.460 4.780 4.320 0.000 0.000 0.251 222 K C -1.074 175.161 176.600 -0.608 0.000 0.933 222 K CA -0.630 55.400 56.287 -0.429 0.000 0.798 222 K CB 2.689 35.135 32.500 -0.090 0.000 1.238 222 K HN 0.653 nan 8.250 nan 0.000 0.428 223 I N 3.355 123.709 120.570 -0.361 0.000 2.312 223 I HA 0.233 4.403 4.170 0.000 0.000 0.290 223 I C 0.093 176.234 176.117 0.040 0.000 1.008 223 I CA -0.822 60.337 61.300 -0.235 0.000 1.226 223 I CB 0.482 38.417 38.000 -0.108 0.000 1.371 223 I HN 0.388 nan 8.210 nan 0.000 0.468 224 Y N 5.263 125.486 120.300 -0.129 0.000 2.717 224 Y HA -0.070 4.480 4.550 0.000 0.000 0.330 224 Y C 0.995 176.863 175.900 -0.052 0.000 1.217 224 Y CA -0.966 57.086 58.100 -0.081 0.000 1.506 224 Y CB 0.354 38.774 38.460 -0.067 0.000 1.268 224 Y HN 0.571 nan 8.280 nan 0.000 0.561 225 D N 2.513 122.974 120.400 0.102 0.000 2.313 225 D HA 0.003 4.643 4.640 0.000 0.000 0.247 225 D C 0.156 176.483 176.300 0.044 0.000 1.094 225 D CA -0.387 53.644 54.000 0.051 0.000 0.925 225 D CB 0.800 41.612 40.800 0.020 0.000 1.188 225 D HN 0.640 nan 8.370 nan 0.000 0.430 226 N N 0.784 119.504 118.700 0.033 0.000 2.073 226 N HA -0.294 4.446 4.740 0.000 0.000 0.199 226 N C 1.139 176.658 175.510 0.015 0.000 1.023 226 N CA 1.940 55.005 53.050 0.026 0.000 0.880 226 N CB -0.108 38.389 38.487 0.017 0.000 1.052 226 N HN 0.515 nan 8.380 nan 0.000 0.449 227 E N 0.968 121.169 120.200 0.002 0.000 2.049 227 E HA -0.223 4.127 4.350 0.000 0.000 0.198 227 E C 1.840 178.427 176.600 -0.022 0.000 1.007 227 E CA 1.199 57.593 56.400 -0.010 0.000 0.809 227 E CB -0.150 29.540 29.700 -0.017 0.000 0.749 227 E HN 0.327 nan 8.360 nan 0.000 0.450 228 K N -0.126 120.251 120.400 -0.038 0.000 2.063 228 K HA -0.171 4.149 4.320 0.000 0.000 0.208 228 K C 1.991 178.560 176.600 -0.051 0.000 1.048 228 K CA 1.880 58.117 56.287 -0.085 0.000 0.928 228 K CB -0.183 32.214 32.500 -0.172 0.000 0.713 228 K HN 0.115 nan 8.250 nan 0.000 0.442 229 T N 0.601 115.167 114.554 0.020 0.000 2.812 229 T HA -0.049 4.301 4.350 0.000 0.000 0.264 229 T C 1.852 176.570 174.700 0.029 0.000 1.042 229 T CA 1.085 63.225 62.100 0.066 0.000 1.140 229 T CB -0.315 68.614 68.868 0.103 0.000 0.870 229 T HN 0.424 nan 8.240 nan 0.000 0.445 230 A N 1.971 124.800 122.820 0.015 0.000 1.903 230 A HA -0.257 4.063 4.320 0.000 0.000 0.219 230 A C 2.164 179.747 177.584 -0.001 0.000 1.191 230 A CA 2.112 54.153 52.037 0.007 0.000 0.638 230 A CB -0.735 18.266 19.000 0.002 0.000 0.823 230 A HN 0.620 nan 8.150 nan 0.000 0.451 231 E N -0.417 119.776 120.200 -0.011 0.000 2.110 231 E HA -0.149 4.201 4.350 0.000 0.000 0.193 231 E C 1.957 178.548 176.600 -0.014 0.000 0.988 231 E CA 1.146 57.535 56.400 -0.018 0.000 0.804 231 E CB -0.294 29.387 29.700 -0.032 0.000 0.745 231 E HN 0.641 nan 8.360 nan 0.000 0.458 232 L N 0.934 122.151 121.223 -0.010 0.000 2.141 232 L HA -0.065 4.275 4.340 0.000 0.000 0.209 232 L C 1.540 178.416 176.870 0.009 0.000 1.094 232 L CA 0.336 55.177 54.840 0.001 0.000 0.763 232 L CB -0.172 41.901 42.059 0.024 0.000 0.908 232 L HN 0.094 nan 8.230 nan 0.000 0.437 236 E N 1.443 121.639 120.200 -0.007 0.000 2.219 236 E HA -0.183 4.167 4.350 0.000 0.000 0.198 236 E C 1.771 178.368 176.600 -0.006 0.000 0.998 236 E CA 1.282 57.677 56.400 -0.009 0.000 0.818 236 E CB 0.112 29.805 29.700 -0.012 0.000 0.741 236 E HN 0.378 nan 8.360 nan 0.000 0.477 237 L N 0.992 122.214 121.223 -0.002 0.000 2.068 237 L HA -0.100 4.240 4.340 0.000 0.000 0.204 237 L C 2.339 179.208 176.870 -0.002 0.000 1.076 237 L CA 1.687 56.526 54.840 -0.001 0.000 0.753 237 L CB -0.657 41.404 42.059 0.003 0.000 0.910 237 L HN 0.091 nan 8.230 nan 0.000 0.439 238 K N 0.250 120.649 120.400 -0.002 0.000 2.074 238 K HA -0.254 4.066 4.320 0.000 0.000 0.209 238 K C 1.799 178.397 176.600 -0.004 0.000 1.048 238 K CA 2.080 58.365 56.287 -0.002 0.000 0.926 238 K CB -0.016 32.483 32.500 -0.002 0.000 0.713 238 K HN 0.418 nan 8.250 nan 0.000 0.444 239 E N 0.347 120.545 120.200 -0.005 0.000 2.031 239 E HA -0.173 4.177 4.350 0.000 0.000 0.193 239 E C 2.037 178.633 176.600 -0.006 0.000 0.994 239 E CA 1.543 57.940 56.400 -0.006 0.000 0.800 239 E CB 0.081 29.777 29.700 -0.007 0.000 0.752 239 E HN 0.272 nan 8.360 nan 0.000 0.447 240 K N 0.671 121.067 120.400 -0.007 0.000 2.097 240 K HA -0.153 4.167 4.320 0.000 0.000 0.206 240 K C 2.065 178.661 176.600 -0.006 0.000 1.049 240 K CA 1.093 57.376 56.287 -0.007 0.000 0.933 240 K CB -0.033 32.462 32.500 -0.008 0.000 0.717 240 K HN 0.198 nan 8.250 nan 0.000 0.442 241 E N 0.795 120.992 120.200 -0.005 0.000 2.015 241 E HA -0.136 4.214 4.350 0.000 0.000 0.191 241 E C 1.964 178.562 176.600 -0.004 0.000 0.991 241 E CA 1.011 57.408 56.400 -0.004 0.000 0.802 241 E CB -0.140 29.558 29.700 -0.003 0.000 0.759 241 E HN 0.271 nan 8.360 nan 0.000 0.447 242 A N 1.202 124.020 122.820 -0.004 0.000 2.259 242 A HA 0.020 4.340 4.320 0.000 0.000 0.212 242 A C 2.071 179.652 177.584 -0.005 0.000 1.178 242 A CA 1.100 53.134 52.037 -0.004 0.000 0.734 242 A CB -0.426 18.571 19.000 -0.004 0.000 0.774 242 A HN 0.248 nan 8.150 nan 0.000 0.481 243 A N -1.581 121.236 122.820 -0.005 0.000 2.238 243 A HA 0.374 4.694 4.320 0.000 0.000 0.208 243 A C 0.682 178.263 177.584 -0.006 0.000 1.177 243 A CA 0.704 52.738 52.037 -0.006 0.000 0.804 243 A CB 0.043 19.038 19.000 -0.007 0.000 0.823 243 A HN 0.394 nan 8.150 nan 0.000 0.482 244 E N 0.000 120.197 120.200 -0.005 0.000 2.725 244 E HA 0.000 4.350 4.350 0.000 0.000 0.291 244 E CA 0.000 56.397 56.400 -0.005 0.000 0.976 244 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 244 E HN 0.000 nan 8.360 nan 0.000 0.440