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_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 0.000 176.287 176.300 -0.022 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 0.518 121.004 120.500 -0.023 0.000 2.522 10 R HA 0.591 4.931 4.340 0.000 0.000 0.273 10 R C 0.455 176.754 176.300 -0.003 0.000 1.133 10 R CA -0.038 56.048 56.100 -0.024 0.000 0.969 10 R CB 1.337 31.590 30.300 -0.079 0.000 1.235 10 R HN 0.391 nan 8.270 nan 0.000 0.433 11 G N 1.375 110.186 108.800 0.018 0.000 2.347 11 G HA2 -0.214 3.746 3.960 0.000 0.000 0.426 11 G HA3 -0.214 3.746 3.960 0.000 0.000 0.426 11 G C 0.475 175.400 174.900 0.040 0.000 1.302 11 G CA 0.795 45.911 45.100 0.027 0.000 1.226 11 G HN 0.999 nan 8.290 nan 0.000 0.684 12 E N -2.367 117.813 120.200 -0.033 0.000 5.213 12 E HA -0.396 3.954 4.350 0.000 0.000 0.165 12 E C 0.602 177.186 176.600 -0.026 0.000 1.209 12 E CA 2.472 58.857 56.400 -0.025 0.000 1.680 12 E CB -0.693 28.992 29.700 -0.025 0.000 1.839 12 E HN 1.782 nan 8.360 nan 0.000 0.295 13 S N -1.972 113.755 115.700 0.044 0.000 2.686 13 S HA 0.258 4.728 4.470 0.000 0.000 0.271 13 S C -0.409 174.120 174.600 -0.119 0.000 0.709 13 S CA -0.203 57.966 58.200 -0.052 0.000 1.213 13 S CB 0.108 63.220 63.200 -0.146 0.000 1.505 13 S HN 0.286 nan 8.310 nan 0.000 0.485 14 D N 0.129 120.484 120.400 -0.075 0.000 5.152 14 D HA 0.071 4.711 4.640 0.000 0.000 0.133 14 D C -0.929 175.337 176.300 -0.057 0.000 0.603 14 D CA 1.179 55.161 54.000 -0.030 0.000 0.964 14 D CB -1.234 39.581 40.800 0.026 0.000 0.732 14 D HN 0.828 nan 8.370 nan 0.000 0.590 15 F N 0.226 120.200 119.950 0.040 0.000 2.619 15 F HA 0.511 5.038 4.527 -0.000 0.000 0.308 15 F C 0.364 176.022 175.800 -0.238 0.000 1.097 15 F CA -0.396 57.523 58.000 -0.135 0.000 0.953 15 F CB 1.956 40.905 39.000 -0.085 0.000 1.287 15 F HN 0.229 nan 8.300 nan 0.000 0.446 16 S N 1.483 116.934 115.700 -0.416 0.000 2.681 16 S HA 0.467 4.937 4.470 0.000 0.000 0.270 16 S C -2.293 172.266 174.600 -0.067 0.000 1.209 16 S CA -1.129 56.758 58.200 -0.522 0.000 0.988 16 S CB 1.427 64.119 63.200 -0.846 0.000 1.006 16 S HN 0.384 nan 8.310 nan 0.000 0.558 17 P HA 0.053 nan 4.420 nan 0.000 0.239 17 P C 0.817 178.108 177.300 -0.014 0.000 1.184 17 P CA 0.512 63.628 63.100 0.028 0.000 0.760 17 P CB -0.449 31.288 31.700 0.062 0.000 0.884 18 S N -1.243 114.252 115.700 -0.342 0.000 2.626 18 S HA -0.158 4.312 4.470 0.000 0.000 0.262 18 S C 2.051 176.533 174.600 -0.197 0.000 0.974 18 S CA 0.797 58.879 58.200 -0.198 0.000 0.971 18 S CB -1.905 61.208 63.200 -0.145 0.000 0.752 18 S HN 0.365 nan 8.310 nan 0.000 0.541 19 G N 2.214 110.984 108.800 -0.049 0.000 2.524 19 G HA2 -0.516 3.444 3.960 0.000 0.000 0.252 19 G HA3 -0.516 3.444 3.960 0.000 0.000 0.252 19 G C 0.238 175.221 174.900 0.138 0.000 0.990 19 G CA 0.987 46.064 45.100 -0.039 0.000 0.653 19 G HN 1.107 nan 8.290 nan 0.000 0.576 20 N N 0.408 119.112 118.700 0.007 0.000 2.071 20 N HA 0.066 4.806 4.740 0.000 0.000 0.254 20 N C 0.585 176.097 175.510 0.003 0.000 1.227 20 N CA 0.871 53.924 53.050 0.005 0.000 0.851 20 N CB -0.177 38.312 38.487 0.003 0.000 1.062 20 N HN 1.341 nan 8.380 nan 0.000 0.471 21 L N -1.283 119.784 121.223 -0.260 0.000 3.133 21 L HA -0.292 4.048 4.340 0.000 0.000 0.532 21 L C 0.721 177.402 176.870 -0.315 0.000 1.002 21 L CA 0.134 54.745 54.840 -0.382 0.000 1.276 21 L CB -0.881 40.996 42.059 -0.304 0.000 1.195 21 L HN 0.583 nan 8.230 nan 0.000 0.594 22 F N 0.787 120.567 119.950 -0.284 0.000 2.024 22 F HA -0.344 4.183 4.527 -0.000 0.000 0.296 22 F C 2.392 177.743 175.800 -0.747 0.000 1.137 22 F CA 2.065 59.727 58.000 -0.563 0.000 1.200 22 F CB -0.295 38.412 39.000 -0.488 0.000 0.954 22 F HN 0.631 nan 8.300 nan 0.000 0.497 23 Q N 0.305 119.970 119.800 -0.225 0.000 2.173 23 Q HA -0.183 4.157 4.340 0.000 0.000 0.208 23 Q C 2.466 178.348 176.000 -0.196 0.000 0.989 23 Q CA 1.526 57.212 55.803 -0.196 0.000 0.872 23 Q CB -1.035 27.633 28.738 -0.118 0.000 0.909 23 Q HN 0.360 nan 8.270 nan 0.000 0.420 24 V N 1.151 120.966 119.914 -0.164 0.000 2.307 24 V HA -0.199 3.921 4.120 0.000 0.000 0.245 24 V C 2.263 178.322 176.094 -0.059 0.000 1.045 24 V CA 1.584 63.819 62.300 -0.108 0.000 1.024 24 V CB -0.400 31.402 31.823 -0.036 0.000 0.651 24 V HN 0.257 nan 8.190 nan 0.000 0.449 25 E N -0.154 119.990 120.200 -0.094 0.000 2.038 25 E HA -0.209 4.141 4.350 0.000 0.000 0.195 25 E C 2.219 178.913 176.600 0.155 0.000 1.000 25 E CA 1.643 58.045 56.400 0.003 0.000 0.803 25 E CB -0.564 29.120 29.700 -0.027 0.000 0.750 25 E HN 0.666 nan 8.360 nan 0.000 0.448 26 Y N 1.204 121.535 120.300 0.052 0.000 2.207 26 Y HA -0.153 4.397 4.550 0.000 0.000 0.287 26 Y C 2.764 178.670 175.900 0.010 0.000 1.156 26 Y CA 0.755 58.877 58.100 0.036 0.000 1.182 26 Y CB -1.392 37.088 38.460 0.033 0.000 0.979 26 Y HN 0.007 nan 8.280 nan 0.000 0.521 27 S N 0.117 115.899 115.700 0.137 0.000 2.359 27 S HA -0.177 4.293 4.470 0.000 0.000 0.223 27 S C 2.069 176.713 174.600 0.073 0.000 1.039 27 S CA 1.323 59.558 58.200 0.058 0.000 1.042 27 S CB -0.438 62.749 63.200 -0.021 0.000 0.915 27 S HN 0.239 nan 8.310 nan 0.000 0.439 28 L N 2.058 123.328 121.223 0.077 0.000 2.129 28 L HA -0.053 4.287 4.340 0.000 0.000 0.212 28 L C 2.619 179.539 176.870 0.083 0.000 1.087 28 L CA 1.643 56.532 54.840 0.081 0.000 0.757 28 L CB -1.369 40.739 42.059 0.081 0.000 0.896 28 L HN 0.360 nan 8.230 nan 0.000 0.434 29 E N -0.509 119.749 120.200 0.096 0.000 2.047 29 E HA -0.111 4.239 4.350 0.000 0.000 0.191 29 E C 2.322 178.953 176.600 0.051 0.000 0.987 29 E CA 1.314 57.758 56.400 0.074 0.000 0.799 29 E CB -0.344 29.401 29.700 0.077 0.000 0.752 29 E HN 0.424 nan 8.360 nan 0.000 0.449 30 A N 1.556 124.407 122.820 0.053 0.000 1.978 30 A HA -0.162 4.158 4.320 0.000 0.000 0.220 30 A C 2.263 179.870 177.584 0.037 0.000 1.170 30 A CA 1.083 53.142 52.037 0.037 0.000 0.636 30 A CB -0.649 18.373 19.000 0.038 0.000 0.810 30 A HN 0.185 nan 8.150 nan 0.000 0.448 31 I N -0.692 119.907 120.570 0.049 0.000 2.315 31 I HA -0.229 3.941 4.170 0.000 0.000 0.248 31 I C 2.113 178.253 176.117 0.039 0.000 1.117 31 I CA 1.414 62.744 61.300 0.050 0.000 1.404 31 I CB -0.593 37.449 38.000 0.071 0.000 1.071 31 I HN 0.356 nan 8.210 nan 0.000 0.419 32 K N 1.017 121.440 120.400 0.038 0.000 2.280 32 K HA -0.075 4.245 4.320 0.000 0.000 0.202 32 K C 1.882 178.492 176.600 0.016 0.000 1.047 32 K CA 1.024 57.326 56.287 0.026 0.000 0.942 32 K CB -0.066 32.451 32.500 0.028 0.000 0.739 32 K HN 0.364 nan 8.250 nan 0.000 0.457 33 L N 0.321 121.554 121.223 0.016 0.000 2.509 33 L HA 0.077 4.417 4.340 0.000 0.000 0.222 33 L C 1.330 178.205 176.870 0.008 0.000 1.123 33 L CA -0.386 54.460 54.840 0.010 0.000 0.856 33 L CB -0.446 41.618 42.059 0.009 0.000 0.985 33 L HN 0.085 nan 8.230 nan 0.000 0.456 34 G N -0.113 108.694 108.800 0.012 0.000 2.606 34 G HA2 0.188 4.148 3.960 0.000 0.000 0.252 34 G HA3 0.188 4.148 3.960 0.000 0.000 0.252 34 G C 0.003 174.905 174.900 0.002 0.000 1.206 34 G CA -0.338 44.768 45.100 0.009 0.000 0.861 34 G HN 0.094 nan 8.290 nan 0.000 0.561 35 S N -0.265 115.435 115.700 0.000 0.000 2.560 35 S HA 0.197 4.667 4.470 0.000 0.000 0.284 35 S C 0.899 175.493 174.600 -0.011 0.000 1.327 35 S CA -0.191 58.007 58.200 -0.005 0.000 1.055 35 S CB 0.648 63.846 63.200 -0.003 0.000 0.868 35 S HN 0.672 nan 8.310 nan 0.000 0.506 36 T N 2.932 117.477 114.554 -0.016 0.000 2.940 36 T HA 0.432 4.782 4.350 0.000 0.000 0.309 36 T C 0.151 174.832 174.700 -0.031 0.000 1.056 36 T CA -0.079 62.005 62.100 -0.027 0.000 1.137 36 T CB 0.388 69.240 68.868 -0.028 0.000 0.976 36 T HN 0.767 nan 8.240 nan 0.000 0.547 37 A N 3.085 125.877 122.820 -0.046 0.000 2.455 37 A HA 0.783 5.103 4.320 0.000 0.000 0.300 37 A C -0.970 176.569 177.584 -0.076 0.000 1.040 37 A CA -0.758 51.250 52.037 -0.049 0.000 0.697 37 A CB 1.121 20.097 19.000 -0.041 0.000 1.265 37 A HN 0.784 nan 8.150 nan 0.000 0.407 38 I N 1.036 121.566 120.570 -0.067 0.000 2.769 38 I HA 0.694 4.864 4.170 0.000 0.000 0.298 38 I C 0.318 176.394 176.117 -0.068 0.000 1.128 38 I CA -0.728 60.523 61.300 -0.082 0.000 1.031 38 I CB 2.864 40.826 38.000 -0.064 0.000 1.235 38 I HN 0.795 nan 8.210 nan 0.000 0.423 39 G N 6.019 114.770 108.800 -0.082 0.000 2.662 39 G HA2 0.767 4.727 3.960 0.000 0.000 0.302 39 G HA3 0.767 4.727 3.960 0.000 0.000 0.302 39 G C -1.204 173.671 174.900 -0.043 0.000 1.389 39 G CA -0.350 44.719 45.100 -0.051 0.000 0.998 39 G HN 0.360 nan 8.290 nan 0.000 0.502 40 I N 1.330 121.901 120.570 0.002 0.000 2.498 40 I HA 0.597 4.767 4.170 0.000 0.000 0.290 40 I C 0.080 176.247 176.117 0.083 0.000 1.032 40 I CA -0.948 60.388 61.300 0.059 0.000 1.073 40 I CB 1.882 39.953 38.000 0.118 0.000 1.251 40 I HN 0.596 nan 8.210 nan 0.000 0.426 41 A N 4.384 127.281 122.820 0.128 0.000 2.317 41 A HA 0.888 5.208 4.320 0.000 0.000 0.327 41 A C -0.080 177.666 177.584 0.270 0.000 1.178 41 A CA -0.424 51.697 52.037 0.141 0.000 0.817 41 A CB 1.282 20.339 19.000 0.095 0.000 1.189 41 A HN 0.813 nan 8.150 nan 0.000 0.489 42 T N -1.092 113.525 114.554 0.105 0.000 2.923 42 T HA 0.415 4.765 4.350 0.000 0.000 0.311 42 T C 0.204 174.883 174.700 -0.036 0.000 1.183 42 T CA -0.802 61.342 62.100 0.074 0.000 1.020 42 T CB 1.336 70.199 68.868 -0.009 0.000 1.165 42 T HN 0.521 nan 8.240 nan 0.000 0.482 43 K N 0.454 120.883 120.400 0.049 0.000 2.589 43 K HA -0.083 4.237 4.320 0.000 0.000 0.195 43 K C 1.193 177.798 176.600 0.009 0.000 1.042 43 K CA 1.262 57.618 56.287 0.115 0.000 0.940 43 K CB 0.004 32.575 32.500 0.117 0.000 0.776 43 K HN 0.673 nan 8.250 nan 0.000 0.487 44 E N -0.432 119.647 120.200 -0.201 0.000 2.498 44 E HA 0.128 4.478 4.350 0.000 0.000 0.203 44 E C 0.265 176.518 176.600 -0.579 0.000 1.013 44 E CA -0.239 56.019 56.400 -0.238 0.000 0.927 44 E CB 1.056 30.686 29.700 -0.116 0.000 1.012 44 E HN 0.348 nan 8.360 nan 0.000 0.482 45 G N -0.211 107.912 108.800 -1.129 0.000 2.369 45 G HA2 0.032 3.992 3.960 0.000 0.000 0.295 45 G HA3 0.032 3.992 3.960 0.000 0.000 0.295 45 G C -1.531 173.083 174.900 -0.477 0.000 1.298 45 G CA -0.933 43.487 45.100 -1.132 0.000 0.940 45 G HN -0.024 nan 8.290 nan 0.000 0.536 46 V N -0.301 119.518 119.914 -0.158 0.000 2.604 46 V HA 0.710 4.830 4.120 0.000 0.000 0.305 46 V C 0.186 176.279 176.094 -0.002 0.000 1.043 46 V CA -0.825 61.470 62.300 -0.008 0.000 0.888 46 V CB 1.599 33.484 31.823 0.103 0.000 0.995 46 V HN 0.843 nan 8.190 nan 0.000 0.429 47 V N 5.365 125.272 119.914 -0.011 0.000 2.547 47 V HA 0.550 4.670 4.120 0.000 0.000 0.299 47 V C -0.634 175.433 176.094 -0.045 0.000 1.040 47 V CA -0.575 61.693 62.300 -0.053 0.000 0.913 47 V CB 1.724 33.522 31.823 -0.041 0.000 0.992 47 V HN 0.602 nan 8.190 nan 0.000 0.449 48 L N 3.903 125.073 121.223 -0.088 0.000 2.404 48 L HA 0.855 5.195 4.340 0.000 0.000 0.272 48 L C 0.204 177.019 176.870 -0.092 0.000 0.980 48 L CA 0.246 55.057 54.840 -0.048 0.000 0.836 48 L CB 1.593 43.671 42.059 0.031 0.000 1.238 48 L HN 0.767 nan 8.230 nan 0.000 0.408 49 G N 2.852 111.613 108.800 -0.066 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 -1.458 173.418 174.900 -0.040 0.000 1.279 49 G CA -0.437 44.624 45.100 -0.064 0.000 0.974 49 G HN 0.706 nan 8.290 nan 0.000 0.484 50 V N -1.307 118.588 119.914 -0.032 0.000 3.159 50 V HA 0.777 4.897 4.120 0.000 0.000 0.308 50 V C -0.711 175.374 176.094 -0.015 0.000 1.190 50 V CA -1.208 61.079 62.300 -0.021 0.000 1.037 50 V CB 2.035 33.852 31.823 -0.011 0.000 1.060 50 V HN 0.838 nan 8.190 nan 0.000 0.437 51 E N 1.476 121.669 120.200 -0.012 0.000 2.081 51 E HA 0.346 4.696 4.350 0.000 0.000 0.281 51 E C 0.217 176.815 176.600 -0.004 0.000 0.986 51 E CA -0.631 55.765 56.400 -0.008 0.000 0.796 51 E CB 1.692 31.387 29.700 -0.009 0.000 1.085 51 E HN 0.710 nan 8.360 nan 0.000 0.398 52 K N 2.773 123.172 120.400 -0.001 0.000 1.971 52 K HA -0.132 4.188 4.320 0.000 0.000 0.221 52 K C 0.241 176.843 176.600 0.002 0.000 1.050 52 K CA 1.549 57.838 56.287 0.002 0.000 0.967 52 K CB -0.132 32.371 32.500 0.004 0.000 0.733 52 K HN 0.674 nan 8.250 nan 0.000 0.445 53 R N -0.978 119.523 120.500 0.002 0.000 2.920 53 R HA -0.145 4.195 4.340 0.000 0.000 0.282 53 R C -1.445 174.856 176.300 0.003 0.000 0.954 53 R CA 0.181 56.282 56.100 0.001 0.000 0.659 53 R CB -1.744 28.556 30.300 0.000 0.000 1.559 53 R HN 0.326 nan 8.270 nan 0.000 0.443 54 A N 1.846 124.668 122.820 0.003 0.000 2.401 54 A HA 0.289 4.609 4.320 0.000 0.000 0.259 54 A C 1.421 179.006 177.584 0.003 0.000 1.103 54 A CA 0.365 52.404 52.037 0.004 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 -0.925 113.630 114.554 0.003 0.000 3.272 55 T HA 0.400 4.750 4.350 0.000 0.000 0.250 55 T C 0.331 175.032 174.700 0.002 0.000 1.082 55 T CA 0.443 62.544 62.100 0.002 0.000 0.968 55 T CB -0.618 68.251 68.868 0.003 0.000 1.015 55 T HN 1.445 nan 8.240 nan 0.000 0.563 56 S N 0.830 116.531 115.700 0.003 0.000 2.680 56 S HA 0.351 4.821 4.470 0.000 0.000 0.284 56 S C -2.576 172.026 174.600 0.003 0.000 1.055 56 S CA -0.781 57.421 58.200 0.002 0.000 0.849 56 S CB 1.398 64.599 63.200 0.002 0.000 1.068 56 S HN -0.034 nan 8.310 nan 0.000 0.453 57 P HA 0.068 nan 4.420 nan 0.000 0.223 57 P C 1.330 178.631 177.300 0.003 0.000 1.151 57 P CA 0.673 63.775 63.100 0.003 0.000 0.787 57 P CB -0.004 31.698 31.700 0.002 0.000 0.788 58 L N -0.901 120.324 121.223 0.003 0.000 2.492 58 L HA 0.070 4.410 4.340 0.000 0.000 0.223 58 L C 1.478 178.350 176.870 0.004 0.000 1.132 58 L CA -0.056 54.786 54.840 0.003 0.000 0.850 58 L CB -0.298 41.763 42.059 0.003 0.000 0.966 58 L HN 0.036 nan 8.230 nan 0.000 0.454 59 L N 2.240 123.465 121.223 0.004 0.000 2.369 59 L HA 0.126 4.466 4.340 0.000 0.000 0.279 59 L C 0.073 176.946 176.870 0.006 0.000 1.108 59 L CA 0.289 55.132 54.840 0.005 0.000 0.852 59 L CB 0.384 42.446 42.059 0.005 0.000 1.169 59 L HN 0.230 nan 8.230 nan 0.000 0.452 60 E N 3.299 123.503 120.200 0.006 0.000 2.271 60 E HA -0.069 4.281 4.350 0.000 0.000 0.255 60 E C 1.375 177.980 176.600 0.008 0.000 1.177 60 E CA 0.328 56.732 56.400 0.007 0.000 0.946 60 E CB 0.458 30.163 29.700 0.008 0.000 1.009 60 E HN 0.751 nan 8.360 nan 0.000 0.451 61 S N 2.950 118.655 115.700 0.008 0.000 2.462 61 S HA -0.203 4.267 4.470 0.000 0.000 0.243 61 S C 1.115 175.721 174.600 0.011 0.000 1.003 61 S CA 1.530 59.735 58.200 0.009 0.000 0.970 61 S CB -0.116 63.089 63.200 0.008 0.000 0.762 61 S HN 0.562 nan 8.310 nan 0.000 0.510 62 D N 1.535 121.943 120.400 0.012 0.000 2.339 62 D HA 0.056 4.696 4.640 0.000 0.000 0.217 62 D C 1.469 177.779 176.300 0.016 0.000 1.050 62 D CA 0.666 54.675 54.000 0.015 0.000 0.856 62 D CB -0.522 40.287 40.800 0.016 0.000 0.922 62 D HN 0.596 nan 8.370 nan 0.000 0.518 63 S N -0.102 115.606 115.700 0.014 0.000 2.634 63 S HA 0.170 4.640 4.470 0.000 0.000 0.221 63 S C 0.562 175.170 174.600 0.014 0.000 0.952 63 S CA -0.680 57.528 58.200 0.014 0.000 0.930 63 S CB -0.730 62.477 63.200 0.012 0.000 0.780 63 S HN 0.214 nan 8.310 nan 0.000 0.498 64 I N 2.253 122.831 120.570 0.014 0.000 2.307 64 I HA 0.310 4.480 4.170 0.000 0.000 0.287 64 I C 0.044 176.171 176.117 0.016 0.000 1.054 64 I CA -0.217 61.090 61.300 0.013 0.000 1.218 64 I CB 1.052 39.059 38.000 0.011 0.000 1.398 64 I HN 0.285 nan 8.210 nan 0.000 0.475 65 E N 7.013 127.223 120.200 0.017 0.000 2.028 65 E HA 0.233 4.583 4.350 0.000 0.000 0.266 65 E C -0.056 176.555 176.600 0.017 0.000 0.962 65 E CA -0.234 56.179 56.400 0.022 0.000 0.784 65 E CB 0.608 30.321 29.700 0.023 0.000 1.114 65 E HN 0.470 nan 8.360 nan 0.000 0.414 66 K N 4.009 124.421 120.400 0.020 0.000 2.438 66 K HA 0.328 4.648 4.320 0.000 0.000 0.205 66 K C -0.302 176.311 176.600 0.023 0.000 1.033 66 K CA -0.011 56.284 56.287 0.014 0.000 1.089 66 K CB 0.773 33.278 32.500 0.008 0.000 0.857 66 K HN 0.462 nan 8.250 nan 0.000 0.522 67 I N 1.962 122.561 120.570 0.048 0.000 2.500 67 I HA 0.213 4.383 4.170 0.000 0.000 0.286 67 I C -0.685 175.506 176.117 0.124 0.000 1.063 67 I CA -1.185 60.174 61.300 0.097 0.000 1.062 67 I CB 1.961 40.044 38.000 0.138 0.000 1.223 67 I HN -0.261 nan 8.210 nan 0.000 0.435 68 V N 1.681 121.611 119.914 0.027 0.000 3.074 68 V HA 0.592 4.712 4.120 0.000 0.000 0.314 68 V C -0.512 175.365 176.094 -0.362 0.000 1.117 68 V CA -0.784 61.489 62.300 -0.045 0.000 1.014 68 V CB 2.095 33.880 31.823 -0.062 0.000 1.057 68 V HN 0.809 nan 8.190 nan 0.000 0.438 69 E N 1.376 121.373 120.200 -0.339 0.000 2.229 69 E HA 0.369 4.719 4.350 0.000 0.000 0.283 69 E C 0.012 176.416 176.600 -0.328 0.000 1.030 69 E CA -0.686 55.370 56.400 -0.573 0.000 0.836 69 E CB 1.357 30.961 29.700 -0.160 0.000 1.068 69 E HN 0.693 nan 8.360 nan 0.000 0.401 70 I N 2.545 122.898 120.570 -0.363 0.000 2.512 70 I HA 0.100 4.270 4.170 0.000 0.000 0.247 70 I C 0.745 176.774 176.117 -0.148 0.000 1.094 70 I CA 0.781 61.946 61.300 -0.224 0.000 1.427 70 I CB -0.367 37.488 38.000 -0.241 0.000 1.149 70 I HN 0.582 nan 8.210 nan 0.000 0.438 71 D N -1.108 119.205 120.400 -0.145 0.000 2.626 71 D HA 0.254 4.894 4.640 0.000 0.000 0.278 71 D C 0.737 177.087 176.300 0.082 0.000 1.211 71 D CA -0.567 53.438 54.000 0.008 0.000 0.903 71 D CB 1.881 42.744 40.800 0.105 0.000 1.408 71 D HN -0.244 nan 8.370 nan 0.000 0.454 72 R N -0.460 120.163 120.500 0.204 0.000 2.193 72 R HA -0.137 4.203 4.340 0.000 0.000 0.229 72 R C 1.007 177.491 176.300 0.306 0.000 1.110 72 R CA 1.310 57.547 56.100 0.227 0.000 0.988 72 R CB -0.102 30.300 30.300 0.171 0.000 0.871 72 R HN 0.442 nan 8.270 nan 0.000 0.458 73 H N -2.131 116.997 119.070 0.097 0.000 2.592 73 H HA 0.336 4.892 4.556 0.000 0.000 0.279 73 H C -0.206 175.189 175.328 0.112 0.000 1.089 73 H CA -0.397 55.731 56.048 0.134 0.000 1.150 73 H CB -0.037 29.797 29.762 0.120 0.000 1.575 73 H HN 0.039 nan 8.280 nan 0.000 0.547 74 I N 0.730 121.163 120.570 -0.228 0.000 2.610 74 I HA 0.530 4.700 4.170 0.000 0.000 0.289 74 I C -0.329 175.554 176.117 -0.390 0.000 1.163 74 I CA -0.837 60.279 61.300 -0.307 0.000 1.044 74 I CB 2.508 40.226 38.000 -0.469 0.000 1.251 74 I HN 0.294 nan 8.210 nan 0.000 0.424 75 G N 3.692 112.256 108.800 -0.392 0.000 2.680 75 G HA2 0.780 4.740 3.960 0.000 0.000 0.290 75 G HA3 0.780 4.740 3.960 0.000 0.000 0.290 75 G C -1.398 173.322 174.900 -0.301 0.000 1.355 75 G CA -0.671 43.937 45.100 -0.820 0.000 0.903 75 G HN 0.879 nan 8.290 nan 0.000 0.474 76 C N -1.387 117.767 119.300 -0.243 0.000 3.288 76 C HA 0.961 5.421 4.460 0.000 0.000 0.318 76 C C -0.154 174.825 174.990 -0.018 0.000 1.356 76 C CA -0.263 58.710 59.018 -0.075 0.000 1.359 76 C CB 1.079 28.766 27.740 -0.089 0.000 1.688 76 C HN 1.740 nan 8.230 nan 0.000 0.467 77 A N 3.178 126.003 122.820 0.008 0.000 2.374 77 A HA 0.929 5.249 4.320 0.000 0.000 0.317 77 A C -0.444 177.142 177.584 0.003 0.000 1.094 77 A CA -0.547 51.497 52.037 0.011 0.000 0.765 77 A CB 1.264 20.271 19.000 0.012 0.000 1.268 77 A HN 1.654 nan 8.150 nan 0.000 0.438 78 M N 0.356 119.956 119.600 -0.001 0.000 2.662 78 M HA 0.854 5.334 4.480 0.000 0.000 0.310 78 M C -0.595 175.707 176.300 0.004 0.000 1.204 78 M CA -0.537 54.763 55.300 -0.001 0.000 0.891 78 M CB 2.123 34.713 32.600 -0.016 0.000 1.732 78 M HN 0.602 nan 8.290 nan 0.000 0.467 79 S N 0.409 116.116 115.700 0.013 0.000 2.566 79 S HA 0.873 5.343 4.470 0.000 0.000 0.273 79 S C -0.477 174.138 174.600 0.024 0.000 1.157 79 S CA 0.575 58.783 58.200 0.014 0.000 0.938 79 S CB 1.481 64.687 63.200 0.010 0.000 1.087 79 S HN 1.674 nan 8.310 nan 0.000 0.474 80 G N 2.812 111.625 108.800 0.021 0.000 2.297 80 G HA2 -0.026 3.934 3.960 0.000 0.000 0.209 80 G HA3 -0.026 3.934 3.960 0.000 0.000 0.209 80 G C -1.346 173.568 174.900 0.023 0.000 1.267 80 G CA -0.588 44.528 45.100 0.027 0.000 1.127 80 G HN 1.056 nan 8.290 nan 0.000 0.498 81 L N 2.389 123.630 121.223 0.030 0.000 2.536 81 L HA 0.213 4.553 4.340 0.000 0.000 0.282 81 L C 2.311 179.196 176.870 0.026 0.000 1.174 81 L CA 0.417 55.275 54.840 0.029 0.000 0.989 81 L CB -0.102 41.980 42.059 0.038 0.000 1.311 81 L HN 0.873 nan 8.230 nan 0.000 0.455 82 T N -1.572 112.991 114.554 0.015 0.000 2.929 82 T HA -0.195 4.155 4.350 0.000 0.000 0.271 82 T C 1.864 176.568 174.700 0.006 0.000 1.085 82 T CA 0.932 63.036 62.100 0.005 0.000 1.125 82 T CB 0.068 68.938 68.868 0.003 0.000 0.874 82 T HN 0.619 nan 8.240 nan 0.000 0.494 83 A N 2.288 125.118 122.820 0.017 0.000 1.933 83 A HA -0.110 4.210 4.320 0.000 0.000 0.218 83 A C 2.125 179.729 177.584 0.034 0.000 1.175 83 A CA 1.686 53.736 52.037 0.022 0.000 0.628 83 A CB -0.857 18.159 19.000 0.027 0.000 0.814 83 A HN 0.437 nan 8.150 nan 0.000 0.444 84 D N 0.147 120.580 120.400 0.055 0.000 2.190 84 D HA -0.086 4.554 4.640 0.000 0.000 0.200 84 D C 2.023 178.328 176.300 0.008 0.000 0.992 84 D CA 1.458 55.525 54.000 0.112 0.000 0.854 84 D CB -0.304 40.605 40.800 0.182 0.000 0.936 84 D HN 0.452 nan 8.370 nan 0.000 0.462 85 A N 0.543 123.325 122.820 -0.063 0.000 2.172 85 A HA -0.124 4.196 4.320 0.000 0.000 0.216 85 A C 1.991 179.507 177.584 -0.114 0.000 1.154 85 A CA 0.630 52.577 52.037 -0.150 0.000 0.701 85 A CB -0.133 18.804 19.000 -0.105 0.000 0.789 85 A HN -0.013 nan 8.150 nan 0.000 0.465 86 R N 0.945 121.416 120.500 -0.048 0.000 2.097 86 R HA -0.151 4.189 4.340 0.000 0.000 0.236 86 R C 2.579 178.864 176.300 -0.024 0.000 1.135 86 R CA 1.995 58.080 56.100 -0.025 0.000 0.934 86 R CB -1.545 28.757 30.300 0.004 0.000 0.846 86 R HN 0.715 nan 8.270 nan 0.000 0.431 87 S N 0.590 116.290 115.700 0.001 0.000 2.399 87 S HA -0.119 4.351 4.470 0.000 0.000 0.231 87 S C 2.165 176.757 174.600 -0.015 0.000 1.022 87 S CA 1.262 59.480 58.200 0.031 0.000 0.983 87 S CB -0.322 62.945 63.200 0.112 0.000 0.803 87 S HN 0.226 nan 8.310 nan 0.000 0.480 88 M N 0.985 120.488 119.600 -0.161 0.000 2.159 88 M HA 0.047 4.527 4.480 0.000 0.000 0.263 88 M C 2.137 178.385 176.300 -0.086 0.000 1.063 88 M CA 1.485 56.651 55.300 -0.224 0.000 1.110 88 M CB -0.686 31.644 32.600 -0.451 0.000 1.374 88 M HN 0.317 nan 8.290 nan 0.000 0.411 89 I N -0.355 120.163 120.570 -0.087 0.000 2.439 89 I HA -0.192 3.978 4.170 0.000 0.000 0.251 89 I C 2.443 178.537 176.117 -0.038 0.000 1.139 89 I CA 0.933 62.191 61.300 -0.069 0.000 1.438 89 I CB -0.477 37.478 38.000 -0.075 0.000 1.085 89 I HN 0.274 nan 8.210 nan 0.000 0.427 90 E N 1.298 121.493 120.200 -0.008 0.000 2.031 90 E HA -0.308 4.042 4.350 0.000 0.000 0.193 90 E C 2.127 178.739 176.600 0.020 0.000 0.994 90 E CA 1.876 58.280 56.400 0.006 0.000 0.800 90 E CB -0.350 29.366 29.700 0.028 0.000 0.752 90 E HN 0.506 nan 8.360 nan 0.000 0.447 91 H N -0.254 118.794 119.070 -0.036 0.000 2.319 91 H HA -0.081 4.475 4.556 0.000 0.000 0.297 91 H C 1.786 177.084 175.328 -0.050 0.000 1.097 91 H CA 2.606 58.636 56.048 -0.029 0.000 1.285 91 H CB -0.496 29.256 29.762 -0.016 0.000 1.368 91 H HN 0.242 nan 8.280 nan 0.000 0.495 92 A N 0.818 123.622 122.820 -0.027 0.000 1.883 92 A HA -0.199 4.121 4.320 0.000 0.000 0.217 92 A C 2.466 179.963 177.584 -0.146 0.000 1.186 92 A CA 1.843 53.815 52.037 -0.109 0.000 0.624 92 A CB -0.541 18.410 19.000 -0.081 0.000 0.822 92 A HN 0.533 nan 8.150 nan 0.000 0.444 93 R N -1.147 119.287 120.500 -0.111 0.000 2.075 93 R HA -0.072 4.268 4.340 0.000 0.000 0.232 93 R C 2.255 178.493 176.300 -0.104 0.000 1.126 93 R CA 1.755 57.797 56.100 -0.097 0.000 0.963 93 R CB -0.743 29.515 30.300 -0.071 0.000 0.858 93 R HN 0.505 nan 8.270 nan 0.000 0.435 94 T N 0.812 115.293 114.554 -0.123 0.000 2.788 94 T HA -0.109 4.241 4.350 0.000 0.000 0.268 94 T C 1.887 176.481 174.700 -0.177 0.000 1.044 94 T CA 1.316 63.336 62.100 -0.133 0.000 1.139 94 T CB -0.150 68.646 68.868 -0.120 0.000 0.867 94 T HN 0.381 nan 8.240 nan 0.000 0.454 95 A N 1.465 124.136 122.820 -0.249 0.000 1.873 95 A HA 0.209 4.529 4.320 0.000 0.000 0.215 95 A C 2.659 180.177 177.584 -0.109 0.000 1.186 95 A CA 1.730 53.633 52.037 -0.224 0.000 0.616 95 A CB -1.162 17.656 19.000 -0.305 0.000 0.823 95 A HN 0.487 nan 8.150 nan 0.000 0.442 96 A N -0.526 122.234 122.820 -0.099 0.000 1.883 96 A HA -0.042 4.278 4.320 0.000 0.000 0.217 96 A C 2.254 179.842 177.584 0.006 0.000 1.186 96 A CA 1.963 53.983 52.037 -0.029 0.000 0.624 96 A CB -1.038 17.946 19.000 -0.027 0.000 0.822 96 A HN 0.406 nan 8.150 nan 0.000 0.444 97 V N -0.537 119.353 119.914 -0.039 0.000 2.295 97 V HA -0.218 3.902 4.120 0.000 0.000 0.246 97 V C 2.749 178.783 176.094 -0.099 0.000 1.049 97 V CA 2.472 64.743 62.300 -0.049 0.000 1.024 97 V CB -1.232 30.554 31.823 -0.062 0.000 0.648 97 V HN 0.602 nan 8.190 nan 0.000 0.447 98 T N -1.222 113.234 114.554 -0.165 0.000 2.746 98 T HA -0.264 4.086 4.350 0.000 0.000 0.267 98 T C 1.863 176.365 174.700 -0.330 0.000 1.039 98 T CA 2.122 64.006 62.100 -0.359 0.000 1.142 98 T CB -0.370 68.274 68.868 -0.373 0.000 0.866 98 T HN 0.707 nan 8.240 nan 0.000 0.444 99 H N 1.443 120.426 119.070 -0.145 0.000 2.387 99 H HA -0.026 4.530 4.556 0.000 0.000 0.299 99 H C 2.405 177.793 175.328 0.099 0.000 1.099 99 H CA 1.736 57.809 56.048 0.042 0.000 1.315 99 H CB -0.194 29.576 29.762 0.014 0.000 1.380 99 H HN 0.217 nan 8.280 nan 0.000 0.513 100 N N 0.058 118.814 118.700 0.094 0.000 2.120 100 N HA -0.152 4.588 4.740 0.000 0.000 0.188 100 N C 2.050 177.555 175.510 -0.008 0.000 1.024 100 N CA 1.240 54.326 53.050 0.060 0.000 0.852 100 N CB -0.167 38.346 38.487 0.043 0.000 1.003 100 N HN 0.395 nan 8.380 nan 0.000 0.424 101 L N 0.720 121.894 121.223 -0.082 0.000 2.046 101 L HA -0.138 4.202 4.340 0.000 0.000 0.208 101 L C 1.682 178.576 176.870 0.039 0.000 1.077 101 L CA 1.646 56.443 54.840 -0.071 0.000 0.747 101 L CB -0.964 40.989 42.059 -0.178 0.000 0.896 101 L HN 0.186 nan 8.230 nan 0.000 0.432 102 Y N -2.123 118.096 120.300 -0.135 0.000 2.475 102 Y HA 0.009 4.559 4.550 0.000 0.000 0.289 102 Y C 1.349 176.875 175.900 -0.623 0.000 1.121 102 Y CA 0.281 58.178 58.100 -0.338 0.000 1.257 102 Y CB -0.563 37.691 38.460 -0.344 0.000 1.026 102 Y HN 0.259 nan 8.280 nan 0.000 0.555 103 Y N -1.147 119.085 120.300 -0.112 0.000 2.563 103 Y HA 0.206 4.756 4.550 0.000 0.000 0.250 103 Y C 0.340 176.196 175.900 -0.073 0.000 1.126 103 Y CA -0.651 57.359 58.100 -0.150 0.000 1.231 103 Y CB 0.508 38.755 38.460 -0.355 0.000 1.288 103 Y HN -0.074 nan 8.280 nan 0.000 0.537 104 D N 2.321 122.756 120.400 0.058 0.000 2.689 104 D HA -0.217 4.423 4.640 0.000 0.000 0.237 104 D C -0.242 176.101 176.300 0.072 0.000 1.148 104 D CA 1.713 55.742 54.000 0.049 0.000 0.656 104 D CB -0.682 40.136 40.800 0.029 0.000 1.050 104 D HN 0.738 nan 8.370 nan 0.000 0.426 105 E N -1.565 118.698 120.200 0.105 0.000 2.439 105 E HA 0.488 4.838 4.350 0.000 0.000 0.279 105 E C -1.441 175.246 176.600 0.144 0.000 1.077 105 E CA -1.123 55.342 56.400 0.109 0.000 0.849 105 E CB 0.567 30.349 29.700 0.137 0.000 1.408 105 E HN -0.114 nan 8.360 nan 0.000 0.457 106 D N 0.900 121.322 120.400 0.038 0.000 2.255 106 D HA 0.290 4.930 4.640 0.000 0.000 0.249 106 D C -0.411 175.884 176.300 -0.009 0.000 1.078 106 D CA -0.354 53.617 54.000 -0.049 0.000 0.896 106 D CB 1.261 41.849 40.800 -0.353 0.000 1.194 106 D HN 0.460 nan 8.370 nan 0.000 0.429 107 I N 1.755 122.317 120.570 -0.013 0.000 2.556 107 I HA 0.002 4.172 4.170 0.000 0.000 0.284 107 I C 0.388 176.435 176.117 -0.117 0.000 1.114 107 I CA -0.177 60.939 61.300 -0.306 0.000 1.418 107 I CB 0.149 38.003 38.000 -0.243 0.000 1.394 107 I HN 0.192 nan 8.210 nan 0.000 0.552 108 N N 4.501 123.059 118.700 -0.238 0.000 2.441 108 N HA -0.001 4.739 4.740 0.000 0.000 0.251 108 N C 1.100 176.513 175.510 -0.162 0.000 1.242 108 N CA -0.420 52.544 53.050 -0.143 0.000 0.898 108 N CB 1.235 39.627 38.487 -0.157 0.000 1.100 108 N HN 0.516 nan 8.380 nan 0.000 0.443 109 V N 1.764 121.610 119.914 -0.114 0.000 2.332 109 V HA -0.237 3.883 4.120 0.000 0.000 0.248 109 V C 2.222 178.099 176.094 -0.362 0.000 1.055 109 V CA 1.644 63.853 62.300 -0.153 0.000 1.038 109 V CB -0.559 31.286 31.823 0.037 0.000 0.651 109 V HN 0.772 nan 8.190 nan 0.000 0.450 110 E N 0.146 120.126 120.200 -0.368 0.000 2.077 110 E HA -0.192 4.158 4.350 0.000 0.000 0.193 110 E C 2.399 178.647 176.600 -0.587 0.000 0.989 110 E CA 1.614 57.586 56.400 -0.714 0.000 0.800 110 E CB -0.041 29.486 29.700 -0.289 0.000 0.746 110 E HN 0.615 nan 8.360 nan 0.000 0.452 111 S N 1.525 117.016 115.700 -0.347 0.000 2.356 111 S HA -0.145 4.325 4.470 0.000 0.000 0.223 111 S C 1.872 176.293 174.600 -0.298 0.000 1.032 111 S CA 0.775 58.810 58.200 -0.274 0.000 1.005 111 S CB -0.361 62.694 63.200 -0.241 0.000 0.867 111 S HN 0.339 nan 8.310 nan 0.000 0.449 112 L N 1.957 122.989 121.223 -0.317 0.000 2.043 112 L HA -0.160 4.180 4.340 0.000 0.000 0.212 112 L C 2.018 178.695 176.870 -0.321 0.000 1.075 112 L CA 2.015 56.690 54.840 -0.276 0.000 0.752 112 L CB -1.872 40.028 42.059 -0.265 0.000 0.891 112 L HN 0.312 nan 8.230 nan 0.000 0.432 113 T N -0.323 113.913 114.554 -0.531 0.000 2.701 113 T HA -0.225 4.125 4.350 0.000 0.000 0.263 113 T C 1.725 176.072 174.700 -0.588 0.000 1.040 113 T CA 1.618 63.306 62.100 -0.687 0.000 1.147 113 T CB -0.174 67.908 68.868 -1.310 0.000 0.865 113 T HN 0.293 nan 8.240 nan 0.000 0.426 114 Q N 1.329 120.772 119.800 -0.595 0.000 2.152 114 Q HA -0.101 4.239 4.340 0.000 0.000 0.206 114 Q C 2.398 178.372 176.000 -0.044 0.000 0.985 114 Q CA 1.979 57.683 55.803 -0.164 0.000 0.863 114 Q CB -0.820 27.893 28.738 -0.041 0.000 0.904 114 Q HN 0.459 nan 8.270 nan 0.000 0.422 115 S N -1.567 114.093 115.700 -0.067 0.000 2.356 115 S HA -0.097 4.373 4.470 0.000 0.000 0.223 115 S C 1.828 176.512 174.600 0.140 0.000 1.032 115 S CA 1.306 59.551 58.200 0.075 0.000 1.005 115 S CB -0.362 62.868 63.200 0.050 0.000 0.867 115 S HN 0.296 nan 8.310 nan 0.000 0.449 116 V N 1.130 121.074 119.914 0.051 0.000 2.295 116 V HA -0.185 3.935 4.120 0.000 0.000 0.246 116 V C 2.686 178.777 176.094 -0.004 0.000 1.049 116 V CA 1.815 64.130 62.300 0.025 0.000 1.024 116 V CB -1.085 30.709 31.823 -0.047 0.000 0.648 116 V HN 0.665 nan 8.190 nan 0.000 0.447 117 C N 0.212 119.522 119.300 0.016 0.000 2.410 117 C HA -0.152 4.308 4.460 0.000 0.000 0.281 117 C C 2.368 177.408 174.990 0.084 0.000 1.318 117 C CA 0.810 59.881 59.018 0.087 0.000 1.776 117 C CB -1.162 26.695 27.740 0.195 0.000 1.942 117 C HN 0.583 nan 8.230 nan 0.000 0.508 118 D N 0.728 121.162 120.400 0.056 0.000 2.310 118 D HA -0.036 4.604 4.640 0.000 0.000 0.212 118 D C 1.875 178.186 176.300 0.018 0.000 0.965 118 D CA 0.857 54.881 54.000 0.040 0.000 0.879 118 D CB -0.192 40.635 40.800 0.044 0.000 0.921 118 D HN 0.518 nan 8.370 nan 0.000 0.510 119 L N -0.259 120.969 121.223 0.009 0.000 2.307 119 L HA 0.154 4.494 4.340 0.000 0.000 0.211 119 L C 2.474 179.452 176.870 0.181 0.000 1.099 119 L CA 0.349 55.216 54.840 0.046 0.000 0.816 119 L CB -0.470 41.609 42.059 0.032 0.000 0.952 119 L HN -0.100 nan 8.230 nan 0.000 0.455 120 A N 1.528 124.492 122.820 0.239 0.000 1.873 120 A HA -0.252 4.068 4.320 0.000 0.000 0.219 120 A C 2.052 179.818 177.584 0.304 0.000 1.269 120 A CA 1.987 54.198 52.037 0.289 0.000 0.671 120 A CB -1.066 18.067 19.000 0.221 0.000 0.842 120 A HN 0.415 nan 8.150 nan 0.000 0.460 121 L N -0.658 120.693 121.223 0.213 0.000 2.645 121 L HA 0.034 4.374 4.340 0.000 0.000 0.235 121 L C 1.065 177.814 176.870 -0.202 0.000 1.150 121 L CA -0.068 54.822 54.840 0.084 0.000 0.911 121 L CB -0.317 41.700 42.059 -0.071 0.000 1.077 121 L HN 0.301 nan 8.230 nan 0.000 0.438 122 R N 1.224 121.728 120.500 0.006 0.000 4.624 122 R HA 0.126 4.466 4.340 0.000 0.000 0.214 122 R C -0.504 175.785 176.300 -0.018 0.000 2.026 122 R CA 0.027 56.092 56.100 -0.059 0.000 1.676 122 R CB -0.527 29.763 30.300 -0.016 0.000 1.291 122 R HN 0.166 nan 8.270 nan 0.000 0.739 126 R N 1.877 122.347 120.500 -0.049 0.000 2.488 126 R HA 0.124 4.464 4.340 0.000 0.000 0.306 126 R C -0.344 175.932 176.300 -0.040 0.000 1.271 126 R CA -0.316 55.748 56.100 -0.061 0.000 1.022 126 R CB -0.144 30.083 30.300 -0.121 0.000 1.054 126 R HN 0.084 nan 8.270 nan 0.000 0.500 127 L N 5.042 126.252 121.223 -0.021 0.000 2.264 127 L HA 0.483 4.823 4.340 0.000 0.000 0.287 127 L C -0.713 176.152 176.870 -0.009 0.000 1.039 127 L CA -0.497 54.336 54.840 -0.011 0.000 0.829 127 L CB 0.725 42.781 42.059 -0.004 0.000 1.211 127 L HN 0.823 nan 8.230 nan 0.000 0.427 128 M N 3.164 122.762 119.600 -0.004 0.000 2.438 128 M HA 0.046 4.526 4.480 0.000 0.000 0.215 128 M C 0.298 176.605 176.300 0.011 0.000 0.924 128 M CA 0.145 55.431 55.300 -0.024 0.000 0.783 128 M CB 1.375 33.933 32.600 -0.071 0.000 2.350 128 M HN 0.599 nan 8.290 nan 0.000 0.448 129 S N 3.781 119.475 115.700 -0.010 0.000 2.447 129 S HA 0.027 4.497 4.470 0.000 0.000 0.233 129 S C 0.514 175.112 174.600 -0.003 0.000 1.006 129 S CA 0.961 59.164 58.200 0.006 0.000 0.957 129 S CB -0.149 63.046 63.200 -0.008 0.000 0.773 129 S HN 0.800 nan 8.310 nan 0.000 0.507 130 R N -0.907 119.535 120.500 -0.096 0.000 2.752 130 R HA 0.685 5.025 4.340 0.000 0.000 0.271 130 R C -3.695 172.274 176.300 -0.553 0.000 1.026 130 R CA -2.193 53.755 56.100 -0.255 0.000 0.901 130 R CB 0.047 30.238 30.300 -0.181 0.000 1.243 130 R HN -0.034 nan 8.270 nan 0.000 0.463 131 P HA 0.189 nan 4.420 nan 0.000 0.274 131 P C -0.911 176.104 177.300 -0.476 0.000 1.256 131 P CA -0.396 62.132 63.100 -0.952 0.000 0.795 131 P CB 0.315 31.430 31.700 -0.976 0.000 1.038 132 F N -0.531 119.305 119.950 -0.190 0.000 2.418 132 F HA 0.358 4.885 4.527 -0.000 0.000 0.341 132 F C 1.809 177.560 175.800 -0.082 0.000 1.120 132 F CA 0.174 58.116 58.000 -0.097 0.000 1.232 132 F CB 0.279 39.245 39.000 -0.055 0.000 1.175 132 F HN 0.285 nan 8.300 nan 0.000 0.569 133 G N 1.751 110.647 108.800 0.160 0.000 4.125 133 G HA2 0.416 4.376 3.960 0.000 0.000 0.301 133 G HA3 0.416 4.376 3.960 0.000 0.000 0.301 133 G C -1.222 173.726 174.900 0.079 0.000 1.273 133 G CA -0.099 45.051 45.100 0.084 0.000 1.095 133 G HN 0.496 nan 8.290 nan 0.000 0.582 134 V N -0.408 119.559 119.914 0.088 0.000 2.932 134 V HA 0.844 4.964 4.120 0.000 0.000 0.307 134 V C -0.896 175.222 176.094 0.041 0.000 1.147 134 V CA -0.434 61.893 62.300 0.046 0.000 0.951 134 V CB 1.932 33.759 31.823 0.006 0.000 1.031 134 V HN 0.532 nan 8.190 nan 0.000 0.426 135 A N 6.043 128.899 122.820 0.061 0.000 2.288 135 A HA 1.016 5.336 4.320 0.000 0.000 0.328 135 A C -1.256 176.379 177.584 0.085 0.000 1.123 135 A CA -0.761 51.336 52.037 0.100 0.000 0.861 135 A CB 1.454 20.584 19.000 0.216 0.000 1.272 135 A HN 0.984 nan 8.150 nan 0.000 0.490 136 L N -0.124 121.177 121.223 0.129 0.000 2.434 136 L HA 0.484 4.824 4.340 0.000 0.000 0.260 136 L C -1.284 175.687 176.870 0.169 0.000 0.983 136 L CA -0.378 54.517 54.840 0.092 0.000 0.820 136 L CB 2.054 44.121 42.059 0.014 0.000 1.361 136 L HN 0.546 nan 8.230 nan 0.000 0.410 137 L N 3.529 124.812 121.223 0.101 0.000 2.294 137 L HA 0.521 4.861 4.340 0.000 0.000 0.283 137 L C -0.725 176.195 176.870 0.085 0.000 1.015 137 L CA -0.318 54.588 54.840 0.109 0.000 0.831 137 L CB 1.658 43.736 42.059 0.032 0.000 1.217 137 L HN 0.440 nan 8.230 nan 0.000 0.420 138 I N 3.383 124.029 120.570 0.126 0.000 2.304 138 I HA 0.478 4.647 4.170 0.000 0.000 0.291 138 I C 0.305 176.503 176.117 0.135 0.000 1.018 138 I CA 0.110 61.458 61.300 0.080 0.000 1.260 138 I CB 1.554 39.575 38.000 0.035 0.000 1.390 138 I HN 0.602 nan 8.210 nan 0.000 0.475 139 A N 4.863 127.734 122.820 0.085 0.000 2.342 139 A HA 0.966 5.286 4.320 0.000 0.000 0.323 139 A C -0.083 177.571 177.584 0.117 0.000 1.125 139 A CA -0.291 51.821 52.037 0.124 0.000 0.785 139 A CB 1.317 20.396 19.000 0.132 0.000 1.221 139 A HN 0.818 nan 8.150 nan 0.000 0.463 140 G N 0.406 109.303 108.800 0.162 0.000 2.554 140 G HA2 0.557 4.517 3.960 0.000 0.000 0.306 140 G HA3 0.557 4.517 3.960 0.000 0.000 0.306 140 G C -1.737 173.310 174.900 0.246 0.000 1.320 140 G CA -0.407 44.781 45.100 0.147 0.000 0.800 140 G HN 1.153 nan 8.290 nan 0.000 0.481 141 H N 0.157 119.286 119.070 0.098 0.000 2.894 141 H HA 0.629 5.185 4.556 -0.000 0.000 0.367 141 H C -1.766 173.608 175.328 0.077 0.000 1.144 141 H CA -0.155 55.898 56.048 0.009 0.000 1.180 141 H CB 2.641 32.303 29.762 -0.167 0.000 1.758 141 H HN 0.793 nan 8.280 nan 0.000 0.541 142 D N 1.804 121.723 120.400 -0.803 0.000 2.583 142 D HA 0.398 5.038 4.640 0.000 0.000 0.248 142 D C 0.379 176.307 176.300 -0.621 0.000 1.209 142 D CA -0.291 53.424 54.000 -0.476 0.000 0.848 142 D CB 1.006 41.723 40.800 -0.139 0.000 1.431 142 D HN 0.432 nan 8.370 nan 0.000 0.436 143 A N 0.234 122.889 122.820 -0.274 0.000 2.070 143 A HA -0.119 4.201 4.320 0.000 0.000 0.220 143 A C 1.235 178.749 177.584 -0.116 0.000 1.159 143 A CA 1.222 53.171 52.037 -0.147 0.000 0.656 143 A CB -0.602 18.367 19.000 -0.053 0.000 0.800 143 A HN 0.630 nan 8.150 nan 0.000 0.453 144 D N -0.781 119.547 120.400 -0.120 0.000 2.355 144 D HA 0.145 4.785 4.640 0.000 0.000 0.218 144 D C 1.086 177.352 176.300 -0.057 0.000 1.004 144 D CA 1.043 55.002 54.000 -0.068 0.000 0.880 144 D CB 0.428 41.197 40.800 -0.052 0.000 0.911 144 D HN 0.485 nan 8.370 nan 0.000 0.528 145 G N -0.523 108.164 108.800 -0.188 0.000 3.100 145 G HA2 0.271 4.231 3.960 0.000 0.000 0.174 145 G HA3 0.271 4.231 3.960 0.000 0.000 0.174 145 G C -1.293 173.509 174.900 -0.163 0.000 1.136 145 G CA -0.639 44.313 45.100 -0.247 0.000 0.881 145 G HN -0.051 nan 8.290 nan 0.000 0.616 146 Y N 1.495 121.942 120.300 0.246 0.000 2.442 146 Y HA 0.514 5.064 4.550 0.000 0.000 0.330 146 Y C 0.803 176.760 175.900 0.094 0.000 1.129 146 Y CA 0.411 58.633 58.100 0.203 0.000 1.365 146 Y CB 0.796 39.368 38.460 0.187 0.000 1.233 146 Y HN 0.230 nan 8.280 nan 0.000 0.529 147 Q N 2.399 122.334 119.800 0.224 0.000 2.379 147 Q HA 0.621 4.961 4.340 0.000 0.000 0.278 147 Q C -1.902 174.101 176.000 0.005 0.000 1.068 147 Q CA -1.166 54.663 55.803 0.044 0.000 0.816 147 Q CB 3.025 31.815 28.738 0.087 0.000 1.387 147 Q HN 0.555 nan 8.270 nan 0.000 0.413 148 L N 1.869 122.966 121.223 -0.209 0.000 2.381 148 L HA 0.678 5.018 4.340 0.000 0.000 0.274 148 L C -1.996 174.694 176.870 -0.300 0.000 0.988 148 L CA -0.156 54.619 54.840 -0.109 0.000 0.824 148 L CB 1.121 43.154 42.059 -0.044 0.000 1.263 148 L HN 0.538 nan 8.230 nan 0.000 0.410 149 F N 3.223 123.251 119.950 0.130 0.000 2.563 149 F HA 0.460 4.987 4.527 0.000 0.000 0.316 149 F C -0.331 175.633 175.800 0.274 0.000 1.076 149 F CA -0.522 57.593 58.000 0.191 0.000 0.921 149 F CB 1.738 40.750 39.000 0.020 0.000 1.209 149 F HN 0.498 nan 8.300 nan 0.000 0.462 150 H N 1.761 121.121 119.070 0.483 0.000 2.587 150 H HA 0.784 5.340 4.556 0.000 0.000 0.325 150 H C -1.517 174.039 175.328 0.380 0.000 1.012 150 H CA -0.827 55.438 56.048 0.362 0.000 1.213 150 H CB 1.204 31.219 29.762 0.421 0.000 1.431 150 H HN 0.799 nan 8.280 nan 0.000 0.492 151 A N 5.348 128.265 122.820 0.161 0.000 2.318 151 A HA 0.387 4.707 4.320 0.000 0.000 0.317 151 A C -0.630 176.917 177.584 -0.061 0.000 1.159 151 A CA -0.758 51.319 52.037 0.068 0.000 0.799 151 A CB 1.235 20.272 19.000 0.062 0.000 1.194 151 A HN 0.858 nan 8.150 nan 0.000 0.479 152 E N 2.432 122.588 120.200 -0.073 0.000 2.249 152 E HA 0.344 4.694 4.350 0.000 0.000 0.263 152 E C -2.067 174.564 176.600 0.051 0.000 0.950 152 E CA -1.953 54.422 56.400 -0.041 0.000 0.827 152 E CB 1.358 31.012 29.700 -0.077 0.000 1.220 152 E HN 0.325 nan 8.360 nan 0.000 0.411 153 P HA -0.149 nan 4.420 nan 0.000 0.231 153 P C 1.036 178.397 177.300 0.101 0.000 1.158 153 P CA 1.015 64.189 63.100 0.123 0.000 0.763 153 P CB 0.113 31.862 31.700 0.083 0.000 0.805 154 S N -1.932 113.814 115.700 0.076 0.000 2.428 154 S HA 0.114 4.584 4.470 0.000 0.000 0.230 154 S C 1.837 176.490 174.600 0.089 0.000 1.014 154 S CA 0.936 59.182 58.200 0.076 0.000 0.957 154 S CB -1.138 62.092 63.200 0.050 0.000 0.784 154 S HN 0.274 nan 8.310 nan 0.000 0.499 155 G N 0.842 109.697 108.800 0.092 0.000 2.195 155 G HA2 -0.197 3.763 3.960 0.000 0.000 0.224 155 G HA3 -0.197 3.763 3.960 0.000 0.000 0.224 155 G C 0.243 175.180 174.900 0.062 0.000 0.990 155 G CA 0.195 45.350 45.100 0.092 0.000 0.639 155 G HN 1.171 nan 8.290 nan 0.000 0.514 156 T N -0.755 113.810 114.554 0.019 0.000 2.912 156 T HA 0.843 5.193 4.350 0.000 0.000 0.280 156 T C -0.288 174.418 174.700 0.010 0.000 0.989 156 T CA -0.129 61.917 62.100 -0.090 0.000 0.995 156 T CB 2.182 70.965 68.868 -0.142 0.000 1.077 156 T HN 1.603 nan 8.240 nan 0.000 0.531 157 F N -1.331 118.538 119.950 -0.135 0.000 2.654 157 F HA 0.780 5.307 4.527 -0.000 0.000 0.308 157 F C -2.233 173.508 175.800 -0.098 0.000 1.108 157 F CA -1.905 56.076 58.000 -0.033 0.000 0.957 157 F CB 0.912 39.917 39.000 0.008 0.000 1.309 157 F HN 0.622 nan 8.300 nan 0.000 0.446 158 Y N 0.991 121.536 120.300 0.407 0.000 2.570 158 Y HA 0.634 5.184 4.550 0.000 0.000 0.345 158 Y C -0.388 175.659 175.900 0.246 0.000 1.014 158 Y CA -1.074 57.126 58.100 0.166 0.000 1.063 158 Y CB 2.150 40.517 38.460 -0.154 0.000 1.272 158 Y HN 0.822 nan 8.280 nan 0.000 0.477 159 R N 1.843 122.415 120.500 0.120 0.000 2.346 159 R HA 0.516 4.856 4.340 0.000 0.000 0.311 159 R C -1.942 174.167 176.300 -0.319 0.000 0.983 159 R CA -0.316 55.629 56.100 -0.258 0.000 0.880 159 R CB 0.649 30.743 30.300 -0.344 0.000 1.100 159 R HN 0.738 nan 8.270 nan 0.000 0.453 160 Y N 1.436 121.610 120.300 -0.211 0.000 2.602 160 Y HA 0.275 4.825 4.550 0.000 0.000 0.342 160 Y C 0.719 176.418 175.900 -0.335 0.000 1.029 160 Y CA -0.756 57.206 58.100 -0.230 0.000 1.080 160 Y CB 2.294 40.644 38.460 -0.183 0.000 1.284 160 Y HN 0.647 nan 8.280 nan 0.000 0.485 161 N N 0.462 118.959 118.700 -0.338 0.000 2.409 161 N HA 0.376 5.116 4.740 0.000 0.000 0.174 161 N C -0.636 174.507 175.510 -0.612 0.000 1.037 161 N CA 0.529 53.164 53.050 -0.691 0.000 0.898 161 N CB 0.519 37.959 38.487 -1.746 0.000 1.010 161 N HN 0.550 nan 8.380 nan 0.000 0.445 162 A N 0.461 123.011 122.820 -0.451 0.000 2.566 162 A HA 0.684 5.003 4.320 0.000 0.000 0.297 162 A C -1.539 175.876 177.584 -0.282 0.000 1.059 162 A CA -0.536 51.333 52.037 -0.280 0.000 0.691 162 A CB 1.694 20.550 19.000 -0.239 0.000 1.282 162 A HN -0.004 nan 8.150 nan 0.000 0.401 163 K N 0.514 120.726 120.400 -0.313 0.000 2.557 163 K HA 0.776 5.096 4.320 0.000 0.000 0.261 163 K C -1.383 174.995 176.600 -0.370 0.000 0.932 163 K CA 0.457 56.425 56.287 -0.531 0.000 0.829 163 K CB 2.035 34.000 32.500 -0.891 0.000 1.358 163 K HN 1.767 nan 8.250 nan 0.000 0.430 164 A N 4.562 127.166 122.820 -0.360 0.000 2.356 164 A HA 0.809 5.129 4.320 0.000 0.000 0.310 164 A C -0.845 176.578 177.584 -0.268 0.000 1.075 164 A CA -0.780 51.110 52.037 -0.244 0.000 0.746 164 A CB 0.225 19.130 19.000 -0.158 0.000 1.221 164 A HN 0.780 nan 8.150 nan 0.000 0.443 165 I N -0.404 120.036 120.570 -0.216 0.000 2.730 165 I HA 0.977 5.147 4.170 0.000 0.000 0.298 165 I C 0.185 176.253 176.117 -0.082 0.000 1.089 165 I CA -0.326 60.871 61.300 -0.171 0.000 1.041 165 I CB 2.295 40.181 38.000 -0.190 0.000 1.235 165 I HN 1.591 nan 8.210 nan 0.000 0.423 166 G N 3.229 112.003 108.800 -0.043 0.000 2.384 166 G HA2 -0.103 3.857 3.960 0.000 0.000 0.668 166 G HA3 -0.103 3.857 3.960 0.000 0.000 0.668 166 G C 0.271 175.160 174.900 -0.019 0.000 1.280 166 G CA -0.108 44.979 45.100 -0.022 0.000 0.992 166 G HN 1.306 nan 8.290 nan 0.000 0.512 167 S N -1.048 114.645 115.700 -0.011 0.000 2.374 167 S HA -0.011 4.459 4.470 0.000 0.000 0.227 167 S C 2.358 176.949 174.600 -0.015 0.000 1.037 167 S CA 2.404 60.598 58.200 -0.009 0.000 1.024 167 S CB -0.527 62.670 63.200 -0.006 0.000 0.861 167 S HN 2.175 nan 8.310 nan 0.000 0.456 168 G N 1.205 109.992 108.800 -0.021 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 1.402 176.282 174.900 -0.034 0.000 1.165 168 G CA 0.558 45.644 45.100 -0.024 0.000 0.776 168 G HN 0.685 nan 8.290 nan 0.000 0.541 169 S N 2.574 118.247 115.700 -0.045 0.000 2.434 169 S HA -0.335 4.135 4.470 0.000 0.000 0.240 169 S C 2.187 176.753 174.600 -0.058 0.000 1.052 169 S CA 2.030 60.190 58.200 -0.066 0.000 1.198 169 S CB -0.725 62.428 63.200 -0.078 0.000 1.124 169 S HN 0.514 nan 8.310 nan 0.000 0.426 170 E N 2.804 122.980 120.200 -0.039 0.000 2.108 170 E HA -0.186 4.164 4.350 0.000 0.000 0.203 170 E C 2.140 178.724 176.600 -0.026 0.000 1.022 170 E CA 1.988 58.371 56.400 -0.029 0.000 0.823 170 E CB -1.701 27.991 29.700 -0.014 0.000 0.744 170 E HN 0.648 nan 8.360 nan 0.000 0.456 171 G N 1.160 109.946 108.800 -0.023 0.000 2.404 171 G HA2 -0.040 3.920 3.960 0.000 0.000 0.214 171 G HA3 -0.040 3.920 3.960 0.000 0.000 0.214 171 G C 1.889 176.776 174.900 -0.022 0.000 1.189 171 G CA 1.760 46.850 45.100 -0.018 0.000 0.789 171 G HN 0.557 nan 8.290 nan 0.000 0.533 172 A N 0.109 122.911 122.820 -0.031 0.000 1.940 172 A HA -0.123 4.197 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 2.358 54.373 52.037 -0.036 0.000 0.631 172 A CB -0.420 18.552 19.000 -0.047 0.000 0.814 172 A HN 0.408 nan 8.150 nan 0.000 0.446 173 Q N -0.255 119.509 119.800 -0.061 0.000 2.079 173 Q HA 0.019 4.359 4.340 0.000 0.000 0.200 173 Q C 2.118 178.096 176.000 -0.036 0.000 0.974 173 Q CA 2.026 57.784 55.803 -0.074 0.000 0.840 173 Q CB -0.668 28.012 28.738 -0.096 0.000 0.898 173 Q HN 0.553 nan 8.270 nan 0.000 0.430 174 A N 0.209 123.015 122.820 -0.023 0.000 1.908 174 A HA -0.266 4.054 4.320 0.000 0.000 0.218 174 A C 2.036 179.623 177.584 0.005 0.000 1.181 174 A CA 1.938 53.971 52.037 -0.006 0.000 0.627 174 A CB -0.816 18.181 19.000 -0.005 0.000 0.818 174 A HN 0.561 nan 8.150 nan 0.000 0.445 175 E N 0.127 120.328 120.200 0.002 0.000 2.023 175 E HA -0.179 4.171 4.350 0.000 0.000 0.196 175 E C 1.850 178.469 176.600 0.031 0.000 1.003 175 E CA 1.528 57.935 56.400 0.012 0.000 0.809 175 E CB -0.448 29.256 29.700 0.005 0.000 0.755 175 E HN 0.550 nan 8.360 nan 0.000 0.449 176 L N 0.371 121.609 121.223 0.027 0.000 2.051 176 L HA -0.237 4.103 4.340 0.000 0.000 0.214 176 L C 2.558 179.490 176.870 0.103 0.000 1.076 176 L CA 0.733 55.611 54.840 0.062 0.000 0.758 176 L CB -0.595 41.470 42.059 0.010 0.000 0.890 176 L HN 0.361 nan 8.230 nan 0.000 0.433 177 L N 0.080 121.339 121.223 0.061 0.000 2.137 177 L HA -0.258 4.082 4.340 0.000 0.000 0.213 177 L C 2.222 179.156 176.870 0.106 0.000 1.085 177 L CA 1.915 56.800 54.840 0.076 0.000 0.760 177 L CB -1.102 40.982 42.059 0.041 0.000 0.893 177 L HN 0.514 nan 8.230 nan 0.000 0.434 178 N N -0.983 117.768 118.700 0.084 0.000 2.333 178 N HA -0.076 4.664 4.740 0.000 0.000 0.183 178 N C 1.571 177.126 175.510 0.076 0.000 1.030 178 N CA 0.499 53.591 53.050 0.071 0.000 0.867 178 N CB -0.133 38.379 38.487 0.041 0.000 1.027 178 N HN 0.273 nan 8.380 nan 0.000 0.435 179 E N 0.525 120.771 120.200 0.078 0.000 2.118 179 E HA -0.161 4.189 4.350 0.000 0.000 0.195 179 E C 0.714 177.356 176.600 0.070 0.000 0.992 179 E CA 0.567 57.004 56.400 0.062 0.000 0.804 179 E CB -0.166 29.571 29.700 0.062 0.000 0.741 179 E HN 0.366 nan 8.360 nan 0.000 0.458 185 T N -1.355 113.149 114.554 -0.083 0.000 2.952 185 T HA 0.423 4.773 4.350 0.000 0.000 0.286 185 T C 0.663 175.335 174.700 -0.046 0.000 1.024 185 T CA -0.687 61.378 62.100 -0.058 0.000 1.029 185 T CB 1.741 70.580 68.868 -0.047 0.000 1.094 185 T HN 0.478 nan 8.240 nan 0.000 0.515 186 L N 1.258 122.453 121.223 -0.045 0.000 1.989 186 L HA -0.001 4.339 4.340 0.000 0.000 0.211 186 L C 2.662 179.530 176.870 -0.003 0.000 1.071 186 L CA 1.880 56.701 54.840 -0.032 0.000 0.749 186 L CB -0.793 41.244 42.059 -0.037 0.000 0.890 186 L HN 0.748 nan 8.230 nan 0.000 0.431 187 K N -0.426 119.970 120.400 -0.007 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 2.083 58.371 56.287 0.001 0.000 0.927 187 K CB -0.240 32.251 32.500 -0.015 0.000 0.713 187 K HN 0.538 nan 8.250 nan 0.000 0.443 188 E N 0.294 120.486 120.200 -0.014 0.000 2.049 188 E HA -0.217 4.133 4.350 0.000 0.000 0.198 188 E C 2.053 178.651 176.600 -0.003 0.000 1.007 188 E CA 1.264 57.653 56.400 -0.018 0.000 0.809 188 E CB -0.177 29.497 29.700 -0.042 0.000 0.749 188 E HN 0.329 nan 8.360 nan 0.000 0.450 189 A N 1.461 124.283 122.820 0.003 0.000 1.908 189 A HA -0.283 4.037 4.320 0.000 0.000 0.218 189 A C 1.948 179.551 177.584 0.031 0.000 1.181 189 A CA 1.765 53.819 52.037 0.029 0.000 0.627 189 A CB -0.533 18.490 19.000 0.038 0.000 0.818 189 A HN 0.215 nan 8.150 nan 0.000 0.445 190 E N -0.455 119.768 120.200 0.038 0.000 2.038 190 E HA -0.201 4.149 4.350 0.000 0.000 0.195 190 E C 1.920 178.546 176.600 0.042 0.000 1.000 190 E CA 1.284 57.719 56.400 0.060 0.000 0.803 190 E CB -0.282 29.483 29.700 0.110 0.000 0.750 190 E HN 0.412 nan 8.360 nan 0.000 0.448 191 L N 0.544 121.785 121.223 0.029 0.000 2.017 191 L HA -0.167 4.173 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 1.210 56.062 54.840 0.019 0.000 0.745 191 L CB -1.322 40.742 42.059 0.008 0.000 0.894 191 L HN 0.228 nan 8.230 nan 0.000 0.432 192 L N -0.531 120.701 121.223 0.016 0.000 2.013 192 L HA -0.199 4.141 4.340 0.000 0.000 0.212 192 L C 2.560 179.440 176.870 0.017 0.000 1.073 192 L CA 1.582 56.434 54.840 0.019 0.000 0.753 192 L CB -0.710 41.368 42.059 0.031 0.000 0.890 192 L HN -0.010 nan 8.230 nan 0.000 0.432 193 V N -0.809 119.115 119.914 0.017 0.000 2.255 193 V HA -0.301 3.819 4.120 0.000 0.000 0.247 193 V C 2.544 178.638 176.094 -0.000 0.000 1.051 193 V CA 1.721 64.023 62.300 0.003 0.000 1.018 193 V CB -0.622 31.197 31.823 -0.007 0.000 0.641 193 V HN 0.406 nan 8.190 nan 0.000 0.445 194 L N 0.144 121.371 121.223 0.007 0.000 2.042 194 L HA -0.209 4.131 4.340 0.000 0.000 0.210 194 L C 2.426 179.299 176.870 0.005 0.000 1.076 194 L CA 2.165 57.010 54.840 0.008 0.000 0.749 194 L CB -1.083 40.987 42.059 0.019 0.000 0.893 194 L HN 0.381 nan 8.230 nan 0.000 0.432 195 K N -0.265 120.138 120.400 0.005 0.000 1.985 195 K HA -0.171 4.149 4.320 0.000 0.000 0.210 195 K C 2.084 178.684 176.600 0.000 0.000 1.047 195 K CA 1.770 58.059 56.287 0.003 0.000 0.932 195 K CB -0.196 32.307 32.500 0.004 0.000 0.716 195 K HN 0.302 nan 8.250 nan 0.000 0.439 196 I N 1.494 122.063 120.570 -0.001 0.000 2.208 196 I HA -0.307 3.863 4.170 0.000 0.000 0.245 196 I C 2.443 178.554 176.117 -0.010 0.000 1.097 196 I CA 1.160 62.457 61.300 -0.006 0.000 1.363 196 I CB -0.528 37.467 38.000 -0.009 0.000 1.051 196 I HN 0.251 nan 8.210 nan 0.000 0.413 197 L N 0.908 122.125 121.223 -0.010 0.000 2.012 197 L HA -0.250 4.090 4.340 0.000 0.000 0.210 197 L C 2.760 179.625 176.870 -0.008 0.000 1.073 197 L CA 1.655 56.488 54.840 -0.012 0.000 0.748 197 L CB -0.578 41.475 42.059 -0.011 0.000 0.891 197 L HN 0.267 nan 8.230 nan 0.000 0.431 198 K N -0.033 120.365 120.400 -0.004 0.000 2.103 198 K HA -0.244 4.076 4.320 0.000 0.000 0.207 198 K C 2.084 178.682 176.600 -0.004 0.000 1.048 198 K CA 1.598 57.883 56.287 -0.003 0.000 0.930 198 K CB 0.011 32.511 32.500 -0.001 0.000 0.716 198 K HN 0.396 nan 8.250 nan 0.000 0.444 199 Q N -0.041 119.756 119.800 -0.004 0.000 2.119 199 Q HA -0.109 4.231 4.340 0.000 0.000 0.201 199 Q C 2.107 178.103 176.000 -0.006 0.000 0.972 199 Q CA 1.688 57.489 55.803 -0.005 0.000 0.847 199 Q CB 0.080 28.815 28.738 -0.005 0.000 0.903 199 Q HN 0.386 nan 8.270 nan 0.000 0.433 200 V N -2.839 117.070 119.914 -0.009 0.000 3.235 200 V HA 0.130 4.250 4.120 0.000 0.000 0.259 200 V C 0.979 177.068 176.094 -0.009 0.000 1.133 200 V CA 0.232 62.525 62.300 -0.010 0.000 1.128 200 V CB -0.252 31.562 31.823 -0.015 0.000 0.757 200 V HN 0.138 nan 8.190 nan 0.000 0.469 201 M N 1.967 121.562 119.600 -0.008 0.000 2.200 201 M HA 0.276 4.756 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 0.227 55.524 55.300 -0.006 0.000 1.124 201 M CB 0.618 33.215 32.600 -0.005 0.000 1.625 201 M HN 0.340 nan 8.290 nan 0.000 0.463 206 K N 2.510 122.910 120.400 -0.000 0.000 2.336 206 K HA 0.194 4.514 4.320 0.000 0.000 0.290 206 K C 0.198 176.798 176.600 0.001 0.000 1.067 206 K CA -0.269 56.018 56.287 -0.000 0.000 0.962 206 K CB 0.203 32.703 32.500 0.000 0.000 1.008 206 K HN 0.582 nan 8.250 nan 0.000 0.467 207 L N 5.743 126.966 121.223 0.001 0.000 2.615 207 L HA -0.080 4.260 4.340 0.000 0.000 0.271 207 L C -0.361 176.512 176.870 0.004 0.000 1.183 207 L CA 0.381 55.222 54.840 0.002 0.000 0.933 207 L CB 0.039 42.099 42.059 0.002 0.000 1.199 207 L HN 0.783 nan 8.230 nan 0.000 0.487 208 D N 3.580 123.983 120.400 0.005 0.000 2.727 208 D HA 0.210 4.850 4.640 0.000 0.000 0.264 208 D C -0.897 175.408 176.300 0.009 0.000 1.101 208 D CA -0.714 53.290 54.000 0.006 0.000 1.122 208 D CB 0.504 41.306 40.800 0.005 0.000 1.390 208 D HN 0.422 nan 8.370 nan 0.000 0.606 209 E N 0.630 120.836 120.200 0.011 0.000 1.861 209 E HA 0.426 4.776 4.350 0.000 0.000 0.263 209 E C -0.036 176.573 176.600 0.014 0.000 1.137 209 E CA -0.474 55.935 56.400 0.016 0.000 0.944 209 E CB -0.679 29.031 29.700 0.017 0.000 1.092 209 E HN 0.840 nan 8.360 nan 0.000 0.420 210 A N 2.710 125.533 122.820 0.005 0.000 2.598 210 A HA -0.243 4.077 4.320 0.000 0.000 0.678 210 A C -0.181 177.406 177.584 0.005 0.000 1.018 210 A CA 1.184 53.222 52.037 0.003 0.000 1.181 210 A CB -0.617 18.385 19.000 0.003 0.000 3.481 210 A HN 0.850 nan 8.150 nan 0.000 0.561 211 Q N 0.323 120.120 119.800 -0.005 0.000 2.315 211 Q HA 0.777 5.117 4.340 0.000 0.000 0.273 211 Q C -1.388 174.580 176.000 -0.053 0.000 1.053 211 Q CA -0.808 54.989 55.803 -0.011 0.000 0.817 211 Q CB 1.398 30.132 28.738 -0.007 0.000 1.326 211 Q HN 0.877 nan 8.270 nan 0.000 0.423 212 L N 1.826 122.996 121.223 -0.088 0.000 2.303 212 L HA 0.798 5.138 4.340 0.000 0.000 0.266 212 L C -0.611 175.902 176.870 -0.594 0.000 1.011 212 L CA -0.638 54.036 54.840 -0.277 0.000 0.818 212 L CB 2.237 44.181 42.059 -0.191 0.000 1.326 212 L HN 0.955 nan 8.230 nan 0.000 0.435 213 S N 0.063 115.252 115.700 -0.852 0.000 2.595 213 S HA 0.700 5.170 4.470 0.000 0.000 0.270 213 S C -1.002 173.177 174.600 -0.702 0.000 1.145 213 S CA -0.835 56.825 58.200 -0.899 0.000 0.825 213 S CB 1.468 64.368 63.200 -0.499 0.000 1.107 213 S HN 0.991 nan 8.310 nan 0.000 0.461 214 C N 0.857 119.848 119.300 -0.515 0.000 3.332 214 C HA 0.908 5.368 4.460 0.000 0.000 0.329 214 C C -1.512 173.431 174.990 -0.079 0.000 1.434 214 C CA -0.728 58.174 59.018 -0.193 0.000 1.314 214 C CB 0.904 28.607 27.740 -0.062 0.000 1.664 214 C HN 1.216 nan 8.230 nan 0.000 0.457 215 I N 2.904 123.525 120.570 0.085 0.000 2.548 215 I HA 0.684 4.854 4.170 0.000 0.000 0.287 215 I C -0.456 175.805 176.117 0.241 0.000 1.103 215 I CA 0.348 61.775 61.300 0.212 0.000 1.049 215 I CB 1.802 40.008 38.000 0.344 0.000 1.232 215 I HN 1.237 nan 8.210 nan 0.000 0.429 216 T N 3.029 117.724 114.554 0.235 0.000 2.906 216 T HA 0.393 4.743 4.350 0.000 0.000 0.295 216 T C 0.834 175.647 174.700 0.190 0.000 1.061 216 T CA -0.758 61.516 62.100 0.290 0.000 1.000 216 T CB 2.482 71.423 68.868 0.122 0.000 1.103 216 T HN 0.707 nan 8.240 nan 0.000 0.486 217 K N 0.473 120.900 120.400 0.045 0.000 2.074 217 K HA -0.235 4.085 4.320 0.000 0.000 0.209 217 K C 2.100 178.671 176.600 -0.048 0.000 1.048 217 K CA 1.808 57.931 56.287 -0.274 0.000 0.926 217 K CB -0.109 32.047 32.500 -0.574 0.000 0.713 217 K HN 0.769 nan 8.250 nan 0.000 0.444 218 Q N 0.083 119.889 119.800 0.010 0.000 2.049 218 Q HA -0.145 4.195 4.340 0.000 0.000 0.198 218 Q C 0.375 176.399 176.000 0.041 0.000 0.971 218 Q CA 2.145 57.962 55.803 0.024 0.000 0.833 218 Q CB 0.248 29.001 28.738 0.025 0.000 0.896 218 Q HN 0.381 nan 8.270 nan 0.000 0.434 219 D N -0.982 119.452 120.400 0.056 0.000 2.433 219 D HA 0.252 4.892 4.640 0.000 0.000 0.211 219 D C 0.424 176.781 176.300 0.094 0.000 1.114 219 D CA 0.602 54.639 54.000 0.062 0.000 0.837 219 D CB 0.973 41.800 40.800 0.045 0.000 0.984 219 D HN 0.480 nan 8.370 nan 0.000 0.505 220 G N 1.458 110.334 108.800 0.126 0.000 2.552 220 G HA2 -0.308 3.652 3.960 0.000 0.000 0.265 220 G HA3 -0.308 3.652 3.960 0.000 0.000 0.265 220 G C -0.387 174.644 174.900 0.218 0.000 1.234 220 G CA -0.378 44.839 45.100 0.195 0.000 0.944 220 G HN 0.291 nan 8.290 nan 0.000 0.568 221 F N 2.765 122.775 119.950 0.100 0.000 2.424 221 F HA 0.682 5.209 4.527 -0.000 0.000 0.356 221 F C 0.313 176.154 175.800 0.068 0.000 1.110 221 F CA -0.419 57.625 58.000 0.074 0.000 1.161 221 F CB 0.718 39.749 39.000 0.051 0.000 1.115 221 F HN 0.352 nan 8.300 nan 0.000 0.507 222 K N 7.854 127.884 120.400 -0.617 0.000 2.422 222 K HA 0.462 4.782 4.320 0.000 0.000 0.251 222 K C -1.103 175.133 176.600 -0.607 0.000 0.933 222 K CA -0.628 55.400 56.287 -0.432 0.000 0.798 222 K CB 2.693 35.138 32.500 -0.091 0.000 1.238 222 K HN 0.655 nan 8.250 nan 0.000 0.428 223 I N 3.320 123.675 120.570 -0.359 0.000 2.330 223 I HA 0.236 4.406 4.170 0.000 0.000 0.289 223 I C 0.070 176.212 176.117 0.041 0.000 1.001 223 I CA -0.823 60.337 61.300 -0.233 0.000 1.193 223 I CB 0.501 38.438 38.000 -0.106 0.000 1.345 223 I HN 0.390 nan 8.210 nan 0.000 0.461 224 Y N 5.284 125.507 120.300 -0.129 0.000 2.717 224 Y HA -0.071 4.479 4.550 -0.000 0.000 0.330 224 Y C 1.001 176.870 175.900 -0.052 0.000 1.217 224 Y CA -0.963 57.088 58.100 -0.081 0.000 1.506 224 Y CB 0.344 38.764 38.460 -0.067 0.000 1.268 224 Y HN 0.570 nan 8.280 nan 0.000 0.561 225 D N 2.512 122.973 120.400 0.101 0.000 2.313 225 D HA -0.001 4.639 4.640 0.000 0.000 0.247 225 D C 0.159 176.486 176.300 0.044 0.000 1.094 225 D CA -0.378 53.652 54.000 0.051 0.000 0.925 225 D CB 0.784 41.595 40.800 0.019 0.000 1.188 225 D HN 0.637 nan 8.370 nan 0.000 0.430 226 N N 0.751 119.471 118.700 0.033 0.000 2.073 226 N HA -0.291 4.449 4.740 0.000 0.000 0.199 226 N C 1.153 176.672 175.510 0.015 0.000 1.023 226 N CA 1.931 54.997 53.050 0.026 0.000 0.880 226 N CB -0.107 38.390 38.487 0.017 0.000 1.052 226 N HN 0.514 nan 8.380 nan 0.000 0.449 227 E N 0.966 121.167 120.200 0.002 0.000 2.049 227 E HA -0.224 4.126 4.350 0.000 0.000 0.198 227 E C 1.839 178.426 176.600 -0.022 0.000 1.007 227 E CA 1.199 57.593 56.400 -0.010 0.000 0.809 227 E CB -0.146 29.544 29.700 -0.017 0.000 0.749 227 E HN 0.327 nan 8.360 nan 0.000 0.450 228 K N -0.123 120.255 120.400 -0.038 0.000 2.063 228 K HA -0.169 4.151 4.320 0.000 0.000 0.208 228 K C 1.981 178.550 176.600 -0.051 0.000 1.048 228 K CA 1.871 58.107 56.287 -0.085 0.000 0.928 228 K CB -0.177 32.219 32.500 -0.173 0.000 0.713 228 K HN 0.113 nan 8.250 nan 0.000 0.442 229 T N 0.601 115.167 114.554 0.021 0.000 2.812 229 T HA -0.047 4.303 4.350 0.000 0.000 0.264 229 T C 1.853 176.570 174.700 0.030 0.000 1.042 229 T CA 1.077 63.218 62.100 0.067 0.000 1.140 229 T CB -0.319 68.611 68.868 0.103 0.000 0.870 229 T HN 0.425 nan 8.240 nan 0.000 0.445 230 A N 1.993 124.823 122.820 0.016 0.000 1.903 230 A HA -0.263 4.057 4.320 0.000 0.000 0.219 230 A C 2.162 179.746 177.584 -0.000 0.000 1.191 230 A CA 2.141 54.182 52.037 0.007 0.000 0.638 230 A CB -0.753 18.248 19.000 0.002 0.000 0.823 230 A HN 0.622 nan 8.150 nan 0.000 0.451 231 E N -0.418 119.776 120.200 -0.011 0.000 2.118 231 E HA -0.154 4.196 4.350 0.000 0.000 0.195 231 E C 1.956 178.548 176.600 -0.014 0.000 0.992 231 E CA 1.166 57.555 56.400 -0.018 0.000 0.804 231 E CB -0.301 29.380 29.700 -0.032 0.000 0.741 231 E HN 0.642 nan 8.360 nan 0.000 0.458 232 L N 0.931 122.149 121.223 -0.009 0.000 2.141 232 L HA -0.065 4.275 4.340 0.000 0.000 0.209 232 L C 1.538 178.413 176.870 0.009 0.000 1.094 232 L CA 0.328 55.169 54.840 0.002 0.000 0.763 232 L CB -0.166 41.908 42.059 0.026 0.000 0.908 232 L HN 0.095 nan 8.230 nan 0.000 0.437 236 E N 1.444 121.640 120.200 -0.007 0.000 2.219 236 E HA -0.184 4.166 4.350 0.000 0.000 0.198 236 E C 1.769 178.366 176.600 -0.006 0.000 0.998 236 E CA 1.287 57.682 56.400 -0.008 0.000 0.818 236 E CB 0.110 29.803 29.700 -0.011 0.000 0.741 236 E HN 0.379 nan 8.360 nan 0.000 0.477 237 L N 0.967 122.189 121.223 -0.002 0.000 2.068 237 L HA -0.100 4.240 4.340 0.000 0.000 0.204 237 L C 2.342 179.211 176.870 -0.002 0.000 1.076 237 L CA 1.668 56.507 54.840 -0.001 0.000 0.753 237 L CB -0.642 41.419 42.059 0.003 0.000 0.910 237 L HN 0.092 nan 8.230 nan 0.000 0.439 238 K N 0.260 120.659 120.400 -0.002 0.000 2.044 238 K HA -0.254 4.066 4.320 0.000 0.000 0.210 238 K C 1.800 178.398 176.600 -0.004 0.000 1.049 238 K CA 2.087 58.373 56.287 -0.002 0.000 0.927 238 K CB -0.018 32.480 32.500 -0.002 0.000 0.713 238 K HN 0.416 nan 8.250 nan 0.000 0.443 239 E N 0.345 120.542 120.200 -0.005 0.000 2.031 239 E HA -0.175 4.175 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 1.550 57.946 56.400 -0.006 0.000 0.800 239 E CB 0.080 29.776 29.700 -0.007 0.000 0.752 239 E HN 0.273 nan 8.360 nan 0.000 0.447 240 K N 0.663 121.059 120.400 -0.006 0.000 2.147 240 K HA -0.151 4.169 4.320 0.000 0.000 0.205 240 K C 2.062 178.659 176.600 -0.006 0.000 1.049 240 K CA 1.081 57.363 56.287 -0.007 0.000 0.936 240 K CB -0.029 32.466 32.500 -0.008 0.000 0.722 240 K HN 0.198 nan 8.250 nan 0.000 0.446 241 E N 0.795 120.992 120.200 -0.005 0.000 2.015 241 E HA -0.134 4.216 4.350 0.000 0.000 0.191 241 E C 1.957 178.554 176.600 -0.004 0.000 0.991 241 E CA 1.005 57.403 56.400 -0.004 0.000 0.802 241 E CB -0.137 29.561 29.700 -0.003 0.000 0.759 241 E HN 0.269 nan 8.360 nan 0.000 0.447 242 A N 1.188 124.006 122.820 -0.004 0.000 2.259 242 A HA 0.023 4.343 4.320 0.000 0.000 0.212 242 A C 2.060 179.641 177.584 -0.005 0.000 1.178 242 A CA 1.091 53.126 52.037 -0.004 0.000 0.734 242 A CB -0.423 18.575 19.000 -0.004 0.000 0.774 242 A HN 0.247 nan 8.150 nan 0.000 0.481 243 A N -1.570 121.247 122.820 -0.005 0.000 2.238 243 A HA 0.381 4.701 4.320 0.000 0.000 0.208 243 A C 0.673 178.254 177.584 -0.006 0.000 1.177 243 A CA 0.682 52.716 52.037 -0.006 0.000 0.804 243 A CB 0.048 19.044 19.000 -0.007 0.000 0.823 243 A HN 0.392 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