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 1ryz_1_F DATA FIRST_RESID 4 DATA SEQUENCE SDVFHLGLTK NDLQGAQLAI VPGDPERVEK IAALMDKPVK LASHREFTSW DATA SEQUENCE RAELDGKAVI VCSTGIGGPS TSIAVEELAQ LGIRTFLRIG TTGAIQPHIN DATA SEQUENCE VGDVLVTTAS VRLDGASLHF APMEFPAVAD FACTTALVEA AKSIGATTHV DATA SEQUENCE GVTASSDTFY PGQERYDTYS GRVVRRFKGS MEEWQAMGVM NYEMESATLL DATA SEQUENCE TMCASQGLRA GMVAGVIVNR TQQEIPNAET MKQTESHAVK IVVEAARRLL 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 4 S HA 0.000 nan 4.470 nan 0.000 0.327 4 S C 0.000 174.588 174.600 -0.021 0.000 1.055 4 S CA 0.000 58.168 58.200 -0.054 0.000 1.107 4 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 5 D N 0.974 121.367 120.400 -0.012 0.000 2.259 5 D HA 0.186 4.828 4.640 0.004 0.000 0.301 5 D C 0.043 176.372 176.300 0.047 0.000 1.149 5 D CA 0.947 54.959 54.000 0.019 0.000 1.012 5 D CB 1.185 41.996 40.800 0.019 0.000 1.797 5 D HN 0.285 nan 8.370 nan 0.000 0.513 6 V N 0.806 120.749 119.914 0.048 0.000 2.435 6 V HA 0.404 4.526 4.120 0.004 0.000 0.290 6 V C 1.127 177.294 176.094 0.121 0.000 1.030 6 V CA -0.792 61.575 62.300 0.112 0.000 0.881 6 V CB 1.179 33.078 31.823 0.127 0.000 0.983 6 V HN 0.134 nan 8.190 nan 0.000 0.445 7 F N 2.910 122.888 119.950 0.047 0.000 2.411 7 F HA -0.091 4.438 4.527 0.003 0.000 0.299 7 F C 1.379 177.104 175.800 -0.126 0.000 1.077 7 F CA 2.380 60.367 58.000 -0.023 0.000 1.439 7 F CB -0.051 38.954 39.000 0.009 0.000 1.085 7 F HN 0.891 nan 8.300 nan 0.000 0.564 8 H N -1.780 117.354 119.070 0.107 0.000 2.249 8 H HA 0.214 4.771 4.556 0.002 0.000 0.261 8 H C 2.083 177.459 175.328 0.080 0.000 0.976 8 H CA 0.818 56.924 56.048 0.096 0.000 1.322 8 H CB -0.467 29.520 29.762 0.375 0.000 1.418 8 H HN -0.009 nan 8.280 nan 0.000 0.561 9 L N -0.581 120.849 121.223 0.345 0.000 1.963 9 L HA -0.179 4.164 4.340 0.004 0.000 0.220 9 L C 1.970 178.818 176.870 -0.035 0.000 1.076 9 L CA 1.947 56.937 54.840 0.250 0.000 0.772 9 L CB -0.609 41.557 42.059 0.179 0.000 0.892 9 L HN 0.750 nan 8.230 nan 0.000 0.435 10 G N -1.535 107.192 108.800 -0.123 0.000 2.697 10 G HA2 -0.196 3.766 3.960 0.004 0.000 0.200 10 G HA3 -0.196 3.766 3.960 0.004 0.000 0.200 10 G C 0.292 175.118 174.900 -0.123 0.000 1.106 10 G CA -0.054 44.860 45.100 -0.309 0.000 0.748 10 G HN 0.170 nan 8.290 nan 0.000 0.503 11 L N 1.671 122.870 121.223 -0.040 0.000 2.510 11 L HA 0.421 4.763 4.340 0.004 0.000 0.300 11 L C 1.074 177.945 176.870 0.000 0.000 1.283 11 L CA 1.119 55.958 54.840 -0.002 0.000 0.834 11 L CB -0.089 41.989 42.059 0.031 0.000 1.085 11 L HN 0.523 nan 8.230 nan 0.000 0.545 12 T N -1.767 112.790 114.554 0.006 0.000 2.916 12 T HA 0.308 4.660 4.350 0.004 0.000 0.292 12 T C 0.549 175.258 174.700 0.015 0.000 1.064 12 T CA -0.782 61.323 62.100 0.010 0.000 1.011 12 T CB 1.881 70.751 68.868 0.003 0.000 1.152 12 T HN 0.634 nan 8.240 nan 0.000 0.510 13 K N 2.065 122.475 120.400 0.017 0.000 2.052 13 K HA -0.224 4.098 4.320 0.004 0.000 0.215 13 K C 2.009 178.616 176.600 0.011 0.000 1.053 13 K CA 2.787 59.084 56.287 0.016 0.000 0.934 13 K CB -0.834 31.675 32.500 0.015 0.000 0.717 13 K HN 0.687 nan 8.250 nan 0.000 0.450 14 N N 0.349 119.054 118.700 0.009 0.000 2.061 14 N HA -0.160 4.583 4.740 0.004 0.000 0.193 14 N C 0.325 175.838 175.510 0.005 0.000 1.030 14 N CA 1.882 54.935 53.050 0.006 0.000 0.856 14 N CB -0.278 38.211 38.487 0.003 0.000 1.023 14 N HN 0.224 nan 8.380 nan 0.000 0.424 15 D N -0.480 119.923 120.400 0.006 0.000 2.403 15 D HA 0.029 4.671 4.640 0.004 0.000 0.260 15 D C 0.780 177.088 176.300 0.013 0.000 1.243 15 D CA 0.318 54.321 54.000 0.006 0.000 0.918 15 D CB -0.019 40.783 40.800 0.003 0.000 0.939 15 D HN 0.446 nan 8.370 nan 0.000 0.507 16 L N -0.975 120.256 121.223 0.012 0.000 2.806 16 L HA 0.096 4.439 4.340 0.004 0.000 0.242 16 L C 0.154 177.030 176.870 0.009 0.000 1.068 16 L CA -0.089 54.760 54.840 0.014 0.000 0.923 16 L CB 0.386 42.452 42.059 0.011 0.000 1.364 16 L HN -0.177 nan 8.230 nan 0.000 0.511 17 Q N 0.859 120.663 119.800 0.006 0.000 2.451 17 Q HA -0.199 4.143 4.340 0.004 0.000 0.334 17 Q C 1.096 177.097 176.000 0.001 0.000 1.462 17 Q CA 0.871 56.676 55.803 0.004 0.000 0.876 17 Q CB -1.783 26.959 28.738 0.007 0.000 1.125 17 Q HN 0.751 nan 8.270 nan 0.000 0.358 18 G N -0.928 107.871 108.800 -0.001 0.000 2.216 18 G HA2 -0.357 3.605 3.960 0.004 0.000 0.269 18 G HA3 -0.357 3.605 3.960 0.004 0.000 0.269 18 G C 0.518 175.410 174.900 -0.013 0.000 0.981 18 G CA 0.957 46.053 45.100 -0.006 0.000 0.658 18 G HN 1.399 nan 8.290 nan 0.000 0.539 19 A N -0.508 122.303 122.820 -0.014 0.000 2.531 19 A HA 0.517 4.839 4.320 0.004 0.000 0.236 19 A C 0.889 178.445 177.584 -0.047 0.000 1.062 19 A CA 1.152 53.173 52.037 -0.026 0.000 0.760 19 A CB 0.156 19.144 19.000 -0.020 0.000 0.995 19 A HN 0.646 nan 8.150 nan 0.000 0.501 20 Q N 0.877 120.636 119.800 -0.068 0.000 2.227 20 Q HA 0.484 4.827 4.340 0.004 0.000 0.332 20 Q C -1.221 174.685 176.000 -0.156 0.000 0.878 20 Q CA 0.080 55.822 55.803 -0.101 0.000 1.120 20 Q CB 0.729 29.424 28.738 -0.071 0.000 1.315 20 Q HN 0.652 nan 8.270 nan 0.000 0.414 21 L N 0.359 121.477 121.223 -0.175 0.000 2.666 21 L HA 0.769 5.111 4.340 0.004 0.000 0.259 21 L C -2.168 174.590 176.870 -0.186 0.000 0.919 21 L CA -0.390 54.322 54.840 -0.213 0.000 0.927 21 L CB 1.696 43.679 42.059 -0.126 0.000 1.423 21 L HN 0.144 nan 8.230 nan 0.000 0.426 22 A N 5.260 127.933 122.820 -0.245 0.000 2.422 22 A HA 0.757 5.080 4.320 0.004 0.000 0.302 22 A C -1.206 176.376 177.584 -0.004 0.000 1.041 22 A CA -0.466 51.510 52.037 -0.101 0.000 0.708 22 A CB 1.486 20.442 19.000 -0.073 0.000 1.257 22 A HN 0.609 nan 8.150 nan 0.000 0.414 23 I N 2.684 123.268 120.570 0.023 0.000 2.312 23 I HA 0.293 4.466 4.170 0.004 0.000 0.291 23 I C 0.133 176.287 176.117 0.062 0.000 1.031 23 I CA -0.533 60.790 61.300 0.038 0.000 1.293 23 I CB 1.582 39.587 38.000 0.008 0.000 1.403 23 I HN 0.460 nan 8.210 nan 0.000 0.484 24 V N 6.028 125.991 119.914 0.082 0.000 2.192 24 V HA 0.444 4.567 4.120 0.004 0.000 0.264 24 V C -2.376 173.723 176.094 0.008 0.000 1.155 24 V CA -1.894 60.438 62.300 0.054 0.000 1.005 24 V CB -0.220 31.637 31.823 0.058 0.000 1.201 24 V HN 0.467 nan 8.190 nan 0.000 0.468 25 P HA 0.264 nan 4.420 nan 0.000 0.277 25 P C 1.081 178.375 177.300 -0.010 0.000 1.240 25 P CA 0.373 63.467 63.100 -0.009 0.000 0.798 25 P CB 1.881 33.573 31.700 -0.014 0.000 0.979 26 G N 1.710 110.500 108.800 -0.016 0.000 2.575 26 G HA2 -0.157 3.805 3.960 0.004 0.000 0.215 26 G HA3 -0.157 3.805 3.960 0.004 0.000 0.215 26 G C 0.522 175.433 174.900 0.018 0.000 1.262 26 G CA 0.477 45.571 45.100 -0.009 0.000 0.807 26 G HN 0.586 nan 8.290 nan 0.000 0.567 27 D N 0.897 121.306 120.400 0.016 0.000 2.406 27 D HA -0.001 4.641 4.640 0.004 0.000 0.234 27 D C -1.073 175.252 176.300 0.042 0.000 1.196 27 D CA -0.821 53.197 54.000 0.030 0.000 0.881 27 D CB 1.674 42.484 40.800 0.016 0.000 1.205 27 D HN 0.083 nan 8.370 nan 0.000 0.453 28 P HA 0.027 nan 4.420 nan 0.000 0.239 28 P C 0.637 177.966 177.300 0.047 0.000 1.188 28 P CA 0.636 63.785 63.100 0.082 0.000 0.794 28 P CB 0.561 32.325 31.700 0.107 0.000 0.937 29 E N 0.425 120.637 120.200 0.019 0.000 2.005 29 E HA -0.100 4.252 4.350 0.004 0.000 0.191 29 E C 2.228 178.789 176.600 -0.065 0.000 0.987 29 E CA 0.590 56.980 56.400 -0.016 0.000 0.814 29 E CB -0.333 29.362 29.700 -0.009 0.000 0.772 29 E HN -0.023 nan 8.360 nan 0.000 0.453 30 R N 0.769 121.240 120.500 -0.048 0.000 2.224 30 R HA -0.236 4.106 4.340 0.004 0.000 0.255 30 R C 2.438 178.671 176.300 -0.112 0.000 1.130 30 R CA 1.293 57.353 56.100 -0.067 0.000 0.957 30 R CB -1.569 28.707 30.300 -0.040 0.000 0.907 30 R HN 0.163 nan 8.270 nan 0.000 0.446 31 V N 1.212 121.063 119.914 -0.103 0.000 2.277 31 V HA -0.310 3.812 4.120 0.004 0.000 0.253 31 V C 2.383 178.255 176.094 -0.369 0.000 1.067 31 V CA 2.297 64.501 62.300 -0.161 0.000 1.047 31 V CB -0.510 31.266 31.823 -0.078 0.000 0.649 31 V HN 0.436 nan 8.190 nan 0.000 0.447 32 E N -0.381 119.558 120.200 -0.436 0.000 2.017 32 E HA -0.215 4.137 4.350 0.004 0.000 0.193 32 E C 2.400 178.756 176.600 -0.407 0.000 0.997 32 E CA 1.211 57.229 56.400 -0.636 0.000 0.804 32 E CB -0.178 29.283 29.700 -0.399 0.000 0.757 32 E HN 0.439 nan 8.360 nan 0.000 0.448 33 K N 0.563 120.819 120.400 -0.240 0.000 2.077 33 K HA -0.212 4.111 4.320 0.004 0.000 0.213 33 K C 2.077 178.582 176.600 -0.158 0.000 1.051 33 K CA 1.122 57.310 56.287 -0.163 0.000 0.929 33 K CB -0.520 31.913 32.500 -0.111 0.000 0.715 33 K HN 0.179 nan 8.250 nan 0.000 0.451 34 I N 0.850 121.322 120.570 -0.163 0.000 2.209 34 I HA -0.191 3.981 4.170 0.004 0.000 0.220 34 I C 2.429 178.457 176.117 -0.149 0.000 1.056 34 I CA 1.334 62.559 61.300 -0.125 0.000 1.354 34 I CB -1.759 36.182 38.000 -0.099 0.000 1.145 34 I HN 0.116 nan 8.210 nan 0.000 0.396 35 A N 1.034 123.744 122.820 -0.184 0.000 2.030 35 A HA -0.337 3.986 4.320 0.004 0.000 0.226 35 A C 2.232 179.729 177.584 -0.146 0.000 1.282 35 A CA 2.858 54.797 52.037 -0.163 0.000 0.691 35 A CB -1.283 17.554 19.000 -0.272 0.000 0.829 35 A HN 0.641 nan 8.150 nan 0.000 0.497 36 A N -2.301 120.391 122.820 -0.212 0.000 2.248 36 A HA 0.266 4.589 4.320 0.004 0.000 0.210 36 A C 1.673 179.212 177.584 -0.075 0.000 1.174 36 A CA 1.372 53.324 52.037 -0.141 0.000 0.750 36 A CB -0.303 18.599 19.000 -0.163 0.000 0.780 36 A HN 0.447 nan 8.150 nan 0.000 0.478 37 L N -2.086 119.096 121.223 -0.068 0.000 2.609 37 L HA 0.345 4.687 4.340 0.004 0.000 0.230 37 L C 0.978 177.834 176.870 -0.024 0.000 1.087 37 L CA 0.676 55.491 54.840 -0.043 0.000 0.874 37 L CB -0.158 41.873 42.059 -0.046 0.000 1.114 37 L HN 0.319 nan 8.230 nan 0.000 0.488 38 M N -1.556 118.034 119.600 -0.017 0.000 2.310 38 M HA 0.234 4.716 4.480 0.004 0.000 0.241 38 M C -0.281 176.026 176.300 0.011 0.000 1.162 38 M CA -0.371 54.929 55.300 -0.001 0.000 0.958 38 M CB 0.286 32.889 32.600 0.005 0.000 1.348 38 M HN -0.219 nan 8.290 nan 0.000 0.541 39 D N 1.330 121.741 120.400 0.018 0.000 2.264 39 D HA 0.209 4.852 4.640 0.004 0.000 0.250 39 D C -0.610 175.715 176.300 0.041 0.000 1.113 39 D CA -0.011 54.004 54.000 0.025 0.000 0.871 39 D CB 0.556 41.367 40.800 0.018 0.000 1.167 39 D HN 0.422 nan 8.370 nan 0.000 0.447 40 K N 0.433 120.861 120.400 0.047 0.000 4.007 40 K HA -0.137 4.185 4.320 0.004 0.000 0.279 40 K C -2.377 174.283 176.600 0.101 0.000 0.919 40 K CA -0.017 56.308 56.287 0.063 0.000 0.800 40 K CB -1.397 31.131 32.500 0.047 0.000 1.572 40 K HN 0.352 nan 8.250 nan 0.000 0.443 41 P HA 0.128 nan 4.420 nan 0.000 0.269 41 P C -0.409 177.092 177.300 0.335 0.000 1.209 41 P CA -0.202 63.056 63.100 0.264 0.000 0.776 41 P CB 1.186 33.032 31.700 0.243 0.000 0.876 42 V N 2.534 122.672 119.914 0.373 0.000 2.624 42 V HA 0.180 4.302 4.120 0.004 0.000 0.294 42 V C 0.334 176.279 176.094 -0.247 0.000 1.077 42 V CA -0.925 61.401 62.300 0.042 0.000 0.905 42 V CB 1.497 33.323 31.823 0.006 0.000 1.025 42 V HN 0.573 nan 8.190 nan 0.000 0.440 43 K N 3.216 122.973 120.400 -1.071 0.000 2.485 43 K HA 0.304 4.626 4.320 0.004 0.000 0.277 43 K C 0.068 176.351 176.600 -0.528 0.000 0.990 43 K CA 0.308 55.756 56.287 -1.399 0.000 0.994 43 K CB 0.694 32.274 32.500 -1.533 0.000 0.906 43 K HN 0.658 nan 8.250 nan 0.000 0.488 44 L N 2.249 123.281 121.223 -0.318 0.000 2.694 44 L HA 0.376 4.718 4.340 0.004 0.000 0.228 44 L C 0.015 176.851 176.870 -0.056 0.000 1.048 44 L CA 0.065 54.831 54.840 -0.124 0.000 0.887 44 L CB 0.918 42.958 42.059 -0.031 0.000 1.265 44 L HN 0.767 nan 8.230 nan 0.000 0.492 45 A N -0.792 122.018 122.820 -0.017 0.000 2.597 45 A HA 0.661 4.983 4.320 0.004 0.000 0.292 45 A C -1.194 176.474 177.584 0.140 0.000 1.057 45 A CA -0.200 51.898 52.037 0.102 0.000 0.674 45 A CB 1.579 20.679 19.000 0.167 0.000 1.278 45 A HN -0.157 nan 8.150 nan 0.000 0.416 46 S N -0.134 115.663 115.700 0.161 0.000 2.609 46 S HA 0.608 5.080 4.470 0.004 0.000 0.250 46 S C -0.569 173.959 174.600 -0.120 0.000 1.112 46 S CA -0.324 57.923 58.200 0.078 0.000 1.102 46 S CB 0.216 63.416 63.200 -0.001 0.000 1.124 46 S HN 0.798 nan 8.310 nan 0.000 0.460 47 H N 3.439 122.497 119.070 -0.019 0.000 2.249 47 H HA 0.523 5.080 4.556 0.003 0.000 0.261 47 H C 1.982 177.212 175.328 -0.165 0.000 0.976 47 H CA 0.435 56.425 56.048 -0.098 0.000 1.322 47 H CB 0.123 29.812 29.762 -0.120 0.000 1.418 47 H HN 0.469 nan 8.280 nan 0.000 0.561 48 R N -0.653 119.740 120.500 -0.178 0.000 1.966 48 R HA 0.182 4.524 4.340 0.004 0.000 0.191 48 R C 0.695 176.898 176.300 -0.160 0.000 1.542 48 R CA 0.519 56.463 56.100 -0.260 0.000 1.210 48 R CB 0.601 30.625 30.300 -0.460 0.000 1.039 48 R HN 0.038 nan 8.270 nan 0.000 0.476 49 E N -0.074 120.004 120.200 -0.203 0.000 2.714 49 E HA 0.156 4.508 4.350 0.004 0.000 0.219 49 E C -1.055 175.857 176.600 0.520 0.000 0.979 49 E CA -0.140 56.349 56.400 0.148 0.000 1.092 49 E CB 0.708 30.531 29.700 0.205 0.000 1.049 49 E HN 0.206 nan 8.360 nan 0.000 0.487 50 F N 1.276 121.286 119.950 0.100 0.000 2.334 50 F HA 0.334 4.863 4.527 0.003 0.000 0.343 50 F C 0.364 176.244 175.800 0.133 0.000 1.136 50 F CA -0.795 57.271 58.000 0.111 0.000 1.237 50 F CB 0.996 40.066 39.000 0.117 0.000 1.525 50 F HN -0.359 nan 8.300 nan 0.000 0.528 51 T N 1.538 116.275 114.554 0.304 0.000 2.845 51 T HA 0.430 4.783 4.350 0.004 0.000 0.288 51 T C -0.093 174.780 174.700 0.288 0.000 0.980 51 T CA -0.537 61.721 62.100 0.263 0.000 1.071 51 T CB 1.486 70.504 68.868 0.251 0.000 0.941 51 T HN 0.518 nan 8.240 nan 0.000 0.487 52 S N 1.576 117.449 115.700 0.287 0.000 2.548 52 S HA 0.712 5.184 4.470 0.004 0.000 0.276 52 S C -1.672 173.123 174.600 0.326 0.000 1.129 52 S CA -1.131 57.251 58.200 0.302 0.000 0.931 52 S CB 1.054 64.372 63.200 0.197 0.000 1.068 52 S HN 0.645 nan 8.310 nan 0.000 0.480 53 W N 1.239 122.565 121.300 0.043 0.000 2.804 53 W HA 0.775 5.437 4.660 0.003 0.000 0.352 53 W C 0.341 176.874 176.519 0.023 0.000 1.153 53 W CA -0.980 56.384 57.345 0.031 0.000 1.119 53 W CB 1.348 30.823 29.460 0.025 0.000 1.448 53 W HN 0.848 nan 8.180 nan 0.000 0.600 54 R N 0.838 121.507 120.500 0.281 0.000 2.686 54 R HA 0.815 5.157 4.340 0.004 0.000 0.286 54 R C -0.740 175.653 176.300 0.155 0.000 0.969 54 R CA -0.367 55.828 56.100 0.158 0.000 0.898 54 R CB 1.614 31.967 30.300 0.088 0.000 1.183 54 R HN 0.615 nan 8.270 nan 0.000 0.456 55 A N 2.283 125.163 122.820 0.100 0.000 2.548 55 A HA 0.619 4.942 4.320 0.004 0.000 0.262 55 A C -1.359 176.252 177.584 0.045 0.000 1.271 55 A CA -0.593 51.489 52.037 0.075 0.000 0.839 55 A CB 1.656 20.688 19.000 0.053 0.000 1.381 55 A HN 0.708 nan 8.150 nan 0.000 0.468 56 E N -0.358 119.861 120.200 0.031 0.000 2.287 56 E HA 0.478 4.830 4.350 0.004 0.000 0.274 56 E C -2.442 174.164 176.600 0.010 0.000 0.896 56 E CA -0.477 55.934 56.400 0.018 0.000 0.788 56 E CB 1.626 31.337 29.700 0.020 0.000 1.244 56 E HN 0.463 nan 8.360 nan 0.000 0.408 57 L N 3.935 125.160 121.223 0.003 0.000 2.365 57 L HA 0.405 4.747 4.340 0.004 0.000 0.273 57 L C -0.274 176.594 176.870 -0.004 0.000 1.000 57 L CA 0.133 54.972 54.840 -0.002 0.000 0.819 57 L CB 1.509 43.563 42.059 -0.008 0.000 1.284 57 L HN 0.632 nan 8.230 nan 0.000 0.418 58 D N 4.055 124.452 120.400 -0.004 0.000 2.793 58 D HA -0.209 4.434 4.640 0.004 0.000 0.228 58 D C 1.123 177.421 176.300 -0.003 0.000 1.168 58 D CA 1.748 55.746 54.000 -0.004 0.000 0.650 58 D CB -0.689 40.107 40.800 -0.007 0.000 1.052 58 D HN 1.110 nan 8.370 nan 0.000 0.420 59 G N -1.653 107.146 108.800 -0.001 0.000 2.253 59 G HA2 -0.263 3.699 3.960 0.004 0.000 0.209 59 G HA3 -0.263 3.699 3.960 0.004 0.000 0.209 59 G C 0.435 175.335 174.900 -0.000 0.000 0.997 59 G CA 0.265 45.365 45.100 -0.000 0.000 0.640 59 G HN 0.482 nan 8.290 nan 0.000 0.496 60 K N 0.223 120.622 120.400 -0.002 0.000 2.280 60 K HA 0.819 5.141 4.320 0.004 0.000 0.234 60 K C 0.069 176.668 176.600 -0.000 0.000 1.028 60 K CA -0.244 56.041 56.287 -0.003 0.000 0.882 60 K CB 1.898 34.392 32.500 -0.009 0.000 1.194 60 K HN 0.478 nan 8.250 nan 0.000 0.458 61 A N 0.970 123.789 122.820 -0.001 0.000 2.310 61 A HA 0.590 4.912 4.320 0.004 0.000 0.299 61 A C -0.616 176.966 177.584 -0.003 0.000 1.147 61 A CA -0.431 51.608 52.037 0.004 0.000 0.818 61 A CB 0.564 19.567 19.000 0.005 0.000 1.096 61 A HN 0.338 nan 8.150 nan 0.000 0.495 62 V N 2.562 122.480 119.914 0.006 0.000 3.160 62 V HA 0.553 4.675 4.120 0.004 0.000 0.310 62 V C -0.645 175.460 176.094 0.020 0.000 1.181 62 V CA -0.618 61.681 62.300 -0.001 0.000 1.047 62 V CB 2.108 33.928 31.823 -0.005 0.000 1.068 62 V HN 0.808 nan 8.190 nan 0.000 0.441 63 I N 0.985 121.562 120.570 0.012 0.000 3.108 63 I HA 0.772 4.944 4.170 0.004 0.000 0.312 63 I C -0.855 175.291 176.117 0.049 0.000 1.095 63 I CA -0.658 60.668 61.300 0.044 0.000 1.000 63 I CB 2.320 40.339 38.000 0.032 0.000 1.229 63 I HN 0.357 nan 8.210 nan 0.000 0.454 64 V N 1.689 121.653 119.914 0.085 0.000 3.048 64 V HA 0.543 4.665 4.120 0.004 0.000 0.303 64 V C -1.185 174.973 176.094 0.107 0.000 1.214 64 V CA -0.668 61.675 62.300 0.072 0.000 0.984 64 V CB 2.406 34.253 31.823 0.039 0.000 1.054 64 V HN 0.933 nan 8.190 nan 0.000 0.430 65 C N 3.152 122.504 119.300 0.087 0.000 3.094 65 C HA 0.579 5.041 4.460 0.004 0.000 0.414 65 C C 0.175 175.200 174.990 0.058 0.000 0.993 65 C CA -0.128 58.950 59.018 0.099 0.000 1.217 65 C CB 0.912 28.710 27.740 0.098 0.000 1.603 65 C HN 1.296 nan 8.230 nan 0.000 0.564 66 S N 3.636 119.389 115.700 0.088 0.000 2.560 66 S HA 0.306 4.779 4.470 0.004 0.000 0.284 66 S C 1.060 175.664 174.600 0.006 0.000 1.327 66 S CA 0.574 58.816 58.200 0.070 0.000 1.055 66 S CB 1.230 64.507 63.200 0.129 0.000 0.868 66 S HN 1.196 nan 8.310 nan 0.000 0.506 67 T N -0.563 113.970 114.554 -0.035 0.000 3.042 67 T HA 0.534 4.886 4.350 0.004 0.000 0.245 67 T C 1.140 175.819 174.700 -0.036 0.000 1.029 67 T CA 0.311 62.324 62.100 -0.146 0.000 1.120 67 T CB -0.829 67.957 68.868 -0.138 0.000 0.917 67 T HN 2.056 nan 8.240 nan 0.000 0.467 68 G N 1.256 110.096 108.800 0.066 0.000 2.662 68 G HA2 0.082 4.044 3.960 0.004 0.000 0.686 68 G HA3 0.082 4.044 3.960 0.004 0.000 0.686 68 G C -0.801 174.130 174.900 0.051 0.000 1.271 68 G CA -0.746 44.431 45.100 0.128 0.000 0.816 68 G HN 0.510 nan 8.290 nan 0.000 0.608 69 I N 2.206 122.805 120.570 0.048 0.000 2.710 69 I HA 0.433 4.605 4.170 0.004 0.000 0.286 69 I C 1.492 177.607 176.117 -0.004 0.000 1.181 69 I CA 2.187 63.491 61.300 0.007 0.000 1.430 69 I CB 0.358 38.365 38.000 0.012 0.000 1.367 69 I HN 2.300 nan 8.210 nan 0.000 0.577 70 G N 4.070 112.847 108.800 -0.038 0.000 2.856 70 G HA2 -0.072 3.890 3.960 0.004 0.000 0.674 70 G HA3 -0.072 3.890 3.960 0.004 0.000 0.674 70 G C 0.762 175.631 174.900 -0.051 0.000 1.519 70 G CA -0.330 44.745 45.100 -0.042 0.000 0.940 70 G HN 1.132 nan 8.290 nan 0.000 0.564 71 G N 0.052 108.815 108.800 -0.061 0.000 2.422 71 G HA2 0.153 4.115 3.960 0.004 0.000 0.218 71 G HA3 0.153 4.115 3.960 0.004 0.000 0.218 71 G C 0.109 174.966 174.900 -0.072 0.000 1.140 71 G CA 1.784 46.834 45.100 -0.084 0.000 0.775 71 G HN 0.680 nan 8.290 nan 0.000 0.545 72 P HA -0.135 nan 4.420 nan 0.000 0.215 72 P C 2.300 179.589 177.300 -0.018 0.000 1.157 72 P CA 1.753 64.833 63.100 -0.032 0.000 0.874 72 P CB -0.047 31.646 31.700 -0.011 0.000 0.790 73 S N -1.701 114.004 115.700 0.008 0.000 2.356 73 S HA -0.155 4.318 4.470 0.004 0.000 0.223 73 S C 1.936 176.462 174.600 -0.123 0.000 1.032 73 S CA 2.054 60.283 58.200 0.049 0.000 1.005 73 S CB -1.346 61.922 63.200 0.113 0.000 0.867 73 S HN 0.161 nan 8.310 nan 0.000 0.449 74 T N 1.929 116.395 114.554 -0.147 0.000 2.665 74 T HA -0.115 4.237 4.350 0.004 0.000 0.268 74 T C 2.041 176.591 174.700 -0.250 0.000 1.035 74 T CA 1.751 63.715 62.100 -0.227 0.000 1.151 74 T CB -0.722 68.029 68.868 -0.195 0.000 0.862 74 T HN 0.504 nan 8.240 nan 0.000 0.438 75 S N 1.347 116.945 115.700 -0.170 0.000 2.413 75 S HA -0.145 4.327 4.470 0.004 0.000 0.237 75 S C 1.974 176.501 174.600 -0.121 0.000 1.044 75 S CA 1.257 59.392 58.200 -0.109 0.000 1.024 75 S CB -0.604 62.596 63.200 -0.000 0.000 0.829 75 S HN 0.494 nan 8.310 nan 0.000 0.475 76 I N 1.449 121.915 120.570 -0.174 0.000 2.235 76 I HA -0.108 4.064 4.170 0.004 0.000 0.241 76 I C 2.830 178.818 176.117 -0.215 0.000 1.085 76 I CA 0.942 62.126 61.300 -0.193 0.000 1.378 76 I CB -0.815 37.066 38.000 -0.198 0.000 1.076 76 I HN 0.291 nan 8.210 nan 0.000 0.415 77 A N 1.216 123.789 122.820 -0.411 0.000 1.841 77 A HA -0.186 4.136 4.320 0.004 0.000 0.216 77 A C 2.457 179.926 177.584 -0.192 0.000 1.199 77 A CA 2.180 53.993 52.037 -0.372 0.000 0.621 77 A CB -1.220 17.461 19.000 -0.531 0.000 0.835 77 A HN 0.192 nan 8.150 nan 0.000 0.445 78 V N 0.414 120.149 119.914 -0.299 0.000 2.236 78 V HA -0.380 3.742 4.120 0.004 0.000 0.255 78 V C 2.682 178.665 176.094 -0.185 0.000 1.068 78 V CA 2.932 64.951 62.300 -0.467 0.000 1.044 78 V CB -1.006 30.455 31.823 -0.604 0.000 0.653 78 V HN 0.813 nan 8.190 nan 0.000 0.448 79 E N 0.673 120.806 120.200 -0.111 0.000 2.021 79 E HA -0.260 4.092 4.350 0.004 0.000 0.200 79 E C 2.099 178.736 176.600 0.062 0.000 1.015 79 E CA 2.233 58.634 56.400 0.002 0.000 0.824 79 E CB -0.482 29.226 29.700 0.013 0.000 0.762 79 E HN 0.695 nan 8.360 nan 0.000 0.454 80 E N -0.106 120.126 120.200 0.054 0.000 2.265 80 E HA -0.130 4.222 4.350 0.004 0.000 0.196 80 E C 2.181 178.846 176.600 0.109 0.000 0.996 80 E CA 0.570 57.026 56.400 0.093 0.000 0.832 80 E CB -0.066 29.706 29.700 0.120 0.000 0.756 80 E HN 0.334 nan 8.360 nan 0.000 0.491 81 L N 0.335 121.641 121.223 0.138 0.000 2.022 81 L HA -0.103 4.239 4.340 0.004 0.000 0.204 81 L C 2.605 179.593 176.870 0.196 0.000 1.076 81 L CA 0.937 55.892 54.840 0.192 0.000 0.749 81 L CB -0.501 41.772 42.059 0.356 0.000 0.903 81 L HN 0.130 nan 8.230 nan 0.000 0.439 82 A N -0.619 122.393 122.820 0.321 0.000 1.948 82 A HA -0.332 3.991 4.320 0.004 0.000 0.220 82 A C 2.162 179.820 177.584 0.124 0.000 1.177 82 A CA 2.107 54.290 52.037 0.243 0.000 0.636 82 A CB -0.686 18.498 19.000 0.307 0.000 0.815 82 A HN 0.528 nan 8.150 nan 0.000 0.449 83 Q N -0.619 119.248 119.800 0.111 0.000 2.061 83 Q HA -0.152 4.190 4.340 0.004 0.000 0.204 83 Q C 2.026 178.064 176.000 0.064 0.000 0.984 83 Q CA 1.675 57.525 55.803 0.079 0.000 0.846 83 Q CB -0.254 28.531 28.738 0.078 0.000 0.902 83 Q HN 0.731 nan 8.270 nan 0.000 0.421 84 L N -2.004 119.259 121.223 0.067 0.000 2.083 84 L HA -0.106 4.236 4.340 0.004 0.000 0.209 84 L C 1.694 178.581 176.870 0.029 0.000 1.083 84 L CA 1.258 56.127 54.840 0.048 0.000 0.752 84 L CB -0.088 42.001 42.059 0.051 0.000 0.899 84 L HN 0.574 nan 8.230 nan 0.000 0.433 85 G N -1.906 106.908 108.800 0.023 0.000 3.609 85 G HA2 -0.048 3.914 3.960 0.004 0.000 0.219 85 G HA3 -0.048 3.914 3.960 0.004 0.000 0.219 85 G C 0.261 175.134 174.900 -0.045 0.000 0.951 85 G CA -0.636 44.461 45.100 -0.004 0.000 0.867 85 G HN -0.028 nan 8.290 nan 0.000 0.478 86 I N 2.518 123.041 120.570 -0.079 0.000 2.742 86 I HA 0.109 4.281 4.170 0.004 0.000 0.287 86 I C 1.329 177.278 176.117 -0.280 0.000 1.186 86 I CA 0.682 61.832 61.300 -0.249 0.000 1.417 86 I CB 0.604 38.373 38.000 -0.385 0.000 1.377 86 I HN 0.223 nan 8.210 nan 0.000 0.556 87 R N 3.396 123.730 120.500 -0.276 0.000 2.287 87 R HA 0.154 4.496 4.340 0.004 0.000 0.197 87 R C 0.166 176.346 176.300 -0.201 0.000 0.900 87 R CA 0.370 56.378 56.100 -0.153 0.000 1.052 87 R CB 0.320 30.579 30.300 -0.068 0.000 1.117 87 R HN 0.515 nan 8.270 nan 0.000 0.568 88 T N 1.488 115.840 114.554 -0.338 0.000 2.823 88 T HA 0.573 4.925 4.350 0.004 0.000 0.279 88 T C -0.581 173.829 174.700 -0.482 0.000 0.998 88 T CA -0.254 61.701 62.100 -0.243 0.000 0.994 88 T CB 1.313 70.102 68.868 -0.132 0.000 0.960 88 T HN -0.187 nan 8.240 nan 0.000 0.448 89 F N 1.160 121.097 119.950 -0.021 0.000 2.712 89 F HA 0.824 5.354 4.527 0.005 0.000 0.367 89 F C -0.394 175.387 175.800 -0.031 0.000 1.132 89 F CA -1.266 56.717 58.000 -0.029 0.000 1.066 89 F CB 1.403 40.378 39.000 -0.041 0.000 1.416 89 F HN 0.213 nan 8.300 nan 0.000 0.515 90 L N 1.588 122.925 121.223 0.190 0.000 2.949 90 L HA 0.287 4.629 4.340 0.004 0.000 0.258 90 L C -1.141 175.765 176.870 0.059 0.000 0.941 90 L CA -0.535 54.354 54.840 0.080 0.000 1.053 90 L CB 1.979 44.057 42.059 0.032 0.000 1.550 90 L HN 0.504 nan 8.230 nan 0.000 0.493 91 R N 3.693 124.210 120.500 0.029 0.000 2.486 91 R HA 0.828 5.170 4.340 0.004 0.000 0.286 91 R C -1.331 174.965 176.300 -0.007 0.000 0.999 91 R CA -0.206 55.896 56.100 0.002 0.000 0.993 91 R CB 1.627 31.913 30.300 -0.024 0.000 1.084 91 R HN 0.589 nan 8.270 nan 0.000 0.487 92 I N 2.968 123.531 120.570 -0.012 0.000 2.610 92 I HA 0.723 4.895 4.170 0.004 0.000 0.289 92 I C -1.002 175.104 176.117 -0.018 0.000 1.163 92 I CA -0.243 61.049 61.300 -0.013 0.000 1.044 92 I CB 1.940 39.933 38.000 -0.011 0.000 1.251 92 I HN 0.835 nan 8.210 nan 0.000 0.424 93 G N 3.840 112.630 108.800 -0.017 0.000 2.731 93 G HA2 0.647 4.609 3.960 0.004 0.000 0.309 93 G HA3 0.647 4.609 3.960 0.004 0.000 0.309 93 G C -0.933 173.960 174.900 -0.012 0.000 1.273 93 G CA 0.111 45.199 45.100 -0.019 0.000 0.798 93 G HN 0.631 nan 8.290 nan 0.000 0.509 94 T N -3.637 110.910 114.554 -0.012 0.000 2.804 94 T HA 0.859 5.212 4.350 0.004 0.000 0.272 94 T C 0.072 174.770 174.700 -0.004 0.000 0.986 94 T CA 0.204 62.304 62.100 -0.001 0.000 0.999 94 T CB 1.853 70.726 68.868 0.008 0.000 1.307 94 T HN 1.790 nan 8.240 nan 0.000 0.586 95 T N -2.464 112.097 114.554 0.011 0.000 2.649 95 T HA 0.502 4.854 4.350 0.004 0.000 0.263 95 T C -1.352 173.371 174.700 0.038 0.000 2.101 95 T CA -0.120 61.993 62.100 0.021 0.000 0.946 95 T CB 0.208 69.081 68.868 0.008 0.000 2.250 95 T HN 1.510 nan 8.240 nan 0.000 0.410 96 G N 0.101 108.933 108.800 0.054 0.000 2.574 96 G HA2 0.816 4.778 3.960 0.004 0.000 0.299 96 G HA3 0.816 4.778 3.960 0.004 0.000 0.299 96 G C -0.481 174.435 174.900 0.025 0.000 1.298 96 G CA 0.084 45.217 45.100 0.055 0.000 0.952 96 G HN 1.049 nan 8.290 nan 0.000 0.477 97 A N 0.134 122.952 122.820 -0.002 0.000 2.271 97 A HA 0.680 5.002 4.320 0.004 0.000 0.288 97 A C 0.826 178.384 177.584 -0.043 0.000 1.094 97 A CA -0.527 51.478 52.037 -0.052 0.000 0.828 97 A CB 0.468 19.422 19.000 -0.076 0.000 1.091 97 A HN 0.546 nan 8.150 nan 0.000 0.493 98 I N -1.216 119.294 120.570 -0.100 0.000 3.718 98 I HA 0.074 4.246 4.170 0.004 0.000 0.297 98 I C 0.367 176.470 176.117 -0.025 0.000 1.220 98 I CA 0.388 61.635 61.300 -0.089 0.000 1.381 98 I CB -1.476 36.381 38.000 -0.239 0.000 1.238 98 I HN 0.462 nan 8.210 nan 0.000 0.448 99 Q N 3.801 123.592 119.800 -0.014 0.000 2.327 99 Q HA 0.179 4.521 4.340 0.004 0.000 0.254 99 Q C -1.608 174.441 176.000 0.080 0.000 0.952 99 Q CA -1.550 54.303 55.803 0.083 0.000 0.884 99 Q CB 0.985 29.882 28.738 0.264 0.000 1.224 99 Q HN 0.163 nan 8.270 nan 0.000 0.422 100 P HA -0.084 nan 4.420 nan 0.000 0.245 100 P C 0.583 177.938 177.300 0.093 0.000 1.212 100 P CA 1.002 64.140 63.100 0.065 0.000 0.774 100 P CB 0.224 31.952 31.700 0.048 0.000 0.999 101 H N -1.215 117.828 119.070 -0.046 0.000 2.592 101 H HA 0.159 4.717 4.556 0.004 0.000 0.265 101 H C 0.645 175.949 175.328 -0.041 0.000 0.955 101 H CA -0.338 55.689 56.048 -0.035 0.000 1.175 101 H CB -0.359 29.379 29.762 -0.040 0.000 1.433 101 H HN -0.024 nan 8.280 nan 0.000 0.537 102 I N 2.841 123.094 120.570 -0.528 0.000 2.634 102 I HA 0.057 4.229 4.170 0.004 0.000 0.284 102 I C 0.370 176.387 176.117 -0.167 0.000 1.124 102 I CA -0.079 60.932 61.300 -0.481 0.000 1.417 102 I CB 0.512 38.291 38.000 -0.368 0.000 1.396 102 I HN 0.200 nan 8.210 nan 0.000 0.571 103 N N 3.525 122.176 118.700 -0.083 0.000 2.432 103 N HA 0.267 5.009 4.740 0.004 0.000 0.292 103 N C 0.702 176.205 175.510 -0.013 0.000 1.193 103 N CA -0.552 52.481 53.050 -0.028 0.000 0.878 103 N CB 2.528 41.012 38.487 -0.006 0.000 1.252 103 N HN 0.262 nan 8.380 nan 0.000 0.520 104 V N -0.170 119.743 119.914 -0.000 0.000 3.488 104 V HA 0.063 4.185 4.120 0.004 0.000 0.273 104 V C 1.559 177.665 176.094 0.020 0.000 1.209 104 V CA 1.280 63.586 62.300 0.011 0.000 1.179 104 V CB -0.914 30.918 31.823 0.016 0.000 0.842 104 V HN 0.852 nan 8.190 nan 0.000 0.515 105 G N -0.760 108.048 108.800 0.014 0.000 3.342 105 G HA2 0.173 4.135 3.960 0.004 0.000 0.252 105 G HA3 0.173 4.135 3.960 0.004 0.000 0.252 105 G C -0.164 174.731 174.900 -0.009 0.000 1.011 105 G CA -0.298 44.814 45.100 0.019 0.000 0.869 105 G HN 0.515 nan 8.290 nan 0.000 0.514 106 D N 0.044 120.442 120.400 -0.003 0.000 2.358 106 D HA 0.444 5.086 4.640 0.004 0.000 0.244 106 D C -0.076 176.227 176.300 0.005 0.000 1.163 106 D CA -0.192 53.806 54.000 -0.002 0.000 0.945 106 D CB 2.483 43.334 40.800 0.085 0.000 1.152 106 D HN 0.048 nan 8.370 nan 0.000 0.451 107 V N 0.453 120.364 119.914 -0.004 0.000 2.789 107 V HA 0.630 4.752 4.120 0.004 0.000 0.311 107 V C -1.684 174.424 176.094 0.024 0.000 1.073 107 V CA -0.663 61.639 62.300 0.002 0.000 0.921 107 V CB 1.348 33.159 31.823 -0.020 0.000 1.009 107 V HN 0.477 nan 8.190 nan 0.000 0.426 108 L N 5.795 127.032 121.223 0.022 0.000 2.381 108 L HA 0.832 5.174 4.340 0.004 0.000 0.268 108 L C -0.825 176.050 176.870 0.008 0.000 0.997 108 L CA -1.030 53.829 54.840 0.032 0.000 0.818 108 L CB 1.942 44.014 42.059 0.022 0.000 1.310 108 L HN 0.410 nan 8.230 nan 0.000 0.416 109 V N 0.203 120.122 119.914 0.009 0.000 2.581 109 V HA 0.524 4.646 4.120 0.004 0.000 0.303 109 V C -0.008 176.084 176.094 -0.002 0.000 1.041 109 V CA -0.383 61.914 62.300 -0.005 0.000 0.907 109 V CB 1.974 33.789 31.823 -0.014 0.000 0.994 109 V HN 0.851 nan 8.190 nan 0.000 0.442 110 T N 1.565 116.113 114.554 -0.009 0.000 2.758 110 T HA 0.264 4.616 4.350 0.004 0.000 0.285 110 T C 1.205 175.905 174.700 -0.000 0.000 0.981 110 T CA -0.057 62.038 62.100 -0.008 0.000 0.965 110 T CB 1.340 70.196 68.868 -0.020 0.000 0.927 110 T HN 0.906 nan 8.240 nan 0.000 0.448 111 T N 0.645 115.204 114.554 0.009 0.000 2.812 111 T HA 0.370 4.722 4.350 0.004 0.000 0.264 111 T C 0.828 175.541 174.700 0.022 0.000 1.042 111 T CA 0.448 62.562 62.100 0.023 0.000 1.140 111 T CB -0.001 68.886 68.868 0.032 0.000 0.870 111 T HN 0.929 nan 8.240 nan 0.000 0.445 112 A N 0.614 123.441 122.820 0.012 0.000 2.590 112 A HA 0.625 4.947 4.320 0.004 0.000 0.294 112 A C -0.771 176.811 177.584 -0.003 0.000 1.046 112 A CA -0.649 51.395 52.037 0.011 0.000 0.684 112 A CB 0.860 19.873 19.000 0.021 0.000 1.279 112 A HN 0.650 nan 8.150 nan 0.000 0.415 113 S N -0.045 115.649 115.700 -0.009 0.000 2.536 113 S HA 0.650 5.122 4.470 0.004 0.000 0.298 113 S C -0.339 174.242 174.600 -0.030 0.000 1.083 113 S CA -0.731 57.449 58.200 -0.034 0.000 0.995 113 S CB 1.482 64.650 63.200 -0.053 0.000 1.058 113 S HN 1.394 nan 8.310 nan 0.000 0.488 114 V N 3.338 123.211 119.914 -0.069 0.000 2.416 114 V HA 0.044 4.166 4.120 0.004 0.000 0.260 114 V C 0.929 176.974 176.094 -0.083 0.000 1.018 114 V CA 0.094 62.351 62.300 -0.073 0.000 1.120 114 V CB -1.324 30.363 31.823 -0.228 0.000 1.081 114 V HN 0.759 nan 8.190 nan 0.000 0.474 115 R N 5.573 126.072 120.500 -0.001 0.000 2.816 115 R HA 0.038 4.380 4.340 0.004 0.000 0.344 115 R C 0.397 176.721 176.300 0.041 0.000 1.065 115 R CA 0.174 56.287 56.100 0.022 0.000 0.995 115 R CB -0.082 30.256 30.300 0.062 0.000 0.984 115 R HN 0.659 nan 8.270 nan 0.000 0.435 116 L N 1.990 123.224 121.223 0.018 0.000 3.014 116 L HA 0.085 4.427 4.340 0.004 0.000 0.263 116 L C 0.875 177.817 176.870 0.120 0.000 1.207 116 L CA -0.296 54.602 54.840 0.097 0.000 1.017 116 L CB -0.235 41.861 42.059 0.061 0.000 1.360 116 L HN 0.629 nan 8.230 nan 0.000 0.560 117 D N -0.496 119.944 120.400 0.068 0.000 2.406 117 D HA 0.234 4.876 4.640 0.004 0.000 0.288 117 D C 0.875 177.216 176.300 0.068 0.000 1.186 117 D CA 0.395 54.425 54.000 0.050 0.000 1.098 117 D CB 1.327 42.136 40.800 0.015 0.000 1.160 117 D HN -0.050 nan 8.370 nan 0.000 0.561 118 G N -1.630 107.204 108.800 0.057 0.000 2.316 118 G HA2 0.243 4.205 3.960 0.004 0.000 0.196 118 G HA3 0.243 4.205 3.960 0.004 0.000 0.196 118 G C 1.258 176.212 174.900 0.089 0.000 1.478 118 G CA 0.782 45.934 45.100 0.086 0.000 0.595 118 G HN 0.631 nan 8.290 nan 0.000 1.111 119 A N 1.793 124.613 122.820 0.001 0.000 1.972 119 A HA 0.050 4.372 4.320 0.004 0.000 0.219 119 A C 2.541 180.171 177.584 0.077 0.000 1.169 119 A CA 2.483 54.436 52.037 -0.141 0.000 0.635 119 A CB -0.692 18.238 19.000 -0.117 0.000 0.810 119 A HN 1.026 nan 8.150 nan 0.000 0.446 120 S N -0.287 115.495 115.700 0.137 0.000 2.537 120 S HA 0.005 4.477 4.470 0.004 0.000 0.240 120 S C 1.263 176.108 174.600 0.408 0.000 0.981 120 S CA 1.039 59.359 58.200 0.200 0.000 0.948 120 S CB -0.588 62.624 63.200 0.021 0.000 0.759 120 S HN 0.453 nan 8.310 nan 0.000 0.531 121 L N 0.797 122.230 121.223 0.349 0.000 2.612 121 L HA 0.219 4.561 4.340 0.004 0.000 0.230 121 L C 1.242 178.303 176.870 0.319 0.000 1.140 121 L CA 0.335 55.366 54.840 0.318 0.000 0.896 121 L CB -0.392 41.816 42.059 0.249 0.000 1.065 121 L HN 0.510 nan 8.230 nan 0.000 0.447 122 H N -1.947 117.075 119.070 -0.079 0.000 2.505 122 H HA 0.160 4.718 4.556 0.002 0.000 0.286 122 H C 0.661 175.510 175.328 -0.797 0.000 1.072 122 H CA -0.075 55.702 56.048 -0.451 0.000 1.141 122 H CB 0.568 29.994 29.762 -0.559 0.000 1.550 122 H HN 0.286 nan 8.280 nan 0.000 0.547 123 F N 0.293 120.259 119.950 0.027 0.000 2.463 123 F HA 0.466 4.995 4.527 0.004 0.000 0.271 123 F C 0.949 176.667 175.800 -0.138 0.000 0.888 123 F CA -0.220 57.736 58.000 -0.072 0.000 1.149 123 F CB 0.409 39.337 39.000 -0.121 0.000 1.071 123 F HN -0.031 nan 8.300 nan 0.000 0.802 124 A N -0.046 122.819 122.820 0.074 0.000 2.498 124 A HA 0.758 5.080 4.320 0.004 0.000 0.298 124 A C -2.718 174.902 177.584 0.061 0.000 1.075 124 A CA -1.682 50.317 52.037 -0.064 0.000 0.714 124 A CB 0.491 19.222 19.000 -0.447 0.000 1.299 124 A HN -0.090 nan 8.150 nan 0.000 0.407 125 P HA 0.007 nan 4.420 nan 0.000 0.269 125 P C 1.041 178.427 177.300 0.143 0.000 1.211 125 P CA -0.346 62.819 63.100 0.109 0.000 0.781 125 P CB 0.313 32.079 31.700 0.109 0.000 0.877 126 M N 0.971 120.643 119.600 0.120 0.000 2.623 126 M HA -0.148 4.334 4.480 0.004 0.000 0.258 126 M C 0.735 177.113 176.300 0.131 0.000 1.067 126 M CA 1.791 57.165 55.300 0.124 0.000 1.068 126 M CB -0.980 31.681 32.600 0.103 0.000 1.409 126 M HN 0.326 nan 8.290 nan 0.000 0.504 127 E N -0.628 119.656 120.200 0.141 0.000 2.042 127 E HA 0.022 4.374 4.350 0.004 0.000 0.189 127 E C 0.327 177.020 176.600 0.156 0.000 0.974 127 E CA 0.140 56.614 56.400 0.123 0.000 0.806 127 E CB -0.247 29.514 29.700 0.102 0.000 0.769 127 E HN 0.320 nan 8.360 nan 0.000 0.451 128 F N 3.081 123.057 119.950 0.044 0.000 2.623 128 F HA -0.028 4.502 4.527 0.004 0.000 0.381 128 F C -1.808 174.013 175.800 0.035 0.000 1.081 128 F CA -1.257 56.767 58.000 0.040 0.000 1.293 128 F CB 0.375 39.404 39.000 0.048 0.000 1.006 128 F HN -0.020 nan 8.300 nan 0.000 0.578 129 P HA 0.230 nan 4.420 nan 0.000 0.282 129 P C -1.354 176.057 177.300 0.185 0.000 1.259 129 P CA -0.578 62.575 63.100 0.089 0.000 0.826 129 P CB 1.437 33.114 31.700 -0.038 0.000 1.064 130 A N 2.278 125.163 122.820 0.108 0.000 2.840 130 A HA 0.218 4.540 4.320 0.004 0.000 0.269 130 A C 0.639 178.258 177.584 0.057 0.000 1.439 130 A CA -0.272 51.811 52.037 0.078 0.000 1.083 130 A CB -1.134 17.885 19.000 0.031 0.000 1.019 130 A HN 0.416 nan 8.150 nan 0.000 0.607 131 V N 0.226 120.186 119.914 0.075 0.000 3.051 131 V HA 0.540 4.662 4.120 0.004 0.000 0.306 131 V C 0.576 176.709 176.094 0.064 0.000 1.083 131 V CA 0.335 62.667 62.300 0.054 0.000 1.104 131 V CB 1.407 33.248 31.823 0.031 0.000 1.027 131 V HN 0.722 nan 8.190 nan 0.000 0.483 132 A N 3.638 126.492 122.820 0.056 0.000 2.350 132 A HA 0.542 4.864 4.320 0.004 0.000 0.324 132 A C -0.433 177.196 177.584 0.076 0.000 1.118 132 A CA -0.669 51.400 52.037 0.054 0.000 0.783 132 A CB 0.983 20.000 19.000 0.029 0.000 1.236 132 A HN 0.961 nan 8.150 nan 0.000 0.457 133 D N 1.126 121.572 120.400 0.077 0.000 2.658 133 D HA -0.093 4.549 4.640 0.004 0.000 0.230 133 D C 0.780 177.144 176.300 0.105 0.000 1.118 133 D CA 0.482 54.541 54.000 0.099 0.000 0.848 133 D CB 0.012 40.858 40.800 0.076 0.000 1.160 133 D HN 0.416 nan 8.370 nan 0.000 0.497 134 F N 4.413 124.371 119.950 0.014 0.000 2.091 134 F HA -0.258 4.271 4.527 0.003 0.000 0.299 134 F C 1.999 177.803 175.800 0.007 0.000 1.103 134 F CA 2.135 60.140 58.000 0.008 0.000 1.228 134 F CB -0.594 38.410 39.000 0.005 0.000 0.984 134 F HN 0.484 nan 8.300 nan 0.000 0.477 135 A N -0.507 122.238 122.820 -0.124 0.000 1.841 135 A HA -0.200 4.122 4.320 0.004 0.000 0.214 135 A C 2.445 179.919 177.584 -0.184 0.000 1.195 135 A CA 1.705 53.617 52.037 -0.207 0.000 0.611 135 A CB -1.655 17.329 19.000 -0.028 0.000 0.835 135 A HN 0.572 nan 8.150 nan 0.000 0.443 136 C N -0.622 118.626 119.300 -0.085 0.000 2.385 136 C HA -0.171 4.291 4.460 0.004 0.000 0.275 136 C C 3.086 178.018 174.990 -0.096 0.000 1.207 136 C CA 1.854 60.834 59.018 -0.063 0.000 1.760 136 C CB -1.633 26.098 27.740 -0.015 0.000 2.051 136 C HN 0.693 nan 8.230 nan 0.000 0.467 137 T N -0.660 113.823 114.554 -0.118 0.000 2.720 137 T HA -0.181 4.171 4.350 0.004 0.000 0.268 137 T C 1.735 176.326 174.700 -0.181 0.000 1.037 137 T CA 2.121 64.147 62.100 -0.123 0.000 1.144 137 T CB -0.489 68.319 68.868 -0.099 0.000 0.864 137 T HN 0.605 nan 8.240 nan 0.000 0.444 138 T N 1.655 116.020 114.554 -0.315 0.000 2.770 138 T HA 0.081 4.434 4.350 0.004 0.000 0.263 138 T C 2.434 177.026 174.700 -0.179 0.000 1.039 138 T CA 1.028 62.942 62.100 -0.310 0.000 1.142 138 T CB -0.560 68.006 68.868 -0.503 0.000 0.868 138 T HN 0.425 nan 8.240 nan 0.000 0.435 139 A N 1.069 123.795 122.820 -0.156 0.000 1.986 139 A HA -0.061 4.262 4.320 0.004 0.000 0.220 139 A C 2.192 179.731 177.584 -0.075 0.000 1.171 139 A CA 1.371 53.349 52.037 -0.097 0.000 0.640 139 A CB -0.780 18.173 19.000 -0.078 0.000 0.811 139 A HN 0.516 nan 8.150 nan 0.000 0.451 140 L N -1.224 119.954 121.223 -0.076 0.000 2.270 140 L HA -0.028 4.315 4.340 0.004 0.000 0.210 140 L C 2.247 179.084 176.870 -0.055 0.000 1.104 140 L CA 0.309 55.116 54.840 -0.055 0.000 0.804 140 L CB -0.098 41.933 42.059 -0.045 0.000 0.937 140 L HN 0.234 nan 8.230 nan 0.000 0.450 141 V N -0.090 119.783 119.914 -0.068 0.000 2.719 141 V HA -0.151 3.971 4.120 0.004 0.000 0.252 141 V C 2.180 178.240 176.094 -0.058 0.000 1.065 141 V CA 1.289 63.553 62.300 -0.060 0.000 1.086 141 V CB -0.137 31.648 31.823 -0.064 0.000 0.700 141 V HN 0.459 nan 8.190 nan 0.000 0.467 142 E N 0.690 120.853 120.200 -0.061 0.000 2.016 142 E HA -0.121 4.231 4.350 0.004 0.000 0.190 142 E C 2.396 178.970 176.600 -0.044 0.000 0.985 142 E CA 1.168 57.537 56.400 -0.051 0.000 0.802 142 E CB -0.408 29.261 29.700 -0.053 0.000 0.762 142 E HN 0.527 nan 8.360 nan 0.000 0.448 143 A N 2.205 125.000 122.820 -0.042 0.000 1.859 143 A HA -0.276 4.046 4.320 0.004 0.000 0.218 143 A C 2.533 180.096 177.584 -0.035 0.000 1.209 143 A CA 2.484 54.501 52.037 -0.033 0.000 0.639 143 A CB -1.175 17.807 19.000 -0.030 0.000 0.835 143 A HN 0.320 nan 8.150 nan 0.000 0.450 144 A N -0.883 121.913 122.820 -0.041 0.000 2.032 144 A HA -0.225 4.097 4.320 0.004 0.000 0.221 144 A C 2.109 179.656 177.584 -0.061 0.000 1.165 144 A CA 2.289 54.295 52.037 -0.052 0.000 0.645 144 A CB -0.434 18.532 19.000 -0.057 0.000 0.807 144 A HN 0.661 nan 8.150 nan 0.000 0.453 145 K N 0.017 120.385 120.400 -0.053 0.000 2.078 145 K HA -0.071 4.251 4.320 0.004 0.000 0.203 145 K C 2.063 178.638 176.600 -0.042 0.000 1.043 145 K CA 1.223 57.479 56.287 -0.052 0.000 0.960 145 K CB -0.211 32.261 32.500 -0.046 0.000 0.761 145 K HN 0.514 nan 8.250 nan 0.000 0.448 146 S N 1.244 116.923 115.700 -0.035 0.000 2.559 146 S HA -0.134 4.338 4.470 0.004 0.000 0.250 146 S C 1.395 175.981 174.600 -0.024 0.000 0.977 146 S CA 1.160 59.344 58.200 -0.027 0.000 0.958 146 S CB -0.903 62.283 63.200 -0.023 0.000 0.751 146 S HN 0.573 nan 8.310 nan 0.000 0.534 147 I N -4.331 116.220 120.570 -0.031 0.000 3.809 147 I HA 0.508 4.680 4.170 0.004 0.000 0.325 147 I C 0.392 176.479 176.117 -0.050 0.000 1.447 147 I CA -0.430 60.854 61.300 -0.027 0.000 1.027 147 I CB 0.011 38.005 38.000 -0.010 0.000 1.567 147 I HN 0.122 nan 8.210 nan 0.000 0.616 148 G N 2.460 111.226 108.800 -0.057 0.000 2.256 148 G HA2 0.041 4.003 3.960 0.004 0.000 0.218 148 G HA3 0.041 4.003 3.960 0.004 0.000 0.218 148 G C -0.028 174.804 174.900 -0.113 0.000 0.485 148 G CA 0.416 45.471 45.100 -0.074 0.000 1.003 148 G HN 1.129 nan 8.290 nan 0.000 0.360 149 A N 2.542 125.282 122.820 -0.132 0.000 2.380 149 A HA 0.882 5.205 4.320 0.004 0.000 0.315 149 A C 0.620 178.104 177.584 -0.167 0.000 1.101 149 A CA -0.052 51.875 52.037 -0.184 0.000 0.771 149 A CB 1.298 20.181 19.000 -0.196 0.000 1.287 149 A HN 1.028 nan 8.150 nan 0.000 0.436 150 T N 2.708 117.158 114.554 -0.173 0.000 4.282 150 T HA 0.165 4.517 4.350 0.004 0.000 0.231 150 T C 0.596 175.149 174.700 -0.246 0.000 1.004 150 T CA 0.726 62.714 62.100 -0.186 0.000 1.146 150 T CB -1.134 67.655 68.868 -0.131 0.000 1.285 150 T HN 0.613 nan 8.240 nan 0.000 0.971 151 T N 3.449 117.847 114.554 -0.259 0.000 2.813 151 T HA 0.215 4.568 4.350 0.004 0.000 0.297 151 T C -0.077 174.370 174.700 -0.422 0.000 1.036 151 T CA -0.118 61.841 62.100 -0.235 0.000 1.044 151 T CB 0.344 69.126 68.868 -0.143 0.000 0.993 151 T HN 0.486 nan 8.240 nan 0.000 0.535 152 H N -0.369 118.678 119.070 -0.038 0.000 3.046 152 H HA 0.537 5.095 4.556 0.004 0.000 0.363 152 H C -1.353 173.964 175.328 -0.018 0.000 1.203 152 H CA -0.424 55.610 56.048 -0.023 0.000 1.169 152 H CB 1.538 31.274 29.762 -0.043 0.000 1.851 152 H HN 0.309 nan 8.280 nan 0.000 0.546 153 V N 1.162 121.165 119.914 0.148 0.000 2.841 153 V HA 0.799 4.921 4.120 0.004 0.000 0.310 153 V C 0.386 176.515 176.094 0.057 0.000 1.090 153 V CA 0.098 62.440 62.300 0.070 0.000 0.930 153 V CB 1.904 33.752 31.823 0.042 0.000 1.014 153 V HN 1.093 nan 8.190 nan 0.000 0.425 154 G N 2.578 111.396 108.800 0.030 0.000 2.441 154 G HA2 0.338 4.300 3.960 0.004 0.000 0.222 154 G HA3 0.338 4.300 3.960 0.004 0.000 0.222 154 G C -1.558 173.343 174.900 0.002 0.000 1.254 154 G CA -0.149 44.962 45.100 0.019 0.000 0.959 154 G HN 0.690 nan 8.290 nan 0.000 0.474 155 V N 1.102 121.011 119.914 -0.008 0.000 2.481 155 V HA 0.673 4.795 4.120 0.004 0.000 0.286 155 V C 0.337 176.397 176.094 -0.057 0.000 1.042 155 V CA -0.168 62.119 62.300 -0.022 0.000 0.928 155 V CB 1.320 33.138 31.823 -0.009 0.000 0.986 155 V HN 0.810 nan 8.190 nan 0.000 0.462 156 T N 3.418 117.929 114.554 -0.071 0.000 2.918 156 T HA 0.717 5.069 4.350 0.004 0.000 0.286 156 T C -0.095 174.517 174.700 -0.147 0.000 1.026 156 T CA -0.318 61.717 62.100 -0.108 0.000 1.031 156 T CB 1.738 70.560 68.868 -0.077 0.000 1.046 156 T HN 0.913 nan 8.240 nan 0.000 0.479 157 A N 2.014 124.711 122.820 -0.205 0.000 2.304 157 A HA 0.714 5.036 4.320 0.004 0.000 0.323 157 A C 0.041 177.574 177.584 -0.085 0.000 1.195 157 A CA -0.724 51.161 52.037 -0.254 0.000 0.826 157 A CB 0.527 19.260 19.000 -0.444 0.000 1.184 157 A HN 0.881 nan 8.150 nan 0.000 0.496 158 S N 1.756 117.399 115.700 -0.095 0.000 2.775 158 S HA 0.618 5.090 4.470 0.004 0.000 0.277 158 S C -0.367 174.231 174.600 -0.004 0.000 1.156 158 S CA -0.227 57.956 58.200 -0.029 0.000 1.081 158 S CB 1.086 64.259 63.200 -0.045 0.000 1.054 158 S HN 0.949 nan 8.310 nan 0.000 0.482 159 S N 0.968 116.695 115.700 0.045 0.000 2.718 159 S HA 0.490 4.963 4.470 0.004 0.000 0.292 159 S C 0.071 174.686 174.600 0.024 0.000 1.125 159 S CA -0.574 57.681 58.200 0.093 0.000 1.013 159 S CB 0.894 64.238 63.200 0.240 0.000 1.192 159 S HN 0.743 nan 8.310 nan 0.000 0.535 160 D N 0.824 121.229 120.400 0.008 0.000 2.340 160 D HA 0.182 4.824 4.640 0.004 0.000 0.217 160 D C 0.059 176.352 176.300 -0.011 0.000 1.081 160 D CA 0.345 54.338 54.000 -0.011 0.000 0.842 160 D CB 0.349 41.144 40.800 -0.008 0.000 0.934 160 D HN 0.618 nan 8.370 nan 0.000 0.511 161 T N -4.141 110.409 114.554 -0.007 0.000 2.896 161 T HA 0.377 4.729 4.350 0.004 0.000 0.297 161 T C 0.465 175.241 174.700 0.126 0.000 1.108 161 T CA -0.820 61.307 62.100 0.045 0.000 1.004 161 T CB 1.689 70.562 68.868 0.009 0.000 1.159 161 T HN -0.117 nan 8.240 nan 0.000 0.499 162 F N -0.279 119.701 119.950 0.051 0.000 2.135 162 F HA 0.125 4.653 4.527 0.002 0.000 0.280 162 F C 1.562 177.364 175.800 0.004 0.000 1.109 162 F CA 0.202 58.239 58.000 0.061 0.000 1.163 162 F CB 0.193 39.343 39.000 0.251 0.000 1.062 162 F HN 0.618 nan 8.300 nan 0.000 0.496 163 Y N 0.142 120.521 120.300 0.131 0.000 2.436 163 Y HA 0.105 4.657 4.550 0.004 0.000 0.288 163 Y C -1.289 174.631 175.900 0.034 0.000 1.112 163 Y CA -0.332 57.767 58.100 -0.001 0.000 1.220 163 Y CB -1.902 36.499 38.460 -0.097 0.000 1.073 163 Y HN 0.032 nan 8.280 nan 0.000 0.552 164 P HA 0.183 nan 4.420 nan 0.000 0.255 164 P C 0.796 178.097 177.300 0.002 0.000 1.357 164 P CA 1.140 64.288 63.100 0.081 0.000 0.839 164 P CB 0.379 32.112 31.700 0.055 0.000 1.356 165 G N -0.253 108.561 108.800 0.023 0.000 2.938 165 G HA2 -0.031 3.931 3.960 0.004 0.000 0.144 165 G HA3 -0.031 3.931 3.960 0.004 0.000 0.144 165 G C -0.014 174.995 174.900 0.182 0.000 1.366 165 G CA -0.171 44.889 45.100 -0.067 0.000 0.852 165 G HN 0.035 nan 8.290 nan 0.000 0.638 166 Q N 2.124 121.973 119.800 0.083 0.000 2.493 166 Q HA 0.065 4.407 4.340 0.004 0.000 0.252 166 Q C -0.239 175.667 176.000 -0.156 0.000 1.343 166 Q CA 0.307 56.019 55.803 -0.153 0.000 0.894 166 Q CB 0.074 28.631 28.738 -0.303 0.000 1.600 166 Q HN 0.524 nan 8.270 nan 0.000 0.533 167 E N 1.920 122.124 120.200 0.005 0.000 1.580 167 E HA -0.260 4.093 4.350 0.004 0.000 0.174 167 E C -0.841 175.780 176.600 0.036 0.000 1.177 167 E CA 0.819 57.256 56.400 0.061 0.000 0.512 167 E CB -0.544 29.166 29.700 0.017 0.000 1.034 167 E HN 0.349 nan 8.360 nan 0.000 0.266 168 R N 2.651 123.230 120.500 0.132 0.000 2.547 168 R HA 0.112 4.454 4.340 0.004 0.000 0.280 168 R C -0.658 175.804 176.300 0.271 0.000 1.630 168 R CA -0.587 55.573 56.100 0.100 0.000 1.470 168 R CB 0.537 30.797 30.300 -0.067 0.000 1.178 168 R HN 0.189 nan 8.270 nan 0.000 0.591 169 Y N 1.813 122.139 120.300 0.043 0.000 2.885 169 Y HA -0.039 4.513 4.550 0.005 0.000 0.380 169 Y C 0.973 176.910 175.900 0.061 0.000 1.064 169 Y CA -0.206 57.927 58.100 0.055 0.000 1.676 169 Y CB -0.430 38.059 38.460 0.048 0.000 1.633 169 Y HN 0.520 nan 8.280 nan 0.000 0.473 170 D N -3.529 116.993 120.400 0.203 0.000 2.473 170 D HA 0.023 4.666 4.640 0.004 0.000 0.230 170 D C 0.865 177.249 176.300 0.140 0.000 1.097 170 D CA 0.315 54.415 54.000 0.166 0.000 0.861 170 D CB -0.451 40.459 40.800 0.184 0.000 1.114 170 D HN 0.185 nan 8.370 nan 0.000 0.500 171 T N -3.196 111.446 114.554 0.148 0.000 2.814 171 T HA 0.216 4.568 4.350 0.004 0.000 0.284 171 T C 1.300 176.088 174.700 0.146 0.000 0.998 171 T CA -0.645 61.519 62.100 0.107 0.000 0.935 171 T CB 0.428 69.346 68.868 0.082 0.000 1.167 171 T HN 0.046 nan 8.240 nan 0.000 0.545 172 Y N -0.095 120.187 120.300 -0.030 0.000 2.185 172 Y HA -0.344 4.206 4.550 0.001 0.000 0.268 172 Y C 3.068 178.948 175.900 -0.032 0.000 1.281 172 Y CA 1.745 59.826 58.100 -0.032 0.000 1.101 172 Y CB -0.249 38.191 38.460 -0.035 0.000 0.914 172 Y HN 0.711 nan 8.280 nan 0.000 0.517 173 S N -1.432 114.305 115.700 0.062 0.000 2.475 173 S HA 0.156 4.628 4.470 0.004 0.000 0.224 173 S C 1.290 175.843 174.600 -0.078 0.000 1.042 173 S CA 0.891 59.064 58.200 -0.044 0.000 0.935 173 S CB 0.051 63.229 63.200 -0.036 0.000 0.801 173 S HN 0.758 nan 8.310 nan 0.000 0.509 174 G N 1.952 110.718 108.800 -0.057 0.000 2.147 174 G HA2 -0.244 3.718 3.960 0.004 0.000 0.244 174 G HA3 -0.244 3.718 3.960 0.004 0.000 0.244 174 G C -0.021 174.630 174.900 -0.415 0.000 1.005 174 G CA 0.486 45.510 45.100 -0.127 0.000 0.713 174 G HN 0.979 nan 8.290 nan 0.000 0.515 175 R N -3.101 117.206 120.500 -0.323 0.000 2.993 175 R HA 0.605 4.948 4.340 0.004 0.000 0.288 175 R C -1.194 175.036 176.300 -0.116 0.000 0.982 175 R CA -0.582 55.248 56.100 -0.451 0.000 0.832 175 R CB 0.441 30.394 30.300 -0.578 0.000 1.340 175 R HN 0.559 nan 8.270 nan 0.000 0.516 176 V N 0.431 120.342 119.914 -0.005 0.000 3.166 176 V HA 0.535 4.657 4.120 0.004 0.000 0.317 176 V C 0.651 176.773 176.094 0.047 0.000 1.136 176 V CA -0.909 61.410 62.300 0.031 0.000 1.035 176 V CB 1.524 33.395 31.823 0.081 0.000 1.110 176 V HN 0.598 nan 8.190 nan 0.000 0.450 177 V N 0.702 120.635 119.914 0.031 0.000 3.923 177 V HA 0.087 4.209 4.120 0.004 0.000 0.292 177 V C 0.968 177.131 176.094 0.115 0.000 1.070 177 V CA 0.019 62.350 62.300 0.053 0.000 1.103 177 V CB 0.502 32.346 31.823 0.036 0.000 1.175 177 V HN 0.828 nan 8.190 nan 0.000 0.471 178 R N 1.617 122.177 120.500 0.101 0.000 3.688 178 R HA 0.233 4.576 4.340 0.004 0.000 0.194 178 R C 0.633 177.028 176.300 0.158 0.000 1.677 178 R CA 0.344 56.513 56.100 0.115 0.000 1.351 178 R CB -0.139 30.207 30.300 0.077 0.000 1.338 178 R HN 0.558 nan 8.270 nan 0.000 0.731 179 R N -0.189 120.462 120.500 0.251 0.000 3.359 179 R HA 0.124 4.466 4.340 0.004 0.000 0.098 179 R C -0.764 175.803 176.300 0.445 0.000 0.779 179 R CA -0.006 56.305 56.100 0.351 0.000 1.967 179 R CB 0.585 31.172 30.300 0.477 0.000 1.617 179 R HN 0.101 nan 8.270 nan 0.000 0.469 180 F N 2.115 122.157 119.950 0.154 0.000 2.325 180 F HA 0.475 5.006 4.527 0.006 0.000 0.369 180 F C -0.169 175.749 175.800 0.196 0.000 1.095 180 F CA -0.503 57.613 58.000 0.192 0.000 1.082 180 F CB 1.548 40.653 39.000 0.176 0.000 1.289 180 F HN -0.135 nan 8.300 nan 0.000 0.462 181 K N 1.963 122.546 120.400 0.305 0.000 3.335 181 K HA 0.424 4.747 4.320 0.004 0.000 0.179 181 K C 0.055 176.755 176.600 0.166 0.000 1.179 181 K CA 0.025 56.495 56.287 0.305 0.000 0.763 181 K CB 0.330 32.974 32.500 0.241 0.000 1.022 181 K HN 0.731 nan 8.250 nan 0.000 0.560 182 G N 1.145 110.000 108.800 0.093 0.000 2.427 182 G HA2 -0.223 3.739 3.960 0.004 0.000 0.193 182 G HA3 -0.223 3.739 3.960 0.004 0.000 0.193 182 G C 0.252 175.150 174.900 -0.003 0.000 1.086 182 G CA 0.295 45.394 45.100 -0.003 0.000 0.818 182 G HN 0.542 nan 8.290 nan 0.000 0.490 183 S N -1.055 114.676 115.700 0.052 0.000 2.483 183 S HA 0.205 4.677 4.470 0.004 0.000 0.221 183 S C 2.232 176.959 174.600 0.212 0.000 1.030 183 S CA 1.084 59.295 58.200 0.019 0.000 0.925 183 S CB -0.096 63.197 63.200 0.155 0.000 0.795 183 S HN 0.593 nan 8.310 nan 0.000 0.511 184 M N 2.247 122.028 119.600 0.302 0.000 2.082 184 M HA -0.180 4.302 4.480 0.004 0.000 0.258 184 M C 2.490 178.898 176.300 0.181 0.000 1.071 184 M CA 2.449 57.976 55.300 0.379 0.000 1.103 184 M CB -0.407 32.368 32.600 0.292 0.000 1.307 184 M HN 0.432 nan 8.290 nan 0.000 0.409 185 E N 0.471 120.715 120.200 0.072 0.000 2.187 185 E HA -0.301 4.051 4.350 0.004 0.000 0.199 185 E C 1.406 177.984 176.600 -0.036 0.000 1.004 185 E CA 2.166 58.570 56.400 0.007 0.000 0.813 185 E CB -0.280 29.407 29.700 -0.021 0.000 0.736 185 E HN 0.677 nan 8.360 nan 0.000 0.468 186 E N 0.104 120.245 120.200 -0.098 0.000 1.997 186 E HA -0.149 4.203 4.350 0.004 0.000 0.196 186 E C 1.947 178.418 176.600 -0.216 0.000 0.990 186 E CA 2.074 58.312 56.400 -0.270 0.000 0.845 186 E CB -1.029 28.328 29.700 -0.572 0.000 0.795 186 E HN 0.365 nan 8.360 nan 0.000 0.479 187 W N 1.369 122.637 121.300 -0.054 0.000 2.296 187 W HA -0.240 4.422 4.660 0.003 0.000 0.296 187 W C 2.618 179.087 176.519 -0.084 0.000 1.220 187 W CA 1.339 58.640 57.345 -0.073 0.000 1.223 187 W CB -0.656 28.749 29.460 -0.091 0.000 1.139 187 W HN 0.374 nan 8.180 nan 0.000 0.534 188 Q N 0.523 120.397 119.800 0.123 0.000 1.975 188 Q HA -0.246 4.096 4.340 0.004 0.000 0.205 188 Q C 2.517 178.520 176.000 0.006 0.000 0.990 188 Q CA 2.258 58.085 55.803 0.040 0.000 0.845 188 Q CB -0.648 28.106 28.738 0.027 0.000 0.913 188 Q HN 0.266 nan 8.270 nan 0.000 0.420 189 A N 0.275 123.083 122.820 -0.019 0.000 2.093 189 A HA -0.196 4.127 4.320 0.004 0.000 0.222 189 A C 1.803 179.367 177.584 -0.032 0.000 1.162 189 A CA 1.669 53.684 52.037 -0.038 0.000 0.655 189 A CB -0.476 18.489 19.000 -0.059 0.000 0.805 189 A HN 0.477 nan 8.150 nan 0.000 0.461 190 M N -1.547 118.045 119.600 -0.013 0.000 2.495 190 M HA 0.206 4.688 4.480 0.004 0.000 0.237 190 M C 1.034 177.345 176.300 0.018 0.000 1.131 190 M CA 0.714 56.016 55.300 0.004 0.000 1.032 190 M CB 0.182 32.799 32.600 0.028 0.000 1.513 190 M HN 0.634 nan 8.290 nan 0.000 0.488 191 G N 2.023 110.828 108.800 0.010 0.000 2.520 191 G HA2 -0.133 3.829 3.960 0.004 0.000 0.264 191 G HA3 -0.133 3.829 3.960 0.004 0.000 0.264 191 G C -0.584 174.318 174.900 0.004 0.000 1.140 191 G CA -0.562 44.537 45.100 -0.003 0.000 1.012 191 G HN 0.268 nan 8.290 nan 0.000 0.511 192 V N 1.789 121.701 119.914 -0.004 0.000 2.483 192 V HA 0.550 4.672 4.120 0.004 0.000 0.295 192 V C 1.486 177.521 176.094 -0.099 0.000 1.035 192 V CA -0.366 61.902 62.300 -0.054 0.000 0.896 192 V CB 1.736 33.505 31.823 -0.090 0.000 0.986 192 V HN 0.462 nan 8.190 nan 0.000 0.447 193 M N 2.880 122.414 119.600 -0.109 0.000 2.216 193 M HA 0.125 4.607 4.480 0.004 0.000 0.264 193 M C 0.663 176.861 176.300 -0.171 0.000 1.080 193 M CA 1.440 56.668 55.300 -0.120 0.000 1.153 193 M CB -0.022 32.523 32.600 -0.091 0.000 1.356 193 M HN 0.944 nan 8.290 nan 0.000 0.432 194 N N -2.191 116.387 118.700 -0.204 0.000 2.972 194 N HA 0.415 5.157 4.740 0.004 0.000 0.262 194 N C -1.751 173.589 175.510 -0.283 0.000 1.478 194 N CA -0.973 51.949 53.050 -0.214 0.000 0.841 194 N CB 1.237 39.668 38.487 -0.094 0.000 1.512 194 N HN -0.131 nan 8.380 nan 0.000 0.548 195 Y N -0.530 119.728 120.300 -0.070 0.000 2.361 195 Y HA 0.461 5.013 4.550 0.004 0.000 0.337 195 Y C -0.337 175.512 175.900 -0.085 0.000 0.965 195 Y CA -0.484 57.563 58.100 -0.088 0.000 1.091 195 Y CB 1.769 40.196 38.460 -0.055 0.000 1.182 195 Y HN 0.888 nan 8.280 nan 0.000 0.450 196 E N 0.645 120.885 120.200 0.067 0.000 2.408 196 E HA 0.585 4.937 4.350 0.004 0.000 0.266 196 E C -1.012 175.558 176.600 -0.049 0.000 1.025 196 E CA -0.631 55.755 56.400 -0.023 0.000 0.881 196 E CB 1.155 30.832 29.700 -0.038 0.000 1.660 196 E HN 0.427 nan 8.360 nan 0.000 0.458 197 M N -0.900 118.651 119.600 -0.082 0.000 2.363 197 M HA 0.266 4.748 4.480 0.004 0.000 0.243 197 M C 0.869 177.126 176.300 -0.071 0.000 1.364 197 M CA 0.202 55.456 55.300 -0.076 0.000 1.104 197 M CB 0.428 32.966 32.600 -0.103 0.000 1.570 197 M HN 0.451 nan 8.290 nan 0.000 0.564 198 E N 0.991 121.143 120.200 -0.081 0.000 2.299 198 E HA -0.029 4.323 4.350 0.004 0.000 0.193 198 E C 1.902 178.443 176.600 -0.097 0.000 0.998 198 E CA 1.247 57.593 56.400 -0.090 0.000 0.851 198 E CB -0.369 29.275 29.700 -0.094 0.000 0.795 198 E HN 0.466 nan 8.360 nan 0.000 0.492 199 S N 1.617 117.269 115.700 -0.081 0.000 2.392 199 S HA -0.326 4.146 4.470 0.004 0.000 0.225 199 S C 2.174 176.723 174.600 -0.085 0.000 1.041 199 S CA 1.267 59.421 58.200 -0.076 0.000 1.100 199 S CB -1.074 62.089 63.200 -0.061 0.000 1.029 199 S HN 0.311 nan 8.310 nan 0.000 0.424 200 A N 2.332 125.108 122.820 -0.073 0.000 2.200 200 A HA -0.210 4.112 4.320 0.004 0.000 0.210 200 A C 2.485 180.002 177.584 -0.111 0.000 1.266 200 A CA 3.345 55.341 52.037 -0.069 0.000 0.839 200 A CB -2.141 16.831 19.000 -0.048 0.000 0.813 200 A HN 0.701 nan 8.150 nan 0.000 0.520 201 T N -0.144 114.336 114.554 -0.125 0.000 2.654 201 T HA -0.358 3.994 4.350 0.004 0.000 0.251 201 T C 1.691 176.197 174.700 -0.324 0.000 1.163 201 T CA 2.305 64.279 62.100 -0.210 0.000 1.136 201 T CB -0.983 67.784 68.868 -0.168 0.000 0.839 201 T HN 0.521 nan 8.240 nan 0.000 0.466 202 L N 0.859 121.931 121.223 -0.252 0.000 1.924 202 L HA -0.088 4.254 4.340 0.004 0.000 0.222 202 L C 2.460 179.183 176.870 -0.244 0.000 1.081 202 L CA 1.792 56.470 54.840 -0.269 0.000 0.780 202 L CB -0.907 41.035 42.059 -0.194 0.000 0.891 202 L HN 0.323 nan 8.230 nan 0.000 0.434 203 L N -0.953 120.181 121.223 -0.147 0.000 2.010 203 L HA -0.350 3.993 4.340 0.004 0.000 0.219 203 L C 2.418 179.235 176.870 -0.089 0.000 1.077 203 L CA 2.242 57.033 54.840 -0.082 0.000 0.773 203 L CB -1.319 40.719 42.059 -0.035 0.000 0.892 203 L HN 0.429 nan 8.230 nan 0.000 0.436 204 T N -0.149 114.329 114.554 -0.126 0.000 2.652 204 T HA -0.285 4.067 4.350 0.004 0.000 0.267 204 T C 1.802 176.305 174.700 -0.328 0.000 1.039 204 T CA 2.080 64.099 62.100 -0.135 0.000 1.153 204 T CB -0.281 68.515 68.868 -0.119 0.000 0.863 204 T HN 0.455 nan 8.240 nan 0.000 0.428 205 M N 0.269 119.499 119.600 -0.615 0.000 2.080 205 M HA -0.114 4.368 4.480 0.004 0.000 0.260 205 M C 2.433 178.498 176.300 -0.392 0.000 1.068 205 M CA 1.751 56.492 55.300 -0.931 0.000 1.109 205 M CB -0.865 30.920 32.600 -1.357 0.000 1.342 205 M HN 0.248 nan 8.290 nan 0.000 0.405 206 C N 1.106 120.243 119.300 -0.272 0.000 2.455 206 C HA -0.018 4.444 4.460 0.004 0.000 0.281 206 C C 3.204 178.183 174.990 -0.018 0.000 1.237 206 C CA 1.388 60.341 59.018 -0.108 0.000 1.726 206 C CB -1.346 26.355 27.740 -0.065 0.000 2.068 206 C HN 0.799 nan 8.230 nan 0.000 0.466 207 A N 0.841 123.679 122.820 0.029 0.000 1.940 207 A HA -0.218 4.104 4.320 0.004 0.000 0.221 207 A C 1.973 179.643 177.584 0.144 0.000 1.190 207 A CA 2.612 54.742 52.037 0.154 0.000 0.647 207 A CB -1.004 18.186 19.000 0.316 0.000 0.821 207 A HN 0.833 nan 8.150 nan 0.000 0.457 208 S N -2.018 113.630 115.700 -0.087 0.000 2.840 208 S HA 0.332 4.804 4.470 0.004 0.000 0.235 208 S C 0.818 175.366 174.600 -0.087 0.000 0.968 208 S CA 0.624 58.662 58.200 -0.269 0.000 1.026 208 S CB 0.425 63.114 63.200 -0.852 0.000 0.788 208 S HN 0.623 nan 8.310 nan 0.000 0.487 209 Q N 0.244 120.043 119.800 -0.002 0.000 2.330 209 Q HA 0.385 4.727 4.340 0.004 0.000 0.254 209 Q C 0.882 176.915 176.000 0.054 0.000 0.777 209 Q CA 0.768 56.590 55.803 0.032 0.000 0.972 209 Q CB 0.946 29.709 28.738 0.041 0.000 1.236 209 Q HN 0.722 nan 8.270 nan 0.000 0.508 210 G N 0.752 109.592 108.800 0.066 0.000 2.186 210 G HA2 -0.077 3.885 3.960 0.004 0.000 0.130 210 G HA3 -0.077 3.885 3.960 0.004 0.000 0.130 210 G C -0.724 174.223 174.900 0.078 0.000 1.031 210 G CA -0.019 45.124 45.100 0.072 0.000 0.697 210 G HN 0.115 nan 8.290 nan 0.000 0.494 211 L N -0.869 120.410 121.223 0.094 0.000 2.333 211 L HA 0.779 5.122 4.340 0.004 0.000 0.263 211 L C 0.454 177.395 176.870 0.119 0.000 1.014 211 L CA -1.319 53.595 54.840 0.123 0.000 0.820 211 L CB 1.900 44.084 42.059 0.210 0.000 1.352 211 L HN 0.054 nan 8.230 nan 0.000 0.421 212 R N 0.952 121.521 120.500 0.115 0.000 2.460 212 R HA 0.837 5.179 4.340 0.004 0.000 0.303 212 R C -0.934 175.446 176.300 0.134 0.000 0.968 212 R CA -0.560 55.599 56.100 0.098 0.000 0.889 212 R CB 1.951 32.286 30.300 0.060 0.000 1.123 212 R HN 0.734 nan 8.270 nan 0.000 0.455 213 A N 1.378 124.262 122.820 0.106 0.000 2.455 213 A HA 0.762 5.084 4.320 0.004 0.000 0.300 213 A C -0.751 176.865 177.584 0.053 0.000 1.040 213 A CA -0.708 51.394 52.037 0.109 0.000 0.697 213 A CB 2.032 21.079 19.000 0.079 0.000 1.265 213 A HN 0.761 nan 8.150 nan 0.000 0.407 214 G N 0.801 109.627 108.800 0.043 0.000 2.448 214 G HA2 0.595 4.557 3.960 0.004 0.000 0.324 214 G HA3 0.595 4.557 3.960 0.004 0.000 0.324 214 G C -0.938 173.964 174.900 0.003 0.000 1.203 214 G CA -0.477 44.630 45.100 0.012 0.000 0.954 214 G HN 0.523 nan 8.290 nan 0.000 0.480 215 M N 2.278 121.873 119.600 -0.009 0.000 2.190 215 M HA 0.585 5.067 4.480 0.004 0.000 0.312 215 M C -1.231 175.059 176.300 -0.017 0.000 0.990 215 M CA -1.280 54.010 55.300 -0.017 0.000 0.927 215 M CB 1.026 33.611 32.600 -0.024 0.000 1.571 215 M HN 0.422 nan 8.290 nan 0.000 0.427 216 V N 3.935 123.840 119.914 -0.016 0.000 3.007 216 V HA 1.037 5.159 4.120 0.004 0.000 0.311 216 V C -1.391 174.696 176.094 -0.013 0.000 1.120 216 V CA -0.106 62.185 62.300 -0.014 0.000 0.980 216 V CB 1.978 33.794 31.823 -0.012 0.000 1.033 216 V HN 1.044 nan 8.190 nan 0.000 0.429 217 A N 3.398 126.213 122.820 -0.009 0.000 2.568 217 A HA 1.014 5.336 4.320 0.004 0.000 0.291 217 A C -0.372 177.214 177.584 0.003 0.000 1.159 217 A CA -0.243 51.791 52.037 -0.006 0.000 0.679 217 A CB 1.529 20.521 19.000 -0.013 0.000 1.285 217 A HN 1.915 nan 8.150 nan 0.000 0.428 218 G N -0.938 107.866 108.800 0.008 0.000 2.638 218 G HA2 0.584 4.546 3.960 0.004 0.000 0.302 218 G HA3 0.584 4.546 3.960 0.004 0.000 0.302 218 G C -1.136 173.773 174.900 0.016 0.000 1.365 218 G CA -0.452 44.659 45.100 0.018 0.000 0.987 218 G HN 1.209 nan 8.290 nan 0.000 0.495 219 V N 3.653 123.576 119.914 0.016 0.000 2.352 219 V HA 0.119 4.241 4.120 0.004 0.000 0.253 219 V C 1.688 177.796 176.094 0.024 0.000 1.083 219 V CA -0.209 62.100 62.300 0.014 0.000 0.993 219 V CB -0.398 31.426 31.823 0.002 0.000 1.111 219 V HN 0.751 nan 8.190 nan 0.000 0.490 220 I N 3.403 123.990 120.570 0.028 0.000 2.235 220 I HA 0.118 4.291 4.170 0.004 0.000 0.241 220 I C 0.961 177.099 176.117 0.035 0.000 1.085 220 I CA 1.139 62.459 61.300 0.033 0.000 1.378 220 I CB 0.098 38.120 38.000 0.036 0.000 1.076 220 I HN 0.429 nan 8.210 nan 0.000 0.415 221 V N 2.604 122.543 119.914 0.041 0.000 2.483 221 V HA 0.318 4.440 4.120 0.004 0.000 0.295 221 V C 0.113 176.227 176.094 0.034 0.000 1.035 221 V CA -0.590 61.735 62.300 0.041 0.000 0.896 221 V CB 1.299 33.155 31.823 0.054 0.000 0.986 221 V HN 0.386 nan 8.190 nan 0.000 0.447 222 N N 5.011 123.727 118.700 0.027 0.000 2.597 222 N HA 0.076 4.818 4.740 0.004 0.000 0.269 222 N C 1.629 177.156 175.510 0.028 0.000 1.204 222 N CA 0.235 53.296 53.050 0.019 0.000 0.947 222 N CB -0.133 38.361 38.487 0.012 0.000 1.258 222 N HN 0.871 nan 8.380 nan 0.000 0.508 223 R N -1.321 119.204 120.500 0.041 0.000 2.246 223 R HA -0.247 4.095 4.340 0.004 0.000 0.266 223 R C 1.273 177.602 176.300 0.048 0.000 1.163 223 R CA 2.274 58.404 56.100 0.050 0.000 0.992 223 R CB -1.458 28.889 30.300 0.078 0.000 0.895 223 R HN 0.047 nan 8.270 nan 0.000 0.465 224 T N 0.746 115.328 114.554 0.046 0.000 2.555 224 T HA -0.242 4.110 4.350 0.004 0.000 0.264 224 T C 1.040 175.758 174.700 0.030 0.000 1.083 224 T CA 1.705 63.830 62.100 0.041 0.000 1.179 224 T CB -0.276 68.607 68.868 0.026 0.000 0.863 224 T HN 0.459 nan 8.240 nan 0.000 0.412 225 Q N 0.859 120.673 119.800 0.023 0.000 2.584 225 Q HA 0.168 4.510 4.340 0.004 0.000 0.218 225 Q C 0.309 176.321 176.000 0.020 0.000 1.079 225 Q CA -0.277 55.538 55.803 0.019 0.000 1.008 225 Q CB 0.178 28.925 28.738 0.016 0.000 1.267 225 Q HN 0.255 nan 8.270 nan 0.000 0.586 226 Q N 1.530 121.340 119.800 0.017 0.000 3.004 226 Q HA 0.024 4.366 4.340 0.004 0.000 0.256 226 Q C -1.246 174.765 176.000 0.018 0.000 1.387 226 Q CA 0.502 56.315 55.803 0.017 0.000 0.962 226 Q CB -0.134 28.613 28.738 0.015 0.000 1.676 226 Q HN 0.417 nan 8.270 nan 0.000 0.568 227 E N 2.262 122.475 120.200 0.020 0.000 2.429 227 E HA 0.680 5.032 4.350 0.004 0.000 0.276 227 E C -1.412 175.202 176.600 0.025 0.000 0.953 227 E CA -1.077 55.335 56.400 0.021 0.000 0.787 227 E CB 1.197 30.909 29.700 0.020 0.000 1.307 227 E HN 0.484 nan 8.360 nan 0.000 0.458 228 I N 0.315 120.900 120.570 0.025 0.000 2.740 228 I HA 0.339 4.511 4.170 0.004 0.000 0.281 228 I C -2.755 173.377 176.117 0.026 0.000 1.427 228 I CA -1.511 59.806 61.300 0.029 0.000 1.110 228 I CB 1.131 39.150 38.000 0.030 0.000 1.416 228 I HN 0.377 nan 8.210 nan 0.000 0.429 229 P HA 0.272 nan 4.420 nan 0.000 0.277 229 P C -0.510 176.803 177.300 0.021 0.000 1.271 229 P CA -0.236 62.877 63.100 0.023 0.000 0.795 229 P CB 0.805 32.519 31.700 0.024 0.000 1.101 230 N N -0.488 118.222 118.700 0.017 0.000 2.465 230 N HA 0.113 4.855 4.740 0.004 0.000 0.294 230 N C 0.573 176.091 175.510 0.013 0.000 1.333 230 N CA -0.087 52.972 53.050 0.015 0.000 0.932 230 N CB -0.188 38.306 38.487 0.011 0.000 1.092 230 N HN 0.390 nan 8.380 nan 0.000 0.519 231 A N -1.482 121.343 122.820 0.009 0.000 2.303 231 A HA 0.083 4.405 4.320 0.004 0.000 0.217 231 A C 1.683 179.267 177.584 -0.001 0.000 1.205 231 A CA 0.110 52.150 52.037 0.005 0.000 0.875 231 A CB -0.404 18.599 19.000 0.005 0.000 0.910 231 A HN 0.808 nan 8.150 nan 0.000 0.501 232 E N -0.282 119.917 120.200 -0.001 0.000 2.431 232 E HA -0.062 4.290 4.350 0.004 0.000 0.200 232 E C 1.629 178.223 176.600 -0.011 0.000 0.995 232 E CA 1.110 57.505 56.400 -0.008 0.000 0.915 232 E CB 0.296 29.993 29.700 -0.005 0.000 0.930 232 E HN 0.645 nan 8.360 nan 0.000 0.496 233 T N -1.462 113.091 114.554 -0.001 0.000 3.037 233 T HA 0.081 4.433 4.350 0.004 0.000 0.252 233 T C 1.383 176.085 174.700 0.002 0.000 1.073 233 T CA -0.095 62.008 62.100 0.004 0.000 1.091 233 T CB -0.016 68.862 68.868 0.017 0.000 0.935 233 T HN -0.052 nan 8.240 nan 0.000 0.488 234 M N 1.200 120.801 119.600 0.002 0.000 2.654 234 M HA 0.371 4.853 4.480 0.004 0.000 0.217 234 M C 1.680 177.973 176.300 -0.012 0.000 1.183 234 M CA 0.419 55.721 55.300 0.003 0.000 0.991 234 M CB -0.188 32.418 32.600 0.011 0.000 1.749 234 M HN 0.235 nan 8.290 nan 0.000 0.475 235 K N -1.567 118.817 120.400 -0.028 0.000 2.485 235 K HA 0.095 4.417 4.320 0.004 0.000 0.200 235 K C 1.405 177.949 176.600 -0.094 0.000 1.352 235 K CA 0.199 56.456 56.287 -0.050 0.000 0.953 235 K CB 0.368 32.840 32.500 -0.047 0.000 1.387 235 K HN 0.238 nan 8.250 nan 0.000 0.512 236 Q N 0.443 120.174 119.800 -0.115 0.000 2.046 236 Q HA -0.078 4.265 4.340 0.004 0.000 0.200 236 Q C 1.675 177.534 176.000 -0.235 0.000 0.975 236 Q CA 2.098 57.743 55.803 -0.262 0.000 0.836 236 Q CB -0.136 28.476 28.738 -0.211 0.000 0.896 236 Q HN 0.261 nan 8.270 nan 0.000 0.428 237 T N 1.465 115.998 114.554 -0.035 0.000 2.684 237 T HA -0.240 4.112 4.350 0.004 0.000 0.267 237 T C 1.470 176.180 174.700 0.016 0.000 1.032 237 T CA 2.037 64.168 62.100 0.053 0.000 1.155 237 T CB -0.238 68.652 68.868 0.037 0.000 0.857 237 T HN 0.316 nan 8.240 nan 0.000 0.457 238 E N 0.978 121.156 120.200 -0.036 0.000 2.076 238 E HA -0.025 4.327 4.350 0.004 0.000 0.190 238 E C 2.647 179.209 176.600 -0.064 0.000 0.979 238 E CA 1.124 57.501 56.400 -0.039 0.000 0.807 238 E CB -0.326 29.348 29.700 -0.043 0.000 0.761 238 E HN 0.590 nan 8.360 nan 0.000 0.454 239 S N 0.753 116.373 115.700 -0.134 0.000 2.370 239 S HA -0.231 4.241 4.470 0.004 0.000 0.226 239 S C 1.753 176.294 174.600 -0.098 0.000 1.033 239 S CA 1.285 59.394 58.200 -0.152 0.000 1.011 239 S CB -0.617 62.441 63.200 -0.236 0.000 0.852 239 S HN 0.264 nan 8.310 nan 0.000 0.457 240 H N 2.397 121.454 119.070 -0.022 0.000 2.270 240 H HA 0.102 4.660 4.556 0.004 0.000 0.299 240 H C 2.772 178.086 175.328 -0.025 0.000 1.077 240 H CA 1.499 57.533 56.048 -0.023 0.000 1.294 240 H CB -1.215 28.534 29.762 -0.021 0.000 1.371 240 H HN 0.529 nan 8.280 nan 0.000 0.491 241 A N 0.782 123.668 122.820 0.110 0.000 1.940 241 A HA -0.137 4.185 4.320 0.004 0.000 0.219 241 A C 2.908 180.501 177.584 0.015 0.000 1.176 241 A CA 1.900 53.964 52.037 0.045 0.000 0.631 241 A CB -0.941 18.075 19.000 0.027 0.000 0.814 241 A HN 0.228 nan 8.150 nan 0.000 0.446 242 V N 0.046 119.960 119.914 0.000 0.000 2.307 242 V HA -0.247 3.875 4.120 0.004 0.000 0.245 242 V C 2.532 178.619 176.094 -0.013 0.000 1.045 242 V CA 2.319 64.608 62.300 -0.019 0.000 1.024 242 V CB -0.579 31.220 31.823 -0.040 0.000 0.651 242 V HN 0.656 nan 8.190 nan 0.000 0.449 243 K N -0.413 119.986 120.400 -0.001 0.000 2.147 243 K HA -0.157 4.166 4.320 0.004 0.000 0.205 243 K C 2.007 178.608 176.600 0.003 0.000 1.049 243 K CA 1.208 57.496 56.287 0.002 0.000 0.936 243 K CB -0.027 32.485 32.500 0.020 0.000 0.722 243 K HN 0.293 nan 8.250 nan 0.000 0.446 244 I N 0.690 121.266 120.570 0.009 0.000 2.087 244 I HA -0.238 3.935 4.170 0.004 0.000 0.231 244 I C 2.340 178.450 176.117 -0.011 0.000 1.058 244 I CA 0.927 62.227 61.300 -0.001 0.000 1.328 244 I CB -1.383 36.618 38.000 0.002 0.000 1.079 244 I HN 0.006 nan 8.210 nan 0.000 0.397 245 V N 0.697 120.605 119.914 -0.010 0.000 2.660 245 V HA -0.213 3.909 4.120 0.004 0.000 0.257 245 V C 2.383 178.467 176.094 -0.016 0.000 1.088 245 V CA 1.429 63.721 62.300 -0.014 0.000 1.106 245 V CB -0.117 31.699 31.823 -0.010 0.000 0.686 245 V HN 0.238 nan 8.190 nan 0.000 0.481 246 V N -0.595 119.309 119.914 -0.017 0.000 2.379 246 V HA -0.083 4.039 4.120 0.004 0.000 0.243 246 V C 2.405 178.488 176.094 -0.018 0.000 1.035 246 V CA 1.858 64.147 62.300 -0.019 0.000 1.035 246 V CB -0.211 31.600 31.823 -0.021 0.000 0.673 246 V HN 0.596 nan 8.190 nan 0.000 0.457 247 E N 0.713 120.903 120.200 -0.016 0.000 2.077 247 E HA -0.175 4.177 4.350 0.004 0.000 0.193 247 E C 2.101 178.688 176.600 -0.021 0.000 0.989 247 E CA 1.693 58.083 56.400 -0.017 0.000 0.800 247 E CB -0.477 29.214 29.700 -0.015 0.000 0.746 247 E HN 0.522 nan 8.360 nan 0.000 0.452 248 A N 1.029 123.834 122.820 -0.024 0.000 1.834 248 A HA -0.143 4.179 4.320 0.004 0.000 0.216 248 A C 2.512 180.079 177.584 -0.029 0.000 1.203 248 A CA 2.665 54.684 52.037 -0.030 0.000 0.621 248 A CB -1.503 17.478 19.000 -0.031 0.000 0.841 248 A HN 0.396 nan 8.150 nan 0.000 0.446 249 A N -0.690 122.115 122.820 -0.026 0.000 2.023 249 A HA -0.319 4.003 4.320 0.004 0.000 0.223 249 A C 2.224 179.792 177.584 -0.027 0.000 1.180 249 A CA 2.332 54.352 52.037 -0.028 0.000 0.659 249 A CB -0.655 18.330 19.000 -0.026 0.000 0.817 249 A HN 0.599 nan 8.150 nan 0.000 0.466 250 R N -0.785 119.701 120.500 -0.023 0.000 2.082 250 R HA -0.188 4.155 4.340 0.004 0.000 0.234 250 R C 2.538 178.825 176.300 -0.021 0.000 1.136 250 R CA 2.024 58.112 56.100 -0.020 0.000 0.935 250 R CB -0.258 30.031 30.300 -0.017 0.000 0.842 250 R HN 0.608 nan 8.270 nan 0.000 0.430 251 R N 0.221 120.706 120.500 -0.024 0.000 2.080 251 R HA -0.122 4.220 4.340 0.004 0.000 0.236 251 R C 2.371 178.655 176.300 -0.026 0.000 1.137 251 R CA 1.627 57.712 56.100 -0.025 0.000 0.943 251 R CB -0.540 29.742 30.300 -0.030 0.000 0.846 251 R HN 0.247 nan 8.270 nan 0.000 0.431 252 L N 1.108 122.312 121.223 -0.030 0.000 2.349 252 L HA -0.115 4.227 4.340 0.004 0.000 0.220 252 L C 1.085 177.937 176.870 -0.030 0.000 1.130 252 L CA 0.424 55.245 54.840 -0.031 0.000 0.791 252 L CB -0.534 41.504 42.059 -0.035 0.000 0.918 252 L HN 0.135 nan 8.230 nan 0.000 0.444 253 L N 0.000 121.206 121.223 -0.029 0.000 2.949 253 L HA 0.000 4.342 4.340 0.004 0.000 0.249 253 L CA 0.000 54.823 54.840 -0.028 0.000 0.813 253 L CB 0.000 42.044 42.059 -0.024 0.000 0.961 253 L HN 0.000 nan 8.230 nan 0.000 0.502