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 3e7f_1_A DATA FIRST_RESID 2 DATA SEQUENCE SFKPTISVHA TPQELSAAGC RKIVEIIEAS GSQQWPLSIA LAGGSTPKMT DATA SEQUENCE YARLHDEHLN LLREKRALRF FMGDERMVPA DSTDSNYNMA REVLLHDIPD DATA SEQUENCE DLVFPFDTSA VTPSAEATSA DAMRVAEAYG KQLASLLPLK SVGEAGPKVP DATA SEQUENCE VFDVVLLGLG SDGHTASIFP GSQAEKETDG KVVVSVGFPS ETMKPKVWRV DATA SEQUENCE TLSPATIMQA RNVIVLATGA EKKWVVDGIL ADTAHKAPVA RFLRGCEGNV DATA SEQUENCE SFLLDKEIAE 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.736 174.600 0.227 0.000 1.055 2 S CA 0.000 58.273 58.200 0.122 0.000 1.107 2 S CB 0.000 63.263 63.200 0.106 0.000 0.593 3 F N 3.353 123.310 119.950 0.012 0.000 2.445 3 F HA 0.603 6.038 4.527 1.512 0.000 0.348 3 F C -0.703 175.103 175.800 0.010 0.000 1.125 3 F CA -0.490 57.519 58.000 0.015 0.000 0.983 3 F CB 0.952 39.961 39.000 0.014 0.000 1.198 3 F HN 0.148 nan 8.300 nan 0.000 0.436 4 K N 7.404 127.573 120.400 -0.385 0.000 2.800 4 K HA 0.282 5.513 4.320 1.518 0.000 0.185 4 K C -2.464 173.859 176.600 -0.461 0.000 1.082 4 K CA -1.492 54.586 56.287 -0.348 0.000 0.978 4 K CB 0.600 33.016 32.500 -0.141 0.000 1.364 4 K HN 0.359 nan 8.250 nan 0.000 0.592 5 P HA 0.086 nan 4.420 nan 0.000 0.276 5 P C -0.264 176.962 177.300 -0.124 0.000 1.261 5 P CA -0.283 62.612 63.100 -0.342 0.000 0.800 5 P CB 0.748 32.371 31.700 -0.128 0.000 1.066 6 T N 1.070 115.613 114.554 -0.019 0.000 2.869 6 T HA 0.448 5.708 4.350 1.518 0.000 0.295 6 T C 0.315 175.059 174.700 0.073 0.000 0.987 6 T CA 0.101 62.205 62.100 0.006 0.000 1.109 6 T CB -0.201 68.674 68.868 0.012 0.000 0.932 6 T HN 0.203 nan 8.240 nan 0.000 0.518 7 I N 2.832 123.421 120.570 0.032 0.000 2.499 7 I HA 0.455 5.536 4.170 1.518 0.000 0.288 7 I C -0.109 176.009 176.117 0.002 0.000 1.048 7 I CA -0.719 60.609 61.300 0.046 0.000 1.062 7 I CB 2.101 40.084 38.000 -0.029 0.000 1.238 7 I HN 0.640 nan 8.210 nan 0.000 0.426 8 S N 5.593 121.297 115.700 0.006 0.000 2.536 8 S HA 0.812 6.193 4.470 1.518 0.000 0.287 8 S C -0.792 173.605 174.600 -0.338 0.000 1.101 8 S CA -0.706 57.424 58.200 -0.116 0.000 0.950 8 S CB 2.101 65.298 63.200 -0.004 0.000 1.056 8 S HN 0.583 nan 8.310 nan 0.000 0.481 9 V N 0.921 120.527 119.914 -0.514 0.000 2.581 9 V HA 0.752 5.783 4.120 1.518 0.000 0.303 9 V C -1.226 174.409 176.094 -0.766 0.000 1.041 9 V CA -0.453 61.548 62.300 -0.498 0.000 0.907 9 V CB 1.411 33.113 31.823 -0.202 0.000 0.994 9 V HN 1.053 nan 8.190 nan 0.000 0.442 10 H N 4.019 123.090 119.070 0.002 0.000 2.840 10 H HA 0.588 6.053 4.556 1.516 0.000 0.340 10 H C 0.720 176.047 175.328 -0.002 0.000 1.004 10 H CA -0.001 56.048 56.048 0.000 0.000 1.288 10 H CB 2.115 31.877 29.762 0.000 0.000 1.607 10 H HN 0.882 nan 8.280 nan 0.000 0.522 11 A N 3.241 126.113 122.820 0.086 0.000 1.933 11 A HA -0.087 5.144 4.320 1.518 0.000 0.218 11 A C 1.174 178.787 177.584 0.048 0.000 1.175 11 A CA 1.812 53.877 52.037 0.047 0.000 0.628 11 A CB -0.286 18.733 19.000 0.031 0.000 0.814 11 A HN 0.718 nan 8.150 nan 0.000 0.444 12 T N -5.249 109.341 114.554 0.059 0.000 2.883 12 T HA 0.557 5.817 4.350 1.518 0.000 0.284 12 T C -2.411 172.305 174.700 0.027 0.000 1.041 12 T CA -1.412 60.709 62.100 0.034 0.000 1.007 12 T CB 1.398 70.279 68.868 0.021 0.000 1.220 12 T HN -0.084 nan 8.240 nan 0.000 0.552 13 P HA 0.091 nan 4.420 nan 0.000 0.219 13 P C 1.233 178.514 177.300 -0.032 0.000 1.154 13 P CA 0.738 63.828 63.100 -0.017 0.000 0.826 13 P CB 0.003 31.691 31.700 -0.020 0.000 0.795 14 Q N -0.348 119.440 119.800 -0.020 0.000 2.436 14 Q HA -0.079 5.171 4.340 1.518 0.000 0.209 14 Q C 1.869 177.852 176.000 -0.028 0.000 0.965 14 Q CA 1.066 56.855 55.803 -0.023 0.000 0.910 14 Q CB -0.511 28.221 28.738 -0.011 0.000 0.980 14 Q HN 0.415 nan 8.270 nan 0.000 0.491 15 E N -0.295 119.890 120.200 -0.024 0.000 2.166 15 E HA 0.033 5.293 4.350 1.518 0.000 0.192 15 E C 1.635 178.133 176.600 -0.170 0.000 0.967 15 E CA 0.129 56.512 56.400 -0.028 0.000 0.840 15 E CB 0.117 29.851 29.700 0.056 0.000 0.795 15 E HN 0.296 nan 8.360 nan 0.000 0.470 16 L N 1.052 122.165 121.223 -0.184 0.000 2.131 16 L HA -0.123 5.127 4.340 1.518 0.000 0.206 16 L C 2.571 179.281 176.870 -0.267 0.000 1.087 16 L CA 1.309 55.921 54.840 -0.380 0.000 0.767 16 L CB -0.167 41.818 42.059 -0.125 0.000 0.917 16 L HN 0.131 nan 8.230 nan 0.000 0.441 17 S N -0.103 115.507 115.700 -0.150 0.000 2.382 17 S HA -0.151 5.230 4.470 1.518 0.000 0.228 17 S C 2.069 176.618 174.600 -0.086 0.000 1.027 17 S CA 0.894 59.028 58.200 -0.110 0.000 0.991 17 S CB -0.435 62.716 63.200 -0.081 0.000 0.823 17 S HN 0.466 nan 8.310 nan 0.000 0.469 18 A N 1.592 124.360 122.820 -0.088 0.000 1.930 18 A HA 0.401 5.632 4.320 1.518 0.000 0.217 18 A C 2.481 180.024 177.584 -0.068 0.000 1.175 18 A CA 1.569 53.577 52.037 -0.048 0.000 0.627 18 A CB -1.281 17.699 19.000 -0.032 0.000 0.815 18 A HN 0.920 nan 8.150 nan 0.000 0.443 19 A N -0.672 122.047 122.820 -0.168 0.000 1.970 19 A HA 0.281 5.511 4.320 1.518 0.000 0.216 19 A C 2.305 179.825 177.584 -0.107 0.000 1.170 19 A CA 1.483 53.421 52.037 -0.164 0.000 0.645 19 A CB -1.072 17.701 19.000 -0.378 0.000 0.816 19 A HN 0.615 nan 8.150 nan 0.000 0.447 20 G N -0.682 108.046 108.800 -0.120 0.000 2.404 20 G HA2 -0.300 4.570 3.960 1.518 0.000 0.215 20 G HA3 -0.300 4.570 3.960 1.518 0.000 0.215 20 G C 1.823 176.711 174.900 -0.021 0.000 1.174 20 G CA 1.361 46.423 45.100 -0.063 0.000 0.780 20 G HN 0.725 nan 8.290 nan 0.000 0.537 21 C N 0.182 119.476 119.300 -0.009 0.000 2.450 21 C HA 0.219 5.590 4.460 1.518 0.000 0.279 21 C C 2.701 177.672 174.990 -0.032 0.000 1.335 21 C CA 1.060 60.088 59.018 0.017 0.000 1.749 21 C CB -0.922 26.863 27.740 0.076 0.000 1.963 21 C HN 0.450 nan 8.230 nan 0.000 0.501 22 R N 0.535 121.026 120.500 -0.016 0.000 2.075 22 R HA -0.112 5.138 4.340 1.518 0.000 0.232 22 R C 2.320 178.600 176.300 -0.032 0.000 1.126 22 R CA 1.675 57.765 56.100 -0.017 0.000 0.963 22 R CB -0.277 30.027 30.300 0.008 0.000 0.858 22 R HN 0.373 nan 8.270 nan 0.000 0.435 23 K N 0.859 121.245 120.400 -0.023 0.000 2.097 23 K HA -0.076 5.154 4.320 1.518 0.000 0.206 23 K C 1.735 178.320 176.600 -0.025 0.000 1.049 23 K CA 1.395 57.673 56.287 -0.015 0.000 0.933 23 K CB -0.246 32.249 32.500 -0.009 0.000 0.717 23 K HN 0.200 nan 8.250 nan 0.000 0.442 24 I N -0.545 120.003 120.570 -0.037 0.000 2.233 24 I HA -0.228 4.853 4.170 1.518 0.000 0.243 24 I C 1.974 178.036 176.117 -0.092 0.000 1.093 24 I CA 0.682 61.953 61.300 -0.049 0.000 1.380 24 I CB -0.149 37.834 38.000 -0.028 0.000 1.067 24 I HN -0.112 nan 8.210 nan 0.000 0.413 25 V N 0.786 120.610 119.914 -0.149 0.000 2.287 25 V HA -0.309 4.721 4.120 1.518 0.000 0.248 25 V C 2.350 178.395 176.094 -0.083 0.000 1.053 25 V CA 1.998 64.177 62.300 -0.201 0.000 1.027 25 V CB -0.690 30.907 31.823 -0.377 0.000 0.646 25 V HN 0.439 nan 8.190 nan 0.000 0.447 26 E N -0.330 119.843 120.200 -0.045 0.000 2.110 26 E HA -0.205 5.055 4.350 1.518 0.000 0.193 26 E C 2.161 178.773 176.600 0.021 0.000 0.988 26 E CA 1.495 57.895 56.400 0.001 0.000 0.804 26 E CB -0.193 29.511 29.700 0.005 0.000 0.745 26 E HN 0.575 nan 8.360 nan 0.000 0.458 27 I N 0.743 121.318 120.570 0.009 0.000 2.252 27 I HA -0.249 4.831 4.170 1.518 0.000 0.245 27 I C 2.288 178.442 176.117 0.063 0.000 1.102 27 I CA 0.816 62.133 61.300 0.029 0.000 1.385 27 I CB -0.105 37.902 38.000 0.012 0.000 1.064 27 I HN 0.106 nan 8.210 nan 0.000 0.414 28 I N 0.695 121.280 120.570 0.026 0.000 2.163 28 I HA -0.317 4.763 4.170 1.518 0.000 0.243 28 I C 2.425 178.731 176.117 0.314 0.000 1.085 28 I CA 1.712 63.049 61.300 0.060 0.000 1.347 28 I CB -0.340 37.551 38.000 -0.181 0.000 1.044 28 I HN 0.267 nan 8.210 nan 0.000 0.408 29 E N 0.717 121.040 120.200 0.205 0.000 2.107 29 E HA -0.161 5.100 4.350 1.518 0.000 0.191 29 E C 2.310 179.009 176.600 0.164 0.000 0.982 29 E CA 1.131 57.673 56.400 0.237 0.000 0.809 29 E CB -0.196 29.585 29.700 0.135 0.000 0.756 29 E HN 0.506 nan 8.360 nan 0.000 0.459 30 A N 1.121 124.011 122.820 0.116 0.000 1.972 30 A HA -0.156 5.075 4.320 1.518 0.000 0.219 30 A C 2.298 179.926 177.584 0.073 0.000 1.169 30 A CA 1.487 53.568 52.037 0.074 0.000 0.635 30 A CB -0.312 18.722 19.000 0.056 0.000 0.810 30 A HN 0.105 nan 8.150 nan 0.000 0.446 31 S N -1.142 114.632 115.700 0.124 0.000 2.406 31 S HA 0.350 5.730 4.470 1.518 0.000 0.228 31 S C 1.198 175.801 174.600 0.006 0.000 1.020 31 S CA 0.754 59.018 58.200 0.106 0.000 0.965 31 S CB -0.610 62.710 63.200 0.201 0.000 0.798 31 S HN 1.775 nan 8.310 nan 0.000 0.488 32 G N 1.134 109.930 108.800 -0.006 0.000 2.731 32 G HA2 -0.213 4.657 3.960 1.518 0.000 0.686 32 G HA3 -0.213 4.657 3.960 1.518 0.000 0.686 32 G C 0.602 174.938 174.900 -0.940 0.000 1.395 32 G CA -0.138 44.781 45.100 -0.301 0.000 0.870 32 G HN 0.558 nan 8.290 nan 0.000 0.591 33 S N -0.155 114.735 115.700 -1.350 0.000 2.419 33 S HA -0.166 5.214 4.470 1.518 0.000 0.235 33 S C 1.886 175.968 174.600 -0.863 0.000 1.019 33 S CA 1.904 59.001 58.200 -1.838 0.000 0.982 33 S CB -0.096 62.381 63.200 -1.204 0.000 0.789 33 S HN 0.711 nan 8.310 nan 0.000 0.490 34 Q N 0.530 120.029 119.800 -0.502 0.000 2.230 34 Q HA 0.069 5.319 4.340 1.518 0.000 0.202 34 Q C 1.871 177.771 176.000 -0.166 0.000 0.963 34 Q CA 0.900 56.553 55.803 -0.249 0.000 0.866 34 Q CB -0.308 28.328 28.738 -0.170 0.000 0.931 34 Q HN 0.542 nan 8.270 nan 0.000 0.452 35 Q N -1.123 118.559 119.800 -0.197 0.000 2.378 35 Q HA -0.054 5.197 4.340 1.518 0.000 0.205 35 Q C 0.051 176.143 176.000 0.153 0.000 0.954 35 Q CA 0.318 56.109 55.803 -0.019 0.000 0.901 35 Q CB -0.011 28.743 28.738 0.025 0.000 0.981 35 Q HN 0.258 nan 8.270 nan 0.000 0.483 36 W N 2.683 123.974 121.300 -0.016 0.000 2.184 36 W HA 0.297 5.868 4.660 1.518 0.000 0.338 36 W C -1.771 174.741 176.519 -0.012 0.000 1.257 36 W CA -2.779 54.556 57.345 -0.017 0.000 1.243 36 W CB -0.816 28.636 29.460 -0.014 0.000 1.122 36 W HN -0.072 nan 8.180 nan 0.000 0.585 37 P HA 0.279 nan 4.420 nan 0.000 0.279 37 P C -0.588 176.766 177.300 0.091 0.000 1.239 37 P CA -0.216 62.966 63.100 0.136 0.000 0.789 37 P CB 1.049 32.783 31.700 0.055 0.000 0.933 38 L N 1.885 123.120 121.223 0.021 0.000 2.350 38 L HA 0.281 5.532 4.340 1.518 0.000 0.275 38 L C 1.104 177.966 176.870 -0.013 0.000 1.099 38 L CA -0.581 54.272 54.840 0.022 0.000 0.808 38 L CB 0.833 42.897 42.059 0.008 0.000 1.149 38 L HN 0.446 nan 8.230 nan 0.000 0.442 39 S N 3.775 119.508 115.700 0.054 0.000 2.545 39 S HA 0.628 6.009 4.470 1.518 0.000 0.275 39 S C -0.512 174.237 174.600 0.248 0.000 1.299 39 S CA -0.698 57.611 58.200 0.183 0.000 1.048 39 S CB 1.567 64.803 63.200 0.061 0.000 0.938 39 S HN 0.594 nan 8.310 nan 0.000 0.496 40 I N 1.840 122.592 120.570 0.302 0.000 2.569 40 I HA 0.641 5.722 4.170 1.518 0.000 0.290 40 I C -0.773 175.531 176.117 0.312 0.000 1.088 40 I CA -1.078 60.345 61.300 0.205 0.000 1.047 40 I CB 1.773 39.758 38.000 -0.025 0.000 1.237 40 I HN 0.902 nan 8.210 nan 0.000 0.421 41 A N 8.445 131.299 122.820 0.056 0.000 2.252 41 A HA 0.620 5.851 4.320 1.518 0.000 0.309 41 A C -0.637 176.984 177.584 0.062 0.000 1.285 41 A CA -0.545 51.465 52.037 -0.046 0.000 0.900 41 A CB 0.336 18.959 19.000 -0.628 0.000 1.157 41 A HN 0.718 nan 8.150 nan 0.000 0.536 42 L N 1.827 123.148 121.223 0.163 0.000 2.418 42 L HA 0.604 5.855 4.340 1.518 0.000 0.265 42 L C 0.784 177.764 176.870 0.184 0.000 1.143 42 L CA -0.369 54.567 54.840 0.161 0.000 0.809 42 L CB 1.302 43.397 42.059 0.059 0.000 1.124 42 L HN 0.757 nan 8.230 nan 0.000 0.456 43 A N 0.874 123.841 122.820 0.245 0.000 2.322 43 A HA 0.809 6.039 4.320 1.518 0.000 0.327 43 A C 0.041 177.765 177.584 0.233 0.000 1.134 43 A CA -0.106 52.040 52.037 0.182 0.000 0.831 43 A CB 1.375 20.437 19.000 0.103 0.000 1.288 43 A HN 0.762 nan 8.150 nan 0.000 0.472 44 G N -1.292 107.599 108.800 0.152 0.000 2.532 44 G HA2 0.698 5.569 3.960 1.518 0.000 0.291 44 G HA3 0.698 5.569 3.960 1.518 0.000 0.291 44 G C 0.390 175.323 174.900 0.056 0.000 1.349 44 G CA -0.166 45.011 45.100 0.128 0.000 1.038 44 G HN 2.295 nan 8.290 nan 0.000 0.518 45 G N -2.158 106.659 108.800 0.028 0.000 2.629 45 G HA2 0.201 5.071 3.960 1.518 0.000 0.686 45 G HA3 0.201 5.071 3.960 1.518 0.000 0.686 45 G C 0.769 175.636 174.900 -0.055 0.000 1.232 45 G CA 0.459 45.553 45.100 -0.011 0.000 0.803 45 G HN 1.452 nan 8.290 nan 0.000 0.638 46 S N -0.352 115.316 115.700 -0.053 0.000 2.423 46 S HA -0.061 5.320 4.470 1.518 0.000 0.231 46 S C 2.272 176.804 174.600 -0.113 0.000 1.014 46 S CA 2.174 60.330 58.200 -0.073 0.000 0.965 46 S CB -0.203 62.969 63.200 -0.047 0.000 0.785 46 S HN 0.949 nan 8.310 nan 0.000 0.495 47 T N 3.251 117.738 114.554 -0.112 0.000 2.732 47 T HA 0.021 5.281 4.350 1.518 0.000 0.261 47 T C -0.666 173.898 174.700 -0.227 0.000 1.040 47 T CA 1.172 63.193 62.100 -0.132 0.000 1.145 47 T CB -1.333 67.479 68.868 -0.093 0.000 0.866 47 T HN 0.341 nan 8.240 nan 0.000 0.427 48 P HA -0.036 nan 4.420 nan 0.000 0.217 48 P C 1.475 178.154 177.300 -1.036 0.000 1.150 48 P CA 0.969 63.704 63.100 -0.609 0.000 0.832 48 P CB -0.018 31.416 31.700 -0.443 0.000 0.787 49 K N -0.134 119.899 120.400 -0.610 0.000 2.020 49 K HA -0.189 5.042 4.320 1.518 0.000 0.212 49 K C 1.962 178.391 176.600 -0.285 0.000 1.050 49 K CA 1.988 58.041 56.287 -0.389 0.000 0.929 49 K CB -0.537 31.875 32.500 -0.147 0.000 0.714 49 K HN 0.090 nan 8.250 nan 0.000 0.443 50 M N -0.131 119.336 119.600 -0.222 0.000 2.159 50 M HA -0.146 5.245 4.480 1.518 0.000 0.263 50 M C 2.134 178.362 176.300 -0.120 0.000 1.063 50 M CA 1.672 56.893 55.300 -0.132 0.000 1.110 50 M CB -0.302 32.236 32.600 -0.103 0.000 1.374 50 M HN 0.167 nan 8.290 nan 0.000 0.411 51 T N -0.242 114.187 114.554 -0.208 0.000 2.777 51 T HA -0.126 5.134 4.350 1.518 0.000 0.266 51 T C 1.493 176.226 174.700 0.056 0.000 1.040 51 T CA 1.229 63.266 62.100 -0.104 0.000 1.141 51 T CB -0.250 68.537 68.868 -0.135 0.000 0.868 51 T HN 0.262 nan 8.240 nan 0.000 0.444 52 Y N 1.617 121.931 120.300 0.024 0.000 2.145 52 Y HA 0.062 5.523 4.550 1.519 0.000 0.286 52 Y C 2.773 178.696 175.900 0.038 0.000 1.145 52 Y CA -0.010 58.106 58.100 0.026 0.000 1.148 52 Y CB -1.567 36.887 38.460 -0.009 0.000 0.981 52 Y HN 0.200 nan 8.280 nan 0.000 0.507 53 A N -0.030 122.872 122.820 0.136 0.000 2.024 53 A HA -0.219 5.012 4.320 1.518 0.000 0.220 53 A C 2.327 179.986 177.584 0.125 0.000 1.164 53 A CA 1.846 53.931 52.037 0.081 0.000 0.643 53 A CB -0.598 18.404 19.000 0.003 0.000 0.806 53 A HN 0.317 nan 8.150 nan 0.000 0.451 54 R N -0.409 120.158 120.500 0.110 0.000 2.090 54 R HA 0.103 5.353 4.340 1.518 0.000 0.228 54 R C 1.913 178.319 176.300 0.177 0.000 1.110 54 R CA 1.150 57.318 56.100 0.113 0.000 0.973 54 R CB -0.540 29.810 30.300 0.084 0.000 0.869 54 R HN 0.542 nan 8.270 nan 0.000 0.440 55 L N -0.447 120.911 121.223 0.225 0.000 2.093 55 L HA -0.189 5.062 4.340 1.518 0.000 0.208 55 L C 2.552 179.537 176.870 0.191 0.000 1.085 55 L CA 1.471 56.473 54.840 0.270 0.000 0.755 55 L CB -0.692 41.505 42.059 0.230 0.000 0.904 55 L HN 0.408 nan 8.230 nan 0.000 0.435 56 H N 0.412 119.521 119.070 0.065 0.000 2.387 56 H HA -0.165 5.302 4.556 1.518 0.000 0.299 56 H C 1.271 176.602 175.328 0.004 0.000 1.090 56 H CA 1.886 57.939 56.048 0.008 0.000 1.332 56 H CB 0.231 29.995 29.762 0.002 0.000 1.386 56 H HN 0.337 nan 8.280 nan 0.000 0.516 57 D N -0.139 120.364 120.400 0.171 0.000 2.271 57 D HA -0.012 5.538 4.640 1.518 0.000 0.206 57 D C 1.644 177.911 176.300 -0.056 0.000 0.967 57 D CA 0.651 54.700 54.000 0.082 0.000 0.867 57 D CB 0.190 41.057 40.800 0.113 0.000 0.960 57 D HN 0.606 nan 8.370 nan 0.000 0.509 58 E N -0.916 119.220 120.200 -0.107 0.000 2.421 58 E HA 0.097 5.358 4.350 1.518 0.000 0.209 58 E C 0.403 176.657 176.600 -0.577 0.000 0.871 58 E CA 0.167 56.365 56.400 -0.337 0.000 1.064 58 E CB 0.717 30.172 29.700 -0.408 0.000 1.075 58 E HN 0.296 nan 8.360 nan 0.000 0.513 59 H N 0.335 119.395 119.070 -0.017 0.000 2.637 59 H HA 0.183 5.649 4.556 1.517 0.000 0.245 59 H C 1.366 176.663 175.328 -0.052 0.000 1.190 59 H CA -0.098 55.933 56.048 -0.028 0.000 0.934 59 H CB 0.813 30.565 29.762 -0.017 0.000 1.950 59 H HN 0.070 nan 8.280 nan 0.000 0.614 60 L N 0.675 121.881 121.223 -0.029 0.000 2.042 60 L HA -0.216 5.035 4.340 1.518 0.000 0.210 60 L C 2.285 179.130 176.870 -0.041 0.000 1.076 60 L CA 1.314 56.106 54.840 -0.080 0.000 0.749 60 L CB -0.139 41.807 42.059 -0.187 0.000 0.893 60 L HN 0.370 nan 8.230 nan 0.000 0.432 61 N N 0.310 118.994 118.700 -0.028 0.000 2.104 61 N HA -0.242 5.408 4.740 1.518 0.000 0.190 61 N C 2.019 177.530 175.510 0.003 0.000 1.024 61 N CA 1.330 54.375 53.050 -0.009 0.000 0.853 61 N CB -0.134 38.352 38.487 -0.000 0.000 1.008 61 N HN 0.405 nan 8.380 nan 0.000 0.424 62 L N 1.005 122.234 121.223 0.010 0.000 2.042 62 L HA -0.147 5.103 4.340 1.518 0.000 0.210 62 L C 2.044 178.840 176.870 -0.124 0.000 1.076 62 L CA 1.197 56.006 54.840 -0.051 0.000 0.749 62 L CB -0.200 41.835 42.059 -0.041 0.000 0.893 62 L HN 0.258 nan 8.230 nan 0.000 0.432 63 L N -1.522 119.668 121.223 -0.055 0.000 2.249 63 L HA -0.071 5.179 4.340 1.518 0.000 0.207 63 L C 2.569 179.442 176.870 0.004 0.000 1.090 63 L CA 0.393 55.219 54.840 -0.023 0.000 0.802 63 L CB -0.353 41.756 42.059 0.084 0.000 0.947 63 L HN 0.237 nan 8.230 nan 0.000 0.453 64 R N 0.693 121.188 120.500 -0.009 0.000 2.015 64 R HA -0.021 5.229 4.340 1.518 0.000 0.212 64 R C 2.148 178.452 176.300 0.006 0.000 1.304 64 R CA 0.595 56.690 56.100 -0.008 0.000 1.040 64 R CB 0.081 30.360 30.300 -0.033 0.000 0.915 64 R HN -0.001 nan 8.270 nan 0.000 0.465 65 E N 0.707 120.911 120.200 0.007 0.000 2.085 65 E HA -0.162 5.099 4.350 1.518 0.000 0.194 65 E C 1.731 178.362 176.600 0.052 0.000 0.994 65 E CA 1.643 58.058 56.400 0.025 0.000 0.801 65 E CB 0.124 29.838 29.700 0.023 0.000 0.743 65 E HN 0.218 nan 8.360 nan 0.000 0.453 66 K N -0.327 120.103 120.400 0.051 0.000 2.400 66 K HA 0.161 5.391 4.320 1.518 0.000 0.194 66 K C -0.238 176.414 176.600 0.087 0.000 1.033 66 K CA -0.002 56.349 56.287 0.105 0.000 1.021 66 K CB 0.299 32.874 32.500 0.124 0.000 0.808 66 K HN -0.033 nan 8.250 nan 0.000 0.505 67 R N -0.966 119.540 120.500 0.011 0.000 3.416 67 R HA -0.248 5.003 4.340 1.518 0.000 0.263 67 R C 0.866 177.113 176.300 -0.089 0.000 1.053 67 R CA 0.214 56.319 56.100 0.008 0.000 0.705 67 R CB -2.276 28.072 30.300 0.081 0.000 1.124 67 R HN 0.280 nan 8.270 nan 0.000 0.444 68 A N 0.272 122.863 122.820 -0.382 0.000 1.933 68 A HA 0.020 5.250 4.320 1.518 0.000 0.218 68 A C 1.024 178.278 177.584 -0.550 0.000 1.175 68 A CA 0.964 52.468 52.037 -0.888 0.000 0.628 68 A CB 0.184 18.467 19.000 -1.196 0.000 0.814 68 A HN 0.302 nan 8.150 nan 0.000 0.444 69 L N -1.704 119.284 121.223 -0.393 0.000 2.370 69 L HA 0.507 5.757 4.340 1.518 0.000 0.266 69 L C 0.099 176.727 176.870 -0.403 0.000 1.002 69 L CA -0.783 53.771 54.840 -0.476 0.000 0.818 69 L CB 2.030 43.557 42.059 -0.887 0.000 1.325 69 L HN 0.185 nan 8.230 nan 0.000 0.418 70 R N 1.590 121.909 120.500 -0.302 0.000 2.246 70 R HA 0.489 5.739 4.340 1.518 0.000 0.332 70 R C -1.428 174.743 176.300 -0.215 0.000 0.974 70 R CA -0.494 55.534 56.100 -0.119 0.000 0.837 70 R CB 0.694 31.035 30.300 0.068 0.000 1.145 70 R HN 0.347 nan 8.270 nan 0.000 0.467 71 F N 4.809 124.714 119.950 -0.076 0.000 2.396 71 F HA 0.376 5.813 4.527 1.516 0.000 0.343 71 F C -0.050 175.607 175.800 -0.237 0.000 1.104 71 F CA 0.067 58.032 58.000 -0.059 0.000 1.161 71 F CB 0.674 39.641 39.000 -0.056 0.000 1.146 71 F HN 0.361 nan 8.300 nan 0.000 0.522 72 F N 1.876 122.060 119.950 0.389 0.000 2.654 72 F HA 0.599 6.036 4.527 1.517 0.000 0.334 72 F C -0.343 175.630 175.800 0.288 0.000 1.078 72 F CA -1.246 56.984 58.000 0.385 0.000 0.986 72 F CB 1.311 40.591 39.000 0.467 0.000 1.362 72 F HN 0.059 nan 8.300 nan 0.000 0.498 73 M N 0.997 120.858 119.600 0.436 0.000 2.227 73 M HA 0.311 5.702 4.480 1.518 0.000 0.335 73 M C 0.912 177.413 176.300 0.335 0.000 1.053 73 M CA -0.517 54.969 55.300 0.310 0.000 0.973 73 M CB 0.786 33.572 32.600 0.310 0.000 1.623 73 M HN 0.829 nan 8.290 nan 0.000 0.434 74 G N 1.881 110.821 108.800 0.234 0.000 2.464 74 G HA2 -0.009 4.862 3.960 1.518 0.000 0.217 74 G HA3 -0.009 4.862 3.960 1.518 0.000 0.217 74 G C 0.191 175.226 174.900 0.225 0.000 1.138 74 G CA 0.349 45.537 45.100 0.147 0.000 0.793 74 G HN 0.764 nan 8.290 nan 0.000 0.539 75 D N -1.311 119.231 120.400 0.235 0.000 2.717 75 D HA 0.463 6.014 4.640 1.518 0.000 0.223 75 D C -1.709 174.626 176.300 0.059 0.000 1.240 75 D CA -0.557 53.508 54.000 0.109 0.000 0.801 75 D CB 2.412 43.254 40.800 0.070 0.000 1.556 75 D HN -0.064 nan 8.370 nan 0.000 0.462 76 E N 0.302 120.398 120.200 -0.173 0.000 2.390 76 E HA 0.526 5.786 4.350 1.518 0.000 0.277 76 E C -1.590 174.933 176.600 -0.128 0.000 0.939 76 E CA -0.589 55.724 56.400 -0.145 0.000 0.769 76 E CB 1.812 31.358 29.700 -0.257 0.000 1.251 76 E HN 0.311 nan 8.360 nan 0.000 0.450 77 R N 2.180 122.659 120.500 -0.035 0.000 2.357 77 R HA 0.379 5.629 4.340 1.518 0.000 0.296 77 R C -0.065 176.231 176.300 -0.007 0.000 1.052 77 R CA -0.353 55.736 56.100 -0.017 0.000 0.988 77 R CB 0.567 30.870 30.300 0.004 0.000 1.025 77 R HN 0.482 nan 8.270 nan 0.000 0.469 78 M N 4.503 124.117 119.600 0.023 0.000 3.445 78 M HA 0.097 5.488 4.480 1.518 0.000 0.224 78 M C -0.618 175.719 176.300 0.061 0.000 1.551 78 M CA 0.214 55.543 55.300 0.049 0.000 1.671 78 M CB -1.206 31.462 32.600 0.113 0.000 1.159 78 M HN 0.419 nan 8.290 nan 0.000 0.547 79 V N 0.328 120.272 119.914 0.050 0.000 3.181 79 V HA 0.781 5.812 4.120 1.518 0.000 0.308 79 V C -2.897 173.233 176.094 0.059 0.000 1.214 79 V CA -2.546 59.786 62.300 0.054 0.000 1.053 79 V CB 1.748 33.599 31.823 0.047 0.000 1.069 79 V HN 0.266 nan 8.190 nan 0.000 0.441 80 P HA 0.281 nan 4.420 nan 0.000 0.269 80 P C 0.739 178.091 177.300 0.087 0.000 1.209 80 P CA 0.592 63.730 63.100 0.064 0.000 0.776 80 P CB 0.866 32.597 31.700 0.052 0.000 0.876 81 A N 2.917 125.804 122.820 0.111 0.000 2.076 81 A HA -0.200 5.031 4.320 1.518 0.000 0.220 81 A C 1.249 178.926 177.584 0.155 0.000 1.160 81 A CA 2.022 54.170 52.037 0.185 0.000 0.653 81 A CB -1.131 18.016 19.000 0.244 0.000 0.801 81 A HN 0.657 nan 8.150 nan 0.000 0.455 82 D N -0.960 119.496 120.400 0.094 0.000 2.342 82 D HA 0.153 5.704 4.640 1.518 0.000 0.221 82 D C 0.589 176.911 176.300 0.037 0.000 1.101 82 D CA 0.424 54.456 54.000 0.054 0.000 0.837 82 D CB -0.564 40.260 40.800 0.040 0.000 0.938 82 D HN 0.179 nan 8.370 nan 0.000 0.508 83 S N 0.046 115.775 115.700 0.048 0.000 2.580 83 S HA 0.213 5.594 4.470 1.518 0.000 0.274 83 S C 1.559 176.175 174.600 0.028 0.000 1.329 83 S CA -0.027 58.194 58.200 0.035 0.000 1.036 83 S CB 0.991 64.215 63.200 0.041 0.000 0.919 83 S HN 0.296 nan 8.310 nan 0.000 0.515 84 T N 0.638 115.202 114.554 0.016 0.000 3.072 84 T HA 0.016 5.276 4.350 1.518 0.000 0.266 84 T C 0.649 175.359 174.700 0.016 0.000 1.127 84 T CA 0.869 62.975 62.100 0.009 0.000 1.107 84 T CB -0.256 68.613 68.868 0.001 0.000 0.910 84 T HN 0.590 nan 8.240 nan 0.000 0.513 85 D N 1.299 121.713 120.400 0.022 0.000 2.340 85 D HA 0.148 5.698 4.640 1.518 0.000 0.220 85 D C 0.580 176.904 176.300 0.040 0.000 1.039 85 D CA 0.176 54.190 54.000 0.023 0.000 0.866 85 D CB 0.184 40.992 40.800 0.014 0.000 0.913 85 D HN 0.420 nan 8.370 nan 0.000 0.523 86 S N 0.797 116.530 115.700 0.055 0.000 2.505 86 S HA 0.065 5.445 4.470 1.518 0.000 0.276 86 S C 1.320 175.981 174.600 0.102 0.000 1.274 86 S CA -0.588 57.666 58.200 0.091 0.000 1.053 86 S CB 0.576 63.848 63.200 0.121 0.000 0.919 86 S HN -0.015 nan 8.310 nan 0.000 0.490 87 N N 3.404 122.181 118.700 0.129 0.000 2.188 87 N HA -0.120 5.531 4.740 1.518 0.000 0.184 87 N C 1.283 176.899 175.510 0.176 0.000 1.018 87 N CA 1.258 54.396 53.050 0.146 0.000 0.858 87 N CB -0.669 37.916 38.487 0.164 0.000 0.989 87 N HN 0.832 nan 8.380 nan 0.000 0.426 88 Y N 2.377 122.728 120.300 0.085 0.000 2.128 88 Y HA -0.160 5.300 4.550 1.517 0.000 0.284 88 Y C 2.191 178.115 175.900 0.041 0.000 1.154 88 Y CA 1.561 59.700 58.100 0.066 0.000 1.149 88 Y CB -0.760 37.747 38.460 0.078 0.000 0.976 88 Y HN 0.123 nan 8.280 nan 0.000 0.505 89 N N 0.042 118.706 118.700 -0.060 0.000 2.036 89 N HA -0.278 5.372 4.740 1.518 0.000 0.195 89 N C 2.135 177.551 175.510 -0.157 0.000 1.037 89 N CA 2.060 55.020 53.050 -0.150 0.000 0.855 89 N CB -0.393 38.087 38.487 -0.013 0.000 1.033 89 N HN 0.466 nan 8.380 nan 0.000 0.423 90 M N 1.447 121.015 119.600 -0.055 0.000 2.082 90 M HA -0.173 5.217 4.480 1.518 0.000 0.258 90 M C 2.222 178.507 176.300 -0.025 0.000 1.071 90 M CA 2.003 57.292 55.300 -0.018 0.000 1.103 90 M CB -1.130 31.495 32.600 0.042 0.000 1.307 90 M HN 0.242 nan 8.290 nan 0.000 0.409 91 A N 0.421 123.229 122.820 -0.020 0.000 1.917 91 A HA -0.256 4.974 4.320 1.518 0.000 0.219 91 A C 2.341 179.806 177.584 -0.199 0.000 1.182 91 A CA 2.219 54.219 52.037 -0.063 0.000 0.633 91 A CB -0.920 18.012 19.000 -0.112 0.000 0.819 91 A HN 0.692 nan 8.150 nan 0.000 0.448 92 R N -0.266 120.015 120.500 -0.365 0.000 2.092 92 R HA -0.158 5.092 4.340 1.518 0.000 0.231 92 R C 2.252 178.511 176.300 -0.068 0.000 1.119 92 R CA 1.635 57.528 56.100 -0.345 0.000 0.970 92 R CB -0.294 29.628 30.300 -0.631 0.000 0.864 92 R HN 0.773 nan 8.270 nan 0.000 0.440 93 E N -0.112 120.025 120.200 -0.106 0.000 2.058 93 E HA -0.179 5.082 4.350 1.518 0.000 0.194 93 E C 1.748 178.331 176.600 -0.028 0.000 0.997 93 E CA 1.528 57.875 56.400 -0.089 0.000 0.801 93 E CB -0.045 29.591 29.700 -0.106 0.000 0.746 93 E HN 0.247 nan 8.360 nan 0.000 0.450 94 V N -0.186 119.728 119.914 -0.001 0.000 2.878 94 V HA 0.003 5.034 4.120 1.518 0.000 0.250 94 V C 1.587 177.676 176.094 -0.009 0.000 1.075 94 V CA 1.361 63.648 62.300 -0.021 0.000 1.096 94 V CB 0.488 32.316 31.823 0.008 0.000 0.724 94 V HN 0.448 nan 8.190 nan 0.000 0.467 95 L N -1.813 119.407 121.223 -0.006 0.000 2.463 95 L HA 0.365 5.616 4.340 1.518 0.000 0.208 95 L C 1.636 178.285 176.870 -0.368 0.000 1.082 95 L CA 1.081 55.852 54.840 -0.115 0.000 0.997 95 L CB -0.160 41.814 42.059 -0.142 0.000 1.953 95 L HN 0.117 nan 8.230 nan 0.000 0.499 96 L N 1.999 123.009 121.223 -0.355 0.000 2.353 96 L HA -0.131 5.119 4.340 1.518 0.000 0.220 96 L C 2.436 179.143 176.870 -0.272 0.000 1.133 96 L CA 1.157 55.773 54.840 -0.374 0.000 0.798 96 L CB -1.181 40.672 42.059 -0.342 0.000 0.922 96 L HN 0.540 nan 8.230 nan 0.000 0.445 97 H N -1.577 117.421 119.070 -0.120 0.000 2.518 97 H HA -0.085 5.381 4.556 1.517 0.000 0.289 97 H C 0.605 175.911 175.328 -0.037 0.000 1.051 97 H CA 0.948 56.952 56.048 -0.073 0.000 1.280 97 H CB -0.197 29.527 29.762 -0.062 0.000 1.380 97 H HN 0.377 nan 8.280 nan 0.000 0.566 98 D N 0.669 120.761 120.400 -0.513 0.000 2.379 98 D HA 0.145 5.696 4.640 1.518 0.000 0.208 98 D C 0.490 176.676 176.300 -0.190 0.000 1.065 98 D CA -0.100 53.724 54.000 -0.293 0.000 0.848 98 D CB 0.735 41.318 40.800 -0.360 0.000 0.949 98 D HN 0.236 nan 8.370 nan 0.000 0.509 99 I N 2.465 122.915 120.570 -0.199 0.000 2.365 99 I HA 0.230 5.310 4.170 1.518 0.000 0.291 99 I C -2.052 174.023 176.117 -0.069 0.000 1.004 99 I CA -2.793 58.435 61.300 -0.120 0.000 1.311 99 I CB 0.298 38.197 38.000 -0.167 0.000 1.401 99 I HN -0.339 nan 8.210 nan 0.000 0.491 100 P HA -0.013 nan 4.420 nan 0.000 0.264 100 P C 0.381 177.647 177.300 -0.058 0.000 1.179 100 P CA 0.167 63.249 63.100 -0.030 0.000 0.763 100 P CB 0.780 32.476 31.700 -0.006 0.000 0.806 101 D N 1.421 121.776 120.400 -0.075 0.000 2.178 101 D HA -0.143 5.407 4.640 1.518 0.000 0.202 101 D C 1.128 177.294 176.300 -0.224 0.000 0.974 101 D CA 1.177 55.099 54.000 -0.130 0.000 0.841 101 D CB -0.328 40.416 40.800 -0.094 0.000 0.953 101 D HN 0.573 nan 8.370 nan 0.000 0.478 102 D N 0.410 120.726 120.400 -0.140 0.000 2.371 102 D HA -0.119 5.432 4.640 1.518 0.000 0.234 102 D C 1.267 177.512 176.300 -0.091 0.000 1.049 102 D CA 0.199 54.125 54.000 -0.123 0.000 0.907 102 D CB -0.142 40.654 40.800 -0.006 0.000 0.891 102 D HN 0.273 nan 8.370 nan 0.000 0.531 103 L N 0.341 121.488 121.223 -0.127 0.000 3.229 103 L HA 0.256 5.507 4.340 1.518 0.000 0.286 103 L C -0.641 176.214 176.870 -0.026 0.000 1.239 103 L CA -0.266 54.591 54.840 0.028 0.000 1.035 103 L CB 1.419 43.533 42.059 0.092 0.000 1.408 103 L HN -0.188 nan 8.230 nan 0.000 0.593 104 V N -0.037 119.632 119.914 -0.409 0.000 2.569 104 V HA 0.396 5.427 4.120 1.518 0.000 0.301 104 V C -1.024 174.648 176.094 -0.703 0.000 1.044 104 V CA -0.270 61.853 62.300 -0.295 0.000 0.874 104 V CB 1.989 33.734 31.823 -0.130 0.000 1.002 104 V HN 0.035 nan 8.190 nan 0.000 0.424 105 F N 6.286 126.090 119.950 -0.242 0.000 2.660 105 F HA 0.458 5.895 4.527 1.517 0.000 0.352 105 F C -2.112 173.645 175.800 -0.071 0.000 1.257 105 F CA -2.155 55.722 58.000 -0.205 0.000 1.200 105 F CB 1.278 40.063 39.000 -0.358 0.000 1.473 105 F HN 0.322 nan 8.300 nan 0.000 0.561 106 P HA 0.151 nan 4.420 nan 0.000 0.275 106 P C -0.224 176.993 177.300 -0.138 0.000 1.266 106 P CA -0.258 62.643 63.100 -0.331 0.000 0.793 106 P CB 0.974 31.976 31.700 -1.163 0.000 1.074 107 F N -0.455 119.369 119.950 -0.210 0.000 2.450 107 F HA 0.080 5.518 4.527 1.518 0.000 0.339 107 F C 1.561 177.322 175.800 -0.065 0.000 1.146 107 F CA 0.414 58.293 58.000 -0.201 0.000 1.267 107 F CB 0.044 38.873 39.000 -0.285 0.000 1.178 107 F HN 0.195 nan 8.300 nan 0.000 0.585 108 D N 1.435 121.965 120.400 0.216 0.000 2.470 108 D HA 0.046 5.596 4.640 1.518 0.000 0.226 108 D C 0.622 176.990 176.300 0.113 0.000 1.196 108 D CA 0.057 54.137 54.000 0.132 0.000 0.979 108 D CB 0.134 41.015 40.800 0.135 0.000 1.059 108 D HN 0.590 nan 8.370 nan 0.000 0.515 109 T N -1.114 113.491 114.554 0.085 0.000 3.223 109 T HA 0.019 5.279 4.350 1.518 0.000 0.259 109 T C 1.534 176.267 174.700 0.056 0.000 1.015 109 T CA -0.157 61.983 62.100 0.067 0.000 0.908 109 T CB -0.193 68.712 68.868 0.063 0.000 1.054 109 T HN 0.145 nan 8.240 nan 0.000 0.567 110 S N 0.819 116.550 115.700 0.052 0.000 2.507 110 S HA 0.130 5.511 4.470 1.518 0.000 0.235 110 S C 2.022 176.645 174.600 0.038 0.000 0.988 110 S CA 0.353 58.580 58.200 0.044 0.000 0.944 110 S CB -0.406 62.817 63.200 0.040 0.000 0.762 110 S HN 0.682 nan 8.310 nan 0.000 0.526 111 A N 0.843 123.686 122.820 0.038 0.000 2.195 111 A HA 0.479 5.710 4.320 1.518 0.000 0.210 111 A C 0.744 178.345 177.584 0.029 0.000 1.165 111 A CA -0.126 51.929 52.037 0.030 0.000 0.806 111 A CB -0.047 18.969 19.000 0.027 0.000 0.847 111 A HN 0.364 nan 8.150 nan 0.000 0.482 112 V N 2.795 122.730 119.914 0.036 0.000 2.405 112 V HA 0.298 5.329 4.120 1.518 0.000 0.264 112 V C 0.752 176.868 176.094 0.037 0.000 1.048 112 V CA 0.356 62.679 62.300 0.038 0.000 0.966 112 V CB 0.100 31.950 31.823 0.045 0.000 1.015 112 V HN 0.564 nan 8.190 nan 0.000 0.477 113 T N 3.360 117.933 114.554 0.033 0.000 2.948 113 T HA 0.538 5.799 4.350 1.518 0.000 0.285 113 T C -2.210 172.509 174.700 0.032 0.000 1.019 113 T CA -2.141 59.978 62.100 0.030 0.000 1.013 113 T CB 2.011 70.894 68.868 0.025 0.000 1.117 113 T HN 0.349 nan 8.240 nan 0.000 0.533 114 P HA 0.194 nan 4.420 nan 0.000 0.257 114 P C 1.017 178.332 177.300 0.026 0.000 1.325 114 P CA 0.016 63.133 63.100 0.028 0.000 0.850 114 P CB 0.067 31.782 31.700 0.024 0.000 1.324 115 S N -1.538 114.176 115.700 0.024 0.000 2.497 115 S HA 0.366 5.747 4.470 1.518 0.000 0.221 115 S C 0.927 175.542 174.600 0.024 0.000 1.037 115 S CA 0.019 58.231 58.200 0.021 0.000 0.920 115 S CB 0.118 63.328 63.200 0.017 0.000 0.800 115 S HN 0.025 nan 8.310 nan 0.000 0.505 116 A N 1.189 124.025 122.820 0.028 0.000 2.411 116 A HA 0.616 5.847 4.320 1.518 0.000 0.285 116 A C -0.470 177.140 177.584 0.043 0.000 1.129 116 A CA -0.529 51.527 52.037 0.030 0.000 0.736 116 A CB 0.789 19.802 19.000 0.022 0.000 1.186 116 A HN 0.388 nan 8.150 nan 0.000 0.445 117 E N 1.548 121.783 120.200 0.057 0.000 2.481 117 E HA 0.277 5.537 4.350 1.518 0.000 0.263 117 E C 0.727 177.383 176.600 0.094 0.000 0.992 117 E CA 0.381 56.834 56.400 0.089 0.000 0.938 117 E CB 0.570 30.335 29.700 0.109 0.000 0.933 117 E HN 0.842 nan 8.360 nan 0.000 0.453 118 A N 3.153 126.047 122.820 0.123 0.000 2.371 118 A HA 0.329 5.560 4.320 1.518 0.000 0.257 118 A C 0.363 178.017 177.584 0.117 0.000 1.089 118 A CA 0.053 52.147 52.037 0.095 0.000 0.794 118 A CB 0.695 19.760 19.000 0.109 0.000 1.029 118 A HN 0.710 nan 8.150 nan 0.000 0.488 119 T N -1.955 112.538 114.554 -0.101 0.000 2.819 119 T HA 0.451 5.711 4.350 1.518 0.000 0.271 119 T C 1.343 175.455 174.700 -0.980 0.000 0.986 119 T CA 0.320 62.172 62.100 -0.415 0.000 0.989 119 T CB 0.561 69.266 68.868 -0.272 0.000 1.396 119 T HN 1.215 nan 8.240 nan 0.000 0.597 120 S N -0.187 114.660 115.700 -1.422 0.000 2.461 120 S HA 0.112 5.492 4.470 1.518 0.000 0.228 120 S C 2.334 176.576 174.600 -0.597 0.000 1.005 120 S CA 0.586 57.932 58.200 -1.423 0.000 0.942 120 S CB -1.118 61.198 63.200 -1.472 0.000 0.776 120 S HN 0.995 nan 8.310 nan 0.000 0.514 121 A N 2.626 125.190 122.820 -0.427 0.000 1.877 121 A HA -0.109 5.122 4.320 1.518 0.000 0.216 121 A C 2.004 179.488 177.584 -0.167 0.000 1.186 121 A CA 1.667 53.566 52.037 -0.230 0.000 0.620 121 A CB -0.784 18.113 19.000 -0.172 0.000 0.822 121 A HN 0.563 nan 8.150 nan 0.000 0.443 122 D N 0.139 120.437 120.400 -0.170 0.000 2.084 122 D HA -0.044 5.507 4.640 1.518 0.000 0.196 122 D C 2.313 178.569 176.300 -0.074 0.000 0.985 122 D CA 1.513 55.457 54.000 -0.092 0.000 0.826 122 D CB -0.575 40.186 40.800 -0.065 0.000 0.978 122 D HN 0.404 nan 8.370 nan 0.000 0.456 123 A N 1.046 123.801 122.820 -0.109 0.000 1.917 123 A HA -0.203 5.028 4.320 1.518 0.000 0.219 123 A C 2.292 179.853 177.584 -0.039 0.000 1.182 123 A CA 1.603 53.611 52.037 -0.048 0.000 0.633 123 A CB -0.663 18.346 19.000 0.014 0.000 0.819 123 A HN 0.147 nan 8.150 nan 0.000 0.448 124 M N -1.402 118.150 119.600 -0.080 0.000 2.159 124 M HA -0.130 5.261 4.480 1.518 0.000 0.263 124 M C 2.350 178.652 176.300 0.004 0.000 1.063 124 M CA 1.690 56.969 55.300 -0.036 0.000 1.110 124 M CB -0.215 32.344 32.600 -0.069 0.000 1.374 124 M HN 0.525 nan 8.290 nan 0.000 0.411 125 R N 0.217 120.714 120.500 -0.006 0.000 2.073 125 R HA -0.127 5.124 4.340 1.518 0.000 0.234 125 R C 1.815 178.157 176.300 0.070 0.000 1.134 125 R CA 1.690 57.804 56.100 0.024 0.000 0.952 125 R CB -0.414 29.892 30.300 0.010 0.000 0.850 125 R HN 0.232 nan 8.270 nan 0.000 0.433 126 V N 1.511 121.469 119.914 0.074 0.000 2.407 126 V HA -0.224 4.806 4.120 1.518 0.000 0.248 126 V C 2.612 178.849 176.094 0.238 0.000 1.055 126 V CA 1.867 64.251 62.300 0.141 0.000 1.049 126 V CB -0.795 31.081 31.823 0.088 0.000 0.662 126 V HN 0.546 nan 8.190 nan 0.000 0.455 127 A N 0.644 123.566 122.820 0.171 0.000 1.877 127 A HA -0.263 4.967 4.320 1.518 0.000 0.216 127 A C 2.229 179.957 177.584 0.239 0.000 1.186 127 A CA 2.032 54.210 52.037 0.236 0.000 0.620 127 A CB -0.531 18.550 19.000 0.135 0.000 0.822 127 A HN 0.677 nan 8.150 nan 0.000 0.443 128 E N 0.526 120.817 120.200 0.151 0.000 2.058 128 E HA -0.106 5.154 4.350 1.518 0.000 0.194 128 E C 1.928 178.604 176.600 0.127 0.000 0.997 128 E CA 2.005 58.473 56.400 0.113 0.000 0.801 128 E CB -0.548 29.194 29.700 0.070 0.000 0.746 128 E HN 0.437 nan 8.360 nan 0.000 0.450 129 A N -0.260 122.649 122.820 0.149 0.000 1.883 129 A HA -0.195 5.036 4.320 1.518 0.000 0.217 129 A C 2.276 179.975 177.584 0.193 0.000 1.186 129 A CA 1.673 53.801 52.037 0.151 0.000 0.624 129 A CB -1.226 17.870 19.000 0.161 0.000 0.822 129 A HN 0.549 nan 8.150 nan 0.000 0.444 130 Y N 0.672 121.050 120.300 0.131 0.000 2.181 130 Y HA -0.056 5.405 4.550 1.518 0.000 0.288 130 Y C 2.615 178.546 175.900 0.052 0.000 1.146 130 Y CA 1.187 59.341 58.100 0.090 0.000 1.164 130 Y CB -0.854 37.699 38.460 0.155 0.000 0.982 130 Y HN 0.265 nan 8.280 nan 0.000 0.515 131 G N -0.064 108.846 108.800 0.184 0.000 2.476 131 G HA2 -0.298 4.573 3.960 1.518 0.000 0.218 131 G HA3 -0.298 4.573 3.960 1.518 0.000 0.218 131 G C 1.774 176.654 174.900 -0.034 0.000 1.164 131 G CA 1.149 46.287 45.100 0.064 0.000 0.768 131 G HN 0.344 nan 8.290 nan 0.000 0.560 132 K N -0.058 120.338 120.400 -0.007 0.000 2.032 132 K HA -0.109 5.121 4.320 1.518 0.000 0.209 132 K C 2.739 179.280 176.600 -0.097 0.000 1.048 132 K CA 1.356 57.620 56.287 -0.038 0.000 0.927 132 K CB -0.248 32.251 32.500 -0.002 0.000 0.712 132 K HN 0.366 nan 8.250 nan 0.000 0.441 133 Q N 0.711 120.433 119.800 -0.130 0.000 2.061 133 Q HA -0.158 5.093 4.340 1.518 0.000 0.204 133 Q C 2.304 178.122 176.000 -0.303 0.000 0.984 133 Q CA 1.367 57.053 55.803 -0.197 0.000 0.846 133 Q CB -0.221 28.373 28.738 -0.239 0.000 0.902 133 Q HN 0.341 nan 8.270 nan 0.000 0.421 134 L N -0.043 120.937 121.223 -0.406 0.000 2.012 134 L HA -0.205 5.045 4.340 1.518 0.000 0.210 134 L C 2.507 179.161 176.870 -0.361 0.000 1.073 134 L CA 1.181 55.723 54.840 -0.497 0.000 0.748 134 L CB -0.748 41.020 42.059 -0.485 0.000 0.891 134 L HN 0.201 nan 8.230 nan 0.000 0.431 135 A N -0.676 122.002 122.820 -0.236 0.000 2.015 135 A HA -0.187 5.044 4.320 1.518 0.000 0.219 135 A C 2.543 180.030 177.584 -0.161 0.000 1.163 135 A CA 1.836 53.768 52.037 -0.175 0.000 0.646 135 A CB -0.444 18.489 19.000 -0.112 0.000 0.806 135 A HN 0.447 nan 8.150 nan 0.000 0.448 136 S N -0.820 114.784 115.700 -0.162 0.000 2.406 136 S HA 0.051 5.432 4.470 1.518 0.000 0.224 136 S C 1.800 176.308 174.600 -0.154 0.000 1.030 136 S CA 1.008 59.130 58.200 -0.130 0.000 0.958 136 S CB -0.329 62.811 63.200 -0.100 0.000 0.811 136 S HN 0.449 nan 8.310 nan 0.000 0.489 137 L N 0.526 121.617 121.223 -0.221 0.000 2.249 137 L HA 0.385 5.636 4.340 1.518 0.000 0.207 137 L C 0.463 177.184 176.870 -0.248 0.000 1.090 137 L CA 0.272 54.974 54.840 -0.230 0.000 0.802 137 L CB -0.099 41.782 42.059 -0.296 0.000 0.947 137 L HN 0.246 nan 8.230 nan 0.000 0.453 138 L N -0.966 120.054 121.223 -0.338 0.000 2.332 138 L HA 0.457 5.708 4.340 1.518 0.000 0.269 138 L C -2.302 174.417 176.870 -0.252 0.000 1.016 138 L CA -2.232 52.396 54.840 -0.354 0.000 0.809 138 L CB 0.536 42.234 42.059 -0.601 0.000 1.280 138 L HN -0.290 nan 8.230 nan 0.000 0.447 139 P HA 0.170 nan 4.420 nan 0.000 0.268 139 P C -0.990 176.224 177.300 -0.143 0.000 1.204 139 P CA 0.127 63.143 63.100 -0.141 0.000 0.768 139 P CB 0.429 32.062 31.700 -0.113 0.000 0.842 140 L N 2.727 123.887 121.223 -0.106 0.000 2.334 140 L HA 0.653 5.903 4.340 1.518 0.000 0.275 140 L C 0.407 177.241 176.870 -0.060 0.000 1.036 140 L CA -0.827 53.961 54.840 -0.087 0.000 0.807 140 L CB 1.330 43.344 42.059 -0.076 0.000 1.231 140 L HN 0.213 nan 8.230 nan 0.000 0.438 141 K N 1.180 121.552 120.400 -0.046 0.000 2.581 141 K HA 0.340 5.571 4.320 1.518 0.000 0.249 141 K C -0.957 175.632 176.600 -0.018 0.000 0.966 141 K CA -0.386 55.884 56.287 -0.028 0.000 0.811 141 K CB 1.863 34.350 32.500 -0.022 0.000 1.223 141 K HN 0.507 nan 8.250 nan 0.000 0.438 142 S N 1.626 117.317 115.700 -0.014 0.000 2.552 142 S HA 0.095 5.476 4.470 1.518 0.000 0.289 142 S C -0.221 174.377 174.600 -0.002 0.000 1.304 142 S CA -0.432 57.763 58.200 -0.009 0.000 1.063 142 S CB 0.358 63.553 63.200 -0.007 0.000 0.848 142 S HN 0.333 nan 8.310 nan 0.000 0.499 143 V N 3.179 123.093 119.914 -0.000 0.000 2.385 143 V HA 0.544 5.574 4.120 1.518 0.000 0.269 143 V C 1.049 177.146 176.094 0.006 0.000 1.043 143 V CA 0.390 62.693 62.300 0.005 0.000 0.906 143 V CB 0.196 32.023 31.823 0.006 0.000 0.995 143 V HN 1.218 nan 8.190 nan 0.000 0.467 144 G N 4.608 113.414 108.800 0.010 0.000 2.212 144 G HA2 -0.218 4.652 3.960 1.518 0.000 0.255 144 G HA3 -0.218 4.652 3.960 1.518 0.000 0.255 144 G C 0.410 175.314 174.900 0.007 0.000 1.062 144 G CA 0.727 45.834 45.100 0.010 0.000 0.815 144 G HN 1.336 nan 8.290 nan 0.000 0.497 145 E N -3.795 116.408 120.200 0.006 0.000 3.502 145 E HA -0.372 4.888 4.350 1.518 0.000 0.283 145 E C 1.627 178.228 176.600 0.001 0.000 0.748 145 E CA 3.297 59.699 56.400 0.003 0.000 0.920 145 E CB -1.787 27.916 29.700 0.004 0.000 1.475 145 E HN 1.883 nan 8.360 nan 0.000 0.459 146 A N 0.940 123.761 122.820 0.002 0.000 1.988 146 A HA 0.548 5.778 4.320 1.518 0.000 0.201 146 A C 1.640 179.223 177.584 -0.001 0.000 1.410 146 A CA 0.438 52.475 52.037 0.000 0.000 0.832 146 A CB -0.294 18.707 19.000 0.002 0.000 0.981 146 A HN 0.505 nan 8.150 nan 0.000 0.492 147 G N 1.158 109.958 108.800 0.000 0.000 2.771 147 G HA2 0.374 5.244 3.960 1.518 0.000 0.242 147 G HA3 0.374 5.244 3.960 1.518 0.000 0.242 147 G C -2.071 172.827 174.900 -0.003 0.000 1.233 147 G CA -0.349 44.751 45.100 -0.001 0.000 0.858 147 G HN 0.290 nan 8.290 nan 0.000 0.591 148 P HA 0.004 nan 4.420 nan 0.000 0.272 148 P C -0.527 176.767 177.300 -0.010 0.000 1.225 148 P CA 0.326 63.422 63.100 -0.006 0.000 0.800 148 P CB 0.468 32.165 31.700 -0.004 0.000 0.894 149 K N 0.281 120.672 120.400 -0.015 0.000 2.234 149 K HA 0.416 5.646 4.320 1.518 0.000 0.277 149 K C -0.148 176.436 176.600 -0.027 0.000 1.038 149 K CA -0.743 55.531 56.287 -0.023 0.000 0.888 149 K CB 1.083 33.565 32.500 -0.031 0.000 1.091 149 K HN 0.284 nan 8.250 nan 0.000 0.467 150 V N 1.802 121.700 119.914 -0.026 0.000 2.815 150 V HA 0.674 5.704 4.120 1.518 0.000 0.314 150 V C -2.663 173.396 176.094 -0.058 0.000 1.064 150 V CA -2.703 59.580 62.300 -0.028 0.000 0.952 150 V CB 1.853 33.677 31.823 0.002 0.000 1.020 150 V HN 0.584 nan 8.190 nan 0.000 0.439 151 P HA 0.280 nan 4.420 nan 0.000 0.278 151 P C -0.776 176.421 177.300 -0.171 0.000 1.238 151 P CA -0.111 62.868 63.100 -0.201 0.000 0.794 151 P CB 1.451 32.946 31.700 -0.341 0.000 0.955 152 V N 4.340 124.127 119.914 -0.211 0.000 2.347 152 V HA 0.267 5.297 4.120 1.518 0.000 0.280 152 V C 0.267 176.244 176.094 -0.195 0.000 1.021 152 V CA -0.324 61.909 62.300 -0.112 0.000 0.847 152 V CB -0.137 31.645 31.823 -0.069 0.000 0.990 152 V HN 0.375 nan 8.190 nan 0.000 0.444 153 F N 2.393 122.285 119.950 -0.097 0.000 2.371 153 F HA 0.330 5.769 4.527 1.521 0.000 0.329 153 F C 1.548 177.318 175.800 -0.050 0.000 1.107 153 F CA -0.145 57.796 58.000 -0.099 0.000 1.137 153 F CB 1.066 40.019 39.000 -0.079 0.000 1.214 153 F HN 0.510 nan 8.300 nan 0.000 0.536 154 D N 0.620 121.113 120.400 0.155 0.000 2.183 154 D HA 0.035 5.586 4.640 1.518 0.000 0.205 154 D C -0.181 176.180 176.300 0.101 0.000 0.962 154 D CA 1.315 55.372 54.000 0.095 0.000 0.849 154 D CB 0.528 41.367 40.800 0.064 0.000 0.978 154 D HN 0.040 nan 8.370 nan 0.000 0.488 155 V N 1.045 121.039 119.914 0.132 0.000 2.808 155 V HA 0.332 5.363 4.120 1.518 0.000 0.308 155 V C -0.405 175.702 176.094 0.022 0.000 1.099 155 V CA -0.854 61.485 62.300 0.065 0.000 0.920 155 V CB 2.891 34.733 31.823 0.032 0.000 1.014 155 V HN -0.281 nan 8.190 nan 0.000 0.425 156 V N 5.257 125.149 119.914 -0.038 0.000 2.483 156 V HA 0.484 5.515 4.120 1.518 0.000 0.297 156 V C -0.296 175.761 176.094 -0.062 0.000 1.027 156 V CA -0.477 61.751 62.300 -0.119 0.000 0.855 156 V CB 1.789 33.516 31.823 -0.160 0.000 0.995 156 V HN 0.674 nan 8.190 nan 0.000 0.424 157 L N 5.963 127.172 121.223 -0.024 0.000 2.326 157 L HA 0.613 5.864 4.340 1.518 0.000 0.278 157 L C -0.530 176.327 176.870 -0.021 0.000 1.092 157 L CA -0.230 54.614 54.840 0.006 0.000 0.810 157 L CB 1.152 43.277 42.059 0.110 0.000 1.153 157 L HN 0.422 nan 8.230 nan 0.000 0.439 158 L N 1.653 122.837 121.223 -0.065 0.000 2.371 158 L HA 0.745 5.996 4.340 1.518 0.000 0.262 158 L C 0.255 177.065 176.870 -0.101 0.000 1.006 158 L CA -0.560 54.228 54.840 -0.087 0.000 0.818 158 L CB 2.260 44.238 42.059 -0.135 0.000 1.354 158 L HN 0.654 nan 8.230 nan 0.000 0.415 159 G N 0.898 109.631 108.800 -0.112 0.000 2.820 159 G HA2 0.770 5.640 3.960 1.518 0.000 0.291 159 G HA3 0.770 5.640 3.960 1.518 0.000 0.291 159 G C -1.706 173.063 174.900 -0.218 0.000 1.323 159 G CA -0.417 44.602 45.100 -0.134 0.000 1.055 159 G HN 0.196 nan 8.290 nan 0.000 0.520 160 L N -0.474 120.603 121.223 -0.243 0.000 2.445 160 L HA 0.728 5.978 4.340 1.518 0.000 0.262 160 L C 0.549 177.216 176.870 -0.337 0.000 0.974 160 L CA -0.591 54.048 54.840 -0.334 0.000 0.822 160 L CB 1.619 43.545 42.059 -0.222 0.000 1.339 160 L HN 0.839 nan 8.230 nan 0.000 0.409 161 G N -0.157 108.373 108.800 -0.452 0.000 2.509 161 G HA2 0.480 5.350 3.960 1.518 0.000 0.328 161 G HA3 0.480 5.350 3.960 1.518 0.000 0.328 161 G C 0.525 175.399 174.900 -0.042 0.000 1.194 161 G CA 0.225 45.241 45.100 -0.141 0.000 0.967 161 G HN 0.668 nan 8.290 nan 0.000 0.488 162 S N -0.950 114.811 115.700 0.102 0.000 2.555 162 S HA -0.084 5.297 4.470 1.518 0.000 0.230 162 S C 1.168 176.045 174.600 0.461 0.000 0.978 162 S CA 1.291 59.617 58.200 0.210 0.000 0.934 162 S CB -0.010 63.329 63.200 0.232 0.000 0.766 162 S HN 0.626 nan 8.310 nan 0.000 0.533 163 D N 0.312 120.944 120.400 0.386 0.000 2.339 163 D HA 0.228 5.778 4.640 1.518 0.000 0.217 163 D C 1.361 177.947 176.300 0.476 0.000 1.050 163 D CA 0.477 54.771 54.000 0.489 0.000 0.856 163 D CB -0.675 40.355 40.800 0.383 0.000 0.922 163 D HN 0.508 nan 8.370 nan 0.000 0.518 164 G N 1.123 109.995 108.800 0.119 0.000 2.148 164 G HA2 -0.295 4.575 3.960 1.518 0.000 0.254 164 G HA3 -0.295 4.575 3.960 1.518 0.000 0.254 164 G C 0.295 175.149 174.900 -0.076 0.000 0.981 164 G CA 0.433 45.397 45.100 -0.228 0.000 0.670 164 G HN 0.838 nan 8.290 nan 0.000 0.528 165 H N -0.475 118.540 119.070 -0.093 0.000 2.509 165 H HA 0.787 6.250 4.556 1.512 0.000 0.359 165 H C -0.392 174.813 175.328 -0.204 0.000 1.253 165 H CA 0.536 56.477 56.048 -0.179 0.000 1.373 165 H CB 1.905 31.397 29.762 -0.449 0.000 1.555 165 H HN 0.209 nan 8.280 nan 0.000 0.586 166 T N -0.317 114.087 114.554 -0.250 0.000 2.883 166 T HA 0.526 5.787 4.350 1.518 0.000 0.301 166 T C -0.022 174.632 174.700 -0.076 0.000 1.158 166 T CA 0.744 62.684 62.100 -0.268 0.000 1.007 166 T CB 0.928 69.707 68.868 -0.148 0.000 1.186 166 T HN 1.190 nan 8.240 nan 0.000 0.499 167 A N 2.345 125.126 122.820 -0.064 0.000 5.481 167 A HA -0.170 5.061 4.320 1.518 0.000 0.318 167 A C 1.109 178.702 177.584 0.014 0.000 1.837 167 A CA 1.537 53.580 52.037 0.010 0.000 0.717 167 A CB -1.947 17.079 19.000 0.044 0.000 1.349 167 A HN 1.222 nan 8.150 nan 0.000 0.388 168 S N 0.021 115.719 115.700 -0.002 0.000 2.526 168 S HA 0.496 5.877 4.470 1.518 0.000 0.245 168 S C -0.101 174.461 174.600 -0.064 0.000 1.103 168 S CA 0.128 58.299 58.200 -0.049 0.000 1.095 168 S CB -0.517 62.781 63.200 0.162 0.000 0.826 168 S HN 0.464 nan 8.310 nan 0.000 0.468 169 I N 2.298 122.790 120.570 -0.129 0.000 2.282 169 I HA 0.329 5.409 4.170 1.518 0.000 0.290 169 I C -0.598 175.482 176.117 -0.062 0.000 1.090 169 I CA -0.266 61.027 61.300 -0.013 0.000 1.231 169 I CB -0.007 38.006 38.000 0.022 0.000 1.434 169 I HN 0.119 nan 8.210 nan 0.000 0.487 170 F N 6.497 126.472 119.950 0.041 0.000 2.377 170 F HA 0.452 5.885 4.527 1.510 0.000 0.328 170 F C -1.845 173.991 175.800 0.060 0.000 1.094 170 F CA -2.563 55.449 58.000 0.019 0.000 1.093 170 F CB 0.272 39.207 39.000 -0.108 0.000 1.214 170 F HN 0.230 nan 8.300 nan 0.000 0.518 171 P HA 0.060 nan 4.420 nan 0.000 0.264 171 P C 0.698 178.088 177.300 0.151 0.000 1.179 171 P CA 1.175 64.394 63.100 0.198 0.000 0.763 171 P CB 0.386 32.207 31.700 0.202 0.000 0.806 172 G N 1.671 110.540 108.800 0.116 0.000 2.270 172 G HA2 -0.310 4.560 3.960 1.518 0.000 0.268 172 G HA3 -0.310 4.560 3.960 1.518 0.000 0.268 172 G C 0.568 175.521 174.900 0.089 0.000 0.982 172 G CA 0.645 45.798 45.100 0.087 0.000 0.628 172 G HN 0.873 nan 8.290 nan 0.000 0.544 173 S N -0.547 115.222 115.700 0.115 0.000 2.580 173 S HA 0.341 5.722 4.470 1.518 0.000 0.261 173 S C 1.268 175.924 174.600 0.092 0.000 1.366 173 S CA 1.122 59.394 58.200 0.120 0.000 0.996 173 S CB 1.240 64.537 63.200 0.162 0.000 0.902 173 S HN 0.577 nan 8.310 nan 0.000 0.566 174 Q N 1.282 121.142 119.800 0.100 0.000 2.123 174 Q HA 0.176 5.426 4.340 1.518 0.000 0.196 174 Q C 2.285 178.317 176.000 0.053 0.000 0.958 174 Q CA 1.917 57.764 55.803 0.073 0.000 0.841 174 Q CB -1.282 27.505 28.738 0.083 0.000 0.915 174 Q HN 0.915 nan 8.270 nan 0.000 0.455 175 A N 1.184 124.047 122.820 0.072 0.000 1.903 175 A HA -0.325 4.906 4.320 1.518 0.000 0.219 175 A C 2.031 179.598 177.584 -0.029 0.000 1.191 175 A CA 2.174 54.234 52.037 0.038 0.000 0.638 175 A CB -1.065 17.978 19.000 0.072 0.000 0.823 175 A HN 0.683 nan 8.150 nan 0.000 0.451 176 E N -0.297 119.896 120.200 -0.011 0.000 2.219 176 E HA -0.230 5.031 4.350 1.518 0.000 0.198 176 E C 1.711 178.263 176.600 -0.080 0.000 0.998 176 E CA 1.521 57.886 56.400 -0.057 0.000 0.818 176 E CB -0.111 29.606 29.700 0.029 0.000 0.741 176 E HN 0.628 nan 8.360 nan 0.000 0.477 177 K N 0.197 120.577 120.400 -0.034 0.000 2.400 177 K HA 0.030 5.260 4.320 1.518 0.000 0.194 177 K C 0.026 176.599 176.600 -0.045 0.000 1.033 177 K CA 0.162 56.433 56.287 -0.028 0.000 1.021 177 K CB 0.319 32.821 32.500 0.003 0.000 0.808 177 K HN 0.107 nan 8.250 nan 0.000 0.505 178 E N 1.460 121.623 120.200 -0.060 0.000 1.852 178 E HA -0.022 5.239 4.350 1.518 0.000 0.276 178 E C 0.458 177.003 176.600 -0.092 0.000 1.163 178 E CA 0.027 56.394 56.400 -0.056 0.000 1.117 178 E CB 0.343 30.026 29.700 -0.028 0.000 1.124 178 E HN 0.198 nan 8.360 nan 0.000 0.458 179 T N -2.269 112.241 114.554 -0.074 0.000 2.975 179 T HA -0.057 5.204 4.350 1.518 0.000 0.257 179 T C 1.167 175.847 174.700 -0.033 0.000 1.003 179 T CA -0.070 61.985 62.100 -0.076 0.000 0.932 179 T CB 0.149 68.975 68.868 -0.069 0.000 1.087 179 T HN 0.260 nan 8.240 nan 0.000 0.512 180 D N 1.497 121.884 120.400 -0.021 0.000 2.347 180 D HA 0.240 5.791 4.640 1.518 0.000 0.213 180 D C 1.788 178.085 176.300 -0.005 0.000 0.985 180 D CA 0.911 54.906 54.000 -0.008 0.000 0.879 180 D CB -0.585 40.212 40.800 -0.004 0.000 0.919 180 D HN 0.596 nan 8.370 nan 0.000 0.526 181 G N 0.515 109.310 108.800 -0.007 0.000 2.213 181 G HA2 -0.317 4.553 3.960 1.518 0.000 0.226 181 G HA3 -0.317 4.553 3.960 1.518 0.000 0.226 181 G C 1.158 176.058 174.900 0.001 0.000 0.992 181 G CA 0.269 45.368 45.100 -0.001 0.000 0.632 181 G HN 0.390 nan 8.290 nan 0.000 0.511 182 K N -0.341 120.060 120.400 0.001 0.000 2.209 182 K HA 0.191 5.422 4.320 1.518 0.000 0.204 182 K C 0.632 177.237 176.600 0.009 0.000 1.048 182 K CA 1.297 57.586 56.287 0.003 0.000 0.940 182 K CB 0.233 32.734 32.500 0.003 0.000 0.729 182 K HN 0.326 nan 8.250 nan 0.000 0.451 183 V N 1.278 121.199 119.914 0.012 0.000 2.444 183 V HA 0.053 5.083 4.120 1.518 0.000 0.294 183 V C 0.925 177.039 176.094 0.033 0.000 1.022 183 V CA -0.338 61.977 62.300 0.025 0.000 0.850 183 V CB 1.824 33.663 31.823 0.026 0.000 0.992 183 V HN -0.151 nan 8.190 nan 0.000 0.426 184 V N 5.037 124.982 119.914 0.051 0.000 2.500 184 V HA 0.087 5.118 4.120 1.518 0.000 0.243 184 V C 0.495 176.662 176.094 0.121 0.000 1.039 184 V CA 0.946 63.289 62.300 0.072 0.000 1.053 184 V CB 0.601 32.457 31.823 0.055 0.000 0.695 184 V HN 0.596 nan 8.190 nan 0.000 0.463 185 V N -0.261 119.741 119.914 0.147 0.000 2.540 185 V HA 0.584 5.615 4.120 1.518 0.000 0.302 185 V C -0.111 176.067 176.094 0.139 0.000 1.035 185 V CA -0.092 62.329 62.300 0.203 0.000 0.873 185 V CB 1.636 33.662 31.823 0.339 0.000 0.992 185 V HN 0.287 nan 8.190 nan 0.000 0.428 186 S N 2.734 118.503 115.700 0.114 0.000 2.721 186 S HA 0.892 6.273 4.470 1.518 0.000 0.296 186 S C -0.506 174.155 174.600 0.102 0.000 1.093 186 S CA -0.004 58.252 58.200 0.092 0.000 0.959 186 S CB 1.960 65.203 63.200 0.071 0.000 1.301 186 S HN 1.189 nan 8.310 nan 0.000 0.550 187 V N -1.815 118.178 119.914 0.132 0.000 3.102 187 V HA 1.052 6.082 4.120 1.518 0.000 0.312 187 V C -0.255 176.021 176.094 0.304 0.000 1.135 187 V CA -0.094 62.331 62.300 0.208 0.000 1.022 187 V CB 1.088 33.028 31.823 0.196 0.000 1.056 187 V HN 1.253 nan 8.190 nan 0.000 0.436 188 G N 0.661 109.705 108.800 0.407 0.000 2.655 188 G HA2 0.558 5.428 3.960 1.518 0.000 0.296 188 G HA3 0.558 5.428 3.960 1.518 0.000 0.296 188 G C -2.227 172.639 174.900 -0.056 0.000 1.485 188 G CA -0.577 44.689 45.100 0.278 0.000 0.869 188 G HN 1.064 nan 8.290 nan 0.000 0.540 189 F N 3.129 122.703 119.950 -0.626 0.000 2.443 189 F HA 0.701 6.139 4.527 1.519 0.000 0.335 189 F C -1.696 173.512 175.800 -0.987 0.000 1.104 189 F CA -2.219 55.160 58.000 -1.035 0.000 1.013 189 F CB 2.274 40.427 39.000 -1.411 0.000 1.136 189 F HN 0.301 nan 8.300 nan 0.000 0.470 190 P HA 0.074 nan 4.420 nan 0.000 0.269 190 P C -0.724 175.976 177.300 -1.000 0.000 1.217 190 P CA -0.137 61.801 63.100 -1.937 0.000 0.783 190 P CB 0.751 31.668 31.700 -1.305 0.000 0.898 191 S N 0.046 115.295 115.700 -0.753 0.000 2.640 191 S HA 0.063 5.444 4.470 1.518 0.000 0.262 191 S C 1.349 175.861 174.600 -0.148 0.000 1.232 191 S CA -0.385 57.680 58.200 -0.226 0.000 0.988 191 S CB 0.349 63.554 63.200 0.008 0.000 1.034 191 S HN 0.596 nan 8.310 nan 0.000 0.569 192 E N 0.391 120.561 120.200 -0.050 0.000 2.058 192 E HA -0.195 5.066 4.350 1.518 0.000 0.194 192 E C 1.879 178.467 176.600 -0.020 0.000 0.997 192 E CA 1.841 58.224 56.400 -0.029 0.000 0.801 192 E CB -0.539 29.158 29.700 -0.006 0.000 0.746 192 E HN 0.909 nan 8.360 nan 0.000 0.450 193 T N -1.422 113.140 114.554 0.014 0.000 3.160 193 T HA 0.066 5.327 4.350 1.518 0.000 0.257 193 T C 0.833 175.555 174.700 0.037 0.000 1.147 193 T CA 0.041 62.163 62.100 0.037 0.000 1.064 193 T CB 0.072 68.985 68.868 0.075 0.000 0.949 193 T HN -0.071 nan 8.240 nan 0.000 0.526 194 M N 1.376 120.974 119.600 -0.003 0.000 2.364 194 M HA 0.596 5.987 4.480 1.518 0.000 0.334 194 M C -0.501 175.733 176.300 -0.109 0.000 1.107 194 M CA -0.484 54.811 55.300 -0.008 0.000 0.988 194 M CB 2.135 34.788 32.600 0.088 0.000 1.673 194 M HN 0.046 nan 8.290 nan 0.000 0.441 195 K N 1.842 122.205 120.400 -0.063 0.000 2.433 195 K HA 0.719 5.950 4.320 1.518 0.000 0.252 195 K C -2.409 174.149 176.600 -0.070 0.000 1.015 195 K CA -1.412 54.815 56.287 -0.099 0.000 0.860 195 K CB 1.371 33.838 32.500 -0.055 0.000 1.359 195 K HN 0.446 nan 8.250 nan 0.000 0.452 196 P HA 0.150 nan 4.420 nan 0.000 0.274 196 P C -1.055 176.102 177.300 -0.239 0.000 1.231 196 P CA -0.488 62.543 63.100 -0.115 0.000 0.790 196 P CB 0.537 32.195 31.700 -0.070 0.000 0.951 197 K N 1.863 122.136 120.400 -0.212 0.000 2.083 197 K HA 0.276 5.506 4.320 1.518 0.000 0.246 197 K C 0.110 176.556 176.600 -0.257 0.000 1.160 197 K CA -0.166 55.929 56.287 -0.320 0.000 1.060 197 K CB -0.948 31.534 32.500 -0.030 0.000 1.417 197 K HN 0.385 nan 8.250 nan 0.000 0.329 198 V N -2.117 117.503 119.914 -0.491 0.000 3.087 198 V HA 0.524 5.555 4.120 1.518 0.000 0.306 198 V C -0.591 175.301 176.094 -0.337 0.000 1.187 198 V CA -1.631 60.567 62.300 -0.169 0.000 0.999 198 V CB 1.253 33.053 31.823 -0.038 0.000 1.049 198 V HN 0.435 nan 8.190 nan 0.000 0.431 199 W N 2.192 123.529 121.300 0.062 0.000 2.170 199 W HA 0.583 6.157 4.660 1.524 0.000 0.342 199 W C 0.740 177.234 176.519 -0.040 0.000 1.294 199 W CA 0.201 57.599 57.345 0.087 0.000 1.246 199 W CB 0.625 30.169 29.460 0.140 0.000 1.156 199 W HN 0.548 nan 8.180 nan 0.000 0.572 200 R N 1.820 122.451 120.500 0.218 0.000 2.888 200 R HA 0.686 5.937 4.340 1.518 0.000 0.266 200 R C -0.883 175.459 176.300 0.070 0.000 1.020 200 R CA -1.202 54.944 56.100 0.077 0.000 0.963 200 R CB 0.572 30.910 30.300 0.063 0.000 1.197 200 R HN 0.365 nan 8.270 nan 0.000 0.481 201 V N -2.473 117.361 119.914 -0.134 0.000 2.769 201 V HA 0.880 5.910 4.120 1.518 0.000 0.312 201 V C -0.243 175.733 176.094 -0.197 0.000 1.061 201 V CA -0.583 61.586 62.300 -0.218 0.000 0.931 201 V CB 1.971 33.467 31.823 -0.545 0.000 1.010 201 V HN 0.861 nan 8.190 nan 0.000 0.433 202 T N 3.297 117.842 114.554 -0.014 0.000 2.942 202 T HA 0.475 5.736 4.350 1.518 0.000 0.327 202 T C -0.775 174.015 174.700 0.150 0.000 1.360 202 T CA -0.651 61.494 62.100 0.074 0.000 1.055 202 T CB 1.413 70.320 68.868 0.065 0.000 1.261 202 T HN 0.886 nan 8.240 nan 0.000 0.485 203 L N 4.212 125.544 121.223 0.182 0.000 2.578 203 L HA 0.209 5.459 4.340 1.518 0.000 0.279 203 L C 1.446 178.362 176.870 0.077 0.000 1.227 203 L CA -0.099 54.834 54.840 0.154 0.000 0.900 203 L CB 0.484 42.596 42.059 0.087 0.000 1.144 203 L HN 0.906 nan 8.230 nan 0.000 0.496 204 S N 3.440 119.174 115.700 0.055 0.000 2.624 204 S HA 0.242 5.622 4.470 1.518 0.000 0.263 204 S C -1.836 172.695 174.600 -0.115 0.000 1.287 204 S CA -1.192 56.990 58.200 -0.030 0.000 0.990 204 S CB 1.027 64.215 63.200 -0.019 0.000 0.950 204 S HN 0.415 nan 8.310 nan 0.000 0.561 205 P HA 0.004 nan 4.420 nan 0.000 0.217 205 P C 1.573 178.753 177.300 -0.201 0.000 1.150 205 P CA 1.802 64.520 63.100 -0.637 0.000 0.832 205 P CB -0.299 30.695 31.700 -1.178 0.000 0.787 206 A N -0.846 121.899 122.820 -0.125 0.000 1.908 206 A HA -0.198 5.033 4.320 1.518 0.000 0.218 206 A C 2.240 179.840 177.584 0.027 0.000 1.181 206 A CA 2.471 54.492 52.037 -0.027 0.000 0.627 206 A CB -1.898 17.089 19.000 -0.022 0.000 0.818 206 A HN 0.152 nan 8.150 nan 0.000 0.445 207 T N 0.423 115.000 114.554 0.039 0.000 2.708 207 T HA -0.096 5.164 4.350 1.518 0.000 0.266 207 T C 1.807 176.578 174.700 0.119 0.000 1.037 207 T CA 1.529 63.686 62.100 0.095 0.000 1.146 207 T CB -0.443 68.507 68.868 0.136 0.000 0.865 207 T HN 0.436 nan 8.240 nan 0.000 0.435 208 I N 0.998 121.631 120.570 0.106 0.000 2.208 208 I HA -0.191 4.890 4.170 1.518 0.000 0.245 208 I C 2.340 178.544 176.117 0.145 0.000 1.097 208 I CA 1.423 62.801 61.300 0.129 0.000 1.363 208 I CB -0.437 37.693 38.000 0.218 0.000 1.051 208 I HN 0.272 nan 8.210 nan 0.000 0.413 209 M N -0.356 119.340 119.600 0.160 0.000 2.630 209 M HA -0.129 5.261 4.480 1.518 0.000 0.254 209 M C 1.671 178.026 176.300 0.093 0.000 1.092 209 M CA 0.971 56.353 55.300 0.136 0.000 1.087 209 M CB -0.114 32.572 32.600 0.144 0.000 1.453 209 M HN 0.229 nan 8.290 nan 0.000 0.509 210 Q N -0.102 119.751 119.800 0.088 0.000 2.396 210 Q HA 0.303 5.554 4.340 1.518 0.000 0.209 210 Q C 0.564 176.613 176.000 0.081 0.000 0.906 210 Q CA 0.154 55.999 55.803 0.070 0.000 0.927 210 Q CB 0.074 28.847 28.738 0.058 0.000 1.069 210 Q HN 0.432 nan 8.270 nan 0.000 0.523 211 A N 1.179 124.064 122.820 0.108 0.000 2.520 211 A HA -0.010 5.221 4.320 1.518 0.000 0.235 211 A C 1.067 178.700 177.584 0.081 0.000 1.065 211 A CA 0.088 52.198 52.037 0.122 0.000 0.764 211 A CB 0.306 19.374 19.000 0.113 0.000 1.002 211 A HN 0.226 nan 8.150 nan 0.000 0.502 212 R N 0.788 121.333 120.500 0.075 0.000 2.115 212 R HA -0.023 5.227 4.340 1.518 0.000 0.226 212 R C -0.303 176.025 176.300 0.046 0.000 1.100 212 R CA 1.036 57.168 56.100 0.053 0.000 0.980 212 R CB -0.056 30.271 30.300 0.045 0.000 0.875 212 R HN 0.784 nan 8.270 nan 0.000 0.445 213 N N -0.012 118.715 118.700 0.045 0.000 2.369 213 N HA 0.226 5.877 4.740 1.518 0.000 0.287 213 N C -1.582 173.931 175.510 0.005 0.000 1.067 213 N CA -0.351 52.713 53.050 0.023 0.000 0.888 213 N CB 3.216 41.714 38.487 0.018 0.000 1.616 213 N HN -0.234 nan 8.380 nan 0.000 0.482 214 V N 2.808 122.709 119.914 -0.022 0.000 2.487 214 V HA 0.574 5.604 4.120 1.518 0.000 0.298 214 V C -0.210 175.812 176.094 -0.120 0.000 1.028 214 V CA -0.570 61.690 62.300 -0.066 0.000 0.860 214 V CB 1.802 33.584 31.823 -0.068 0.000 0.991 214 V HN 0.543 nan 8.190 nan 0.000 0.427 215 I N 4.970 125.462 120.570 -0.129 0.000 2.439 215 I HA 0.474 5.555 4.170 1.518 0.000 0.285 215 I C -0.697 175.302 176.117 -0.196 0.000 1.021 215 I CA -0.792 60.416 61.300 -0.153 0.000 1.091 215 I CB 2.100 40.056 38.000 -0.073 0.000 1.242 215 I HN 0.283 nan 8.210 nan 0.000 0.439 216 V N 6.843 126.562 119.914 -0.325 0.000 2.370 216 V HA 0.433 5.464 4.120 1.518 0.000 0.279 216 V C 0.029 176.027 176.094 -0.159 0.000 1.029 216 V CA -0.568 61.544 62.300 -0.314 0.000 0.870 216 V CB 1.535 32.995 31.823 -0.606 0.000 0.984 216 V HN 0.446 nan 8.190 nan 0.000 0.451 217 L N 4.543 125.709 121.223 -0.095 0.000 2.313 217 L HA 0.911 6.162 4.340 1.518 0.000 0.283 217 L C -0.000 176.849 176.870 -0.035 0.000 1.013 217 L CA -0.339 54.474 54.840 -0.044 0.000 0.816 217 L CB 1.514 43.537 42.059 -0.060 0.000 1.236 217 L HN 0.791 nan 8.230 nan 0.000 0.419 218 A N 2.160 124.983 122.820 0.005 0.000 2.517 218 A HA 0.772 6.003 4.320 1.518 0.000 0.297 218 A C -0.341 177.248 177.584 0.009 0.000 1.050 218 A CA -0.431 51.601 52.037 -0.008 0.000 0.694 218 A CB 2.041 21.035 19.000 -0.010 0.000 1.277 218 A HN 0.703 nan 8.150 nan 0.000 0.400 219 T N -1.088 113.463 114.554 -0.005 0.000 2.916 219 T HA 0.942 6.203 4.350 1.518 0.000 0.292 219 T C 0.203 174.903 174.700 -0.000 0.000 1.064 219 T CA -0.337 61.766 62.100 0.005 0.000 1.011 219 T CB 1.542 70.413 68.868 0.006 0.000 1.152 219 T HN 2.674 nan 8.240 nan 0.000 0.510 220 G N -0.490 108.314 108.800 0.007 0.000 3.067 220 G HA2 0.415 5.286 3.960 1.518 0.000 0.686 220 G HA3 0.415 5.286 3.960 1.518 0.000 0.686 220 G C 0.581 175.492 174.900 0.019 0.000 1.119 220 G CA -0.302 44.806 45.100 0.014 0.000 0.790 220 G HN 1.489 nan 8.290 nan 0.000 0.605 221 A N 1.272 124.110 122.820 0.030 0.000 2.019 221 A HA 0.047 5.278 4.320 1.518 0.000 0.219 221 A C 2.159 179.786 177.584 0.072 0.000 1.164 221 A CA 2.151 54.213 52.037 0.041 0.000 0.644 221 A CB -0.190 18.833 19.000 0.039 0.000 0.805 221 A HN 1.400 nan 8.150 nan 0.000 0.449 222 E N 0.598 120.845 120.200 0.078 0.000 2.418 222 E HA -0.127 5.134 4.350 1.518 0.000 0.197 222 E C 0.985 177.676 176.600 0.151 0.000 1.026 222 E CA 1.078 57.558 56.400 0.133 0.000 0.862 222 E CB -0.218 29.551 29.700 0.115 0.000 0.799 222 E HN 0.619 nan 8.360 nan 0.000 0.518 223 K N 0.589 121.010 120.400 0.035 0.000 2.373 223 K HA 0.124 5.355 4.320 1.518 0.000 0.202 223 K C 1.816 178.327 176.600 -0.148 0.000 1.025 223 K CA -0.109 56.114 56.287 -0.107 0.000 1.115 223 K CB 0.466 32.904 32.500 -0.103 0.000 0.858 223 K HN -0.015 nan 8.250 nan 0.000 0.525 224 K N 1.582 121.971 120.400 -0.019 0.000 2.097 224 K HA -0.133 5.098 4.320 1.518 0.000 0.205 224 K C 1.879 178.486 176.600 0.011 0.000 1.050 224 K CA 1.207 57.489 56.287 -0.009 0.000 0.938 224 K CB -0.060 32.462 32.500 0.037 0.000 0.718 224 K HN 0.385 nan 8.250 nan 0.000 0.442 225 W N 1.210 122.510 121.300 -0.001 0.000 2.342 225 W HA -0.193 4.478 4.660 0.018 0.000 0.297 225 W C 1.293 177.812 176.519 -0.001 0.000 1.213 225 W CA 0.786 58.132 57.345 0.002 0.000 1.251 225 W CB -0.954 28.512 29.460 0.010 0.000 1.136 225 W HN -0.138 nan 8.180 nan 0.000 0.526 226 V N 2.190 121.614 119.914 -0.817 0.000 2.237 226 V HA -0.344 4.687 4.120 1.518 0.000 0.245 226 V C 2.709 178.582 176.094 -0.367 0.000 1.046 226 V CA 2.500 64.274 62.300 -0.877 0.000 1.007 226 V CB -1.509 29.786 31.823 -0.880 0.000 0.638 226 V HN 0.113 nan 8.190 nan 0.000 0.445 227 V N 0.234 119.995 119.914 -0.254 0.000 2.287 227 V HA -0.281 4.749 4.120 1.518 0.000 0.248 227 V C 2.353 178.342 176.094 -0.174 0.000 1.053 227 V CA 2.265 64.439 62.300 -0.211 0.000 1.027 227 V CB -0.856 30.844 31.823 -0.206 0.000 0.646 227 V HN 0.514 nan 8.190 nan 0.000 0.447 228 D N 0.892 121.234 120.400 -0.098 0.000 2.116 228 D HA -0.162 5.389 4.640 1.518 0.000 0.193 228 D C 2.183 178.480 176.300 -0.004 0.000 0.998 228 D CA 1.853 55.835 54.000 -0.031 0.000 0.836 228 D CB -0.657 40.171 40.800 0.047 0.000 0.951 228 D HN 0.492 nan 8.370 nan 0.000 0.449 229 G N -0.129 108.681 108.800 0.017 0.000 2.484 229 G HA2 -0.117 4.753 3.960 1.518 0.000 0.218 229 G HA3 -0.117 4.753 3.960 1.518 0.000 0.218 229 G C 1.721 176.625 174.900 0.007 0.000 1.130 229 G CA 0.173 45.308 45.100 0.058 0.000 0.784 229 G HN 0.285 nan 8.290 nan 0.000 0.543 230 I N 0.015 120.556 120.570 -0.048 0.000 2.400 230 I HA 0.045 5.126 4.170 1.518 0.000 0.248 230 I C 2.401 178.533 176.117 0.024 0.000 1.109 230 I CA 0.459 61.737 61.300 -0.037 0.000 1.425 230 I CB -0.117 37.870 38.000 -0.022 0.000 1.094 230 I HN 0.057 nan 8.210 nan 0.000 0.425 231 L N 1.047 122.264 121.223 -0.011 0.000 2.291 231 L HA 0.054 5.305 4.340 1.518 0.000 0.214 231 L C 1.531 178.426 176.870 0.042 0.000 1.120 231 L CA -0.233 54.621 54.840 0.023 0.000 0.799 231 L CB -0.689 41.309 42.059 -0.102 0.000 0.925 231 L HN 0.152 nan 8.230 nan 0.000 0.446 232 A N 0.605 123.445 122.820 0.033 0.000 2.555 232 A HA -0.093 5.138 4.320 1.518 0.000 0.233 232 A C 0.863 178.477 177.584 0.051 0.000 1.060 232 A CA 0.021 52.083 52.037 0.043 0.000 0.759 232 A CB 0.133 19.169 19.000 0.060 0.000 0.995 232 A HN 0.183 nan 8.150 nan 0.000 0.506 233 D N -0.224 120.202 120.400 0.043 0.000 2.097 233 D HA -0.022 5.529 4.640 1.518 0.000 0.195 233 D C 1.190 177.517 176.300 0.045 0.000 0.989 233 D CA 2.224 56.250 54.000 0.043 0.000 0.827 233 D CB -0.100 40.719 40.800 0.030 0.000 0.966 233 D HN 0.716 nan 8.370 nan 0.000 0.456 234 T N -1.290 113.292 114.554 0.047 0.000 2.829 234 T HA 0.675 5.935 4.350 1.518 0.000 0.280 234 T C -0.478 174.269 174.700 0.079 0.000 0.999 234 T CA -0.967 61.165 62.100 0.054 0.000 0.983 234 T CB 1.831 70.726 68.868 0.044 0.000 0.968 234 T HN 0.024 nan 8.240 nan 0.000 0.446 235 A N 3.365 126.233 122.820 0.080 0.000 2.440 235 A HA 0.392 5.623 4.320 1.518 0.000 0.251 235 A C 0.714 178.393 177.584 0.158 0.000 1.089 235 A CA -0.308 51.788 52.037 0.098 0.000 0.779 235 A CB -0.085 18.958 19.000 0.072 0.000 1.022 235 A HN 1.145 nan 8.150 nan 0.000 0.492 236 H N 1.459 120.561 119.070 0.054 0.000 2.162 236 H HA 0.283 5.749 4.556 1.517 0.000 0.228 236 H C -0.279 175.081 175.328 0.053 0.000 0.941 236 H CA 0.129 56.206 56.048 0.047 0.000 1.213 236 H CB 0.549 30.335 29.762 0.040 0.000 1.318 236 H HN 0.514 nan 8.280 nan 0.000 0.496 237 K N 1.784 122.029 120.400 -0.259 0.000 3.163 237 K HA 0.355 5.586 4.320 1.518 0.000 0.186 237 K C -0.672 175.943 176.600 0.026 0.000 1.111 237 K CA -0.234 55.907 56.287 -0.243 0.000 0.918 237 K CB 1.335 33.637 32.500 -0.331 0.000 1.059 237 K HN 0.329 nan 8.250 nan 0.000 0.558 238 A N 2.865 125.728 122.820 0.073 0.000 2.520 238 A HA 0.210 5.440 4.320 1.518 0.000 0.235 238 A C -1.721 176.004 177.584 0.235 0.000 1.065 238 A CA -0.401 51.726 52.037 0.151 0.000 0.764 238 A CB -0.422 18.637 19.000 0.097 0.000 1.002 238 A HN 0.199 nan 8.150 nan 0.000 0.502 239 P HA 0.225 nan 4.420 nan 0.000 0.276 239 P C 0.986 178.352 177.300 0.110 0.000 1.244 239 P CA -0.537 62.673 63.100 0.184 0.000 0.801 239 P CB 0.935 32.512 31.700 -0.206 0.000 1.006 240 V N 1.773 121.768 119.914 0.135 0.000 2.324 240 V HA -0.298 4.733 4.120 1.518 0.000 0.250 240 V C 2.613 178.821 176.094 0.191 0.000 1.060 240 V CA 2.876 65.282 62.300 0.175 0.000 1.042 240 V CB -1.724 30.212 31.823 0.190 0.000 0.650 240 V HN 0.750 nan 8.190 nan 0.000 0.450 241 A N -0.305 122.524 122.820 0.014 0.000 2.234 241 A HA -0.257 4.974 4.320 1.518 0.000 0.216 241 A C 2.306 179.711 177.584 -0.299 0.000 1.167 241 A CA 1.728 53.640 52.037 -0.208 0.000 0.698 241 A CB -0.764 18.106 19.000 -0.217 0.000 0.779 241 A HN 0.555 nan 8.150 nan 0.000 0.475 242 R N -0.361 120.070 120.500 -0.115 0.000 2.241 242 R HA -0.153 5.098 4.340 1.518 0.000 0.224 242 R C 1.712 177.915 176.300 -0.161 0.000 1.101 242 R CA 1.621 57.649 56.100 -0.120 0.000 0.995 242 R CB -0.550 29.735 30.300 -0.025 0.000 0.870 242 R HN 0.710 nan 8.270 nan 0.000 0.463 243 F N -0.464 119.441 119.950 -0.074 0.000 2.333 243 F HA -0.092 5.346 4.527 1.518 0.000 0.300 243 F C 1.343 177.063 175.800 -0.133 0.000 1.083 243 F CA 0.778 58.726 58.000 -0.085 0.000 1.395 243 F CB -0.535 38.438 39.000 -0.045 0.000 1.056 243 F HN -0.059 nan 8.300 nan 0.000 0.529 244 L N 0.357 121.020 121.223 -0.933 0.000 2.189 244 L HA -0.198 5.052 4.340 1.518 0.000 0.214 244 L C 2.755 179.290 176.870 -0.559 0.000 1.097 244 L CA 1.143 55.579 54.840 -0.674 0.000 0.764 244 L CB -0.671 41.062 42.059 -0.543 0.000 0.900 244 L HN 0.200 nan 8.230 nan 0.000 0.436 245 R N -0.149 119.883 120.500 -0.781 0.000 2.139 245 R HA -0.151 5.100 4.340 1.518 0.000 0.243 245 R C 2.025 178.007 176.300 -0.531 0.000 1.145 245 R CA 1.363 56.732 56.100 -1.218 0.000 0.976 245 R CB -0.544 29.358 30.300 -0.664 0.000 0.866 245 R HN 0.433 nan 8.270 nan 0.000 0.449 246 G N -0.104 108.561 108.800 -0.225 0.000 3.026 246 G HA2 -0.065 4.806 3.960 1.518 0.000 0.208 246 G HA3 -0.065 4.806 3.960 1.518 0.000 0.208 246 G C 0.239 175.149 174.900 0.018 0.000 1.169 246 G CA -0.352 44.723 45.100 -0.043 0.000 0.788 246 G HN 0.213 nan 8.290 nan 0.000 0.533 247 C N 1.615 120.917 119.300 0.004 0.000 2.634 247 C HA 0.129 5.500 4.460 1.518 0.000 0.418 247 C C 1.714 176.760 174.990 0.094 0.000 1.373 247 C CA -0.405 58.657 59.018 0.073 0.000 1.756 247 C CB 0.605 28.396 27.740 0.086 0.000 2.589 247 C HN 0.517 nan 8.230 nan 0.000 0.602 248 E N 1.587 121.835 120.200 0.080 0.000 2.216 248 E HA 0.015 5.276 4.350 1.518 0.000 0.192 248 E C 1.381 178.023 176.600 0.071 0.000 0.988 248 E CA 0.590 57.032 56.400 0.070 0.000 0.834 248 E CB 0.058 29.791 29.700 0.055 0.000 0.772 248 E HN 0.903 nan 8.360 nan 0.000 0.479 249 G N 0.924 109.768 108.800 0.073 0.000 2.606 249 G HA2 0.159 5.029 3.960 1.518 0.000 0.262 249 G HA3 0.159 5.029 3.960 1.518 0.000 0.262 249 G C 0.016 174.957 174.900 0.068 0.000 1.394 249 G CA -0.589 44.548 45.100 0.063 0.000 1.044 249 G HN -0.031 nan 8.290 nan 0.000 0.553 250 N N 0.153 118.882 118.700 0.048 0.000 2.430 250 N HA 0.303 5.954 4.740 1.518 0.000 0.265 250 N C -0.445 175.081 175.510 0.028 0.000 1.100 250 N CA -0.011 53.061 53.050 0.037 0.000 0.961 250 N CB 1.753 40.253 38.487 0.021 0.000 1.075 250 N HN 0.115 nan 8.380 nan 0.000 0.478 251 V N 1.357 121.295 119.914 0.040 0.000 2.435 251 V HA 0.493 5.524 4.120 1.518 0.000 0.290 251 V C 0.202 176.277 176.094 -0.031 0.000 1.030 251 V CA -0.551 61.756 62.300 0.012 0.000 0.881 251 V CB 1.590 33.522 31.823 0.182 0.000 0.983 251 V HN 0.552 nan 8.190 nan 0.000 0.445 252 S N 3.504 119.124 115.700 -0.133 0.000 2.541 252 S HA 0.760 6.140 4.470 1.518 0.000 0.280 252 S C -1.125 173.346 174.600 -0.214 0.000 1.112 252 S CA -0.430 57.732 58.200 -0.064 0.000 0.925 252 S CB 1.532 64.710 63.200 -0.036 0.000 1.067 252 S HN 0.472 nan 8.310 nan 0.000 0.479 253 F N 2.203 122.138 119.950 -0.024 0.000 2.427 253 F HA 0.454 5.889 4.527 1.513 0.000 0.348 253 F C -0.240 175.572 175.800 0.019 0.000 1.125 253 F CA -0.795 57.195 58.000 -0.016 0.000 0.989 253 F CB 1.060 40.038 39.000 -0.036 0.000 1.165 253 F HN 0.169 nan 8.300 nan 0.000 0.442 254 L N 6.161 127.470 121.223 0.143 0.000 2.264 254 L HA 0.489 5.739 4.340 1.518 0.000 0.287 254 L C -0.540 176.450 176.870 0.200 0.000 1.039 254 L CA -0.236 54.726 54.840 0.204 0.000 0.829 254 L CB 0.717 42.836 42.059 0.100 0.000 1.211 254 L HN 0.568 nan 8.230 nan 0.000 0.427 255 L N 2.350 123.696 121.223 0.204 0.000 2.333 255 L HA 0.507 5.758 4.340 1.518 0.000 0.269 255 L C 0.150 177.081 176.870 0.103 0.000 1.010 255 L CA -1.076 53.836 54.840 0.120 0.000 0.818 255 L CB 1.912 44.006 42.059 0.057 0.000 1.306 255 L HN 0.479 nan 8.230 nan 0.000 0.430 256 D N 1.057 121.497 120.400 0.067 0.000 2.447 256 D HA 0.188 5.739 4.640 1.518 0.000 0.265 256 D C 0.888 177.193 176.300 0.008 0.000 1.250 256 D CA 0.020 54.050 54.000 0.050 0.000 1.046 256 D CB 0.754 41.578 40.800 0.040 0.000 1.095 256 D HN 0.467 nan 8.370 nan 0.000 0.555 257 K N 0.011 120.413 120.400 0.004 0.000 2.057 257 K HA -0.137 5.094 4.320 1.518 0.000 0.206 257 K C 2.076 178.671 176.600 -0.008 0.000 1.050 257 K CA 1.967 58.247 56.287 -0.011 0.000 0.935 257 K CB -1.145 31.351 32.500 -0.006 0.000 0.715 257 K HN 0.692 nan 8.250 nan 0.000 0.439 258 E N -0.072 120.128 120.200 0.001 0.000 2.001 258 E HA -0.072 5.188 4.350 1.518 0.000 0.195 258 E C 2.046 178.647 176.600 0.002 0.000 1.002 258 E CA 1.135 57.537 56.400 0.004 0.000 0.819 258 E CB -0.293 29.414 29.700 0.011 0.000 0.769 258 E HN 0.501 nan 8.360 nan 0.000 0.454 259 I N 0.504 121.075 120.570 0.001 0.000 2.761 259 I HA -0.273 4.808 4.170 1.518 0.000 0.266 259 I C 1.842 177.946 176.117 -0.022 0.000 1.239 259 I CA 0.683 61.978 61.300 -0.008 0.000 1.451 259 I CB 0.038 38.033 38.000 -0.009 0.000 1.096 259 I HN 0.091 nan 8.210 nan 0.000 0.465 260 A N -0.044 122.762 122.820 -0.023 0.000 1.884 260 A HA 0.060 5.291 4.320 1.518 0.000 0.212 260 A C 0.961 178.524 177.584 -0.035 0.000 1.265 260 A CA 0.216 52.229 52.037 -0.040 0.000 0.626 260 A CB -0.395 18.578 19.000 -0.046 0.000 0.943 260 A HN 0.500 nan 8.150 nan 0.000 0.466 261 E N 0.000 120.185 120.200 -0.025 0.000 2.725 261 E HA 0.000 5.261 4.350 1.518 0.000 0.291 261 E CA 0.000 56.389 56.400 -0.018 0.000 0.976 261 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 261 E HN 0.000 nan 8.360 nan 0.000 0.440