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 2gup_1_A DATA FIRST_RESID 2 DATA SEQUENCE TIATIDIGGT GIKFASLTPD GKILDKTSIS TPENLEDLLA WLDQRLSEQD DATA SEQUENCE YSGIAXSVPG AVNQETGVID GFSAVPYIHG FSWYEALSSY QLPVHLENDA DATA SEQUENCE NCVGLSELLA HPELENAACV VIGTGIGGAX IINGRLHRGR HGLGGEFGYX DATA SEQUENCE TTLAPAEKLN NWSQLASTGN XVRYVIEKSG HTDWDGRKIY QEAAAGNILC DATA SEQUENCE QEAIERXNRN LAQGLLNIQY LIDPGVISLG GSISQNPDFI QGVKKAVEDF DATA SEQUENCE VDAYEEYTVA PVIQACTYHA DANLYGALVN WLQEEKQW 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.717 174.700 0.028 0.000 1.109 2 T CA 0.000 62.107 62.100 0.012 0.000 1.349 2 T CB 0.000 68.879 68.868 0.018 0.000 0.612 3 I N 1.996 122.505 120.570 -0.103 0.000 2.321 3 I HA 0.573 4.756 4.170 0.023 0.000 0.291 3 I C 0.823 176.709 176.117 -0.384 0.000 0.998 3 I CA -0.863 60.236 61.300 -0.335 0.000 1.227 3 I CB 0.953 38.616 38.000 -0.561 0.000 1.368 3 I HN 0.942 nan 8.210 nan 0.000 0.466 4 A N 5.679 128.110 122.820 -0.648 0.000 2.438 4 A HA 0.476 4.809 4.320 0.023 0.000 0.280 4 A C 0.333 177.388 177.584 -0.881 0.000 1.160 4 A CA 0.056 51.416 52.037 -1.128 0.000 0.821 4 A CB -0.362 17.855 19.000 -1.305 0.000 1.101 4 A HN 0.724 nan 8.150 nan 0.000 0.515 5 T N 3.544 117.543 114.554 -0.926 0.000 2.797 5 T HA 0.610 4.974 4.350 0.023 0.000 0.279 5 T C -0.309 173.976 174.700 -0.691 0.000 0.991 5 T CA 0.002 61.719 62.100 -0.638 0.000 0.979 5 T CB 0.730 69.320 68.868 -0.464 0.000 0.943 5 T HN 0.457 nan 8.240 nan 0.000 0.444 6 I N 2.733 123.030 120.570 -0.455 0.000 2.466 6 I HA 0.389 4.573 4.170 0.023 0.000 0.289 6 I C -0.876 175.117 176.117 -0.206 0.000 1.026 6 I CA -0.862 60.257 61.300 -0.301 0.000 1.078 6 I CB 2.063 39.941 38.000 -0.204 0.000 1.249 6 I HN 0.485 nan 8.210 nan 0.000 0.429 7 D N 7.700 128.018 120.400 -0.137 0.000 2.425 7 D HA 0.487 5.141 4.640 0.023 0.000 0.240 7 D C -0.943 175.300 176.300 -0.094 0.000 1.080 7 D CA -0.203 53.717 54.000 -0.133 0.000 0.836 7 D CB 1.205 41.924 40.800 -0.135 0.000 1.125 7 D HN 0.333 nan 8.370 nan 0.000 0.525 8 I N 3.230 123.727 120.570 -0.122 0.000 2.354 8 I HA 0.668 4.852 4.170 0.023 0.000 0.292 8 I C 0.872 176.927 176.117 -0.102 0.000 0.989 8 I CA -0.402 60.838 61.300 -0.100 0.000 1.188 8 I CB 1.866 39.780 38.000 -0.143 0.000 1.342 8 I HN 0.456 nan 8.210 nan 0.000 0.457 9 G N 2.798 111.550 108.800 -0.080 0.000 2.708 9 G HA2 0.440 4.413 3.960 0.023 0.000 0.289 9 G HA3 0.440 4.413 3.960 0.023 0.000 0.289 9 G C 0.539 175.403 174.900 -0.060 0.000 1.416 9 G CA -0.189 44.867 45.100 -0.074 0.000 0.829 9 G HN 0.652 nan 8.290 nan 0.000 0.480 10 G N -0.917 107.855 108.800 -0.048 0.000 2.448 10 G HA2 -0.035 3.939 3.960 0.023 0.000 0.219 10 G HA3 -0.035 3.939 3.960 0.023 0.000 0.219 10 G C 1.668 176.551 174.900 -0.030 0.000 1.127 10 G CA 2.270 47.351 45.100 -0.032 0.000 0.766 10 G HN 1.252 nan 8.290 nan 0.000 0.552 11 T N -2.345 112.187 114.554 -0.036 0.000 3.148 11 T HA 0.472 4.835 4.350 0.023 0.000 0.253 11 T C 0.975 175.645 174.700 -0.049 0.000 1.134 11 T CA 0.836 62.914 62.100 -0.036 0.000 1.051 11 T CB 0.184 69.032 68.868 -0.034 0.000 0.959 11 T HN 1.211 nan 8.240 nan 0.000 0.525 12 G N 0.647 109.410 108.800 -0.060 0.000 2.369 12 G HA2 0.359 4.333 3.960 0.023 0.000 0.307 12 G HA3 0.359 4.333 3.960 0.023 0.000 0.307 12 G C -2.004 172.841 174.900 -0.092 0.000 1.327 12 G CA -0.928 44.120 45.100 -0.088 0.000 0.963 12 G HN 0.236 nan 8.290 nan 0.000 0.590 13 I N 0.319 120.807 120.570 -0.137 0.000 2.465 13 I HA 0.508 4.692 4.170 0.023 0.000 0.291 13 I C 0.010 176.116 176.117 -0.019 0.000 1.014 13 I CA -0.841 60.411 61.300 -0.080 0.000 1.093 13 I CB 1.600 39.522 38.000 -0.129 0.000 1.267 13 I HN 0.523 nan 8.210 nan 0.000 0.431 14 K N 5.143 125.592 120.400 0.082 0.000 2.207 14 K HA 0.624 4.957 4.320 0.023 0.000 0.255 14 K C -1.401 175.361 176.600 0.270 0.000 0.941 14 K CA -0.596 55.782 56.287 0.151 0.000 0.825 14 K CB 2.744 35.249 32.500 0.009 0.000 1.119 14 K HN 0.392 nan 8.250 nan 0.000 0.430 15 F N 1.251 121.300 119.950 0.165 0.000 2.547 15 F HA 0.620 5.158 4.527 0.019 0.000 0.316 15 F C -1.397 174.364 175.800 -0.065 0.000 1.121 15 F CA -0.346 57.661 58.000 0.012 0.000 0.911 15 F CB 1.642 40.602 39.000 -0.066 0.000 1.179 15 F HN 0.628 nan 8.300 nan 0.000 0.443 16 A N 3.032 125.591 122.820 -0.434 0.000 2.515 16 A HA 0.707 5.041 4.320 0.023 0.000 0.298 16 A C -1.404 175.999 177.584 -0.302 0.000 1.059 16 A CA -0.741 51.181 52.037 -0.192 0.000 0.698 16 A CB 1.420 20.294 19.000 -0.210 0.000 1.289 16 A HN 0.608 nan 8.150 nan 0.000 0.404 17 S N 1.143 116.810 115.700 -0.055 0.000 2.422 17 S HA 0.583 5.067 4.470 0.023 0.000 0.298 17 S C -0.603 173.975 174.600 -0.037 0.000 1.118 17 S CA -0.255 57.959 58.200 0.022 0.000 1.083 17 S CB 0.214 63.566 63.200 0.252 0.000 0.971 17 S HN 0.472 nan 8.310 nan 0.000 0.478 18 L N 2.996 124.163 121.223 -0.093 0.000 2.334 18 L HA 0.536 4.890 4.340 0.023 0.000 0.273 18 L C 0.960 177.811 176.870 -0.031 0.000 1.013 18 L CA -0.363 54.436 54.840 -0.068 0.000 0.816 18 L CB 1.724 43.719 42.059 -0.107 0.000 1.278 18 L HN 0.721 nan 8.230 nan 0.000 0.431 19 T N -1.120 113.439 114.554 0.009 0.000 2.849 19 T HA 0.328 4.691 4.350 0.023 0.000 0.284 19 T C -1.937 172.787 174.700 0.038 0.000 1.004 19 T CA -1.554 60.558 62.100 0.019 0.000 1.021 19 T CB 1.019 69.906 68.868 0.031 0.000 1.013 19 T HN 0.439 nan 8.240 nan 0.000 0.527 20 P HA -0.017 nan 4.420 nan 0.000 0.223 20 P C 0.761 178.135 177.300 0.123 0.000 1.144 20 P CA 0.835 63.997 63.100 0.103 0.000 0.783 20 P CB -0.002 31.763 31.700 0.108 0.000 0.771 21 D N -1.389 119.061 120.400 0.083 0.000 2.349 21 D HA 0.059 4.713 4.640 0.023 0.000 0.224 21 D C 1.326 177.691 176.300 0.107 0.000 1.029 21 D CA 0.973 55.019 54.000 0.077 0.000 0.879 21 D CB -0.129 40.697 40.800 0.044 0.000 0.906 21 D HN 0.203 nan 8.370 nan 0.000 0.528 22 G N 2.210 111.091 108.800 0.135 0.000 2.142 22 G HA2 -0.274 3.699 3.960 0.023 0.000 0.225 22 G HA3 -0.274 3.699 3.960 0.023 0.000 0.225 22 G C 0.164 175.199 174.900 0.224 0.000 1.015 22 G CA -0.132 45.084 45.100 0.193 0.000 0.716 22 G HN 0.333 nan 8.290 nan 0.000 0.508 23 K N 0.697 121.184 120.400 0.145 0.000 2.276 23 K HA 0.567 4.900 4.320 0.023 0.000 0.285 23 K C 0.867 177.534 176.600 0.112 0.000 1.062 23 K CA -0.895 55.477 56.287 0.142 0.000 0.918 23 K CB 0.238 32.787 32.500 0.081 0.000 1.055 23 K HN 0.239 nan 8.250 nan 0.000 0.477 24 I N 6.738 127.375 120.570 0.112 0.000 2.581 24 I HA -0.093 4.091 4.170 0.023 0.000 0.285 24 I C 1.158 177.289 176.117 0.025 0.000 1.129 24 I CA 0.051 61.353 61.300 0.003 0.000 1.397 24 I CB 0.519 38.480 38.000 -0.066 0.000 1.399 24 I HN 0.705 nan 8.210 nan 0.000 0.537 25 L N 5.161 126.393 121.223 0.016 0.000 2.298 25 L HA 0.098 4.451 4.340 0.023 0.000 0.209 25 L C -0.067 176.822 176.870 0.032 0.000 1.084 25 L CA 0.717 55.573 54.840 0.027 0.000 0.816 25 L CB -0.076 42.000 42.059 0.028 0.000 0.967 25 L HN 0.773 nan 8.230 nan 0.000 0.460 26 D N -1.875 118.548 120.400 0.038 0.000 2.622 26 D HA 0.382 5.036 4.640 0.023 0.000 0.255 26 D C -0.809 175.523 176.300 0.052 0.000 1.246 26 D CA -0.780 53.250 54.000 0.050 0.000 0.795 26 D CB 1.757 42.599 40.800 0.070 0.000 1.369 26 D HN -0.196 nan 8.370 nan 0.000 0.425 27 K N 0.200 120.637 120.400 0.061 0.000 2.553 27 K HA 0.619 4.953 4.320 0.023 0.000 0.250 27 K C -1.883 174.778 176.600 0.103 0.000 0.953 27 K CA -0.399 55.922 56.287 0.056 0.000 0.800 27 K CB 2.223 34.727 32.500 0.006 0.000 1.243 27 K HN 0.561 nan 8.250 nan 0.000 0.435 28 T N 0.827 115.486 114.554 0.175 0.000 2.841 28 T HA 0.670 5.034 4.350 0.023 0.000 0.296 28 T C -1.706 173.171 174.700 0.295 0.000 1.166 28 T CA -0.413 61.815 62.100 0.213 0.000 1.007 28 T CB 1.473 70.474 68.868 0.222 0.000 1.253 28 T HN 0.725 nan 8.240 nan 0.000 0.511 29 S N 1.807 117.649 115.700 0.236 0.000 2.556 29 S HA 0.817 5.301 4.470 0.023 0.000 0.271 29 S C -0.961 173.585 174.600 -0.090 0.000 1.135 29 S CA -0.897 57.365 58.200 0.104 0.000 0.858 29 S CB 1.114 64.326 63.200 0.019 0.000 1.114 29 S HN 1.000 nan 8.310 nan 0.000 0.468 30 I N -1.235 119.082 120.570 -0.421 0.000 3.145 30 I HA 0.698 4.882 4.170 0.023 0.000 0.313 30 I C 0.048 175.971 176.117 -0.323 0.000 1.122 30 I CA -0.999 60.023 61.300 -0.463 0.000 0.987 30 I CB 1.710 39.179 38.000 -0.886 0.000 1.236 30 I HN 0.625 nan 8.210 nan 0.000 0.453 31 S N 1.297 116.860 115.700 -0.229 0.000 2.560 31 S HA 0.112 4.595 4.470 0.023 0.000 0.284 31 S C 0.199 174.707 174.600 -0.154 0.000 1.327 31 S CA -0.143 57.968 58.200 -0.150 0.000 1.055 31 S CB 0.045 63.183 63.200 -0.104 0.000 0.868 31 S HN 0.675 nan 8.310 nan 0.000 0.506 32 T N 7.235 121.738 114.554 -0.084 0.000 2.831 32 T HA 0.142 4.506 4.350 0.023 0.000 0.291 32 T C -2.098 172.616 174.700 0.024 0.000 0.981 32 T CA -0.572 61.514 62.100 -0.024 0.000 1.174 32 T CB -0.066 68.809 68.868 0.011 0.000 0.929 32 T HN 0.472 nan 8.240 nan 0.000 0.532 33 P HA 0.089 nan 4.420 nan 0.000 0.269 33 P C 0.972 178.341 177.300 0.115 0.000 1.217 33 P CA -0.333 62.794 63.100 0.045 0.000 0.783 33 P CB 0.585 32.306 31.700 0.036 0.000 0.898 34 E N 0.521 120.732 120.200 0.018 0.000 2.435 34 E HA -0.033 4.331 4.350 0.023 0.000 0.195 34 E C 0.045 176.563 176.600 -0.138 0.000 1.029 34 E CA 0.799 57.218 56.400 0.031 0.000 0.865 34 E CB -0.249 29.450 29.700 -0.002 0.000 0.833 34 E HN 0.590 nan 8.360 nan 0.000 0.510 35 N N -1.332 117.097 118.700 -0.451 0.000 2.710 35 N HA 0.045 4.799 4.740 0.023 0.000 0.257 35 N C 0.075 174.993 175.510 -0.987 0.000 1.327 35 N CA -0.592 51.965 53.050 -0.823 0.000 0.861 35 N CB 0.724 39.004 38.487 -0.346 0.000 1.532 35 N HN -0.186 nan 8.380 nan 0.000 0.499 36 L N 0.511 121.140 121.223 -0.989 0.000 2.042 36 L HA -0.001 4.353 4.340 0.023 0.000 0.210 36 L C 1.614 178.360 176.870 -0.207 0.000 1.076 36 L CA 2.062 56.650 54.840 -0.419 0.000 0.749 36 L CB -0.910 41.058 42.059 -0.152 0.000 0.893 36 L HN 0.775 nan 8.230 nan 0.000 0.432 37 E N -0.254 119.816 120.200 -0.217 0.000 2.058 37 E HA -0.219 4.145 4.350 0.023 0.000 0.194 37 E C 1.921 178.489 176.600 -0.053 0.000 0.997 37 E CA 1.548 57.875 56.400 -0.122 0.000 0.801 37 E CB -0.312 29.317 29.700 -0.119 0.000 0.746 37 E HN 0.501 nan 8.360 nan 0.000 0.450 38 D N -0.123 120.234 120.400 -0.072 0.000 2.178 38 D HA -0.126 4.528 4.640 0.023 0.000 0.201 38 D C 1.850 178.202 176.300 0.087 0.000 0.980 38 D CA 0.531 54.530 54.000 -0.003 0.000 0.842 38 D CB -0.132 40.645 40.800 -0.038 0.000 0.948 38 D HN 0.093 nan 8.370 nan 0.000 0.472 39 L N 0.343 121.626 121.223 0.100 0.000 2.044 39 L HA -0.043 4.311 4.340 0.023 0.000 0.205 39 L C 2.062 179.118 176.870 0.309 0.000 1.075 39 L CA 1.335 56.329 54.840 0.257 0.000 0.747 39 L CB -0.532 41.740 42.059 0.355 0.000 0.903 39 L HN -0.021 nan 8.230 nan 0.000 0.435 40 L N -0.306 121.050 121.223 0.223 0.000 2.046 40 L HA -0.172 4.182 4.340 0.023 0.000 0.208 40 L C 2.717 179.694 176.870 0.178 0.000 1.077 40 L CA 1.232 56.198 54.840 0.209 0.000 0.747 40 L CB -1.096 41.021 42.059 0.098 0.000 0.896 40 L HN 0.400 nan 8.230 nan 0.000 0.432 41 A N -0.648 122.254 122.820 0.136 0.000 1.902 41 A HA -0.265 4.069 4.320 0.023 0.000 0.217 41 A C 1.991 179.659 177.584 0.140 0.000 1.181 41 A CA 1.444 53.550 52.037 0.116 0.000 0.623 41 A CB -1.025 18.024 19.000 0.081 0.000 0.818 41 A HN 0.582 nan 8.150 nan 0.000 0.443 42 W N 0.814 122.123 121.300 0.015 0.000 2.317 42 W HA -0.226 4.451 4.660 0.028 0.000 0.318 42 W C 1.882 178.374 176.519 -0.046 0.000 1.227 42 W CA 2.252 59.588 57.345 -0.015 0.000 1.269 42 W CB -0.463 28.998 29.460 0.001 0.000 1.155 42 W HN 0.269 nan 8.180 nan 0.000 0.484 43 L N 0.034 121.329 121.223 0.121 0.000 2.079 43 L HA -0.239 4.115 4.340 0.023 0.000 0.210 43 L C 2.142 178.903 176.870 -0.182 0.000 1.081 43 L CA 1.946 56.744 54.840 -0.071 0.000 0.752 43 L CB -1.102 41.067 42.059 0.184 0.000 0.896 43 L HN 0.030 nan 8.230 nan 0.000 0.433 44 D N -0.326 120.064 120.400 -0.016 0.000 2.144 44 D HA -0.201 4.453 4.640 0.023 0.000 0.200 44 D C 2.251 178.499 176.300 -0.085 0.000 0.978 44 D CA 1.183 55.216 54.000 0.054 0.000 0.833 44 D CB 0.133 41.031 40.800 0.163 0.000 0.961 44 D HN 0.287 nan 8.370 nan 0.000 0.470 45 Q N -0.738 118.954 119.800 -0.181 0.000 2.084 45 Q HA -0.090 4.264 4.340 0.023 0.000 0.202 45 Q C 2.197 177.966 176.000 -0.385 0.000 0.978 45 Q CA 0.910 56.570 55.803 -0.239 0.000 0.844 45 Q CB 0.113 28.707 28.738 -0.241 0.000 0.898 45 Q HN 0.159 nan 8.270 nan 0.000 0.426 46 R N 0.416 120.502 120.500 -0.690 0.000 2.073 46 R HA -0.034 4.319 4.340 0.023 0.000 0.229 46 R C 2.243 178.214 176.300 -0.549 0.000 1.120 46 R CA 0.953 56.474 56.100 -0.964 0.000 0.967 46 R CB -0.724 28.304 30.300 -2.121 0.000 0.862 46 R HN 0.304 nan 8.270 nan 0.000 0.436 47 L N 1.343 122.328 121.223 -0.397 0.000 2.191 47 L HA -0.116 4.238 4.340 0.023 0.000 0.212 47 L C 2.304 179.219 176.870 0.075 0.000 1.103 47 L CA 1.484 56.271 54.840 -0.087 0.000 0.769 47 L CB -0.468 41.347 42.059 -0.406 0.000 0.908 47 L HN 0.223 nan 8.230 nan 0.000 0.438 48 S N -0.737 114.959 115.700 -0.007 0.000 2.561 48 S HA -0.129 4.355 4.470 0.023 0.000 0.225 48 S C 1.472 176.071 174.600 -0.002 0.000 0.977 48 S CA 0.643 58.864 58.200 0.035 0.000 0.926 48 S CB -0.184 63.026 63.200 0.017 0.000 0.769 48 S HN 0.695 nan 8.310 nan 0.000 0.533 49 E N -0.038 120.148 120.200 -0.023 0.000 2.526 49 E HA 0.273 4.636 4.350 0.023 0.000 0.208 49 E C 0.221 176.763 176.600 -0.097 0.000 0.997 49 E CA -0.414 55.951 56.400 -0.058 0.000 0.961 49 E CB 0.185 29.834 29.700 -0.085 0.000 1.030 49 E HN 0.559 nan 8.360 nan 0.000 0.483 50 Q N 0.299 119.991 119.800 -0.180 0.000 2.553 50 Q HA 0.268 4.622 4.340 0.023 0.000 0.293 50 Q C -1.499 174.225 176.000 -0.459 0.000 1.038 50 Q CA -0.944 54.612 55.803 -0.411 0.000 0.777 50 Q CB 1.882 30.163 28.738 -0.762 0.000 1.487 50 Q HN 0.091 nan 8.270 nan 0.000 0.426 51 D N 1.854 122.017 120.400 -0.395 0.000 2.441 51 D HA 0.174 4.828 4.640 0.023 0.000 0.221 51 D C -0.955 175.154 176.300 -0.319 0.000 1.156 51 D CA 0.256 54.106 54.000 -0.249 0.000 0.896 51 D CB 0.204 40.927 40.800 -0.128 0.000 1.028 51 D HN 0.266 nan 8.370 nan 0.000 0.509 52 Y N 0.296 120.589 120.300 -0.011 0.000 2.301 52 Y HA 0.072 4.634 4.550 0.021 0.000 0.325 52 Y C 1.769 177.654 175.900 -0.025 0.000 1.203 52 Y CA -0.457 57.617 58.100 -0.043 0.000 1.255 52 Y CB 1.349 39.771 38.460 -0.063 0.000 1.232 52 Y HN 0.158 nan 8.280 nan 0.000 0.501 53 S N 0.564 116.325 115.700 0.101 0.000 2.556 53 S HA 0.375 4.859 4.470 0.023 0.000 0.216 53 S C 0.444 175.099 174.600 0.093 0.000 0.970 53 S CA 0.433 58.684 58.200 0.085 0.000 0.912 53 S CB 0.038 63.275 63.200 0.061 0.000 0.790 53 S HN 0.980 nan 8.310 nan 0.000 0.504 54 G N 0.642 109.408 108.800 -0.056 0.000 2.466 54 G HA2 0.547 4.520 3.960 0.023 0.000 0.291 54 G HA3 0.547 4.520 3.960 0.023 0.000 0.291 54 G C -1.996 172.737 174.900 -0.279 0.000 1.460 54 G CA -0.784 44.257 45.100 -0.098 0.000 0.791 54 G HN 0.159 nan 8.290 nan 0.000 0.505 55 I N 0.967 121.466 120.570 -0.118 0.000 2.468 55 I HA 0.610 4.794 4.170 0.023 0.000 0.285 55 I C 0.384 176.460 176.117 -0.067 0.000 1.039 55 I CA -0.746 60.448 61.300 -0.176 0.000 1.074 55 I CB 1.674 39.648 38.000 -0.042 0.000 1.228 55 I HN 0.804 nan 8.210 nan 0.000 0.436 59 V N 1.787 121.586 119.914 -0.191 0.000 3.078 59 V HA 0.920 5.053 4.120 0.023 0.000 0.311 59 V C -2.818 173.179 176.094 -0.161 0.000 1.138 59 V CA -2.421 59.748 62.300 -0.219 0.000 1.007 59 V CB 1.817 33.446 31.823 -0.323 0.000 1.045 59 V HN 0.682 nan 8.190 nan 0.000 0.432 60 P HA 0.595 nan 4.420 nan 0.000 0.276 60 P C 0.341 177.589 177.300 -0.086 0.000 1.244 60 P CA 1.191 64.225 63.100 -0.110 0.000 0.801 60 P CB 1.226 32.871 31.700 -0.091 0.000 1.006 61 G N 0.193 108.935 108.800 -0.096 0.000 2.756 61 G HA2 0.176 4.150 3.960 0.023 0.000 0.678 61 G HA3 0.176 4.150 3.960 0.023 0.000 0.678 61 G C -0.727 174.140 174.900 -0.056 0.000 1.349 61 G CA -0.338 44.730 45.100 -0.053 0.000 0.847 61 G HN 0.635 nan 8.290 nan 0.000 0.548 62 A N -0.352 122.451 122.820 -0.028 0.000 2.269 62 A HA 0.694 5.028 4.320 0.023 0.000 0.302 62 A C 0.446 178.012 177.584 -0.030 0.000 1.266 62 A CA -0.016 52.002 52.037 -0.033 0.000 0.894 62 A CB 0.891 19.884 19.000 -0.012 0.000 1.147 62 A HN 1.819 nan 8.150 nan 0.000 0.537 63 V N 3.606 123.489 119.914 -0.051 0.000 2.546 63 V HA 0.169 4.303 4.120 0.023 0.000 0.284 63 V C 0.485 176.555 176.094 -0.040 0.000 1.050 63 V CA -0.774 61.490 62.300 -0.060 0.000 0.981 63 V CB 1.441 33.220 31.823 -0.073 0.000 0.990 63 V HN 0.913 nan 8.190 nan 0.000 0.474 64 N N 4.067 122.741 118.700 -0.043 0.000 2.462 64 N HA 0.131 4.885 4.740 0.023 0.000 0.242 64 N C 0.926 176.434 175.510 -0.003 0.000 1.010 64 N CA -0.345 52.691 53.050 -0.023 0.000 0.939 64 N CB 1.505 39.979 38.487 -0.022 0.000 1.127 64 N HN 0.584 nan 8.380 nan 0.000 0.509 65 Q N 1.910 121.731 119.800 0.036 0.000 2.181 65 Q HA -0.165 4.189 4.340 0.023 0.000 0.205 65 Q C 1.056 177.179 176.000 0.205 0.000 0.980 65 Q CA 1.194 57.069 55.803 0.121 0.000 0.862 65 Q CB 0.152 28.941 28.738 0.084 0.000 0.905 65 Q HN 0.738 nan 8.270 nan 0.000 0.429 66 E N 0.146 120.421 120.200 0.126 0.000 2.072 66 E HA -0.110 4.253 4.350 0.023 0.000 0.190 66 E C 1.663 178.378 176.600 0.192 0.000 0.982 66 E CA 1.645 58.134 56.400 0.148 0.000 0.803 66 E CB 0.334 30.078 29.700 0.074 0.000 0.755 66 E HN 0.491 nan 8.360 nan 0.000 0.453 67 T N -3.933 110.665 114.554 0.072 0.000 3.051 67 T HA 0.234 4.598 4.350 0.023 0.000 0.255 67 T C 1.476 176.026 174.700 -0.250 0.000 1.085 67 T CA 0.731 62.839 62.100 0.012 0.000 1.109 67 T CB 0.678 69.542 68.868 -0.006 0.000 0.921 67 T HN 0.279 nan 8.240 nan 0.000 0.488 68 G N 0.870 109.346 108.800 -0.540 0.000 2.176 68 G HA2 -0.222 3.751 3.960 0.023 0.000 0.253 68 G HA3 -0.222 3.751 3.960 0.023 0.000 0.253 68 G C 0.053 174.723 174.900 -0.383 0.000 0.979 68 G CA 0.001 44.483 45.100 -1.030 0.000 0.641 68 G HN 0.709 nan 8.290 nan 0.000 0.530 69 V N 1.517 121.296 119.914 -0.225 0.000 2.607 69 V HA 0.574 4.707 4.120 0.023 0.000 0.289 69 V C 0.835 176.870 176.094 -0.098 0.000 1.053 69 V CA -0.378 61.832 62.300 -0.149 0.000 0.996 69 V CB 1.666 33.440 31.823 -0.081 0.000 0.995 69 V HN 0.296 nan 8.190 nan 0.000 0.476 70 I N 4.180 124.700 120.570 -0.084 0.000 2.339 70 I HA 0.385 4.569 4.170 0.023 0.000 0.290 70 I C 0.070 176.281 176.117 0.158 0.000 0.994 70 I CA -0.200 61.078 61.300 -0.036 0.000 1.191 70 I CB 1.037 38.928 38.000 -0.181 0.000 1.343 70 I HN 0.617 nan 8.210 nan 0.000 0.458 71 D N 3.836 124.323 120.400 0.146 0.000 2.564 71 D HA 0.592 5.246 4.640 0.023 0.000 0.273 71 D C 0.511 176.887 176.300 0.127 0.000 1.192 71 D CA 0.282 54.372 54.000 0.151 0.000 1.080 71 D CB 1.617 42.461 40.800 0.073 0.000 1.160 71 D HN 0.699 nan 8.370 nan 0.000 0.607 72 G N -0.360 108.476 108.800 0.061 0.000 2.562 72 G HA2 -0.171 3.803 3.960 0.023 0.000 0.250 72 G HA3 -0.171 3.803 3.960 0.023 0.000 0.250 72 G C -0.537 174.275 174.900 -0.145 0.000 1.269 72 G CA 0.218 45.364 45.100 0.077 0.000 0.919 72 G HN 0.579 nan 8.290 nan 0.000 0.574 73 F N -0.621 119.138 119.950 -0.319 0.000 2.613 73 F HA 0.925 5.466 4.527 0.024 0.000 0.314 73 F C 0.150 175.847 175.800 -0.172 0.000 1.075 73 F CA -0.082 57.691 58.000 -0.378 0.000 0.945 73 F CB 2.034 40.932 39.000 -0.171 0.000 1.310 73 F HN 1.628 nan 8.300 nan 0.000 0.467 74 S N 0.649 116.340 115.700 -0.016 0.000 2.683 74 S HA 0.649 5.133 4.470 0.023 0.000 0.269 74 S C 0.040 174.688 174.600 0.079 0.000 1.165 74 S CA -0.397 57.810 58.200 0.013 0.000 0.840 74 S CB 0.838 64.115 63.200 0.129 0.000 1.169 74 S HN 1.502 nan 8.310 nan 0.000 0.490 75 A N -0.012 122.828 122.820 0.033 0.000 2.119 75 A HA 0.399 4.733 4.320 0.023 0.000 0.217 75 A C 0.729 178.302 177.584 -0.017 0.000 1.153 75 A CA 1.186 53.235 52.037 0.019 0.000 0.692 75 A CB -0.576 18.422 19.000 -0.002 0.000 0.799 75 A HN 1.146 nan 8.150 nan 0.000 0.458 76 V N 0.429 120.312 119.914 -0.052 0.000 2.225 76 V HA 0.179 4.313 4.120 0.023 0.000 0.264 76 V C -2.043 173.930 176.094 -0.201 0.000 1.067 76 V CA -0.865 61.295 62.300 -0.233 0.000 0.903 76 V CB 0.930 32.566 31.823 -0.311 0.000 1.136 76 V HN 0.174 nan 8.190 nan 0.000 0.456 77 P HA -0.174 nan 4.420 nan 0.000 0.218 77 P C 1.409 178.848 177.300 0.232 0.000 1.148 77 P CA 1.369 64.574 63.100 0.175 0.000 0.822 77 P CB -0.025 31.757 31.700 0.137 0.000 0.784 78 Y N -0.579 119.867 120.300 0.245 0.000 2.571 78 Y HA 0.025 4.589 4.550 0.022 0.000 0.294 78 Y C 1.731 177.831 175.900 0.334 0.000 1.141 78 Y CA -0.158 58.083 58.100 0.235 0.000 1.308 78 Y CB -1.939 36.611 38.460 0.151 0.000 1.002 78 Y HN 0.016 nan 8.280 nan 0.000 0.551 79 I N -1.832 118.846 120.570 0.181 0.000 3.176 79 I HA 0.007 4.191 4.170 0.023 0.000 0.275 79 I C 0.510 176.629 176.117 0.004 0.000 1.298 79 I CA 0.547 62.033 61.300 0.310 0.000 1.445 79 I CB -0.434 37.654 38.000 0.148 0.000 1.075 79 I HN 0.099 nan 8.210 nan 0.000 0.482 80 H N 1.468 120.658 119.070 0.200 0.000 2.508 80 H HA 0.399 4.970 4.556 0.024 0.000 0.344 80 H C 1.092 176.494 175.328 0.124 0.000 1.192 80 H CA 0.218 56.313 56.048 0.078 0.000 1.290 80 H CB 1.691 31.504 29.762 0.085 0.000 1.571 80 H HN 0.230 nan 8.280 nan 0.000 0.555 81 G N 1.107 110.005 108.800 0.163 0.000 2.141 81 G HA2 -0.236 3.738 3.960 0.023 0.000 0.242 81 G HA3 -0.236 3.738 3.960 0.023 0.000 0.242 81 G C -0.154 174.860 174.900 0.190 0.000 0.982 81 G CA 0.602 45.804 45.100 0.170 0.000 0.662 81 G HN 0.640 nan 8.290 nan 0.000 0.527 82 F N -1.486 118.448 119.950 -0.028 0.000 2.686 82 F HA 0.823 5.363 4.527 0.021 0.000 0.311 82 F C -0.127 175.595 175.800 -0.131 0.000 1.128 82 F CA -1.100 56.838 58.000 -0.103 0.000 0.946 82 F CB 1.116 40.006 39.000 -0.183 0.000 1.336 82 F HN 0.259 nan 8.300 nan 0.000 0.457 83 S N 0.986 116.675 115.700 -0.018 0.000 2.455 83 S HA 0.137 4.621 4.470 0.023 0.000 0.278 83 S C 0.053 174.627 174.600 -0.044 0.000 1.216 83 S CA -0.415 57.730 58.200 -0.092 0.000 1.055 83 S CB -0.061 63.151 63.200 0.020 0.000 0.939 83 S HN 0.697 nan 8.310 nan 0.000 0.494 84 W N 4.281 125.439 121.300 -0.237 0.000 2.519 84 W HA 0.017 4.688 4.660 0.019 0.000 0.266 84 W C 1.094 177.691 176.519 0.129 0.000 1.253 84 W CA 0.124 57.459 57.345 -0.017 0.000 1.274 84 W CB -0.308 29.066 29.460 -0.142 0.000 1.114 84 W HN 0.830 nan 8.180 nan 0.000 0.596 85 Y N 0.446 120.888 120.300 0.236 0.000 2.181 85 Y HA -0.210 4.356 4.550 0.026 0.000 0.288 85 Y C 2.130 178.113 175.900 0.137 0.000 1.146 85 Y CA 1.004 59.195 58.100 0.152 0.000 1.164 85 Y CB -1.378 37.133 38.460 0.086 0.000 0.982 85 Y HN 0.139 nan 8.280 nan 0.000 0.515 86 E N -0.105 120.249 120.200 0.257 0.000 2.028 86 E HA -0.160 4.204 4.350 0.023 0.000 0.191 86 E C 2.480 179.159 176.600 0.132 0.000 0.988 86 E CA 1.008 57.502 56.400 0.158 0.000 0.799 86 E CB -0.381 29.384 29.700 0.109 0.000 0.755 86 E HN 0.374 nan 8.360 nan 0.000 0.447 87 A N 1.135 124.039 122.820 0.139 0.000 1.986 87 A HA -0.162 4.172 4.320 0.023 0.000 0.220 87 A C 1.967 179.664 177.584 0.189 0.000 1.171 87 A CA 1.258 53.340 52.037 0.076 0.000 0.640 87 A CB -0.406 18.581 19.000 -0.021 0.000 0.811 87 A HN 0.165 nan 8.150 nan 0.000 0.451 88 L N 0.095 121.503 121.223 0.309 0.000 2.818 88 L HA 0.063 4.416 4.340 0.023 0.000 0.243 88 L C 1.964 179.014 176.870 0.300 0.000 1.185 88 L CA 0.515 55.615 54.840 0.433 0.000 0.988 88 L CB 0.212 42.585 42.059 0.524 0.000 1.292 88 L HN 0.443 nan 8.230 nan 0.000 0.519 89 S N -0.994 114.795 115.700 0.149 0.000 2.423 89 S HA -0.174 4.310 4.470 0.023 0.000 0.231 89 S C 2.121 176.722 174.600 0.001 0.000 1.014 89 S CA 1.141 59.396 58.200 0.091 0.000 0.965 89 S CB -0.368 62.870 63.200 0.064 0.000 0.785 89 S HN 0.554 nan 8.310 nan 0.000 0.495 90 S N 0.657 116.266 115.700 -0.152 0.000 2.474 90 S HA -0.033 4.451 4.470 0.023 0.000 0.235 90 S C 1.409 175.819 174.600 -0.317 0.000 0.997 90 S CA 0.300 58.338 58.200 -0.270 0.000 0.949 90 S CB -0.880 62.091 63.200 -0.381 0.000 0.766 90 S HN 0.611 nan 8.310 nan 0.000 0.517 91 Y N 1.332 121.678 120.300 0.076 0.000 2.516 91 Y HA 0.255 4.814 4.550 0.016 0.000 0.291 91 Y C 1.209 177.156 175.900 0.079 0.000 1.131 91 Y CA 0.177 58.327 58.100 0.082 0.000 1.281 91 Y CB -0.782 37.740 38.460 0.104 0.000 1.013 91 Y HN 0.275 nan 8.280 nan 0.000 0.554 92 Q N 0.098 119.993 119.800 0.159 0.000 2.468 92 Q HA -0.197 4.157 4.340 0.023 0.000 0.289 92 Q C -1.080 175.008 176.000 0.147 0.000 1.299 92 Q CA 0.309 56.181 55.803 0.116 0.000 0.838 92 Q CB -1.945 26.837 28.738 0.074 0.000 1.195 92 Q HN 0.435 nan 8.270 nan 0.000 0.456 93 L N -0.012 121.324 121.223 0.188 0.000 2.354 93 L HA 0.613 4.967 4.340 0.023 0.000 0.269 93 L C -2.013 174.961 176.870 0.173 0.000 1.005 93 L CA -2.483 52.476 54.840 0.198 0.000 0.819 93 L CB 1.414 43.605 42.059 0.220 0.000 1.311 93 L HN -0.144 nan 8.230 nan 0.000 0.423 94 P HA 0.076 nan 4.420 nan 0.000 0.264 94 P C -0.980 176.432 177.300 0.187 0.000 1.193 94 P CA -0.038 63.121 63.100 0.099 0.000 0.763 94 P CB 0.607 32.384 31.700 0.128 0.000 0.810 95 V N 5.166 124.999 119.914 -0.135 0.000 2.487 95 V HA 0.344 4.478 4.120 0.023 0.000 0.298 95 V C -0.048 175.874 176.094 -0.286 0.000 1.028 95 V CA -0.473 61.831 62.300 0.007 0.000 0.860 95 V CB 1.215 33.143 31.823 0.175 0.000 0.991 95 V HN 0.604 nan 8.190 nan 0.000 0.427 96 H N 4.622 123.873 119.070 0.302 0.000 2.690 96 H HA 0.780 5.350 4.556 0.023 0.000 0.368 96 H C -1.214 174.203 175.328 0.148 0.000 1.150 96 H CA -0.599 55.577 56.048 0.214 0.000 1.174 96 H CB 2.502 32.329 29.762 0.109 0.000 1.684 96 H HN 0.390 nan 8.280 nan 0.000 0.538 97 L N 1.341 122.687 121.223 0.206 0.000 2.350 97 L HA 0.499 4.852 4.340 0.023 0.000 0.260 97 L C -0.234 176.635 176.870 -0.002 0.000 1.015 97 L CA -0.669 54.180 54.840 0.014 0.000 0.821 97 L CB 2.130 44.121 42.059 -0.113 0.000 1.370 97 L HN 0.518 nan 8.230 nan 0.000 0.416 98 E N 0.656 120.818 120.200 -0.063 0.000 2.392 98 E HA 0.306 4.670 4.350 0.023 0.000 0.279 98 E C -1.433 175.112 176.600 -0.091 0.000 0.964 98 E CA -0.707 55.656 56.400 -0.062 0.000 0.777 98 E CB 1.621 31.293 29.700 -0.047 0.000 1.249 98 E HN 0.518 nan 8.360 nan 0.000 0.449 99 N N 1.513 120.163 118.700 -0.083 0.000 2.479 99 N HA -0.054 4.700 4.740 0.023 0.000 0.257 99 N C 0.344 175.809 175.510 -0.076 0.000 1.232 99 N CA 0.484 53.482 53.050 -0.087 0.000 0.920 99 N CB 0.836 39.277 38.487 -0.075 0.000 1.105 99 N HN 0.593 nan 8.380 nan 0.000 0.444 100 D N 3.132 123.485 120.400 -0.079 0.000 2.117 100 D HA -0.166 4.488 4.640 0.023 0.000 0.197 100 D C 1.591 177.870 176.300 -0.035 0.000 0.987 100 D CA 1.632 55.593 54.000 -0.066 0.000 0.829 100 D CB -0.531 40.226 40.800 -0.073 0.000 0.961 100 D HN 0.537 nan 8.370 nan 0.000 0.460 101 A N 0.359 123.164 122.820 -0.025 0.000 1.930 101 A HA -0.158 4.176 4.320 0.023 0.000 0.217 101 A C 2.072 179.661 177.584 0.008 0.000 1.175 101 A CA 1.342 53.382 52.037 0.006 0.000 0.627 101 A CB -0.577 18.429 19.000 0.010 0.000 0.815 101 A HN 0.132 nan 8.150 nan 0.000 0.443 102 N N 0.141 118.831 118.700 -0.018 0.000 2.084 102 N HA -0.149 4.605 4.740 0.023 0.000 0.190 102 N C 1.705 177.205 175.510 -0.017 0.000 1.030 102 N CA 1.552 54.590 53.050 -0.020 0.000 0.849 102 N CB -0.990 37.470 38.487 -0.045 0.000 1.012 102 N HN 0.512 nan 8.380 nan 0.000 0.423 103 C N 0.233 119.517 119.300 -0.028 0.000 2.367 103 C HA -0.113 4.361 4.460 0.023 0.000 0.276 103 C C 2.830 177.828 174.990 0.014 0.000 1.195 103 C CA 0.675 59.678 59.018 -0.025 0.000 1.756 103 C CB -1.088 26.625 27.740 -0.044 0.000 2.046 103 C HN 0.244 nan 8.230 nan 0.000 0.453 104 V N 1.232 121.166 119.914 0.034 0.000 2.282 104 V HA -0.188 3.946 4.120 0.023 0.000 0.249 104 V C 2.652 178.807 176.094 0.102 0.000 1.057 104 V CA 2.505 64.855 62.300 0.084 0.000 1.032 104 V CB -1.628 30.251 31.823 0.092 0.000 0.645 104 V HN 0.707 nan 8.190 nan 0.000 0.447 105 G N -0.455 108.394 108.800 0.081 0.000 2.446 105 G HA2 -0.242 3.732 3.960 0.023 0.000 0.217 105 G HA3 -0.242 3.732 3.960 0.023 0.000 0.217 105 G C 1.598 176.535 174.900 0.062 0.000 1.168 105 G CA 1.086 46.236 45.100 0.085 0.000 0.771 105 G HN 0.473 nan 8.290 nan 0.000 0.551 106 L N 1.502 122.736 121.223 0.017 0.000 2.141 106 L HA -0.096 4.258 4.340 0.023 0.000 0.209 106 L C 3.318 180.191 176.870 0.005 0.000 1.094 106 L CA 1.285 56.102 54.840 -0.037 0.000 0.763 106 L CB -0.385 41.615 42.059 -0.098 0.000 0.908 106 L HN 0.462 nan 8.230 nan 0.000 0.437 107 S N -0.662 115.083 115.700 0.075 0.000 2.402 107 S HA -0.228 4.256 4.470 0.023 0.000 0.233 107 S C 1.708 176.455 174.600 0.244 0.000 1.030 107 S CA 1.159 59.461 58.200 0.170 0.000 1.003 107 S CB -0.361 62.986 63.200 0.244 0.000 0.813 107 S HN 0.413 nan 8.310 nan 0.000 0.477 108 E N 1.325 121.644 120.200 0.199 0.000 2.265 108 E HA 0.014 4.378 4.350 0.023 0.000 0.196 108 E C 1.958 178.684 176.600 0.209 0.000 0.996 108 E CA 0.671 57.199 56.400 0.214 0.000 0.832 108 E CB -0.407 29.420 29.700 0.211 0.000 0.756 108 E HN 0.614 nan 8.360 nan 0.000 0.491 109 L N -0.032 121.290 121.223 0.164 0.000 2.217 109 L HA -0.151 4.203 4.340 0.023 0.000 0.211 109 L C 2.348 179.425 176.870 0.345 0.000 1.107 109 L CA 0.208 55.184 54.840 0.226 0.000 0.783 109 L CB -0.238 41.874 42.059 0.087 0.000 0.919 109 L HN 0.133 nan 8.230 nan 0.000 0.442 110 L N 0.118 121.513 121.223 0.285 0.000 2.017 110 L HA -0.145 4.209 4.340 0.023 0.000 0.208 110 L C 2.679 179.622 176.870 0.121 0.000 1.073 110 L CA 2.109 57.117 54.840 0.280 0.000 0.745 110 L CB -0.800 41.389 42.059 0.218 0.000 0.894 110 L HN 0.161 nan 8.230 nan 0.000 0.432 111 A N -2.124 120.707 122.820 0.019 0.000 1.969 111 A HA -0.126 4.208 4.320 0.023 0.000 0.218 111 A C 0.646 177.926 177.584 -0.508 0.000 1.169 111 A CA 1.222 53.064 52.037 -0.326 0.000 0.635 111 A CB -0.451 18.231 19.000 -0.530 0.000 0.810 111 A HN 0.598 nan 8.150 nan 0.000 0.445 112 H N -1.430 117.686 119.070 0.077 0.000 2.429 112 H HA 0.195 4.765 4.556 0.023 0.000 0.231 112 H C -2.304 173.091 175.328 0.111 0.000 1.416 112 H CA -1.402 54.686 56.048 0.067 0.000 1.443 112 H CB 0.585 30.376 29.762 0.048 0.000 1.591 112 H HN 0.331 nan 8.280 nan 0.000 0.507 113 P HA -0.087 nan 4.420 nan 0.000 0.234 113 P C 0.400 177.813 177.300 0.188 0.000 1.167 113 P CA 0.785 64.019 63.100 0.225 0.000 0.763 113 P CB 0.383 32.145 31.700 0.103 0.000 0.835 114 E N -0.633 119.656 120.200 0.149 0.000 2.479 114 E HA 0.120 4.484 4.350 0.023 0.000 0.193 114 E C 0.660 177.323 176.600 0.104 0.000 1.049 114 E CA -0.143 56.321 56.400 0.107 0.000 0.870 114 E CB -0.530 29.216 29.700 0.077 0.000 0.944 114 E HN 0.257 nan 8.360 nan 0.000 0.492 115 L N 1.742 123.043 121.223 0.131 0.000 2.455 115 L HA -0.000 4.354 4.340 0.023 0.000 0.272 115 L C 1.372 178.295 176.870 0.088 0.000 1.174 115 L CA 0.116 55.012 54.840 0.093 0.000 0.869 115 L CB 0.734 42.855 42.059 0.104 0.000 1.130 115 L HN 0.084 nan 8.230 nan 0.000 0.474 116 E N 1.631 121.864 120.200 0.056 0.000 2.182 116 E HA 0.169 4.532 4.350 0.023 0.000 0.195 116 E C -0.223 176.398 176.600 0.036 0.000 0.933 116 E CA 0.589 57.017 56.400 0.048 0.000 0.940 116 E CB 0.415 30.133 29.700 0.030 0.000 0.945 116 E HN 0.557 nan 8.360 nan 0.000 0.477 117 N N 0.591 119.303 118.700 0.021 0.000 2.407 117 N HA 0.536 5.290 4.740 0.023 0.000 0.277 117 N C -0.969 174.551 175.510 0.018 0.000 0.995 117 N CA -0.128 52.931 53.050 0.016 0.000 0.903 117 N CB 2.320 40.805 38.487 -0.002 0.000 1.218 117 N HN 0.008 nan 8.380 nan 0.000 0.487 118 A N 0.851 123.693 122.820 0.038 0.000 2.549 118 A HA 0.863 5.197 4.320 0.023 0.000 0.297 118 A C -1.283 176.354 177.584 0.089 0.000 1.061 118 A CA -0.704 51.360 52.037 0.046 0.000 0.690 118 A CB 1.612 20.642 19.000 0.050 0.000 1.287 118 A HN 0.638 nan 8.150 nan 0.000 0.402 119 A N -0.015 122.863 122.820 0.097 0.000 2.355 119 A HA 0.742 5.076 4.320 0.023 0.000 0.324 119 A C -0.531 177.163 177.584 0.184 0.000 1.117 119 A CA -0.403 51.749 52.037 0.191 0.000 0.785 119 A CB 1.079 20.160 19.000 0.135 0.000 1.254 119 A HN 2.059 nan 8.150 nan 0.000 0.453 120 C N 2.035 121.509 119.300 0.289 0.000 2.441 120 C HA 0.741 5.214 4.460 0.023 0.000 0.318 120 C C -1.011 174.180 174.990 0.335 0.000 1.222 120 C CA -0.238 58.921 59.018 0.235 0.000 1.474 120 C CB 0.318 28.167 27.740 0.182 0.000 2.125 120 C HN 0.715 nan 8.230 nan 0.000 0.479 121 V N 6.917 126.983 119.914 0.254 0.000 2.407 121 V HA 0.392 4.525 4.120 0.023 0.000 0.291 121 V C -0.230 175.968 176.094 0.174 0.000 1.018 121 V CA -0.409 62.066 62.300 0.291 0.000 0.842 121 V CB 1.583 33.549 31.823 0.238 0.000 0.996 121 V HN 0.727 nan 8.190 nan 0.000 0.426 122 V N 6.807 126.813 119.914 0.153 0.000 2.348 122 V HA 0.430 4.563 4.120 0.023 0.000 0.270 122 V C 0.068 176.178 176.094 0.027 0.000 1.037 122 V CA -0.232 62.121 62.300 0.088 0.000 0.872 122 V CB 1.151 33.025 31.823 0.084 0.000 1.002 122 V HN 0.667 nan 8.190 nan 0.000 0.464 123 I N 5.040 125.598 120.570 -0.021 0.000 2.307 123 I HA 0.623 4.807 4.170 0.023 0.000 0.289 123 I C 0.927 176.980 176.117 -0.106 0.000 1.021 123 I CA 0.267 61.507 61.300 -0.100 0.000 1.224 123 I CB 1.069 38.978 38.000 -0.151 0.000 1.376 123 I HN 0.740 nan 8.210 nan 0.000 0.470 124 G N 2.809 111.559 108.800 -0.083 0.000 3.340 124 G HA2 0.158 4.132 3.960 0.023 0.000 0.176 124 G HA3 0.158 4.132 3.960 0.023 0.000 0.176 124 G C 0.992 175.852 174.900 -0.068 0.000 1.103 124 G CA 0.573 45.634 45.100 -0.065 0.000 0.779 124 G HN 0.442 nan 8.290 nan 0.000 0.673 125 T N -1.546 112.984 114.554 -0.041 0.000 2.720 125 T HA 0.257 4.621 4.350 0.023 0.000 0.268 125 T C 1.340 176.013 174.700 -0.045 0.000 1.037 125 T CA 1.849 63.928 62.100 -0.034 0.000 1.144 125 T CB -0.541 68.319 68.868 -0.013 0.000 0.864 125 T HN 0.928 nan 8.240 nan 0.000 0.444 126 G N 0.055 108.828 108.800 -0.046 0.000 3.217 126 G HA2 0.695 4.668 3.960 0.023 0.000 0.213 126 G HA3 0.695 4.668 3.960 0.023 0.000 0.213 126 G C -1.228 173.633 174.900 -0.066 0.000 1.294 126 G CA -1.132 43.933 45.100 -0.058 0.000 0.987 126 G HN 0.436 nan 8.290 nan 0.000 0.584 127 I N 0.842 121.383 120.570 -0.047 0.000 2.447 127 I HA 0.519 4.703 4.170 0.023 0.000 0.287 127 I C 0.344 176.509 176.117 0.080 0.000 1.023 127 I CA -0.577 60.711 61.300 -0.020 0.000 1.083 127 I CB 1.836 39.777 38.000 -0.098 0.000 1.245 127 I HN 0.612 nan 8.210 nan 0.000 0.434 128 G N 3.340 112.196 108.800 0.095 0.000 2.685 128 G HA2 0.877 4.851 3.960 0.023 0.000 0.298 128 G HA3 0.877 4.851 3.960 0.023 0.000 0.298 128 G C -0.742 174.262 174.900 0.174 0.000 1.277 128 G CA -0.771 44.395 45.100 0.110 0.000 0.986 128 G HN 0.790 nan 8.290 nan 0.000 0.487 129 G N -1.951 106.903 108.800 0.090 0.000 2.606 129 G HA2 0.868 4.842 3.960 0.023 0.000 0.300 129 G HA3 0.868 4.842 3.960 0.023 0.000 0.300 129 G C -1.118 173.764 174.900 -0.030 0.000 1.360 129 G CA 0.356 45.532 45.100 0.127 0.000 0.783 129 G HN 1.704 nan 8.290 nan 0.000 0.484 133 I N 5.659 126.257 120.570 0.046 0.000 2.498 133 I HA 0.353 4.537 4.170 0.023 0.000 0.290 133 I C -0.076 176.056 176.117 0.024 0.000 1.032 133 I CA -0.777 60.533 61.300 0.017 0.000 1.073 133 I CB 1.710 39.698 38.000 -0.021 0.000 1.251 133 I HN 0.639 nan 8.210 nan 0.000 0.426 134 N N 4.968 123.680 118.700 0.020 0.000 2.700 134 N HA -0.228 4.525 4.740 0.023 0.000 0.265 134 N C 1.169 176.707 175.510 0.047 0.000 0.975 134 N CA 1.278 54.346 53.050 0.031 0.000 0.800 134 N CB -1.004 37.498 38.487 0.025 0.000 0.908 134 N HN 1.142 nan 8.380 nan 0.000 0.551 135 G N -1.440 107.394 108.800 0.056 0.000 2.184 135 G HA2 -0.367 3.607 3.960 0.023 0.000 0.264 135 G HA3 -0.367 3.607 3.960 0.023 0.000 0.264 135 G C 0.138 175.057 174.900 0.032 0.000 0.975 135 G CA 0.719 45.866 45.100 0.078 0.000 0.642 135 G HN 0.590 nan 8.290 nan 0.000 0.536 136 R N -0.868 119.642 120.500 0.017 0.000 2.854 136 R HA 0.628 4.982 4.340 0.023 0.000 0.271 136 R C -0.297 176.003 176.300 -0.000 0.000 0.996 136 R CA -1.194 54.897 56.100 -0.016 0.000 0.961 136 R CB 1.499 31.795 30.300 -0.006 0.000 1.182 136 R HN 0.196 nan 8.270 nan 0.000 0.479 137 L N 2.384 123.589 121.223 -0.030 0.000 2.499 137 L HA 0.026 4.380 4.340 0.023 0.000 0.273 137 L C 0.262 177.153 176.870 0.036 0.000 1.195 137 L CA 0.648 55.483 54.840 -0.009 0.000 0.882 137 L CB -0.071 41.957 42.059 -0.051 0.000 1.133 137 L HN 0.408 nan 8.230 nan 0.000 0.483 138 H N 5.803 124.856 119.070 -0.029 0.000 2.597 138 H HA 0.293 4.862 4.556 0.023 0.000 0.303 138 H C 0.309 175.613 175.328 -0.039 0.000 1.057 138 H CA -0.452 55.579 56.048 -0.028 0.000 1.261 138 H CB 0.737 30.491 29.762 -0.014 0.000 1.397 138 H HN 0.758 nan 8.280 nan 0.000 0.461 139 R N 3.154 123.382 120.500 -0.453 0.000 2.128 139 R HA 0.160 4.514 4.340 0.023 0.000 0.211 139 R C 0.636 176.658 176.300 -0.464 0.000 1.067 139 R CA 0.568 56.453 56.100 -0.358 0.000 1.010 139 R CB 0.424 30.603 30.300 -0.202 0.000 0.922 139 R HN 0.852 nan 8.270 nan 0.000 0.457 140 G N 1.447 109.839 108.800 -0.680 0.000 2.716 140 G HA2 -0.270 3.704 3.960 0.023 0.000 0.686 140 G HA3 -0.270 3.704 3.960 0.023 0.000 0.686 140 G C 0.108 174.881 174.900 -0.211 0.000 1.337 140 G CA -0.013 44.851 45.100 -0.392 0.000 0.829 140 G HN 0.195 nan 8.290 nan 0.000 0.599 141 R N 0.325 120.719 120.500 -0.178 0.000 2.196 141 R HA -0.207 4.147 4.340 0.023 0.000 0.259 141 R C 1.624 177.634 176.300 -0.483 0.000 1.154 141 R CA 3.083 58.978 56.100 -0.342 0.000 0.976 141 R CB -0.565 29.457 30.300 -0.463 0.000 0.888 141 R HN 0.866 nan 8.270 nan 0.000 0.453 142 H N -2.493 116.532 119.070 -0.075 0.000 2.492 142 H HA 0.364 4.934 4.556 0.023 0.000 0.264 142 H C 0.529 175.806 175.328 -0.084 0.000 1.150 142 H CA 0.136 56.143 56.048 -0.067 0.000 0.962 142 H CB 0.652 30.375 29.762 -0.065 0.000 1.766 142 H HN 0.369 nan 8.280 nan 0.000 0.589 143 G N 1.290 110.067 108.800 -0.038 0.000 2.416 143 G HA2 -0.315 3.659 3.960 0.023 0.000 0.301 143 G HA3 -0.315 3.659 3.960 0.023 0.000 0.301 143 G C 0.538 175.398 174.900 -0.067 0.000 0.985 143 G CA 0.691 45.749 45.100 -0.070 0.000 0.934 143 G HN 0.539 nan 8.290 nan 0.000 0.513 144 L N 0.162 121.348 121.223 -0.062 0.000 2.769 144 L HA 0.310 4.664 4.340 0.023 0.000 0.240 144 L C 1.932 178.729 176.870 -0.121 0.000 1.163 144 L CA -0.039 54.742 54.840 -0.098 0.000 0.962 144 L CB 0.313 42.296 42.059 -0.127 0.000 1.258 144 L HN 0.335 nan 8.230 nan 0.000 0.513 145 G N -0.331 108.386 108.800 -0.138 0.000 2.225 145 G HA2 0.287 4.261 3.960 0.023 0.000 0.245 145 G HA3 0.287 4.261 3.960 0.023 0.000 0.245 145 G C 1.106 175.895 174.900 -0.186 0.000 1.249 145 G CA 0.499 45.531 45.100 -0.113 0.000 0.919 145 G HN 0.446 nan 8.290 nan 0.000 0.486 146 G N 1.658 110.269 108.800 -0.314 0.000 2.147 146 G HA2 -0.232 3.742 3.960 0.023 0.000 0.244 146 G HA3 -0.232 3.742 3.960 0.023 0.000 0.244 146 G C 0.387 174.772 174.900 -0.858 0.000 1.005 146 G CA 0.206 44.791 45.100 -0.857 0.000 0.713 146 G HN 0.695 nan 8.290 nan 0.000 0.515 147 E N 0.348 120.313 120.200 -0.393 0.000 2.148 147 E HA 0.275 4.639 4.350 0.023 0.000 0.308 147 E C 1.035 177.689 176.600 0.090 0.000 1.278 147 E CA -0.504 55.851 56.400 -0.075 0.000 1.368 147 E CB -0.403 29.320 29.700 0.039 0.000 1.229 147 E HN 0.421 nan 8.360 nan 0.000 0.494 148 F N 0.132 120.235 119.950 0.255 0.000 2.333 148 F HA -0.047 4.494 4.527 0.023 0.000 0.300 148 F C 2.358 178.418 175.800 0.434 0.000 1.083 148 F CA 0.881 59.061 58.000 0.299 0.000 1.395 148 F CB -0.702 38.532 39.000 0.391 0.000 1.056 148 F HN 0.334 nan 8.300 nan 0.000 0.529 149 G N -1.724 107.397 108.800 0.535 0.000 2.535 149 G HA2 -0.198 3.776 3.960 0.023 0.000 0.218 149 G HA3 -0.198 3.776 3.960 0.023 0.000 0.218 149 G C 0.463 175.507 174.900 0.241 0.000 1.122 149 G CA 0.213 45.530 45.100 0.361 0.000 0.769 149 G HN 0.232 nan 8.290 nan 0.000 0.549 153 T N 0.734 115.294 114.554 0.010 0.000 3.054 153 T HA 0.519 4.882 4.350 0.023 0.000 0.255 153 T C 0.238 174.938 174.700 -0.001 0.000 1.035 153 T CA -0.130 61.952 62.100 -0.031 0.000 0.941 153 T CB 0.072 68.924 68.868 -0.027 0.000 1.026 153 T HN 0.450 nan 8.240 nan 0.000 0.533 154 L N 1.103 122.338 121.223 0.020 0.000 2.327 154 L HA 0.808 5.162 4.340 0.023 0.000 0.258 154 L C -0.190 176.689 176.870 0.015 0.000 1.024 154 L CA -1.608 53.243 54.840 0.019 0.000 0.825 154 L CB 1.469 43.547 42.059 0.033 0.000 1.386 154 L HN 0.199 nan 8.230 nan 0.000 0.417 155 A N 2.247 125.074 122.820 0.011 0.000 2.524 155 A HA 0.485 4.819 4.320 0.023 0.000 0.250 155 A C -2.231 175.364 177.584 0.019 0.000 1.078 155 A CA -0.594 51.450 52.037 0.012 0.000 0.761 155 A CB -1.036 17.969 19.000 0.008 0.000 1.012 155 A HN 0.474 nan 8.150 nan 0.000 0.500 156 P HA 0.321 nan 4.420 nan 0.000 0.266 156 P C 0.368 177.679 177.300 0.019 0.000 1.195 156 P CA 0.851 63.966 63.100 0.024 0.000 0.768 156 P CB 1.144 32.859 31.700 0.026 0.000 0.838 157 A N 2.444 125.276 122.820 0.019 0.000 3.069 157 A HA 0.252 4.586 4.320 0.023 0.000 0.173 157 A C 1.328 178.922 177.584 0.015 0.000 0.939 157 A CA -0.240 51.806 52.037 0.016 0.000 1.472 157 A CB -0.309 18.701 19.000 0.016 0.000 2.157 157 A HN 0.343 nan 8.150 nan 0.000 0.821 158 E N 0.854 121.063 120.200 0.015 0.000 2.085 158 E HA -0.071 4.293 4.350 0.023 0.000 0.194 158 E C 0.200 176.808 176.600 0.014 0.000 0.994 158 E CA 1.133 57.541 56.400 0.013 0.000 0.801 158 E CB -0.170 29.538 29.700 0.013 0.000 0.743 158 E HN 0.395 nan 8.360 nan 0.000 0.453 159 K N 0.121 120.531 120.400 0.017 0.000 2.221 159 K HA 0.189 4.523 4.320 0.023 0.000 0.243 159 K C 0.867 177.480 176.600 0.022 0.000 0.968 159 K CA -0.566 55.732 56.287 0.018 0.000 0.846 159 K CB 1.787 34.299 32.500 0.019 0.000 1.141 159 K HN -0.128 nan 8.250 nan 0.000 0.434 160 L N 1.883 123.120 121.223 0.023 0.000 2.141 160 L HA -0.094 4.260 4.340 0.023 0.000 0.209 160 L C -0.123 176.771 176.870 0.039 0.000 1.094 160 L CA 1.699 56.558 54.840 0.032 0.000 0.763 160 L CB -0.629 41.450 42.059 0.033 0.000 0.908 160 L HN 0.732 nan 8.230 nan 0.000 0.437 161 N N 1.012 119.734 118.700 0.038 0.000 2.725 161 N HA -0.203 4.551 4.740 0.023 0.000 0.249 161 N C -0.552 175.003 175.510 0.075 0.000 1.103 161 N CA 1.021 54.102 53.050 0.051 0.000 0.707 161 N CB -2.182 36.332 38.487 0.045 0.000 1.043 161 N HN 0.762 nan 8.380 nan 0.000 0.553 162 N N -0.574 118.171 118.700 0.076 0.000 2.444 162 N HA -0.041 4.713 4.740 0.023 0.000 0.255 162 N C 1.199 176.824 175.510 0.191 0.000 1.255 162 N CA -0.230 52.891 53.050 0.118 0.000 0.933 162 N CB 0.533 39.060 38.487 0.066 0.000 1.143 162 N HN 0.147 nan 8.380 nan 0.000 0.453 163 W N 2.091 123.404 121.300 0.021 0.000 2.305 163 W HA -0.190 4.483 4.660 0.023 0.000 0.308 163 W C 2.227 178.755 176.519 0.014 0.000 1.226 163 W CA 1.645 59.005 57.345 0.026 0.000 1.253 163 W CB -0.982 28.513 29.460 0.057 0.000 1.146 163 W HN 0.612 nan 8.180 nan 0.000 0.507 164 S N -0.341 115.426 115.700 0.112 0.000 2.374 164 S HA -0.304 4.179 4.470 0.023 0.000 0.227 164 S C 1.711 176.277 174.600 -0.057 0.000 1.037 164 S CA 1.853 60.027 58.200 -0.043 0.000 1.024 164 S CB -0.484 62.684 63.200 -0.054 0.000 0.861 164 S HN 0.446 nan 8.310 nan 0.000 0.456 165 Q N -0.150 119.643 119.800 -0.012 0.000 2.167 165 Q HA 0.038 4.392 4.340 0.023 0.000 0.202 165 Q C 1.801 177.794 176.000 -0.012 0.000 0.970 165 Q CA 0.967 56.765 55.803 -0.009 0.000 0.855 165 Q CB -0.096 28.648 28.738 0.011 0.000 0.911 165 Q HN 0.490 nan 8.270 nan 0.000 0.438 166 L N -1.898 119.327 121.223 0.004 0.000 2.515 166 L HA 0.233 4.587 4.340 0.023 0.000 0.223 166 L C 1.504 178.339 176.870 -0.059 0.000 1.079 166 L CA 0.262 55.104 54.840 0.004 0.000 0.857 166 L CB 0.383 42.496 42.059 0.090 0.000 1.050 166 L HN -0.006 nan 8.230 nan 0.000 0.476 167 A N -0.688 122.031 122.820 -0.169 0.000 2.508 167 A HA 0.277 4.611 4.320 0.023 0.000 0.250 167 A C 0.903 178.314 177.584 -0.288 0.000 1.208 167 A CA -0.007 51.860 52.037 -0.284 0.000 0.960 167 A CB 0.101 18.707 19.000 -0.658 0.000 1.099 167 A HN 0.257 nan 8.150 nan 0.000 0.542 168 S N -1.093 114.476 115.700 -0.219 0.000 2.652 168 S HA 0.322 4.806 4.470 0.023 0.000 0.270 168 S C 1.061 175.582 174.600 -0.133 0.000 1.243 168 S CA 0.526 58.613 58.200 -0.188 0.000 0.999 168 S CB 0.747 63.859 63.200 -0.146 0.000 0.973 168 S HN 0.157 nan 8.310 nan 0.000 0.544 169 T N 1.540 116.010 114.554 -0.139 0.000 2.746 169 T HA 0.006 4.370 4.350 0.023 0.000 0.267 169 T C 2.044 176.705 174.700 -0.064 0.000 1.039 169 T CA 1.631 63.661 62.100 -0.117 0.000 1.142 169 T CB -1.107 67.666 68.868 -0.157 0.000 0.866 169 T HN 0.862 nan 8.240 nan 0.000 0.444 170 G N 2.380 111.146 108.800 -0.057 0.000 2.422 170 G HA2 -0.142 3.832 3.960 0.023 0.000 0.218 170 G HA3 -0.142 3.832 3.960 0.023 0.000 0.218 170 G C 0.988 175.878 174.900 -0.016 0.000 1.146 170 G CA 0.306 45.390 45.100 -0.026 0.000 0.769 170 G HN 0.380 nan 8.290 nan 0.000 0.547 174 R N 0.406 120.917 120.500 0.020 0.000 2.127 174 R HA -0.080 4.274 4.340 0.023 0.000 0.238 174 R C 1.899 178.214 176.300 0.024 0.000 1.134 174 R CA 2.217 58.331 56.100 0.024 0.000 0.975 174 R CB -0.910 29.408 30.300 0.031 0.000 0.865 174 R HN 0.760 nan 8.270 nan 0.000 0.447 175 Y N -0.040 120.199 120.300 -0.101 0.000 2.220 175 Y HA -0.100 4.464 4.550 0.023 0.000 0.291 175 Y C 1.934 177.720 175.900 -0.191 0.000 1.129 175 Y CA 1.145 59.174 58.100 -0.118 0.000 1.161 175 Y CB -0.044 38.356 38.460 -0.102 0.000 0.997 175 Y HN -0.193 nan 8.280 nan 0.000 0.522 176 V N 0.636 120.425 119.914 -0.208 0.000 2.427 176 V HA -0.302 3.832 4.120 0.023 0.000 0.248 176 V C 2.354 178.123 176.094 -0.542 0.000 1.051 176 V CA 1.957 63.933 62.300 -0.540 0.000 1.048 176 V CB -0.597 30.730 31.823 -0.827 0.000 0.666 176 V HN 0.457 nan 8.190 nan 0.000 0.456 177 I N -0.062 120.319 120.570 -0.316 0.000 2.127 177 I HA -0.302 3.882 4.170 0.023 0.000 0.241 177 I C 2.565 178.606 176.117 -0.127 0.000 1.075 177 I CA 1.882 63.113 61.300 -0.115 0.000 1.334 177 I CB -0.338 37.672 38.000 0.016 0.000 1.040 177 I HN 0.360 nan 8.210 nan 0.000 0.405 178 E N 0.452 120.561 120.200 -0.152 0.000 2.118 178 E HA -0.213 4.151 4.350 0.023 0.000 0.195 178 E C 2.108 178.596 176.600 -0.186 0.000 0.992 178 E CA 1.093 57.407 56.400 -0.143 0.000 0.804 178 E CB 0.169 29.788 29.700 -0.134 0.000 0.741 178 E HN 0.363 nan 8.360 nan 0.000 0.458 179 K N -0.230 119.990 120.400 -0.299 0.000 2.202 179 K HA 0.034 4.367 4.320 0.023 0.000 0.201 179 K C 2.303 178.807 176.600 -0.161 0.000 1.051 179 K CA 0.986 57.112 56.287 -0.268 0.000 0.977 179 K CB 0.019 32.267 32.500 -0.420 0.000 0.792 179 K HN 0.086 nan 8.250 nan 0.000 0.469 180 S N 0.352 115.949 115.700 -0.172 0.000 2.442 180 S HA -0.048 4.436 4.470 0.023 0.000 0.236 180 S C 1.647 176.277 174.600 0.050 0.000 1.007 180 S CA 1.247 59.431 58.200 -0.028 0.000 0.965 180 S CB -0.422 62.805 63.200 0.046 0.000 0.773 180 S HN 0.458 nan 8.310 nan 0.000 0.504 181 G N 1.585 110.386 108.800 0.002 0.000 2.179 181 G HA2 -0.251 3.723 3.960 0.023 0.000 0.260 181 G HA3 -0.251 3.723 3.960 0.023 0.000 0.260 181 G C 0.088 175.078 174.900 0.151 0.000 0.977 181 G CA 0.537 45.676 45.100 0.066 0.000 0.641 181 G HN 1.218 nan 8.290 nan 0.000 0.533 182 H N -2.623 116.538 119.070 0.151 0.000 2.977 182 H HA 0.665 5.235 4.556 0.023 0.000 0.350 182 H C 0.668 176.121 175.328 0.208 0.000 1.238 182 H CA 0.169 56.294 56.048 0.127 0.000 1.124 182 H CB 1.095 30.895 29.762 0.063 0.000 1.866 182 H HN 0.411 nan 8.280 nan 0.000 0.550 183 T N -2.296 112.428 114.554 0.283 0.000 3.145 183 T HA 0.028 4.392 4.350 0.023 0.000 0.255 183 T C 0.140 174.964 174.700 0.206 0.000 1.039 183 T CA -0.101 62.132 62.100 0.221 0.000 0.928 183 T CB -0.524 68.425 68.868 0.136 0.000 1.029 183 T HN 0.432 nan 8.240 nan 0.000 0.554 184 D N 1.122 121.653 120.400 0.217 0.000 2.563 184 D HA 0.328 4.982 4.640 0.023 0.000 0.222 184 D C -1.345 174.767 176.300 -0.314 0.000 1.145 184 D CA -0.444 53.536 54.000 -0.032 0.000 1.001 184 D CB -0.343 40.376 40.800 -0.135 0.000 1.049 184 D HN 0.482 nan 8.370 nan 0.000 0.515 185 W N 1.629 122.975 121.300 0.077 0.000 3.217 185 W HA 0.314 4.988 4.660 0.023 0.000 0.323 185 W C -0.675 175.863 176.519 0.032 0.000 1.216 185 W CA -0.825 56.546 57.345 0.044 0.000 1.194 185 W CB 1.496 30.954 29.460 -0.002 0.000 1.397 185 W HN 0.110 nan 8.180 nan 0.000 0.537 186 D N -0.893 119.710 120.400 0.339 0.000 2.752 186 D HA 0.429 5.083 4.640 0.023 0.000 0.313 186 D C 0.959 177.374 176.300 0.191 0.000 1.225 186 D CA -0.412 53.709 54.000 0.202 0.000 0.976 186 D CB 0.349 41.216 40.800 0.112 0.000 1.443 186 D HN 0.417 nan 8.370 nan 0.000 0.515 187 G N -0.492 108.363 108.800 0.092 0.000 2.418 187 G HA2 -0.300 3.674 3.960 0.023 0.000 0.217 187 G HA3 -0.300 3.674 3.960 0.023 0.000 0.217 187 G C 1.492 176.456 174.900 0.107 0.000 1.158 187 G CA 1.102 46.243 45.100 0.067 0.000 0.771 187 G HN 0.469 nan 8.290 nan 0.000 0.545 188 R N 0.405 120.939 120.500 0.057 0.000 2.115 188 R HA 0.088 4.441 4.340 0.023 0.000 0.230 188 R C 2.393 178.795 176.300 0.171 0.000 1.111 188 R CA 1.514 57.652 56.100 0.064 0.000 0.976 188 R CB -0.257 30.054 30.300 0.019 0.000 0.870 188 R HN 0.347 nan 8.270 nan 0.000 0.445 189 K N -0.013 120.511 120.400 0.207 0.000 2.103 189 K HA -0.043 4.290 4.320 0.023 0.000 0.204 189 K C 1.850 178.693 176.600 0.406 0.000 1.052 189 K CA 1.287 57.736 56.287 0.270 0.000 0.945 189 K CB -0.032 32.625 32.500 0.261 0.000 0.722 189 K HN 0.166 nan 8.250 nan 0.000 0.443 190 I N 0.317 121.138 120.570 0.417 0.000 2.208 190 I HA -0.324 3.860 4.170 0.023 0.000 0.245 190 I C 1.857 178.104 176.117 0.217 0.000 1.097 190 I CA 1.361 62.828 61.300 0.279 0.000 1.363 190 I CB -0.319 37.754 38.000 0.122 0.000 1.051 190 I HN 0.181 nan 8.210 nan 0.000 0.413 191 Y N 1.075 121.434 120.300 0.099 0.000 2.181 191 Y HA -0.279 4.285 4.550 0.024 0.000 0.288 191 Y C 2.745 178.697 175.900 0.087 0.000 1.146 191 Y CA 1.552 59.700 58.100 0.079 0.000 1.164 191 Y CB -0.542 37.957 38.460 0.064 0.000 0.982 191 Y HN 0.224 nan 8.280 nan 0.000 0.515 192 Q N -0.493 119.444 119.800 0.229 0.000 2.046 192 Q HA -0.177 4.176 4.340 0.023 0.000 0.200 192 Q C 2.077 178.157 176.000 0.133 0.000 0.975 192 Q CA 1.392 57.289 55.803 0.156 0.000 0.836 192 Q CB -0.074 28.746 28.738 0.136 0.000 0.896 192 Q HN 0.342 nan 8.270 nan 0.000 0.428 193 E N 0.572 120.881 120.200 0.182 0.000 2.110 193 E HA -0.142 4.222 4.350 0.023 0.000 0.193 193 E C 1.888 178.551 176.600 0.104 0.000 0.988 193 E CA 1.157 57.666 56.400 0.181 0.000 0.804 193 E CB -0.288 29.618 29.700 0.344 0.000 0.745 193 E HN 0.360 nan 8.360 nan 0.000 0.458 194 A N 1.328 124.178 122.820 0.050 0.000 1.930 194 A HA -0.050 4.283 4.320 0.023 0.000 0.217 194 A C 2.390 179.965 177.584 -0.014 0.000 1.175 194 A CA 1.888 53.910 52.037 -0.025 0.000 0.627 194 A CB -0.532 18.386 19.000 -0.137 0.000 0.815 194 A HN 0.254 nan 8.150 nan 0.000 0.443 195 A N -0.421 122.404 122.820 0.007 0.000 2.019 195 A HA 0.233 4.567 4.320 0.023 0.000 0.219 195 A C 2.188 179.789 177.584 0.028 0.000 1.164 195 A CA 1.709 53.758 52.037 0.019 0.000 0.644 195 A CB -0.625 18.404 19.000 0.048 0.000 0.805 195 A HN 1.061 nan 8.150 nan 0.000 0.449 196 A N -2.296 120.549 122.820 0.041 0.000 2.251 196 A HA 0.445 4.778 4.320 0.023 0.000 0.209 196 A C 1.673 179.278 177.584 0.035 0.000 1.187 196 A CA 1.202 53.264 52.037 0.042 0.000 0.823 196 A CB -0.548 18.485 19.000 0.057 0.000 0.846 196 A HN 1.703 nan 8.150 nan 0.000 0.486 197 G N -0.413 108.403 108.800 0.028 0.000 2.316 197 G HA2 -0.237 3.736 3.960 0.023 0.000 0.203 197 G HA3 -0.237 3.736 3.960 0.023 0.000 0.203 197 G C 0.233 175.148 174.900 0.025 0.000 0.999 197 G CA 0.021 45.135 45.100 0.022 0.000 0.649 197 G HN 0.543 nan 8.290 nan 0.000 0.489 198 N N 2.056 120.782 118.700 0.042 0.000 2.418 198 N HA 0.075 4.829 4.740 0.023 0.000 0.277 198 N C 1.770 177.289 175.510 0.016 0.000 1.317 198 N CA 0.007 53.088 53.050 0.051 0.000 0.922 198 N CB 0.113 38.662 38.487 0.104 0.000 1.194 198 N HN 0.193 nan 8.380 nan 0.000 0.485 199 I N 3.640 124.216 120.570 0.010 0.000 2.226 199 I HA -0.268 3.916 4.170 0.023 0.000 0.245 199 I C 2.078 178.186 176.117 -0.015 0.000 1.100 199 I CA 0.792 62.089 61.300 -0.004 0.000 1.374 199 I CB -0.932 37.069 38.000 0.001 0.000 1.057 199 I HN 0.544 nan 8.210 nan 0.000 0.413 200 L N 0.456 121.664 121.223 -0.026 0.000 2.141 200 L HA -0.138 4.216 4.340 0.023 0.000 0.209 200 L C 2.560 179.390 176.870 -0.066 0.000 1.094 200 L CA 1.724 56.537 54.840 -0.045 0.000 0.763 200 L CB -0.732 41.267 42.059 -0.100 0.000 0.908 200 L HN 0.163 nan 8.230 nan 0.000 0.437 201 C N -0.292 118.941 119.300 -0.112 0.000 2.453 201 C HA -0.145 4.329 4.460 0.023 0.000 0.277 201 C C 2.694 177.620 174.990 -0.107 0.000 1.262 201 C CA 0.979 59.915 59.018 -0.137 0.000 1.718 201 C CB -0.929 26.747 27.740 -0.107 0.000 2.031 201 C HN 0.639 nan 8.230 nan 0.000 0.480 202 Q N 0.514 120.263 119.800 -0.084 0.000 2.096 202 Q HA -0.262 4.092 4.340 0.023 0.000 0.208 202 Q C 2.068 178.022 176.000 -0.076 0.000 0.993 202 Q CA 1.976 57.724 55.803 -0.091 0.000 0.862 202 Q CB -0.202 28.501 28.738 -0.060 0.000 0.915 202 Q HN 0.722 nan 8.270 nan 0.000 0.416 203 E N -0.042 120.135 120.200 -0.039 0.000 2.072 203 E HA -0.125 4.239 4.350 0.023 0.000 0.190 203 E C 2.007 178.579 176.600 -0.047 0.000 0.982 203 E CA 0.664 57.051 56.400 -0.021 0.000 0.803 203 E CB -0.118 29.603 29.700 0.035 0.000 0.755 203 E HN 0.358 nan 8.360 nan 0.000 0.453 204 A N 1.542 124.355 122.820 -0.012 0.000 1.892 204 A HA -0.215 4.119 4.320 0.023 0.000 0.218 204 A C 2.188 179.715 177.584 -0.095 0.000 1.188 204 A CA 1.272 53.263 52.037 -0.076 0.000 0.631 204 A CB -0.688 18.325 19.000 0.021 0.000 0.822 204 A HN 0.156 nan 8.150 nan 0.000 0.447 205 I N -0.797 119.723 120.570 -0.083 0.000 2.286 205 I HA -0.202 3.982 4.170 0.023 0.000 0.248 205 I C 2.646 178.741 176.117 -0.036 0.000 1.115 205 I CA 1.550 62.810 61.300 -0.067 0.000 1.392 205 I CB -0.277 37.589 38.000 -0.223 0.000 1.065 205 I HN 0.444 nan 8.210 nan 0.000 0.418 206 E N 1.603 121.766 120.200 -0.063 0.000 2.107 206 E HA -0.095 4.269 4.350 0.023 0.000 0.191 206 E C 1.206 177.783 176.600 -0.039 0.000 0.982 206 E CA 0.544 56.915 56.400 -0.048 0.000 0.809 206 E CB 0.269 29.936 29.700 -0.055 0.000 0.756 206 E HN 0.408 nan 8.360 nan 0.000 0.459 210 R N 1.713 122.280 120.500 0.111 0.000 2.090 210 R HA 0.142 4.496 4.340 0.023 0.000 0.228 210 R C 1.354 177.839 176.300 0.309 0.000 1.110 210 R CA 1.426 57.642 56.100 0.193 0.000 0.973 210 R CB -0.006 30.351 30.300 0.095 0.000 0.869 210 R HN 0.186 nan 8.270 nan 0.000 0.440 211 N N 0.661 119.494 118.700 0.220 0.000 2.216 211 N HA -0.121 4.633 4.740 0.023 0.000 0.183 211 N C 1.920 177.703 175.510 0.456 0.000 1.017 211 N CA 1.040 54.255 53.050 0.275 0.000 0.861 211 N CB -0.052 38.543 38.487 0.179 0.000 0.986 211 N HN 0.237 nan 8.380 nan 0.000 0.428 212 L N 1.138 122.550 121.223 0.316 0.000 2.012 212 L HA -0.148 4.206 4.340 0.023 0.000 0.210 212 L C 2.524 179.646 176.870 0.420 0.000 1.073 212 L CA 1.257 56.336 54.840 0.397 0.000 0.748 212 L CB -0.520 41.634 42.059 0.158 0.000 0.891 212 L HN 0.107 nan 8.230 nan 0.000 0.431 213 A N -0.777 122.205 122.820 0.271 0.000 1.978 213 A HA -0.287 4.047 4.320 0.023 0.000 0.220 213 A C 2.260 179.830 177.584 -0.023 0.000 1.170 213 A CA 1.957 54.112 52.037 0.197 0.000 0.636 213 A CB -0.549 18.666 19.000 0.358 0.000 0.810 213 A HN 0.559 nan 8.150 nan 0.000 0.448 214 Q N -0.773 118.975 119.800 -0.087 0.000 2.083 214 Q HA -0.052 4.302 4.340 0.023 0.000 0.198 214 Q C 2.039 177.812 176.000 -0.378 0.000 0.969 214 Q CA 1.443 56.959 55.803 -0.478 0.000 0.838 214 Q CB -0.454 28.107 28.738 -0.295 0.000 0.900 214 Q HN 0.527 nan 8.270 nan 0.000 0.436 215 G N 0.924 109.551 108.800 -0.289 0.000 2.403 215 G HA2 -0.156 3.818 3.960 0.023 0.000 0.216 215 G HA3 -0.156 3.818 3.960 0.023 0.000 0.216 215 G C 1.395 175.893 174.900 -0.670 0.000 1.154 215 G CA 0.394 44.961 45.100 -0.889 0.000 0.784 215 G HN 0.284 nan 8.290 nan 0.000 0.538 216 L N -0.092 120.998 121.223 -0.222 0.000 2.093 216 L HA 0.025 4.379 4.340 0.023 0.000 0.208 216 L C 2.809 179.563 176.870 -0.193 0.000 1.085 216 L CA 0.470 55.220 54.840 -0.150 0.000 0.755 216 L CB -0.343 41.724 42.059 0.013 0.000 0.904 216 L HN 0.169 nan 8.230 nan 0.000 0.435 217 L N -0.293 120.798 121.223 -0.219 0.000 2.131 217 L HA -0.205 4.149 4.340 0.023 0.000 0.210 217 L C 2.285 179.115 176.870 -0.066 0.000 1.092 217 L CA 0.838 55.565 54.840 -0.188 0.000 0.759 217 L CB -0.588 41.178 42.059 -0.489 0.000 0.903 217 L HN 0.340 nan 8.230 nan 0.000 0.435 218 N N 0.246 118.827 118.700 -0.199 0.000 2.120 218 N HA -0.135 4.619 4.740 0.023 0.000 0.188 218 N C 1.877 177.314 175.510 -0.121 0.000 1.024 218 N CA 1.338 54.294 53.050 -0.157 0.000 0.852 218 N CB -0.201 38.117 38.487 -0.282 0.000 1.003 218 N HN 0.295 nan 8.380 nan 0.000 0.424 219 I N 0.620 121.049 120.570 -0.235 0.000 2.202 219 I HA -0.277 3.907 4.170 0.023 0.000 0.242 219 I C 2.458 178.498 176.117 -0.127 0.000 1.091 219 I CA 0.986 62.141 61.300 -0.242 0.000 1.368 219 I CB -0.183 37.535 38.000 -0.470 0.000 1.058 219 I HN 0.080 nan 8.210 nan 0.000 0.410 220 Q N 0.664 120.393 119.800 -0.117 0.000 2.077 220 Q HA -0.241 4.113 4.340 0.023 0.000 0.206 220 Q C 1.912 177.803 176.000 -0.182 0.000 0.989 220 Q CA 2.139 57.853 55.803 -0.148 0.000 0.853 220 Q CB -0.471 28.163 28.738 -0.173 0.000 0.907 220 Q HN 0.579 nan 8.270 nan 0.000 0.418 221 Y N -1.361 118.904 120.300 -0.059 0.000 2.544 221 Y HA -0.003 4.561 4.550 0.023 0.000 0.286 221 Y C 1.406 177.287 175.900 -0.031 0.000 1.141 221 Y CA 0.022 58.110 58.100 -0.021 0.000 1.299 221 Y CB 0.410 38.884 38.460 0.023 0.000 1.030 221 Y HN 0.122 nan 8.280 nan 0.000 0.543 222 L N -0.742 120.521 121.223 0.067 0.000 2.221 222 L HA 0.019 4.373 4.340 0.023 0.000 0.202 222 L C 1.883 178.760 176.870 0.012 0.000 1.074 222 L CA 1.262 56.123 54.840 0.036 0.000 0.795 222 L CB -0.304 41.770 42.059 0.026 0.000 0.960 222 L HN 0.284 nan 8.230 nan 0.000 0.458 223 I N -5.459 115.108 120.570 -0.004 0.000 4.181 223 I HA 0.309 4.493 4.170 0.023 0.000 0.331 223 I C -0.052 176.042 176.117 -0.039 0.000 1.312 223 I CA -0.081 61.214 61.300 -0.009 0.000 1.146 223 I CB 0.249 38.269 38.000 0.033 0.000 1.074 223 I HN 0.069 nan 8.210 nan 0.000 0.402 224 D N 3.249 123.606 120.400 -0.072 0.000 2.904 224 D HA -0.112 4.542 4.640 0.023 0.000 0.231 224 D C -2.075 174.178 176.300 -0.078 0.000 1.185 224 D CA 0.283 54.216 54.000 -0.111 0.000 0.783 224 D CB -0.181 40.551 40.800 -0.114 0.000 0.961 224 D HN 0.428 nan 8.370 nan 0.000 0.409 225 P HA 0.248 nan 4.420 nan 0.000 0.277 225 P C 1.318 178.585 177.300 -0.055 0.000 1.240 225 P CA 0.137 63.212 63.100 -0.041 0.000 0.798 225 P CB 1.092 32.779 31.700 -0.021 0.000 0.979 226 G N 1.068 109.844 108.800 -0.040 0.000 2.422 226 G HA2 -0.029 3.944 3.960 0.023 0.000 0.218 226 G HA3 -0.029 3.944 3.960 0.023 0.000 0.218 226 G C 0.280 175.146 174.900 -0.056 0.000 1.146 226 G CA 0.705 45.778 45.100 -0.046 0.000 0.769 226 G HN 0.521 nan 8.290 nan 0.000 0.547 227 V N -0.175 119.708 119.914 -0.051 0.000 3.012 227 V HA 0.601 4.735 4.120 0.023 0.000 0.307 227 V C -1.543 174.529 176.094 -0.037 0.000 1.166 227 V CA -1.138 61.126 62.300 -0.059 0.000 0.974 227 V CB 2.307 34.076 31.823 -0.090 0.000 1.040 227 V HN 0.124 nan 8.190 nan 0.000 0.428 228 I N 4.461 125.009 120.570 -0.037 0.000 2.355 228 I HA 0.456 4.640 4.170 0.023 0.000 0.288 228 I C 0.136 176.258 176.117 0.009 0.000 0.999 228 I CA -0.103 61.190 61.300 -0.012 0.000 1.163 228 I CB 1.891 39.871 38.000 -0.033 0.000 1.316 228 I HN 0.492 nan 8.210 nan 0.000 0.454 229 S N 7.025 122.750 115.700 0.042 0.000 2.525 229 S HA 0.580 5.064 4.470 0.023 0.000 0.278 229 S C -0.221 174.436 174.600 0.095 0.000 1.234 229 S CA -0.608 57.630 58.200 0.063 0.000 1.058 229 S CB 0.898 64.148 63.200 0.083 0.000 0.983 229 S HN 0.350 nan 8.310 nan 0.000 0.495 230 L N 2.857 124.140 121.223 0.100 0.000 2.307 230 L HA 0.704 5.058 4.340 0.023 0.000 0.284 230 L C 0.771 177.716 176.870 0.125 0.000 1.023 230 L CA -0.500 54.420 54.840 0.134 0.000 0.810 230 L CB 1.351 43.520 42.059 0.184 0.000 1.231 230 L HN 0.763 nan 8.230 nan 0.000 0.423 231 G N 0.735 109.603 108.800 0.112 0.000 3.108 231 G HA2 0.784 4.757 3.960 0.023 0.000 0.268 231 G HA3 0.784 4.757 3.960 0.023 0.000 0.268 231 G C -0.349 174.578 174.900 0.045 0.000 1.361 231 G CA -0.457 44.704 45.100 0.102 0.000 1.047 231 G HN 0.929 nan 8.290 nan 0.000 0.540 232 G N -1.530 107.321 108.800 0.085 0.000 2.746 232 G HA2 0.151 4.125 3.960 0.023 0.000 0.685 232 G HA3 0.151 4.125 3.960 0.023 0.000 0.685 232 G C 1.047 175.741 174.900 -0.343 0.000 1.350 232 G CA 0.580 45.695 45.100 0.024 0.000 0.837 232 G HN 1.764 nan 8.290 nan 0.000 0.564 233 S N -0.521 114.909 115.700 -0.450 0.000 2.374 233 S HA -0.176 4.308 4.470 0.023 0.000 0.227 233 S C 2.476 176.777 174.600 -0.498 0.000 1.037 233 S CA 2.286 60.061 58.200 -0.708 0.000 1.024 233 S CB -0.347 62.716 63.200 -0.229 0.000 0.861 233 S HN 1.172 nan 8.310 nan 0.000 0.456 234 I N 1.475 121.766 120.570 -0.466 0.000 2.493 234 I HA -0.129 4.054 4.170 0.023 0.000 0.254 234 I C 2.257 178.013 176.117 -0.602 0.000 1.160 234 I CA 1.466 62.386 61.300 -0.633 0.000 1.445 234 I CB -0.297 37.163 38.000 -0.901 0.000 1.086 234 I HN 0.563 nan 8.210 nan 0.000 0.433 235 S N -0.167 115.306 115.700 -0.378 0.000 2.481 235 S HA -0.145 4.339 4.470 0.023 0.000 0.231 235 S C 1.712 176.314 174.600 0.003 0.000 0.996 235 S CA 0.387 58.596 58.200 0.014 0.000 0.942 235 S CB -0.280 62.958 63.200 0.063 0.000 0.768 235 S HN 0.478 nan 8.310 nan 0.000 0.520 236 Q N 1.634 121.351 119.800 -0.138 0.000 2.541 236 Q HA 0.177 4.531 4.340 0.023 0.000 0.215 236 Q C 0.093 176.051 176.000 -0.070 0.000 0.977 236 Q CA 0.396 56.137 55.803 -0.103 0.000 0.934 236 Q CB -0.717 27.920 28.738 -0.168 0.000 0.988 236 Q HN 0.623 nan 8.270 nan 0.000 0.521 237 N N 0.818 119.473 118.700 -0.075 0.000 2.444 237 N HA 0.154 4.907 4.740 0.023 0.000 0.262 237 N C -2.212 173.322 175.510 0.040 0.000 0.974 237 N CA -2.223 50.793 53.050 -0.056 0.000 0.933 237 N CB 1.730 40.100 38.487 -0.195 0.000 1.137 237 N HN -0.250 nan 8.380 nan 0.000 0.498 238 P HA -0.008 nan 4.420 nan 0.000 0.223 238 P C 0.274 177.619 177.300 0.075 0.000 1.151 238 P CA 0.803 63.935 63.100 0.053 0.000 0.787 238 P CB 0.509 32.231 31.700 0.037 0.000 0.788 239 D N -1.239 119.229 120.400 0.115 0.000 2.117 239 D HA -0.151 4.502 4.640 0.023 0.000 0.198 239 D C 1.624 178.096 176.300 0.286 0.000 0.982 239 D CA 0.931 55.049 54.000 0.195 0.000 0.828 239 D CB -0.985 39.991 40.800 0.294 0.000 0.967 239 D HN 0.129 nan 8.370 nan 0.000 0.464 240 F N 1.621 121.629 119.950 0.097 0.000 2.095 240 F HA -0.212 4.329 4.527 0.023 0.000 0.298 240 F C 1.996 177.827 175.800 0.051 0.000 1.104 240 F CA 1.198 59.245 58.000 0.078 0.000 1.232 240 F CB -0.155 38.732 39.000 -0.188 0.000 0.987 240 F HN -0.154 nan 8.300 nan 0.000 0.475 241 I N 0.506 121.016 120.570 -0.099 0.000 2.226 241 I HA -0.246 3.938 4.170 0.023 0.000 0.245 241 I C 2.308 178.305 176.117 -0.200 0.000 1.100 241 I CA 1.203 62.350 61.300 -0.256 0.000 1.374 241 I CB -1.508 36.459 38.000 -0.056 0.000 1.057 241 I HN 0.296 nan 8.210 nan 0.000 0.413 242 Q N 0.457 120.210 119.800 -0.079 0.000 2.167 242 Q HA -0.058 4.296 4.340 0.023 0.000 0.202 242 Q C 2.339 178.300 176.000 -0.065 0.000 0.970 242 Q CA 1.503 57.275 55.803 -0.051 0.000 0.855 242 Q CB -0.771 27.964 28.738 -0.006 0.000 0.911 242 Q HN 0.559 nan 8.270 nan 0.000 0.438 243 G N -0.023 108.740 108.800 -0.062 0.000 2.408 243 G HA2 -0.139 3.834 3.960 0.023 0.000 0.217 243 G HA3 -0.139 3.834 3.960 0.023 0.000 0.217 243 G C 1.591 176.426 174.900 -0.109 0.000 1.150 243 G CA 0.784 45.855 45.100 -0.049 0.000 0.776 243 G HN 0.269 nan 8.290 nan 0.000 0.542 244 V N 0.629 120.395 119.914 -0.248 0.000 2.358 244 V HA -0.135 3.999 4.120 0.023 0.000 0.246 244 V C 2.758 178.782 176.094 -0.118 0.000 1.047 244 V CA 2.145 64.306 62.300 -0.231 0.000 1.035 244 V CB -0.362 31.206 31.823 -0.426 0.000 0.658 244 V HN 0.332 nan 8.190 nan 0.000 0.452 245 K N 0.172 120.501 120.400 -0.118 0.000 2.097 245 K HA -0.195 4.139 4.320 0.023 0.000 0.205 245 K C 2.227 178.805 176.600 -0.038 0.000 1.050 245 K CA 1.339 57.586 56.287 -0.066 0.000 0.938 245 K CB -0.190 32.272 32.500 -0.064 0.000 0.718 245 K HN 0.194 nan 8.250 nan 0.000 0.442 246 K N 1.287 121.662 120.400 -0.042 0.000 2.097 246 K HA -0.049 4.285 4.320 0.023 0.000 0.205 246 K C 1.782 178.365 176.600 -0.028 0.000 1.050 246 K CA 1.399 57.667 56.287 -0.032 0.000 0.938 246 K CB -0.269 32.211 32.500 -0.034 0.000 0.718 246 K HN 0.129 nan 8.250 nan 0.000 0.442 247 A N -0.084 122.722 122.820 -0.023 0.000 1.969 247 A HA -0.049 4.285 4.320 0.023 0.000 0.218 247 A C 2.243 179.875 177.584 0.080 0.000 1.169 247 A CA 1.529 53.562 52.037 -0.007 0.000 0.635 247 A CB -0.557 18.455 19.000 0.020 0.000 0.810 247 A HN 0.115 nan 8.150 nan 0.000 0.445 248 V N -0.119 119.853 119.914 0.098 0.000 2.307 248 V HA -0.247 3.887 4.120 0.023 0.000 0.245 248 V C 2.446 178.596 176.094 0.094 0.000 1.045 248 V CA 2.155 64.532 62.300 0.128 0.000 1.024 248 V CB -0.709 31.131 31.823 0.029 0.000 0.651 248 V HN 0.665 nan 8.190 nan 0.000 0.449 249 E N -0.190 120.032 120.200 0.037 0.000 2.171 249 E HA -0.283 4.081 4.350 0.023 0.000 0.197 249 E C 1.832 178.452 176.600 0.033 0.000 0.997 249 E CA 1.552 57.969 56.400 0.029 0.000 0.810 249 E CB -0.052 29.651 29.700 0.004 0.000 0.738 249 E HN 0.596 nan 8.360 nan 0.000 0.467 250 D N -0.658 119.740 120.400 -0.004 0.000 2.183 250 D HA -0.106 4.548 4.640 0.023 0.000 0.203 250 D C 1.538 177.814 176.300 -0.040 0.000 0.969 250 D CA 0.619 54.581 54.000 -0.065 0.000 0.842 250 D CB -0.221 40.480 40.800 -0.164 0.000 0.957 250 D HN 0.149 nan 8.370 nan 0.000 0.484 251 F N 0.693 120.694 119.950 0.086 0.000 2.102 251 F HA -0.156 4.385 4.527 0.023 0.000 0.298 251 F C 2.479 178.458 175.800 0.297 0.000 1.105 251 F CA 0.565 58.694 58.000 0.215 0.000 1.239 251 F CB -0.780 38.275 39.000 0.090 0.000 0.991 251 F HN -0.167 nan 8.300 nan 0.000 0.474 252 V N 0.060 120.172 119.914 0.331 0.000 2.287 252 V HA -0.309 3.825 4.120 0.023 0.000 0.248 252 V C 1.974 178.210 176.094 0.238 0.000 1.053 252 V CA 2.193 64.666 62.300 0.288 0.000 1.027 252 V CB -0.605 31.301 31.823 0.139 0.000 0.646 252 V HN 0.237 nan 8.190 nan 0.000 0.447 253 D N 0.258 120.737 120.400 0.131 0.000 2.178 253 D HA -0.070 4.584 4.640 0.023 0.000 0.202 253 D C 2.107 178.413 176.300 0.011 0.000 0.974 253 D CA 1.532 55.566 54.000 0.057 0.000 0.841 253 D CB -0.218 40.589 40.800 0.013 0.000 0.953 253 D HN 0.475 nan 8.370 nan 0.000 0.478 254 A N -0.557 122.256 122.820 -0.011 0.000 2.016 254 A HA -0.034 4.300 4.320 0.023 0.000 0.217 254 A C 0.133 177.459 177.584 -0.430 0.000 1.162 254 A CA 0.542 52.425 52.037 -0.257 0.000 0.662 254 A CB -0.158 18.604 19.000 -0.397 0.000 0.812 254 A HN 0.156 nan 8.150 nan 0.000 0.450 255 Y N -1.069 119.318 120.300 0.145 0.000 2.328 255 Y HA 0.444 5.008 4.550 0.023 0.000 0.336 255 Y C 0.921 176.833 175.900 0.020 0.000 0.960 255 Y CA -0.738 57.399 58.100 0.062 0.000 1.134 255 Y CB 1.641 40.112 38.460 0.019 0.000 1.166 255 Y HN 0.206 nan 8.280 nan 0.000 0.464 256 E N 1.660 121.903 120.200 0.072 0.000 2.150 256 E HA -0.164 4.199 4.350 0.023 0.000 0.193 256 E C 1.268 177.872 176.600 0.007 0.000 0.985 256 E CA 1.440 57.861 56.400 0.036 0.000 0.814 256 E CB 0.290 29.996 29.700 0.009 0.000 0.752 256 E HN 0.801 nan 8.360 nan 0.000 0.466 257 E N -0.556 119.604 120.200 -0.068 0.000 2.164 257 E HA -0.210 4.154 4.350 0.023 0.000 0.206 257 E C -0.113 176.347 176.600 -0.232 0.000 1.032 257 E CA 1.340 57.611 56.400 -0.214 0.000 0.832 257 E CB -0.350 29.098 29.700 -0.419 0.000 0.742 257 E HN 0.407 nan 8.360 nan 0.000 0.460 258 Y N -0.408 119.898 120.300 0.009 0.000 2.402 258 Y HA 0.048 4.612 4.550 0.023 0.000 0.333 258 Y C 1.482 177.459 175.900 0.129 0.000 1.076 258 Y CA 0.100 58.230 58.100 0.050 0.000 1.299 258 Y CB 1.256 39.765 38.460 0.081 0.000 1.197 258 Y HN -0.064 nan 8.280 nan 0.000 0.517 259 T N 1.788 116.575 114.554 0.388 0.000 3.391 259 T HA 0.035 4.399 4.350 0.023 0.000 0.233 259 T C 0.219 175.039 174.700 0.201 0.000 0.960 259 T CA 0.439 62.681 62.100 0.237 0.000 1.342 259 T CB -0.403 68.570 68.868 0.175 0.000 1.124 259 T HN 0.392 nan 8.240 nan 0.000 0.396 260 V N 2.054 122.075 119.914 0.178 0.000 2.655 260 V HA 0.728 4.862 4.120 0.023 0.000 0.300 260 V C 0.098 176.231 176.094 0.066 0.000 1.044 260 V CA -0.842 61.489 62.300 0.051 0.000 1.095 260 V CB -0.100 31.670 31.823 -0.088 0.000 0.952 260 V HN 0.611 nan 8.190 nan 0.000 0.485 261 A N 6.254 129.085 122.820 0.017 0.000 2.312 261 A HA 0.843 5.177 4.320 0.023 0.000 0.326 261 A C -1.998 175.552 177.584 -0.056 0.000 1.172 261 A CA -1.894 50.135 52.037 -0.013 0.000 0.821 261 A CB 0.352 19.349 19.000 -0.006 0.000 1.166 261 A HN 0.913 nan 8.150 nan 0.000 0.493 262 P HA 0.096 nan 4.420 nan 0.000 0.266 262 P C -0.009 177.252 177.300 -0.064 0.000 1.195 262 P CA 0.093 63.143 63.100 -0.084 0.000 0.768 262 P CB 0.641 32.290 31.700 -0.084 0.000 0.838 263 V N 4.869 124.745 119.914 -0.064 0.000 2.470 263 V HA 0.257 4.391 4.120 0.023 0.000 0.276 263 V C -0.184 175.877 176.094 -0.056 0.000 1.040 263 V CA -0.133 62.133 62.300 -0.057 0.000 1.008 263 V CB -0.695 31.093 31.823 -0.058 0.000 0.990 263 V HN 0.316 nan 8.190 nan 0.000 0.477 264 I N 7.160 127.700 120.570 -0.050 0.000 2.474 264 I HA 0.579 4.763 4.170 0.023 0.000 0.294 264 I C -0.165 175.928 176.117 -0.040 0.000 1.005 264 I CA -0.394 60.880 61.300 -0.043 0.000 1.113 264 I CB 1.832 39.803 38.000 -0.049 0.000 1.289 264 I HN 0.865 nan 8.210 nan 0.000 0.436 265 Q N 5.325 125.110 119.800 -0.024 0.000 2.482 265 Q HA 0.748 5.102 4.340 0.023 0.000 0.286 265 Q C -1.554 174.458 176.000 0.020 0.000 1.007 265 Q CA -1.133 54.663 55.803 -0.013 0.000 0.801 265 Q CB 1.972 30.693 28.738 -0.028 0.000 1.455 265 Q HN 0.626 nan 8.270 nan 0.000 0.398 266 A N 1.051 123.891 122.820 0.033 0.000 2.477 266 A HA 0.343 4.676 4.320 0.023 0.000 0.246 266 A C 0.213 177.834 177.584 0.061 0.000 1.078 266 A CA -0.370 51.703 52.037 0.059 0.000 0.770 266 A CB 0.078 19.109 19.000 0.053 0.000 1.011 266 A HN 0.822 nan 8.150 nan 0.000 0.494 267 C N 2.155 121.503 119.300 0.080 0.000 2.550 267 C HA 0.049 4.522 4.460 0.023 0.000 0.406 267 C C 2.224 177.231 174.990 0.029 0.000 1.366 267 C CA 0.776 59.847 59.018 0.088 0.000 1.712 267 C CB -0.636 27.179 27.740 0.126 0.000 2.613 267 C HN 0.975 nan 8.230 nan 0.000 0.608 268 T N 1.377 115.896 114.554 -0.059 0.000 2.821 268 T HA -0.053 4.311 4.350 0.023 0.000 0.267 268 T C 0.231 174.732 174.700 -0.332 0.000 1.046 268 T CA 1.657 63.566 62.100 -0.319 0.000 1.139 268 T CB -0.133 68.291 68.868 -0.739 0.000 0.871 268 T HN 0.643 nan 8.240 nan 0.000 0.454 269 Y N -1.086 119.265 120.300 0.086 0.000 2.567 269 Y HA 0.547 5.112 4.550 0.024 0.000 0.333 269 Y C 0.969 176.986 175.900 0.195 0.000 1.106 269 Y CA -1.307 56.873 58.100 0.134 0.000 1.157 269 Y CB 1.421 39.983 38.460 0.170 0.000 1.277 269 Y HN 0.064 nan 8.280 nan 0.000 0.490 270 H N -0.574 118.661 119.070 0.276 0.000 1.762 270 H HA 0.301 4.871 4.556 0.024 0.000 0.147 270 H C 1.583 176.978 175.328 0.111 0.000 1.063 270 H CA 1.111 57.248 56.048 0.148 0.000 1.081 270 H CB -0.225 29.589 29.762 0.086 0.000 0.814 270 H HN 0.610 nan 8.280 nan 0.000 0.296 271 A N 0.342 123.110 122.820 -0.087 0.000 1.933 271 A HA -0.077 4.256 4.320 0.023 0.000 0.218 271 A C 0.996 178.500 177.584 -0.133 0.000 1.175 271 A CA 2.017 53.935 52.037 -0.197 0.000 0.628 271 A CB -0.246 18.740 19.000 -0.023 0.000 0.814 271 A HN 0.593 nan 8.150 nan 0.000 0.444 272 D N -1.182 119.198 120.400 -0.032 0.000 2.462 272 D HA 0.418 5.072 4.640 0.023 0.000 0.221 272 D C 1.556 177.761 176.300 -0.157 0.000 1.173 272 D CA 0.658 54.554 54.000 -0.175 0.000 0.831 272 D CB 0.328 40.940 40.800 -0.313 0.000 1.001 272 D HN 0.357 nan 8.370 nan 0.000 0.499 273 A N 1.104 123.935 122.820 0.018 0.000 1.940 273 A HA -0.230 4.104 4.320 0.023 0.000 0.219 273 A C 1.963 179.543 177.584 -0.006 0.000 1.176 273 A CA 1.275 53.376 52.037 0.106 0.000 0.631 273 A CB -0.212 18.896 19.000 0.181 0.000 0.814 273 A HN 0.114 nan 8.150 nan 0.000 0.446 274 N N 0.177 118.828 118.700 -0.081 0.000 2.188 274 N HA -0.074 4.680 4.740 0.023 0.000 0.184 274 N C 1.628 177.042 175.510 -0.161 0.000 1.018 274 N CA 1.254 54.242 53.050 -0.104 0.000 0.858 274 N CB -0.510 37.906 38.487 -0.118 0.000 0.989 274 N HN 0.537 nan 8.380 nan 0.000 0.426 275 L N -0.311 120.756 121.223 -0.260 0.000 1.976 275 L HA -0.181 4.173 4.340 0.023 0.000 0.209 275 L C 2.085 178.769 176.870 -0.310 0.000 1.071 275 L CA 1.288 55.914 54.840 -0.357 0.000 0.746 275 L CB -0.762 40.985 42.059 -0.521 0.000 0.890 275 L HN 0.090 nan 8.230 nan 0.000 0.432 276 Y N 0.378 120.532 120.300 -0.243 0.000 2.128 276 Y HA -0.186 4.378 4.550 0.023 0.000 0.284 276 Y C 2.616 178.419 175.900 -0.161 0.000 1.154 276 Y CA 1.348 59.293 58.100 -0.258 0.000 1.149 276 Y CB -1.393 36.769 38.460 -0.498 0.000 0.976 276 Y HN 0.125 nan 8.280 nan 0.000 0.505 277 G N -0.761 108.055 108.800 0.027 0.000 2.408 277 G HA2 -0.131 3.843 3.960 0.023 0.000 0.217 277 G HA3 -0.131 3.843 3.960 0.023 0.000 0.217 277 G C 1.906 176.779 174.900 -0.044 0.000 1.150 277 G CA 0.843 45.937 45.100 -0.010 0.000 0.776 277 G HN 0.485 nan 8.290 nan 0.000 0.542 278 A N 0.707 123.489 122.820 -0.064 0.000 1.933 278 A HA 0.078 4.412 4.320 0.023 0.000 0.218 278 A C 2.296 179.874 177.584 -0.009 0.000 1.175 278 A CA 1.281 53.284 52.037 -0.057 0.000 0.628 278 A CB -0.423 18.513 19.000 -0.106 0.000 0.814 278 A HN 0.347 nan 8.150 nan 0.000 0.444 279 L N 0.261 121.464 121.223 -0.032 0.000 1.970 279 L HA -0.155 4.198 4.340 0.023 0.000 0.212 279 L C 2.402 179.327 176.870 0.092 0.000 1.071 279 L CA 2.348 57.200 54.840 0.019 0.000 0.751 279 L CB -0.754 41.314 42.059 0.014 0.000 0.889 279 L HN 0.271 nan 8.230 nan 0.000 0.432 280 V N 0.611 120.526 119.914 0.003 0.000 2.490 280 V HA -0.274 3.860 4.120 0.023 0.000 0.250 280 V C 2.331 178.303 176.094 -0.203 0.000 1.061 280 V CA 1.898 64.094 62.300 -0.172 0.000 1.064 280 V CB -0.980 30.620 31.823 -0.371 0.000 0.670 280 V HN 0.572 nan 8.190 nan 0.000 0.461 281 N N -0.765 117.873 118.700 -0.103 0.000 2.142 281 N HA -0.240 4.514 4.740 0.023 0.000 0.186 281 N C 1.597 177.066 175.510 -0.068 0.000 1.023 281 N CA 1.810 54.796 53.050 -0.107 0.000 0.852 281 N CB -0.342 38.111 38.487 -0.056 0.000 0.998 281 N HN 0.574 nan 8.380 nan 0.000 0.424 282 W N 0.873 122.101 121.300 -0.119 0.000 2.335 282 W HA -0.077 4.591 4.660 0.012 0.000 0.311 282 W C 1.778 178.244 176.519 -0.089 0.000 1.213 282 W CA 1.455 58.757 57.345 -0.072 0.000 1.274 282 W CB -0.346 29.140 29.460 0.043 0.000 1.148 282 W HN 0.095 nan 8.180 nan 0.000 0.498 283 L N 0.109 121.535 121.223 0.337 0.000 2.046 283 L HA -0.267 4.086 4.340 0.023 0.000 0.208 283 L C 2.628 179.544 176.870 0.077 0.000 1.077 283 L CA 1.570 56.592 54.840 0.303 0.000 0.747 283 L CB -1.149 41.211 42.059 0.501 0.000 0.896 283 L HN 0.090 nan 8.230 nan 0.000 0.432 284 Q N -0.354 119.409 119.800 -0.061 0.000 2.119 284 Q HA -0.179 4.175 4.340 0.023 0.000 0.201 284 Q C 2.079 177.963 176.000 -0.195 0.000 0.972 284 Q CA 1.061 56.799 55.803 -0.109 0.000 0.847 284 Q CB -0.067 28.529 28.738 -0.238 0.000 0.903 284 Q HN 0.462 nan 8.270 nan 0.000 0.433 285 E N 0.633 120.605 120.200 -0.380 0.000 2.208 285 E HA -0.111 4.253 4.350 0.023 0.000 0.193 285 E C 1.388 177.707 176.600 -0.468 0.000 0.988 285 E CA 0.694 56.786 56.400 -0.514 0.000 0.828 285 E CB 0.159 29.253 29.700 -1.012 0.000 0.763 285 E HN 0.326 nan 8.360 nan 0.000 0.478 286 E N 0.577 120.468 120.200 -0.516 0.000 2.479 286 E HA 0.018 4.382 4.350 0.023 0.000 0.193 286 E C -0.109 176.379 176.600 -0.187 0.000 1.049 286 E CA -0.053 56.097 56.400 -0.415 0.000 0.870 286 E CB 0.109 29.352 29.700 -0.763 0.000 0.944 286 E HN 0.170 nan 8.360 nan 0.000 0.492 287 K N 0.511 120.845 120.400 -0.109 0.000 3.077 287 K HA -0.234 4.100 4.320 0.023 0.000 0.264 287 K C 0.122 176.746 176.600 0.040 0.000 1.008 287 K CA 0.468 56.751 56.287 -0.008 0.000 0.740 287 K CB -1.480 31.007 32.500 -0.021 0.000 1.273 287 K HN 0.210 nan 8.250 nan 0.000 0.477 288 Q N -0.385 119.468 119.800 0.089 0.000 2.206 288 Q HA 0.122 4.476 4.340 0.023 0.000 0.265 288 Q C -0.128 175.997 176.000 0.209 0.000 0.866 288 Q CA -0.357 55.527 55.803 0.136 0.000 1.073 288 Q CB 0.497 29.341 28.738 0.178 0.000 1.165 288 Q HN 0.417 nan 8.270 nan 0.000 0.465 289 W N 0.000 121.313 121.300 0.022 0.000 2.388 289 W HA 0.000 4.672 4.660 0.020 0.000 0.303 289 W CA 0.000 57.363 57.345 0.031 0.000 1.226 289 W CB 0.000 29.471 29.460 0.018 0.000 1.126 289 W HN 0.000 nan 8.180 nan 0.000 0.535