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 2q49_1_B DATA FIRST_RESID 15 DATA SEQUENCE KDIRIGLLGA SGYTGAEIVR LLANHPHFQV TLMTADRKAG QSMESVFPHL DATA SEQUENCE RAQKLPTLVS VKDADFSTVD AVFCCLPHGT TQEIIKELPT ALKIVDLSAD DATA SEQUENCE FRLRNIAEYE EWYGQPHKAV ELQKEVVYGL TEILREDIKK ARLVANPGCY DATA SEQUENCE PTTIQLPLVP LLKANLIKHE NIIIDAKSGV SGAGRGAKEA NLYSEIAEGI DATA SEQUENCE SSYGVTRHRH VPEIEQGLSD VAQSKVTVSF TPHLMPMIRG MQSTIYVEMA DATA SEQUENCE PGVRTEDLHQ QLKTSYEDEE FVKVLDEGVV PRTHNVRGSN YCHMSVFPDR DATA SEQUENCE IPGRAIIISV IDNLVKGASG QALQNLNIML GYPETTGLLH QPLFP 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 15 K HA 0.000 nan 4.320 nan 0.000 0.191 15 K C 0.000 176.680 176.600 0.134 0.000 0.988 15 K CA 0.000 56.353 56.287 0.110 0.000 0.838 15 K CB 0.000 32.564 32.500 0.107 0.000 1.064 16 D N 0.627 121.140 120.400 0.188 0.000 2.106 16 D HA -0.132 4.519 4.640 0.019 0.000 0.191 16 D C 0.736 177.132 176.300 0.159 0.000 0.997 16 D CA 1.577 55.691 54.000 0.189 0.000 0.834 16 D CB 0.180 41.141 40.800 0.269 0.000 0.956 16 D HN 0.228 nan 8.370 nan 0.000 0.448 17 I N 1.069 121.748 120.570 0.181 0.000 2.412 17 I HA 0.231 4.412 4.170 0.019 0.000 0.296 17 I C 0.496 176.646 176.117 0.055 0.000 0.987 17 I CA -0.512 60.843 61.300 0.091 0.000 1.180 17 I CB 1.565 39.562 38.000 -0.005 0.000 1.340 17 I HN -0.252 nan 8.210 nan 0.000 0.455 18 R N 5.633 126.133 120.500 -0.000 0.000 2.312 18 R HA 0.601 4.952 4.340 0.019 0.000 0.311 18 R C -0.716 175.561 176.300 -0.039 0.000 1.004 18 R CA -0.798 55.304 56.100 0.003 0.000 0.902 18 R CB 1.717 32.022 30.300 0.008 0.000 1.073 18 R HN 0.375 nan 8.270 nan 0.000 0.457 19 I N 1.644 122.211 120.570 -0.004 0.000 2.392 19 I HA 0.313 4.495 4.170 0.019 0.000 0.295 19 I C 0.783 176.927 176.117 0.045 0.000 0.985 19 I CA -0.495 60.803 61.300 -0.004 0.000 1.221 19 I CB 1.562 39.617 38.000 0.091 0.000 1.366 19 I HN 0.709 nan 8.210 nan 0.000 0.467 20 G N 6.294 115.121 108.800 0.045 0.000 2.437 20 G HA2 0.530 4.501 3.960 0.019 0.000 0.315 20 G HA3 0.530 4.501 3.960 0.019 0.000 0.315 20 G C -1.276 173.722 174.900 0.163 0.000 1.210 20 G CA -0.311 44.856 45.100 0.113 0.000 0.943 20 G HN 0.409 nan 8.290 nan 0.000 0.471 21 L N 3.444 124.771 121.223 0.173 0.000 2.280 21 L HA 0.647 4.999 4.340 0.019 0.000 0.287 21 L C -1.079 175.890 176.870 0.164 0.000 1.023 21 L CA -0.913 54.040 54.840 0.188 0.000 0.819 21 L CB 1.401 43.548 42.059 0.147 0.000 1.212 21 L HN 0.264 nan 8.230 nan 0.000 0.420 22 L N 6.013 127.337 121.223 0.168 0.000 2.265 22 L HA 0.712 5.063 4.340 0.019 0.000 0.289 22 L C 0.753 177.694 176.870 0.119 0.000 1.033 22 L CA -0.035 54.900 54.840 0.158 0.000 0.814 22 L CB 1.100 43.257 42.059 0.162 0.000 1.203 22 L HN 0.798 nan 8.230 nan 0.000 0.423 23 G N 2.771 111.635 108.800 0.106 0.000 2.742 23 G HA2 -0.021 3.950 3.960 0.019 0.000 0.257 23 G HA3 -0.021 3.950 3.960 0.019 0.000 0.257 23 G C 0.501 175.459 174.900 0.098 0.000 1.143 23 G CA -0.037 45.118 45.100 0.092 0.000 1.064 23 G HN 0.936 nan 8.290 nan 0.000 0.529 24 A N 0.083 122.968 122.820 0.107 0.000 2.278 24 A HA 0.547 4.878 4.320 0.019 0.000 0.212 24 A C 2.186 179.907 177.584 0.228 0.000 1.213 24 A CA 1.538 53.651 52.037 0.127 0.000 0.840 24 A CB -0.168 18.896 19.000 0.108 0.000 0.866 24 A HN 1.817 nan 8.150 nan 0.000 0.489 25 S N -1.153 114.668 115.700 0.203 0.000 2.593 25 S HA 0.367 4.849 4.470 0.019 0.000 0.217 25 S C 0.925 175.722 174.600 0.328 0.000 0.966 25 S CA 0.226 58.574 58.200 0.248 0.000 0.914 25 S CB -0.073 63.163 63.200 0.060 0.000 0.776 25 S HN 0.564 nan 8.310 nan 0.000 0.523 26 G N -0.362 108.602 108.800 0.273 0.000 2.597 26 G HA2 0.513 4.485 3.960 0.019 0.000 0.317 26 G HA3 0.513 4.485 3.960 0.019 0.000 0.317 26 G C -0.085 174.931 174.900 0.193 0.000 1.230 26 G CA -0.824 44.373 45.100 0.161 0.000 0.996 26 G HN 0.102 nan 8.290 nan 0.000 0.490 27 Y N 0.154 120.537 120.300 0.138 0.000 2.256 27 Y HA -0.172 4.388 4.550 0.015 0.000 0.288 27 Y C 3.248 179.095 175.900 -0.089 0.000 1.155 27 Y CA 1.556 59.642 58.100 -0.022 0.000 1.203 27 Y CB -1.089 37.377 38.460 0.010 0.000 0.980 27 Y HN 0.592 nan 8.280 nan 0.000 0.530 28 T N -3.038 111.582 114.554 0.111 0.000 2.674 28 T HA -0.121 4.240 4.350 0.019 0.000 0.265 28 T C 2.447 177.124 174.700 -0.039 0.000 1.039 28 T CA 1.389 63.504 62.100 0.025 0.000 1.150 28 T CB -1.150 67.741 68.868 0.039 0.000 0.864 28 T HN 0.317 nan 8.240 nan 0.000 0.427 29 G N 1.344 110.136 108.800 -0.012 0.000 2.418 29 G HA2 0.046 4.017 3.960 0.019 0.000 0.217 29 G HA3 0.046 4.017 3.960 0.019 0.000 0.217 29 G C 1.965 176.796 174.900 -0.116 0.000 1.158 29 G CA 1.029 46.108 45.100 -0.036 0.000 0.771 29 G HN 0.792 nan 8.290 nan 0.000 0.545 30 A N 0.673 123.361 122.820 -0.220 0.000 1.902 30 A HA -0.042 4.289 4.320 0.019 0.000 0.217 30 A C 2.250 179.705 177.584 -0.215 0.000 1.181 30 A CA 1.964 53.765 52.037 -0.393 0.000 0.623 30 A CB -0.340 18.150 19.000 -0.849 0.000 0.818 30 A HN 0.286 nan 8.150 nan 0.000 0.443 31 E N -0.066 120.032 120.200 -0.171 0.000 2.077 31 E HA -0.155 4.206 4.350 0.019 0.000 0.193 31 E C 2.076 178.568 176.600 -0.179 0.000 0.989 31 E CA 0.911 57.217 56.400 -0.157 0.000 0.800 31 E CB -0.373 29.244 29.700 -0.138 0.000 0.746 31 E HN 0.565 nan 8.360 nan 0.000 0.452 32 I N 0.750 121.191 120.570 -0.215 0.000 2.127 32 I HA -0.225 3.956 4.170 0.019 0.000 0.241 32 I C 2.567 178.566 176.117 -0.197 0.000 1.075 32 I CA 0.878 61.989 61.300 -0.315 0.000 1.334 32 I CB -1.334 36.422 38.000 -0.407 0.000 1.040 32 I HN -0.051 nan 8.210 nan 0.000 0.405 33 V N 1.086 120.918 119.914 -0.136 0.000 2.332 33 V HA -0.287 3.844 4.120 0.019 0.000 0.248 33 V C 2.786 178.840 176.094 -0.067 0.000 1.055 33 V CA 2.099 64.350 62.300 -0.082 0.000 1.038 33 V CB -0.851 30.923 31.823 -0.082 0.000 0.651 33 V HN 0.425 nan 8.190 nan 0.000 0.450 34 R N -0.177 120.272 120.500 -0.086 0.000 2.066 34 R HA -0.094 4.257 4.340 0.019 0.000 0.232 34 R C 2.291 178.571 176.300 -0.033 0.000 1.131 34 R CA 1.511 57.575 56.100 -0.061 0.000 0.955 34 R CB -0.262 29.991 30.300 -0.078 0.000 0.851 34 R HN 0.450 nan 8.270 nan 0.000 0.432 35 L N 0.626 121.818 121.223 -0.052 0.000 2.131 35 L HA -0.144 4.207 4.340 0.019 0.000 0.210 35 L C 2.146 179.089 176.870 0.121 0.000 1.092 35 L CA 0.943 55.809 54.840 0.043 0.000 0.759 35 L CB -0.159 41.881 42.059 -0.032 0.000 0.903 35 L HN 0.295 nan 8.230 nan 0.000 0.435 36 L N -1.044 120.215 121.223 0.060 0.000 2.558 36 L HA 0.046 4.398 4.340 0.019 0.000 0.225 36 L C 2.622 179.555 176.870 0.106 0.000 1.128 36 L CA 0.122 55.027 54.840 0.109 0.000 0.868 36 L CB -0.352 41.749 42.059 0.069 0.000 1.006 36 L HN 0.169 nan 8.230 nan 0.000 0.454 37 A N 0.729 123.594 122.820 0.074 0.000 1.851 37 A HA -0.195 4.136 4.320 0.019 0.000 0.216 37 A C 1.605 179.226 177.584 0.061 0.000 1.195 37 A CA 1.743 53.813 52.037 0.056 0.000 0.622 37 A CB -0.366 18.659 19.000 0.042 0.000 0.831 37 A HN 0.428 nan 8.150 nan 0.000 0.444 38 N N -0.206 118.537 118.700 0.072 0.000 2.327 38 N HA 0.022 4.773 4.740 0.019 0.000 0.231 38 N C -0.344 175.151 175.510 -0.025 0.000 1.130 38 N CA 0.022 53.084 53.050 0.020 0.000 0.845 38 N CB -0.077 38.417 38.487 0.012 0.000 1.073 38 N HN 0.533 nan 8.380 nan 0.000 0.496 39 H N 2.732 121.752 119.070 -0.083 0.000 2.782 39 H HA 0.140 4.708 4.556 0.019 0.000 0.285 39 H C -1.417 173.762 175.328 -0.249 0.000 1.093 39 H CA -1.581 54.361 56.048 -0.176 0.000 1.410 39 H CB 1.551 31.232 29.762 -0.136 0.000 1.439 39 H HN 0.034 nan 8.280 nan 0.000 0.469 40 P HA -0.183 nan 4.420 nan 0.000 0.218 40 P C 0.725 177.832 177.300 -0.323 0.000 1.148 40 P CA 1.465 64.329 63.100 -0.393 0.000 0.822 40 P CB 0.532 31.849 31.700 -0.638 0.000 0.784 41 H N -1.979 117.114 119.070 0.038 0.000 2.557 41 H HA 0.202 4.769 4.556 0.019 0.000 0.281 41 H C 0.553 175.898 175.328 0.029 0.000 0.990 41 H CA 0.072 56.071 56.048 -0.082 0.000 1.278 41 H CB -0.323 29.189 29.762 -0.416 0.000 1.451 41 H HN 0.113 nan 8.280 nan 0.000 0.516 42 F N 1.714 121.605 119.950 -0.098 0.000 2.420 42 F HA 0.447 4.986 4.527 0.019 0.000 0.342 42 F C 0.462 176.195 175.800 -0.111 0.000 1.113 42 F CA -1.460 56.387 58.000 -0.255 0.000 1.059 42 F CB 1.369 40.049 39.000 -0.533 0.000 1.128 42 F HN -0.072 nan 8.300 nan 0.000 0.475 43 Q N 2.998 122.882 119.800 0.141 0.000 2.337 43 Q HA 0.468 4.819 4.340 0.019 0.000 0.260 43 Q C -1.403 174.643 176.000 0.076 0.000 0.982 43 Q CA -0.518 55.341 55.803 0.093 0.000 0.734 43 Q CB 1.913 30.696 28.738 0.075 0.000 1.272 43 Q HN 0.527 nan 8.270 nan 0.000 0.461 44 V N 3.423 123.383 119.914 0.077 0.000 2.790 44 V HA -0.076 4.056 4.120 0.019 0.000 0.304 44 V C 1.234 177.357 176.094 0.048 0.000 1.142 44 V CA 1.919 64.260 62.300 0.069 0.000 1.282 44 V CB 0.637 32.498 31.823 0.063 0.000 0.877 44 V HN 1.045 nan 8.190 nan 0.000 0.504 45 T N 1.047 115.625 114.554 0.041 0.000 3.131 45 T HA 0.364 4.726 4.350 0.019 0.000 0.283 45 T C -0.450 174.260 174.700 0.016 0.000 0.906 45 T CA -0.143 61.972 62.100 0.025 0.000 0.882 45 T CB 0.235 69.115 68.868 0.020 0.000 1.208 45 T HN 0.370 nan 8.240 nan 0.000 0.561 46 L N 1.436 122.674 121.223 0.026 0.000 2.493 46 L HA 0.845 5.196 4.340 0.019 0.000 0.265 46 L C -1.966 174.929 176.870 0.043 0.000 0.954 46 L CA -0.889 53.959 54.840 0.013 0.000 0.844 46 L CB 2.153 44.208 42.059 -0.007 0.000 1.302 46 L HN 0.262 nan 8.230 nan 0.000 0.405 47 M N 3.237 122.856 119.600 0.033 0.000 2.421 47 M HA 0.562 5.053 4.480 0.019 0.000 0.287 47 M C -0.829 175.501 176.300 0.050 0.000 1.183 47 M CA -0.611 54.725 55.300 0.060 0.000 0.916 47 M CB 2.644 35.281 32.600 0.061 0.000 1.701 47 M HN 0.703 nan 8.290 nan 0.000 0.470 48 T N -0.682 113.918 114.554 0.077 0.000 2.908 48 T HA 0.929 5.290 4.350 0.019 0.000 0.290 48 T C -0.550 174.192 174.700 0.070 0.000 1.034 48 T CA -0.690 61.450 62.100 0.067 0.000 1.010 48 T CB 2.144 71.069 68.868 0.096 0.000 1.068 48 T HN 0.917 nan 8.240 nan 0.000 0.481 49 A N 2.215 125.067 122.820 0.053 0.000 2.881 49 A HA 0.391 4.723 4.320 0.019 0.000 0.265 49 A C 0.607 178.210 177.584 0.031 0.000 1.297 49 A CA -0.585 51.481 52.037 0.048 0.000 0.989 49 A CB -0.162 18.868 19.000 0.050 0.000 1.421 49 A HN 0.767 nan 8.150 nan 0.000 0.688 50 D N 1.088 121.507 120.400 0.033 0.000 2.192 50 D HA -0.239 4.413 4.640 0.019 0.000 0.189 50 D C 1.630 177.937 176.300 0.013 0.000 1.007 50 D CA 1.790 55.803 54.000 0.023 0.000 0.859 50 D CB 0.022 40.838 40.800 0.027 0.000 0.936 50 D HN 0.688 nan 8.370 nan 0.000 0.447 51 R N 0.192 120.698 120.500 0.011 0.000 2.397 51 R HA -0.044 4.307 4.340 0.019 0.000 0.213 51 R C 0.772 177.068 176.300 -0.007 0.000 1.102 51 R CA 0.797 56.897 56.100 0.000 0.000 1.040 51 R CB 0.121 30.419 30.300 -0.004 0.000 0.844 51 R HN 0.185 nan 8.270 nan 0.000 0.478 52 K N -0.876 119.522 120.400 -0.003 0.000 2.972 52 K HA 0.219 4.551 4.320 0.019 0.000 0.187 52 K C -0.972 175.627 176.600 -0.002 0.000 1.122 52 K CA -0.276 56.006 56.287 -0.009 0.000 1.080 52 K CB 1.599 34.087 32.500 -0.020 0.000 0.720 52 K HN 0.011 nan 8.250 nan 0.000 0.429 53 A N 0.171 122.992 122.820 0.001 0.000 2.498 53 A HA 0.490 4.821 4.320 0.019 0.000 0.239 53 A C 1.393 178.975 177.584 -0.003 0.000 1.068 53 A CA 1.301 53.339 52.037 0.001 0.000 0.766 53 A CB -0.195 18.806 19.000 0.001 0.000 1.003 53 A HN 0.656 nan 8.150 nan 0.000 0.497 54 G N 0.730 109.528 108.800 -0.003 0.000 2.320 54 G HA2 -0.250 3.721 3.960 0.019 0.000 0.242 54 G HA3 -0.250 3.721 3.960 0.019 0.000 0.242 54 G C 0.427 175.325 174.900 -0.004 0.000 1.033 54 G CA 0.614 45.711 45.100 -0.005 0.000 0.620 54 G HN 0.956 nan 8.290 nan 0.000 0.517 55 Q N 0.642 120.440 119.800 -0.004 0.000 2.471 55 Q HA 0.529 4.880 4.340 0.019 0.000 0.223 55 Q C 0.563 176.563 176.000 0.000 0.000 1.045 55 Q CA 0.446 56.246 55.803 -0.005 0.000 0.956 55 Q CB 0.997 29.728 28.738 -0.012 0.000 1.249 55 Q HN 0.334 nan 8.270 nan 0.000 0.549 56 S N -0.078 115.622 115.700 -0.000 0.000 2.632 56 S HA 0.139 4.621 4.470 0.019 0.000 0.271 56 S C 0.649 175.258 174.600 0.015 0.000 1.260 56 S CA -0.569 57.634 58.200 0.006 0.000 1.010 56 S CB 0.858 64.060 63.200 0.004 0.000 0.965 56 S HN 0.676 nan 8.310 nan 0.000 0.534 57 M N 2.580 122.196 119.600 0.027 0.000 2.229 57 M HA 0.081 4.573 4.480 0.019 0.000 0.264 57 M C 1.541 177.874 176.300 0.055 0.000 1.063 57 M CA 1.678 57.011 55.300 0.056 0.000 1.114 57 M CB -0.796 31.838 32.600 0.057 0.000 1.387 57 M HN 0.842 nan 8.290 nan 0.000 0.420 58 E N -0.796 119.421 120.200 0.028 0.000 2.268 58 E HA -0.134 4.228 4.350 0.019 0.000 0.195 58 E C 1.809 178.418 176.600 0.014 0.000 0.995 58 E CA 1.310 57.724 56.400 0.024 0.000 0.836 58 E CB -0.185 29.523 29.700 0.013 0.000 0.763 58 E HN 0.716 nan 8.360 nan 0.000 0.491 59 S N -0.412 115.286 115.700 -0.003 0.000 2.496 59 S HA -0.012 4.469 4.470 0.019 0.000 0.224 59 S C 1.883 176.442 174.600 -0.069 0.000 0.996 59 S CA 0.299 58.484 58.200 -0.026 0.000 0.927 59 S CB 0.279 63.465 63.200 -0.024 0.000 0.774 59 S HN 0.024 nan 8.310 nan 0.000 0.524 60 V N -0.802 119.059 119.914 -0.089 0.000 2.690 60 V HA 0.397 4.529 4.120 0.019 0.000 0.240 60 V C -0.075 175.748 176.094 -0.451 0.000 1.078 60 V CA 0.532 62.671 62.300 -0.269 0.000 1.102 60 V CB -0.357 31.328 31.823 -0.230 0.000 0.800 60 V HN 0.487 nan 8.190 nan 0.000 0.479 61 F N 1.737 121.716 119.950 0.049 0.000 2.564 61 F HA 0.444 4.982 4.527 0.019 0.000 0.368 61 F C -1.691 174.123 175.800 0.023 0.000 1.127 61 F CA -2.451 55.611 58.000 0.104 0.000 1.170 61 F CB 1.307 40.357 39.000 0.084 0.000 1.397 61 F HN 0.026 nan 8.300 nan 0.000 0.493 62 P HA -0.219 nan 4.420 nan 0.000 0.225 62 P C 1.384 178.758 177.300 0.122 0.000 1.148 62 P CA 1.518 64.687 63.100 0.116 0.000 0.779 62 P CB -0.230 31.525 31.700 0.091 0.000 0.780 63 H N -0.394 118.749 119.070 0.122 0.000 2.561 63 H HA 0.074 4.642 4.556 0.020 0.000 0.278 63 H C 1.275 176.638 175.328 0.058 0.000 1.014 63 H CA 0.374 56.468 56.048 0.077 0.000 1.211 63 H CB -0.875 28.928 29.762 0.069 0.000 1.365 63 H HN 0.206 nan 8.280 nan 0.000 0.594 64 L N 1.311 122.320 121.223 -0.357 0.000 2.607 64 L HA 0.130 4.482 4.340 0.019 0.000 0.228 64 L C 2.407 179.218 176.870 -0.097 0.000 1.123 64 L CA 0.126 54.793 54.840 -0.288 0.000 0.890 64 L CB 0.023 41.892 42.059 -0.317 0.000 1.103 64 L HN 0.175 nan 8.230 nan 0.000 0.468 65 R N 1.540 122.015 120.500 -0.042 0.000 2.211 65 R HA -0.142 4.209 4.340 0.019 0.000 0.240 65 R C 1.883 178.179 176.300 -0.007 0.000 1.144 65 R CA 1.605 57.699 56.100 -0.011 0.000 0.992 65 R CB -0.663 29.643 30.300 0.009 0.000 0.869 65 R HN 0.200 nan 8.270 nan 0.000 0.462 66 A N 0.182 122.997 122.820 -0.008 0.000 2.168 66 A HA 0.009 4.340 4.320 0.019 0.000 0.215 66 A C 0.615 178.196 177.584 -0.004 0.000 1.152 66 A CA 0.479 52.516 52.037 -0.001 0.000 0.716 66 A CB -0.151 18.853 19.000 0.006 0.000 0.794 66 A HN 0.524 nan 8.150 nan 0.000 0.465 67 Q N -0.499 119.292 119.800 -0.014 0.000 2.214 67 Q HA 0.450 4.802 4.340 0.019 0.000 0.251 67 Q C -1.153 174.844 176.000 -0.005 0.000 0.936 67 Q CA -0.647 55.150 55.803 -0.010 0.000 0.894 67 Q CB 1.066 29.791 28.738 -0.021 0.000 1.252 67 Q HN -0.021 nan 8.270 nan 0.000 0.448 68 K N 2.229 122.630 120.400 0.002 0.000 2.389 68 K HA 0.457 4.789 4.320 0.019 0.000 0.261 68 K C -1.090 175.514 176.600 0.008 0.000 1.014 68 K CA 0.010 56.300 56.287 0.005 0.000 0.920 68 K CB 0.582 33.086 32.500 0.007 0.000 1.149 68 K HN 0.404 nan 8.250 nan 0.000 0.444 69 L N 3.609 124.837 121.223 0.008 0.000 2.319 69 L HA 0.659 5.011 4.340 0.019 0.000 0.267 69 L C -1.857 175.020 176.870 0.012 0.000 1.011 69 L CA -2.243 52.604 54.840 0.012 0.000 0.818 69 L CB 1.627 43.693 42.059 0.013 0.000 1.316 69 L HN 0.483 nan 8.230 nan 0.000 0.432 70 P HA 0.087 nan 4.420 nan 0.000 0.271 70 P C -0.446 176.859 177.300 0.010 0.000 1.218 70 P CA -0.247 62.858 63.100 0.008 0.000 0.780 70 P CB 0.608 32.312 31.700 0.006 0.000 0.901 71 T N 2.548 117.105 114.554 0.004 0.000 2.946 71 T HA 0.087 4.448 4.350 0.019 0.000 0.311 71 T C 0.830 175.534 174.700 0.006 0.000 1.063 71 T CA -0.066 62.037 62.100 0.005 0.000 1.139 71 T CB -0.078 68.790 68.868 -0.001 0.000 0.994 71 T HN 0.213 nan 8.240 nan 0.000 0.547 72 L N 3.049 124.279 121.223 0.012 0.000 2.483 72 L HA 0.265 4.617 4.340 0.019 0.000 0.276 72 L C 0.316 177.188 176.870 0.003 0.000 1.213 72 L CA -0.127 54.723 54.840 0.016 0.000 0.843 72 L CB 0.146 42.219 42.059 0.023 0.000 1.107 72 L HN 0.382 nan 8.230 nan 0.000 0.487 73 V N 0.698 120.612 119.914 0.001 0.000 3.119 73 V HA 0.456 4.588 4.120 0.019 0.000 0.311 73 V C -0.255 175.837 176.094 -0.004 0.000 1.259 73 V CA -0.732 61.560 62.300 -0.014 0.000 1.067 73 V CB 2.006 33.804 31.823 -0.041 0.000 1.123 73 V HN 0.776 nan 8.190 nan 0.000 0.463 74 S N -1.047 114.645 115.700 -0.013 0.000 2.651 74 S HA 0.451 4.932 4.470 0.019 0.000 0.291 74 S C 0.765 175.366 174.600 0.003 0.000 1.141 74 S CA -0.333 57.869 58.200 0.005 0.000 1.027 74 S CB 1.693 64.895 63.200 0.003 0.000 1.043 74 S HN 0.446 nan 8.310 nan 0.000 0.530 75 V N 4.348 124.292 119.914 0.051 0.000 2.295 75 V HA -0.130 4.001 4.120 0.019 0.000 0.246 75 V C 2.228 178.365 176.094 0.071 0.000 1.049 75 V CA 1.845 64.213 62.300 0.113 0.000 1.024 75 V CB -0.721 31.203 31.823 0.167 0.000 0.648 75 V HN 0.860 nan 8.190 nan 0.000 0.447 76 K N -0.042 120.389 120.400 0.052 0.000 2.519 76 K HA -0.130 4.202 4.320 0.019 0.000 0.196 76 K C 1.313 177.904 176.600 -0.015 0.000 1.041 76 K CA 1.161 57.469 56.287 0.034 0.000 0.954 76 K CB -0.117 32.401 32.500 0.029 0.000 0.774 76 K HN 0.556 nan 8.250 nan 0.000 0.480 77 D N 0.243 120.612 120.400 -0.052 0.000 2.422 77 D HA 0.052 4.704 4.640 0.019 0.000 0.218 77 D C 0.365 176.570 176.300 -0.159 0.000 1.047 77 D CA 0.139 54.091 54.000 -0.080 0.000 0.885 77 D CB 0.300 41.066 40.800 -0.056 0.000 1.035 77 D HN 0.076 nan 8.370 nan 0.000 0.502 78 A N 1.437 124.099 122.820 -0.264 0.000 2.477 78 A HA 0.072 4.404 4.320 0.019 0.000 0.246 78 A C 0.022 177.247 177.584 -0.598 0.000 1.078 78 A CA 0.083 51.843 52.037 -0.461 0.000 0.770 78 A CB 0.346 18.946 19.000 -0.667 0.000 1.011 78 A HN -0.118 nan 8.150 nan 0.000 0.494 79 D N 2.371 122.518 120.400 -0.421 0.000 2.479 79 D HA 0.305 4.957 4.640 0.019 0.000 0.218 79 D C -0.200 175.947 176.300 -0.256 0.000 1.131 79 D CA -0.461 53.373 54.000 -0.277 0.000 0.916 79 D CB -0.395 40.326 40.800 -0.132 0.000 1.022 79 D HN 0.309 nan 8.370 nan 0.000 0.515 80 F N 1.413 121.354 119.950 -0.014 0.000 2.788 80 F HA -0.035 4.503 4.527 0.019 0.000 0.300 80 F C 2.321 178.104 175.800 -0.027 0.000 1.229 80 F CA 0.344 58.331 58.000 -0.023 0.000 1.446 80 F CB -0.562 38.423 39.000 -0.024 0.000 1.118 80 F HN 0.334 nan 8.300 nan 0.000 0.579 81 S N -2.979 112.773 115.700 0.088 0.000 2.511 81 S HA -0.012 4.470 4.470 0.019 0.000 0.214 81 S C 1.625 176.241 174.600 0.026 0.000 0.997 81 S CA 0.400 58.632 58.200 0.053 0.000 0.908 81 S CB -0.428 62.790 63.200 0.030 0.000 0.803 81 S HN 0.200 nan 8.310 nan 0.000 0.504 82 T N 2.447 117.008 114.554 0.012 0.000 3.088 82 T HA 0.247 4.609 4.350 0.019 0.000 0.259 82 T C 0.606 175.311 174.700 0.009 0.000 1.122 82 T CA 0.620 62.719 62.100 -0.001 0.000 1.095 82 T CB -0.059 68.795 68.868 -0.024 0.000 0.930 82 T HN 0.545 nan 8.240 nan 0.000 0.508 83 V N -0.818 119.113 119.914 0.028 0.000 2.667 83 V HA 0.539 4.670 4.120 0.019 0.000 0.308 83 V C -0.006 176.082 176.094 -0.010 0.000 1.048 83 V CA -0.923 61.387 62.300 0.017 0.000 0.928 83 V CB 2.062 33.915 31.823 0.050 0.000 1.004 83 V HN -0.054 nan 8.190 nan 0.000 0.444 84 D N 2.204 122.575 120.400 -0.050 0.000 2.277 84 D HA 0.352 5.003 4.640 0.019 0.000 0.209 84 D C 0.730 176.943 176.300 -0.146 0.000 0.970 84 D CA 1.465 55.418 54.000 -0.078 0.000 0.874 84 D CB 1.067 41.825 40.800 -0.071 0.000 0.982 84 D HN 0.889 nan 8.370 nan 0.000 0.504 85 A N 0.498 123.194 122.820 -0.207 0.000 2.498 85 A HA 0.612 4.943 4.320 0.019 0.000 0.298 85 A C -1.030 176.364 177.584 -0.316 0.000 1.075 85 A CA -0.520 51.320 52.037 -0.328 0.000 0.714 85 A CB 2.186 20.871 19.000 -0.525 0.000 1.299 85 A HN -0.081 nan 8.150 nan 0.000 0.407 86 V N 0.837 120.525 119.914 -0.377 0.000 2.876 86 V HA 0.613 4.744 4.120 0.019 0.000 0.312 86 V C -1.480 174.372 176.094 -0.403 0.000 1.085 86 V CA -0.405 61.729 62.300 -0.278 0.000 0.945 86 V CB 1.886 33.613 31.823 -0.160 0.000 1.017 86 V HN 0.743 nan 8.190 nan 0.000 0.428 87 F N 1.835 121.755 119.950 -0.049 0.000 2.444 87 F HA 0.558 5.097 4.527 0.020 0.000 0.342 87 F C 0.163 175.952 175.800 -0.018 0.000 1.121 87 F CA -0.509 57.467 58.000 -0.040 0.000 0.997 87 F CB 1.491 40.474 39.000 -0.029 0.000 1.130 87 F HN 0.344 nan 8.300 nan 0.000 0.454 88 C N 2.465 121.855 119.300 0.150 0.000 2.281 88 C HA 0.400 4.872 4.460 0.019 0.000 0.325 88 C C 0.610 175.662 174.990 0.103 0.000 1.282 88 C CA -0.713 58.362 59.018 0.094 0.000 1.640 88 C CB 0.089 27.852 27.740 0.038 0.000 2.288 88 C HN 1.004 nan 8.230 nan 0.000 0.507 89 C N 2.955 122.312 119.300 0.095 0.000 3.115 89 C HA 0.257 4.728 4.460 0.019 0.000 0.277 89 C C 0.818 175.853 174.990 0.076 0.000 1.460 89 C CA -0.425 58.644 59.018 0.085 0.000 1.789 89 C CB -1.897 25.891 27.740 0.079 0.000 2.674 89 C HN 0.853 nan 8.230 nan 0.000 0.582 90 L N 1.937 123.201 121.223 0.068 0.000 2.510 90 L HA 0.045 4.396 4.340 0.019 0.000 0.300 90 L C -2.126 174.780 176.870 0.060 0.000 1.283 90 L CA -0.463 54.412 54.840 0.057 0.000 0.834 90 L CB -0.224 41.859 42.059 0.039 0.000 1.085 90 L HN -0.034 nan 8.230 nan 0.000 0.545 91 P HA 0.023 nan 4.420 nan 0.000 0.276 91 P C -0.420 176.936 177.300 0.093 0.000 1.235 91 P CA -0.163 62.985 63.100 0.079 0.000 0.772 91 P CB 0.356 32.095 31.700 0.065 0.000 0.871 92 H N 3.116 122.196 119.070 0.017 0.000 3.152 92 H HA -0.062 4.506 4.556 0.020 0.000 0.319 92 H C 1.476 176.800 175.328 -0.007 0.000 0.994 92 H CA 2.367 58.412 56.048 -0.004 0.000 1.370 92 H CB -0.188 29.581 29.762 0.011 0.000 1.322 92 H HN 0.821 nan 8.280 nan 0.000 0.590 93 G N 3.309 111.922 108.800 -0.312 0.000 2.258 93 G HA2 -0.328 3.643 3.960 0.019 0.000 0.233 93 G HA3 -0.328 3.643 3.960 0.019 0.000 0.233 93 G C 0.971 175.824 174.900 -0.079 0.000 1.006 93 G CA 0.879 45.919 45.100 -0.100 0.000 0.620 93 G HN 0.947 nan 8.290 nan 0.000 0.511 94 T N -2.774 111.741 114.554 -0.066 0.000 3.040 94 T HA 0.361 4.723 4.350 0.019 0.000 0.266 94 T C 1.847 176.515 174.700 -0.053 0.000 1.005 94 T CA 1.531 63.608 62.100 -0.039 0.000 0.906 94 T CB 0.417 69.288 68.868 0.004 0.000 1.082 94 T HN 0.148 nan 8.240 nan 0.000 0.531 95 T N 2.646 117.139 114.554 -0.102 0.000 2.770 95 T HA -0.064 4.297 4.350 0.019 0.000 0.263 95 T C 1.978 176.648 174.700 -0.049 0.000 1.039 95 T CA 1.387 63.447 62.100 -0.067 0.000 1.142 95 T CB -0.231 68.584 68.868 -0.088 0.000 0.868 95 T HN 0.467 nan 8.240 nan 0.000 0.435 96 Q N 0.798 120.465 119.800 -0.222 0.000 2.014 96 Q HA -0.169 4.182 4.340 0.019 0.000 0.207 96 Q C 2.537 178.542 176.000 0.009 0.000 0.993 96 Q CA 1.347 57.037 55.803 -0.189 0.000 0.850 96 Q CB -0.185 28.270 28.738 -0.472 0.000 0.916 96 Q HN 0.410 nan 8.270 nan 0.000 0.417 97 E N 0.588 120.767 120.200 -0.035 0.000 2.070 97 E HA -0.196 4.166 4.350 0.019 0.000 0.197 97 E C 2.072 178.678 176.600 0.010 0.000 1.004 97 E CA 1.112 57.512 56.400 0.000 0.000 0.805 97 E CB -0.274 29.422 29.700 -0.006 0.000 0.744 97 E HN 0.431 nan 8.360 nan 0.000 0.451 98 I N 0.707 121.278 120.570 0.003 0.000 2.179 98 I HA -0.269 3.913 4.170 0.019 0.000 0.242 98 I C 2.533 178.618 176.117 -0.053 0.000 1.088 98 I CA 0.957 62.248 61.300 -0.015 0.000 1.357 98 I CB -0.255 37.738 38.000 -0.012 0.000 1.051 98 I HN 0.053 nan 8.210 nan 0.000 0.409 99 I N 0.698 121.264 120.570 -0.008 0.000 2.163 99 I HA -0.309 3.873 4.170 0.019 0.000 0.240 99 I C 2.654 178.745 176.117 -0.042 0.000 1.081 99 I CA 1.347 62.625 61.300 -0.037 0.000 1.353 99 I CB -0.436 37.609 38.000 0.075 0.000 1.054 99 I HN 0.213 nan 8.210 nan 0.000 0.407 100 K N 0.920 121.353 120.400 0.055 0.000 2.218 100 K HA -0.207 4.125 4.320 0.019 0.000 0.205 100 K C 1.320 177.914 176.600 -0.009 0.000 1.046 100 K CA 1.475 57.786 56.287 0.040 0.000 0.933 100 K CB 0.114 32.675 32.500 0.101 0.000 0.728 100 K HN 0.275 nan 8.250 nan 0.000 0.454 101 E N 0.536 120.725 120.200 -0.019 0.000 2.481 101 E HA 0.092 4.453 4.350 0.019 0.000 0.198 101 E C 0.213 176.782 176.600 -0.052 0.000 1.027 101 E CA -0.078 56.309 56.400 -0.022 0.000 0.900 101 E CB 0.196 29.896 29.700 -0.001 0.000 0.993 101 E HN 0.321 nan 8.360 nan 0.000 0.482 102 L N 3.419 124.575 121.223 -0.111 0.000 2.483 102 L HA 0.066 4.418 4.340 0.019 0.000 0.276 102 L C -1.537 175.269 176.870 -0.106 0.000 1.213 102 L CA -1.301 53.429 54.840 -0.184 0.000 0.843 102 L CB -0.251 41.633 42.059 -0.292 0.000 1.107 102 L HN -0.077 nan 8.230 nan 0.000 0.487 103 P HA -0.072 nan 4.420 nan 0.000 0.271 103 P C 0.465 177.735 177.300 -0.049 0.000 1.228 103 P CA -0.067 63.020 63.100 -0.022 0.000 0.797 103 P CB 0.223 31.940 31.700 0.029 0.000 0.914 104 T N -1.232 113.302 114.554 -0.033 0.000 2.571 104 T HA -0.061 4.300 4.350 0.019 0.000 0.255 104 T C 1.130 175.800 174.700 -0.051 0.000 1.100 104 T CA 0.808 62.883 62.100 -0.042 0.000 1.199 104 T CB -1.220 67.631 68.868 -0.028 0.000 0.870 104 T HN 0.606 nan 8.240 nan 0.000 0.399 105 A N 2.282 125.080 122.820 -0.038 0.000 2.496 105 A HA 0.552 4.884 4.320 0.019 0.000 0.278 105 A C -0.399 177.153 177.584 -0.054 0.000 1.137 105 A CA -0.194 51.819 52.037 -0.041 0.000 0.805 105 A CB -1.033 17.951 19.000 -0.027 0.000 1.077 105 A HN 0.684 nan 8.150 nan 0.000 0.513 106 L N 2.584 123.761 121.223 -0.078 0.000 3.729 106 L HA 0.222 4.573 4.340 0.019 0.000 0.263 106 L C -1.307 175.481 176.870 -0.136 0.000 0.992 106 L CA -0.210 54.567 54.840 -0.105 0.000 1.118 106 L CB 1.266 43.258 42.059 -0.111 0.000 1.885 106 L HN 0.605 nan 8.230 nan 0.000 0.531 107 K N 4.845 125.148 120.400 -0.162 0.000 2.234 107 K HA 0.686 5.018 4.320 0.019 0.000 0.282 107 K C -0.865 175.594 176.600 -0.236 0.000 1.039 107 K CA -0.235 55.941 56.287 -0.184 0.000 0.928 107 K CB 1.278 33.661 32.500 -0.195 0.000 1.039 107 K HN 0.554 nan 8.250 nan 0.000 0.470 108 I N 2.257 122.694 120.570 -0.221 0.000 2.466 108 I HA 0.252 4.433 4.170 0.019 0.000 0.289 108 I C -0.615 175.383 176.117 -0.199 0.000 1.026 108 I CA -1.149 60.011 61.300 -0.233 0.000 1.078 108 I CB 2.144 40.010 38.000 -0.223 0.000 1.249 108 I HN 0.018 nan 8.210 nan 0.000 0.429 109 V N 4.162 123.965 119.914 -0.186 0.000 2.378 109 V HA 0.285 4.417 4.120 0.019 0.000 0.288 109 V C -0.730 175.372 176.094 0.013 0.000 1.016 109 V CA -0.454 61.803 62.300 -0.072 0.000 0.840 109 V CB 1.787 33.603 31.823 -0.013 0.000 0.994 109 V HN 0.659 nan 8.190 nan 0.000 0.431 110 D N 3.550 123.963 120.400 0.022 0.000 2.232 110 D HA 0.422 5.074 4.640 0.019 0.000 0.242 110 D C 0.465 176.820 176.300 0.092 0.000 1.093 110 D CA -0.357 53.690 54.000 0.078 0.000 0.845 110 D CB 1.934 42.817 40.800 0.138 0.000 1.124 110 D HN 0.277 nan 8.370 nan 0.000 0.467 111 L N 2.444 123.725 121.223 0.097 0.000 2.509 111 L HA 0.127 4.478 4.340 0.019 0.000 0.222 111 L C 1.273 178.199 176.870 0.093 0.000 1.123 111 L CA 0.287 55.175 54.840 0.081 0.000 0.856 111 L CB -0.563 41.539 42.059 0.071 0.000 0.985 111 L HN 0.397 nan 8.230 nan 0.000 0.456 112 S N -0.221 115.539 115.700 0.100 0.000 2.580 112 S HA 0.278 4.759 4.470 0.019 0.000 0.266 112 S C 1.343 176.005 174.600 0.104 0.000 1.354 112 S CA 0.081 58.340 58.200 0.099 0.000 1.008 112 S CB 1.205 64.432 63.200 0.044 0.000 0.898 112 S HN 0.225 nan 8.310 nan 0.000 0.555 113 A N 1.326 124.211 122.820 0.109 0.000 2.275 113 A HA 0.190 4.521 4.320 0.019 0.000 0.212 113 A C 1.390 178.970 177.584 -0.007 0.000 1.201 113 A CA 0.347 52.452 52.037 0.113 0.000 0.843 113 A CB -0.442 18.682 19.000 0.207 0.000 0.873 113 A HN 0.840 nan 8.150 nan 0.000 0.492 114 D N -0.662 119.637 120.400 -0.168 0.000 2.309 114 D HA -0.091 4.560 4.640 0.019 0.000 0.212 114 D C 0.472 176.393 176.300 -0.632 0.000 0.968 114 D CA 1.160 54.888 54.000 -0.453 0.000 0.882 114 D CB -0.155 40.223 40.800 -0.702 0.000 0.918 114 D HN 0.524 nan 8.370 nan 0.000 0.503 115 F N -0.350 119.554 119.950 -0.075 0.000 2.682 115 F HA 0.275 4.814 4.527 0.019 0.000 0.308 115 F C 1.904 177.753 175.800 0.081 0.000 1.093 115 F CA -0.405 57.596 58.000 0.003 0.000 1.244 115 F CB 0.324 39.321 39.000 -0.006 0.000 1.052 115 F HN -0.227 nan 8.300 nan 0.000 0.573 116 R N 0.217 120.865 120.500 0.246 0.000 2.066 116 R HA 0.017 4.368 4.340 0.019 0.000 0.232 116 R C 0.463 176.876 176.300 0.187 0.000 1.131 116 R CA 0.785 57.059 56.100 0.291 0.000 0.955 116 R CB -0.448 30.039 30.300 0.311 0.000 0.851 116 R HN 0.143 nan 8.270 nan 0.000 0.432 117 L N 2.232 123.559 121.223 0.173 0.000 2.418 117 L HA 0.122 4.474 4.340 0.019 0.000 0.274 117 L C 0.898 177.837 176.870 0.116 0.000 1.135 117 L CA 0.107 55.027 54.840 0.134 0.000 0.870 117 L CB 0.679 42.876 42.059 0.231 0.000 1.154 117 L HN 0.092 nan 8.230 nan 0.000 0.462 118 R N 2.276 122.808 120.500 0.053 0.000 2.547 118 R HA 0.100 4.451 4.340 0.019 0.000 0.258 118 R C 0.014 176.333 176.300 0.032 0.000 1.115 118 R CA -0.061 56.060 56.100 0.036 0.000 1.152 118 R CB -0.264 30.039 30.300 0.005 0.000 1.221 118 R HN 0.503 nan 8.270 nan 0.000 0.539 119 N N 1.002 119.744 118.700 0.070 0.000 2.664 119 N HA 0.034 4.786 4.740 0.019 0.000 0.268 119 N C 0.781 176.377 175.510 0.144 0.000 1.222 119 N CA -0.156 52.942 53.050 0.080 0.000 0.805 119 N CB 0.804 39.339 38.487 0.080 0.000 1.399 119 N HN -0.104 nan 8.380 nan 0.000 0.547 120 I N 1.706 122.337 120.570 0.101 0.000 2.236 120 I HA -0.273 3.908 4.170 0.019 0.000 0.249 120 I C 2.336 178.598 176.117 0.242 0.000 1.102 120 I CA 1.413 62.810 61.300 0.161 0.000 1.365 120 I CB -1.542 36.480 38.000 0.037 0.000 1.051 120 I HN 0.522 nan 8.210 nan 0.000 0.420 121 A N 0.536 123.459 122.820 0.172 0.000 1.902 121 A HA -0.206 4.125 4.320 0.019 0.000 0.217 121 A C 2.298 180.016 177.584 0.224 0.000 1.181 121 A CA 1.613 53.751 52.037 0.168 0.000 0.623 121 A CB -0.613 18.458 19.000 0.118 0.000 0.818 121 A HN 0.487 nan 8.150 nan 0.000 0.443 122 E N -1.894 118.458 120.200 0.254 0.000 2.150 122 E HA -0.167 4.194 4.350 0.019 0.000 0.193 122 E C 1.771 178.631 176.600 0.432 0.000 0.985 122 E CA 1.068 57.675 56.400 0.345 0.000 0.814 122 E CB -0.248 29.605 29.700 0.254 0.000 0.752 122 E HN 0.785 nan 8.360 nan 0.000 0.466 123 Y N 1.964 122.444 120.300 0.300 0.000 2.181 123 Y HA -0.229 4.333 4.550 0.020 0.000 0.288 123 Y C 1.898 178.044 175.900 0.410 0.000 1.146 123 Y CA 1.724 60.054 58.100 0.383 0.000 1.164 123 Y CB 0.098 38.715 38.460 0.263 0.000 0.982 123 Y HN -0.013 nan 8.280 nan 0.000 0.515 124 E N -0.069 120.304 120.200 0.289 0.000 2.028 124 E HA -0.226 4.136 4.350 0.019 0.000 0.191 124 E C 1.963 178.605 176.600 0.071 0.000 0.988 124 E CA 1.338 57.832 56.400 0.156 0.000 0.799 124 E CB -0.209 29.597 29.700 0.177 0.000 0.755 124 E HN 0.762 nan 8.360 nan 0.000 0.447 125 E N -0.604 119.648 120.200 0.086 0.000 2.472 125 E HA -0.178 4.184 4.350 0.019 0.000 0.200 125 E C 0.991 177.451 176.600 -0.233 0.000 1.046 125 E CA 0.683 57.047 56.400 -0.060 0.000 0.871 125 E CB -0.131 29.529 29.700 -0.067 0.000 0.806 125 E HN 0.374 nan 8.360 nan 0.000 0.533 126 W N -1.357 119.833 121.300 -0.183 0.000 2.868 126 W HA 0.292 4.963 4.660 0.018 0.000 0.320 126 W C 0.510 176.596 176.519 -0.722 0.000 1.076 126 W CA -0.348 56.749 57.345 -0.413 0.000 1.576 126 W CB 0.642 29.828 29.460 -0.457 0.000 1.030 126 W HN 0.024 nan 8.180 nan 0.000 0.558 127 Y N -0.132 120.132 120.300 -0.060 0.000 2.527 127 Y HA 0.369 4.930 4.550 0.018 0.000 0.247 127 Y C 1.655 177.485 175.900 -0.116 0.000 1.138 127 Y CA -0.093 57.913 58.100 -0.157 0.000 1.228 127 Y CB 0.515 38.721 38.460 -0.423 0.000 1.252 127 Y HN -0.114 nan 8.280 nan 0.000 0.531 128 G N 2.172 110.971 108.800 -0.002 0.000 2.350 128 G HA2 -0.196 3.775 3.960 0.019 0.000 0.298 128 G HA3 -0.196 3.775 3.960 0.019 0.000 0.298 128 G C -0.283 174.648 174.900 0.052 0.000 1.037 128 G CA 0.737 45.843 45.100 0.010 0.000 1.074 128 G HN 0.505 nan 8.290 nan 0.000 0.511 129 Q N -2.409 117.436 119.800 0.075 0.000 2.805 129 Q HA 0.474 4.826 4.340 0.019 0.000 0.257 129 Q C -3.498 172.627 176.000 0.209 0.000 0.977 129 Q CA -1.788 54.088 55.803 0.121 0.000 0.901 129 Q CB 0.633 29.450 28.738 0.133 0.000 1.778 129 Q HN 0.147 nan 8.270 nan 0.000 0.441 130 P HA 0.083 nan 4.420 nan 0.000 0.274 130 P C -1.067 176.382 177.300 0.248 0.000 1.237 130 P CA -0.229 63.006 63.100 0.225 0.000 0.793 130 P CB 0.438 32.219 31.700 0.134 0.000 0.977 131 H N 2.510 121.636 119.070 0.093 0.000 2.767 131 H HA 0.129 4.697 4.556 0.020 0.000 0.316 131 H C 0.530 175.789 175.328 -0.115 0.000 1.059 131 H CA 0.534 56.474 56.048 -0.181 0.000 1.461 131 H CB 0.657 30.260 29.762 -0.266 0.000 1.475 131 H HN 0.311 nan 8.280 nan 0.000 0.531 132 K N 3.127 123.512 120.400 -0.025 0.000 2.417 132 K HA 0.260 4.591 4.320 0.019 0.000 0.196 132 K C 0.115 176.784 176.600 0.114 0.000 1.023 132 K CA 0.289 56.598 56.287 0.036 0.000 1.122 132 K CB 0.847 33.326 32.500 -0.035 0.000 0.850 132 K HN 0.444 nan 8.250 nan 0.000 0.521 133 A N 0.751 123.773 122.820 0.337 0.000 3.234 133 A HA 0.207 4.539 4.320 0.019 0.000 0.247 133 A C 0.979 178.637 177.584 0.123 0.000 0.938 133 A CA -0.437 51.766 52.037 0.277 0.000 1.039 133 A CB -0.098 19.136 19.000 0.390 0.000 1.197 133 A HN -0.020 nan 8.150 nan 0.000 0.498 134 V N 0.372 120.245 119.914 -0.069 0.000 2.220 134 V HA -0.274 3.857 4.120 0.019 0.000 0.250 134 V C 2.633 178.634 176.094 -0.155 0.000 1.056 134 V CA 2.524 64.665 62.300 -0.264 0.000 1.016 134 V CB -0.429 31.319 31.823 -0.125 0.000 0.639 134 V HN 0.673 nan 8.190 nan 0.000 0.446 135 E N -0.291 119.873 120.200 -0.060 0.000 2.058 135 E HA -0.223 4.138 4.350 0.019 0.000 0.194 135 E C 2.093 178.676 176.600 -0.028 0.000 0.997 135 E CA 1.311 57.687 56.400 -0.039 0.000 0.801 135 E CB -0.723 28.964 29.700 -0.021 0.000 0.746 135 E HN 0.473 nan 8.360 nan 0.000 0.450 136 L N 1.546 122.771 121.223 0.003 0.000 2.079 136 L HA -0.242 4.110 4.340 0.019 0.000 0.210 136 L C 2.412 179.280 176.870 -0.003 0.000 1.081 136 L CA 1.864 56.700 54.840 -0.007 0.000 0.752 136 L CB -0.686 41.388 42.059 0.025 0.000 0.896 136 L HN 0.049 nan 8.230 nan 0.000 0.433 137 Q N 0.129 119.977 119.800 0.079 0.000 2.217 137 Q HA -0.269 4.082 4.340 0.019 0.000 0.209 137 Q C 2.060 178.073 176.000 0.021 0.000 0.988 137 Q CA 2.031 57.903 55.803 0.115 0.000 0.878 137 Q CB -0.206 28.483 28.738 -0.083 0.000 0.909 137 Q HN 0.574 nan 8.270 nan 0.000 0.424 138 K N 0.046 120.432 120.400 -0.023 0.000 2.148 138 K HA -0.166 4.165 4.320 0.019 0.000 0.204 138 K C 1.629 178.214 176.600 -0.025 0.000 1.050 138 K CA 1.448 57.720 56.287 -0.025 0.000 0.942 138 K CB -0.082 32.399 32.500 -0.032 0.000 0.724 138 K HN 0.583 nan 8.250 nan 0.000 0.446 139 E N 0.647 120.821 120.200 -0.043 0.000 2.489 139 E HA 0.026 4.388 4.350 0.019 0.000 0.193 139 E C -0.331 176.230 176.600 -0.064 0.000 1.057 139 E CA -0.083 56.284 56.400 -0.054 0.000 0.866 139 E CB 0.330 29.987 29.700 -0.071 0.000 0.916 139 E HN -0.133 nan 8.360 nan 0.000 0.500 140 V N 1.927 121.808 119.914 -0.054 0.000 2.583 140 V HA 0.132 4.264 4.120 0.019 0.000 0.287 140 V C 0.092 176.195 176.094 0.015 0.000 1.051 140 V CA -0.636 61.636 62.300 -0.048 0.000 1.010 140 V CB 1.506 33.318 31.823 -0.018 0.000 0.988 140 V HN 0.080 nan 8.190 nan 0.000 0.478 141 V N 4.917 124.841 119.914 0.018 0.000 2.435 141 V HA 0.281 4.413 4.120 0.019 0.000 0.290 141 V C -0.470 175.694 176.094 0.117 0.000 1.030 141 V CA -0.843 61.494 62.300 0.061 0.000 0.881 141 V CB 1.526 33.368 31.823 0.031 0.000 0.983 141 V HN 0.736 nan 8.190 nan 0.000 0.445 142 Y N 3.213 123.521 120.300 0.013 0.000 2.544 142 Y HA 0.330 4.891 4.550 0.019 0.000 0.330 142 Y C 1.320 177.231 175.900 0.018 0.000 1.136 142 Y CA -0.035 58.077 58.100 0.021 0.000 1.417 142 Y CB 1.101 39.573 38.460 0.019 0.000 1.229 142 Y HN 0.708 nan 8.280 nan 0.000 0.532 143 G N 6.580 115.202 108.800 -0.296 0.000 3.295 143 G HA2 0.028 4.000 3.960 0.019 0.000 0.231 143 G HA3 0.028 4.000 3.960 0.019 0.000 0.231 143 G C -0.130 174.603 174.900 -0.277 0.000 1.277 143 G CA -0.382 44.579 45.100 -0.232 0.000 1.013 143 G HN 0.558 nan 8.290 nan 0.000 0.509 144 L N 2.212 123.238 121.223 -0.328 0.000 2.448 144 L HA 0.252 4.604 4.340 0.019 0.000 0.278 144 L C 1.679 178.543 176.870 -0.010 0.000 1.201 144 L CA 0.087 54.834 54.840 -0.155 0.000 1.036 144 L CB -0.707 41.360 42.059 0.013 0.000 1.325 144 L HN 0.160 nan 8.230 nan 0.000 0.441 145 T N 1.654 116.201 114.554 -0.011 0.000 2.450 145 T HA -0.297 4.065 4.350 0.019 0.000 0.250 145 T C 1.335 176.085 174.700 0.084 0.000 1.264 145 T CA 2.092 64.217 62.100 0.041 0.000 1.191 145 T CB -0.234 68.665 68.868 0.052 0.000 0.862 145 T HN 0.580 nan 8.240 nan 0.000 0.411 146 E N 0.586 120.856 120.200 0.116 0.000 2.352 146 E HA -0.119 4.243 4.350 0.019 0.000 0.203 146 E C 1.880 178.576 176.600 0.160 0.000 1.024 146 E CA 0.800 57.303 56.400 0.172 0.000 0.842 146 E CB -0.318 29.546 29.700 0.274 0.000 0.753 146 E HN 0.499 nan 8.360 nan 0.000 0.508 147 I N -1.304 119.346 120.570 0.134 0.000 3.339 147 I HA 0.022 4.204 4.170 0.019 0.000 0.285 147 I C 1.302 177.470 176.117 0.085 0.000 1.201 147 I CA 0.669 62.037 61.300 0.113 0.000 1.434 147 I CB -0.179 37.899 38.000 0.131 0.000 1.152 147 I HN 0.079 nan 8.210 nan 0.000 0.443 148 L N 0.222 121.497 121.223 0.086 0.000 3.122 148 L HA 0.298 4.650 4.340 0.019 0.000 0.274 148 L C 2.065 178.968 176.870 0.055 0.000 1.222 148 L CA -0.097 54.787 54.840 0.073 0.000 1.028 148 L CB 0.136 42.254 42.059 0.098 0.000 1.386 148 L HN 0.095 nan 8.230 nan 0.000 0.578 149 R N 1.234 121.767 120.500 0.055 0.000 2.159 149 R HA -0.258 4.094 4.340 0.019 0.000 0.249 149 R C 1.916 178.239 176.300 0.037 0.000 1.136 149 R CA 2.077 58.206 56.100 0.049 0.000 0.951 149 R CB 0.052 30.386 30.300 0.055 0.000 0.876 149 R HN 0.316 nan 8.270 nan 0.000 0.440 150 E N 0.587 120.806 120.200 0.031 0.000 2.065 150 E HA -0.215 4.146 4.350 0.019 0.000 0.201 150 E C 1.664 178.275 176.600 0.018 0.000 1.016 150 E CA 1.859 58.272 56.400 0.021 0.000 0.818 150 E CB -0.304 29.406 29.700 0.017 0.000 0.749 150 E HN 0.474 nan 8.360 nan 0.000 0.453 151 D N -0.128 120.284 120.400 0.021 0.000 2.183 151 D HA -0.075 4.576 4.640 0.019 0.000 0.203 151 D C 2.232 178.540 176.300 0.012 0.000 0.969 151 D CA 0.430 54.440 54.000 0.016 0.000 0.842 151 D CB -0.192 40.622 40.800 0.023 0.000 0.957 151 D HN 0.256 nan 8.370 nan 0.000 0.484 152 I N 1.341 121.922 120.570 0.019 0.000 2.163 152 I HA -0.284 3.898 4.170 0.019 0.000 0.243 152 I C 2.312 178.434 176.117 0.008 0.000 1.085 152 I CA 1.246 62.553 61.300 0.013 0.000 1.347 152 I CB -0.203 37.810 38.000 0.022 0.000 1.044 152 I HN -0.088 nan 8.210 nan 0.000 0.408 153 K N 1.202 121.612 120.400 0.017 0.000 2.103 153 K HA -0.193 4.138 4.320 0.019 0.000 0.207 153 K C 1.664 178.265 176.600 0.001 0.000 1.048 153 K CA 1.506 57.803 56.287 0.016 0.000 0.930 153 K CB -0.143 32.368 32.500 0.019 0.000 0.716 153 K HN 0.491 nan 8.250 nan 0.000 0.444 154 K N -0.254 120.143 120.400 -0.005 0.000 2.358 154 K HA 0.307 4.639 4.320 0.019 0.000 0.197 154 K C 0.262 176.847 176.600 -0.025 0.000 1.025 154 K CA -0.179 56.099 56.287 -0.014 0.000 1.104 154 K CB 0.791 33.283 32.500 -0.012 0.000 0.855 154 K HN -0.074 nan 8.250 nan 0.000 0.531 155 A N 2.008 124.812 122.820 -0.027 0.000 2.322 155 A HA 0.251 4.583 4.320 0.019 0.000 0.269 155 A C 0.743 178.289 177.584 -0.064 0.000 1.094 155 A CA -0.559 51.452 52.037 -0.043 0.000 0.807 155 A CB 0.794 19.770 19.000 -0.039 0.000 1.047 155 A HN 0.386 nan 8.150 nan 0.000 0.487 156 R N 0.020 120.470 120.500 -0.084 0.000 2.279 156 R HA 0.269 4.621 4.340 0.019 0.000 0.195 156 R C -0.797 175.418 176.300 -0.140 0.000 0.905 156 R CA 0.205 56.242 56.100 -0.104 0.000 1.044 156 R CB 0.116 30.357 30.300 -0.100 0.000 1.056 156 R HN 0.534 nan 8.270 nan 0.000 0.535 157 L N 1.430 122.562 121.223 -0.151 0.000 2.446 157 L HA 0.447 4.798 4.340 0.019 0.000 0.268 157 L C -1.669 175.102 176.870 -0.165 0.000 0.975 157 L CA -0.692 54.025 54.840 -0.205 0.000 0.848 157 L CB 2.088 43.963 42.059 -0.305 0.000 1.225 157 L HN -0.260 nan 8.230 nan 0.000 0.410 158 V N 4.172 124.008 119.914 -0.131 0.000 2.555 158 V HA 0.798 4.930 4.120 0.019 0.000 0.302 158 V C 0.264 176.335 176.094 -0.039 0.000 1.038 158 V CA -0.442 61.816 62.300 -0.070 0.000 0.887 158 V CB 1.766 33.558 31.823 -0.053 0.000 0.991 158 V HN 0.903 nan 8.190 nan 0.000 0.434 159 A N 3.811 126.642 122.820 0.019 0.000 2.294 159 A HA 0.471 4.802 4.320 0.019 0.000 0.316 159 A C 0.115 177.692 177.584 -0.011 0.000 1.359 159 A CA -0.307 51.781 52.037 0.085 0.000 0.956 159 A CB -0.433 18.694 19.000 0.213 0.000 1.155 159 A HN 0.845 nan 8.150 nan 0.000 0.544 160 N N 3.635 122.324 118.700 -0.019 0.000 2.483 160 N HA 0.263 5.015 4.740 0.019 0.000 0.264 160 N C -2.179 173.250 175.510 -0.134 0.000 1.197 160 N CA -0.936 52.060 53.050 -0.090 0.000 0.927 160 N CB 0.797 39.270 38.487 -0.023 0.000 1.065 160 N HN 0.385 nan 8.380 nan 0.000 0.461 161 P HA 0.124 nan 4.420 nan 0.000 0.271 161 P C 0.119 177.352 177.300 -0.110 0.000 1.244 161 P CA -0.371 62.560 63.100 -0.283 0.000 0.793 161 P CB 0.317 31.691 31.700 -0.543 0.000 0.984 162 G N -0.752 107.984 108.800 -0.106 0.000 2.599 162 G HA2 0.217 4.189 3.960 0.019 0.000 0.264 162 G HA3 0.217 4.189 3.960 0.019 0.000 0.264 162 G C 1.396 176.214 174.900 -0.137 0.000 1.200 162 G CA -0.325 44.661 45.100 -0.190 0.000 0.896 162 G HN 0.697 nan 8.290 nan 0.000 0.536 163 C N -1.310 117.959 119.300 -0.053 0.000 2.489 163 C HA 0.028 4.499 4.460 0.019 0.000 0.279 163 C C 2.216 177.182 174.990 -0.040 0.000 1.266 163 C CA 0.716 59.696 59.018 -0.064 0.000 1.707 163 C CB -1.501 26.178 27.740 -0.102 0.000 2.059 163 C HN 0.625 nan 8.230 nan 0.000 0.481 164 Y N 2.692 123.047 120.300 0.091 0.000 2.097 164 Y HA -0.001 4.559 4.550 0.017 0.000 0.282 164 Y C 0.220 176.077 175.900 -0.072 0.000 1.152 164 Y CA 2.171 60.330 58.100 0.099 0.000 1.136 164 Y CB -2.239 36.403 38.460 0.303 0.000 0.975 164 Y HN 0.231 nan 8.280 nan 0.000 0.498 165 P HA -0.176 nan 4.420 nan 0.000 0.217 165 P C 1.492 178.796 177.300 0.006 0.000 1.151 165 P CA 2.569 65.622 63.100 -0.079 0.000 0.849 165 P CB -0.146 31.490 31.700 -0.107 0.000 0.787 166 T N -1.102 113.452 114.554 0.000 0.000 2.708 166 T HA -0.162 4.199 4.350 0.019 0.000 0.266 166 T C 1.886 176.597 174.700 0.019 0.000 1.037 166 T CA 2.285 64.386 62.100 0.002 0.000 1.146 166 T CB -1.433 67.412 68.868 -0.039 0.000 0.865 166 T HN 0.338 nan 8.240 nan 0.000 0.435 167 T N 0.914 115.488 114.554 0.034 0.000 2.803 167 T HA -0.027 4.334 4.350 0.019 0.000 0.269 167 T C 1.985 176.720 174.700 0.060 0.000 1.052 167 T CA 0.996 63.126 62.100 0.050 0.000 1.136 167 T CB -0.664 68.261 68.868 0.094 0.000 0.864 167 T HN 0.378 nan 8.240 nan 0.000 0.467 168 I N 0.825 121.432 120.570 0.062 0.000 2.296 168 I HA -0.064 4.117 4.170 0.019 0.000 0.242 168 I C 3.119 179.269 176.117 0.054 0.000 1.087 168 I CA 1.028 62.361 61.300 0.054 0.000 1.393 168 I CB -0.382 37.632 38.000 0.023 0.000 1.093 168 I HN 0.221 nan 8.210 nan 0.000 0.421 169 Q N 0.733 120.566 119.800 0.055 0.000 2.084 169 Q HA -0.167 4.185 4.340 0.019 0.000 0.202 169 Q C 2.393 178.455 176.000 0.104 0.000 0.978 169 Q CA 1.366 57.215 55.803 0.076 0.000 0.844 169 Q CB -0.160 28.639 28.738 0.102 0.000 0.898 169 Q HN 0.486 nan 8.270 nan 0.000 0.426 170 L N 0.366 121.646 121.223 0.095 0.000 1.978 170 L HA -0.225 4.126 4.340 0.019 0.000 0.218 170 L C -0.613 176.376 176.870 0.199 0.000 1.075 170 L CA 1.730 56.643 54.840 0.120 0.000 0.767 170 L CB -1.442 40.608 42.059 -0.016 0.000 0.890 170 L HN 0.209 nan 8.230 nan 0.000 0.434 171 P HA -0.053 nan 4.420 nan 0.000 0.224 171 P C 1.759 179.137 177.300 0.131 0.000 1.157 171 P CA 0.980 64.177 63.100 0.162 0.000 0.799 171 P CB 0.195 31.951 31.700 0.093 0.000 0.809 172 L N -1.615 119.669 121.223 0.102 0.000 2.209 172 L HA -0.049 4.302 4.340 0.019 0.000 0.207 172 L C 2.220 179.132 176.870 0.069 0.000 1.094 172 L CA 0.817 55.705 54.840 0.079 0.000 0.790 172 L CB -0.950 41.149 42.059 0.067 0.000 0.932 172 L HN -0.157 nan 8.230 nan 0.000 0.447 173 V N 0.779 120.740 119.914 0.079 0.000 2.287 173 V HA -0.168 3.964 4.120 0.019 0.000 0.248 173 V C -0.130 175.985 176.094 0.034 0.000 1.053 173 V CA 2.113 64.447 62.300 0.057 0.000 1.027 173 V CB -1.464 30.403 31.823 0.073 0.000 0.646 173 V HN 0.314 nan 8.190 nan 0.000 0.447 174 P HA -0.120 nan 4.420 nan 0.000 0.217 174 P C 1.915 179.207 177.300 -0.012 0.000 1.150 174 P CA 1.407 64.489 63.100 -0.030 0.000 0.832 174 P CB -0.035 31.611 31.700 -0.090 0.000 0.787 175 L N -1.686 119.549 121.223 0.020 0.000 2.056 175 L HA -0.129 4.223 4.340 0.019 0.000 0.207 175 L C 2.432 179.318 176.870 0.025 0.000 1.078 175 L CA 1.218 56.072 54.840 0.025 0.000 0.749 175 L CB -0.879 41.206 42.059 0.044 0.000 0.901 175 L HN -0.034 nan 8.230 nan 0.000 0.433 176 L N -0.098 121.142 121.223 0.028 0.000 2.093 176 L HA -0.217 4.134 4.340 0.019 0.000 0.208 176 L C 2.728 179.601 176.870 0.005 0.000 1.085 176 L CA 1.073 55.927 54.840 0.023 0.000 0.755 176 L CB -0.515 41.554 42.059 0.017 0.000 0.904 176 L HN 0.285 nan 8.230 nan 0.000 0.435 177 K N 1.180 121.579 120.400 -0.003 0.000 2.000 177 K HA -0.255 4.077 4.320 0.019 0.000 0.218 177 K C 1.600 178.194 176.600 -0.010 0.000 1.053 177 K CA 2.059 58.339 56.287 -0.013 0.000 0.946 177 K CB -0.239 32.247 32.500 -0.024 0.000 0.723 177 K HN 0.277 nan 8.250 nan 0.000 0.446 178 A N 1.414 124.229 122.820 -0.008 0.000 2.310 178 A HA 0.040 4.371 4.320 0.019 0.000 0.230 178 A C -0.234 177.355 177.584 0.009 0.000 1.294 178 A CA 0.290 52.325 52.037 -0.004 0.000 0.898 178 A CB -0.553 18.441 19.000 -0.008 0.000 0.917 178 A HN 0.645 nan 8.150 nan 0.000 0.491 179 N N -0.864 117.845 118.700 0.015 0.000 2.710 179 N HA -0.198 4.553 4.740 0.019 0.000 0.249 179 N C 0.569 176.100 175.510 0.036 0.000 1.059 179 N CA 1.114 54.181 53.050 0.030 0.000 0.720 179 N CB -1.505 36.999 38.487 0.028 0.000 0.983 179 N HN 0.623 nan 8.380 nan 0.000 0.544 180 L N -0.396 120.847 121.223 0.033 0.000 2.418 180 L HA 0.164 4.515 4.340 0.019 0.000 0.218 180 L C 1.271 178.170 176.870 0.047 0.000 1.125 180 L CA 0.713 55.574 54.840 0.036 0.000 0.835 180 L CB -0.059 42.019 42.059 0.030 0.000 0.953 180 L HN 0.325 nan 8.230 nan 0.000 0.454 181 I N -4.321 116.284 120.570 0.058 0.000 2.769 181 I HA 0.383 4.564 4.170 0.019 0.000 0.298 181 I C -0.704 175.466 176.117 0.088 0.000 1.128 181 I CA -1.089 60.252 61.300 0.068 0.000 1.031 181 I CB 1.856 39.899 38.000 0.071 0.000 1.235 181 I HN -0.187 nan 8.210 nan 0.000 0.423 182 K N 3.155 123.602 120.400 0.079 0.000 2.258 182 K HA 0.194 4.526 4.320 0.019 0.000 0.264 182 K C 0.381 177.050 176.600 0.115 0.000 1.007 182 K CA -0.429 55.905 56.287 0.079 0.000 0.941 182 K CB 0.377 32.884 32.500 0.012 0.000 0.966 182 K HN 0.761 nan 8.250 nan 0.000 0.480 183 H N 0.177 119.266 119.070 0.032 0.000 2.519 183 H HA 0.190 4.758 4.556 0.019 0.000 0.289 183 H C -0.696 174.654 175.328 0.037 0.000 1.040 183 H CA -0.256 55.812 56.048 0.033 0.000 1.165 183 H CB 0.135 29.913 29.762 0.026 0.000 1.462 183 H HN 0.420 nan 8.280 nan 0.000 0.555 184 E N 1.392 121.513 120.200 -0.132 0.000 2.231 184 E HA 0.189 4.551 4.350 0.019 0.000 0.277 184 E C 0.320 176.915 176.600 -0.008 0.000 0.999 184 E CA -0.753 55.584 56.400 -0.105 0.000 0.827 184 E CB 0.601 30.212 29.700 -0.148 0.000 1.101 184 E HN 0.137 nan 8.360 nan 0.000 0.393 185 N N 1.501 120.210 118.700 0.014 0.000 2.714 185 N HA -0.219 4.532 4.740 0.019 0.000 0.252 185 N C -0.842 174.710 175.510 0.070 0.000 1.014 185 N CA 0.643 53.717 53.050 0.039 0.000 0.735 185 N CB -1.236 37.266 38.487 0.024 0.000 0.924 185 N HN 0.519 nan 8.380 nan 0.000 0.540 186 I N 1.354 121.975 120.570 0.086 0.000 2.379 186 I HA 0.149 4.330 4.170 0.019 0.000 0.290 186 I C 0.943 177.140 176.117 0.133 0.000 1.063 186 I CA -0.022 61.345 61.300 0.112 0.000 1.351 186 I CB 0.360 38.423 38.000 0.106 0.000 1.410 186 I HN 0.030 nan 8.210 nan 0.000 0.505 187 I N 8.015 128.691 120.570 0.176 0.000 2.330 187 I HA 0.390 4.572 4.170 0.019 0.000 0.289 187 I C -0.134 176.155 176.117 0.286 0.000 1.001 187 I CA -0.428 60.998 61.300 0.209 0.000 1.193 187 I CB 1.140 39.247 38.000 0.178 0.000 1.345 187 I HN 0.403 nan 8.210 nan 0.000 0.461 188 I N 5.545 126.255 120.570 0.232 0.000 2.404 188 I HA 0.346 4.527 4.170 0.019 0.000 0.293 188 I C -0.402 175.828 176.117 0.189 0.000 0.992 188 I CA -0.397 61.040 61.300 0.227 0.000 1.149 188 I CB 1.840 40.011 38.000 0.284 0.000 1.315 188 I HN 0.503 nan 8.210 nan 0.000 0.446 189 D N 5.888 126.387 120.400 0.165 0.000 2.421 189 D HA 0.557 5.208 4.640 0.019 0.000 0.254 189 D C -1.062 175.267 176.300 0.048 0.000 1.238 189 D CA -0.107 53.953 54.000 0.100 0.000 0.919 189 D CB 1.787 42.678 40.800 0.151 0.000 1.152 189 D HN 0.642 nan 8.370 nan 0.000 0.552 190 A N 2.977 125.826 122.820 0.048 0.000 2.299 190 A HA 0.851 5.182 4.320 0.019 0.000 0.332 190 A C -0.721 177.003 177.584 0.233 0.000 1.131 190 A CA -0.616 51.526 52.037 0.175 0.000 0.844 190 A CB 1.197 20.433 19.000 0.392 0.000 1.251 190 A HN 0.392 nan 8.150 nan 0.000 0.486 191 K N -0.099 120.505 120.400 0.340 0.000 2.498 191 K HA 0.700 5.032 4.320 0.019 0.000 0.254 191 K C -0.960 175.807 176.600 0.279 0.000 0.933 191 K CA -0.239 56.231 56.287 0.304 0.000 0.806 191 K CB 2.161 34.736 32.500 0.124 0.000 1.301 191 K HN 0.590 nan 8.250 nan 0.000 0.432 192 S N 0.196 116.057 115.700 0.267 0.000 2.564 192 S HA 0.746 5.227 4.470 0.019 0.000 0.274 192 S C -0.517 174.133 174.600 0.082 0.000 1.124 192 S CA -0.651 57.603 58.200 0.090 0.000 0.869 192 S CB 1.226 64.392 63.200 -0.057 0.000 1.105 192 S HN 0.747 nan 8.310 nan 0.000 0.472 193 G N 0.767 109.572 108.800 0.008 0.000 2.636 193 G HA2 0.295 4.266 3.960 0.019 0.000 0.246 193 G HA3 0.295 4.266 3.960 0.019 0.000 0.246 193 G C 1.053 175.959 174.900 0.010 0.000 1.216 193 G CA -0.154 44.942 45.100 -0.007 0.000 0.854 193 G HN 0.815 nan 8.290 nan 0.000 0.572 194 V N 1.121 121.035 119.914 -0.001 0.000 3.078 194 V HA -0.133 3.999 4.120 0.019 0.000 0.265 194 V C 2.815 178.933 176.094 0.039 0.000 1.122 194 V CA 2.354 64.657 62.300 0.006 0.000 1.141 194 V CB -0.610 31.206 31.823 -0.012 0.000 0.735 194 V HN 0.912 nan 8.190 nan 0.000 0.498 195 S N 0.061 115.772 115.700 0.019 0.000 2.440 195 S HA -0.093 4.389 4.470 0.019 0.000 0.238 195 S C 1.987 176.668 174.600 0.134 0.000 1.010 195 S CA 1.273 59.503 58.200 0.051 0.000 0.972 195 S CB -0.851 62.282 63.200 -0.112 0.000 0.774 195 S HN 0.674 nan 8.310 nan 0.000 0.501 196 G N 0.881 109.728 108.800 0.079 0.000 2.509 196 G HA2 0.202 4.174 3.960 0.019 0.000 0.218 196 G HA3 0.202 4.174 3.960 0.019 0.000 0.218 196 G C 1.393 176.366 174.900 0.121 0.000 1.124 196 G CA 0.429 45.589 45.100 0.099 0.000 0.776 196 G HN 0.784 nan 8.290 nan 0.000 0.547 197 A N -0.337 122.539 122.820 0.093 0.000 2.206 197 A HA 0.523 4.855 4.320 0.019 0.000 0.211 197 A C 1.575 179.203 177.584 0.073 0.000 1.158 197 A CA 1.315 53.386 52.037 0.057 0.000 0.761 197 A CB -0.526 18.474 19.000 -0.001 0.000 0.801 197 A HN 1.721 nan 8.150 nan 0.000 0.473 198 G N -1.109 107.770 108.800 0.132 0.000 2.760 198 G HA2 -0.211 3.761 3.960 0.019 0.000 0.246 198 G HA3 -0.211 3.761 3.960 0.019 0.000 0.246 198 G C 0.300 175.168 174.900 -0.053 0.000 1.359 198 G CA 0.020 45.152 45.100 0.053 0.000 0.861 198 G HN 0.449 nan 8.290 nan 0.000 0.541 199 R N 0.322 120.622 120.500 -0.333 0.000 2.334 199 R HA 0.280 4.631 4.340 0.019 0.000 0.220 199 R C 1.684 177.900 176.300 -0.140 0.000 0.917 199 R CA 0.707 56.593 56.100 -0.357 0.000 1.073 199 R CB -0.577 29.335 30.300 -0.646 0.000 1.056 199 R HN 1.075 nan 8.270 nan 0.000 0.506 200 G N 0.368 109.118 108.800 -0.085 0.000 2.321 200 G HA2 0.135 4.107 3.960 0.019 0.000 0.237 200 G HA3 0.135 4.107 3.960 0.019 0.000 0.237 200 G C -0.176 174.707 174.900 -0.027 0.000 1.282 200 G CA -0.118 44.954 45.100 -0.047 0.000 0.886 200 G HN 0.329 nan 8.290 nan 0.000 0.528 201 A N 3.193 125.999 122.820 -0.025 0.000 2.906 201 A HA 0.471 4.802 4.320 0.019 0.000 0.289 201 A C 0.809 178.389 177.584 -0.007 0.000 1.675 201 A CA -0.303 51.726 52.037 -0.012 0.000 1.372 201 A CB -0.422 18.568 19.000 -0.016 0.000 1.091 201 A HN 0.769 nan 8.150 nan 0.000 0.579 202 K N 0.622 121.020 120.400 -0.003 0.000 2.375 202 K HA 0.435 4.766 4.320 0.019 0.000 0.249 202 K C 0.263 176.863 176.600 -0.000 0.000 0.942 202 K CA -0.743 55.542 56.287 -0.004 0.000 0.806 202 K CB 1.758 34.251 32.500 -0.010 0.000 1.227 202 K HN 0.265 nan 8.250 nan 0.000 0.430 203 E N 1.523 121.722 120.200 -0.002 0.000 2.049 203 E HA -0.291 4.071 4.350 0.019 0.000 0.198 203 E C 1.774 178.372 176.600 -0.003 0.000 1.007 203 E CA 2.125 58.525 56.400 0.001 0.000 0.809 203 E CB -0.207 29.492 29.700 -0.002 0.000 0.749 203 E HN 0.767 nan 8.360 nan 0.000 0.450 204 A N 1.248 124.060 122.820 -0.013 0.000 1.958 204 A HA -0.210 4.121 4.320 0.019 0.000 0.221 204 A C 1.655 179.222 177.584 -0.028 0.000 1.178 204 A CA 1.798 53.820 52.037 -0.025 0.000 0.642 204 A CB -0.443 18.534 19.000 -0.039 0.000 0.816 204 A HN 0.278 nan 8.150 nan 0.000 0.453 205 N N -0.201 118.489 118.700 -0.017 0.000 2.276 205 N HA 0.212 4.964 4.740 0.019 0.000 0.212 205 N C -0.201 175.320 175.510 0.018 0.000 1.127 205 N CA -0.001 53.044 53.050 -0.008 0.000 0.834 205 N CB -0.051 38.437 38.487 0.002 0.000 1.014 205 N HN 0.451 nan 8.380 nan 0.000 0.491 206 L N 0.480 121.716 121.223 0.023 0.000 2.461 206 L HA -0.039 4.312 4.340 0.019 0.000 0.272 206 L C 1.882 178.794 176.870 0.070 0.000 1.197 206 L CA -0.241 54.634 54.840 0.058 0.000 0.836 206 L CB 0.368 42.458 42.059 0.052 0.000 1.105 206 L HN 0.102 nan 8.230 nan 0.000 0.477 207 Y N 1.853 122.157 120.300 0.007 0.000 2.114 207 Y HA -0.324 4.225 4.550 -0.002 0.000 0.282 207 Y C 2.469 178.371 175.900 0.003 0.000 1.165 207 Y CA 2.228 60.331 58.100 0.005 0.000 1.148 207 Y CB 0.059 38.522 38.460 0.005 0.000 0.972 207 Y HN 0.678 nan 8.280 nan 0.000 0.504 208 S N 0.150 115.982 115.700 0.221 0.000 2.469 208 S HA -0.145 4.337 4.470 0.019 0.000 0.238 208 S C 1.595 176.206 174.600 0.018 0.000 0.998 208 S CA 1.274 59.552 58.200 0.131 0.000 0.957 208 S CB -0.185 63.087 63.200 0.121 0.000 0.764 208 S HN 0.538 nan 8.310 nan 0.000 0.514 209 E N 0.453 120.650 120.200 -0.006 0.000 2.216 209 E HA 0.139 4.501 4.350 0.019 0.000 0.192 209 E C 1.675 178.238 176.600 -0.062 0.000 0.973 209 E CA 0.411 56.796 56.400 -0.025 0.000 0.851 209 E CB 0.019 29.711 29.700 -0.013 0.000 0.804 209 E HN 0.425 nan 8.360 nan 0.000 0.477 210 I N 1.037 121.543 120.570 -0.108 0.000 2.810 210 I HA 0.099 4.281 4.170 0.019 0.000 0.262 210 I C 1.277 177.274 176.117 -0.199 0.000 1.131 210 I CA 0.058 61.277 61.300 -0.135 0.000 1.453 210 I CB -1.205 36.714 38.000 -0.134 0.000 1.161 210 I HN -0.216 nan 8.210 nan 0.000 0.444 211 A N 1.539 124.139 122.820 -0.366 0.000 2.531 211 A HA 0.031 4.362 4.320 0.019 0.000 0.236 211 A C 0.855 178.326 177.584 -0.188 0.000 1.062 211 A CA 0.222 52.009 52.037 -0.416 0.000 0.760 211 A CB -0.104 18.398 19.000 -0.829 0.000 0.995 211 A HN 0.482 nan 8.150 nan 0.000 0.501 212 E N -1.048 119.077 120.200 -0.126 0.000 2.513 212 E HA -0.187 4.174 4.350 0.019 0.000 0.257 212 E C 0.227 176.805 176.600 -0.037 0.000 1.098 212 E CA 1.570 57.937 56.400 -0.056 0.000 0.752 212 E CB -2.003 27.678 29.700 -0.032 0.000 1.324 212 E HN 1.758 nan 8.360 nan 0.000 0.403 213 G N -0.470 108.305 108.800 -0.040 0.000 2.547 213 G HA2 0.628 4.600 3.960 0.019 0.000 0.291 213 G HA3 0.628 4.600 3.960 0.019 0.000 0.291 213 G C -0.617 174.281 174.900 -0.004 0.000 1.471 213 G CA -0.343 44.746 45.100 -0.017 0.000 0.798 213 G HN 0.256 nan 8.290 nan 0.000 0.504 214 I N -1.926 118.657 120.570 0.021 0.000 3.264 214 I HA 0.977 5.159 4.170 0.019 0.000 0.315 214 I C -0.327 175.828 176.117 0.064 0.000 1.154 214 I CA -1.090 60.242 61.300 0.053 0.000 0.962 214 I CB 2.531 40.579 38.000 0.080 0.000 1.265 214 I HN 1.185 nan 8.210 nan 0.000 0.463 215 S N 1.017 116.777 115.700 0.099 0.000 2.586 215 S HA 0.467 4.949 4.470 0.019 0.000 0.277 215 S C -0.879 173.762 174.600 0.069 0.000 1.131 215 S CA -0.841 57.404 58.200 0.076 0.000 0.848 215 S CB 0.979 64.204 63.200 0.040 0.000 1.091 215 S HN 0.815 nan 8.310 nan 0.000 0.453 216 S N 1.050 116.709 115.700 -0.068 0.000 2.634 216 S HA 0.809 5.291 4.470 0.019 0.000 0.261 216 S C -0.824 173.742 174.600 -0.056 0.000 1.271 216 S CA -0.269 57.720 58.200 -0.352 0.000 0.985 216 S CB 0.036 62.956 63.200 -0.467 0.000 0.968 216 S HN 1.258 nan 8.310 nan 0.000 0.568 217 Y N -3.610 116.515 120.300 -0.292 0.000 2.565 217 Y HA 0.564 5.129 4.550 0.025 0.000 0.330 217 Y C 0.016 175.825 175.900 -0.151 0.000 1.150 217 Y CA -0.768 57.239 58.100 -0.155 0.000 1.055 217 Y CB 0.468 38.883 38.460 -0.076 0.000 1.337 217 Y HN 0.892 nan 8.280 nan 0.000 0.457 218 G N 1.124 109.945 108.800 0.035 0.000 2.246 218 G HA2 -0.168 3.803 3.960 0.019 0.000 0.273 218 G HA3 -0.168 3.803 3.960 0.019 0.000 0.273 218 G C -0.382 174.454 174.900 -0.106 0.000 1.055 218 G CA -0.079 45.046 45.100 0.043 0.000 0.851 218 G HN 0.920 nan 8.290 nan 0.000 0.500 219 V N -0.020 119.824 119.914 -0.116 0.000 2.843 219 V HA 0.477 4.609 4.120 0.019 0.000 0.305 219 V C 2.029 178.094 176.094 -0.049 0.000 1.065 219 V CA 1.183 63.406 62.300 -0.129 0.000 1.116 219 V CB 0.800 32.556 31.823 -0.111 0.000 0.968 219 V HN 1.173 nan 8.190 nan 0.000 0.487 220 T N 2.112 116.645 114.554 -0.035 0.000 12.892 220 T HA -0.279 4.083 4.350 0.019 0.000 0.418 220 T C 0.534 175.288 174.700 0.089 0.000 1.450 220 T CA 1.904 64.015 62.100 0.018 0.000 2.382 220 T CB -0.621 68.247 68.868 -0.000 0.000 2.816 220 T HN 0.765 nan 8.240 nan 0.000 0.702 221 R N 1.417 121.978 120.500 0.101 0.000 2.750 221 R HA 0.755 5.106 4.340 0.019 0.000 0.281 221 R C -0.733 175.747 176.300 0.300 0.000 0.972 221 R CA -0.827 55.400 56.100 0.210 0.000 0.912 221 R CB 1.872 32.191 30.300 0.031 0.000 1.187 221 R HN 0.512 nan 8.270 nan 0.000 0.464 222 H N 1.706 121.002 119.070 0.378 0.000 3.156 222 H HA 0.079 4.646 4.556 0.018 0.000 0.319 222 H C 0.013 175.509 175.328 0.279 0.000 1.067 222 H CA -0.373 55.834 56.048 0.264 0.000 1.417 222 H CB 1.147 31.021 29.762 0.186 0.000 2.050 222 H HN 0.663 nan 8.280 nan 0.000 0.473 223 R N 1.887 122.313 120.500 -0.124 0.000 2.154 223 R HA -0.155 4.197 4.340 0.019 0.000 0.248 223 R C 1.219 177.525 176.300 0.011 0.000 1.155 223 R CA 1.673 57.703 56.100 -0.116 0.000 0.979 223 R CB -0.216 29.953 30.300 -0.218 0.000 0.869 223 R HN 0.635 nan 8.270 nan 0.000 0.452 224 H N -0.138 119.050 119.070 0.197 0.000 2.521 224 H HA -0.036 4.532 4.556 0.020 0.000 0.286 224 H C 2.078 177.285 175.328 -0.202 0.000 1.034 224 H CA 0.451 56.540 56.048 0.068 0.000 1.278 224 H CB 0.254 30.086 29.762 0.118 0.000 1.386 224 H HN -0.016 nan 8.280 nan 0.000 0.567 225 V N 2.063 121.931 119.914 -0.077 0.000 2.219 225 V HA -0.245 3.886 4.120 0.019 0.000 0.248 225 V C -0.357 175.515 176.094 -0.370 0.000 1.053 225 V CA 2.225 64.396 62.300 -0.215 0.000 1.009 225 V CB -1.259 30.520 31.823 -0.073 0.000 0.636 225 V HN 0.467 nan 8.190 nan 0.000 0.445 226 P HA -0.234 nan 4.420 nan 0.000 0.217 226 P C 1.549 178.672 177.300 -0.295 0.000 1.148 226 P CA 1.927 64.686 63.100 -0.569 0.000 0.828 226 P CB 0.016 31.120 31.700 -0.994 0.000 0.783 227 E N -0.172 119.890 120.200 -0.230 0.000 2.072 227 E HA -0.128 4.233 4.350 0.019 0.000 0.191 227 E C 2.151 178.644 176.600 -0.177 0.000 0.985 227 E CA 0.748 57.059 56.400 -0.149 0.000 0.801 227 E CB -0.370 29.308 29.700 -0.037 0.000 0.750 227 E HN 0.183 nan 8.360 nan 0.000 0.452 228 I N 0.984 121.449 120.570 -0.175 0.000 2.163 228 I HA -0.249 3.933 4.170 0.019 0.000 0.240 228 I C 2.346 178.392 176.117 -0.119 0.000 1.081 228 I CA 1.316 62.525 61.300 -0.152 0.000 1.353 228 I CB -0.269 37.604 38.000 -0.211 0.000 1.054 228 I HN 0.115 nan 8.210 nan 0.000 0.407 229 E N 0.398 120.528 120.200 -0.116 0.000 2.085 229 E HA -0.329 4.033 4.350 0.019 0.000 0.194 229 E C 2.120 178.667 176.600 -0.088 0.000 0.994 229 E CA 1.401 57.758 56.400 -0.073 0.000 0.801 229 E CB -0.215 29.455 29.700 -0.050 0.000 0.743 229 E HN 0.480 nan 8.360 nan 0.000 0.453 230 Q N 0.438 120.160 119.800 -0.129 0.000 2.014 230 Q HA -0.207 4.145 4.340 0.019 0.000 0.207 230 Q C 2.268 178.172 176.000 -0.160 0.000 0.993 230 Q CA 2.089 57.805 55.803 -0.144 0.000 0.850 230 Q CB -0.416 28.206 28.738 -0.193 0.000 0.916 230 Q HN 0.312 nan 8.270 nan 0.000 0.417 231 G N 0.967 109.641 108.800 -0.210 0.000 2.440 231 G HA2 -0.230 3.741 3.960 0.019 0.000 0.218 231 G HA3 -0.230 3.741 3.960 0.019 0.000 0.218 231 G C 1.424 176.278 174.900 -0.076 0.000 1.154 231 G CA 0.970 45.970 45.100 -0.166 0.000 0.767 231 G HN 0.346 nan 8.290 nan 0.000 0.552 232 L N 0.709 121.897 121.223 -0.058 0.000 2.093 232 L HA -0.042 4.309 4.340 0.019 0.000 0.208 232 L C 3.130 179.971 176.870 -0.048 0.000 1.085 232 L CA 1.077 55.899 54.840 -0.030 0.000 0.755 232 L CB -0.474 41.580 42.059 -0.007 0.000 0.904 232 L HN 0.179 nan 8.230 nan 0.000 0.435 233 S N -0.250 115.415 115.700 -0.058 0.000 2.382 233 S HA -0.175 4.306 4.470 0.019 0.000 0.228 233 S C 1.497 176.055 174.600 -0.069 0.000 1.027 233 S CA 1.141 59.302 58.200 -0.065 0.000 0.991 233 S CB -0.277 62.894 63.200 -0.050 0.000 0.823 233 S HN 0.434 nan 8.310 nan 0.000 0.469 234 D N 1.183 121.545 120.400 -0.064 0.000 2.106 234 D HA -0.106 4.545 4.640 0.019 0.000 0.191 234 D C 2.070 178.341 176.300 -0.048 0.000 0.997 234 D CA 1.210 55.178 54.000 -0.053 0.000 0.834 234 D CB -0.426 40.345 40.800 -0.049 0.000 0.956 234 D HN 0.245 nan 8.370 nan 0.000 0.448 235 V N 1.380 121.266 119.914 -0.046 0.000 2.302 235 V HA -0.125 4.006 4.120 0.019 0.000 0.243 235 V C 2.469 178.521 176.094 -0.071 0.000 1.036 235 V CA 1.578 63.852 62.300 -0.044 0.000 1.020 235 V CB -0.822 30.985 31.823 -0.026 0.000 0.657 235 V HN 0.170 nan 8.190 nan 0.000 0.453 236 A N -1.095 121.661 122.820 -0.107 0.000 2.186 236 A HA -0.235 4.096 4.320 0.019 0.000 0.219 236 A C 1.370 178.830 177.584 -0.207 0.000 1.159 236 A CA 1.188 53.101 52.037 -0.206 0.000 0.680 236 A CB -0.650 18.140 19.000 -0.350 0.000 0.787 236 A HN 0.745 nan 8.150 nan 0.000 0.467 237 Q N -1.215 118.510 119.800 -0.125 0.000 2.437 237 Q HA -0.202 4.150 4.340 0.019 0.000 0.274 237 Q C 0.021 175.960 176.000 -0.100 0.000 1.165 237 Q CA 0.817 56.567 55.803 -0.089 0.000 0.925 237 Q CB -2.137 26.564 28.738 -0.063 0.000 1.327 237 Q HN 0.669 nan 8.270 nan 0.000 0.505 238 S N -0.700 114.913 115.700 -0.145 0.000 2.543 238 S HA 0.353 4.834 4.470 0.019 0.000 0.274 238 S C -1.186 173.370 174.600 -0.074 0.000 1.149 238 S CA -1.036 57.099 58.200 -0.108 0.000 0.866 238 S CB 1.630 64.743 63.200 -0.147 0.000 1.111 238 S HN 0.154 nan 8.310 nan 0.000 0.457 239 K N 3.176 123.583 120.400 0.010 0.000 2.430 239 K HA 0.184 4.516 4.320 0.019 0.000 0.280 239 K C -0.736 175.921 176.600 0.095 0.000 1.063 239 K CA 0.231 56.541 56.287 0.040 0.000 1.071 239 K CB -0.242 32.291 32.500 0.054 0.000 0.899 239 K HN 0.522 nan 8.250 nan 0.000 0.473 240 V N 4.340 124.297 119.914 0.072 0.000 2.439 240 V HA 0.216 4.347 4.120 0.019 0.000 0.282 240 V C 0.271 176.421 176.094 0.094 0.000 1.039 240 V CA -0.465 61.909 62.300 0.123 0.000 0.913 240 V CB 1.696 33.567 31.823 0.081 0.000 0.983 240 V HN 0.698 nan 8.190 nan 0.000 0.460 241 T N 4.793 119.411 114.554 0.106 0.000 2.809 241 T HA 0.520 4.882 4.350 0.019 0.000 0.296 241 T C -0.130 174.624 174.700 0.090 0.000 1.015 241 T CA -0.332 61.823 62.100 0.092 0.000 0.954 241 T CB 1.211 70.131 68.868 0.086 0.000 0.950 241 T HN 0.660 nan 8.240 nan 0.000 0.450 242 V N 0.897 120.866 119.914 0.092 0.000 3.406 242 V HA 0.906 5.037 4.120 0.019 0.000 0.305 242 V C 0.062 176.230 176.094 0.122 0.000 1.136 242 V CA -0.908 61.454 62.300 0.103 0.000 1.011 242 V CB 1.875 33.757 31.823 0.098 0.000 1.221 242 V HN 0.670 nan 8.190 nan 0.000 0.454 243 S N 0.734 116.515 115.700 0.136 0.000 2.596 243 S HA 0.683 5.165 4.470 0.019 0.000 0.318 243 S C -1.353 173.362 174.600 0.192 0.000 1.097 243 S CA -0.453 57.826 58.200 0.133 0.000 1.080 243 S CB 0.443 63.699 63.200 0.093 0.000 0.991 243 S HN 0.998 nan 8.310 nan 0.000 0.471 244 F N 4.293 124.241 119.950 -0.002 0.000 2.507 244 F HA 0.636 5.175 4.527 0.020 0.000 0.328 244 F C -0.735 174.981 175.800 -0.141 0.000 1.136 244 F CA -0.240 57.723 58.000 -0.061 0.000 0.930 244 F CB 1.856 40.814 39.000 -0.071 0.000 1.166 244 F HN 0.400 nan 8.300 nan 0.000 0.436 245 T N 7.774 121.881 114.554 -0.744 0.000 2.847 245 T HA 0.432 4.794 4.350 0.019 0.000 0.291 245 T C -2.851 171.245 174.700 -1.008 0.000 0.998 245 T CA -1.319 60.300 62.100 -0.801 0.000 0.967 245 T CB 1.726 70.401 68.868 -0.322 0.000 0.954 245 T HN 0.283 nan 8.240 nan 0.000 0.441 246 P HA 0.553 nan 4.420 nan 0.000 0.281 246 P C -0.952 175.795 177.300 -0.922 0.000 1.249 246 P CA -0.577 61.717 63.100 -1.342 0.000 0.810 246 P CB 0.610 31.041 31.700 -2.114 0.000 1.008 247 H N -0.139 118.795 119.070 -0.226 0.000 2.894 247 H HA 0.496 5.063 4.556 0.019 0.000 0.367 247 H C -1.169 174.400 175.328 0.402 0.000 1.144 247 H CA -0.692 55.429 56.048 0.123 0.000 1.180 247 H CB 1.085 30.870 29.762 0.038 0.000 1.758 247 H HN 0.192 nan 8.280 nan 0.000 0.541 248 L N 3.277 124.759 121.223 0.430 0.000 2.257 248 L HA 0.392 4.744 4.340 0.019 0.000 0.290 248 L C -0.922 176.029 176.870 0.134 0.000 1.044 248 L CA -0.339 54.635 54.840 0.222 0.000 0.810 248 L CB 0.323 42.389 42.059 0.012 0.000 1.193 248 L HN 0.561 nan 8.230 nan 0.000 0.425 249 M N 7.389 127.053 119.600 0.107 0.000 2.233 249 M HA 0.382 4.874 4.480 0.019 0.000 0.355 249 M C -2.147 174.153 176.300 -0.001 0.000 1.191 249 M CA -2.215 53.116 55.300 0.051 0.000 1.101 249 M CB 1.099 33.725 32.600 0.043 0.000 1.592 249 M HN 0.375 nan 8.290 nan 0.000 0.461 250 P HA 0.217 nan 4.420 nan 0.000 0.237 250 P C -1.169 176.094 177.300 -0.061 0.000 1.788 250 P CA 0.105 63.164 63.100 -0.069 0.000 1.061 250 P CB -0.554 31.098 31.700 -0.081 0.000 1.967 251 M N -0.469 119.099 119.600 -0.053 0.000 2.694 251 M HA 0.363 4.854 4.480 0.019 0.000 0.276 251 M C -0.456 175.814 176.300 -0.050 0.000 1.167 251 M CA -0.847 54.423 55.300 -0.050 0.000 0.849 251 M CB 0.902 33.465 32.600 -0.062 0.000 1.705 251 M HN -0.260 nan 8.290 nan 0.000 0.504 252 I N 0.283 120.819 120.570 -0.057 0.000 2.188 252 I HA 0.086 4.267 4.170 0.019 0.000 0.237 252 I C 1.122 177.182 176.117 -0.096 0.000 1.073 252 I CA 0.787 62.040 61.300 -0.078 0.000 1.359 252 I CB -0.145 37.793 38.000 -0.104 0.000 1.083 252 I HN 0.665 nan 8.210 nan 0.000 0.412 253 R N 0.417 120.854 120.500 -0.106 0.000 2.691 253 R HA 0.605 4.956 4.340 0.019 0.000 0.259 253 R C -0.449 175.795 176.300 -0.094 0.000 1.048 253 R CA -0.041 55.995 56.100 -0.107 0.000 1.086 253 R CB 1.259 31.490 30.300 -0.116 0.000 1.166 253 R HN 0.384 nan 8.270 nan 0.000 0.526 254 G N 0.639 109.385 108.800 -0.091 0.000 2.640 254 G HA2 0.081 4.053 3.960 0.019 0.000 0.686 254 G HA3 0.081 4.053 3.960 0.019 0.000 0.686 254 G C -1.093 173.764 174.900 -0.073 0.000 1.229 254 G CA -0.551 44.497 45.100 -0.088 0.000 0.796 254 G HN 0.580 nan 8.290 nan 0.000 0.654 255 M N 1.370 120.933 119.600 -0.061 0.000 2.307 255 M HA 0.646 5.137 4.480 0.019 0.000 0.279 255 M C -1.200 175.101 176.300 0.000 0.000 1.080 255 M CA -0.704 54.571 55.300 -0.043 0.000 0.964 255 M CB 1.806 34.340 32.600 -0.111 0.000 1.825 255 M HN 1.068 nan 8.290 nan 0.000 0.489 256 Q N 2.455 122.286 119.800 0.052 0.000 2.433 256 Q HA 0.761 5.113 4.340 0.019 0.000 0.279 256 Q C -1.867 174.209 176.000 0.126 0.000 1.105 256 Q CA -0.601 55.243 55.803 0.069 0.000 0.815 256 Q CB 2.690 31.459 28.738 0.052 0.000 1.403 256 Q HN 0.734 nan 8.270 nan 0.000 0.435 257 S N 1.071 116.836 115.700 0.108 0.000 2.647 257 S HA 0.484 4.966 4.470 0.019 0.000 0.300 257 S C -1.422 173.201 174.600 0.038 0.000 1.129 257 S CA -0.418 57.857 58.200 0.126 0.000 1.029 257 S CB 1.513 64.808 63.200 0.157 0.000 1.007 257 S HN 0.601 nan 8.310 nan 0.000 0.484 258 T N 6.088 120.634 114.554 -0.013 0.000 2.753 258 T HA 0.476 4.837 4.350 0.019 0.000 0.297 258 T C -0.223 174.296 174.700 -0.301 0.000 0.981 258 T CA -0.234 61.762 62.100 -0.172 0.000 0.956 258 T CB -0.045 68.717 68.868 -0.176 0.000 0.936 258 T HN 0.557 nan 8.240 nan 0.000 0.463 259 I N 3.689 124.061 120.570 -0.329 0.000 2.354 259 I HA 0.374 4.555 4.170 0.019 0.000 0.292 259 I C -0.910 174.995 176.117 -0.354 0.000 0.989 259 I CA -1.044 60.116 61.300 -0.233 0.000 1.188 259 I CB 1.082 39.059 38.000 -0.038 0.000 1.342 259 I HN 0.554 nan 8.210 nan 0.000 0.457 260 Y N 5.913 126.259 120.300 0.076 0.000 2.342 260 Y HA 0.544 5.105 4.550 0.018 0.000 0.338 260 Y C 0.151 176.090 175.900 0.066 0.000 0.965 260 Y CA -0.953 57.187 58.100 0.067 0.000 1.159 260 Y CB 1.552 40.042 38.460 0.049 0.000 1.157 260 Y HN 0.345 nan 8.280 nan 0.000 0.486 261 V N -0.280 119.744 119.914 0.183 0.000 3.001 261 V HA 0.619 4.751 4.120 0.019 0.000 0.314 261 V C -0.666 175.496 176.094 0.113 0.000 1.099 261 V CA -1.178 61.200 62.300 0.131 0.000 0.989 261 V CB 2.207 34.090 31.823 0.100 0.000 1.040 261 V HN 0.721 nan 8.190 nan 0.000 0.434 262 E N 2.342 122.594 120.200 0.087 0.000 2.216 262 E HA 0.508 4.870 4.350 0.019 0.000 0.279 262 E C -0.715 175.922 176.600 0.062 0.000 0.997 262 E CA -0.706 55.734 56.400 0.068 0.000 0.817 262 E CB 1.488 31.216 29.700 0.047 0.000 1.096 262 E HN 0.730 nan 8.360 nan 0.000 0.393 263 M N 2.436 122.071 119.600 0.057 0.000 2.249 263 M HA 0.337 4.828 4.480 0.019 0.000 0.351 263 M C 0.123 176.449 176.300 0.043 0.000 1.180 263 M CA -0.515 54.816 55.300 0.052 0.000 1.127 263 M CB 1.483 34.113 32.600 0.051 0.000 1.546 263 M HN 0.538 nan 8.290 nan 0.000 0.461 264 A N 3.897 126.743 122.820 0.043 0.000 2.346 264 A HA 0.480 4.811 4.320 0.019 0.000 0.252 264 A C -2.367 175.236 177.584 0.031 0.000 1.089 264 A CA -1.216 50.844 52.037 0.037 0.000 0.797 264 A CB -0.737 18.288 19.000 0.041 0.000 1.047 264 A HN 0.479 nan 8.150 nan 0.000 0.494 265 P HA 0.189 nan 4.420 nan 0.000 0.261 265 P C 1.011 178.324 177.300 0.022 0.000 1.173 265 P CA 2.072 65.185 63.100 0.022 0.000 0.760 265 P CB 0.389 32.100 31.700 0.019 0.000 0.783 266 G N 1.190 110.002 108.800 0.020 0.000 2.212 266 G HA2 -0.240 3.731 3.960 0.019 0.000 0.266 266 G HA3 -0.240 3.731 3.960 0.019 0.000 0.266 266 G C 0.199 175.112 174.900 0.021 0.000 0.978 266 G CA 0.080 45.191 45.100 0.019 0.000 0.632 266 G HN 0.542 nan 8.290 nan 0.000 0.537 267 V N 1.316 121.245 119.914 0.025 0.000 2.686 267 V HA 0.652 4.784 4.120 0.019 0.000 0.295 267 V C 0.848 176.960 176.094 0.031 0.000 1.057 267 V CA -0.301 62.016 62.300 0.028 0.000 1.012 267 V CB 1.405 33.248 31.823 0.033 0.000 1.006 267 V HN 0.442 nan 8.190 nan 0.000 0.477 268 R N 1.172 121.690 120.500 0.031 0.000 2.854 268 R HA 0.399 4.751 4.340 0.019 0.000 0.271 268 R C 1.316 177.639 176.300 0.039 0.000 0.996 268 R CA -0.078 56.041 56.100 0.032 0.000 0.961 268 R CB 1.419 31.733 30.300 0.024 0.000 1.182 268 R HN 0.854 nan 8.270 nan 0.000 0.479 269 T N -1.449 113.130 114.554 0.042 0.000 2.778 269 T HA -0.200 4.162 4.350 0.019 0.000 0.269 269 T C 1.380 176.110 174.700 0.050 0.000 1.050 269 T CA 1.568 63.697 62.100 0.048 0.000 1.137 269 T CB -0.202 68.695 68.868 0.047 0.000 0.860 269 T HN 0.663 nan 8.240 nan 0.000 0.468 270 E N 1.981 122.200 120.200 0.030 0.000 2.160 270 E HA -0.187 4.175 4.350 0.019 0.000 0.195 270 E C 1.703 178.346 176.600 0.072 0.000 0.991 270 E CA 1.373 57.792 56.400 0.031 0.000 0.810 270 E CB -0.586 29.113 29.700 -0.002 0.000 0.742 270 E HN 0.566 nan 8.360 nan 0.000 0.466 271 D N 1.336 121.767 120.400 0.052 0.000 2.117 271 D HA -0.061 4.591 4.640 0.019 0.000 0.198 271 D C 2.327 178.658 176.300 0.050 0.000 0.982 271 D CA 0.729 54.757 54.000 0.046 0.000 0.828 271 D CB -0.141 40.678 40.800 0.033 0.000 0.967 271 D HN 0.221 nan 8.370 nan 0.000 0.464 272 L N 0.415 121.673 121.223 0.058 0.000 2.093 272 L HA -0.153 4.199 4.340 0.019 0.000 0.208 272 L C 2.592 179.489 176.870 0.045 0.000 1.085 272 L CA 0.956 55.825 54.840 0.048 0.000 0.755 272 L CB -0.719 41.373 42.059 0.054 0.000 0.904 272 L HN 0.196 nan 8.230 nan 0.000 0.435 273 H N 0.549 119.610 119.070 -0.015 0.000 2.321 273 H HA -0.215 4.353 4.556 0.019 0.000 0.300 273 H C 2.245 177.565 175.328 -0.014 0.000 1.087 273 H CA 2.132 58.163 56.048 -0.028 0.000 1.319 273 H CB 0.242 29.972 29.762 -0.054 0.000 1.379 273 H HN 0.240 nan 8.280 nan 0.000 0.501 274 Q N 0.724 120.600 119.800 0.126 0.000 2.084 274 Q HA -0.171 4.180 4.340 0.019 0.000 0.202 274 Q C 2.503 178.486 176.000 -0.028 0.000 0.978 274 Q CA 2.091 57.937 55.803 0.071 0.000 0.844 274 Q CB -0.292 28.493 28.738 0.078 0.000 0.898 274 Q HN 0.383 nan 8.270 nan 0.000 0.426 275 Q N -0.229 119.555 119.800 -0.026 0.000 2.061 275 Q HA -0.104 4.248 4.340 0.019 0.000 0.204 275 Q C 1.932 177.879 176.000 -0.088 0.000 0.984 275 Q CA 1.834 57.608 55.803 -0.049 0.000 0.846 275 Q CB -0.395 28.326 28.738 -0.029 0.000 0.902 275 Q HN 0.543 nan 8.270 nan 0.000 0.421 276 L N 0.061 121.234 121.223 -0.084 0.000 2.056 276 L HA -0.155 4.196 4.340 0.019 0.000 0.207 276 L C 2.577 179.412 176.870 -0.059 0.000 1.078 276 L CA 1.640 56.454 54.840 -0.043 0.000 0.749 276 L CB -0.545 41.507 42.059 -0.013 0.000 0.901 276 L HN 0.232 nan 8.230 nan 0.000 0.433 277 K N -0.286 120.005 120.400 -0.183 0.000 2.057 277 K HA -0.169 4.163 4.320 0.019 0.000 0.207 277 K C 2.011 178.574 176.600 -0.062 0.000 1.049 277 K CA 1.867 58.070 56.287 -0.141 0.000 0.931 277 K CB -0.017 32.367 32.500 -0.192 0.000 0.714 277 K HN 0.211 nan 8.250 nan 0.000 0.440 278 T N 0.165 114.674 114.554 -0.076 0.000 2.770 278 T HA -0.061 4.300 4.350 0.019 0.000 0.263 278 T C 1.907 176.537 174.700 -0.117 0.000 1.039 278 T CA 1.523 63.581 62.100 -0.071 0.000 1.142 278 T CB -0.145 68.686 68.868 -0.062 0.000 0.868 278 T HN 0.204 nan 8.240 nan 0.000 0.435 279 S N 0.378 115.953 115.700 -0.208 0.000 2.419 279 S HA -0.049 4.432 4.470 0.019 0.000 0.233 279 S C 0.916 175.199 174.600 -0.528 0.000 1.016 279 S CA 0.971 58.924 58.200 -0.413 0.000 0.974 279 S CB -0.231 62.595 63.200 -0.622 0.000 0.786 279 S HN 0.574 nan 8.310 nan 0.000 0.492 280 Y N 0.871 121.155 120.300 -0.026 0.000 2.588 280 Y HA 0.226 4.788 4.550 0.020 0.000 0.247 280 Y C 1.786 177.674 175.900 -0.020 0.000 1.157 280 Y CA -0.990 57.101 58.100 -0.015 0.000 1.215 280 Y CB -0.356 38.100 38.460 -0.007 0.000 1.245 280 Y HN 0.344 nan 8.280 nan 0.000 0.534 281 E N 0.027 120.270 120.200 0.072 0.000 2.130 281 E HA -0.232 4.130 4.350 0.019 0.000 0.196 281 E C 0.456 177.076 176.600 0.034 0.000 0.998 281 E CA 2.012 58.434 56.400 0.038 0.000 0.806 281 E CB -0.119 29.584 29.700 0.004 0.000 0.738 281 E HN 0.327 nan 8.360 nan 0.000 0.459 282 D N 0.691 121.110 120.400 0.033 0.000 2.346 282 D HA 0.015 4.667 4.640 0.019 0.000 0.206 282 D C 0.029 176.344 176.300 0.026 0.000 1.001 282 D CA 0.279 54.290 54.000 0.019 0.000 0.871 282 D CB 0.105 40.909 40.800 0.006 0.000 0.943 282 D HN 0.131 nan 8.370 nan 0.000 0.518 283 E N 1.411 121.659 120.200 0.080 0.000 2.417 283 E HA -0.034 4.328 4.350 0.019 0.000 0.261 283 E C 0.994 177.594 176.600 0.000 0.000 1.000 283 E CA 0.176 56.626 56.400 0.083 0.000 0.919 283 E CB 1.601 31.440 29.700 0.232 0.000 0.955 283 E HN 0.144 nan 8.360 nan 0.000 0.455 284 E N 2.500 122.616 120.200 -0.141 0.000 2.028 284 E HA -0.123 4.239 4.350 0.019 0.000 0.190 284 E C 0.780 177.217 176.600 -0.272 0.000 0.984 284 E CA 1.201 57.418 56.400 -0.305 0.000 0.800 284 E CB -0.047 29.247 29.700 -0.676 0.000 0.758 284 E HN 0.453 nan 8.360 nan 0.000 0.448 285 F N -0.246 119.695 119.950 -0.014 0.000 2.797 285 F HA 0.204 4.743 4.527 0.020 0.000 0.302 285 F C 0.093 175.903 175.800 0.017 0.000 1.130 285 F CA -0.007 57.935 58.000 -0.097 0.000 1.387 285 F CB 0.434 39.298 39.000 -0.226 0.000 1.107 285 F HN -0.196 nan 8.300 nan 0.000 0.577 286 V N 2.160 122.141 119.914 0.112 0.000 2.326 286 V HA 0.315 4.446 4.120 0.019 0.000 0.281 286 V C -0.294 175.801 176.094 0.002 0.000 1.015 286 V CA -0.972 61.300 62.300 -0.047 0.000 0.823 286 V CB 1.162 32.720 31.823 -0.441 0.000 1.009 286 V HN -0.133 nan 8.190 nan 0.000 0.436 287 K N 3.825 124.272 120.400 0.078 0.000 2.213 287 K HA 0.580 4.911 4.320 0.019 0.000 0.270 287 K C -0.659 175.934 176.600 -0.012 0.000 1.002 287 K CA -0.629 55.675 56.287 0.027 0.000 0.868 287 K CB 2.361 34.833 32.500 -0.047 0.000 1.093 287 K HN 0.357 nan 8.250 nan 0.000 0.454 288 V N 5.328 125.230 119.914 -0.020 0.000 2.333 288 V HA 0.245 4.377 4.120 0.019 0.000 0.274 288 V C 0.544 176.611 176.094 -0.045 0.000 1.028 288 V CA -0.744 61.530 62.300 -0.042 0.000 0.851 288 V CB 0.549 32.325 31.823 -0.078 0.000 1.000 288 V HN 0.539 nan 8.190 nan 0.000 0.456 289 L N 3.419 124.623 121.223 -0.033 0.000 2.472 289 L HA 0.355 4.706 4.340 0.019 0.000 0.260 289 L C 0.488 177.395 176.870 0.061 0.000 1.209 289 L CA -0.534 54.294 54.840 -0.020 0.000 0.817 289 L CB 0.332 42.378 42.059 -0.021 0.000 1.106 289 L HN 0.505 nan 8.230 nan 0.000 0.479 290 D N 0.812 121.236 120.400 0.040 0.000 2.362 290 D HA 0.056 4.708 4.640 0.019 0.000 0.242 290 D C 0.031 176.290 176.300 -0.067 0.000 1.132 290 D CA -0.084 53.940 54.000 0.039 0.000 0.907 290 D CB 0.614 41.402 40.800 -0.021 0.000 1.195 290 D HN 0.420 nan 8.370 nan 0.000 0.429 291 E N -0.161 119.907 120.200 -0.221 0.000 2.502 291 E HA 0.175 4.537 4.350 0.019 0.000 0.261 291 E C 1.067 177.568 176.600 -0.165 0.000 0.974 291 E CA 0.579 56.812 56.400 -0.279 0.000 0.936 291 E CB 0.378 29.869 29.700 -0.348 0.000 0.926 291 E HN 0.718 nan 8.360 nan 0.000 0.459 292 G N 1.799 110.494 108.800 -0.175 0.000 2.205 292 G HA2 -0.286 3.685 3.960 0.019 0.000 0.261 292 G HA3 -0.286 3.685 3.960 0.019 0.000 0.261 292 G C 0.242 175.261 174.900 0.199 0.000 0.980 292 G CA 0.192 45.349 45.100 0.094 0.000 0.632 292 G HN 0.421 nan 8.290 nan 0.000 0.533 293 V N 1.438 121.402 119.914 0.085 0.000 2.439 293 V HA 0.574 4.706 4.120 0.019 0.000 0.282 293 V C 0.754 177.016 176.094 0.280 0.000 1.039 293 V CA -0.720 61.660 62.300 0.133 0.000 0.913 293 V CB 1.782 33.630 31.823 0.042 0.000 0.983 293 V HN 0.259 nan 8.190 nan 0.000 0.460 294 V N 7.652 127.734 119.914 0.280 0.000 2.439 294 V HA 0.375 4.507 4.120 0.019 0.000 0.282 294 V C -1.647 174.561 176.094 0.190 0.000 1.039 294 V CA -1.270 61.207 62.300 0.296 0.000 0.913 294 V CB 1.431 33.335 31.823 0.135 0.000 0.983 294 V HN 0.805 nan 8.190 nan 0.000 0.460 295 P HA 0.522 nan 4.420 nan 0.000 0.276 295 P C -0.967 176.425 177.300 0.153 0.000 1.252 295 P CA -0.794 62.416 63.100 0.184 0.000 0.802 295 P CB 1.182 33.001 31.700 0.199 0.000 1.035 296 R N -0.454 120.144 120.500 0.164 0.000 2.515 296 R HA 0.217 4.568 4.340 0.019 0.000 0.291 296 R C 1.305 177.726 176.300 0.201 0.000 1.046 296 R CA -0.262 55.975 56.100 0.228 0.000 0.914 296 R CB 1.252 31.690 30.300 0.230 0.000 1.191 296 R HN 0.526 nan 8.270 nan 0.000 0.435 297 T N -1.473 113.153 114.554 0.121 0.000 2.822 297 T HA -0.217 4.144 4.350 0.019 0.000 0.270 297 T C 1.215 175.921 174.700 0.010 0.000 1.064 297 T CA 1.569 63.665 62.100 -0.007 0.000 1.131 297 T CB -0.287 68.529 68.868 -0.086 0.000 0.858 297 T HN 0.639 nan 8.240 nan 0.000 0.483 298 H N 1.850 120.962 119.070 0.070 0.000 2.457 298 H HA 0.067 4.634 4.556 0.020 0.000 0.297 298 H C 2.146 177.560 175.328 0.142 0.000 1.092 298 H CA 1.417 57.564 56.048 0.164 0.000 1.309 298 H CB -0.409 29.531 29.762 0.297 0.000 1.382 298 H HN 0.406 nan 8.280 nan 0.000 0.535 299 N N 0.448 119.243 118.700 0.159 0.000 2.463 299 N HA -0.032 4.719 4.740 0.019 0.000 0.181 299 N C 0.683 176.159 175.510 -0.056 0.000 1.078 299 N CA 0.964 54.030 53.050 0.027 0.000 0.902 299 N CB 0.717 39.234 38.487 0.051 0.000 0.970 299 N HN 0.398 nan 8.380 nan 0.000 0.451 300 V N -2.102 117.754 119.914 -0.096 0.000 2.841 300 V HA 0.409 4.540 4.120 0.019 0.000 0.363 300 V C 0.115 176.188 176.094 -0.034 0.000 1.330 300 V CA -0.750 61.477 62.300 -0.122 0.000 1.207 300 V CB -0.183 31.481 31.823 -0.266 0.000 1.318 300 V HN -0.114 nan 8.190 nan 0.000 0.603 301 R N 1.269 121.778 120.500 0.015 0.000 2.198 301 R HA 0.592 4.943 4.340 0.019 0.000 0.339 301 R C 1.220 177.525 176.300 0.008 0.000 1.020 301 R CA 0.699 56.802 56.100 0.005 0.000 0.864 301 R CB 0.721 31.040 30.300 0.032 0.000 1.105 301 R HN 0.973 nan 8.270 nan 0.000 0.463 302 G N 2.368 111.149 108.800 -0.032 0.000 2.141 302 G HA2 -0.294 3.678 3.960 0.019 0.000 0.242 302 G HA3 -0.294 3.678 3.960 0.019 0.000 0.242 302 G C -0.251 174.636 174.900 -0.021 0.000 0.982 302 G CA 0.353 45.422 45.100 -0.052 0.000 0.662 302 G HN 0.746 nan 8.290 nan 0.000 0.527 303 S N -1.581 114.135 115.700 0.026 0.000 2.671 303 S HA 0.666 5.147 4.470 0.019 0.000 0.299 303 S C 0.357 174.960 174.600 0.006 0.000 1.116 303 S CA -0.000 58.265 58.200 0.109 0.000 0.912 303 S CB 1.885 65.250 63.200 0.276 0.000 1.130 303 S HN 0.225 nan 8.310 nan 0.000 0.501 304 N N -0.920 117.731 118.700 -0.083 0.000 2.398 304 N HA 0.184 4.936 4.740 0.019 0.000 0.188 304 N C -1.000 174.306 175.510 -0.339 0.000 1.122 304 N CA 0.008 52.835 53.050 -0.371 0.000 0.866 304 N CB -0.314 37.698 38.487 -0.791 0.000 0.970 304 N HN 0.596 nan 8.380 nan 0.000 0.462 305 Y N -0.249 120.074 120.300 0.039 0.000 2.346 305 Y HA 0.248 4.809 4.550 0.019 0.000 0.330 305 Y C 0.359 176.258 175.900 -0.002 0.000 1.178 305 Y CA -0.513 57.668 58.100 0.134 0.000 1.331 305 Y CB 0.704 39.275 38.460 0.185 0.000 1.253 305 Y HN -0.041 nan 8.280 nan 0.000 0.529 306 C N 2.763 122.220 119.300 0.260 0.000 2.498 306 C HA 0.500 4.971 4.460 0.019 0.000 0.316 306 C C -0.608 174.560 174.990 0.298 0.000 1.209 306 C CA -1.043 58.047 59.018 0.120 0.000 1.518 306 C CB 0.396 28.162 27.740 0.044 0.000 2.147 306 C HN 0.837 nan 8.230 nan 0.000 0.483 307 H N 2.394 121.495 119.070 0.051 0.000 2.690 307 H HA 0.749 5.317 4.556 0.020 0.000 0.368 307 H C -0.347 174.993 175.328 0.019 0.000 1.150 307 H CA -0.810 55.257 56.048 0.033 0.000 1.174 307 H CB 1.938 31.725 29.762 0.042 0.000 1.684 307 H HN 0.753 nan 8.280 nan 0.000 0.538 308 M N 0.663 120.342 119.600 0.133 0.000 2.618 308 M HA 0.705 5.197 4.480 0.019 0.000 0.281 308 M C -1.474 174.861 176.300 0.058 0.000 1.267 308 M CA -0.735 54.615 55.300 0.084 0.000 0.845 308 M CB 2.877 35.497 32.600 0.033 0.000 1.732 308 M HN 0.427 nan 8.290 nan 0.000 0.461 309 S N 0.654 116.391 115.700 0.062 0.000 2.550 309 S HA 0.830 5.311 4.470 0.019 0.000 0.270 309 S C -1.718 172.802 174.600 -0.134 0.000 1.145 309 S CA -0.578 57.583 58.200 -0.065 0.000 0.852 309 S CB 2.242 65.410 63.200 -0.053 0.000 1.119 309 S HN 0.707 nan 8.310 nan 0.000 0.465 310 V N 3.432 123.118 119.914 -0.381 0.000 2.769 310 V HA 0.795 4.926 4.120 0.019 0.000 0.312 310 V C -1.307 174.442 176.094 -0.574 0.000 1.061 310 V CA -0.591 61.568 62.300 -0.234 0.000 0.931 310 V CB 1.299 33.095 31.823 -0.044 0.000 1.010 310 V HN 0.787 nan 8.190 nan 0.000 0.433 311 F N 2.591 122.572 119.950 0.051 0.000 2.626 311 F HA 0.686 5.225 4.527 0.020 0.000 0.311 311 F C -2.648 173.182 175.800 0.050 0.000 1.088 311 F CA -2.422 55.605 58.000 0.045 0.000 0.949 311 F CB 2.140 41.163 39.000 0.039 0.000 1.322 311 F HN 0.268 nan 8.300 nan 0.000 0.461 312 P HA 0.088 nan 4.420 nan 0.000 0.278 312 P C -1.103 176.294 177.300 0.162 0.000 1.238 312 P CA -0.111 63.085 63.100 0.159 0.000 0.794 312 P CB 1.518 33.284 31.700 0.111 0.000 0.955 313 D N 1.271 121.753 120.400 0.136 0.000 2.253 313 D HA 0.078 4.730 4.640 0.019 0.000 0.249 313 D C 1.165 177.515 176.300 0.084 0.000 1.049 313 D CA -0.487 53.589 54.000 0.127 0.000 0.929 313 D CB 1.366 42.249 40.800 0.138 0.000 1.176 313 D HN 0.309 nan 8.370 nan 0.000 0.437 314 R N 2.760 123.299 120.500 0.065 0.000 2.115 314 R HA 0.013 4.365 4.340 0.019 0.000 0.230 314 R C 0.644 176.965 176.300 0.035 0.000 1.111 314 R CA 0.591 56.716 56.100 0.042 0.000 0.976 314 R CB 0.047 30.363 30.300 0.027 0.000 0.870 314 R HN 0.502 nan 8.270 nan 0.000 0.445 315 I N 3.603 124.194 120.570 0.035 0.000 2.436 315 I HA 0.102 4.283 4.170 0.019 0.000 0.289 315 I C -2.031 174.108 176.117 0.036 0.000 1.083 315 I CA -2.048 59.269 61.300 0.027 0.000 1.372 315 I CB 1.031 39.043 38.000 0.020 0.000 1.408 315 I HN -0.015 nan 8.210 nan 0.000 0.516 316 P HA -0.022 nan 4.420 nan 0.000 0.263 316 P C 0.849 178.169 177.300 0.034 0.000 1.175 316 P CA 0.815 63.934 63.100 0.031 0.000 0.761 316 P CB 0.576 32.290 31.700 0.023 0.000 0.794 317 G N 2.030 110.854 108.800 0.040 0.000 2.241 317 G HA2 -0.243 3.728 3.960 0.019 0.000 0.244 317 G HA3 -0.243 3.728 3.960 0.019 0.000 0.244 317 G C 0.374 175.306 174.900 0.054 0.000 0.998 317 G CA -0.317 44.808 45.100 0.041 0.000 0.621 317 G HN 0.563 nan 8.290 nan 0.000 0.519 318 R N 0.554 121.093 120.500 0.065 0.000 2.674 318 R HA 0.796 5.147 4.340 0.019 0.000 0.266 318 R C 0.055 176.419 176.300 0.107 0.000 1.016 318 R CA 0.226 56.379 56.100 0.088 0.000 1.062 318 R CB 1.581 31.939 30.300 0.095 0.000 1.142 318 R HN 0.668 nan 8.270 nan 0.000 0.517 319 A N 1.664 124.561 122.820 0.130 0.000 2.556 319 A HA 0.645 4.977 4.320 0.019 0.000 0.294 319 A C -1.122 176.561 177.584 0.166 0.000 1.091 319 A CA -0.719 51.403 52.037 0.141 0.000 0.704 319 A CB 1.268 20.334 19.000 0.111 0.000 1.300 319 A HN 0.594 nan 8.150 nan 0.000 0.406 320 I N 0.980 121.661 120.570 0.186 0.000 2.433 320 I HA 0.453 4.634 4.170 0.019 0.000 0.292 320 I C -1.007 175.214 176.117 0.174 0.000 1.001 320 I CA -0.329 61.048 61.300 0.129 0.000 1.119 320 I CB 1.747 39.830 38.000 0.138 0.000 1.289 320 I HN 0.450 nan 8.210 nan 0.000 0.438 321 I N 7.292 127.887 120.570 0.042 0.000 2.448 321 I HA 0.405 4.587 4.170 0.019 0.000 0.281 321 I C -0.531 175.612 176.117 0.044 0.000 1.027 321 I CA -0.319 61.028 61.300 0.079 0.000 1.111 321 I CB 1.368 39.398 38.000 0.050 0.000 1.236 321 I HN 0.359 nan 8.210 nan 0.000 0.452 322 I N 4.631 125.285 120.570 0.141 0.000 2.331 322 I HA 0.294 4.475 4.170 0.019 0.000 0.292 322 I C 0.252 176.434 176.117 0.107 0.000 0.998 322 I CA -0.120 61.244 61.300 0.107 0.000 1.267 322 I CB 1.699 39.798 38.000 0.166 0.000 1.386 322 I HN 0.472 nan 8.210 nan 0.000 0.476 323 S N 6.631 122.376 115.700 0.075 0.000 2.605 323 S HA 0.677 5.159 4.470 0.019 0.000 0.308 323 S C -0.711 173.926 174.600 0.061 0.000 1.113 323 S CA -0.612 57.628 58.200 0.067 0.000 1.049 323 S CB 1.086 64.318 63.200 0.053 0.000 1.001 323 S HN 0.434 nan 8.310 nan 0.000 0.480 324 V N 4.312 124.258 119.914 0.054 0.000 2.715 324 V HA 0.941 5.072 4.120 0.019 0.000 0.310 324 V C -0.412 175.671 176.094 -0.018 0.000 1.054 324 V CA -0.845 61.470 62.300 0.024 0.000 0.928 324 V CB 1.118 32.957 31.823 0.026 0.000 1.007 324 V HN 0.985 nan 8.190 nan 0.000 0.437 325 I N -0.796 119.751 120.570 -0.038 0.000 3.149 325 I HA 0.605 4.786 4.170 0.019 0.000 0.310 325 I C -1.566 174.507 176.117 -0.073 0.000 1.343 325 I CA -0.674 60.589 61.300 -0.063 0.000 0.955 325 I CB 2.335 40.300 38.000 -0.058 0.000 1.309 325 I HN 0.649 nan 8.210 nan 0.000 0.478 326 D N 3.007 123.358 120.400 -0.081 0.000 2.347 326 D HA 0.134 4.785 4.640 0.019 0.000 0.235 326 D C 0.973 177.216 176.300 -0.094 0.000 1.149 326 D CA -0.231 53.718 54.000 -0.085 0.000 0.850 326 D CB 0.843 41.594 40.800 -0.082 0.000 1.061 326 D HN 0.710 nan 8.370 nan 0.000 0.487 327 N N 4.518 123.158 118.700 -0.100 0.000 2.258 327 N HA -0.210 4.542 4.740 0.019 0.000 0.187 327 N C 1.585 177.044 175.510 -0.086 0.000 1.012 327 N CA 0.805 53.791 53.050 -0.107 0.000 0.870 327 N CB -0.206 38.205 38.487 -0.128 0.000 0.977 327 N HN 0.508 nan 8.380 nan 0.000 0.434 328 L N 0.175 121.345 121.223 -0.089 0.000 2.492 328 L HA 0.054 4.405 4.340 0.019 0.000 0.223 328 L C 1.715 178.523 176.870 -0.103 0.000 1.132 328 L CA 0.050 54.838 54.840 -0.086 0.000 0.850 328 L CB 0.113 42.107 42.059 -0.109 0.000 0.966 328 L HN 0.014 nan 8.230 nan 0.000 0.454 329 V N -1.149 118.697 119.914 -0.113 0.000 3.263 329 V HA 0.015 4.147 4.120 0.019 0.000 0.208 329 V C 1.941 177.949 176.094 -0.142 0.000 1.184 329 V CA 0.306 62.525 62.300 -0.135 0.000 1.341 329 V CB -0.354 31.384 31.823 -0.142 0.000 1.238 329 V HN 0.056 nan 8.190 nan 0.000 0.504 330 K N 1.683 121.994 120.400 -0.148 0.000 2.283 330 K HA -0.020 4.312 4.320 0.019 0.000 0.202 330 K C 1.758 178.292 176.600 -0.109 0.000 1.048 330 K CA 1.484 57.685 56.287 -0.143 0.000 0.948 330 K CB -0.948 31.474 32.500 -0.129 0.000 0.742 330 K HN 0.515 nan 8.250 nan 0.000 0.458 331 G N -1.400 107.342 108.800 -0.098 0.000 2.650 331 G HA2 0.208 4.179 3.960 0.019 0.000 0.214 331 G HA3 0.208 4.179 3.960 0.019 0.000 0.214 331 G C 0.651 175.510 174.900 -0.067 0.000 1.136 331 G CA 0.727 45.776 45.100 -0.085 0.000 0.789 331 G HN 0.484 nan 8.290 nan 0.000 0.536 332 A N -0.664 122.113 122.820 -0.072 0.000 2.196 332 A HA 0.549 4.881 4.320 0.019 0.000 0.174 332 A C 1.957 179.498 177.584 -0.071 0.000 1.272 332 A CA 0.970 52.976 52.037 -0.052 0.000 2.185 332 A CB -0.817 18.167 19.000 -0.027 0.000 2.596 332 A HN 0.059 nan 8.150 nan 0.000 1.043 333 S N 0.660 116.309 115.700 -0.086 0.000 2.387 333 S HA -0.120 4.362 4.470 0.019 0.000 0.230 333 S C 1.924 176.440 174.600 -0.140 0.000 1.035 333 S CA 1.969 60.090 58.200 -0.131 0.000 1.014 333 S CB -0.760 62.338 63.200 -0.171 0.000 0.836 333 S HN 1.088 nan 8.310 nan 0.000 0.466 334 G N 0.761 109.475 108.800 -0.144 0.000 2.446 334 G HA2 -0.291 3.680 3.960 0.019 0.000 0.217 334 G HA3 -0.291 3.680 3.960 0.019 0.000 0.217 334 G C 1.291 176.094 174.900 -0.162 0.000 1.168 334 G CA 1.052 46.047 45.100 -0.174 0.000 0.771 334 G HN 0.535 nan 8.290 nan 0.000 0.551 335 Q N 0.017 119.735 119.800 -0.138 0.000 2.119 335 Q HA 0.056 4.407 4.340 0.019 0.000 0.201 335 Q C 2.838 178.813 176.000 -0.042 0.000 0.972 335 Q CA 1.329 57.069 55.803 -0.106 0.000 0.847 335 Q CB -0.297 28.377 28.738 -0.107 0.000 0.903 335 Q HN 0.416 nan 8.270 nan 0.000 0.433 336 A N 0.880 123.687 122.820 -0.021 0.000 1.859 336 A HA -0.236 4.096 4.320 0.019 0.000 0.217 336 A C 1.976 179.669 177.584 0.182 0.000 1.198 336 A CA 1.686 53.767 52.037 0.074 0.000 0.629 336 A CB -1.030 18.018 19.000 0.080 0.000 0.830 336 A HN 0.505 nan 8.150 nan 0.000 0.446 337 L N -0.268 121.046 121.223 0.152 0.000 2.083 337 L HA -0.173 4.178 4.340 0.019 0.000 0.209 337 L C 2.452 179.444 176.870 0.203 0.000 1.083 337 L CA 2.584 57.582 54.840 0.264 0.000 0.752 337 L CB -0.860 41.289 42.059 0.151 0.000 0.899 337 L HN 0.617 nan 8.230 nan 0.000 0.433 338 Q N -0.731 119.120 119.800 0.085 0.000 2.135 338 Q HA -0.233 4.119 4.340 0.019 0.000 0.204 338 Q C 1.885 177.955 176.000 0.118 0.000 0.981 338 Q CA 1.873 57.727 55.803 0.085 0.000 0.856 338 Q CB -0.021 28.717 28.738 -0.001 0.000 0.902 338 Q HN 0.627 nan 8.270 nan 0.000 0.425 339 N N 0.278 119.031 118.700 0.088 0.000 2.142 339 N HA -0.144 4.607 4.740 0.019 0.000 0.186 339 N C 1.746 177.302 175.510 0.077 0.000 1.023 339 N CA 0.757 53.847 53.050 0.067 0.000 0.852 339 N CB -0.254 38.248 38.487 0.025 0.000 0.998 339 N HN 0.199 nan 8.380 nan 0.000 0.424 340 L N 2.165 123.448 121.223 0.099 0.000 2.017 340 L HA -0.060 4.292 4.340 0.019 0.000 0.208 340 L C 1.748 178.696 176.870 0.131 0.000 1.073 340 L CA 1.492 56.347 54.840 0.024 0.000 0.745 340 L CB -0.953 41.051 42.059 -0.093 0.000 0.894 340 L HN 0.057 nan 8.230 nan 0.000 0.432 341 N N 0.448 119.326 118.700 0.297 0.000 2.036 341 N HA -0.269 4.482 4.740 0.019 0.000 0.199 341 N C 1.911 177.621 175.510 0.332 0.000 1.036 341 N CA 2.480 55.794 53.050 0.441 0.000 0.870 341 N CB -0.546 38.174 38.487 0.388 0.000 1.055 341 N HN 0.703 nan 8.380 nan 0.000 0.436 342 I N -2.349 118.347 120.570 0.210 0.000 2.676 342 I HA -0.066 4.115 4.170 0.019 0.000 0.259 342 I C 1.973 178.150 176.117 0.100 0.000 1.194 342 I CA 0.883 62.270 61.300 0.144 0.000 1.473 342 I CB -0.321 37.742 38.000 0.106 0.000 1.096 342 I HN -0.010 nan 8.210 nan 0.000 0.443 343 M N 0.934 120.582 119.600 0.081 0.000 2.229 343 M HA -0.015 4.477 4.480 0.019 0.000 0.264 343 M C 1.780 178.103 176.300 0.038 0.000 1.063 343 M CA 1.687 57.004 55.300 0.027 0.000 1.114 343 M CB -0.067 32.518 32.600 -0.024 0.000 1.387 343 M HN 0.282 nan 8.290 nan 0.000 0.420 344 L N -0.676 120.612 121.223 0.109 0.000 2.628 344 L HA 0.256 4.607 4.340 0.019 0.000 0.229 344 L C 1.007 177.998 176.870 0.201 0.000 1.137 344 L CA -0.108 54.839 54.840 0.178 0.000 0.909 344 L CB -0.231 41.981 42.059 0.255 0.000 1.137 344 L HN 0.558 nan 8.230 nan 0.000 0.470 345 G N -0.456 108.419 108.800 0.125 0.000 2.221 345 G HA2 -0.323 3.649 3.960 0.019 0.000 0.265 345 G HA3 -0.323 3.649 3.960 0.019 0.000 0.265 345 G C -0.176 174.664 174.900 -0.099 0.000 1.041 345 G CA 0.010 45.110 45.100 -0.000 0.000 0.807 345 G HN 0.275 nan 8.290 nan 0.000 0.502 346 Y N -0.517 119.858 120.300 0.125 0.000 2.519 346 Y HA 0.554 5.116 4.550 0.020 0.000 0.324 346 Y C -1.829 174.137 175.900 0.109 0.000 1.214 346 Y CA -2.438 55.733 58.100 0.119 0.000 1.260 346 Y CB 1.109 39.712 38.460 0.238 0.000 1.311 346 Y HN -0.044 nan 8.280 nan 0.000 0.505 347 P HA 0.007 nan 4.420 nan 0.000 0.266 347 P C 0.340 177.752 177.300 0.188 0.000 1.215 347 P CA 0.366 63.561 63.100 0.158 0.000 0.763 347 P CB 0.536 32.310 31.700 0.122 0.000 0.806 348 E N 2.343 122.643 120.200 0.165 0.000 2.219 348 E HA -0.215 4.146 4.350 0.019 0.000 0.198 348 E C 1.089 177.828 176.600 0.232 0.000 0.998 348 E CA 1.705 58.223 56.400 0.196 0.000 0.818 348 E CB 0.108 29.906 29.700 0.163 0.000 0.741 348 E HN 0.519 nan 8.360 nan 0.000 0.477 349 T N -2.553 112.109 114.554 0.181 0.000 3.065 349 T HA 0.042 4.404 4.350 0.019 0.000 0.252 349 T C 0.804 175.578 174.700 0.123 0.000 1.099 349 T CA 0.065 62.299 62.100 0.224 0.000 1.063 349 T CB -0.109 68.812 68.868 0.088 0.000 0.948 349 T HN -0.132 nan 8.240 nan 0.000 0.506 350 T N 2.623 117.203 114.554 0.043 0.000 2.849 350 T HA 0.361 4.723 4.350 0.019 0.000 0.289 350 T C 1.506 176.074 174.700 -0.220 0.000 1.010 350 T CA 0.925 62.932 62.100 -0.154 0.000 1.161 350 T CB -0.234 68.496 68.868 -0.231 0.000 0.989 350 T HN 0.810 nan 8.240 nan 0.000 0.523 351 G N 2.823 111.432 108.800 -0.318 0.000 2.187 351 G HA2 -0.257 3.714 3.960 0.019 0.000 0.261 351 G HA3 -0.257 3.714 3.960 0.019 0.000 0.261 351 G C 0.496 175.350 174.900 -0.077 0.000 1.000 351 G CA 0.348 45.322 45.100 -0.210 0.000 0.718 351 G HN 0.728 nan 8.290 nan 0.000 0.519 352 L N -0.934 120.259 121.223 -0.051 0.000 3.184 352 L HA 0.404 4.755 4.340 0.019 0.000 0.283 352 L C 1.537 178.443 176.870 0.061 0.000 1.218 352 L CA -0.138 54.697 54.840 -0.009 0.000 1.028 352 L CB 0.496 42.503 42.059 -0.087 0.000 1.400 352 L HN 0.168 nan 8.230 nan 0.000 0.591 353 L N -0.123 121.116 121.223 0.026 0.000 2.783 353 L HA 0.178 4.529 4.340 0.019 0.000 0.236 353 L C 0.389 177.347 176.870 0.146 0.000 1.225 353 L CA -0.320 54.619 54.840 0.165 0.000 1.026 353 L CB -0.501 41.631 42.059 0.122 0.000 1.314 353 L HN 0.224 nan 8.230 nan 0.000 0.489 354 H N 1.777 120.929 119.070 0.138 0.000 3.070 354 H HA 0.038 4.606 4.556 0.020 0.000 0.313 354 H C 0.330 175.766 175.328 0.181 0.000 0.997 354 H CA 0.335 56.451 56.048 0.112 0.000 1.438 354 H CB 0.593 30.388 29.762 0.054 0.000 1.455 354 H HN 0.202 nan 8.280 nan 0.000 0.575 355 Q N 3.842 123.791 119.800 0.248 0.000 2.373 355 Q HA 0.170 4.522 4.340 0.019 0.000 0.255 355 Q C -1.960 174.143 176.000 0.172 0.000 0.980 355 Q CA -1.633 54.283 55.803 0.188 0.000 0.882 355 Q CB 0.295 29.102 28.738 0.115 0.000 1.249 355 Q HN 0.463 nan 8.270 nan 0.000 0.438 356 P HA -0.013 nan 4.420 nan 0.000 0.267 356 P C -0.631 176.750 177.300 0.135 0.000 1.200 356 P CA -0.339 62.840 63.100 0.131 0.000 0.772 356 P CB 0.375 32.142 31.700 0.110 0.000 0.855 357 L N 4.943 126.237 121.223 0.118 0.000 2.282 357 L HA 0.491 4.843 4.340 0.019 0.000 0.287 357 L C -1.134 175.842 176.870 0.176 0.000 1.075 357 L CA 0.006 54.910 54.840 0.106 0.000 0.839 357 L CB -1.240 40.842 42.059 0.039 0.000 1.219 357 L HN 0.181 nan 8.230 nan 0.000 0.434 358 F N 6.395 126.363 119.950 0.030 0.000 2.588 358 F HA 0.707 5.245 4.527 0.020 0.000 0.314 358 F C -1.986 173.830 175.800 0.027 0.000 1.134 358 F CA -1.329 56.694 58.000 0.037 0.000 0.961 358 F CB 0.807 39.836 39.000 0.047 0.000 1.239 358 F HN 0.508 nan 8.300 nan 0.000 0.448 359 P HA 0.000 nan 4.420 nan 0.000 0.216 359 P CA 0.000 62.528 63.100 -0.954 0.000 0.800 359 P CB 0.000 31.208 31.700 -0.820 0.000 0.726