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 2cv4_1_G DATA FIRST_RESID 2 DATA SEQUENCE PGSIPLIGER FPEXEVTTDH GVIKLPDHYV SQGKWFVLFS HPADFTPVXT DATA SEQUENCE TEFVSFARRY EDFQRLGVDL IGLSVDSVFS HIKWKEWIER HIGVRIPFPI DATA SEQUENCE IADPQGTVAR RLGLLHAESA THTVRGVFIV DARGVIRTXL YYPXELGRLV DATA SEQUENCE DEILRIVKAL KLGDSLKRAV PADWPNNEII GEGLIVPPPT TEDQARARXE DATA SEQUENCE SGQYRcLDWW FcWDTPASRD DVEEARRYLR RAAEKPAKLL YE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.239 177.300 -0.101 0.000 1.155 2 P CA 0.000 63.049 63.100 -0.084 0.000 0.800 2 P CB 0.000 31.651 31.700 -0.081 0.000 0.726 3 G N 0.370 109.095 108.800 -0.125 0.000 2.706 3 G HA2 0.561 4.521 3.960 -0.001 0.000 0.297 3 G HA3 0.561 4.521 3.960 -0.001 0.000 0.297 3 G C -1.077 173.772 174.900 -0.085 0.000 1.403 3 G CA -0.464 44.563 45.100 -0.121 0.000 0.954 3 G HN 0.101 nan 8.290 nan 0.000 0.500 4 S N -0.128 115.548 115.700 -0.039 0.000 2.472 4 S HA 0.876 5.345 4.470 -0.001 0.000 0.303 4 S C -0.657 173.954 174.600 0.019 0.000 1.099 4 S CA -0.638 57.554 58.200 -0.014 0.000 1.077 4 S CB 1.767 64.961 63.200 -0.010 0.000 1.031 4 S HN 0.575 nan 8.310 nan 0.000 0.487 5 I N 1.228 121.820 120.570 0.036 0.000 2.984 5 I HA 0.472 4.641 4.170 -0.001 0.000 0.303 5 I C -2.649 173.528 176.117 0.100 0.000 1.381 5 I CA -1.823 59.537 61.300 0.100 0.000 0.988 5 I CB 1.868 39.935 38.000 0.112 0.000 1.307 5 I HN 0.465 nan 8.210 nan 0.000 0.460 6 P HA 0.443 nan 4.420 nan 0.000 0.271 6 P C -1.330 176.057 177.300 0.146 0.000 1.244 6 P CA -0.250 62.901 63.100 0.085 0.000 0.793 6 P CB 0.396 32.115 31.700 0.033 0.000 0.984 7 L N 0.540 121.824 121.223 0.101 0.000 2.370 7 L HA 0.477 4.816 4.340 -0.001 0.000 0.266 7 L C 0.201 177.128 176.870 0.095 0.000 1.002 7 L CA -1.114 53.786 54.840 0.099 0.000 0.818 7 L CB 1.388 43.482 42.059 0.058 0.000 1.325 7 L HN 0.255 nan 8.230 nan 0.000 0.418 8 I N 2.090 122.715 120.570 0.092 0.000 2.752 8 I HA 0.034 4.203 4.170 -0.001 0.000 0.289 8 I C 1.281 177.424 176.117 0.045 0.000 1.197 8 I CA 1.480 62.822 61.300 0.071 0.000 1.432 8 I CB 0.367 38.402 38.000 0.058 0.000 1.359 8 I HN 1.014 nan 8.210 nan 0.000 0.571 9 G N 4.407 113.226 108.800 0.032 0.000 2.284 9 G HA2 -0.188 3.771 3.960 -0.001 0.000 0.216 9 G HA3 -0.188 3.771 3.960 -0.001 0.000 0.216 9 G C 0.182 175.091 174.900 0.015 0.000 1.009 9 G CA -0.413 44.697 45.100 0.016 0.000 0.625 9 G HN 0.602 nan 8.290 nan 0.000 0.501 10 E N 0.655 120.871 120.200 0.027 0.000 2.369 10 E HA 0.508 4.858 4.350 -0.001 0.000 0.255 10 E C 0.499 177.115 176.600 0.027 0.000 1.172 10 E CA -0.661 55.751 56.400 0.021 0.000 0.932 10 E CB 0.857 30.567 29.700 0.016 0.000 1.040 10 E HN 0.213 nan 8.360 nan 0.000 0.454 11 R N 0.833 121.349 120.500 0.026 0.000 2.490 11 R HA 0.155 4.495 4.340 -0.001 0.000 0.278 11 R C -0.596 175.754 176.300 0.082 0.000 1.069 11 R CA -0.424 55.709 56.100 0.056 0.000 1.080 11 R CB 0.456 30.783 30.300 0.045 0.000 1.030 11 R HN 0.402 nan 8.270 nan 0.000 0.491 12 F N 4.743 124.687 119.950 -0.010 0.000 2.538 12 F HA 0.192 4.718 4.527 -0.001 0.000 0.371 12 F C -1.681 174.114 175.800 -0.007 0.000 1.087 12 F CA -1.586 56.404 58.000 -0.016 0.000 1.250 12 F CB 0.581 39.612 39.000 0.051 0.000 1.110 12 F HN 0.392 nan 8.300 nan 0.000 0.570 13 P HA -0.075 nan 4.420 nan 0.000 0.261 13 P C -0.593 176.696 177.300 -0.019 0.000 1.173 13 P CA 0.305 63.267 63.100 -0.230 0.000 0.760 13 P CB 0.451 31.930 31.700 -0.368 0.000 0.783 17 V N -0.826 119.077 119.914 -0.019 0.000 2.876 17 V HA 0.731 4.850 4.120 -0.001 0.000 0.312 17 V C -0.248 175.824 176.094 -0.037 0.000 1.085 17 V CA -0.535 61.755 62.300 -0.016 0.000 0.945 17 V CB 1.997 33.819 31.823 -0.001 0.000 1.017 17 V HN 0.573 nan 8.190 nan 0.000 0.428 18 T N 3.693 118.228 114.554 -0.032 0.000 2.806 18 T HA 0.688 5.038 4.350 -0.001 0.000 0.290 18 T C 0.219 174.893 174.700 -0.043 0.000 0.966 18 T CA 0.340 62.412 62.100 -0.046 0.000 1.060 18 T CB 0.973 69.808 68.868 -0.055 0.000 0.927 18 T HN 1.325 nan 8.240 nan 0.000 0.485 19 T N -0.528 113.997 114.554 -0.049 0.000 2.865 19 T HA 0.385 4.734 4.350 -0.001 0.000 0.294 19 T C 0.716 175.402 174.700 -0.023 0.000 1.119 19 T CA -0.755 61.326 62.100 -0.032 0.000 1.007 19 T CB 1.472 70.291 68.868 -0.083 0.000 1.225 19 T HN 0.289 nan 8.240 nan 0.000 0.515 20 D N -0.250 120.154 120.400 0.007 0.000 2.200 20 D HA -0.179 4.460 4.640 -0.001 0.000 0.192 20 D C 1.385 177.779 176.300 0.156 0.000 1.008 20 D CA 2.091 56.119 54.000 0.047 0.000 0.872 20 D CB -0.133 40.626 40.800 -0.069 0.000 0.923 20 D HN 0.758 nan 8.370 nan 0.000 0.447 21 H N -1.901 117.149 119.070 -0.032 0.000 2.586 21 H HA 0.434 4.990 4.556 -0.001 0.000 0.273 21 H C 1.001 176.296 175.328 -0.055 0.000 0.997 21 H CA -0.335 55.687 56.048 -0.043 0.000 1.177 21 H CB 0.918 30.652 29.762 -0.046 0.000 1.471 21 H HN 0.181 nan 8.280 nan 0.000 0.538 22 G N 0.457 109.285 108.800 0.046 0.000 2.316 22 G HA2 -0.149 3.811 3.960 -0.001 0.000 0.349 22 G HA3 -0.149 3.811 3.960 -0.001 0.000 0.349 22 G C -1.260 173.614 174.900 -0.042 0.000 1.274 22 G CA -0.716 44.381 45.100 -0.005 0.000 1.018 22 G HN 0.036 nan 8.290 nan 0.000 0.486 23 V N 0.883 120.768 119.914 -0.048 0.000 2.583 23 V HA 0.643 4.763 4.120 -0.001 0.000 0.287 23 V C 0.737 176.771 176.094 -0.100 0.000 1.051 23 V CA 0.030 62.292 62.300 -0.062 0.000 1.010 23 V CB 1.029 32.827 31.823 -0.041 0.000 0.988 23 V HN 0.623 nan 8.190 nan 0.000 0.478 24 I N 3.803 124.297 120.570 -0.127 0.000 2.769 24 I HA 0.468 4.638 4.170 -0.001 0.000 0.298 24 I C -0.412 175.625 176.117 -0.134 0.000 1.128 24 I CA -0.871 60.304 61.300 -0.209 0.000 1.031 24 I CB 2.471 40.260 38.000 -0.351 0.000 1.235 24 I HN 0.499 nan 8.210 nan 0.000 0.423 25 K N 5.990 126.322 120.400 -0.113 0.000 2.213 25 K HA 0.658 4.977 4.320 -0.001 0.000 0.270 25 K C -1.547 175.007 176.600 -0.077 0.000 1.002 25 K CA -0.489 55.763 56.287 -0.059 0.000 0.868 25 K CB 1.136 33.619 32.500 -0.029 0.000 1.093 25 K HN 0.504 nan 8.250 nan 0.000 0.454 26 L N 6.434 127.646 121.223 -0.018 0.000 2.334 26 L HA 0.449 4.788 4.340 -0.001 0.000 0.276 26 L C -1.620 175.338 176.870 0.146 0.000 1.014 26 L CA -1.907 52.924 54.840 -0.016 0.000 0.815 26 L CB 2.043 44.125 42.059 0.038 0.000 1.268 26 L HN 0.618 nan 8.230 nan 0.000 0.428 27 P HA 0.072 nan 4.420 nan 0.000 0.261 27 P C 0.115 177.413 177.300 -0.003 0.000 1.268 27 P CA 0.054 63.174 63.100 0.034 0.000 0.833 27 P CB 0.461 32.319 31.700 0.263 0.000 1.231 28 D N -0.317 120.080 120.400 -0.005 0.000 2.149 28 D HA -0.249 4.390 4.640 -0.001 0.000 0.194 28 D C 1.939 178.172 176.300 -0.112 0.000 1.001 28 D CA 1.231 55.212 54.000 -0.033 0.000 0.849 28 D CB -1.292 39.493 40.800 -0.025 0.000 0.939 28 D HN 0.318 nan 8.370 nan 0.000 0.449 29 H N -0.978 117.905 119.070 -0.312 0.000 2.460 29 H HA -0.174 4.382 4.556 -0.001 0.000 0.297 29 H C 1.118 176.095 175.328 -0.586 0.000 1.103 29 H CA 1.374 57.120 56.048 -0.503 0.000 1.292 29 H CB 0.074 29.392 29.762 -0.739 0.000 1.376 29 H HN 0.316 nan 8.280 nan 0.000 0.531 30 Y N -1.387 118.836 120.300 -0.128 0.000 2.500 30 Y HA 0.016 4.566 4.550 -0.001 0.000 0.284 30 Y C 2.763 178.649 175.900 -0.022 0.000 1.118 30 Y CA 0.375 58.431 58.100 -0.074 0.000 1.241 30 Y CB -0.145 38.274 38.460 -0.069 0.000 1.171 30 Y HN -0.083 nan 8.280 nan 0.000 0.540 31 V N 0.228 120.206 119.914 0.106 0.000 2.332 31 V HA -0.289 3.830 4.120 -0.001 0.000 0.248 31 V C 2.262 178.367 176.094 0.017 0.000 1.055 31 V CA 2.304 64.645 62.300 0.069 0.000 1.038 31 V CB -1.090 30.763 31.823 0.050 0.000 0.651 31 V HN 0.557 nan 8.190 nan 0.000 0.450 32 S N -0.278 115.397 115.700 -0.043 0.000 2.507 32 S HA -0.167 4.303 4.470 -0.001 0.000 0.235 32 S C 1.568 176.127 174.600 -0.069 0.000 0.988 32 S CA 0.969 59.128 58.200 -0.068 0.000 0.944 32 S CB -0.300 62.831 63.200 -0.114 0.000 0.762 32 S HN 0.765 nan 8.310 nan 0.000 0.526 33 Q N 0.228 119.994 119.800 -0.057 0.000 2.247 33 Q HA 0.356 4.695 4.340 -0.001 0.000 0.211 33 Q C 1.125 177.155 176.000 0.050 0.000 0.861 33 Q CA 0.162 55.951 55.803 -0.024 0.000 0.949 33 Q CB 0.572 29.287 28.738 -0.038 0.000 1.115 33 Q HN 0.696 nan 8.270 nan 0.000 0.507 34 G N 1.941 110.784 108.800 0.072 0.000 2.148 34 G HA2 -0.299 3.661 3.960 -0.001 0.000 0.254 34 G HA3 -0.299 3.661 3.960 -0.001 0.000 0.254 34 G C -0.065 174.953 174.900 0.196 0.000 0.981 34 G CA 0.274 45.442 45.100 0.113 0.000 0.670 34 G HN 0.182 nan 8.290 nan 0.000 0.528 35 K N -0.797 119.741 120.400 0.230 0.000 2.138 35 K HA 0.507 4.826 4.320 -0.001 0.000 0.263 35 K C -0.094 176.754 176.600 0.414 0.000 0.965 35 K CA -0.930 55.555 56.287 0.329 0.000 0.868 35 K CB 0.934 33.623 32.500 0.316 0.000 1.083 35 K HN 0.129 nan 8.250 nan 0.000 0.443 36 W N 2.862 124.224 121.300 0.104 0.000 2.183 36 W HA 0.322 4.981 4.660 -0.001 0.000 0.348 36 W C 0.006 176.549 176.519 0.040 0.000 1.257 36 W CA -0.131 57.248 57.345 0.056 0.000 1.324 36 W CB 0.241 29.697 29.460 -0.007 0.000 1.144 36 W HN 0.409 nan 8.180 nan 0.000 0.622 37 F N -0.895 119.017 119.950 -0.063 0.000 2.619 37 F HA 0.764 5.290 4.527 -0.001 0.000 0.308 37 F C -1.617 174.030 175.800 -0.255 0.000 1.097 37 F CA -1.793 55.978 58.000 -0.381 0.000 0.953 37 F CB 0.552 38.932 39.000 -1.033 0.000 1.287 37 F HN -0.034 nan 8.300 nan 0.000 0.446 38 V N 3.950 123.742 119.914 -0.204 0.000 2.409 38 V HA 0.464 4.583 4.120 -0.001 0.000 0.291 38 V C -0.741 175.264 176.094 -0.150 0.000 1.020 38 V CA -0.690 61.488 62.300 -0.202 0.000 0.848 38 V CB 1.613 33.307 31.823 -0.215 0.000 0.990 38 V HN 0.897 nan 8.190 nan 0.000 0.430 39 L N 7.179 128.365 121.223 -0.061 0.000 2.305 39 L HA 0.747 5.087 4.340 -0.001 0.000 0.284 39 L C -1.072 175.833 176.870 0.059 0.000 1.013 39 L CA -0.385 54.424 54.840 -0.051 0.000 0.819 39 L CB 0.896 43.028 42.059 0.122 0.000 1.227 39 L HN 0.684 nan 8.230 nan 0.000 0.417 40 F N 2.118 122.000 119.950 -0.112 0.000 2.563 40 F HA 0.840 5.366 4.527 -0.001 0.000 0.316 40 F C -0.270 175.554 175.800 0.040 0.000 1.076 40 F CA -0.778 57.171 58.000 -0.085 0.000 0.921 40 F CB 1.497 40.377 39.000 -0.200 0.000 1.209 40 F HN 0.386 nan 8.300 nan 0.000 0.462 41 S N -0.046 115.726 115.700 0.120 0.000 2.607 41 S HA 0.774 5.243 4.470 -0.001 0.000 0.303 41 S C -1.592 172.910 174.600 -0.163 0.000 1.086 41 S CA -0.760 57.512 58.200 0.120 0.000 0.995 41 S CB 1.586 64.876 63.200 0.151 0.000 1.084 41 S HN 0.788 nan 8.310 nan 0.000 0.507 42 H N 0.422 119.634 119.070 0.237 0.000 2.717 42 H HA 0.463 5.018 4.556 -0.001 0.000 0.366 42 H C -2.004 173.401 175.328 0.128 0.000 1.132 42 H CA -1.619 54.566 56.048 0.228 0.000 1.180 42 H CB 1.820 31.777 29.762 0.326 0.000 1.678 42 H HN 0.388 nan 8.280 nan 0.000 0.537 43 P HA 0.020 nan 4.420 nan 0.000 0.217 43 P C -0.308 176.908 177.300 -0.140 0.000 1.151 43 P CA 1.095 64.238 63.100 0.073 0.000 0.828 43 P CB 0.821 32.585 31.700 0.107 0.000 0.788 44 A N -1.015 121.697 122.820 -0.179 0.000 2.590 44 A HA 0.409 4.729 4.320 -0.001 0.000 0.294 44 A C -1.485 175.775 177.584 -0.540 0.000 1.046 44 A CA -0.694 51.131 52.037 -0.353 0.000 0.684 44 A CB 0.295 18.910 19.000 -0.641 0.000 1.279 44 A HN -0.177 nan 8.150 nan 0.000 0.415 45 D N 0.036 119.975 120.400 -0.768 0.000 2.368 45 D HA 0.485 5.124 4.640 -0.001 0.000 0.240 45 D C 0.342 175.800 176.300 -1.403 0.000 1.169 45 D CA 0.715 53.638 54.000 -1.796 0.000 0.906 45 D CB -0.173 39.942 40.800 -1.142 0.000 1.187 45 D HN 0.595 nan 8.370 nan 0.000 0.435 46 F N -1.543 117.186 119.950 -2.035 0.000 3.071 46 F HA -0.253 4.274 4.527 -0.001 0.000 0.295 46 F C 0.391 175.833 175.800 -0.596 0.000 0.919 46 F CA 0.476 57.860 58.000 -1.026 0.000 1.050 46 F CB -1.885 36.688 39.000 -0.713 0.000 1.040 46 F HN 0.251 nan 8.300 nan 0.000 0.692 47 T N -3.562 110.772 114.554 -0.366 0.000 2.893 47 T HA 0.580 4.930 4.350 -0.001 0.000 0.291 47 T C -1.608 173.093 174.700 0.002 0.000 1.028 47 T CA -1.855 60.160 62.100 -0.143 0.000 0.995 47 T CB 2.727 71.517 68.868 -0.130 0.000 1.051 47 T HN -0.259 nan 8.240 nan 0.000 0.470 48 P HA -0.039 nan 4.420 nan 0.000 0.211 48 P C 0.889 178.269 177.300 0.133 0.000 1.179 48 P CA 0.359 63.506 63.100 0.079 0.000 0.910 48 P CB -0.226 31.504 31.700 0.051 0.000 0.785 52 T N 1.178 115.868 114.554 0.226 0.000 2.915 52 T HA 0.007 4.357 4.350 -0.001 0.000 0.269 52 T C 1.489 176.293 174.700 0.174 0.000 1.071 52 T CA 1.676 63.882 62.100 0.177 0.000 1.132 52 T CB -0.214 68.731 68.868 0.129 0.000 0.878 52 T HN 0.450 nan 8.240 nan 0.000 0.479 53 E N -0.040 120.310 120.200 0.250 0.000 2.107 53 E HA 0.056 4.405 4.350 -0.001 0.000 0.191 53 E C 1.726 178.498 176.600 0.287 0.000 0.982 53 E CA 0.744 57.271 56.400 0.211 0.000 0.809 53 E CB -0.223 29.673 29.700 0.327 0.000 0.756 53 E HN 0.473 nan 8.360 nan 0.000 0.459 54 F N 0.554 120.611 119.950 0.178 0.000 2.134 54 F HA -0.196 4.330 4.527 -0.001 0.000 0.299 54 F C 2.273 178.189 175.800 0.194 0.000 1.097 54 F CA 0.808 58.937 58.000 0.215 0.000 1.264 54 F CB -0.572 38.359 39.000 -0.114 0.000 1.001 54 F HN -0.125 nan 8.300 nan 0.000 0.479 55 V N -1.323 118.746 119.914 0.259 0.000 2.407 55 V HA -0.274 3.846 4.120 -0.001 0.000 0.248 55 V C 2.503 178.676 176.094 0.132 0.000 1.055 55 V CA 1.926 64.324 62.300 0.163 0.000 1.049 55 V CB -0.895 31.008 31.823 0.133 0.000 0.662 55 V HN 0.414 nan 8.190 nan 0.000 0.455 56 S N -0.461 115.287 115.700 0.080 0.000 2.355 56 S HA -0.156 4.313 4.470 -0.001 0.000 0.222 56 S C 1.899 176.484 174.600 -0.026 0.000 1.031 56 S CA 1.450 59.631 58.200 -0.031 0.000 0.993 56 S CB -0.396 62.707 63.200 -0.162 0.000 0.859 56 S HN 0.460 nan 8.310 nan 0.000 0.453 57 F N 2.150 122.086 119.950 -0.024 0.000 2.126 57 F HA 0.034 4.561 4.527 -0.001 0.000 0.299 57 F C 2.671 178.598 175.800 0.213 0.000 1.096 57 F CA 0.931 58.915 58.000 -0.027 0.000 1.255 57 F CB -1.010 37.761 39.000 -0.382 0.000 0.997 57 F HN 0.303 nan 8.300 nan 0.000 0.479 58 A N -0.037 123.061 122.820 0.463 0.000 1.940 58 A HA -0.185 4.135 4.320 -0.001 0.000 0.219 58 A C 2.332 180.082 177.584 0.277 0.000 1.176 58 A CA 1.406 53.661 52.037 0.362 0.000 0.631 58 A CB -0.431 18.674 19.000 0.174 0.000 0.814 58 A HN 0.168 nan 8.150 nan 0.000 0.446 59 R N -0.374 120.246 120.500 0.200 0.000 2.115 59 R HA 0.017 4.356 4.340 -0.001 0.000 0.226 59 R C 1.418 177.819 176.300 0.168 0.000 1.100 59 R CA 1.024 57.212 56.100 0.147 0.000 0.980 59 R CB -0.429 29.922 30.300 0.084 0.000 0.875 59 R HN 0.546 nan 8.270 nan 0.000 0.445 60 R N -0.310 120.313 120.500 0.207 0.000 2.356 60 R HA 0.074 4.413 4.340 -0.001 0.000 0.234 60 R C 1.244 177.759 176.300 0.357 0.000 0.929 60 R CA -0.175 56.030 56.100 0.176 0.000 1.084 60 R CB -0.067 30.278 30.300 0.075 0.000 1.105 60 R HN 0.214 nan 8.270 nan 0.000 0.515 61 Y N 1.991 122.466 120.300 0.291 0.000 2.145 61 Y HA -0.251 4.299 4.550 -0.001 0.000 0.286 61 Y C 2.063 178.115 175.900 0.252 0.000 1.145 61 Y CA 1.585 59.879 58.100 0.324 0.000 1.148 61 Y CB 0.348 38.967 38.460 0.266 0.000 0.981 61 Y HN 0.011 nan 8.280 nan 0.000 0.507 62 E N 0.322 120.617 120.200 0.159 0.000 2.058 62 E HA -0.236 4.113 4.350 -0.001 0.000 0.194 62 E C 1.809 178.398 176.600 -0.019 0.000 0.997 62 E CA 1.562 57.988 56.400 0.044 0.000 0.801 62 E CB -0.517 29.238 29.700 0.092 0.000 0.746 62 E HN 0.591 nan 8.360 nan 0.000 0.450 63 D N -0.005 120.381 120.400 -0.024 0.000 2.133 63 D HA -0.153 4.486 4.640 -0.001 0.000 0.195 63 D C 1.877 178.068 176.300 -0.183 0.000 0.997 63 D CA 0.856 54.789 54.000 -0.113 0.000 0.840 63 D CB -0.403 40.266 40.800 -0.218 0.000 0.947 63 D HN 0.139 nan 8.370 nan 0.000 0.452 64 F N 1.131 120.990 119.950 -0.152 0.000 2.146 64 F HA -0.090 4.436 4.527 -0.001 0.000 0.298 64 F C 2.612 178.286 175.800 -0.210 0.000 1.096 64 F CA 0.770 58.657 58.000 -0.188 0.000 1.275 64 F CB -0.291 38.598 39.000 -0.185 0.000 1.008 64 F HN -0.100 nan 8.300 nan 0.000 0.480 65 Q N -0.015 119.722 119.800 -0.105 0.000 2.124 65 Q HA -0.182 4.158 4.340 -0.001 0.000 0.202 65 Q C 2.358 178.330 176.000 -0.048 0.000 0.977 65 Q CA 1.019 56.744 55.803 -0.131 0.000 0.850 65 Q CB -0.549 28.070 28.738 -0.198 0.000 0.901 65 Q HN 0.404 nan 8.270 nan 0.000 0.429 66 R N 0.552 121.027 120.500 -0.042 0.000 2.152 66 R HA -0.042 4.297 4.340 -0.001 0.000 0.232 66 R C 1.720 178.001 176.300 -0.033 0.000 1.117 66 R CA 0.665 56.751 56.100 -0.024 0.000 0.981 66 R CB 0.027 30.318 30.300 -0.016 0.000 0.870 66 R HN 0.219 nan 8.270 nan 0.000 0.451 67 L N -0.523 120.668 121.223 -0.053 0.000 2.628 67 L HA 0.227 4.567 4.340 -0.001 0.000 0.229 67 L C 0.843 177.650 176.870 -0.105 0.000 1.137 67 L CA 0.290 55.072 54.840 -0.096 0.000 0.909 67 L CB 0.535 42.508 42.059 -0.143 0.000 1.137 67 L HN 0.355 nan 8.230 nan 0.000 0.470 68 G N 1.011 109.791 108.800 -0.033 0.000 2.246 68 G HA2 -0.227 3.733 3.960 -0.001 0.000 0.273 68 G HA3 -0.227 3.733 3.960 -0.001 0.000 0.273 68 G C -0.172 174.764 174.900 0.061 0.000 1.055 68 G CA 0.155 45.268 45.100 0.020 0.000 0.851 68 G HN 0.147 nan 8.290 nan 0.000 0.500 69 V N 0.131 120.076 119.914 0.052 0.000 2.540 69 V HA 0.574 4.693 4.120 -0.001 0.000 0.302 69 V C -0.171 175.946 176.094 0.039 0.000 1.035 69 V CA -1.122 61.240 62.300 0.104 0.000 0.873 69 V CB 1.999 33.913 31.823 0.152 0.000 0.992 69 V HN 0.292 nan 8.190 nan 0.000 0.428 70 D N 2.711 123.111 120.400 0.000 0.000 2.326 70 D HA 0.651 5.291 4.640 -0.001 0.000 0.251 70 D C -0.862 175.301 176.300 -0.229 0.000 1.023 70 D CA -0.277 53.683 54.000 -0.066 0.000 0.966 70 D CB 2.269 43.075 40.800 0.011 0.000 1.156 70 D HN 0.319 nan 8.370 nan 0.000 0.494 71 L N 1.963 123.070 121.223 -0.194 0.000 2.329 71 L HA 0.616 4.955 4.340 -0.001 0.000 0.279 71 L C -0.235 176.409 176.870 -0.376 0.000 1.014 71 L CA -0.794 53.796 54.840 -0.416 0.000 0.814 71 L CB 2.202 43.864 42.059 -0.663 0.000 1.257 71 L HN 0.237 nan 8.230 nan 0.000 0.424 72 I N 1.294 121.536 120.570 -0.547 0.000 2.586 72 I HA 0.576 4.745 4.170 -0.001 0.000 0.288 72 I C -0.046 175.525 176.117 -0.909 0.000 1.147 72 I CA -0.130 60.879 61.300 -0.485 0.000 1.047 72 I CB 1.745 39.604 38.000 -0.235 0.000 1.244 72 I HN 0.625 nan 8.210 nan 0.000 0.429 73 G N 6.460 114.755 108.800 -0.843 0.000 2.522 73 G HA2 0.675 4.635 3.960 -0.001 0.000 0.304 73 G HA3 0.675 4.635 3.960 -0.001 0.000 0.304 73 G C -1.553 173.177 174.900 -0.283 0.000 1.210 73 G CA -0.659 43.898 45.100 -0.904 0.000 0.960 73 G HN 0.681 nan 8.290 nan 0.000 0.497 74 L N -0.037 121.156 121.223 -0.050 0.000 2.614 74 L HA 0.603 4.943 4.340 -0.001 0.000 0.264 74 L C -0.636 176.380 176.870 0.243 0.000 0.940 74 L CA -0.519 54.383 54.840 0.104 0.000 0.903 74 L CB 1.929 44.045 42.059 0.096 0.000 1.306 74 L HN 0.734 nan 8.230 nan 0.000 0.410 75 S N 2.389 118.237 115.700 0.246 0.000 2.595 75 S HA 0.523 4.992 4.470 -0.001 0.000 0.281 75 S C 0.427 175.174 174.600 0.244 0.000 1.117 75 S CA -0.545 57.814 58.200 0.265 0.000 0.873 75 S CB 2.072 65.424 63.200 0.254 0.000 1.108 75 S HN 0.412 nan 8.310 nan 0.000 0.477 76 V N 2.270 122.285 119.914 0.168 0.000 3.510 76 V HA 0.097 4.216 4.120 -0.001 0.000 0.270 76 V C 0.770 176.917 176.094 0.088 0.000 1.201 76 V CA 0.767 63.142 62.300 0.125 0.000 1.166 76 V CB -0.915 30.984 31.823 0.126 0.000 0.825 76 V HN 0.701 nan 8.190 nan 0.000 0.484 77 D N 0.755 121.219 120.400 0.107 0.000 2.383 77 D HA 0.268 4.907 4.640 -0.001 0.000 0.248 77 D C 0.648 176.839 176.300 -0.181 0.000 1.170 77 D CA 0.289 54.300 54.000 0.018 0.000 0.977 77 D CB 1.448 42.279 40.800 0.051 0.000 1.120 77 D HN 0.390 nan 8.370 nan 0.000 0.481 78 S N -0.896 114.701 115.700 -0.173 0.000 2.608 78 S HA 0.057 4.526 4.470 -0.001 0.000 0.261 78 S C 1.548 175.803 174.600 -0.574 0.000 1.314 78 S CA -0.512 57.528 58.200 -0.267 0.000 0.992 78 S CB 0.935 64.127 63.200 -0.013 0.000 0.935 78 S HN 0.339 nan 8.310 nan 0.000 0.564 79 V N -1.620 117.918 119.914 -0.627 0.000 2.667 79 V HA -0.014 4.105 4.120 -0.001 0.000 0.252 79 V C 1.847 177.708 176.094 -0.388 0.000 1.065 79 V CA 1.160 63.115 62.300 -0.576 0.000 1.083 79 V CB -1.604 29.908 31.823 -0.519 0.000 0.692 79 V HN 0.758 nan 8.190 nan 0.000 0.468 80 F N 1.789 121.717 119.950 -0.036 0.000 2.134 80 F HA -0.046 4.480 4.527 -0.001 0.000 0.299 80 F C 2.773 178.628 175.800 0.093 0.000 1.097 80 F CA 1.701 59.722 58.000 0.035 0.000 1.264 80 F CB -1.228 37.788 39.000 0.027 0.000 1.001 80 F HN 0.099 nan 8.300 nan 0.000 0.479 81 S N -1.214 114.614 115.700 0.214 0.000 2.368 81 S HA -0.171 4.298 4.470 -0.001 0.000 0.224 81 S C 1.797 176.558 174.600 0.270 0.000 1.029 81 S CA 1.073 59.426 58.200 0.254 0.000 0.988 81 S CB -0.437 62.871 63.200 0.180 0.000 0.838 81 S HN 0.346 nan 8.310 nan 0.000 0.462 82 H N 1.741 120.863 119.070 0.086 0.000 2.290 82 H HA 0.002 4.558 4.556 -0.001 0.000 0.298 82 H C 2.082 177.460 175.328 0.083 0.000 1.087 82 H CA 1.249 57.353 56.048 0.093 0.000 1.291 82 H CB -0.757 29.023 29.762 0.028 0.000 1.369 82 H HN 0.353 nan 8.280 nan 0.000 0.492 83 I N 0.299 121.000 120.570 0.218 0.000 2.226 83 I HA -0.231 3.939 4.170 -0.001 0.000 0.245 83 I C 2.193 178.425 176.117 0.191 0.000 1.100 83 I CA 1.097 62.493 61.300 0.160 0.000 1.374 83 I CB -0.219 37.865 38.000 0.141 0.000 1.057 83 I HN 0.107 nan 8.210 nan 0.000 0.413 84 K N -0.026 120.533 120.400 0.265 0.000 2.148 84 K HA -0.208 4.111 4.320 -0.001 0.000 0.204 84 K C 1.776 178.617 176.600 0.401 0.000 1.050 84 K CA 1.159 57.657 56.287 0.352 0.000 0.942 84 K CB -0.487 32.282 32.500 0.448 0.000 0.724 84 K HN 0.436 nan 8.250 nan 0.000 0.446 85 W N 2.506 123.727 121.300 -0.132 0.000 2.409 85 W HA -0.054 4.605 4.660 -0.001 0.000 0.299 85 W C 1.712 178.129 176.519 -0.169 0.000 1.203 85 W CA 1.043 58.049 57.345 -0.564 0.000 1.298 85 W CB -0.220 28.649 29.460 -0.985 0.000 1.127 85 W HN -0.055 nan 8.180 nan 0.000 0.528 86 K N 0.065 120.414 120.400 -0.085 0.000 2.097 86 K HA -0.246 4.073 4.320 -0.001 0.000 0.206 86 K C 2.039 178.639 176.600 -0.000 0.000 1.049 86 K CA 1.858 58.040 56.287 -0.175 0.000 0.933 86 K CB -0.415 32.007 32.500 -0.130 0.000 0.717 86 K HN 0.276 nan 8.250 nan 0.000 0.442 87 E N -0.097 120.174 120.200 0.118 0.000 2.106 87 E HA -0.225 4.125 4.350 -0.001 0.000 0.192 87 E C 1.823 178.560 176.600 0.228 0.000 0.984 87 E CA 1.064 57.555 56.400 0.153 0.000 0.806 87 E CB -0.144 29.669 29.700 0.188 0.000 0.750 87 E HN 0.428 nan 8.360 nan 0.000 0.458 88 W N 1.114 122.517 121.300 0.171 0.000 2.381 88 W HA -0.107 4.552 4.660 -0.001 0.000 0.301 88 W C 1.841 178.492 176.519 0.220 0.000 1.205 88 W CA 1.501 59.004 57.345 0.264 0.000 1.285 88 W CB -0.108 29.548 29.460 0.326 0.000 1.133 88 W HN 0.030 nan 8.180 nan 0.000 0.521 89 I N 0.443 121.264 120.570 0.418 0.000 2.179 89 I HA -0.318 3.851 4.170 -0.001 0.000 0.242 89 I C 2.461 178.572 176.117 -0.009 0.000 1.088 89 I CA 2.057 63.476 61.300 0.198 0.000 1.357 89 I CB -0.794 37.217 38.000 0.020 0.000 1.051 89 I HN 0.080 nan 8.210 nan 0.000 0.409 90 E N 1.088 121.277 120.200 -0.019 0.000 2.058 90 E HA -0.289 4.061 4.350 -0.001 0.000 0.194 90 E C 2.413 178.960 176.600 -0.088 0.000 0.997 90 E CA 1.375 57.745 56.400 -0.050 0.000 0.801 90 E CB -0.014 29.663 29.700 -0.037 0.000 0.746 90 E HN 0.267 nan 8.360 nan 0.000 0.450 91 R N -1.101 119.338 120.500 -0.101 0.000 2.073 91 R HA -0.103 4.236 4.340 -0.001 0.000 0.229 91 R C 1.592 177.650 176.300 -0.404 0.000 1.120 91 R CA 1.609 57.584 56.100 -0.208 0.000 0.967 91 R CB -0.041 30.159 30.300 -0.168 0.000 0.862 91 R HN 0.289 nan 8.270 nan 0.000 0.436 92 H N -1.251 117.474 119.070 -0.575 0.000 2.592 92 H HA 0.213 4.768 4.556 -0.001 0.000 0.265 92 H C 1.204 176.312 175.328 -0.366 0.000 0.955 92 H CA 0.791 56.458 56.048 -0.635 0.000 1.175 92 H CB 0.645 29.592 29.762 -1.359 0.000 1.433 92 H HN 0.171 nan 8.280 nan 0.000 0.537 93 I N -2.024 118.452 120.570 -0.157 0.000 4.312 93 I HA 0.212 4.381 4.170 -0.001 0.000 0.324 93 I C 1.073 177.170 176.117 -0.033 0.000 1.298 93 I CA 0.523 61.804 61.300 -0.033 0.000 1.231 93 I CB 1.050 39.083 38.000 0.054 0.000 1.152 93 I HN 0.341 nan 8.210 nan 0.000 0.421 94 G N 2.375 111.137 108.800 -0.064 0.000 2.132 94 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.228 94 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.228 94 G C -0.109 174.773 174.900 -0.031 0.000 1.000 94 G CA 0.263 45.332 45.100 -0.053 0.000 0.693 94 G HN 0.273 nan 8.290 nan 0.000 0.515 95 V N 0.045 119.944 119.914 -0.026 0.000 2.577 95 V HA 0.762 4.881 4.120 -0.001 0.000 0.303 95 V C 0.407 176.472 176.094 -0.048 0.000 1.042 95 V CA -1.069 61.219 62.300 -0.021 0.000 0.872 95 V CB 1.500 33.329 31.823 0.009 0.000 0.998 95 V HN 0.483 nan 8.190 nan 0.000 0.423 96 R N 5.095 125.557 120.500 -0.064 0.000 2.389 96 R HA 0.423 4.763 4.340 -0.001 0.000 0.295 96 R C -0.772 175.427 176.300 -0.168 0.000 1.075 96 R CA -0.600 55.438 56.100 -0.103 0.000 1.005 96 R CB 0.819 31.063 30.300 -0.093 0.000 0.987 96 R HN 0.688 nan 8.270 nan 0.000 0.452 97 I N 8.707 129.129 120.570 -0.247 0.000 2.363 97 I HA 0.122 4.291 4.170 -0.001 0.000 0.292 97 I C -1.188 174.620 176.117 -0.516 0.000 1.075 97 I CA -2.476 58.541 61.300 -0.471 0.000 1.333 97 I CB 1.526 39.197 38.000 -0.548 0.000 1.415 97 I HN 0.622 nan 8.210 nan 0.000 0.502 98 P HA -0.056 nan 4.420 nan 0.000 0.224 98 P C 0.327 177.457 177.300 -0.284 0.000 1.157 98 P CA 0.663 63.503 63.100 -0.432 0.000 0.799 98 P CB 0.079 31.384 31.700 -0.659 0.000 0.809 99 F N 1.218 121.044 119.950 -0.207 0.000 2.380 99 F HA 0.653 5.179 4.527 -0.001 0.000 0.325 99 F C -2.329 173.306 175.800 -0.274 0.000 1.136 99 F CA -3.536 54.393 58.000 -0.119 0.000 1.171 99 F CB -1.217 37.723 39.000 -0.100 0.000 1.230 99 F HN -0.221 nan 8.300 nan 0.000 0.554 100 P HA 0.353 nan 4.420 nan 0.000 0.276 100 P C -0.819 176.366 177.300 -0.191 0.000 1.252 100 P CA -0.153 62.571 63.100 -0.626 0.000 0.802 100 P CB 1.724 33.087 31.700 -0.561 0.000 1.035 101 I N 1.172 121.632 120.570 -0.182 0.000 2.478 101 I HA 0.330 4.500 4.170 -0.001 0.000 0.287 101 I C 0.421 176.552 176.117 0.023 0.000 1.042 101 I CA -1.040 60.199 61.300 -0.101 0.000 1.067 101 I CB 1.767 39.626 38.000 -0.235 0.000 1.233 101 I HN 0.162 nan 8.210 nan 0.000 0.431 102 I N 5.093 125.678 120.570 0.026 0.000 2.618 102 I HA 0.183 4.353 4.170 -0.001 0.000 0.284 102 I C 0.807 177.104 176.117 0.300 0.000 1.146 102 I CA 0.247 61.605 61.300 0.096 0.000 1.425 102 I CB 0.917 38.949 38.000 0.054 0.000 1.383 102 I HN 0.645 nan 8.210 nan 0.000 0.562 103 A N 4.875 127.805 122.820 0.183 0.000 2.252 103 A HA 0.332 4.651 4.320 -0.001 0.000 0.309 103 A C -0.269 177.323 177.584 0.012 0.000 1.285 103 A CA -0.315 51.724 52.037 0.003 0.000 0.900 103 A CB 0.229 19.028 19.000 -0.335 0.000 1.157 103 A HN 0.697 nan 8.150 nan 0.000 0.536 104 D N 3.502 123.936 120.400 0.057 0.000 2.795 104 D HA 0.352 4.992 4.640 -0.001 0.000 0.335 104 D C -1.885 174.440 176.300 0.042 0.000 1.262 104 D CA -1.742 52.289 54.000 0.052 0.000 0.885 104 D CB 0.710 41.562 40.800 0.086 0.000 1.047 104 D HN 0.197 nan 8.370 nan 0.000 0.500 105 P HA -0.148 nan 4.420 nan 0.000 0.218 105 P C -0.124 177.196 177.300 0.034 0.000 1.146 105 P CA 1.090 64.202 63.100 0.019 0.000 0.820 105 P CB 0.219 31.922 31.700 0.004 0.000 0.778 106 Q N -1.183 118.637 119.800 0.033 0.000 2.325 106 Q HA 0.340 4.680 4.340 -0.001 0.000 0.270 106 Q C 0.761 176.787 176.000 0.043 0.000 1.020 106 Q CA -0.360 55.465 55.803 0.035 0.000 0.785 106 Q CB 1.603 30.357 28.738 0.026 0.000 1.259 106 Q HN 0.017 nan 8.270 nan 0.000 0.452 107 G N 2.363 111.195 108.800 0.054 0.000 3.318 107 G HA2 -0.114 3.846 3.960 -0.001 0.000 0.212 107 G HA3 -0.114 3.846 3.960 -0.001 0.000 0.212 107 G C 0.925 175.857 174.900 0.052 0.000 1.227 107 G CA 0.489 45.628 45.100 0.064 0.000 1.438 107 G HN 0.551 nan 8.290 nan 0.000 0.525 108 T N 0.383 114.960 114.554 0.040 0.000 2.622 108 T HA -0.195 4.155 4.350 -0.001 0.000 0.266 108 T C 2.614 177.331 174.700 0.030 0.000 1.047 108 T CA 1.524 63.641 62.100 0.028 0.000 1.159 108 T CB -0.179 68.701 68.868 0.020 0.000 0.863 108 T HN 0.177 nan 8.240 nan 0.000 0.422 109 V N 1.908 121.845 119.914 0.039 0.000 2.295 109 V HA -0.138 3.981 4.120 -0.001 0.000 0.246 109 V C 2.955 179.082 176.094 0.054 0.000 1.049 109 V CA 1.626 63.951 62.300 0.041 0.000 1.024 109 V CB -1.426 30.432 31.823 0.059 0.000 0.648 109 V HN 0.544 nan 8.190 nan 0.000 0.447 110 A N 0.179 123.049 122.820 0.082 0.000 1.883 110 A HA -0.246 4.074 4.320 -0.001 0.000 0.217 110 A C 2.413 180.057 177.584 0.101 0.000 1.186 110 A CA 2.071 54.175 52.037 0.113 0.000 0.624 110 A CB -0.519 18.554 19.000 0.122 0.000 0.822 110 A HN 0.520 nan 8.150 nan 0.000 0.444 111 R N -1.343 119.200 120.500 0.072 0.000 2.073 111 R HA -0.125 4.214 4.340 -0.001 0.000 0.234 111 R C 2.406 178.729 176.300 0.040 0.000 1.134 111 R CA 1.496 57.631 56.100 0.059 0.000 0.952 111 R CB -0.327 29.997 30.300 0.041 0.000 0.850 111 R HN 0.418 nan 8.270 nan 0.000 0.433 112 R N 1.328 121.837 120.500 0.015 0.000 2.211 112 R HA -0.078 4.262 4.340 -0.001 0.000 0.240 112 R C 1.458 177.728 176.300 -0.051 0.000 1.144 112 R CA 1.388 57.474 56.100 -0.024 0.000 0.992 112 R CB -0.331 29.943 30.300 -0.044 0.000 0.869 112 R HN 0.258 nan 8.270 nan 0.000 0.462 113 L N -1.243 119.974 121.223 -0.010 0.000 2.640 113 L HA 0.311 4.650 4.340 -0.001 0.000 0.230 113 L C 0.916 177.900 176.870 0.190 0.000 1.123 113 L CA 0.288 55.125 54.840 -0.004 0.000 0.900 113 L CB 0.218 42.246 42.059 -0.052 0.000 1.146 113 L HN 0.488 nan 8.230 nan 0.000 0.484 114 G N 0.838 109.725 108.800 0.145 0.000 2.198 114 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.260 114 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.260 114 G C 0.635 175.698 174.900 0.272 0.000 1.025 114 G CA 0.210 45.410 45.100 0.168 0.000 0.769 114 G HN 0.360 nan 8.290 nan 0.000 0.507 115 L N -1.036 120.357 121.223 0.284 0.000 2.612 115 L HA 0.306 4.645 4.340 -0.001 0.000 0.230 115 L C 1.047 178.048 176.870 0.218 0.000 1.140 115 L CA -0.151 54.862 54.840 0.289 0.000 0.896 115 L CB 0.196 42.428 42.059 0.288 0.000 1.065 115 L HN 0.209 nan 8.230 nan 0.000 0.447 116 L N 0.341 121.701 121.223 0.229 0.000 2.352 116 L HA 0.241 4.580 4.340 -0.001 0.000 0.272 116 L C 0.311 177.326 176.870 0.242 0.000 1.109 116 L CA 0.143 55.093 54.840 0.183 0.000 0.952 116 L CB -0.204 41.926 42.059 0.119 0.000 1.314 116 L HN 0.100 nan 8.230 nan 0.000 0.427 117 H N 1.447 120.535 119.070 0.031 0.000 2.509 117 H HA 0.413 4.969 4.556 -0.001 0.000 0.359 117 H C 0.315 175.645 175.328 0.003 0.000 1.253 117 H CA -0.508 55.539 56.048 -0.003 0.000 1.373 117 H CB 1.283 31.035 29.762 -0.018 0.000 1.555 117 H HN 0.529 nan 8.280 nan 0.000 0.586 118 A N 1.072 123.957 122.820 0.108 0.000 2.648 118 A HA 0.000 4.320 4.320 -0.001 0.000 0.269 118 A C 1.271 178.888 177.584 0.054 0.000 1.392 118 A CA 0.043 52.109 52.037 0.049 0.000 1.019 118 A CB -0.485 18.517 19.000 0.003 0.000 1.009 118 A HN 0.788 nan 8.150 nan 0.000 0.565 119 E N -0.224 120.028 120.200 0.087 0.000 2.472 119 E HA 0.170 4.520 4.350 -0.001 0.000 0.196 119 E C -0.840 175.788 176.600 0.047 0.000 1.033 119 E CA 0.307 56.748 56.400 0.068 0.000 0.886 119 E CB 0.260 30.012 29.700 0.088 0.000 0.944 119 E HN 0.353 nan 8.360 nan 0.000 0.492 120 S N -0.655 115.069 115.700 0.039 0.000 2.574 120 S HA 0.220 4.690 4.470 -0.001 0.000 0.331 120 S C -1.179 173.416 174.600 -0.007 0.000 0.901 120 S CA -0.439 57.760 58.200 -0.000 0.000 0.834 120 S CB 1.148 64.339 63.200 -0.014 0.000 1.102 120 S HN 0.274 nan 8.310 nan 0.000 0.473 121 A N 3.340 126.145 122.820 -0.025 0.000 2.457 121 A HA 0.698 5.017 4.320 -0.001 0.000 0.298 121 A C 0.669 178.213 177.584 -0.067 0.000 1.288 121 A CA 0.857 52.882 52.037 -0.020 0.000 0.956 121 A CB -0.930 18.058 19.000 -0.019 0.000 1.135 121 A HN 2.076 nan 8.150 nan 0.000 0.535 122 T N 0.460 114.982 114.554 -0.053 0.000 2.994 122 T HA 0.214 4.564 4.350 -0.001 0.000 0.372 122 T C -0.727 173.953 174.700 -0.034 0.000 1.646 122 T CA -0.253 61.790 62.100 -0.095 0.000 0.995 122 T CB -1.244 67.422 68.868 -0.338 0.000 1.928 122 T HN 2.375 nan 8.240 nan 0.000 0.505 123 H N -0.756 118.340 119.070 0.045 0.000 3.851 123 H HA -0.073 4.483 4.556 -0.001 0.000 0.284 123 H C 0.810 176.175 175.328 0.062 0.000 0.720 123 H CA 0.766 56.846 56.048 0.053 0.000 0.826 123 H CB -1.665 28.123 29.762 0.043 0.000 1.345 123 H HN 1.151 nan 8.280 nan 0.000 0.314 124 T N 2.524 117.193 114.554 0.191 0.000 2.724 124 T HA 0.297 4.647 4.350 -0.001 0.000 0.324 124 T C 1.356 176.116 174.700 0.099 0.000 1.071 124 T CA -0.134 62.049 62.100 0.138 0.000 1.061 124 T CB 0.856 69.809 68.868 0.142 0.000 0.990 124 T HN 0.346 nan 8.240 nan 0.000 0.543 125 V N 1.570 121.504 119.914 0.034 0.000 3.264 125 V HA 0.196 4.316 4.120 -0.001 0.000 0.304 125 V C 1.340 177.434 176.094 0.002 0.000 1.086 125 V CA -0.392 61.877 62.300 -0.053 0.000 1.090 125 V CB 0.593 32.199 31.823 -0.361 0.000 1.112 125 V HN 0.669 nan 8.190 nan 0.000 0.472 126 R N 1.299 121.804 120.500 0.008 0.000 4.609 126 R HA 0.222 4.561 4.340 -0.001 0.000 0.235 126 R C 0.445 176.733 176.300 -0.021 0.000 1.836 126 R CA -0.081 56.015 56.100 -0.007 0.000 1.564 126 R CB -0.191 30.142 30.300 0.054 0.000 1.382 126 R HN 0.859 nan 8.270 nan 0.000 0.776 127 G N 0.156 108.931 108.800 -0.042 0.000 2.444 127 G HA2 0.356 4.316 3.960 -0.001 0.000 0.268 127 G HA3 0.356 4.316 3.960 -0.001 0.000 0.268 127 G C -0.475 174.249 174.900 -0.293 0.000 1.203 127 G CA -0.244 44.686 45.100 -0.283 0.000 0.835 127 G HN 0.102 nan 8.290 nan 0.000 0.543 128 V N 1.474 121.060 119.914 -0.547 0.000 2.577 128 V HA 0.497 4.617 4.120 -0.001 0.000 0.303 128 V C -1.103 174.706 176.094 -0.474 0.000 1.042 128 V CA -0.623 61.504 62.300 -0.288 0.000 0.872 128 V CB 1.478 33.211 31.823 -0.150 0.000 0.998 128 V HN 0.602 nan 8.190 nan 0.000 0.423 129 F N 4.482 124.388 119.950 -0.073 0.000 2.467 129 F HA 0.632 5.158 4.527 -0.001 0.000 0.336 129 F C 0.088 175.790 175.800 -0.162 0.000 1.123 129 F CA -0.576 57.380 58.000 -0.074 0.000 0.964 129 F CB 1.713 40.741 39.000 0.047 0.000 1.136 129 F HN 0.236 nan 8.300 nan 0.000 0.447 130 I N 4.666 125.248 120.570 0.020 0.000 2.328 130 I HA 0.392 4.561 4.170 -0.001 0.000 0.287 130 I C -0.921 175.101 176.117 -0.158 0.000 1.012 130 I CA -0.783 60.486 61.300 -0.051 0.000 1.195 130 I CB 1.228 39.267 38.000 0.066 0.000 1.350 130 I HN 0.216 nan 8.210 nan 0.000 0.464 131 V N 5.333 124.970 119.914 -0.461 0.000 2.459 131 V HA 0.244 4.363 4.120 -0.001 0.000 0.295 131 V C -0.180 175.509 176.094 -0.674 0.000 1.029 131 V CA -0.788 61.129 62.300 -0.639 0.000 0.874 131 V CB 1.775 32.810 31.823 -1.314 0.000 0.985 131 V HN 0.758 nan 8.190 nan 0.000 0.438 132 D N 4.141 124.000 120.400 -0.901 0.000 2.411 132 D HA 0.354 4.994 4.640 -0.001 0.000 0.251 132 D C 1.147 176.890 176.300 -0.928 0.000 1.201 132 D CA -0.110 52.853 54.000 -1.729 0.000 0.996 132 D CB 1.247 40.971 40.800 -1.794 0.000 1.101 132 D HN 0.510 nan 8.370 nan 0.000 0.504 133 A N -0.234 122.037 122.820 -0.914 0.000 2.225 133 A HA -0.139 4.180 4.320 -0.001 0.000 0.215 133 A C 1.597 179.113 177.584 -0.114 0.000 1.164 133 A CA 1.019 52.927 52.037 -0.214 0.000 0.710 133 A CB -0.766 18.262 19.000 0.046 0.000 0.780 133 A HN 0.625 nan 8.150 nan 0.000 0.473 134 R N -2.001 118.388 120.500 -0.185 0.000 2.468 134 R HA 0.409 4.749 4.340 -0.001 0.000 0.280 134 R C 0.965 177.233 176.300 -0.055 0.000 0.963 134 R CA 0.446 56.497 56.100 -0.082 0.000 1.083 134 R CB -0.468 29.791 30.300 -0.069 0.000 1.200 134 R HN 0.592 nan 8.270 nan 0.000 0.541 135 G N 0.874 109.637 108.800 -0.063 0.000 2.143 135 G HA2 -0.257 3.703 3.960 -0.001 0.000 0.248 135 G HA3 -0.257 3.703 3.960 -0.001 0.000 0.248 135 G C -0.001 174.909 174.900 0.016 0.000 0.991 135 G CA 0.187 45.309 45.100 0.037 0.000 0.689 135 G HN 0.184 nan 8.290 nan 0.000 0.522 136 V N 1.661 121.517 119.914 -0.096 0.000 2.481 136 V HA 0.478 4.597 4.120 -0.001 0.000 0.286 136 V C 1.152 177.181 176.094 -0.109 0.000 1.042 136 V CA -0.819 61.436 62.300 -0.074 0.000 0.928 136 V CB 1.656 33.424 31.823 -0.093 0.000 0.986 136 V HN 0.306 nan 8.190 nan 0.000 0.462 137 I N 5.963 126.530 120.570 -0.005 0.000 2.517 137 I HA 0.194 4.364 4.170 -0.001 0.000 0.285 137 I C 1.251 177.367 176.117 -0.001 0.000 1.106 137 I CA -0.057 61.261 61.300 0.031 0.000 1.402 137 I CB 0.454 38.550 38.000 0.160 0.000 1.399 137 I HN 0.630 nan 8.210 nan 0.000 0.535 138 R N 3.506 123.991 120.500 -0.025 0.000 2.254 138 R HA 0.290 4.629 4.340 -0.001 0.000 0.193 138 R C 0.205 176.532 176.300 0.045 0.000 0.929 138 R CA 0.426 56.529 56.100 0.006 0.000 1.038 138 R CB 0.437 30.746 30.300 0.015 0.000 1.009 138 R HN 0.586 nan 8.270 nan 0.000 0.512 142 Y N 1.935 122.266 120.300 0.050 0.000 2.555 142 Y HA 0.499 5.049 4.550 -0.001 0.000 0.326 142 Y C -0.417 175.526 175.900 0.071 0.000 0.984 142 Y CA -0.491 57.629 58.100 0.033 0.000 1.298 142 Y CB 0.948 39.411 38.460 0.005 0.000 1.094 142 Y HN 0.316 nan 8.280 nan 0.000 0.500 143 Y N 4.665 124.987 120.300 0.036 0.000 2.307 143 Y HA 0.345 4.894 4.550 -0.001 0.000 0.324 143 Y C -1.632 174.292 175.900 0.040 0.000 1.238 143 Y CA -2.049 56.069 58.100 0.030 0.000 1.280 143 Y CB 0.872 39.333 38.460 0.002 0.000 1.248 143 Y HN 0.368 nan 8.280 nan 0.000 0.508 147 L N 2.559 123.854 121.223 0.121 0.000 2.345 147 L HA 0.690 5.029 4.340 -0.001 0.000 0.274 147 L C 0.264 177.242 176.870 0.180 0.000 0.999 147 L CA 0.193 55.122 54.840 0.149 0.000 0.849 147 L CB 0.973 43.132 42.059 0.166 0.000 1.220 147 L HN 0.213 nan 8.230 nan 0.000 0.422 148 G N 4.913 113.782 108.800 0.116 0.000 2.559 148 G HA2 0.161 4.120 3.960 -0.001 0.000 0.235 148 G HA3 0.161 4.120 3.960 -0.001 0.000 0.235 148 G C 0.187 175.062 174.900 -0.041 0.000 1.266 148 G CA -0.389 44.742 45.100 0.051 0.000 0.847 148 G HN 0.723 nan 8.290 nan 0.000 0.583 149 R N -0.330 120.001 120.500 -0.282 0.000 2.583 149 R HA 0.315 4.655 4.340 -0.001 0.000 0.268 149 R C -0.016 176.062 176.300 -0.370 0.000 1.101 149 R CA -0.678 55.017 56.100 -0.675 0.000 1.180 149 R CB 0.835 30.657 30.300 -0.797 0.000 1.128 149 R HN 0.329 nan 8.270 nan 0.000 0.568 150 L N 2.963 123.990 121.223 -0.328 0.000 2.321 150 L HA 0.128 4.467 4.340 -0.001 0.000 0.272 150 L C 0.863 177.577 176.870 -0.261 0.000 1.050 150 L CA -0.304 54.426 54.840 -0.184 0.000 0.893 150 L CB 1.285 43.316 42.059 -0.047 0.000 1.272 150 L HN 0.598 nan 8.230 nan 0.000 0.435 151 V N 2.533 122.224 119.914 -0.372 0.000 2.392 151 V HA -0.263 3.857 4.120 -0.001 0.000 0.249 151 V C 1.827 177.738 176.094 -0.304 0.000 1.059 151 V CA 1.676 63.695 62.300 -0.469 0.000 1.051 151 V CB -0.449 30.963 31.823 -0.686 0.000 0.658 151 V HN 0.719 nan 8.190 nan 0.000 0.455 152 D N -0.089 120.168 120.400 -0.238 0.000 2.178 152 D HA -0.185 4.455 4.640 -0.001 0.000 0.201 152 D C 2.202 178.401 176.300 -0.169 0.000 0.980 152 D CA 1.505 55.377 54.000 -0.213 0.000 0.842 152 D CB -0.051 40.693 40.800 -0.093 0.000 0.948 152 D HN 0.575 nan 8.370 nan 0.000 0.472 153 E N 0.824 120.961 120.200 -0.106 0.000 2.208 153 E HA -0.073 4.277 4.350 -0.001 0.000 0.193 153 E C 2.068 178.636 176.600 -0.053 0.000 0.988 153 E CA 0.498 56.873 56.400 -0.043 0.000 0.828 153 E CB -0.279 29.423 29.700 0.003 0.000 0.763 153 E HN 0.302 nan 8.360 nan 0.000 0.478 154 I N 0.020 120.543 120.570 -0.078 0.000 2.315 154 I HA -0.220 3.950 4.170 -0.001 0.000 0.248 154 I C 2.181 178.267 176.117 -0.051 0.000 1.117 154 I CA 0.681 61.984 61.300 0.005 0.000 1.404 154 I CB -0.219 37.847 38.000 0.111 0.000 1.071 154 I HN 0.153 nan 8.210 nan 0.000 0.419 155 L N 0.332 121.369 121.223 -0.310 0.000 2.017 155 L HA -0.199 4.140 4.340 -0.001 0.000 0.208 155 L C 2.813 179.435 176.870 -0.412 0.000 1.073 155 L CA 1.310 55.734 54.840 -0.693 0.000 0.745 155 L CB -0.547 40.647 42.059 -1.441 0.000 0.894 155 L HN 0.191 nan 8.230 nan 0.000 0.432 156 R N 0.516 120.903 120.500 -0.188 0.000 2.105 156 R HA -0.184 4.156 4.340 -0.001 0.000 0.239 156 R C 2.244 178.601 176.300 0.094 0.000 1.135 156 R CA 1.492 57.672 56.100 0.132 0.000 0.967 156 R CB -0.250 30.156 30.300 0.177 0.000 0.861 156 R HN 0.349 nan 8.270 nan 0.000 0.442 157 I N 0.067 120.654 120.570 0.028 0.000 2.202 157 I HA -0.257 3.913 4.170 -0.001 0.000 0.242 157 I C 2.250 178.369 176.117 0.003 0.000 1.091 157 I CA 1.042 62.364 61.300 0.037 0.000 1.368 157 I CB -0.201 37.827 38.000 0.046 0.000 1.058 157 I HN 0.014 nan 8.210 nan 0.000 0.410 158 V N 0.991 120.882 119.914 -0.040 0.000 2.343 158 V HA -0.289 3.830 4.120 -0.001 0.000 0.247 158 V C 2.503 178.456 176.094 -0.236 0.000 1.051 158 V CA 2.001 64.201 62.300 -0.167 0.000 1.036 158 V CB -0.746 30.980 31.823 -0.161 0.000 0.654 158 V HN 0.357 nan 8.190 nan 0.000 0.451 159 K N 1.296 121.637 120.400 -0.099 0.000 2.026 159 K HA -0.122 4.198 4.320 -0.001 0.000 0.208 159 K C 2.075 178.648 176.600 -0.045 0.000 1.048 159 K CA 1.908 58.186 56.287 -0.014 0.000 0.929 159 K CB -0.786 31.855 32.500 0.236 0.000 0.713 159 K HN 0.377 nan 8.250 nan 0.000 0.439 160 A N 0.197 123.003 122.820 -0.023 0.000 1.930 160 A HA -0.077 4.242 4.320 -0.001 0.000 0.217 160 A C 2.020 179.483 177.584 -0.202 0.000 1.175 160 A CA 1.290 53.202 52.037 -0.208 0.000 0.627 160 A CB -0.559 18.355 19.000 -0.144 0.000 0.815 160 A HN 0.296 nan 8.150 nan 0.000 0.443 161 L N -0.172 120.989 121.223 -0.104 0.000 2.056 161 L HA -0.082 4.257 4.340 -0.001 0.000 0.207 161 L C 2.287 179.142 176.870 -0.024 0.000 1.078 161 L CA 1.924 56.754 54.840 -0.018 0.000 0.749 161 L CB -0.814 41.322 42.059 0.129 0.000 0.901 161 L HN 0.351 nan 8.230 nan 0.000 0.433 162 K N -0.972 119.323 120.400 -0.175 0.000 2.097 162 K HA -0.149 4.170 4.320 -0.001 0.000 0.206 162 K C 2.114 178.667 176.600 -0.078 0.000 1.049 162 K CA 1.039 57.231 56.287 -0.158 0.000 0.933 162 K CB -0.181 32.106 32.500 -0.356 0.000 0.717 162 K HN 0.241 nan 8.250 nan 0.000 0.442 163 L N -0.164 120.988 121.223 -0.119 0.000 2.027 163 L HA -0.117 4.222 4.340 -0.001 0.000 0.206 163 L C 2.502 179.303 176.870 -0.116 0.000 1.074 163 L CA 1.355 56.123 54.840 -0.120 0.000 0.745 163 L CB -0.737 41.198 42.059 -0.207 0.000 0.898 163 L HN 0.362 nan 8.230 nan 0.000 0.433 164 G N -0.478 108.234 108.800 -0.147 0.000 2.440 164 G HA2 -0.283 3.677 3.960 -0.001 0.000 0.218 164 G HA3 -0.283 3.677 3.960 -0.001 0.000 0.218 164 G C 1.104 175.982 174.900 -0.036 0.000 1.154 164 G CA 0.980 46.012 45.100 -0.113 0.000 0.767 164 G HN 0.304 nan 8.290 nan 0.000 0.552 165 D N 0.702 121.107 120.400 0.008 0.000 2.084 165 D HA -0.115 4.525 4.640 -0.001 0.000 0.194 165 D C 3.038 179.361 176.300 0.037 0.000 0.990 165 D CA 1.755 55.786 54.000 0.051 0.000 0.826 165 D CB -0.513 40.364 40.800 0.129 0.000 0.971 165 D HN 0.448 nan 8.370 nan 0.000 0.453 166 S N -0.036 115.680 115.700 0.027 0.000 2.402 166 S HA -0.049 4.420 4.470 -0.001 0.000 0.229 166 S C 1.918 176.527 174.600 0.016 0.000 1.021 166 S CA 0.564 58.779 58.200 0.026 0.000 0.974 166 S CB -0.409 62.804 63.200 0.021 0.000 0.800 166 S HN 0.228 nan 8.310 nan 0.000 0.484 167 L N 0.511 121.734 121.223 0.000 0.000 2.628 167 L HA 0.331 4.670 4.340 -0.001 0.000 0.229 167 L C -0.009 176.861 176.870 -0.000 0.000 1.137 167 L CA -0.278 54.563 54.840 0.003 0.000 0.909 167 L CB -0.433 41.622 42.059 -0.007 0.000 1.137 167 L HN 0.166 nan 8.230 nan 0.000 0.470 168 K N 2.034 122.433 120.400 -0.002 0.000 4.040 168 K HA -0.172 4.147 4.320 -0.001 0.000 0.279 168 K C -0.474 176.112 176.600 -0.023 0.000 0.890 168 K CA 0.528 56.813 56.287 -0.003 0.000 0.782 168 K CB -0.951 31.556 32.500 0.012 0.000 1.613 168 K HN 0.272 nan 8.250 nan 0.000 0.440 169 R N -0.533 119.940 120.500 -0.045 0.000 2.774 169 R HA 0.636 4.976 4.340 -0.001 0.000 0.272 169 R C -0.623 175.625 176.300 -0.086 0.000 1.000 169 R CA -0.543 55.517 56.100 -0.067 0.000 0.906 169 R CB 1.950 32.203 30.300 -0.078 0.000 1.227 169 R HN 0.308 nan 8.270 nan 0.000 0.468 170 A N 1.112 123.880 122.820 -0.087 0.000 2.282 170 A HA 0.680 4.999 4.320 -0.001 0.000 0.319 170 A C -0.525 176.971 177.584 -0.145 0.000 1.121 170 A CA -0.547 51.432 52.037 -0.097 0.000 0.836 170 A CB 1.124 20.079 19.000 -0.075 0.000 1.146 170 A HN 0.294 nan 8.150 nan 0.000 0.494 171 V N 3.309 123.124 119.914 -0.165 0.000 2.417 171 V HA 0.408 4.528 4.120 -0.001 0.000 0.291 171 V C -1.905 174.126 176.094 -0.104 0.000 1.024 171 V CA -1.200 60.960 62.300 -0.234 0.000 0.861 171 V CB 1.238 32.860 31.823 -0.335 0.000 0.985 171 V HN 0.938 nan 8.190 nan 0.000 0.436 172 P HA 0.261 nan 4.420 nan 0.000 0.272 172 P C -0.278 177.068 177.300 0.076 0.000 1.240 172 P CA -0.232 62.880 63.100 0.019 0.000 0.791 172 P CB 0.785 32.519 31.700 0.056 0.000 0.978 173 A N 1.320 124.167 122.820 0.044 0.000 2.531 173 A HA 0.083 4.402 4.320 -0.001 0.000 0.236 173 A C 0.820 178.456 177.584 0.085 0.000 1.062 173 A CA 0.402 52.471 52.037 0.054 0.000 0.760 173 A CB -0.792 18.223 19.000 0.026 0.000 0.995 173 A HN 0.746 nan 8.150 nan 0.000 0.501 174 D N -0.972 119.482 120.400 0.090 0.000 3.077 174 D HA -0.188 4.452 4.640 -0.001 0.000 0.217 174 D C -0.153 176.207 176.300 0.101 0.000 1.162 174 D CA 1.588 55.633 54.000 0.074 0.000 0.943 174 D CB -1.806 39.010 40.800 0.026 0.000 1.122 174 D HN 0.795 nan 8.370 nan 0.000 0.413 175 W N 3.058 124.344 121.300 -0.024 0.000 2.231 175 W HA 0.169 4.829 4.660 -0.000 0.000 0.341 175 W C -1.450 175.056 176.519 -0.021 0.000 1.298 175 W CA -0.745 56.584 57.345 -0.026 0.000 1.266 175 W CB 0.515 29.962 29.460 -0.023 0.000 1.172 175 W HN -0.133 nan 8.180 nan 0.000 0.568 176 P HA 0.030 nan 4.420 nan 0.000 0.253 176 P C -0.523 176.414 177.300 -0.605 0.000 1.459 176 P CA 0.517 62.673 63.100 -1.572 0.000 0.908 176 P CB 0.156 30.663 31.700 -1.988 0.000 1.470 177 N N 0.825 119.342 118.700 -0.305 0.000 2.538 177 N HA 0.060 4.799 4.740 -0.001 0.000 0.291 177 N C 0.035 175.489 175.510 -0.093 0.000 1.323 177 N CA -0.263 52.680 53.050 -0.178 0.000 0.934 177 N CB -0.298 38.105 38.487 -0.140 0.000 1.255 177 N HN 0.197 nan 8.380 nan 0.000 0.509 178 N N 0.862 119.526 118.700 -0.061 0.000 2.492 178 N HA -0.020 4.720 4.740 -0.001 0.000 0.262 178 N C 0.907 176.386 175.510 -0.052 0.000 1.202 178 N CA 0.189 53.226 53.050 -0.023 0.000 0.926 178 N CB 0.880 39.378 38.487 0.017 0.000 1.078 178 N HN 0.108 nan 8.380 nan 0.000 0.454 179 E N 2.187 122.362 120.200 -0.042 0.000 2.347 179 E HA -0.077 4.272 4.350 -0.001 0.000 0.196 179 E C 0.889 177.445 176.600 -0.072 0.000 1.008 179 E CA 0.760 57.130 56.400 -0.050 0.000 0.852 179 E CB 0.113 29.793 29.700 -0.034 0.000 0.783 179 E HN 0.665 nan 8.360 nan 0.000 0.505 180 I N 0.276 120.790 120.570 -0.093 0.000 2.729 180 I HA -0.014 4.155 4.170 -0.001 0.000 0.256 180 I C 2.007 177.953 176.117 -0.284 0.000 1.115 180 I CA 0.690 61.892 61.300 -0.163 0.000 1.446 180 I CB 0.215 38.131 38.000 -0.140 0.000 1.176 180 I HN 0.090 nan 8.210 nan 0.000 0.446 181 I N -2.348 118.033 120.570 -0.315 0.000 4.050 181 I HA 0.549 4.718 4.170 -0.001 0.000 0.327 181 I C 1.216 177.222 176.117 -0.185 0.000 1.473 181 I CA 0.014 61.043 61.300 -0.452 0.000 1.124 181 I CB 0.243 37.623 38.000 -1.032 0.000 1.129 181 I HN 0.242 nan 8.210 nan 0.000 0.428 182 G N 3.862 112.595 108.800 -0.111 0.000 2.686 182 G HA2 -0.410 3.550 3.960 -0.001 0.000 0.329 182 G HA3 -0.410 3.550 3.960 -0.001 0.000 0.329 182 G C 0.727 175.585 174.900 -0.069 0.000 1.187 182 G CA 1.056 46.108 45.100 -0.080 0.000 0.965 182 G HN 0.745 nan 8.290 nan 0.000 0.549 183 E N 1.624 121.805 120.200 -0.032 0.000 2.481 183 E HA 0.429 4.778 4.350 -0.001 0.000 0.198 183 E C 1.374 178.196 176.600 0.370 0.000 1.027 183 E CA 0.172 56.573 56.400 0.003 0.000 0.900 183 E CB 0.135 29.787 29.700 -0.080 0.000 0.993 183 E HN 0.867 nan 8.360 nan 0.000 0.482 184 G N 1.660 110.600 108.800 0.234 0.000 2.562 184 G HA2 0.226 4.186 3.960 -0.001 0.000 0.233 184 G HA3 0.226 4.186 3.960 -0.001 0.000 0.233 184 G C -0.412 174.661 174.900 0.288 0.000 1.266 184 G CA -0.183 45.091 45.100 0.290 0.000 0.852 184 G HN 0.124 nan 8.290 nan 0.000 0.581 185 L N 0.991 122.369 121.223 0.258 0.000 2.365 185 L HA 0.419 4.758 4.340 -0.001 0.000 0.273 185 L C 0.073 177.024 176.870 0.136 0.000 1.000 185 L CA -0.845 54.050 54.840 0.092 0.000 0.819 185 L CB 2.124 44.185 42.059 0.002 0.000 1.284 185 L HN 0.368 nan 8.230 nan 0.000 0.418 186 I N 2.802 123.403 120.570 0.052 0.000 2.441 186 I HA 0.131 4.300 4.170 -0.001 0.000 0.287 186 I C 0.010 176.111 176.117 -0.026 0.000 1.049 186 I CA -0.476 60.860 61.300 0.060 0.000 1.381 186 I CB 1.481 39.467 38.000 -0.022 0.000 1.409 186 I HN 0.207 nan 8.210 nan 0.000 0.523 187 V N 8.392 128.261 119.914 -0.075 0.000 2.530 187 V HA 0.155 4.274 4.120 -0.001 0.000 0.282 187 V C -1.991 174.057 176.094 -0.076 0.000 1.048 187 V CA -1.527 60.666 62.300 -0.179 0.000 0.997 187 V CB 0.617 32.162 31.823 -0.462 0.000 0.987 187 V HN 0.606 nan 8.190 nan 0.000 0.477 188 P HA 0.105 nan 4.420 nan 0.000 0.264 188 P C -2.479 174.852 177.300 0.050 0.000 1.183 188 P CA -0.601 62.501 63.100 0.004 0.000 0.763 188 P CB -0.211 31.495 31.700 0.011 0.000 0.807 189 P HA 0.107 nan 4.420 nan 0.000 0.266 189 P C -2.367 175.063 177.300 0.215 0.000 1.195 189 P CA -0.812 62.397 63.100 0.181 0.000 0.768 189 P CB -0.805 31.010 31.700 0.190 0.000 0.838 190 P HA 0.090 nan 4.420 nan 0.000 0.271 190 P C 0.671 178.119 177.300 0.246 0.000 1.216 190 P CA 0.010 63.264 63.100 0.258 0.000 0.776 190 P CB 0.247 32.129 31.700 0.304 0.000 0.881 191 T N -2.738 111.903 114.554 0.145 0.000 3.069 191 T HA 0.184 4.534 4.350 -0.001 0.000 0.252 191 T C 0.479 175.216 174.700 0.061 0.000 1.053 191 T CA 0.035 62.202 62.100 0.111 0.000 0.964 191 T CB -0.575 68.339 68.868 0.077 0.000 1.005 191 T HN 0.537 nan 8.240 nan 0.000 0.532 192 T N -2.246 112.328 114.554 0.034 0.000 2.896 192 T HA 0.505 4.854 4.350 -0.001 0.000 0.297 192 T C 0.553 175.206 174.700 -0.079 0.000 1.108 192 T CA -0.778 61.312 62.100 -0.017 0.000 1.004 192 T CB 2.452 71.316 68.868 -0.006 0.000 1.159 192 T HN -0.035 nan 8.240 nan 0.000 0.499 193 E N 0.380 120.510 120.200 -0.117 0.000 2.058 193 E HA -0.203 4.146 4.350 -0.001 0.000 0.194 193 E C 1.228 177.750 176.600 -0.130 0.000 0.997 193 E CA 1.731 58.023 56.400 -0.179 0.000 0.801 193 E CB -0.004 29.614 29.700 -0.136 0.000 0.746 193 E HN 0.663 nan 8.360 nan 0.000 0.450 194 D N 0.187 120.545 120.400 -0.070 0.000 2.123 194 D HA -0.180 4.460 4.640 -0.001 0.000 0.196 194 D C 1.998 178.285 176.300 -0.022 0.000 0.992 194 D CA 1.059 55.035 54.000 -0.041 0.000 0.833 194 D CB -0.192 40.595 40.800 -0.021 0.000 0.954 194 D HN 0.292 nan 8.370 nan 0.000 0.455 195 Q N 0.283 120.080 119.800 -0.005 0.000 2.084 195 Q HA -0.102 4.237 4.340 -0.001 0.000 0.202 195 Q C 2.264 178.297 176.000 0.056 0.000 0.978 195 Q CA 1.314 57.141 55.803 0.039 0.000 0.844 195 Q CB -0.127 28.650 28.738 0.064 0.000 0.898 195 Q HN 0.215 nan 8.270 nan 0.000 0.426 196 A N 1.595 124.409 122.820 -0.010 0.000 1.865 196 A HA -0.243 4.076 4.320 -0.001 0.000 0.217 196 A C 2.043 179.638 177.584 0.017 0.000 1.191 196 A CA 1.594 53.619 52.037 -0.020 0.000 0.623 196 A CB -0.510 18.187 19.000 -0.505 0.000 0.826 196 A HN 0.239 nan 8.150 nan 0.000 0.444 197 R N -0.691 119.775 120.500 -0.057 0.000 2.081 197 R HA -0.067 4.273 4.340 -0.001 0.000 0.235 197 R C 2.471 178.786 176.300 0.026 0.000 1.131 197 R CA 1.172 57.262 56.100 -0.018 0.000 0.960 197 R CB -0.495 29.781 30.300 -0.041 0.000 0.856 197 R HN 0.526 nan 8.270 nan 0.000 0.436 198 A N 1.528 124.365 122.820 0.029 0.000 1.933 198 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 198 A C 1.549 179.170 177.584 0.063 0.000 1.175 198 A CA 0.589 52.648 52.037 0.037 0.000 0.628 198 A CB -0.354 18.667 19.000 0.036 0.000 0.814 198 A HN 0.200 nan 8.150 nan 0.000 0.444 202 S N 1.983 117.653 115.700 -0.050 0.000 2.167 202 S HA -0.350 4.119 4.470 -0.001 0.000 0.259 202 S C 1.198 175.736 174.600 -0.103 0.000 1.091 202 S CA 2.636 60.795 58.200 -0.069 0.000 2.132 202 S CB -1.067 62.095 63.200 -0.064 0.000 2.144 202 S HN 0.994 nan 8.310 nan 0.000 0.537 203 G N -0.387 108.322 108.800 -0.153 0.000 3.934 203 G HA2 0.280 4.239 3.960 -0.001 0.000 0.212 203 G HA3 0.280 4.239 3.960 -0.001 0.000 0.212 203 G C -0.225 174.491 174.900 -0.307 0.000 1.126 203 G CA 0.351 45.340 45.100 -0.185 0.000 0.877 203 G HN 0.503 nan 8.290 nan 0.000 0.556 204 Q N 1.145 120.671 119.800 -0.456 0.000 2.371 204 Q HA 0.355 4.694 4.340 -0.001 0.000 0.254 204 Q C -0.864 174.386 176.000 -1.251 0.000 1.264 204 Q CA -0.081 55.145 55.803 -0.961 0.000 0.904 204 Q CB -0.599 27.581 28.738 -0.930 0.000 1.507 204 Q HN 0.468 nan 8.270 nan 0.000 0.495 205 Y N -0.620 119.593 120.300 -0.146 0.000 2.577 205 Y HA -0.237 4.312 4.550 -0.001 0.000 0.021 205 Y C -0.249 175.405 175.900 -0.410 0.000 1.787 205 Y CA -0.849 57.093 58.100 -0.264 0.000 1.371 205 Y CB -0.512 37.824 38.460 -0.206 0.000 2.023 205 Y HN 0.566 nan 8.280 nan 0.000 0.263 206 R N 1.591 121.756 120.500 -0.559 0.000 2.537 206 R HA 0.571 4.911 4.340 -0.001 0.000 0.280 206 R C -0.888 174.858 176.300 -0.923 0.000 1.058 206 R CA 0.222 55.808 56.100 -0.857 0.000 1.057 206 R CB 0.509 29.959 30.300 -1.416 0.000 0.973 206 R HN 0.566 nan 8.270 nan 0.000 0.438 207 c N 2.922 121.224 118.600 -0.497 0.000 2.698 207 c HA 0.306 4.875 4.570 -0.001 0.000 0.309 207 c C 1.280 175.277 174.090 -0.154 0.000 1.186 207 c CA -0.784 55.397 56.329 -0.246 0.000 1.474 207 c CB 1.484 43.929 42.510 -0.109 0.000 2.020 207 c HN 0.900 nan 8.230 nan 0.000 0.474 208 L N 0.835 121.943 121.223 -0.192 0.000 2.408 208 L HA 0.249 4.588 4.340 -0.001 0.000 0.215 208 L C 0.388 177.072 176.870 -0.310 0.000 1.081 208 L CA 1.305 55.962 54.840 -0.305 0.000 0.840 208 L CB 0.073 41.739 42.059 -0.654 0.000 1.002 208 L HN 0.706 nan 8.230 nan 0.000 0.468 209 D N -2.454 117.696 120.400 -0.417 0.000 2.692 209 D HA 0.030 4.670 4.640 -0.001 0.000 0.290 209 D C 0.037 176.068 176.300 -0.448 0.000 1.281 209 D CA -0.559 53.165 54.000 -0.460 0.000 0.804 209 D CB 0.563 40.888 40.800 -0.792 0.000 1.331 209 D HN 0.030 nan 8.370 nan 0.000 0.432 210 W N 1.126 122.400 121.300 -0.043 0.000 2.387 210 W HA -0.042 4.618 4.660 -0.001 0.000 0.272 210 W C 1.062 177.655 176.519 0.124 0.000 1.224 210 W CA 0.528 57.915 57.345 0.070 0.000 1.210 210 W CB -0.851 28.699 29.460 0.149 0.000 1.125 210 W HN 0.512 nan 8.180 nan 0.000 0.572 211 W N -1.775 119.150 121.300 -0.625 0.000 3.278 211 W HA 0.294 4.955 4.660 0.001 0.000 0.308 211 W C -0.537 175.927 176.519 -0.091 0.000 1.253 211 W CA -0.738 56.361 57.345 -0.411 0.000 1.759 211 W CB -1.291 27.642 29.460 -0.880 0.000 1.093 211 W HN -0.224 nan 8.180 nan 0.000 0.648 212 F N 2.844 122.326 119.950 -0.780 0.000 2.564 212 F HA 0.497 5.024 4.527 -0.001 0.000 0.361 212 F C -1.028 174.689 175.800 -0.139 0.000 1.161 212 F CA -1.759 55.920 58.000 -0.536 0.000 1.198 212 F CB -0.098 38.294 39.000 -1.013 0.000 1.424 212 F HN -0.269 nan 8.300 nan 0.000 0.517 213 c N 3.131 121.925 118.600 0.323 0.000 2.561 213 c HA 0.816 5.385 4.570 -0.001 0.000 0.319 213 c C -0.774 173.486 174.090 0.283 0.000 1.198 213 c CA -0.725 55.727 56.329 0.206 0.000 1.665 213 c CB 0.606 43.136 42.510 0.033 0.000 2.258 213 c HN 0.886 nan 8.230 nan 0.000 0.493 214 W N 2.049 123.353 121.300 0.007 0.000 3.025 214 W HA 0.776 5.435 4.660 -0.001 0.000 0.343 214 W C -1.462 175.082 176.519 0.041 0.000 1.246 214 W CA -0.577 56.761 57.345 -0.013 0.000 1.178 214 W CB 0.647 30.155 29.460 0.080 0.000 1.463 214 W HN 0.663 nan 8.180 nan 0.000 0.578 215 D N -0.686 119.833 120.400 0.198 0.000 2.752 215 D HA 0.481 5.120 4.640 -0.001 0.000 0.313 215 D C -0.768 175.703 176.300 0.285 0.000 1.225 215 D CA -0.505 53.585 54.000 0.150 0.000 0.976 215 D CB 1.219 42.115 40.800 0.159 0.000 1.443 215 D HN 0.522 nan 8.370 nan 0.000 0.515 216 T N -2.635 112.043 114.554 0.207 0.000 3.466 216 T HA 0.401 4.751 4.350 -0.001 0.000 0.297 216 T C -1.766 173.021 174.700 0.145 0.000 1.640 216 T CA -0.892 61.329 62.100 0.203 0.000 1.631 216 T CB 0.652 69.633 68.868 0.189 0.000 0.928 216 T HN 0.292 nan 8.240 nan 0.000 0.688 217 P HA 0.253 nan 4.420 nan 0.000 0.236 217 P C 0.643 177.999 177.300 0.093 0.000 1.177 217 P CA -0.039 63.119 63.100 0.096 0.000 0.773 217 P CB 0.034 31.783 31.700 0.081 0.000 0.878 218 A N 1.214 124.111 122.820 0.128 0.000 2.425 218 A HA 0.398 4.718 4.320 -0.001 0.000 0.249 218 A C 0.781 178.431 177.584 0.109 0.000 1.084 218 A CA -0.147 51.971 52.037 0.136 0.000 0.781 218 A CB -0.030 19.120 19.000 0.250 0.000 1.019 218 A HN 0.329 nan 8.150 nan 0.000 0.490 219 S N 1.458 117.206 115.700 0.081 0.000 2.579 219 S HA 0.134 4.604 4.470 -0.001 0.000 0.275 219 S C 1.169 175.795 174.600 0.043 0.000 1.345 219 S CA 0.291 58.522 58.200 0.051 0.000 1.031 219 S CB 0.652 63.873 63.200 0.035 0.000 0.892 219 S HN 0.885 nan 8.310 nan 0.000 0.529 220 R N 1.273 121.784 120.500 0.018 0.000 2.127 220 R HA -0.144 4.195 4.340 -0.001 0.000 0.238 220 R C 1.057 177.341 176.300 -0.026 0.000 1.134 220 R CA 2.045 58.141 56.100 -0.008 0.000 0.975 220 R CB -0.556 29.736 30.300 -0.013 0.000 0.865 220 R HN 0.810 nan 8.270 nan 0.000 0.447 221 D N 0.651 121.040 120.400 -0.017 0.000 2.117 221 D HA -0.151 4.489 4.640 -0.001 0.000 0.198 221 D C 1.200 177.476 176.300 -0.039 0.000 0.982 221 D CA 1.218 55.198 54.000 -0.033 0.000 0.828 221 D CB -0.187 40.600 40.800 -0.021 0.000 0.967 221 D HN 0.357 nan 8.370 nan 0.000 0.464 222 D N 0.758 121.161 120.400 0.004 0.000 2.084 222 D HA -0.097 4.542 4.640 -0.001 0.000 0.196 222 D C 2.436 178.759 176.300 0.039 0.000 0.985 222 D CA 0.470 54.497 54.000 0.046 0.000 0.826 222 D CB -0.268 40.600 40.800 0.113 0.000 0.978 222 D HN 0.032 nan 8.370 nan 0.000 0.456 223 V N 1.629 121.555 119.914 0.020 0.000 2.255 223 V HA -0.251 3.869 4.120 -0.001 0.000 0.247 223 V C 2.362 178.305 176.094 -0.252 0.000 1.051 223 V CA 1.798 64.011 62.300 -0.146 0.000 1.018 223 V CB -0.469 31.284 31.823 -0.118 0.000 0.641 223 V HN 0.211 nan 8.190 nan 0.000 0.445 224 E N -0.510 119.582 120.200 -0.179 0.000 2.106 224 E HA -0.256 4.093 4.350 -0.001 0.000 0.192 224 E C 2.290 178.728 176.600 -0.269 0.000 0.984 224 E CA 1.205 57.483 56.400 -0.203 0.000 0.806 224 E CB -0.125 29.490 29.700 -0.141 0.000 0.750 224 E HN 0.688 nan 8.360 nan 0.000 0.458 225 E N 0.692 120.732 120.200 -0.267 0.000 2.077 225 E HA -0.213 4.136 4.350 -0.001 0.000 0.193 225 E C 2.027 178.147 176.600 -0.800 0.000 0.989 225 E CA 0.976 57.121 56.400 -0.425 0.000 0.800 225 E CB -0.026 29.509 29.700 -0.275 0.000 0.746 225 E HN 0.205 nan 8.360 nan 0.000 0.452 226 A N 1.337 123.847 122.820 -0.517 0.000 1.902 226 A HA -0.185 4.134 4.320 -0.001 0.000 0.217 226 A C 2.204 179.534 177.584 -0.425 0.000 1.181 226 A CA 1.561 53.333 52.037 -0.442 0.000 0.623 226 A CB -0.519 18.379 19.000 -0.170 0.000 0.818 226 A HN 0.200 nan 8.150 nan 0.000 0.443 227 R N -0.431 119.834 120.500 -0.393 0.000 2.115 227 R HA -0.137 4.203 4.340 -0.001 0.000 0.230 227 R C 2.345 178.503 176.300 -0.236 0.000 1.111 227 R CA 1.465 57.391 56.100 -0.290 0.000 0.976 227 R CB -0.186 29.948 30.300 -0.278 0.000 0.870 227 R HN 0.534 nan 8.270 nan 0.000 0.445 228 R N -0.445 119.871 120.500 -0.307 0.000 2.120 228 R HA -0.164 4.175 4.340 -0.001 0.000 0.234 228 R C 1.432 177.663 176.300 -0.115 0.000 1.123 228 R CA 1.651 57.621 56.100 -0.217 0.000 0.975 228 R CB -0.557 29.602 30.300 -0.235 0.000 0.866 228 R HN 0.235 nan 8.270 nan 0.000 0.446 229 Y N 0.736 120.976 120.300 -0.100 0.000 2.224 229 Y HA -0.111 4.438 4.550 -0.001 0.000 0.289 229 Y C 2.027 177.873 175.900 -0.090 0.000 1.146 229 Y CA 0.869 58.905 58.100 -0.107 0.000 1.182 229 Y CB -0.552 37.836 38.460 -0.120 0.000 0.983 229 Y HN 0.032 nan 8.280 nan 0.000 0.524 230 L N -0.838 120.420 121.223 0.058 0.000 2.156 230 L HA -0.137 4.202 4.340 -0.001 0.000 0.208 230 L C 2.668 179.528 176.870 -0.016 0.000 1.095 230 L CA 0.987 55.832 54.840 0.009 0.000 0.770 230 L CB -0.437 41.608 42.059 -0.022 0.000 0.914 230 L HN 0.109 nan 8.230 nan 0.000 0.439 231 R N 0.243 120.721 120.500 -0.036 0.000 2.081 231 R HA -0.176 4.163 4.340 -0.001 0.000 0.235 231 R C 2.454 178.741 176.300 -0.022 0.000 1.131 231 R CA 1.427 57.503 56.100 -0.039 0.000 0.960 231 R CB -0.136 30.130 30.300 -0.057 0.000 0.856 231 R HN 0.231 nan 8.270 nan 0.000 0.436 232 R N -0.015 120.479 120.500 -0.010 0.000 2.115 232 R HA -0.083 4.257 4.340 -0.001 0.000 0.230 232 R C 1.967 178.263 176.300 -0.008 0.000 1.111 232 R CA 1.391 57.489 56.100 -0.004 0.000 0.976 232 R CB -0.121 30.186 30.300 0.011 0.000 0.870 232 R HN 0.209 nan 8.270 nan 0.000 0.445 233 A N 0.450 123.265 122.820 -0.008 0.000 1.929 233 A HA 0.008 4.328 4.320 -0.001 0.000 0.216 233 A C 2.248 179.826 177.584 -0.010 0.000 1.176 233 A CA 1.319 53.347 52.037 -0.015 0.000 0.628 233 A CB -0.514 18.477 19.000 -0.015 0.000 0.816 233 A HN 0.484 nan 8.150 nan 0.000 0.444 234 A N -0.208 122.605 122.820 -0.010 0.000 2.066 234 A HA 0.031 4.351 4.320 -0.001 0.000 0.218 234 A C 0.916 178.495 177.584 -0.008 0.000 1.157 234 A CA 0.385 52.416 52.037 -0.010 0.000 0.670 234 A CB -0.227 18.764 19.000 -0.015 0.000 0.804 234 A HN 0.617 nan 8.150 nan 0.000 0.453 235 E N 0.498 120.693 120.200 -0.008 0.000 2.338 235 E HA 0.201 4.551 4.350 -0.001 0.000 0.272 235 E C -0.216 176.384 176.600 0.000 0.000 1.029 235 E CA -0.358 56.038 56.400 -0.006 0.000 0.872 235 E CB 0.743 30.438 29.700 -0.008 0.000 1.015 235 E HN 0.308 nan 8.360 nan 0.000 0.417 236 K N 4.644 125.045 120.400 0.002 0.000 2.379 236 K HA 0.115 4.434 4.320 -0.001 0.000 0.284 236 K C -1.986 174.620 176.600 0.010 0.000 1.044 236 K CA -1.451 54.841 56.287 0.009 0.000 0.974 236 K CB 0.398 32.904 32.500 0.009 0.000 0.962 236 K HN 0.267 nan 8.250 nan 0.000 0.474 237 P HA 0.007 nan 4.420 nan 0.000 0.269 237 P C -0.577 176.732 177.300 0.015 0.000 1.209 237 P CA -0.113 62.997 63.100 0.016 0.000 0.776 237 P CB 1.351 33.066 31.700 0.026 0.000 0.876 238 A N 2.281 125.107 122.820 0.009 0.000 2.238 238 A HA 0.063 4.382 4.320 -0.001 0.000 0.210 238 A C 0.859 178.445 177.584 0.003 0.000 1.179 238 A CA 0.608 52.648 52.037 0.005 0.000 0.827 238 A CB -0.283 18.718 19.000 0.001 0.000 0.856 238 A HN 0.605 nan 8.150 nan 0.000 0.488 239 K N 0.581 120.985 120.400 0.007 0.000 2.635 239 K HA 0.377 4.697 4.320 -0.001 0.000 0.266 239 K C -1.873 174.734 176.600 0.012 0.000 1.033 239 K CA -0.448 55.839 56.287 -0.000 0.000 0.919 239 K CB 0.665 33.161 32.500 -0.005 0.000 1.289 239 K HN 0.179 nan 8.250 nan 0.000 0.463 240 L N 5.952 127.183 121.223 0.013 0.000 2.331 240 L HA 0.229 4.569 4.340 -0.001 0.000 0.278 240 L C 1.609 178.494 176.870 0.025 0.000 1.106 240 L CA -0.486 54.384 54.840 0.051 0.000 0.824 240 L CB 0.863 42.988 42.059 0.110 0.000 1.142 240 L HN 0.679 nan 8.230 nan 0.000 0.443 241 L N 2.986 124.251 121.223 0.070 0.000 2.201 241 L HA -0.236 4.104 4.340 -0.001 0.000 0.212 241 L C 2.245 179.173 176.870 0.097 0.000 1.105 241 L CA 0.963 55.841 54.840 0.063 0.000 0.775 241 L CB -0.535 41.572 42.059 0.080 0.000 0.913 241 L HN 0.728 nan 8.230 nan 0.000 0.440 242 Y N 1.583 121.913 120.300 0.049 0.000 2.207 242 Y HA -0.148 4.401 4.550 -0.001 0.000 0.287 242 Y C 1.290 177.214 175.900 0.041 0.000 1.156 242 Y CA 0.456 58.591 58.100 0.058 0.000 1.182 242 Y CB -0.669 37.831 38.460 0.066 0.000 0.979 242 Y HN 0.174 nan 8.280 nan 0.000 0.521 243 E N 0.000 119.886 120.200 -0.524 0.000 2.725 243 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 243 E CA 0.000 56.096 56.400 -0.506 0.000 0.976 243 E CB 0.000 29.457 29.700 -0.405 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440