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 3eeb_1_B DATA FIRST_RESID 5 DATA SEQUENCE ILHNQNVNSW GPITVTPTTD GGETRFDGQI IVQMENDPVV AKAAANLAGK DATA SEQUENCE HAESSVVVQL DSDGNYRVVY GDPSKLDGKL RWQLVGHGRD HSETNNTRLS DATA SEQUENCE GYSADELAVK LAKFQQSFNQ AENINNKPDH ISIVGCSLVS DDKQKGFGHQ DATA SEQUENCE FINAMDANGL RVDVSVRSSE LAVDEAGRKH TKDANGDWVQ KAENNKVSLS DATA SEQUENCE W 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 5 I HA 0.000 nan 4.170 nan 0.000 0.288 5 I C 0.000 176.077 176.117 -0.067 0.000 1.063 5 I CA 0.000 61.255 61.300 -0.076 0.000 1.566 5 I CB 0.000 37.961 38.000 -0.066 0.000 1.214 6 L N 8.405 129.595 121.223 -0.056 0.000 2.281 6 L HA 0.464 4.799 4.340 -0.007 0.000 0.285 6 L C -0.923 175.952 176.870 0.009 0.000 1.074 6 L CA 0.403 55.216 54.840 -0.046 0.000 0.817 6 L CB 0.483 42.506 42.059 -0.061 0.000 1.168 6 L HN 0.619 nan 8.230 nan 0.000 0.434 7 H N 4.727 123.702 119.070 -0.159 0.000 2.953 7 H HA 0.320 4.872 4.556 -0.007 0.000 0.290 7 H C -0.346 174.876 175.328 -0.177 0.000 1.113 7 H CA -0.517 55.438 56.048 -0.156 0.000 1.454 7 H CB 0.735 30.367 29.762 -0.217 0.000 1.525 7 H HN 0.839 nan 8.280 nan 0.000 0.505 8 N N 2.925 121.705 118.700 0.132 0.000 2.184 8 N HA 0.016 4.752 4.740 -0.007 0.000 0.206 8 N C -0.269 175.521 175.510 0.465 0.000 1.151 8 N CA -0.285 52.912 53.050 0.246 0.000 0.878 8 N CB 0.550 39.091 38.487 0.091 0.000 1.014 8 N HN 0.518 nan 8.380 nan 0.000 0.512 9 Q N 0.524 120.605 119.800 0.468 0.000 2.227 9 Q HA 0.262 4.598 4.340 -0.007 0.000 0.245 9 Q C -0.569 175.689 176.000 0.429 0.000 0.926 9 Q CA -0.849 55.188 55.803 0.391 0.000 0.895 9 Q CB 0.761 29.691 28.738 0.320 0.000 1.230 9 Q HN 0.238 nan 8.270 nan 0.000 0.450 10 N N 0.736 119.556 118.700 0.199 0.000 2.556 10 N HA -0.182 4.554 4.740 -0.007 0.000 0.288 10 N C -0.056 175.395 175.510 -0.099 0.000 1.226 10 N CA 0.464 53.569 53.050 0.092 0.000 0.719 10 N CB -0.654 37.938 38.487 0.175 0.000 0.923 10 N HN 0.542 nan 8.380 nan 0.000 0.544 11 V N 2.740 122.356 119.914 -0.497 0.000 2.594 11 V HA -0.235 3.881 4.120 -0.007 0.000 0.253 11 V C 1.759 177.559 176.094 -0.490 0.000 1.069 11 V CA 2.466 64.110 62.300 -1.094 0.000 1.082 11 V CB -0.391 30.895 31.823 -0.894 0.000 0.680 11 V HN 0.722 nan 8.190 nan 0.000 0.469 12 N N 0.647 119.222 118.700 -0.209 0.000 2.364 12 N HA -0.120 4.616 4.740 -0.007 0.000 0.183 12 N C 1.730 177.267 175.510 0.045 0.000 1.022 12 N CA 1.539 54.549 53.050 -0.067 0.000 0.883 12 N CB -0.249 38.215 38.487 -0.039 0.000 0.965 12 N HN 0.691 nan 8.380 nan 0.000 0.438 13 S N -1.601 114.186 115.700 0.145 0.000 2.575 13 S HA 0.105 4.571 4.470 -0.007 0.000 0.215 13 S C 0.030 174.873 174.600 0.405 0.000 0.966 13 S CA -0.554 57.812 58.200 0.277 0.000 0.911 13 S CB -0.122 63.290 63.200 0.354 0.000 0.780 13 S HN 0.140 nan 8.310 nan 0.000 0.514 14 W N 2.370 123.674 121.300 0.007 0.000 2.237 14 W HA 0.689 5.346 4.660 -0.005 0.000 0.335 14 W C 1.093 177.611 176.519 -0.001 0.000 1.230 14 W CA -1.151 56.173 57.345 -0.034 0.000 1.253 14 W CB -0.132 29.268 29.460 -0.100 0.000 1.129 14 W HN 0.205 nan 8.180 nan 0.000 0.590 15 G N 3.398 112.314 108.800 0.192 0.000 2.491 15 G HA2 0.369 4.324 3.960 -0.007 0.000 0.242 15 G HA3 0.369 4.324 3.960 -0.007 0.000 0.242 15 G C -2.223 172.749 174.900 0.120 0.000 1.266 15 G CA -0.812 44.355 45.100 0.113 0.000 0.844 15 G HN 0.186 nan 8.290 nan 0.000 0.571 16 P HA 0.423 nan 4.420 nan 0.000 0.276 16 P C -0.177 177.156 177.300 0.055 0.000 1.261 16 P CA -0.419 62.727 63.100 0.077 0.000 0.800 16 P CB 1.365 33.102 31.700 0.061 0.000 1.066 17 I N -3.181 117.421 120.570 0.053 0.000 2.846 17 I HA 0.689 4.855 4.170 -0.007 0.000 0.307 17 I C -1.006 175.120 176.117 0.014 0.000 1.053 17 I CA -0.598 60.713 61.300 0.020 0.000 1.050 17 I CB 2.467 40.469 38.000 0.003 0.000 1.239 17 I HN 0.065 nan 8.210 nan 0.000 0.439 18 T N 3.997 118.537 114.554 -0.023 0.000 2.848 18 T HA 0.526 4.871 4.350 -0.007 0.000 0.285 18 T C -0.549 174.088 174.700 -0.106 0.000 0.995 18 T CA -0.456 61.627 62.100 -0.028 0.000 0.970 18 T CB 1.814 70.677 68.868 -0.010 0.000 0.976 18 T HN 0.441 nan 8.240 nan 0.000 0.441 19 V N 3.187 122.997 119.914 -0.173 0.000 2.472 19 V HA 0.456 4.572 4.120 -0.007 0.000 0.290 19 V C 0.342 176.355 176.094 -0.135 0.000 1.037 19 V CA -0.561 61.562 62.300 -0.295 0.000 0.908 19 V CB 1.743 33.080 31.823 -0.809 0.000 0.985 19 V HN 0.983 nan 8.190 nan 0.000 0.454 20 T N 6.835 121.321 114.554 -0.114 0.000 2.853 20 T HA 0.366 4.712 4.350 -0.007 0.000 0.317 20 T C -2.455 172.211 174.700 -0.057 0.000 1.059 20 T CA -0.992 61.074 62.100 -0.058 0.000 0.954 20 T CB 1.073 69.912 68.868 -0.049 0.000 0.994 20 T HN 0.452 nan 8.240 nan 0.000 0.479 21 P HA 0.197 nan 4.420 nan 0.000 0.267 21 P C 0.008 177.299 177.300 -0.015 0.000 1.200 21 P CA -0.150 62.948 63.100 -0.004 0.000 0.772 21 P CB 0.432 32.161 31.700 0.048 0.000 0.855 22 T N -1.760 112.777 114.554 -0.027 0.000 2.916 22 T HA 0.742 5.088 4.350 -0.007 0.000 0.292 22 T C -0.246 174.441 174.700 -0.022 0.000 1.064 22 T CA -0.754 61.328 62.100 -0.030 0.000 1.011 22 T CB 1.387 70.225 68.868 -0.049 0.000 1.152 22 T HN 0.429 nan 8.240 nan 0.000 0.510 23 T N -1.722 112.823 114.554 -0.015 0.000 2.949 23 T HA 0.564 4.910 4.350 -0.007 0.000 0.287 23 T C -0.477 174.218 174.700 -0.008 0.000 1.034 23 T CA -0.593 61.505 62.100 -0.003 0.000 1.018 23 T CB 0.762 69.633 68.868 0.006 0.000 1.135 23 T HN 0.738 nan 8.240 nan 0.000 0.532 24 D N -0.380 120.023 120.400 0.005 0.000 3.012 24 D HA -0.156 4.479 4.640 -0.007 0.000 0.222 24 D C 1.296 177.598 176.300 0.002 0.000 1.167 24 D CA 1.098 55.103 54.000 0.009 0.000 0.854 24 D CB -1.437 39.367 40.800 0.006 0.000 1.107 24 D HN 0.913 nan 8.370 nan 0.000 0.421 25 G N 0.256 109.046 108.800 -0.017 0.000 2.432 25 G HA2 0.240 4.195 3.960 -0.007 0.000 0.219 25 G HA3 0.240 4.195 3.960 -0.007 0.000 0.219 25 G C 1.026 175.951 174.900 0.042 0.000 1.135 25 G CA 1.353 46.424 45.100 -0.048 0.000 0.767 25 G HN 1.033 nan 8.290 nan 0.000 0.550 26 G N -0.944 107.911 108.800 0.091 0.000 2.592 26 G HA2 -0.084 3.872 3.960 -0.007 0.000 0.684 26 G HA3 -0.084 3.872 3.960 -0.007 0.000 0.684 26 G C -0.519 174.490 174.900 0.181 0.000 1.291 26 G CA -0.086 45.080 45.100 0.110 0.000 0.891 26 G HN 0.509 nan 8.290 nan 0.000 0.544 27 E N -0.545 119.717 120.200 0.103 0.000 2.373 27 E HA 0.499 4.845 4.350 -0.007 0.000 0.267 27 E C 0.161 176.780 176.600 0.031 0.000 1.032 27 E CA 0.365 56.801 56.400 0.060 0.000 0.889 27 E CB 0.789 30.500 29.700 0.018 0.000 0.984 27 E HN 0.652 nan 8.360 nan 0.000 0.425 28 T N 2.271 116.774 114.554 -0.084 0.000 2.885 28 T HA 0.266 4.612 4.350 -0.007 0.000 0.285 28 T C 0.919 175.530 174.700 -0.148 0.000 1.019 28 T CA -0.730 61.283 62.100 -0.145 0.000 1.010 28 T CB 0.961 69.567 68.868 -0.438 0.000 1.022 28 T HN 0.654 nan 8.240 nan 0.000 0.466 29 R N 1.981 122.339 120.500 -0.236 0.000 2.276 29 R HA 0.132 4.468 4.340 -0.007 0.000 0.203 29 R C -0.392 175.605 176.300 -0.505 0.000 1.017 29 R CA 0.496 56.348 56.100 -0.414 0.000 1.010 29 R CB -0.285 29.673 30.300 -0.569 0.000 0.900 29 R HN 0.362 nan 8.270 nan 0.000 0.469 30 F N 2.040 121.941 119.950 -0.082 0.000 2.408 30 F HA 0.224 4.747 4.527 -0.007 0.000 0.344 30 F C 0.959 176.731 175.800 -0.047 0.000 1.112 30 F CA -0.995 56.977 58.000 -0.047 0.000 1.096 30 F CB 1.360 40.346 39.000 -0.024 0.000 1.129 30 F HN -0.148 nan 8.300 nan 0.000 0.486 31 D N 1.793 122.279 120.400 0.143 0.000 2.224 31 D HA 0.070 4.706 4.640 -0.007 0.000 0.205 31 D C 0.985 177.357 176.300 0.120 0.000 0.965 31 D CA 0.867 54.923 54.000 0.094 0.000 0.852 31 D CB 0.307 41.151 40.800 0.072 0.000 0.947 31 D HN 0.649 nan 8.370 nan 0.000 0.494 32 G N -0.165 108.737 108.800 0.170 0.000 2.692 32 G HA2 0.534 4.490 3.960 -0.007 0.000 0.291 32 G HA3 0.534 4.490 3.960 -0.007 0.000 0.291 32 G C -1.759 173.236 174.900 0.159 0.000 1.423 32 G CA -0.735 44.457 45.100 0.154 0.000 0.843 32 G HN 0.076 nan 8.290 nan 0.000 0.486 33 Q N -0.697 119.186 119.800 0.137 0.000 2.391 33 Q HA 0.647 4.983 4.340 -0.007 0.000 0.279 33 Q C -1.709 174.362 176.000 0.119 0.000 1.028 33 Q CA -0.957 54.913 55.803 0.113 0.000 0.836 33 Q CB 2.095 30.853 28.738 0.033 0.000 1.414 33 Q HN 0.495 nan 8.270 nan 0.000 0.397 34 I N 2.424 123.066 120.570 0.120 0.000 2.336 34 I HA 0.361 4.527 4.170 -0.007 0.000 0.292 34 I C -0.387 175.668 176.117 -0.102 0.000 0.991 34 I CA -1.191 60.070 61.300 -0.065 0.000 1.227 34 I CB 1.320 39.105 38.000 -0.359 0.000 1.366 34 I HN 0.567 nan 8.210 nan 0.000 0.466 35 I N 7.250 127.767 120.570 -0.089 0.000 2.297 35 I HA 0.197 4.363 4.170 -0.007 0.000 0.291 35 I C -0.003 176.007 176.117 -0.178 0.000 1.033 35 I CA -0.483 60.764 61.300 -0.088 0.000 1.253 35 I CB 1.193 39.173 38.000 -0.034 0.000 1.396 35 I HN 0.180 nan 8.210 nan 0.000 0.476 36 V N 6.952 126.727 119.914 -0.232 0.000 2.304 36 V HA 0.228 4.344 4.120 -0.007 0.000 0.269 36 V C 0.482 176.472 176.094 -0.174 0.000 1.036 36 V CA -0.722 61.381 62.300 -0.328 0.000 0.840 36 V CB 0.986 32.508 31.823 -0.501 0.000 1.036 36 V HN 0.704 nan 8.190 nan 0.000 0.466 37 Q N 4.403 124.146 119.800 -0.095 0.000 2.296 37 Q HA 0.210 4.546 4.340 -0.007 0.000 0.263 37 Q C 0.525 176.612 176.000 0.144 0.000 1.026 37 Q CA -0.423 55.394 55.803 0.023 0.000 0.912 37 Q CB 0.912 29.710 28.738 0.099 0.000 1.198 37 Q HN 0.654 nan 8.270 nan 0.000 0.407 38 M N 2.249 121.901 119.600 0.088 0.000 2.509 38 M HA 0.106 4.582 4.480 -0.007 0.000 0.250 38 M C -0.149 176.274 176.300 0.205 0.000 1.132 38 M CA 0.894 56.306 55.300 0.188 0.000 1.080 38 M CB -0.424 32.254 32.600 0.130 0.000 1.408 38 M HN 0.608 nan 8.290 nan 0.000 0.484 39 E N -0.822 119.312 120.200 -0.111 0.000 2.412 39 E HA 0.294 4.639 4.350 -0.007 0.000 0.279 39 E C -1.008 174.954 176.600 -1.064 0.000 0.984 39 E CA -0.728 55.329 56.400 -0.572 0.000 0.788 39 E CB 0.864 30.387 29.700 -0.294 0.000 1.277 39 E HN -0.076 nan 8.360 nan 0.000 0.455 40 N N 1.850 119.603 118.700 -1.578 0.000 2.968 40 N HA 0.077 4.812 4.740 -0.007 0.000 0.271 40 N C -1.525 173.672 175.510 -0.522 0.000 1.174 40 N CA 0.014 52.298 53.050 -1.277 0.000 1.096 40 N CB 0.326 37.751 38.487 -1.769 0.000 1.403 40 N HN 0.549 nan 8.380 nan 0.000 0.522 41 D N 1.753 121.950 120.400 -0.339 0.000 2.780 41 D HA 0.278 4.913 4.640 -0.007 0.000 0.242 41 D C -2.090 174.148 176.300 -0.104 0.000 1.135 41 D CA -2.021 51.892 54.000 -0.146 0.000 0.859 41 D CB 2.485 43.267 40.800 -0.031 0.000 1.530 41 D HN 0.109 nan 8.370 nan 0.000 0.493 42 P HA -0.102 nan 4.420 nan 0.000 0.216 42 P C 1.634 178.903 177.300 -0.051 0.000 1.150 42 P CA 0.560 63.629 63.100 -0.051 0.000 0.837 42 P CB 0.418 32.096 31.700 -0.035 0.000 0.786 43 V N -0.512 119.388 119.914 -0.023 0.000 2.358 43 V HA -0.181 3.935 4.120 -0.007 0.000 0.246 43 V C 2.486 178.510 176.094 -0.117 0.000 1.047 43 V CA 1.641 63.917 62.300 -0.040 0.000 1.035 43 V CB -1.181 30.671 31.823 0.048 0.000 0.658 43 V HN -0.033 nan 8.190 nan 0.000 0.452 44 V N 0.352 120.164 119.914 -0.170 0.000 2.358 44 V HA -0.227 3.889 4.120 -0.007 0.000 0.246 44 V C 2.725 178.731 176.094 -0.146 0.000 1.047 44 V CA 1.933 64.097 62.300 -0.227 0.000 1.035 44 V CB -1.124 30.528 31.823 -0.284 0.000 0.658 44 V HN 0.547 nan 8.190 nan 0.000 0.452 45 A N -0.028 122.721 122.820 -0.117 0.000 1.883 45 A HA -0.291 4.025 4.320 -0.007 0.000 0.217 45 A C 2.355 179.893 177.584 -0.077 0.000 1.186 45 A CA 2.314 54.305 52.037 -0.077 0.000 0.624 45 A CB -0.537 18.428 19.000 -0.058 0.000 0.822 45 A HN 0.527 nan 8.150 nan 0.000 0.444 46 K N -0.375 119.974 120.400 -0.084 0.000 2.057 46 K HA -0.106 4.210 4.320 -0.007 0.000 0.207 46 K C 2.117 178.657 176.600 -0.100 0.000 1.049 46 K CA 1.298 57.533 56.287 -0.087 0.000 0.931 46 K CB -0.320 32.129 32.500 -0.085 0.000 0.714 46 K HN 0.374 nan 8.250 nan 0.000 0.440 47 A N 1.020 123.776 122.820 -0.108 0.000 1.898 47 A HA -0.031 4.285 4.320 -0.007 0.000 0.216 47 A C 2.339 179.867 177.584 -0.095 0.000 1.181 47 A CA 1.627 53.599 52.037 -0.108 0.000 0.620 47 A CB -0.787 18.139 19.000 -0.123 0.000 0.819 47 A HN 0.470 nan 8.150 nan 0.000 0.442 48 A N 0.094 122.858 122.820 -0.093 0.000 1.883 48 A HA 0.072 4.387 4.320 -0.007 0.000 0.217 48 A C 2.525 180.052 177.584 -0.095 0.000 1.186 48 A CA 2.409 54.398 52.037 -0.079 0.000 0.624 48 A CB -1.122 17.840 19.000 -0.064 0.000 0.822 48 A HN 1.094 nan 8.150 nan 0.000 0.444 49 A N 0.141 122.894 122.820 -0.111 0.000 1.877 49 A HA -0.241 4.074 4.320 -0.007 0.000 0.216 49 A C 1.905 179.390 177.584 -0.165 0.000 1.186 49 A CA 1.891 53.831 52.037 -0.163 0.000 0.620 49 A CB -0.912 18.002 19.000 -0.144 0.000 0.822 49 A HN 0.723 nan 8.150 nan 0.000 0.443 50 N N -0.247 118.379 118.700 -0.123 0.000 2.188 50 N HA -0.045 4.691 4.740 -0.007 0.000 0.184 50 N C 1.621 177.074 175.510 -0.095 0.000 1.018 50 N CA 1.162 54.147 53.050 -0.109 0.000 0.858 50 N CB -0.281 38.148 38.487 -0.095 0.000 0.989 50 N HN 0.441 nan 8.380 nan 0.000 0.426 51 L N 0.740 121.916 121.223 -0.078 0.000 2.017 51 L HA -0.163 4.172 4.340 -0.007 0.000 0.208 51 L C 2.586 179.434 176.870 -0.036 0.000 1.073 51 L CA 1.098 55.911 54.840 -0.045 0.000 0.745 51 L CB -0.608 41.437 42.059 -0.023 0.000 0.894 51 L HN 0.217 nan 8.230 nan 0.000 0.432 52 A N 0.398 123.183 122.820 -0.060 0.000 1.908 52 A HA -0.182 4.134 4.320 -0.007 0.000 0.218 52 A C 2.401 179.949 177.584 -0.061 0.000 1.181 52 A CA 1.849 53.861 52.037 -0.042 0.000 0.627 52 A CB -1.403 17.507 19.000 -0.150 0.000 0.818 52 A HN 0.476 nan 8.150 nan 0.000 0.445 53 G N -0.616 108.102 108.800 -0.137 0.000 2.475 53 G HA2 -0.297 3.659 3.960 -0.007 0.000 0.220 53 G HA3 -0.297 3.659 3.960 -0.007 0.000 0.220 53 G C 1.620 176.463 174.900 -0.096 0.000 1.125 53 G CA 1.249 46.281 45.100 -0.113 0.000 0.755 53 G HN 0.585 nan 8.290 nan 0.000 0.565 54 K N -0.432 119.876 120.400 -0.152 0.000 2.097 54 K HA -0.083 4.233 4.320 -0.007 0.000 0.205 54 K C 0.235 176.521 176.600 -0.522 0.000 1.050 54 K CA 0.853 56.940 56.287 -0.333 0.000 0.938 54 K CB 0.011 32.267 32.500 -0.407 0.000 0.718 54 K HN 0.376 nan 8.250 nan 0.000 0.442 55 H N -1.319 117.787 119.070 0.060 0.000 2.511 55 H HA 0.238 4.789 4.556 -0.007 0.000 0.228 55 H C 0.198 175.594 175.328 0.114 0.000 1.424 55 H CA 0.013 56.111 56.048 0.083 0.000 1.321 55 H CB 1.132 30.950 29.762 0.093 0.000 1.720 55 H HN 0.161 nan 8.280 nan 0.000 0.512 56 A N 0.861 123.791 122.820 0.184 0.000 1.930 56 A HA -0.150 4.166 4.320 -0.007 0.000 0.217 56 A C 2.021 179.749 177.584 0.241 0.000 1.175 56 A CA 1.311 53.504 52.037 0.261 0.000 0.627 56 A CB 0.084 19.224 19.000 0.232 0.000 0.815 56 A HN 0.357 nan 8.150 nan 0.000 0.443 57 E N 0.430 120.730 120.200 0.166 0.000 2.153 57 E HA -0.110 4.235 4.350 -0.007 0.000 0.194 57 E C 1.884 178.547 176.600 0.106 0.000 0.988 57 E CA 1.514 57.982 56.400 0.112 0.000 0.811 57 E CB -0.129 29.626 29.700 0.093 0.000 0.746 57 E HN 0.745 nan 8.360 nan 0.000 0.466 58 S N -1.478 114.307 115.700 0.143 0.000 2.629 58 S HA 0.295 4.761 4.470 -0.007 0.000 0.236 58 S C 0.409 175.100 174.600 0.150 0.000 1.010 58 S CA -0.666 57.611 58.200 0.128 0.000 0.981 58 S CB 0.639 63.909 63.200 0.117 0.000 0.919 58 S HN -0.100 nan 8.310 nan 0.000 0.514 59 S N 1.374 117.186 115.700 0.186 0.000 2.509 59 S HA 0.706 5.171 4.470 -0.007 0.000 0.297 59 S C -0.593 174.132 174.600 0.209 0.000 1.118 59 S CA -0.563 57.758 58.200 0.202 0.000 1.074 59 S CB 1.781 65.121 63.200 0.233 0.000 1.038 59 S HN 0.264 nan 8.310 nan 0.000 0.498 60 V N 3.302 123.316 119.914 0.167 0.000 2.487 60 V HA 0.429 4.545 4.120 -0.007 0.000 0.298 60 V C -0.473 175.694 176.094 0.121 0.000 1.028 60 V CA -0.712 61.680 62.300 0.153 0.000 0.860 60 V CB 1.775 33.677 31.823 0.132 0.000 0.991 60 V HN 0.680 nan 8.190 nan 0.000 0.427 61 V N 5.690 125.709 119.914 0.174 0.000 2.394 61 V HA 0.496 4.611 4.120 -0.007 0.000 0.282 61 V C -0.114 176.007 176.094 0.046 0.000 1.031 61 V CA -0.467 61.884 62.300 0.085 0.000 0.881 61 V CB 1.690 33.582 31.823 0.115 0.000 0.982 61 V HN 0.599 nan 8.190 nan 0.000 0.451 62 V N 5.252 125.123 119.914 -0.072 0.000 2.540 62 V HA 0.398 4.513 4.120 -0.007 0.000 0.302 62 V C -0.220 175.793 176.094 -0.135 0.000 1.035 62 V CA -0.682 61.554 62.300 -0.106 0.000 0.873 62 V CB 1.917 33.550 31.823 -0.318 0.000 0.992 62 V HN 0.921 nan 8.190 nan 0.000 0.428 63 Q N 3.751 123.505 119.800 -0.076 0.000 2.274 63 Q HA 0.621 4.957 4.340 -0.007 0.000 0.256 63 Q C -1.055 174.750 176.000 -0.325 0.000 0.927 63 Q CA -0.564 55.160 55.803 -0.133 0.000 0.939 63 Q CB 2.185 30.857 28.738 -0.111 0.000 1.201 63 Q HN 0.533 nan 8.270 nan 0.000 0.426 64 L N 3.185 124.201 121.223 -0.345 0.000 2.381 64 L HA 0.428 4.764 4.340 -0.007 0.000 0.274 64 L C -1.130 175.604 176.870 -0.226 0.000 0.988 64 L CA -0.452 54.198 54.840 -0.318 0.000 0.824 64 L CB 1.486 43.286 42.059 -0.432 0.000 1.263 64 L HN 0.624 nan 8.230 nan 0.000 0.410 65 D N 1.681 121.948 120.400 -0.222 0.000 2.487 65 D HA 0.332 4.968 4.640 -0.007 0.000 0.262 65 D C 0.831 177.217 176.300 0.143 0.000 1.130 65 D CA 0.067 54.055 54.000 -0.019 0.000 1.038 65 D CB 0.890 41.592 40.800 -0.164 0.000 1.142 65 D HN 0.481 nan 8.370 nan 0.000 0.575 66 S N -1.103 114.759 115.700 0.271 0.000 2.447 66 S HA -0.138 4.328 4.470 -0.007 0.000 0.233 66 S C 0.746 175.441 174.600 0.160 0.000 1.006 66 S CA 0.664 59.053 58.200 0.315 0.000 0.957 66 S CB -0.369 63.056 63.200 0.376 0.000 0.773 66 S HN 0.506 nan 8.310 nan 0.000 0.507 67 D N 1.350 121.815 120.400 0.109 0.000 2.340 67 D HA 0.222 4.858 4.640 -0.007 0.000 0.220 67 D C 1.441 177.778 176.300 0.062 0.000 1.039 67 D CA 0.753 54.797 54.000 0.074 0.000 0.866 67 D CB -0.091 40.743 40.800 0.057 0.000 0.913 67 D HN 0.605 nan 8.370 nan 0.000 0.523 68 G N 1.305 110.140 108.800 0.059 0.000 2.148 68 G HA2 -0.261 3.695 3.960 -0.007 0.000 0.254 68 G HA3 -0.261 3.695 3.960 -0.007 0.000 0.254 68 G C 0.166 175.146 174.900 0.135 0.000 0.981 68 G CA -0.342 44.815 45.100 0.094 0.000 0.670 68 G HN 0.209 nan 8.290 nan 0.000 0.528 69 N N 0.211 118.938 118.700 0.045 0.000 2.514 69 N HA 0.594 5.330 4.740 -0.007 0.000 0.277 69 N C -0.135 175.352 175.510 -0.038 0.000 1.126 69 N CA 0.455 53.492 53.050 -0.021 0.000 0.978 69 N CB 1.003 39.436 38.487 -0.090 0.000 1.106 69 N HN 0.655 nan 8.380 nan 0.000 0.461 70 Y N -1.218 119.037 120.300 -0.075 0.000 2.615 70 Y HA 0.674 5.220 4.550 -0.008 0.000 0.341 70 Y C -0.897 174.958 175.900 -0.075 0.000 1.089 70 Y CA -1.450 56.580 58.100 -0.118 0.000 1.049 70 Y CB 1.391 39.853 38.460 0.003 0.000 1.296 70 Y HN 0.499 nan 8.280 nan 0.000 0.470 71 R N 0.931 121.485 120.500 0.089 0.000 2.604 71 R HA 0.738 5.074 4.340 -0.007 0.000 0.281 71 R C -2.176 174.252 176.300 0.213 0.000 1.020 71 R CA -1.070 55.072 56.100 0.070 0.000 0.899 71 R CB 1.875 32.139 30.300 -0.061 0.000 1.205 71 R HN 0.557 nan 8.270 nan 0.000 0.450 72 V N 3.561 123.632 119.914 0.261 0.000 2.508 72 V HA 0.066 4.182 4.120 -0.007 0.000 0.281 72 V C 1.179 177.354 176.094 0.135 0.000 1.041 72 V CA -0.039 62.391 62.300 0.217 0.000 1.016 72 V CB 1.234 33.204 31.823 0.245 0.000 0.984 72 V HN 0.775 nan 8.190 nan 0.000 0.478 73 V N 1.989 121.984 119.914 0.136 0.000 3.556 73 V HA 0.469 4.584 4.120 -0.007 0.000 0.287 73 V C -0.137 176.091 176.094 0.222 0.000 1.422 73 V CA 0.036 62.419 62.300 0.139 0.000 1.038 73 V CB -0.367 31.526 31.823 0.117 0.000 0.850 73 V HN 0.667 nan 8.190 nan 0.000 0.437 74 Y N 0.212 120.543 120.300 0.051 0.000 2.521 74 Y HA 0.650 5.196 4.550 -0.007 0.000 0.332 74 Y C 0.089 176.024 175.900 0.060 0.000 1.121 74 Y CA 0.132 58.260 58.100 0.046 0.000 1.037 74 Y CB 1.429 39.909 38.460 0.034 0.000 1.330 74 Y HN 0.718 nan 8.280 nan 0.000 0.452 75 G N 3.614 112.070 108.800 -0.573 0.000 2.685 75 G HA2 -0.029 3.927 3.960 -0.007 0.000 0.387 75 G HA3 -0.029 3.927 3.960 -0.007 0.000 0.387 75 G C -1.680 173.148 174.900 -0.120 0.000 1.324 75 G CA -0.320 44.570 45.100 -0.350 0.000 0.878 75 G HN 0.823 nan 8.290 nan 0.000 0.527 76 D N 0.711 121.084 120.400 -0.045 0.000 2.464 76 D HA 0.549 5.184 4.640 -0.007 0.000 0.243 76 D C -0.447 175.893 176.300 0.066 0.000 1.104 76 D CA -1.917 52.084 54.000 0.002 0.000 0.883 76 D CB 1.496 42.289 40.800 -0.012 0.000 1.050 76 D HN 0.077 nan 8.370 nan 0.000 0.524 77 P HA -0.159 nan 4.420 nan 0.000 0.218 77 P C 1.280 178.621 177.300 0.067 0.000 1.148 77 P CA 0.836 64.037 63.100 0.168 0.000 0.822 77 P CB 0.067 31.856 31.700 0.148 0.000 0.784 78 S N -1.000 114.708 115.700 0.013 0.000 2.500 78 S HA -0.069 4.397 4.470 -0.007 0.000 0.239 78 S C 1.489 176.101 174.600 0.020 0.000 0.989 78 S CA 0.823 59.019 58.200 -0.007 0.000 0.951 78 S CB -0.660 62.529 63.200 -0.018 0.000 0.759 78 S HN -0.001 nan 8.310 nan 0.000 0.523 79 K N 0.862 121.288 120.400 0.043 0.000 2.414 79 K HA 0.406 4.722 4.320 -0.007 0.000 0.204 79 K C -0.375 176.270 176.600 0.075 0.000 1.026 79 K CA -0.145 56.171 56.287 0.048 0.000 1.108 79 K CB 0.054 32.577 32.500 0.037 0.000 0.855 79 K HN 0.425 nan 8.250 nan 0.000 0.517 80 L N 2.748 124.035 121.223 0.106 0.000 2.536 80 L HA 0.070 4.405 4.340 -0.007 0.000 0.282 80 L C -0.364 176.575 176.870 0.115 0.000 1.174 80 L CA 0.355 55.278 54.840 0.137 0.000 0.989 80 L CB -0.120 42.065 42.059 0.210 0.000 1.311 80 L HN -0.097 nan 8.230 nan 0.000 0.455 81 D N 1.594 122.050 120.400 0.094 0.000 2.490 81 D HA 0.711 5.346 4.640 -0.007 0.000 0.232 81 D C 0.539 176.885 176.300 0.076 0.000 1.053 81 D CA 0.378 54.422 54.000 0.073 0.000 0.914 81 D CB 2.111 42.943 40.800 0.052 0.000 1.431 81 D HN 0.457 nan 8.370 nan 0.000 0.483 82 G N 0.988 109.825 108.800 0.061 0.000 2.512 82 G HA2 -0.243 3.713 3.960 -0.007 0.000 0.254 82 G HA3 -0.243 3.713 3.960 -0.007 0.000 0.254 82 G C -0.213 174.734 174.900 0.079 0.000 1.199 82 G CA -0.164 44.970 45.100 0.056 0.000 0.941 82 G HN 0.613 nan 8.290 nan 0.000 0.569 83 K N 0.770 121.224 120.400 0.091 0.000 2.285 83 K HA 0.571 4.887 4.320 -0.007 0.000 0.286 83 K C 0.051 176.831 176.600 0.301 0.000 1.072 83 K CA -0.359 56.014 56.287 0.144 0.000 0.913 83 K CB -0.106 32.428 32.500 0.058 0.000 1.067 83 K HN 0.432 nan 8.250 nan 0.000 0.479 84 L N 4.019 125.408 121.223 0.278 0.000 2.330 84 L HA 0.580 4.916 4.340 -0.007 0.000 0.271 84 L C 0.057 176.970 176.870 0.071 0.000 1.013 84 L CA -1.048 53.924 54.840 0.219 0.000 0.816 84 L CB 1.800 43.946 42.059 0.146 0.000 1.287 84 L HN 0.605 nan 8.230 nan 0.000 0.435 85 R N 0.787 121.148 120.500 -0.232 0.000 2.803 85 R HA 0.512 4.848 4.340 -0.007 0.000 0.276 85 R C -1.997 174.343 176.300 0.066 0.000 0.978 85 R CA -0.578 55.222 56.100 -0.501 0.000 0.939 85 R CB 1.749 31.210 30.300 -1.399 0.000 1.179 85 R HN 0.425 nan 8.270 nan 0.000 0.472 86 W N 2.425 123.629 121.300 -0.160 0.000 2.600 86 W HA 0.393 5.048 4.660 -0.008 0.000 0.325 86 W C -0.698 175.772 176.519 -0.082 0.000 1.034 86 W CA -0.664 56.626 57.345 -0.091 0.000 1.226 86 W CB 1.873 31.314 29.460 -0.033 0.000 1.379 86 W HN 0.451 nan 8.180 nan 0.000 0.466 87 Q N 4.023 123.894 119.800 0.118 0.000 2.348 87 Q HA 0.474 4.809 4.340 -0.007 0.000 0.265 87 Q C -0.517 175.487 176.000 0.006 0.000 0.998 87 Q CA -0.834 55.004 55.803 0.057 0.000 0.831 87 Q CB 1.984 30.740 28.738 0.029 0.000 1.251 87 Q HN 0.357 nan 8.270 nan 0.000 0.456 88 L N 2.739 123.965 121.223 0.006 0.000 2.276 88 L HA 0.452 4.788 4.340 -0.007 0.000 0.286 88 L C -0.325 176.504 176.870 -0.069 0.000 1.061 88 L CA -0.861 53.950 54.840 -0.048 0.000 0.807 88 L CB 0.866 42.898 42.059 -0.045 0.000 1.177 88 L HN 0.258 nan 8.230 nan 0.000 0.429 89 V N 2.382 122.245 119.914 -0.085 0.000 2.409 89 V HA 0.920 5.035 4.120 -0.007 0.000 0.291 89 V C 0.411 176.427 176.094 -0.130 0.000 1.020 89 V CA -0.346 61.889 62.300 -0.107 0.000 0.848 89 V CB 1.202 32.962 31.823 -0.105 0.000 0.990 89 V HN 0.968 nan 8.190 nan 0.000 0.430 90 G N 2.450 111.143 108.800 -0.179 0.000 2.523 90 G HA2 0.431 4.387 3.960 -0.007 0.000 0.291 90 G HA3 0.431 4.387 3.960 -0.007 0.000 0.291 90 G C -1.635 173.104 174.900 -0.269 0.000 1.450 90 G CA -0.805 44.170 45.100 -0.210 0.000 0.790 90 G HN 0.559 nan 8.290 nan 0.000 0.496 91 H N -0.257 118.749 119.070 -0.106 0.000 2.646 91 H HA 0.464 5.017 4.556 -0.005 0.000 0.325 91 H C 0.913 176.167 175.328 -0.123 0.000 1.075 91 H CA 0.630 56.618 56.048 -0.100 0.000 1.421 91 H CB 1.459 31.167 29.762 -0.090 0.000 1.461 91 H HN 0.698 nan 8.280 nan 0.000 0.525 92 G N 3.140 111.945 108.800 0.007 0.000 2.390 92 G HA2 0.415 4.371 3.960 -0.007 0.000 0.270 92 G HA3 0.415 4.371 3.960 -0.007 0.000 0.270 92 G C 0.030 174.917 174.900 -0.023 0.000 1.211 92 G CA -0.472 44.582 45.100 -0.077 0.000 0.842 92 G HN 0.538 nan 8.290 nan 0.000 0.519 93 R N 0.756 121.235 120.500 -0.036 0.000 2.831 93 R HA 0.430 4.765 4.340 -0.007 0.000 0.266 93 R C -1.223 175.091 176.300 0.024 0.000 1.051 93 R CA -0.984 55.112 56.100 -0.006 0.000 0.943 93 R CB 1.684 31.972 30.300 -0.020 0.000 1.228 93 R HN 0.536 nan 8.270 nan 0.000 0.467 94 D N 1.315 121.739 120.400 0.040 0.000 3.187 94 D HA -0.186 4.450 4.640 -0.007 0.000 0.244 94 D C -0.811 175.541 176.300 0.087 0.000 1.114 94 D CA 0.741 54.775 54.000 0.057 0.000 0.920 94 D CB -0.808 40.021 40.800 0.047 0.000 0.970 94 D HN 0.390 nan 8.370 nan 0.000 0.418 95 H N 0.706 119.780 119.070 0.008 0.000 2.815 95 H HA 0.374 4.925 4.556 -0.008 0.000 0.350 95 H C 0.496 175.837 175.328 0.022 0.000 1.080 95 H CA 1.032 57.088 56.048 0.013 0.000 1.433 95 H CB 0.768 30.531 29.762 0.002 0.000 1.432 95 H HN 0.415 nan 8.280 nan 0.000 0.592 96 S N 2.060 117.392 115.700 -0.613 0.000 2.806 96 S HA 0.095 4.561 4.470 -0.007 0.000 0.306 96 S C 0.972 175.258 174.600 -0.524 0.000 1.167 96 S CA -0.714 57.242 58.200 -0.408 0.000 0.847 96 S CB 1.561 64.667 63.200 -0.156 0.000 1.216 96 S HN 0.805 nan 8.310 nan 0.000 0.532 97 E N 0.311 120.375 120.200 -0.227 0.000 2.209 97 E HA -0.128 4.217 4.350 -0.007 0.000 0.196 97 E C 1.026 177.569 176.600 -0.096 0.000 0.993 97 E CA 1.700 58.022 56.400 -0.129 0.000 0.819 97 E CB -0.207 29.458 29.700 -0.059 0.000 0.745 97 E HN 0.782 nan 8.360 nan 0.000 0.477 98 T N -1.372 113.128 114.554 -0.090 0.000 3.214 98 T HA 0.196 4.542 4.350 -0.007 0.000 0.264 98 T C 0.120 174.824 174.700 0.006 0.000 1.012 98 T CA -0.401 61.690 62.100 -0.015 0.000 0.901 98 T CB 0.062 68.942 68.868 0.020 0.000 1.070 98 T HN 0.044 nan 8.240 nan 0.000 0.561 99 N N 1.225 119.875 118.700 -0.083 0.000 4.632 99 N HA -0.171 4.565 4.740 -0.007 0.000 0.291 99 N C -0.905 174.630 175.510 0.043 0.000 0.908 99 N CA 0.379 53.451 53.050 0.036 0.000 1.020 99 N CB -1.172 37.405 38.487 0.150 0.000 0.957 99 N HN 0.413 nan 8.380 nan 0.000 0.509 100 N N 1.042 119.817 118.700 0.126 0.000 2.407 100 N HA 0.036 4.772 4.740 -0.007 0.000 0.250 100 N C 1.187 176.758 175.510 0.101 0.000 1.236 100 N CA 1.177 54.273 53.050 0.077 0.000 0.879 100 N CB 0.200 38.690 38.487 0.005 0.000 1.088 100 N HN 0.706 nan 8.380 nan 0.000 0.450 101 T N -1.270 113.360 114.554 0.127 0.000 3.044 101 T HA 0.258 4.604 4.350 -0.007 0.000 0.260 101 T C 0.540 175.467 174.700 0.379 0.000 1.019 101 T CA -0.035 62.225 62.100 0.266 0.000 0.921 101 T CB 0.639 69.604 68.868 0.162 0.000 1.053 101 T HN 0.351 nan 8.240 nan 0.000 0.533 102 R N 0.397 120.996 120.500 0.165 0.000 2.621 102 R HA 0.646 4.982 4.340 -0.007 0.000 0.284 102 R C -2.093 174.145 176.300 -0.103 0.000 0.998 102 R CA -0.915 55.281 56.100 0.160 0.000 0.895 102 R CB 2.274 32.635 30.300 0.103 0.000 1.195 102 R HN 0.173 nan 8.270 nan 0.000 0.450 103 L N 1.574 122.746 121.223 -0.085 0.000 2.305 103 L HA 0.318 4.654 4.340 -0.007 0.000 0.284 103 L C -0.159 176.694 176.870 -0.029 0.000 1.013 103 L CA 0.443 55.179 54.840 -0.174 0.000 0.819 103 L CB 1.849 43.729 42.059 -0.299 0.000 1.227 103 L HN 0.770 nan 8.230 nan 0.000 0.417 104 S N 4.022 119.669 115.700 -0.089 0.000 3.521 104 S HA -0.149 4.317 4.470 -0.007 0.000 0.362 104 S C 1.142 175.482 174.600 -0.432 0.000 1.044 104 S CA 1.335 59.441 58.200 -0.157 0.000 1.091 104 S CB -1.756 61.410 63.200 -0.058 0.000 0.908 104 S HN 1.871 nan 8.310 nan 0.000 0.473 105 G N -1.452 107.166 108.800 -0.303 0.000 2.175 105 G HA2 -0.309 3.647 3.960 -0.007 0.000 0.244 105 G HA3 -0.309 3.647 3.960 -0.007 0.000 0.244 105 G C -0.269 174.447 174.900 -0.306 0.000 0.982 105 G CA 0.234 45.129 45.100 -0.342 0.000 0.641 105 G HN 0.686 nan 8.290 nan 0.000 0.527 106 Y N 2.001 122.375 120.300 0.123 0.000 2.360 106 Y HA 0.637 5.184 4.550 -0.006 0.000 0.337 106 Y C 1.050 177.108 175.900 0.264 0.000 1.039 106 Y CA -0.878 57.321 58.100 0.166 0.000 1.109 106 Y CB 1.472 40.030 38.460 0.165 0.000 1.201 106 Y HN 0.375 nan 8.280 nan 0.000 0.458 107 S N 1.048 116.961 115.700 0.355 0.000 2.596 107 S HA 0.325 4.791 4.470 -0.007 0.000 0.260 107 S C 1.417 176.087 174.600 0.118 0.000 1.336 107 S CA -0.257 58.105 58.200 0.269 0.000 0.993 107 S CB 0.986 64.274 63.200 0.146 0.000 0.923 107 S HN 0.896 nan 8.310 nan 0.000 0.567 108 A N 1.012 123.643 122.820 -0.315 0.000 1.917 108 A HA -0.153 4.163 4.320 -0.007 0.000 0.219 108 A C 1.691 179.223 177.584 -0.087 0.000 1.182 108 A CA 2.177 53.832 52.037 -0.636 0.000 0.633 108 A CB -1.436 17.132 19.000 -0.719 0.000 0.819 108 A HN 0.941 nan 8.150 nan 0.000 0.448 109 D N -0.983 119.404 120.400 -0.023 0.000 2.149 109 D HA -0.039 4.597 4.640 -0.007 0.000 0.201 109 D C 1.999 178.340 176.300 0.067 0.000 0.972 109 D CA 1.196 55.215 54.000 0.032 0.000 0.835 109 D CB -0.092 40.722 40.800 0.024 0.000 0.966 109 D HN 0.630 nan 8.370 nan 0.000 0.476 110 E N 0.022 120.277 120.200 0.092 0.000 2.077 110 E HA -0.152 4.193 4.350 -0.007 0.000 0.193 110 E C 1.890 178.508 176.600 0.029 0.000 0.989 110 E CA 0.398 56.856 56.400 0.096 0.000 0.800 110 E CB -0.009 29.810 29.700 0.198 0.000 0.746 110 E HN 0.152 nan 8.360 nan 0.000 0.452 111 L N 0.941 122.218 121.223 0.090 0.000 2.046 111 L HA -0.129 4.206 4.340 -0.007 0.000 0.208 111 L C 2.181 179.170 176.870 0.199 0.000 1.077 111 L CA 1.987 56.868 54.840 0.068 0.000 0.747 111 L CB -0.580 41.593 42.059 0.190 0.000 0.896 111 L HN 0.042 nan 8.230 nan 0.000 0.432 112 A N -1.244 121.752 122.820 0.294 0.000 1.933 112 A HA -0.141 4.174 4.320 -0.007 0.000 0.218 112 A C 2.253 179.914 177.584 0.127 0.000 1.175 112 A CA 1.947 54.127 52.037 0.239 0.000 0.628 112 A CB -1.045 18.000 19.000 0.076 0.000 0.814 112 A HN 0.317 nan 8.150 nan 0.000 0.444 113 V N 0.401 120.361 119.914 0.076 0.000 2.307 113 V HA -0.230 3.886 4.120 -0.007 0.000 0.245 113 V C 2.534 178.657 176.094 0.049 0.000 1.045 113 V CA 2.078 64.408 62.300 0.051 0.000 1.024 113 V CB -0.601 31.243 31.823 0.035 0.000 0.651 113 V HN 0.411 nan 8.190 nan 0.000 0.449 114 K N 0.263 120.658 120.400 -0.009 0.000 2.020 114 K HA -0.147 4.168 4.320 -0.007 0.000 0.212 114 K C 2.069 178.713 176.600 0.074 0.000 1.050 114 K CA 1.613 57.869 56.287 -0.052 0.000 0.929 114 K CB -0.881 31.441 32.500 -0.297 0.000 0.714 114 K HN 0.398 nan 8.250 nan 0.000 0.443 115 L N 0.275 121.588 121.223 0.151 0.000 2.141 115 L HA -0.105 4.231 4.340 -0.007 0.000 0.209 115 L C 2.559 179.640 176.870 0.353 0.000 1.094 115 L CA 1.006 56.044 54.840 0.330 0.000 0.763 115 L CB -0.598 41.761 42.059 0.501 0.000 0.908 115 L HN 0.101 nan 8.230 nan 0.000 0.437 116 A N 0.451 123.399 122.820 0.214 0.000 1.877 116 A HA -0.202 4.113 4.320 -0.007 0.000 0.216 116 A C 2.349 180.012 177.584 0.132 0.000 1.186 116 A CA 1.581 53.706 52.037 0.146 0.000 0.620 116 A CB -0.303 18.743 19.000 0.078 0.000 0.822 116 A HN 0.297 nan 8.150 nan 0.000 0.443 117 K N -1.490 118.987 120.400 0.128 0.000 2.057 117 K HA -0.116 4.199 4.320 -0.007 0.000 0.207 117 K C 1.807 178.502 176.600 0.158 0.000 1.049 117 K CA 1.515 57.873 56.287 0.119 0.000 0.931 117 K CB -0.375 32.187 32.500 0.103 0.000 0.714 117 K HN 0.496 nan 8.250 nan 0.000 0.440 118 F N 2.679 122.657 119.950 0.047 0.000 2.069 118 F HA -0.298 4.226 4.527 -0.007 0.000 0.298 118 F C 2.593 178.426 175.800 0.054 0.000 1.113 118 F CA 1.945 59.945 58.000 -0.001 0.000 1.214 118 F CB -0.647 38.262 39.000 -0.151 0.000 0.978 118 F HN -0.006 nan 8.300 nan 0.000 0.474 119 Q N 0.564 120.316 119.800 -0.080 0.000 2.062 119 Q HA -0.293 4.043 4.340 -0.007 0.000 0.209 119 Q C 2.231 178.187 176.000 -0.073 0.000 0.996 119 Q CA 2.717 58.477 55.803 -0.072 0.000 0.859 119 Q CB -0.542 28.307 28.738 0.185 0.000 0.920 119 Q HN 0.671 nan 8.270 nan 0.000 0.415 120 Q N -0.656 119.141 119.800 -0.006 0.000 2.061 120 Q HA -0.193 4.142 4.340 -0.007 0.000 0.204 120 Q C 2.324 178.323 176.000 -0.002 0.000 0.984 120 Q CA 1.620 57.426 55.803 0.004 0.000 0.846 120 Q CB -0.404 28.349 28.738 0.026 0.000 0.902 120 Q HN 0.412 nan 8.270 nan 0.000 0.421 121 S N -0.027 115.682 115.700 0.017 0.000 2.345 121 S HA -0.163 4.303 4.470 -0.007 0.000 0.220 121 S C 1.666 176.314 174.600 0.081 0.000 1.031 121 S CA 0.889 59.143 58.200 0.090 0.000 0.996 121 S CB -0.327 63.006 63.200 0.222 0.000 0.882 121 S HN 0.389 nan 8.310 nan 0.000 0.445 122 F N 3.192 122.938 119.950 -0.340 0.000 2.069 122 F HA -0.118 4.405 4.527 -0.007 0.000 0.298 122 F C 2.093 177.766 175.800 -0.213 0.000 1.113 122 F CA 2.079 59.796 58.000 -0.471 0.000 1.214 122 F CB -0.772 37.534 39.000 -1.156 0.000 0.978 122 F HN 0.260 nan 8.300 nan 0.000 0.474 123 N N 0.222 118.865 118.700 -0.096 0.000 2.205 123 N HA -0.211 4.524 4.740 -0.007 0.000 0.186 123 N C 1.766 177.211 175.510 -0.108 0.000 1.015 123 N CA 1.302 54.293 53.050 -0.098 0.000 0.862 123 N CB -0.606 37.871 38.487 -0.016 0.000 0.986 123 N HN 0.408 nan 8.380 nan 0.000 0.429 124 Q N 0.732 120.490 119.800 -0.070 0.000 1.990 124 Q HA 0.111 4.446 4.340 -0.007 0.000 0.200 124 Q C 1.868 177.830 176.000 -0.064 0.000 0.980 124 Q CA 1.897 57.672 55.803 -0.047 0.000 0.832 124 Q CB -0.521 28.210 28.738 -0.011 0.000 0.897 124 Q HN 0.329 nan 8.270 nan 0.000 0.427 125 A N 0.197 122.981 122.820 -0.059 0.000 1.968 125 A HA -0.074 4.241 4.320 -0.007 0.000 0.217 125 A C 1.619 179.128 177.584 -0.124 0.000 1.169 125 A CA 1.389 53.393 52.037 -0.055 0.000 0.638 125 A CB -0.298 18.715 19.000 0.021 0.000 0.812 125 A HN 0.405 nan 8.150 nan 0.000 0.446 126 E N -0.755 119.290 120.200 -0.259 0.000 2.479 126 E HA -0.017 4.328 4.350 -0.007 0.000 0.193 126 E C 0.146 176.615 176.600 -0.218 0.000 1.049 126 E CA 0.371 56.575 56.400 -0.325 0.000 0.870 126 E CB -0.323 28.947 29.700 -0.717 0.000 0.944 126 E HN 0.620 nan 8.360 nan 0.000 0.492 127 N N 0.607 119.209 118.700 -0.163 0.000 2.747 127 N HA -0.175 4.561 4.740 -0.007 0.000 0.249 127 N C -0.350 175.106 175.510 -0.089 0.000 1.107 127 N CA 0.726 53.715 53.050 -0.101 0.000 0.707 127 N CB -1.593 36.850 38.487 -0.072 0.000 1.054 127 N HN 0.415 nan 8.380 nan 0.000 0.555 128 I N -3.661 116.841 120.570 -0.113 0.000 3.217 128 I HA 0.550 4.716 4.170 -0.007 0.000 0.308 128 I C -0.180 175.924 176.117 -0.023 0.000 1.091 128 I CA -0.864 60.401 61.300 -0.058 0.000 1.013 128 I CB 1.890 39.860 38.000 -0.049 0.000 1.250 128 I HN 0.250 nan 8.210 nan 0.000 0.496 129 N N 1.248 119.957 118.700 0.014 0.000 3.153 129 N HA 0.193 4.928 4.740 -0.007 0.000 0.208 129 N C -1.764 173.767 175.510 0.035 0.000 1.462 129 N CA -0.525 52.538 53.050 0.021 0.000 0.754 129 N CB 0.536 39.024 38.487 0.001 0.000 1.558 129 N HN 0.647 nan 8.380 nan 0.000 0.605 130 N N 2.286 121.025 118.700 0.065 0.000 2.629 130 N HA 0.102 4.838 4.740 -0.007 0.000 0.277 130 N C -1.025 174.519 175.510 0.057 0.000 1.188 130 N CA -0.442 52.645 53.050 0.062 0.000 0.835 130 N CB 1.607 40.148 38.487 0.090 0.000 1.420 130 N HN 0.472 nan 8.380 nan 0.000 0.542 131 K N 2.488 122.882 120.400 -0.011 0.000 2.319 131 K HA 0.445 4.760 4.320 -0.007 0.000 0.265 131 K C -2.259 174.229 176.600 -0.187 0.000 1.000 131 K CA -1.135 55.088 56.287 -0.106 0.000 0.943 131 K CB 0.179 32.601 32.500 -0.130 0.000 0.950 131 K HN 0.236 nan 8.250 nan 0.000 0.485 132 P HA 0.030 nan 4.420 nan 0.000 0.271 132 P C -0.705 176.439 177.300 -0.260 0.000 1.218 132 P CA -0.087 62.690 63.100 -0.538 0.000 0.780 132 P CB 0.840 31.747 31.700 -1.321 0.000 0.901 133 D N -0.618 119.752 120.400 -0.051 0.000 2.277 133 D HA 0.010 4.645 4.640 -0.007 0.000 0.209 133 D C 0.320 176.713 176.300 0.156 0.000 0.970 133 D CA 1.404 55.452 54.000 0.081 0.000 0.874 133 D CB -0.141 40.778 40.800 0.198 0.000 0.982 133 D HN 0.543 nan 8.370 nan 0.000 0.504 134 H N -0.904 118.192 119.070 0.043 0.000 2.806 134 H HA 0.537 5.089 4.556 -0.007 0.000 0.367 134 H C -1.300 174.002 175.328 -0.042 0.000 1.136 134 H CA -0.610 55.476 56.048 0.064 0.000 1.178 134 H CB 1.224 31.131 29.762 0.242 0.000 1.718 134 H HN -0.242 nan 8.280 nan 0.000 0.540 135 I N 3.452 123.802 120.570 -0.367 0.000 2.382 135 I HA 0.201 4.367 4.170 -0.007 0.000 0.286 135 I C -0.350 175.663 176.117 -0.173 0.000 1.002 135 I CA -0.531 60.712 61.300 -0.096 0.000 1.135 135 I CB 1.710 39.799 38.000 0.148 0.000 1.288 135 I HN 0.453 nan 8.210 nan 0.000 0.448 136 S N 7.428 123.158 115.700 0.050 0.000 2.422 136 S HA 0.537 5.003 4.470 -0.007 0.000 0.298 136 S C -0.284 174.351 174.600 0.059 0.000 1.118 136 S CA -0.553 57.711 58.200 0.107 0.000 1.083 136 S CB 0.275 63.585 63.200 0.183 0.000 0.971 136 S HN 0.419 nan 8.310 nan 0.000 0.478 137 I N 5.711 126.302 120.570 0.035 0.000 2.308 137 I HA 0.180 4.346 4.170 -0.007 0.000 0.293 137 I C -0.290 175.816 176.117 -0.019 0.000 1.078 137 I CA -0.508 60.781 61.300 -0.019 0.000 1.292 137 I CB 1.163 39.136 38.000 -0.046 0.000 1.423 137 I HN 0.344 nan 8.210 nan 0.000 0.493 138 V N 6.622 126.515 119.914 -0.035 0.000 2.125 138 V HA 0.493 4.609 4.120 -0.007 0.000 0.263 138 V C 0.718 176.766 176.094 -0.077 0.000 1.365 138 V CA -0.242 62.036 62.300 -0.036 0.000 1.276 138 V CB -0.277 31.527 31.823 -0.031 0.000 1.350 138 V HN 0.897 nan 8.190 nan 0.000 0.487 139 G N 0.722 109.476 108.800 -0.076 0.000 2.704 139 G HA2 0.441 4.396 3.960 -0.007 0.000 0.293 139 G HA3 0.441 4.396 3.960 -0.007 0.000 0.293 139 G C -0.773 174.099 174.900 -0.047 0.000 1.421 139 G CA -0.621 44.423 45.100 -0.092 0.000 0.870 139 G HN 0.380 nan 8.290 nan 0.000 0.492 140 C N 0.888 120.180 119.300 -0.013 0.000 2.648 140 C HA 0.417 4.872 4.460 -0.007 0.000 0.419 140 C C 1.338 176.323 174.990 -0.008 0.000 1.352 140 C CA 0.117 59.147 59.018 0.021 0.000 1.816 140 C CB -0.343 27.429 27.740 0.053 0.000 2.598 140 C HN 1.100 nan 8.230 nan 0.000 0.598 141 S N 1.924 117.633 115.700 0.016 0.000 3.405 141 S HA -0.132 4.333 4.470 -0.007 0.000 0.373 141 S C 0.100 174.712 174.600 0.020 0.000 0.939 141 S CA 0.089 58.310 58.200 0.034 0.000 1.295 141 S CB -0.859 62.375 63.200 0.057 0.000 0.919 141 S HN 0.686 nan 8.310 nan 0.000 0.535 142 L N 0.581 121.801 121.223 -0.006 0.000 2.965 142 L HA 0.520 4.855 4.340 -0.007 0.000 0.254 142 L C 0.446 177.395 176.870 0.132 0.000 1.220 142 L CA 0.463 55.289 54.840 -0.023 0.000 1.023 142 L CB 0.422 42.335 42.059 -0.244 0.000 1.355 142 L HN 0.523 nan 8.230 nan 0.000 0.545 143 V N -0.896 119.090 119.914 0.120 0.000 3.087 143 V HA 0.516 4.632 4.120 -0.007 0.000 0.306 143 V C -0.003 176.169 176.094 0.130 0.000 1.187 143 V CA -0.602 61.791 62.300 0.155 0.000 0.999 143 V CB 2.720 34.621 31.823 0.130 0.000 1.049 143 V HN 0.429 nan 8.190 nan 0.000 0.431 144 S N 2.677 118.460 115.700 0.137 0.000 2.576 144 S HA 0.105 4.570 4.470 -0.007 0.000 0.272 144 S C 0.683 175.333 174.600 0.084 0.000 1.352 144 S CA 0.278 58.535 58.200 0.096 0.000 1.021 144 S CB 0.724 63.968 63.200 0.073 0.000 0.887 144 S HN 0.775 nan 8.310 nan 0.000 0.542 145 D N 1.409 121.850 120.400 0.068 0.000 2.149 145 D HA -0.120 4.516 4.640 -0.007 0.000 0.198 145 D C 1.390 177.719 176.300 0.049 0.000 0.990 145 D CA 1.812 55.845 54.000 0.056 0.000 0.839 145 D CB -0.478 40.351 40.800 0.047 0.000 0.948 145 D HN 0.909 nan 8.370 nan 0.000 0.460 146 D N -0.061 120.365 120.400 0.044 0.000 2.349 146 D HA -0.103 4.532 4.640 -0.007 0.000 0.224 146 D C 0.367 176.700 176.300 0.054 0.000 1.029 146 D CA 0.220 54.242 54.000 0.037 0.000 0.879 146 D CB 0.045 40.858 40.800 0.020 0.000 0.906 146 D HN -0.112 nan 8.370 nan 0.000 0.528 147 K N -0.862 119.588 120.400 0.084 0.000 3.341 147 K HA -0.163 4.152 4.320 -0.007 0.000 0.305 147 K C 0.574 177.315 176.600 0.235 0.000 1.270 147 K CA 0.773 57.144 56.287 0.139 0.000 0.897 147 K CB -1.911 30.651 32.500 0.104 0.000 1.264 147 K HN 0.374 nan 8.250 nan 0.000 0.468 148 Q N -0.146 119.711 119.800 0.095 0.000 2.350 148 Q HA 0.222 4.558 4.340 -0.007 0.000 0.225 148 Q C 0.426 176.121 176.000 -0.508 0.000 0.878 148 Q CA 0.715 56.440 55.803 -0.130 0.000 0.935 148 Q CB 0.818 29.491 28.738 -0.108 0.000 1.099 148 Q HN 0.397 nan 8.270 nan 0.000 0.527 149 K N -1.090 119.235 120.400 -0.125 0.000 2.283 149 K HA 0.661 4.977 4.320 -0.007 0.000 0.257 149 K C -0.211 176.502 176.600 0.189 0.000 1.066 149 K CA -0.196 56.053 56.287 -0.064 0.000 0.891 149 K CB 2.053 34.523 32.500 -0.050 0.000 1.438 149 K HN 0.097 nan 8.250 nan 0.000 0.464 150 G N 0.214 109.107 108.800 0.154 0.000 2.526 150 G HA2 -0.270 3.685 3.960 -0.007 0.000 0.250 150 G HA3 -0.270 3.685 3.960 -0.007 0.000 0.250 150 G C 0.050 175.099 174.900 0.249 0.000 1.289 150 G CA -0.041 45.170 45.100 0.186 0.000 0.947 150 G HN 0.498 nan 8.290 nan 0.000 0.517 151 F N 1.780 121.793 119.950 0.105 0.000 2.087 151 F HA -0.035 4.488 4.527 -0.007 0.000 0.299 151 F C 2.680 178.568 175.800 0.147 0.000 1.100 151 F CA 3.704 61.770 58.000 0.109 0.000 1.226 151 F CB -0.626 38.415 39.000 0.068 0.000 0.983 151 F HN 0.787 nan 8.300 nan 0.000 0.479 152 G N -1.139 107.897 108.800 0.393 0.000 2.422 152 G HA2 -0.260 3.695 3.960 -0.007 0.000 0.218 152 G HA3 -0.260 3.695 3.960 -0.007 0.000 0.218 152 G C 1.604 176.546 174.900 0.071 0.000 1.146 152 G CA 1.068 46.318 45.100 0.251 0.000 0.769 152 G HN 0.482 nan 8.290 nan 0.000 0.547 153 H N 0.331 119.459 119.070 0.097 0.000 2.357 153 H HA -0.030 4.522 4.556 -0.008 0.000 0.301 153 H C 2.841 178.171 175.328 0.002 0.000 1.082 153 H CA 1.638 57.697 56.048 0.019 0.000 1.342 153 H CB 0.013 29.776 29.762 0.002 0.000 1.389 153 H HN 0.445 nan 8.280 nan 0.000 0.511 154 Q N -0.270 119.598 119.800 0.114 0.000 2.119 154 Q HA -0.113 4.223 4.340 -0.007 0.000 0.201 154 Q C 2.089 178.084 176.000 -0.008 0.000 0.972 154 Q CA 1.108 56.924 55.803 0.021 0.000 0.847 154 Q CB -0.157 28.558 28.738 -0.038 0.000 0.903 154 Q HN 0.272 nan 8.270 nan 0.000 0.433 155 F N 1.100 120.936 119.950 -0.190 0.000 2.051 155 F HA -0.192 4.331 4.527 -0.007 0.000 0.296 155 F C 1.973 177.758 175.800 -0.024 0.000 1.122 155 F CA 1.209 59.110 58.000 -0.165 0.000 1.201 155 F CB -0.449 38.461 39.000 -0.152 0.000 0.978 155 F HN 0.023 nan 8.300 nan 0.000 0.472 156 I N 0.426 120.883 120.570 -0.188 0.000 2.208 156 I HA -0.383 3.783 4.170 -0.007 0.000 0.245 156 I C 2.000 178.113 176.117 -0.006 0.000 1.097 156 I CA 1.715 62.890 61.300 -0.209 0.000 1.363 156 I CB -0.433 37.477 38.000 -0.150 0.000 1.051 156 I HN 0.232 nan 8.210 nan 0.000 0.413 157 N N 1.143 119.858 118.700 0.025 0.000 2.171 157 N HA -0.098 4.637 4.740 -0.007 0.000 0.184 157 N C 1.876 177.404 175.510 0.030 0.000 1.021 157 N CA 1.475 54.603 53.050 0.130 0.000 0.854 157 N CB -0.365 38.181 38.487 0.099 0.000 0.994 157 N HN 0.452 nan 8.380 nan 0.000 0.426 158 A N 1.552 124.339 122.820 -0.055 0.000 1.933 158 A HA -0.088 4.228 4.320 -0.007 0.000 0.218 158 A C 2.263 179.773 177.584 -0.123 0.000 1.175 158 A CA 1.118 53.114 52.037 -0.068 0.000 0.628 158 A CB -0.315 18.659 19.000 -0.044 0.000 0.814 158 A HN 0.098 nan 8.150 nan 0.000 0.444 159 M N -0.488 118.948 119.600 -0.274 0.000 2.117 159 M HA -0.152 4.324 4.480 -0.007 0.000 0.262 159 M C 1.801 178.000 176.300 -0.169 0.000 1.065 159 M CA 2.026 57.155 55.300 -0.285 0.000 1.114 159 M CB -1.336 30.957 32.600 -0.512 0.000 1.361 159 M HN 0.554 nan 8.290 nan 0.000 0.408 160 D N 0.168 120.493 120.400 -0.126 0.000 2.117 160 D HA -0.070 4.565 4.640 -0.007 0.000 0.197 160 D C 1.784 178.004 176.300 -0.133 0.000 0.987 160 D CA 1.595 55.485 54.000 -0.183 0.000 0.829 160 D CB 0.121 40.785 40.800 -0.227 0.000 0.961 160 D HN 0.288 nan 8.370 nan 0.000 0.460 161 A N -0.256 122.521 122.820 -0.071 0.000 2.121 161 A HA -0.080 4.236 4.320 -0.007 0.000 0.218 161 A C 1.711 179.265 177.584 -0.050 0.000 1.154 161 A CA 0.866 52.873 52.037 -0.049 0.000 0.679 161 A CB -0.261 18.727 19.000 -0.020 0.000 0.795 161 A HN 0.252 nan 8.150 nan 0.000 0.458 162 N N -0.794 117.872 118.700 -0.058 0.000 2.251 162 N HA 0.194 4.930 4.740 -0.007 0.000 0.217 162 N C 0.880 176.358 175.510 -0.054 0.000 1.124 162 N CA 0.802 53.828 53.050 -0.040 0.000 0.843 162 N CB 0.663 39.139 38.487 -0.017 0.000 1.024 162 N HN 0.574 nan 8.380 nan 0.000 0.501 163 G N 0.870 109.619 108.800 -0.086 0.000 2.141 163 G HA2 -0.237 3.719 3.960 -0.007 0.000 0.231 163 G HA3 -0.237 3.719 3.960 -0.007 0.000 0.231 163 G C -0.152 174.674 174.900 -0.124 0.000 0.984 163 G CA -0.295 44.746 45.100 -0.098 0.000 0.660 163 G HN 0.282 nan 8.290 nan 0.000 0.525 164 L N 0.723 121.858 121.223 -0.147 0.000 2.388 164 L HA 0.511 4.847 4.340 -0.007 0.000 0.267 164 L C 0.515 177.248 176.870 -0.227 0.000 0.995 164 L CA -0.827 53.909 54.840 -0.173 0.000 0.864 164 L CB 1.529 43.499 42.059 -0.147 0.000 1.216 164 L HN 0.245 nan 8.230 nan 0.000 0.430 165 R N 3.934 124.261 120.500 -0.288 0.000 2.202 165 R HA 0.660 4.996 4.340 -0.007 0.000 0.334 165 R C -1.052 175.126 176.300 -0.204 0.000 1.036 165 R CA -0.379 55.469 56.100 -0.420 0.000 0.878 165 R CB 0.904 30.797 30.300 -0.678 0.000 1.067 165 R HN 0.419 nan 8.270 nan 0.000 0.457 166 V N -0.058 119.865 119.914 0.016 0.000 3.114 166 V HA 0.507 4.623 4.120 -0.007 0.000 0.308 166 V C -1.009 175.233 176.094 0.247 0.000 1.168 166 V CA -1.279 61.064 62.300 0.072 0.000 1.015 166 V CB 2.179 33.956 31.823 -0.077 0.000 1.050 166 V HN 0.581 nan 8.190 nan 0.000 0.433 167 D N 1.089 121.585 120.400 0.160 0.000 2.313 167 D HA 0.670 5.306 4.640 -0.007 0.000 0.247 167 D C -0.479 175.737 176.300 -0.140 0.000 1.094 167 D CA 0.032 54.088 54.000 0.092 0.000 0.925 167 D CB 1.848 42.790 40.800 0.238 0.000 1.188 167 D HN 0.601 nan 8.370 nan 0.000 0.430 168 V N 0.988 120.816 119.914 -0.143 0.000 2.623 168 V HA 0.362 4.478 4.120 -0.007 0.000 0.304 168 V C -0.246 175.799 176.094 -0.082 0.000 1.054 168 V CA -0.853 61.349 62.300 -0.164 0.000 0.882 168 V CB 1.770 33.619 31.823 0.043 0.000 1.002 168 V HN 0.669 nan 8.190 nan 0.000 0.424 169 S N 3.704 119.365 115.700 -0.065 0.000 2.565 169 S HA 0.910 5.375 4.470 -0.007 0.000 0.290 169 S C -0.727 173.925 174.600 0.087 0.000 1.150 169 S CA -0.773 57.505 58.200 0.130 0.000 1.058 169 S CB 2.095 65.498 63.200 0.340 0.000 1.032 169 S HN 1.098 nan 8.310 nan 0.000 0.510 170 V N 1.746 121.706 119.914 0.077 0.000 3.023 170 V HA 0.625 4.741 4.120 -0.007 0.000 0.294 170 V C -1.991 174.138 176.094 0.059 0.000 1.324 170 V CA -0.709 61.628 62.300 0.061 0.000 0.979 170 V CB 2.380 34.244 31.823 0.069 0.000 1.093 170 V HN 1.013 nan 8.190 nan 0.000 0.434 171 R N 2.579 123.110 120.500 0.051 0.000 2.532 171 R HA 0.610 4.945 4.340 -0.007 0.000 0.295 171 R C 0.841 177.172 176.300 0.053 0.000 0.968 171 R CA 0.177 56.309 56.100 0.054 0.000 0.916 171 R CB 1.814 32.150 30.300 0.059 0.000 1.124 171 R HN 0.851 nan 8.270 nan 0.000 0.463 172 S N -1.054 114.679 115.700 0.055 0.000 2.556 172 S HA 0.088 4.553 4.470 -0.007 0.000 0.216 172 S C 0.501 175.128 174.600 0.045 0.000 0.970 172 S CA -0.104 58.130 58.200 0.058 0.000 0.912 172 S CB -0.074 63.162 63.200 0.060 0.000 0.790 172 S HN 0.555 nan 8.310 nan 0.000 0.504 173 S N 0.353 116.075 115.700 0.037 0.000 2.709 173 S HA 0.542 5.008 4.470 -0.007 0.000 0.302 173 S C -0.725 173.893 174.600 0.029 0.000 1.127 173 S CA -0.973 57.236 58.200 0.016 0.000 0.905 173 S CB 0.945 64.147 63.200 0.003 0.000 1.151 173 S HN 0.335 nan 8.310 nan 0.000 0.510 174 E N -0.204 119.994 120.200 -0.003 0.000 2.415 174 E HA 0.354 4.700 4.350 -0.007 0.000 0.262 174 E C -0.957 175.772 176.600 0.216 0.000 1.038 174 E CA -0.125 56.309 56.400 0.057 0.000 0.921 174 E CB 0.403 30.078 29.700 -0.041 0.000 0.950 174 E HN 0.424 nan 8.360 nan 0.000 0.438 175 L N 1.164 122.583 121.223 0.327 0.000 2.445 175 L HA 0.686 5.022 4.340 -0.007 0.000 0.262 175 L C -1.600 175.408 176.870 0.231 0.000 0.974 175 L CA -0.368 54.667 54.840 0.325 0.000 0.822 175 L CB 1.970 44.115 42.059 0.144 0.000 1.339 175 L HN 0.640 nan 8.230 nan 0.000 0.409 176 A N 3.372 126.216 122.820 0.039 0.000 2.566 176 A HA 0.895 5.211 4.320 -0.007 0.000 0.292 176 A C -1.803 175.686 177.584 -0.158 0.000 1.112 176 A CA -0.597 51.296 52.037 -0.240 0.000 0.707 176 A CB 2.014 20.543 19.000 -0.786 0.000 1.302 176 A HN 0.507 nan 8.150 nan 0.000 0.409 177 V N 2.503 122.309 119.914 -0.180 0.000 2.487 177 V HA 0.404 4.520 4.120 -0.007 0.000 0.298 177 V C -0.471 175.519 176.094 -0.172 0.000 1.028 177 V CA -0.607 61.632 62.300 -0.103 0.000 0.860 177 V CB 1.405 33.179 31.823 -0.081 0.000 0.991 177 V HN 1.097 nan 8.190 nan 0.000 0.427 178 D N 3.478 123.804 120.400 -0.124 0.000 2.414 178 D HA 0.118 4.754 4.640 -0.007 0.000 0.259 178 D C 0.892 177.130 176.300 -0.102 0.000 1.269 178 D CA -0.482 53.418 54.000 -0.166 0.000 1.028 178 D CB 0.747 41.482 40.800 -0.108 0.000 1.093 178 D HN 0.322 nan 8.370 nan 0.000 0.545 179 E N -0.890 119.253 120.200 -0.096 0.000 2.409 179 E HA -0.048 4.297 4.350 -0.007 0.000 0.198 179 E C 1.395 177.958 176.600 -0.062 0.000 1.024 179 E CA 0.922 57.275 56.400 -0.079 0.000 0.861 179 E CB -0.359 29.297 29.700 -0.072 0.000 0.788 179 E HN 0.580 nan 8.360 nan 0.000 0.521 180 A N -0.262 122.532 122.820 -0.044 0.000 2.275 180 A HA 0.386 4.702 4.320 -0.007 0.000 0.212 180 A C 1.551 179.100 177.584 -0.057 0.000 1.201 180 A CA 0.700 52.710 52.037 -0.044 0.000 0.843 180 A CB -0.028 18.957 19.000 -0.024 0.000 0.873 180 A HN 0.200 nan 8.150 nan 0.000 0.492 181 G N -0.348 108.420 108.800 -0.053 0.000 2.143 181 G HA2 -0.250 3.706 3.960 -0.007 0.000 0.248 181 G HA3 -0.250 3.706 3.960 -0.007 0.000 0.248 181 G C 0.196 175.084 174.900 -0.021 0.000 0.991 181 G CA 0.301 45.369 45.100 -0.052 0.000 0.689 181 G HN 0.614 nan 8.290 nan 0.000 0.522 182 R N -0.089 120.416 120.500 0.009 0.000 2.486 182 R HA 0.534 4.869 4.340 -0.007 0.000 0.286 182 R C 0.105 176.456 176.300 0.084 0.000 0.999 182 R CA -0.624 55.491 56.100 0.025 0.000 0.993 182 R CB 1.087 31.390 30.300 0.005 0.000 1.084 182 R HN 0.205 nan 8.270 nan 0.000 0.487 183 K N 2.273 122.700 120.400 0.045 0.000 2.172 183 K HA 0.298 4.614 4.320 -0.007 0.000 0.276 183 K C -0.444 176.186 176.600 0.051 0.000 1.013 183 K CA -0.431 55.909 56.287 0.088 0.000 0.913 183 K CB 1.182 33.718 32.500 0.062 0.000 1.055 183 K HN 0.494 nan 8.250 nan 0.000 0.461 184 H N 0.724 119.799 119.070 0.009 0.000 2.572 184 H HA 0.286 4.838 4.556 -0.007 0.000 0.359 184 H C -0.363 175.153 175.328 0.314 0.000 1.134 184 H CA -0.890 55.229 56.048 0.119 0.000 1.187 184 H CB 2.224 31.993 29.762 0.013 0.000 1.597 184 H HN 0.697 nan 8.280 nan 0.000 0.524 185 T N -0.122 114.704 114.554 0.453 0.000 2.908 185 T HA 0.368 4.714 4.350 -0.007 0.000 0.290 185 T C -0.115 174.726 174.700 0.234 0.000 1.034 185 T CA -1.252 61.077 62.100 0.382 0.000 1.010 185 T CB 2.197 71.168 68.868 0.172 0.000 1.068 185 T HN 0.378 nan 8.240 nan 0.000 0.481 186 K N 2.399 122.733 120.400 -0.111 0.000 2.297 186 K HA 0.258 4.573 4.320 -0.007 0.000 0.286 186 K C 0.096 176.590 176.600 -0.177 0.000 1.053 186 K CA -0.607 55.440 56.287 -0.402 0.000 0.940 186 K CB 0.531 32.649 32.500 -0.637 0.000 1.019 186 K HN 0.802 nan 8.250 nan 0.000 0.475 187 D N 1.748 122.061 120.400 -0.145 0.000 2.384 187 D HA 0.022 4.657 4.640 -0.007 0.000 0.244 187 D C 1.006 177.249 176.300 -0.096 0.000 1.251 187 D CA -0.273 53.678 54.000 -0.082 0.000 0.961 187 D CB 0.463 41.233 40.800 -0.050 0.000 1.116 187 D HN 0.383 nan 8.370 nan 0.000 0.484 188 A N 0.310 123.094 122.820 -0.062 0.000 1.997 188 A HA -0.255 4.061 4.320 -0.007 0.000 0.221 188 A C 1.625 179.165 177.584 -0.073 0.000 1.172 188 A CA 1.477 53.480 52.037 -0.057 0.000 0.645 188 A CB -0.675 18.304 19.000 -0.035 0.000 0.813 188 A HN 0.636 nan 8.150 nan 0.000 0.454 189 N N -1.490 117.163 118.700 -0.079 0.000 2.230 189 N HA 0.216 4.952 4.740 -0.007 0.000 0.202 189 N C 0.895 176.335 175.510 -0.116 0.000 1.119 189 N CA 0.877 53.878 53.050 -0.082 0.000 0.851 189 N CB 0.781 39.233 38.487 -0.058 0.000 0.990 189 N HN 0.647 nan 8.380 nan 0.000 0.497 190 G N 0.958 109.656 108.800 -0.170 0.000 2.144 190 G HA2 -0.170 3.785 3.960 -0.007 0.000 0.218 190 G HA3 -0.170 3.785 3.960 -0.007 0.000 0.218 190 G C -0.578 174.116 174.900 -0.343 0.000 0.988 190 G CA -0.386 44.558 45.100 -0.259 0.000 0.659 190 G HN 0.259 nan 8.290 nan 0.000 0.522 191 D N -0.420 119.821 120.400 -0.265 0.000 2.163 191 D HA 0.407 5.043 4.640 -0.007 0.000 0.248 191 D C -0.043 176.138 176.300 -0.199 0.000 1.035 191 D CA -0.361 53.511 54.000 -0.214 0.000 0.872 191 D CB 0.878 41.638 40.800 -0.068 0.000 1.183 191 D HN 0.231 nan 8.370 nan 0.000 0.445 192 W N 1.971 123.293 121.300 0.037 0.000 2.304 192 W HA 0.295 4.950 4.660 -0.007 0.000 0.313 192 W C 0.446 177.022 176.519 0.095 0.000 1.323 192 W CA -0.439 56.952 57.345 0.076 0.000 1.223 192 W CB 0.636 30.148 29.460 0.086 0.000 1.237 192 W HN 0.046 nan 8.180 nan 0.000 0.535 193 V N 0.702 120.820 119.914 0.340 0.000 3.141 193 V HA 0.615 4.730 4.120 -0.007 0.000 0.312 193 V C -0.697 175.463 176.094 0.110 0.000 1.157 193 V CA -1.511 60.898 62.300 0.181 0.000 1.041 193 V CB 1.842 33.720 31.823 0.092 0.000 1.071 193 V HN 0.533 nan 8.190 nan 0.000 0.441 194 Q N 0.212 120.006 119.800 -0.012 0.000 2.377 194 Q HA 0.552 4.888 4.340 -0.007 0.000 0.271 194 Q C -0.873 175.101 176.000 -0.043 0.000 1.077 194 Q CA -0.961 54.773 55.803 -0.116 0.000 0.820 194 Q CB 1.964 30.553 28.738 -0.248 0.000 1.347 194 Q HN 0.761 nan 8.270 nan 0.000 0.444 195 K N -0.804 119.576 120.400 -0.034 0.000 3.069 195 K HA -0.214 4.102 4.320 -0.007 0.000 0.267 195 K C -0.855 175.751 176.600 0.010 0.000 1.082 195 K CA 0.819 57.102 56.287 -0.007 0.000 0.782 195 K CB -1.859 30.633 32.500 -0.013 0.000 1.230 195 K HN 0.711 nan 8.250 nan 0.000 0.488 196 A N 1.611 124.444 122.820 0.022 0.000 2.671 196 A HA 0.183 4.499 4.320 -0.007 0.000 0.306 196 A C 1.362 178.964 177.584 0.030 0.000 1.473 196 A CA -0.313 51.740 52.037 0.026 0.000 1.155 196 A CB 0.177 19.197 19.000 0.033 0.000 1.123 196 A HN 0.181 nan 8.150 nan 0.000 0.545 197 E N 1.942 122.157 120.200 0.025 0.000 2.268 197 E HA -0.183 4.163 4.350 -0.007 0.000 0.195 197 E C 1.355 177.974 176.600 0.031 0.000 0.995 197 E CA 1.040 57.458 56.400 0.029 0.000 0.836 197 E CB -0.113 29.602 29.700 0.024 0.000 0.763 197 E HN 0.951 nan 8.360 nan 0.000 0.491 198 N N 0.899 119.615 118.700 0.027 0.000 2.520 198 N HA -0.127 4.608 4.740 -0.007 0.000 0.185 198 N C 0.814 176.342 175.510 0.031 0.000 1.068 198 N CA 0.638 53.704 53.050 0.026 0.000 0.911 198 N CB -0.159 38.340 38.487 0.019 0.000 0.961 198 N HN 0.025 nan 8.380 nan 0.000 0.446 199 N N 0.112 118.833 118.700 0.036 0.000 2.280 199 N HA 0.065 4.800 4.740 -0.007 0.000 0.192 199 N C -0.335 175.205 175.510 0.050 0.000 1.109 199 N CA 0.238 53.312 53.050 0.041 0.000 0.855 199 N CB 0.808 39.322 38.487 0.045 0.000 0.974 199 N HN 0.475 nan 8.380 nan 0.000 0.482 200 K N -0.059 120.371 120.400 0.051 0.000 2.477 200 K HA 0.541 4.857 4.320 -0.007 0.000 0.255 200 K C -1.779 174.854 176.600 0.054 0.000 0.952 200 K CA -0.633 55.688 56.287 0.057 0.000 0.826 200 K CB 2.572 35.110 32.500 0.063 0.000 1.331 200 K HN -0.242 nan 8.250 nan 0.000 0.437 201 V N 1.527 121.473 119.914 0.055 0.000 2.888 201 V HA 0.524 4.640 4.120 -0.007 0.000 0.309 201 V C -1.534 174.588 176.094 0.047 0.000 1.114 201 V CA -0.419 61.908 62.300 0.045 0.000 0.940 201 V CB 2.437 34.284 31.823 0.039 0.000 1.021 201 V HN 0.866 nan 8.190 nan 0.000 0.426 202 S N 6.729 122.459 115.700 0.051 0.000 2.433 202 S HA 0.673 5.138 4.470 -0.007 0.000 0.310 202 S C -0.679 173.925 174.600 0.007 0.000 1.097 202 S CA -0.447 57.798 58.200 0.074 0.000 1.103 202 S CB 0.991 64.272 63.200 0.134 0.000 0.992 202 S HN 0.582 nan 8.310 nan 0.000 0.469 203 L N 3.457 124.651 121.223 -0.048 0.000 2.295 203 L HA 0.640 4.975 4.340 -0.007 0.000 0.285 203 L C 0.466 177.234 176.870 -0.171 0.000 1.035 203 L CA -0.349 54.396 54.840 -0.157 0.000 0.806 203 L CB 1.416 43.310 42.059 -0.275 0.000 1.214 203 L HN 0.748 nan 8.230 nan 0.000 0.426 204 S N 0.663 116.229 115.700 -0.223 0.000 2.811 204 S HA 0.696 5.162 4.470 -0.007 0.000 0.311 204 S C -1.256 173.122 174.600 -0.370 0.000 1.152 204 S CA -0.833 57.261 58.200 -0.176 0.000 0.864 204 S CB 1.525 64.728 63.200 0.005 0.000 1.226 204 S HN 0.460 nan 8.310 nan 0.000 0.541 205 W N 0.000 121.302 121.300 0.004 0.000 2.388 205 W HA 0.000 4.656 4.660 -0.007 0.000 0.303 205 W CA 0.000 57.343 57.345 -0.003 0.000 1.226 205 W CB 0.000 29.450 29.460 -0.018 0.000 1.126 205 W HN 0.000 nan 8.180 nan 0.000 0.535