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 2c9t_1_H DATA FIRST_RESID 1 DATA SEQUENCE QANLMRLKSD LFNRSPMYPG PTKDDPLTVT LGFTLQDIVK VDSSTNEVDL DATA SEQUENCE VYYEQQRWKL NSLMWDPNEY GNITDFRTSA ADIWTPDITA YSSTRPVQVL DATA SEQUENCE SPQIAVVTHD GSVMFIPAQR LSFMcDPTGV DSEEGVTcAV KFGSWVYSGF DATA SEQUENCE EIDLKTDTDQ VDLSSYYASS KYEILSATQT RQVQHYSCCP EPYIDVNLVV DATA SEQUENCE KFRER 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.974 176.000 -0.043 0.000 1.003 1 Q CA 0.000 55.785 55.803 -0.030 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.021 0.000 1.108 2 A N 1.214 124.014 122.820 -0.034 0.000 1.877 2 A HA -0.160 4.162 4.320 0.003 0.000 0.216 2 A C 1.669 179.228 177.584 -0.043 0.000 1.186 2 A CA 1.938 53.954 52.037 -0.036 0.000 0.620 2 A CB -0.615 18.369 19.000 -0.027 0.000 0.822 2 A HN 0.369 nan 8.150 nan 0.000 0.443 3 N N -0.424 118.255 118.700 -0.035 0.000 2.216 3 N HA -0.094 4.648 4.740 0.003 0.000 0.183 3 N C 1.633 177.100 175.510 -0.071 0.000 1.017 3 N CA 1.339 54.379 53.050 -0.016 0.000 0.861 3 N CB -0.401 38.092 38.487 0.010 0.000 0.986 3 N HN 0.404 nan 8.380 nan 0.000 0.428 4 L N 1.167 122.308 121.223 -0.136 0.000 2.027 4 L HA 0.035 4.377 4.340 0.003 0.000 0.206 4 L C 2.257 178.935 176.870 -0.320 0.000 1.074 4 L CA 1.268 55.936 54.840 -0.285 0.000 0.745 4 L CB -0.537 41.391 42.059 -0.219 0.000 0.898 4 L HN 0.050 nan 8.230 nan 0.000 0.433 5 M N -1.012 118.476 119.600 -0.187 0.000 2.082 5 M HA -0.301 4.180 4.480 0.003 0.000 0.258 5 M C 2.502 178.707 176.300 -0.158 0.000 1.069 5 M CA 2.004 57.213 55.300 -0.152 0.000 1.102 5 M CB -0.355 32.195 32.600 -0.084 0.000 1.336 5 M HN 0.191 nan 8.290 nan 0.000 0.404 6 R N 0.098 120.532 120.500 -0.110 0.000 2.083 6 R HA -0.217 4.125 4.340 0.003 0.000 0.237 6 R C 2.127 178.364 176.300 -0.105 0.000 1.137 6 R CA 1.780 57.850 56.100 -0.049 0.000 0.951 6 R CB -0.529 29.789 30.300 0.031 0.000 0.851 6 R HN 0.278 nan 8.270 nan 0.000 0.434 7 L N 1.432 122.487 121.223 -0.280 0.000 2.017 7 L HA -0.187 4.155 4.340 0.003 0.000 0.208 7 L C 1.721 178.090 176.870 -0.835 0.000 1.073 7 L CA 1.922 56.273 54.840 -0.814 0.000 0.745 7 L CB -0.338 40.999 42.059 -1.204 0.000 0.894 7 L HN 0.040 nan 8.230 nan 0.000 0.432 8 K N -0.901 119.035 120.400 -0.773 0.000 2.057 8 K HA -0.145 4.177 4.320 0.003 0.000 0.207 8 K C 2.334 178.663 176.600 -0.452 0.000 1.049 8 K CA 1.413 57.245 56.287 -0.758 0.000 0.931 8 K CB -0.403 31.823 32.500 -0.455 0.000 0.714 8 K HN 0.454 nan 8.250 nan 0.000 0.440 9 S N 1.508 117.059 115.700 -0.249 0.000 2.359 9 S HA -0.195 4.277 4.470 0.003 0.000 0.224 9 S C 1.492 176.021 174.600 -0.118 0.000 1.035 9 S CA 1.767 59.900 58.200 -0.112 0.000 1.018 9 S CB -0.271 62.888 63.200 -0.068 0.000 0.876 9 S HN 0.184 nan 8.310 nan 0.000 0.448 10 D N 1.032 121.333 120.400 -0.165 0.000 2.144 10 D HA -0.015 4.627 4.640 0.003 0.000 0.199 10 D C 1.925 178.132 176.300 -0.155 0.000 0.984 10 D CA 0.947 54.883 54.000 -0.108 0.000 0.834 10 D CB -0.320 40.462 40.800 -0.031 0.000 0.955 10 D HN 0.413 nan 8.370 nan 0.000 0.465 11 L N -0.819 120.186 121.223 -0.364 0.000 2.179 11 L HA -0.040 4.302 4.340 0.003 0.000 0.208 11 L C 1.704 178.493 176.870 -0.135 0.000 1.096 11 L CA 0.612 55.230 54.840 -0.371 0.000 0.779 11 L CB -0.020 41.584 42.059 -0.758 0.000 0.922 11 L HN -0.038 nan 8.230 nan 0.000 0.443 12 F N -1.116 118.832 119.950 -0.003 0.000 2.653 12 F HA 0.130 4.659 4.527 0.003 0.000 0.288 12 F C 1.810 177.624 175.800 0.024 0.000 1.121 12 F CA -0.020 57.995 58.000 0.025 0.000 1.384 12 F CB -0.473 38.537 39.000 0.017 0.000 1.115 12 F HN 0.011 nan 8.300 nan 0.000 0.599 13 N N -0.211 118.587 118.700 0.163 0.000 2.299 13 N HA 0.081 4.823 4.740 0.003 0.000 0.187 13 N C 1.563 177.119 175.510 0.075 0.000 1.099 13 N CA 0.210 53.324 53.050 0.106 0.000 0.867 13 N CB 0.014 38.543 38.487 0.069 0.000 0.974 13 N HN 0.185 nan 8.380 nan 0.000 0.477 14 R N -0.505 120.037 120.500 0.069 0.000 2.140 14 R HA 0.277 4.619 4.340 0.003 0.000 0.213 14 R C 0.076 176.415 176.300 0.065 0.000 1.059 14 R CA 0.532 56.665 56.100 0.055 0.000 1.000 14 R CB 0.298 30.625 30.300 0.044 0.000 0.910 14 R HN -0.035 nan 8.270 nan 0.000 0.455 15 S N 0.212 115.963 115.700 0.086 0.000 2.709 15 S HA 0.495 4.967 4.470 0.003 0.000 0.302 15 S C -2.522 172.137 174.600 0.098 0.000 1.127 15 S CA -1.212 57.041 58.200 0.087 0.000 0.905 15 S CB 1.982 65.239 63.200 0.095 0.000 1.151 15 S HN -0.071 nan 8.310 nan 0.000 0.510 16 P HA 0.262 nan 4.420 nan 0.000 0.274 16 P C -0.458 176.913 177.300 0.118 0.000 1.231 16 P CA -0.482 62.670 63.100 0.087 0.000 0.790 16 P CB 0.348 32.086 31.700 0.064 0.000 0.951 17 M N 1.490 121.162 119.600 0.121 0.000 2.250 17 M HA 0.031 4.513 4.480 0.003 0.000 0.325 17 M C -0.069 176.345 176.300 0.189 0.000 1.084 17 M CA -0.247 55.155 55.300 0.170 0.000 1.161 17 M CB 0.100 32.792 32.600 0.155 0.000 1.481 17 M HN 0.365 nan 8.290 nan 0.000 0.449 18 Y N 6.015 126.378 120.300 0.106 0.000 2.721 18 Y HA 0.061 4.613 4.550 0.004 0.000 0.329 18 Y C -1.597 174.304 175.900 0.002 0.000 1.211 18 Y CA -1.203 56.918 58.100 0.035 0.000 1.512 18 Y CB 0.248 38.725 38.460 0.028 0.000 1.249 18 Y HN 0.405 nan 8.280 nan 0.000 0.549 19 P HA 0.192 nan 4.420 nan 0.000 0.253 19 P C 0.264 177.206 177.300 -0.595 0.000 1.260 19 P CA 1.056 63.928 63.100 -0.380 0.000 0.800 19 P CB -0.120 31.427 31.700 -0.254 0.000 1.162 20 G N 1.478 109.400 108.800 -1.463 0.000 2.756 20 G HA2 -0.121 3.841 3.960 0.003 0.000 0.678 20 G HA3 -0.121 3.841 3.960 0.003 0.000 0.678 20 G C -3.097 171.176 174.900 -1.045 0.000 1.349 20 G CA -0.774 43.466 45.100 -1.434 0.000 0.847 20 G HN 0.112 nan 8.290 nan 0.000 0.548 21 P HA 0.460 nan 4.420 nan 0.000 0.277 21 P C 0.321 177.498 177.300 -0.204 0.000 1.240 21 P CA 0.519 63.380 63.100 -0.398 0.000 0.798 21 P CB 1.345 32.789 31.700 -0.425 0.000 0.979 22 T N -2.589 111.907 114.554 -0.095 0.000 2.858 22 T HA 0.368 4.720 4.350 0.003 0.000 0.285 22 T C 1.182 175.889 174.700 0.012 0.000 1.052 22 T CA -0.835 61.265 62.100 -0.001 0.000 1.009 22 T CB 1.248 70.110 68.868 -0.010 0.000 1.241 22 T HN 0.382 nan 8.240 nan 0.000 0.542 23 K N -0.073 120.352 120.400 0.042 0.000 2.360 23 K HA -0.065 4.256 4.320 0.003 0.000 0.201 23 K C 0.717 177.295 176.600 -0.037 0.000 1.046 23 K CA 1.342 57.642 56.287 0.022 0.000 0.945 23 K CB -0.197 32.328 32.500 0.041 0.000 0.750 23 K HN 0.387 nan 8.250 nan 0.000 0.464 24 D N 0.939 121.324 120.400 -0.026 0.000 2.271 24 D HA -0.050 4.592 4.640 0.003 0.000 0.206 24 D C -0.203 176.080 176.300 -0.028 0.000 0.967 24 D CA 0.950 54.929 54.000 -0.034 0.000 0.867 24 D CB 0.191 40.977 40.800 -0.023 0.000 0.960 24 D HN 0.312 nan 8.370 nan 0.000 0.509 25 D N 0.538 120.924 120.400 -0.023 0.000 2.513 25 D HA 0.168 4.810 4.640 0.003 0.000 0.295 25 D C -2.667 173.619 176.300 -0.022 0.000 1.202 25 D CA -1.952 52.041 54.000 -0.012 0.000 0.849 25 D CB 1.260 42.066 40.800 0.010 0.000 1.116 25 D HN -0.102 nan 8.370 nan 0.000 0.502 26 P HA 0.338 nan 4.420 nan 0.000 0.276 26 P C -1.039 176.250 177.300 -0.018 0.000 1.244 26 P CA -0.815 62.272 63.100 -0.022 0.000 0.801 26 P CB 1.557 33.260 31.700 0.006 0.000 1.006 27 L N 0.952 122.159 121.223 -0.026 0.000 2.408 27 L HA 0.488 4.830 4.340 0.003 0.000 0.268 27 L C -0.638 176.255 176.870 0.039 0.000 0.986 27 L CA -0.161 54.678 54.840 -0.002 0.000 0.820 27 L CB 1.968 43.989 42.059 -0.063 0.000 1.303 27 L HN 0.274 nan 8.230 nan 0.000 0.411 28 T N 3.611 118.211 114.554 0.077 0.000 2.767 28 T HA 0.613 4.965 4.350 0.003 0.000 0.284 28 T C -0.575 174.215 174.700 0.150 0.000 0.973 28 T CA -0.339 61.816 62.100 0.092 0.000 0.996 28 T CB 1.189 70.101 68.868 0.074 0.000 0.927 28 T HN 0.328 nan 8.240 nan 0.000 0.456 29 V N 4.003 124.001 119.914 0.140 0.000 2.417 29 V HA 0.411 4.533 4.120 0.003 0.000 0.291 29 V C 0.328 176.498 176.094 0.127 0.000 1.024 29 V CA -0.683 61.727 62.300 0.183 0.000 0.861 29 V CB 1.864 33.770 31.823 0.139 0.000 0.985 29 V HN 0.948 nan 8.190 nan 0.000 0.436 30 T N 6.821 121.452 114.554 0.129 0.000 2.767 30 T HA 0.569 4.920 4.350 0.003 0.000 0.284 30 T C -0.384 174.330 174.700 0.024 0.000 0.973 30 T CA -0.253 61.885 62.100 0.064 0.000 0.996 30 T CB 0.716 69.611 68.868 0.045 0.000 0.927 30 T HN 0.306 nan 8.240 nan 0.000 0.456 31 L N 2.874 124.081 121.223 -0.027 0.000 2.329 31 L HA 0.799 5.140 4.340 0.003 0.000 0.279 31 L C 0.471 177.230 176.870 -0.185 0.000 1.014 31 L CA -0.578 54.174 54.840 -0.147 0.000 0.814 31 L CB 1.750 43.730 42.059 -0.132 0.000 1.257 31 L HN 0.800 nan 8.230 nan 0.000 0.424 32 G N 2.169 110.763 108.800 -0.343 0.000 2.696 32 G HA2 0.654 4.615 3.960 0.003 0.000 0.295 32 G HA3 0.654 4.615 3.960 0.003 0.000 0.295 32 G C -1.820 172.749 174.900 -0.551 0.000 1.398 32 G CA -0.352 44.582 45.100 -0.276 0.000 0.920 32 G HN 0.266 nan 8.290 nan 0.000 0.492 33 F N 0.432 120.293 119.950 -0.148 0.000 2.482 33 F HA 0.504 5.033 4.527 0.003 0.000 0.331 33 F C 0.519 176.273 175.800 -0.076 0.000 1.115 33 F CA -0.615 57.283 58.000 -0.169 0.000 0.955 33 F CB 2.941 41.747 39.000 -0.324 0.000 1.136 33 F HN 0.209 nan 8.300 nan 0.000 0.452 34 T N 5.056 119.674 114.554 0.107 0.000 2.853 34 T HA 0.314 4.665 4.350 0.003 0.000 0.317 34 T C -0.611 174.108 174.700 0.031 0.000 1.059 34 T CA -0.371 61.752 62.100 0.038 0.000 0.954 34 T CB 0.297 69.154 68.868 -0.019 0.000 0.994 34 T HN 0.308 nan 8.240 nan 0.000 0.479 35 L N 3.910 125.186 121.223 0.089 0.000 2.313 35 L HA 0.311 4.653 4.340 0.003 0.000 0.282 35 L C 1.174 178.139 176.870 0.158 0.000 1.092 35 L CA 0.544 55.480 54.840 0.159 0.000 0.831 35 L CB 0.757 42.920 42.059 0.174 0.000 1.159 35 L HN 0.606 nan 8.230 nan 0.000 0.442 36 Q N 1.729 121.543 119.800 0.023 0.000 2.390 36 Q HA 0.159 4.500 4.340 0.003 0.000 0.216 36 Q C -0.523 175.278 176.000 -0.333 0.000 0.916 36 Q CA 0.440 56.152 55.803 -0.151 0.000 0.911 36 Q CB 0.790 29.377 28.738 -0.251 0.000 1.035 36 Q HN 0.725 nan 8.270 nan 0.000 0.541 37 D N -0.992 119.300 120.400 -0.180 0.000 2.787 37 D HA 0.264 4.906 4.640 0.003 0.000 0.215 37 D C -1.603 174.741 176.300 0.074 0.000 1.246 37 D CA -0.354 53.502 54.000 -0.240 0.000 0.798 37 D CB 1.402 42.103 40.800 -0.165 0.000 1.649 37 D HN -0.041 nan 8.370 nan 0.000 0.507 38 I N 3.873 124.567 120.570 0.207 0.000 2.291 38 I HA 0.146 4.318 4.170 0.003 0.000 0.292 38 I C 1.404 177.629 176.117 0.180 0.000 1.064 38 I CA -0.409 60.951 61.300 0.100 0.000 1.269 38 I CB 1.382 39.317 38.000 -0.109 0.000 1.418 38 I HN 0.285 nan 8.210 nan 0.000 0.485 39 V N 4.916 124.893 119.914 0.105 0.000 2.446 39 V HA 0.015 4.136 4.120 0.003 0.000 0.244 39 V C 0.733 176.942 176.094 0.190 0.000 1.039 39 V CA 1.048 63.427 62.300 0.131 0.000 1.045 39 V CB -0.404 31.453 31.823 0.056 0.000 0.681 39 V HN 0.709 nan 8.190 nan 0.000 0.459 40 K N -0.394 120.066 120.400 0.101 0.000 2.525 40 K HA 0.600 4.922 4.320 0.003 0.000 0.254 40 K C -2.002 174.583 176.600 -0.025 0.000 0.934 40 K CA -0.403 55.941 56.287 0.095 0.000 0.802 40 K CB 2.757 35.294 32.500 0.062 0.000 1.295 40 K HN -0.073 nan 8.250 nan 0.000 0.433 41 V N 2.698 122.621 119.914 0.015 0.000 2.555 41 V HA 0.379 4.501 4.120 0.003 0.000 0.302 41 V C -1.214 174.894 176.094 0.024 0.000 1.038 41 V CA -0.567 61.717 62.300 -0.027 0.000 0.887 41 V CB 1.862 33.662 31.823 -0.038 0.000 0.991 41 V HN 0.824 nan 8.190 nan 0.000 0.434 42 D N 2.297 122.690 120.400 -0.011 0.000 2.440 42 D HA 0.209 4.851 4.640 0.003 0.000 0.252 42 D C 0.919 177.211 176.300 -0.014 0.000 1.180 42 D CA -0.084 53.915 54.000 -0.002 0.000 0.894 42 D CB 1.906 42.699 40.800 -0.013 0.000 1.111 42 D HN 0.532 nan 8.370 nan 0.000 0.544 43 S N 1.325 117.027 115.700 0.003 0.000 2.561 43 S HA -0.117 4.354 4.470 0.003 0.000 0.225 43 S C 1.654 176.249 174.600 -0.008 0.000 0.977 43 S CA 0.828 59.025 58.200 -0.004 0.000 0.926 43 S CB -0.112 63.093 63.200 0.008 0.000 0.769 43 S HN 0.332 nan 8.310 nan 0.000 0.533 44 S N 1.512 117.209 115.700 -0.006 0.000 2.470 44 S HA -0.022 4.449 4.470 0.003 0.000 0.225 44 S C 1.680 176.272 174.600 -0.013 0.000 1.006 44 S CA 0.780 58.976 58.200 -0.007 0.000 0.934 44 S CB -0.752 62.447 63.200 -0.002 0.000 0.778 44 S HN 0.732 nan 8.310 nan 0.000 0.517 45 T N -2.136 112.406 114.554 -0.020 0.000 3.003 45 T HA 0.282 4.634 4.350 0.003 0.000 0.261 45 T C 0.116 174.790 174.700 -0.042 0.000 1.003 45 T CA -0.192 61.892 62.100 -0.027 0.000 0.917 45 T CB -0.443 68.410 68.868 -0.026 0.000 1.084 45 T HN 0.226 nan 8.240 nan 0.000 0.522 46 N N 2.264 120.934 118.700 -0.050 0.000 2.714 46 N HA -0.132 4.609 4.740 0.003 0.000 0.253 46 N C -0.946 174.487 175.510 -0.129 0.000 1.024 46 N CA 0.807 53.811 53.050 -0.077 0.000 0.726 46 N CB -1.313 37.138 38.487 -0.060 0.000 0.908 46 N HN 0.754 nan 8.380 nan 0.000 0.542 47 E N -0.643 119.475 120.200 -0.136 0.000 2.199 47 E HA 0.653 5.005 4.350 0.003 0.000 0.269 47 E C -0.464 176.000 176.600 -0.227 0.000 0.899 47 E CA -0.872 55.411 56.400 -0.194 0.000 0.772 47 E CB 2.232 31.869 29.700 -0.105 0.000 1.155 47 E HN -0.040 nan 8.360 nan 0.000 0.408 48 V N 2.348 122.027 119.914 -0.392 0.000 2.769 48 V HA 0.318 4.440 4.120 0.003 0.000 0.312 48 V C -1.058 174.977 176.094 -0.099 0.000 1.061 48 V CA -0.909 61.218 62.300 -0.288 0.000 0.931 48 V CB 2.203 33.805 31.823 -0.369 0.000 1.010 48 V HN 0.640 nan 8.190 nan 0.000 0.433 49 D N 3.863 124.258 120.400 -0.007 0.000 2.408 49 D HA 0.656 5.297 4.640 0.003 0.000 0.243 49 D C -0.692 175.664 176.300 0.094 0.000 1.075 49 D CA -0.059 53.988 54.000 0.079 0.000 0.832 49 D CB 1.743 42.566 40.800 0.039 0.000 1.162 49 D HN 0.288 nan 8.370 nan 0.000 0.515 50 L N 0.997 122.325 121.223 0.174 0.000 2.342 50 L HA 0.691 5.033 4.340 0.003 0.000 0.271 50 L C -0.452 176.472 176.870 0.090 0.000 1.008 50 L CA -1.269 53.673 54.840 0.170 0.000 0.818 50 L CB 1.994 44.228 42.059 0.292 0.000 1.296 50 L HN -0.028 nan 8.230 nan 0.000 0.427 51 V N 2.233 122.176 119.914 0.048 0.000 2.448 51 V HA 0.541 4.663 4.120 0.003 0.000 0.295 51 V C -1.044 175.056 176.094 0.011 0.000 1.025 51 V CA -0.557 61.696 62.300 -0.078 0.000 0.859 51 V CB 1.321 33.098 31.823 -0.078 0.000 0.988 51 V HN 0.676 nan 8.190 nan 0.000 0.431 52 Y N 3.252 123.578 120.300 0.043 0.000 2.597 52 Y HA 0.786 5.338 4.550 0.003 0.000 0.340 52 Y C -1.737 174.263 175.900 0.167 0.000 1.097 52 Y CA -1.939 56.181 58.100 0.032 0.000 1.037 52 Y CB 1.107 39.637 38.460 0.117 0.000 1.305 52 Y HN 0.435 nan 8.280 nan 0.000 0.463 53 Y N 0.906 121.330 120.300 0.206 0.000 2.320 53 Y HA 0.424 4.976 4.550 0.003 0.000 0.334 53 Y C 0.126 176.073 175.900 0.078 0.000 1.055 53 Y CA -1.810 56.338 58.100 0.080 0.000 1.143 53 Y CB 1.362 39.815 38.460 -0.012 0.000 1.193 53 Y HN 0.744 nan 8.280 nan 0.000 0.477 54 E N 3.320 123.583 120.200 0.105 0.000 2.073 54 E HA 0.219 4.570 4.350 0.003 0.000 0.269 54 E C -1.104 175.318 176.600 -0.297 0.000 0.917 54 E CA -0.594 55.640 56.400 -0.278 0.000 0.757 54 E CB 0.561 30.121 29.700 -0.234 0.000 1.111 54 E HN 0.671 nan 8.360 nan 0.000 0.410 55 Q N 3.126 122.739 119.800 -0.312 0.000 2.293 55 Q HA 0.132 4.474 4.340 0.003 0.000 0.263 55 Q C -0.631 175.269 176.000 -0.168 0.000 1.002 55 Q CA 0.325 56.010 55.803 -0.196 0.000 0.910 55 Q CB 1.171 29.823 28.738 -0.143 0.000 1.185 55 Q HN 0.438 nan 8.270 nan 0.000 0.401 56 Q N 2.736 122.519 119.800 -0.028 0.000 2.337 56 Q HA 0.558 4.900 4.340 0.003 0.000 0.270 56 Q C -0.875 175.263 176.000 0.230 0.000 1.043 56 Q CA -0.598 55.301 55.803 0.160 0.000 0.794 56 Q CB 2.355 31.304 28.738 0.352 0.000 1.281 56 Q HN 0.395 nan 8.270 nan 0.000 0.446 57 R N 1.934 122.585 120.500 0.251 0.000 2.574 57 R HA 0.629 4.971 4.340 0.003 0.000 0.288 57 R C -1.402 175.101 176.300 0.339 0.000 1.004 57 R CA -0.664 55.514 56.100 0.131 0.000 0.895 57 R CB 1.661 31.963 30.300 0.002 0.000 1.191 57 R HN 0.732 nan 8.270 nan 0.000 0.444 58 W N 0.981 122.304 121.300 0.039 0.000 3.018 58 W HA 0.613 5.275 4.660 0.004 0.000 0.352 58 W C -1.717 174.803 176.519 0.002 0.000 1.230 58 W CA -1.079 56.293 57.345 0.044 0.000 1.162 58 W CB 1.232 30.769 29.460 0.128 0.000 1.483 58 W HN 0.224 nan 8.180 nan 0.000 0.584 59 K N 1.949 122.427 120.400 0.130 0.000 2.513 59 K HA 0.570 4.892 4.320 0.003 0.000 0.251 59 K C -2.019 174.590 176.600 0.014 0.000 0.939 59 K CA -0.613 55.656 56.287 -0.031 0.000 0.793 59 K CB 1.692 34.161 32.500 -0.053 0.000 1.241 59 K HN 0.782 nan 8.250 nan 0.000 0.431 60 L N 3.933 125.123 121.223 -0.055 0.000 2.362 60 L HA 0.318 4.659 4.340 0.003 0.000 0.275 60 L C 0.691 177.505 176.870 -0.094 0.000 0.998 60 L CA -0.850 53.913 54.840 -0.129 0.000 0.820 60 L CB 1.776 43.704 42.059 -0.218 0.000 1.270 60 L HN 0.685 nan 8.230 nan 0.000 0.415 61 N N 0.203 118.854 118.700 -0.081 0.000 2.223 61 N HA -0.159 4.583 4.740 0.003 0.000 0.185 61 N C 1.727 177.234 175.510 -0.006 0.000 1.016 61 N CA 1.362 54.389 53.050 -0.037 0.000 0.863 61 N CB 0.002 38.478 38.487 -0.019 0.000 0.983 61 N HN 0.669 nan 8.380 nan 0.000 0.429 62 S N -0.271 115.418 115.700 -0.018 0.000 2.537 62 S HA -0.006 4.466 4.470 0.003 0.000 0.240 62 S C 1.354 176.004 174.600 0.083 0.000 0.981 62 S CA 0.628 58.852 58.200 0.039 0.000 0.948 62 S CB -0.290 62.941 63.200 0.052 0.000 0.759 62 S HN 0.273 nan 8.310 nan 0.000 0.531 63 L N -0.169 121.101 121.223 0.079 0.000 2.728 63 L HA 0.419 4.761 4.340 0.003 0.000 0.238 63 L C 0.508 177.533 176.870 0.258 0.000 1.143 63 L CA -0.190 54.755 54.840 0.176 0.000 0.937 63 L CB -0.102 42.048 42.059 0.152 0.000 1.225 63 L HN 0.259 nan 8.230 nan 0.000 0.507 64 M N 0.304 119.986 119.600 0.136 0.000 2.242 64 M HA 0.229 4.710 4.480 0.003 0.000 0.344 64 M C -0.666 175.791 176.300 0.262 0.000 1.140 64 M CA 0.254 55.590 55.300 0.060 0.000 1.160 64 M CB 0.819 33.414 32.600 -0.007 0.000 1.491 64 M HN 0.140 nan 8.290 nan 0.000 0.459 65 W N 0.747 122.082 121.300 0.058 0.000 3.025 65 W HA 0.511 5.172 4.660 0.003 0.000 0.343 65 W C -1.859 174.738 176.519 0.130 0.000 1.246 65 W CA -0.993 56.393 57.345 0.068 0.000 1.178 65 W CB 0.467 29.879 29.460 -0.080 0.000 1.463 65 W HN 0.377 nan 8.180 nan 0.000 0.578 66 D N 1.980 122.591 120.400 0.352 0.000 2.359 66 D HA 0.332 4.974 4.640 0.003 0.000 0.230 66 D C -1.528 174.984 176.300 0.353 0.000 1.118 66 D CA -2.452 51.658 54.000 0.184 0.000 0.844 66 D CB 1.988 42.883 40.800 0.158 0.000 1.059 66 D HN 0.052 nan 8.370 nan 0.000 0.493 67 P HA -0.117 nan 4.420 nan 0.000 0.218 67 P C 0.929 178.336 177.300 0.179 0.000 1.146 67 P CA 0.743 63.973 63.100 0.218 0.000 0.813 67 P CB 0.377 32.024 31.700 -0.088 0.000 0.778 68 N N -0.408 118.341 118.700 0.081 0.000 2.223 68 N HA -0.129 4.613 4.740 0.003 0.000 0.185 68 N C 1.381 176.896 175.510 0.008 0.000 1.016 68 N CA 0.996 54.066 53.050 0.034 0.000 0.863 68 N CB -0.478 38.010 38.487 0.002 0.000 0.983 68 N HN 0.339 nan 8.380 nan 0.000 0.429 69 E N -1.187 119.021 120.200 0.014 0.000 2.482 69 E HA -0.075 4.277 4.350 0.003 0.000 0.196 69 E C -0.142 176.160 176.600 -0.495 0.000 1.047 69 E CA 0.516 56.780 56.400 -0.226 0.000 0.869 69 E CB 0.127 29.668 29.700 -0.266 0.000 0.836 69 E HN 0.478 nan 8.360 nan 0.000 0.520 70 Y N -0.391 119.936 120.300 0.044 0.000 2.658 70 Y HA 0.293 4.844 4.550 0.003 0.000 0.273 70 Y C 0.818 176.718 175.900 0.001 0.000 0.992 70 Y CA -0.275 57.818 58.100 -0.012 0.000 1.105 70 Y CB 1.273 39.685 38.460 -0.080 0.000 1.188 70 Y HN 0.016 nan 8.280 nan 0.000 0.616 71 G N 1.230 110.073 108.800 0.072 0.000 2.221 71 G HA2 -0.369 3.593 3.960 0.003 0.000 0.265 71 G HA3 -0.369 3.593 3.960 0.003 0.000 0.265 71 G C 0.451 175.397 174.900 0.077 0.000 1.041 71 G CA 0.472 45.603 45.100 0.051 0.000 0.807 71 G HN 0.559 nan 8.290 nan 0.000 0.502 72 N N -1.845 116.915 118.700 0.099 0.000 2.714 72 N HA -0.188 4.554 4.740 0.003 0.000 0.250 72 N C 0.669 176.266 175.510 0.146 0.000 1.117 72 N CA 1.509 54.618 53.050 0.098 0.000 0.719 72 N CB -1.068 37.447 38.487 0.048 0.000 1.081 72 N HN 0.792 nan 8.380 nan 0.000 0.557 73 I N 1.086 121.789 120.570 0.221 0.000 2.587 73 I HA -0.063 4.109 4.170 0.003 0.000 0.284 73 I C 1.868 178.270 176.117 0.475 0.000 1.134 73 I CA 0.623 62.095 61.300 0.286 0.000 1.410 73 I CB 0.651 38.774 38.000 0.204 0.000 1.392 73 I HN 0.162 nan 8.210 nan 0.000 0.545 74 T N 0.449 115.223 114.554 0.366 0.000 3.014 74 T HA 0.210 4.561 4.350 0.003 0.000 0.250 74 T C -0.115 174.863 174.700 0.463 0.000 1.060 74 T CA -0.079 62.232 62.100 0.351 0.000 1.040 74 T CB -0.254 68.737 68.868 0.205 0.000 0.971 74 T HN 0.758 nan 8.240 nan 0.000 0.497 75 D N 0.279 120.990 120.400 0.517 0.000 2.683 75 D HA 0.528 5.170 4.640 0.003 0.000 0.246 75 D C -0.957 175.581 176.300 0.397 0.000 1.238 75 D CA -1.139 53.105 54.000 0.406 0.000 0.759 75 D CB 0.738 41.628 40.800 0.150 0.000 1.349 75 D HN 0.279 nan 8.370 nan 0.000 0.426 76 F N -2.148 117.896 119.950 0.157 0.000 2.741 76 F HA 0.789 5.317 4.527 0.003 0.000 0.313 76 F C -1.481 174.348 175.800 0.048 0.000 1.153 76 F CA -1.329 56.704 58.000 0.054 0.000 0.931 76 F CB 1.407 40.383 39.000 -0.041 0.000 1.335 76 F HN 0.278 nan 8.300 nan 0.000 0.460 77 R N 0.607 121.227 120.500 0.199 0.000 2.514 77 R HA 0.771 5.112 4.340 0.003 0.000 0.301 77 R C -1.070 175.365 176.300 0.225 0.000 0.962 77 R CA -0.727 55.431 56.100 0.096 0.000 0.882 77 R CB 1.982 32.326 30.300 0.073 0.000 1.143 77 R HN 0.894 nan 8.270 nan 0.000 0.452 78 T N 0.197 114.831 114.554 0.132 0.000 2.932 78 T HA 0.208 4.559 4.350 0.003 0.000 0.318 78 T C -0.881 173.846 174.700 0.046 0.000 1.265 78 T CA -0.557 61.644 62.100 0.168 0.000 1.036 78 T CB 1.423 70.516 68.868 0.376 0.000 1.209 78 T HN 0.517 nan 8.240 nan 0.000 0.484 79 S N 2.058 117.769 115.700 0.020 0.000 2.642 79 S HA 0.170 4.642 4.470 0.003 0.000 0.308 79 S C 1.644 176.177 174.600 -0.112 0.000 1.255 79 S CA 0.382 58.560 58.200 -0.037 0.000 1.057 79 S CB 0.013 63.188 63.200 -0.043 0.000 0.785 79 S HN 0.909 nan 8.310 nan 0.000 0.500 80 A N 4.734 127.457 122.820 -0.163 0.000 2.178 80 A HA 0.152 4.473 4.320 0.003 0.000 0.218 80 A C 2.219 179.659 177.584 -0.241 0.000 1.157 80 A CA 1.465 53.309 52.037 -0.321 0.000 0.689 80 A CB -0.882 17.721 19.000 -0.661 0.000 0.787 80 A HN 1.217 nan 8.150 nan 0.000 0.465 81 A N -0.254 122.467 122.820 -0.166 0.000 2.119 81 A HA -0.039 4.283 4.320 0.003 0.000 0.217 81 A C 1.393 178.874 177.584 -0.171 0.000 1.153 81 A CA 1.291 53.246 52.037 -0.137 0.000 0.692 81 A CB -0.240 18.703 19.000 -0.094 0.000 0.799 81 A HN 0.425 nan 8.150 nan 0.000 0.458 82 D N -0.104 120.142 120.400 -0.257 0.000 2.347 82 D HA 0.109 4.750 4.640 0.003 0.000 0.215 82 D C 0.758 176.765 176.300 -0.488 0.000 0.976 82 D CA 0.700 54.406 54.000 -0.491 0.000 0.884 82 D CB 0.018 40.337 40.800 -0.801 0.000 0.915 82 D HN 0.724 nan 8.370 nan 0.000 0.526 83 I N -4.436 116.010 120.570 -0.207 0.000 2.934 83 I HA 0.481 4.653 4.170 0.003 0.000 0.306 83 I C -0.604 175.593 176.117 0.134 0.000 1.110 83 I CA -1.507 59.805 61.300 0.020 0.000 1.019 83 I CB 1.740 39.802 38.000 0.103 0.000 1.227 83 I HN -0.269 nan 8.210 nan 0.000 0.434 84 W N 4.154 125.536 121.300 0.136 0.000 2.181 84 W HA 0.514 5.176 4.660 0.002 0.000 0.335 84 W C -0.286 176.291 176.519 0.097 0.000 1.310 84 W CA 0.822 58.255 57.345 0.146 0.000 1.226 84 W CB 0.872 30.529 29.460 0.329 0.000 1.155 84 W HN 0.789 nan 8.180 nan 0.000 0.565 85 T N 4.611 118.502 114.554 -1.104 0.000 2.909 85 T HA 0.538 4.890 4.350 0.003 0.000 0.299 85 T C -2.634 170.889 174.700 -1.962 0.000 1.073 85 T CA -2.085 59.234 62.100 -1.302 0.000 0.999 85 T CB 1.711 70.224 68.868 -0.591 0.000 1.098 85 T HN 0.326 nan 8.240 nan 0.000 0.477 86 P HA 0.221 nan 4.420 nan 0.000 0.272 86 P C -0.349 176.724 177.300 -0.378 0.000 1.230 86 P CA -0.144 62.390 63.100 -0.943 0.000 0.788 86 P CB 0.506 31.891 31.700 -0.526 0.000 0.949 87 D N 1.533 121.890 120.400 -0.072 0.000 3.134 87 D HA 0.074 4.716 4.640 0.003 0.000 0.248 87 D C 0.146 176.516 176.300 0.116 0.000 1.273 87 D CA -0.323 53.708 54.000 0.052 0.000 0.904 87 D CB -0.606 40.301 40.800 0.179 0.000 1.089 87 D HN 0.060 nan 8.370 nan 0.000 0.478 88 I N 1.304 121.913 120.570 0.066 0.000 2.517 88 I HA 0.134 4.306 4.170 0.003 0.000 0.285 88 I C 0.455 176.652 176.117 0.133 0.000 1.106 88 I CA 0.171 61.537 61.300 0.110 0.000 1.402 88 I CB 0.173 38.227 38.000 0.090 0.000 1.399 88 I HN 0.006 nan 8.210 nan 0.000 0.535 89 T N 4.909 119.517 114.554 0.091 0.000 2.916 89 T HA 0.596 4.947 4.350 0.003 0.000 0.298 89 T C 0.027 174.593 174.700 -0.223 0.000 1.031 89 T CA -0.646 61.461 62.100 0.013 0.000 0.993 89 T CB 1.977 70.873 68.868 0.047 0.000 1.045 89 T HN 0.681 nan 8.240 nan 0.000 0.454 90 A N 1.637 124.298 122.820 -0.267 0.000 2.492 90 A HA 0.387 4.709 4.320 0.003 0.000 0.254 90 A C 0.070 177.478 177.584 -0.292 0.000 1.091 90 A CA 0.034 51.655 52.037 -0.695 0.000 0.768 90 A CB -0.200 18.486 19.000 -0.524 0.000 1.028 90 A HN 0.918 nan 8.150 nan 0.000 0.498 91 Y N 1.420 121.621 120.300 -0.165 0.000 2.511 91 Y HA 0.059 4.611 4.550 0.003 0.000 0.279 91 Y C 1.663 177.588 175.900 0.043 0.000 1.157 91 Y CA 0.830 58.962 58.100 0.055 0.000 1.300 91 Y CB 0.265 38.761 38.460 0.061 0.000 1.052 91 Y HN 0.688 nan 8.280 nan 0.000 0.529 92 S N -1.615 114.153 115.700 0.113 0.000 2.809 92 S HA 0.226 4.698 4.470 0.003 0.000 0.248 92 S C 0.257 174.938 174.600 0.134 0.000 1.071 92 S CA -0.517 57.760 58.200 0.128 0.000 1.059 92 S CB -0.499 62.788 63.200 0.144 0.000 0.923 92 S HN 0.155 nan 8.310 nan 0.000 0.516 93 S N 1.455 117.207 115.700 0.086 0.000 2.593 93 S HA 0.386 4.858 4.470 0.003 0.000 0.269 93 S C 1.001 175.644 174.600 0.072 0.000 1.334 93 S CA 0.363 58.621 58.200 0.098 0.000 1.015 93 S CB 0.956 64.185 63.200 0.048 0.000 0.912 93 S HN 0.595 nan 8.310 nan 0.000 0.541 94 T N -1.290 113.303 114.554 0.065 0.000 3.003 94 T HA 0.407 4.759 4.350 0.003 0.000 0.261 94 T C 0.371 175.083 174.700 0.019 0.000 1.003 94 T CA -0.565 61.554 62.100 0.032 0.000 0.917 94 T CB 0.004 68.882 68.868 0.015 0.000 1.084 94 T HN 0.560 nan 8.240 nan 0.000 0.522 95 R N 1.146 121.661 120.500 0.024 0.000 2.774 95 R HA 0.530 4.872 4.340 0.003 0.000 0.272 95 R C -3.283 173.021 176.300 0.008 0.000 1.000 95 R CA -2.242 53.865 56.100 0.012 0.000 0.906 95 R CB 0.242 30.551 30.300 0.015 0.000 1.227 95 R HN 0.022 nan 8.270 nan 0.000 0.468 96 P HA 0.006 nan 4.420 nan 0.000 0.261 96 P C -0.097 177.206 177.300 0.004 0.000 1.183 96 P CA -0.074 63.019 63.100 -0.012 0.000 0.761 96 P CB 0.294 31.982 31.700 -0.019 0.000 0.785 97 V N 4.573 124.495 119.914 0.013 0.000 2.694 97 V HA -0.101 4.021 4.120 0.003 0.000 0.306 97 V C 0.842 176.936 176.094 0.001 0.000 1.054 97 V CA 0.606 62.921 62.300 0.026 0.000 1.161 97 V CB -0.214 31.643 31.823 0.058 0.000 0.916 97 V HN 0.523 nan 8.190 nan 0.000 0.490 98 Q N 2.855 122.646 119.800 -0.015 0.000 2.293 98 Q HA 0.506 4.848 4.340 0.003 0.000 0.261 98 Q C -0.920 175.053 176.000 -0.045 0.000 0.960 98 Q CA -0.656 55.131 55.803 -0.026 0.000 0.882 98 Q CB 2.251 30.974 28.738 -0.026 0.000 1.275 98 Q HN 0.587 nan 8.270 nan 0.000 0.445 99 V N 4.718 124.612 119.914 -0.033 0.000 2.432 99 V HA 0.116 4.238 4.120 0.003 0.000 0.275 99 V C 0.664 176.731 176.094 -0.045 0.000 1.043 99 V CA 0.135 62.411 62.300 -0.040 0.000 0.925 99 V CB 0.924 32.739 31.823 -0.014 0.000 0.985 99 V HN 0.784 nan 8.190 nan 0.000 0.466 100 L N 3.838 125.024 121.223 -0.062 0.000 2.731 100 L HA 0.245 4.587 4.340 0.003 0.000 0.240 100 L C 0.844 177.675 176.870 -0.064 0.000 1.120 100 L CA 0.173 54.979 54.840 -0.056 0.000 0.913 100 L CB 0.477 42.505 42.059 -0.052 0.000 1.213 100 L HN 0.752 nan 8.230 nan 0.000 0.515 101 S N -1.336 114.315 115.700 -0.080 0.000 2.638 101 S HA 0.691 5.162 4.470 0.003 0.000 0.302 101 S C -2.733 171.840 174.600 -0.045 0.000 1.096 101 S CA -1.505 56.639 58.200 -0.094 0.000 0.953 101 S CB 1.357 64.451 63.200 -0.176 0.000 1.107 101 S HN -0.220 nan 8.310 nan 0.000 0.503 102 P HA 0.163 nan 4.420 nan 0.000 0.266 102 P C -0.803 176.534 177.300 0.062 0.000 1.195 102 P CA -0.026 63.079 63.100 0.007 0.000 0.768 102 P CB 0.199 31.899 31.700 0.000 0.000 0.838 103 Q N 2.908 122.769 119.800 0.101 0.000 2.681 103 Q HA 0.351 4.693 4.340 0.003 0.000 0.222 103 Q C -0.225 175.880 176.000 0.176 0.000 1.258 103 Q CA 0.257 56.195 55.803 0.225 0.000 1.014 103 Q CB -0.088 28.740 28.738 0.150 0.000 1.384 103 Q HN 0.487 nan 8.270 nan 0.000 0.570 104 I N 0.524 121.243 120.570 0.248 0.000 2.569 104 I HA 0.612 4.784 4.170 0.003 0.000 0.290 104 I C -0.525 175.708 176.117 0.193 0.000 1.088 104 I CA -0.998 60.377 61.300 0.125 0.000 1.047 104 I CB 2.154 40.197 38.000 0.071 0.000 1.237 104 I HN 0.266 nan 8.210 nan 0.000 0.421 105 A N 5.437 128.291 122.820 0.057 0.000 2.322 105 A HA 0.885 5.207 4.320 0.003 0.000 0.327 105 A C -0.950 176.596 177.584 -0.064 0.000 1.134 105 A CA -0.586 51.472 52.037 0.034 0.000 0.831 105 A CB 1.692 20.625 19.000 -0.112 0.000 1.288 105 A HN 0.402 nan 8.150 nan 0.000 0.472 106 V N 1.254 121.099 119.914 -0.114 0.000 2.398 106 V HA 0.480 4.602 4.120 0.003 0.000 0.286 106 V C -0.477 175.446 176.094 -0.286 0.000 1.026 106 V CA -0.379 61.814 62.300 -0.179 0.000 0.868 106 V CB 1.352 33.107 31.823 -0.114 0.000 0.982 106 V HN 0.625 nan 8.190 nan 0.000 0.443 107 V N 3.865 123.520 119.914 -0.431 0.000 2.495 107 V HA 0.561 4.683 4.120 0.003 0.000 0.298 107 V C 0.213 176.190 176.094 -0.195 0.000 1.031 107 V CA -0.327 61.726 62.300 -0.412 0.000 0.871 107 V CB 2.088 33.525 31.823 -0.643 0.000 0.988 107 V HN 0.909 nan 8.190 nan 0.000 0.432 108 T N 1.879 116.343 114.554 -0.150 0.000 2.940 108 T HA 0.324 4.676 4.350 0.003 0.000 0.288 108 T C 0.993 175.343 174.700 -0.583 0.000 1.033 108 T CA -0.101 61.872 62.100 -0.212 0.000 1.033 108 T CB 1.226 69.926 68.868 -0.280 0.000 1.079 108 T HN 1.012 nan 8.240 nan 0.000 0.496 109 H N 0.512 119.032 119.070 -0.916 0.000 2.491 109 H HA -0.022 4.535 4.556 0.003 0.000 0.290 109 H C 1.456 176.221 175.328 -0.939 0.000 1.050 109 H CA 1.620 56.563 56.048 -1.842 0.000 1.309 109 H CB -0.107 28.740 29.762 -1.525 0.000 1.392 109 H HN 0.532 nan 8.280 nan 0.000 0.554 110 D N 0.073 119.870 120.400 -1.006 0.000 2.363 110 D HA 0.030 4.672 4.640 0.003 0.000 0.226 110 D C 1.657 177.759 176.300 -0.330 0.000 1.020 110 D CA 0.713 54.389 54.000 -0.541 0.000 0.892 110 D CB -0.532 39.964 40.800 -0.507 0.000 0.900 110 D HN 0.680 nan 8.370 nan 0.000 0.531 111 G N -0.366 108.241 108.800 -0.322 0.000 2.175 111 G HA2 -0.258 3.704 3.960 0.003 0.000 0.244 111 G HA3 -0.258 3.704 3.960 0.003 0.000 0.244 111 G C 0.244 175.025 174.900 -0.200 0.000 0.982 111 G CA 0.172 45.169 45.100 -0.170 0.000 0.641 111 G HN 0.431 nan 8.290 nan 0.000 0.527 112 S N -0.396 115.147 115.700 -0.262 0.000 2.562 112 S HA 0.538 5.009 4.470 0.003 0.000 0.281 112 S C 0.347 174.725 174.600 -0.370 0.000 1.333 112 S CA 0.045 58.073 58.200 -0.288 0.000 1.052 112 S CB 2.271 65.318 63.200 -0.255 0.000 0.884 112 S HN 0.871 nan 8.310 nan 0.000 0.506 113 V N 3.501 123.069 119.914 -0.578 0.000 2.656 113 V HA 0.524 4.645 4.120 0.003 0.000 0.307 113 V C -0.734 174.918 176.094 -0.737 0.000 1.051 113 V CA -0.684 61.152 62.300 -0.772 0.000 0.893 113 V CB 1.609 32.676 31.823 -1.260 0.000 0.999 113 V HN 0.809 nan 8.190 nan 0.000 0.426 114 M N 5.933 125.260 119.600 -0.456 0.000 2.106 114 M HA 0.556 5.038 4.480 0.003 0.000 0.288 114 M C -1.246 175.016 176.300 -0.062 0.000 0.941 114 M CA 0.041 55.199 55.300 -0.237 0.000 0.934 114 M CB 1.848 34.353 32.600 -0.158 0.000 1.551 114 M HN 0.561 nan 8.290 nan 0.000 0.437 115 F N 5.027 124.887 119.950 -0.150 0.000 2.507 115 F HA 0.750 5.279 4.527 0.003 0.000 0.325 115 F C -1.154 174.635 175.800 -0.018 0.000 1.116 115 F CA -1.596 56.384 58.000 -0.033 0.000 0.930 115 F CB 1.173 40.257 39.000 0.140 0.000 1.146 115 F HN 0.524 nan 8.300 nan 0.000 0.447 116 I N 7.919 128.226 120.570 -0.437 0.000 2.782 116 I HA 0.228 4.400 4.170 0.003 0.000 0.279 116 I C -2.568 173.207 176.117 -0.570 0.000 1.247 116 I CA -1.615 59.427 61.300 -0.431 0.000 1.062 116 I CB 0.963 38.817 38.000 -0.244 0.000 1.421 116 I HN 0.308 nan 8.210 nan 0.000 0.558 117 P HA 0.204 nan 4.420 nan 0.000 0.276 117 P C -0.080 177.073 177.300 -0.245 0.000 1.243 117 P CA 0.013 62.806 63.100 -0.513 0.000 0.768 117 P CB 1.365 32.753 31.700 -0.520 0.000 0.856 118 A N 4.468 127.161 122.820 -0.213 0.000 2.409 118 A HA 0.316 4.638 4.320 0.003 0.000 0.262 118 A C 0.113 177.618 177.584 -0.131 0.000 1.113 118 A CA -0.074 51.919 52.037 -0.074 0.000 0.790 118 A CB 0.078 19.040 19.000 -0.064 0.000 1.046 118 A HN 0.600 nan 8.150 nan 0.000 0.496 119 Q N 0.568 120.216 119.800 -0.252 0.000 2.331 119 Q HA 0.418 4.760 4.340 0.003 0.000 0.272 119 Q C -0.777 174.948 176.000 -0.458 0.000 1.062 119 Q CA -0.661 54.931 55.803 -0.351 0.000 0.806 119 Q CB 2.897 31.384 28.738 -0.419 0.000 1.312 119 Q HN 0.812 nan 8.270 nan 0.000 0.431 120 R N 2.251 122.610 120.500 -0.235 0.000 2.294 120 R HA 0.551 4.893 4.340 0.003 0.000 0.319 120 R C -1.592 174.673 176.300 -0.058 0.000 0.984 120 R CA -0.521 55.486 56.100 -0.155 0.000 0.861 120 R CB 0.685 30.942 30.300 -0.072 0.000 1.104 120 R HN 0.486 nan 8.270 nan 0.000 0.451 121 L N 3.082 124.325 121.223 0.034 0.000 2.376 121 L HA 0.440 4.781 4.340 0.003 0.000 0.275 121 L C -1.209 175.798 176.870 0.228 0.000 0.987 121 L CA 0.014 54.959 54.840 0.175 0.000 0.828 121 L CB 2.338 44.612 42.059 0.359 0.000 1.249 121 L HN 0.584 nan 8.230 nan 0.000 0.409 122 S N 5.464 121.270 115.700 0.177 0.000 2.457 122 S HA 0.738 5.210 4.470 0.003 0.000 0.289 122 S C -0.696 174.044 174.600 0.235 0.000 1.163 122 S CA -0.321 57.975 58.200 0.160 0.000 1.078 122 S CB 0.317 63.553 63.200 0.060 0.000 0.987 122 S HN 0.501 nan 8.310 nan 0.000 0.482 123 F N 0.061 120.016 119.950 0.008 0.000 2.664 123 F HA 0.681 5.210 4.527 0.003 0.000 0.317 123 F C -0.856 174.944 175.800 0.000 0.000 1.108 123 F CA -1.672 56.326 58.000 -0.004 0.000 0.957 123 F CB 1.000 39.988 39.000 -0.020 0.000 1.365 123 F HN 0.257 nan 8.300 nan 0.000 0.475 124 M N 2.995 122.542 119.600 -0.088 0.000 2.251 124 M HA 0.349 4.831 4.480 0.003 0.000 0.346 124 M C -0.865 175.265 176.300 -0.284 0.000 1.499 124 M CA 0.048 55.257 55.300 -0.151 0.000 1.128 124 M CB 0.457 33.060 32.600 0.005 0.000 1.809 124 M HN 0.704 nan 8.290 nan 0.000 0.464 125 c N 3.994 122.392 118.600 -0.336 0.000 2.924 125 c HA 0.266 4.837 4.570 0.003 0.000 0.400 125 c C -1.133 172.870 174.090 -0.144 0.000 1.032 125 c CA -0.991 55.172 56.329 -0.277 0.000 1.236 125 c CB 1.110 43.272 42.510 -0.580 0.000 1.660 125 c HN 0.864 nan 8.230 nan 0.000 0.510 126 D N 7.037 127.396 120.400 -0.068 0.000 2.352 126 D HA 0.324 4.966 4.640 0.003 0.000 0.245 126 D C -1.293 174.979 176.300 -0.047 0.000 1.224 126 D CA -1.632 52.338 54.000 -0.049 0.000 0.879 126 D CB 1.416 42.196 40.800 -0.033 0.000 1.057 126 D HN 0.552 nan 8.370 nan 0.000 0.491 127 P HA 0.056 nan 4.420 nan 0.000 0.256 127 P C -0.109 177.146 177.300 -0.074 0.000 1.384 127 P CA -0.265 62.801 63.100 -0.056 0.000 0.879 127 P CB -0.091 31.603 31.700 -0.011 0.000 1.403 128 T N 1.076 115.595 114.554 -0.058 0.000 2.831 128 T HA 0.305 4.656 4.350 0.003 0.000 0.291 128 T C 1.433 176.089 174.700 -0.073 0.000 0.981 128 T CA 1.674 63.744 62.100 -0.050 0.000 1.174 128 T CB -0.328 68.518 68.868 -0.036 0.000 0.929 128 T HN 0.397 nan 8.240 nan 0.000 0.532 129 G N 2.426 111.190 108.800 -0.061 0.000 2.159 129 G HA2 -0.251 3.711 3.960 0.003 0.000 0.227 129 G HA3 -0.251 3.711 3.960 0.003 0.000 0.227 129 G C 0.979 175.821 174.900 -0.096 0.000 0.986 129 G CA 0.095 45.154 45.100 -0.069 0.000 0.651 129 G HN 0.679 nan 8.290 nan 0.000 0.523 130 V N 1.599 121.452 119.914 -0.102 0.000 2.667 130 V HA -0.020 4.102 4.120 0.003 0.000 0.252 130 V C 2.385 178.483 176.094 0.007 0.000 1.065 130 V CA 2.723 64.957 62.300 -0.110 0.000 1.083 130 V CB -0.146 31.627 31.823 -0.084 0.000 0.692 130 V HN 0.620 nan 8.190 nan 0.000 0.468 131 D N 0.236 120.646 120.400 0.016 0.000 2.363 131 D HA -0.023 4.619 4.640 0.003 0.000 0.226 131 D C 1.138 177.440 176.300 0.002 0.000 1.020 131 D CA 0.825 54.838 54.000 0.022 0.000 0.892 131 D CB -0.263 40.550 40.800 0.021 0.000 0.900 131 D HN 0.618 nan 8.370 nan 0.000 0.531 132 S N -0.761 114.930 115.700 -0.014 0.000 2.730 132 S HA 0.246 4.718 4.470 0.003 0.000 0.284 132 S C 1.029 175.619 174.600 -0.017 0.000 1.153 132 S CA -0.760 57.430 58.200 -0.018 0.000 0.995 132 S CB 2.411 65.595 63.200 -0.027 0.000 1.058 132 S HN 0.016 nan 8.310 nan 0.000 0.552 133 E N -0.086 120.105 120.200 -0.015 0.000 2.107 133 E HA -0.101 4.251 4.350 0.003 0.000 0.191 133 E C 1.434 178.024 176.600 -0.018 0.000 0.982 133 E CA 0.735 57.127 56.400 -0.012 0.000 0.809 133 E CB -0.017 29.677 29.700 -0.010 0.000 0.756 133 E HN 0.657 nan 8.360 nan 0.000 0.459 134 E N 0.029 120.213 120.200 -0.026 0.000 2.347 134 E HA -0.005 4.347 4.350 0.003 0.000 0.196 134 E C 1.173 177.740 176.600 -0.055 0.000 1.008 134 E CA 0.699 57.079 56.400 -0.033 0.000 0.852 134 E CB 0.116 29.796 29.700 -0.033 0.000 0.783 134 E HN 0.388 nan 8.360 nan 0.000 0.505 135 G N 0.744 109.499 108.800 -0.075 0.000 2.547 135 G HA2 -0.322 3.639 3.960 0.003 0.000 0.271 135 G HA3 -0.322 3.639 3.960 0.003 0.000 0.271 135 G C -0.233 174.545 174.900 -0.203 0.000 1.209 135 G CA 0.080 45.092 45.100 -0.147 0.000 0.959 135 G HN 0.434 nan 8.290 nan 0.000 0.563 136 V N -0.724 118.995 119.914 -0.326 0.000 3.077 136 V HA 0.685 4.807 4.120 0.003 0.000 0.299 136 V C -0.323 175.623 176.094 -0.248 0.000 1.276 136 V CA 0.409 62.524 62.300 -0.310 0.000 0.993 136 V CB 2.120 33.694 31.823 -0.416 0.000 1.076 136 V HN 1.500 nan 8.190 nan 0.000 0.434 137 T N 4.972 119.480 114.554 -0.076 0.000 2.794 137 T HA 0.613 4.964 4.350 0.003 0.000 0.280 137 T C -0.624 174.147 174.700 0.118 0.000 0.987 137 T CA -0.199 61.929 62.100 0.047 0.000 0.993 137 T CB 0.934 69.826 68.868 0.039 0.000 0.939 137 T HN 0.823 nan 8.240 nan 0.000 0.449 138 c N 2.598 121.349 118.600 0.252 0.000 2.707 138 c HA 0.960 5.532 4.570 0.003 0.000 0.313 138 c C 0.135 174.379 174.090 0.258 0.000 1.209 138 c CA -0.602 55.906 56.329 0.298 0.000 1.635 138 c CB 1.055 43.826 42.510 0.435 0.000 2.206 138 c HN 1.048 nan 8.230 nan 0.000 0.485 139 A N 1.347 124.317 122.820 0.251 0.000 2.435 139 A HA 0.874 5.195 4.320 0.003 0.000 0.304 139 A C -1.343 176.287 177.584 0.077 0.000 1.064 139 A CA -0.472 51.629 52.037 0.107 0.000 0.727 139 A CB 1.585 20.628 19.000 0.071 0.000 1.284 139 A HN 1.271 nan 8.150 nan 0.000 0.415 140 V N 2.021 121.839 119.914 -0.160 0.000 2.686 140 V HA 0.557 4.679 4.120 0.003 0.000 0.306 140 V C -0.932 175.013 176.094 -0.248 0.000 1.065 140 V CA -0.725 61.408 62.300 -0.278 0.000 0.894 140 V CB 1.900 33.295 31.823 -0.715 0.000 1.004 140 V HN 0.914 nan 8.190 nan 0.000 0.424 141 K N 5.471 125.775 120.400 -0.161 0.000 2.143 141 K HA 0.588 4.909 4.320 0.003 0.000 0.272 141 K C -1.430 174.976 176.600 -0.323 0.000 1.001 141 K CA -0.100 56.174 56.287 -0.021 0.000 0.915 141 K CB 1.431 34.081 32.500 0.250 0.000 1.047 141 K HN 0.571 nan 8.250 nan 0.000 0.458 142 F N 0.351 120.242 119.950 -0.098 0.000 2.508 142 F HA 0.621 5.149 4.527 0.003 0.000 0.325 142 F C 0.768 176.442 175.800 -0.209 0.000 1.090 142 F CA -0.292 57.576 58.000 -0.220 0.000 0.945 142 F CB 2.421 41.427 39.000 0.010 0.000 1.156 142 F HN 0.641 nan 8.300 nan 0.000 0.463 143 G N 0.327 108.965 108.800 -0.269 0.000 2.495 143 G HA2 0.365 4.326 3.960 0.003 0.000 0.294 143 G HA3 0.365 4.326 3.960 0.003 0.000 0.294 143 G C -1.588 173.381 174.900 0.115 0.000 1.397 143 G CA -0.881 44.245 45.100 0.042 0.000 0.790 143 G HN 0.595 nan 8.290 nan 0.000 0.486 144 S N -0.724 115.147 115.700 0.285 0.000 2.568 144 S HA 0.123 4.594 4.470 0.003 0.000 0.282 144 S C 0.913 175.790 174.600 0.461 0.000 1.338 144 S CA -0.044 58.368 58.200 0.352 0.000 1.045 144 S CB 0.295 63.728 63.200 0.389 0.000 0.873 144 S HN 0.557 nan 8.310 nan 0.000 0.516 145 W N 4.060 125.498 121.300 0.231 0.000 2.523 145 W HA 0.037 4.698 4.660 0.002 0.000 0.278 145 W C 1.231 177.827 176.519 0.129 0.000 1.236 145 W CA 1.246 58.722 57.345 0.218 0.000 1.306 145 W CB 0.160 29.698 29.460 0.130 0.000 1.101 145 W HN 0.709 nan 8.180 nan 0.000 0.577 146 V N -3.526 116.454 119.914 0.111 0.000 3.548 146 V HA 0.273 4.394 4.120 0.003 0.000 0.279 146 V C -0.612 175.391 176.094 -0.152 0.000 1.446 146 V CA -0.088 62.143 62.300 -0.115 0.000 1.023 146 V CB -0.694 31.001 31.823 -0.213 0.000 0.820 146 V HN -0.075 nan 8.190 nan 0.000 0.438 147 Y N 2.553 122.945 120.300 0.154 0.000 2.331 147 Y HA 0.728 5.280 4.550 0.003 0.000 0.338 147 Y C 0.996 176.962 175.900 0.109 0.000 0.992 147 Y CA -0.352 57.826 58.100 0.130 0.000 1.121 147 Y CB 1.759 40.303 38.460 0.140 0.000 1.184 147 Y HN 0.290 nan 8.280 nan 0.000 0.469 148 S N 0.814 116.632 115.700 0.197 0.000 2.634 148 S HA 0.257 4.728 4.470 0.003 0.000 0.261 148 S C 1.505 176.030 174.600 -0.124 0.000 1.271 148 S CA -0.185 57.937 58.200 -0.131 0.000 0.985 148 S CB 0.984 63.962 63.200 -0.370 0.000 0.968 148 S HN 0.938 nan 8.310 nan 0.000 0.568 149 G N -0.293 108.293 108.800 -0.356 0.000 2.535 149 G HA2 -0.041 3.921 3.960 0.003 0.000 0.218 149 G HA3 -0.041 3.921 3.960 0.003 0.000 0.218 149 G C 0.569 175.455 174.900 -0.024 0.000 1.122 149 G CA 0.168 45.145 45.100 -0.205 0.000 0.769 149 G HN 0.626 nan 8.290 nan 0.000 0.549 150 F N 0.428 120.310 119.950 -0.114 0.000 2.811 150 F HA 0.291 4.819 4.527 0.002 0.000 0.301 150 F C 1.988 177.772 175.800 -0.027 0.000 1.151 150 F CA -0.224 57.742 58.000 -0.057 0.000 1.412 150 F CB 0.312 39.283 39.000 -0.048 0.000 1.113 150 F HN 0.298 nan 8.300 nan 0.000 0.579 151 E N -0.924 119.368 120.200 0.153 0.000 2.713 151 E HA 0.287 4.638 4.350 0.003 0.000 0.201 151 E C 0.092 176.668 176.600 -0.040 0.000 0.935 151 E CA 0.205 56.644 56.400 0.065 0.000 1.273 151 E CB 0.946 30.747 29.700 0.168 0.000 1.221 151 E HN 0.034 nan 8.360 nan 0.000 0.547 152 I N 2.415 122.990 120.570 0.008 0.000 2.390 152 I HA 0.214 4.386 4.170 0.003 0.000 0.283 152 I C -0.983 175.164 176.117 0.050 0.000 1.016 152 I CA -0.776 60.530 61.300 0.011 0.000 1.151 152 I CB 1.343 39.363 38.000 0.035 0.000 1.293 152 I HN -0.011 nan 8.210 nan 0.000 0.458 153 D N 7.021 127.451 120.400 0.050 0.000 2.308 153 D HA 0.346 4.988 4.640 0.003 0.000 0.251 153 D C -0.733 175.604 176.300 0.063 0.000 1.127 153 D CA 0.181 54.212 54.000 0.052 0.000 0.876 153 D CB 1.140 41.975 40.800 0.058 0.000 1.176 153 D HN 0.338 nan 8.370 nan 0.000 0.446 154 L N 3.772 125.032 121.223 0.061 0.000 2.307 154 L HA 0.443 4.784 4.340 0.003 0.000 0.284 154 L C 0.130 177.036 176.870 0.061 0.000 1.023 154 L CA -0.680 54.203 54.840 0.073 0.000 0.810 154 L CB 1.328 43.441 42.059 0.091 0.000 1.231 154 L HN 0.427 nan 8.230 nan 0.000 0.423 155 K N 1.843 122.278 120.400 0.059 0.000 2.482 155 K HA 0.721 5.043 4.320 0.003 0.000 0.257 155 K C -1.096 175.528 176.600 0.040 0.000 0.969 155 K CA -0.565 55.750 56.287 0.047 0.000 0.842 155 K CB 2.398 34.924 32.500 0.044 0.000 1.359 155 K HN 0.543 nan 8.250 nan 0.000 0.441 156 T N -1.198 113.376 114.554 0.034 0.000 2.908 156 T HA 0.326 4.678 4.350 0.003 0.000 0.290 156 T C -0.124 174.587 174.700 0.017 0.000 1.034 156 T CA -0.780 61.334 62.100 0.024 0.000 1.010 156 T CB 1.496 70.385 68.868 0.035 0.000 1.068 156 T HN 0.532 nan 8.240 nan 0.000 0.481 157 D N 0.414 120.819 120.400 0.009 0.000 2.323 157 D HA 0.155 4.796 4.640 0.003 0.000 0.209 157 D C 0.633 176.939 176.300 0.010 0.000 0.973 157 D CA 0.905 54.909 54.000 0.007 0.000 0.874 157 D CB 0.580 41.379 40.800 -0.001 0.000 0.930 157 D HN 0.701 nan 8.370 nan 0.000 0.521 158 T N -0.080 114.482 114.554 0.014 0.000 2.957 158 T HA 0.062 4.414 4.350 0.003 0.000 0.336 158 T C -0.786 173.928 174.700 0.023 0.000 1.462 158 T CA -0.729 61.381 62.100 0.016 0.000 1.073 158 T CB 1.715 70.591 68.868 0.013 0.000 1.319 158 T HN -0.113 nan 8.240 nan 0.000 0.485 159 D N 2.231 122.644 120.400 0.022 0.000 2.340 159 D HA 0.015 4.657 4.640 0.003 0.000 0.220 159 D C -0.066 176.246 176.300 0.020 0.000 1.039 159 D CA 0.044 54.059 54.000 0.024 0.000 0.866 159 D CB 0.434 41.247 40.800 0.021 0.000 0.913 159 D HN 0.322 nan 8.370 nan 0.000 0.523 160 Q N 1.149 120.961 119.800 0.019 0.000 2.340 160 Q HA 0.298 4.640 4.340 0.003 0.000 0.259 160 Q C -0.276 175.736 176.000 0.020 0.000 0.964 160 Q CA -0.772 55.039 55.803 0.014 0.000 0.900 160 Q CB 2.496 31.240 28.738 0.010 0.000 1.228 160 Q HN 0.003 nan 8.270 nan 0.000 0.449 161 V N 2.540 122.464 119.914 0.017 0.000 2.655 161 V HA -0.074 4.048 4.120 0.003 0.000 0.300 161 V C 0.530 176.639 176.094 0.024 0.000 1.044 161 V CA -0.101 62.217 62.300 0.029 0.000 1.095 161 V CB 0.696 32.522 31.823 0.006 0.000 0.952 161 V HN 0.617 nan 8.190 nan 0.000 0.485 162 D N 4.221 124.643 120.400 0.036 0.000 2.346 162 D HA 0.146 4.788 4.640 0.003 0.000 0.260 162 D C 0.542 176.865 176.300 0.040 0.000 1.252 162 D CA 0.242 54.261 54.000 0.032 0.000 0.895 162 D CB 0.696 41.515 40.800 0.031 0.000 1.097 162 D HN 0.462 nan 8.370 nan 0.000 0.489 163 L N 2.775 124.021 121.223 0.037 0.000 2.693 163 L HA 0.026 4.368 4.340 0.003 0.000 0.235 163 L C 2.188 179.111 176.870 0.089 0.000 1.127 163 L CA -0.031 54.847 54.840 0.063 0.000 0.914 163 L CB -0.049 42.012 42.059 0.003 0.000 1.193 163 L HN 0.350 nan 8.230 nan 0.000 0.502 164 S N -1.207 114.528 115.700 0.059 0.000 2.419 164 S HA -0.141 4.331 4.470 0.003 0.000 0.235 164 S C 1.632 176.271 174.600 0.066 0.000 1.019 164 S CA 1.363 59.596 58.200 0.056 0.000 0.982 164 S CB -0.243 62.982 63.200 0.040 0.000 0.789 164 S HN 0.329 nan 8.310 nan 0.000 0.490 165 S N 0.151 115.885 115.700 0.057 0.000 2.572 165 S HA 0.310 4.782 4.470 0.003 0.000 0.228 165 S C -0.156 174.478 174.600 0.056 0.000 0.963 165 S CA -0.703 57.518 58.200 0.034 0.000 0.939 165 S CB -0.347 62.831 63.200 -0.036 0.000 0.804 165 S HN 0.628 nan 8.310 nan 0.000 0.480 166 Y N 2.536 122.841 120.300 0.008 0.000 2.511 166 Y HA 0.134 4.686 4.550 0.003 0.000 0.332 166 Y C 0.122 176.083 175.900 0.100 0.000 1.177 166 Y CA -0.868 57.256 58.100 0.039 0.000 1.422 166 Y CB 0.151 38.630 38.460 0.030 0.000 1.271 166 Y HN 0.276 nan 8.280 nan 0.000 0.550 167 Y N 6.621 126.563 120.300 -0.596 0.000 2.713 167 Y HA 0.194 4.746 4.550 0.003 0.000 0.341 167 Y C 0.996 176.809 175.900 -0.144 0.000 1.167 167 Y CA -0.454 57.439 58.100 -0.346 0.000 1.503 167 Y CB 0.348 38.573 38.460 -0.392 0.000 1.199 167 Y HN 0.810 nan 8.280 nan 0.000 0.525 168 A N 3.596 126.251 122.820 -0.275 0.000 1.978 168 A HA -0.136 4.186 4.320 0.003 0.000 0.220 168 A C 1.751 179.047 177.584 -0.480 0.000 1.170 168 A CA 1.889 53.781 52.037 -0.241 0.000 0.636 168 A CB -0.414 18.515 19.000 -0.118 0.000 0.810 168 A HN 0.641 nan 8.150 nan 0.000 0.448 169 S N -0.231 114.772 115.700 -1.161 0.000 2.561 169 S HA 0.256 4.728 4.470 0.003 0.000 0.245 169 S C 0.475 174.658 174.600 -0.695 0.000 1.001 169 S CA 0.043 57.762 58.200 -0.803 0.000 1.002 169 S CB -0.065 62.852 63.200 -0.471 0.000 0.805 169 S HN 0.513 nan 8.310 nan 0.000 0.458 170 S N 1.832 117.176 115.700 -0.593 0.000 2.566 170 S HA 0.077 4.549 4.470 0.003 0.000 0.280 170 S C 1.447 176.029 174.600 -0.030 0.000 1.343 170 S CA -0.193 57.998 58.200 -0.015 0.000 1.036 170 S CB 0.423 63.687 63.200 0.106 0.000 0.866 170 S HN 0.229 nan 8.310 nan 0.000 0.526 171 K N 1.963 122.339 120.400 -0.040 0.000 2.209 171 K HA -0.048 4.274 4.320 0.003 0.000 0.204 171 K C -0.236 176.033 176.600 -0.553 0.000 1.048 171 K CA 1.265 57.344 56.287 -0.348 0.000 0.940 171 K CB -0.289 31.890 32.500 -0.534 0.000 0.729 171 K HN 0.659 nan 8.250 nan 0.000 0.451 172 Y N 1.522 121.937 120.300 0.191 0.000 2.335 172 Y HA 0.175 4.727 4.550 0.003 0.000 0.338 172 Y C 0.397 176.463 175.900 0.275 0.000 0.977 172 Y CA -1.362 56.893 58.100 0.259 0.000 1.114 172 Y CB 1.157 39.818 38.460 0.336 0.000 1.182 172 Y HN 0.009 nan 8.280 nan 0.000 0.463 173 E N 2.909 123.288 120.200 0.298 0.000 2.242 173 E HA 0.514 4.866 4.350 0.003 0.000 0.275 173 E C -1.059 175.604 176.600 0.104 0.000 1.002 173 E CA -0.755 55.745 56.400 0.167 0.000 0.841 173 E CB 1.500 31.254 29.700 0.089 0.000 1.109 173 E HN 0.396 nan 8.360 nan 0.000 0.394 174 I N 3.891 124.395 120.570 -0.109 0.000 2.321 174 I HA 0.080 4.252 4.170 0.003 0.000 0.291 174 I C 0.927 177.010 176.117 -0.056 0.000 0.998 174 I CA -0.478 60.742 61.300 -0.133 0.000 1.227 174 I CB 1.029 38.777 38.000 -0.420 0.000 1.368 174 I HN 0.773 nan 8.210 nan 0.000 0.466 175 L N 4.248 125.478 121.223 0.012 0.000 2.253 175 L HA 0.090 4.432 4.340 0.003 0.000 0.205 175 L C 0.747 177.614 176.870 -0.005 0.000 1.078 175 L CA 0.559 55.403 54.840 0.006 0.000 0.805 175 L CB -0.142 41.929 42.059 0.019 0.000 0.963 175 L HN 0.776 nan 8.230 nan 0.000 0.459 176 S N -1.083 114.619 115.700 0.002 0.000 2.588 176 S HA 0.793 5.265 4.470 0.003 0.000 0.269 176 S C -1.086 173.509 174.600 -0.009 0.000 1.157 176 S CA -0.367 57.829 58.200 -0.008 0.000 0.824 176 S CB 2.504 65.705 63.200 0.002 0.000 1.126 176 S HN 0.092 nan 8.310 nan 0.000 0.464 177 A N 1.349 124.156 122.820 -0.021 0.000 2.509 177 A HA 0.752 5.074 4.320 0.003 0.000 0.282 177 A C -0.339 177.230 177.584 -0.025 0.000 1.054 177 A CA -0.216 51.802 52.037 -0.032 0.000 0.820 177 A CB 0.700 19.666 19.000 -0.056 0.000 1.333 177 A HN 1.733 nan 8.150 nan 0.000 0.409 178 T N -0.140 114.399 114.554 -0.025 0.000 2.908 178 T HA 0.745 5.097 4.350 0.003 0.000 0.290 178 T C -0.675 174.011 174.700 -0.023 0.000 1.034 178 T CA -0.645 61.447 62.100 -0.013 0.000 1.010 178 T CB 1.649 70.517 68.868 -0.000 0.000 1.068 178 T HN 0.925 nan 8.240 nan 0.000 0.481 179 Q N 0.943 120.747 119.800 0.006 0.000 2.397 179 Q HA 0.524 4.866 4.340 0.003 0.000 0.260 179 Q C -1.427 174.601 176.000 0.046 0.000 1.002 179 Q CA -0.839 54.980 55.803 0.028 0.000 0.716 179 Q CB 1.194 29.995 28.738 0.104 0.000 1.258 179 Q HN 0.620 nan 8.270 nan 0.000 0.477 180 T N 1.945 116.524 114.554 0.043 0.000 2.792 180 T HA 0.367 4.719 4.350 0.003 0.000 0.280 180 T C -0.447 174.288 174.700 0.059 0.000 0.990 180 T CA -0.731 61.396 62.100 0.044 0.000 0.960 180 T CB 1.546 70.433 68.868 0.032 0.000 0.939 180 T HN 0.530 nan 8.240 nan 0.000 0.439 181 R N 2.800 123.335 120.500 0.057 0.000 2.449 181 R HA 0.161 4.503 4.340 0.003 0.000 0.296 181 R C -0.453 175.875 176.300 0.047 0.000 1.047 181 R CA 0.112 56.248 56.100 0.059 0.000 1.018 181 R CB 0.307 30.636 30.300 0.049 0.000 0.962 181 R HN 0.635 nan 8.270 nan 0.000 0.428 182 Q N 2.794 122.624 119.800 0.050 0.000 2.353 182 Q HA 0.438 4.780 4.340 0.003 0.000 0.268 182 Q C -1.203 174.800 176.000 0.004 0.000 1.045 182 Q CA -1.089 54.732 55.803 0.030 0.000 0.811 182 Q CB 2.900 31.660 28.738 0.037 0.000 1.305 182 Q HN 0.313 nan 8.270 nan 0.000 0.447 183 V N 1.816 121.714 119.914 -0.026 0.000 2.513 183 V HA 0.457 4.579 4.120 0.003 0.000 0.299 183 V C -0.586 175.421 176.094 -0.145 0.000 1.035 183 V CA -0.684 61.555 62.300 -0.102 0.000 0.889 183 V CB 1.608 33.387 31.823 -0.075 0.000 0.988 183 V HN 0.738 nan 8.190 nan 0.000 0.440 184 Q N 2.556 122.183 119.800 -0.288 0.000 2.347 184 Q HA 0.554 4.896 4.340 0.003 0.000 0.271 184 Q C -1.501 174.128 176.000 -0.619 0.000 1.064 184 Q CA -0.424 55.173 55.803 -0.343 0.000 0.800 184 Q CB 1.862 30.398 28.738 -0.337 0.000 1.304 184 Q HN 0.863 nan 8.270 nan 0.000 0.438 185 H N 1.795 120.681 119.070 -0.306 0.000 2.524 185 H HA 0.500 5.058 4.556 0.003 0.000 0.353 185 H C -1.244 173.893 175.328 -0.318 0.000 1.136 185 H CA -0.411 55.477 56.048 -0.267 0.000 1.193 185 H CB 1.044 30.733 29.762 -0.120 0.000 1.558 185 H HN 0.518 nan 8.280 nan 0.000 0.515 186 Y N 0.497 120.886 120.300 0.148 0.000 2.360 186 Y HA 0.111 4.663 4.550 0.003 0.000 0.337 186 Y C 1.656 177.595 175.900 0.066 0.000 1.039 186 Y CA -0.885 57.246 58.100 0.052 0.000 1.109 186 Y CB 1.690 40.129 38.460 -0.034 0.000 1.201 186 Y HN 0.804 nan 8.280 nan 0.000 0.458 187 S N -0.161 115.658 115.700 0.198 0.000 2.400 187 S HA -0.328 4.144 4.470 0.003 0.000 0.234 187 S C 1.957 176.619 174.600 0.105 0.000 1.049 187 S CA 1.775 60.043 58.200 0.113 0.000 1.039 187 S CB -1.390 61.854 63.200 0.074 0.000 0.856 187 S HN 0.922 nan 8.310 nan 0.000 0.465 188 C N 0.507 119.877 119.300 0.117 0.000 2.422 188 C HA 0.306 4.768 4.460 0.003 0.000 0.279 188 C C 1.188 176.245 174.990 0.111 0.000 1.305 188 C CA -0.944 58.128 59.018 0.090 0.000 1.757 188 C CB -1.930 25.848 27.740 0.063 0.000 1.962 188 C HN 0.657 nan 8.230 nan 0.000 0.499 189 C N 0.956 120.351 119.300 0.159 0.000 2.608 189 C HA 0.466 4.928 4.460 0.003 0.000 0.325 189 C C -0.946 174.146 174.990 0.169 0.000 1.147 189 C CA -0.641 58.483 59.018 0.177 0.000 1.359 189 C CB 1.700 29.594 27.740 0.257 0.000 1.912 189 C HN 0.323 nan 8.230 nan 0.000 0.466 190 P HA -0.100 nan 4.420 nan 0.000 0.216 190 P C 0.375 177.675 177.300 0.001 0.000 1.153 190 P CA 1.381 64.565 63.100 0.140 0.000 0.844 190 P CB -0.047 31.791 31.700 0.230 0.000 0.787 191 E N 2.757 122.828 120.200 -0.216 0.000 2.502 191 E HA 0.023 4.375 4.350 0.003 0.000 0.261 191 E C -2.275 173.843 176.600 -0.803 0.000 0.974 191 E CA -1.598 54.202 56.400 -1.000 0.000 0.936 191 E CB -0.678 28.588 29.700 -0.723 0.000 0.926 191 E HN 0.256 nan 8.360 nan 0.000 0.459 192 P HA 0.179 nan 4.420 nan 0.000 0.282 192 P C -1.260 175.484 177.300 -0.927 0.000 1.249 192 P CA -0.383 62.185 63.100 -0.887 0.000 0.806 192 P CB 0.251 31.580 31.700 -0.617 0.000 0.984 193 Y N 1.700 121.706 120.300 -0.491 0.000 2.334 193 Y HA 0.471 5.022 4.550 0.002 0.000 0.336 193 Y C 0.521 176.300 175.900 -0.202 0.000 0.960 193 Y CA -0.396 57.535 58.100 -0.282 0.000 1.164 193 Y CB 1.105 39.396 38.460 -0.282 0.000 1.155 193 Y HN 0.136 nan 8.280 nan 0.000 0.478 194 I N 4.029 124.600 120.570 0.001 0.000 2.465 194 I HA 0.409 4.581 4.170 0.003 0.000 0.291 194 I C -0.989 175.211 176.117 0.138 0.000 1.014 194 I CA -0.600 60.716 61.300 0.028 0.000 1.093 194 I CB 1.845 39.846 38.000 0.001 0.000 1.267 194 I HN 0.626 nan 8.210 nan 0.000 0.431 195 D N 4.218 124.706 120.400 0.146 0.000 2.559 195 D HA 0.616 5.258 4.640 0.003 0.000 0.250 195 D C -1.342 175.057 176.300 0.165 0.000 1.135 195 D CA -0.685 53.443 54.000 0.214 0.000 0.955 195 D CB 1.948 42.949 40.800 0.335 0.000 1.442 195 D HN 0.121 nan 8.370 nan 0.000 0.471 196 V N 1.244 121.277 119.914 0.200 0.000 2.334 196 V HA 0.392 4.514 4.120 0.003 0.000 0.281 196 V C -0.532 175.676 176.094 0.189 0.000 1.016 196 V CA -0.846 61.562 62.300 0.181 0.000 0.832 196 V CB 0.890 32.837 31.823 0.206 0.000 0.999 196 V HN 0.580 nan 8.190 nan 0.000 0.439 197 N N 4.148 122.915 118.700 0.112 0.000 2.420 197 N HA 0.285 5.027 4.740 0.003 0.000 0.249 197 N C -0.788 174.720 175.510 -0.004 0.000 1.033 197 N CA -0.369 52.719 53.050 0.063 0.000 0.944 197 N CB 1.159 39.676 38.487 0.050 0.000 1.113 197 N HN 0.578 nan 8.380 nan 0.000 0.502 198 L N 5.210 126.387 121.223 -0.077 0.000 2.283 198 L HA 0.410 4.752 4.340 0.003 0.000 0.287 198 L C -1.077 175.712 176.870 -0.135 0.000 1.073 198 L CA -0.290 54.422 54.840 -0.213 0.000 0.822 198 L CB 0.668 42.441 42.059 -0.476 0.000 1.186 198 L HN 0.250 nan 8.230 nan 0.000 0.436 199 V N 6.324 126.193 119.914 -0.075 0.000 2.378 199 V HA 0.467 4.589 4.120 0.003 0.000 0.288 199 V C -0.431 175.663 176.094 0.000 0.000 1.016 199 V CA -0.624 61.669 62.300 -0.012 0.000 0.840 199 V CB 1.741 33.570 31.823 0.011 0.000 0.994 199 V HN 0.472 nan 8.190 nan 0.000 0.431 200 V N 5.159 125.105 119.914 0.053 0.000 2.378 200 V HA 0.443 4.565 4.120 0.003 0.000 0.288 200 V C -0.012 176.226 176.094 0.240 0.000 1.016 200 V CA -0.914 61.444 62.300 0.097 0.000 0.840 200 V CB 1.703 33.553 31.823 0.045 0.000 0.994 200 V HN 0.825 nan 8.190 nan 0.000 0.431 201 K N 5.662 126.167 120.400 0.176 0.000 2.211 201 K HA 0.699 5.020 4.320 0.003 0.000 0.275 201 K C -1.070 175.680 176.600 0.249 0.000 1.024 201 K CA -0.346 56.039 56.287 0.163 0.000 0.887 201 K CB 0.936 33.470 32.500 0.056 0.000 1.084 201 K HN 0.642 nan 8.250 nan 0.000 0.463 202 F N 1.299 121.256 119.950 0.012 0.000 2.685 202 F HA 0.631 5.159 4.527 0.003 0.000 0.315 202 F C -1.393 174.454 175.800 0.079 0.000 1.126 202 F CA -1.284 56.738 58.000 0.036 0.000 0.950 202 F CB 1.123 40.152 39.000 0.048 0.000 1.360 202 F HN 0.528 nan 8.300 nan 0.000 0.469 203 R N -0.028 120.590 120.500 0.198 0.000 2.734 203 R HA 0.429 4.770 4.340 0.003 0.000 0.271 203 R C -1.766 174.715 176.300 0.302 0.000 1.021 203 R CA -1.029 55.146 56.100 0.126 0.000 0.893 203 R CB 1.706 32.025 30.300 0.032 0.000 1.244 203 R HN 0.774 nan 8.270 nan 0.000 0.464 204 E N 2.077 122.406 120.200 0.215 0.000 2.415 204 E HA -0.016 4.336 4.350 0.003 0.000 0.263 204 E C -0.141 176.462 176.600 0.006 0.000 0.995 204 E CA -0.047 56.382 56.400 0.049 0.000 0.915 204 E CB 0.859 30.566 29.700 0.011 0.000 0.951 204 E HN 0.264 nan 8.360 nan 0.000 0.449 205 R N 0.000 120.466 120.500 -0.057 0.000 2.786 205 R HA 0.000 4.342 4.340 0.003 0.000 0.208 205 R CA 0.000 56.084 56.100 -0.026 0.000 0.921 205 R CB 0.000 30.291 30.300 -0.016 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535