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 2uz6_1_D 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 0.000 175.987 176.000 -0.022 0.000 1.003 1 Q CA 0.000 55.796 55.803 -0.012 0.000 1.022 1 Q CB 0.000 28.732 28.738 -0.009 0.000 1.108 2 A N 0.893 123.701 122.820 -0.021 0.000 2.316 2 A HA 0.639 4.959 4.320 -0.000 0.000 0.284 2 A C 0.542 178.109 177.584 -0.029 0.000 1.115 2 A CA 0.630 52.651 52.037 -0.028 0.000 0.812 2 A CB 0.526 19.512 19.000 -0.024 0.000 1.064 2 A HN 0.327 nan 8.150 nan 0.000 0.489 3 N N -1.542 117.137 118.700 -0.035 0.000 2.964 3 N HA -0.169 4.571 4.740 -0.000 0.000 0.173 3 N C 0.373 175.862 175.510 -0.035 0.000 1.166 3 N CA 1.446 54.486 53.050 -0.016 0.000 1.046 3 N CB -1.133 37.351 38.487 -0.005 0.000 0.981 3 N HN 0.749 nan 8.380 nan 0.000 0.559 4 L N 0.577 121.742 121.223 -0.097 0.000 2.357 4 L HA 0.421 4.761 4.340 -0.000 0.000 0.211 4 L C 1.996 178.707 176.870 -0.265 0.000 1.075 4 L CA 1.193 55.906 54.840 -0.211 0.000 0.830 4 L CB -0.341 41.630 42.059 -0.147 0.000 0.996 4 L HN 0.244 nan 8.230 nan 0.000 0.467 5 M N -0.711 118.796 119.600 -0.154 0.000 2.200 5 M HA -0.094 4.386 4.480 -0.000 0.000 0.265 5 M C 2.399 178.621 176.300 -0.131 0.000 1.066 5 M CA 1.585 56.806 55.300 -0.131 0.000 1.127 5 M CB -0.406 32.150 32.600 -0.074 0.000 1.379 5 M HN 0.209 nan 8.290 nan 0.000 0.420 6 R N 0.911 121.357 120.500 -0.090 0.000 2.066 6 R HA -0.161 4.179 4.340 -0.000 0.000 0.232 6 R C 2.192 178.448 176.300 -0.073 0.000 1.131 6 R CA 1.336 57.411 56.100 -0.041 0.000 0.955 6 R CB -0.341 29.967 30.300 0.013 0.000 0.851 6 R HN 0.262 nan 8.270 nan 0.000 0.432 7 L N 1.616 122.732 121.223 -0.178 0.000 1.989 7 L HA -0.187 4.153 4.340 -0.000 0.000 0.211 7 L C 1.810 178.259 176.870 -0.702 0.000 1.071 7 L CA 1.979 56.439 54.840 -0.633 0.000 0.749 7 L CB -0.349 41.084 42.059 -1.042 0.000 0.890 7 L HN 0.074 nan 8.230 nan 0.000 0.431 8 K N -1.090 118.914 120.400 -0.661 0.000 2.211 8 K HA -0.123 4.197 4.320 -0.000 0.000 0.203 8 K C 2.326 178.743 176.600 -0.304 0.000 1.050 8 K CA 1.220 57.162 56.287 -0.576 0.000 0.945 8 K CB -0.222 32.049 32.500 -0.381 0.000 0.732 8 K HN 0.465 nan 8.250 nan 0.000 0.451 9 S N 1.432 117.006 115.700 -0.210 0.000 2.357 9 S HA -0.135 4.335 4.470 -0.000 0.000 0.221 9 S C 1.364 175.894 174.600 -0.117 0.000 1.031 9 S CA 1.342 59.482 58.200 -0.100 0.000 0.982 9 S CB -0.122 63.040 63.200 -0.064 0.000 0.853 9 S HN 0.185 nan 8.310 nan 0.000 0.458 10 D N 0.982 121.287 120.400 -0.157 0.000 2.310 10 D HA 0.042 4.682 4.640 -0.000 0.000 0.212 10 D C 1.696 177.875 176.300 -0.202 0.000 0.965 10 D CA 0.595 54.523 54.000 -0.120 0.000 0.879 10 D CB -0.060 40.716 40.800 -0.040 0.000 0.921 10 D HN 0.417 nan 8.370 nan 0.000 0.510 11 L N -1.228 119.751 121.223 -0.407 0.000 2.357 11 L HA 0.076 4.416 4.340 -0.000 0.000 0.211 11 L C 1.132 177.704 176.870 -0.497 0.000 1.075 11 L CA 0.418 54.904 54.840 -0.591 0.000 0.830 11 L CB 0.169 41.579 42.059 -1.081 0.000 0.996 11 L HN -0.089 nan 8.230 nan 0.000 0.467 12 F N -1.073 118.871 119.950 -0.009 0.000 2.706 12 F HA 0.193 4.720 4.527 0.000 0.000 0.313 12 F C 1.247 177.058 175.800 0.018 0.000 1.096 12 F CA -0.224 57.789 58.000 0.021 0.000 1.219 12 F CB -0.141 38.874 39.000 0.024 0.000 1.051 12 F HN 0.023 nan 8.300 nan 0.000 0.568 13 N N -0.778 117.996 118.700 0.123 0.000 2.210 13 N HA 0.101 4.841 4.740 -0.000 0.000 0.203 13 N C 1.731 177.273 175.510 0.053 0.000 1.175 13 N CA 0.001 53.101 53.050 0.083 0.000 0.894 13 N CB 0.134 38.654 38.487 0.056 0.000 1.041 13 N HN 0.091 nan 8.380 nan 0.000 0.506 14 R N 0.643 121.163 120.500 0.034 0.000 2.072 14 R HA 0.167 4.507 4.340 -0.000 0.000 0.221 14 R C 0.587 176.914 176.300 0.046 0.000 1.166 14 R CA 0.842 56.958 56.100 0.027 0.000 0.917 14 R CB -0.419 29.886 30.300 0.009 0.000 0.815 14 R HN 0.099 nan 8.270 nan 0.000 0.444 15 S N 0.266 115.999 115.700 0.055 0.000 2.652 15 S HA 0.401 4.871 4.470 -0.000 0.000 0.270 15 S C -2.223 172.434 174.600 0.095 0.000 1.243 15 S CA -1.654 56.587 58.200 0.069 0.000 0.999 15 S CB 1.169 64.409 63.200 0.067 0.000 0.973 15 S HN 0.210 nan 8.310 nan 0.000 0.544 16 P HA 0.239 nan 4.420 nan 0.000 0.275 16 P C -0.582 176.797 177.300 0.131 0.000 1.270 16 P CA -0.426 62.733 63.100 0.097 0.000 0.791 16 P CB 0.348 32.093 31.700 0.073 0.000 1.089 17 M N -0.064 119.622 119.600 0.143 0.000 2.342 17 M HA 0.242 4.722 4.480 -0.000 0.000 0.332 17 M C -0.461 175.949 176.300 0.183 0.000 1.166 17 M CA -0.931 54.487 55.300 0.198 0.000 1.086 17 M CB 0.541 33.275 32.600 0.223 0.000 1.541 17 M HN 0.270 nan 8.290 nan 0.000 0.462 18 Y N 5.642 125.970 120.300 0.047 0.000 2.865 18 Y HA 0.027 4.577 4.550 0.000 0.000 0.338 18 Y C -1.651 174.183 175.900 -0.110 0.000 1.269 18 Y CA -0.789 57.252 58.100 -0.098 0.000 1.585 18 Y CB 0.246 38.561 38.460 -0.241 0.000 1.224 18 Y HN 0.433 nan 8.280 nan 0.000 0.554 19 P HA 0.186 nan 4.420 nan 0.000 0.245 19 P C 0.205 177.257 177.300 -0.413 0.000 1.212 19 P CA 1.194 64.122 63.100 -0.286 0.000 0.774 19 P CB -0.026 31.557 31.700 -0.195 0.000 0.999 20 G N 0.682 108.757 108.800 -1.210 0.000 2.663 20 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.686 20 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.686 20 G C -3.268 171.088 174.900 -0.907 0.000 1.288 20 G CA -0.926 43.606 45.100 -0.948 0.000 0.836 20 G HN -0.025 nan 8.290 nan 0.000 0.584 21 P HA 0.485 nan 4.420 nan 0.000 0.272 21 P C 0.423 177.646 177.300 -0.130 0.000 1.230 21 P CA 0.464 63.368 63.100 -0.328 0.000 0.788 21 P CB 1.049 32.534 31.700 -0.358 0.000 0.949 22 T N -3.104 111.423 114.554 -0.046 0.000 2.864 22 T HA 0.356 4.706 4.350 -0.000 0.000 0.289 22 T C 0.881 175.605 174.700 0.041 0.000 1.082 22 T CA -0.833 61.289 62.100 0.036 0.000 1.009 22 T CB 1.520 70.389 68.868 0.002 0.000 1.234 22 T HN 0.313 nan 8.240 nan 0.000 0.526 23 K N -0.225 120.205 120.400 0.049 0.000 2.283 23 K HA -0.094 4.226 4.320 -0.000 0.000 0.202 23 K C 0.955 177.531 176.600 -0.039 0.000 1.048 23 K CA 1.340 57.633 56.287 0.010 0.000 0.948 23 K CB -0.142 32.341 32.500 -0.029 0.000 0.742 23 K HN 0.542 nan 8.250 nan 0.000 0.458 24 D N 0.545 120.929 120.400 -0.027 0.000 2.213 24 D HA -0.045 4.595 4.640 -0.000 0.000 0.205 24 D C -0.090 176.199 176.300 -0.019 0.000 0.961 24 D CA 0.859 54.840 54.000 -0.032 0.000 0.853 24 D CB 0.306 41.090 40.800 -0.027 0.000 0.967 24 D HN 0.160 nan 8.370 nan 0.000 0.496 25 D N 1.424 121.818 120.400 -0.009 0.000 2.502 25 D HA 0.187 4.827 4.640 -0.000 0.000 0.301 25 D C -2.307 173.997 176.300 0.008 0.000 1.202 25 D CA -1.240 52.763 54.000 0.005 0.000 0.878 25 D CB 2.072 42.884 40.800 0.020 0.000 1.062 25 D HN 0.109 nan 8.370 nan 0.000 0.499 26 P HA 0.240 nan 4.420 nan 0.000 0.274 26 P C -0.472 176.835 177.300 0.012 0.000 1.256 26 P CA -0.707 62.400 63.100 0.012 0.000 0.795 26 P CB 1.548 33.270 31.700 0.036 0.000 1.038 27 L N 0.248 121.476 121.223 0.008 0.000 2.438 27 L HA 0.375 4.715 4.340 -0.000 0.000 0.270 27 L C -0.578 176.325 176.870 0.055 0.000 0.972 27 L CA -0.082 54.772 54.840 0.024 0.000 0.831 27 L CB 1.793 43.849 42.059 -0.005 0.000 1.273 27 L HN 0.247 nan 8.230 nan 0.000 0.405 28 T N 3.873 118.471 114.554 0.073 0.000 2.817 28 T HA 0.581 4.931 4.350 -0.000 0.000 0.293 28 T C -0.407 174.375 174.700 0.138 0.000 0.964 28 T CA -0.249 61.902 62.100 0.086 0.000 1.085 28 T CB 1.009 69.917 68.868 0.067 0.000 0.921 28 T HN 0.326 nan 8.240 nan 0.000 0.502 29 V N 3.744 123.738 119.914 0.133 0.000 2.540 29 V HA 0.443 4.563 4.120 -0.000 0.000 0.302 29 V C 0.201 176.370 176.094 0.126 0.000 1.035 29 V CA -0.814 61.595 62.300 0.183 0.000 0.873 29 V CB 2.170 34.074 31.823 0.136 0.000 0.992 29 V HN 0.945 nan 8.190 nan 0.000 0.428 30 T N 6.082 120.717 114.554 0.135 0.000 2.758 30 T HA 0.598 4.948 4.350 -0.000 0.000 0.285 30 T C -0.598 174.106 174.700 0.007 0.000 0.981 30 T CA -0.197 61.937 62.100 0.057 0.000 0.965 30 T CB 1.124 70.016 68.868 0.040 0.000 0.927 30 T HN 0.369 nan 8.240 nan 0.000 0.448 31 L N 3.437 124.622 121.223 -0.063 0.000 2.307 31 L HA 0.828 5.168 4.340 -0.000 0.000 0.284 31 L C 0.212 176.908 176.870 -0.290 0.000 1.023 31 L CA 0.167 54.882 54.840 -0.208 0.000 0.810 31 L CB 1.194 43.114 42.059 -0.232 0.000 1.231 31 L HN 0.785 nan 8.230 nan 0.000 0.423 32 G N 2.761 111.294 108.800 -0.445 0.000 2.672 32 G HA2 0.686 4.646 3.960 -0.000 0.000 0.292 32 G HA3 0.686 4.646 3.960 -0.000 0.000 0.292 32 G C -1.953 172.576 174.900 -0.618 0.000 1.375 32 G CA -0.386 44.495 45.100 -0.366 0.000 0.890 32 G HN 0.285 nan 8.290 nan 0.000 0.476 33 F N -0.378 119.503 119.950 -0.116 0.000 2.569 33 F HA 0.539 5.066 4.527 -0.000 0.000 0.312 33 F C 0.156 175.934 175.800 -0.037 0.000 1.109 33 F CA -0.675 57.253 58.000 -0.119 0.000 0.919 33 F CB 3.120 41.953 39.000 -0.279 0.000 1.211 33 F HN 0.271 nan 8.300 nan 0.000 0.446 34 T N 4.381 119.084 114.554 0.248 0.000 3.154 34 T HA 0.258 4.608 4.350 -0.000 0.000 0.381 34 T C -0.635 174.125 174.700 0.100 0.000 1.368 34 T CA -0.387 61.797 62.100 0.141 0.000 1.155 34 T CB 0.167 69.114 68.868 0.131 0.000 1.120 34 T HN 0.319 nan 8.240 nan 0.000 0.570 35 L N 3.675 124.959 121.223 0.103 0.000 2.534 35 L HA 0.164 4.504 4.340 -0.000 0.000 0.271 35 L C 1.162 178.125 176.870 0.156 0.000 1.178 35 L CA 0.851 55.770 54.840 0.131 0.000 0.907 35 L CB 0.306 42.416 42.059 0.084 0.000 1.164 35 L HN 0.606 nan 8.230 nan 0.000 0.482 36 Q N 1.912 121.753 119.800 0.068 0.000 2.287 36 Q HA 0.166 4.506 4.340 -0.000 0.000 0.201 36 Q C -0.278 175.605 176.000 -0.195 0.000 0.946 36 Q CA 0.543 56.297 55.803 -0.080 0.000 0.868 36 Q CB 0.665 29.278 28.738 -0.208 0.000 0.967 36 Q HN 0.741 nan 8.270 nan 0.000 0.516 37 D N -1.449 118.894 120.400 -0.095 0.000 2.648 37 D HA 0.305 4.945 4.640 -0.000 0.000 0.244 37 D C -1.697 174.642 176.300 0.065 0.000 1.244 37 D CA -0.533 53.368 54.000 -0.165 0.000 0.772 37 D CB 1.544 42.232 40.800 -0.186 0.000 1.379 37 D HN -0.059 nan 8.370 nan 0.000 0.428 38 I N 2.635 123.282 120.570 0.128 0.000 2.306 38 I HA 0.151 4.321 4.170 -0.000 0.000 0.288 38 I C 1.557 177.758 176.117 0.140 0.000 1.036 38 I CA -0.524 60.807 61.300 0.052 0.000 1.221 38 I CB 1.428 39.298 38.000 -0.218 0.000 1.385 38 I HN 0.307 nan 8.210 nan 0.000 0.472 39 V N 2.247 122.213 119.914 0.086 0.000 3.590 39 V HA 0.292 4.412 4.120 -0.000 0.000 0.265 39 V C 0.624 176.778 176.094 0.099 0.000 1.239 39 V CA 0.466 62.817 62.300 0.085 0.000 1.117 39 V CB -0.370 31.468 31.823 0.025 0.000 0.818 39 V HN 0.699 nan 8.190 nan 0.000 0.451 40 K N 0.328 120.779 120.400 0.084 0.000 2.571 40 K HA 0.612 4.932 4.320 -0.000 0.000 0.252 40 K C -2.158 174.460 176.600 0.030 0.000 0.956 40 K CA -0.442 55.886 56.287 0.069 0.000 0.822 40 K CB 2.898 35.419 32.500 0.036 0.000 1.286 40 K HN 0.042 nan 8.250 nan 0.000 0.439 41 V N 3.507 123.461 119.914 0.067 0.000 2.409 41 V HA 0.272 4.392 4.120 -0.000 0.000 0.290 41 V C -1.020 175.097 176.094 0.039 0.000 1.017 41 V CA -0.734 61.587 62.300 0.036 0.000 0.841 41 V CB 1.518 33.385 31.823 0.073 0.000 1.003 41 V HN 0.689 nan 8.190 nan 0.000 0.426 42 D N 2.799 123.196 120.400 -0.005 0.000 2.440 42 D HA 0.369 5.009 4.640 -0.000 0.000 0.239 42 D C 0.869 177.160 176.300 -0.016 0.000 1.084 42 D CA -0.202 53.796 54.000 -0.004 0.000 0.843 42 D CB 2.234 43.026 40.800 -0.014 0.000 1.097 42 D HN 0.399 nan 8.370 nan 0.000 0.531 43 S N 1.417 117.116 115.700 -0.002 0.000 2.406 43 S HA -0.124 4.346 4.470 -0.000 0.000 0.224 43 S C 1.898 176.491 174.600 -0.011 0.000 1.030 43 S CA 0.754 58.949 58.200 -0.009 0.000 0.958 43 S CB -0.021 63.180 63.200 0.002 0.000 0.811 43 S HN 0.588 nan 8.310 nan 0.000 0.489 44 S N 1.858 117.554 115.700 -0.006 0.000 2.515 44 S HA -0.052 4.418 4.470 -0.000 0.000 0.231 44 S C 1.593 176.187 174.600 -0.011 0.000 0.987 44 S CA 1.242 59.438 58.200 -0.006 0.000 0.936 44 S CB -0.577 62.622 63.200 -0.002 0.000 0.766 44 S HN 0.658 nan 8.310 nan 0.000 0.528 45 T N -2.958 111.586 114.554 -0.017 0.000 2.958 45 T HA 0.307 4.657 4.350 -0.000 0.000 0.256 45 T C 0.192 174.873 174.700 -0.032 0.000 0.983 45 T CA -0.010 62.077 62.100 -0.021 0.000 0.924 45 T CB -0.315 68.541 68.868 -0.020 0.000 1.136 45 T HN 0.260 nan 8.240 nan 0.000 0.506 46 N N 1.573 120.248 118.700 -0.041 0.000 2.780 46 N HA -0.120 4.620 4.740 -0.000 0.000 0.247 46 N C -0.762 174.688 175.510 -0.101 0.000 1.076 46 N CA 0.753 53.767 53.050 -0.060 0.000 0.688 46 N CB -1.286 37.174 38.487 -0.044 0.000 0.957 46 N HN 0.806 nan 8.380 nan 0.000 0.551 47 E N -0.426 119.704 120.200 -0.117 0.000 2.248 47 E HA 0.662 5.012 4.350 -0.000 0.000 0.267 47 E C -0.981 175.481 176.600 -0.229 0.000 0.877 47 E CA -0.785 55.508 56.400 -0.178 0.000 0.759 47 E CB 2.017 31.657 29.700 -0.101 0.000 1.182 47 E HN 0.005 nan 8.360 nan 0.000 0.418 48 V N 3.100 122.750 119.914 -0.439 0.000 2.735 48 V HA 0.356 4.476 4.120 -0.000 0.000 0.310 48 V C -1.098 174.820 176.094 -0.294 0.000 1.061 48 V CA -0.923 61.136 62.300 -0.401 0.000 0.913 48 V CB 2.173 33.695 31.823 -0.502 0.000 1.005 48 V HN 0.674 nan 8.190 nan 0.000 0.428 49 D N 3.709 124.084 120.400 -0.041 0.000 2.278 49 D HA 0.699 5.339 4.640 -0.000 0.000 0.245 49 D C -0.644 175.761 176.300 0.175 0.000 1.052 49 D CA -0.097 53.967 54.000 0.107 0.000 0.834 49 D CB 1.975 42.812 40.800 0.061 0.000 1.194 49 D HN 0.301 nan 8.370 nan 0.000 0.481 50 L N 1.006 122.405 121.223 0.292 0.000 2.333 50 L HA 0.684 5.024 4.340 -0.000 0.000 0.269 50 L C -0.499 176.508 176.870 0.229 0.000 1.010 50 L CA -1.202 53.804 54.840 0.278 0.000 0.818 50 L CB 2.050 44.318 42.059 0.348 0.000 1.306 50 L HN -0.023 nan 8.230 nan 0.000 0.430 51 V N 2.135 122.147 119.914 0.163 0.000 2.540 51 V HA 0.616 4.736 4.120 -0.000 0.000 0.302 51 V C -1.161 174.983 176.094 0.085 0.000 1.035 51 V CA -0.431 61.867 62.300 -0.002 0.000 0.873 51 V CB 1.622 33.410 31.823 -0.058 0.000 0.992 51 V HN 0.727 nan 8.190 nan 0.000 0.428 52 Y N 3.218 123.521 120.300 0.006 0.000 2.741 52 Y HA 0.716 5.266 4.550 0.000 0.000 0.339 52 Y C -1.989 173.981 175.900 0.116 0.000 1.226 52 Y CA -1.695 56.398 58.100 -0.010 0.000 1.072 52 Y CB 0.915 39.410 38.460 0.058 0.000 1.331 52 Y HN 0.400 nan 8.280 nan 0.000 0.453 53 Y N 1.191 121.640 120.300 0.248 0.000 2.334 53 Y HA 0.502 5.052 4.550 -0.000 0.000 0.328 53 Y C -0.026 176.008 175.900 0.224 0.000 1.130 53 Y CA -1.628 56.543 58.100 0.120 0.000 1.163 53 Y CB 1.640 40.126 38.460 0.043 0.000 1.207 53 Y HN 0.706 nan 8.280 nan 0.000 0.471 54 E N 3.437 123.767 120.200 0.217 0.000 2.182 54 E HA 0.263 4.613 4.350 -0.000 0.000 0.258 54 E C -1.342 175.126 176.600 -0.221 0.000 0.879 54 E CA -0.787 55.599 56.400 -0.023 0.000 0.754 54 E CB 0.739 30.487 29.700 0.079 0.000 1.162 54 E HN 0.699 nan 8.360 nan 0.000 0.419 55 Q N 3.694 123.336 119.800 -0.263 0.000 2.278 55 Q HA 0.331 4.671 4.340 -0.000 0.000 0.257 55 Q C -0.614 175.283 176.000 -0.171 0.000 0.928 55 Q CA -0.594 55.081 55.803 -0.212 0.000 0.932 55 Q CB 1.712 30.368 28.738 -0.136 0.000 1.221 55 Q HN 0.424 nan 8.270 nan 0.000 0.434 56 Q N 2.355 122.125 119.800 -0.050 0.000 2.330 56 Q HA 0.506 4.846 4.340 -0.000 0.000 0.269 56 Q C -0.974 175.213 176.000 0.313 0.000 1.022 56 Q CA -0.523 55.401 55.803 0.200 0.000 0.796 56 Q CB 2.517 31.496 28.738 0.402 0.000 1.271 56 Q HN 0.466 nan 8.270 nan 0.000 0.450 57 R N 1.867 122.547 120.500 0.300 0.000 2.750 57 R HA 0.675 5.015 4.340 -0.000 0.000 0.281 57 R C -1.440 175.092 176.300 0.386 0.000 0.972 57 R CA -0.584 55.609 56.100 0.155 0.000 0.912 57 R CB 1.731 32.046 30.300 0.025 0.000 1.187 57 R HN 0.736 nan 8.270 nan 0.000 0.464 58 W N 0.341 121.662 121.300 0.036 0.000 2.881 58 W HA 0.494 5.154 4.660 -0.000 0.000 0.380 58 W C -2.073 174.434 176.519 -0.020 0.000 1.170 58 W CA -0.984 56.379 57.345 0.030 0.000 1.171 58 W CB 0.829 30.352 29.460 0.105 0.000 1.464 58 W HN 0.254 nan 8.180 nan 0.000 0.574 59 K N 1.766 122.258 120.400 0.152 0.000 2.535 59 K HA 0.631 4.951 4.320 -0.000 0.000 0.250 59 K C -1.119 175.465 176.600 -0.027 0.000 0.948 59 K CA -0.709 55.561 56.287 -0.029 0.000 0.796 59 K CB 2.414 34.870 32.500 -0.073 0.000 1.216 59 K HN 0.464 nan 8.250 nan 0.000 0.432 60 L N 1.562 122.725 121.223 -0.100 0.000 2.298 60 L HA 0.422 4.762 4.340 -0.000 0.000 0.268 60 L C 0.482 177.266 176.870 -0.144 0.000 1.010 60 L CA -0.776 53.930 54.840 -0.224 0.000 0.812 60 L CB 1.444 43.295 42.059 -0.346 0.000 1.331 60 L HN 0.636 nan 8.230 nan 0.000 0.450 61 N N -1.297 117.329 118.700 -0.125 0.000 2.454 61 N HA -0.091 4.649 4.740 -0.000 0.000 0.177 61 N C 1.515 177.010 175.510 -0.025 0.000 1.049 61 N CA 0.635 53.646 53.050 -0.066 0.000 0.887 61 N CB 0.125 38.586 38.487 -0.043 0.000 1.095 61 N HN 0.625 nan 8.380 nan 0.000 0.446 62 S N 0.656 116.340 115.700 -0.027 0.000 2.484 62 S HA -0.113 4.357 4.470 -0.000 0.000 0.250 62 S C 1.243 175.875 174.600 0.054 0.000 0.995 62 S CA 0.924 59.139 58.200 0.026 0.000 0.967 62 S CB -0.486 62.742 63.200 0.046 0.000 0.752 62 S HN 0.304 nan 8.310 nan 0.000 0.517 63 L N -0.305 120.948 121.223 0.051 0.000 2.808 63 L HA 0.405 4.745 4.340 -0.000 0.000 0.246 63 L C 0.571 177.556 176.870 0.193 0.000 1.153 63 L CA -0.234 54.688 54.840 0.136 0.000 0.956 63 L CB -0.117 42.020 42.059 0.131 0.000 1.270 63 L HN 0.273 nan 8.230 nan 0.000 0.528 64 M N 0.298 119.950 119.600 0.087 0.000 2.228 64 M HA 0.251 4.731 4.480 -0.000 0.000 0.326 64 M C -0.596 175.845 176.300 0.235 0.000 1.122 64 M CA 0.246 55.559 55.300 0.021 0.000 1.161 64 M CB 0.893 33.469 32.600 -0.041 0.000 1.437 64 M HN 0.149 nan 8.290 nan 0.000 0.465 65 W N 0.270 121.593 121.300 0.039 0.000 2.989 65 W HA 0.490 5.150 4.660 0.000 0.000 0.344 65 W C -2.197 174.406 176.519 0.141 0.000 1.233 65 W CA -0.963 56.413 57.345 0.052 0.000 1.187 65 W CB 0.450 29.847 29.460 -0.106 0.000 1.443 65 W HN 0.384 nan 8.180 nan 0.000 0.573 66 D N 1.910 122.580 120.400 0.449 0.000 2.373 66 D HA 0.407 5.047 4.640 -0.000 0.000 0.227 66 D C -1.551 175.023 176.300 0.456 0.000 1.091 66 D CA -2.506 51.668 54.000 0.290 0.000 0.840 66 D CB 2.217 43.148 40.800 0.218 0.000 1.060 66 D HN 0.017 nan 8.370 nan 0.000 0.502 67 P HA -0.179 nan 4.420 nan 0.000 0.216 67 P C 1.044 178.479 177.300 0.225 0.000 1.154 67 P CA 0.981 64.241 63.100 0.268 0.000 0.865 67 P CB 0.347 32.033 31.700 -0.023 0.000 0.789 68 N N 0.078 118.851 118.700 0.121 0.000 2.005 68 N HA -0.201 4.539 4.740 -0.000 0.000 0.199 68 N C 1.550 177.085 175.510 0.042 0.000 1.054 68 N CA 1.495 54.584 53.050 0.065 0.000 0.864 68 N CB -1.110 37.398 38.487 0.035 0.000 1.063 68 N HN 0.306 nan 8.380 nan 0.000 0.428 69 E N -0.953 119.271 120.200 0.039 0.000 2.394 69 E HA -0.196 4.154 4.350 -0.000 0.000 0.202 69 E C 0.664 176.987 176.600 -0.461 0.000 1.029 69 E CA 0.949 57.259 56.400 -0.150 0.000 0.855 69 E CB -0.128 29.521 29.700 -0.084 0.000 0.770 69 E HN 0.563 nan 8.360 nan 0.000 0.527 70 Y N -1.741 118.581 120.300 0.037 0.000 2.453 70 Y HA 0.289 4.839 4.550 -0.000 0.000 0.247 70 Y C 1.346 177.240 175.900 -0.009 0.000 1.124 70 Y CA 0.195 58.287 58.100 -0.013 0.000 1.243 70 Y CB 1.820 40.239 38.460 -0.068 0.000 1.213 70 Y HN 0.031 nan 8.280 nan 0.000 0.523 71 G N 0.831 109.687 108.800 0.095 0.000 2.135 71 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.183 71 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.183 71 G C 0.260 175.206 174.900 0.078 0.000 1.004 71 G CA -0.022 45.113 45.100 0.058 0.000 0.677 71 G HN 0.511 nan 8.290 nan 0.000 0.512 72 N N -1.073 117.690 118.700 0.105 0.000 2.878 72 N HA -0.201 4.539 4.740 -0.000 0.000 0.247 72 N C 0.733 176.315 175.510 0.119 0.000 1.021 72 N CA 0.648 53.748 53.050 0.084 0.000 0.873 72 N CB -0.885 37.627 38.487 0.041 0.000 1.128 72 N HN 1.234 nan 8.380 nan 0.000 0.571 73 I N 0.605 121.286 120.570 0.185 0.000 2.648 73 I HA 0.118 4.288 4.170 -0.000 0.000 0.284 73 I C 1.223 177.558 176.117 0.363 0.000 1.153 73 I CA 0.793 62.227 61.300 0.224 0.000 1.426 73 I CB 0.931 39.038 38.000 0.178 0.000 1.381 73 I HN 0.153 nan 8.210 nan 0.000 0.571 74 T N 1.715 116.450 114.554 0.302 0.000 3.010 74 T HA 0.311 4.660 4.350 -0.000 0.000 0.257 74 T C -0.108 174.826 174.700 0.390 0.000 1.020 74 T CA 0.217 62.465 62.100 0.246 0.000 0.938 74 T CB -0.268 68.635 68.868 0.058 0.000 1.049 74 T HN 0.860 nan 8.240 nan 0.000 0.522 75 D N 0.661 121.370 120.400 0.514 0.000 2.742 75 D HA 0.512 5.152 4.640 -0.000 0.000 0.262 75 D C -1.076 175.497 176.300 0.455 0.000 1.240 75 D CA -1.139 53.120 54.000 0.433 0.000 0.752 75 D CB 0.460 41.347 40.800 0.146 0.000 1.290 75 D HN 0.229 nan 8.370 nan 0.000 0.420 76 F N -2.573 117.513 119.950 0.225 0.000 2.668 76 F HA 0.827 5.354 4.527 -0.000 0.000 0.309 76 F C -1.126 174.728 175.800 0.090 0.000 1.117 76 F CA -1.257 56.809 58.000 0.111 0.000 0.951 76 F CB 1.293 40.315 39.000 0.036 0.000 1.323 76 F HN 0.254 nan 8.300 nan 0.000 0.451 77 R N 0.786 121.421 120.500 0.225 0.000 2.428 77 R HA 0.792 5.132 4.340 -0.000 0.000 0.294 77 R C -0.683 175.763 176.300 0.242 0.000 1.000 77 R CA -0.485 55.687 56.100 0.120 0.000 0.960 77 R CB 1.656 32.011 30.300 0.092 0.000 1.076 77 R HN 0.929 nan 8.270 nan 0.000 0.475 78 T N -0.172 114.464 114.554 0.136 0.000 2.840 78 T HA 0.278 4.628 4.350 -0.000 0.000 0.317 78 T C -1.000 173.710 174.700 0.017 0.000 1.401 78 T CA -0.574 61.613 62.100 0.144 0.000 1.028 78 T CB 1.177 70.226 68.868 0.301 0.000 1.317 78 T HN 0.489 nan 8.240 nan 0.000 0.495 79 S N 1.343 117.032 115.700 -0.018 0.000 2.560 79 S HA 0.415 4.885 4.470 -0.000 0.000 0.284 79 S C 1.646 176.172 174.600 -0.122 0.000 1.327 79 S CA 0.275 58.443 58.200 -0.055 0.000 1.055 79 S CB 0.386 63.554 63.200 -0.053 0.000 0.868 79 S HN 0.923 nan 8.310 nan 0.000 0.506 80 A N 4.284 127.017 122.820 -0.146 0.000 2.121 80 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 80 A C 2.196 179.665 177.584 -0.192 0.000 1.154 80 A CA 1.487 53.368 52.037 -0.259 0.000 0.679 80 A CB -1.012 17.722 19.000 -0.444 0.000 0.795 80 A HN 1.190 nan 8.150 nan 0.000 0.458 81 A N -0.301 122.435 122.820 -0.140 0.000 2.119 81 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 81 A C 1.497 178.993 177.584 -0.146 0.000 1.153 81 A CA 1.379 53.348 52.037 -0.113 0.000 0.692 81 A CB -0.298 18.655 19.000 -0.078 0.000 0.799 81 A HN 0.401 nan 8.150 nan 0.000 0.458 82 D N -0.041 120.215 120.400 -0.241 0.000 2.269 82 D HA 0.060 4.700 4.640 -0.000 0.000 0.208 82 D C 0.837 176.854 176.300 -0.472 0.000 0.963 82 D CA 0.955 54.674 54.000 -0.469 0.000 0.864 82 D CB -0.018 40.349 40.800 -0.721 0.000 0.936 82 D HN 0.713 nan 8.370 nan 0.000 0.505 83 I N -4.351 116.097 120.570 -0.204 0.000 2.892 83 I HA 0.445 4.615 4.170 -0.000 0.000 0.306 83 I C -0.475 175.746 176.117 0.173 0.000 1.078 83 I CA -1.527 59.802 61.300 0.049 0.000 1.032 83 I CB 1.688 39.764 38.000 0.126 0.000 1.229 83 I HN -0.231 nan 8.210 nan 0.000 0.435 84 W N 4.154 125.529 121.300 0.124 0.000 2.158 84 W HA 0.499 5.159 4.660 0.000 0.000 0.339 84 W C -0.374 176.192 176.519 0.079 0.000 1.294 84 W CA 0.887 58.303 57.345 0.117 0.000 1.231 84 W CB 0.873 30.470 29.460 0.229 0.000 1.143 84 W HN 0.784 nan 8.180 nan 0.000 0.571 85 T N 4.508 118.576 114.554 -0.809 0.000 2.993 85 T HA 0.432 4.782 4.350 -0.000 0.000 0.312 85 T C -2.479 171.265 174.700 -1.594 0.000 1.115 85 T CA -1.855 59.642 62.100 -1.006 0.000 1.027 85 T CB 1.454 70.048 68.868 -0.456 0.000 1.116 85 T HN 0.367 nan 8.240 nan 0.000 0.464 86 P HA 0.144 nan 4.420 nan 0.000 0.270 86 P C -0.220 176.822 177.300 -0.430 0.000 1.221 86 P CA 0.065 62.613 63.100 -0.919 0.000 0.788 86 P CB 0.497 31.887 31.700 -0.517 0.000 0.904 87 D N 0.022 120.349 120.400 -0.123 0.000 2.615 87 D HA 0.064 4.704 4.640 -0.000 0.000 0.236 87 D C 0.237 176.615 176.300 0.131 0.000 1.233 87 D CA -0.347 53.665 54.000 0.020 0.000 0.829 87 D CB -0.551 40.340 40.800 0.151 0.000 1.024 87 D HN 0.068 nan 8.370 nan 0.000 0.490 88 I N 1.816 122.440 120.570 0.091 0.000 2.680 88 I HA 0.075 4.245 4.170 -0.000 0.000 0.286 88 I C 0.259 176.495 176.117 0.198 0.000 1.144 88 I CA 0.402 61.794 61.300 0.154 0.000 1.370 88 I CB -0.779 37.293 38.000 0.119 0.000 1.420 88 I HN -0.075 nan 8.210 nan 0.000 0.540 89 T N 4.776 119.444 114.554 0.189 0.000 2.887 89 T HA 0.632 4.982 4.350 -0.000 0.000 0.288 89 T C 0.280 174.870 174.700 -0.183 0.000 1.021 89 T CA -0.678 61.495 62.100 0.121 0.000 1.000 89 T CB 2.079 71.103 68.868 0.259 0.000 1.034 89 T HN 0.666 nan 8.240 nan 0.000 0.467 90 A N 1.468 124.036 122.820 -0.421 0.000 2.492 90 A HA 0.339 4.659 4.320 -0.000 0.000 0.254 90 A C 0.204 177.690 177.584 -0.164 0.000 1.091 90 A CA -0.056 51.466 52.037 -0.859 0.000 0.768 90 A CB -0.259 18.295 19.000 -0.743 0.000 1.028 90 A HN 0.897 nan 8.150 nan 0.000 0.498 91 Y N 1.609 121.837 120.300 -0.120 0.000 2.519 91 Y HA 0.025 4.575 4.550 -0.000 0.000 0.287 91 Y C 1.863 177.804 175.900 0.069 0.000 1.128 91 Y CA 0.883 59.029 58.100 0.078 0.000 1.282 91 Y CB 0.063 38.520 38.460 -0.005 0.000 1.027 91 Y HN 0.714 nan 8.280 nan 0.000 0.551 92 S N -1.247 114.541 115.700 0.147 0.000 2.668 92 S HA 0.274 4.744 4.470 -0.000 0.000 0.244 92 S C 0.149 174.839 174.600 0.150 0.000 1.140 92 S CA -0.547 57.737 58.200 0.141 0.000 1.134 92 S CB -0.530 62.752 63.200 0.137 0.000 0.954 92 S HN 0.144 nan 8.310 nan 0.000 0.490 93 S N 1.152 116.924 115.700 0.121 0.000 2.603 93 S HA 0.419 4.889 4.470 -0.000 0.000 0.268 93 S C 1.055 175.716 174.600 0.102 0.000 1.317 93 S CA 0.218 58.498 58.200 0.132 0.000 1.012 93 S CB 0.999 64.249 63.200 0.083 0.000 0.926 93 S HN 0.599 nan 8.310 nan 0.000 0.539 94 T N -1.441 113.166 114.554 0.088 0.000 3.001 94 T HA 0.388 4.738 4.350 -0.000 0.000 0.251 94 T C 0.468 175.189 174.700 0.036 0.000 1.040 94 T CA -0.374 61.756 62.100 0.049 0.000 0.985 94 T CB -0.131 68.752 68.868 0.025 0.000 1.011 94 T HN 0.644 nan 8.240 nan 0.000 0.509 95 R N 0.851 121.378 120.500 0.044 0.000 2.799 95 R HA 0.596 4.936 4.340 -0.000 0.000 0.270 95 R C -3.108 173.205 176.300 0.022 0.000 1.010 95 R CA -2.159 53.958 56.100 0.028 0.000 0.916 95 R CB 1.233 31.550 30.300 0.028 0.000 1.228 95 R HN 0.044 nan 8.270 nan 0.000 0.469 96 P HA 0.053 nan 4.420 nan 0.000 0.271 96 P C -0.651 176.655 177.300 0.011 0.000 1.220 96 P CA -0.296 62.800 63.100 -0.006 0.000 0.768 96 P CB 0.536 32.227 31.700 -0.015 0.000 0.848 97 V N 4.235 124.159 119.914 0.016 0.000 2.843 97 V HA -0.017 4.103 4.120 -0.000 0.000 0.305 97 V C 0.730 176.831 176.094 0.011 0.000 1.065 97 V CA 0.274 62.594 62.300 0.034 0.000 1.116 97 V CB 0.054 31.915 31.823 0.062 0.000 0.968 97 V HN 0.505 nan 8.190 nan 0.000 0.487 98 Q N 2.904 122.704 119.800 -0.000 0.000 2.333 98 Q HA 0.433 4.773 4.340 -0.000 0.000 0.265 98 Q C -1.065 174.920 176.000 -0.024 0.000 0.989 98 Q CA -0.721 55.075 55.803 -0.012 0.000 0.842 98 Q CB 2.095 30.824 28.738 -0.015 0.000 1.262 98 Q HN 0.555 nan 8.270 nan 0.000 0.451 99 V N 4.958 124.866 119.914 -0.011 0.000 2.415 99 V HA 0.020 4.140 4.120 -0.000 0.000 0.267 99 V C 1.018 177.104 176.094 -0.014 0.000 1.042 99 V CA 0.295 62.590 62.300 -0.009 0.000 1.000 99 V CB 0.142 31.974 31.823 0.015 0.000 1.015 99 V HN 0.779 nan 8.190 nan 0.000 0.478 100 L N 4.281 125.488 121.223 -0.026 0.000 2.592 100 L HA 0.210 4.550 4.340 -0.000 0.000 0.227 100 L C 0.902 177.767 176.870 -0.008 0.000 1.127 100 L CA 0.313 55.142 54.840 -0.019 0.000 0.884 100 L CB 0.053 42.097 42.059 -0.026 0.000 1.065 100 L HN 0.835 nan 8.230 nan 0.000 0.457 101 S N -2.150 113.545 115.700 -0.008 0.000 2.638 101 S HA 0.649 5.119 4.470 -0.000 0.000 0.274 101 S C -2.888 171.714 174.600 0.004 0.000 1.157 101 S CA -1.300 56.894 58.200 -0.011 0.000 0.826 101 S CB 1.518 64.695 63.200 -0.038 0.000 1.139 101 S HN -0.252 nan 8.310 nan 0.000 0.474 102 P HA 0.285 nan 4.420 nan 0.000 0.269 102 P C -1.157 176.181 177.300 0.062 0.000 1.215 102 P CA -0.088 63.027 63.100 0.025 0.000 0.780 102 P CB 0.116 31.825 31.700 0.015 0.000 0.898 103 Q N 1.807 121.666 119.800 0.099 0.000 2.506 103 Q HA 0.489 4.829 4.340 -0.000 0.000 0.242 103 Q C -0.636 175.452 176.000 0.146 0.000 1.060 103 Q CA -0.027 55.906 55.803 0.217 0.000 0.826 103 Q CB 0.470 29.343 28.738 0.225 0.000 1.169 103 Q HN 0.400 nan 8.270 nan 0.000 0.521 104 I N 1.188 121.863 120.570 0.176 0.000 2.533 104 I HA 0.703 4.873 4.170 -0.000 0.000 0.290 104 I C -0.431 175.755 176.117 0.114 0.000 1.056 104 I CA -0.938 60.412 61.300 0.082 0.000 1.057 104 I CB 1.930 39.962 38.000 0.052 0.000 1.240 104 I HN 0.453 nan 8.210 nan 0.000 0.423 105 A N 5.061 127.887 122.820 0.009 0.000 2.288 105 A HA 0.833 5.153 4.320 -0.000 0.000 0.328 105 A C -1.080 176.459 177.584 -0.075 0.000 1.123 105 A CA -0.662 51.366 52.037 -0.014 0.000 0.861 105 A CB 1.961 20.862 19.000 -0.164 0.000 1.272 105 A HN 0.480 nan 8.150 nan 0.000 0.490 106 V N 0.983 120.820 119.914 -0.128 0.000 2.448 106 V HA 0.613 4.733 4.120 -0.000 0.000 0.295 106 V C -1.117 174.800 176.094 -0.295 0.000 1.025 106 V CA -0.389 61.801 62.300 -0.184 0.000 0.859 106 V CB 1.440 33.193 31.823 -0.118 0.000 0.988 106 V HN 0.693 nan 8.190 nan 0.000 0.431 107 V N 5.876 125.518 119.914 -0.453 0.000 2.409 107 V HA 0.505 4.625 4.120 -0.000 0.000 0.291 107 V C 0.345 176.287 176.094 -0.254 0.000 1.020 107 V CA -0.360 61.684 62.300 -0.427 0.000 0.848 107 V CB 1.800 33.282 31.823 -0.567 0.000 0.990 107 V HN 0.937 nan 8.190 nan 0.000 0.430 108 T N 2.708 117.116 114.554 -0.243 0.000 2.907 108 T HA 0.268 4.618 4.350 -0.000 0.000 0.284 108 T C 1.259 175.524 174.700 -0.726 0.000 1.004 108 T CA 0.001 61.919 62.100 -0.304 0.000 1.063 108 T CB 0.964 69.657 68.868 -0.292 0.000 0.992 108 T HN 1.016 nan 8.240 nan 0.000 0.483 109 H N 1.295 119.632 119.070 -1.222 0.000 2.460 109 H HA -0.130 4.426 4.556 -0.000 0.000 0.297 109 H C 1.526 176.282 175.328 -0.954 0.000 1.103 109 H CA 1.987 56.806 56.048 -2.048 0.000 1.292 109 H CB -0.047 28.653 29.762 -1.769 0.000 1.376 109 H HN 0.580 nan 8.280 nan 0.000 0.531 110 D N -0.456 119.239 120.400 -1.175 0.000 2.349 110 D HA 0.051 4.691 4.640 -0.000 0.000 0.224 110 D C 1.671 177.730 176.300 -0.403 0.000 1.029 110 D CA 0.757 54.336 54.000 -0.701 0.000 0.879 110 D CB -0.198 40.214 40.800 -0.647 0.000 0.906 110 D HN 0.703 nan 8.370 nan 0.000 0.528 111 G N -0.383 108.189 108.800 -0.380 0.000 2.211 111 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.201 111 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.201 111 G C 0.188 174.946 174.900 -0.235 0.000 0.997 111 G CA 0.050 45.014 45.100 -0.227 0.000 0.652 111 G HN 0.346 nan 8.290 nan 0.000 0.500 112 S N 0.296 115.821 115.700 -0.292 0.000 2.533 112 S HA 0.516 4.986 4.470 -0.000 0.000 0.282 112 S C 0.392 174.768 174.600 -0.373 0.000 1.304 112 S CA 0.128 58.147 58.200 -0.302 0.000 1.063 112 S CB 1.910 64.947 63.200 -0.271 0.000 0.881 112 S HN 0.740 nan 8.310 nan 0.000 0.493 113 V N 5.008 124.585 119.914 -0.562 0.000 2.864 113 V HA 0.763 4.883 4.120 -0.000 0.000 0.314 113 V C -0.157 175.486 176.094 -0.750 0.000 1.073 113 V CA -0.796 61.051 62.300 -0.755 0.000 0.956 113 V CB 1.835 32.908 31.823 -1.249 0.000 1.023 113 V HN 0.964 nan 8.190 nan 0.000 0.435 114 M N 5.148 124.444 119.600 -0.508 0.000 2.605 114 M HA 0.734 5.214 4.480 -0.000 0.000 0.281 114 M C -2.444 173.866 176.300 0.015 0.000 1.166 114 M CA -0.500 54.637 55.300 -0.273 0.000 0.875 114 M CB 2.410 34.910 32.600 -0.167 0.000 1.732 114 M HN 0.787 nan 8.290 nan 0.000 0.504 115 F N 2.823 122.690 119.950 -0.138 0.000 2.678 115 F HA 0.795 5.322 4.527 -0.000 0.000 0.308 115 F C -1.972 173.805 175.800 -0.038 0.000 1.118 115 F CA -1.091 56.864 58.000 -0.075 0.000 0.959 115 F CB 1.598 40.575 39.000 -0.038 0.000 1.305 115 F HN 0.421 nan 8.300 nan 0.000 0.443 116 I N 2.608 122.949 120.570 -0.381 0.000 2.796 116 I HA 0.305 4.475 4.170 -0.000 0.000 0.279 116 I C -2.923 172.963 176.117 -0.385 0.000 1.289 116 I CA -1.527 59.532 61.300 -0.402 0.000 1.021 116 I CB 0.288 38.130 38.000 -0.263 0.000 1.414 116 I HN 0.374 nan 8.210 nan 0.000 0.562 117 P HA 0.466 nan 4.420 nan 0.000 0.286 117 P C -0.280 176.943 177.300 -0.128 0.000 1.261 117 P CA -0.188 62.770 63.100 -0.238 0.000 0.821 117 P CB 2.071 33.647 31.700 -0.207 0.000 1.013 118 A N 3.195 125.982 122.820 -0.056 0.000 2.327 118 A HA 0.461 4.781 4.320 -0.000 0.000 0.283 118 A C -0.006 177.525 177.584 -0.089 0.000 1.127 118 A CA -0.279 51.784 52.037 0.044 0.000 0.810 118 A CB 0.244 19.326 19.000 0.137 0.000 1.066 118 A HN 0.540 nan 8.150 nan 0.000 0.492 119 Q N 0.715 120.353 119.800 -0.271 0.000 2.397 119 Q HA 0.459 4.799 4.340 -0.000 0.000 0.275 119 Q C -1.003 174.732 176.000 -0.443 0.000 1.090 119 Q CA -0.682 54.903 55.803 -0.364 0.000 0.809 119 Q CB 2.807 31.259 28.738 -0.477 0.000 1.362 119 Q HN 0.791 nan 8.270 nan 0.000 0.431 120 R N 1.938 122.312 120.500 -0.210 0.000 2.337 120 R HA 0.531 4.871 4.340 -0.000 0.000 0.319 120 R C -1.503 174.798 176.300 0.002 0.000 0.954 120 R CA -0.481 55.556 56.100 -0.106 0.000 0.840 120 R CB 0.730 31.002 30.300 -0.047 0.000 1.164 120 R HN 0.610 nan 8.270 nan 0.000 0.472 121 L N 2.779 124.074 121.223 0.121 0.000 2.329 121 L HA 0.523 4.863 4.340 -0.000 0.000 0.279 121 L C -1.151 175.884 176.870 0.275 0.000 1.014 121 L CA -0.072 54.910 54.840 0.237 0.000 0.814 121 L CB 2.363 44.664 42.059 0.404 0.000 1.257 121 L HN 0.552 nan 8.230 nan 0.000 0.424 122 S N 4.865 120.697 115.700 0.219 0.000 2.456 122 S HA 0.698 5.168 4.470 -0.000 0.000 0.316 122 S C -0.813 173.929 174.600 0.236 0.000 1.089 122 S CA -0.448 57.854 58.200 0.169 0.000 1.101 122 S CB 0.602 63.842 63.200 0.066 0.000 0.995 122 S HN 0.495 nan 8.310 nan 0.000 0.468 123 F N -0.107 119.863 119.950 0.034 0.000 2.654 123 F HA 0.742 5.269 4.527 0.000 0.000 0.334 123 F C -0.642 175.172 175.800 0.023 0.000 1.078 123 F CA -1.918 56.095 58.000 0.022 0.000 0.986 123 F CB 0.677 39.684 39.000 0.012 0.000 1.362 123 F HN 0.259 nan 8.300 nan 0.000 0.498 124 M N 2.357 121.993 119.600 0.060 0.000 2.146 124 M HA 0.450 4.930 4.480 -0.000 0.000 0.352 124 M C -0.946 175.304 176.300 -0.083 0.000 1.343 124 M CA -0.101 55.174 55.300 -0.042 0.000 1.115 124 M CB 0.817 33.447 32.600 0.049 0.000 1.657 124 M HN 0.729 nan 8.290 nan 0.000 0.471 125 c N 3.157 121.649 118.600 -0.179 0.000 3.094 125 c HA 0.203 4.773 4.570 -0.000 0.000 0.414 125 c C -1.250 172.783 174.090 -0.094 0.000 0.993 125 c CA -0.955 55.305 56.329 -0.116 0.000 1.217 125 c CB 1.479 43.888 42.510 -0.168 0.000 1.603 125 c HN 0.891 nan 8.230 nan 0.000 0.564 126 D N 5.905 126.276 120.400 -0.048 0.000 2.336 126 D HA 0.310 4.950 4.640 -0.000 0.000 0.249 126 D C -1.595 174.670 176.300 -0.059 0.000 1.213 126 D CA -1.137 52.835 54.000 -0.046 0.000 0.870 126 D CB 1.531 42.312 40.800 -0.032 0.000 1.076 126 D HN 0.470 nan 8.370 nan 0.000 0.483 127 P HA 0.070 nan 4.420 nan 0.000 0.257 127 P C -0.039 177.203 177.300 -0.096 0.000 1.325 127 P CA -0.098 62.949 63.100 -0.089 0.000 0.850 127 P CB -0.225 31.446 31.700 -0.048 0.000 1.324 128 T N -2.102 112.410 114.554 -0.069 0.000 2.799 128 T HA 0.448 4.798 4.350 -0.000 0.000 0.296 128 T C 1.192 175.844 174.700 -0.080 0.000 0.947 128 T CA 0.498 62.563 62.100 -0.058 0.000 1.141 128 T CB 0.306 69.151 68.868 -0.038 0.000 0.891 128 T HN 0.263 nan 8.240 nan 0.000 0.533 129 G N 1.636 110.388 108.800 -0.080 0.000 2.318 129 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.172 129 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.172 129 G C 0.681 175.509 174.900 -0.119 0.000 1.002 129 G CA 0.090 45.135 45.100 -0.091 0.000 0.697 129 G HN 0.925 nan 8.290 nan 0.000 0.483 130 V N 2.172 122.003 119.914 -0.138 0.000 2.379 130 V HA 0.055 4.175 4.120 -0.000 0.000 0.245 130 V C 2.125 178.215 176.094 -0.007 0.000 1.044 130 V CA 2.988 65.204 62.300 -0.141 0.000 1.036 130 V CB -0.139 31.585 31.823 -0.164 0.000 0.664 130 V HN 0.596 nan 8.190 nan 0.000 0.453 131 D N -0.002 120.406 120.400 0.014 0.000 2.395 131 D HA 0.081 4.721 4.640 -0.000 0.000 0.250 131 D C 0.611 176.919 176.300 0.013 0.000 1.203 131 D CA 0.610 54.631 54.000 0.035 0.000 0.872 131 D CB -0.133 40.688 40.800 0.034 0.000 0.941 131 D HN 0.415 nan 8.370 nan 0.000 0.504 132 S N -1.244 114.454 115.700 -0.003 0.000 2.751 132 S HA 0.314 4.784 4.470 -0.000 0.000 0.310 132 S C 0.663 175.259 174.600 -0.007 0.000 1.128 132 S CA -0.762 57.431 58.200 -0.011 0.000 0.931 132 S CB 1.686 64.869 63.200 -0.027 0.000 1.177 132 S HN 0.093 nan 8.310 nan 0.000 0.530 133 E N -0.300 119.895 120.200 -0.009 0.000 2.190 133 E HA -0.008 4.342 4.350 -0.000 0.000 0.191 133 E C 1.140 177.733 176.600 -0.013 0.000 0.978 133 E CA 0.672 57.069 56.400 -0.005 0.000 0.839 133 E CB -0.024 29.674 29.700 -0.003 0.000 0.787 133 E HN 0.660 nan 8.360 nan 0.000 0.473 134 E N -0.078 120.108 120.200 -0.024 0.000 2.152 134 E HA 0.089 4.439 4.350 -0.000 0.000 0.192 134 E C 0.861 177.431 176.600 -0.050 0.000 0.983 134 E CA 0.805 57.187 56.400 -0.031 0.000 0.818 134 E CB 0.067 29.747 29.700 -0.033 0.000 0.758 134 E HN 0.377 nan 8.360 nan 0.000 0.467 135 G N -0.811 107.945 108.800 -0.073 0.000 2.587 135 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.212 135 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.212 135 G C -0.890 173.887 174.900 -0.207 0.000 1.327 135 G CA -0.458 44.557 45.100 -0.141 0.000 0.898 135 G HN 0.411 nan 8.290 nan 0.000 0.551 136 V N -0.693 119.000 119.914 -0.369 0.000 3.078 136 V HA 0.891 5.011 4.120 -0.000 0.000 0.311 136 V C -0.291 175.611 176.094 -0.320 0.000 1.138 136 V CA 0.335 62.422 62.300 -0.356 0.000 1.007 136 V CB 2.407 33.968 31.823 -0.435 0.000 1.045 136 V HN 1.547 nan 8.190 nan 0.000 0.432 137 T N 3.675 118.142 114.554 -0.144 0.000 2.847 137 T HA 0.503 4.853 4.350 -0.000 0.000 0.291 137 T C -0.718 174.021 174.700 0.065 0.000 0.998 137 T CA -0.239 61.851 62.100 -0.017 0.000 0.967 137 T CB 0.792 69.657 68.868 -0.005 0.000 0.954 137 T HN 0.792 nan 8.240 nan 0.000 0.441 138 c N 2.710 121.421 118.600 0.186 0.000 2.397 138 c HA 1.002 5.572 4.570 -0.000 0.000 0.343 138 c C 0.457 174.675 174.090 0.213 0.000 1.188 138 c CA -0.550 55.945 56.329 0.276 0.000 1.992 138 c CB 0.652 43.469 42.510 0.512 0.000 2.358 138 c HN 1.060 nan 8.230 nan 0.000 0.518 139 A N 1.173 124.122 122.820 0.215 0.000 2.520 139 A HA 0.832 5.152 4.320 -0.000 0.000 0.298 139 A C -1.384 176.232 177.584 0.055 0.000 1.051 139 A CA -0.439 51.648 52.037 0.082 0.000 0.690 139 A CB 1.545 20.585 19.000 0.067 0.000 1.281 139 A HN 1.375 nan 8.150 nan 0.000 0.402 140 V N 2.148 122.005 119.914 -0.095 0.000 2.777 140 V HA 0.572 4.692 4.120 -0.000 0.000 0.306 140 V C -1.095 174.954 176.094 -0.075 0.000 1.112 140 V CA -0.678 61.531 62.300 -0.151 0.000 0.917 140 V CB 1.890 33.426 31.823 -0.479 0.000 1.018 140 V HN 0.909 nan 8.190 nan 0.000 0.426 141 K N 5.535 125.902 120.400 -0.054 0.000 2.130 141 K HA 0.614 4.934 4.320 -0.000 0.000 0.268 141 K C -1.414 175.030 176.600 -0.261 0.000 0.983 141 K CA -0.183 56.107 56.287 0.004 0.000 0.893 141 K CB 1.669 34.246 32.500 0.128 0.000 1.066 141 K HN 0.591 nan 8.250 nan 0.000 0.450 142 F N 0.261 120.080 119.950 -0.217 0.000 2.508 142 F HA 0.610 5.137 4.527 0.000 0.000 0.325 142 F C 0.707 176.280 175.800 -0.378 0.000 1.090 142 F CA -0.336 57.487 58.000 -0.294 0.000 0.945 142 F CB 2.476 41.461 39.000 -0.026 0.000 1.156 142 F HN 0.625 nan 8.300 nan 0.000 0.463 143 G N 0.477 109.046 108.800 -0.384 0.000 2.523 143 G HA2 0.371 4.331 3.960 -0.000 0.000 0.291 143 G HA3 0.371 4.331 3.960 -0.000 0.000 0.291 143 G C -1.559 173.390 174.900 0.083 0.000 1.450 143 G CA -0.895 44.144 45.100 -0.102 0.000 0.790 143 G HN 0.626 nan 8.290 nan 0.000 0.496 144 S N -0.554 115.300 115.700 0.257 0.000 2.563 144 S HA 0.077 4.547 4.470 -0.000 0.000 0.284 144 S C 0.978 175.859 174.600 0.468 0.000 1.331 144 S CA 0.040 58.451 58.200 0.351 0.000 1.047 144 S CB 0.315 63.741 63.200 0.377 0.000 0.859 144 S HN 0.590 nan 8.310 nan 0.000 0.514 145 W N 3.763 125.206 121.300 0.239 0.000 2.523 145 W HA 0.029 4.689 4.660 0.000 0.000 0.278 145 W C 1.352 177.931 176.519 0.099 0.000 1.236 145 W CA 1.323 58.789 57.345 0.203 0.000 1.306 145 W CB 0.087 29.619 29.460 0.120 0.000 1.101 145 W HN 0.733 nan 8.180 nan 0.000 0.577 146 V N -3.659 116.358 119.914 0.172 0.000 3.562 146 V HA 0.249 4.369 4.120 -0.000 0.000 0.270 146 V C -0.370 175.659 176.094 -0.108 0.000 1.418 146 V CA -0.076 62.188 62.300 -0.061 0.000 1.033 146 V CB -0.738 30.979 31.823 -0.178 0.000 0.820 146 V HN -0.088 nan 8.190 nan 0.000 0.441 147 Y N 3.226 123.633 120.300 0.179 0.000 2.326 147 Y HA 0.686 5.236 4.550 0.000 0.000 0.337 147 Y C 1.247 177.237 175.900 0.149 0.000 1.023 147 Y CA -0.075 58.120 58.100 0.159 0.000 1.143 147 Y CB 1.378 39.939 38.460 0.168 0.000 1.183 147 Y HN 0.360 nan 8.280 nan 0.000 0.485 148 S N 1.021 116.861 115.700 0.234 0.000 2.640 148 S HA 0.249 4.719 4.470 -0.000 0.000 0.262 148 S C 1.600 176.162 174.600 -0.064 0.000 1.232 148 S CA -0.242 57.926 58.200 -0.053 0.000 0.988 148 S CB 0.654 63.617 63.200 -0.397 0.000 1.034 148 S HN 0.884 nan 8.310 nan 0.000 0.569 149 G N -0.540 108.075 108.800 -0.309 0.000 2.471 149 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.219 149 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.219 149 G C 0.725 175.600 174.900 -0.042 0.000 1.125 149 G CA 0.224 45.210 45.100 -0.189 0.000 0.775 149 G HN 0.579 nan 8.290 nan 0.000 0.548 150 F N 0.727 120.625 119.950 -0.086 0.000 2.558 150 F HA 0.208 4.735 4.527 -0.000 0.000 0.298 150 F C 2.351 178.153 175.800 0.002 0.000 1.119 150 F CA 0.367 58.345 58.000 -0.036 0.000 1.451 150 F CB 0.175 39.151 39.000 -0.039 0.000 1.091 150 F HN 0.283 nan 8.300 nan 0.000 0.563 151 E N -0.897 119.430 120.200 0.213 0.000 2.364 151 E HA 0.268 4.618 4.350 -0.000 0.000 0.203 151 E C 0.192 176.810 176.600 0.031 0.000 0.888 151 E CA 0.341 56.822 56.400 0.135 0.000 0.989 151 E CB 1.021 30.886 29.700 0.275 0.000 0.985 151 E HN 0.092 nan 8.360 nan 0.000 0.499 152 I N 1.911 122.527 120.570 0.075 0.000 2.468 152 I HA 0.182 4.352 4.170 -0.000 0.000 0.284 152 I C -1.282 174.881 176.117 0.076 0.000 1.038 152 I CA -0.863 60.471 61.300 0.057 0.000 1.083 152 I CB 1.812 39.857 38.000 0.076 0.000 1.223 152 I HN -0.089 nan 8.210 nan 0.000 0.443 153 D N 6.821 127.261 120.400 0.068 0.000 2.365 153 D HA 0.268 4.908 4.640 -0.000 0.000 0.237 153 D C -0.870 175.470 176.300 0.065 0.000 1.190 153 D CA -0.247 53.791 54.000 0.062 0.000 0.867 153 D CB 0.989 41.826 40.800 0.061 0.000 1.050 153 D HN 0.212 nan 8.370 nan 0.000 0.491 154 L N 4.361 125.624 121.223 0.065 0.000 2.261 154 L HA 0.405 4.745 4.340 -0.000 0.000 0.289 154 L C -0.417 176.483 176.870 0.051 0.000 1.059 154 L CA 0.066 54.946 54.840 0.067 0.000 0.816 154 L CB 0.324 42.432 42.059 0.081 0.000 1.191 154 L HN 0.311 nan 8.230 nan 0.000 0.431 155 K N 2.233 122.659 120.400 0.043 0.000 2.306 155 K HA 0.823 5.143 4.320 -0.000 0.000 0.236 155 K C -0.794 175.812 176.600 0.011 0.000 1.013 155 K CA -0.808 55.496 56.287 0.030 0.000 0.857 155 K CB 2.079 34.597 32.500 0.031 0.000 1.214 155 K HN 0.633 nan 8.250 nan 0.000 0.449 156 T N -2.186 112.371 114.554 0.006 0.000 2.971 156 T HA 0.182 4.532 4.350 -0.000 0.000 0.304 156 T C 0.032 174.730 174.700 -0.003 0.000 1.038 156 T CA -0.808 61.286 62.100 -0.010 0.000 1.007 156 T CB 1.403 70.268 68.868 -0.006 0.000 1.055 156 T HN 0.368 nan 8.240 nan 0.000 0.451 157 D N 1.440 121.834 120.400 -0.010 0.000 2.190 157 D HA -0.005 4.635 4.640 -0.000 0.000 0.200 157 D C 0.881 177.181 176.300 -0.001 0.000 0.992 157 D CA 1.786 55.782 54.000 -0.006 0.000 0.854 157 D CB 0.287 41.081 40.800 -0.011 0.000 0.936 157 D HN 0.796 nan 8.370 nan 0.000 0.462 158 T N -1.269 113.286 114.554 0.001 0.000 2.932 158 T HA 0.159 4.509 4.350 -0.000 0.000 0.318 158 T C -0.852 173.854 174.700 0.010 0.000 1.265 158 T CA -0.815 61.288 62.100 0.006 0.000 1.036 158 T CB 1.531 70.402 68.868 0.005 0.000 1.209 158 T HN -0.350 nan 8.240 nan 0.000 0.484 159 D N 1.861 122.267 120.400 0.010 0.000 2.349 159 D HA 0.092 4.732 4.640 -0.000 0.000 0.224 159 D C 0.272 176.577 176.300 0.009 0.000 1.029 159 D CA 0.470 54.477 54.000 0.012 0.000 0.879 159 D CB 0.399 41.205 40.800 0.010 0.000 0.906 159 D HN 0.394 nan 8.370 nan 0.000 0.528 160 Q N 0.815 120.620 119.800 0.009 0.000 2.303 160 Q HA 0.258 4.598 4.340 -0.000 0.000 0.257 160 Q C -0.169 175.838 176.000 0.011 0.000 0.941 160 Q CA -0.497 55.309 55.803 0.004 0.000 0.931 160 Q CB 2.512 31.252 28.738 0.003 0.000 1.215 160 Q HN -0.069 nan 8.270 nan 0.000 0.437 161 V N 3.033 122.947 119.914 0.001 0.000 2.572 161 V HA -0.040 4.080 4.120 -0.000 0.000 0.291 161 V C 0.610 176.715 176.094 0.018 0.000 1.039 161 V CA -0.226 62.082 62.300 0.013 0.000 1.055 161 V CB 0.967 32.766 31.823 -0.040 0.000 0.969 161 V HN 0.647 nan 8.190 nan 0.000 0.482 162 D N 4.336 124.762 120.400 0.044 0.000 2.434 162 D HA 0.067 4.707 4.640 -0.000 0.000 0.252 162 D C 0.397 176.725 176.300 0.047 0.000 1.185 162 D CA 0.420 54.447 54.000 0.045 0.000 0.886 162 D CB 0.911 41.749 40.800 0.062 0.000 1.148 162 D HN 0.478 nan 8.370 nan 0.000 0.483 163 L N 2.905 124.151 121.223 0.039 0.000 2.906 163 L HA -0.003 4.337 4.340 -0.000 0.000 0.255 163 L C 2.083 179.005 176.870 0.088 0.000 1.166 163 L CA -0.086 54.788 54.840 0.056 0.000 0.977 163 L CB 0.226 42.278 42.059 -0.012 0.000 1.313 163 L HN 0.339 nan 8.230 nan 0.000 0.549 164 S N -1.140 114.600 115.700 0.067 0.000 2.507 164 S HA -0.120 4.350 4.470 -0.000 0.000 0.235 164 S C 1.586 176.230 174.600 0.074 0.000 0.988 164 S CA 0.925 59.164 58.200 0.064 0.000 0.944 164 S CB -0.171 63.060 63.200 0.051 0.000 0.762 164 S HN 0.431 nan 8.310 nan 0.000 0.526 165 S N -0.567 115.179 115.700 0.078 0.000 2.664 165 S HA 0.292 4.762 4.470 -0.000 0.000 0.245 165 S C -0.140 174.508 174.600 0.079 0.000 1.019 165 S CA -0.918 57.317 58.200 0.058 0.000 0.996 165 S CB -0.638 62.567 63.200 0.008 0.000 0.878 165 S HN 0.440 nan 8.310 nan 0.000 0.493 166 Y N 3.062 123.369 120.300 0.011 0.000 2.717 166 Y HA 0.224 4.774 4.550 0.000 0.000 0.330 166 Y C 0.267 176.218 175.900 0.084 0.000 1.217 166 Y CA -0.649 57.471 58.100 0.033 0.000 1.506 166 Y CB 0.058 38.532 38.460 0.022 0.000 1.268 166 Y HN 0.440 nan 8.280 nan 0.000 0.561 167 Y N 5.835 125.763 120.300 -0.619 0.000 2.805 167 Y HA 0.088 4.638 4.550 0.000 0.000 0.331 167 Y C 0.959 176.734 175.900 -0.208 0.000 1.241 167 Y CA -0.060 57.813 58.100 -0.378 0.000 1.546 167 Y CB 0.530 38.757 38.460 -0.389 0.000 1.248 167 Y HN 0.772 nan 8.280 nan 0.000 0.559 168 A N 3.485 126.018 122.820 -0.477 0.000 2.066 168 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 168 A C 1.734 178.997 177.584 -0.536 0.000 1.157 168 A CA 1.423 53.239 52.037 -0.367 0.000 0.670 168 A CB -0.252 18.622 19.000 -0.211 0.000 0.804 168 A HN 0.624 nan 8.150 nan 0.000 0.453 169 S N -0.105 114.899 115.700 -1.159 0.000 2.574 169 S HA 0.216 4.686 4.470 -0.000 0.000 0.242 169 S C 0.624 174.904 174.600 -0.533 0.000 0.982 169 S CA 0.027 57.787 58.200 -0.734 0.000 0.977 169 S CB -0.182 62.702 63.200 -0.527 0.000 0.814 169 S HN 0.533 nan 8.310 nan 0.000 0.464 170 S N 1.728 117.152 115.700 -0.459 0.000 2.560 170 S HA 0.042 4.512 4.470 -0.000 0.000 0.276 170 S C 1.285 175.858 174.600 -0.044 0.000 1.350 170 S CA 0.117 58.300 58.200 -0.028 0.000 1.024 170 S CB 0.595 63.770 63.200 -0.043 0.000 0.864 170 S HN 0.532 nan 8.310 nan 0.000 0.536 171 K N 1.559 121.890 120.400 -0.115 0.000 2.361 171 K HA 0.070 4.390 4.320 -0.000 0.000 0.196 171 K C -0.642 175.654 176.600 -0.507 0.000 1.039 171 K CA 0.469 56.526 56.287 -0.384 0.000 1.001 171 K CB 0.073 32.206 32.500 -0.612 0.000 0.795 171 K HN 0.672 nan 8.250 nan 0.000 0.495 172 Y N 1.280 121.699 120.300 0.199 0.000 2.487 172 Y HA 0.236 4.786 4.550 -0.000 0.000 0.337 172 Y C -0.561 175.481 175.900 0.236 0.000 1.076 172 Y CA -1.340 56.908 58.100 0.246 0.000 1.115 172 Y CB 1.354 40.003 38.460 0.314 0.000 1.235 172 Y HN 0.009 nan 8.280 nan 0.000 0.468 173 E N 1.772 122.170 120.200 0.330 0.000 2.158 173 E HA 0.488 4.838 4.350 -0.000 0.000 0.271 173 E C -1.257 175.423 176.600 0.133 0.000 0.911 173 E CA -0.795 55.707 56.400 0.170 0.000 0.767 173 E CB 1.409 31.172 29.700 0.105 0.000 1.120 173 E HN 0.325 nan 8.360 nan 0.000 0.405 174 I N 4.578 125.117 120.570 -0.052 0.000 2.471 174 I HA 0.008 4.178 4.170 -0.000 0.000 0.286 174 I C 0.991 177.091 176.117 -0.027 0.000 1.079 174 I CA -0.174 61.078 61.300 -0.080 0.000 1.398 174 I CB 0.454 38.248 38.000 -0.344 0.000 1.403 174 I HN 0.840 nan 8.210 nan 0.000 0.530 175 L N 4.542 125.779 121.223 0.024 0.000 2.298 175 L HA 0.098 4.438 4.340 -0.000 0.000 0.209 175 L C 0.513 177.379 176.870 -0.007 0.000 1.084 175 L CA 0.473 55.319 54.840 0.009 0.000 0.816 175 L CB -0.181 41.889 42.059 0.018 0.000 0.967 175 L HN 0.768 nan 8.230 nan 0.000 0.460 176 S N -0.707 114.991 115.700 -0.004 0.000 2.542 176 S HA 0.773 5.243 4.470 -0.000 0.000 0.276 176 S C -0.920 173.666 174.600 -0.022 0.000 1.148 176 S CA -0.520 57.670 58.200 -0.016 0.000 0.886 176 S CB 2.312 65.508 63.200 -0.006 0.000 1.109 176 S HN 0.086 nan 8.310 nan 0.000 0.458 177 A N 1.884 124.677 122.820 -0.046 0.000 2.530 177 A HA 0.817 5.137 4.320 -0.000 0.000 0.279 177 A C -0.156 177.392 177.584 -0.060 0.000 1.109 177 A CA -0.375 51.621 52.037 -0.068 0.000 0.763 177 A CB 0.710 19.646 19.000 -0.108 0.000 1.257 177 A HN 1.520 nan 8.150 nan 0.000 0.424 178 T N -0.437 114.083 114.554 -0.056 0.000 2.926 178 T HA 0.761 5.111 4.350 -0.000 0.000 0.289 178 T C -0.631 174.039 174.700 -0.049 0.000 1.054 178 T CA -0.665 61.412 62.100 -0.038 0.000 1.015 178 T CB 1.672 70.530 68.868 -0.018 0.000 1.167 178 T HN 0.900 nan 8.240 nan 0.000 0.526 179 Q N 0.290 120.083 119.800 -0.011 0.000 3.021 179 Q HA 0.430 4.770 4.340 -0.000 0.000 0.234 179 Q C -1.441 174.578 176.000 0.032 0.000 0.930 179 Q CA -0.792 55.021 55.803 0.016 0.000 0.714 179 Q CB 0.690 29.484 28.738 0.094 0.000 1.325 179 Q HN 0.596 nan 8.270 nan 0.000 0.473 180 T N 1.877 116.448 114.554 0.028 0.000 2.767 180 T HA 0.341 4.691 4.350 -0.000 0.000 0.288 180 T C -0.179 174.546 174.700 0.042 0.000 0.963 180 T CA -0.677 61.441 62.100 0.030 0.000 1.019 180 T CB 1.176 70.058 68.868 0.023 0.000 0.923 180 T HN 0.559 nan 8.240 nan 0.000 0.468 181 R N 3.031 123.554 120.500 0.038 0.000 2.401 181 R HA 0.181 4.521 4.340 -0.000 0.000 0.299 181 R C -0.618 175.705 176.300 0.038 0.000 1.064 181 R CA 0.074 56.200 56.100 0.042 0.000 1.000 181 R CB 0.320 30.642 30.300 0.036 0.000 0.973 181 R HN 0.619 nan 8.270 nan 0.000 0.438 182 Q N 3.441 123.267 119.800 0.043 0.000 2.290 182 Q HA 0.297 4.637 4.340 -0.000 0.000 0.269 182 Q C -1.369 174.643 176.000 0.019 0.000 1.016 182 Q CA -0.870 54.953 55.803 0.033 0.000 0.754 182 Q CB 2.848 31.610 28.738 0.040 0.000 1.247 182 Q HN 0.410 nan 8.270 nan 0.000 0.451 183 V N 3.634 123.548 119.914 0.001 0.000 2.364 183 V HA 0.167 4.287 4.120 -0.000 0.000 0.272 183 V C -0.102 175.925 176.094 -0.112 0.000 1.036 183 V CA -0.601 61.670 62.300 -0.048 0.000 0.880 183 V CB 1.173 32.985 31.823 -0.018 0.000 0.991 183 V HN 0.651 nan 8.190 nan 0.000 0.460 184 Q N 3.273 122.939 119.800 -0.225 0.000 2.261 184 Q HA 0.425 4.765 4.340 -0.000 0.000 0.252 184 Q C -0.765 174.861 176.000 -0.623 0.000 0.915 184 Q CA -0.169 55.379 55.803 -0.425 0.000 0.915 184 Q CB 1.418 29.790 28.738 -0.610 0.000 1.204 184 Q HN 0.741 nan 8.270 nan 0.000 0.421 185 H N 1.639 120.460 119.070 -0.414 0.000 2.716 185 H HA 0.266 4.822 4.556 0.000 0.000 0.260 185 H C -1.074 174.123 175.328 -0.218 0.000 1.280 185 H CA -0.273 55.627 56.048 -0.247 0.000 1.506 185 H CB 0.201 29.887 29.762 -0.128 0.000 1.514 185 H HN 0.430 nan 8.280 nan 0.000 0.502 186 Y N 0.448 120.813 120.300 0.108 0.000 2.346 186 Y HA 0.024 4.574 4.550 0.000 0.000 0.330 186 Y C 1.759 177.704 175.900 0.075 0.000 1.178 186 Y CA -0.242 57.900 58.100 0.069 0.000 1.331 186 Y CB 1.019 39.498 38.460 0.032 0.000 1.253 186 Y HN 0.567 nan 8.280 nan 0.000 0.529 187 S N -0.610 115.213 115.700 0.205 0.000 2.469 187 S HA -0.205 4.265 4.470 -0.000 0.000 0.238 187 S C 1.772 176.440 174.600 0.113 0.000 0.998 187 S CA 0.871 59.148 58.200 0.128 0.000 0.957 187 S CB -1.172 62.081 63.200 0.088 0.000 0.764 187 S HN 0.919 nan 8.310 nan 0.000 0.514 188 C N 0.357 119.732 119.300 0.124 0.000 2.450 188 C HA 0.335 4.795 4.460 -0.000 0.000 0.279 188 C C 1.098 176.150 174.990 0.102 0.000 1.335 188 C CA -1.115 57.953 59.018 0.083 0.000 1.749 188 C CB -1.770 25.997 27.740 0.045 0.000 1.963 188 C HN 0.604 nan 8.230 nan 0.000 0.501 189 C N 1.376 120.769 119.300 0.154 0.000 2.547 189 C HA 0.498 4.958 4.460 -0.000 0.000 0.313 189 C C -0.896 174.187 174.990 0.156 0.000 1.191 189 C CA -0.716 58.399 59.018 0.161 0.000 1.474 189 C CB 1.494 29.366 27.740 0.219 0.000 2.081 189 C HN 0.336 nan 8.230 nan 0.000 0.476 190 P HA -0.091 nan 4.420 nan 0.000 0.217 190 P C 0.346 177.694 177.300 0.081 0.000 1.151 190 P CA 1.355 64.545 63.100 0.151 0.000 0.828 190 P CB 0.033 31.840 31.700 0.179 0.000 0.788 191 E N 2.467 122.645 120.200 -0.037 0.000 2.344 191 E HA 0.155 4.505 4.350 -0.000 0.000 0.270 191 E C -2.427 173.760 176.600 -0.687 0.000 1.021 191 E CA -2.254 53.811 56.400 -0.558 0.000 0.887 191 E CB 0.116 29.552 29.700 -0.440 0.000 0.997 191 E HN 0.209 nan 8.360 nan 0.000 0.429 192 P HA 0.240 nan 4.420 nan 0.000 0.284 192 P C -1.310 175.464 177.300 -0.878 0.000 1.258 192 P CA -0.486 62.060 63.100 -0.923 0.000 0.824 192 P CB 0.404 31.554 31.700 -0.916 0.000 1.038 193 Y N 0.671 120.751 120.300 -0.367 0.000 2.393 193 Y HA 0.500 5.050 4.550 0.000 0.000 0.341 193 Y C 0.584 176.408 175.900 -0.126 0.000 0.988 193 Y CA -0.608 57.400 58.100 -0.154 0.000 1.078 193 Y CB 1.696 40.158 38.460 0.003 0.000 1.203 193 Y HN 0.131 nan 8.280 nan 0.000 0.453 194 I N 3.274 123.898 120.570 0.091 0.000 2.441 194 I HA 0.404 4.574 4.170 -0.000 0.000 0.295 194 I C -1.197 175.008 176.117 0.147 0.000 0.994 194 I CA -0.641 60.704 61.300 0.074 0.000 1.144 194 I CB 1.900 39.923 38.000 0.038 0.000 1.314 194 I HN 0.688 nan 8.210 nan 0.000 0.445 195 D N 4.163 124.637 120.400 0.123 0.000 2.661 195 D HA 0.549 5.189 4.640 -0.000 0.000 0.228 195 D C -1.452 174.912 176.300 0.107 0.000 1.183 195 D CA -0.583 53.499 54.000 0.136 0.000 0.844 195 D CB 2.058 42.974 40.800 0.194 0.000 1.555 195 D HN 0.122 nan 8.370 nan 0.000 0.453 196 V N 1.536 121.524 119.914 0.123 0.000 2.384 196 V HA 0.456 4.576 4.120 -0.000 0.000 0.287 196 V C -0.509 175.679 176.094 0.157 0.000 1.020 196 V CA -0.826 61.548 62.300 0.124 0.000 0.850 196 V CB 1.088 32.981 31.823 0.117 0.000 0.987 196 V HN 0.679 nan 8.190 nan 0.000 0.436 197 N N 4.544 123.305 118.700 0.103 0.000 2.527 197 N HA 0.298 5.038 4.740 -0.000 0.000 0.236 197 N C -0.834 174.688 175.510 0.020 0.000 0.999 197 N CA -0.507 52.592 53.050 0.081 0.000 0.935 197 N CB 1.123 39.648 38.487 0.062 0.000 1.132 197 N HN 0.592 nan 8.380 nan 0.000 0.511 198 L N 4.821 126.029 121.223 -0.025 0.000 2.369 198 L HA 0.424 4.764 4.340 -0.000 0.000 0.279 198 L C -1.126 175.658 176.870 -0.143 0.000 1.108 198 L CA 0.024 54.742 54.840 -0.204 0.000 0.852 198 L CB 0.428 42.183 42.059 -0.507 0.000 1.169 198 L HN 0.278 nan 8.230 nan 0.000 0.452 199 V N 5.820 125.674 119.914 -0.100 0.000 2.604 199 V HA 0.616 4.736 4.120 -0.000 0.000 0.305 199 V C -0.645 175.433 176.094 -0.027 0.000 1.043 199 V CA -0.654 61.625 62.300 -0.035 0.000 0.888 199 V CB 2.103 33.924 31.823 -0.002 0.000 0.995 199 V HN 0.503 nan 8.190 nan 0.000 0.429 200 V N 4.335 124.275 119.914 0.043 0.000 2.488 200 V HA 0.437 4.557 4.120 -0.000 0.000 0.293 200 V C -0.269 175.969 176.094 0.241 0.000 1.027 200 V CA -0.892 61.465 62.300 0.094 0.000 0.862 200 V CB 1.731 33.582 31.823 0.046 0.000 1.008 200 V HN 0.833 nan 8.190 nan 0.000 0.428 201 K N 5.080 125.579 120.400 0.165 0.000 2.183 201 K HA 0.778 5.098 4.320 -0.000 0.000 0.274 201 K C -1.193 175.544 176.600 0.227 0.000 1.009 201 K CA -0.335 56.026 56.287 0.123 0.000 0.888 201 K CB 1.228 33.748 32.500 0.033 0.000 1.078 201 K HN 0.618 nan 8.250 nan 0.000 0.459 202 F N 0.854 120.790 119.950 -0.023 0.000 2.779 202 F HA 0.588 5.115 4.527 -0.000 0.000 0.316 202 F C -1.564 174.256 175.800 0.034 0.000 1.164 202 F CA -1.279 56.720 58.000 -0.002 0.000 0.924 202 F CB 0.941 39.933 39.000 -0.012 0.000 1.348 202 F HN 0.553 nan 8.300 nan 0.000 0.467 203 R N 0.076 120.718 120.500 0.236 0.000 2.692 203 R HA 0.458 4.798 4.340 -0.000 0.000 0.269 203 R C -1.742 174.784 176.300 0.377 0.000 1.030 203 R CA -0.958 55.242 56.100 0.167 0.000 0.882 203 R CB 1.792 32.127 30.300 0.059 0.000 1.250 203 R HN 0.801 nan 8.270 nan 0.000 0.465 204 E N 1.865 122.266 120.200 0.335 0.000 2.418 204 E HA 0.080 4.430 4.350 -0.000 0.000 0.261 204 E C -0.073 176.589 176.600 0.103 0.000 1.070 204 E CA -0.193 56.338 56.400 0.219 0.000 0.931 204 E CB 0.683 30.465 29.700 0.138 0.000 0.954 204 E HN 0.239 nan 8.360 nan 0.000 0.439 205 R N 0.000 120.516 120.500 0.027 0.000 2.786 205 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 205 R CA 0.000 56.110 56.100 0.017 0.000 0.921 205 R CB 0.000 30.293 30.300 -0.012 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535