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 2w8f_1_F 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 0.000 175.977 176.000 -0.038 0.000 1.003 1 Q CA 0.000 55.786 55.803 -0.029 0.000 1.022 1 Q CB 0.000 28.725 28.738 -0.022 0.000 1.108 2 A N 2.464 125.267 122.820 -0.027 0.000 1.884 2 A HA -0.260 4.060 4.320 0.000 0.000 0.219 2 A C 1.923 179.486 177.584 -0.034 0.000 1.197 2 A CA 2.254 54.275 52.037 -0.028 0.000 0.637 2 A CB -0.828 18.160 19.000 -0.020 0.000 0.827 2 A HN 0.496 nan 8.150 nan 0.000 0.450 3 N N -0.643 118.041 118.700 -0.026 0.000 2.171 3 N HA -0.093 4.647 4.740 0.000 0.000 0.184 3 N C 1.660 177.127 175.510 -0.072 0.000 1.021 3 N CA 1.435 54.480 53.050 -0.007 0.000 0.854 3 N CB -0.495 38.007 38.487 0.024 0.000 0.994 3 N HN 0.410 nan 8.380 nan 0.000 0.426 4 L N 1.465 122.611 121.223 -0.129 0.000 2.046 4 L HA -0.007 4.333 4.340 0.000 0.000 0.208 4 L C 2.213 178.898 176.870 -0.309 0.000 1.077 4 L CA 1.330 56.010 54.840 -0.268 0.000 0.747 4 L CB -0.590 41.346 42.059 -0.206 0.000 0.896 4 L HN 0.087 nan 8.230 nan 0.000 0.432 5 M N -1.091 118.401 119.600 -0.181 0.000 2.082 5 M HA -0.279 4.201 4.480 0.000 0.000 0.258 5 M C 2.511 178.714 176.300 -0.162 0.000 1.069 5 M CA 2.010 57.220 55.300 -0.150 0.000 1.102 5 M CB -0.400 32.151 32.600 -0.083 0.000 1.336 5 M HN 0.231 nan 8.290 nan 0.000 0.404 6 R N 0.278 120.707 120.500 -0.118 0.000 2.075 6 R HA -0.164 4.176 4.340 0.000 0.000 0.232 6 R C 2.145 178.357 176.300 -0.146 0.000 1.126 6 R CA 1.259 57.320 56.100 -0.065 0.000 0.963 6 R CB -0.315 30.002 30.300 0.029 0.000 0.858 6 R HN 0.245 nan 8.270 nan 0.000 0.435 7 L N 1.594 122.612 121.223 -0.342 0.000 1.989 7 L HA -0.186 4.154 4.340 0.000 0.000 0.211 7 L C 1.808 178.196 176.870 -0.803 0.000 1.071 7 L CA 1.935 56.259 54.840 -0.861 0.000 0.749 7 L CB -0.411 40.862 42.059 -1.311 0.000 0.890 7 L HN 0.033 nan 8.230 nan 0.000 0.431 8 K N -1.095 118.859 120.400 -0.744 0.000 2.063 8 K HA -0.174 4.146 4.320 0.000 0.000 0.208 8 K C 2.362 178.715 176.600 -0.412 0.000 1.048 8 K CA 1.538 57.415 56.287 -0.683 0.000 0.928 8 K CB -0.361 31.905 32.500 -0.391 0.000 0.713 8 K HN 0.397 nan 8.250 nan 0.000 0.442 9 S N 1.108 116.661 115.700 -0.244 0.000 2.356 9 S HA -0.167 4.303 4.470 0.000 0.000 0.223 9 S C 1.363 175.891 174.600 -0.120 0.000 1.032 9 S CA 1.666 59.800 58.200 -0.112 0.000 1.005 9 S CB -0.265 62.894 63.200 -0.070 0.000 0.867 9 S HN 0.210 nan 8.310 nan 0.000 0.449 10 D N 1.106 121.409 120.400 -0.162 0.000 2.149 10 D HA -0.048 4.592 4.640 0.000 0.000 0.198 10 D C 1.837 178.044 176.300 -0.155 0.000 0.990 10 D CA 0.878 54.813 54.000 -0.109 0.000 0.839 10 D CB -0.281 40.492 40.800 -0.045 0.000 0.948 10 D HN 0.391 nan 8.370 nan 0.000 0.460 11 L N -1.107 119.899 121.223 -0.362 0.000 2.162 11 L HA -0.020 4.320 4.340 0.000 0.000 0.205 11 L C 1.474 178.241 176.870 -0.171 0.000 1.086 11 L CA 0.616 55.210 54.840 -0.409 0.000 0.778 11 L CB 0.015 41.562 42.059 -0.853 0.000 0.928 11 L HN -0.031 nan 8.230 nan 0.000 0.446 12 F N -1.364 118.585 119.950 -0.001 0.000 2.727 12 F HA 0.161 4.688 4.527 0.000 0.000 0.302 12 F C 1.807 177.621 175.800 0.023 0.000 1.107 12 F CA -0.124 57.892 58.000 0.026 0.000 1.277 12 F CB -0.266 38.745 39.000 0.018 0.000 1.079 12 F HN 0.002 nan 8.300 nan 0.000 0.594 13 N N -0.278 118.523 118.700 0.168 0.000 2.460 13 N HA 0.088 4.828 4.740 0.000 0.000 0.193 13 N C 1.683 177.237 175.510 0.073 0.000 1.080 13 N CA 0.362 53.475 53.050 0.106 0.000 0.869 13 N CB 0.022 38.550 38.487 0.068 0.000 1.201 13 N HN 0.111 nan 8.380 nan 0.000 0.457 14 R N 0.278 120.811 120.500 0.055 0.000 2.200 14 R HA 0.245 4.585 4.340 0.000 0.000 0.208 14 R C -0.029 176.307 176.300 0.060 0.000 1.033 14 R CA 0.434 56.561 56.100 0.045 0.000 1.000 14 R CB 0.170 30.488 30.300 0.030 0.000 0.906 14 R HN -0.016 nan 8.270 nan 0.000 0.462 15 S N 1.341 117.091 115.700 0.084 0.000 2.501 15 S HA 0.412 4.882 4.470 0.000 0.000 0.301 15 S C -2.303 172.368 174.600 0.119 0.000 1.096 15 S CA -1.344 56.916 58.200 0.100 0.000 1.063 15 S CB 2.082 65.351 63.200 0.116 0.000 1.042 15 S HN -0.064 nan 8.310 nan 0.000 0.494 16 P HA 0.129 nan 4.420 nan 0.000 0.271 16 P C -0.079 177.308 177.300 0.144 0.000 1.233 16 P CA -0.452 62.710 63.100 0.104 0.000 0.789 16 P CB 0.397 32.144 31.700 0.079 0.000 0.951 17 M N 1.254 120.939 119.600 0.141 0.000 2.207 17 M HA 0.079 4.559 4.480 0.000 0.000 0.311 17 M C -0.197 176.227 176.300 0.207 0.000 1.127 17 M CA -0.311 55.104 55.300 0.192 0.000 1.181 17 M CB 0.145 32.848 32.600 0.171 0.000 1.409 17 M HN 0.307 nan 8.290 nan 0.000 0.461 18 Y N 5.272 125.646 120.300 0.123 0.000 2.544 18 Y HA 0.209 4.759 4.550 0.000 0.000 0.330 18 Y C -1.797 174.103 175.900 0.001 0.000 1.136 18 Y CA -1.755 56.363 58.100 0.030 0.000 1.417 18 Y CB 0.336 38.795 38.460 -0.003 0.000 1.229 18 Y HN 0.426 nan 8.280 nan 0.000 0.532 19 P HA 0.221 nan 4.420 nan 0.000 0.253 19 P C -0.013 176.947 177.300 -0.567 0.000 1.260 19 P CA 0.952 63.827 63.100 -0.374 0.000 0.800 19 P CB -0.100 31.462 31.700 -0.230 0.000 1.162 20 G N 1.462 109.391 108.800 -1.452 0.000 2.690 20 G HA2 -0.089 3.871 3.960 0.000 0.000 0.686 20 G HA3 -0.089 3.871 3.960 0.000 0.000 0.686 20 G C -3.147 171.248 174.900 -0.842 0.000 1.277 20 G CA -0.860 43.563 45.100 -1.128 0.000 0.799 20 G HN 0.065 nan 8.290 nan 0.000 0.613 21 P HA 0.471 nan 4.420 nan 0.000 0.274 21 P C 0.395 177.643 177.300 -0.087 0.000 1.246 21 P CA 0.449 63.391 63.100 -0.263 0.000 0.795 21 P CB 1.139 32.670 31.700 -0.282 0.000 1.006 22 T N -3.164 111.373 114.554 -0.029 0.000 2.888 22 T HA 0.360 4.710 4.350 0.000 0.000 0.288 22 T C 1.217 175.939 174.700 0.036 0.000 1.063 22 T CA -0.829 61.290 62.100 0.032 0.000 1.010 22 T CB 1.542 70.415 68.868 0.008 0.000 1.214 22 T HN 0.435 nan 8.240 nan 0.000 0.533 23 K N 0.067 120.494 120.400 0.044 0.000 2.097 23 K HA -0.095 4.225 4.320 0.000 0.000 0.206 23 K C 0.749 177.324 176.600 -0.042 0.000 1.049 23 K CA 1.427 57.722 56.287 0.012 0.000 0.933 23 K CB -0.367 32.117 32.500 -0.025 0.000 0.717 23 K HN 0.411 nan 8.250 nan 0.000 0.442 24 D N 0.909 121.288 120.400 -0.035 0.000 2.363 24 D HA -0.029 4.611 4.640 0.000 0.000 0.226 24 D C -0.225 176.061 176.300 -0.023 0.000 1.020 24 D CA 0.819 54.795 54.000 -0.039 0.000 0.892 24 D CB 0.188 40.970 40.800 -0.031 0.000 0.900 24 D HN 0.219 nan 8.370 nan 0.000 0.531 25 D N -0.221 120.171 120.400 -0.012 0.000 3.407 25 D HA 0.113 4.753 4.640 0.000 0.000 0.291 25 D C -2.614 173.685 176.300 -0.002 0.000 1.309 25 D CA -1.141 52.857 54.000 -0.003 0.000 0.747 25 D CB 1.397 42.198 40.800 0.002 0.000 1.343 25 D HN -0.011 nan 8.370 nan 0.000 0.631 26 P HA 0.388 nan 4.420 nan 0.000 0.277 26 P C -0.476 176.817 177.300 -0.011 0.000 1.271 26 P CA -0.677 62.424 63.100 0.002 0.000 0.795 26 P CB 1.681 33.400 31.700 0.032 0.000 1.101 27 L N -0.961 120.249 121.223 -0.022 0.000 2.422 27 L HA 0.446 4.786 4.340 0.000 0.000 0.264 27 L C -0.749 176.137 176.870 0.026 0.000 0.984 27 L CA -0.331 54.501 54.840 -0.015 0.000 0.819 27 L CB 2.280 44.291 42.059 -0.081 0.000 1.330 27 L HN 0.253 nan 8.230 nan 0.000 0.410 28 T N 2.916 117.506 114.554 0.060 0.000 2.767 28 T HA 0.495 4.846 4.350 0.000 0.000 0.284 28 T C -0.581 174.203 174.700 0.140 0.000 0.973 28 T CA -0.293 61.855 62.100 0.080 0.000 0.996 28 T CB 1.474 70.381 68.868 0.065 0.000 0.927 28 T HN 0.235 nan 8.240 nan 0.000 0.456 29 V N 4.100 124.094 119.914 0.134 0.000 2.417 29 V HA 0.403 4.523 4.120 0.000 0.000 0.291 29 V C 0.415 176.586 176.094 0.129 0.000 1.024 29 V CA -0.742 61.670 62.300 0.186 0.000 0.861 29 V CB 1.798 33.709 31.823 0.146 0.000 0.985 29 V HN 0.935 nan 8.190 nan 0.000 0.436 30 T N 6.405 121.038 114.554 0.132 0.000 2.799 30 T HA 0.644 4.994 4.350 0.000 0.000 0.286 30 T C -0.568 174.143 174.700 0.019 0.000 0.973 30 T CA -0.216 61.921 62.100 0.061 0.000 1.035 30 T CB 1.209 70.101 68.868 0.040 0.000 0.932 30 T HN 0.292 nan 8.240 nan 0.000 0.469 31 L N 2.470 123.667 121.223 -0.044 0.000 2.362 31 L HA 0.854 5.194 4.340 0.000 0.000 0.271 31 L C 0.084 176.812 176.870 -0.237 0.000 1.002 31 L CA 0.014 54.748 54.840 -0.177 0.000 0.818 31 L CB 1.975 43.934 42.059 -0.166 0.000 1.298 31 L HN 0.851 nan 8.230 nan 0.000 0.420 32 G N 2.083 110.623 108.800 -0.433 0.000 2.742 32 G HA2 0.568 4.528 3.960 0.000 0.000 0.296 32 G HA3 0.568 4.528 3.960 0.000 0.000 0.296 32 G C -1.990 172.570 174.900 -0.567 0.000 1.436 32 G CA -0.381 44.519 45.100 -0.335 0.000 0.928 32 G HN 0.202 nan 8.290 nan 0.000 0.520 33 F N 0.516 120.399 119.950 -0.113 0.000 2.469 33 F HA 0.608 5.136 4.527 0.000 0.000 0.332 33 F C 0.566 176.332 175.800 -0.055 0.000 1.103 33 F CA -0.604 57.317 58.000 -0.132 0.000 0.979 33 F CB 2.987 41.827 39.000 -0.266 0.000 1.137 33 F HN 0.234 nan 8.300 nan 0.000 0.463 34 T N 4.700 119.350 114.554 0.159 0.000 2.821 34 T HA 0.368 4.718 4.350 0.000 0.000 0.307 34 T C -0.887 173.815 174.700 0.004 0.000 1.034 34 T CA -0.384 61.746 62.100 0.050 0.000 0.953 34 T CB 0.585 69.458 68.868 0.008 0.000 0.968 34 T HN 0.330 nan 8.240 nan 0.000 0.462 35 L N 4.042 125.301 121.223 0.060 0.000 2.281 35 L HA 0.405 4.745 4.340 0.000 0.000 0.285 35 L C 1.113 178.066 176.870 0.138 0.000 1.074 35 L CA 0.307 55.221 54.840 0.123 0.000 0.817 35 L CB 1.143 43.279 42.059 0.128 0.000 1.168 35 L HN 0.672 nan 8.230 nan 0.000 0.434 36 Q N 2.056 121.863 119.800 0.011 0.000 2.387 36 Q HA 0.157 4.497 4.340 0.000 0.000 0.212 36 Q C -0.626 175.202 176.000 -0.287 0.000 0.925 36 Q CA 0.400 56.114 55.803 -0.149 0.000 0.901 36 Q CB 0.657 29.216 28.738 -0.298 0.000 1.020 36 Q HN 0.792 nan 8.270 nan 0.000 0.545 37 D N -0.932 119.378 120.400 -0.150 0.000 2.836 37 D HA 0.260 4.900 4.640 0.000 0.000 0.215 37 D C -1.557 174.783 176.300 0.068 0.000 1.255 37 D CA -0.430 53.440 54.000 -0.216 0.000 0.822 37 D CB 1.412 42.116 40.800 -0.160 0.000 1.656 37 D HN 0.120 nan 8.370 nan 0.000 0.511 38 I N 4.083 124.758 120.570 0.174 0.000 2.291 38 I HA 0.172 4.342 4.170 0.000 0.000 0.290 38 I C 1.234 177.447 176.117 0.160 0.000 1.050 38 I CA -0.558 60.788 61.300 0.077 0.000 1.245 38 I CB 1.484 39.387 38.000 -0.162 0.000 1.405 38 I HN 0.295 nan 8.210 nan 0.000 0.478 39 V N 5.338 125.311 119.914 0.100 0.000 2.300 39 V HA 0.009 4.129 4.120 0.000 0.000 0.241 39 V C 0.786 176.991 176.094 0.185 0.000 1.034 39 V CA 1.190 63.565 62.300 0.124 0.000 1.021 39 V CB -0.217 31.641 31.823 0.058 0.000 0.662 39 V HN 0.694 nan 8.190 nan 0.000 0.458 40 K N -0.371 120.097 120.400 0.114 0.000 2.502 40 K HA 0.598 4.918 4.320 0.000 0.000 0.257 40 K C -2.110 174.504 176.600 0.024 0.000 0.938 40 K CA -0.424 55.934 56.287 0.118 0.000 0.819 40 K CB 2.810 35.352 32.500 0.071 0.000 1.333 40 K HN -0.027 nan 8.250 nan 0.000 0.434 41 V N 2.909 122.858 119.914 0.057 0.000 2.487 41 V HA 0.234 4.354 4.120 0.000 0.000 0.298 41 V C -1.145 174.963 176.094 0.022 0.000 1.028 41 V CA -0.712 61.579 62.300 -0.015 0.000 0.860 41 V CB 1.726 33.539 31.823 -0.016 0.000 0.991 41 V HN 0.769 nan 8.190 nan 0.000 0.427 42 D N 2.983 123.372 120.400 -0.018 0.000 2.454 42 D HA 0.215 4.855 4.640 0.000 0.000 0.225 42 D C 1.083 177.374 176.300 -0.015 0.000 1.081 42 D CA -0.055 53.941 54.000 -0.007 0.000 0.864 42 D CB 1.792 42.582 40.800 -0.017 0.000 1.040 42 D HN 0.582 nan 8.370 nan 0.000 0.517 43 S N 1.165 116.867 115.700 0.004 0.000 2.562 43 S HA -0.115 4.355 4.470 0.000 0.000 0.221 43 S C 1.729 176.326 174.600 -0.006 0.000 0.975 43 S CA 0.496 58.695 58.200 -0.003 0.000 0.918 43 S CB 0.012 63.219 63.200 0.011 0.000 0.772 43 S HN 0.339 nan 8.310 nan 0.000 0.531 44 S N 1.644 117.342 115.700 -0.003 0.000 2.501 44 S HA -0.003 4.467 4.470 0.000 0.000 0.220 44 S C 1.546 176.139 174.600 -0.011 0.000 0.997 44 S CA 0.801 58.998 58.200 -0.005 0.000 0.919 44 S CB -0.517 62.683 63.200 0.000 0.000 0.778 44 S HN 0.710 nan 8.310 nan 0.000 0.523 45 T N -2.110 112.433 114.554 -0.018 0.000 3.058 45 T HA 0.302 4.652 4.350 0.000 0.000 0.278 45 T C -0.037 174.640 174.700 -0.038 0.000 0.974 45 T CA -0.310 61.776 62.100 -0.024 0.000 0.893 45 T CB -0.501 68.355 68.868 -0.021 0.000 1.138 45 T HN 0.207 nan 8.240 nan 0.000 0.529 46 N N 2.346 121.017 118.700 -0.047 0.000 2.667 46 N HA -0.137 4.603 4.740 0.000 0.000 0.263 46 N C -0.851 174.591 175.510 -0.114 0.000 1.038 46 N CA 0.967 53.973 53.050 -0.073 0.000 0.749 46 N CB -1.096 37.357 38.487 -0.057 0.000 0.892 46 N HN 0.769 nan 8.380 nan 0.000 0.546 47 E N -0.639 119.482 120.200 -0.132 0.000 2.266 47 E HA 0.663 5.014 4.350 0.000 0.000 0.268 47 E C -0.641 175.813 176.600 -0.243 0.000 0.879 47 E CA -0.855 55.434 56.400 -0.186 0.000 0.762 47 E CB 2.386 32.027 29.700 -0.099 0.000 1.199 47 E HN -0.031 nan 8.360 nan 0.000 0.422 48 V N 2.283 121.937 119.914 -0.433 0.000 2.876 48 V HA 0.319 4.439 4.120 0.000 0.000 0.312 48 V C -1.176 174.802 176.094 -0.195 0.000 1.085 48 V CA -0.915 61.167 62.300 -0.362 0.000 0.945 48 V CB 2.321 33.874 31.823 -0.449 0.000 1.017 48 V HN 0.633 nan 8.190 nan 0.000 0.428 49 D N 3.745 124.121 120.400 -0.041 0.000 2.308 49 D HA 0.663 5.303 4.640 0.000 0.000 0.242 49 D C -0.676 175.693 176.300 0.114 0.000 1.059 49 D CA -0.079 53.968 54.000 0.079 0.000 0.830 49 D CB 1.901 42.729 40.800 0.046 0.000 1.161 49 D HN 0.268 nan 8.370 nan 0.000 0.494 50 L N 1.140 122.491 121.223 0.212 0.000 2.342 50 L HA 0.638 4.978 4.340 0.000 0.000 0.271 50 L C -0.532 176.419 176.870 0.136 0.000 1.008 50 L CA -1.242 53.727 54.840 0.215 0.000 0.818 50 L CB 2.133 44.406 42.059 0.357 0.000 1.296 50 L HN -0.009 nan 8.230 nan 0.000 0.427 51 V N 2.393 122.352 119.914 0.075 0.000 2.448 51 V HA 0.541 4.661 4.120 0.000 0.000 0.295 51 V C -1.045 175.040 176.094 -0.016 0.000 1.025 51 V CA -0.517 61.742 62.300 -0.067 0.000 0.859 51 V CB 1.406 33.183 31.823 -0.077 0.000 0.988 51 V HN 0.684 nan 8.190 nan 0.000 0.431 52 Y N 3.225 123.526 120.300 0.001 0.000 2.670 52 Y HA 0.789 5.339 4.550 0.000 0.000 0.334 52 Y C -1.854 174.099 175.900 0.088 0.000 1.185 52 Y CA -1.867 56.207 58.100 -0.043 0.000 1.053 52 Y CB 1.133 39.623 38.460 0.051 0.000 1.298 52 Y HN 0.414 nan 8.280 nan 0.000 0.459 53 Y N 0.788 121.230 120.300 0.236 0.000 2.330 53 Y HA 0.456 5.006 4.550 0.000 0.000 0.336 53 Y C -0.049 175.941 175.900 0.150 0.000 1.036 53 Y CA -1.941 56.215 58.100 0.094 0.000 1.125 53 Y CB 1.666 40.129 38.460 0.005 0.000 1.194 53 Y HN 0.733 nan 8.280 nan 0.000 0.469 54 E N 3.212 123.519 120.200 0.179 0.000 2.063 54 E HA 0.155 4.505 4.350 0.000 0.000 0.265 54 E C -0.899 175.549 176.600 -0.252 0.000 0.919 54 E CA -0.588 55.706 56.400 -0.178 0.000 0.756 54 E CB 0.699 30.328 29.700 -0.119 0.000 1.120 54 E HN 0.719 nan 8.360 nan 0.000 0.414 55 Q N 3.740 123.377 119.800 -0.272 0.000 2.293 55 Q HA 0.079 4.419 4.340 0.000 0.000 0.263 55 Q C -0.930 174.984 176.000 -0.144 0.000 1.002 55 Q CA 0.188 55.887 55.803 -0.174 0.000 0.910 55 Q CB 0.761 29.428 28.738 -0.117 0.000 1.185 55 Q HN 0.540 nan 8.270 nan 0.000 0.401 56 Q N 3.869 123.666 119.800 -0.005 0.000 2.321 56 Q HA 0.500 4.840 4.340 0.000 0.000 0.270 56 Q C -1.148 175.009 176.000 0.261 0.000 1.032 56 Q CA -0.531 55.383 55.803 0.185 0.000 0.784 56 Q CB 2.321 31.289 28.738 0.382 0.000 1.264 56 Q HN 0.479 nan 8.270 nan 0.000 0.448 57 R N 2.025 122.678 120.500 0.254 0.000 2.686 57 R HA 0.667 5.007 4.340 0.000 0.000 0.286 57 R C -1.376 175.128 176.300 0.340 0.000 0.969 57 R CA -0.646 55.523 56.100 0.116 0.000 0.898 57 R CB 1.774 32.075 30.300 0.001 0.000 1.183 57 R HN 0.727 nan 8.270 nan 0.000 0.456 58 W N 0.609 121.927 121.300 0.029 0.000 2.959 58 W HA 0.572 5.232 4.660 -0.000 0.000 0.358 58 W C -1.882 174.624 176.519 -0.022 0.000 1.228 58 W CA -1.046 56.313 57.345 0.023 0.000 1.183 58 W CB 1.059 30.575 29.460 0.094 0.000 1.467 58 W HN 0.318 nan 8.180 nan 0.000 0.578 59 K N 1.641 122.104 120.400 0.105 0.000 2.513 59 K HA 0.648 4.968 4.320 0.000 0.000 0.251 59 K C -1.890 174.688 176.600 -0.036 0.000 0.939 59 K CA -0.617 55.627 56.287 -0.072 0.000 0.793 59 K CB 1.604 34.056 32.500 -0.080 0.000 1.241 59 K HN 0.692 nan 8.250 nan 0.000 0.431 60 L N 4.067 125.230 121.223 -0.099 0.000 2.362 60 L HA 0.341 4.681 4.340 0.000 0.000 0.275 60 L C 0.718 177.523 176.870 -0.109 0.000 0.998 60 L CA -1.062 53.680 54.840 -0.163 0.000 0.820 60 L CB 1.688 43.595 42.059 -0.253 0.000 1.270 60 L HN 0.699 nan 8.230 nan 0.000 0.415 61 N N 0.760 119.404 118.700 -0.092 0.000 2.094 61 N HA -0.191 4.549 4.740 0.000 0.000 0.191 61 N C 1.735 177.241 175.510 -0.007 0.000 1.023 61 N CA 1.812 54.836 53.050 -0.043 0.000 0.857 61 N CB -0.128 38.345 38.487 -0.024 0.000 1.013 61 N HN 0.722 nan 8.380 nan 0.000 0.426 62 S N -0.391 115.307 115.700 -0.004 0.000 2.555 62 S HA 0.061 4.531 4.470 0.000 0.000 0.230 62 S C 1.408 176.061 174.600 0.088 0.000 0.978 62 S CA 0.321 58.554 58.200 0.054 0.000 0.934 62 S CB -0.257 62.995 63.200 0.087 0.000 0.766 62 S HN 0.254 nan 8.310 nan 0.000 0.533 63 L N 0.336 121.606 121.223 0.078 0.000 2.741 63 L HA 0.421 4.761 4.340 0.000 0.000 0.237 63 L C 0.396 177.396 176.870 0.216 0.000 1.178 63 L CA -0.154 54.783 54.840 0.163 0.000 0.973 63 L CB -0.195 41.953 42.059 0.149 0.000 1.255 63 L HN 0.283 nan 8.230 nan 0.000 0.498 64 M N 0.178 119.853 119.600 0.124 0.000 2.288 64 M HA 0.319 4.799 4.480 0.000 0.000 0.334 64 M C -0.855 175.614 176.300 0.282 0.000 1.150 64 M CA -0.118 55.220 55.300 0.063 0.000 1.118 64 M CB 1.211 33.801 32.600 -0.016 0.000 1.501 64 M HN 0.128 nan 8.290 nan 0.000 0.462 65 W N 0.557 121.897 121.300 0.066 0.000 3.248 65 W HA 0.473 5.133 4.660 0.000 0.000 0.311 65 W C -1.913 174.710 176.519 0.173 0.000 1.258 65 W CA -0.984 56.427 57.345 0.110 0.000 1.191 65 W CB 0.413 29.876 29.460 0.004 0.000 1.389 65 W HN 0.393 nan 8.180 nan 0.000 0.561 66 D N 3.061 123.693 120.400 0.387 0.000 2.316 66 D HA 0.298 4.938 4.640 0.000 0.000 0.245 66 D C -1.421 175.113 176.300 0.390 0.000 1.171 66 D CA -2.329 51.810 54.000 0.231 0.000 0.856 66 D CB 1.900 42.794 40.800 0.156 0.000 1.090 66 D HN 0.080 nan 8.370 nan 0.000 0.476 67 P HA -0.145 nan 4.420 nan 0.000 0.216 67 P C 1.026 178.447 177.300 0.201 0.000 1.150 67 P CA 0.811 64.075 63.100 0.272 0.000 0.843 67 P CB 0.303 31.978 31.700 -0.041 0.000 0.787 68 N N -0.430 118.327 118.700 0.096 0.000 2.272 68 N HA -0.167 4.573 4.740 0.000 0.000 0.185 68 N C 1.404 176.920 175.510 0.011 0.000 1.014 68 N CA 1.087 54.162 53.050 0.042 0.000 0.870 68 N CB -0.398 38.097 38.487 0.013 0.000 0.975 68 N HN 0.374 nan 8.380 nan 0.000 0.433 69 E N -1.115 119.095 120.200 0.016 0.000 2.489 69 E HA -0.014 4.336 4.350 0.000 0.000 0.193 69 E C -0.339 175.938 176.600 -0.538 0.000 1.057 69 E CA 0.213 56.464 56.400 -0.248 0.000 0.866 69 E CB 0.270 29.782 29.700 -0.314 0.000 0.916 69 E HN 0.398 nan 8.360 nan 0.000 0.500 70 Y N -0.684 119.638 120.300 0.038 0.000 2.624 70 Y HA 0.274 4.824 4.550 0.000 0.000 0.302 70 Y C 0.639 176.538 175.900 -0.002 0.000 0.939 70 Y CA -0.437 57.650 58.100 -0.021 0.000 1.116 70 Y CB 1.218 39.613 38.460 -0.109 0.000 1.173 70 Y HN -0.007 nan 8.280 nan 0.000 0.631 71 G N 1.586 110.432 108.800 0.077 0.000 2.356 71 G HA2 -0.382 3.578 3.960 0.000 0.000 0.296 71 G HA3 -0.382 3.578 3.960 0.000 0.000 0.296 71 G C 0.388 175.333 174.900 0.074 0.000 1.022 71 G CA 0.679 45.812 45.100 0.054 0.000 0.961 71 G HN 0.673 nan 8.290 nan 0.000 0.510 72 N N -2.079 116.677 118.700 0.093 0.000 2.714 72 N HA -0.187 4.553 4.740 0.000 0.000 0.250 72 N C 0.574 176.156 175.510 0.120 0.000 1.117 72 N CA 1.519 54.618 53.050 0.083 0.000 0.719 72 N CB -1.144 37.366 38.487 0.038 0.000 1.081 72 N HN 0.760 nan 8.380 nan 0.000 0.557 73 I N 1.274 121.964 120.570 0.200 0.000 2.505 73 I HA -0.026 4.144 4.170 0.000 0.000 0.287 73 I C 1.974 178.346 176.117 0.424 0.000 1.104 73 I CA 0.350 61.804 61.300 0.257 0.000 1.387 73 I CB 0.835 38.947 38.000 0.187 0.000 1.404 73 I HN 0.179 nan 8.210 nan 0.000 0.528 74 T N 0.885 115.619 114.554 0.300 0.000 3.044 74 T HA 0.127 4.477 4.350 0.000 0.000 0.255 74 T C 0.046 175.008 174.700 0.437 0.000 1.073 74 T CA 0.217 62.471 62.100 0.258 0.000 1.125 74 T CB -0.104 68.832 68.868 0.114 0.000 0.908 74 T HN 0.713 nan 8.240 nan 0.000 0.480 75 D N 0.179 120.858 120.400 0.465 0.000 2.648 75 D HA 0.535 5.175 4.640 0.000 0.000 0.244 75 D C -0.902 175.633 176.300 0.392 0.000 1.244 75 D CA -1.113 53.143 54.000 0.427 0.000 0.772 75 D CB 0.699 41.596 40.800 0.162 0.000 1.379 75 D HN 0.355 nan 8.370 nan 0.000 0.428 76 F N -2.050 118.006 119.950 0.176 0.000 2.692 76 F HA 0.860 5.387 4.527 0.000 0.000 0.320 76 F C -1.142 174.697 175.800 0.066 0.000 1.123 76 F CA -1.356 56.685 58.000 0.068 0.000 0.961 76 F CB 1.399 40.383 39.000 -0.027 0.000 1.383 76 F HN 0.213 nan 8.300 nan 0.000 0.483 77 R N 0.440 121.080 120.500 0.232 0.000 2.589 77 R HA 0.764 5.104 4.340 0.000 0.000 0.293 77 R C -1.041 175.408 176.300 0.248 0.000 0.963 77 R CA -0.635 55.534 56.100 0.115 0.000 0.905 77 R CB 1.928 32.282 30.300 0.090 0.000 1.144 77 R HN 0.923 nan 8.270 nan 0.000 0.459 78 T N -0.018 114.626 114.554 0.150 0.000 2.889 78 T HA 0.272 4.622 4.350 0.000 0.000 0.315 78 T C -0.977 173.752 174.700 0.048 0.000 1.291 78 T CA -0.572 61.636 62.100 0.180 0.000 1.028 78 T CB 1.269 70.358 68.868 0.369 0.000 1.235 78 T HN 0.514 nan 8.240 nan 0.000 0.491 79 S N 1.870 117.579 115.700 0.015 0.000 2.552 79 S HA 0.303 4.773 4.470 0.000 0.000 0.289 79 S C 1.668 176.207 174.600 -0.101 0.000 1.304 79 S CA 0.299 58.480 58.200 -0.031 0.000 1.063 79 S CB 0.225 63.402 63.200 -0.038 0.000 0.848 79 S HN 0.935 nan 8.310 nan 0.000 0.499 80 A N 4.486 127.225 122.820 -0.136 0.000 2.125 80 A HA 0.164 4.484 4.320 0.000 0.000 0.219 80 A C 2.198 179.651 177.584 -0.218 0.000 1.156 80 A CA 1.487 53.352 52.037 -0.287 0.000 0.671 80 A CB -0.968 17.699 19.000 -0.556 0.000 0.794 80 A HN 1.249 nan 8.150 nan 0.000 0.459 81 A N -0.458 122.274 122.820 -0.146 0.000 2.119 81 A HA 0.010 4.330 4.320 0.000 0.000 0.216 81 A C 1.461 178.958 177.584 -0.146 0.000 1.152 81 A CA 1.290 53.254 52.037 -0.121 0.000 0.708 81 A CB -0.266 18.686 19.000 -0.080 0.000 0.805 81 A HN 0.377 nan 8.150 nan 0.000 0.460 82 D N -0.065 120.206 120.400 -0.216 0.000 2.269 82 D HA 0.074 4.714 4.640 0.000 0.000 0.208 82 D C 0.793 176.843 176.300 -0.416 0.000 0.963 82 D CA 0.923 54.688 54.000 -0.392 0.000 0.864 82 D CB -0.010 40.440 40.800 -0.583 0.000 0.936 82 D HN 0.716 nan 8.370 nan 0.000 0.505 83 I N -4.662 115.791 120.570 -0.196 0.000 2.934 83 I HA 0.437 4.607 4.170 0.000 0.000 0.306 83 I C -0.509 175.696 176.117 0.147 0.000 1.110 83 I CA -1.560 59.754 61.300 0.023 0.000 1.019 83 I CB 1.647 39.718 38.000 0.118 0.000 1.227 83 I HN -0.219 nan 8.210 nan 0.000 0.434 84 W N 4.384 125.760 121.300 0.127 0.000 2.209 84 W HA 0.425 5.085 4.660 0.000 0.000 0.344 84 W C -0.232 176.331 176.519 0.075 0.000 1.285 84 W CA 1.088 58.511 57.345 0.130 0.000 1.267 84 W CB 0.746 30.387 29.460 0.302 0.000 1.167 84 W HN 0.800 nan 8.180 nan 0.000 0.574 85 T N 4.276 118.255 114.554 -0.957 0.000 2.903 85 T HA 0.538 4.888 4.350 0.000 0.000 0.299 85 T C -2.713 170.817 174.700 -1.950 0.000 1.093 85 T CA -2.097 59.328 62.100 -1.124 0.000 1.002 85 T CB 1.765 70.303 68.868 -0.550 0.000 1.127 85 T HN 0.315 nan 8.240 nan 0.000 0.488 86 P HA 0.250 nan 4.420 nan 0.000 0.278 86 P C -0.387 176.672 177.300 -0.402 0.000 1.238 86 P CA -0.229 62.284 63.100 -0.979 0.000 0.794 86 P CB 0.583 31.974 31.700 -0.515 0.000 0.955 87 D N 2.570 122.905 120.400 -0.109 0.000 2.994 87 D HA 0.057 4.697 4.640 0.000 0.000 0.240 87 D C 0.129 176.533 176.300 0.174 0.000 1.195 87 D CA -0.255 53.778 54.000 0.055 0.000 0.957 87 D CB -0.529 40.375 40.800 0.173 0.000 1.105 87 D HN 0.070 nan 8.370 nan 0.000 0.477 88 I N 1.333 121.983 120.570 0.132 0.000 2.533 88 I HA 0.138 4.308 4.170 0.000 0.000 0.284 88 I C 0.571 176.858 176.117 0.285 0.000 1.109 88 I CA 0.114 61.544 61.300 0.217 0.000 1.412 88 I CB 0.465 38.557 38.000 0.153 0.000 1.396 88 I HN 0.032 nan 8.210 nan 0.000 0.543 89 T N 4.766 119.548 114.554 0.378 0.000 2.912 89 T HA 0.609 4.959 4.350 0.000 0.000 0.299 89 T C -0.047 174.827 174.700 0.291 0.000 1.052 89 T CA -0.655 61.657 62.100 0.354 0.000 0.996 89 T CB 2.000 71.090 68.868 0.370 0.000 1.070 89 T HN 0.672 nan 8.240 nan 0.000 0.465 90 A N 1.518 124.406 122.820 0.113 0.000 2.488 90 A HA 0.400 4.720 4.320 0.000 0.000 0.249 90 A C 0.305 177.913 177.584 0.040 0.000 1.083 90 A CA -0.097 51.703 52.037 -0.395 0.000 0.768 90 A CB -0.167 18.573 19.000 -0.433 0.000 1.017 90 A HN 0.883 nan 8.150 nan 0.000 0.496 91 Y N 1.455 121.676 120.300 -0.131 0.000 2.561 91 Y HA 0.026 4.576 4.550 0.000 0.000 0.291 91 Y C 1.589 177.523 175.900 0.056 0.000 1.141 91 Y CA 0.746 58.894 58.100 0.080 0.000 1.303 91 Y CB -0.157 38.347 38.460 0.073 0.000 1.015 91 Y HN 0.720 nan 8.280 nan 0.000 0.547 92 S N -1.589 114.183 115.700 0.121 0.000 2.825 92 S HA 0.226 4.697 4.470 0.000 0.000 0.242 92 S C 0.094 174.769 174.600 0.124 0.000 0.980 92 S CA -0.594 57.678 58.200 0.119 0.000 1.107 92 S CB -0.477 62.797 63.200 0.123 0.000 1.172 92 S HN 0.137 nan 8.310 nan 0.000 0.483 93 S N 1.294 117.047 115.700 0.089 0.000 2.593 93 S HA 0.431 4.901 4.470 0.000 0.000 0.269 93 S C 0.984 175.633 174.600 0.082 0.000 1.334 93 S CA 0.295 58.561 58.200 0.111 0.000 1.015 93 S CB 0.902 64.147 63.200 0.075 0.000 0.912 93 S HN 0.643 nan 8.310 nan 0.000 0.541 94 T N -1.707 112.892 114.554 0.075 0.000 3.040 94 T HA 0.394 4.744 4.350 0.000 0.000 0.266 94 T C 0.354 175.070 174.700 0.027 0.000 1.005 94 T CA -0.545 61.578 62.100 0.039 0.000 0.906 94 T CB -0.002 68.881 68.868 0.024 0.000 1.082 94 T HN 0.501 nan 8.240 nan 0.000 0.531 95 R N 1.352 121.874 120.500 0.036 0.000 2.808 95 R HA 0.565 4.905 4.340 0.000 0.000 0.272 95 R C -3.245 173.068 176.300 0.022 0.000 0.995 95 R CA -2.212 53.901 56.100 0.023 0.000 0.917 95 R CB 0.640 30.956 30.300 0.027 0.000 1.217 95 R HN 0.060 nan 8.270 nan 0.000 0.471 96 P HA 0.067 nan 4.420 nan 0.000 0.268 96 P C -0.181 177.133 177.300 0.023 0.000 1.204 96 P CA -0.304 62.798 63.100 0.003 0.000 0.768 96 P CB 0.438 32.133 31.700 -0.008 0.000 0.842 97 V N 4.308 124.245 119.914 0.038 0.000 2.617 97 V HA -0.088 4.033 4.120 0.000 0.000 0.304 97 V C 0.780 176.888 176.094 0.024 0.000 1.040 97 V CA 0.606 62.939 62.300 0.055 0.000 1.149 97 V CB -0.206 31.673 31.823 0.093 0.000 0.914 97 V HN 0.521 nan 8.190 nan 0.000 0.487 98 Q N 3.266 123.071 119.800 0.008 0.000 2.278 98 Q HA 0.446 4.786 4.340 0.000 0.000 0.257 98 Q C -0.846 175.138 176.000 -0.027 0.000 0.928 98 Q CA -0.617 55.181 55.803 -0.009 0.000 0.932 98 Q CB 2.038 30.768 28.738 -0.012 0.000 1.221 98 Q HN 0.610 nan 8.270 nan 0.000 0.434 99 V N 4.986 124.889 119.914 -0.018 0.000 2.432 99 V HA 0.067 4.187 4.120 0.000 0.000 0.271 99 V C 0.887 176.960 176.094 -0.034 0.000 1.046 99 V CA 0.079 62.363 62.300 -0.027 0.000 0.945 99 V CB 0.699 32.522 31.823 -0.000 0.000 0.992 99 V HN 0.792 nan 8.190 nan 0.000 0.471 100 L N 3.778 124.970 121.223 -0.052 0.000 2.607 100 L HA 0.215 4.555 4.340 0.000 0.000 0.228 100 L C 0.861 177.704 176.870 -0.045 0.000 1.123 100 L CA 0.272 55.086 54.840 -0.044 0.000 0.890 100 L CB 0.137 42.170 42.059 -0.043 0.000 1.103 100 L HN 0.792 nan 8.230 nan 0.000 0.468 101 S N -1.704 113.963 115.700 -0.054 0.000 2.599 101 S HA 0.674 5.144 4.470 0.000 0.000 0.287 101 S C -2.790 171.793 174.600 -0.028 0.000 1.105 101 S CA -1.472 56.689 58.200 -0.064 0.000 0.899 101 S CB 1.685 64.808 63.200 -0.128 0.000 1.100 101 S HN -0.236 nan 8.310 nan 0.000 0.482 102 P HA 0.145 nan 4.420 nan 0.000 0.266 102 P C -0.785 176.559 177.300 0.074 0.000 1.193 102 P CA 0.013 63.125 63.100 0.021 0.000 0.770 102 P CB 0.216 31.924 31.700 0.012 0.000 0.836 103 Q N 2.616 122.486 119.800 0.117 0.000 2.673 103 Q HA 0.365 4.705 4.340 0.000 0.000 0.224 103 Q C -0.238 175.879 176.000 0.195 0.000 1.226 103 Q CA 0.192 56.145 55.803 0.249 0.000 1.019 103 Q CB -0.019 28.825 28.738 0.176 0.000 1.312 103 Q HN 0.470 nan 8.270 nan 0.000 0.566 104 I N 0.486 121.208 120.570 0.253 0.000 2.582 104 I HA 0.656 4.826 4.170 0.000 0.000 0.292 104 I C -0.491 175.747 176.117 0.202 0.000 1.066 104 I CA -1.047 60.338 61.300 0.141 0.000 1.053 104 I CB 2.179 40.228 38.000 0.081 0.000 1.241 104 I HN 0.263 nan 8.210 nan 0.000 0.421 105 A N 5.247 128.113 122.820 0.077 0.000 2.354 105 A HA 0.867 5.187 4.320 0.000 0.000 0.321 105 A C -0.976 176.578 177.584 -0.050 0.000 1.125 105 A CA -0.587 51.481 52.037 0.052 0.000 0.799 105 A CB 1.710 20.660 19.000 -0.084 0.000 1.293 105 A HN 0.403 nan 8.150 nan 0.000 0.452 106 V N 1.673 121.530 119.914 -0.096 0.000 2.370 106 V HA 0.431 4.552 4.120 0.000 0.000 0.283 106 V C -0.382 175.551 176.094 -0.269 0.000 1.023 106 V CA -0.421 61.780 62.300 -0.164 0.000 0.857 106 V CB 1.212 32.973 31.823 -0.104 0.000 0.985 106 V HN 0.603 nan 8.190 nan 0.000 0.443 107 V N 4.175 123.830 119.914 -0.431 0.000 2.398 107 V HA 0.519 4.639 4.120 0.000 0.000 0.286 107 V C 0.323 176.308 176.094 -0.182 0.000 1.026 107 V CA -0.262 61.795 62.300 -0.405 0.000 0.868 107 V CB 1.876 33.333 31.823 -0.609 0.000 0.982 107 V HN 0.923 nan 8.190 nan 0.000 0.443 108 T N 2.313 116.770 114.554 -0.161 0.000 2.925 108 T HA 0.309 4.659 4.350 0.000 0.000 0.285 108 T C 1.149 175.452 174.700 -0.663 0.000 1.021 108 T CA -0.074 61.898 62.100 -0.214 0.000 1.042 108 T CB 1.231 69.954 68.868 -0.241 0.000 1.037 108 T HN 0.998 nan 8.240 nan 0.000 0.481 109 H N 0.959 119.370 119.070 -1.100 0.000 2.460 109 H HA -0.120 4.436 4.556 0.000 0.000 0.297 109 H C 1.463 176.236 175.328 -0.924 0.000 1.103 109 H CA 2.003 56.918 56.048 -1.890 0.000 1.292 109 H CB -0.135 28.758 29.762 -1.449 0.000 1.376 109 H HN 0.560 nan 8.280 nan 0.000 0.531 110 D N -0.183 119.539 120.400 -1.130 0.000 2.363 110 D HA 0.040 4.680 4.640 0.000 0.000 0.226 110 D C 1.698 177.754 176.300 -0.407 0.000 1.020 110 D CA 0.689 54.274 54.000 -0.692 0.000 0.892 110 D CB -0.431 39.980 40.800 -0.648 0.000 0.900 110 D HN 0.730 nan 8.370 nan 0.000 0.531 111 G N -0.577 107.996 108.800 -0.379 0.000 2.176 111 G HA2 -0.252 3.709 3.960 0.000 0.000 0.232 111 G HA3 -0.252 3.709 3.960 0.000 0.000 0.232 111 G C 0.274 175.033 174.900 -0.235 0.000 0.986 111 G CA 0.129 45.098 45.100 -0.218 0.000 0.643 111 G HN 0.406 nan 8.290 nan 0.000 0.522 112 S N -0.129 115.395 115.700 -0.292 0.000 2.549 112 S HA 0.520 4.990 4.470 0.000 0.000 0.279 112 S C 0.413 174.779 174.600 -0.389 0.000 1.321 112 S CA -0.015 57.994 58.200 -0.317 0.000 1.054 112 S CB 2.021 65.054 63.200 -0.279 0.000 0.899 112 S HN 0.741 nan 8.310 nan 0.000 0.497 113 V N 4.659 124.204 119.914 -0.616 0.000 2.555 113 V HA 0.497 4.617 4.120 0.000 0.000 0.302 113 V C -0.220 175.441 176.094 -0.723 0.000 1.038 113 V CA -0.585 61.259 62.300 -0.761 0.000 0.887 113 V CB 1.722 32.804 31.823 -1.234 0.000 0.991 113 V HN 0.868 nan 8.190 nan 0.000 0.434 114 M N 5.402 124.751 119.600 -0.419 0.000 2.253 114 M HA 0.619 5.099 4.480 0.000 0.000 0.314 114 M C -2.210 174.075 176.300 -0.025 0.000 1.019 114 M CA -0.555 54.610 55.300 -0.225 0.000 0.932 114 M CB 1.624 34.136 32.600 -0.145 0.000 1.606 114 M HN 0.662 nan 8.290 nan 0.000 0.430 115 F N 6.807 126.685 119.950 -0.120 0.000 2.539 115 F HA 0.601 5.128 4.527 0.000 0.000 0.318 115 F C -1.538 174.262 175.800 0.001 0.000 1.135 115 F CA -1.136 56.859 58.000 -0.009 0.000 0.915 115 F CB 1.227 40.324 39.000 0.161 0.000 1.176 115 F HN 0.488 nan 8.300 nan 0.000 0.440 116 I N 8.151 128.485 120.570 -0.394 0.000 2.862 116 I HA 0.240 4.410 4.170 0.000 0.000 0.285 116 I C -2.534 173.279 176.117 -0.506 0.000 1.339 116 I CA -1.544 59.524 61.300 -0.387 0.000 1.002 116 I CB 0.902 38.768 38.000 -0.224 0.000 1.618 116 I HN 0.302 nan 8.210 nan 0.000 0.593 117 P HA 0.288 nan 4.420 nan 0.000 0.280 117 P C -0.345 176.823 177.300 -0.220 0.000 1.244 117 P CA -0.101 62.709 63.100 -0.482 0.000 0.784 117 P CB 1.671 33.045 31.700 -0.543 0.000 0.913 118 A N 3.925 126.650 122.820 -0.159 0.000 2.309 118 A HA 0.481 4.801 4.320 0.000 0.000 0.298 118 A C -0.076 177.430 177.584 -0.130 0.000 1.165 118 A CA -0.300 51.722 52.037 -0.025 0.000 0.821 118 A CB 0.416 19.438 19.000 0.037 0.000 1.102 118 A HN 0.599 nan 8.150 nan 0.000 0.500 119 Q N 0.587 120.207 119.800 -0.300 0.000 2.416 119 Q HA 0.488 4.828 4.340 0.000 0.000 0.281 119 Q C -0.890 174.854 176.000 -0.427 0.000 1.067 119 Q CA -0.803 54.790 55.803 -0.351 0.000 0.809 119 Q CB 2.857 31.380 28.738 -0.358 0.000 1.418 119 Q HN 0.766 nan 8.270 nan 0.000 0.411 120 R N 1.716 122.094 120.500 -0.203 0.000 2.338 120 R HA 0.572 4.912 4.340 0.000 0.000 0.317 120 R C -1.690 174.605 176.300 -0.008 0.000 0.968 120 R CA -0.605 55.428 56.100 -0.113 0.000 0.849 120 R CB 0.859 31.130 30.300 -0.049 0.000 1.128 120 R HN 0.558 nan 8.270 nan 0.000 0.448 121 L N 2.599 123.884 121.223 0.103 0.000 2.385 121 L HA 0.459 4.799 4.340 0.000 0.000 0.273 121 L C -1.265 175.768 176.870 0.271 0.000 0.990 121 L CA -0.011 54.965 54.840 0.228 0.000 0.821 121 L CB 2.429 44.736 42.059 0.415 0.000 1.279 121 L HN 0.498 nan 8.230 nan 0.000 0.412 122 S N 5.184 121.010 115.700 0.210 0.000 2.442 122 S HA 0.776 5.246 4.470 0.000 0.000 0.297 122 S C -0.796 173.948 174.600 0.241 0.000 1.131 122 S CA -0.352 57.950 58.200 0.170 0.000 1.092 122 S CB 0.402 63.643 63.200 0.070 0.000 0.998 122 S HN 0.524 nan 8.310 nan 0.000 0.478 123 F N 0.274 120.232 119.950 0.014 0.000 2.664 123 F HA 0.717 5.244 4.527 0.000 0.000 0.317 123 F C -0.901 174.898 175.800 -0.000 0.000 1.108 123 F CA -1.700 56.299 58.000 -0.002 0.000 0.957 123 F CB 1.002 39.985 39.000 -0.028 0.000 1.365 123 F HN 0.294 nan 8.300 nan 0.000 0.475 124 M N 2.849 122.453 119.600 0.007 0.000 2.185 124 M HA 0.511 4.991 4.480 0.000 0.000 0.357 124 M C -0.763 175.444 176.300 -0.154 0.000 1.260 124 M CA -0.414 54.830 55.300 -0.094 0.000 1.124 124 M CB 1.053 33.665 32.600 0.020 0.000 1.600 124 M HN 0.787 nan 8.290 nan 0.000 0.467 125 c N 2.890 121.357 118.600 -0.222 0.000 3.135 125 c HA 0.277 4.847 4.570 0.000 0.000 0.428 125 c C -1.679 172.336 174.090 -0.126 0.000 0.972 125 c CA -0.911 55.307 56.329 -0.185 0.000 1.218 125 c CB 1.243 43.494 42.510 -0.433 0.000 1.595 125 c HN 0.965 nan 8.230 nan 0.000 0.576 126 D N 6.816 127.176 120.400 -0.067 0.000 2.380 126 D HA 0.434 5.074 4.640 0.000 0.000 0.230 126 D C -1.024 175.235 176.300 -0.068 0.000 1.154 126 D CA -1.842 52.123 54.000 -0.058 0.000 0.859 126 D CB 1.565 42.340 40.800 -0.041 0.000 1.045 126 D HN 0.550 nan 8.370 nan 0.000 0.495 127 P HA 0.027 nan 4.420 nan 0.000 0.255 127 P C 0.006 177.257 177.300 -0.081 0.000 1.248 127 P CA -0.157 62.893 63.100 -0.083 0.000 0.807 127 P CB 0.006 31.686 31.700 -0.034 0.000 1.150 128 T N 1.168 115.688 114.554 -0.057 0.000 2.709 128 T HA 0.232 4.582 4.350 0.000 0.000 0.269 128 T C 1.481 176.142 174.700 -0.065 0.000 1.008 128 T CA 1.845 63.918 62.100 -0.045 0.000 1.194 128 T CB -0.515 68.332 68.868 -0.035 0.000 0.986 128 T HN 0.427 nan 8.240 nan 0.000 0.508 129 G N 2.422 111.190 108.800 -0.054 0.000 2.231 129 G HA2 -0.273 3.687 3.960 0.000 0.000 0.206 129 G HA3 -0.273 3.687 3.960 0.000 0.000 0.206 129 G C 1.065 175.919 174.900 -0.077 0.000 0.996 129 G CA 0.105 45.167 45.100 -0.064 0.000 0.645 129 G HN 0.726 nan 8.290 nan 0.000 0.498 130 V N 2.269 122.132 119.914 -0.086 0.000 2.867 130 V HA -0.006 4.114 4.120 0.000 0.000 0.260 130 V C 2.084 178.193 176.094 0.026 0.000 1.099 130 V CA 2.728 64.977 62.300 -0.084 0.000 1.122 130 V CB -0.298 31.486 31.823 -0.065 0.000 0.708 130 V HN 0.635 nan 8.190 nan 0.000 0.490 131 D N 0.076 120.493 120.400 0.028 0.000 2.340 131 D HA 0.013 4.653 4.640 0.000 0.000 0.220 131 D C 1.118 177.426 176.300 0.013 0.000 1.039 131 D CA 0.722 54.743 54.000 0.036 0.000 0.866 131 D CB -0.026 40.794 40.800 0.032 0.000 0.913 131 D HN 0.632 nan 8.370 nan 0.000 0.523 132 S N -0.275 115.422 115.700 -0.005 0.000 2.713 132 S HA 0.182 4.652 4.470 0.000 0.000 0.277 132 S C 1.106 175.700 174.600 -0.009 0.000 1.168 132 S CA -0.651 57.542 58.200 -0.012 0.000 0.994 132 S CB 2.334 65.519 63.200 -0.024 0.000 1.054 132 S HN -0.011 nan 8.310 nan 0.000 0.555 133 E N 0.334 120.528 120.200 -0.010 0.000 2.152 133 E HA -0.120 4.230 4.350 0.000 0.000 0.192 133 E C 1.657 178.250 176.600 -0.012 0.000 0.983 133 E CA 1.227 57.623 56.400 -0.007 0.000 0.818 133 E CB 0.023 29.719 29.700 -0.007 0.000 0.758 133 E HN 0.785 nan 8.360 nan 0.000 0.467 134 E N -0.395 119.791 120.200 -0.023 0.000 2.498 134 E HA 0.099 4.449 4.350 0.000 0.000 0.203 134 E C 0.992 177.561 176.600 -0.052 0.000 1.013 134 E CA 0.731 57.114 56.400 -0.029 0.000 0.927 134 E CB 0.472 30.156 29.700 -0.027 0.000 1.012 134 E HN 0.219 nan 8.360 nan 0.000 0.482 135 G N 0.750 109.510 108.800 -0.067 0.000 2.528 135 G HA2 -0.282 3.678 3.960 0.000 0.000 0.262 135 G HA3 -0.282 3.678 3.960 0.000 0.000 0.262 135 G C -0.546 174.236 174.900 -0.196 0.000 1.200 135 G CA 0.169 45.194 45.100 -0.126 0.000 0.951 135 G HN 0.587 nan 8.290 nan 0.000 0.566 136 V N -0.303 119.405 119.914 -0.344 0.000 3.012 136 V HA 0.717 4.837 4.120 0.000 0.000 0.307 136 V C -0.072 175.806 176.094 -0.359 0.000 1.166 136 V CA 0.324 62.402 62.300 -0.369 0.000 0.974 136 V CB 2.247 33.796 31.823 -0.457 0.000 1.040 136 V HN 1.331 nan 8.190 nan 0.000 0.428 137 T N 4.349 118.800 114.554 -0.171 0.000 2.829 137 T HA 0.613 4.963 4.350 0.000 0.000 0.282 137 T C -0.630 174.086 174.700 0.027 0.000 0.990 137 T CA -0.137 61.936 62.100 -0.044 0.000 1.028 137 T CB 0.776 69.635 68.868 -0.015 0.000 0.951 137 T HN 0.812 nan 8.240 nan 0.000 0.460 138 c N 2.194 120.895 118.600 0.168 0.000 2.971 138 c HA 0.989 5.559 4.570 0.000 0.000 0.310 138 c C -0.231 173.988 174.090 0.215 0.000 1.285 138 c CA -0.715 55.759 56.329 0.242 0.000 1.593 138 c CB 1.411 44.156 42.510 0.392 0.000 2.076 138 c HN 1.036 nan 8.230 nan 0.000 0.472 139 A N 0.600 123.544 122.820 0.207 0.000 2.520 139 A HA 0.830 5.150 4.320 0.000 0.000 0.298 139 A C -1.494 176.068 177.584 -0.038 0.000 1.051 139 A CA -0.426 51.636 52.037 0.043 0.000 0.690 139 A CB 1.574 20.589 19.000 0.025 0.000 1.281 139 A HN 1.629 nan 8.150 nan 0.000 0.402 140 V N 2.243 121.994 119.914 -0.272 0.000 2.668 140 V HA 0.544 4.664 4.120 0.000 0.000 0.304 140 V C -0.765 175.077 176.094 -0.419 0.000 1.071 140 V CA -0.792 61.269 62.300 -0.399 0.000 0.894 140 V CB 1.658 33.023 31.823 -0.762 0.000 1.008 140 V HN 0.886 nan 8.190 nan 0.000 0.425 141 K N 5.944 126.154 120.400 -0.317 0.000 2.412 141 K HA 0.413 4.733 4.320 0.000 0.000 0.281 141 K C -1.163 175.009 176.600 -0.714 0.000 1.027 141 K CA 0.597 56.680 56.287 -0.340 0.000 0.989 141 K CB 0.439 32.842 32.500 -0.162 0.000 0.935 141 K HN 0.576 nan 8.250 nan 0.000 0.475 142 F N 0.877 120.589 119.950 -0.397 0.000 2.495 142 F HA 0.605 5.132 4.527 0.000 0.000 0.327 142 F C 0.883 176.456 175.800 -0.378 0.000 1.103 142 F CA -0.383 57.402 58.000 -0.357 0.000 0.949 142 F CB 2.345 41.346 39.000 0.000 0.000 1.142 142 F HN 0.603 nan 8.300 nan 0.000 0.457 143 G N 0.319 109.013 108.800 -0.177 0.000 2.600 143 G HA2 0.399 4.360 3.960 0.000 0.000 0.293 143 G HA3 0.399 4.360 3.960 0.000 0.000 0.293 143 G C -1.458 173.687 174.900 0.407 0.000 1.408 143 G CA -0.896 44.303 45.100 0.164 0.000 0.782 143 G HN 0.612 nan 8.290 nan 0.000 0.482 144 S N -0.677 115.260 115.700 0.396 0.000 2.568 144 S HA 0.065 4.535 4.470 0.000 0.000 0.282 144 S C 0.950 175.859 174.600 0.516 0.000 1.338 144 S CA 0.042 58.501 58.200 0.432 0.000 1.045 144 S CB 0.314 63.766 63.200 0.420 0.000 0.873 144 S HN 0.590 nan 8.310 nan 0.000 0.516 145 W N 3.963 125.410 121.300 0.245 0.000 2.494 145 W HA 0.039 4.699 4.660 0.000 0.000 0.286 145 W C 1.244 177.798 176.519 0.058 0.000 1.218 145 W CA 1.271 58.696 57.345 0.133 0.000 1.313 145 W CB 0.042 29.553 29.460 0.085 0.000 1.105 145 W HN 0.712 nan 8.180 nan 0.000 0.561 146 V N -3.106 116.886 119.914 0.130 0.000 3.432 146 V HA 0.279 4.399 4.120 0.000 0.000 0.298 146 V C -0.658 175.330 176.094 -0.177 0.000 1.464 146 V CA -0.236 62.005 62.300 -0.099 0.000 1.046 146 V CB -0.979 30.758 31.823 -0.143 0.000 0.887 146 V HN -0.042 nan 8.190 nan 0.000 0.441 147 Y N 2.527 122.905 120.300 0.129 0.000 2.330 147 Y HA 0.701 5.251 4.550 0.000 0.000 0.336 147 Y C 1.171 177.083 175.900 0.020 0.000 1.036 147 Y CA -0.028 58.126 58.100 0.090 0.000 1.125 147 Y CB 1.645 40.178 38.460 0.121 0.000 1.194 147 Y HN 0.303 nan 8.280 nan 0.000 0.469 148 S N 0.824 116.541 115.700 0.028 0.000 2.641 148 S HA 0.272 4.742 4.470 0.000 0.000 0.261 148 S C 1.494 175.958 174.600 -0.227 0.000 1.257 148 S CA -0.247 57.710 58.200 -0.404 0.000 0.983 148 S CB 0.830 63.641 63.200 -0.649 0.000 0.990 148 S HN 0.918 nan 8.310 nan 0.000 0.572 149 G N -0.647 107.906 108.800 -0.413 0.000 2.625 149 G HA2 0.021 3.981 3.960 0.000 0.000 0.214 149 G HA3 0.021 3.981 3.960 0.000 0.000 0.214 149 G C 0.609 175.481 174.900 -0.048 0.000 1.132 149 G CA 0.057 45.030 45.100 -0.211 0.000 0.782 149 G HN 0.578 nan 8.290 nan 0.000 0.538 150 F N 0.555 120.447 119.950 -0.096 0.000 2.456 150 F HA 0.212 4.739 4.527 0.000 0.000 0.298 150 F C 2.300 178.092 175.800 -0.012 0.000 1.104 150 F CA 0.410 58.384 58.000 -0.043 0.000 1.435 150 F CB 0.168 39.145 39.000 -0.038 0.000 1.078 150 F HN 0.194 nan 8.300 nan 0.000 0.546 151 E N -0.761 119.551 120.200 0.187 0.000 2.256 151 E HA 0.270 4.620 4.350 0.000 0.000 0.198 151 E C 0.182 176.789 176.600 0.012 0.000 0.908 151 E CA 0.460 56.933 56.400 0.121 0.000 0.915 151 E CB 0.831 30.686 29.700 0.259 0.000 0.890 151 E HN 0.059 nan 8.360 nan 0.000 0.484 152 I N 1.436 122.028 120.570 0.037 0.000 2.447 152 I HA 0.249 4.419 4.170 0.000 0.000 0.287 152 I C -1.149 174.996 176.117 0.047 0.000 1.023 152 I CA -0.927 60.382 61.300 0.015 0.000 1.083 152 I CB 1.818 39.832 38.000 0.024 0.000 1.245 152 I HN -0.080 nan 8.210 nan 0.000 0.434 153 D N 7.270 127.698 120.400 0.047 0.000 2.233 153 D HA 0.464 5.104 4.640 0.000 0.000 0.240 153 D C -0.739 175.598 176.300 0.061 0.000 1.074 153 D CA -0.100 53.930 54.000 0.050 0.000 0.838 153 D CB 1.299 42.129 40.800 0.050 0.000 1.124 153 D HN 0.317 nan 8.370 nan 0.000 0.475 154 L N 3.163 124.424 121.223 0.064 0.000 2.360 154 L HA 0.528 4.868 4.340 0.000 0.000 0.271 154 L C 0.423 177.327 176.870 0.057 0.000 1.057 154 L CA -0.591 54.291 54.840 0.070 0.000 0.803 154 L CB 1.287 43.395 42.059 0.083 0.000 1.207 154 L HN 0.296 nan 8.230 nan 0.000 0.445 155 K N 0.417 120.848 120.400 0.052 0.000 2.551 155 K HA 0.501 4.821 4.320 0.000 0.000 0.269 155 K C -1.258 175.360 176.600 0.030 0.000 0.949 155 K CA -0.518 55.793 56.287 0.041 0.000 0.849 155 K CB 2.449 34.973 32.500 0.040 0.000 1.411 155 K HN 0.724 nan 8.250 nan 0.000 0.432 156 T N -1.713 112.856 114.554 0.026 0.000 2.924 156 T HA 0.352 4.702 4.350 0.000 0.000 0.291 156 T C 0.118 174.825 174.700 0.012 0.000 1.045 156 T CA -0.723 61.386 62.100 0.015 0.000 1.015 156 T CB 1.434 70.319 68.868 0.028 0.000 1.103 156 T HN 0.438 nan 8.240 nan 0.000 0.496 157 D N 0.236 120.638 120.400 0.004 0.000 2.333 157 D HA 0.157 4.797 4.640 0.000 0.000 0.208 157 D C 0.636 176.941 176.300 0.009 0.000 0.984 157 D CA 0.869 54.871 54.000 0.004 0.000 0.873 157 D CB 0.706 41.505 40.800 -0.003 0.000 0.935 157 D HN 0.708 nan 8.370 nan 0.000 0.521 158 T N -0.089 114.473 114.554 0.013 0.000 2.886 158 T HA 0.105 4.455 4.350 0.000 0.000 0.330 158 T C -0.943 173.772 174.700 0.025 0.000 1.488 158 T CA -0.682 61.428 62.100 0.017 0.000 1.054 158 T CB 1.681 70.558 68.868 0.015 0.000 1.348 158 T HN -0.176 nan 8.240 nan 0.000 0.489 159 D N 1.478 121.893 120.400 0.024 0.000 2.339 159 D HA 0.066 4.706 4.640 0.000 0.000 0.217 159 D C 0.267 176.583 176.300 0.027 0.000 1.050 159 D CA 0.067 54.084 54.000 0.028 0.000 0.856 159 D CB 0.222 41.036 40.800 0.023 0.000 0.922 159 D HN 0.318 nan 8.370 nan 0.000 0.518 160 Q N 1.206 121.020 119.800 0.023 0.000 2.296 160 Q HA 0.214 4.554 4.340 0.000 0.000 0.263 160 Q C -0.134 175.885 176.000 0.032 0.000 1.026 160 Q CA -0.368 55.448 55.803 0.021 0.000 0.912 160 Q CB 1.844 30.592 28.738 0.016 0.000 1.198 160 Q HN 0.047 nan 8.270 nan 0.000 0.407 161 V N 3.200 123.134 119.914 0.033 0.000 2.585 161 V HA -0.089 4.031 4.120 0.000 0.000 0.296 161 V C 0.622 176.740 176.094 0.040 0.000 1.035 161 V CA -0.150 62.180 62.300 0.050 0.000 1.084 161 V CB 0.695 32.532 31.823 0.025 0.000 0.953 161 V HN 0.628 nan 8.190 nan 0.000 0.483 162 D N 4.437 124.868 120.400 0.052 0.000 2.382 162 D HA 0.092 4.732 4.640 0.000 0.000 0.259 162 D C 0.491 176.819 176.300 0.047 0.000 1.224 162 D CA 0.340 54.367 54.000 0.045 0.000 0.894 162 D CB 0.799 41.629 40.800 0.051 0.000 1.127 162 D HN 0.470 nan 8.370 nan 0.000 0.487 163 L N 2.821 124.070 121.223 0.042 0.000 2.808 163 L HA 0.027 4.367 4.340 0.000 0.000 0.246 163 L C 2.066 178.989 176.870 0.088 0.000 1.153 163 L CA -0.050 54.826 54.840 0.059 0.000 0.956 163 L CB 0.075 42.136 42.059 0.004 0.000 1.270 163 L HN 0.355 nan 8.230 nan 0.000 0.528 164 S N -1.870 113.870 115.700 0.067 0.000 2.500 164 S HA -0.076 4.394 4.470 0.000 0.000 0.239 164 S C 1.525 176.173 174.600 0.080 0.000 0.989 164 S CA 0.933 59.173 58.200 0.067 0.000 0.951 164 S CB -0.079 63.153 63.200 0.054 0.000 0.759 164 S HN 0.277 nan 8.310 nan 0.000 0.523 165 S N -0.074 115.674 115.700 0.081 0.000 2.593 165 S HA 0.328 4.798 4.470 0.000 0.000 0.236 165 S C -0.230 174.414 174.600 0.074 0.000 0.991 165 S CA -0.738 57.498 58.200 0.061 0.000 0.963 165 S CB -0.198 63.006 63.200 0.006 0.000 0.865 165 S HN 0.630 nan 8.310 nan 0.000 0.488 166 Y N 2.676 122.982 120.300 0.011 0.000 2.620 166 Y HA 0.085 4.636 4.550 0.000 0.000 0.330 166 Y C 0.111 176.067 175.900 0.094 0.000 1.186 166 Y CA -0.608 57.513 58.100 0.036 0.000 1.467 166 Y CB 0.144 38.617 38.460 0.022 0.000 1.262 166 Y HN 0.290 nan 8.280 nan 0.000 0.550 167 Y N 6.511 126.429 120.300 -0.637 0.000 2.713 167 Y HA 0.204 4.754 4.550 0.000 0.000 0.341 167 Y C 0.975 176.783 175.900 -0.152 0.000 1.167 167 Y CA -0.572 57.319 58.100 -0.349 0.000 1.503 167 Y CB 0.334 38.568 38.460 -0.378 0.000 1.199 167 Y HN 0.784 nan 8.280 nan 0.000 0.525 168 A N 3.668 126.348 122.820 -0.233 0.000 2.024 168 A HA -0.129 4.192 4.320 0.000 0.000 0.220 168 A C 1.809 179.130 177.584 -0.438 0.000 1.164 168 A CA 1.847 53.758 52.037 -0.210 0.000 0.643 168 A CB -0.385 18.561 19.000 -0.089 0.000 0.806 168 A HN 0.648 nan 8.150 nan 0.000 0.451 169 S N -0.301 114.745 115.700 -1.089 0.000 2.574 169 S HA 0.225 4.695 4.470 0.000 0.000 0.242 169 S C 0.566 174.658 174.600 -0.847 0.000 0.982 169 S CA 0.103 57.779 58.200 -0.872 0.000 0.977 169 S CB -0.113 62.730 63.200 -0.595 0.000 0.814 169 S HN 0.544 nan 8.310 nan 0.000 0.464 170 S N 1.766 117.033 115.700 -0.723 0.000 2.566 170 S HA 0.081 4.551 4.470 0.000 0.000 0.280 170 S C 1.377 175.934 174.600 -0.071 0.000 1.343 170 S CA -0.170 57.957 58.200 -0.121 0.000 1.036 170 S CB 0.425 63.650 63.200 0.042 0.000 0.866 170 S HN 0.194 nan 8.310 nan 0.000 0.526 171 K N 1.924 122.279 120.400 -0.076 0.000 2.362 171 K HA -0.017 4.303 4.320 0.000 0.000 0.200 171 K C -0.500 175.765 176.600 -0.559 0.000 1.046 171 K CA 1.010 57.084 56.287 -0.356 0.000 0.952 171 K CB -0.244 31.939 32.500 -0.530 0.000 0.753 171 K HN 0.653 nan 8.250 nan 0.000 0.466 172 Y N 1.272 121.661 120.300 0.149 0.000 2.361 172 Y HA 0.182 4.732 4.550 0.000 0.000 0.337 172 Y C -0.045 175.988 175.900 0.222 0.000 0.965 172 Y CA -1.502 56.720 58.100 0.203 0.000 1.091 172 Y CB 1.294 39.891 38.460 0.227 0.000 1.182 172 Y HN -0.021 nan 8.280 nan 0.000 0.450 173 E N 2.794 123.161 120.200 0.278 0.000 2.216 173 E HA 0.470 4.820 4.350 0.000 0.000 0.279 173 E C -0.898 175.743 176.600 0.069 0.000 0.997 173 E CA -0.810 55.674 56.400 0.139 0.000 0.817 173 E CB 1.449 31.196 29.700 0.079 0.000 1.096 173 E HN 0.353 nan 8.360 nan 0.000 0.393 174 I N 4.352 124.816 120.570 -0.177 0.000 2.396 174 I HA -0.012 4.158 4.170 0.000 0.000 0.289 174 I C 1.033 177.110 176.117 -0.068 0.000 1.056 174 I CA -0.065 61.129 61.300 -0.176 0.000 1.365 174 I CB 0.435 38.160 38.000 -0.458 0.000 1.407 174 I HN 0.818 nan 8.210 nan 0.000 0.509 175 L N 4.721 125.949 121.223 0.009 0.000 2.202 175 L HA 0.026 4.366 4.340 0.000 0.000 0.205 175 L C 0.758 177.622 176.870 -0.010 0.000 1.083 175 L CA 0.647 55.489 54.840 0.002 0.000 0.790 175 L CB -0.195 41.873 42.059 0.014 0.000 0.942 175 L HN 0.805 nan 8.230 nan 0.000 0.452 176 S N -1.310 114.387 115.700 -0.004 0.000 2.552 176 S HA 0.765 5.235 4.470 0.000 0.000 0.272 176 S C -1.109 173.485 174.600 -0.010 0.000 1.150 176 S CA -0.415 57.778 58.200 -0.012 0.000 0.849 176 S CB 2.263 65.461 63.200 -0.003 0.000 1.113 176 S HN 0.086 nan 8.310 nan 0.000 0.458 177 A N 1.651 124.459 122.820 -0.020 0.000 2.476 177 A HA 0.804 5.124 4.320 0.000 0.000 0.280 177 A C -0.210 177.364 177.584 -0.017 0.000 1.081 177 A CA -0.264 51.758 52.037 -0.026 0.000 0.753 177 A CB 0.948 19.919 19.000 -0.048 0.000 1.248 177 A HN 1.734 nan 8.150 nan 0.000 0.424 178 T N 0.024 114.568 114.554 -0.017 0.000 2.912 178 T HA 0.730 5.080 4.350 0.000 0.000 0.288 178 T C -0.609 174.086 174.700 -0.008 0.000 1.030 178 T CA -0.678 61.420 62.100 -0.004 0.000 1.020 178 T CB 1.526 70.395 68.868 0.001 0.000 1.056 178 T HN 0.822 nan 8.240 nan 0.000 0.480 179 Q N 0.979 120.795 119.800 0.027 0.000 2.339 179 Q HA 0.585 4.925 4.340 0.000 0.000 0.268 179 Q C -1.382 174.652 176.000 0.056 0.000 1.027 179 Q CA -0.903 54.935 55.803 0.059 0.000 0.759 179 Q CB 1.445 30.275 28.738 0.154 0.000 1.244 179 Q HN 0.662 nan 8.270 nan 0.000 0.464 180 T N 1.623 116.205 114.554 0.047 0.000 2.812 180 T HA 0.386 4.736 4.350 0.000 0.000 0.282 180 T C -0.520 174.209 174.700 0.048 0.000 0.990 180 T CA -0.802 61.322 62.100 0.040 0.000 0.960 180 T CB 1.642 70.525 68.868 0.025 0.000 0.948 180 T HN 0.566 nan 8.240 nan 0.000 0.438 181 R N 2.588 123.116 120.500 0.047 0.000 2.442 181 R HA 0.224 4.564 4.340 0.000 0.000 0.291 181 R C -0.556 175.769 176.300 0.042 0.000 1.069 181 R CA -0.014 56.116 56.100 0.050 0.000 1.022 181 R CB 0.426 30.753 30.300 0.045 0.000 0.976 181 R HN 0.647 nan 8.270 nan 0.000 0.443 182 Q N 2.622 122.449 119.800 0.046 0.000 2.365 182 Q HA 0.427 4.767 4.340 0.000 0.000 0.269 182 Q C -1.244 174.779 176.000 0.038 0.000 1.061 182 Q CA -1.032 54.794 55.803 0.039 0.000 0.816 182 Q CB 3.025 31.786 28.738 0.039 0.000 1.325 182 Q HN 0.363 nan 8.270 nan 0.000 0.446 183 V N 2.472 122.399 119.914 0.022 0.000 2.513 183 V HA 0.487 4.607 4.120 0.000 0.000 0.299 183 V C -0.438 175.645 176.094 -0.018 0.000 1.035 183 V CA -0.538 61.759 62.300 -0.004 0.000 0.889 183 V CB 1.585 33.410 31.823 0.004 0.000 0.988 183 V HN 0.829 nan 8.190 nan 0.000 0.440 184 Q N 2.933 122.683 119.800 -0.085 0.000 2.534 184 Q HA 0.607 4.947 4.340 0.000 0.000 0.290 184 Q C -1.683 174.141 176.000 -0.293 0.000 0.991 184 Q CA -1.041 54.689 55.803 -0.122 0.000 0.783 184 Q CB 2.508 31.136 28.738 -0.183 0.000 1.470 184 Q HN 0.749 nan 8.270 nan 0.000 0.406 185 H N 0.067 119.022 119.070 -0.192 0.000 2.621 185 H HA 0.412 4.968 4.556 0.000 0.000 0.360 185 H C -1.135 173.987 175.328 -0.343 0.000 1.163 185 H CA -0.651 55.323 56.048 -0.122 0.000 1.194 185 H CB 1.451 31.188 29.762 -0.041 0.000 1.649 185 H HN 0.561 nan 8.280 nan 0.000 0.532 186 Y N -0.077 120.290 120.300 0.112 0.000 2.453 186 Y HA -0.008 4.542 4.550 0.000 0.000 0.326 186 Y C 1.860 177.785 175.900 0.042 0.000 1.186 186 Y CA -0.386 57.721 58.100 0.012 0.000 1.200 186 Y CB 1.424 39.819 38.460 -0.107 0.000 1.247 186 Y HN 0.676 nan 8.280 nan 0.000 0.482 187 S N -0.163 115.628 115.700 0.152 0.000 2.383 187 S HA -0.240 4.230 4.470 0.000 0.000 0.229 187 S C 1.913 176.567 174.600 0.091 0.000 1.030 187 S CA 1.663 59.916 58.200 0.088 0.000 1.002 187 S CB -1.100 62.133 63.200 0.056 0.000 0.829 187 S HN 0.921 nan 8.310 nan 0.000 0.467 188 C N 0.490 119.850 119.300 0.101 0.000 2.432 188 C HA 0.403 4.863 4.460 0.000 0.000 0.282 188 C C 1.139 176.187 174.990 0.097 0.000 1.388 188 C CA -0.983 58.079 59.018 0.075 0.000 1.777 188 C CB -2.158 25.608 27.740 0.043 0.000 1.882 188 C HN 0.637 nan 8.230 nan 0.000 0.520 189 C N -0.349 119.039 119.300 0.147 0.000 2.994 189 C HA 0.527 4.987 4.460 0.000 0.000 0.305 189 C C -1.499 173.612 174.990 0.202 0.000 1.251 189 C CA -0.518 58.600 59.018 0.168 0.000 1.478 189 C CB 1.498 29.358 27.740 0.200 0.000 1.922 189 C HN 0.196 nan 8.230 nan 0.000 0.472 190 P HA -0.020 nan 4.420 nan 0.000 0.224 190 P C 0.196 177.590 177.300 0.157 0.000 1.157 190 P CA 0.960 64.189 63.100 0.216 0.000 0.799 190 P CB 0.036 31.883 31.700 0.245 0.000 0.809 191 E N 1.928 122.096 120.200 -0.052 0.000 2.354 191 E HA 0.167 4.517 4.350 0.000 0.000 0.269 191 E C -2.474 173.723 176.600 -0.672 0.000 1.036 191 E CA -2.302 53.667 56.400 -0.719 0.000 0.876 191 E CB 0.068 29.301 29.700 -0.778 0.000 1.009 191 E HN 0.143 nan 8.360 nan 0.000 0.416 192 P HA 0.197 nan 4.420 nan 0.000 0.279 192 P C -1.282 175.608 177.300 -0.683 0.000 1.252 192 P CA -0.385 62.223 63.100 -0.819 0.000 0.811 192 P CB 0.361 31.694 31.700 -0.612 0.000 1.035 193 Y N 0.557 120.701 120.300 -0.260 0.000 2.364 193 Y HA 0.500 5.050 4.550 0.000 0.000 0.340 193 Y C 0.597 176.480 175.900 -0.029 0.000 0.975 193 Y CA -0.492 57.576 58.100 -0.053 0.000 1.089 193 Y CB 1.578 40.121 38.460 0.137 0.000 1.192 193 Y HN 0.152 nan 8.280 nan 0.000 0.454 194 I N 3.617 124.266 120.570 0.131 0.000 2.693 194 I HA 0.464 4.634 4.170 0.000 0.000 0.303 194 I C -1.063 175.157 176.117 0.171 0.000 1.025 194 I CA -0.555 60.807 61.300 0.103 0.000 1.086 194 I CB 2.009 40.038 38.000 0.049 0.000 1.268 194 I HN 0.686 nan 8.210 nan 0.000 0.440 195 D N 2.834 123.309 120.400 0.125 0.000 2.665 195 D HA 0.442 5.082 4.640 0.000 0.000 0.287 195 D C -1.505 174.841 176.300 0.076 0.000 1.266 195 D CA -0.492 53.566 54.000 0.096 0.000 0.830 195 D CB 1.596 42.433 40.800 0.062 0.000 1.356 195 D HN 0.133 nan 8.370 nan 0.000 0.437 196 V N 0.980 120.945 119.914 0.086 0.000 2.407 196 V HA 0.428 4.548 4.120 0.000 0.000 0.291 196 V C -0.554 175.602 176.094 0.104 0.000 1.018 196 V CA -0.810 61.563 62.300 0.122 0.000 0.842 196 V CB 1.087 33.031 31.823 0.202 0.000 0.996 196 V HN 0.621 nan 8.190 nan 0.000 0.426 197 N N 4.151 122.879 118.700 0.048 0.000 2.420 197 N HA 0.297 5.037 4.740 0.000 0.000 0.249 197 N C -0.807 174.684 175.510 -0.031 0.000 1.033 197 N CA -0.362 52.685 53.050 -0.005 0.000 0.944 197 N CB 1.134 39.619 38.487 -0.004 0.000 1.113 197 N HN 0.591 nan 8.380 nan 0.000 0.502 198 L N 5.234 126.395 121.223 -0.103 0.000 2.283 198 L HA 0.428 4.768 4.340 0.000 0.000 0.287 198 L C -1.131 175.644 176.870 -0.158 0.000 1.073 198 L CA -0.275 54.437 54.840 -0.212 0.000 0.822 198 L CB 0.622 42.411 42.059 -0.450 0.000 1.186 198 L HN 0.254 nan 8.230 nan 0.000 0.436 199 V N 6.226 126.086 119.914 -0.089 0.000 2.409 199 V HA 0.526 4.646 4.120 0.000 0.000 0.291 199 V C -0.431 175.660 176.094 -0.005 0.000 1.020 199 V CA -0.612 61.670 62.300 -0.029 0.000 0.848 199 V CB 1.795 33.614 31.823 -0.008 0.000 0.990 199 V HN 0.483 nan 8.190 nan 0.000 0.430 200 V N 5.028 124.976 119.914 0.057 0.000 2.531 200 V HA 0.506 4.626 4.120 0.000 0.000 0.301 200 V C -0.200 176.028 176.094 0.223 0.000 1.034 200 V CA -0.889 61.478 62.300 0.111 0.000 0.865 200 V CB 1.993 33.875 31.823 0.098 0.000 0.995 200 V HN 0.823 nan 8.190 nan 0.000 0.424 201 K N 5.395 125.895 120.400 0.167 0.000 2.307 201 K HA 0.746 5.066 4.320 0.000 0.000 0.263 201 K C -1.394 175.318 176.600 0.187 0.000 0.973 201 K CA -0.419 55.937 56.287 0.115 0.000 0.846 201 K CB 1.310 33.826 32.500 0.027 0.000 1.100 201 K HN 0.631 nan 8.250 nan 0.000 0.438 202 F N 1.212 121.155 119.950 -0.012 0.000 2.686 202 F HA 0.620 5.147 4.527 0.000 0.000 0.311 202 F C -1.380 174.447 175.800 0.045 0.000 1.128 202 F CA -1.204 56.800 58.000 0.007 0.000 0.946 202 F CB 1.100 40.105 39.000 0.009 0.000 1.336 202 F HN 0.514 nan 8.300 nan 0.000 0.457 203 R N 0.436 121.078 120.500 0.237 0.000 2.764 203 R HA 0.500 4.840 4.340 0.000 0.000 0.270 203 R C -1.511 175.007 176.300 0.363 0.000 1.014 203 R CA -0.987 55.218 56.100 0.175 0.000 0.904 203 R CB 1.916 32.254 30.300 0.062 0.000 1.236 203 R HN 0.848 nan 8.270 nan 0.000 0.466 204 E N 1.476 121.852 120.200 0.293 0.000 2.408 204 E HA 0.144 4.494 4.350 0.000 0.000 0.259 204 E C -0.488 176.136 176.600 0.039 0.000 1.110 204 E CA 0.128 56.620 56.400 0.155 0.000 0.929 204 E CB 0.581 30.341 29.700 0.100 0.000 0.971 204 E HN 0.498 nan 8.360 nan 0.000 0.438 205 R N 0.000 120.461 120.500 -0.065 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.072 56.100 -0.047 0.000 0.921 205 R CB 0.000 30.290 30.300 -0.018 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535