REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2c9t_1_B 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 -0.039 0.000 1.003 1 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 1 Q CB 0.000 28.727 28.738 -0.018 0.000 1.108 2 A N 1.524 124.326 122.820 -0.030 0.000 1.845 2 A HA -0.203 4.117 4.320 0.000 0.000 0.215 2 A C 1.734 179.294 177.584 -0.040 0.000 1.195 2 A CA 2.042 54.059 52.037 -0.033 0.000 0.616 2 A CB -0.752 18.233 19.000 -0.025 0.000 0.832 2 A HN 0.364 nan 8.150 nan 0.000 0.443 3 N N -0.342 118.339 118.700 -0.031 0.000 2.223 3 N HA -0.123 4.617 4.740 0.000 0.000 0.185 3 N C 1.544 177.014 175.510 -0.066 0.000 1.016 3 N CA 1.402 54.442 53.050 -0.017 0.000 0.863 3 N CB -0.504 37.987 38.487 0.007 0.000 0.983 3 N HN 0.410 nan 8.380 nan 0.000 0.429 4 L N 0.837 121.990 121.223 -0.116 0.000 2.072 4 L HA 0.086 4.426 4.340 0.000 0.000 0.205 4 L C 2.104 178.808 176.870 -0.277 0.000 1.079 4 L CA 1.289 55.986 54.840 -0.238 0.000 0.752 4 L CB -0.531 41.424 42.059 -0.174 0.000 0.906 4 L HN 0.076 nan 8.230 nan 0.000 0.436 5 M N -1.092 118.411 119.600 -0.162 0.000 2.159 5 M HA -0.233 4.247 4.480 0.000 0.000 0.263 5 M C 2.451 178.661 176.300 -0.150 0.000 1.063 5 M CA 1.687 56.904 55.300 -0.138 0.000 1.110 5 M CB -0.277 32.278 32.600 -0.076 0.000 1.374 5 M HN 0.229 nan 8.290 nan 0.000 0.411 6 R N 0.405 120.836 120.500 -0.115 0.000 2.066 6 R HA -0.159 4.181 4.340 0.000 0.000 0.232 6 R C 2.110 178.337 176.300 -0.121 0.000 1.131 6 R CA 1.244 57.309 56.100 -0.059 0.000 0.955 6 R CB -0.361 29.950 30.300 0.019 0.000 0.851 6 R HN 0.219 nan 8.270 nan 0.000 0.432 7 L N 1.613 122.663 121.223 -0.288 0.000 2.013 7 L HA -0.216 4.124 4.340 0.000 0.000 0.212 7 L C 1.691 178.051 176.870 -0.850 0.000 1.073 7 L CA 1.972 56.304 54.840 -0.847 0.000 0.753 7 L CB -0.379 40.940 42.059 -1.235 0.000 0.890 7 L HN 0.103 nan 8.230 nan 0.000 0.432 8 K N -1.311 118.631 120.400 -0.763 0.000 2.097 8 K HA -0.115 4.205 4.320 0.000 0.000 0.205 8 K C 2.330 178.669 176.600 -0.435 0.000 1.050 8 K CA 1.272 57.109 56.287 -0.749 0.000 0.938 8 K CB -0.280 31.983 32.500 -0.395 0.000 0.718 8 K HN 0.408 nan 8.250 nan 0.000 0.442 9 S N 1.340 116.891 115.700 -0.249 0.000 2.356 9 S HA -0.175 4.295 4.470 0.000 0.000 0.223 9 S C 1.453 175.981 174.600 -0.119 0.000 1.032 9 S CA 1.617 59.749 58.200 -0.113 0.000 1.005 9 S CB -0.227 62.933 63.200 -0.067 0.000 0.867 9 S HN 0.182 nan 8.310 nan 0.000 0.449 10 D N 1.215 121.518 120.400 -0.161 0.000 2.117 10 D HA -0.039 4.601 4.640 0.000 0.000 0.197 10 D C 1.963 178.161 176.300 -0.171 0.000 0.987 10 D CA 1.021 54.955 54.000 -0.109 0.000 0.829 10 D CB -0.416 40.368 40.800 -0.027 0.000 0.961 10 D HN 0.389 nan 8.370 nan 0.000 0.460 11 L N -0.729 120.254 121.223 -0.401 0.000 2.109 11 L HA -0.093 4.247 4.340 0.000 0.000 0.207 11 L C 1.823 178.561 176.870 -0.221 0.000 1.086 11 L CA 0.758 55.331 54.840 -0.444 0.000 0.760 11 L CB -0.071 41.475 42.059 -0.854 0.000 0.910 11 L HN -0.013 nan 8.230 nan 0.000 0.437 12 F N -1.397 118.549 119.950 -0.006 0.000 2.602 12 F HA 0.124 4.651 4.527 -0.000 0.000 0.284 12 F C 1.605 177.422 175.800 0.028 0.000 1.111 12 F CA -0.067 57.950 58.000 0.029 0.000 1.405 12 F CB -0.385 38.630 39.000 0.025 0.000 1.121 12 F HN 0.015 nan 8.300 nan 0.000 0.603 13 N N 0.189 118.984 118.700 0.158 0.000 2.251 13 N HA 0.129 4.869 4.740 0.000 0.000 0.217 13 N C 1.186 176.738 175.510 0.069 0.000 1.124 13 N CA 0.127 53.239 53.050 0.103 0.000 0.843 13 N CB 0.137 38.667 38.487 0.072 0.000 1.024 13 N HN 0.265 nan 8.380 nan 0.000 0.501 14 R N -0.446 120.095 120.500 0.068 0.000 2.335 14 R HA 0.185 4.525 4.340 0.000 0.000 0.210 14 R C 0.170 176.508 176.300 0.063 0.000 0.892 14 R CA 0.138 56.270 56.100 0.054 0.000 1.048 14 R CB 0.566 30.891 30.300 0.041 0.000 1.067 14 R HN 0.151 nan 8.270 nan 0.000 0.524 15 S N 0.085 115.835 115.700 0.082 0.000 2.615 15 S HA 0.502 4.972 4.470 0.000 0.000 0.269 15 S C -2.920 171.738 174.600 0.098 0.000 1.161 15 S CA -1.307 56.942 58.200 0.082 0.000 0.817 15 S CB 1.540 64.791 63.200 0.085 0.000 1.131 15 S HN -0.192 nan 8.310 nan 0.000 0.467 16 P HA 0.213 nan 4.420 nan 0.000 0.270 16 P C 0.003 177.378 177.300 0.125 0.000 1.223 16 P CA -0.468 62.686 63.100 0.090 0.000 0.785 16 P CB 0.253 31.994 31.700 0.067 0.000 0.923 17 M N 1.225 120.902 119.600 0.129 0.000 2.246 17 M HA -0.060 4.420 4.480 0.000 0.000 0.327 17 M C 0.141 176.558 176.300 0.195 0.000 1.090 17 M CA 0.230 55.635 55.300 0.176 0.000 1.087 17 M CB -0.123 32.570 32.600 0.154 0.000 1.587 17 M HN 0.399 nan 8.290 nan 0.000 0.444 18 Y N 6.664 127.037 120.300 0.121 0.000 2.632 18 Y HA 0.084 4.634 4.550 -0.000 0.000 0.329 18 Y C -1.494 174.419 175.900 0.022 0.000 1.174 18 Y CA -1.294 56.837 58.100 0.050 0.000 1.469 18 Y CB 0.297 38.780 38.460 0.038 0.000 1.242 18 Y HN 0.403 nan 8.280 nan 0.000 0.540 19 P HA 0.190 nan 4.420 nan 0.000 0.255 19 P C 0.238 177.213 177.300 -0.542 0.000 1.301 19 P CA 1.009 63.887 63.100 -0.370 0.000 0.817 19 P CB -0.271 31.282 31.700 -0.246 0.000 1.259 20 G N 1.504 109.532 108.800 -1.287 0.000 2.781 20 G HA2 -0.132 3.828 3.960 0.000 0.000 0.683 20 G HA3 -0.132 3.828 3.960 0.000 0.000 0.683 20 G C -3.028 171.293 174.900 -0.965 0.000 1.390 20 G CA -0.807 43.559 45.100 -1.222 0.000 0.850 20 G HN 0.106 nan 8.290 nan 0.000 0.557 21 P HA 0.476 nan 4.420 nan 0.000 0.272 21 P C 0.375 177.562 177.300 -0.188 0.000 1.240 21 P CA 0.750 63.608 63.100 -0.403 0.000 0.791 21 P CB 1.167 32.593 31.700 -0.457 0.000 0.978 22 T N -3.441 111.064 114.554 -0.082 0.000 2.754 22 T HA 0.359 4.709 4.350 0.000 0.000 0.296 22 T C 0.889 175.602 174.700 0.023 0.000 1.205 22 T CA -0.765 61.344 62.100 0.015 0.000 1.009 22 T CB 1.381 70.248 68.868 -0.002 0.000 1.368 22 T HN 0.157 nan 8.240 nan 0.000 0.509 23 K N -0.127 120.301 120.400 0.046 0.000 2.209 23 K HA -0.043 4.277 4.320 0.000 0.000 0.204 23 K C 1.049 177.634 176.600 -0.025 0.000 1.048 23 K CA 1.558 57.858 56.287 0.023 0.000 0.940 23 K CB -0.134 32.378 32.500 0.019 0.000 0.729 23 K HN 0.507 nan 8.250 nan 0.000 0.451 24 D N -0.390 119.998 120.400 -0.019 0.000 2.354 24 D HA -0.038 4.602 4.640 0.000 0.000 0.209 24 D C -0.247 176.043 176.300 -0.017 0.000 1.015 24 D CA 0.695 54.679 54.000 -0.026 0.000 0.867 24 D CB 0.419 41.207 40.800 -0.020 0.000 0.933 24 D HN 0.163 nan 8.370 nan 0.000 0.520 25 D N 0.467 120.859 120.400 -0.014 0.000 2.772 25 D HA 0.146 4.786 4.640 0.000 0.000 0.326 25 D C -2.650 173.639 176.300 -0.017 0.000 1.207 25 D CA -1.802 52.195 54.000 -0.006 0.000 0.777 25 D CB 1.089 41.894 40.800 0.008 0.000 1.169 25 D HN -0.132 nan 8.370 nan 0.000 0.506 26 P HA 0.246 nan 4.420 nan 0.000 0.272 26 P C -0.376 176.916 177.300 -0.012 0.000 1.230 26 P CA -0.576 62.517 63.100 -0.011 0.000 0.788 26 P CB 1.073 32.787 31.700 0.023 0.000 0.949 27 L N -1.257 119.954 121.223 -0.019 0.000 2.376 27 L HA 0.677 5.017 4.340 0.000 0.000 0.258 27 L C -1.272 175.629 176.870 0.051 0.000 1.013 27 L CA -0.623 54.226 54.840 0.015 0.000 0.822 27 L CB 2.297 44.353 42.059 -0.005 0.000 1.388 27 L HN 0.125 nan 8.230 nan 0.000 0.413 28 T N 2.159 116.767 114.554 0.091 0.000 2.758 28 T HA 0.510 4.860 4.350 0.000 0.000 0.285 28 T C -0.261 174.537 174.700 0.163 0.000 0.981 28 T CA -0.294 61.867 62.100 0.102 0.000 0.965 28 T CB 1.538 70.453 68.868 0.079 0.000 0.927 28 T HN 0.410 nan 8.240 nan 0.000 0.448 29 V N 4.247 124.252 119.914 0.151 0.000 2.383 29 V HA 0.329 4.449 4.120 0.000 0.000 0.275 29 V C 0.577 176.752 176.094 0.135 0.000 1.036 29 V CA -0.608 61.809 62.300 0.195 0.000 0.889 29 V CB 1.461 33.373 31.823 0.148 0.000 0.985 29 V HN 0.928 nan 8.190 nan 0.000 0.459 30 T N 6.851 121.489 114.554 0.139 0.000 2.743 30 T HA 0.543 4.893 4.350 0.000 0.000 0.293 30 T C -0.508 174.210 174.700 0.030 0.000 0.945 30 T CA -0.107 62.034 62.100 0.069 0.000 1.030 30 T CB 0.840 69.736 68.868 0.047 0.000 0.912 30 T HN 0.325 nan 8.240 nan 0.000 0.483 31 L N 3.435 124.641 121.223 -0.029 0.000 2.362 31 L HA 0.825 5.165 4.340 0.000 0.000 0.275 31 L C 0.006 176.745 176.870 -0.219 0.000 0.998 31 L CA 0.019 54.771 54.840 -0.147 0.000 0.820 31 L CB 1.605 43.593 42.059 -0.118 0.000 1.270 31 L HN 0.772 nan 8.230 nan 0.000 0.415 32 G N 2.974 111.538 108.800 -0.393 0.000 2.706 32 G HA2 0.615 4.575 3.960 0.000 0.000 0.297 32 G HA3 0.615 4.575 3.960 0.000 0.000 0.297 32 G C -1.948 172.585 174.900 -0.613 0.000 1.403 32 G CA -0.372 44.527 45.100 -0.334 0.000 0.954 32 G HN 0.255 nan 8.290 nan 0.000 0.500 33 F N 0.448 120.319 119.950 -0.131 0.000 2.482 33 F HA 0.515 5.042 4.527 0.000 0.000 0.331 33 F C 0.497 176.260 175.800 -0.062 0.000 1.115 33 F CA -0.630 57.285 58.000 -0.143 0.000 0.955 33 F CB 2.964 41.789 39.000 -0.293 0.000 1.136 33 F HN 0.222 nan 8.300 nan 0.000 0.452 34 T N 5.001 119.636 114.554 0.135 0.000 2.853 34 T HA 0.323 4.673 4.350 0.000 0.000 0.317 34 T C -0.667 174.065 174.700 0.053 0.000 1.059 34 T CA -0.357 61.775 62.100 0.054 0.000 0.954 34 T CB 0.323 69.180 68.868 -0.019 0.000 0.994 34 T HN 0.309 nan 8.240 nan 0.000 0.479 35 L N 4.001 125.281 121.223 0.094 0.000 2.313 35 L HA 0.349 4.689 4.340 0.000 0.000 0.282 35 L C 1.226 178.212 176.870 0.193 0.000 1.092 35 L CA 0.321 55.259 54.840 0.164 0.000 0.831 35 L CB 1.062 43.204 42.059 0.139 0.000 1.159 35 L HN 0.635 nan 8.230 nan 0.000 0.442 36 Q N 2.093 121.938 119.800 0.075 0.000 2.259 36 Q HA 0.132 4.472 4.340 0.000 0.000 0.201 36 Q C -0.621 175.228 176.000 -0.252 0.000 0.938 36 Q CA 0.521 56.270 55.803 -0.090 0.000 0.872 36 Q CB 0.592 29.197 28.738 -0.221 0.000 0.971 36 Q HN 0.787 nan 8.270 nan 0.000 0.494 37 D N -1.043 119.312 120.400 -0.076 0.000 2.747 37 D HA 0.215 4.855 4.640 0.000 0.000 0.218 37 D C -1.583 174.801 176.300 0.141 0.000 1.230 37 D CA -0.352 53.560 54.000 -0.145 0.000 0.774 37 D CB 1.197 41.915 40.800 -0.136 0.000 1.667 37 D HN 0.118 nan 8.370 nan 0.000 0.499 38 I N 3.928 124.649 120.570 0.251 0.000 2.301 38 I HA 0.178 4.348 4.170 0.000 0.000 0.292 38 I C 1.337 177.574 176.117 0.200 0.000 1.046 38 I CA -0.547 60.826 61.300 0.123 0.000 1.282 38 I CB 1.460 39.403 38.000 -0.095 0.000 1.409 38 I HN 0.271 nan 8.210 nan 0.000 0.484 39 V N 6.051 126.037 119.914 0.119 0.000 2.331 39 V HA -0.027 4.093 4.120 0.000 0.000 0.242 39 V C 0.678 176.892 176.094 0.201 0.000 1.034 39 V CA 1.298 63.679 62.300 0.135 0.000 1.027 39 V CB -0.350 31.512 31.823 0.064 0.000 0.667 39 V HN 0.863 nan 8.190 nan 0.000 0.457 40 K N 0.178 120.647 120.400 0.114 0.000 2.533 40 K HA 0.670 4.990 4.320 0.000 0.000 0.272 40 K C -1.426 175.148 176.600 -0.043 0.000 0.985 40 K CA -0.666 55.693 56.287 0.120 0.000 0.876 40 K CB 2.666 35.227 32.500 0.102 0.000 1.452 40 K HN -0.003 nan 8.250 nan 0.000 0.439 41 V N -1.408 118.494 119.914 -0.020 0.000 2.823 41 V HA 0.602 4.722 4.120 0.000 0.000 0.312 41 V C -1.462 174.635 176.094 0.004 0.000 1.072 41 V CA -0.499 61.764 62.300 -0.061 0.000 0.937 41 V CB 1.800 33.573 31.823 -0.083 0.000 1.013 41 V HN 0.918 nan 8.190 nan 0.000 0.430 42 D N 2.703 123.090 120.400 -0.023 0.000 2.440 42 D HA 0.349 4.989 4.640 0.000 0.000 0.252 42 D C 0.927 177.217 176.300 -0.017 0.000 1.180 42 D CA 0.309 54.304 54.000 -0.008 0.000 0.894 42 D CB 2.113 42.903 40.800 -0.016 0.000 1.111 42 D HN 0.851 nan 8.370 nan 0.000 0.544 43 S N 1.191 116.891 115.700 -0.000 0.000 2.562 43 S HA -0.100 4.370 4.470 0.000 0.000 0.221 43 S C 1.624 176.219 174.600 -0.008 0.000 0.975 43 S CA 0.614 58.811 58.200 -0.006 0.000 0.918 43 S CB -0.068 63.136 63.200 0.007 0.000 0.772 43 S HN 0.330 nan 8.310 nan 0.000 0.531 44 S N 1.403 117.100 115.700 -0.006 0.000 2.501 44 S HA 0.005 4.475 4.470 0.000 0.000 0.220 44 S C 1.586 176.178 174.600 -0.013 0.000 0.997 44 S CA 0.721 58.916 58.200 -0.007 0.000 0.919 44 S CB -0.566 62.633 63.200 -0.002 0.000 0.778 44 S HN 0.729 nan 8.310 nan 0.000 0.523 45 T N -2.407 112.134 114.554 -0.020 0.000 3.058 45 T HA 0.280 4.630 4.350 0.000 0.000 0.278 45 T C 0.018 174.692 174.700 -0.042 0.000 0.974 45 T CA -0.256 61.828 62.100 -0.026 0.000 0.893 45 T CB -0.456 68.397 68.868 -0.025 0.000 1.138 45 T HN 0.185 nan 8.240 nan 0.000 0.529 46 N N 2.396 121.066 118.700 -0.051 0.000 2.688 46 N HA -0.132 4.608 4.740 0.000 0.000 0.258 46 N C -0.958 174.478 175.510 -0.123 0.000 1.016 46 N CA 0.956 53.959 53.050 -0.077 0.000 0.747 46 N CB -1.212 37.237 38.487 -0.062 0.000 0.895 46 N HN 0.778 nan 8.380 nan 0.000 0.543 47 E N -0.892 119.229 120.200 -0.133 0.000 2.266 47 E HA 0.696 5.046 4.350 0.000 0.000 0.268 47 E C -0.575 175.894 176.600 -0.220 0.000 0.879 47 E CA -0.930 55.355 56.400 -0.192 0.000 0.762 47 E CB 2.324 31.960 29.700 -0.105 0.000 1.199 47 E HN -0.031 nan 8.360 nan 0.000 0.422 48 V N 1.835 121.525 119.914 -0.374 0.000 2.823 48 V HA 0.340 4.460 4.120 0.000 0.000 0.312 48 V C -1.140 174.888 176.094 -0.111 0.000 1.072 48 V CA -0.964 61.163 62.300 -0.290 0.000 0.937 48 V CB 2.235 33.819 31.823 -0.397 0.000 1.013 48 V HN 0.639 nan 8.190 nan 0.000 0.430 49 D N 3.684 124.079 120.400 -0.008 0.000 2.344 49 D HA 0.659 5.299 4.640 0.000 0.000 0.239 49 D C -0.659 175.713 176.300 0.120 0.000 1.064 49 D CA -0.055 54.001 54.000 0.093 0.000 0.829 49 D CB 1.688 42.518 40.800 0.051 0.000 1.129 49 D HN 0.307 nan 8.370 nan 0.000 0.506 50 L N 1.003 122.354 121.223 0.214 0.000 2.334 50 L HA 0.658 4.998 4.340 0.000 0.000 0.273 50 L C -0.415 176.547 176.870 0.153 0.000 1.013 50 L CA -1.293 53.675 54.840 0.212 0.000 0.816 50 L CB 1.929 44.175 42.059 0.313 0.000 1.278 50 L HN -0.027 nan 8.230 nan 0.000 0.431 51 V N 2.577 122.554 119.914 0.104 0.000 2.384 51 V HA 0.483 4.603 4.120 0.000 0.000 0.287 51 V C -0.890 175.245 176.094 0.068 0.000 1.020 51 V CA -0.511 61.778 62.300 -0.019 0.000 0.850 51 V CB 1.005 32.802 31.823 -0.044 0.000 0.987 51 V HN 0.662 nan 8.190 nan 0.000 0.436 52 Y N 3.302 123.640 120.300 0.063 0.000 2.615 52 Y HA 0.796 5.346 4.550 0.000 0.000 0.341 52 Y C -1.627 174.401 175.900 0.214 0.000 1.089 52 Y CA -1.861 56.275 58.100 0.060 0.000 1.049 52 Y CB 1.250 39.781 38.460 0.118 0.000 1.296 52 Y HN 0.406 nan 8.280 nan 0.000 0.470 53 Y N 0.884 121.293 120.300 0.181 0.000 2.326 53 Y HA 0.375 4.925 4.550 0.000 0.000 0.337 53 Y C 0.029 176.007 175.900 0.130 0.000 1.023 53 Y CA -1.886 56.254 58.100 0.067 0.000 1.143 53 Y CB 1.388 39.844 38.460 -0.007 0.000 1.183 53 Y HN 0.730 nan 8.280 nan 0.000 0.485 54 E N 3.813 124.130 120.200 0.196 0.000 2.014 54 E HA 0.200 4.550 4.350 0.000 0.000 0.275 54 E C -0.970 175.490 176.600 -0.233 0.000 0.997 54 E CA -0.528 55.784 56.400 -0.147 0.000 0.804 54 E CB 0.457 30.119 29.700 -0.064 0.000 1.090 54 E HN 0.648 nan 8.360 nan 0.000 0.401 55 Q N 3.174 122.819 119.800 -0.258 0.000 2.296 55 Q HA 0.144 4.484 4.340 0.000 0.000 0.262 55 Q C -0.602 175.314 176.000 -0.141 0.000 0.981 55 Q CA 0.279 55.981 55.803 -0.167 0.000 0.905 55 Q CB 1.075 29.742 28.738 -0.119 0.000 1.186 55 Q HN 0.438 nan 8.270 nan 0.000 0.399 56 Q N 2.348 122.146 119.800 -0.003 0.000 2.304 56 Q HA 0.547 4.887 4.340 0.000 0.000 0.270 56 Q C -0.933 175.224 176.000 0.261 0.000 1.035 56 Q CA -0.572 55.340 55.803 0.182 0.000 0.781 56 Q CB 2.432 31.379 28.738 0.347 0.000 1.261 56 Q HN 0.396 nan 8.270 nan 0.000 0.444 57 R N 1.853 122.512 120.500 0.265 0.000 2.628 57 R HA 0.678 5.018 4.340 0.000 0.000 0.288 57 R C -1.408 175.097 176.300 0.342 0.000 0.980 57 R CA -0.644 55.525 56.100 0.116 0.000 0.891 57 R CB 1.731 32.030 30.300 -0.001 0.000 1.188 57 R HN 0.766 nan 8.270 nan 0.000 0.450 58 W N 0.859 122.183 121.300 0.040 0.000 2.923 58 W HA 0.562 5.222 4.660 -0.000 0.000 0.373 58 W C -1.904 174.618 176.519 0.004 0.000 1.205 58 W CA -1.047 56.324 57.345 0.043 0.000 1.180 58 W CB 1.039 30.570 29.460 0.118 0.000 1.477 58 W HN 0.334 nan 8.180 nan 0.000 0.581 59 K N 1.778 122.222 120.400 0.072 0.000 2.535 59 K HA 0.582 4.902 4.320 0.000 0.000 0.250 59 K C -2.005 174.599 176.600 0.006 0.000 0.948 59 K CA -0.627 55.619 56.287 -0.068 0.000 0.796 59 K CB 1.598 34.055 32.500 -0.072 0.000 1.216 59 K HN 0.741 nan 8.250 nan 0.000 0.432 60 L N 4.471 125.657 121.223 -0.062 0.000 2.325 60 L HA 0.299 4.639 4.340 0.000 0.000 0.281 60 L C 0.933 177.747 176.870 -0.093 0.000 1.004 60 L CA -1.025 53.738 54.840 -0.129 0.000 0.823 60 L CB 1.537 43.463 42.059 -0.222 0.000 1.236 60 L HN 0.734 nan 8.230 nan 0.000 0.415 61 N N 1.100 119.753 118.700 -0.078 0.000 2.091 61 N HA -0.201 4.539 4.740 0.000 0.000 0.193 61 N C 1.770 177.276 175.510 -0.006 0.000 1.021 61 N CA 1.874 54.903 53.050 -0.035 0.000 0.862 61 N CB -0.105 38.373 38.487 -0.015 0.000 1.018 61 N HN 0.726 nan 8.380 nan 0.000 0.429 62 S N -0.278 115.411 115.700 -0.019 0.000 2.547 62 S HA 0.011 4.481 4.470 0.000 0.000 0.235 62 S C 1.559 176.210 174.600 0.086 0.000 0.980 62 S CA 0.479 58.703 58.200 0.041 0.000 0.941 62 S CB -0.219 63.014 63.200 0.055 0.000 0.763 62 S HN 0.281 nan 8.310 nan 0.000 0.532 63 L N 0.916 122.188 121.223 0.081 0.000 2.808 63 L HA 0.404 4.744 4.340 0.000 0.000 0.246 63 L C 0.375 177.394 176.870 0.247 0.000 1.153 63 L CA -0.288 54.660 54.840 0.180 0.000 0.956 63 L CB -0.023 42.136 42.059 0.167 0.000 1.270 63 L HN 0.397 nan 8.230 nan 0.000 0.528 64 M N -0.257 119.424 119.600 0.136 0.000 2.274 64 M HA 0.437 4.917 4.480 0.000 0.000 0.344 64 M C -0.817 175.631 176.300 0.247 0.000 1.161 64 M CA -0.441 54.898 55.300 0.064 0.000 1.126 64 M CB 0.613 33.184 32.600 -0.049 0.000 1.522 64 M HN 0.093 nan 8.290 nan 0.000 0.461 65 W N 0.204 121.539 121.300 0.057 0.000 3.062 65 W HA 0.617 5.278 4.660 0.001 0.000 0.336 65 W C -1.741 174.854 176.519 0.127 0.000 1.224 65 W CA -0.933 56.452 57.345 0.066 0.000 1.159 65 W CB 0.634 30.039 29.460 -0.091 0.000 1.454 65 W HN 0.563 nan 8.180 nan 0.000 0.569 66 D N 2.099 122.717 120.400 0.362 0.000 2.347 66 D HA 0.301 4.941 4.640 0.000 0.000 0.235 66 D C -1.536 174.975 176.300 0.353 0.000 1.149 66 D CA -2.436 51.678 54.000 0.189 0.000 0.850 66 D CB 1.910 42.808 40.800 0.162 0.000 1.061 66 D HN 0.051 nan 8.370 nan 0.000 0.487 67 P HA -0.123 nan 4.420 nan 0.000 0.219 67 P C 1.044 178.463 177.300 0.199 0.000 1.146 67 P CA 0.745 63.998 63.100 0.255 0.000 0.808 67 P CB 0.280 31.948 31.700 -0.053 0.000 0.779 68 N N 0.130 118.884 118.700 0.089 0.000 2.289 68 N HA -0.166 4.574 4.740 0.000 0.000 0.184 68 N C 1.356 176.868 175.510 0.002 0.000 1.016 68 N CA 1.213 54.283 53.050 0.033 0.000 0.872 68 N CB -0.408 38.081 38.487 0.003 0.000 0.973 68 N HN 0.187 nan 8.380 nan 0.000 0.433 69 E N -1.650 118.551 120.200 0.001 0.000 2.481 69 E HA -0.061 4.289 4.350 0.000 0.000 0.195 69 E C -0.249 176.021 176.600 -0.550 0.000 1.047 69 E CA 0.382 56.625 56.400 -0.262 0.000 0.867 69 E CB 0.180 29.676 29.700 -0.340 0.000 0.858 69 E HN 0.540 nan 8.360 nan 0.000 0.513 70 Y N -0.187 120.132 120.300 0.031 0.000 2.577 70 Y HA 0.299 4.849 4.550 -0.000 0.000 0.307 70 Y C 0.855 176.751 175.900 -0.006 0.000 0.940 70 Y CA -0.467 57.617 58.100 -0.028 0.000 1.132 70 Y CB 1.149 39.540 38.460 -0.116 0.000 1.184 70 Y HN -0.002 nan 8.280 nan 0.000 0.611 71 G N 1.549 110.386 108.800 0.062 0.000 2.356 71 G HA2 -0.396 3.564 3.960 0.000 0.000 0.296 71 G HA3 -0.396 3.564 3.960 0.000 0.000 0.296 71 G C 0.389 175.334 174.900 0.076 0.000 1.022 71 G CA 0.743 45.871 45.100 0.047 0.000 0.961 71 G HN 0.657 nan 8.290 nan 0.000 0.510 72 N N -2.273 116.488 118.700 0.102 0.000 2.741 72 N HA -0.186 4.554 4.740 0.000 0.000 0.250 72 N C 0.575 176.166 175.510 0.136 0.000 1.115 72 N CA 1.472 54.578 53.050 0.093 0.000 0.724 72 N CB -1.431 37.084 38.487 0.047 0.000 1.090 72 N HN 0.769 nan 8.380 nan 0.000 0.558 73 I N 1.127 121.823 120.570 0.211 0.000 2.517 73 I HA -0.022 4.148 4.170 0.000 0.000 0.285 73 I C 1.768 178.163 176.117 0.464 0.000 1.106 73 I CA 0.592 62.057 61.300 0.276 0.000 1.402 73 I CB 0.672 38.790 38.000 0.197 0.000 1.399 73 I HN 0.187 nan 8.210 nan 0.000 0.535 74 T N 0.399 115.179 114.554 0.377 0.000 3.001 74 T HA 0.162 4.512 4.350 0.000 0.000 0.251 74 T C 0.054 175.046 174.700 0.486 0.000 1.040 74 T CA -0.267 62.061 62.100 0.380 0.000 0.985 74 T CB 0.024 69.028 68.868 0.228 0.000 1.011 74 T HN 0.736 nan 8.240 nan 0.000 0.509 75 D N 0.431 121.144 120.400 0.522 0.000 2.685 75 D HA 0.404 5.044 4.640 0.000 0.000 0.236 75 D C -1.235 175.311 176.300 0.410 0.000 1.233 75 D CA -0.831 53.425 54.000 0.426 0.000 0.760 75 D CB 1.386 42.288 40.800 0.170 0.000 1.410 75 D HN 0.338 nan 8.370 nan 0.000 0.439 76 F N -1.817 118.228 119.950 0.159 0.000 2.711 76 F HA 0.768 5.295 4.527 0.000 0.000 0.313 76 F C -1.418 174.419 175.800 0.061 0.000 1.141 76 F CA -1.191 56.845 58.000 0.061 0.000 0.941 76 F CB 1.340 40.322 39.000 -0.030 0.000 1.349 76 F HN 0.123 nan 8.300 nan 0.000 0.464 77 R N 0.967 121.574 120.500 0.178 0.000 2.589 77 R HA 0.785 5.125 4.340 0.000 0.000 0.293 77 R C -1.060 175.374 176.300 0.224 0.000 0.963 77 R CA -0.847 55.296 56.100 0.071 0.000 0.905 77 R CB 1.248 31.587 30.300 0.064 0.000 1.144 77 R HN 0.943 nan 8.270 nan 0.000 0.459 78 T N -0.706 113.923 114.554 0.125 0.000 2.853 78 T HA 0.200 4.550 4.350 0.000 0.000 0.311 78 T C -0.805 173.920 174.700 0.042 0.000 1.307 78 T CA -0.435 61.767 62.100 0.170 0.000 1.019 78 T CB 1.457 70.557 68.868 0.386 0.000 1.264 78 T HN 0.590 nan 8.240 nan 0.000 0.497 79 S N 1.544 117.254 115.700 0.018 0.000 2.558 79 S HA 0.272 4.742 4.470 0.000 0.000 0.293 79 S C 1.597 176.129 174.600 -0.113 0.000 1.292 79 S CA 0.383 58.562 58.200 -0.036 0.000 1.063 79 S CB 0.181 63.358 63.200 -0.037 0.000 0.831 79 S HN 0.928 nan 8.310 nan 0.000 0.499 80 A N 4.660 127.383 122.820 -0.162 0.000 2.119 80 A HA 0.245 4.565 4.320 0.000 0.000 0.217 80 A C 2.287 179.725 177.584 -0.244 0.000 1.153 80 A CA 1.301 53.147 52.037 -0.318 0.000 0.692 80 A CB -1.041 17.578 19.000 -0.636 0.000 0.799 80 A HN 1.250 nan 8.150 nan 0.000 0.458 81 A N 0.119 122.840 122.820 -0.164 0.000 2.019 81 A HA -0.129 4.191 4.320 0.000 0.000 0.219 81 A C 1.431 178.919 177.584 -0.159 0.000 1.164 81 A CA 1.599 53.558 52.037 -0.131 0.000 0.644 81 A CB -0.327 18.621 19.000 -0.087 0.000 0.805 81 A HN 0.422 nan 8.150 nan 0.000 0.449 82 D N -0.413 119.846 120.400 -0.236 0.000 2.355 82 D HA 0.143 4.783 4.640 0.000 0.000 0.218 82 D C 0.688 176.708 176.300 -0.466 0.000 1.004 82 D CA 0.608 54.350 54.000 -0.429 0.000 0.880 82 D CB -0.027 40.351 40.800 -0.703 0.000 0.911 82 D HN 0.735 nan 8.370 nan 0.000 0.528 83 I N -4.559 115.882 120.570 -0.215 0.000 2.934 83 I HA 0.478 4.648 4.170 0.000 0.000 0.306 83 I C -0.689 175.498 176.117 0.117 0.000 1.110 83 I CA -1.541 59.759 61.300 -0.000 0.000 1.019 83 I CB 1.792 39.844 38.000 0.087 0.000 1.227 83 I HN -0.258 nan 8.210 nan 0.000 0.434 84 W N 4.541 125.909 121.300 0.115 0.000 2.210 84 W HA 0.487 5.147 4.660 -0.000 0.000 0.330 84 W C -0.265 176.293 176.519 0.064 0.000 1.334 84 W CA 0.799 58.221 57.345 0.127 0.000 1.227 84 W CB 0.829 30.478 29.460 0.315 0.000 1.178 84 W HN 0.783 nan 8.180 nan 0.000 0.560 85 T N 4.864 118.825 114.554 -0.988 0.000 2.906 85 T HA 0.574 4.924 4.350 0.000 0.000 0.295 85 T C -2.638 170.928 174.700 -1.891 0.000 1.061 85 T CA -2.197 59.204 62.100 -1.165 0.000 1.000 85 T CB 1.755 70.272 68.868 -0.584 0.000 1.103 85 T HN 0.329 nan 8.240 nan 0.000 0.486 86 P HA 0.234 nan 4.420 nan 0.000 0.275 86 P C -0.318 176.745 177.300 -0.394 0.000 1.228 86 P CA -0.224 62.290 63.100 -0.977 0.000 0.786 86 P CB 0.573 31.932 31.700 -0.568 0.000 0.927 87 D N 2.181 122.520 120.400 -0.102 0.000 3.038 87 D HA 0.047 4.687 4.640 0.000 0.000 0.243 87 D C 0.234 176.627 176.300 0.155 0.000 1.245 87 D CA -0.265 53.770 54.000 0.058 0.000 0.871 87 D CB -0.600 40.314 40.800 0.190 0.000 1.089 87 D HN 0.075 nan 8.370 nan 0.000 0.464 88 I N 1.317 121.948 120.570 0.102 0.000 2.517 88 I HA 0.106 4.276 4.170 0.000 0.000 0.285 88 I C 0.539 176.789 176.117 0.222 0.000 1.106 88 I CA 0.197 61.599 61.300 0.170 0.000 1.402 88 I CB 0.174 38.251 38.000 0.127 0.000 1.399 88 I HN -0.015 nan 8.210 nan 0.000 0.535 89 T N 5.069 119.776 114.554 0.255 0.000 2.893 89 T HA 0.600 4.950 4.350 0.000 0.000 0.293 89 T C 0.017 174.747 174.700 0.050 0.000 1.027 89 T CA -0.640 61.597 62.100 0.229 0.000 0.988 89 T CB 1.972 71.049 68.868 0.348 0.000 1.043 89 T HN 0.671 nan 8.240 nan 0.000 0.461 90 A N 1.710 124.489 122.820 -0.069 0.000 2.492 90 A HA 0.366 4.686 4.320 0.000 0.000 0.254 90 A C 0.209 177.720 177.584 -0.122 0.000 1.091 90 A CA -0.050 51.664 52.037 -0.537 0.000 0.768 90 A CB -0.232 18.478 19.000 -0.482 0.000 1.028 90 A HN 0.883 nan 8.150 nan 0.000 0.498 91 Y N 1.646 121.845 120.300 -0.169 0.000 2.529 91 Y HA 0.052 4.602 4.550 -0.000 0.000 0.290 91 Y C 1.686 177.600 175.900 0.024 0.000 1.177 91 Y CA 0.624 58.745 58.100 0.035 0.000 1.305 91 Y CB -0.112 38.371 38.460 0.037 0.000 1.047 91 Y HN 0.749 nan 8.280 nan 0.000 0.522 92 S N -2.015 113.742 115.700 0.095 0.000 3.025 92 S HA 0.194 4.664 4.470 0.000 0.000 0.251 92 S C 0.145 174.813 174.600 0.112 0.000 0.954 92 S CA -0.452 57.811 58.200 0.106 0.000 1.092 92 S CB -0.749 62.523 63.200 0.120 0.000 1.079 92 S HN 0.148 nan 8.310 nan 0.000 0.543 93 S N 1.544 117.288 115.700 0.073 0.000 2.576 93 S HA 0.315 4.785 4.470 0.000 0.000 0.272 93 S C 1.034 175.676 174.600 0.071 0.000 1.352 93 S CA 0.486 58.741 58.200 0.092 0.000 1.021 93 S CB 0.678 63.910 63.200 0.054 0.000 0.887 93 S HN 0.730 nan 8.310 nan 0.000 0.542 94 T N -1.553 113.040 114.554 0.065 0.000 3.040 94 T HA 0.399 4.749 4.350 0.000 0.000 0.266 94 T C 0.321 175.032 174.700 0.019 0.000 1.005 94 T CA -0.591 61.528 62.100 0.031 0.000 0.906 94 T CB -0.035 68.843 68.868 0.015 0.000 1.082 94 T HN 0.566 nan 8.240 nan 0.000 0.531 95 R N 1.084 121.599 120.500 0.026 0.000 2.739 95 R HA 0.523 4.863 4.340 0.000 0.000 0.271 95 R C -3.324 172.983 176.300 0.011 0.000 1.010 95 R CA -2.097 54.011 56.100 0.014 0.000 0.897 95 R CB 0.219 30.530 30.300 0.019 0.000 1.236 95 R HN 0.026 nan 8.270 nan 0.000 0.466 96 P HA 0.049 nan 4.420 nan 0.000 0.264 96 P C -0.097 177.210 177.300 0.012 0.000 1.193 96 P CA -0.263 62.832 63.100 -0.007 0.000 0.763 96 P CB 0.384 32.073 31.700 -0.017 0.000 0.810 97 V N 4.175 124.104 119.914 0.026 0.000 2.720 97 V HA -0.122 3.998 4.120 0.000 0.000 0.307 97 V C 0.828 176.928 176.094 0.010 0.000 1.071 97 V CA 0.700 63.023 62.300 0.038 0.000 1.199 97 V CB -0.371 31.493 31.823 0.068 0.000 0.900 97 V HN 0.523 nan 8.190 nan 0.000 0.494 98 Q N 3.031 122.828 119.800 -0.005 0.000 2.271 98 Q HA 0.518 4.858 4.340 0.000 0.000 0.258 98 Q C -0.957 175.019 176.000 -0.041 0.000 0.936 98 Q CA -0.684 55.107 55.803 -0.019 0.000 0.909 98 Q CB 2.144 30.870 28.738 -0.019 0.000 1.253 98 Q HN 0.621 nan 8.270 nan 0.000 0.440 99 V N 4.430 124.324 119.914 -0.032 0.000 2.432 99 V HA 0.163 4.283 4.120 0.000 0.000 0.275 99 V C 0.662 176.727 176.094 -0.048 0.000 1.043 99 V CA -0.179 62.095 62.300 -0.044 0.000 0.925 99 V CB 0.918 32.729 31.823 -0.020 0.000 0.985 99 V HN 0.772 nan 8.190 nan 0.000 0.466 100 L N 3.235 124.418 121.223 -0.067 0.000 2.731 100 L HA 0.262 4.602 4.340 0.000 0.000 0.240 100 L C 0.859 177.688 176.870 -0.069 0.000 1.120 100 L CA 0.169 54.974 54.840 -0.058 0.000 0.913 100 L CB 0.394 42.422 42.059 -0.052 0.000 1.213 100 L HN 0.766 nan 8.230 nan 0.000 0.515 101 S N -1.360 114.286 115.700 -0.089 0.000 2.638 101 S HA 0.696 5.166 4.470 0.000 0.000 0.302 101 S C -2.774 171.792 174.600 -0.057 0.000 1.096 101 S CA -1.541 56.595 58.200 -0.106 0.000 0.953 101 S CB 1.403 64.481 63.200 -0.203 0.000 1.107 101 S HN -0.225 nan 8.310 nan 0.000 0.503 102 P HA 0.152 nan 4.420 nan 0.000 0.264 102 P C -0.780 176.556 177.300 0.061 0.000 1.193 102 P CA 0.023 63.125 63.100 0.003 0.000 0.763 102 P CB 0.191 31.890 31.700 -0.003 0.000 0.810 103 Q N 3.476 123.339 119.800 0.105 0.000 2.664 103 Q HA 0.303 4.643 4.340 0.000 0.000 0.223 103 Q C -0.112 175.992 176.000 0.174 0.000 1.298 103 Q CA 0.391 56.337 55.803 0.239 0.000 0.965 103 Q CB -0.194 28.640 28.738 0.161 0.000 1.510 103 Q HN 0.490 nan 8.270 nan 0.000 0.567 104 I N 0.388 121.105 120.570 0.246 0.000 2.607 104 I HA 0.655 4.825 4.170 0.000 0.000 0.290 104 I C -0.600 175.636 176.117 0.199 0.000 1.129 104 I CA -1.034 60.340 61.300 0.124 0.000 1.042 104 I CB 2.165 40.207 38.000 0.070 0.000 1.242 104 I HN 0.269 nan 8.210 nan 0.000 0.421 105 A N 5.178 128.042 122.820 0.073 0.000 2.386 105 A HA 0.908 5.228 4.320 0.000 0.000 0.308 105 A C -0.990 176.554 177.584 -0.067 0.000 1.128 105 A CA -0.630 51.443 52.037 0.061 0.000 0.789 105 A CB 1.825 20.794 19.000 -0.052 0.000 1.325 105 A HN 0.397 nan 8.150 nan 0.000 0.437 106 V N 0.980 120.827 119.914 -0.111 0.000 2.435 106 V HA 0.520 4.640 4.120 0.000 0.000 0.290 106 V C -0.448 175.473 176.094 -0.288 0.000 1.030 106 V CA -0.433 61.758 62.300 -0.182 0.000 0.881 106 V CB 1.240 32.994 31.823 -0.114 0.000 0.983 106 V HN 0.610 nan 8.190 nan 0.000 0.445 107 V N 3.908 123.562 119.914 -0.433 0.000 2.540 107 V HA 0.644 4.764 4.120 0.000 0.000 0.302 107 V C 0.281 176.284 176.094 -0.151 0.000 1.035 107 V CA -0.425 61.645 62.300 -0.384 0.000 0.873 107 V CB 2.124 33.605 31.823 -0.570 0.000 0.992 107 V HN 1.027 nan 8.190 nan 0.000 0.428 108 T N -0.646 113.829 114.554 -0.131 0.000 2.950 108 T HA 0.420 4.770 4.350 0.000 0.000 0.288 108 T C 1.033 175.416 174.700 -0.528 0.000 1.035 108 T CA -0.034 61.967 62.100 -0.165 0.000 1.028 108 T CB 1.299 70.015 68.868 -0.253 0.000 1.109 108 T HN 0.899 nan 8.240 nan 0.000 0.514 109 H N 0.128 118.675 119.070 -0.872 0.000 2.489 109 H HA -0.007 4.549 4.556 -0.000 0.000 0.293 109 H C 1.358 176.142 175.328 -0.907 0.000 1.066 109 H CA 1.541 56.522 56.048 -1.778 0.000 1.305 109 H CB -0.337 28.488 29.762 -1.562 0.000 1.386 109 H HN 0.688 nan 8.280 nan 0.000 0.551 110 D N 0.261 120.108 120.400 -0.922 0.000 2.352 110 D HA 0.029 4.669 4.640 0.000 0.000 0.232 110 D C 1.604 177.718 176.300 -0.309 0.000 1.055 110 D CA 0.628 54.328 54.000 -0.501 0.000 0.891 110 D CB -0.612 39.901 40.800 -0.477 0.000 0.897 110 D HN 0.686 nan 8.370 nan 0.000 0.529 111 G N -0.296 108.329 108.800 -0.292 0.000 2.176 111 G HA2 -0.274 3.686 3.960 0.000 0.000 0.253 111 G HA3 -0.274 3.686 3.960 0.000 0.000 0.253 111 G C 0.269 175.048 174.900 -0.201 0.000 0.979 111 G CA 0.237 45.245 45.100 -0.154 0.000 0.641 111 G HN 0.425 nan 8.290 nan 0.000 0.530 112 S N -0.242 115.299 115.700 -0.266 0.000 2.549 112 S HA 0.524 4.994 4.470 0.000 0.000 0.279 112 S C 0.405 174.773 174.600 -0.386 0.000 1.321 112 S CA -0.018 57.999 58.200 -0.305 0.000 1.054 112 S CB 1.976 65.016 63.200 -0.266 0.000 0.899 112 S HN 0.757 nan 8.310 nan 0.000 0.497 113 V N 4.504 124.049 119.914 -0.614 0.000 2.604 113 V HA 0.550 4.670 4.120 0.000 0.000 0.305 113 V C -0.310 175.341 176.094 -0.738 0.000 1.043 113 V CA -0.727 61.108 62.300 -0.776 0.000 0.888 113 V CB 1.695 32.755 31.823 -1.271 0.000 0.995 113 V HN 0.910 nan 8.190 nan 0.000 0.429 114 M N 5.629 124.969 119.600 -0.434 0.000 2.197 114 M HA 0.695 5.175 4.480 0.000 0.000 0.301 114 M C -2.174 174.105 176.300 -0.035 0.000 0.987 114 M CA -0.404 54.760 55.300 -0.227 0.000 0.921 114 M CB 1.586 34.099 32.600 -0.145 0.000 1.569 114 M HN 0.614 nan 8.290 nan 0.000 0.431 115 F N 6.679 126.566 119.950 -0.106 0.000 2.518 115 F HA 0.678 5.205 4.527 0.000 0.000 0.323 115 F C -1.676 174.124 175.800 0.001 0.000 1.129 115 F CA -1.249 56.750 58.000 -0.003 0.000 0.920 115 F CB 1.391 40.494 39.000 0.171 0.000 1.160 115 F HN 0.539 nan 8.300 nan 0.000 0.440 116 I N 8.066 128.392 120.570 -0.405 0.000 2.862 116 I HA 0.257 4.427 4.170 0.000 0.000 0.285 116 I C -2.436 173.350 176.117 -0.551 0.000 1.339 116 I CA -1.586 59.474 61.300 -0.400 0.000 1.002 116 I CB 0.895 38.758 38.000 -0.227 0.000 1.618 116 I HN 0.320 nan 8.210 nan 0.000 0.593 117 P HA 0.197 nan 4.420 nan 0.000 0.271 117 P C -0.131 177.002 177.300 -0.280 0.000 1.226 117 P CA -0.064 62.717 63.100 -0.532 0.000 0.765 117 P CB 1.183 32.553 31.700 -0.550 0.000 0.835 118 A N 4.514 127.177 122.820 -0.263 0.000 2.409 118 A HA 0.327 4.647 4.320 0.000 0.000 0.262 118 A C 0.106 177.592 177.584 -0.164 0.000 1.113 118 A CA -0.099 51.861 52.037 -0.129 0.000 0.790 118 A CB 0.068 18.995 19.000 -0.123 0.000 1.046 118 A HN 0.593 nan 8.150 nan 0.000 0.496 119 Q N 0.864 120.488 119.800 -0.294 0.000 2.359 119 Q HA 0.437 4.777 4.340 0.000 0.000 0.274 119 Q C -0.832 174.902 176.000 -0.443 0.000 1.074 119 Q CA -0.696 54.876 55.803 -0.385 0.000 0.810 119 Q CB 2.909 31.357 28.738 -0.484 0.000 1.342 119 Q HN 0.790 nan 8.270 nan 0.000 0.427 120 R N 2.115 122.485 120.500 -0.216 0.000 2.294 120 R HA 0.534 4.874 4.340 0.000 0.000 0.319 120 R C -1.562 174.725 176.300 -0.022 0.000 0.984 120 R CA -0.559 55.469 56.100 -0.119 0.000 0.861 120 R CB 0.737 31.007 30.300 -0.049 0.000 1.104 120 R HN 0.533 nan 8.270 nan 0.000 0.451 121 L N 2.881 124.155 121.223 0.085 0.000 2.356 121 L HA 0.431 4.771 4.340 0.000 0.000 0.277 121 L C -1.098 175.915 176.870 0.238 0.000 0.996 121 L CA -0.011 54.951 54.840 0.204 0.000 0.822 121 L CB 2.345 44.631 42.059 0.378 0.000 1.256 121 L HN 0.532 nan 8.230 nan 0.000 0.413 122 S N 5.339 121.149 115.700 0.183 0.000 2.475 122 S HA 0.682 5.153 4.470 0.000 0.000 0.281 122 S C -0.680 174.063 174.600 0.239 0.000 1.198 122 S CA -0.340 57.959 58.200 0.166 0.000 1.063 122 S CB 0.230 63.471 63.200 0.068 0.000 0.972 122 S HN 0.493 nan 8.310 nan 0.000 0.486 123 F N 0.408 120.364 119.950 0.009 0.000 2.640 123 F HA 0.707 5.234 4.527 -0.000 0.000 0.324 123 F C -0.736 175.062 175.800 -0.003 0.000 1.077 123 F CA -1.688 56.309 58.000 -0.006 0.000 0.965 123 F CB 1.008 39.992 39.000 -0.026 0.000 1.351 123 F HN 0.255 nan 8.300 nan 0.000 0.487 124 M N 3.088 122.645 119.600 -0.072 0.000 2.251 124 M HA 0.361 4.841 4.480 0.000 0.000 0.346 124 M C -0.887 175.251 176.300 -0.269 0.000 1.499 124 M CA -0.016 55.198 55.300 -0.143 0.000 1.128 124 M CB 0.541 33.141 32.600 -0.001 0.000 1.809 124 M HN 0.714 nan 8.290 nan 0.000 0.464 125 c N 3.815 122.224 118.600 -0.319 0.000 3.018 125 c HA 0.229 4.799 4.570 0.000 0.000 0.413 125 c C -1.158 172.843 174.090 -0.148 0.000 1.015 125 c CA -1.018 55.148 56.329 -0.272 0.000 1.233 125 c CB 1.110 43.279 42.510 -0.568 0.000 1.630 125 c HN 0.874 nan 8.230 nan 0.000 0.532 126 D N 7.050 127.403 120.400 -0.077 0.000 2.344 126 D HA 0.290 4.930 4.640 0.000 0.000 0.253 126 D C -1.223 175.041 176.300 -0.060 0.000 1.255 126 D CA -1.538 52.427 54.000 -0.059 0.000 0.894 126 D CB 1.391 42.165 40.800 -0.043 0.000 1.067 126 D HN 0.562 nan 8.370 nan 0.000 0.492 127 P HA 0.043 nan 4.420 nan 0.000 0.257 127 P C -0.178 177.079 177.300 -0.072 0.000 1.325 127 P CA -0.232 62.833 63.100 -0.059 0.000 0.850 127 P CB -0.082 31.614 31.700 -0.008 0.000 1.324 128 T N 0.921 115.438 114.554 -0.060 0.000 2.829 128 T HA 0.326 4.676 4.350 0.000 0.000 0.293 128 T C 1.448 176.106 174.700 -0.069 0.000 0.970 128 T CA 1.404 63.475 62.100 -0.048 0.000 1.168 128 T CB -0.157 68.689 68.868 -0.037 0.000 0.911 128 T HN 0.366 nan 8.240 nan 0.000 0.535 129 G N 2.242 111.010 108.800 -0.054 0.000 2.157 129 G HA2 -0.272 3.688 3.960 0.000 0.000 0.239 129 G HA3 -0.272 3.688 3.960 0.000 0.000 0.239 129 G C 1.017 175.867 174.900 -0.083 0.000 0.982 129 G CA 0.134 45.197 45.100 -0.062 0.000 0.650 129 G HN 0.698 nan 8.290 nan 0.000 0.527 130 V N 1.442 121.305 119.914 -0.086 0.000 2.626 130 V HA 0.023 4.143 4.120 0.000 0.000 0.252 130 V C 1.996 178.113 176.094 0.038 0.000 1.067 130 V CA 2.905 65.156 62.300 -0.082 0.000 1.081 130 V CB -0.230 31.580 31.823 -0.020 0.000 0.686 130 V HN 0.663 nan 8.190 nan 0.000 0.468 131 D N 0.312 120.739 120.400 0.044 0.000 2.413 131 D HA 0.111 4.751 4.640 0.000 0.000 0.237 131 D C 0.563 176.874 176.300 0.018 0.000 1.171 131 D CA 0.548 54.576 54.000 0.048 0.000 0.839 131 D CB -0.209 40.617 40.800 0.045 0.000 0.950 131 D HN 0.570 nan 8.370 nan 0.000 0.499 132 S N -1.570 114.131 115.700 0.002 0.000 2.677 132 S HA 0.303 4.773 4.470 0.000 0.000 0.304 132 S C 0.878 175.473 174.600 -0.008 0.000 1.108 132 S CA -0.961 57.234 58.200 -0.008 0.000 0.944 132 S CB 2.065 65.253 63.200 -0.021 0.000 1.127 132 S HN 0.060 nan 8.310 nan 0.000 0.511 133 E N 0.366 120.561 120.200 -0.009 0.000 2.106 133 E HA -0.183 4.167 4.350 0.000 0.000 0.192 133 E C 1.653 178.243 176.600 -0.016 0.000 0.984 133 E CA 1.241 57.636 56.400 -0.007 0.000 0.806 133 E CB -0.159 29.537 29.700 -0.006 0.000 0.750 133 E HN 0.784 nan 8.360 nan 0.000 0.458 134 E N 0.067 120.252 120.200 -0.026 0.000 2.150 134 E HA -0.079 4.271 4.350 0.000 0.000 0.193 134 E C 0.963 177.526 176.600 -0.062 0.000 0.985 134 E CA 0.699 57.077 56.400 -0.037 0.000 0.814 134 E CB -0.133 29.544 29.700 -0.038 0.000 0.752 134 E HN 0.383 nan 8.360 nan 0.000 0.466 135 G N 0.176 108.929 108.800 -0.079 0.000 2.601 135 G HA2 -0.304 3.656 3.960 0.000 0.000 0.252 135 G HA3 -0.304 3.656 3.960 0.000 0.000 0.252 135 G C -0.485 174.277 174.900 -0.229 0.000 1.294 135 G CA -0.132 44.877 45.100 -0.152 0.000 0.912 135 G HN 0.489 nan 8.290 nan 0.000 0.574 136 V N -0.745 118.919 119.914 -0.418 0.000 3.007 136 V HA 0.816 4.936 4.120 0.000 0.000 0.311 136 V C -0.041 175.826 176.094 -0.379 0.000 1.120 136 V CA 0.327 62.376 62.300 -0.417 0.000 0.980 136 V CB 2.347 33.869 31.823 -0.501 0.000 1.033 136 V HN 1.424 nan 8.190 nan 0.000 0.429 137 T N 4.378 118.833 114.554 -0.166 0.000 2.779 137 T HA 0.611 4.961 4.350 0.000 0.000 0.280 137 T C -0.769 173.966 174.700 0.058 0.000 0.987 137 T CA -0.181 61.904 62.100 -0.024 0.000 0.966 137 T CB 0.861 69.726 68.868 -0.005 0.000 0.933 137 T HN 0.827 nan 8.240 nan 0.000 0.442 138 c N 2.406 121.123 118.600 0.195 0.000 2.889 138 c HA 0.998 5.569 4.570 0.000 0.000 0.307 138 c C -0.124 174.113 174.090 0.245 0.000 1.251 138 c CA -0.552 55.936 56.329 0.266 0.000 1.593 138 c CB 1.373 44.137 42.510 0.424 0.000 2.104 138 c HN 1.045 nan 8.230 nan 0.000 0.476 139 A N 0.707 123.683 122.820 0.260 0.000 2.515 139 A HA 0.869 5.189 4.320 0.000 0.000 0.298 139 A C -1.572 176.070 177.584 0.097 0.000 1.059 139 A CA -0.456 51.652 52.037 0.119 0.000 0.698 139 A CB 1.650 20.694 19.000 0.073 0.000 1.289 139 A HN 1.374 nan 8.150 nan 0.000 0.404 140 V N 2.150 121.985 119.914 -0.130 0.000 2.655 140 V HA 0.468 4.588 4.120 0.000 0.000 0.301 140 V C -1.055 174.879 176.094 -0.266 0.000 1.082 140 V CA -0.705 61.430 62.300 -0.275 0.000 0.899 140 V CB 1.795 33.208 31.823 -0.683 0.000 1.014 140 V HN 0.901 nan 8.190 nan 0.000 0.429 141 K N 6.301 126.568 120.400 -0.222 0.000 2.276 141 K HA 0.546 4.866 4.320 0.000 0.000 0.283 141 K C -1.249 175.012 176.600 -0.565 0.000 1.044 141 K CA 0.098 56.277 56.287 -0.180 0.000 0.944 141 K CB 1.041 33.550 32.500 0.016 0.000 1.012 141 K HN 0.540 nan 8.250 nan 0.000 0.472 142 F N 0.488 120.238 119.950 -0.334 0.000 2.508 142 F HA 0.630 5.157 4.527 -0.000 0.000 0.325 142 F C 0.821 176.368 175.800 -0.420 0.000 1.090 142 F CA -0.422 57.353 58.000 -0.375 0.000 0.945 142 F CB 2.453 41.422 39.000 -0.052 0.000 1.156 142 F HN 0.638 nan 8.300 nan 0.000 0.463 143 G N 0.287 108.896 108.800 -0.318 0.000 2.506 143 G HA2 0.363 4.323 3.960 0.000 0.000 0.292 143 G HA3 0.363 4.323 3.960 0.000 0.000 0.292 143 G C -1.632 173.430 174.900 0.271 0.000 1.425 143 G CA -0.901 44.214 45.100 0.025 0.000 0.788 143 G HN 0.605 nan 8.290 nan 0.000 0.490 144 S N -0.567 115.337 115.700 0.341 0.000 2.560 144 S HA 0.103 4.573 4.470 0.000 0.000 0.284 144 S C 1.017 175.894 174.600 0.462 0.000 1.327 144 S CA -0.034 58.398 58.200 0.386 0.000 1.055 144 S CB 0.270 63.703 63.200 0.387 0.000 0.868 144 S HN 0.567 nan 8.310 nan 0.000 0.506 145 W N 4.174 125.622 121.300 0.247 0.000 2.453 145 W HA -0.000 4.660 4.660 0.000 0.000 0.289 145 W C 1.302 177.867 176.519 0.076 0.000 1.215 145 W CA 1.518 58.962 57.345 0.164 0.000 1.297 145 W CB 0.053 29.574 29.460 0.103 0.000 1.113 145 W HN 0.707 nan 8.180 nan 0.000 0.551 146 V N -3.587 116.369 119.914 0.070 0.000 3.548 146 V HA 0.271 4.391 4.120 0.000 0.000 0.279 146 V C -0.508 175.483 176.094 -0.172 0.000 1.446 146 V CA -0.191 62.027 62.300 -0.137 0.000 1.023 146 V CB -0.743 30.964 31.823 -0.194 0.000 0.820 146 V HN -0.067 nan 8.190 nan 0.000 0.438 147 Y N 2.741 123.125 120.300 0.141 0.000 2.320 147 Y HA 0.714 5.263 4.550 -0.000 0.000 0.334 147 Y C 1.152 177.110 175.900 0.097 0.000 1.055 147 Y CA 0.031 58.203 58.100 0.121 0.000 1.143 147 Y CB 1.595 40.138 38.460 0.137 0.000 1.193 147 Y HN 0.313 nan 8.280 nan 0.000 0.477 148 S N 0.962 116.750 115.700 0.147 0.000 2.641 148 S HA 0.265 4.735 4.470 0.000 0.000 0.261 148 S C 1.559 176.073 174.600 -0.142 0.000 1.257 148 S CA -0.204 57.865 58.200 -0.218 0.000 0.983 148 S CB 0.826 63.714 63.200 -0.519 0.000 0.990 148 S HN 0.923 nan 8.310 nan 0.000 0.572 149 G N -0.270 108.314 108.800 -0.360 0.000 2.470 149 G HA2 -0.059 3.902 3.960 0.000 0.000 0.220 149 G HA3 -0.059 3.902 3.960 0.000 0.000 0.220 149 G C 0.775 175.647 174.900 -0.046 0.000 1.121 149 G CA 0.285 45.256 45.100 -0.215 0.000 0.766 149 G HN 0.608 nan 8.290 nan 0.000 0.553 150 F N 0.700 120.600 119.950 -0.083 0.000 2.604 150 F HA 0.192 4.719 4.527 -0.000 0.000 0.298 150 F C 2.326 178.118 175.800 -0.013 0.000 1.131 150 F CA 0.438 58.416 58.000 -0.038 0.000 1.457 150 F CB 0.072 39.051 39.000 -0.035 0.000 1.095 150 F HN 0.235 nan 8.300 nan 0.000 0.574 151 E N -0.742 119.563 120.200 0.174 0.000 2.306 151 E HA 0.265 4.615 4.350 0.000 0.000 0.201 151 E C 0.217 176.812 176.600 -0.009 0.000 0.874 151 E CA 0.394 56.846 56.400 0.085 0.000 0.972 151 E CB 0.747 30.550 29.700 0.172 0.000 0.957 151 E HN 0.073 nan 8.360 nan 0.000 0.492 152 I N 1.842 122.435 120.570 0.038 0.000 2.411 152 I HA 0.245 4.415 4.170 0.000 0.000 0.284 152 I C -1.002 175.155 176.117 0.066 0.000 1.012 152 I CA -0.838 60.483 61.300 0.035 0.000 1.119 152 I CB 1.509 39.547 38.000 0.063 0.000 1.261 152 I HN -0.037 nan 8.210 nan 0.000 0.448 153 D N 6.835 127.273 120.400 0.062 0.000 2.175 153 D HA 0.546 5.186 4.640 0.000 0.000 0.248 153 D C -0.774 175.569 176.300 0.072 0.000 1.047 153 D CA -0.030 54.007 54.000 0.061 0.000 0.883 153 D CB 1.472 42.309 40.800 0.061 0.000 1.180 153 D HN 0.304 nan 8.370 nan 0.000 0.438 154 L N 2.509 123.773 121.223 0.068 0.000 2.334 154 L HA 0.561 4.901 4.340 0.000 0.000 0.272 154 L C 0.209 177.115 176.870 0.059 0.000 1.020 154 L CA -0.791 54.093 54.840 0.073 0.000 0.812 154 L CB 1.633 43.741 42.059 0.082 0.000 1.264 154 L HN 0.247 nan 8.230 nan 0.000 0.439 155 K N 0.625 121.058 120.400 0.054 0.000 2.523 155 K HA 0.476 4.796 4.320 0.000 0.000 0.257 155 K C -1.208 175.410 176.600 0.030 0.000 0.932 155 K CA -0.488 55.824 56.287 0.042 0.000 0.812 155 K CB 2.405 34.931 32.500 0.044 0.000 1.326 155 K HN 0.735 nan 8.250 nan 0.000 0.433 156 T N -1.102 113.467 114.554 0.025 0.000 2.918 156 T HA 0.298 4.649 4.350 0.000 0.000 0.286 156 T C 0.494 175.200 174.700 0.010 0.000 1.026 156 T CA -0.727 61.381 62.100 0.013 0.000 1.031 156 T CB 1.378 70.260 68.868 0.023 0.000 1.046 156 T HN 0.446 nan 8.240 nan 0.000 0.479 157 D N 0.494 120.895 120.400 0.002 0.000 2.183 157 D HA 0.052 4.692 4.640 0.000 0.000 0.203 157 D C 0.820 177.123 176.300 0.006 0.000 0.969 157 D CA 1.239 55.241 54.000 0.002 0.000 0.842 157 D CB 0.371 41.168 40.800 -0.004 0.000 0.957 157 D HN 0.669 nan 8.370 nan 0.000 0.484 158 T N -0.587 113.972 114.554 0.008 0.000 2.889 158 T HA 0.145 4.495 4.350 0.000 0.000 0.315 158 T C -1.012 173.698 174.700 0.017 0.000 1.291 158 T CA -0.723 61.384 62.100 0.011 0.000 1.028 158 T CB 1.806 70.679 68.868 0.009 0.000 1.235 158 T HN -0.366 nan 8.240 nan 0.000 0.491 159 D N 1.632 122.043 120.400 0.017 0.000 2.349 159 D HA 0.097 4.737 4.640 0.000 0.000 0.224 159 D C 0.274 176.584 176.300 0.017 0.000 1.029 159 D CA 0.469 54.481 54.000 0.020 0.000 0.879 159 D CB 0.317 41.127 40.800 0.018 0.000 0.906 159 D HN 0.346 nan 8.370 nan 0.000 0.528 160 Q N 0.900 120.709 119.800 0.014 0.000 2.322 160 Q HA 0.234 4.574 4.340 0.000 0.000 0.256 160 Q C 0.018 176.028 176.000 0.016 0.000 0.960 160 Q CA -0.442 55.368 55.803 0.010 0.000 0.934 160 Q CB 1.940 30.682 28.738 0.007 0.000 1.200 160 Q HN -0.044 nan 8.270 nan 0.000 0.435 161 V N 2.370 122.292 119.914 0.014 0.000 2.740 161 V HA -0.085 4.035 4.120 0.000 0.000 0.303 161 V C 0.514 176.621 176.094 0.022 0.000 1.054 161 V CA -0.126 62.190 62.300 0.026 0.000 1.106 161 V CB 0.760 32.587 31.823 0.007 0.000 0.957 161 V HN 0.644 nan 8.190 nan 0.000 0.486 162 D N 3.845 124.266 120.400 0.034 0.000 2.338 162 D HA 0.193 4.833 4.640 0.000 0.000 0.255 162 D C 0.404 176.725 176.300 0.034 0.000 1.237 162 D CA 0.204 54.221 54.000 0.029 0.000 0.883 162 D CB 0.551 41.369 40.800 0.029 0.000 1.087 162 D HN 0.445 nan 8.370 nan 0.000 0.485 163 L N 2.904 124.146 121.223 0.031 0.000 2.857 163 L HA 0.077 4.418 4.340 0.000 0.000 0.249 163 L C 1.993 178.913 176.870 0.084 0.000 1.172 163 L CA -0.077 54.795 54.840 0.053 0.000 0.980 163 L CB 0.053 42.108 42.059 -0.007 0.000 1.299 163 L HN 0.375 nan 8.230 nan 0.000 0.535 164 S N -1.745 113.989 115.700 0.056 0.000 2.453 164 S HA -0.066 4.404 4.470 0.000 0.000 0.231 164 S C 1.535 176.170 174.600 0.058 0.000 1.005 164 S CA 0.900 59.131 58.200 0.052 0.000 0.949 164 S CB -0.059 63.162 63.200 0.036 0.000 0.774 164 S HN 0.307 nan 8.310 nan 0.000 0.510 165 S N 0.085 115.814 115.700 0.049 0.000 2.572 165 S HA 0.299 4.769 4.470 0.000 0.000 0.228 165 S C -0.199 174.429 174.600 0.047 0.000 0.963 165 S CA -0.703 57.510 58.200 0.021 0.000 0.939 165 S CB -0.354 62.808 63.200 -0.062 0.000 0.804 165 S HN 0.627 nan 8.310 nan 0.000 0.480 166 Y N 2.962 123.261 120.300 -0.001 0.000 2.632 166 Y HA 0.089 4.639 4.550 0.000 0.000 0.329 166 Y C 0.199 176.152 175.900 0.088 0.000 1.174 166 Y CA -0.962 57.157 58.100 0.033 0.000 1.469 166 Y CB 0.013 38.489 38.460 0.027 0.000 1.242 166 Y HN 0.280 nan 8.280 nan 0.000 0.540 167 Y N 6.517 126.460 120.300 -0.595 0.000 2.815 167 Y HA 0.094 4.644 4.550 0.000 0.000 0.346 167 Y C 1.026 176.799 175.900 -0.212 0.000 1.267 167 Y CA -0.252 57.620 58.100 -0.380 0.000 1.604 167 Y CB 0.246 38.456 38.460 -0.415 0.000 1.218 167 Y HN 0.798 nan 8.280 nan 0.000 0.527 168 A N 3.622 126.276 122.820 -0.276 0.000 2.019 168 A HA -0.106 4.214 4.320 0.000 0.000 0.219 168 A C 1.780 179.079 177.584 -0.476 0.000 1.164 168 A CA 1.700 53.591 52.037 -0.242 0.000 0.644 168 A CB -0.317 18.611 19.000 -0.120 0.000 0.805 168 A HN 0.623 nan 8.150 nan 0.000 0.449 169 S N -0.113 114.900 115.700 -1.145 0.000 2.537 169 S HA 0.246 4.716 4.470 0.000 0.000 0.246 169 S C 0.483 174.612 174.600 -0.785 0.000 1.036 169 S CA -0.015 57.671 58.200 -0.857 0.000 1.041 169 S CB -0.133 62.723 63.200 -0.574 0.000 0.799 169 S HN 0.517 nan 8.310 nan 0.000 0.456 170 S N 1.533 116.872 115.700 -0.603 0.000 2.576 170 S HA 0.147 4.617 4.470 0.000 0.000 0.272 170 S C 1.451 176.015 174.600 -0.059 0.000 1.352 170 S CA -0.264 57.900 58.200 -0.060 0.000 1.021 170 S CB 0.452 63.691 63.200 0.065 0.000 0.887 170 S HN 0.192 nan 8.310 nan 0.000 0.542 171 K N 1.591 121.947 120.400 -0.074 0.000 2.280 171 K HA -0.018 4.302 4.320 0.000 0.000 0.202 171 K C -0.432 175.801 176.600 -0.611 0.000 1.047 171 K CA 1.130 57.186 56.287 -0.386 0.000 0.942 171 K CB -0.229 31.911 32.500 -0.600 0.000 0.739 171 K HN 0.649 nan 8.250 nan 0.000 0.457 172 Y N 0.702 121.104 120.300 0.170 0.000 2.364 172 Y HA 0.294 4.844 4.550 -0.000 0.000 0.340 172 Y C 0.024 176.075 175.900 0.253 0.000 0.975 172 Y CA -0.990 57.247 58.100 0.229 0.000 1.089 172 Y CB 1.440 40.057 38.460 0.262 0.000 1.192 172 Y HN -0.165 nan 8.280 nan 0.000 0.454 173 E N 3.159 123.539 120.200 0.300 0.000 2.283 173 E HA 0.317 4.667 4.350 0.000 0.000 0.278 173 E C -0.750 175.926 176.600 0.127 0.000 1.027 173 E CA -0.610 55.893 56.400 0.172 0.000 0.843 173 E CB 0.854 30.618 29.700 0.107 0.000 1.062 173 E HN 0.377 nan 8.360 nan 0.000 0.401 174 I N 5.052 125.564 120.570 -0.097 0.000 2.371 174 I HA 0.008 4.178 4.170 0.000 0.000 0.290 174 I C 1.103 177.193 176.117 -0.046 0.000 1.028 174 I CA 0.372 61.596 61.300 -0.127 0.000 1.345 174 I CB 0.626 38.384 38.000 -0.403 0.000 1.407 174 I HN 0.664 nan 8.210 nan 0.000 0.501 175 L N 4.237 125.468 121.223 0.014 0.000 2.145 175 L HA 0.055 4.395 4.340 0.000 0.000 0.201 175 L C 0.798 177.662 176.870 -0.009 0.000 1.075 175 L CA 0.739 55.582 54.840 0.005 0.000 0.773 175 L CB -0.111 41.956 42.059 0.014 0.000 0.936 175 L HN 0.802 nan 8.230 nan 0.000 0.451 176 S N -1.200 114.498 115.700 -0.002 0.000 2.547 176 S HA 0.775 5.245 4.470 0.000 0.000 0.270 176 S C -1.049 173.544 174.600 -0.011 0.000 1.150 176 S CA -0.492 57.701 58.200 -0.012 0.000 0.850 176 S CB 2.495 65.693 63.200 -0.003 0.000 1.118 176 S HN 0.112 nan 8.310 nan 0.000 0.461 177 A N 1.640 124.444 122.820 -0.027 0.000 2.402 177 A HA 0.856 5.176 4.320 0.000 0.000 0.291 177 A C -0.135 177.433 177.584 -0.026 0.000 1.051 177 A CA -0.345 51.672 52.037 -0.034 0.000 0.716 177 A CB 1.167 20.130 19.000 -0.062 0.000 1.223 177 A HN 1.700 nan 8.150 nan 0.000 0.425 178 T N -0.149 114.390 114.554 -0.025 0.000 2.930 178 T HA 0.771 5.121 4.350 0.000 0.000 0.290 178 T C -0.757 173.930 174.700 -0.022 0.000 1.052 178 T CA -0.658 61.435 62.100 -0.013 0.000 1.017 178 T CB 1.659 70.526 68.868 -0.002 0.000 1.137 178 T HN 0.973 nan 8.240 nan 0.000 0.511 179 Q N 0.572 120.377 119.800 0.008 0.000 2.294 179 Q HA 0.566 4.907 4.340 0.000 0.000 0.264 179 Q C -1.640 174.386 176.000 0.043 0.000 0.992 179 Q CA -0.877 54.946 55.803 0.033 0.000 0.747 179 Q CB 1.670 30.473 28.738 0.107 0.000 1.262 179 Q HN 0.625 nan 8.270 nan 0.000 0.452 180 T N 2.251 116.830 114.554 0.043 0.000 2.881 180 T HA 0.345 4.695 4.350 0.000 0.000 0.291 180 T C -0.574 174.156 174.700 0.051 0.000 0.990 180 T CA -0.688 61.436 62.100 0.039 0.000 0.976 180 T CB 1.429 70.314 68.868 0.029 0.000 0.970 180 T HN 0.577 nan 8.240 nan 0.000 0.438 181 R N 2.951 123.480 120.500 0.048 0.000 2.522 181 R HA 0.144 4.484 4.340 0.000 0.000 0.284 181 R C -0.499 175.827 176.300 0.044 0.000 1.032 181 R CA 0.422 56.552 56.100 0.050 0.000 1.049 181 R CB 0.368 30.694 30.300 0.043 0.000 0.956 181 R HN 0.629 nan 8.270 nan 0.000 0.422 182 Q N 2.584 122.414 119.800 0.049 0.000 2.372 182 Q HA 0.435 4.775 4.340 0.000 0.000 0.273 182 Q C -1.403 174.612 176.000 0.025 0.000 1.078 182 Q CA -1.067 54.759 55.803 0.038 0.000 0.806 182 Q CB 3.084 31.851 28.738 0.048 0.000 1.332 182 Q HN 0.349 nan 8.270 nan 0.000 0.435 183 V N 2.065 121.977 119.914 -0.004 0.000 2.448 183 V HA 0.385 4.505 4.120 0.000 0.000 0.295 183 V C -0.759 175.271 176.094 -0.107 0.000 1.025 183 V CA -0.626 61.639 62.300 -0.059 0.000 0.859 183 V CB 1.679 33.473 31.823 -0.049 0.000 0.988 183 V HN 0.649 nan 8.190 nan 0.000 0.431 184 Q N 3.174 122.852 119.800 -0.203 0.000 2.365 184 Q HA 0.522 4.862 4.340 0.000 0.000 0.269 184 Q C -1.202 174.453 176.000 -0.575 0.000 1.061 184 Q CA -0.420 55.198 55.803 -0.308 0.000 0.816 184 Q CB 1.554 30.145 28.738 -0.244 0.000 1.325 184 Q HN 0.793 nan 8.270 nan 0.000 0.446 185 H N 2.397 121.199 119.070 -0.446 0.000 2.621 185 H HA 0.479 5.035 4.556 0.000 0.000 0.360 185 H C -1.003 173.912 175.328 -0.688 0.000 1.163 185 H CA -0.311 55.502 56.048 -0.393 0.000 1.194 185 H CB 1.343 31.002 29.762 -0.171 0.000 1.649 185 H HN 0.616 nan 8.280 nan 0.000 0.532 186 Y N -0.924 119.473 120.300 0.163 0.000 2.576 186 Y HA 0.111 4.661 4.550 0.000 0.000 0.346 186 Y C 1.501 177.442 175.900 0.068 0.000 1.018 186 Y CA -0.851 57.288 58.100 0.065 0.000 1.050 186 Y CB 1.491 39.937 38.460 -0.023 0.000 1.280 186 Y HN 0.513 nan 8.280 nan 0.000 0.474 187 S N -0.454 115.362 115.700 0.193 0.000 2.368 187 S HA -0.248 4.222 4.470 0.000 0.000 0.225 187 S C 2.005 176.667 174.600 0.104 0.000 1.030 187 S CA 1.448 59.714 58.200 0.111 0.000 0.999 187 S CB -0.871 62.371 63.200 0.071 0.000 0.844 187 S HN 0.942 nan 8.310 nan 0.000 0.459 188 C N 1.061 120.420 119.300 0.100 0.000 2.397 188 C HA -0.001 4.459 4.460 0.000 0.000 0.282 188 C C 1.048 176.093 174.990 0.093 0.000 1.252 188 C CA -1.165 57.892 59.018 0.064 0.000 1.811 188 C CB -2.120 25.626 27.740 0.010 0.000 2.027 188 C HN 0.585 nan 8.230 nan 0.000 0.503 189 C N -0.018 119.373 119.300 0.152 0.000 2.811 189 C HA 0.490 4.950 4.460 0.000 0.000 0.352 189 C C -1.435 173.673 174.990 0.197 0.000 1.098 189 C CA -0.517 58.614 59.018 0.188 0.000 1.295 189 C CB 1.646 29.560 27.740 0.291 0.000 1.758 189 C HN 0.317 nan 8.230 nan 0.000 0.488 190 P HA 0.063 nan 4.420 nan 0.000 0.240 190 P C 0.065 177.440 177.300 0.125 0.000 1.190 190 P CA 0.754 63.944 63.100 0.149 0.000 0.781 190 P CB 0.498 32.284 31.700 0.144 0.000 0.931 191 E N 2.393 122.597 120.200 0.008 0.000 2.366 191 E HA 0.196 4.546 4.350 0.000 0.000 0.266 191 E C -2.105 174.186 176.600 -0.515 0.000 1.051 191 E CA -1.988 54.152 56.400 -0.433 0.000 0.884 191 E CB -0.208 29.178 29.700 -0.523 0.000 1.006 191 E HN 0.258 nan 8.360 nan 0.000 0.417 192 P HA 0.041 nan 4.420 nan 0.000 0.275 192 P C -1.238 175.580 177.300 -0.803 0.000 1.228 192 P CA 0.011 62.612 63.100 -0.831 0.000 0.786 192 P CB 0.388 31.723 31.700 -0.609 0.000 0.927 193 Y N 1.718 121.807 120.300 -0.353 0.000 2.341 193 Y HA 0.438 4.988 4.550 -0.000 0.000 0.338 193 Y C 0.429 176.279 175.900 -0.083 0.000 0.965 193 Y CA -0.689 57.335 58.100 -0.126 0.000 1.108 193 Y CB 1.395 39.873 38.460 0.031 0.000 1.180 193 Y HN 0.153 nan 8.280 nan 0.000 0.458 194 I N 3.647 124.279 120.570 0.104 0.000 2.441 194 I HA 0.403 4.573 4.170 0.000 0.000 0.295 194 I C -0.680 175.540 176.117 0.172 0.000 0.994 194 I CA -0.375 60.980 61.300 0.091 0.000 1.144 194 I CB 1.623 39.651 38.000 0.047 0.000 1.314 194 I HN 0.652 nan 8.210 nan 0.000 0.445 195 D N 3.807 124.294 120.400 0.146 0.000 2.559 195 D HA 0.641 5.281 4.640 0.000 0.000 0.250 195 D C -1.474 174.892 176.300 0.109 0.000 1.135 195 D CA -0.698 53.389 54.000 0.143 0.000 0.955 195 D CB 1.779 42.695 40.800 0.194 0.000 1.442 195 D HN 0.145 nan 8.370 nan 0.000 0.471 196 V N 1.356 121.343 119.914 0.121 0.000 2.378 196 V HA 0.384 4.504 4.120 0.000 0.000 0.288 196 V C -0.452 175.726 176.094 0.140 0.000 1.016 196 V CA -0.886 61.494 62.300 0.133 0.000 0.840 196 V CB 0.968 32.889 31.823 0.163 0.000 0.994 196 V HN 0.601 nan 8.190 nan 0.000 0.431 197 N N 4.174 122.924 118.700 0.083 0.000 2.402 197 N HA 0.227 4.967 4.740 0.000 0.000 0.252 197 N C -0.738 174.774 175.510 0.004 0.000 1.118 197 N CA -0.316 52.762 53.050 0.047 0.000 0.945 197 N CB 0.960 39.469 38.487 0.037 0.000 1.147 197 N HN 0.587 nan 8.380 nan 0.000 0.495 198 L N 5.332 126.524 121.223 -0.051 0.000 2.283 198 L HA 0.399 4.739 4.340 0.000 0.000 0.287 198 L C -1.101 175.689 176.870 -0.134 0.000 1.073 198 L CA -0.305 54.418 54.840 -0.195 0.000 0.822 198 L CB 0.633 42.407 42.059 -0.477 0.000 1.186 198 L HN 0.236 nan 8.230 nan 0.000 0.436 199 V N 6.312 126.181 119.914 -0.077 0.000 2.378 199 V HA 0.477 4.597 4.120 0.000 0.000 0.288 199 V C -0.357 175.738 176.094 0.002 0.000 1.016 199 V CA -0.636 61.656 62.300 -0.013 0.000 0.840 199 V CB 1.652 33.479 31.823 0.008 0.000 0.994 199 V HN 0.480 nan 8.190 nan 0.000 0.431 200 V N 4.864 124.815 119.914 0.062 0.000 2.448 200 V HA 0.519 4.639 4.120 0.000 0.000 0.295 200 V C -0.134 176.108 176.094 0.247 0.000 1.025 200 V CA -0.883 61.489 62.300 0.119 0.000 0.859 200 V CB 1.821 33.699 31.823 0.091 0.000 0.988 200 V HN 0.833 nan 8.190 nan 0.000 0.431 201 K N 5.254 125.764 120.400 0.182 0.000 2.274 201 K HA 0.760 5.080 4.320 0.000 0.000 0.262 201 K C -1.384 175.334 176.600 0.196 0.000 0.961 201 K CA -0.481 55.882 56.287 0.126 0.000 0.833 201 K CB 1.369 33.888 32.500 0.032 0.000 1.102 201 K HN 0.653 nan 8.250 nan 0.000 0.436 202 F N 1.378 121.329 119.950 0.001 0.000 2.654 202 F HA 0.590 5.117 4.527 0.000 0.000 0.308 202 F C -1.350 174.489 175.800 0.065 0.000 1.108 202 F CA -1.147 56.868 58.000 0.025 0.000 0.957 202 F CB 1.104 40.124 39.000 0.034 0.000 1.309 202 F HN 0.509 nan 8.300 nan 0.000 0.446 203 R N 0.718 121.359 120.500 0.236 0.000 2.836 203 R HA 0.501 4.841 4.340 0.000 0.000 0.269 203 R C -1.388 175.139 176.300 0.378 0.000 1.010 203 R CA -0.994 55.217 56.100 0.185 0.000 0.930 203 R CB 1.817 32.154 30.300 0.062 0.000 1.218 203 R HN 0.854 nan 8.270 nan 0.000 0.473 204 E N 1.867 122.258 120.200 0.319 0.000 2.480 204 E HA -0.046 4.304 4.350 0.000 0.000 0.258 204 E C -0.247 176.377 176.600 0.040 0.000 0.984 204 E CA -0.015 56.469 56.400 0.141 0.000 0.930 204 E CB 0.740 30.496 29.700 0.093 0.000 0.936 204 E HN 0.394 nan 8.360 nan 0.000 0.466 205 R N 0.000 120.480 120.500 -0.034 0.000 2.786 205 R HA 0.000 4.340 4.340 0.000 0.000 0.208 205 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 205 R CB 0.000 30.286 30.300 -0.024 0.000 0.687 205 R HN 0.000 nan 8.270 nan 0.000 0.535