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 2c39_1_I DATA FIRST_RESID 1 DATA SEQUENCE MSSTPSNQNI IPIIKKESIV SLFEKGIRQD GRKLTDYRPL SITLDYAKKA DATA SEQUENCE DGSALVKLGT TMVLAGTKLE IDKPYEDTPN QGNLIVNVEL LPXXXXXXXX DATA SEQUENCE XXXDENAIEL ARVVDRSLRD SKALDLTKLV IEPGKSVWTV WLDVYVLDYG DATA SEQUENCE GNVLDACTLA SVAALYNTKV YKVEQXXXXI SVNKNEVVGK LPLNYPVVTI DATA SEQUENCE SVAKVDKYLV VDPDLDEESI MDAKISFSYT PDLKIVGIQK SGKGSMSLQD DATA SEQUENCE IDQAENTARS TAVKLLEELK KHLGI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.298 176.300 -0.003 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.003 0.000 0.988 1 M CB 0.000 32.599 32.600 -0.003 0.000 1.302 2 S N 3.108 118.806 115.700 -0.003 0.000 2.438 2 S HA 0.858 5.328 4.470 -0.000 0.000 0.293 2 S C -0.586 174.012 174.600 -0.005 0.000 1.141 2 S CA -0.016 58.182 58.200 -0.004 0.000 1.080 2 S CB 0.648 63.846 63.200 -0.004 0.000 0.978 2 S HN 0.738 nan 8.310 nan 0.000 0.479 3 S N 3.339 119.036 115.700 -0.005 0.000 2.568 3 S HA 0.536 5.006 4.470 -0.000 0.000 0.293 3 S C -0.429 174.167 174.600 -0.008 0.000 1.089 3 S CA -0.945 57.252 58.200 -0.006 0.000 0.945 3 S CB 0.961 64.158 63.200 -0.006 0.000 1.077 3 S HN 0.655 nan 8.310 nan 0.000 0.485 4 T N 4.130 118.680 114.554 -0.007 0.000 2.822 4 T HA 0.173 4.523 4.350 -0.000 0.000 0.288 4 T C -2.070 172.623 174.700 -0.012 0.000 0.991 4 T CA -0.336 61.758 62.100 -0.009 0.000 1.176 4 T CB -0.866 67.997 68.868 -0.008 0.000 0.951 4 T HN 0.555 nan 8.240 nan 0.000 0.526 5 P HA 0.139 nan 4.420 nan 0.000 0.267 5 P C 0.661 177.949 177.300 -0.021 0.000 1.209 5 P CA -0.295 62.793 63.100 -0.021 0.000 0.763 5 P CB 0.911 32.594 31.700 -0.028 0.000 0.816 6 S N 1.949 117.637 115.700 -0.020 0.000 2.478 6 S HA -0.090 4.380 4.470 -0.000 0.000 0.222 6 S C 1.155 175.742 174.600 -0.022 0.000 1.008 6 S CA 0.100 58.289 58.200 -0.019 0.000 0.928 6 S CB -0.672 62.519 63.200 -0.015 0.000 0.781 6 S HN 0.492 nan 8.310 nan 0.000 0.518 7 N N 1.780 120.463 118.700 -0.028 0.000 2.449 7 N HA 0.133 4.873 4.740 -0.000 0.000 0.191 7 N C 0.591 176.076 175.510 -0.041 0.000 1.161 7 N CA 0.578 53.608 53.050 -0.033 0.000 0.863 7 N CB -1.356 37.109 38.487 -0.036 0.000 0.980 7 N HN 0.721 nan 8.380 nan 0.000 0.458 8 Q N 0.200 119.977 119.800 -0.039 0.000 2.369 8 Q HA 0.317 4.657 4.340 -0.000 0.000 0.295 8 Q C 0.341 176.319 176.000 -0.036 0.000 1.075 8 Q CA 0.642 56.420 55.803 -0.042 0.000 0.941 8 Q CB -1.186 27.532 28.738 -0.033 0.000 1.260 8 Q HN 0.754 nan 8.270 nan 0.000 0.417 9 N N 0.032 118.708 118.700 -0.039 0.000 3.105 9 N HA 0.563 5.303 4.740 -0.000 0.000 0.256 9 N C 0.460 175.957 175.510 -0.022 0.000 1.174 9 N CA 0.165 53.197 53.050 -0.030 0.000 1.030 9 N CB -0.400 38.067 38.487 -0.032 0.000 1.305 9 N HN 1.632 nan 8.380 nan 0.000 0.509 10 I N 0.266 120.825 120.570 -0.018 0.000 3.017 10 I HA 0.375 4.545 4.170 -0.000 0.000 0.310 10 I C 0.790 176.899 176.117 -0.013 0.000 1.220 10 I CA 0.300 61.592 61.300 -0.014 0.000 1.450 10 I CB -0.440 37.553 38.000 -0.012 0.000 1.317 10 I HN 0.826 nan 8.210 nan 0.000 0.570 11 I N 7.149 127.712 120.570 -0.012 0.000 2.410 11 I HA 0.636 4.806 4.170 -0.000 0.000 0.286 11 I C -2.125 173.983 176.117 -0.015 0.000 1.009 11 I CA -2.062 59.230 61.300 -0.013 0.000 1.111 11 I CB 1.677 39.669 38.000 -0.013 0.000 1.262 11 I HN 0.708 nan 8.210 nan 0.000 0.443 12 P HA 0.101 nan 4.420 nan 0.000 0.267 12 P C 0.846 178.135 177.300 -0.018 0.000 1.195 12 P CA 0.024 63.114 63.100 -0.016 0.000 0.773 12 P CB 0.611 32.301 31.700 -0.016 0.000 0.837 13 I N 0.598 121.158 120.570 -0.015 0.000 2.361 13 I HA -0.234 3.936 4.170 -0.000 0.000 0.251 13 I C 1.749 177.852 176.117 -0.022 0.000 1.133 13 I CA 1.262 62.553 61.300 -0.016 0.000 1.413 13 I CB -0.579 37.414 38.000 -0.011 0.000 1.073 13 I HN 0.287 nan 8.210 nan 0.000 0.424 14 I N 0.949 121.506 120.570 -0.021 0.000 2.252 14 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 14 I C 2.537 178.633 176.117 -0.035 0.000 1.102 14 I CA 1.561 62.846 61.300 -0.025 0.000 1.385 14 I CB -0.576 37.412 38.000 -0.020 0.000 1.064 14 I HN 0.103 nan 8.210 nan 0.000 0.414 15 K N 1.141 121.520 120.400 -0.036 0.000 2.148 15 K HA -0.191 4.129 4.320 -0.000 0.000 0.204 15 K C 2.236 178.795 176.600 -0.069 0.000 1.050 15 K CA 1.223 57.482 56.287 -0.047 0.000 0.942 15 K CB -0.016 32.461 32.500 -0.038 0.000 0.724 15 K HN 0.141 nan 8.250 nan 0.000 0.446 16 K N 0.970 121.333 120.400 -0.061 0.000 2.057 16 K HA -0.149 4.171 4.320 -0.000 0.000 0.207 16 K C 0.795 177.333 176.600 -0.103 0.000 1.049 16 K CA 1.622 57.862 56.287 -0.078 0.000 0.931 16 K CB 0.089 32.562 32.500 -0.046 0.000 0.714 16 K HN 0.247 nan 8.250 nan 0.000 0.440 17 E N 0.052 120.209 120.200 -0.071 0.000 2.416 17 E HA 0.002 4.352 4.350 -0.000 0.000 0.189 17 E C 0.783 177.337 176.600 -0.076 0.000 1.091 17 E CA -0.115 56.247 56.400 -0.063 0.000 0.889 17 E CB 0.499 30.179 29.700 -0.033 0.000 1.015 17 E HN 0.233 nan 8.360 nan 0.000 0.479 18 S N -0.143 115.495 115.700 -0.103 0.000 2.566 18 S HA 0.101 4.571 4.470 -0.000 0.000 0.234 18 S C 1.884 176.381 174.600 -0.173 0.000 1.075 18 S CA -0.125 58.012 58.200 -0.106 0.000 0.926 18 S CB 0.185 63.336 63.200 -0.082 0.000 0.811 18 S HN 0.160 nan 8.310 nan 0.000 0.518 19 I N 1.730 122.150 120.570 -0.251 0.000 2.353 19 I HA -0.074 4.096 4.170 -0.000 0.000 0.248 19 I C 2.094 177.749 176.117 -0.771 0.000 1.119 19 I CA 0.786 61.812 61.300 -0.456 0.000 1.417 19 I CB -0.383 37.341 38.000 -0.459 0.000 1.078 19 I HN 0.101 nan 8.210 nan 0.000 0.421 20 V N 0.045 119.636 119.914 -0.538 0.000 2.427 20 V HA -0.232 3.888 4.120 -0.000 0.000 0.248 20 V C 2.509 178.479 176.094 -0.208 0.000 1.051 20 V CA 1.963 64.027 62.300 -0.393 0.000 1.048 20 V CB -0.450 31.320 31.823 -0.089 0.000 0.666 20 V HN 0.362 nan 8.190 nan 0.000 0.456 21 S N -0.073 115.541 115.700 -0.145 0.000 2.419 21 S HA -0.090 4.380 4.470 -0.000 0.000 0.233 21 S C 1.833 176.387 174.600 -0.077 0.000 1.016 21 S CA 1.321 59.477 58.200 -0.072 0.000 0.974 21 S CB -0.269 62.900 63.200 -0.052 0.000 0.786 21 S HN 0.465 nan 8.310 nan 0.000 0.492 22 L N -0.234 120.918 121.223 -0.118 0.000 2.131 22 L HA 0.010 4.350 4.340 -0.000 0.000 0.206 22 L C 2.053 178.945 176.870 0.037 0.000 1.087 22 L CA 0.787 55.602 54.840 -0.041 0.000 0.767 22 L CB -0.447 41.592 42.059 -0.034 0.000 0.917 22 L HN 0.236 nan 8.230 nan 0.000 0.441 23 F N 0.696 120.466 119.950 -0.300 0.000 2.126 23 F HA -0.245 4.282 4.527 0.000 0.000 0.299 23 F C 2.578 177.937 175.800 -0.735 0.000 1.096 23 F CA 1.346 59.003 58.000 -0.571 0.000 1.255 23 F CB -0.912 37.582 39.000 -0.843 0.000 0.997 23 F HN 0.232 nan 8.300 nan 0.000 0.479 24 E N 0.223 120.211 120.200 -0.354 0.000 2.267 24 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 24 E C 1.092 177.685 176.600 -0.012 0.000 0.998 24 E CA 0.989 57.342 56.400 -0.079 0.000 0.830 24 E CB 0.091 29.827 29.700 0.061 0.000 0.751 24 E HN 0.160 nan 8.360 nan 0.000 0.491 25 K N -1.018 119.361 120.400 -0.035 0.000 2.414 25 K HA 0.161 4.481 4.320 -0.000 0.000 0.204 25 K C 0.760 177.350 176.600 -0.016 0.000 1.026 25 K CA 0.548 56.829 56.287 -0.008 0.000 1.108 25 K CB 1.041 33.540 32.500 -0.002 0.000 0.855 25 K HN 0.203 nan 8.250 nan 0.000 0.517 26 G N 2.214 110.986 108.800 -0.048 0.000 2.203 26 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.263 26 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.263 26 G C 0.049 174.923 174.900 -0.044 0.000 1.012 26 G CA 0.662 45.726 45.100 -0.059 0.000 0.749 26 G HN 0.438 nan 8.290 nan 0.000 0.512 27 I N -1.047 119.520 120.570 -0.006 0.000 2.785 27 I HA 0.780 4.950 4.170 -0.000 0.000 0.302 27 I C 0.352 176.525 176.117 0.093 0.000 1.069 27 I CA -1.571 59.740 61.300 0.019 0.000 1.045 27 I CB 1.245 39.255 38.000 0.015 0.000 1.236 27 I HN 0.135 nan 8.210 nan 0.000 0.429 28 R N 3.322 123.875 120.500 0.088 0.000 3.055 28 R HA 0.423 4.763 4.340 -0.000 0.000 0.231 28 R C 0.339 176.688 176.300 0.082 0.000 1.443 28 R CA -0.713 55.485 56.100 0.163 0.000 1.063 28 R CB 0.667 31.061 30.300 0.156 0.000 1.514 28 R HN 0.586 nan 8.270 nan 0.000 0.510 29 Q N 0.854 120.698 119.800 0.073 0.000 2.046 29 Q HA -0.166 4.174 4.340 -0.000 0.000 0.200 29 Q C 0.797 176.812 176.000 0.026 0.000 0.975 29 Q CA 2.066 57.888 55.803 0.032 0.000 0.836 29 Q CB -0.100 28.651 28.738 0.022 0.000 0.896 29 Q HN 0.582 nan 8.270 nan 0.000 0.428 30 D N -1.406 119.012 120.400 0.030 0.000 2.352 30 D HA 0.057 4.697 4.640 -0.000 0.000 0.232 30 D C 0.985 177.297 176.300 0.019 0.000 1.055 30 D CA 0.813 54.826 54.000 0.022 0.000 0.891 30 D CB 0.040 40.852 40.800 0.021 0.000 0.897 30 D HN 0.364 nan 8.370 nan 0.000 0.529 31 G N 0.653 109.466 108.800 0.021 0.000 2.241 31 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.244 31 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.244 31 G C 0.437 175.343 174.900 0.011 0.000 0.998 31 G CA 0.038 45.148 45.100 0.015 0.000 0.621 31 G HN 0.708 nan 8.290 nan 0.000 0.519 32 R N 0.926 121.432 120.500 0.009 0.000 2.582 32 R HA 0.611 4.951 4.340 -0.000 0.000 0.271 32 R C 0.260 176.549 176.300 -0.018 0.000 1.078 32 R CA -0.269 55.830 56.100 -0.002 0.000 1.127 32 R CB 0.888 31.186 30.300 -0.004 0.000 1.038 32 R HN 0.230 nan 8.270 nan 0.000 0.500 33 K N 1.080 121.464 120.400 -0.027 0.000 2.230 33 K HA 0.033 4.353 4.320 -0.000 0.000 0.253 33 K C 1.354 177.901 176.600 -0.089 0.000 1.008 33 K CA -0.270 55.989 56.287 -0.048 0.000 0.910 33 K CB 0.440 32.919 32.500 -0.034 0.000 0.994 33 K HN 0.511 nan 8.250 nan 0.000 0.495 34 L N 0.889 122.033 121.223 -0.131 0.000 2.261 34 L HA -0.196 4.144 4.340 -0.000 0.000 0.216 34 L C 1.951 178.732 176.870 -0.149 0.000 1.114 34 L CA 1.563 56.277 54.840 -0.210 0.000 0.777 34 L CB -0.715 41.208 42.059 -0.227 0.000 0.910 34 L HN 0.842 nan 8.230 nan 0.000 0.440 35 T N -6.073 108.429 114.554 -0.087 0.000 3.054 35 T HA 0.135 4.485 4.350 -0.000 0.000 0.255 35 T C 0.376 175.065 174.700 -0.019 0.000 1.035 35 T CA -0.565 61.504 62.100 -0.051 0.000 0.941 35 T CB -0.015 68.836 68.868 -0.029 0.000 1.026 35 T HN -0.049 nan 8.240 nan 0.000 0.533 36 D N 1.410 121.793 120.400 -0.028 0.000 2.302 36 D HA 0.320 4.960 4.640 -0.000 0.000 0.248 36 D C -0.609 175.694 176.300 0.006 0.000 1.094 36 D CA -0.319 53.692 54.000 0.018 0.000 0.897 36 D CB 0.622 41.428 40.800 0.010 0.000 1.200 36 D HN 0.255 nan 8.370 nan 0.000 0.429 37 Y N 0.937 121.233 120.300 -0.008 0.000 2.300 37 Y HA 0.165 4.715 4.550 -0.000 0.000 0.328 37 Y C 1.499 177.400 175.900 0.001 0.000 1.270 37 Y CA -0.001 58.099 58.100 -0.000 0.000 1.352 37 Y CB 0.805 39.267 38.460 0.003 0.000 1.286 37 Y HN 0.091 nan 8.280 nan 0.000 0.536 38 R N 2.473 123.056 120.500 0.138 0.000 2.707 38 R HA 0.189 4.529 4.340 -0.000 0.000 0.270 38 R C -2.364 174.010 176.300 0.123 0.000 1.083 38 R CA -1.539 54.618 56.100 0.096 0.000 1.182 38 R CB -0.248 30.084 30.300 0.054 0.000 1.084 38 R HN 0.401 nan 8.270 nan 0.000 0.528 39 P HA -0.069 nan 4.420 nan 0.000 0.264 39 P C -1.211 176.123 177.300 0.058 0.000 1.183 39 P CA 0.182 63.320 63.100 0.063 0.000 0.763 39 P CB 0.416 32.141 31.700 0.043 0.000 0.807 40 L N 3.159 124.416 121.223 0.056 0.000 2.319 40 L HA 0.493 4.833 4.340 -0.000 0.000 0.281 40 L C -0.614 176.236 176.870 -0.034 0.000 1.005 40 L CA 0.072 54.917 54.840 0.009 0.000 0.828 40 L CB 1.430 43.491 42.059 0.004 0.000 1.227 40 L HN 0.142 nan 8.230 nan 0.000 0.415 41 S N 5.868 121.504 115.700 -0.106 0.000 2.454 41 S HA 0.742 5.212 4.470 -0.000 0.000 0.306 41 S C -0.548 173.875 174.600 -0.294 0.000 1.100 41 S CA -0.384 57.731 58.200 -0.141 0.000 1.087 41 S CB 1.043 64.207 63.200 -0.059 0.000 1.019 41 S HN 0.524 nan 8.310 nan 0.000 0.480 42 I N 2.629 122.945 120.570 -0.423 0.000 2.478 42 I HA 0.304 4.474 4.170 -0.000 0.000 0.287 42 I C -0.546 175.519 176.117 -0.086 0.000 1.042 42 I CA -0.413 60.705 61.300 -0.303 0.000 1.067 42 I CB 2.245 39.986 38.000 -0.431 0.000 1.233 42 I HN 0.421 nan 8.210 nan 0.000 0.431 43 T N 6.940 121.460 114.554 -0.057 0.000 2.772 43 T HA 0.546 4.896 4.350 -0.000 0.000 0.288 43 T C -0.002 174.732 174.700 0.055 0.000 0.994 43 T CA -0.443 61.669 62.100 0.020 0.000 0.951 43 T CB 0.804 69.682 68.868 0.017 0.000 0.933 43 T HN 0.257 nan 8.240 nan 0.000 0.447 44 L N 2.344 123.613 121.223 0.076 0.000 2.421 44 L HA 0.373 4.713 4.340 -0.000 0.000 0.263 44 L C 0.848 177.781 176.870 0.105 0.000 1.122 44 L CA -0.431 54.458 54.840 0.082 0.000 0.804 44 L CB 0.321 42.421 42.059 0.068 0.000 1.150 44 L HN 0.665 nan 8.230 nan 0.000 0.457 45 D N -0.363 120.093 120.400 0.094 0.000 2.723 45 D HA -0.288 4.352 4.640 -0.000 0.000 0.236 45 D C 0.385 176.740 176.300 0.093 0.000 1.138 45 D CA 0.733 54.779 54.000 0.076 0.000 0.676 45 D CB -0.758 40.071 40.800 0.049 0.000 1.069 45 D HN 0.545 nan 8.370 nan 0.000 0.430 46 Y N 0.211 120.516 120.300 0.007 0.000 2.176 46 Y HA 0.277 4.827 4.550 -0.000 0.000 0.291 46 Y C 1.384 177.283 175.900 -0.003 0.000 1.122 46 Y CA 1.454 59.556 58.100 0.003 0.000 1.128 46 Y CB 0.004 38.465 38.460 0.002 0.000 1.005 46 Y HN 0.202 nan 8.280 nan 0.000 0.509 47 A N 1.586 124.428 122.820 0.035 0.000 2.343 47 A HA 0.230 4.550 4.320 -0.000 0.000 0.305 47 A C 0.982 178.541 177.584 -0.041 0.000 1.308 47 A CA -0.570 51.440 52.037 -0.044 0.000 0.949 47 A CB 0.179 19.186 19.000 0.013 0.000 1.148 47 A HN 0.330 nan 8.150 nan 0.000 0.545 48 K N 2.202 122.555 120.400 -0.079 0.000 2.155 48 K HA -0.062 4.258 4.320 -0.000 0.000 0.203 48 K C 1.117 177.708 176.600 -0.016 0.000 1.052 48 K CA 1.349 57.608 56.287 -0.045 0.000 0.948 48 K CB 0.007 32.469 32.500 -0.062 0.000 0.728 48 K HN 0.684 nan 8.250 nan 0.000 0.448 49 K N 0.686 121.072 120.400 -0.023 0.000 2.459 49 K HA 0.118 4.438 4.320 -0.000 0.000 0.193 49 K C 0.498 177.106 176.600 0.014 0.000 1.030 49 K CA -0.086 56.196 56.287 -0.008 0.000 1.026 49 K CB 0.317 32.802 32.500 -0.025 0.000 0.809 49 K HN 0.067 nan 8.250 nan 0.000 0.504 50 A N 0.881 123.710 122.820 0.016 0.000 2.425 50 A HA 0.189 4.509 4.320 -0.000 0.000 0.242 50 A C 1.096 178.719 177.584 0.064 0.000 1.077 50 A CA 0.640 52.699 52.037 0.036 0.000 0.781 50 A CB -0.042 18.977 19.000 0.032 0.000 1.020 50 A HN 0.438 nan 8.150 nan 0.000 0.494 51 D N 0.592 121.039 120.400 0.078 0.000 2.219 51 D HA 0.350 4.990 4.640 -0.000 0.000 0.205 51 D C 0.873 177.175 176.300 0.002 0.000 0.970 51 D CA 1.515 55.559 54.000 0.073 0.000 0.851 51 D CB -0.071 40.758 40.800 0.048 0.000 0.943 51 D HN 1.484 nan 8.370 nan 0.000 0.488 52 G N -1.275 107.533 108.800 0.012 0.000 2.752 52 G HA2 0.526 4.486 3.960 -0.000 0.000 0.298 52 G HA3 0.526 4.486 3.960 -0.000 0.000 0.298 52 G C -0.704 174.218 174.900 0.037 0.000 1.434 52 G CA 0.419 45.526 45.100 0.011 0.000 1.004 52 G HN 0.932 nan 8.290 nan 0.000 0.560 53 S N -0.354 115.377 115.700 0.052 0.000 2.618 53 S HA 0.969 5.439 4.470 -0.000 0.000 0.277 53 S C -0.522 174.127 174.600 0.081 0.000 1.138 53 S CA -0.373 57.870 58.200 0.072 0.000 0.844 53 S CB 2.278 65.529 63.200 0.086 0.000 1.127 53 S HN 2.385 nan 8.310 nan 0.000 0.474 54 A N 0.752 123.619 122.820 0.078 0.000 2.491 54 A HA 0.657 4.977 4.320 -0.000 0.000 0.293 54 A C -1.623 175.969 177.584 0.014 0.000 1.047 54 A CA -0.558 51.510 52.037 0.052 0.000 0.735 54 A CB 1.282 20.303 19.000 0.036 0.000 1.281 54 A HN 1.247 nan 8.150 nan 0.000 0.398 55 L N 3.445 124.641 121.223 -0.045 0.000 2.265 55 L HA 0.719 5.059 4.340 -0.000 0.000 0.289 55 L C -1.069 175.712 176.870 -0.149 0.000 1.033 55 L CA -0.248 54.495 54.840 -0.161 0.000 0.814 55 L CB 1.350 43.133 42.059 -0.460 0.000 1.203 55 L HN 0.432 nan 8.230 nan 0.000 0.423 56 V N 5.667 125.512 119.914 -0.116 0.000 2.417 56 V HA 0.451 4.571 4.120 -0.000 0.000 0.291 56 V C -0.150 175.883 176.094 -0.101 0.000 1.024 56 V CA -0.709 61.522 62.300 -0.114 0.000 0.861 56 V CB 1.553 33.326 31.823 -0.084 0.000 0.985 56 V HN 0.657 nan 8.190 nan 0.000 0.436 57 K N 4.827 125.166 120.400 -0.103 0.000 2.389 57 K HA 0.519 4.839 4.320 -0.000 0.000 0.261 57 K C -1.136 175.437 176.600 -0.044 0.000 1.014 57 K CA -0.646 55.600 56.287 -0.068 0.000 0.920 57 K CB 1.614 34.077 32.500 -0.063 0.000 1.149 57 K HN 0.422 nan 8.250 nan 0.000 0.444 58 L N 3.551 124.761 121.223 -0.021 0.000 2.301 58 L HA 0.403 4.743 4.340 -0.000 0.000 0.278 58 L C 0.605 177.487 176.870 0.020 0.000 1.022 58 L CA 0.770 55.621 54.840 0.020 0.000 0.854 58 L CB 0.431 42.522 42.059 0.053 0.000 1.226 58 L HN 0.875 nan 8.230 nan 0.000 0.429 59 G N 3.558 112.374 108.800 0.025 0.000 2.591 59 G HA2 -0.442 3.518 3.960 -0.000 0.000 0.298 59 G HA3 -0.442 3.518 3.960 -0.000 0.000 0.298 59 G C 0.731 175.636 174.900 0.008 0.000 1.195 59 G CA 0.767 45.878 45.100 0.018 0.000 0.989 59 G HN 1.070 nan 8.290 nan 0.000 0.551 60 T N -1.636 112.924 114.554 0.010 0.000 3.065 60 T HA 0.359 4.709 4.350 -0.000 0.000 0.252 60 T C 1.180 175.881 174.700 0.002 0.000 1.099 60 T CA 1.505 63.611 62.100 0.010 0.000 1.063 60 T CB -0.144 68.738 68.868 0.023 0.000 0.948 60 T HN 0.840 nan 8.240 nan 0.000 0.506 61 T N 3.602 118.148 114.554 -0.013 0.000 2.888 61 T HA 0.432 4.782 4.350 -0.000 0.000 0.301 61 T C -0.220 174.454 174.700 -0.042 0.000 1.001 61 T CA 0.136 62.210 62.100 -0.044 0.000 1.147 61 T CB 0.316 69.135 68.868 -0.081 0.000 0.931 61 T HN 0.300 nan 8.240 nan 0.000 0.541 62 M N 3.471 123.046 119.600 -0.042 0.000 2.197 62 M HA 0.423 4.903 4.480 -0.000 0.000 0.301 62 M C -1.195 175.085 176.300 -0.033 0.000 0.987 62 M CA -0.842 54.433 55.300 -0.042 0.000 0.921 62 M CB 2.163 34.741 32.600 -0.037 0.000 1.569 62 M HN 0.277 nan 8.290 nan 0.000 0.431 63 V N 4.295 124.187 119.914 -0.036 0.000 2.495 63 V HA 0.505 4.625 4.120 -0.000 0.000 0.298 63 V C -0.903 175.192 176.094 0.001 0.000 1.031 63 V CA -0.805 61.492 62.300 -0.005 0.000 0.871 63 V CB 2.234 34.051 31.823 -0.010 0.000 0.988 63 V HN 0.690 nan 8.190 nan 0.000 0.432 64 L N 5.010 126.265 121.223 0.055 0.000 2.298 64 L HA 0.905 5.245 4.340 -0.000 0.000 0.284 64 L C 0.072 177.007 176.870 0.109 0.000 1.013 64 L CA -0.057 54.819 54.840 0.059 0.000 0.824 64 L CB 1.085 43.185 42.059 0.068 0.000 1.221 64 L HN 0.762 nan 8.230 nan 0.000 0.418 65 A N 3.479 126.350 122.820 0.085 0.000 2.342 65 A HA 0.929 5.249 4.320 -0.000 0.000 0.323 65 A C -0.196 177.440 177.584 0.086 0.000 1.125 65 A CA 0.012 52.110 52.037 0.101 0.000 0.785 65 A CB 1.302 20.353 19.000 0.085 0.000 1.221 65 A HN 0.922 nan 8.150 nan 0.000 0.463 66 G N 0.404 109.257 108.800 0.089 0.000 2.638 66 G HA2 0.619 4.579 3.960 -0.000 0.000 0.302 66 G HA3 0.619 4.579 3.960 -0.000 0.000 0.302 66 G C -0.455 174.497 174.900 0.086 0.000 1.365 66 G CA 0.048 45.190 45.100 0.070 0.000 0.987 66 G HN 1.165 nan 8.290 nan 0.000 0.495 67 T N -1.367 113.231 114.554 0.073 0.000 2.895 67 T HA 0.770 5.120 4.350 -0.000 0.000 0.283 67 T C -0.537 174.223 174.700 0.100 0.000 1.014 67 T CA -0.850 61.303 62.100 0.088 0.000 1.037 67 T CB 2.316 71.206 68.868 0.038 0.000 1.006 67 T HN 0.402 nan 8.240 nan 0.000 0.468 68 K N 1.740 122.240 120.400 0.167 0.000 2.601 68 K HA 0.603 4.923 4.320 -0.000 0.000 0.249 68 K C -1.653 175.119 176.600 0.288 0.000 0.966 68 K CA -0.648 55.751 56.287 0.186 0.000 0.827 68 K CB 1.126 33.713 32.500 0.144 0.000 1.178 68 K HN 0.483 nan 8.250 nan 0.000 0.437 69 L N 2.679 124.030 121.223 0.213 0.000 2.325 69 L HA 0.527 4.867 4.340 -0.000 0.000 0.279 69 L C -0.168 176.957 176.870 0.425 0.000 1.054 69 L CA 0.182 55.163 54.840 0.234 0.000 0.804 69 L CB 1.330 43.341 42.059 -0.079 0.000 1.200 69 L HN 0.654 nan 8.230 nan 0.000 0.436 70 E N 2.453 122.975 120.200 0.537 0.000 2.408 70 E HA 0.521 4.871 4.350 -0.000 0.000 0.275 70 E C -1.330 175.493 176.600 0.372 0.000 0.935 70 E CA -0.752 55.930 56.400 0.471 0.000 0.775 70 E CB 2.697 32.676 29.700 0.465 0.000 1.277 70 E HN 0.339 nan 8.360 nan 0.000 0.455 71 I N 2.406 123.055 120.570 0.131 0.000 2.330 71 I HA 0.288 4.458 4.170 -0.000 0.000 0.289 71 I C -0.510 175.580 176.117 -0.044 0.000 1.001 71 I CA -0.242 60.993 61.300 -0.108 0.000 1.193 71 I CB 0.822 38.641 38.000 -0.303 0.000 1.345 71 I HN 0.293 nan 8.210 nan 0.000 0.461 72 D N 4.491 124.851 120.400 -0.067 0.000 2.614 72 D HA 0.395 5.035 4.640 -0.000 0.000 0.264 72 D C -0.150 176.090 176.300 -0.100 0.000 1.092 72 D CA -0.646 53.323 54.000 -0.051 0.000 1.071 72 D CB 1.204 41.994 40.800 -0.016 0.000 1.443 72 D HN 0.322 nan 8.370 nan 0.000 0.528 73 K N 1.280 121.634 120.400 -0.077 0.000 2.276 73 K HA 0.423 4.743 4.320 -0.000 0.000 0.283 73 K C -2.317 174.199 176.600 -0.141 0.000 1.044 73 K CA -1.319 54.916 56.287 -0.086 0.000 0.944 73 K CB -0.559 31.916 32.500 -0.041 0.000 1.012 73 K HN 0.247 nan 8.250 nan 0.000 0.472 74 P HA 0.079 nan 4.420 nan 0.000 0.269 74 P C -0.739 176.471 177.300 -0.149 0.000 1.215 74 P CA -0.283 62.670 63.100 -0.245 0.000 0.780 74 P CB 0.090 31.699 31.700 -0.153 0.000 0.898 75 Y N -0.666 119.622 120.300 -0.019 0.000 2.702 75 Y HA 0.099 4.649 4.550 -0.000 0.000 0.336 75 Y C 2.415 178.308 175.900 -0.011 0.000 1.235 75 Y CA 0.719 58.811 58.100 -0.013 0.000 1.492 75 Y CB -1.176 37.275 38.460 -0.016 0.000 1.308 75 Y HN 0.555 nan 8.280 nan 0.000 0.589 76 E N 1.520 121.815 120.200 0.159 0.000 2.171 76 E HA -0.225 4.125 4.350 -0.000 0.000 0.197 76 E C 1.744 178.387 176.600 0.072 0.000 0.997 76 E CA 1.835 58.284 56.400 0.082 0.000 0.810 76 E CB -1.353 28.382 29.700 0.058 0.000 0.738 76 E HN 0.872 nan 8.360 nan 0.000 0.467 77 D N 0.325 120.779 120.400 0.090 0.000 2.097 77 D HA -0.035 4.605 4.640 -0.000 0.000 0.197 77 D C 1.874 178.218 176.300 0.073 0.000 0.984 77 D CA 1.720 55.758 54.000 0.062 0.000 0.826 77 D CB -0.508 40.314 40.800 0.036 0.000 0.973 77 D HN 0.687 nan 8.370 nan 0.000 0.460 78 T N -1.836 112.790 114.554 0.121 0.000 3.254 78 T HA 0.516 4.866 4.350 -0.000 0.000 0.385 78 T C -2.425 172.303 174.700 0.046 0.000 1.528 78 T CA -1.249 60.905 62.100 0.091 0.000 1.212 78 T CB 1.512 70.461 68.868 0.134 0.000 1.145 78 T HN 0.010 nan 8.240 nan 0.000 0.631 79 P HA 0.118 nan 4.420 nan 0.000 0.231 79 P C 0.625 177.913 177.300 -0.021 0.000 1.168 79 P CA 0.413 63.512 63.100 -0.002 0.000 0.779 79 P CB 0.220 31.922 31.700 0.002 0.000 0.844 80 N N -0.605 118.087 118.700 -0.014 0.000 2.282 80 N HA 0.131 4.871 4.740 -0.000 0.000 0.240 80 N C 0.009 175.505 175.510 -0.023 0.000 1.182 80 N CA 0.082 53.119 53.050 -0.020 0.000 0.874 80 N CB 0.848 39.328 38.487 -0.012 0.000 1.126 80 N HN 0.314 nan 8.380 nan 0.000 0.516 81 Q N -0.314 119.467 119.800 -0.032 0.000 2.377 81 Q HA 0.538 4.878 4.340 -0.000 0.000 0.271 81 Q C 0.199 176.155 176.000 -0.073 0.000 1.077 81 Q CA -0.804 54.979 55.803 -0.034 0.000 0.820 81 Q CB 2.501 31.232 28.738 -0.011 0.000 1.347 81 Q HN 0.168 nan 8.270 nan 0.000 0.444 82 G N 1.437 110.206 108.800 -0.052 0.000 2.621 82 G HA2 0.237 4.197 3.960 -0.000 0.000 0.271 82 G HA3 0.237 4.197 3.960 -0.000 0.000 0.271 82 G C -0.349 174.487 174.900 -0.106 0.000 1.236 82 G CA -0.367 44.694 45.100 -0.066 0.000 0.958 82 G HN 0.530 nan 8.290 nan 0.000 0.512 83 N N -0.892 117.723 118.700 -0.140 0.000 2.314 83 N HA 0.458 5.198 4.740 -0.000 0.000 0.304 83 N C -1.413 174.008 175.510 -0.148 0.000 1.073 83 N CA -0.490 52.466 53.050 -0.157 0.000 0.822 83 N CB 2.482 40.801 38.487 -0.280 0.000 1.280 83 N HN 0.334 nan 8.380 nan 0.000 0.489 84 L N 2.099 123.257 121.223 -0.109 0.000 2.349 84 L HA 0.612 4.952 4.340 -0.000 0.000 0.278 84 L C -1.349 175.445 176.870 -0.127 0.000 0.996 84 L CA -0.349 54.420 54.840 -0.118 0.000 0.825 84 L CB 0.885 42.909 42.059 -0.059 0.000 1.243 84 L HN 0.489 nan 8.230 nan 0.000 0.412 85 I N 6.189 126.642 120.570 -0.196 0.000 2.420 85 I HA 0.355 4.525 4.170 -0.000 0.000 0.282 85 I C -0.623 175.514 176.117 0.033 0.000 1.019 85 I CA -0.723 60.498 61.300 -0.132 0.000 1.130 85 I CB 1.725 39.505 38.000 -0.368 0.000 1.262 85 I HN 0.277 nan 8.210 nan 0.000 0.454 86 V N 5.533 125.478 119.914 0.052 0.000 2.546 86 V HA 0.340 4.460 4.120 -0.000 0.000 0.284 86 V C -0.153 176.007 176.094 0.111 0.000 1.050 86 V CA -0.408 61.942 62.300 0.084 0.000 0.981 86 V CB 1.619 33.474 31.823 0.053 0.000 0.990 86 V HN 0.756 nan 8.190 nan 0.000 0.474 87 N N 2.870 121.648 118.700 0.129 0.000 2.478 87 N HA 0.524 5.264 4.740 -0.000 0.000 0.291 87 N C -1.461 174.095 175.510 0.077 0.000 1.090 87 N CA -0.344 52.777 53.050 0.118 0.000 0.911 87 N CB 1.935 40.528 38.487 0.177 0.000 1.546 87 N HN 0.368 nan 8.380 nan 0.000 0.500 88 V N 2.382 122.308 119.914 0.020 0.000 2.483 88 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 88 V C -0.473 175.542 176.094 -0.131 0.000 1.035 88 V CA -0.543 61.736 62.300 -0.036 0.000 0.896 88 V CB 1.708 33.522 31.823 -0.014 0.000 0.986 88 V HN 0.594 nan 8.190 nan 0.000 0.447 89 E N 4.545 124.571 120.200 -0.291 0.000 2.255 89 E HA 0.437 4.787 4.350 -0.000 0.000 0.256 89 E C -1.267 175.149 176.600 -0.306 0.000 0.887 89 E CA -0.424 55.719 56.400 -0.427 0.000 0.782 89 E CB 2.243 31.336 29.700 -1.012 0.000 1.214 89 E HN 0.515 nan 8.360 nan 0.000 0.417 90 L N 3.615 124.762 121.223 -0.127 0.000 2.326 90 L HA 0.364 4.704 4.340 -0.000 0.000 0.278 90 L C 1.364 178.223 176.870 -0.018 0.000 1.092 90 L CA -0.216 54.613 54.840 -0.018 0.000 0.810 90 L CB 0.743 42.843 42.059 0.069 0.000 1.153 90 L HN 0.457 nan 8.230 nan 0.000 0.439 91 L N 0.769 122.011 121.223 0.031 0.000 2.577 91 L HA 0.244 4.584 4.340 -0.000 0.000 0.225 91 L C -0.967 175.933 176.870 0.049 0.000 1.053 91 L CA -0.385 54.480 54.840 0.041 0.000 0.866 91 L CB -0.890 41.215 42.059 0.077 0.000 1.132 91 L HN 0.573 nan 8.230 nan 0.000 0.486 105 E N -1.615 118.587 120.200 0.003 0.000 1.555 105 E HA -0.011 4.339 4.350 -0.000 0.000 0.232 105 E C 0.428 177.033 176.600 0.009 0.000 1.063 105 E CA 0.112 56.515 56.400 0.004 0.000 1.393 105 E CB -0.668 29.033 29.700 0.002 0.000 4.318 105 E HN 0.205 nan 8.360 nan 0.000 0.821 106 N N 1.365 120.075 118.700 0.016 0.000 2.250 106 N HA -0.004 4.736 4.740 -0.000 0.000 0.181 106 N C 1.712 177.240 175.510 0.030 0.000 1.017 106 N CA 1.227 54.295 53.050 0.031 0.000 0.866 106 N CB -0.011 38.508 38.487 0.053 0.000 0.985 106 N HN 0.243 nan 8.380 nan 0.000 0.429 107 A N 2.050 124.883 122.820 0.021 0.000 1.865 107 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 107 A C 2.320 179.908 177.584 0.006 0.000 1.191 107 A CA 0.998 53.040 52.037 0.007 0.000 0.623 107 A CB -0.805 18.188 19.000 -0.012 0.000 0.826 107 A HN 0.152 nan 8.150 nan 0.000 0.444 108 I N -0.552 120.022 120.570 0.007 0.000 2.163 108 I HA -0.290 3.880 4.170 -0.000 0.000 0.243 108 I C 2.672 178.795 176.117 0.009 0.000 1.085 108 I CA 1.918 63.224 61.300 0.010 0.000 1.347 108 I CB -0.388 37.618 38.000 0.009 0.000 1.044 108 I HN 0.533 nan 8.210 nan 0.000 0.408 109 E N 1.264 121.469 120.200 0.008 0.000 2.077 109 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 109 E C 2.380 178.983 176.600 0.005 0.000 0.989 109 E CA 1.242 57.644 56.400 0.005 0.000 0.800 109 E CB -0.037 29.666 29.700 0.005 0.000 0.746 109 E HN 0.464 nan 8.360 nan 0.000 0.452 110 L N 0.434 121.662 121.223 0.010 0.000 2.046 110 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 110 L C 2.686 179.562 176.870 0.010 0.000 1.077 110 L CA 1.335 56.179 54.840 0.008 0.000 0.747 110 L CB -0.417 41.646 42.059 0.008 0.000 0.896 110 L HN 0.173 nan 8.230 nan 0.000 0.432 111 A N -0.024 122.804 122.820 0.014 0.000 1.883 111 A HA -0.227 4.093 4.320 -0.000 0.000 0.217 111 A C 2.358 179.953 177.584 0.019 0.000 1.186 111 A CA 1.703 53.754 52.037 0.022 0.000 0.624 111 A CB -0.493 18.524 19.000 0.028 0.000 0.822 111 A HN 0.343 nan 8.150 nan 0.000 0.444 112 R N -0.818 119.689 120.500 0.012 0.000 2.066 112 R HA -0.057 4.283 4.340 -0.000 0.000 0.232 112 R C 2.057 178.359 176.300 0.002 0.000 1.131 112 R CA 1.374 57.478 56.100 0.006 0.000 0.955 112 R CB -0.651 29.650 30.300 0.001 0.000 0.851 112 R HN 0.376 nan 8.270 nan 0.000 0.432 113 V N 0.783 120.696 119.914 -0.001 0.000 2.332 113 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 113 V C 2.380 178.475 176.094 0.001 0.000 1.055 113 V CA 1.634 63.930 62.300 -0.008 0.000 1.038 113 V CB -0.314 31.500 31.823 -0.015 0.000 0.651 113 V HN 0.125 nan 8.190 nan 0.000 0.450 114 V N 0.320 120.240 119.914 0.011 0.000 2.237 114 V HA -0.299 3.821 4.120 -0.000 0.000 0.245 114 V C 2.452 178.559 176.094 0.023 0.000 1.046 114 V CA 2.394 64.706 62.300 0.021 0.000 1.007 114 V CB -0.745 31.095 31.823 0.028 0.000 0.638 114 V HN 0.692 nan 8.190 nan 0.000 0.445 115 D N 0.114 120.526 120.400 0.020 0.000 2.127 115 D HA -0.276 4.364 4.640 -0.000 0.000 0.190 115 D C 2.353 178.662 176.300 0.015 0.000 1.000 115 D CA 2.046 56.056 54.000 0.017 0.000 0.839 115 D CB -0.128 40.681 40.800 0.014 0.000 0.955 115 D HN 0.308 nan 8.370 nan 0.000 0.446 116 R N -0.138 120.368 120.500 0.009 0.000 2.103 116 R HA -0.148 4.192 4.340 -0.000 0.000 0.242 116 R C 2.634 178.942 176.300 0.013 0.000 1.142 116 R CA 1.912 58.016 56.100 0.006 0.000 0.960 116 R CB -0.263 30.035 30.300 -0.003 0.000 0.858 116 R HN 0.297 nan 8.270 nan 0.000 0.439 117 S N -0.162 115.548 115.700 0.016 0.000 2.461 117 S HA 0.000 4.470 4.470 -0.000 0.000 0.228 117 S C 1.933 176.564 174.600 0.051 0.000 1.005 117 S CA 0.452 58.667 58.200 0.026 0.000 0.942 117 S CB -0.076 63.135 63.200 0.018 0.000 0.776 117 S HN 0.242 nan 8.310 nan 0.000 0.514 118 L N 0.412 121.663 121.223 0.046 0.000 2.179 118 L HA 0.189 4.529 4.340 -0.000 0.000 0.208 118 L C 3.073 179.967 176.870 0.040 0.000 1.096 118 L CA 0.946 55.817 54.840 0.052 0.000 0.779 118 L CB -0.268 41.813 42.059 0.036 0.000 0.922 118 L HN 0.324 nan 8.230 nan 0.000 0.443 119 R N -0.034 120.484 120.500 0.029 0.000 2.075 119 R HA -0.090 4.250 4.340 -0.000 0.000 0.220 119 R C 1.694 178.012 176.300 0.030 0.000 1.118 119 R CA 1.182 57.294 56.100 0.020 0.000 0.986 119 R CB 0.116 30.424 30.300 0.013 0.000 0.884 119 R HN 0.221 nan 8.270 nan 0.000 0.439 120 D N 0.176 120.596 120.400 0.034 0.000 2.219 120 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 120 D C 1.837 178.176 176.300 0.065 0.000 0.970 120 D CA 1.516 55.539 54.000 0.038 0.000 0.851 120 D CB -0.057 40.758 40.800 0.025 0.000 0.943 120 D HN 0.291 nan 8.370 nan 0.000 0.488 121 S N 0.280 116.037 115.700 0.094 0.000 2.453 121 S HA -0.090 4.380 4.470 -0.000 0.000 0.231 121 S C 1.056 175.789 174.600 0.221 0.000 1.005 121 S CA 0.324 58.631 58.200 0.178 0.000 0.949 121 S CB -0.098 63.242 63.200 0.234 0.000 0.774 121 S HN 0.127 nan 8.310 nan 0.000 0.510 122 K N -0.059 120.403 120.400 0.102 0.000 3.209 122 K HA -0.227 4.093 4.320 -0.000 0.000 0.289 122 K C 1.204 177.742 176.600 -0.104 0.000 1.191 122 K CA 0.570 56.865 56.287 0.012 0.000 0.851 122 K CB -2.195 30.311 32.500 0.010 0.000 1.242 122 K HN 0.592 nan 8.250 nan 0.000 0.480 123 A N 0.522 123.325 122.820 -0.027 0.000 1.948 123 A HA -0.125 4.195 4.320 -0.000 0.000 0.220 123 A C 1.041 178.505 177.584 -0.199 0.000 1.177 123 A CA 1.334 53.282 52.037 -0.149 0.000 0.636 123 A CB -0.016 19.063 19.000 0.131 0.000 0.815 123 A HN 0.306 nan 8.150 nan 0.000 0.449 124 L N 0.257 121.409 121.223 -0.118 0.000 2.296 124 L HA 0.458 4.798 4.340 -0.000 0.000 0.286 124 L C -0.931 175.874 176.870 -0.110 0.000 1.023 124 L CA -0.691 54.070 54.840 -0.132 0.000 0.812 124 L CB 1.412 43.410 42.059 -0.101 0.000 1.223 124 L HN 0.141 nan 8.230 nan 0.000 0.421 125 D N 4.675 125.003 120.400 -0.120 0.000 2.411 125 D HA 0.154 4.794 4.640 -0.000 0.000 0.225 125 D C 1.000 177.264 176.300 -0.060 0.000 1.156 125 D CA -0.013 53.935 54.000 -0.085 0.000 0.874 125 D CB 0.817 41.563 40.800 -0.090 0.000 1.034 125 D HN 0.658 nan 8.370 nan 0.000 0.502 126 L N 2.590 123.787 121.223 -0.042 0.000 2.201 126 L HA -0.105 4.235 4.340 -0.000 0.000 0.212 126 L C 2.393 179.252 176.870 -0.018 0.000 1.105 126 L CA 1.206 56.028 54.840 -0.030 0.000 0.775 126 L CB -0.415 41.630 42.059 -0.023 0.000 0.913 126 L HN 0.461 nan 8.230 nan 0.000 0.440 127 T N -3.575 110.968 114.554 -0.018 0.000 3.113 127 T HA -0.091 4.259 4.350 -0.000 0.000 0.263 127 T C 1.466 176.162 174.700 -0.007 0.000 1.143 127 T CA 0.603 62.695 62.100 -0.012 0.000 1.090 127 T CB -0.104 68.758 68.868 -0.011 0.000 0.922 127 T HN 0.285 nan 8.240 nan 0.000 0.521 128 K N 0.278 120.674 120.400 -0.008 0.000 2.372 128 K HA 0.382 4.702 4.320 -0.000 0.000 0.200 128 K C 0.718 177.343 176.600 0.042 0.000 1.022 128 K CA -0.081 56.208 56.287 0.003 0.000 1.125 128 K CB 0.300 32.787 32.500 -0.022 0.000 0.855 128 K HN 0.350 nan 8.250 nan 0.000 0.524 129 L N 1.519 122.777 121.223 0.058 0.000 2.848 129 L HA 0.171 4.511 4.340 -0.000 0.000 0.240 129 L C -0.354 176.598 176.870 0.138 0.000 1.232 129 L CA -0.318 54.621 54.840 0.165 0.000 1.031 129 L CB 0.544 42.682 42.059 0.132 0.000 1.338 129 L HN -0.146 nan 8.230 nan 0.000 0.509 130 V N 0.305 120.252 119.914 0.056 0.000 2.439 130 V HA 0.240 4.360 4.120 -0.000 0.000 0.282 130 V C 1.005 177.079 176.094 -0.032 0.000 1.039 130 V CA -0.141 62.151 62.300 -0.014 0.000 0.913 130 V CB 2.197 34.006 31.823 -0.022 0.000 0.983 130 V HN 0.202 nan 8.190 nan 0.000 0.460 131 I N 2.443 122.944 120.570 -0.116 0.000 3.098 131 I HA 0.249 4.419 4.170 -0.000 0.000 0.241 131 I C 1.297 177.358 176.117 -0.093 0.000 1.081 131 I CA 0.815 62.036 61.300 -0.132 0.000 1.487 131 I CB 0.092 37.930 38.000 -0.269 0.000 1.366 131 I HN 0.711 nan 8.210 nan 0.000 0.463 132 E N 2.765 122.901 120.200 -0.107 0.000 2.145 132 E HA 0.434 4.784 4.350 -0.000 0.000 0.262 132 E C -2.614 173.946 176.600 -0.067 0.000 0.883 132 E CA -2.282 54.072 56.400 -0.075 0.000 0.748 132 E CB 0.121 29.776 29.700 -0.076 0.000 1.140 132 E HN 0.027 nan 8.360 nan 0.000 0.417 133 P HA 0.177 nan 4.420 nan 0.000 0.262 133 P C 1.292 178.568 177.300 -0.041 0.000 1.182 133 P CA 1.946 65.021 63.100 -0.042 0.000 0.761 133 P CB 1.129 32.812 31.700 -0.028 0.000 0.795 134 G N 1.541 110.315 108.800 -0.043 0.000 2.328 134 G HA2 -0.413 3.547 3.960 -0.000 0.000 0.256 134 G HA3 -0.413 3.547 3.960 -0.000 0.000 0.256 134 G C 1.222 176.096 174.900 -0.044 0.000 1.014 134 G CA 0.994 46.072 45.100 -0.036 0.000 0.620 134 G HN 0.796 nan 8.290 nan 0.000 0.530 135 K N -0.462 119.905 120.400 -0.055 0.000 2.161 135 K HA 0.723 5.043 4.320 -0.000 0.000 0.205 135 K C 1.376 177.926 176.600 -0.083 0.000 1.035 135 K CA 2.156 58.407 56.287 -0.060 0.000 0.970 135 K CB -0.192 32.275 32.500 -0.056 0.000 0.866 135 K HN 2.103 nan 8.250 nan 0.000 0.461 136 S N -0.513 115.121 115.700 -0.110 0.000 2.572 136 S HA 0.604 5.074 4.470 -0.000 0.000 0.274 136 S C -0.565 173.916 174.600 -0.198 0.000 1.150 136 S CA -0.116 57.990 58.200 -0.155 0.000 0.944 136 S CB 0.918 64.013 63.200 -0.175 0.000 1.071 136 S HN 1.127 nan 8.310 nan 0.000 0.479 137 V N -0.891 118.894 119.914 -0.214 0.000 3.102 137 V HA 0.790 4.910 4.120 -0.000 0.000 0.312 137 V C -1.084 174.886 176.094 -0.207 0.000 1.135 137 V CA -1.510 60.668 62.300 -0.204 0.000 1.022 137 V CB 0.833 32.575 31.823 -0.136 0.000 1.056 137 V HN 0.994 nan 8.190 nan 0.000 0.436 138 W N 0.375 121.629 121.300 -0.077 0.000 2.238 138 W HA 0.603 5.263 4.660 -0.000 0.000 0.321 138 W C 0.275 176.723 176.519 -0.119 0.000 1.293 138 W CA 0.003 57.308 57.345 -0.067 0.000 1.204 138 W CB 1.407 30.834 29.460 -0.055 0.000 1.167 138 W HN 0.618 nan 8.180 nan 0.000 0.553 139 T N 3.077 117.740 114.554 0.183 0.000 2.770 139 T HA 0.313 4.663 4.350 -0.000 0.000 0.283 139 T C -0.552 174.095 174.700 -0.089 0.000 0.988 139 T CA -0.644 61.407 62.100 -0.080 0.000 0.957 139 T CB 0.848 69.592 68.868 -0.207 0.000 0.930 139 T HN 0.045 nan 8.240 nan 0.000 0.443 140 V N 4.447 124.261 119.914 -0.167 0.000 2.348 140 V HA 0.256 4.376 4.120 -0.000 0.000 0.270 140 V C -0.622 175.373 176.094 -0.166 0.000 1.037 140 V CA -0.913 61.326 62.300 -0.102 0.000 0.872 140 V CB 0.123 31.897 31.823 -0.083 0.000 1.002 140 V HN 0.845 nan 8.190 nan 0.000 0.464 141 W N 5.919 127.249 121.300 0.050 0.000 2.387 141 W HA 0.530 5.190 4.660 0.000 0.000 0.310 141 W C -0.196 176.352 176.519 0.048 0.000 1.181 141 W CA -0.498 56.882 57.345 0.057 0.000 1.333 141 W CB 0.893 30.392 29.460 0.065 0.000 1.286 141 W HN 0.372 nan 8.180 nan 0.000 0.455 142 L N 5.550 126.914 121.223 0.236 0.000 2.272 142 L HA 0.457 4.797 4.340 -0.000 0.000 0.289 142 L C -0.655 176.340 176.870 0.207 0.000 1.032 142 L CA -0.168 54.775 54.840 0.172 0.000 0.810 142 L CB 0.533 42.652 42.059 0.100 0.000 1.205 142 L HN 0.291 nan 8.230 nan 0.000 0.422 143 D N 5.108 125.631 120.400 0.205 0.000 2.492 143 D HA 0.360 5.000 4.640 -0.000 0.000 0.248 143 D C -1.038 175.431 176.300 0.281 0.000 1.101 143 D CA -0.192 53.961 54.000 0.255 0.000 0.840 143 D CB 2.569 43.538 40.800 0.280 0.000 1.209 143 D HN 0.256 nan 8.370 nan 0.000 0.524 144 V N 3.161 123.235 119.914 0.267 0.000 2.384 144 V HA 0.248 4.368 4.120 -0.000 0.000 0.287 144 V C -0.995 175.242 176.094 0.238 0.000 1.020 144 V CA -0.649 61.782 62.300 0.219 0.000 0.850 144 V CB 1.006 32.891 31.823 0.103 0.000 0.987 144 V HN 0.409 nan 8.190 nan 0.000 0.436 145 Y N 3.353 123.673 120.300 0.034 0.000 2.345 145 Y HA 0.475 5.025 4.550 -0.000 0.000 0.331 145 Y C 0.149 176.060 175.900 0.018 0.000 0.959 145 Y CA -0.852 57.267 58.100 0.032 0.000 1.204 145 Y CB 1.959 40.443 38.460 0.039 0.000 1.135 145 Y HN 0.401 nan 8.280 nan 0.000 0.477 146 V N 6.434 126.373 119.914 0.042 0.000 2.405 146 V HA 0.060 4.180 4.120 -0.000 0.000 0.264 146 V C 0.868 177.003 176.094 0.069 0.000 1.048 146 V CA 0.224 62.540 62.300 0.027 0.000 0.966 146 V CB 0.406 32.216 31.823 -0.021 0.000 1.015 146 V HN 0.821 nan 8.190 nan 0.000 0.477 147 L N 2.175 123.441 121.223 0.071 0.000 2.357 147 L HA 0.395 4.735 4.340 -0.000 0.000 0.211 147 L C 0.389 177.301 176.870 0.071 0.000 1.075 147 L CA 0.582 55.472 54.840 0.082 0.000 0.830 147 L CB 0.254 42.356 42.059 0.071 0.000 0.996 147 L HN 0.522 nan 8.230 nan 0.000 0.467 148 D N -0.839 119.592 120.400 0.052 0.000 2.542 148 D HA 0.170 4.810 4.640 -0.000 0.000 0.252 148 D C -1.457 174.885 176.300 0.070 0.000 1.222 148 D CA -0.481 53.557 54.000 0.063 0.000 0.895 148 D CB 1.187 42.007 40.800 0.032 0.000 1.207 148 D HN -0.069 nan 8.370 nan 0.000 0.558 149 Y N 2.182 122.487 120.300 0.010 0.000 2.627 149 Y HA 0.414 4.964 4.550 0.000 0.000 0.347 149 Y C 1.315 177.220 175.900 0.008 0.000 1.099 149 Y CA -0.145 57.959 58.100 0.008 0.000 1.408 149 Y CB 0.786 39.249 38.460 0.004 0.000 1.247 149 Y HN 0.547 nan 8.280 nan 0.000 0.506 150 G N 2.738 111.579 108.800 0.068 0.000 3.502 150 G HA2 0.423 4.383 3.960 -0.000 0.000 0.267 150 G HA3 0.423 4.383 3.960 -0.000 0.000 0.267 150 G C 0.369 175.307 174.900 0.063 0.000 1.090 150 G CA 0.130 45.277 45.100 0.079 0.000 0.795 150 G HN 1.043 nan 8.290 nan 0.000 0.535 151 G N 0.370 109.203 108.800 0.056 0.000 2.721 151 G HA2 0.133 4.093 3.960 -0.000 0.000 0.686 151 G HA3 0.133 4.093 3.960 -0.000 0.000 0.686 151 G C 0.042 174.906 174.900 -0.060 0.000 1.236 151 G CA 0.064 45.197 45.100 0.054 0.000 0.786 151 G HN 1.286 nan 8.290 nan 0.000 0.616 152 N N -0.933 117.742 118.700 -0.042 0.000 2.738 152 N HA -0.183 4.557 4.740 -0.000 0.000 0.249 152 N C 1.443 176.894 175.510 -0.098 0.000 1.047 152 N CA 1.746 54.765 53.050 -0.051 0.000 0.707 152 N CB -0.984 37.477 38.487 -0.043 0.000 0.937 152 N HN 1.427 nan 8.380 nan 0.000 0.545 153 V N -0.052 119.735 119.914 -0.212 0.000 2.407 153 V HA -0.239 3.881 4.120 -0.000 0.000 0.248 153 V C 2.342 178.366 176.094 -0.115 0.000 1.055 153 V CA 1.846 63.985 62.300 -0.269 0.000 1.049 153 V CB -0.475 31.042 31.823 -0.510 0.000 0.662 153 V HN 0.575 nan 8.190 nan 0.000 0.455 154 L N 0.561 121.746 121.223 -0.062 0.000 2.013 154 L HA -0.224 4.116 4.340 -0.000 0.000 0.212 154 L C 2.051 178.930 176.870 0.016 0.000 1.073 154 L CA 2.285 57.116 54.840 -0.015 0.000 0.753 154 L CB -0.906 41.153 42.059 -0.001 0.000 0.890 154 L HN 0.327 nan 8.230 nan 0.000 0.432 155 D N -0.322 120.105 120.400 0.046 0.000 2.144 155 D HA -0.100 4.540 4.640 -0.000 0.000 0.200 155 D C 2.196 178.539 176.300 0.072 0.000 0.978 155 D CA 1.429 55.492 54.000 0.105 0.000 0.833 155 D CB -0.250 40.686 40.800 0.227 0.000 0.961 155 D HN 0.513 nan 8.370 nan 0.000 0.470 156 A N 0.065 122.907 122.820 0.037 0.000 1.969 156 A HA -0.140 4.180 4.320 -0.000 0.000 0.218 156 A C 2.443 180.025 177.584 -0.004 0.000 1.169 156 A CA 0.943 52.984 52.037 0.006 0.000 0.635 156 A CB -0.824 18.160 19.000 -0.026 0.000 0.810 156 A HN 0.323 nan 8.150 nan 0.000 0.445 157 C N -1.262 118.035 119.300 -0.005 0.000 2.453 157 C HA -0.076 4.384 4.460 -0.000 0.000 0.277 157 C C 3.044 178.048 174.990 0.023 0.000 1.262 157 C CA 1.580 60.602 59.018 0.006 0.000 1.718 157 C CB -1.397 26.343 27.740 -0.000 0.000 2.031 157 C HN 0.634 nan 8.230 nan 0.000 0.480 158 T N 1.678 116.249 114.554 0.029 0.000 2.665 158 T HA -0.175 4.175 4.350 -0.000 0.000 0.268 158 T C 1.659 176.383 174.700 0.039 0.000 1.035 158 T CA 1.505 63.629 62.100 0.040 0.000 1.151 158 T CB -0.368 68.529 68.868 0.048 0.000 0.862 158 T HN 0.456 nan 8.240 nan 0.000 0.438 159 L N 0.672 121.908 121.223 0.023 0.000 1.994 159 L HA -0.105 4.235 4.340 -0.000 0.000 0.208 159 L C 3.086 179.962 176.870 0.010 0.000 1.071 159 L CA 1.410 56.252 54.840 0.004 0.000 0.745 159 L CB -0.775 41.268 42.059 -0.028 0.000 0.892 159 L HN 0.228 nan 8.230 nan 0.000 0.431 160 A N -0.554 122.271 122.820 0.007 0.000 1.917 160 A HA -0.233 4.087 4.320 -0.000 0.000 0.219 160 A C 2.498 180.109 177.584 0.044 0.000 1.182 160 A CA 2.314 54.361 52.037 0.017 0.000 0.633 160 A CB -0.726 18.284 19.000 0.017 0.000 0.819 160 A HN 0.412 nan 8.150 nan 0.000 0.448 161 S N -0.535 115.196 115.700 0.051 0.000 2.344 161 S HA -0.147 4.322 4.470 -0.000 0.000 0.217 161 S C 1.940 176.587 174.600 0.079 0.000 1.033 161 S CA 1.450 59.688 58.200 0.063 0.000 1.017 161 S CB -0.733 62.502 63.200 0.059 0.000 0.941 161 S HN 0.341 nan 8.310 nan 0.000 0.430 162 V N 2.270 122.241 119.914 0.095 0.000 2.278 162 V HA -0.312 3.808 4.120 -0.000 0.000 0.251 162 V C 2.650 178.872 176.094 0.214 0.000 1.062 162 V CA 2.007 64.404 62.300 0.161 0.000 1.038 162 V CB -1.281 30.634 31.823 0.153 0.000 0.646 162 V HN 0.570 nan 8.190 nan 0.000 0.447 163 A N -0.354 122.542 122.820 0.126 0.000 1.902 163 A HA -0.125 4.195 4.320 -0.000 0.000 0.217 163 A C 2.420 180.076 177.584 0.121 0.000 1.181 163 A CA 2.200 54.304 52.037 0.113 0.000 0.623 163 A CB -0.834 18.191 19.000 0.041 0.000 0.818 163 A HN 0.627 nan 8.150 nan 0.000 0.443 164 A N -0.364 122.509 122.820 0.087 0.000 1.933 164 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 164 A C 2.162 179.775 177.584 0.048 0.000 1.175 164 A CA 1.503 53.581 52.037 0.068 0.000 0.628 164 A CB -0.567 18.471 19.000 0.063 0.000 0.814 164 A HN 0.481 nan 8.150 nan 0.000 0.444 165 L N -2.558 118.692 121.223 0.045 0.000 2.093 165 L HA -0.163 4.177 4.340 -0.000 0.000 0.208 165 L C 2.433 179.251 176.870 -0.088 0.000 1.085 165 L CA 1.247 56.064 54.840 -0.038 0.000 0.755 165 L CB -0.530 41.489 42.059 -0.066 0.000 0.904 165 L HN 0.452 nan 8.230 nan 0.000 0.435 166 Y N -0.531 119.755 120.300 -0.023 0.000 2.509 166 Y HA -0.151 4.399 4.550 -0.000 0.000 0.293 166 Y C 2.430 178.312 175.900 -0.030 0.000 1.133 166 Y CA 1.157 59.242 58.100 -0.025 0.000 1.283 166 Y CB -0.153 38.303 38.460 -0.006 0.000 1.001 166 Y HN 0.266 nan 8.280 nan 0.000 0.555 167 N N -0.514 118.247 118.700 0.101 0.000 2.373 167 N HA -0.043 4.697 4.740 -0.000 0.000 0.181 167 N C -0.206 175.293 175.510 -0.017 0.000 1.082 167 N CA 0.187 53.266 53.050 0.049 0.000 0.885 167 N CB 0.242 38.763 38.487 0.056 0.000 0.977 167 N HN 0.071 nan 8.380 nan 0.000 0.462 168 T N 1.621 116.139 114.554 -0.060 0.000 2.888 168 T HA 0.091 4.441 4.350 -0.000 0.000 0.301 168 T C -0.079 174.504 174.700 -0.195 0.000 1.001 168 T CA 0.393 62.418 62.100 -0.124 0.000 1.147 168 T CB 1.084 69.861 68.868 -0.152 0.000 0.931 168 T HN 0.009 nan 8.240 nan 0.000 0.541 169 K N 2.523 122.764 120.400 -0.266 0.000 2.235 169 K HA 0.530 4.850 4.320 -0.000 0.000 0.266 169 K C -0.703 175.472 176.600 -0.710 0.000 0.980 169 K CA -0.497 55.541 56.287 -0.415 0.000 0.849 169 K CB 1.325 33.589 32.500 -0.393 0.000 1.098 169 K HN 0.335 nan 8.250 nan 0.000 0.445 170 V N 4.124 123.659 119.914 -0.632 0.000 2.539 170 V HA 0.394 4.514 4.120 -0.000 0.000 0.292 170 V C -0.416 175.325 176.094 -0.589 0.000 1.045 170 V CA -0.797 61.092 62.300 -0.685 0.000 0.945 170 V CB 0.558 32.068 31.823 -0.522 0.000 0.993 170 V HN 0.581 nan 8.190 nan 0.000 0.464 171 Y N 0.885 121.140 120.300 -0.075 0.000 2.568 171 Y HA 0.627 5.177 4.550 -0.000 0.000 0.327 171 Y C 0.814 176.817 175.900 0.173 0.000 1.163 171 Y CA -0.904 57.237 58.100 0.069 0.000 1.219 171 Y CB 0.855 39.371 38.460 0.094 0.000 1.308 171 Y HN 0.615 nan 8.280 nan 0.000 0.503 172 K N 0.425 121.016 120.400 0.318 0.000 2.412 172 K HA 0.449 4.769 4.320 -0.000 0.000 0.281 172 K C -0.781 175.947 176.600 0.213 0.000 1.027 172 K CA -0.404 56.011 56.287 0.214 0.000 0.989 172 K CB -0.310 32.275 32.500 0.141 0.000 0.935 172 K HN 0.519 nan 8.250 nan 0.000 0.475 173 V N 2.287 122.298 119.914 0.162 0.000 2.304 173 V HA 0.414 4.534 4.120 -0.000 0.000 0.262 173 V C 0.849 176.964 176.094 0.036 0.000 1.061 173 V CA -0.406 61.944 62.300 0.083 0.000 0.872 173 V CB 0.214 32.047 31.823 0.016 0.000 1.077 173 V HN 0.942 nan 8.190 nan 0.000 0.480 174 E N 3.337 123.556 120.200 0.032 0.000 1.858 174 E HA 0.510 4.860 4.350 -0.000 0.000 0.267 174 E C 0.409 177.006 176.600 -0.005 0.000 1.215 174 E CA 0.395 56.805 56.400 0.016 0.000 0.952 174 E CB 0.251 29.963 29.700 0.019 0.000 1.058 174 E HN 0.951 nan 8.360 nan 0.000 0.407 181 S N 0.232 115.909 115.700 -0.039 0.000 2.540 181 S HA 0.815 5.285 4.470 -0.000 0.000 0.275 181 S C -0.658 173.943 174.600 0.002 0.000 1.123 181 S CA -0.162 58.027 58.200 -0.018 0.000 0.907 181 S CB 1.605 64.800 63.200 -0.010 0.000 1.081 181 S HN 1.545 nan 8.310 nan 0.000 0.476 182 V N 3.182 123.114 119.914 0.029 0.000 2.509 182 V HA 0.471 4.591 4.120 -0.000 0.000 0.284 182 V C 0.377 176.500 176.094 0.049 0.000 1.047 182 V CA -1.033 61.320 62.300 0.088 0.000 0.952 182 V CB 1.422 33.347 31.823 0.170 0.000 0.988 182 V HN 0.896 nan 8.190 nan 0.000 0.469 183 N N 3.773 122.512 118.700 0.065 0.000 2.609 183 N HA 0.221 4.961 4.740 -0.000 0.000 0.234 183 N C 0.478 175.958 175.510 -0.051 0.000 1.001 183 N CA -0.442 52.615 53.050 0.012 0.000 0.926 183 N CB 0.829 39.336 38.487 0.034 0.000 1.130 183 N HN 0.628 nan 8.380 nan 0.000 0.510 184 K N 1.655 121.932 120.400 -0.204 0.000 2.551 184 K HA -0.016 4.304 4.320 -0.000 0.000 0.192 184 K C 0.293 176.587 176.600 -0.509 0.000 1.027 184 K CA 0.329 56.249 56.287 -0.611 0.000 1.059 184 K CB 0.099 32.246 32.500 -0.587 0.000 0.831 184 K HN 0.573 nan 8.250 nan 0.000 0.508 185 N N -0.846 117.755 118.700 -0.165 0.000 2.177 185 N HA -0.007 4.733 4.740 -0.000 0.000 0.218 185 N C -0.303 175.245 175.510 0.063 0.000 1.182 185 N CA -0.038 52.988 53.050 -0.041 0.000 0.882 185 N CB 0.295 38.760 38.487 -0.036 0.000 1.052 185 N HN 0.023 nan 8.380 nan 0.000 0.519 186 E N 0.453 120.722 120.200 0.115 0.000 2.129 186 E HA 0.565 4.915 4.350 -0.000 0.000 0.268 186 E C -1.045 175.707 176.600 0.254 0.000 0.900 186 E CA -0.914 55.574 56.400 0.146 0.000 0.755 186 E CB 1.353 31.114 29.700 0.102 0.000 1.117 186 E HN 0.156 nan 8.360 nan 0.000 0.410 187 V N 4.138 124.159 119.914 0.178 0.000 2.385 187 V HA 0.113 4.233 4.120 -0.000 0.000 0.269 187 V C 1.377 177.484 176.094 0.022 0.000 1.043 187 V CA -0.318 62.032 62.300 0.083 0.000 0.906 187 V CB 0.958 32.790 31.823 0.015 0.000 0.995 187 V HN 0.787 nan 8.190 nan 0.000 0.467 188 V N 4.390 124.303 119.914 -0.001 0.000 2.346 188 V HA 0.296 4.416 4.120 -0.000 0.000 0.244 188 V C 1.252 177.323 176.094 -0.038 0.000 1.037 188 V CA 2.015 64.317 62.300 0.003 0.000 1.029 188 V CB -0.130 31.717 31.823 0.041 0.000 0.663 188 V HN 1.010 nan 8.190 nan 0.000 0.454 189 G N -1.259 107.483 108.800 -0.097 0.000 2.435 189 G HA2 0.359 4.319 3.960 -0.000 0.000 0.296 189 G HA3 0.359 4.319 3.960 -0.000 0.000 0.296 189 G C -1.344 173.454 174.900 -0.169 0.000 1.240 189 G CA -0.648 44.389 45.100 -0.105 0.000 0.872 189 G HN 0.078 nan 8.290 nan 0.000 0.480 190 K N -0.993 119.316 120.400 -0.153 0.000 2.502 190 K HA 0.681 5.001 4.320 -0.000 0.000 0.256 190 K C -0.868 175.599 176.600 -0.222 0.000 1.053 190 K CA -0.878 55.294 56.287 -0.191 0.000 1.002 190 K CB 0.886 33.300 32.500 -0.145 0.000 1.384 190 K HN 0.163 nan 8.250 nan 0.000 0.537 191 L N 2.547 123.620 121.223 -0.249 0.000 2.395 191 L HA 0.202 4.542 4.340 -0.000 0.000 0.269 191 L C -2.022 174.709 176.870 -0.231 0.000 1.133 191 L CA -1.946 52.739 54.840 -0.258 0.000 0.812 191 L CB -0.075 41.818 42.059 -0.277 0.000 1.125 191 L HN 0.415 nan 8.230 nan 0.000 0.452 192 P HA 0.110 nan 4.420 nan 0.000 0.259 192 P C -0.919 176.256 177.300 -0.208 0.000 1.635 192 P CA 0.140 63.143 63.100 -0.162 0.000 1.199 192 P CB -0.199 31.433 31.700 -0.113 0.000 1.850 193 L N 3.387 124.451 121.223 -0.265 0.000 2.287 193 L HA 0.311 4.651 4.340 -0.000 0.000 0.287 193 L C 1.558 178.278 176.870 -0.250 0.000 1.022 193 L CA -0.636 54.005 54.840 -0.331 0.000 0.814 193 L CB 1.201 42.873 42.059 -0.645 0.000 1.217 193 L HN 0.071 nan 8.230 nan 0.000 0.420 194 N N 2.256 120.747 118.700 -0.349 0.000 2.171 194 N HA -0.043 4.697 4.740 -0.000 0.000 0.184 194 N C -0.698 174.620 175.510 -0.321 0.000 1.021 194 N CA 1.201 53.969 53.050 -0.470 0.000 0.854 194 N CB 0.234 38.202 38.487 -0.865 0.000 0.994 194 N HN 0.534 nan 8.380 nan 0.000 0.426 195 Y N -2.714 117.664 120.300 0.130 0.000 2.662 195 Y HA 0.499 5.049 4.550 -0.000 0.000 0.334 195 Y C -2.978 173.068 175.900 0.243 0.000 1.185 195 Y CA -2.708 55.502 58.100 0.184 0.000 1.074 195 Y CB -0.003 38.516 38.460 0.098 0.000 1.330 195 Y HN -0.192 nan 8.280 nan 0.000 0.458 196 P HA 0.396 nan 4.420 nan 0.000 0.274 196 P C -0.927 176.522 177.300 0.249 0.000 1.246 196 P CA -0.228 63.054 63.100 0.302 0.000 0.795 196 P CB 2.004 33.737 31.700 0.056 0.000 1.006 197 V N 0.927 120.951 119.914 0.184 0.000 2.709 197 V HA 0.348 4.468 4.120 -0.000 0.000 0.308 197 V C 0.199 176.353 176.094 0.099 0.000 1.062 197 V CA -0.776 61.608 62.300 0.140 0.000 0.901 197 V CB 2.167 34.081 31.823 0.151 0.000 1.003 197 V HN 0.494 nan 8.190 nan 0.000 0.425 198 V N 1.356 121.331 119.914 0.101 0.000 2.715 198 V HA 0.827 4.947 4.120 -0.000 0.000 0.310 198 V C -0.207 175.970 176.094 0.139 0.000 1.054 198 V CA -0.329 62.025 62.300 0.091 0.000 0.928 198 V CB 1.907 33.759 31.823 0.048 0.000 1.007 198 V HN 0.789 nan 8.190 nan 0.000 0.437 199 T N 5.206 119.833 114.554 0.122 0.000 2.792 199 T HA 0.734 5.084 4.350 -0.000 0.000 0.280 199 T C -0.643 174.190 174.700 0.221 0.000 0.990 199 T CA 0.023 62.212 62.100 0.149 0.000 0.960 199 T CB 1.083 70.005 68.868 0.090 0.000 0.939 199 T HN 0.587 nan 8.240 nan 0.000 0.439 200 I N 2.668 123.420 120.570 0.304 0.000 2.382 200 I HA 0.322 4.492 4.170 -0.000 0.000 0.286 200 I C 0.229 176.530 176.117 0.306 0.000 1.002 200 I CA -0.071 61.456 61.300 0.379 0.000 1.135 200 I CB 1.804 40.060 38.000 0.427 0.000 1.288 200 I HN 0.490 nan 8.210 nan 0.000 0.448 201 S N 4.978 120.801 115.700 0.205 0.000 2.457 201 S HA 0.609 5.079 4.470 -0.000 0.000 0.289 201 S C -0.321 174.331 174.600 0.086 0.000 1.163 201 S CA -0.580 57.689 58.200 0.114 0.000 1.078 201 S CB 1.239 64.468 63.200 0.048 0.000 0.987 201 S HN 0.287 nan 8.310 nan 0.000 0.482 202 V N 3.172 123.160 119.914 0.123 0.000 2.378 202 V HA 0.643 4.763 4.120 -0.000 0.000 0.288 202 V C 0.245 176.379 176.094 0.067 0.000 1.016 202 V CA -0.766 61.592 62.300 0.097 0.000 0.840 202 V CB 1.235 33.160 31.823 0.170 0.000 0.994 202 V HN 0.964 nan 8.190 nan 0.000 0.431 203 A N 4.353 127.192 122.820 0.033 0.000 2.310 203 A HA 0.755 5.075 4.320 -0.000 0.000 0.299 203 A C -0.071 177.548 177.584 0.059 0.000 1.147 203 A CA -0.582 51.482 52.037 0.045 0.000 0.818 203 A CB 0.797 19.825 19.000 0.047 0.000 1.096 203 A HN 0.790 nan 8.150 nan 0.000 0.495 204 K N 2.345 122.789 120.400 0.072 0.000 2.357 204 K HA 0.483 4.803 4.320 -0.000 0.000 0.251 204 K C -1.524 175.147 176.600 0.118 0.000 1.069 204 K CA -0.087 56.250 56.287 0.083 0.000 0.994 204 K CB 0.434 32.971 32.500 0.061 0.000 1.411 204 K HN 0.312 nan 8.250 nan 0.000 0.450 205 V N 4.882 124.913 119.914 0.194 0.000 2.370 205 V HA 0.239 4.359 4.120 -0.000 0.000 0.279 205 V C 0.620 176.894 176.094 0.301 0.000 1.029 205 V CA -0.164 62.297 62.300 0.268 0.000 0.870 205 V CB 0.719 32.819 31.823 0.463 0.000 0.984 205 V HN 1.069 nan 8.190 nan 0.000 0.451 206 D N 4.186 124.697 120.400 0.185 0.000 4.438 206 D HA -0.290 4.350 4.640 -0.000 0.000 0.158 206 D C 1.176 177.498 176.300 0.038 0.000 0.686 206 D CA 2.408 56.491 54.000 0.138 0.000 1.183 206 D CB -0.483 40.464 40.800 0.246 0.000 0.623 206 D HN 0.801 nan 8.370 nan 0.000 0.521 207 K N -0.300 120.044 120.400 -0.094 0.000 2.592 207 K HA 0.319 4.639 4.320 -0.000 0.000 0.203 207 K C -0.500 175.831 176.600 -0.449 0.000 1.070 207 K CA -0.468 55.644 56.287 -0.291 0.000 1.062 207 K CB 0.250 32.524 32.500 -0.376 0.000 0.814 207 K HN 0.340 nan 8.250 nan 0.000 0.502 208 Y N 0.836 121.180 120.300 0.074 0.000 2.468 208 Y HA 0.478 5.028 4.550 -0.000 0.000 0.342 208 Y C -0.269 175.616 175.900 -0.025 0.000 1.021 208 Y CA -1.322 56.788 58.100 0.017 0.000 1.079 208 Y CB 1.682 40.150 38.460 0.013 0.000 1.226 208 Y HN -0.129 nan 8.280 nan 0.000 0.460 209 L N 3.159 124.434 121.223 0.086 0.000 2.295 209 L HA 0.686 5.026 4.340 -0.000 0.000 0.285 209 L C -0.998 175.833 176.870 -0.066 0.000 1.035 209 L CA -0.913 53.939 54.840 0.020 0.000 0.806 209 L CB 1.343 43.418 42.059 0.026 0.000 1.214 209 L HN 0.348 nan 8.230 nan 0.000 0.426 210 V N 4.102 123.962 119.914 -0.090 0.000 2.483 210 V HA 0.311 4.431 4.120 -0.000 0.000 0.297 210 V C -0.015 176.011 176.094 -0.113 0.000 1.027 210 V CA -0.667 61.525 62.300 -0.180 0.000 0.855 210 V CB 2.340 33.991 31.823 -0.287 0.000 0.995 210 V HN 0.397 nan 8.190 nan 0.000 0.424 211 V N 4.177 124.013 119.914 -0.130 0.000 2.530 211 V HA 0.252 4.372 4.120 -0.000 0.000 0.282 211 V C 0.466 176.385 176.094 -0.291 0.000 1.048 211 V CA 0.151 62.361 62.300 -0.151 0.000 0.997 211 V CB 1.029 32.787 31.823 -0.108 0.000 0.987 211 V HN 1.161 nan 8.190 nan 0.000 0.477 212 D N 4.405 124.579 120.400 -0.376 0.000 3.278 212 D HA -0.123 4.517 4.640 -0.000 0.000 0.233 212 D C -2.321 173.840 176.300 -0.232 0.000 1.149 212 D CA -0.056 53.661 54.000 -0.470 0.000 0.957 212 D CB 0.042 40.196 40.800 -1.077 0.000 0.913 212 D HN 0.399 nan 8.370 nan 0.000 0.409 213 P HA 0.150 nan 4.420 nan 0.000 0.276 213 P C 0.081 177.372 177.300 -0.015 0.000 1.230 213 P CA -0.264 62.816 63.100 -0.034 0.000 0.776 213 P CB 0.846 32.553 31.700 0.011 0.000 0.888 214 D N 2.901 123.309 120.400 0.014 0.000 2.425 214 D HA -0.009 4.630 4.640 -0.000 0.000 0.274 214 D C 1.323 177.656 176.300 0.055 0.000 1.242 214 D CA -0.471 53.544 54.000 0.026 0.000 1.060 214 D CB -0.152 40.665 40.800 0.029 0.000 1.112 214 D HN 0.072 nan 8.370 nan 0.000 0.561 215 L N 0.130 121.392 121.223 0.065 0.000 2.017 215 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 215 L C 1.708 178.616 176.870 0.063 0.000 1.073 215 L CA 1.996 56.887 54.840 0.086 0.000 0.745 215 L CB -0.999 41.111 42.059 0.084 0.000 0.894 215 L HN 0.325 nan 8.230 nan 0.000 0.432 216 D N -0.525 119.903 120.400 0.047 0.000 2.097 216 D HA -0.184 4.456 4.640 -0.000 0.000 0.195 216 D C 2.165 178.491 176.300 0.044 0.000 0.989 216 D CA 1.363 55.383 54.000 0.033 0.000 0.827 216 D CB 0.017 40.828 40.800 0.018 0.000 0.966 216 D HN 0.457 nan 8.370 nan 0.000 0.456 217 E N 0.346 120.590 120.200 0.072 0.000 2.150 217 E HA -0.127 4.223 4.350 -0.000 0.000 0.193 217 E C 1.911 178.567 176.600 0.095 0.000 0.985 217 E CA 0.606 57.074 56.400 0.114 0.000 0.814 217 E CB 0.040 29.842 29.700 0.169 0.000 0.752 217 E HN 0.360 nan 8.360 nan 0.000 0.466 218 E N 0.071 120.317 120.200 0.077 0.000 2.150 218 E HA -0.118 4.232 4.350 -0.000 0.000 0.193 218 E C 1.916 178.551 176.600 0.057 0.000 0.985 218 E CA 1.175 57.618 56.400 0.072 0.000 0.814 218 E CB 0.126 29.879 29.700 0.088 0.000 0.752 218 E HN 0.201 nan 8.360 nan 0.000 0.466 219 S N 0.287 116.014 115.700 0.045 0.000 2.527 219 S HA -0.020 4.450 4.470 -0.000 0.000 0.222 219 S C 1.835 176.448 174.600 0.023 0.000 0.985 219 S CA 0.197 58.413 58.200 0.026 0.000 0.921 219 S CB -0.351 62.857 63.200 0.013 0.000 0.772 219 S HN 0.399 nan 8.310 nan 0.000 0.529 220 I N -1.032 119.557 120.570 0.032 0.000 4.057 220 I HA 0.393 4.563 4.170 -0.000 0.000 0.334 220 I C 0.746 176.896 176.117 0.054 0.000 1.308 220 I CA -0.800 60.517 61.300 0.029 0.000 1.125 220 I CB -0.088 37.915 38.000 0.005 0.000 1.034 220 I HN 0.227 nan 8.210 nan 0.000 0.401 221 M N 0.600 120.242 119.600 0.070 0.000 2.226 221 M HA 0.275 4.755 4.480 -0.000 0.000 0.324 221 M C -0.007 176.328 176.300 0.058 0.000 1.112 221 M CA 0.332 55.682 55.300 0.083 0.000 1.176 221 M CB 0.749 33.399 32.600 0.083 0.000 1.430 221 M HN -0.096 nan 8.290 nan 0.000 0.462 222 D N 1.642 122.077 120.400 0.059 0.000 2.106 222 D HA 0.261 4.901 4.640 -0.000 0.000 0.203 222 D C 0.325 176.645 176.300 0.033 0.000 0.977 222 D CA 1.535 55.559 54.000 0.041 0.000 0.844 222 D CB 0.120 40.943 40.800 0.039 0.000 1.002 222 D HN 0.737 nan 8.370 nan 0.000 0.461 223 A N -0.408 122.433 122.820 0.036 0.000 2.606 223 A HA 0.560 4.880 4.320 -0.000 0.000 0.293 223 A C -1.243 176.359 177.584 0.030 0.000 1.082 223 A CA -0.798 51.254 52.037 0.026 0.000 0.685 223 A CB 1.723 20.732 19.000 0.015 0.000 1.284 223 A HN 0.063 nan 8.150 nan 0.000 0.408 224 K N 0.483 120.894 120.400 0.019 0.000 2.328 224 K HA 0.868 5.188 4.320 -0.000 0.000 0.246 224 K C -1.384 175.206 176.600 -0.017 0.000 0.955 224 K CA -0.594 55.703 56.287 0.017 0.000 0.817 224 K CB 2.237 34.750 32.500 0.022 0.000 1.208 224 K HN 0.722 nan 8.250 nan 0.000 0.432 225 I N 1.220 121.776 120.570 -0.024 0.000 2.545 225 I HA 0.301 4.471 4.170 -0.000 0.000 0.292 225 I C -1.487 174.514 176.117 -0.194 0.000 1.040 225 I CA -0.481 60.732 61.300 -0.144 0.000 1.068 225 I CB 2.316 40.224 38.000 -0.154 0.000 1.251 225 I HN 0.809 nan 8.210 nan 0.000 0.424 226 S N 6.878 122.378 115.700 -0.333 0.000 2.478 226 S HA 0.606 5.076 4.470 -0.000 0.000 0.312 226 S C -0.962 173.396 174.600 -0.403 0.000 1.094 226 S CA -0.371 57.705 58.200 -0.208 0.000 1.081 226 S CB 0.954 64.099 63.200 -0.092 0.000 1.007 226 S HN 0.377 nan 8.310 nan 0.000 0.475 227 F N 1.365 121.310 119.950 -0.008 0.000 2.444 227 F HA 0.471 4.998 4.527 0.000 0.000 0.342 227 F C 0.745 176.422 175.800 -0.205 0.000 1.121 227 F CA -0.549 57.361 58.000 -0.149 0.000 0.997 227 F CB 1.697 40.618 39.000 -0.131 0.000 1.130 227 F HN 0.364 nan 8.300 nan 0.000 0.454 228 S N 2.836 118.438 115.700 -0.163 0.000 2.462 228 S HA 0.597 5.067 4.470 -0.000 0.000 0.294 228 S C -1.278 173.138 174.600 -0.307 0.000 1.144 228 S CA -0.519 57.611 58.200 -0.116 0.000 1.088 228 S CB 0.535 63.701 63.200 -0.056 0.000 1.009 228 S HN 0.426 nan 8.310 nan 0.000 0.484 229 Y N 0.747 121.082 120.300 0.057 0.000 2.462 229 Y HA 0.417 4.967 4.550 -0.000 0.000 0.346 229 Y C 0.958 176.836 175.900 -0.036 0.000 0.976 229 Y CA -0.971 57.135 58.100 0.011 0.000 1.044 229 Y CB 1.625 40.084 38.460 -0.001 0.000 1.230 229 Y HN 0.634 nan 8.280 nan 0.000 0.455 230 T N -1.092 113.500 114.554 0.063 0.000 2.874 230 T HA 0.257 4.607 4.350 -0.000 0.000 0.281 230 T C -2.196 172.428 174.700 -0.128 0.000 0.994 230 T CA -2.110 59.896 62.100 -0.157 0.000 1.015 230 T CB 1.541 70.147 68.868 -0.437 0.000 1.028 230 T HN 0.306 nan 8.240 nan 0.000 0.523 231 P HA -0.082 nan 4.420 nan 0.000 0.218 231 P C 1.092 178.327 177.300 -0.109 0.000 1.148 231 P CA 0.926 63.955 63.100 -0.118 0.000 0.822 231 P CB -0.070 31.576 31.700 -0.090 0.000 0.784 232 D N -0.750 119.564 120.400 -0.143 0.000 2.350 232 D HA -0.080 4.560 4.640 -0.000 0.000 0.216 232 D C 0.312 176.580 176.300 -0.054 0.000 0.968 232 D CA 0.489 54.435 54.000 -0.089 0.000 0.894 232 D CB -0.235 40.511 40.800 -0.090 0.000 0.909 232 D HN -0.006 nan 8.370 nan 0.000 0.520 233 L N -0.288 120.917 121.223 -0.031 0.000 3.610 233 L HA -0.160 4.180 4.340 -0.000 0.000 0.425 233 L C -0.050 176.903 176.870 0.139 0.000 1.254 233 L CA 0.269 55.133 54.840 0.040 0.000 0.874 233 L CB -2.239 39.778 42.059 -0.070 0.000 1.932 233 L HN 0.108 nan 8.230 nan 0.000 0.790 234 K N 0.389 120.854 120.400 0.109 0.000 2.201 234 K HA 0.603 4.923 4.320 -0.000 0.000 0.278 234 K C 0.425 177.076 176.600 0.085 0.000 1.027 234 K CA -0.738 55.598 56.287 0.081 0.000 0.909 234 K CB 0.728 33.235 32.500 0.012 0.000 1.062 234 K HN 0.240 nan 8.250 nan 0.000 0.465 235 I N 4.324 124.909 120.570 0.025 0.000 2.533 235 I HA -0.057 4.113 4.170 -0.000 0.000 0.284 235 I C 0.707 176.774 176.117 -0.082 0.000 1.109 235 I CA -0.039 61.176 61.300 -0.142 0.000 1.412 235 I CB 1.009 38.963 38.000 -0.076 0.000 1.396 235 I HN 0.462 nan 8.210 nan 0.000 0.543 236 V N 5.019 124.864 119.914 -0.115 0.000 3.451 236 V HA 0.421 4.541 4.120 -0.000 0.000 0.288 236 V C 0.477 176.543 176.094 -0.047 0.000 1.502 236 V CA 0.362 62.634 62.300 -0.047 0.000 1.026 236 V CB 0.864 32.679 31.823 -0.013 0.000 0.840 236 V HN 0.954 nan 8.190 nan 0.000 0.437 237 G N 0.444 109.194 108.800 -0.084 0.000 2.658 237 G HA2 0.540 4.500 3.960 -0.000 0.000 0.301 237 G HA3 0.540 4.500 3.960 -0.000 0.000 0.301 237 G C -1.582 173.239 174.900 -0.132 0.000 1.481 237 G CA -0.450 44.601 45.100 -0.081 0.000 0.931 237 G HN 0.027 nan 8.290 nan 0.000 0.573 238 I N 0.681 121.161 120.570 -0.150 0.000 2.498 238 I HA 0.541 4.711 4.170 -0.000 0.000 0.290 238 I C -0.582 175.400 176.117 -0.224 0.000 1.032 238 I CA -0.904 60.229 61.300 -0.279 0.000 1.073 238 I CB 2.595 40.418 38.000 -0.295 0.000 1.251 238 I HN 0.423 nan 8.210 nan 0.000 0.426 239 Q N 5.879 125.521 119.800 -0.263 0.000 2.337 239 Q HA 0.287 4.627 4.340 -0.000 0.000 0.260 239 Q C -0.987 174.908 176.000 -0.176 0.000 0.982 239 Q CA -0.595 55.106 55.803 -0.170 0.000 0.734 239 Q CB 1.511 30.182 28.738 -0.111 0.000 1.272 239 Q HN 0.460 nan 8.270 nan 0.000 0.461 240 K N 1.893 122.207 120.400 -0.143 0.000 2.326 240 K HA 0.495 4.815 4.320 -0.000 0.000 0.275 240 K C -1.029 175.533 176.600 -0.062 0.000 1.018 240 K CA 0.091 56.317 56.287 -0.102 0.000 0.962 240 K CB 0.809 33.265 32.500 -0.073 0.000 0.953 240 K HN 0.599 nan 8.250 nan 0.000 0.475 241 S N 1.919 117.594 115.700 -0.042 0.000 2.543 241 S HA 0.694 5.164 4.470 -0.000 0.000 0.271 241 S C -1.104 173.494 174.600 -0.004 0.000 1.148 241 S CA 0.286 58.474 58.200 -0.020 0.000 0.914 241 S CB 1.345 64.535 63.200 -0.018 0.000 1.096 241 S HN 1.102 nan 8.310 nan 0.000 0.471 242 G N 3.233 112.035 108.800 0.003 0.000 2.406 242 G HA2 0.020 3.980 3.960 -0.000 0.000 0.680 242 G HA3 0.020 3.980 3.960 -0.000 0.000 0.680 242 G C -0.393 174.511 174.900 0.007 0.000 1.338 242 G CA -0.380 44.726 45.100 0.010 0.000 0.941 242 G HN 0.741 nan 8.290 nan 0.000 0.633 243 K N -0.104 120.301 120.400 0.009 0.000 2.525 243 K HA 0.282 4.602 4.320 -0.000 0.000 0.192 243 K C 1.451 178.055 176.600 0.007 0.000 1.029 243 K CA 0.781 57.071 56.287 0.006 0.000 1.029 243 K CB 0.463 32.966 32.500 0.005 0.000 0.814 243 K HN 0.792 nan 8.250 nan 0.000 0.503 244 G N 0.350 109.155 108.800 0.009 0.000 3.175 244 G HA2 0.414 4.374 3.960 -0.000 0.000 0.255 244 G HA3 0.414 4.374 3.960 -0.000 0.000 0.255 244 G C -0.854 174.051 174.900 0.009 0.000 1.352 244 G CA -0.607 44.499 45.100 0.010 0.000 1.037 244 G HN 0.134 nan 8.290 nan 0.000 0.556 245 S N -1.687 114.019 115.700 0.010 0.000 2.677 245 S HA 0.831 5.301 4.470 -0.000 0.000 0.304 245 S C -0.551 174.057 174.600 0.013 0.000 1.108 245 S CA -0.713 57.492 58.200 0.009 0.000 0.944 245 S CB 2.057 65.261 63.200 0.006 0.000 1.127 245 S HN 0.657 nan 8.310 nan 0.000 0.511 246 M N 2.080 121.688 119.600 0.014 0.000 2.446 246 M HA 0.448 4.928 4.480 -0.000 0.000 0.294 246 M C -0.283 176.028 176.300 0.018 0.000 1.158 246 M CA -0.444 54.867 55.300 0.020 0.000 0.899 246 M CB 2.443 35.059 32.600 0.027 0.000 1.687 246 M HN 1.075 nan 8.290 nan 0.000 0.455 247 S N 2.563 118.273 115.700 0.016 0.000 2.634 247 S HA 0.366 4.836 4.470 -0.000 0.000 0.261 247 S C 0.860 175.472 174.600 0.021 0.000 1.271 247 S CA -0.620 57.588 58.200 0.013 0.000 0.985 247 S CB 0.712 63.915 63.200 0.005 0.000 0.968 247 S HN 0.804 nan 8.310 nan 0.000 0.568 248 L N 0.573 121.807 121.223 0.018 0.000 2.005 248 L HA -0.088 4.252 4.340 -0.000 0.000 0.207 248 L C 2.854 179.740 176.870 0.026 0.000 1.072 248 L CA 1.434 56.288 54.840 0.023 0.000 0.744 248 L CB -0.517 41.552 42.059 0.017 0.000 0.895 248 L HN 0.748 nan 8.230 nan 0.000 0.433 249 Q N -0.453 119.357 119.800 0.017 0.000 2.482 249 Q HA -0.125 4.215 4.340 -0.000 0.000 0.209 249 Q C 1.010 177.020 176.000 0.017 0.000 0.961 249 Q CA 0.381 56.193 55.803 0.014 0.000 0.945 249 Q CB 0.119 28.859 28.738 0.004 0.000 1.012 249 Q HN 0.501 nan 8.270 nan 0.000 0.515 250 D N 0.657 121.073 120.400 0.026 0.000 2.149 250 D HA -0.030 4.610 4.640 -0.000 0.000 0.206 250 D C 1.827 178.167 176.300 0.068 0.000 0.967 250 D CA 0.700 54.721 54.000 0.036 0.000 0.848 250 D CB 0.083 40.904 40.800 0.034 0.000 0.998 250 D HN 0.206 nan 8.370 nan 0.000 0.474 251 I N 1.226 121.848 120.570 0.085 0.000 2.226 251 I HA -0.229 3.941 4.170 -0.000 0.000 0.245 251 I C 2.207 178.405 176.117 0.136 0.000 1.100 251 I CA 0.974 62.365 61.300 0.151 0.000 1.374 251 I CB -0.117 37.964 38.000 0.136 0.000 1.057 251 I HN -0.036 nan 8.210 nan 0.000 0.413 252 D N 0.875 121.317 120.400 0.070 0.000 2.087 252 D HA -0.234 4.406 4.640 -0.000 0.000 0.192 252 D C 2.157 178.455 176.300 -0.004 0.000 0.993 252 D CA 1.741 55.758 54.000 0.029 0.000 0.828 252 D CB -0.103 40.708 40.800 0.019 0.000 0.968 252 D HN 0.354 nan 8.370 nan 0.000 0.448 253 Q N -0.046 119.756 119.800 0.004 0.000 2.061 253 Q HA -0.160 4.180 4.340 -0.000 0.000 0.204 253 Q C 2.289 178.277 176.000 -0.020 0.000 0.984 253 Q CA 1.600 57.397 55.803 -0.010 0.000 0.846 253 Q CB -0.216 28.523 28.738 0.001 0.000 0.902 253 Q HN 0.331 nan 8.270 nan 0.000 0.421 254 A N 1.498 124.331 122.820 0.023 0.000 1.892 254 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 254 A C 1.939 179.453 177.584 -0.117 0.000 1.188 254 A CA 2.083 54.154 52.037 0.057 0.000 0.631 254 A CB -0.698 18.438 19.000 0.227 0.000 0.822 254 A HN 0.514 nan 8.150 nan 0.000 0.447 255 E N 0.456 120.459 120.200 -0.329 0.000 2.106 255 E HA -0.186 4.164 4.350 -0.000 0.000 0.192 255 E C 1.574 177.961 176.600 -0.354 0.000 0.984 255 E CA 1.714 57.642 56.400 -0.786 0.000 0.806 255 E CB -0.437 28.791 29.700 -0.786 0.000 0.750 255 E HN 0.535 nan 8.360 nan 0.000 0.458 256 N N 0.214 118.799 118.700 -0.190 0.000 2.069 256 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 256 N C 1.764 177.202 175.510 -0.119 0.000 1.031 256 N CA 2.255 55.229 53.050 -0.127 0.000 0.852 256 N CB -0.930 37.510 38.487 -0.079 0.000 1.018 256 N HN 0.365 nan 8.380 nan 0.000 0.423 257 T N 1.091 115.590 114.554 -0.092 0.000 2.708 257 T HA -0.063 4.287 4.350 -0.000 0.000 0.266 257 T C 2.048 176.715 174.700 -0.055 0.000 1.037 257 T CA 1.528 63.593 62.100 -0.058 0.000 1.146 257 T CB -0.571 68.282 68.868 -0.026 0.000 0.865 257 T HN 0.334 nan 8.240 nan 0.000 0.435 258 A N 1.681 124.466 122.820 -0.059 0.000 1.917 258 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 258 A C 2.346 179.877 177.584 -0.089 0.000 1.182 258 A CA 2.086 54.142 52.037 0.031 0.000 0.633 258 A CB -0.650 18.383 19.000 0.056 0.000 0.819 258 A HN 0.452 nan 8.150 nan 0.000 0.448 259 R N 0.024 120.357 120.500 -0.279 0.000 2.073 259 R HA -0.098 4.242 4.340 -0.000 0.000 0.229 259 R C 2.447 178.507 176.300 -0.400 0.000 1.120 259 R CA 1.766 57.483 56.100 -0.638 0.000 0.967 259 R CB -0.283 29.733 30.300 -0.474 0.000 0.862 259 R HN 0.638 nan 8.270 nan 0.000 0.436 260 S N -1.020 114.547 115.700 -0.221 0.000 2.447 260 S HA -0.065 4.405 4.470 -0.000 0.000 0.233 260 S C 1.631 176.164 174.600 -0.113 0.000 1.006 260 S CA 1.364 59.474 58.200 -0.150 0.000 0.957 260 S CB -0.091 63.049 63.200 -0.100 0.000 0.773 260 S HN 0.316 nan 8.310 nan 0.000 0.507 261 T N 2.489 116.991 114.554 -0.087 0.000 2.851 261 T HA 0.215 4.565 4.350 -0.000 0.000 0.262 261 T C 2.267 176.926 174.700 -0.069 0.000 1.043 261 T CA 1.054 63.146 62.100 -0.014 0.000 1.140 261 T CB -0.760 68.172 68.868 0.107 0.000 0.872 261 T HN 0.601 nan 8.240 nan 0.000 0.446 262 A N 1.532 124.263 122.820 -0.148 0.000 1.948 262 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 262 A C 2.557 180.041 177.584 -0.167 0.000 1.177 262 A CA 1.732 53.659 52.037 -0.183 0.000 0.636 262 A CB -1.193 17.556 19.000 -0.418 0.000 0.815 262 A HN 0.379 nan 8.150 nan 0.000 0.449 263 V N 0.001 119.809 119.914 -0.177 0.000 2.287 263 V HA -0.307 3.813 4.120 -0.000 0.000 0.248 263 V C 2.398 178.432 176.094 -0.100 0.000 1.053 263 V CA 2.399 64.621 62.300 -0.130 0.000 1.027 263 V CB -0.808 30.943 31.823 -0.121 0.000 0.646 263 V HN 0.533 nan 8.190 nan 0.000 0.447 264 K N -0.466 119.879 120.400 -0.091 0.000 2.097 264 K HA -0.104 4.216 4.320 -0.000 0.000 0.205 264 K C 2.123 178.665 176.600 -0.098 0.000 1.050 264 K CA 1.217 57.459 56.287 -0.075 0.000 0.938 264 K CB -0.302 32.170 32.500 -0.048 0.000 0.718 264 K HN 0.277 nan 8.250 nan 0.000 0.442 265 L N 1.254 122.391 121.223 -0.144 0.000 2.109 265 L HA -0.076 4.264 4.340 -0.000 0.000 0.207 265 L C 1.909 178.697 176.870 -0.137 0.000 1.086 265 L CA 1.269 55.982 54.840 -0.210 0.000 0.760 265 L CB -0.200 41.634 42.059 -0.374 0.000 0.910 265 L HN 0.094 nan 8.230 nan 0.000 0.437 266 L N -0.348 120.811 121.223 -0.107 0.000 2.046 266 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 266 L C 2.950 179.778 176.870 -0.070 0.000 1.077 266 L CA 1.708 56.502 54.840 -0.077 0.000 0.747 266 L CB -0.964 41.055 42.059 -0.067 0.000 0.896 266 L HN 0.428 nan 8.230 nan 0.000 0.432 267 E N -0.061 120.097 120.200 -0.071 0.000 2.118 267 E HA -0.305 4.045 4.350 -0.000 0.000 0.195 267 E C 1.999 178.561 176.600 -0.063 0.000 0.992 267 E CA 1.677 58.039 56.400 -0.064 0.000 0.804 267 E CB -0.584 29.080 29.700 -0.061 0.000 0.741 267 E HN 0.648 nan 8.360 nan 0.000 0.458 268 E N -0.913 119.254 120.200 -0.056 0.000 2.076 268 E HA -0.051 4.299 4.350 -0.000 0.000 0.190 268 E C 2.212 178.838 176.600 0.044 0.000 0.979 268 E CA 0.838 57.220 56.400 -0.029 0.000 0.807 268 E CB -0.058 29.636 29.700 -0.010 0.000 0.761 268 E HN 0.411 nan 8.360 nan 0.000 0.454 269 L N 1.780 123.015 121.223 0.019 0.000 2.042 269 L HA -0.204 4.136 4.340 -0.000 0.000 0.210 269 L C 1.936 178.800 176.870 -0.009 0.000 1.076 269 L CA 1.912 56.769 54.840 0.028 0.000 0.749 269 L CB -0.245 41.788 42.059 -0.042 0.000 0.893 269 L HN -0.066 nan 8.230 nan 0.000 0.432 270 K N -0.548 119.814 120.400 -0.064 0.000 2.097 270 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 270 K C 2.134 178.682 176.600 -0.087 0.000 1.049 270 K CA 1.627 57.853 56.287 -0.102 0.000 0.933 270 K CB -0.135 32.308 32.500 -0.096 0.000 0.717 270 K HN 0.335 nan 8.250 nan 0.000 0.442 271 K N -0.160 120.182 120.400 -0.095 0.000 2.063 271 K HA -0.189 4.131 4.320 -0.000 0.000 0.208 271 K C 1.996 178.500 176.600 -0.160 0.000 1.048 271 K CA 1.709 57.909 56.287 -0.145 0.000 0.928 271 K CB -0.214 32.163 32.500 -0.205 0.000 0.713 271 K HN 0.306 nan 8.250 nan 0.000 0.442 272 H N 0.299 119.333 119.070 -0.060 0.000 2.353 272 H HA -0.059 4.497 4.556 0.000 0.000 0.300 272 H C 1.892 177.189 175.328 -0.052 0.000 1.090 272 H CA 1.420 57.438 56.048 -0.049 0.000 1.327 272 H CB -0.007 29.727 29.762 -0.047 0.000 1.383 272 H HN 0.040 nan 8.280 nan 0.000 0.508 273 L N -1.133 120.107 121.223 0.028 0.000 2.291 273 L HA 0.102 4.442 4.340 -0.000 0.000 0.214 273 L C 1.352 178.204 176.870 -0.031 0.000 1.120 273 L CA 0.581 55.401 54.840 -0.034 0.000 0.799 273 L CB -0.017 41.929 42.059 -0.188 0.000 0.925 273 L HN 0.491 nan 8.230 nan 0.000 0.446 274 G N 0.712 109.487 108.800 -0.042 0.000 2.303 274 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.260 274 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.260 274 G C 0.302 175.172 174.900 -0.049 0.000 1.106 274 G CA -0.056 45.022 45.100 -0.036 0.000 0.900 274 G HN 0.236 nan 8.290 nan 0.000 0.495 275 I N 0.000 120.521 120.570 -0.081 0.000 2.984 275 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 275 I CA 0.000 61.238 61.300 -0.103 0.000 1.566 275 I CB 0.000 37.967 38.000 -0.056 0.000 1.214 275 I HN 0.000 nan 8.210 nan 0.000 0.494