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 1voy_1_G DATA FIRST_RESID 2 DATA SEQUENCE QQLKTKYNDQ VRPALMQQFG YSSVMAVPRI EKIVVNEGLG SSKEDSKAID DATA SEQUENCE KAAKELALIT LQKPIITKAK KSISNFKLRQ GMPVGIKVTL RGERMYVFLE DATA SEQUENCE KLINIGLPRI RDFRGINPNA FDGRGNYNLG IKEQLIFPEI TYDMVDKTRG DATA SEQUENCE MDITIVTTAK TDEEARALLQ SMGLPFRK 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 2 Q HA 0.000 nan 4.340 nan 0.000 0.214 2 Q C 0.000 175.975 176.000 -0.041 0.000 1.003 2 Q CA 0.000 55.780 55.803 -0.039 0.000 1.022 2 Q CB 0.000 28.720 28.738 -0.030 0.000 1.108 3 Q N 0.114 119.907 119.800 -0.013 0.000 1.910 3 Q HA -0.300 4.040 4.340 -0.000 0.000 0.230 3 Q C 1.659 177.660 176.000 0.002 0.000 2.776 3 Q CA 2.760 58.566 55.803 0.004 0.000 0.431 3 Q CB -1.462 27.292 28.738 0.027 0.000 0.683 3 Q HN 0.421 nan 8.270 nan 0.000 0.511 4 L N 0.231 121.457 121.223 0.005 0.000 2.221 4 L HA -0.027 4.313 4.340 -0.000 0.000 0.202 4 L C 2.251 179.065 176.870 -0.093 0.000 1.074 4 L CA 1.422 56.274 54.840 0.019 0.000 0.795 4 L CB -0.134 41.984 42.059 0.099 0.000 0.960 4 L HN 0.203 nan 8.230 nan 0.000 0.458 5 K N 0.287 120.472 120.400 -0.358 0.000 2.173 5 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 5 K C 1.623 178.126 176.600 -0.163 0.000 1.046 5 K CA 2.622 58.425 56.287 -0.807 0.000 0.929 5 K CB -0.856 31.134 32.500 -0.849 0.000 0.720 5 K HN 0.539 nan 8.250 nan 0.000 0.453 6 T N -2.128 112.375 114.554 -0.084 0.000 2.978 6 T HA 0.059 4.409 4.350 -0.000 0.000 0.262 6 T C 1.449 176.160 174.700 0.019 0.000 1.063 6 T CA 0.648 62.738 62.100 -0.017 0.000 1.140 6 T CB -0.114 68.741 68.868 -0.021 0.000 0.886 6 T HN 0.008 nan 8.240 nan 0.000 0.470 7 K N 0.470 120.891 120.400 0.035 0.000 2.627 7 K HA 0.264 4.584 4.320 -0.000 0.000 0.212 7 K C 0.375 177.043 176.600 0.113 0.000 1.041 7 K CA -0.308 56.009 56.287 0.051 0.000 1.205 7 K CB -0.552 31.976 32.500 0.046 0.000 0.936 7 K HN 0.661 nan 8.250 nan 0.000 0.489 8 Y N -1.890 118.364 120.300 -0.076 0.000 2.450 8 Y HA 0.148 4.698 4.550 -0.000 0.000 0.279 8 Y C 1.170 177.020 175.900 -0.082 0.000 1.106 8 Y CA 0.170 58.227 58.100 -0.072 0.000 1.143 8 Y CB 0.122 38.510 38.460 -0.120 0.000 1.328 8 Y HN 0.165 nan 8.280 nan 0.000 0.553 9 N N 0.756 119.452 118.700 -0.007 0.000 2.368 9 N HA -0.056 4.684 4.740 -0.000 0.000 0.176 9 N C 0.420 175.879 175.510 -0.085 0.000 1.021 9 N CA 1.839 54.834 53.050 -0.090 0.000 0.888 9 N CB -0.030 38.448 38.487 -0.016 0.000 0.995 9 N HN 0.615 nan 8.380 nan 0.000 0.437 10 D N -1.772 118.600 120.400 -0.047 0.000 2.500 10 D HA 0.024 4.664 4.640 -0.000 0.000 0.218 10 D C 1.631 177.913 176.300 -0.031 0.000 1.140 10 D CA -0.138 53.839 54.000 -0.039 0.000 0.830 10 D CB 0.107 40.893 40.800 -0.024 0.000 1.055 10 D HN 0.069 nan 8.370 nan 0.000 0.512 11 Q N 0.962 120.748 119.800 -0.023 0.000 2.363 11 Q HA 0.074 4.414 4.340 -0.000 0.000 0.192 11 Q C 0.755 176.740 176.000 -0.025 0.000 0.994 11 Q CA 1.173 56.969 55.803 -0.011 0.000 0.848 11 Q CB 0.363 29.109 28.738 0.013 0.000 0.987 11 Q HN 0.199 nan 8.270 nan 0.000 0.559 12 V N 0.912 120.813 119.914 -0.023 0.000 2.052 12 V HA 0.402 4.522 4.120 -0.000 0.000 0.281 12 V C 0.659 176.678 176.094 -0.125 0.000 1.668 12 V CA 0.264 62.538 62.300 -0.043 0.000 1.621 12 V CB -0.006 31.821 31.823 0.006 0.000 1.488 12 V HN 0.314 nan 8.190 nan 0.000 0.513 13 R N 2.042 122.472 120.500 -0.117 0.000 3.246 13 R HA 0.291 4.631 4.340 -0.000 0.000 0.144 13 R C -1.375 174.874 176.300 -0.085 0.000 0.772 13 R CA 0.476 56.486 56.100 -0.151 0.000 1.364 13 R CB -0.207 29.977 30.300 -0.193 0.000 1.665 13 R HN 0.453 nan 8.270 nan 0.000 0.520 14 P HA 0.167 nan 4.420 nan 0.000 0.219 14 P C 0.746 178.031 177.300 -0.025 0.000 1.154 14 P CA 1.621 64.697 63.100 -0.038 0.000 0.826 14 P CB 0.125 31.805 31.700 -0.034 0.000 0.795 15 A N 0.230 123.035 122.820 -0.025 0.000 1.940 15 A HA -0.245 4.075 4.320 -0.000 0.000 0.221 15 A C 2.154 179.739 177.584 0.001 0.000 1.190 15 A CA 1.822 53.850 52.037 -0.014 0.000 0.647 15 A CB -1.833 17.156 19.000 -0.018 0.000 0.821 15 A HN 0.124 nan 8.150 nan 0.000 0.457 16 L N -2.157 119.067 121.223 0.001 0.000 2.042 16 L HA -0.242 4.098 4.340 -0.000 0.000 0.210 16 L C 2.679 179.587 176.870 0.063 0.000 1.076 16 L CA 1.720 56.580 54.840 0.033 0.000 0.749 16 L CB -0.455 41.620 42.059 0.025 0.000 0.893 16 L HN 0.333 nan 8.230 nan 0.000 0.432 17 M N -1.206 118.413 119.600 0.033 0.000 2.419 17 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 17 M C 2.107 178.404 176.300 -0.006 0.000 1.082 17 M CA 1.291 56.603 55.300 0.019 0.000 1.119 17 M CB -0.404 32.194 32.600 -0.003 0.000 1.398 17 M HN 0.036 nan 8.290 nan 0.000 0.453 18 Q N -0.218 119.582 119.800 0.000 0.000 2.167 18 Q HA -0.151 4.189 4.340 -0.000 0.000 0.202 18 Q C 2.143 178.151 176.000 0.014 0.000 0.970 18 Q CA 1.354 57.154 55.803 -0.005 0.000 0.855 18 Q CB -0.186 28.549 28.738 -0.004 0.000 0.911 18 Q HN 0.557 nan 8.270 nan 0.000 0.438 19 Q N -0.973 118.854 119.800 0.045 0.000 2.013 19 Q HA -0.016 4.324 4.340 -0.000 0.000 0.195 19 Q C -0.537 175.564 176.000 0.169 0.000 0.974 19 Q CA 0.897 56.753 55.803 0.088 0.000 0.826 19 Q CB 0.367 29.159 28.738 0.089 0.000 0.895 19 Q HN 0.285 nan 8.270 nan 0.000 0.448 20 F N -0.036 119.917 119.950 0.005 0.000 2.749 20 F HA 0.468 4.995 4.527 -0.000 0.000 0.339 20 F C 0.189 176.004 175.800 0.026 0.000 1.211 20 F CA -0.351 57.653 58.000 0.006 0.000 1.099 20 F CB 1.054 40.054 39.000 -0.001 0.000 1.359 20 F HN 0.217 nan 8.300 nan 0.000 0.549 21 G N 3.374 112.089 108.800 -0.143 0.000 2.335 21 G HA2 0.179 4.139 3.960 -0.000 0.000 0.285 21 G HA3 0.179 4.139 3.960 -0.000 0.000 0.285 21 G C -1.702 173.327 174.900 0.215 0.000 1.448 21 G CA 0.344 45.445 45.100 0.002 0.000 1.070 21 G HN 0.845 nan 8.290 nan 0.000 0.564 22 Y N -3.149 117.169 120.300 0.031 0.000 2.638 22 Y HA 0.255 4.805 4.550 -0.000 0.000 0.334 22 Y C 0.975 176.890 175.900 0.026 0.000 1.182 22 Y CA -0.463 57.680 58.100 0.072 0.000 1.102 22 Y CB 0.786 39.288 38.460 0.069 0.000 1.343 22 Y HN 0.434 nan 8.280 nan 0.000 0.463 23 S N 1.479 117.387 115.700 0.346 0.000 2.626 23 S HA 0.006 4.476 4.470 -0.000 0.000 0.245 23 S C -0.321 174.392 174.600 0.189 0.000 0.973 23 S CA 1.139 59.470 58.200 0.218 0.000 0.959 23 S CB -0.510 62.788 63.200 0.163 0.000 0.762 23 S HN 0.416 nan 8.310 nan 0.000 0.539 24 S N -0.446 115.369 115.700 0.191 0.000 2.537 24 S HA 0.265 4.735 4.470 -0.000 0.000 0.270 24 S C 0.222 174.832 174.600 0.017 0.000 1.142 24 S CA -0.909 57.331 58.200 0.068 0.000 0.870 24 S CB 2.036 65.251 63.200 0.025 0.000 1.112 24 S HN 0.151 nan 8.310 nan 0.000 0.466 25 V N -0.554 119.359 119.914 -0.002 0.000 3.416 25 V HA 0.454 4.574 4.120 -0.000 0.000 0.334 25 V C 0.295 176.363 176.094 -0.042 0.000 1.271 25 V CA 0.605 62.892 62.300 -0.021 0.000 1.274 25 V CB -1.246 30.567 31.823 -0.016 0.000 1.153 25 V HN 0.874 nan 8.190 nan 0.000 0.433 26 M N -0.784 118.781 119.600 -0.059 0.000 3.011 26 M HA 0.436 4.916 4.480 -0.000 0.000 0.478 26 M C 1.570 177.796 176.300 -0.123 0.000 1.360 26 M CA 0.582 55.837 55.300 -0.075 0.000 0.835 26 M CB 0.793 33.365 32.600 -0.047 0.000 1.749 26 M HN 0.266 nan 8.290 nan 0.000 0.594 27 A N 0.633 123.352 122.820 -0.168 0.000 1.930 27 A HA 0.069 4.389 4.320 -0.000 0.000 0.217 27 A C 1.097 178.462 177.584 -0.364 0.000 1.175 27 A CA 1.109 52.921 52.037 -0.374 0.000 0.627 27 A CB -0.747 17.954 19.000 -0.499 0.000 0.815 27 A HN 0.420 nan 8.150 nan 0.000 0.443 28 V N -1.980 117.805 119.914 -0.215 0.000 3.061 28 V HA 0.231 4.351 4.120 -0.000 0.000 0.306 28 V C -2.274 173.736 176.094 -0.140 0.000 1.118 28 V CA -1.741 60.464 62.300 -0.159 0.000 1.231 28 V CB -0.312 31.429 31.823 -0.137 0.000 0.956 28 V HN 0.360 nan 8.190 nan 0.000 0.499 29 P HA 0.325 nan 4.420 nan 0.000 0.271 29 P C -0.813 176.477 177.300 -0.017 0.000 1.216 29 P CA -0.105 62.968 63.100 -0.044 0.000 0.776 29 P CB 0.920 32.615 31.700 -0.008 0.000 0.881 30 R N 1.697 122.224 120.500 0.044 0.000 2.944 30 R HA 0.532 4.872 4.340 -0.000 0.000 0.233 30 R C 0.053 176.477 176.300 0.207 0.000 1.346 30 R CA -1.135 55.054 56.100 0.149 0.000 1.082 30 R CB -0.094 30.278 30.300 0.120 0.000 1.434 30 R HN 0.376 nan 8.270 nan 0.000 0.510 31 I N 1.940 122.677 120.570 0.278 0.000 2.472 31 I HA -0.015 4.155 4.170 -0.000 0.000 0.305 31 I C 1.033 177.196 176.117 0.077 0.000 1.196 31 I CA 0.617 62.009 61.300 0.153 0.000 1.613 31 I CB -0.577 37.459 38.000 0.060 0.000 1.501 31 I HN 0.615 nan 8.210 nan 0.000 0.754 32 E N 6.272 126.512 120.200 0.067 0.000 1.987 32 E HA -0.085 4.265 4.350 -0.000 0.000 0.200 32 E C 0.056 176.667 176.600 0.019 0.000 0.990 32 E CA 1.119 57.544 56.400 0.041 0.000 0.859 32 E CB 0.318 30.042 29.700 0.040 0.000 0.805 32 E HN 0.578 nan 8.360 nan 0.000 0.499 33 K N -0.044 120.365 120.400 0.016 0.000 2.328 33 K HA 0.301 4.621 4.320 -0.000 0.000 0.246 33 K C 0.653 177.250 176.600 -0.005 0.000 0.955 33 K CA -0.613 55.674 56.287 0.000 0.000 0.817 33 K CB 2.178 34.681 32.500 0.004 0.000 1.208 33 K HN 0.243 nan 8.250 nan 0.000 0.432 34 I N -1.496 119.061 120.570 -0.022 0.000 4.061 34 I HA 0.138 4.308 4.170 -0.000 0.000 0.254 34 I C 0.807 176.914 176.117 -0.016 0.000 1.038 34 I CA -0.286 60.999 61.300 -0.025 0.000 1.945 34 I CB -1.011 36.952 38.000 -0.063 0.000 1.592 34 I HN 0.442 nan 8.210 nan 0.000 0.449 35 V N 0.859 120.754 119.914 -0.030 0.000 3.815 35 V HA -0.279 3.841 4.120 -0.000 0.000 0.536 35 V C 1.260 177.353 176.094 -0.002 0.000 0.853 35 V CA 2.084 64.371 62.300 -0.022 0.000 2.198 35 V CB -1.235 30.579 31.823 -0.016 0.000 2.406 35 V HN 0.702 nan 8.190 nan 0.000 0.511 36 V N -4.755 115.162 119.914 0.005 0.000 3.219 36 V HA 0.454 4.574 4.120 -0.000 0.000 0.214 36 V C 0.305 176.408 176.094 0.015 0.000 1.433 36 V CA 0.642 62.956 62.300 0.023 0.000 1.301 36 V CB 0.139 31.986 31.823 0.040 0.000 1.160 36 V HN 1.613 nan 8.190 nan 0.000 0.505 37 N N 1.745 120.449 118.700 0.006 0.000 4.066 37 N HA -0.143 4.597 4.740 -0.000 0.000 0.315 37 N C -0.330 175.181 175.510 0.002 0.000 2.196 37 N CA 1.413 54.463 53.050 -0.001 0.000 2.981 37 N CB -0.438 38.044 38.487 -0.008 0.000 0.306 37 N HN 0.983 nan 8.380 nan 0.000 0.757 38 E N -0.035 120.164 120.200 -0.001 0.000 1.228 38 E HA 0.466 4.816 4.350 -0.000 0.000 0.132 38 E C -0.747 175.848 176.600 -0.008 0.000 2.147 38 E CA -0.010 56.390 56.400 -0.002 0.000 1.269 38 E CB 0.000 29.706 29.700 0.009 0.000 1.404 38 E HN 1.093 nan 8.360 nan 0.000 0.777 39 G N 1.499 110.295 108.800 -0.006 0.000 2.547 39 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.226 39 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.226 39 G C -0.319 174.569 174.900 -0.020 0.000 0.871 39 G CA 0.459 45.552 45.100 -0.011 0.000 1.142 39 G HN 0.253 nan 8.290 nan 0.000 0.362 40 L N 2.533 123.743 121.223 -0.022 0.000 2.939 40 L HA 0.553 4.893 4.340 -0.000 0.000 0.239 40 L C 1.432 178.279 176.870 -0.039 0.000 1.325 40 L CA 1.262 56.082 54.840 -0.033 0.000 1.170 40 L CB -0.745 41.296 42.059 -0.029 0.000 1.538 40 L HN 2.203 nan 8.230 nan 0.000 0.452 41 G N -0.287 108.492 108.800 -0.036 0.000 2.785 41 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.685 41 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.685 41 G C -0.124 174.763 174.900 -0.021 0.000 1.480 41 G CA -0.128 44.951 45.100 -0.035 0.000 0.915 41 G HN 0.551 nan 8.290 nan 0.000 0.576 42 S N 0.532 116.224 115.700 -0.013 0.000 2.670 42 S HA 0.421 4.891 4.470 -0.000 0.000 0.328 42 S C 1.531 176.130 174.600 -0.003 0.000 1.179 42 S CA 0.868 59.065 58.200 -0.005 0.000 1.194 42 S CB 0.307 63.507 63.200 0.001 0.000 1.359 42 S HN 1.599 nan 8.310 nan 0.000 0.555 43 S N 4.478 120.174 115.700 -0.006 0.000 2.297 43 S HA 0.183 4.653 4.470 -0.000 0.000 0.200 43 S C 0.183 174.783 174.600 -0.001 0.000 1.011 43 S CA 0.171 58.368 58.200 -0.004 0.000 0.938 43 S CB -0.183 63.012 63.200 -0.009 0.000 0.924 43 S HN 0.721 nan 8.310 nan 0.000 0.504 44 K N 2.868 123.265 120.400 -0.004 0.000 2.402 44 K HA 0.128 4.448 4.320 -0.000 0.000 0.279 44 K C 0.132 176.731 176.600 -0.001 0.000 1.082 44 K CA 0.526 56.811 56.287 -0.004 0.000 1.080 44 K CB -0.371 32.125 32.500 -0.007 0.000 0.899 44 K HN 0.596 nan 8.250 nan 0.000 0.469 45 E N 1.879 122.080 120.200 0.001 0.000 8.380 45 E HA -0.194 4.156 4.350 -0.000 0.000 0.467 45 E C -0.788 175.815 176.600 0.004 0.000 0.976 45 E CA 0.847 57.249 56.400 0.002 0.000 1.699 45 E CB 0.045 29.745 29.700 0.000 0.000 0.997 45 E HN 0.773 nan 8.360 nan 0.000 0.265 46 D N 2.716 123.120 120.400 0.006 0.000 2.941 46 D HA 0.103 4.743 4.640 -0.000 0.000 0.236 46 D C -0.791 175.513 176.300 0.006 0.000 1.147 46 D CA 0.606 54.611 54.000 0.008 0.000 0.975 46 D CB -0.952 39.853 40.800 0.009 0.000 1.162 46 D HN 0.593 nan 8.370 nan 0.000 0.444 47 S N 0.256 115.958 115.700 0.005 0.000 3.734 47 S HA -0.160 4.310 4.470 -0.000 0.000 0.531 47 S C 0.453 175.054 174.600 0.002 0.000 0.757 47 S CA 0.621 58.823 58.200 0.003 0.000 1.388 47 S CB -1.304 61.899 63.200 0.004 0.000 0.878 47 S HN 0.752 nan 8.310 nan 0.000 0.735 48 K N -0.897 119.503 120.400 0.001 0.000 2.084 48 K HA 0.323 4.643 4.320 -0.000 0.000 0.146 48 K C 0.923 177.522 176.600 -0.001 0.000 2.005 48 K CA 0.518 56.805 56.287 -0.000 0.000 1.016 48 K CB -0.447 32.053 32.500 0.000 0.000 1.999 48 K HN 0.593 nan 8.250 nan 0.000 0.451 49 A N 0.970 123.789 122.820 -0.002 0.000 2.456 49 A HA 0.258 4.578 4.320 -0.000 0.000 0.237 49 A C 1.440 179.021 177.584 -0.004 0.000 1.217 49 A CA -0.187 51.848 52.037 -0.003 0.000 0.962 49 A CB -0.214 18.784 19.000 -0.004 0.000 1.079 49 A HN 0.329 nan 8.150 nan 0.000 0.536 50 I N -2.898 117.671 120.570 -0.003 0.000 3.001 50 I HA -0.070 4.100 4.170 -0.000 0.000 0.268 50 I C 0.999 177.114 176.117 -0.003 0.000 1.267 50 I CA 1.009 62.307 61.300 -0.004 0.000 1.472 50 I CB -0.341 37.657 38.000 -0.003 0.000 1.089 50 I HN -0.020 nan 8.210 nan 0.000 0.468 51 D N 2.178 122.576 120.400 -0.002 0.000 2.218 51 D HA -0.161 4.479 4.640 -0.000 0.000 0.204 51 D C 1.417 177.716 176.300 -0.001 0.000 0.976 51 D CA 1.242 55.242 54.000 -0.001 0.000 0.853 51 D CB 0.064 40.864 40.800 -0.001 0.000 0.939 51 D HN 0.257 nan 8.370 nan 0.000 0.481 52 K N 0.002 120.400 120.400 -0.003 0.000 2.862 52 K HA 0.285 4.605 4.320 -0.000 0.000 0.229 52 K C -0.079 176.518 176.600 -0.005 0.000 1.107 52 K CA -0.154 56.130 56.287 -0.005 0.000 1.222 52 K CB -0.128 32.368 32.500 -0.008 0.000 1.067 52 K HN -0.041 nan 8.250 nan 0.000 0.464 53 A N -1.464 121.355 122.820 -0.001 0.000 2.487 53 A HA 0.376 4.696 4.320 -0.000 0.000 0.192 53 A C 1.073 178.659 177.584 0.004 0.000 1.709 53 A CA 0.272 52.309 52.037 0.000 0.000 1.105 53 A CB -0.407 18.591 19.000 -0.004 0.000 1.081 53 A HN 0.267 nan 8.150 nan 0.000 0.445 54 A N 1.149 123.971 122.820 0.004 0.000 1.896 54 A HA 0.218 4.538 4.320 -0.000 0.000 0.213 54 A C 1.743 179.331 177.584 0.007 0.000 1.306 54 A CA 1.294 53.333 52.037 0.004 0.000 0.626 54 A CB -0.402 18.599 19.000 0.001 0.000 0.994 54 A HN 0.273 nan 8.150 nan 0.000 0.475 55 K N 0.155 120.559 120.400 0.007 0.000 2.281 55 K HA -0.156 4.164 4.320 -0.000 0.000 0.203 55 K C 1.486 178.096 176.600 0.017 0.000 1.046 55 K CA 1.498 57.790 56.287 0.009 0.000 0.938 55 K CB -0.133 32.371 32.500 0.007 0.000 0.737 55 K HN 0.391 nan 8.250 nan 0.000 0.458 56 E N 0.789 121.001 120.200 0.019 0.000 2.401 56 E HA -0.148 4.202 4.350 -0.000 0.000 0.199 56 E C 1.494 178.119 176.600 0.042 0.000 1.023 56 E CA 0.365 56.784 56.400 0.032 0.000 0.859 56 E CB -0.041 29.674 29.700 0.025 0.000 0.780 56 E HN 0.146 nan 8.360 nan 0.000 0.523 57 L N -0.188 121.054 121.223 0.032 0.000 2.095 57 L HA 0.101 4.441 4.340 -0.000 0.000 0.204 57 L C 1.295 178.190 176.870 0.043 0.000 1.080 57 L CA 1.339 56.201 54.840 0.036 0.000 0.759 57 L CB -0.284 41.789 42.059 0.022 0.000 0.914 57 L HN 0.015 nan 8.230 nan 0.000 0.439 58 A N -0.166 122.672 122.820 0.030 0.000 3.117 58 A HA 0.274 4.594 4.320 -0.000 0.000 0.255 58 A C 0.337 177.937 177.584 0.027 0.000 1.583 58 A CA -0.224 51.828 52.037 0.025 0.000 1.234 58 A CB -1.085 17.921 19.000 0.010 0.000 1.076 58 A HN 0.280 nan 8.150 nan 0.000 0.653 59 L N 0.552 121.801 121.223 0.043 0.000 2.783 59 L HA 0.550 4.890 4.340 -0.000 0.000 0.235 59 L C 0.202 177.067 176.870 -0.008 0.000 1.260 59 L CA 0.227 55.092 54.840 0.042 0.000 1.184 59 L CB 0.024 42.137 42.059 0.091 0.000 1.472 59 L HN 0.450 nan 8.230 nan 0.000 0.426 60 I N -1.498 119.042 120.570 -0.051 0.000 5.321 60 I HA 0.132 4.302 4.170 -0.000 0.000 0.379 60 I C -0.005 176.076 176.117 -0.061 0.000 0.925 60 I CA 0.923 62.122 61.300 -0.169 0.000 1.664 60 I CB 0.147 38.054 38.000 -0.155 0.000 2.602 60 I HN 0.327 nan 8.210 nan 0.000 0.841 61 T N 0.108 114.666 114.554 0.007 0.000 2.648 61 T HA 0.646 4.996 4.350 -0.000 0.000 0.304 61 T C -2.095 172.604 174.700 -0.001 0.000 1.312 61 T CA -0.470 61.639 62.100 0.015 0.000 1.023 61 T CB 0.810 69.706 68.868 0.046 0.000 1.612 61 T HN 0.015 nan 8.240 nan 0.000 0.487 62 L N 2.027 123.243 121.223 -0.011 0.000 2.381 62 L HA 0.653 4.993 4.340 -0.000 0.000 0.274 62 L C -0.050 176.805 176.870 -0.025 0.000 0.988 62 L CA -0.430 54.401 54.840 -0.014 0.000 0.824 62 L CB 1.805 43.857 42.059 -0.013 0.000 1.263 62 L HN 0.698 nan 8.230 nan 0.000 0.410 63 Q N 2.904 122.689 119.800 -0.024 0.000 2.010 63 Q HA 0.020 4.360 4.340 -0.000 0.000 0.219 63 Q C -0.748 175.237 176.000 -0.024 0.000 0.811 63 Q CA -0.249 55.535 55.803 -0.031 0.000 0.959 63 Q CB 0.899 29.607 28.738 -0.050 0.000 1.297 63 Q HN 0.698 nan 8.270 nan 0.000 0.385 64 K N -0.244 120.146 120.400 -0.016 0.000 4.748 64 K HA -0.180 4.140 4.320 -0.000 0.000 0.277 64 K C -2.655 173.938 176.600 -0.012 0.000 0.718 64 K CA 0.285 56.565 56.287 -0.012 0.000 0.750 64 K CB -1.350 31.143 32.500 -0.011 0.000 2.012 64 K HN -0.002 nan 8.250 nan 0.000 0.392 65 P HA 0.024 nan 4.420 nan 0.000 0.269 65 P C 0.595 177.891 177.300 -0.008 0.000 1.209 65 P CA -0.398 62.696 63.100 -0.010 0.000 0.776 65 P CB 0.452 32.149 31.700 -0.006 0.000 0.876 66 I N 2.267 122.832 120.570 -0.008 0.000 3.976 66 I HA 0.117 4.287 4.170 -0.000 0.000 0.337 66 I C 1.452 177.565 176.117 -0.006 0.000 1.359 66 I CA -0.234 61.062 61.300 -0.007 0.000 1.098 66 I CB -1.154 36.842 38.000 -0.007 0.000 1.027 66 I HN 0.358 nan 8.210 nan 0.000 0.394 67 I N 0.412 120.978 120.570 -0.006 0.000 3.832 67 I HA -0.468 3.702 4.170 -0.000 0.000 0.153 67 I C 0.948 177.061 176.117 -0.006 0.000 0.360 67 I CA 1.582 62.878 61.300 -0.005 0.000 1.243 67 I CB -1.094 36.903 38.000 -0.004 0.000 1.088 67 I HN 0.572 nan 8.210 nan 0.000 0.223 68 T N -1.534 113.016 114.554 -0.006 0.000 0.541 68 T HA -0.301 4.049 4.350 -0.000 0.000 0.774 68 T C -0.084 174.614 174.700 -0.004 0.000 0.992 68 T CA 1.227 63.324 62.100 -0.006 0.000 4.077 68 T CB -0.437 68.426 68.868 -0.007 0.000 2.303 68 T HN 0.813 nan 8.240 nan 0.000 0.398 69 K N -0.499 119.898 120.400 -0.004 0.000 2.575 69 K HA 0.670 4.990 4.320 -0.000 0.000 0.279 69 K C 0.481 177.079 176.600 -0.003 0.000 0.969 69 K CA -0.219 56.067 56.287 -0.002 0.000 0.868 69 K CB 1.407 33.908 32.500 0.000 0.000 1.457 69 K HN 0.723 nan 8.250 nan 0.000 0.426 70 A N 2.049 124.867 122.820 -0.002 0.000 2.478 70 A HA 0.332 4.652 4.320 -0.000 0.000 0.210 70 A C -0.459 177.127 177.584 0.003 0.000 1.728 70 A CA 0.681 52.717 52.037 -0.002 0.000 0.622 70 A CB 0.060 19.057 19.000 -0.004 0.000 1.231 70 A HN 0.549 nan 8.150 nan 0.000 0.497 71 K N -0.374 120.031 120.400 0.008 0.000 2.550 71 K HA 0.277 4.597 4.320 -0.000 0.000 0.252 71 K C -1.806 174.804 176.600 0.017 0.000 0.943 71 K CA -0.702 55.591 56.287 0.011 0.000 0.806 71 K CB 2.071 34.578 32.500 0.011 0.000 1.289 71 K HN 0.351 nan 8.250 nan 0.000 0.435 72 K N 1.102 121.511 120.400 0.016 0.000 2.284 72 K HA 0.242 4.562 4.320 -0.000 0.000 0.287 72 K C 0.266 176.878 176.600 0.020 0.000 1.081 72 K CA 0.496 56.794 56.287 0.019 0.000 0.910 72 K CB 0.672 33.181 32.500 0.015 0.000 1.088 72 K HN 0.555 nan 8.250 nan 0.000 0.478 73 S N 4.222 119.938 115.700 0.027 0.000 2.184 73 S HA 0.087 4.557 4.470 -0.000 0.000 0.253 73 S C 1.000 175.620 174.600 0.033 0.000 0.950 73 S CA -0.196 58.020 58.200 0.025 0.000 1.541 73 S CB -0.280 62.935 63.200 0.024 0.000 1.172 73 S HN 0.466 nan 8.310 nan 0.000 0.577 74 I N 3.388 123.988 120.570 0.049 0.000 2.032 74 I HA -0.088 4.082 4.170 -0.000 0.000 0.228 74 I C 1.963 178.102 176.117 0.037 0.000 1.030 74 I CA 2.320 63.661 61.300 0.068 0.000 1.318 74 I CB -2.182 35.888 38.000 0.116 0.000 1.049 74 I HN 1.005 nan 8.210 nan 0.000 0.387 75 S N 0.411 116.132 115.700 0.036 0.000 3.581 75 S HA -0.293 4.177 4.470 -0.000 0.000 0.354 75 S C 0.369 174.961 174.600 -0.014 0.000 1.059 75 S CA 1.463 59.671 58.200 0.014 0.000 1.060 75 S CB -2.552 60.651 63.200 0.005 0.000 0.908 75 S HN 0.814 nan 8.310 nan 0.000 0.475 76 N N -0.823 117.863 118.700 -0.023 0.000 3.153 76 N HA 0.382 5.122 4.740 -0.000 0.000 0.177 76 N C 0.991 176.437 175.510 -0.107 0.000 1.389 76 N CA -0.010 52.961 53.050 -0.132 0.000 1.117 76 N CB -0.216 38.135 38.487 -0.227 0.000 1.201 76 N HN 0.105 nan 8.380 nan 0.000 0.503 77 F N 1.029 120.979 119.950 -0.000 0.000 2.011 77 F HA 0.018 4.545 4.527 -0.000 0.000 0.296 77 F C 1.788 177.588 175.800 -0.001 0.000 1.144 77 F CA 1.609 59.609 58.000 -0.000 0.000 1.185 77 F CB -0.352 38.648 39.000 -0.000 0.000 0.961 77 F HN 0.293 nan 8.300 nan 0.000 0.485 78 K N -3.146 117.385 120.400 0.219 0.000 1.617 78 K HA 0.467 4.787 4.320 -0.000 0.000 0.274 78 K C -1.660 174.990 176.600 0.084 0.000 0.689 78 K CA -0.494 55.860 56.287 0.112 0.000 0.367 78 K CB -0.269 32.287 32.500 0.094 0.000 2.461 78 K HN -0.209 nan 8.250 nan 0.000 0.857 79 L N 1.290 122.549 121.223 0.059 0.000 1.299 79 L HA -0.193 4.147 4.340 -0.000 0.000 0.392 79 L C -0.423 176.466 176.870 0.031 0.000 1.003 79 L CA 0.754 55.618 54.840 0.041 0.000 1.227 79 L CB -0.474 41.614 42.059 0.048 0.000 0.619 79 L HN 0.610 nan 8.230 nan 0.000 0.333 80 R N 2.101 122.614 120.500 0.022 0.000 3.416 80 R HA 0.461 4.801 4.340 -0.000 0.000 0.236 80 R C 0.321 176.628 176.300 0.012 0.000 1.576 80 R CA -0.717 55.392 56.100 0.016 0.000 1.011 80 R CB 0.010 30.319 30.300 0.014 0.000 1.670 80 R HN 0.552 nan 8.270 nan 0.000 0.519 81 Q N 0.339 120.144 119.800 0.009 0.000 2.515 81 Q HA 0.157 4.497 4.340 -0.000 0.000 0.212 81 Q C 0.253 176.257 176.000 0.006 0.000 0.970 81 Q CA 0.889 56.696 55.803 0.007 0.000 0.941 81 Q CB 0.374 29.116 28.738 0.006 0.000 0.998 81 Q HN 0.838 nan 8.270 nan 0.000 0.518 82 G N -0.452 108.351 108.800 0.006 0.000 5.362 82 G HA2 0.128 4.088 3.960 -0.000 0.000 0.208 82 G HA3 0.128 4.088 3.960 -0.000 0.000 0.208 82 G C -0.078 174.825 174.900 0.004 0.000 1.166 82 G CA -0.541 44.561 45.100 0.004 0.000 0.659 82 G HN -0.106 nan 8.290 nan 0.000 0.249 83 M N 0.859 120.462 119.600 0.006 0.000 2.114 83 M HA 0.333 4.813 4.480 -0.000 0.000 0.293 83 M C -1.073 175.228 176.300 0.002 0.000 1.201 83 M CA -2.269 53.034 55.300 0.005 0.000 1.107 83 M CB 0.646 33.252 32.600 0.009 0.000 1.405 83 M HN 0.075 nan 8.290 nan 0.000 0.486 84 P HA -0.001 nan 4.420 nan 0.000 0.200 84 P C 1.005 178.301 177.300 -0.007 0.000 1.204 84 P CA 1.993 65.091 63.100 -0.003 0.000 0.886 84 P CB -0.094 31.604 31.700 -0.004 0.000 0.718 85 V N -3.857 116.051 119.914 -0.011 0.000 1.645 85 V HA -0.254 3.866 4.120 -0.000 0.000 0.045 85 V C 0.622 176.705 176.094 -0.019 0.000 0.716 85 V CA 2.039 64.328 62.300 -0.019 0.000 1.625 85 V CB -2.523 29.288 31.823 -0.020 0.000 1.729 85 V HN 0.645 nan 8.190 nan 0.000 0.794 86 G N -0.527 108.265 108.800 -0.013 0.000 3.247 86 G HA2 0.920 4.880 3.960 -0.000 0.000 0.199 86 G HA3 0.920 4.880 3.960 -0.000 0.000 0.199 86 G C -0.501 174.393 174.900 -0.009 0.000 1.172 86 G CA 0.103 45.195 45.100 -0.012 0.000 0.844 86 G HN 1.459 nan 8.290 nan 0.000 0.619 87 I N -4.540 116.025 120.570 -0.008 0.000 3.880 87 I HA 0.633 4.803 4.170 -0.000 0.000 0.268 87 I C 0.256 176.368 176.117 -0.008 0.000 0.951 87 I CA -0.595 60.702 61.300 -0.006 0.000 1.836 87 I CB 0.088 38.086 38.000 -0.004 0.000 1.091 87 I HN 0.576 nan 8.210 nan 0.000 0.391 88 K N -0.585 119.810 120.400 -0.008 0.000 7.969 88 K HA -0.004 4.316 4.320 -0.000 0.000 0.189 88 K C -0.572 176.018 176.600 -0.016 0.000 1.590 88 K CA 1.015 57.295 56.287 -0.012 0.000 0.918 88 K CB -1.848 30.644 32.500 -0.013 0.000 0.382 88 K HN 1.531 nan 8.250 nan 0.000 0.426 89 V N 0.029 119.930 119.914 -0.022 0.000 3.368 89 V HA -0.160 3.960 4.120 -0.000 0.000 0.484 89 V C -0.304 175.764 176.094 -0.044 0.000 0.682 89 V CA 1.061 63.343 62.300 -0.031 0.000 2.029 89 V CB -0.835 30.969 31.823 -0.031 0.000 2.476 89 V HN 0.679 nan 8.190 nan 0.000 0.502 90 T N 6.737 121.262 114.554 -0.049 0.000 2.743 90 T HA 0.671 5.021 4.350 -0.000 0.000 0.292 90 T C 0.378 175.026 174.700 -0.087 0.000 0.972 90 T CA 0.063 62.126 62.100 -0.061 0.000 0.967 90 T CB 0.516 69.356 68.868 -0.048 0.000 0.926 90 T HN 1.128 nan 8.240 nan 0.000 0.459 91 L N 0.996 122.145 121.223 -0.123 0.000 3.132 91 L HA 0.531 4.871 4.340 -0.000 0.000 0.333 91 L C 0.499 177.228 176.870 -0.234 0.000 1.293 91 L CA -1.217 53.517 54.840 -0.177 0.000 0.809 91 L CB 0.108 42.034 42.059 -0.222 0.000 1.244 91 L HN 0.312 nan 8.230 nan 0.000 0.586 92 R N 0.691 121.083 120.500 -0.181 0.000 2.571 92 R HA 0.942 5.282 4.340 -0.000 0.000 0.259 92 R C 0.110 176.301 176.300 -0.182 0.000 1.226 92 R CA 0.624 56.600 56.100 -0.205 0.000 1.157 92 R CB 0.334 30.538 30.300 -0.159 0.000 1.220 92 R HN 0.337 nan 8.270 nan 0.000 0.605 93 G N -0.127 108.559 108.800 -0.189 0.000 2.356 93 G HA2 -0.018 3.942 3.960 -0.000 0.000 0.266 93 G HA3 -0.018 3.942 3.960 -0.000 0.000 0.266 93 G C -0.630 174.227 174.900 -0.071 0.000 1.312 93 G CA -0.052 44.987 45.100 -0.102 0.000 0.922 93 G HN 0.419 nan 8.290 nan 0.000 0.480 94 E N -0.487 119.746 120.200 0.056 0.000 2.102 94 E HA 0.126 4.476 4.350 -0.000 0.000 0.190 94 E C 2.284 179.001 176.600 0.194 0.000 0.971 94 E CA 0.827 57.372 56.400 0.242 0.000 0.821 94 E CB -0.014 29.780 29.700 0.157 0.000 0.777 94 E HN 0.320 nan 8.360 nan 0.000 0.460 95 R N 0.907 121.448 120.500 0.067 0.000 2.241 95 R HA 0.028 4.368 4.340 -0.000 0.000 0.224 95 R C 1.945 178.285 176.300 0.066 0.000 1.101 95 R CA 0.909 57.054 56.100 0.076 0.000 0.995 95 R CB -0.394 29.933 30.300 0.045 0.000 0.870 95 R HN 0.256 nan 8.270 nan 0.000 0.463 96 M N -0.864 118.677 119.600 -0.099 0.000 2.358 96 M HA -0.188 4.292 4.480 -0.000 0.000 0.264 96 M C 0.691 176.870 176.300 -0.201 0.000 1.064 96 M CA 1.605 56.772 55.300 -0.222 0.000 1.093 96 M CB -0.054 32.299 32.600 -0.413 0.000 1.401 96 M HN 0.166 nan 8.290 nan 0.000 0.440 97 Y N -0.281 120.012 120.300 -0.011 0.000 2.206 97 Y HA -0.083 4.467 4.550 -0.000 0.000 0.292 97 Y C 2.255 178.173 175.900 0.029 0.000 1.123 97 Y CA 1.292 59.361 58.100 -0.052 0.000 1.142 97 Y CB -0.702 37.676 38.460 -0.136 0.000 1.006 97 Y HN -0.029 nan 8.280 nan 0.000 0.518 98 V N -0.513 119.521 119.914 0.201 0.000 3.444 98 V HA -0.201 3.919 4.120 -0.000 0.000 0.271 98 V C 1.395 177.584 176.094 0.159 0.000 1.188 98 V CA 1.057 63.445 62.300 0.147 0.000 1.168 98 V CB -1.144 30.753 31.823 0.124 0.000 0.810 98 V HN 0.273 nan 8.190 nan 0.000 0.500 99 F N -0.123 119.826 119.950 -0.002 0.000 2.714 99 F HA 0.258 4.785 4.527 -0.000 0.000 0.294 99 F C 1.710 177.521 175.800 0.018 0.000 1.120 99 F CA 0.694 58.689 58.000 -0.008 0.000 1.398 99 F CB 0.276 39.245 39.000 -0.052 0.000 1.120 99 F HN 0.063 nan 8.300 nan 0.000 0.589 100 L N -0.428 120.868 121.223 0.121 0.000 2.418 100 L HA -0.026 4.314 4.340 -0.000 0.000 0.218 100 L C 2.043 178.939 176.870 0.044 0.000 1.125 100 L CA 0.735 55.623 54.840 0.081 0.000 0.835 100 L CB -0.534 41.581 42.059 0.093 0.000 0.953 100 L HN 0.078 nan 8.230 nan 0.000 0.454 101 E N 2.271 122.490 120.200 0.031 0.000 2.204 101 E HA -0.203 4.147 4.350 -0.000 0.000 0.194 101 E C 1.652 178.245 176.600 -0.011 0.000 0.989 101 E CA 1.101 57.512 56.400 0.019 0.000 0.824 101 E CB 0.147 29.862 29.700 0.025 0.000 0.756 101 E HN 0.528 nan 8.360 nan 0.000 0.477 102 K N -0.908 119.449 120.400 -0.072 0.000 2.455 102 K HA 0.228 4.548 4.320 -0.000 0.000 0.206 102 K C 0.793 177.367 176.600 -0.043 0.000 1.027 102 K CA -0.065 56.197 56.287 -0.042 0.000 1.113 102 K CB 0.515 32.938 32.500 -0.127 0.000 0.850 102 K HN 0.133 nan 8.250 nan 0.000 0.503 103 L N -0.188 121.017 121.223 -0.029 0.000 2.920 103 L HA 0.273 4.613 4.340 -0.000 0.000 0.168 103 L C 0.760 177.658 176.870 0.046 0.000 1.141 103 L CA -0.493 54.356 54.840 0.016 0.000 0.859 103 L CB 0.232 42.324 42.059 0.056 0.000 1.398 103 L HN 0.066 nan 8.230 nan 0.000 0.517 104 I N 1.789 122.397 120.570 0.063 0.000 3.600 104 I HA 0.025 4.195 4.170 -0.000 0.000 0.300 104 I C -0.002 176.153 176.117 0.063 0.000 1.284 104 I CA 0.908 62.257 61.300 0.083 0.000 1.259 104 I CB -2.003 36.051 38.000 0.089 0.000 1.081 104 I HN 0.444 nan 8.210 nan 0.000 0.465 105 N N -0.221 118.503 118.700 0.040 0.000 2.951 105 N HA 0.157 4.897 4.740 -0.000 0.000 0.319 105 N C 0.355 175.863 175.510 -0.004 0.000 0.803 105 N CA -0.481 52.583 53.050 0.023 0.000 1.448 105 N CB 0.454 38.949 38.487 0.014 0.000 1.136 105 N HN 0.035 nan 8.380 nan 0.000 1.433 106 I N 0.550 121.090 120.570 -0.049 0.000 3.381 106 I HA 0.272 4.442 4.170 -0.000 0.000 0.275 106 I C 1.632 177.671 176.117 -0.130 0.000 1.252 106 I CA 1.726 62.945 61.300 -0.135 0.000 1.292 106 I CB -0.122 37.712 38.000 -0.276 0.000 1.396 106 I HN 0.658 nan 8.210 nan 0.000 0.637 107 G N 2.854 111.529 108.800 -0.209 0.000 4.526 107 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.217 107 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.217 107 G C 1.080 175.930 174.900 -0.083 0.000 1.428 107 G CA 0.297 45.281 45.100 -0.193 0.000 0.928 107 G HN 0.693 nan 8.290 nan 0.000 0.639 108 L N 3.140 124.436 121.223 0.121 0.000 2.034 108 L HA -0.062 4.278 4.340 -0.000 0.000 0.217 108 L C 0.168 177.143 176.870 0.175 0.000 1.077 108 L CA 3.451 58.494 54.840 0.337 0.000 0.769 108 L CB -2.030 40.147 42.059 0.197 0.000 0.890 108 L HN 0.435 nan 8.230 nan 0.000 0.435 109 P HA -0.097 nan 4.420 nan 0.000 0.250 109 P C 0.565 177.853 177.300 -0.020 0.000 1.239 109 P CA 0.915 64.021 63.100 0.009 0.000 0.756 109 P CB 0.235 31.921 31.700 -0.024 0.000 1.013 110 R N -0.244 120.231 120.500 -0.041 0.000 3.444 110 R HA 0.261 4.601 4.340 -0.000 0.000 0.100 110 R C -0.007 176.210 176.300 -0.137 0.000 1.023 110 R CA -0.218 55.827 56.100 -0.092 0.000 0.802 110 R CB -0.678 29.534 30.300 -0.148 0.000 0.789 110 R HN -0.265 nan 8.270 nan 0.000 0.369 111 I N 3.609 123.978 120.570 -0.336 0.000 2.758 111 I HA -0.378 3.792 4.170 -0.000 0.000 0.126 111 I C 0.978 176.926 176.117 -0.281 0.000 0.885 111 I CA 1.669 62.632 61.300 -0.560 0.000 2.785 111 I CB -1.931 35.124 38.000 -1.574 0.000 0.581 111 I HN 0.720 nan 8.210 nan 0.000 0.352 112 R N 2.639 123.071 120.500 -0.112 0.000 3.934 112 R HA -0.271 4.069 4.340 -0.000 0.000 0.384 112 R C 0.870 177.206 176.300 0.060 0.000 0.241 112 R CA 2.458 58.552 56.100 -0.010 0.000 1.241 112 R CB -1.051 29.252 30.300 0.005 0.000 0.999 112 R HN 0.741 nan 8.270 nan 0.000 0.562 113 D N 1.151 121.613 120.400 0.103 0.000 2.676 113 D HA 0.022 4.662 4.640 -0.000 0.000 0.239 113 D C -0.112 176.296 176.300 0.180 0.000 1.213 113 D CA -0.054 54.009 54.000 0.106 0.000 0.835 113 D CB -0.518 40.322 40.800 0.068 0.000 1.009 113 D HN 0.131 nan 8.370 nan 0.000 0.479 114 F N 1.667 121.600 119.950 -0.030 0.000 2.571 114 F HA 0.076 4.603 4.527 0.000 0.000 0.390 114 F C 1.567 177.345 175.800 -0.037 0.000 1.043 114 F CA 0.061 58.039 58.000 -0.037 0.000 1.164 114 F CB 0.630 39.606 39.000 -0.041 0.000 1.049 114 F HN -0.007 nan 8.300 nan 0.000 0.552 115 R N 1.794 122.191 120.500 -0.172 0.000 2.610 115 R HA 0.369 4.709 4.340 -0.000 0.000 0.171 115 R C 0.767 176.918 176.300 -0.248 0.000 0.892 115 R CA 0.209 56.220 56.100 -0.147 0.000 1.086 115 R CB -0.159 30.079 30.300 -0.103 0.000 1.320 115 R HN 0.672 nan 8.270 nan 0.000 0.582 116 G N 0.515 109.089 108.800 -0.376 0.000 2.714 116 G HA2 0.588 4.548 3.960 -0.000 0.000 0.292 116 G HA3 0.588 4.548 3.960 -0.000 0.000 0.292 116 G C -1.187 173.347 174.900 -0.610 0.000 1.308 116 G CA -0.487 44.371 45.100 -0.403 0.000 0.964 116 G HN -0.070 nan 8.290 nan 0.000 0.484 117 I N 2.021 122.180 120.570 -0.685 0.000 2.382 117 I HA 0.301 4.471 4.170 -0.000 0.000 0.285 117 I C -0.665 174.814 176.117 -1.063 0.000 1.007 117 I CA -0.871 59.950 61.300 -0.798 0.000 1.142 117 I CB 0.303 37.940 38.000 -0.606 0.000 1.289 117 I HN 0.583 nan 8.210 nan 0.000 0.453 118 N N 6.337 124.736 118.700 -0.503 0.000 3.923 118 N HA -0.127 4.613 4.740 -0.000 0.000 0.306 118 N C -2.583 172.766 175.510 -0.267 0.000 2.133 118 N CA -0.108 52.783 53.050 -0.266 0.000 2.838 118 N CB -0.559 37.899 38.487 -0.048 0.000 0.433 118 N HN 0.399 nan 8.380 nan 0.000 0.727 119 P HA 0.175 nan 4.420 nan 0.000 0.258 119 P C 0.407 177.701 177.300 -0.011 0.000 1.647 119 P CA -0.022 63.033 63.100 -0.074 0.000 1.099 119 P CB 0.322 31.991 31.700 -0.051 0.000 1.604 120 N N 2.882 121.594 118.700 0.021 0.000 1.911 120 N HA -0.432 4.308 4.740 -0.000 0.000 0.160 120 N C 1.211 176.867 175.510 0.244 0.000 0.585 120 N CA 2.727 55.875 53.050 0.164 0.000 1.293 120 N CB -1.778 36.859 38.487 0.250 0.000 1.355 120 N HN 0.482 nan 8.380 nan 0.000 0.425 121 A N 0.466 123.382 122.820 0.160 0.000 3.102 121 A HA -0.312 4.008 4.320 -0.000 0.000 0.332 121 A C 1.189 178.618 177.584 -0.258 0.000 1.862 121 A CA 3.950 55.929 52.037 -0.097 0.000 0.967 121 A CB -2.720 16.093 19.000 -0.313 0.000 1.442 121 A HN 1.884 nan 8.150 nan 0.000 0.640 122 F N -0.895 118.684 119.950 -0.618 0.000 1.434 122 F HA 0.061 4.588 4.527 -0.000 0.000 0.071 122 F C 0.385 176.187 175.800 0.003 0.000 0.174 122 F CA 1.879 59.719 58.000 -0.267 0.000 0.308 122 F CB -1.798 37.090 39.000 -0.186 0.000 0.713 122 F HN 2.425 nan 8.300 nan 0.000 0.666 123 D N -1.146 119.156 120.400 -0.164 0.000 10.696 123 D HA 0.339 4.979 4.640 -0.000 0.000 0.353 123 D C 0.930 177.231 176.300 0.001 0.000 3.125 123 D CA 2.902 56.777 54.000 -0.208 0.000 2.612 123 D CB -1.170 39.313 40.800 -0.527 0.000 1.223 123 D HN 2.329 nan 8.370 nan 0.000 0.947 124 G N 0.776 109.577 108.800 0.001 0.000 3.718 124 G HA2 -0.323 3.637 3.960 -0.000 0.000 0.224 124 G HA3 -0.323 3.637 3.960 -0.000 0.000 0.224 124 G C 0.439 175.375 174.900 0.060 0.000 1.328 124 G CA 1.486 46.602 45.100 0.027 0.000 0.974 124 G HN 0.708 nan 8.290 nan 0.000 0.579 125 R N -0.408 120.145 120.500 0.089 0.000 2.846 125 R HA 0.598 4.938 4.340 -0.000 0.000 0.263 125 R C 0.809 177.185 176.300 0.126 0.000 1.080 125 R CA -0.200 55.955 56.100 0.092 0.000 0.961 125 R CB 0.536 30.879 30.300 0.073 0.000 1.231 125 R HN 0.639 nan 8.270 nan 0.000 0.465 126 G N 0.236 109.098 108.800 0.105 0.000 3.440 126 G HA2 0.002 3.962 3.960 -0.000 0.000 0.263 126 G HA3 0.002 3.962 3.960 -0.000 0.000 0.263 126 G C 0.024 174.996 174.900 0.120 0.000 1.236 126 G CA -0.363 44.806 45.100 0.115 0.000 0.927 126 G HN 0.612 nan 8.290 nan 0.000 0.530 127 N N -0.884 117.892 118.700 0.126 0.000 2.806 127 N HA 0.111 4.851 4.740 -0.000 0.000 0.315 127 N C -0.811 174.764 175.510 0.108 0.000 1.738 127 N CA -0.816 52.291 53.050 0.095 0.000 0.993 127 N CB 0.409 38.927 38.487 0.052 0.000 1.324 127 N HN 0.063 nan 8.380 nan 0.000 0.493 128 Y N 3.026 123.387 120.300 0.101 0.000 2.697 128 Y HA 0.000 4.550 4.550 -0.000 0.000 0.349 128 Y C -0.059 175.903 175.900 0.102 0.000 1.120 128 Y CA -1.087 57.083 58.100 0.118 0.000 1.468 128 Y CB -0.240 38.323 38.460 0.172 0.000 1.182 128 Y HN 0.372 nan 8.280 nan 0.000 0.525 129 N N 6.346 124.508 118.700 -0.896 0.000 2.380 129 N HA 0.188 4.928 4.740 -0.000 0.000 0.292 129 N C -1.375 173.680 175.510 -0.759 0.000 1.302 129 N CA 0.150 52.809 53.050 -0.652 0.000 1.007 129 N CB 0.140 38.395 38.487 -0.387 0.000 1.408 129 N HN 0.414 nan 8.380 nan 0.000 0.487 130 L N 0.921 121.918 121.223 -0.376 0.000 2.545 130 L HA 0.816 5.156 4.340 -0.000 0.000 0.258 130 L C -0.006 176.872 176.870 0.013 0.000 0.942 130 L CA -0.127 54.652 54.840 -0.102 0.000 0.855 130 L CB 1.594 43.729 42.059 0.126 0.000 1.374 130 L HN 0.804 nan 8.230 nan 0.000 0.411 131 G N 3.070 111.899 108.800 0.048 0.000 2.339 131 G HA2 0.393 4.353 3.960 -0.000 0.000 0.302 131 G HA3 0.393 4.353 3.960 -0.000 0.000 0.302 131 G C -0.647 174.281 174.900 0.047 0.000 1.425 131 G CA -0.325 44.814 45.100 0.065 0.000 0.899 131 G HN 1.133 nan 8.290 nan 0.000 0.619 132 I N -2.228 118.363 120.570 0.035 0.000 2.766 132 I HA -0.261 3.909 4.170 -0.000 0.000 0.143 132 I C 0.561 176.672 176.117 -0.010 0.000 0.888 132 I CA 1.058 62.357 61.300 -0.001 0.000 2.752 132 I CB -0.240 37.764 38.000 0.006 0.000 0.591 132 I HN 0.754 nan 8.210 nan 0.000 0.353 133 K N 1.788 122.167 120.400 -0.036 0.000 2.638 133 K HA 0.384 4.704 4.320 -0.000 0.000 0.207 133 K C -0.538 176.046 176.600 -0.027 0.000 1.429 133 K CA 0.846 57.114 56.287 -0.032 0.000 0.957 133 K CB 0.551 33.017 32.500 -0.057 0.000 1.733 133 K HN 0.777 nan 8.250 nan 0.000 0.474 134 E N 0.165 120.343 120.200 -0.037 0.000 2.351 134 E HA 0.136 4.486 4.350 -0.000 0.000 0.253 134 E C -1.857 174.732 176.600 -0.018 0.000 1.125 134 E CA 0.037 56.428 56.400 -0.016 0.000 0.561 134 E CB 0.328 30.018 29.700 -0.015 0.000 1.082 134 E HN 0.098 nan 8.360 nan 0.000 0.418 135 Q N 1.214 121.002 119.800 -0.020 0.000 2.403 135 Q HA 0.307 4.647 4.340 -0.000 0.000 0.267 135 Q C -0.699 175.280 176.000 -0.036 0.000 0.991 135 Q CA -0.476 55.310 55.803 -0.029 0.000 0.906 135 Q CB 1.959 30.622 28.738 -0.124 0.000 1.422 135 Q HN 0.323 nan 8.270 nan 0.000 0.400 136 L N 2.542 123.759 121.223 -0.010 0.000 2.362 136 L HA 0.257 4.597 4.340 -0.000 0.000 0.204 136 L C 0.191 176.773 176.870 -0.480 0.000 1.060 136 L CA 0.649 55.454 54.840 -0.059 0.000 0.827 136 L CB 0.701 42.843 42.059 0.139 0.000 1.027 136 L HN 0.812 nan 8.230 nan 0.000 0.474 137 I N 0.227 120.513 120.570 -0.473 0.000 6.631 137 I HA -0.314 3.856 4.170 -0.000 0.000 0.126 137 I C -0.210 175.442 176.117 -0.775 0.000 1.826 137 I CA 0.586 61.540 61.300 -0.577 0.000 2.046 137 I CB -2.660 35.009 38.000 -0.553 0.000 3.516 137 I HN 0.215 nan 8.210 nan 0.000 0.172 138 F N -0.331 119.431 119.950 -0.314 0.000 2.764 138 F HA 0.260 4.787 4.527 -0.000 0.000 0.342 138 F C -1.177 174.475 175.800 -0.246 0.000 0.873 138 F CA -0.295 57.550 58.000 -0.258 0.000 1.086 138 F CB -0.787 38.081 39.000 -0.219 0.000 0.937 138 F HN 0.052 nan 8.300 nan 0.000 0.623 139 P HA -0.210 nan 4.420 nan 0.000 0.054 139 P C -0.097 177.195 177.300 -0.014 0.000 0.727 139 P CA 1.272 64.319 63.100 -0.088 0.000 1.037 139 P CB -0.442 31.211 31.700 -0.079 0.000 1.829 140 E N 1.144 121.339 120.200 -0.009 0.000 2.794 140 E HA 0.395 4.745 4.350 -0.000 0.000 0.203 140 E C 0.110 176.712 176.600 0.003 0.000 0.953 140 E CA -0.504 55.886 56.400 -0.018 0.000 1.284 140 E CB 0.324 29.982 29.700 -0.069 0.000 1.077 140 E HN 0.291 nan 8.360 nan 0.000 0.508 141 I N -0.267 120.325 120.570 0.037 0.000 3.363 141 I HA 0.163 4.333 4.170 -0.000 0.000 0.320 141 I C 1.169 177.345 176.117 0.099 0.000 1.293 141 I CA -0.027 61.311 61.300 0.063 0.000 0.905 141 I CB 1.422 39.470 38.000 0.080 0.000 1.311 141 I HN 0.078 nan 8.210 nan 0.000 0.485 142 T N 0.057 114.671 114.554 0.100 0.000 2.652 142 T HA -0.175 4.175 4.350 -0.000 0.000 0.267 142 T C 1.132 175.945 174.700 0.189 0.000 1.039 142 T CA 2.117 64.280 62.100 0.105 0.000 1.153 142 T CB -0.560 68.345 68.868 0.062 0.000 0.863 142 T HN 0.751 nan 8.240 nan 0.000 0.428 143 Y N 1.471 121.780 120.300 0.014 0.000 4.490 143 Y HA -0.229 4.321 4.550 -0.000 0.000 0.233 143 Y C 0.637 176.541 175.900 0.008 0.000 1.101 143 Y CA 0.637 58.746 58.100 0.015 0.000 2.010 143 Y CB -1.932 36.540 38.460 0.021 0.000 1.622 143 Y HN 0.473 nan 8.280 nan 0.000 0.675 144 D N -1.585 118.803 120.400 -0.019 0.000 2.753 144 D HA 0.038 4.678 4.640 -0.000 0.000 0.291 144 D C 1.858 178.119 176.300 -0.065 0.000 1.075 144 D CA 0.683 54.660 54.000 -0.039 0.000 0.946 144 D CB -0.458 40.345 40.800 0.005 0.000 1.376 144 D HN 0.348 nan 8.370 nan 0.000 0.482 145 M N 1.841 121.418 119.600 -0.039 0.000 2.460 145 M HA 0.004 4.484 4.480 -0.000 0.000 0.263 145 M C 0.086 176.346 176.300 -0.066 0.000 1.071 145 M CA 0.693 55.971 55.300 -0.037 0.000 1.096 145 M CB -0.110 32.483 32.600 -0.012 0.000 1.408 145 M HN -0.334 nan 8.290 nan 0.000 0.463 146 V N 1.905 121.747 119.914 -0.120 0.000 2.686 146 V HA 0.244 4.364 4.120 -0.000 0.000 0.295 146 V C -0.355 175.626 176.094 -0.189 0.000 1.055 146 V CA -0.077 62.118 62.300 -0.175 0.000 1.050 146 V CB 0.922 32.541 31.823 -0.340 0.000 0.984 146 V HN 0.436 nan 8.190 nan 0.000 0.482 147 D N 3.114 123.434 120.400 -0.134 0.000 2.881 147 D HA 0.272 4.912 4.640 -0.000 0.000 0.238 147 D C -0.497 175.759 176.300 -0.073 0.000 1.368 147 D CA -0.272 53.663 54.000 -0.108 0.000 0.871 147 D CB 0.332 41.084 40.800 -0.079 0.000 1.516 147 D HN 0.384 nan 8.370 nan 0.000 0.544 148 K N -0.036 120.319 120.400 -0.074 0.000 1.956 148 K HA 0.808 5.128 4.320 -0.000 0.000 0.245 148 K C -1.187 175.391 176.600 -0.037 0.000 1.015 148 K CA -0.592 55.670 56.287 -0.042 0.000 0.864 148 K CB 1.701 34.185 32.500 -0.027 0.000 1.570 148 K HN 0.121 nan 8.250 nan 0.000 0.577 149 T N 1.120 115.661 114.554 -0.021 0.000 4.009 149 T HA 0.351 4.701 4.350 -0.000 0.000 0.323 149 T C -0.327 174.368 174.700 -0.007 0.000 0.760 149 T CA -0.466 61.624 62.100 -0.016 0.000 0.987 149 T CB 0.382 69.238 68.868 -0.019 0.000 1.070 149 T HN 0.514 nan 8.240 nan 0.000 0.471 150 R N 2.724 123.225 120.500 0.002 0.000 1.860 150 R HA 0.713 5.053 4.340 -0.000 0.000 0.139 150 R C 1.702 178.001 176.300 -0.003 0.000 0.745 150 R CA 1.433 57.536 56.100 0.005 0.000 1.556 150 R CB -0.920 29.391 30.300 0.018 0.000 0.584 150 R HN 1.233 nan 8.270 nan 0.000 0.653 151 G N -2.164 106.634 108.800 -0.003 0.000 2.409 151 G HA2 0.128 4.088 3.960 -0.000 0.000 0.421 151 G HA3 0.128 4.088 3.960 -0.000 0.000 0.421 151 G C -0.878 174.019 174.900 -0.005 0.000 1.259 151 G CA -0.535 44.561 45.100 -0.008 0.000 1.011 151 G HN 0.455 nan 8.290 nan 0.000 0.497 152 M N -1.262 118.334 119.600 -0.008 0.000 7.319 152 M HA 0.013 4.493 4.480 -0.000 0.000 0.192 152 M C 0.486 176.785 176.300 -0.002 0.000 0.480 152 M CA 2.508 57.803 55.300 -0.008 0.000 1.311 152 M CB -1.408 31.186 32.600 -0.009 0.000 0.421 152 M HN 1.722 nan 8.290 nan 0.000 0.219 153 D N -0.809 119.588 120.400 -0.005 0.000 3.374 153 D HA 0.902 5.542 4.640 -0.000 0.000 0.259 153 D C -0.948 175.355 176.300 0.005 0.000 1.376 153 D CA -0.183 53.817 54.000 -0.000 0.000 1.030 153 D CB 0.563 41.351 40.800 -0.019 0.000 1.281 153 D HN 0.561 nan 8.370 nan 0.000 0.637 154 I N -1.419 119.150 120.570 -0.001 0.000 2.894 154 I HA 0.393 4.563 4.170 -0.000 0.000 0.302 154 I C 0.297 176.403 176.117 -0.020 0.000 1.188 154 I CA -0.369 60.937 61.300 0.010 0.000 1.014 154 I CB 2.603 40.629 38.000 0.045 0.000 1.242 154 I HN 0.418 nan 8.210 nan 0.000 0.430 155 T N 2.979 117.526 114.554 -0.011 0.000 3.238 155 T HA 0.326 4.676 4.350 -0.000 0.000 0.242 155 T C 0.486 175.191 174.700 0.009 0.000 0.980 155 T CA -0.054 62.030 62.100 -0.026 0.000 1.235 155 T CB 0.209 69.061 68.868 -0.026 0.000 1.069 155 T HN 0.533 nan 8.240 nan 0.000 0.407 156 I N 3.932 124.512 120.570 0.017 0.000 6.313 156 I HA -0.175 3.995 4.170 -0.000 0.000 0.126 156 I C -0.509 175.634 176.117 0.044 0.000 1.413 156 I CA 0.038 61.355 61.300 0.028 0.000 2.511 156 I CB -0.839 37.185 38.000 0.040 0.000 2.664 156 I HN 0.009 nan 8.210 nan 0.000 0.292 157 V N 7.671 127.608 119.914 0.037 0.000 3.295 157 V HA 0.614 4.734 4.120 -0.000 0.000 0.308 157 V C 1.240 177.369 176.094 0.058 0.000 1.068 157 V CA 0.478 62.809 62.300 0.051 0.000 1.062 157 V CB 1.427 33.273 31.823 0.038 0.000 1.162 157 V HN 0.831 nan 8.190 nan 0.000 0.456 158 T N -3.749 110.845 114.554 0.066 0.000 3.488 158 T HA 0.141 4.491 4.350 -0.000 0.000 0.312 158 T C 0.166 174.903 174.700 0.062 0.000 0.931 158 T CA 0.427 62.572 62.100 0.074 0.000 0.982 158 T CB -0.163 68.760 68.868 0.092 0.000 1.198 158 T HN 0.785 nan 8.240 nan 0.000 0.545 159 T N 1.717 116.299 114.554 0.048 0.000 3.501 159 T HA -0.054 4.296 4.350 -0.000 0.000 0.411 159 T C 0.189 174.907 174.700 0.030 0.000 0.766 159 T CA 0.650 62.770 62.100 0.032 0.000 2.129 159 T CB -1.897 66.983 68.868 0.019 0.000 1.711 159 T HN 1.280 nan 8.240 nan 0.000 0.712 160 A N 1.225 124.073 122.820 0.047 0.000 3.216 160 A HA 0.554 4.874 4.320 -0.000 0.000 0.321 160 A C 1.132 178.758 177.584 0.069 0.000 1.042 160 A CA -0.094 51.975 52.037 0.053 0.000 0.838 160 A CB 0.640 19.678 19.000 0.063 0.000 1.136 160 A HN 0.470 nan 8.150 nan 0.000 0.483 161 K N 0.589 121.025 120.400 0.059 0.000 1.969 161 K HA -0.097 4.223 4.320 -0.000 0.000 0.216 161 K C 1.131 177.774 176.600 0.072 0.000 1.048 161 K CA 1.889 58.213 56.287 0.062 0.000 0.948 161 K CB -0.268 32.264 32.500 0.053 0.000 0.726 161 K HN 0.510 nan 8.250 nan 0.000 0.442 162 T N 1.797 116.395 114.554 0.074 0.000 2.908 162 T HA -0.060 4.290 4.350 -0.000 0.000 0.301 162 T C 0.984 175.744 174.700 0.099 0.000 1.019 162 T CA 0.143 62.288 62.100 0.076 0.000 1.152 162 T CB 0.475 69.386 68.868 0.073 0.000 0.966 162 T HN 0.463 nan 8.240 nan 0.000 0.540 163 D N 3.999 124.472 120.400 0.122 0.000 2.170 163 D HA -0.239 4.401 4.640 -0.000 0.000 0.193 163 D C 0.800 177.200 176.300 0.166 0.000 1.004 163 D CA 1.536 55.671 54.000 0.224 0.000 0.860 163 D CB -0.302 40.669 40.800 0.284 0.000 0.931 163 D HN 0.926 nan 8.370 nan 0.000 0.448 164 E N 0.537 120.794 120.200 0.094 0.000 2.346 164 E HA 0.212 4.562 4.350 -0.000 0.000 0.317 164 E C 0.596 177.223 176.600 0.045 0.000 1.404 164 E CA -0.068 56.356 56.400 0.040 0.000 1.534 164 E CB 0.192 29.902 29.700 0.016 0.000 1.309 164 E HN 0.557 nan 8.360 nan 0.000 0.499 165 E N 0.313 120.541 120.200 0.046 0.000 1.474 165 E HA -0.076 4.274 4.350 -0.000 0.000 0.228 165 E C 1.389 178.019 176.600 0.050 0.000 1.061 165 E CA 0.691 57.117 56.400 0.042 0.000 1.329 165 E CB -1.207 28.528 29.700 0.059 0.000 4.423 165 E HN 0.250 nan 8.360 nan 0.000 0.784 166 A N 1.087 123.963 122.820 0.094 0.000 1.892 166 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 166 A C 1.481 179.131 177.584 0.111 0.000 1.188 166 A CA 1.856 53.976 52.037 0.139 0.000 0.631 166 A CB -0.148 18.983 19.000 0.219 0.000 0.822 166 A HN 0.078 nan 8.150 nan 0.000 0.447 167 R N -2.617 117.910 120.500 0.045 0.000 2.734 167 R HA 0.600 4.940 4.340 -0.000 0.000 0.268 167 R C -0.062 176.119 176.300 -0.199 0.000 1.785 167 R CA 0.702 56.719 56.100 -0.139 0.000 1.461 167 R CB 1.110 31.191 30.300 -0.366 0.000 1.308 167 R HN 0.368 nan 8.270 nan 0.000 0.586 168 A N 1.771 124.515 122.820 -0.127 0.000 1.791 168 A HA 0.145 4.465 4.320 -0.000 0.000 0.177 168 A C 0.891 178.411 177.584 -0.106 0.000 1.851 168 A CA -0.192 51.782 52.037 -0.106 0.000 1.130 168 A CB -0.394 18.581 19.000 -0.041 0.000 0.958 168 A HN 0.351 nan 8.150 nan 0.000 0.637 169 L N 0.509 121.690 121.223 -0.070 0.000 2.083 169 L HA 0.045 4.385 4.340 -0.000 0.000 0.209 169 L C 0.354 177.167 176.870 -0.096 0.000 1.083 169 L CA 1.667 56.471 54.840 -0.060 0.000 0.752 169 L CB -1.071 40.969 42.059 -0.031 0.000 0.899 169 L HN 0.353 nan 8.230 nan 0.000 0.433 170 L N 0.924 122.072 121.223 -0.126 0.000 2.436 170 L HA 0.047 4.387 4.340 -0.000 0.000 0.244 170 L C 1.172 177.796 176.870 -0.409 0.000 1.396 170 L CA 0.680 55.392 54.840 -0.214 0.000 1.217 170 L CB -0.287 41.677 42.059 -0.158 0.000 1.420 170 L HN 0.372 nan 8.230 nan 0.000 0.434 171 Q N -1.469 118.128 119.800 -0.339 0.000 2.172 171 Q HA 0.022 4.362 4.340 -0.000 0.000 0.159 171 Q C 1.328 177.206 176.000 -0.203 0.000 0.653 171 Q CA 0.332 55.920 55.803 -0.358 0.000 0.896 171 Q CB 0.053 28.647 28.738 -0.241 0.000 1.149 171 Q HN 0.363 nan 8.270 nan 0.000 0.333 172 S N 0.712 116.338 115.700 -0.124 0.000 2.631 172 S HA 0.174 4.644 4.470 -0.000 0.000 0.217 172 S C 0.574 175.149 174.600 -0.042 0.000 0.958 172 S CA -0.189 57.973 58.200 -0.063 0.000 0.920 172 S CB 0.111 63.285 63.200 -0.043 0.000 0.776 172 S HN 0.206 nan 8.310 nan 0.000 0.517 173 M N 2.174 121.732 119.600 -0.070 0.000 2.146 173 M HA 0.424 4.904 4.480 -0.000 0.000 0.352 173 M C 0.922 177.216 176.300 -0.009 0.000 1.343 173 M CA 0.796 56.084 55.300 -0.020 0.000 1.115 173 M CB -0.709 31.864 32.600 -0.044 0.000 1.657 173 M HN 0.417 nan 8.290 nan 0.000 0.471 174 G N 5.167 113.991 108.800 0.040 0.000 2.582 174 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.300 174 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.300 174 G C 0.121 175.045 174.900 0.040 0.000 1.300 174 G CA 0.422 45.554 45.100 0.052 0.000 0.959 174 G HN 0.758 nan 8.290 nan 0.000 0.548 175 L N -0.753 120.505 121.223 0.059 0.000 2.753 175 L HA 0.210 4.550 4.340 -0.000 0.000 0.238 175 L C -1.806 175.124 176.870 0.100 0.000 1.028 175 L CA -0.192 54.685 54.840 0.061 0.000 0.966 175 L CB -0.013 42.073 42.059 0.046 0.000 1.681 175 L HN 0.302 nan 8.230 nan 0.000 0.511 176 P HA 0.147 nan 4.420 nan 0.000 0.264 176 P C -1.103 176.326 177.300 0.215 0.000 1.236 176 P CA 1.040 64.209 63.100 0.114 0.000 0.811 176 P CB -0.038 31.719 31.700 0.096 0.000 0.840 177 F N 0.654 120.580 119.950 -0.040 0.000 2.770 177 F HA 0.260 4.787 4.527 -0.000 0.000 0.313 177 F C -0.398 175.353 175.800 -0.080 0.000 1.154 177 F CA -1.220 56.747 58.000 -0.056 0.000 0.923 177 F CB 1.410 40.389 39.000 -0.036 0.000 1.301 177 F HN -0.082 nan 8.300 nan 0.000 0.449 178 R N 4.335 124.409 120.500 -0.711 0.000 2.586 178 R HA 0.056 4.396 4.340 -0.000 0.000 0.346 178 R C -0.460 175.818 176.300 -0.036 0.000 1.044 178 R CA 0.226 56.097 56.100 -0.382 0.000 1.004 178 R CB -0.193 29.802 30.300 -0.508 0.000 0.968 178 R HN 0.667 nan 8.270 nan 0.000 0.438 179 K N 0.000 120.387 120.400 -0.021 0.000 2.780 179 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 179 K CA 0.000 56.300 56.287 0.022 0.000 0.838 179 K CB 0.000 32.509 32.500 0.015 0.000 1.064 179 K HN 0.000 nan 8.250 nan 0.000 0.543