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 2c37_1_T DATA FIRST_RESID 2 DATA SEQUENCE REMLQVERPK LILDDGKRTD GRKPDELRSI KIELGVLKNA DGSAIFEMGN DATA SEQUENCE TKAIAAVYGP KEMHPRHLSL PDRAVLRVRY HMTPFSTDER KNPAPSRREI DATA SEQUENCE ELSKVIREAL ESAVLVELFP RTAIDVFTEI LQADAGSRLV SLMAASLALA DATA SEQUENCE DAGIPMRDLI AGVAVGKADG VIILDLNETE DMWGEADMPI AMMPSLNQVT DATA SEQUENCE LFQLNGSMTP DEFRQAFDLA VKGINIIYNL EREALKSKYV EFKEEGV 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.000 0.000 0.893 2 R CA 0.000 56.100 56.100 0.000 0.000 0.921 2 R CB 0.000 30.300 30.300 0.000 0.000 0.687 3 E N 1.405 121.605 120.200 -0.001 0.000 2.539 3 E HA 0.151 4.501 4.350 0.000 0.000 0.215 3 E C 1.680 178.277 176.600 -0.004 0.000 0.965 3 E CA 0.481 56.879 56.400 -0.002 0.000 1.019 3 E CB 0.183 29.882 29.700 -0.002 0.000 1.059 3 E HN 0.641 nan 8.360 nan 0.000 0.496 4 M N 0.593 120.191 119.600 -0.004 0.000 2.686 4 M HA 0.172 4.652 4.480 0.000 0.000 0.246 4 M C 0.521 176.817 176.300 -0.008 0.000 1.096 4 M CA 0.303 55.600 55.300 -0.006 0.000 1.076 4 M CB -0.309 32.288 32.600 -0.005 0.000 1.504 4 M HN 0.039 nan 8.290 nan 0.000 0.524 5 L N 2.357 123.576 121.223 -0.007 0.000 2.282 5 L HA 0.321 4.661 4.340 0.000 0.000 0.287 5 L C -0.192 176.671 176.870 -0.012 0.000 1.075 5 L CA 0.032 54.867 54.840 -0.008 0.000 0.839 5 L CB 0.496 42.553 42.059 -0.004 0.000 1.219 5 L HN 0.217 nan 8.230 nan 0.000 0.434 6 Q N 2.562 122.352 119.800 -0.018 0.000 2.354 6 Q HA 0.300 4.641 4.340 0.000 0.000 0.244 6 Q C -0.632 175.350 176.000 -0.029 0.000 0.969 6 Q CA -0.563 55.225 55.803 -0.025 0.000 0.885 6 Q CB 1.716 30.434 28.738 -0.034 0.000 1.241 6 Q HN 0.532 nan 8.270 nan 0.000 0.461 7 V N 2.726 122.620 119.914 -0.034 0.000 2.555 7 V HA 0.003 4.123 4.120 0.000 0.000 0.286 7 V C 1.385 177.432 176.094 -0.078 0.000 1.044 7 V CA 1.015 63.291 62.300 -0.040 0.000 1.026 7 V CB 0.801 32.608 31.823 -0.027 0.000 0.981 7 V HN 1.058 nan 8.190 nan 0.000 0.480 8 E N 4.825 124.978 120.200 -0.078 0.000 2.333 8 E HA -0.152 4.198 4.350 0.000 0.000 0.198 8 E C 1.413 177.844 176.600 -0.283 0.000 1.007 8 E CA 0.707 57.031 56.400 -0.126 0.000 0.845 8 E CB -0.053 29.608 29.700 -0.066 0.000 0.766 8 E HN 0.631 nan 8.360 nan 0.000 0.507 9 R N 1.645 121.957 120.500 -0.313 0.000 2.401 9 R HA 0.126 4.466 4.340 0.000 0.000 0.299 9 R C -2.221 173.783 176.300 -0.493 0.000 1.064 9 R CA -1.459 54.274 56.100 -0.612 0.000 1.000 9 R CB 0.414 30.551 30.300 -0.272 0.000 0.973 9 R HN 0.144 nan 8.270 nan 0.000 0.438 10 P HA 0.031 nan 4.420 nan 0.000 0.269 10 P C -0.977 176.184 177.300 -0.232 0.000 1.215 10 P CA -0.085 62.785 63.100 -0.384 0.000 0.780 10 P CB 0.565 32.017 31.700 -0.413 0.000 0.898 11 K N 2.037 122.354 120.400 -0.137 0.000 2.326 11 K HA 0.159 4.479 4.320 0.000 0.000 0.275 11 K C 1.061 177.631 176.600 -0.050 0.000 1.018 11 K CA -0.048 56.195 56.287 -0.075 0.000 0.962 11 K CB 0.413 32.882 32.500 -0.052 0.000 0.953 11 K HN 0.475 nan 8.250 nan 0.000 0.475 12 L N 1.937 123.150 121.223 -0.017 0.000 2.575 12 L HA 0.198 4.538 4.340 0.000 0.000 0.228 12 L C 0.351 177.229 176.870 0.013 0.000 1.075 12 L CA 0.060 54.906 54.840 0.010 0.000 0.867 12 L CB 0.339 42.422 42.059 0.041 0.000 1.097 12 L HN 0.375 nan 8.230 nan 0.000 0.485 13 I N 1.646 122.221 120.570 0.007 0.000 2.330 13 I HA 0.365 4.535 4.170 0.000 0.000 0.289 13 I C -0.006 176.112 176.117 0.001 0.000 1.001 13 I CA -0.168 61.137 61.300 0.008 0.000 1.193 13 I CB 0.993 39.000 38.000 0.011 0.000 1.345 13 I HN 0.031 nan 8.210 nan 0.000 0.461 14 L N 3.079 124.303 121.223 0.001 0.000 2.670 14 L HA 0.562 4.902 4.340 0.000 0.000 0.251 14 L C 0.309 177.178 176.870 -0.001 0.000 1.548 14 L CA -1.089 53.749 54.840 -0.003 0.000 1.643 14 L CB 0.289 42.346 42.059 -0.004 0.000 2.174 14 L HN 0.309 nan 8.230 nan 0.000 0.585 15 D N 0.179 120.578 120.400 -0.002 0.000 2.443 15 D HA 0.000 4.641 4.640 0.000 0.000 0.234 15 D C 0.037 176.338 176.300 0.001 0.000 1.172 15 D CA 0.652 54.651 54.000 -0.001 0.000 0.878 15 D CB 0.291 41.090 40.800 -0.002 0.000 1.204 15 D HN 0.520 nan 8.370 nan 0.000 0.453 16 D N 1.558 121.958 120.400 0.001 0.000 3.608 16 D HA -0.209 4.431 4.640 0.000 0.000 0.152 16 D C 0.735 177.038 176.300 0.004 0.000 0.971 16 D CA 1.676 55.678 54.000 0.003 0.000 1.072 16 D CB -1.152 39.649 40.800 0.003 0.000 0.507 16 D HN 0.564 nan 8.370 nan 0.000 0.520 17 G N 0.704 109.507 108.800 0.006 0.000 4.044 17 G HA2 0.393 4.353 3.960 0.000 0.000 0.297 17 G HA3 0.393 4.353 3.960 0.000 0.000 0.297 17 G C 0.085 174.991 174.900 0.011 0.000 1.101 17 G CA -0.196 44.909 45.100 0.009 0.000 0.884 17 G HN 0.150 nan 8.290 nan 0.000 0.538 18 K N 0.442 120.848 120.400 0.009 0.000 2.123 18 K HA 0.572 4.892 4.320 0.000 0.000 0.248 18 K C 0.310 176.918 176.600 0.013 0.000 0.969 18 K CA -0.672 55.622 56.287 0.011 0.000 0.882 18 K CB 1.753 34.258 32.500 0.009 0.000 1.080 18 K HN 0.058 nan 8.250 nan 0.000 0.441 19 R N -0.187 120.323 120.500 0.018 0.000 2.549 19 R HA 0.104 4.444 4.340 0.000 0.000 0.259 19 R C 1.480 177.792 176.300 0.020 0.000 1.095 19 R CA -0.160 55.953 56.100 0.022 0.000 1.148 19 R CB 0.468 30.786 30.300 0.030 0.000 1.181 19 R HN 0.814 nan 8.270 nan 0.000 0.571 20 T N -2.004 112.565 114.554 0.025 0.000 2.849 20 T HA -0.158 4.192 4.350 0.000 0.000 0.270 20 T C 0.962 175.676 174.700 0.023 0.000 1.066 20 T CA 1.615 63.729 62.100 0.023 0.000 1.130 20 T CB -0.301 68.586 68.868 0.031 0.000 0.864 20 T HN 0.705 nan 8.240 nan 0.000 0.481 21 D N 0.349 120.766 120.400 0.027 0.000 2.342 21 D HA 0.313 4.953 4.640 0.000 0.000 0.221 21 D C 1.531 177.843 176.300 0.018 0.000 1.101 21 D CA 0.247 54.262 54.000 0.025 0.000 0.837 21 D CB -0.544 40.275 40.800 0.031 0.000 0.938 21 D HN 0.558 nan 8.370 nan 0.000 0.508 22 G N 0.353 109.162 108.800 0.016 0.000 2.176 22 G HA2 -0.319 3.641 3.960 0.000 0.000 0.253 22 G HA3 -0.319 3.641 3.960 0.000 0.000 0.253 22 G C 0.367 175.274 174.900 0.012 0.000 0.979 22 G CA -0.154 44.952 45.100 0.011 0.000 0.641 22 G HN 0.437 nan 8.290 nan 0.000 0.530 23 R N 0.471 120.982 120.500 0.018 0.000 2.582 23 R HA 0.489 4.829 4.340 0.000 0.000 0.271 23 R C 0.652 176.965 176.300 0.022 0.000 1.078 23 R CA -0.131 55.982 56.100 0.022 0.000 1.127 23 R CB 0.580 30.898 30.300 0.031 0.000 1.038 23 R HN 0.232 nan 8.270 nan 0.000 0.500 24 K N 1.911 122.324 120.400 0.023 0.000 2.107 24 K HA 0.120 4.440 4.320 0.000 0.000 0.251 24 K C -1.627 174.989 176.600 0.028 0.000 1.012 24 K CA -1.636 54.664 56.287 0.022 0.000 0.920 24 K CB 0.662 33.174 32.500 0.021 0.000 1.033 24 K HN 0.247 nan 8.250 nan 0.000 0.478 25 P HA -0.179 nan 4.420 nan 0.000 0.219 25 P C -0.037 177.282 177.300 0.031 0.000 1.146 25 P CA 1.320 64.437 63.100 0.028 0.000 0.808 25 P CB 0.117 31.832 31.700 0.025 0.000 0.779 26 D N -1.380 119.039 120.400 0.032 0.000 2.427 26 D HA 0.035 4.675 4.640 0.000 0.000 0.224 26 D C -0.142 176.187 176.300 0.048 0.000 1.157 26 D CA -0.053 53.968 54.000 0.035 0.000 0.828 26 D CB -0.312 40.505 40.800 0.030 0.000 0.974 26 D HN 0.170 nan 8.370 nan 0.000 0.498 27 E N 0.476 120.708 120.200 0.052 0.000 2.171 27 E HA 0.424 4.774 4.350 0.000 0.000 0.271 27 E C -0.208 176.444 176.600 0.086 0.000 0.916 27 E CA -0.859 55.584 56.400 0.070 0.000 0.774 27 E CB 2.560 32.293 29.700 0.054 0.000 1.128 27 E HN 0.117 nan 8.360 nan 0.000 0.403 28 L N 2.612 123.913 121.223 0.130 0.000 2.418 28 L HA 0.346 4.686 4.340 0.000 0.000 0.265 28 L C 0.922 177.887 176.870 0.158 0.000 1.143 28 L CA -0.411 54.520 54.840 0.153 0.000 0.809 28 L CB 0.449 42.635 42.059 0.211 0.000 1.124 28 L HN 0.363 nan 8.230 nan 0.000 0.456 29 R N 0.404 120.987 120.500 0.139 0.000 2.726 29 R HA 0.153 4.493 4.340 0.000 0.000 0.272 29 R C 0.213 176.616 176.300 0.172 0.000 1.097 29 R CA -0.398 55.775 56.100 0.121 0.000 1.198 29 R CB 0.521 30.882 30.300 0.102 0.000 1.114 29 R HN 0.773 nan 8.270 nan 0.000 0.550 30 S N 0.592 116.358 115.700 0.109 0.000 2.568 30 S HA 0.202 4.672 4.470 0.000 0.000 0.282 30 S C 0.203 174.899 174.600 0.159 0.000 1.338 30 S CA -0.352 57.915 58.200 0.112 0.000 1.045 30 S CB 0.339 63.551 63.200 0.020 0.000 0.873 30 S HN 0.382 nan 8.310 nan 0.000 0.516 31 I N 1.498 122.195 120.570 0.213 0.000 2.509 31 I HA 0.520 4.691 4.170 0.000 0.000 0.293 31 I C -0.192 175.872 176.117 -0.087 0.000 1.020 31 I CA -0.513 60.821 61.300 0.058 0.000 1.088 31 I CB 2.161 40.186 38.000 0.041 0.000 1.267 31 I HN 0.713 nan 8.210 nan 0.000 0.430 32 K N 7.141 127.392 120.400 -0.248 0.000 2.507 32 K HA 0.725 5.045 4.320 0.000 0.000 0.251 32 K C -1.812 174.491 176.600 -0.495 0.000 0.943 32 K CA -0.450 55.641 56.287 -0.328 0.000 0.794 32 K CB 1.766 34.147 32.500 -0.199 0.000 1.188 32 K HN 0.542 nan 8.250 nan 0.000 0.428 33 I N 3.714 123.966 120.570 -0.530 0.000 2.533 33 I HA 0.327 4.497 4.170 0.000 0.000 0.290 33 I C -0.928 174.999 176.117 -0.317 0.000 1.056 33 I CA -0.676 60.349 61.300 -0.459 0.000 1.057 33 I CB 2.213 39.932 38.000 -0.469 0.000 1.240 33 I HN 0.669 nan 8.210 nan 0.000 0.423 34 E N 6.012 126.140 120.200 -0.121 0.000 2.356 34 E HA 0.749 5.099 4.350 0.000 0.000 0.275 34 E C -1.879 174.750 176.600 0.047 0.000 0.904 34 E CA -0.967 55.448 56.400 0.025 0.000 0.757 34 E CB 2.742 32.563 29.700 0.201 0.000 1.232 34 E HN 0.210 nan 8.360 nan 0.000 0.442 35 L N 0.805 122.064 121.223 0.059 0.000 2.319 35 L HA 0.639 4.979 4.340 0.000 0.000 0.267 35 L C 0.888 177.781 176.870 0.039 0.000 1.011 35 L CA 0.481 55.346 54.840 0.042 0.000 0.818 35 L CB 1.750 43.827 42.059 0.030 0.000 1.316 35 L HN 0.954 nan 8.230 nan 0.000 0.432 36 G N 1.134 109.947 108.800 0.021 0.000 2.272 36 G HA2 -0.206 3.754 3.960 0.000 0.000 0.280 36 G HA3 -0.206 3.754 3.960 0.000 0.000 0.280 36 G C 0.531 175.442 174.900 0.019 0.000 1.067 36 G CA 0.456 45.562 45.100 0.011 0.000 0.902 36 G HN 0.563 nan 8.290 nan 0.000 0.500 37 V N -0.643 119.286 119.914 0.026 0.000 3.052 37 V HA 0.389 4.509 4.120 0.000 0.000 0.254 37 V C 1.246 177.358 176.094 0.030 0.000 1.100 37 V CA 1.161 63.482 62.300 0.035 0.000 1.112 37 V CB 0.022 31.876 31.823 0.051 0.000 0.738 37 V HN 0.413 nan 8.190 nan 0.000 0.469 38 L N 0.526 121.760 121.223 0.020 0.000 2.305 38 L HA 0.443 4.783 4.340 0.000 0.000 0.284 38 L C 0.967 177.846 176.870 0.014 0.000 1.013 38 L CA -0.603 54.251 54.840 0.024 0.000 0.819 38 L CB 1.500 43.575 42.059 0.026 0.000 1.227 38 L HN -0.083 nan 8.230 nan 0.000 0.417 39 K N 1.113 121.530 120.400 0.027 0.000 2.148 39 K HA -0.017 4.303 4.320 0.000 0.000 0.204 39 K C 1.294 177.914 176.600 0.033 0.000 1.050 39 K CA 1.208 57.510 56.287 0.024 0.000 0.942 39 K CB 0.024 32.540 32.500 0.027 0.000 0.724 39 K HN 0.453 nan 8.250 nan 0.000 0.446 40 N N 0.030 118.768 118.700 0.062 0.000 2.336 40 N HA 0.091 4.831 4.740 0.000 0.000 0.189 40 N C -0.175 175.423 175.510 0.146 0.000 1.113 40 N CA 0.153 53.267 53.050 0.106 0.000 0.858 40 N CB 0.577 39.144 38.487 0.133 0.000 0.970 40 N HN 0.052 nan 8.380 nan 0.000 0.471 41 A N 0.315 123.135 122.820 -0.001 0.000 2.264 41 A HA 0.300 4.620 4.320 0.000 0.000 0.304 41 A C 0.716 178.178 177.584 -0.203 0.000 1.100 41 A CA -0.466 51.390 52.037 -0.301 0.000 0.839 41 A CB 1.035 19.744 19.000 -0.485 0.000 1.121 41 A HN -0.046 nan 8.150 nan 0.000 0.496 42 D N 0.154 120.391 120.400 -0.271 0.000 2.194 42 D HA 0.148 4.788 4.640 0.000 0.000 0.204 42 D C 0.786 177.005 176.300 -0.136 0.000 0.964 42 D CA 1.737 55.649 54.000 -0.146 0.000 0.846 42 D CB 0.325 41.050 40.800 -0.124 0.000 0.962 42 D HN 0.682 nan 8.370 nan 0.000 0.490 43 G N -0.485 108.205 108.800 -0.183 0.000 2.733 43 G HA2 0.494 4.454 3.960 0.000 0.000 0.297 43 G HA3 0.494 4.454 3.960 0.000 0.000 0.297 43 G C -1.216 173.605 174.900 -0.131 0.000 1.422 43 G CA -0.398 44.629 45.100 -0.121 0.000 0.942 43 G HN 0.054 nan 8.290 nan 0.000 0.510 44 S N -0.945 114.714 115.700 -0.068 0.000 2.570 44 S HA 0.940 5.410 4.470 0.000 0.000 0.270 44 S C -0.671 173.934 174.600 0.008 0.000 1.149 44 S CA -0.334 57.843 58.200 -0.038 0.000 0.837 44 S CB 1.913 65.092 63.200 -0.034 0.000 1.124 44 S HN 2.366 nan 8.310 nan 0.000 0.465 45 A N 1.244 124.085 122.820 0.036 0.000 2.566 45 A HA 0.760 5.080 4.320 0.000 0.000 0.297 45 A C -1.372 176.268 177.584 0.094 0.000 1.059 45 A CA -0.728 51.350 52.037 0.068 0.000 0.691 45 A CB 0.924 19.978 19.000 0.090 0.000 1.282 45 A HN 0.857 nan 8.150 nan 0.000 0.401 46 I N 1.497 122.122 120.570 0.093 0.000 2.377 46 I HA 0.512 4.682 4.170 0.000 0.000 0.293 46 I C -0.926 175.266 176.117 0.126 0.000 0.987 46 I CA -0.400 60.966 61.300 0.109 0.000 1.185 46 I CB 1.619 39.667 38.000 0.081 0.000 1.341 46 I HN 0.669 nan 8.210 nan 0.000 0.455 47 F N 5.045 125.008 119.950 0.022 0.000 2.540 47 F HA 0.474 5.001 4.527 0.000 0.000 0.317 47 F C -0.558 175.255 175.800 0.021 0.000 1.104 47 F CA -0.327 57.680 58.000 0.012 0.000 0.913 47 F CB 1.589 40.599 39.000 0.016 0.000 1.170 47 F HN 0.402 nan 8.300 nan 0.000 0.450 48 E N 6.917 127.167 120.200 0.084 0.000 2.241 48 E HA 0.362 4.712 4.350 0.000 0.000 0.263 48 E C -1.096 175.603 176.600 0.164 0.000 0.882 48 E CA -0.755 55.727 56.400 0.138 0.000 0.769 48 E CB 2.501 32.216 29.700 0.026 0.000 1.185 48 E HN 0.527 nan 8.360 nan 0.000 0.415 49 M N 2.560 122.306 119.600 0.244 0.000 2.078 49 M HA 0.302 4.782 4.480 0.000 0.000 0.320 49 M C 0.706 177.084 176.300 0.129 0.000 0.969 49 M CA -0.107 55.314 55.300 0.201 0.000 0.929 49 M CB 1.401 34.139 32.600 0.230 0.000 1.504 49 M HN 0.900 nan 8.290 nan 0.000 0.419 50 G N 3.857 112.719 108.800 0.103 0.000 2.660 50 G HA2 -0.336 3.624 3.960 0.000 0.000 0.321 50 G HA3 -0.336 3.624 3.960 0.000 0.000 0.321 50 G C 0.474 175.417 174.900 0.071 0.000 1.246 50 G CA 0.495 45.641 45.100 0.076 0.000 1.000 50 G HN 0.727 nan 8.290 nan 0.000 0.550 51 N N 1.431 120.171 118.700 0.067 0.000 2.268 51 N HA 0.171 4.911 4.740 0.000 0.000 0.204 51 N C 0.164 175.717 175.510 0.072 0.000 1.124 51 N CA 0.750 53.839 53.050 0.064 0.000 0.838 51 N CB 0.499 39.019 38.487 0.055 0.000 0.994 51 N HN 0.454 nan 8.380 nan 0.000 0.489 52 T N 1.268 115.873 114.554 0.085 0.000 2.728 52 T HA 0.283 4.633 4.350 0.000 0.000 0.296 52 T C 0.266 175.036 174.700 0.117 0.000 0.940 52 T CA -0.151 62.005 62.100 0.092 0.000 1.013 52 T CB 1.114 70.038 68.868 0.092 0.000 0.912 52 T HN -0.106 nan 8.240 nan 0.000 0.484 53 K N 2.068 122.530 120.400 0.103 0.000 2.292 53 K HA 0.754 5.074 4.320 0.000 0.000 0.257 53 K C -0.756 175.908 176.600 0.106 0.000 0.940 53 K CA -0.522 55.833 56.287 0.114 0.000 0.811 53 K CB 1.839 34.397 32.500 0.098 0.000 1.120 53 K HN 0.663 nan 8.250 nan 0.000 0.428 54 A N 3.287 126.186 122.820 0.132 0.000 2.435 54 A HA 0.693 5.013 4.320 0.000 0.000 0.304 54 A C -1.459 176.196 177.584 0.119 0.000 1.064 54 A CA -0.738 51.362 52.037 0.105 0.000 0.727 54 A CB 0.911 19.971 19.000 0.100 0.000 1.284 54 A HN 0.791 nan 8.150 nan 0.000 0.415 55 I N 1.167 121.795 120.570 0.097 0.000 2.474 55 I HA 0.748 4.918 4.170 0.000 0.000 0.294 55 I C -0.118 176.058 176.117 0.099 0.000 1.005 55 I CA -0.564 60.796 61.300 0.100 0.000 1.113 55 I CB 1.741 39.798 38.000 0.095 0.000 1.289 55 I HN 0.831 nan 8.210 nan 0.000 0.436 56 A N 6.060 128.935 122.820 0.091 0.000 2.371 56 A HA 0.915 5.235 4.320 0.000 0.000 0.311 56 A C -1.168 176.445 177.584 0.048 0.000 1.068 56 A CA -0.468 51.618 52.037 0.082 0.000 0.744 56 A CB 1.514 20.552 19.000 0.063 0.000 1.239 56 A HN 0.866 nan 8.150 nan 0.000 0.435 57 A N 1.582 124.437 122.820 0.057 0.000 2.355 57 A HA 0.723 5.043 4.320 0.000 0.000 0.317 57 A C -0.960 176.515 177.584 -0.181 0.000 1.094 57 A CA -0.484 51.515 52.037 -0.064 0.000 0.764 57 A CB 1.349 20.380 19.000 0.052 0.000 1.230 57 A HN 1.166 nan 8.150 nan 0.000 0.448 58 V N 2.660 122.360 119.914 -0.357 0.000 2.448 58 V HA 0.356 4.476 4.120 0.000 0.000 0.295 58 V C -1.397 174.368 176.094 -0.548 0.000 1.025 58 V CA -0.303 61.792 62.300 -0.341 0.000 0.859 58 V CB 1.048 32.746 31.823 -0.208 0.000 0.988 58 V HN 0.758 nan 8.190 nan 0.000 0.431 59 Y N 3.115 123.341 120.300 -0.123 0.000 2.369 59 Y HA 0.609 5.160 4.550 0.000 0.000 0.337 59 Y C 1.100 176.932 175.900 -0.114 0.000 0.961 59 Y CA -0.351 57.703 58.100 -0.076 0.000 1.186 59 Y CB 1.330 39.781 38.460 -0.015 0.000 1.139 59 Y HN 0.758 nan 8.280 nan 0.000 0.494 60 G N 3.665 112.444 108.800 -0.034 0.000 2.647 60 G HA2 0.190 4.150 3.960 0.000 0.000 0.271 60 G HA3 0.190 4.150 3.960 0.000 0.000 0.271 60 G C -2.644 172.166 174.900 -0.150 0.000 1.300 60 G CA -1.283 43.743 45.100 -0.123 0.000 0.997 60 G HN 0.345 nan 8.290 nan 0.000 0.533 61 P HA 0.189 nan 4.420 nan 0.000 0.262 61 P C -0.555 176.659 177.300 -0.143 0.000 1.199 61 P CA 0.541 63.451 63.100 -0.317 0.000 0.763 61 P CB 0.356 31.625 31.700 -0.718 0.000 0.790 62 K N 1.187 121.541 120.400 -0.076 0.000 2.527 62 K HA 0.412 4.732 4.320 0.000 0.000 0.260 62 K C -0.818 175.777 176.600 -0.008 0.000 0.937 62 K CA -1.005 55.266 56.287 -0.026 0.000 0.826 62 K CB 1.756 34.249 32.500 -0.011 0.000 1.359 62 K HN 0.182 nan 8.250 nan 0.000 0.434 63 E N 1.912 122.114 120.200 0.004 0.000 2.481 63 E HA -0.087 4.263 4.350 0.000 0.000 0.263 63 E C -0.596 176.002 176.600 -0.004 0.000 0.992 63 E CA 0.463 56.867 56.400 0.007 0.000 0.938 63 E CB 0.585 30.291 29.700 0.010 0.000 0.933 63 E HN 0.382 nan 8.360 nan 0.000 0.453 64 M N 2.482 122.077 119.600 -0.009 0.000 2.233 64 M HA 0.125 4.605 4.480 0.000 0.000 0.355 64 M C 1.547 177.826 176.300 -0.034 0.000 1.191 64 M CA 0.041 55.327 55.300 -0.024 0.000 1.101 64 M CB 0.866 33.447 32.600 -0.033 0.000 1.592 64 M HN 0.904 nan 8.290 nan 0.000 0.461 65 H N 3.285 122.334 119.070 -0.035 0.000 2.296 65 H HA -0.048 4.508 4.556 0.000 0.000 0.291 65 H C -1.567 173.729 175.328 -0.054 0.000 1.074 65 H CA 1.786 57.813 56.048 -0.035 0.000 1.176 65 H CB -2.881 26.863 29.762 -0.029 0.000 1.357 65 H HN 0.616 nan 8.280 nan 0.000 0.520 66 P HA 0.360 nan 4.420 nan 0.000 0.297 66 P C 0.370 177.508 177.300 -0.270 0.000 1.342 66 P CA -0.327 62.662 63.100 -0.185 0.000 0.801 66 P CB 1.399 32.928 31.700 -0.284 0.000 0.920 67 R N 2.466 122.887 120.500 -0.132 0.000 2.120 67 R HA -0.154 4.186 4.340 0.000 0.000 0.234 67 R C 2.071 178.327 176.300 -0.074 0.000 1.123 67 R CA 1.222 57.279 56.100 -0.071 0.000 0.975 67 R CB -0.301 30.001 30.300 0.004 0.000 0.866 67 R HN 0.652 nan 8.270 nan 0.000 0.446 68 H N -0.505 118.571 119.070 0.010 0.000 2.489 68 H HA -0.122 4.434 4.556 0.000 0.000 0.295 68 H C 1.607 176.942 175.328 0.011 0.000 1.082 68 H CA 0.965 57.019 56.048 0.010 0.000 1.295 68 H CB -0.280 29.487 29.762 0.008 0.000 1.380 68 H HN 0.293 nan 8.280 nan 0.000 0.548 69 L N 1.899 122.948 121.223 -0.290 0.000 2.558 69 L HA 0.031 4.371 4.340 0.000 0.000 0.225 69 L C 1.156 177.987 176.870 -0.064 0.000 1.128 69 L CA 0.062 54.816 54.840 -0.143 0.000 0.868 69 L CB 0.092 42.026 42.059 -0.208 0.000 1.006 69 L HN 0.241 nan 8.230 nan 0.000 0.454 70 S N -0.130 115.536 115.700 -0.056 0.000 2.645 70 S HA 0.524 4.994 4.470 0.000 0.000 0.266 70 S C -0.361 174.243 174.600 0.005 0.000 1.258 70 S CA -0.651 57.537 58.200 -0.019 0.000 0.990 70 S CB 1.236 64.427 63.200 -0.015 0.000 0.967 70 S HN 0.077 nan 8.310 nan 0.000 0.556 71 L N 1.449 122.680 121.223 0.014 0.000 2.334 71 L HA 0.441 4.781 4.340 0.000 0.000 0.276 71 L C -1.474 175.409 176.870 0.022 0.000 1.014 71 L CA -2.412 52.440 54.840 0.020 0.000 0.815 71 L CB 2.337 44.409 42.059 0.021 0.000 1.268 71 L HN 0.541 nan 8.230 nan 0.000 0.428 72 P HA -0.124 nan 4.420 nan 0.000 0.223 72 P C 0.221 177.530 177.300 0.015 0.000 1.151 72 P CA 1.167 64.277 63.100 0.018 0.000 0.787 72 P CB 0.289 31.998 31.700 0.015 0.000 0.788 73 D N -2.037 118.371 120.400 0.014 0.000 2.498 73 D HA 0.085 4.725 4.640 0.000 0.000 0.223 73 D C 0.684 176.991 176.300 0.011 0.000 1.125 73 D CA 0.008 54.013 54.000 0.008 0.000 0.835 73 D CB 0.511 41.313 40.800 0.003 0.000 1.086 73 D HN 0.114 nan 8.370 nan 0.000 0.510 74 R N -0.124 120.392 120.500 0.027 0.000 2.855 74 R HA 0.725 5.065 4.340 0.000 0.000 0.266 74 R C -0.978 175.364 176.300 0.069 0.000 1.034 74 R CA -0.882 55.244 56.100 0.043 0.000 0.944 74 R CB 1.990 32.311 30.300 0.035 0.000 1.219 74 R HN 0.024 nan 8.270 nan 0.000 0.474 75 A N 1.078 123.962 122.820 0.105 0.000 2.327 75 A HA 0.456 4.776 4.320 0.000 0.000 0.283 75 A C -0.216 177.400 177.584 0.052 0.000 1.127 75 A CA -0.479 51.617 52.037 0.099 0.000 0.810 75 A CB 0.778 19.866 19.000 0.148 0.000 1.066 75 A HN 0.351 nan 8.150 nan 0.000 0.492 76 V N 3.536 123.466 119.914 0.027 0.000 2.488 76 V HA 0.162 4.282 4.120 0.000 0.000 0.277 76 V C 0.243 176.335 176.094 -0.003 0.000 1.046 76 V CA -0.029 62.278 62.300 0.011 0.000 0.986 76 V CB 0.843 32.667 31.823 0.001 0.000 0.989 76 V HN 0.696 nan 8.190 nan 0.000 0.475 77 L N 6.419 127.640 121.223 -0.004 0.000 2.292 77 L HA 0.518 4.858 4.340 0.000 0.000 0.284 77 L C 0.262 177.117 176.870 -0.024 0.000 1.065 77 L CA -0.311 54.516 54.840 -0.021 0.000 0.806 77 L CB 1.015 43.066 42.059 -0.012 0.000 1.175 77 L HN 0.580 nan 8.230 nan 0.000 0.431 78 R N 2.853 123.322 120.500 -0.052 0.000 2.337 78 R HA 0.574 4.914 4.340 0.000 0.000 0.319 78 R C -1.266 174.993 176.300 -0.068 0.000 0.954 78 R CA -0.447 55.632 56.100 -0.037 0.000 0.840 78 R CB 2.011 32.293 30.300 -0.030 0.000 1.164 78 R HN 0.298 nan 8.270 nan 0.000 0.472 79 V N 3.317 123.234 119.914 0.004 0.000 2.604 79 V HA 0.506 4.626 4.120 0.000 0.000 0.305 79 V C -0.252 175.921 176.094 0.131 0.000 1.043 79 V CA -0.852 61.466 62.300 0.029 0.000 0.888 79 V CB 2.005 33.847 31.823 0.031 0.000 0.995 79 V HN 0.620 nan 8.190 nan 0.000 0.429 80 R N 3.129 123.757 120.500 0.213 0.000 2.435 80 R HA 0.396 4.736 4.340 0.000 0.000 0.308 80 R C -1.891 174.571 176.300 0.271 0.000 0.975 80 R CA -0.600 55.663 56.100 0.272 0.000 0.867 80 R CB 1.306 31.835 30.300 0.382 0.000 1.171 80 R HN 0.765 nan 8.270 nan 0.000 0.470 81 Y N 4.768 125.142 120.300 0.124 0.000 2.341 81 Y HA 0.318 4.868 4.550 0.000 0.000 0.340 81 Y C -1.124 174.867 175.900 0.153 0.000 0.997 81 Y CA -0.149 58.015 58.100 0.107 0.000 1.149 81 Y CB 0.565 39.057 38.460 0.053 0.000 1.171 81 Y HN 0.542 nan 8.280 nan 0.000 0.494 82 H N 7.542 126.318 119.070 -0.490 0.000 2.954 82 H HA 0.414 4.970 4.556 0.000 0.000 0.361 82 H C -1.487 173.554 175.328 -0.478 0.000 1.122 82 H CA -0.899 54.921 56.048 -0.380 0.000 1.217 82 H CB 1.543 31.200 29.762 -0.175 0.000 1.776 82 H HN 0.763 nan 8.280 nan 0.000 0.533 83 M N 3.584 122.611 119.600 -0.955 0.000 2.268 83 M HA 0.163 4.643 4.480 0.000 0.000 0.344 83 M C 0.481 176.327 176.300 -0.757 0.000 1.106 83 M CA -0.948 53.947 55.300 -0.676 0.000 1.010 83 M CB 1.676 34.008 32.600 -0.446 0.000 1.649 83 M HN 0.643 nan 8.290 nan 0.000 0.443 84 T N -0.255 113.996 114.554 -0.505 0.000 2.926 84 T HA 0.199 4.549 4.350 0.000 0.000 0.307 84 T C -2.092 172.233 174.700 -0.625 0.000 1.059 84 T CA -1.309 60.430 62.100 -0.601 0.000 1.122 84 T CB 0.431 68.767 68.868 -0.885 0.000 0.972 84 T HN 0.397 nan 8.240 nan 0.000 0.545 85 P HA -0.011 nan 4.420 nan 0.000 0.221 85 P C 0.556 177.735 177.300 -0.202 0.000 1.145 85 P CA 0.779 63.697 63.100 -0.304 0.000 0.795 85 P CB -0.210 31.396 31.700 -0.156 0.000 0.775 86 F N -2.499 117.438 119.950 -0.022 0.000 2.750 86 F HA 0.409 4.936 4.527 0.000 0.000 0.297 86 F C 1.310 177.100 175.800 -0.016 0.000 1.138 86 F CA -0.571 57.421 58.000 -0.013 0.000 1.346 86 F CB -1.396 37.601 39.000 -0.004 0.000 0.965 86 F HN -0.177 nan 8.300 nan 0.000 0.514 87 S N -1.258 114.433 115.700 -0.015 0.000 2.478 87 S HA 0.093 4.563 4.470 0.000 0.000 0.222 87 S C 0.933 175.552 174.600 0.032 0.000 1.008 87 S CA 0.612 58.824 58.200 0.020 0.000 0.928 87 S CB -0.805 62.340 63.200 -0.092 0.000 0.781 87 S HN 0.466 nan 8.310 nan 0.000 0.518 88 T N -1.027 113.537 114.554 0.016 0.000 2.841 88 T HA 0.458 4.808 4.350 0.000 0.000 0.276 88 T C 0.082 174.804 174.700 0.037 0.000 1.003 88 T CA -0.628 61.483 62.100 0.018 0.000 0.995 88 T CB 0.810 69.674 68.868 -0.007 0.000 1.260 88 T HN -0.130 nan 8.240 nan 0.000 0.581 89 D N 0.512 120.929 120.400 0.029 0.000 2.120 89 D HA 0.006 4.646 4.640 0.000 0.000 0.202 89 D C 0.184 176.503 176.300 0.031 0.000 0.972 89 D CA 1.119 55.139 54.000 0.034 0.000 0.837 89 D CB 0.219 41.038 40.800 0.031 0.000 0.989 89 D HN 0.516 nan 8.370 nan 0.000 0.469 90 E N 1.346 121.558 120.200 0.020 0.000 2.156 90 E HA 0.190 4.540 4.350 0.000 0.000 0.279 90 E C 0.059 176.665 176.600 0.010 0.000 0.965 90 E CA -0.504 55.906 56.400 0.017 0.000 0.789 90 E CB 1.834 31.541 29.700 0.011 0.000 1.098 90 E HN 0.046 nan 8.360 nan 0.000 0.397 91 R N 1.725 122.235 120.500 0.017 0.000 2.501 91 R HA -0.011 4.329 4.340 0.000 0.000 0.319 91 R C 0.031 176.321 176.300 -0.017 0.000 0.913 91 R CA 0.368 56.474 56.100 0.010 0.000 1.104 91 R CB -0.080 30.235 30.300 0.025 0.000 0.901 91 R HN 0.481 nan 8.270 nan 0.000 0.407 92 K N 4.255 124.627 120.400 -0.048 0.000 2.298 92 K HA 0.018 4.338 4.320 0.000 0.000 0.280 92 K C 0.098 176.658 176.600 -0.066 0.000 1.032 92 K CA -0.422 55.823 56.287 -0.069 0.000 0.958 92 K CB 0.376 32.807 32.500 -0.115 0.000 0.978 92 K HN 0.766 nan 8.250 nan 0.000 0.472 93 N N 3.725 122.399 118.700 -0.044 0.000 2.468 93 N HA 0.048 4.788 4.740 0.000 0.000 0.265 93 N C -1.394 174.102 175.510 -0.022 0.000 1.199 93 N CA -1.888 51.148 53.050 -0.025 0.000 0.928 93 N CB 1.477 39.958 38.487 -0.010 0.000 1.059 93 N HN 0.425 nan 8.380 nan 0.000 0.467 94 P HA -0.084 nan 4.420 nan 0.000 0.219 94 P C -0.044 177.351 177.300 0.158 0.000 1.146 94 P CA 0.603 63.756 63.100 0.089 0.000 0.808 94 P CB 0.022 31.759 31.700 0.062 0.000 0.779 95 A N 1.704 124.563 122.820 0.065 0.000 2.546 95 A HA 0.260 4.580 4.320 0.000 0.000 0.243 95 A C -2.052 175.573 177.584 0.069 0.000 1.063 95 A CA -0.850 51.218 52.037 0.051 0.000 0.757 95 A CB -1.175 17.839 19.000 0.023 0.000 0.991 95 A HN 0.100 nan 8.150 nan 0.000 0.503 96 P HA 0.111 nan 4.420 nan 0.000 0.263 96 P C 0.067 177.401 177.300 0.057 0.000 1.195 96 P CA 0.251 63.408 63.100 0.094 0.000 0.762 96 P CB 0.638 32.388 31.700 0.084 0.000 0.799 97 S N 3.231 118.962 115.700 0.052 0.000 2.652 97 S HA 0.300 4.770 4.470 0.000 0.000 0.270 97 S C 1.299 175.922 174.600 0.039 0.000 1.243 97 S CA -0.698 57.522 58.200 0.033 0.000 0.999 97 S CB 1.189 64.401 63.200 0.020 0.000 0.973 97 S HN 0.302 nan 8.310 nan 0.000 0.544 98 R N 0.599 121.112 120.500 0.023 0.000 2.103 98 R HA -0.138 4.202 4.340 0.000 0.000 0.242 98 R C 2.540 178.851 176.300 0.019 0.000 1.142 98 R CA 1.726 57.837 56.100 0.018 0.000 0.960 98 R CB -0.465 29.838 30.300 0.006 0.000 0.858 98 R HN 0.687 nan 8.270 nan 0.000 0.439 99 R N 1.313 121.824 120.500 0.018 0.000 2.096 99 R HA -0.191 4.149 4.340 0.000 0.000 0.240 99 R C 1.950 178.277 176.300 0.045 0.000 1.139 99 R CA 1.896 58.005 56.100 0.015 0.000 0.952 99 R CB -0.066 30.244 30.300 0.016 0.000 0.854 99 R HN 0.349 nan 8.270 nan 0.000 0.436 100 E N -0.153 120.113 120.200 0.109 0.000 2.153 100 E HA -0.179 4.171 4.350 0.000 0.000 0.194 100 E C 1.994 178.692 176.600 0.164 0.000 0.988 100 E CA 1.193 57.729 56.400 0.226 0.000 0.811 100 E CB -0.039 29.785 29.700 0.206 0.000 0.746 100 E HN 0.414 nan 8.360 nan 0.000 0.466 101 I N 1.002 121.626 120.570 0.091 0.000 2.233 101 I HA -0.237 3.934 4.170 0.000 0.000 0.243 101 I C 2.657 178.794 176.117 0.034 0.000 1.093 101 I CA 1.053 62.392 61.300 0.065 0.000 1.380 101 I CB -0.142 37.886 38.000 0.046 0.000 1.067 101 I HN 0.102 nan 8.210 nan 0.000 0.413 102 E N 1.369 121.573 120.200 0.007 0.000 2.051 102 E HA -0.221 4.129 4.350 0.000 0.000 0.192 102 E C 2.361 178.926 176.600 -0.058 0.000 0.991 102 E CA 1.321 57.708 56.400 -0.022 0.000 0.799 102 E CB -0.044 29.637 29.700 -0.032 0.000 0.748 102 E HN 0.445 nan 8.360 nan 0.000 0.449 103 L N 0.569 121.725 121.223 -0.112 0.000 2.131 103 L HA -0.143 4.197 4.340 0.000 0.000 0.210 103 L C 2.705 179.472 176.870 -0.171 0.000 1.092 103 L CA 0.805 55.492 54.840 -0.254 0.000 0.759 103 L CB -0.328 41.367 42.059 -0.606 0.000 0.903 103 L HN 0.111 nan 8.230 nan 0.000 0.435 104 S N -0.271 115.418 115.700 -0.019 0.000 2.370 104 S HA -0.229 4.241 4.470 0.000 0.000 0.226 104 S C 2.018 176.632 174.600 0.023 0.000 1.033 104 S CA 1.438 59.678 58.200 0.068 0.000 1.011 104 S CB -0.149 63.126 63.200 0.125 0.000 0.852 104 S HN 0.327 nan 8.310 nan 0.000 0.457 105 K N 1.015 121.418 120.400 0.005 0.000 2.001 105 K HA -0.073 4.247 4.320 0.000 0.000 0.208 105 K C 2.026 178.617 176.600 -0.016 0.000 1.048 105 K CA 1.377 57.664 56.287 -0.000 0.000 0.932 105 K CB -0.359 32.140 32.500 -0.002 0.000 0.715 105 K HN 0.207 nan 8.250 nan 0.000 0.437 106 V N 1.940 121.830 119.914 -0.040 0.000 2.332 106 V HA -0.273 3.847 4.120 0.000 0.000 0.248 106 V C 2.352 178.419 176.094 -0.046 0.000 1.055 106 V CA 1.780 64.052 62.300 -0.047 0.000 1.038 106 V CB -0.358 31.420 31.823 -0.075 0.000 0.651 106 V HN 0.316 nan 8.190 nan 0.000 0.450 107 I N -0.588 119.947 120.570 -0.058 0.000 2.252 107 I HA -0.213 3.957 4.170 0.000 0.000 0.245 107 I C 2.747 178.857 176.117 -0.012 0.000 1.102 107 I CA 1.522 62.798 61.300 -0.040 0.000 1.385 107 I CB -0.465 37.516 38.000 -0.031 0.000 1.064 107 I HN 0.209 nan 8.210 nan 0.000 0.414 108 R N 1.295 121.794 120.500 -0.002 0.000 2.083 108 R HA -0.205 4.135 4.340 0.000 0.000 0.237 108 R C 2.151 178.451 176.300 0.001 0.000 1.137 108 R CA 1.819 57.921 56.100 0.004 0.000 0.951 108 R CB -0.147 30.160 30.300 0.010 0.000 0.851 108 R HN 0.399 nan 8.270 nan 0.000 0.434 109 E N -0.176 120.023 120.200 -0.001 0.000 2.085 109 E HA -0.207 4.143 4.350 0.000 0.000 0.194 109 E C 1.961 178.563 176.600 0.003 0.000 0.994 109 E CA 1.175 57.576 56.400 0.002 0.000 0.801 109 E CB -0.140 29.561 29.700 0.000 0.000 0.743 109 E HN 0.466 nan 8.360 nan 0.000 0.453 110 A N 1.294 124.113 122.820 -0.002 0.000 1.883 110 A HA -0.180 4.140 4.320 0.000 0.000 0.217 110 A C 2.211 179.797 177.584 0.002 0.000 1.186 110 A CA 1.208 53.245 52.037 -0.000 0.000 0.624 110 A CB -0.651 18.342 19.000 -0.011 0.000 0.822 110 A HN 0.136 nan 8.150 nan 0.000 0.444 111 L N -1.080 120.143 121.223 0.000 0.000 2.156 111 L HA -0.141 4.199 4.340 0.000 0.000 0.208 111 L C 2.496 179.372 176.870 0.010 0.000 1.095 111 L CA 1.279 56.121 54.840 0.003 0.000 0.770 111 L CB -0.504 41.554 42.059 -0.002 0.000 0.914 111 L HN 0.449 nan 8.230 nan 0.000 0.439 112 E N -0.047 120.158 120.200 0.010 0.000 2.204 112 E HA -0.195 4.155 4.350 0.000 0.000 0.195 112 E C 2.159 178.769 176.600 0.017 0.000 0.990 112 E CA 1.411 57.820 56.400 0.015 0.000 0.821 112 E CB 0.043 29.750 29.700 0.012 0.000 0.750 112 E HN 0.513 nan 8.360 nan 0.000 0.477 113 S N -0.657 115.051 115.700 0.014 0.000 2.561 113 S HA 0.130 4.600 4.470 0.000 0.000 0.225 113 S C 1.640 176.250 174.600 0.017 0.000 0.977 113 S CA 0.487 58.696 58.200 0.014 0.000 0.926 113 S CB 0.656 63.864 63.200 0.013 0.000 0.769 113 S HN 0.244 nan 8.310 nan 0.000 0.533 114 A N 0.929 123.761 122.820 0.020 0.000 2.026 114 A HA 0.566 4.886 4.320 0.000 0.000 0.201 114 A C 0.703 178.308 177.584 0.034 0.000 1.318 114 A CA 0.081 52.133 52.037 0.025 0.000 0.857 114 A CB 0.002 19.016 19.000 0.024 0.000 0.939 114 A HN 0.343 nan 8.150 nan 0.000 0.476 115 V N 1.947 121.884 119.914 0.038 0.000 2.555 115 V HA 0.161 4.281 4.120 0.000 0.000 0.286 115 V C 0.178 176.312 176.094 0.067 0.000 1.044 115 V CA -0.071 62.264 62.300 0.058 0.000 1.026 115 V CB 1.077 32.932 31.823 0.054 0.000 0.981 115 V HN 0.416 nan 8.190 nan 0.000 0.480 116 L N 5.920 127.195 121.223 0.087 0.000 2.391 116 L HA 0.084 4.424 4.340 0.000 0.000 0.249 116 L C 1.437 178.363 176.870 0.093 0.000 1.308 116 L CA -0.213 54.663 54.840 0.061 0.000 1.209 116 L CB 0.130 42.205 42.059 0.027 0.000 1.401 116 L HN 0.792 nan 8.230 nan 0.000 0.416 117 V N -1.893 118.082 119.914 0.101 0.000 2.720 117 V HA -0.200 3.920 4.120 0.000 0.000 0.256 117 V C 1.898 178.041 176.094 0.081 0.000 1.082 117 V CA 1.239 63.626 62.300 0.145 0.000 1.101 117 V CB -0.465 31.415 31.823 0.094 0.000 0.693 117 V HN 0.562 nan 8.190 nan 0.000 0.479 118 E N 0.882 121.082 120.200 0.001 0.000 2.204 118 E HA -0.105 4.245 4.350 0.000 0.000 0.195 118 E C 1.802 178.321 176.600 -0.135 0.000 0.990 118 E CA 1.058 57.431 56.400 -0.044 0.000 0.821 118 E CB -0.497 29.174 29.700 -0.047 0.000 0.750 118 E HN 0.512 nan 8.360 nan 0.000 0.477 119 L N -0.769 120.278 121.223 -0.294 0.000 2.362 119 L HA -0.050 4.290 4.340 0.000 0.000 0.219 119 L C 0.121 176.477 176.870 -0.856 0.000 1.134 119 L CA 1.210 55.648 54.840 -0.670 0.000 0.807 119 L CB -0.056 41.377 42.059 -1.042 0.000 0.927 119 L HN 0.070 nan 8.230 nan 0.000 0.447 120 F N -0.945 119.004 119.950 -0.001 0.000 2.622 120 F HA 0.379 4.906 4.527 0.000 0.000 0.338 120 F C -2.252 173.547 175.800 -0.002 0.000 1.334 120 F CA -2.355 55.644 58.000 -0.001 0.000 1.179 120 F CB 0.079 39.078 39.000 -0.002 0.000 1.471 120 F HN -0.174 nan 8.300 nan 0.000 0.576 121 P HA 0.175 nan 4.420 nan 0.000 0.272 121 P C 0.322 177.667 177.300 0.074 0.000 1.223 121 P CA -0.017 63.123 63.100 0.067 0.000 0.784 121 P CB 0.636 32.354 31.700 0.029 0.000 0.923 122 R N -2.286 118.245 120.500 0.053 0.000 3.989 122 R HA -0.111 4.229 4.340 0.000 0.000 0.377 122 R C 0.324 176.647 176.300 0.038 0.000 1.158 122 R CA 1.453 57.576 56.100 0.038 0.000 1.035 122 R CB -3.224 27.096 30.300 0.033 0.000 1.557 122 R HN 0.749 nan 8.270 nan 0.000 0.551 123 T N -3.069 111.518 114.554 0.056 0.000 2.950 123 T HA 0.865 5.215 4.350 0.000 0.000 0.288 123 T C -0.067 174.641 174.700 0.013 0.000 1.035 123 T CA -0.224 61.898 62.100 0.036 0.000 1.028 123 T CB 2.875 71.775 68.868 0.052 0.000 1.109 123 T HN 0.333 nan 8.240 nan 0.000 0.514 124 A N 1.532 124.343 122.820 -0.015 0.000 2.342 124 A HA 0.774 5.094 4.320 0.000 0.000 0.323 124 A C -0.531 177.017 177.584 -0.061 0.000 1.125 124 A CA -1.029 50.991 52.037 -0.029 0.000 0.785 124 A CB 0.529 19.514 19.000 -0.024 0.000 1.221 124 A HN 0.883 nan 8.150 nan 0.000 0.463 125 I N 2.366 122.891 120.570 -0.075 0.000 2.355 125 I HA 0.259 4.429 4.170 0.000 0.000 0.288 125 I C -1.007 175.031 176.117 -0.132 0.000 0.999 125 I CA -0.566 60.667 61.300 -0.111 0.000 1.163 125 I CB 1.744 39.669 38.000 -0.124 0.000 1.316 125 I HN 0.509 nan 8.210 nan 0.000 0.454 126 D N 6.468 126.767 120.400 -0.168 0.000 2.198 126 D HA 0.404 5.044 4.640 0.000 0.000 0.245 126 D C -0.565 175.450 176.300 -0.476 0.000 1.079 126 D CA -0.108 53.668 54.000 -0.373 0.000 0.854 126 D CB 2.406 42.954 40.800 -0.420 0.000 1.148 126 D HN 0.037 nan 8.370 nan 0.000 0.456 127 V N 3.449 123.023 119.914 -0.567 0.000 2.409 127 V HA 0.383 4.503 4.120 0.000 0.000 0.290 127 V C -0.622 175.261 176.094 -0.352 0.000 1.017 127 V CA -0.779 61.302 62.300 -0.365 0.000 0.841 127 V CB 0.496 32.225 31.823 -0.155 0.000 1.003 127 V HN 0.351 nan 8.190 nan 0.000 0.426 128 F N 1.937 121.950 119.950 0.105 0.000 2.444 128 F HA 0.617 5.144 4.527 0.000 0.000 0.342 128 F C 0.703 176.547 175.800 0.074 0.000 1.121 128 F CA -0.554 57.504 58.000 0.096 0.000 0.997 128 F CB 2.145 41.221 39.000 0.126 0.000 1.130 128 F HN 0.293 nan 8.300 nan 0.000 0.454 129 T N 3.161 117.869 114.554 0.255 0.000 2.829 129 T HA 0.378 4.728 4.350 0.000 0.000 0.280 129 T C -0.785 173.963 174.700 0.080 0.000 0.999 129 T CA -0.704 61.484 62.100 0.146 0.000 0.983 129 T CB 1.168 70.123 68.868 0.146 0.000 0.968 129 T HN 0.391 nan 8.240 nan 0.000 0.446 130 E N 2.700 122.927 120.200 0.045 0.000 2.241 130 E HA 0.342 4.692 4.350 0.000 0.000 0.263 130 E C -0.957 175.614 176.600 -0.048 0.000 0.882 130 E CA -0.695 55.700 56.400 -0.009 0.000 0.769 130 E CB 2.162 31.889 29.700 0.046 0.000 1.185 130 E HN 0.405 nan 8.360 nan 0.000 0.415 131 I N 3.610 124.087 120.570 -0.156 0.000 2.396 131 I HA 0.032 4.202 4.170 0.000 0.000 0.289 131 I C 1.428 177.500 176.117 -0.076 0.000 1.056 131 I CA 0.328 61.564 61.300 -0.107 0.000 1.365 131 I CB 0.535 38.438 38.000 -0.162 0.000 1.407 131 I HN 0.511 nan 8.210 nan 0.000 0.509 132 L N 4.942 126.176 121.223 0.018 0.000 2.298 132 L HA 0.214 4.554 4.340 0.000 0.000 0.209 132 L C 0.360 177.300 176.870 0.117 0.000 1.084 132 L CA 0.384 55.282 54.840 0.096 0.000 0.816 132 L CB -0.233 41.913 42.059 0.144 0.000 0.967 132 L HN 0.553 nan 8.230 nan 0.000 0.460 133 Q N -0.107 119.739 119.800 0.077 0.000 2.271 133 Q HA 0.625 4.965 4.340 0.000 0.000 0.268 133 Q C -1.118 174.911 176.000 0.048 0.000 1.021 133 Q CA -0.378 55.468 55.803 0.072 0.000 0.802 133 Q CB 2.843 31.630 28.738 0.081 0.000 1.282 133 Q HN 0.165 nan 8.270 nan 0.000 0.431 134 A N 1.729 124.569 122.820 0.033 0.000 2.260 134 A HA 0.493 4.813 4.320 0.000 0.000 0.314 134 A C -0.556 177.051 177.584 0.039 0.000 1.257 134 A CA -0.226 51.830 52.037 0.031 0.000 0.871 134 A CB 0.499 19.506 19.000 0.012 0.000 1.166 134 A HN 0.700 nan 8.150 nan 0.000 0.522 135 D N 1.246 121.673 120.400 0.045 0.000 2.940 135 D HA 0.476 5.116 4.640 0.000 0.000 0.366 135 D C 0.035 176.360 176.300 0.041 0.000 1.446 135 D CA 0.991 55.018 54.000 0.045 0.000 0.780 135 D CB 0.113 40.944 40.800 0.052 0.000 1.206 135 D HN 1.431 nan 8.370 nan 0.000 0.454 136 A N -0.957 121.883 122.820 0.033 0.000 2.435 136 A HA 0.343 4.664 4.320 0.000 0.000 0.686 136 A C 1.342 178.942 177.584 0.028 0.000 0.138 136 A CA 0.574 52.625 52.037 0.023 0.000 0.024 136 A CB -1.307 17.704 19.000 0.018 0.000 3.974 136 A HN 1.360 nan 8.150 nan 0.000 0.548 137 G N 0.067 108.873 108.800 0.010 0.000 2.148 137 G HA2 -0.063 3.897 3.960 0.000 0.000 0.254 137 G HA3 -0.063 3.897 3.960 0.000 0.000 0.254 137 G C 1.650 176.556 174.900 0.011 0.000 0.981 137 G CA 1.730 46.829 45.100 -0.001 0.000 0.670 137 G HN 2.563 nan 8.290 nan 0.000 0.528 138 S N 0.697 116.426 115.700 0.049 0.000 2.383 138 S HA -0.215 4.255 4.470 0.000 0.000 0.229 138 S C 2.272 176.954 174.600 0.137 0.000 1.030 138 S CA 1.653 59.918 58.200 0.108 0.000 1.002 138 S CB -0.439 62.855 63.200 0.157 0.000 0.829 138 S HN 1.061 nan 8.310 nan 0.000 0.467 139 R N 1.685 122.205 120.500 0.032 0.000 2.105 139 R HA -0.032 4.308 4.340 0.000 0.000 0.239 139 R C 2.108 178.356 176.300 -0.087 0.000 1.135 139 R CA 1.654 57.676 56.100 -0.131 0.000 0.967 139 R CB -0.808 29.323 30.300 -0.283 0.000 0.861 139 R HN 0.447 nan 8.270 nan 0.000 0.442 140 L N 0.824 121.996 121.223 -0.084 0.000 2.095 140 L HA -0.044 4.296 4.340 0.000 0.000 0.204 140 L C 2.581 179.339 176.870 -0.188 0.000 1.080 140 L CA 0.482 55.248 54.840 -0.123 0.000 0.759 140 L CB -0.243 41.746 42.059 -0.117 0.000 0.914 140 L HN -0.012 nan 8.230 nan 0.000 0.439 141 V N -0.718 119.102 119.914 -0.157 0.000 2.343 141 V HA -0.312 3.808 4.120 0.000 0.000 0.247 141 V C 2.742 178.737 176.094 -0.167 0.000 1.051 141 V CA 2.040 64.193 62.300 -0.246 0.000 1.036 141 V CB -0.555 31.253 31.823 -0.024 0.000 0.654 141 V HN 0.519 nan 8.190 nan 0.000 0.451 142 S N 0.126 115.826 115.700 -0.001 0.000 2.353 142 S HA -0.228 4.242 4.470 0.000 0.000 0.222 142 S C 2.012 176.616 174.600 0.006 0.000 1.035 142 S CA 2.125 60.371 58.200 0.078 0.000 1.025 142 S CB -0.433 62.943 63.200 0.293 0.000 0.902 142 S HN 0.419 nan 8.310 nan 0.000 0.440 143 L N 1.354 122.553 121.223 -0.041 0.000 2.042 143 L HA 0.026 4.366 4.340 0.000 0.000 0.210 143 L C 2.408 179.219 176.870 -0.099 0.000 1.076 143 L CA 2.076 56.880 54.840 -0.059 0.000 0.749 143 L CB -0.715 41.298 42.059 -0.077 0.000 0.893 143 L HN 0.435 nan 8.230 nan 0.000 0.432 144 M N -1.287 118.181 119.600 -0.221 0.000 2.132 144 M HA -0.118 4.362 4.480 0.000 0.000 0.263 144 M C 2.289 178.512 176.300 -0.128 0.000 1.065 144 M CA 1.529 56.665 55.300 -0.273 0.000 1.122 144 M CB -0.549 31.640 32.600 -0.687 0.000 1.365 144 M HN 0.431 nan 8.290 nan 0.000 0.411 145 A N 0.645 123.399 122.820 -0.109 0.000 1.902 145 A HA -0.087 4.233 4.320 0.000 0.000 0.217 145 A C 2.377 179.991 177.584 0.050 0.000 1.181 145 A CA 1.987 54.069 52.037 0.076 0.000 0.623 145 A CB -0.923 18.141 19.000 0.108 0.000 0.818 145 A HN 0.490 nan 8.150 nan 0.000 0.443 146 A N -0.681 122.149 122.820 0.018 0.000 1.865 146 A HA -0.153 4.167 4.320 0.000 0.000 0.217 146 A C 2.504 180.090 177.584 0.003 0.000 1.191 146 A CA 2.344 54.387 52.037 0.010 0.000 0.623 146 A CB -1.207 17.798 19.000 0.008 0.000 0.826 146 A HN 0.642 nan 8.150 nan 0.000 0.444 147 S N -0.581 115.121 115.700 0.003 0.000 2.374 147 S HA -0.164 4.306 4.470 0.000 0.000 0.227 147 S C 1.909 176.528 174.600 0.031 0.000 1.037 147 S CA 1.784 59.993 58.200 0.015 0.000 1.024 147 S CB -0.494 62.716 63.200 0.018 0.000 0.861 147 S HN 0.454 nan 8.310 nan 0.000 0.456 148 L N 0.715 121.968 121.223 0.050 0.000 2.156 148 L HA 0.087 4.427 4.340 0.000 0.000 0.208 148 L C 2.851 179.741 176.870 0.033 0.000 1.095 148 L CA 0.979 55.856 54.840 0.062 0.000 0.770 148 L CB -0.530 41.597 42.059 0.114 0.000 0.914 148 L HN 0.406 nan 8.230 nan 0.000 0.439 149 A N -0.124 122.709 122.820 0.021 0.000 1.969 149 A HA -0.109 4.211 4.320 0.000 0.000 0.218 149 A C 2.226 179.788 177.584 -0.037 0.000 1.169 149 A CA 1.156 53.186 52.037 -0.013 0.000 0.635 149 A CB -0.511 18.475 19.000 -0.024 0.000 0.810 149 A HN 0.341 nan 8.150 nan 0.000 0.445 150 L N -0.863 120.344 121.223 -0.027 0.000 2.056 150 L HA -0.156 4.184 4.340 0.000 0.000 0.207 150 L C 3.080 179.939 176.870 -0.018 0.000 1.078 150 L CA 1.054 55.874 54.840 -0.034 0.000 0.749 150 L CB -0.466 41.581 42.059 -0.021 0.000 0.901 150 L HN 0.410 nan 8.230 nan 0.000 0.433 151 A N -0.289 122.532 122.820 0.002 0.000 1.933 151 A HA -0.285 4.035 4.320 0.000 0.000 0.218 151 A C 1.959 179.544 177.584 0.001 0.000 1.175 151 A CA 2.083 54.126 52.037 0.010 0.000 0.628 151 A CB -0.648 18.364 19.000 0.021 0.000 0.814 151 A HN 0.423 nan 8.150 nan 0.000 0.444 152 D N -0.230 120.166 120.400 -0.006 0.000 2.178 152 D HA -0.014 4.626 4.640 0.000 0.000 0.201 152 D C 1.790 178.074 176.300 -0.028 0.000 0.980 152 D CA 1.358 55.350 54.000 -0.013 0.000 0.842 152 D CB -0.128 40.663 40.800 -0.015 0.000 0.948 152 D HN 0.359 nan 8.370 nan 0.000 0.472 153 A N -0.887 121.907 122.820 -0.043 0.000 2.208 153 A HA 0.414 4.734 4.320 0.000 0.000 0.209 153 A C 1.784 179.344 177.584 -0.040 0.000 1.161 153 A CA 0.950 52.951 52.037 -0.060 0.000 0.782 153 A CB -0.465 18.477 19.000 -0.097 0.000 0.816 153 A HN 0.411 nan 8.150 nan 0.000 0.477 154 G N -0.685 108.105 108.800 -0.016 0.000 2.160 154 G HA2 -0.226 3.734 3.960 0.000 0.000 0.244 154 G HA3 -0.226 3.734 3.960 0.000 0.000 0.244 154 G C 0.028 174.944 174.900 0.027 0.000 1.022 154 G CA 0.274 45.379 45.100 0.009 0.000 0.741 154 G HN 0.466 nan 8.290 nan 0.000 0.508 155 I N 1.672 122.247 120.570 0.009 0.000 2.396 155 I HA 0.239 4.409 4.170 0.000 0.000 0.289 155 I C -1.662 174.511 176.117 0.093 0.000 1.056 155 I CA -2.156 59.167 61.300 0.039 0.000 1.365 155 I CB 1.090 39.068 38.000 -0.037 0.000 1.407 155 I HN -0.109 nan 8.210 nan 0.000 0.509 156 P HA 0.167 nan 4.420 nan 0.000 0.263 156 P C -0.829 176.531 177.300 0.101 0.000 1.195 156 P CA 0.349 63.521 63.100 0.121 0.000 0.762 156 P CB 0.460 32.237 31.700 0.128 0.000 0.799 157 M N 2.000 121.641 119.600 0.068 0.000 2.593 157 M HA 0.385 4.865 4.480 0.000 0.000 0.290 157 M C 1.353 177.681 176.300 0.047 0.000 1.244 157 M CA -0.809 54.525 55.300 0.057 0.000 0.857 157 M CB 2.643 35.275 32.600 0.053 0.000 1.738 157 M HN 0.158 nan 8.290 nan 0.000 0.461 158 R N 0.342 120.865 120.500 0.039 0.000 2.091 158 R HA -0.059 4.281 4.340 0.000 0.000 0.238 158 R C -0.053 176.273 176.300 0.044 0.000 1.136 158 R CA 1.338 57.458 56.100 0.033 0.000 0.959 158 R CB -0.018 30.296 30.300 0.023 0.000 0.856 158 R HN 0.604 nan 8.270 nan 0.000 0.437 159 D N -2.500 117.932 120.400 0.054 0.000 2.710 159 D HA 0.216 4.856 4.640 0.000 0.000 0.276 159 D C -1.197 175.163 176.300 0.100 0.000 1.267 159 D CA -0.575 53.476 54.000 0.085 0.000 0.772 159 D CB 0.831 41.664 40.800 0.054 0.000 1.299 159 D HN -0.172 nan 8.370 nan 0.000 0.421 160 L N 0.931 122.259 121.223 0.175 0.000 2.464 160 L HA 0.428 4.768 4.340 0.000 0.000 0.264 160 L C 0.332 177.282 176.870 0.133 0.000 1.199 160 L CA -0.445 54.498 54.840 0.171 0.000 0.818 160 L CB 0.396 42.598 42.059 0.238 0.000 1.102 160 L HN 0.335 nan 8.230 nan 0.000 0.473 161 I N 1.241 121.862 120.570 0.086 0.000 2.377 161 I HA 0.512 4.682 4.170 0.000 0.000 0.293 161 I C -0.109 176.032 176.117 0.040 0.000 0.987 161 I CA -0.275 61.046 61.300 0.035 0.000 1.185 161 I CB 1.770 39.772 38.000 0.002 0.000 1.341 161 I HN 0.602 nan 8.210 nan 0.000 0.455 162 A N 4.514 127.346 122.820 0.020 0.000 2.371 162 A HA 0.935 5.255 4.320 0.000 0.000 0.311 162 A C -0.375 177.193 177.584 -0.027 0.000 1.068 162 A CA -0.504 51.545 52.037 0.020 0.000 0.744 162 A CB 1.686 20.742 19.000 0.094 0.000 1.239 162 A HN 0.824 nan 8.150 nan 0.000 0.435 163 G N -0.313 108.455 108.800 -0.054 0.000 2.690 163 G HA2 0.774 4.734 3.960 0.000 0.000 0.293 163 G HA3 0.774 4.734 3.960 0.000 0.000 0.293 163 G C -1.123 173.747 174.900 -0.051 0.000 1.399 163 G CA -0.051 45.014 45.100 -0.059 0.000 0.890 163 G HN 1.855 nan 8.290 nan 0.000 0.485 164 V N -2.100 117.786 119.914 -0.046 0.000 3.012 164 V HA 0.874 4.994 4.120 0.000 0.000 0.307 164 V C 0.120 176.179 176.094 -0.059 0.000 1.166 164 V CA -1.086 61.194 62.300 -0.034 0.000 0.974 164 V CB 1.268 33.087 31.823 -0.006 0.000 1.040 164 V HN 1.711 nan 8.190 nan 0.000 0.428 165 A N 2.331 125.121 122.820 -0.050 0.000 2.354 165 A HA 0.728 5.048 4.320 0.000 0.000 0.281 165 A C -0.169 177.391 177.584 -0.039 0.000 1.174 165 A CA -0.290 51.709 52.037 -0.063 0.000 0.828 165 A CB 0.833 19.804 19.000 -0.049 0.000 1.099 165 A HN 1.551 nan 8.150 nan 0.000 0.516 166 V N 2.794 122.676 119.914 -0.053 0.000 2.834 166 V HA 0.918 5.039 4.120 0.000 0.000 0.313 166 V C 0.603 176.687 176.094 -0.016 0.000 1.060 166 V CA 0.722 63.010 62.300 -0.021 0.000 0.989 166 V CB 1.911 33.727 31.823 -0.011 0.000 1.041 166 V HN 1.394 nan 8.190 nan 0.000 0.459 167 G N 3.363 112.167 108.800 0.008 0.000 2.619 167 G HA2 0.506 4.466 3.960 0.000 0.000 0.305 167 G HA3 0.506 4.466 3.960 0.000 0.000 0.305 167 G C -1.774 173.145 174.900 0.032 0.000 1.330 167 G CA -0.729 44.381 45.100 0.017 0.000 0.789 167 G HN 0.746 nan 8.290 nan 0.000 0.487 168 K N -0.379 120.044 120.400 0.038 0.000 2.426 168 K HA 0.679 4.999 4.320 0.000 0.000 0.254 168 K C 0.450 177.080 176.600 0.049 0.000 0.936 168 K CA -0.248 56.065 56.287 0.044 0.000 0.801 168 K CB 1.837 34.366 32.500 0.048 0.000 1.139 168 K HN 0.599 nan 8.250 nan 0.000 0.424 169 A N 3.121 125.970 122.820 0.048 0.000 2.265 169 A HA 0.184 4.504 4.320 0.000 0.000 0.226 169 A C -0.083 177.532 177.584 0.052 0.000 1.937 169 A CA 0.454 52.524 52.037 0.055 0.000 0.771 169 A CB -0.021 19.009 19.000 0.050 0.000 1.421 169 A HN 0.707 nan 8.150 nan 0.000 0.570 170 D N -0.630 119.793 120.400 0.039 0.000 2.930 170 D HA 0.437 5.077 4.640 0.000 0.000 0.304 170 D C 0.694 177.011 176.300 0.029 0.000 1.298 170 D CA 0.799 54.818 54.000 0.032 0.000 0.949 170 D CB 0.140 40.953 40.800 0.021 0.000 1.013 170 D HN 0.735 nan 8.370 nan 0.000 0.510 171 G N -0.160 108.661 108.800 0.034 0.000 2.184 171 G HA2 -0.282 3.678 3.960 0.000 0.000 0.264 171 G HA3 -0.282 3.678 3.960 0.000 0.000 0.264 171 G C 0.397 175.316 174.900 0.032 0.000 0.975 171 G CA 0.243 45.363 45.100 0.032 0.000 0.642 171 G HN 0.396 nan 8.290 nan 0.000 0.536 172 V N 1.662 121.595 119.914 0.032 0.000 2.398 172 V HA 0.539 4.660 4.120 0.000 0.000 0.286 172 V C 0.834 176.949 176.094 0.033 0.000 1.026 172 V CA -0.799 61.519 62.300 0.030 0.000 0.868 172 V CB 1.713 33.551 31.823 0.026 0.000 0.982 172 V HN 0.301 nan 8.190 nan 0.000 0.443 173 I N 6.541 127.131 120.570 0.033 0.000 2.471 173 I HA 0.331 4.501 4.170 0.000 0.000 0.286 173 I C 0.054 176.190 176.117 0.030 0.000 1.079 173 I CA 0.378 61.699 61.300 0.034 0.000 1.398 173 I CB 0.439 38.460 38.000 0.035 0.000 1.403 173 I HN 0.595 nan 8.210 nan 0.000 0.530 174 I N 4.578 125.166 120.570 0.031 0.000 2.892 174 I HA 0.621 4.791 4.170 0.000 0.000 0.306 174 I C -1.312 174.822 176.117 0.028 0.000 1.078 174 I CA -1.196 60.123 61.300 0.030 0.000 1.032 174 I CB 2.150 40.171 38.000 0.034 0.000 1.229 174 I HN 0.317 nan 8.210 nan 0.000 0.435 175 L N 3.766 125.008 121.223 0.031 0.000 2.305 175 L HA 0.584 4.924 4.340 0.000 0.000 0.284 175 L C -0.880 176.012 176.870 0.036 0.000 1.013 175 L CA 0.386 55.244 54.840 0.030 0.000 0.819 175 L CB 1.033 43.113 42.059 0.034 0.000 1.227 175 L HN 0.824 nan 8.230 nan 0.000 0.417 176 D N 3.823 124.240 120.400 0.029 0.000 4.520 176 D HA -0.160 4.480 4.640 0.000 0.000 0.245 176 D C -1.275 175.048 176.300 0.039 0.000 1.068 176 D CA 0.637 54.658 54.000 0.035 0.000 1.211 176 D CB -0.329 40.505 40.800 0.055 0.000 0.818 176 D HN 0.529 nan 8.370 nan 0.000 0.392 177 L N 2.603 123.843 121.223 0.029 0.000 2.417 177 L HA 0.340 4.680 4.340 0.000 0.000 0.268 177 L C 1.546 178.441 176.870 0.041 0.000 1.158 177 L CA -0.528 54.332 54.840 0.033 0.000 0.819 177 L CB 0.549 42.621 42.059 0.023 0.000 1.112 177 L HN 0.355 nan 8.230 nan 0.000 0.458 178 N N 0.720 119.449 118.700 0.049 0.000 2.399 178 N HA -0.054 4.686 4.740 0.000 0.000 0.250 178 N C 0.888 176.428 175.510 0.049 0.000 1.272 178 N CA -0.258 52.824 53.050 0.054 0.000 0.928 178 N CB 0.922 39.449 38.487 0.067 0.000 1.158 178 N HN 0.605 nan 8.380 nan 0.000 0.463 179 E N 0.208 120.437 120.200 0.049 0.000 2.070 179 E HA -0.228 4.122 4.350 0.000 0.000 0.197 179 E C 1.175 177.809 176.600 0.057 0.000 1.004 179 E CA 2.065 58.487 56.400 0.037 0.000 0.805 179 E CB -0.140 29.584 29.700 0.040 0.000 0.744 179 E HN 0.620 nan 8.360 nan 0.000 0.451 180 T N 0.404 115.023 114.554 0.108 0.000 2.684 180 T HA -0.191 4.160 4.350 0.000 0.000 0.267 180 T C 1.648 176.485 174.700 0.228 0.000 1.036 180 T CA 1.755 63.981 62.100 0.209 0.000 1.148 180 T CB -0.375 68.605 68.868 0.188 0.000 0.863 180 T HN 0.308 nan 8.240 nan 0.000 0.436 181 E N 0.548 120.832 120.200 0.139 0.000 2.106 181 E HA -0.135 4.215 4.350 0.000 0.000 0.192 181 E C 2.168 178.817 176.600 0.081 0.000 0.984 181 E CA 0.859 57.331 56.400 0.120 0.000 0.806 181 E CB -0.108 29.640 29.700 0.080 0.000 0.750 181 E HN 0.326 nan 8.360 nan 0.000 0.458 182 D N 0.546 120.969 120.400 0.038 0.000 2.104 182 D HA -0.190 4.450 4.640 0.000 0.000 0.194 182 D C 1.930 178.194 176.300 -0.061 0.000 0.994 182 D CA 1.138 55.133 54.000 -0.010 0.000 0.830 182 D CB 0.012 40.799 40.800 -0.022 0.000 0.959 182 D HN 0.106 nan 8.370 nan 0.000 0.452 183 M N -1.541 117.986 119.600 -0.121 0.000 2.132 183 M HA -0.085 4.396 4.480 0.000 0.000 0.263 183 M C 1.267 177.302 176.300 -0.442 0.000 1.065 183 M CA 1.517 56.594 55.300 -0.372 0.000 1.122 183 M CB -0.013 32.238 32.600 -0.581 0.000 1.365 183 M HN 0.075 nan 8.290 nan 0.000 0.411 184 W N -0.425 120.878 121.300 0.006 0.000 3.103 184 W HA 0.383 5.043 4.660 0.000 0.000 0.325 184 W C 1.138 177.661 176.519 0.006 0.000 1.170 184 W CA -0.363 56.986 57.345 0.006 0.000 1.712 184 W CB -0.346 29.118 29.460 0.007 0.000 1.068 184 W HN 0.125 nan 8.180 nan 0.000 0.592 185 G N 0.750 109.655 108.800 0.175 0.000 2.634 185 G HA2 0.113 4.073 3.960 0.000 0.000 0.255 185 G HA3 0.113 4.073 3.960 0.000 0.000 0.255 185 G C 0.287 175.235 174.900 0.079 0.000 1.205 185 G CA -0.228 44.941 45.100 0.115 0.000 0.884 185 G HN 0.098 nan 8.290 nan 0.000 0.549 186 E N -0.414 119.826 120.200 0.066 0.000 2.230 186 E HA 0.335 4.685 4.350 0.000 0.000 0.192 186 E C 1.033 177.653 176.600 0.034 0.000 0.987 186 E CA 1.069 57.499 56.400 0.050 0.000 0.841 186 E CB 0.392 30.122 29.700 0.049 0.000 0.783 186 E HN 0.593 nan 8.360 nan 0.000 0.481 187 A N 0.324 123.163 122.820 0.032 0.000 2.572 187 A HA 0.586 4.906 4.320 0.000 0.000 0.295 187 A C -1.759 175.831 177.584 0.010 0.000 1.072 187 A CA -0.735 51.315 52.037 0.022 0.000 0.691 187 A CB 1.653 20.674 19.000 0.035 0.000 1.291 187 A HN -0.041 nan 8.150 nan 0.000 0.404 188 D N 1.097 121.492 120.400 -0.008 0.000 2.602 188 D HA 0.440 5.080 4.640 0.000 0.000 0.245 188 D C -1.136 175.132 176.300 -0.054 0.000 1.325 188 D CA 0.025 54.008 54.000 -0.027 0.000 0.952 188 D CB 1.110 41.890 40.800 -0.032 0.000 1.317 188 D HN 0.496 nan 8.370 nan 0.000 0.577 189 M N 5.679 125.231 119.600 -0.081 0.000 2.066 189 M HA 0.373 4.853 4.480 0.000 0.000 0.264 189 M C -2.727 173.431 176.300 -0.236 0.000 0.886 189 M CA -1.758 53.446 55.300 -0.161 0.000 0.810 189 M CB 1.668 34.184 32.600 -0.140 0.000 1.451 189 M HN 0.048 nan 8.290 nan 0.000 0.373 190 P HA 0.228 nan 4.420 nan 0.000 0.271 190 P C -1.087 176.009 177.300 -0.340 0.000 1.226 190 P CA 0.379 63.351 63.100 -0.215 0.000 0.765 190 P CB 0.591 32.197 31.700 -0.157 0.000 0.835 191 I N 2.403 122.803 120.570 -0.283 0.000 2.608 191 I HA 0.688 4.858 4.170 0.000 0.000 0.295 191 I C -0.212 175.849 176.117 -0.093 0.000 1.049 191 I CA -0.905 60.232 61.300 -0.271 0.000 1.063 191 I CB 2.358 40.198 38.000 -0.266 0.000 1.248 191 I HN 0.302 nan 8.210 nan 0.000 0.424 192 A N 7.226 130.030 122.820 -0.027 0.000 2.486 192 A HA 0.958 5.278 4.320 0.000 0.000 0.300 192 A C -0.842 176.758 177.584 0.027 0.000 1.048 192 A CA -0.604 51.426 52.037 -0.013 0.000 0.696 192 A CB 1.746 20.723 19.000 -0.038 0.000 1.278 192 A HN 0.690 nan 8.150 nan 0.000 0.405 193 M N 1.496 121.095 119.600 -0.001 0.000 2.658 193 M HA 0.527 5.007 4.480 0.000 0.000 0.295 193 M C -0.783 175.480 176.300 -0.061 0.000 1.248 193 M CA -0.514 54.779 55.300 -0.013 0.000 0.843 193 M CB 2.109 34.692 32.600 -0.027 0.000 1.749 193 M HN 0.603 nan 8.290 nan 0.000 0.464 194 M N 2.019 121.579 119.600 -0.067 0.000 2.435 194 M HA 0.233 4.713 4.480 0.000 0.000 0.344 194 M C -1.937 174.235 176.300 -0.215 0.000 1.329 194 M CA -1.582 53.652 55.300 -0.110 0.000 1.320 194 M CB 0.383 32.956 32.600 -0.045 0.000 1.309 194 M HN 0.276 nan 8.290 nan 0.000 0.451 195 P HA -0.089 nan 4.420 nan 0.000 0.217 195 P C 1.126 178.188 177.300 -0.397 0.000 1.150 195 P CA 1.233 64.015 63.100 -0.529 0.000 0.832 195 P CB 0.264 31.361 31.700 -1.005 0.000 0.787 196 S N -0.817 114.654 115.700 -0.382 0.000 2.402 196 S HA -0.036 4.434 4.470 0.000 0.000 0.229 196 S C 1.586 176.144 174.600 -0.069 0.000 1.021 196 S CA 1.006 59.139 58.200 -0.110 0.000 0.974 196 S CB -0.832 62.391 63.200 0.038 0.000 0.800 196 S HN 0.141 nan 8.310 nan 0.000 0.484 197 L N 0.791 121.967 121.223 -0.079 0.000 2.567 197 L HA 0.232 4.572 4.340 0.000 0.000 0.225 197 L C -0.037 176.803 176.870 -0.048 0.000 1.119 197 L CA -0.038 54.775 54.840 -0.045 0.000 0.871 197 L CB -0.604 41.438 42.059 -0.029 0.000 1.036 197 L HN 0.262 nan 8.230 nan 0.000 0.459 198 N N 0.557 119.212 118.700 -0.074 0.000 2.716 198 N HA -0.192 4.548 4.740 0.000 0.000 0.250 198 N C -0.413 175.082 175.510 -0.025 0.000 1.033 198 N CA 0.246 53.259 53.050 -0.061 0.000 0.727 198 N CB -0.568 37.884 38.487 -0.059 0.000 0.950 198 N HN 0.317 nan 8.380 nan 0.000 0.541 199 Q N 0.556 120.343 119.800 -0.021 0.000 2.333 199 Q HA 0.390 4.730 4.340 0.000 0.000 0.265 199 Q C -0.314 175.707 176.000 0.034 0.000 0.989 199 Q CA -0.531 55.278 55.803 0.009 0.000 0.842 199 Q CB 2.103 30.841 28.738 0.000 0.000 1.262 199 Q HN 0.084 nan 8.270 nan 0.000 0.451 200 V N 2.515 122.477 119.914 0.080 0.000 2.530 200 V HA 0.119 4.239 4.120 0.000 0.000 0.282 200 V C 1.132 177.280 176.094 0.091 0.000 1.048 200 V CA 0.322 62.700 62.300 0.130 0.000 0.997 200 V CB 1.321 33.286 31.823 0.237 0.000 0.987 200 V HN 0.847 nan 8.190 nan 0.000 0.477 201 T N 4.271 118.871 114.554 0.078 0.000 3.038 201 T HA 0.311 4.661 4.350 0.000 0.000 0.244 201 T C 0.144 174.874 174.700 0.049 0.000 1.016 201 T CA 0.349 62.476 62.100 0.046 0.000 1.098 201 T CB 0.108 68.988 68.868 0.020 0.000 0.954 201 T HN 0.403 nan 8.240 nan 0.000 0.469 202 L N 0.868 122.128 121.223 0.062 0.000 2.408 202 L HA 0.692 5.032 4.340 0.000 0.000 0.268 202 L C -2.067 174.870 176.870 0.111 0.000 0.986 202 L CA -1.051 53.818 54.840 0.049 0.000 0.820 202 L CB 2.261 44.309 42.059 -0.018 0.000 1.303 202 L HN 0.161 nan 8.230 nan 0.000 0.411 203 F N 3.847 123.771 119.950 -0.042 0.000 2.787 203 F HA 0.471 4.998 4.527 0.000 0.000 0.340 203 F C -1.005 174.760 175.800 -0.059 0.000 1.232 203 F CA -0.124 57.843 58.000 -0.054 0.000 1.051 203 F CB 1.503 40.465 39.000 -0.063 0.000 1.330 203 F HN 0.483 nan 8.300 nan 0.000 0.522 204 Q N 4.860 124.595 119.800 -0.108 0.000 2.389 204 Q HA 0.682 5.022 4.340 0.000 0.000 0.277 204 Q C -2.015 173.928 176.000 -0.094 0.000 1.082 204 Q CA -1.284 54.503 55.803 -0.026 0.000 0.810 204 Q CB 3.540 32.242 28.738 -0.059 0.000 1.374 204 Q HN 0.610 nan 8.270 nan 0.000 0.422 205 L N 2.230 123.450 121.223 -0.005 0.000 2.439 205 L HA 0.515 4.855 4.340 0.000 0.000 0.270 205 L C -1.846 175.014 176.870 -0.017 0.000 0.972 205 L CA -0.199 54.633 54.840 -0.014 0.000 0.836 205 L CB 1.725 43.811 42.059 0.044 0.000 1.255 205 L HN 0.742 nan 8.230 nan 0.000 0.404 206 N N 3.748 122.431 118.700 -0.028 0.000 2.372 206 N HA 0.941 5.681 4.740 0.000 0.000 0.291 206 N C 0.079 175.579 175.510 -0.017 0.000 1.024 206 N CA 0.041 53.076 53.050 -0.025 0.000 0.873 206 N CB 2.186 40.651 38.487 -0.035 0.000 1.206 206 N HN 1.022 nan 8.380 nan 0.000 0.486 207 G N 0.105 108.898 108.800 -0.012 0.000 2.301 207 G HA2 0.153 4.113 3.960 0.000 0.000 0.194 207 G HA3 0.153 4.113 3.960 0.000 0.000 0.194 207 G C -1.295 173.607 174.900 0.004 0.000 1.266 207 G CA -0.313 44.786 45.100 -0.002 0.000 1.210 207 G HN 0.929 nan 8.290 nan 0.000 0.524 208 S N -0.490 115.220 115.700 0.015 0.000 2.543 208 S HA 0.784 5.255 4.470 0.000 0.000 0.271 208 S C -0.651 173.970 174.600 0.034 0.000 1.148 208 S CA -0.269 57.941 58.200 0.017 0.000 0.914 208 S CB 0.956 64.165 63.200 0.016 0.000 1.096 208 S HN 0.754 nan 8.310 nan 0.000 0.471 209 M N 2.569 122.191 119.600 0.037 0.000 2.465 209 M HA 0.319 4.799 4.480 0.000 0.000 0.284 209 M C -0.403 175.932 176.300 0.058 0.000 1.212 209 M CA -0.689 54.651 55.300 0.066 0.000 0.910 209 M CB 2.533 35.204 32.600 0.118 0.000 1.725 209 M HN 0.747 nan 8.290 nan 0.000 0.477 210 T N -1.776 112.822 114.554 0.073 0.000 2.882 210 T HA 0.366 4.716 4.350 0.000 0.000 0.287 210 T C -2.259 172.511 174.700 0.117 0.000 1.014 210 T CA -1.451 60.690 62.100 0.068 0.000 1.049 210 T CB 0.807 69.712 68.868 0.060 0.000 1.001 210 T HN 0.331 nan 8.240 nan 0.000 0.525 211 P HA -0.112 nan 4.420 nan 0.000 0.216 211 P C 1.067 178.520 177.300 0.256 0.000 1.154 211 P CA 1.071 64.278 63.100 0.179 0.000 0.865 211 P CB 0.019 31.783 31.700 0.106 0.000 0.789 212 D N -0.569 119.924 120.400 0.155 0.000 2.084 212 D HA -0.160 4.480 4.640 0.000 0.000 0.194 212 D C 1.929 178.304 176.300 0.125 0.000 0.990 212 D CA 1.173 55.246 54.000 0.123 0.000 0.826 212 D CB -0.565 40.283 40.800 0.079 0.000 0.971 212 D HN 0.303 nan 8.370 nan 0.000 0.453 213 E N -0.362 119.915 120.200 0.129 0.000 2.085 213 E HA -0.181 4.169 4.350 0.000 0.000 0.194 213 E C 1.957 178.653 176.600 0.159 0.000 0.994 213 E CA 0.575 57.046 56.400 0.119 0.000 0.801 213 E CB -0.247 29.518 29.700 0.107 0.000 0.743 213 E HN 0.268 nan 8.360 nan 0.000 0.453 214 F N 1.754 121.744 119.950 0.067 0.000 2.095 214 F HA -0.208 4.319 4.527 0.000 0.000 0.298 214 F C 2.242 178.135 175.800 0.155 0.000 1.104 214 F CA 1.653 59.705 58.000 0.087 0.000 1.232 214 F CB -0.099 38.938 39.000 0.063 0.000 0.987 214 F HN -0.223 nan 8.300 nan 0.000 0.475 215 R N -0.078 120.375 120.500 -0.078 0.000 2.081 215 R HA -0.156 4.184 4.340 0.000 0.000 0.235 215 R C 2.394 178.667 176.300 -0.045 0.000 1.131 215 R CA 1.907 57.928 56.100 -0.132 0.000 0.960 215 R CB -0.392 29.927 30.300 0.033 0.000 0.856 215 R HN 0.470 nan 8.270 nan 0.000 0.436 216 Q N -0.452 119.350 119.800 0.004 0.000 2.050 216 Q HA -0.152 4.188 4.340 0.000 0.000 0.202 216 Q C 2.186 178.194 176.000 0.015 0.000 0.980 216 Q CA 1.752 57.561 55.803 0.010 0.000 0.840 216 Q CB -0.179 28.575 28.738 0.027 0.000 0.898 216 Q HN 0.371 nan 8.270 nan 0.000 0.424 217 A N 0.675 123.511 122.820 0.027 0.000 1.908 217 A HA -0.213 4.107 4.320 0.000 0.000 0.218 217 A C 1.890 179.521 177.584 0.078 0.000 1.181 217 A CA 1.208 53.268 52.037 0.039 0.000 0.627 217 A CB -0.811 18.216 19.000 0.045 0.000 0.818 217 A HN 0.426 nan 8.150 nan 0.000 0.445 218 F N 1.519 121.359 119.950 -0.182 0.000 2.095 218 F HA -0.177 4.351 4.527 0.000 0.000 0.298 218 F C 1.793 177.528 175.800 -0.108 0.000 1.104 218 F CA 1.785 59.678 58.000 -0.179 0.000 1.232 218 F CB -0.710 38.070 39.000 -0.367 0.000 0.987 218 F HN 0.284 nan 8.300 nan 0.000 0.475 219 D N 0.089 120.455 120.400 -0.057 0.000 2.123 219 D HA -0.183 4.457 4.640 0.000 0.000 0.196 219 D C 2.346 178.608 176.300 -0.064 0.000 0.992 219 D CA 1.149 55.073 54.000 -0.127 0.000 0.833 219 D CB -0.631 40.114 40.800 -0.091 0.000 0.954 219 D HN 0.296 nan 8.370 nan 0.000 0.455 220 L N 0.763 121.977 121.223 -0.015 0.000 2.093 220 L HA -0.022 4.318 4.340 0.000 0.000 0.208 220 L C 2.110 178.984 176.870 0.006 0.000 1.085 220 L CA 1.412 56.252 54.840 -0.001 0.000 0.755 220 L CB -0.628 41.439 42.059 0.013 0.000 0.904 220 L HN -0.045 nan 8.230 nan 0.000 0.435 221 A N -1.291 121.545 122.820 0.027 0.000 1.933 221 A HA -0.142 4.178 4.320 0.000 0.000 0.218 221 A C 2.248 179.838 177.584 0.010 0.000 1.175 221 A CA 1.888 53.946 52.037 0.034 0.000 0.628 221 A CB -0.981 18.070 19.000 0.085 0.000 0.814 221 A HN 0.286 nan 8.150 nan 0.000 0.444 222 V N 0.418 120.317 119.914 -0.024 0.000 2.358 222 V HA -0.272 3.848 4.120 0.000 0.000 0.246 222 V C 2.426 178.494 176.094 -0.043 0.000 1.047 222 V CA 2.301 64.563 62.300 -0.062 0.000 1.035 222 V CB -0.670 31.066 31.823 -0.145 0.000 0.658 222 V HN 0.570 nan 8.190 nan 0.000 0.452 223 K N 0.409 120.789 120.400 -0.033 0.000 2.057 223 K HA -0.091 4.229 4.320 0.000 0.000 0.207 223 K C 2.299 178.897 176.600 -0.003 0.000 1.049 223 K CA 1.494 57.771 56.287 -0.016 0.000 0.931 223 K CB -0.678 31.817 32.500 -0.009 0.000 0.714 223 K HN 0.535 nan 8.250 nan 0.000 0.440 224 G N 1.988 110.789 108.800 0.002 0.000 2.433 224 G HA2 -0.237 3.723 3.960 0.000 0.000 0.216 224 G HA3 -0.237 3.723 3.960 0.000 0.000 0.216 224 G C 1.575 176.476 174.900 0.001 0.000 1.186 224 G CA 0.686 45.791 45.100 0.008 0.000 0.779 224 G HN 0.121 nan 8.290 nan 0.000 0.543 225 I N 1.118 121.688 120.570 0.000 0.000 2.194 225 I HA -0.223 3.947 4.170 0.000 0.000 0.246 225 I C 2.504 178.635 176.117 0.023 0.000 1.093 225 I CA 0.997 62.298 61.300 0.003 0.000 1.355 225 I CB -0.164 37.826 38.000 -0.018 0.000 1.046 225 I HN 0.086 nan 8.210 nan 0.000 0.413 226 N N 0.662 119.368 118.700 0.010 0.000 2.223 226 N HA -0.124 4.616 4.740 0.000 0.000 0.185 226 N C 1.851 177.399 175.510 0.063 0.000 1.016 226 N CA 1.373 54.454 53.050 0.051 0.000 0.863 226 N CB -0.228 38.271 38.487 0.020 0.000 0.983 226 N HN 0.393 nan 8.380 nan 0.000 0.429 227 I N 0.607 121.175 120.570 -0.003 0.000 2.286 227 I HA -0.152 4.018 4.170 0.000 0.000 0.245 227 I C 1.941 177.974 176.117 -0.140 0.000 1.104 227 I CA 0.641 61.891 61.300 -0.083 0.000 1.397 227 I CB -0.115 37.813 38.000 -0.121 0.000 1.072 227 I HN -0.005 nan 8.210 nan 0.000 0.417 228 I N -0.149 120.374 120.570 -0.077 0.000 2.208 228 I HA -0.354 3.816 4.170 0.000 0.000 0.245 228 I C 2.612 178.762 176.117 0.056 0.000 1.097 228 I CA 1.559 62.842 61.300 -0.030 0.000 1.363 228 I CB -0.501 37.537 38.000 0.063 0.000 1.051 228 I HN 0.212 nan 8.210 nan 0.000 0.413 229 Y N 2.332 122.607 120.300 -0.042 0.000 2.165 229 Y HA -0.296 4.254 4.550 0.000 0.000 0.286 229 Y C 2.417 178.297 175.900 -0.033 0.000 1.155 229 Y CA 1.619 59.706 58.100 -0.022 0.000 1.164 229 Y CB -0.545 37.903 38.460 -0.021 0.000 0.978 229 Y HN 0.225 nan 8.280 nan 0.000 0.513 230 N N 0.264 118.909 118.700 -0.092 0.000 2.166 230 N HA -0.169 4.571 4.740 0.000 0.000 0.186 230 N C 1.951 177.358 175.510 -0.171 0.000 1.019 230 N CA 1.640 54.585 53.050 -0.175 0.000 0.856 230 N CB -0.469 37.963 38.487 -0.092 0.000 0.993 230 N HN 0.416 nan 8.380 nan 0.000 0.426 231 L N 1.351 122.480 121.223 -0.157 0.000 2.093 231 L HA -0.095 4.245 4.340 0.000 0.000 0.208 231 L C 2.215 179.011 176.870 -0.123 0.000 1.085 231 L CA 1.006 55.753 54.840 -0.156 0.000 0.755 231 L CB -0.344 41.582 42.059 -0.221 0.000 0.904 231 L HN 0.140 nan 8.230 nan 0.000 0.435 232 E N -0.076 120.074 120.200 -0.083 0.000 2.051 232 E HA -0.216 4.134 4.350 0.000 0.000 0.192 232 E C 2.368 178.905 176.600 -0.105 0.000 0.991 232 E CA 0.885 57.263 56.400 -0.038 0.000 0.799 232 E CB -0.089 29.640 29.700 0.048 0.000 0.748 232 E HN 0.337 nan 8.360 nan 0.000 0.449 233 R N 0.671 121.042 120.500 -0.215 0.000 2.103 233 R HA -0.194 4.146 4.340 0.000 0.000 0.242 233 R C 2.310 178.536 176.300 -0.124 0.000 1.142 233 R CA 1.458 57.429 56.100 -0.215 0.000 0.960 233 R CB -0.229 29.879 30.300 -0.321 0.000 0.858 233 R HN 0.098 nan 8.270 nan 0.000 0.439 234 E N 0.454 120.587 120.200 -0.112 0.000 2.106 234 E HA -0.071 4.279 4.350 0.000 0.000 0.192 234 E C 1.706 178.274 176.600 -0.054 0.000 0.984 234 E CA 1.408 57.765 56.400 -0.072 0.000 0.806 234 E CB -0.162 29.499 29.700 -0.064 0.000 0.750 234 E HN 0.307 nan 8.360 nan 0.000 0.458 235 A N 0.282 123.062 122.820 -0.067 0.000 1.978 235 A HA -0.156 4.164 4.320 0.000 0.000 0.220 235 A C 2.091 179.661 177.584 -0.023 0.000 1.170 235 A CA 1.352 53.357 52.037 -0.054 0.000 0.636 235 A CB -0.662 18.294 19.000 -0.075 0.000 0.810 235 A HN 0.344 nan 8.150 nan 0.000 0.448 236 L N -0.575 120.630 121.223 -0.029 0.000 2.083 236 L HA -0.132 4.208 4.340 0.000 0.000 0.209 236 L C 2.313 179.177 176.870 -0.011 0.000 1.083 236 L CA 2.109 56.938 54.840 -0.017 0.000 0.752 236 L CB -0.443 41.599 42.059 -0.029 0.000 0.899 236 L HN 0.357 nan 8.230 nan 0.000 0.433 237 K N -1.492 118.898 120.400 -0.016 0.000 2.098 237 K HA 0.017 4.337 4.320 0.000 0.000 0.203 237 K C 1.922 178.526 176.600 0.006 0.000 1.051 237 K CA 1.298 57.581 56.287 -0.007 0.000 0.957 237 K CB -0.055 32.437 32.500 -0.013 0.000 0.738 237 K HN 0.374 nan 8.250 nan 0.000 0.447 238 S N -0.254 115.454 115.700 0.013 0.000 2.524 238 S HA 0.198 4.668 4.470 0.000 0.000 0.215 238 S C 0.550 175.187 174.600 0.061 0.000 0.986 238 S CA -0.052 58.169 58.200 0.035 0.000 0.911 238 S CB 0.393 63.620 63.200 0.045 0.000 0.805 238 S HN 0.098 nan 8.310 nan 0.000 0.501 239 K N -1.057 119.372 120.400 0.049 0.000 3.572 239 K HA -0.204 4.117 4.320 0.000 0.000 0.306 239 K C -0.637 176.044 176.600 0.137 0.000 1.286 239 K CA 1.689 58.017 56.287 0.069 0.000 1.010 239 K CB -1.884 30.654 32.500 0.063 0.000 1.268 239 K HN 0.740 nan 8.250 nan 0.000 0.438 240 Y N -1.068 119.217 120.300 -0.025 0.000 2.399 240 Y HA 0.531 5.081 4.550 0.000 0.000 0.327 240 Y C -1.503 174.377 175.900 -0.033 0.000 1.111 240 Y CA -0.951 57.131 58.100 -0.030 0.000 1.047 240 Y CB 1.783 40.230 38.460 -0.021 0.000 1.259 240 Y HN -0.230 nan 8.280 nan 0.000 0.434 241 V N 5.919 125.507 119.914 -0.545 0.000 2.668 241 V HA 0.416 4.536 4.120 0.000 0.000 0.304 241 V C -1.070 174.749 176.094 -0.458 0.000 1.071 241 V CA -0.800 61.291 62.300 -0.348 0.000 0.894 241 V CB 2.064 33.761 31.823 -0.209 0.000 1.008 241 V HN 0.768 nan 8.190 nan 0.000 0.425 242 E N 3.594 123.657 120.200 -0.228 0.000 2.199 242 E HA 0.602 4.953 4.350 0.000 0.000 0.269 242 E C -1.676 174.953 176.600 0.048 0.000 0.899 242 E CA -0.599 55.732 56.400 -0.115 0.000 0.772 242 E CB 2.836 32.512 29.700 -0.039 0.000 1.155 242 E HN 0.522 nan 8.360 nan 0.000 0.408 243 F N 1.911 121.795 119.950 -0.111 0.000 2.671 243 F HA 0.430 4.957 4.527 0.000 0.000 0.332 243 F C -0.345 175.428 175.800 -0.046 0.000 1.189 243 F CA -0.584 57.375 58.000 -0.069 0.000 0.988 243 F CB 0.497 39.453 39.000 -0.073 0.000 1.258 243 F HN 0.378 nan 8.300 nan 0.000 0.471 244 K N 4.331 124.402 120.400 -0.548 0.000 2.258 244 K HA 0.329 4.649 4.320 0.000 0.000 0.264 244 K C 0.031 176.168 176.600 -0.772 0.000 1.007 244 K CA -0.345 55.661 56.287 -0.468 0.000 0.941 244 K CB 0.100 32.419 32.500 -0.301 0.000 0.966 244 K HN 0.800 nan 8.250 nan 0.000 0.480 245 E N 1.245 121.232 120.200 -0.356 0.000 2.442 245 E HA 0.156 4.506 4.350 0.000 0.000 0.262 245 E C 0.063 176.525 176.600 -0.229 0.000 1.004 245 E CA 0.529 56.808 56.400 -0.203 0.000 0.928 245 E CB 0.220 29.888 29.700 -0.053 0.000 0.937 245 E HN 0.732 nan 8.360 nan 0.000 0.446 246 E N 0.420 120.582 120.200 -0.064 0.000 2.429 246 E HA 0.437 4.787 4.350 0.000 0.000 0.280 246 E C -0.620 176.044 176.600 0.107 0.000 1.068 246 E CA -1.155 55.248 56.400 0.005 0.000 0.837 246 E CB 0.523 30.199 29.700 -0.040 0.000 1.357 246 E HN 0.429 nan 8.360 nan 0.000 0.455 247 G N 0.680 109.523 108.800 0.071 0.000 2.491 247 G HA2 0.355 4.315 3.960 0.000 0.000 0.242 247 G HA3 0.355 4.315 3.960 0.000 0.000 0.242 247 G C 0.160 175.111 174.900 0.086 0.000 1.266 247 G CA -0.411 44.731 45.100 0.069 0.000 0.844 247 G HN 0.283 nan 8.290 nan 0.000 0.571 248 V N 0.000 119.955 119.914 0.069 0.000 2.409 248 V HA 0.000 4.120 4.120 0.000 0.000 0.244 248 V CA 0.000 62.334 62.300 0.056 0.000 1.235 248 V CB 0.000 31.846 31.823 0.039 0.000 1.184 248 V HN 0.000 nan 8.190 nan 0.000 0.556