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 1kzl_1_A DATA FIRST_RESID 1 DATA SEQUENCE MFTGLVEAIG VVKDVQGTID NGFAMKIEAP QILDDCHTGD SIAVNGTCLT DATA SEQUENCE VTDFDRYHFT VGIAPESLRL TNLGQCKAGD PVNLERAVLS STRMGGHFVQ DATA SEQUENCE GHVDTVAEIV EKKQDGEAID FTFRPRDPFV LKYIVYKGYI ALDGTSLTIT DATA SEQUENCE HVDDSTFSIM MISYTQSKVI MAKKNVGDLV NVEVDQIGKY TEKLVEAHIA DATA SEQUENCE DW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.641 176.300 -1.099 0.000 1.140 1 M CA 0.000 54.893 55.300 -0.679 0.000 0.988 1 M CB 0.000 32.402 32.600 -0.330 0.000 1.302 2 F N -0.744 119.113 119.950 -0.154 0.000 2.790 2 F HA 0.711 5.240 4.527 0.003 0.000 0.337 2 F C 1.336 176.982 175.800 -0.257 0.000 1.163 2 F CA -0.279 57.614 58.000 -0.179 0.000 0.997 2 F CB 1.385 40.290 39.000 -0.158 0.000 1.437 2 F HN 0.697 nan 8.300 nan 0.000 0.512 3 T N -3.599 110.934 114.554 -0.036 0.000 2.969 3 T HA 0.423 4.775 4.350 0.003 0.000 0.250 3 T C 1.339 175.915 174.700 -0.207 0.000 1.021 3 T CA 0.487 62.468 62.100 -0.198 0.000 1.003 3 T CB 0.459 69.233 68.868 -0.156 0.000 1.040 3 T HN 1.566 nan 8.240 nan 0.000 0.492 4 G N 1.630 110.360 108.800 -0.116 0.000 2.175 4 G HA2 -0.176 3.786 3.960 0.003 0.000 0.244 4 G HA3 -0.176 3.786 3.960 0.003 0.000 0.244 4 G C -0.027 174.860 174.900 -0.022 0.000 0.982 4 G CA 0.067 45.109 45.100 -0.097 0.000 0.641 4 G HN 0.615 nan 8.290 nan 0.000 0.527 5 L N 2.132 123.345 121.223 -0.016 0.000 2.315 5 L HA 0.430 4.772 4.340 0.003 0.000 0.278 5 L C 0.905 177.787 176.870 0.019 0.000 1.088 5 L CA -0.975 53.878 54.840 0.022 0.000 0.899 5 L CB 1.266 43.336 42.059 0.018 0.000 1.277 5 L HN -0.035 nan 8.230 nan 0.000 0.431 6 V N 3.514 123.438 119.914 0.017 0.000 2.584 6 V HA -0.097 4.025 4.120 0.003 0.000 0.303 6 V C 1.337 177.440 176.094 0.015 0.000 1.035 6 V CA 0.545 62.846 62.300 0.002 0.000 1.172 6 V CB 0.591 32.411 31.823 -0.003 0.000 0.896 6 V HN 0.786 nan 8.190 nan 0.000 0.486 7 E N 3.159 123.363 120.200 0.007 0.000 2.190 7 E HA 0.368 4.720 4.350 0.003 0.000 0.191 7 E C 0.546 177.150 176.600 0.007 0.000 0.978 7 E CA 0.916 57.322 56.400 0.011 0.000 0.839 7 E CB 0.534 30.237 29.700 0.005 0.000 0.787 7 E HN 0.837 nan 8.360 nan 0.000 0.473 8 A N 0.552 123.377 122.820 0.008 0.000 2.564 8 A HA 0.594 4.916 4.320 0.003 0.000 0.291 8 A C -1.687 175.909 177.584 0.018 0.000 1.102 8 A CA -0.717 51.328 52.037 0.013 0.000 0.660 8 A CB 0.983 19.996 19.000 0.022 0.000 1.283 8 A HN 0.057 nan 8.150 nan 0.000 0.430 9 I N 1.466 122.049 120.570 0.021 0.000 2.382 9 I HA 0.515 4.687 4.170 0.003 0.000 0.286 9 I C 0.805 176.946 176.117 0.040 0.000 1.002 9 I CA -0.345 60.970 61.300 0.025 0.000 1.135 9 I CB 1.683 39.691 38.000 0.014 0.000 1.288 9 I HN 0.833 nan 8.210 nan 0.000 0.448 10 G N 5.187 114.021 108.800 0.057 0.000 2.557 10 G HA2 0.672 4.634 3.960 0.003 0.000 0.302 10 G HA3 0.672 4.634 3.960 0.003 0.000 0.302 10 G C -0.927 173.996 174.900 0.038 0.000 1.311 10 G CA -0.390 44.749 45.100 0.064 0.000 1.030 10 G HN 0.306 nan 8.290 nan 0.000 0.509 11 V N -0.062 119.869 119.914 0.029 0.000 2.577 11 V HA 0.281 4.403 4.120 0.003 0.000 0.303 11 V C 0.024 176.120 176.094 0.003 0.000 1.042 11 V CA -0.701 61.610 62.300 0.018 0.000 0.872 11 V CB 1.722 33.559 31.823 0.024 0.000 0.998 11 V HN 0.548 nan 8.190 nan 0.000 0.423 12 V N 5.928 125.835 119.914 -0.011 0.000 2.585 12 V HA 0.171 4.293 4.120 0.003 0.000 0.296 12 V C 1.106 177.182 176.094 -0.030 0.000 1.035 12 V CA 0.131 62.410 62.300 -0.035 0.000 1.084 12 V CB 0.909 32.715 31.823 -0.028 0.000 0.953 12 V HN 0.872 nan 8.190 nan 0.000 0.483 13 K N 2.091 122.462 120.400 -0.048 0.000 2.399 13 K HA 0.285 4.607 4.320 0.003 0.000 0.196 13 K C -0.001 176.543 176.600 -0.094 0.000 1.117 13 K CA 0.223 56.476 56.287 -0.057 0.000 0.965 13 K CB 0.527 32.988 32.500 -0.065 0.000 0.983 13 K HN 0.765 nan 8.250 nan 0.000 0.531 14 D N -0.373 119.962 120.400 -0.109 0.000 2.886 14 D HA 0.278 4.920 4.640 0.003 0.000 0.216 14 D C -1.723 174.497 176.300 -0.132 0.000 1.256 14 D CA -0.387 53.541 54.000 -0.119 0.000 0.844 14 D CB 1.943 42.667 40.800 -0.126 0.000 1.669 14 D HN -0.280 nan 8.370 nan 0.000 0.513 15 V N 3.385 123.197 119.914 -0.170 0.000 2.623 15 V HA 0.560 4.682 4.120 0.003 0.000 0.304 15 V C -0.567 175.338 176.094 -0.315 0.000 1.054 15 V CA -0.680 61.463 62.300 -0.262 0.000 0.882 15 V CB 1.796 33.410 31.823 -0.349 0.000 1.002 15 V HN 0.515 nan 8.190 nan 0.000 0.424 16 Q N 2.020 121.638 119.800 -0.304 0.000 2.389 16 Q HA 0.835 5.177 4.340 0.003 0.000 0.277 16 Q C 0.113 175.993 176.000 -0.200 0.000 1.082 16 Q CA -0.298 55.365 55.803 -0.232 0.000 0.810 16 Q CB 3.092 31.761 28.738 -0.115 0.000 1.374 16 Q HN 1.193 nan 8.270 nan 0.000 0.422 17 G N 0.525 109.257 108.800 -0.113 0.000 2.298 17 G HA2 0.108 4.069 3.960 0.003 0.000 0.309 17 G HA3 0.108 4.069 3.960 0.003 0.000 0.309 17 G C -0.934 174.077 174.900 0.185 0.000 1.279 17 G CA -0.281 44.871 45.100 0.087 0.000 1.042 17 G HN 0.902 nan 8.290 nan 0.000 0.480 18 T N -2.578 112.207 114.554 0.385 0.000 2.864 18 T HA 0.638 4.990 4.350 0.003 0.000 0.299 18 T C 1.205 176.077 174.700 0.287 0.000 1.166 18 T CA -0.141 62.177 62.100 0.364 0.000 1.007 18 T CB 1.516 70.478 68.868 0.157 0.000 1.219 18 T HN 0.784 nan 8.240 nan 0.000 0.506 19 I N 0.835 121.494 120.570 0.148 0.000 2.226 19 I HA -0.094 4.077 4.170 0.003 0.000 0.245 19 I C 1.716 177.787 176.117 -0.076 0.000 1.100 19 I CA 1.483 62.733 61.300 -0.082 0.000 1.374 19 I CB -1.060 36.924 38.000 -0.026 0.000 1.057 19 I HN 0.703 nan 8.210 nan 0.000 0.413 20 D N 0.420 120.816 120.400 -0.006 0.000 2.234 20 D HA -0.087 4.555 4.640 0.003 0.000 0.205 20 D C 1.625 177.923 176.300 -0.003 0.000 0.962 20 D CA 0.899 54.894 54.000 -0.008 0.000 0.855 20 D CB -0.141 40.664 40.800 0.009 0.000 0.951 20 D HN 0.392 nan 8.370 nan 0.000 0.500 21 N N -0.649 118.063 118.700 0.021 0.000 2.294 21 N HA 0.333 5.075 4.740 0.003 0.000 0.186 21 N C 0.448 175.980 175.510 0.036 0.000 1.107 21 N CA 0.533 53.601 53.050 0.030 0.000 0.884 21 N CB 1.668 40.183 38.487 0.047 0.000 1.030 21 N HN 0.125 nan 8.380 nan 0.000 0.482 22 G N -0.135 108.686 108.800 0.035 0.000 2.459 22 G HA2 -0.054 3.908 3.960 0.003 0.000 0.685 22 G HA3 -0.054 3.908 3.960 0.003 0.000 0.685 22 G C -1.351 173.718 174.900 0.281 0.000 1.303 22 G CA -0.986 44.139 45.100 0.042 0.000 0.907 22 G HN 0.051 nan 8.290 nan 0.000 0.632 23 F N 0.278 120.234 119.950 0.010 0.000 2.507 23 F HA 0.701 5.229 4.527 0.003 0.000 0.327 23 F C 0.766 176.572 175.800 0.008 0.000 1.068 23 F CA -0.667 57.337 58.000 0.006 0.000 0.965 23 F CB 2.434 41.437 39.000 0.004 0.000 1.192 23 F HN 0.844 nan 8.300 nan 0.000 0.476 24 A N 4.395 127.310 122.820 0.159 0.000 2.304 24 A HA 0.685 5.006 4.320 0.003 0.000 0.314 24 A C -0.967 176.632 177.584 0.025 0.000 1.187 24 A CA -0.576 51.506 52.037 0.076 0.000 0.810 24 A CB 1.348 20.367 19.000 0.032 0.000 1.183 24 A HN 0.848 nan 8.150 nan 0.000 0.487 25 M N 2.899 122.517 119.600 0.031 0.000 2.395 25 M HA 0.488 4.970 4.480 0.003 0.000 0.307 25 M C -0.944 175.308 176.300 -0.080 0.000 1.091 25 M CA -0.479 54.806 55.300 -0.024 0.000 0.919 25 M CB 1.796 34.408 32.600 0.021 0.000 1.662 25 M HN 0.671 nan 8.290 nan 0.000 0.440 26 K N 5.271 125.597 120.400 -0.123 0.000 2.274 26 K HA 0.668 4.989 4.320 0.003 0.000 0.262 26 K C -1.837 174.640 176.600 -0.207 0.000 0.961 26 K CA -0.482 55.704 56.287 -0.168 0.000 0.833 26 K CB 1.182 33.587 32.500 -0.159 0.000 1.102 26 K HN 0.748 nan 8.250 nan 0.000 0.436 27 I N 2.914 123.266 120.570 -0.362 0.000 2.465 27 I HA 0.207 4.379 4.170 0.003 0.000 0.291 27 I C -0.399 175.663 176.117 -0.091 0.000 1.014 27 I CA -0.819 60.276 61.300 -0.342 0.000 1.093 27 I CB 2.057 39.624 38.000 -0.722 0.000 1.267 27 I HN 0.646 nan 8.210 nan 0.000 0.431 28 E N 5.506 125.756 120.200 0.083 0.000 2.167 28 E HA 0.635 4.987 4.350 0.003 0.000 0.284 28 E C -0.620 176.005 176.600 0.041 0.000 1.016 28 E CA -0.395 56.022 56.400 0.029 0.000 0.817 28 E CB 1.125 30.845 29.700 0.034 0.000 1.080 28 E HN 0.764 nan 8.360 nan 0.000 0.397 29 A N 6.266 129.134 122.820 0.079 0.000 3.306 29 A HA 0.226 4.548 4.320 0.003 0.000 0.236 29 A C -2.097 175.551 177.584 0.107 0.000 1.182 29 A CA -0.704 51.414 52.037 0.134 0.000 1.024 29 A CB 0.475 19.632 19.000 0.262 0.000 1.384 29 A HN 0.624 nan 8.150 nan 0.000 0.751 30 P HA -0.245 nan 4.420 nan 0.000 0.218 30 P C 1.006 178.308 177.300 0.003 0.000 1.146 30 P CA 1.448 64.557 63.100 0.016 0.000 0.813 30 P CB 0.215 31.940 31.700 0.041 0.000 0.778 31 Q N 0.391 120.206 119.800 0.025 0.000 2.297 31 Q HA -0.086 4.256 4.340 0.003 0.000 0.208 31 Q C 1.988 177.986 176.000 -0.003 0.000 0.981 31 Q CA 1.292 57.102 55.803 0.011 0.000 0.876 31 Q CB -0.833 27.918 28.738 0.020 0.000 0.921 31 Q HN 0.503 nan 8.270 nan 0.000 0.446 32 I N -4.946 115.622 120.570 -0.002 0.000 3.817 32 I HA 0.258 4.430 4.170 0.003 0.000 0.325 32 I C 0.234 176.305 176.117 -0.078 0.000 1.550 32 I CA -0.117 61.160 61.300 -0.039 0.000 1.100 32 I CB 0.421 38.395 38.000 -0.043 0.000 1.216 32 I HN -0.035 nan 8.210 nan 0.000 0.481 33 L N 1.497 122.687 121.223 -0.054 0.000 2.693 33 L HA 0.169 4.511 4.340 0.003 0.000 0.235 33 L C 1.741 178.565 176.870 -0.077 0.000 1.127 33 L CA 0.076 54.868 54.840 -0.080 0.000 0.914 33 L CB -0.128 41.949 42.059 0.029 0.000 1.193 33 L HN 0.361 nan 8.230 nan 0.000 0.502 34 D N 0.561 120.923 120.400 -0.064 0.000 2.218 34 D HA -0.228 4.414 4.640 0.003 0.000 0.204 34 D C 0.576 176.847 176.300 -0.049 0.000 0.976 34 D CA 1.298 55.272 54.000 -0.044 0.000 0.853 34 D CB -0.082 40.694 40.800 -0.041 0.000 0.939 34 D HN 0.458 nan 8.370 nan 0.000 0.481 35 D N -0.066 120.277 120.400 -0.095 0.000 2.696 35 D HA 0.086 4.727 4.640 0.003 0.000 0.269 35 D C -0.244 175.942 176.300 -0.191 0.000 1.319 35 D CA -0.827 53.111 54.000 -0.103 0.000 0.826 35 D CB -1.005 39.741 40.800 -0.090 0.000 1.086 35 D HN 0.071 nan 8.370 nan 0.000 0.481 36 C N 0.729 119.814 119.300 -0.359 0.000 2.604 36 C HA 0.614 5.076 4.460 0.003 0.000 0.396 36 C C -0.407 174.169 174.990 -0.689 0.000 1.282 36 C CA 0.040 58.625 59.018 -0.722 0.000 2.292 36 C CB -0.393 26.555 27.740 -1.320 0.000 2.633 36 C HN 0.643 nan 8.230 nan 0.000 0.620 37 H N 0.638 119.351 119.070 -0.595 0.000 3.029 37 H HA 0.329 4.887 4.556 0.003 0.000 0.358 37 H C -0.258 175.070 175.328 -0.000 0.000 1.129 37 H CA -0.198 55.779 56.048 -0.118 0.000 1.230 37 H CB 1.332 31.065 29.762 -0.049 0.000 1.827 37 H HN 0.657 nan 8.280 nan 0.000 0.530 38 T N 3.138 117.624 114.554 -0.114 0.000 2.933 38 T HA 0.330 4.681 4.350 0.003 0.000 0.306 38 T C 1.349 176.049 174.700 0.000 0.000 1.045 38 T CA 1.676 63.771 62.100 -0.009 0.000 1.143 38 T CB 0.203 69.044 68.868 -0.045 0.000 1.003 38 T HN 0.997 nan 8.240 nan 0.000 0.540 39 G N 3.043 111.870 108.800 0.046 0.000 2.234 39 G HA2 -0.207 3.754 3.960 0.003 0.000 0.235 39 G HA3 -0.207 3.754 3.960 0.003 0.000 0.235 39 G C -0.038 174.889 174.900 0.045 0.000 0.997 39 G CA -0.169 44.965 45.100 0.057 0.000 0.623 39 G HN 0.686 nan 8.290 nan 0.000 0.514 40 D N 0.966 121.379 120.400 0.023 0.000 2.390 40 D HA 0.486 5.128 4.640 0.003 0.000 0.236 40 D C 0.446 176.736 176.300 -0.016 0.000 1.189 40 D CA 0.719 54.706 54.000 -0.021 0.000 0.887 40 D CB 0.919 41.665 40.800 -0.090 0.000 1.198 40 D HN 0.155 nan 8.370 nan 0.000 0.444 41 S N 0.485 116.178 115.700 -0.012 0.000 2.437 41 S HA 0.550 5.022 4.470 0.003 0.000 0.305 41 S C 0.001 174.678 174.600 0.128 0.000 1.109 41 S CA -0.626 57.613 58.200 0.065 0.000 1.099 41 S CB 0.502 63.738 63.200 0.060 0.000 1.004 41 S HN 0.215 nan 8.310 nan 0.000 0.475 42 I N 2.308 122.946 120.570 0.114 0.000 2.498 42 I HA 0.497 4.669 4.170 0.003 0.000 0.290 42 I C -0.098 176.011 176.117 -0.014 0.000 1.032 42 I CA -0.987 60.341 61.300 0.047 0.000 1.073 42 I CB 1.896 39.752 38.000 -0.240 0.000 1.251 42 I HN 0.622 nan 8.210 nan 0.000 0.426 43 A N 6.460 129.107 122.820 -0.289 0.000 2.276 43 A HA 0.622 4.944 4.320 0.003 0.000 0.300 43 A C -0.488 176.961 177.584 -0.224 0.000 1.235 43 A CA -0.342 51.371 52.037 -0.540 0.000 0.867 43 A CB 0.470 18.691 19.000 -1.297 0.000 1.137 43 A HN 0.449 nan 8.150 nan 0.000 0.527 44 V N 4.210 124.066 119.914 -0.097 0.000 2.334 44 V HA 0.243 4.365 4.120 0.003 0.000 0.281 44 V C 0.014 176.084 176.094 -0.040 0.000 1.016 44 V CA -0.611 61.688 62.300 -0.003 0.000 0.832 44 V CB 0.400 32.274 31.823 0.085 0.000 0.999 44 V HN 0.993 nan 8.190 nan 0.000 0.439 45 N N 4.186 122.856 118.700 -0.050 0.000 2.735 45 N HA -0.207 4.535 4.740 0.003 0.000 0.248 45 N C 1.192 176.651 175.510 -0.086 0.000 1.083 45 N CA 1.649 54.668 53.050 -0.051 0.000 0.703 45 N CB -1.155 37.320 38.487 -0.019 0.000 1.005 45 N HN 1.456 nan 8.380 nan 0.000 0.550 46 G N -2.658 106.049 108.800 -0.155 0.000 2.162 46 G HA2 -0.317 3.645 3.960 0.003 0.000 0.260 46 G HA3 -0.317 3.645 3.960 0.003 0.000 0.260 46 G C 0.105 174.899 174.900 -0.176 0.000 0.976 46 G CA 0.697 45.677 45.100 -0.200 0.000 0.655 46 G HN 0.546 nan 8.290 nan 0.000 0.533 47 T N 0.671 115.145 114.554 -0.133 0.000 2.743 47 T HA 0.423 4.775 4.350 0.003 0.000 0.292 47 T C 0.484 175.149 174.700 -0.058 0.000 0.972 47 T CA 0.091 62.159 62.100 -0.053 0.000 0.967 47 T CB 1.556 70.420 68.868 -0.007 0.000 0.926 47 T HN 0.681 nan 8.240 nan 0.000 0.459 48 C N 6.910 126.223 119.300 0.021 0.000 2.651 48 C HA 0.518 4.980 4.460 0.003 0.000 0.410 48 C C -0.119 174.955 174.990 0.141 0.000 1.372 48 C CA -0.403 58.689 59.018 0.124 0.000 1.707 48 C CB -2.163 25.760 27.740 0.305 0.000 2.501 48 C HN 0.766 nan 8.230 nan 0.000 0.598 49 L N 5.608 126.908 121.223 0.129 0.000 2.371 49 L HA 0.478 4.819 4.340 0.003 0.000 0.262 49 L C 0.216 177.162 176.870 0.127 0.000 1.006 49 L CA -0.379 54.538 54.840 0.129 0.000 0.818 49 L CB 2.396 44.539 42.059 0.141 0.000 1.354 49 L HN 0.464 nan 8.230 nan 0.000 0.415 50 T N 1.258 115.883 114.554 0.118 0.000 2.767 50 T HA 0.304 4.655 4.350 0.003 0.000 0.288 50 T C 0.003 174.774 174.700 0.119 0.000 0.963 50 T CA -0.419 61.740 62.100 0.098 0.000 1.019 50 T CB 1.411 70.329 68.868 0.085 0.000 0.923 50 T HN 0.187 nan 8.240 nan 0.000 0.468 51 V N 4.856 124.826 119.914 0.094 0.000 2.493 51 V HA 0.060 4.182 4.120 0.003 0.000 0.292 51 V C 1.801 177.985 176.094 0.151 0.000 1.016 51 V CA 0.556 62.941 62.300 0.142 0.000 1.097 51 V CB 0.388 32.236 31.823 0.043 0.000 0.947 51 V HN 1.169 nan 8.190 nan 0.000 0.479 52 T N -0.071 114.592 114.554 0.182 0.000 3.037 52 T HA 0.187 4.539 4.350 0.003 0.000 0.252 52 T C 0.289 175.073 174.700 0.141 0.000 1.073 52 T CA 0.332 62.512 62.100 0.134 0.000 1.091 52 T CB 0.344 69.278 68.868 0.110 0.000 0.935 52 T HN 0.633 nan 8.240 nan 0.000 0.488 53 D N -0.268 120.261 120.400 0.216 0.000 2.742 53 D HA 0.530 5.171 4.640 0.003 0.000 0.262 53 D C -1.767 174.751 176.300 0.363 0.000 1.240 53 D CA -0.920 53.197 54.000 0.195 0.000 0.752 53 D CB 1.544 42.392 40.800 0.080 0.000 1.290 53 D HN 0.231 nan 8.370 nan 0.000 0.420 54 F N -0.420 119.593 119.950 0.104 0.000 2.900 54 F HA 0.670 5.199 4.527 0.003 0.000 0.321 54 F C -1.894 173.973 175.800 0.112 0.000 1.160 54 F CA -0.857 57.234 58.000 0.152 0.000 0.890 54 F CB 0.828 39.924 39.000 0.160 0.000 1.334 54 F HN 0.298 nan 8.300 nan 0.000 0.459 55 D N -0.481 120.061 120.400 0.236 0.000 2.825 55 D HA 0.272 4.914 4.640 0.003 0.000 0.327 55 D C 0.180 176.631 176.300 0.252 0.000 1.277 55 D CA -0.766 53.288 54.000 0.091 0.000 0.950 55 D CB 1.009 41.859 40.800 0.082 0.000 1.438 55 D HN 0.743 nan 8.370 nan 0.000 0.526 56 R N -1.387 119.154 120.500 0.068 0.000 2.241 56 R HA -0.073 4.269 4.340 0.003 0.000 0.224 56 R C 0.550 176.673 176.300 -0.295 0.000 1.101 56 R CA 1.426 57.444 56.100 -0.136 0.000 0.995 56 R CB -0.120 29.970 30.300 -0.350 0.000 0.870 56 R HN 0.498 nan 8.270 nan 0.000 0.463 57 Y N -2.152 118.171 120.300 0.038 0.000 2.535 57 Y HA 0.283 4.835 4.550 0.003 0.000 0.264 57 Y C 0.434 176.124 175.900 -0.350 0.000 1.087 57 Y CA -0.127 57.870 58.100 -0.172 0.000 1.285 57 Y CB 0.615 38.913 38.460 -0.270 0.000 1.200 57 Y HN -0.021 nan 8.280 nan 0.000 0.514 58 H N -0.769 118.473 119.070 0.287 0.000 2.865 58 H HA 0.463 5.020 4.556 0.003 0.000 0.372 58 H C -1.419 174.099 175.328 0.318 0.000 1.173 58 H CA -1.037 55.135 56.048 0.208 0.000 1.147 58 H CB 2.388 32.211 29.762 0.101 0.000 1.805 58 H HN -0.026 nan 8.280 nan 0.000 0.553 59 F N -0.521 119.596 119.950 0.279 0.000 2.601 59 F HA 0.586 5.115 4.527 0.003 0.000 0.309 59 F C -0.649 175.253 175.800 0.169 0.000 1.089 59 F CA -0.924 57.218 58.000 0.236 0.000 0.940 59 F CB 1.653 40.755 39.000 0.170 0.000 1.273 59 F HN 0.443 nan 8.300 nan 0.000 0.450 60 T N 0.690 115.422 114.554 0.297 0.000 2.932 60 T HA 0.862 5.214 4.350 0.003 0.000 0.289 60 T C -0.670 174.175 174.700 0.242 0.000 1.039 60 T CA -0.392 61.787 62.100 0.132 0.000 1.024 60 T CB 1.609 70.530 68.868 0.089 0.000 1.090 60 T HN 1.619 nan 8.240 nan 0.000 0.496 61 V N -2.104 117.903 119.914 0.155 0.000 3.114 61 V HA 0.979 5.101 4.120 0.003 0.000 0.308 61 V C -0.092 176.076 176.094 0.124 0.000 1.168 61 V CA -0.986 61.420 62.300 0.177 0.000 1.015 61 V CB 1.605 33.562 31.823 0.223 0.000 1.050 61 V HN 1.367 nan 8.190 nan 0.000 0.433 62 G N 1.828 110.698 108.800 0.116 0.000 2.417 62 G HA2 0.720 4.682 3.960 0.003 0.000 0.320 62 G HA3 0.720 4.682 3.960 0.003 0.000 0.320 62 G C -0.898 174.059 174.900 0.096 0.000 1.204 62 G CA -0.696 44.464 45.100 0.100 0.000 0.923 62 G HN 0.818 nan 8.290 nan 0.000 0.466 63 I N 2.504 123.135 120.570 0.102 0.000 2.354 63 I HA 0.402 4.574 4.170 0.003 0.000 0.286 63 I C 0.833 176.953 176.117 0.006 0.000 1.007 63 I CA -0.753 60.582 61.300 0.058 0.000 1.167 63 I CB 1.764 39.803 38.000 0.065 0.000 1.320 63 I HN 0.537 nan 8.210 nan 0.000 0.458 64 A N 7.978 130.794 122.820 -0.006 0.000 2.425 64 A HA 0.350 4.672 4.320 0.003 0.000 0.242 64 A C -1.642 175.897 177.584 -0.075 0.000 1.077 64 A CA -0.970 51.051 52.037 -0.026 0.000 0.781 64 A CB -0.079 18.912 19.000 -0.015 0.000 1.020 64 A HN 0.548 nan 8.150 nan 0.000 0.494 65 P HA -0.202 nan 4.420 nan 0.000 0.216 65 P C 1.318 178.564 177.300 -0.090 0.000 1.153 65 P CA 1.753 64.792 63.100 -0.103 0.000 0.858 65 P CB 0.291 31.953 31.700 -0.062 0.000 0.789 66 E N -0.651 119.512 120.200 -0.061 0.000 2.110 66 E HA -0.127 4.224 4.350 0.003 0.000 0.193 66 E C 1.946 178.512 176.600 -0.057 0.000 0.988 66 E CA 1.613 57.983 56.400 -0.051 0.000 0.804 66 E CB -0.918 28.757 29.700 -0.041 0.000 0.745 66 E HN 0.032 nan 8.360 nan 0.000 0.458 67 S N -0.071 115.592 115.700 -0.061 0.000 2.382 67 S HA -0.066 4.406 4.470 0.003 0.000 0.228 67 S C 1.838 176.393 174.600 -0.075 0.000 1.027 67 S CA 1.055 59.223 58.200 -0.053 0.000 0.991 67 S CB -0.249 62.931 63.200 -0.034 0.000 0.823 67 S HN 0.282 nan 8.310 nan 0.000 0.469 68 L N 0.781 121.926 121.223 -0.130 0.000 2.141 68 L HA -0.002 4.340 4.340 0.003 0.000 0.209 68 L C 2.668 179.465 176.870 -0.122 0.000 1.094 68 L CA 0.971 55.698 54.840 -0.187 0.000 0.763 68 L CB -0.375 41.458 42.059 -0.376 0.000 0.908 68 L HN 0.229 nan 8.230 nan 0.000 0.437 69 R N 0.610 121.056 120.500 -0.091 0.000 2.115 69 R HA -0.060 4.282 4.340 0.003 0.000 0.226 69 R C 1.924 178.208 176.300 -0.028 0.000 1.100 69 R CA 0.987 57.055 56.100 -0.053 0.000 0.980 69 R CB 0.088 30.364 30.300 -0.040 0.000 0.875 69 R HN 0.338 nan 8.270 nan 0.000 0.445 70 L N 0.394 121.602 121.223 -0.026 0.000 2.607 70 L HA 0.143 4.485 4.340 0.003 0.000 0.228 70 L C 0.627 177.492 176.870 -0.008 0.000 1.123 70 L CA 0.025 54.859 54.840 -0.009 0.000 0.890 70 L CB 0.611 42.666 42.059 -0.006 0.000 1.103 70 L HN 0.257 nan 8.230 nan 0.000 0.468 71 T N -4.619 109.925 114.554 -0.016 0.000 2.742 71 T HA 0.228 4.580 4.350 0.003 0.000 0.282 71 T C 0.468 175.165 174.700 -0.005 0.000 1.025 71 T CA -0.508 61.587 62.100 -0.009 0.000 1.020 71 T CB 1.214 70.075 68.868 -0.011 0.000 1.317 71 T HN 0.056 nan 8.240 nan 0.000 0.538 72 N N -0.123 118.581 118.700 0.006 0.000 2.270 72 N HA 0.150 4.892 4.740 0.003 0.000 0.198 72 N C 1.424 176.952 175.510 0.030 0.000 1.117 72 N CA -0.041 53.021 53.050 0.019 0.000 0.845 72 N CB -0.618 37.885 38.487 0.026 0.000 0.980 72 N HN 0.600 nan 8.380 nan 0.000 0.486 73 L N -0.429 120.806 121.223 0.020 0.000 2.275 73 L HA 0.086 4.428 4.340 0.003 0.000 0.215 73 L C 2.193 179.112 176.870 0.081 0.000 1.119 73 L CA 1.097 55.968 54.840 0.050 0.000 0.790 73 L CB -0.586 41.493 42.059 0.034 0.000 0.919 73 L HN 0.383 nan 8.230 nan 0.000 0.443 74 G N -0.615 108.181 108.800 -0.007 0.000 2.509 74 G HA2 -0.193 3.769 3.960 0.003 0.000 0.218 74 G HA3 -0.193 3.769 3.960 0.003 0.000 0.218 74 G C 1.410 176.411 174.900 0.168 0.000 1.124 74 G CA 0.128 45.209 45.100 -0.032 0.000 0.776 74 G HN 0.450 nan 8.290 nan 0.000 0.547 75 Q N -0.773 119.102 119.800 0.126 0.000 2.319 75 Q HA 0.141 4.483 4.340 0.003 0.000 0.202 75 Q C 0.462 176.531 176.000 0.116 0.000 0.896 75 Q CA -0.461 55.410 55.803 0.114 0.000 0.942 75 Q CB 0.550 29.329 28.738 0.069 0.000 1.083 75 Q HN 0.327 nan 8.270 nan 0.000 0.510 76 C N 2.924 122.314 119.300 0.150 0.000 2.611 76 C HA 0.126 4.588 4.460 0.003 0.000 0.416 76 C C 0.432 175.451 174.990 0.048 0.000 1.366 76 C CA 0.019 59.097 59.018 0.100 0.000 1.761 76 C CB -0.413 27.398 27.740 0.118 0.000 2.619 76 C HN 0.203 nan 8.230 nan 0.000 0.606 77 K N 1.878 122.285 120.400 0.011 0.000 2.477 77 K HA 0.620 4.941 4.320 0.003 0.000 0.255 77 K C -0.427 176.156 176.600 -0.030 0.000 0.952 77 K CA -0.408 55.864 56.287 -0.024 0.000 0.826 77 K CB 1.558 34.051 32.500 -0.012 0.000 1.331 77 K HN 0.688 nan 8.250 nan 0.000 0.437 78 A N 0.326 123.117 122.820 -0.049 0.000 2.567 78 A HA 0.403 4.725 4.320 0.003 0.000 0.240 78 A C 1.212 178.781 177.584 -0.025 0.000 1.053 78 A CA 1.572 53.583 52.037 -0.044 0.000 0.755 78 A CB -0.780 18.187 19.000 -0.055 0.000 0.978 78 A HN 1.020 nan 8.150 nan 0.000 0.507 79 G N 2.156 110.946 108.800 -0.016 0.000 2.259 79 G HA2 -0.168 3.794 3.960 0.003 0.000 0.217 79 G HA3 -0.168 3.794 3.960 0.003 0.000 0.217 79 G C -0.090 174.810 174.900 0.001 0.000 1.001 79 G CA 0.186 45.282 45.100 -0.006 0.000 0.627 79 G HN 0.795 nan 8.290 nan 0.000 0.501 80 D N 3.000 123.401 120.400 0.002 0.000 2.382 80 D HA 0.489 5.131 4.640 0.003 0.000 0.245 80 D C -1.846 174.461 176.300 0.012 0.000 1.120 80 D CA -0.803 53.203 54.000 0.010 0.000 0.890 80 D CB 1.519 42.329 40.800 0.015 0.000 1.201 80 D HN 0.279 nan 8.370 nan 0.000 0.433 81 P HA 0.254 nan 4.420 nan 0.000 0.290 81 P C -0.953 176.359 177.300 0.021 0.000 1.275 81 P CA -0.628 62.483 63.100 0.019 0.000 0.841 81 P CB 1.461 33.172 31.700 0.018 0.000 1.042 82 V N -0.658 119.271 119.914 0.024 0.000 2.925 82 V HA 0.551 4.673 4.120 0.003 0.000 0.311 82 V C -0.427 175.682 176.094 0.025 0.000 1.104 82 V CA -1.099 61.217 62.300 0.025 0.000 0.954 82 V CB 1.842 33.686 31.823 0.034 0.000 1.022 82 V HN 0.335 nan 8.190 nan 0.000 0.427 83 N N 2.655 121.360 118.700 0.008 0.000 2.530 83 N HA 0.674 5.416 4.740 0.003 0.000 0.273 83 N C -0.801 174.707 175.510 -0.003 0.000 1.173 83 N CA -0.029 53.018 53.050 -0.004 0.000 0.967 83 N CB 1.312 39.783 38.487 -0.028 0.000 1.109 83 N HN 0.734 nan 8.380 nan 0.000 0.453 84 L N 0.576 121.798 121.223 -0.001 0.000 2.422 84 L HA 0.517 4.859 4.340 0.003 0.000 0.264 84 L C -0.129 176.721 176.870 -0.034 0.000 0.984 84 L CA -0.571 54.269 54.840 -0.001 0.000 0.819 84 L CB 2.415 44.516 42.059 0.069 0.000 1.330 84 L HN 0.456 nan 8.230 nan 0.000 0.410 85 E N 2.327 122.487 120.200 -0.067 0.000 2.311 85 E HA 0.362 4.714 4.350 0.003 0.000 0.281 85 E C -1.294 175.353 176.600 0.079 0.000 0.905 85 E CA -0.764 55.626 56.400 -0.016 0.000 0.778 85 E CB 1.974 31.654 29.700 -0.034 0.000 1.240 85 E HN 0.514 nan 8.360 nan 0.000 0.410 86 R N 1.419 121.965 120.500 0.077 0.000 2.582 86 R HA 0.468 4.809 4.340 0.003 0.000 0.271 86 R C 0.066 176.461 176.300 0.159 0.000 1.078 86 R CA 0.048 56.195 56.100 0.078 0.000 1.127 86 R CB 0.983 31.262 30.300 -0.035 0.000 1.038 86 R HN 0.502 nan 8.270 nan 0.000 0.500 87 A N 1.578 124.425 122.820 0.044 0.000 2.366 87 A HA 0.391 4.713 4.320 0.003 0.000 0.249 87 A C -0.520 176.906 177.584 -0.264 0.000 1.084 87 A CA -0.292 51.535 52.037 -0.350 0.000 0.794 87 A CB 0.942 19.684 19.000 -0.430 0.000 1.034 87 A HN 0.447 nan 8.150 nan 0.000 0.491 88 V N 2.493 122.200 119.914 -0.346 0.000 2.852 88 V HA 0.452 4.574 4.120 0.003 0.000 0.300 88 V C -1.363 174.596 176.094 -0.224 0.000 1.205 88 V CA -0.564 61.603 62.300 -0.221 0.000 0.940 88 V CB 1.724 33.449 31.823 -0.164 0.000 1.047 88 V HN 0.768 nan 8.190 nan 0.000 0.429 89 L N 5.876 127.001 121.223 -0.162 0.000 2.287 89 L HA 0.721 5.063 4.340 0.003 0.000 0.280 89 L C -0.019 176.800 176.870 -0.086 0.000 1.055 89 L CA 0.040 54.804 54.840 -0.127 0.000 0.863 89 L CB 1.358 43.350 42.059 -0.112 0.000 1.245 89 L HN 0.705 nan 8.230 nan 0.000 0.432 90 S N 0.263 115.924 115.700 -0.065 0.000 2.540 90 S HA 0.300 4.772 4.470 0.003 0.000 0.275 90 S C 0.638 175.267 174.600 0.048 0.000 1.123 90 S CA -0.396 57.784 58.200 -0.034 0.000 0.907 90 S CB 1.860 65.019 63.200 -0.069 0.000 1.081 90 S HN 0.572 nan 8.310 nan 0.000 0.476 91 S N 1.924 117.663 115.700 0.064 0.000 2.603 91 S HA 0.155 4.627 4.470 0.003 0.000 0.220 91 S C 0.781 175.513 174.600 0.220 0.000 0.967 91 S CA 0.396 58.682 58.200 0.143 0.000 0.920 91 S CB -0.678 62.553 63.200 0.051 0.000 0.773 91 S HN 0.977 nan 8.310 nan 0.000 0.529 92 T N -0.349 114.263 114.554 0.096 0.000 2.918 92 T HA 0.749 5.101 4.350 0.003 0.000 0.286 92 T C -0.631 173.983 174.700 -0.143 0.000 1.026 92 T CA -0.902 61.222 62.100 0.041 0.000 1.031 92 T CB 1.863 70.730 68.868 -0.002 0.000 1.046 92 T HN 0.057 nan 8.240 nan 0.000 0.479 93 R N 1.845 122.236 120.500 -0.182 0.000 2.855 93 R HA 0.376 4.718 4.340 0.003 0.000 0.261 93 R C -0.889 175.309 176.300 -0.171 0.000 1.826 93 R CA -0.376 55.512 56.100 -0.354 0.000 1.435 93 R CB 0.164 29.963 30.300 -0.835 0.000 1.383 93 R HN 0.819 nan 8.270 nan 0.000 0.583 94 M N 2.010 121.543 119.600 -0.111 0.000 3.028 94 M HA 0.501 4.983 4.480 0.003 0.000 0.296 94 M C -0.071 176.193 176.300 -0.060 0.000 1.314 94 M CA -0.287 54.979 55.300 -0.056 0.000 1.383 94 M CB 1.389 33.967 32.600 -0.037 0.000 1.128 94 M HN 0.617 nan 8.290 nan 0.000 0.544 95 G N 0.323 109.088 108.800 -0.058 0.000 2.760 95 G HA2 0.357 4.319 3.960 0.003 0.000 0.540 95 G HA3 0.357 4.319 3.960 0.003 0.000 0.540 95 G C -0.289 174.565 174.900 -0.076 0.000 1.476 95 G CA -0.486 44.590 45.100 -0.040 0.000 0.949 95 G HN 0.978 nan 8.290 nan 0.000 0.633 96 G N 2.566 111.358 108.800 -0.013 0.000 2.601 96 G HA2 0.398 4.360 3.960 0.003 0.000 0.252 96 G HA3 0.398 4.360 3.960 0.003 0.000 0.252 96 G C 0.136 174.903 174.900 -0.222 0.000 1.294 96 G CA 0.932 46.008 45.100 -0.040 0.000 0.912 96 G HN 2.914 nan 8.290 nan 0.000 0.574 97 H N -2.487 116.281 119.070 -0.502 0.000 3.161 97 H HA 0.601 5.158 4.556 0.003 0.000 0.285 97 H C -0.870 174.167 175.328 -0.486 0.000 1.588 97 H CA -1.319 54.337 56.048 -0.652 0.000 1.218 97 H CB 0.320 29.467 29.762 -1.024 0.000 1.841 97 H HN 0.576 nan 8.280 nan 0.000 0.623 98 F N 1.490 121.302 119.950 -0.230 0.000 2.509 98 F HA 0.301 4.830 4.527 0.003 0.000 0.350 98 F C 0.274 175.912 175.800 -0.270 0.000 1.220 98 F CA -0.363 57.508 58.000 -0.215 0.000 1.151 98 F CB 0.393 39.322 39.000 -0.118 0.000 1.379 98 F HN 0.090 nan 8.300 nan 0.000 0.610 99 V N 4.021 123.785 119.914 -0.249 0.000 2.383 99 V HA 0.098 4.220 4.120 0.003 0.000 0.275 99 V C 0.875 176.993 176.094 0.040 0.000 1.036 99 V CA -0.321 61.879 62.300 -0.167 0.000 0.889 99 V CB 1.548 33.234 31.823 -0.228 0.000 0.985 99 V HN 0.764 nan 8.190 nan 0.000 0.459 100 Q N 3.576 123.393 119.800 0.028 0.000 2.354 100 Q HA 0.139 4.481 4.340 0.003 0.000 0.203 100 Q C 1.536 177.573 176.000 0.063 0.000 0.933 100 Q CA 1.037 56.827 55.803 -0.022 0.000 0.901 100 Q CB 0.249 28.908 28.738 -0.133 0.000 1.007 100 Q HN 1.175 nan 8.270 nan 0.000 0.495 101 G N 0.468 109.328 108.800 0.101 0.000 2.141 101 G HA2 -0.262 3.700 3.960 0.003 0.000 0.242 101 G HA3 -0.262 3.700 3.960 0.003 0.000 0.242 101 G C -0.454 174.537 174.900 0.152 0.000 0.982 101 G CA 0.229 45.365 45.100 0.060 0.000 0.662 101 G HN 0.597 nan 8.290 nan 0.000 0.527 102 H N 0.214 119.310 119.070 0.043 0.000 2.746 102 H HA 0.422 4.980 4.556 0.003 0.000 0.269 102 H C 0.362 175.691 175.328 0.003 0.000 1.248 102 H CA -1.059 55.003 56.048 0.023 0.000 1.258 102 H CB 1.115 30.893 29.762 0.027 0.000 1.441 102 H HN 0.130 nan 8.280 nan 0.000 0.508 103 V N 3.991 123.965 119.914 0.101 0.000 2.599 103 V HA -0.139 3.983 4.120 0.003 0.000 0.300 103 V C 1.016 177.126 176.094 0.027 0.000 1.034 103 V CA 0.479 62.802 62.300 0.038 0.000 1.115 103 V CB 0.904 32.735 31.823 0.013 0.000 0.934 103 V HN 0.879 nan 8.190 nan 0.000 0.485 104 D N 1.934 122.342 120.400 0.013 0.000 2.149 104 D HA 0.055 4.697 4.640 0.003 0.000 0.206 104 D C 0.929 177.227 176.300 -0.003 0.000 0.967 104 D CA 1.298 55.303 54.000 0.008 0.000 0.848 104 D CB 0.691 41.481 40.800 -0.016 0.000 0.998 104 D HN 0.663 nan 8.370 nan 0.000 0.474 105 T N -1.020 113.525 114.554 -0.015 0.000 2.661 105 T HA 0.385 4.736 4.350 0.003 0.000 0.305 105 T C -1.706 172.997 174.700 0.005 0.000 1.441 105 T CA -0.699 61.395 62.100 -0.010 0.000 0.999 105 T CB 1.052 69.893 68.868 -0.046 0.000 1.650 105 T HN -0.131 nan 8.240 nan 0.000 0.489 106 V N 0.019 119.944 119.914 0.019 0.000 2.881 106 V HA 1.054 5.176 4.120 0.003 0.000 0.316 106 V C -0.196 175.934 176.094 0.061 0.000 1.070 106 V CA -0.668 61.652 62.300 0.034 0.000 0.976 106 V CB 1.014 32.856 31.823 0.031 0.000 1.038 106 V HN 1.324 nan 8.190 nan 0.000 0.446 107 A N 1.583 124.453 122.820 0.084 0.000 2.414 107 A HA 0.725 5.047 4.320 0.003 0.000 0.306 107 A C -0.571 177.093 177.584 0.133 0.000 1.054 107 A CA -0.642 51.464 52.037 0.115 0.000 0.724 107 A CB 1.580 20.675 19.000 0.157 0.000 1.267 107 A HN 1.029 nan 8.150 nan 0.000 0.418 108 E N 2.470 122.733 120.200 0.104 0.000 2.227 108 E HA 0.450 4.801 4.350 0.003 0.000 0.282 108 E C -0.827 175.820 176.600 0.079 0.000 1.015 108 E CA -0.486 55.966 56.400 0.087 0.000 0.823 108 E CB 0.634 30.361 29.700 0.044 0.000 1.081 108 E HN 0.589 nan 8.360 nan 0.000 0.396 109 I N 5.448 126.061 120.570 0.072 0.000 2.517 109 I HA -0.050 4.122 4.170 0.003 0.000 0.285 109 I C 1.187 177.252 176.117 -0.087 0.000 1.106 109 I CA -0.072 61.186 61.300 -0.071 0.000 1.402 109 I CB 0.784 38.781 38.000 -0.006 0.000 1.399 109 I HN 0.521 nan 8.210 nan 0.000 0.535 110 V N 1.451 121.274 119.914 -0.152 0.000 3.645 110 V HA 0.386 4.508 4.120 0.003 0.000 0.275 110 V C 0.471 176.493 176.094 -0.121 0.000 1.356 110 V CA 0.253 62.489 62.300 -0.107 0.000 1.051 110 V CB -0.296 31.473 31.823 -0.090 0.000 0.828 110 V HN 0.775 nan 8.190 nan 0.000 0.441 111 E N 0.356 120.453 120.200 -0.172 0.000 2.363 111 E HA 0.569 4.921 4.350 0.003 0.000 0.281 111 E C -1.402 175.063 176.600 -0.225 0.000 0.953 111 E CA -0.591 55.708 56.400 -0.168 0.000 0.778 111 E CB 2.736 32.342 29.700 -0.156 0.000 1.220 111 E HN 0.285 nan 8.360 nan 0.000 0.431 112 K N 3.332 123.589 120.400 -0.238 0.000 2.656 112 K HA 0.297 4.619 4.320 0.003 0.000 0.253 112 K C -1.834 174.578 176.600 -0.313 0.000 1.002 112 K CA -0.571 55.481 56.287 -0.391 0.000 0.880 112 K CB 0.840 33.117 32.500 -0.371 0.000 1.232 112 K HN 0.486 nan 8.250 nan 0.000 0.456 113 K N 2.231 122.438 120.400 -0.322 0.000 2.502 113 K HA 0.305 4.627 4.320 0.003 0.000 0.257 113 K C -1.058 175.422 176.600 -0.200 0.000 0.938 113 K CA -1.132 55.027 56.287 -0.214 0.000 0.819 113 K CB 1.959 34.369 32.500 -0.150 0.000 1.333 113 K HN 0.235 nan 8.250 nan 0.000 0.434 114 Q N 1.175 120.891 119.800 -0.140 0.000 2.327 114 Q HA 0.151 4.493 4.340 0.003 0.000 0.254 114 Q C -1.337 174.622 176.000 -0.070 0.000 0.952 114 Q CA 0.459 56.201 55.803 -0.101 0.000 0.884 114 Q CB 1.052 29.747 28.738 -0.072 0.000 1.224 114 Q HN 0.631 nan 8.270 nan 0.000 0.422 115 D N 3.083 123.455 120.400 -0.047 0.000 2.363 115 D HA 0.437 5.079 4.640 0.003 0.000 0.258 115 D C 0.266 176.561 176.300 -0.008 0.000 1.259 115 D CA 0.804 54.788 54.000 -0.025 0.000 0.921 115 D CB -0.034 40.756 40.800 -0.017 0.000 1.201 115 D HN 0.685 nan 8.370 nan 0.000 0.524 116 G N 3.691 112.487 108.800 -0.008 0.000 2.536 116 G HA2 -0.355 3.607 3.960 0.003 0.000 0.280 116 G HA3 -0.355 3.607 3.960 0.003 0.000 0.280 116 G C 0.821 175.724 174.900 0.005 0.000 1.152 116 G CA 0.455 45.556 45.100 0.001 0.000 0.970 116 G HN 0.471 nan 8.290 nan 0.000 0.549 117 E N 1.407 121.617 120.200 0.016 0.000 2.442 117 E HA 0.549 4.900 4.350 0.003 0.000 0.195 117 E C 1.452 178.071 176.600 0.033 0.000 1.030 117 E CA 1.401 57.816 56.400 0.024 0.000 0.869 117 E CB -0.149 29.571 29.700 0.033 0.000 0.857 117 E HN 1.039 nan 8.360 nan 0.000 0.505 118 A N 0.116 122.955 122.820 0.032 0.000 2.269 118 A HA 0.624 4.946 4.320 0.003 0.000 0.319 118 A C -0.411 177.181 177.584 0.013 0.000 1.110 118 A CA -0.595 51.470 52.037 0.047 0.000 0.847 118 A CB 0.611 19.648 19.000 0.062 0.000 1.161 118 A HN 0.216 nan 8.150 nan 0.000 0.497 119 I N 0.952 121.538 120.570 0.027 0.000 2.378 119 I HA 0.232 4.403 4.170 0.003 0.000 0.291 119 I C -0.894 175.160 176.117 -0.104 0.000 0.992 119 I CA -0.517 60.717 61.300 -0.110 0.000 1.154 119 I CB 1.802 39.700 38.000 -0.170 0.000 1.315 119 I HN 0.565 nan 8.210 nan 0.000 0.448 120 D N 6.894 127.172 120.400 -0.203 0.000 2.380 120 D HA 0.335 4.976 4.640 0.003 0.000 0.230 120 D C -1.069 175.084 176.300 -0.245 0.000 1.154 120 D CA 0.012 53.946 54.000 -0.110 0.000 0.859 120 D CB 0.409 41.156 40.800 -0.088 0.000 1.045 120 D HN 0.098 nan 8.370 nan 0.000 0.495 121 F N 1.526 121.434 119.950 -0.069 0.000 2.450 121 F HA 0.440 4.968 4.527 0.003 0.000 0.332 121 F C 0.894 176.447 175.800 -0.411 0.000 1.093 121 F CA -0.499 57.324 58.000 -0.295 0.000 1.003 121 F CB 2.141 40.946 39.000 -0.326 0.000 1.151 121 F HN 0.014 nan 8.300 nan 0.000 0.474 122 T N 3.478 117.758 114.554 -0.457 0.000 2.881 122 T HA 0.596 4.948 4.350 0.003 0.000 0.290 122 T C -1.121 173.165 174.700 -0.690 0.000 1.000 122 T CA -0.572 61.292 62.100 -0.394 0.000 0.978 122 T CB 0.661 69.406 68.868 -0.204 0.000 0.997 122 T HN 0.201 nan 8.240 nan 0.000 0.443 123 F N 1.285 121.000 119.950 -0.392 0.000 2.546 123 F HA 0.667 5.196 4.527 0.003 0.000 0.320 123 F C 0.525 176.019 175.800 -0.509 0.000 1.076 123 F CA -1.290 56.397 58.000 -0.521 0.000 0.928 123 F CB 1.798 40.274 39.000 -0.872 0.000 1.189 123 F HN 0.230 nan 8.300 nan 0.000 0.465 124 R N 3.845 124.294 120.500 -0.086 0.000 2.320 124 R HA 0.417 4.759 4.340 0.003 0.000 0.319 124 R C -2.926 173.391 176.300 0.029 0.000 0.969 124 R CA -2.004 54.075 56.100 -0.034 0.000 0.857 124 R CB 1.295 31.589 30.300 -0.011 0.000 1.160 124 R HN 0.279 nan 8.270 nan 0.000 0.491 125 P HA 0.022 nan 4.420 nan 0.000 0.275 125 P C -0.302 177.034 177.300 0.060 0.000 1.227 125 P CA -0.187 62.984 63.100 0.118 0.000 0.781 125 P CB 1.269 33.086 31.700 0.194 0.000 0.906 126 R N 2.379 122.906 120.500 0.045 0.000 2.120 126 R HA -0.070 4.272 4.340 0.003 0.000 0.234 126 R C -0.208 176.110 176.300 0.030 0.000 1.123 126 R CA 1.236 57.358 56.100 0.036 0.000 0.975 126 R CB 0.100 30.420 30.300 0.034 0.000 0.866 126 R HN 0.487 nan 8.270 nan 0.000 0.446 127 D N 0.583 120.971 120.400 -0.019 0.000 2.458 127 D HA 0.161 4.803 4.640 0.003 0.000 0.258 127 D C -2.075 174.126 176.300 -0.166 0.000 1.134 127 D CA -1.676 52.279 54.000 -0.075 0.000 0.915 127 D CB 1.757 42.437 40.800 -0.199 0.000 1.028 127 D HN 0.047 nan 8.370 nan 0.000 0.508 128 P HA -0.192 nan 4.420 nan 0.000 0.218 128 P C 1.515 178.826 177.300 0.018 0.000 1.146 128 P CA 0.868 63.986 63.100 0.030 0.000 0.820 128 P CB -0.105 31.643 31.700 0.080 0.000 0.778 129 F N -0.590 119.388 119.950 0.046 0.000 2.408 129 F HA -0.105 4.423 4.527 0.003 0.000 0.300 129 F C 1.588 177.385 175.800 -0.006 0.000 1.090 129 F CA 0.669 58.673 58.000 0.006 0.000 1.427 129 F CB -1.936 37.076 39.000 0.020 0.000 1.070 129 F HN -0.144 nan 8.300 nan 0.000 0.549 130 V N -0.508 119.117 119.914 -0.482 0.000 2.913 130 V HA -0.171 3.950 4.120 0.003 0.000 0.260 130 V C 2.084 178.162 176.094 -0.026 0.000 1.098 130 V CA 1.443 63.648 62.300 -0.158 0.000 1.121 130 V CB -1.226 30.463 31.823 -0.223 0.000 0.714 130 V HN 0.542 nan 8.190 nan 0.000 0.487 131 L N 1.181 122.377 121.223 -0.045 0.000 2.265 131 L HA -0.141 4.201 4.340 0.003 0.000 0.215 131 L C 2.758 179.586 176.870 -0.069 0.000 1.117 131 L CA 2.110 56.946 54.840 -0.007 0.000 0.782 131 L CB -0.653 41.436 42.059 0.050 0.000 0.914 131 L HN 0.542 nan 8.230 nan 0.000 0.441 132 K N -0.417 119.866 120.400 -0.195 0.000 2.439 132 K HA -0.156 4.166 4.320 0.003 0.000 0.197 132 K C 0.815 177.209 176.600 -0.344 0.000 1.041 132 K CA 1.217 57.318 56.287 -0.310 0.000 0.970 132 K CB -0.168 32.063 32.500 -0.450 0.000 0.773 132 K HN 0.334 nan 8.250 nan 0.000 0.479 133 Y N 1.063 121.378 120.300 0.026 0.000 2.607 133 Y HA 0.404 4.956 4.550 0.003 0.000 0.266 133 Y C 0.108 175.991 175.900 -0.029 0.000 1.178 133 Y CA -0.917 57.191 58.100 0.013 0.000 1.226 133 Y CB 0.526 39.001 38.460 0.025 0.000 1.144 133 Y HN -0.093 nan 8.280 nan 0.000 0.528 134 I N 1.672 122.269 120.570 0.044 0.000 2.436 134 I HA 0.468 4.640 4.170 0.003 0.000 0.289 134 I C -0.754 175.364 176.117 0.002 0.000 1.010 134 I CA -1.238 60.049 61.300 -0.022 0.000 1.098 134 I CB 1.859 39.788 38.000 -0.118 0.000 1.266 134 I HN -0.199 nan 8.210 nan 0.000 0.434 135 V N 2.666 122.585 119.914 0.007 0.000 3.078 135 V HA 0.474 4.595 4.120 0.003 0.000 0.311 135 V C -0.709 175.422 176.094 0.062 0.000 1.138 135 V CA -1.070 61.254 62.300 0.039 0.000 1.007 135 V CB 1.722 33.568 31.823 0.037 0.000 1.045 135 V HN 0.608 nan 8.190 nan 0.000 0.432 136 Y N 3.829 124.108 120.300 -0.035 0.000 2.805 136 Y HA 0.187 4.738 4.550 0.003 0.000 0.331 136 Y C 1.324 177.200 175.900 -0.041 0.000 1.241 136 Y CA 0.820 58.902 58.100 -0.029 0.000 1.546 136 Y CB 0.064 38.505 38.460 -0.032 0.000 1.248 136 Y HN 0.937 nan 8.280 nan 0.000 0.559 137 K N 2.044 122.134 120.400 -0.516 0.000 3.500 137 K HA -0.177 4.145 4.320 0.003 0.000 0.313 137 K C 0.483 176.872 176.600 -0.352 0.000 1.338 137 K CA 0.817 56.791 56.287 -0.521 0.000 0.963 137 K CB -1.817 30.296 32.500 -0.644 0.000 1.267 137 K HN 0.901 nan 8.250 nan 0.000 0.448 138 G N -0.070 108.587 108.800 -0.239 0.000 2.547 138 G HA2 0.457 4.419 3.960 0.003 0.000 0.291 138 G HA3 0.457 4.419 3.960 0.003 0.000 0.291 138 G C -0.350 174.383 174.900 -0.279 0.000 1.211 138 G CA -0.525 44.441 45.100 -0.223 0.000 0.950 138 G HN 0.063 nan 8.290 nan 0.000 0.504 139 Y N -1.184 118.988 120.300 -0.215 0.000 2.326 139 Y HA 0.668 5.220 4.550 0.003 0.000 0.324 139 Y C 0.639 176.342 175.900 -0.327 0.000 1.291 139 Y CA -0.225 57.647 58.100 -0.380 0.000 1.348 139 Y CB 1.447 39.438 38.460 -0.781 0.000 1.294 139 Y HN 0.390 nan 8.280 nan 0.000 0.525 140 I N 0.193 120.702 120.570 -0.103 0.000 2.793 140 I HA 0.571 4.743 4.170 0.003 0.000 0.295 140 I C -1.798 174.367 176.117 0.080 0.000 1.610 140 I CA -0.702 60.565 61.300 -0.055 0.000 0.986 140 I CB 1.442 39.323 38.000 -0.199 0.000 1.402 140 I HN 0.623 nan 8.210 nan 0.000 0.500 141 A N 7.620 130.491 122.820 0.086 0.000 2.291 141 A HA 0.798 5.120 4.320 0.003 0.000 0.311 141 A C -1.514 176.046 177.584 -0.040 0.000 1.224 141 A CA -0.431 51.647 52.037 0.069 0.000 0.821 141 A CB 0.754 19.787 19.000 0.055 0.000 1.172 141 A HN 0.559 nan 8.150 nan 0.000 0.494 142 L N 2.371 123.553 121.223 -0.069 0.000 2.298 142 L HA 0.389 4.731 4.340 0.003 0.000 0.284 142 L C -0.443 176.371 176.870 -0.093 0.000 1.013 142 L CA -0.689 54.074 54.840 -0.129 0.000 0.824 142 L CB 1.291 43.203 42.059 -0.245 0.000 1.221 142 L HN 0.737 nan 8.230 nan 0.000 0.418 143 D N 3.270 123.623 120.400 -0.078 0.000 2.751 143 D HA -0.195 4.447 4.640 0.003 0.000 0.233 143 D C 1.206 177.462 176.300 -0.074 0.000 1.149 143 D CA 1.639 55.601 54.000 -0.063 0.000 0.682 143 D CB -0.668 40.102 40.800 -0.050 0.000 1.068 143 D HN 1.111 nan 8.370 nan 0.000 0.429 144 G N -1.551 107.197 108.800 -0.087 0.000 2.162 144 G HA2 -0.316 3.646 3.960 0.003 0.000 0.260 144 G HA3 -0.316 3.646 3.960 0.003 0.000 0.260 144 G C 0.427 175.281 174.900 -0.076 0.000 0.976 144 G CA 0.621 45.651 45.100 -0.116 0.000 0.655 144 G HN 0.533 nan 8.290 nan 0.000 0.533 145 T N 0.946 115.477 114.554 -0.038 0.000 2.767 145 T HA 0.549 4.901 4.350 0.003 0.000 0.288 145 T C 0.403 175.138 174.700 0.059 0.000 0.963 145 T CA 0.460 62.562 62.100 0.003 0.000 1.019 145 T CB 1.727 70.596 68.868 0.002 0.000 0.923 145 T HN 0.522 nan 8.240 nan 0.000 0.468 146 S N 4.077 119.839 115.700 0.104 0.000 2.481 146 S HA 0.506 4.977 4.470 0.003 0.000 0.276 146 S C -0.387 174.328 174.600 0.191 0.000 1.247 146 S CA -0.558 57.785 58.200 0.238 0.000 1.053 146 S CB -0.512 62.847 63.200 0.266 0.000 0.925 146 S HN 0.509 nan 8.310 nan 0.000 0.491 147 L N 3.484 124.810 121.223 0.172 0.000 2.359 147 L HA 0.520 4.861 4.340 0.003 0.000 0.256 147 L C -0.275 176.636 176.870 0.067 0.000 1.026 147 L CA -1.004 53.906 54.840 0.117 0.000 0.828 147 L CB 2.541 44.657 42.059 0.094 0.000 1.406 147 L HN 0.414 nan 8.230 nan 0.000 0.413 148 T N 2.439 117.012 114.554 0.030 0.000 2.749 148 T HA 0.437 4.789 4.350 0.003 0.000 0.287 148 T C 0.106 174.803 174.700 -0.005 0.000 0.970 148 T CA -0.451 61.609 62.100 -0.066 0.000 0.980 148 T CB 0.789 69.593 68.868 -0.107 0.000 0.924 148 T HN 0.153 nan 8.240 nan 0.000 0.456 149 I N 4.612 125.160 120.570 -0.036 0.000 2.668 149 I HA 0.037 4.209 4.170 0.003 0.000 0.285 149 I C 1.857 178.028 176.117 0.090 0.000 1.168 149 I CA 0.498 61.837 61.300 0.065 0.000 1.424 149 I CB 0.525 38.542 38.000 0.029 0.000 1.377 149 I HN 0.822 nan 8.210 nan 0.000 0.560 150 T N 2.320 117.009 114.554 0.225 0.000 3.001 150 T HA 0.114 4.466 4.350 0.003 0.000 0.251 150 T C 0.495 175.471 174.700 0.461 0.000 1.040 150 T CA 0.197 62.471 62.100 0.289 0.000 0.985 150 T CB 0.258 69.271 68.868 0.242 0.000 1.011 150 T HN 0.691 nan 8.240 nan 0.000 0.509 151 H N -0.751 118.494 119.070 0.291 0.000 3.060 151 H HA 0.584 5.142 4.556 0.003 0.000 0.330 151 H C -2.386 173.083 175.328 0.235 0.000 1.305 151 H CA -0.451 55.734 56.048 0.227 0.000 1.209 151 H CB 1.974 31.825 29.762 0.149 0.000 1.913 151 H HN 0.163 nan 8.280 nan 0.000 0.534 152 V N 3.793 123.540 119.914 -0.279 0.000 3.023 152 V HA 0.412 4.534 4.120 0.003 0.000 0.294 152 V C -1.832 174.155 176.094 -0.179 0.000 1.324 152 V CA -0.270 62.023 62.300 -0.010 0.000 0.979 152 V CB 2.019 33.898 31.823 0.093 0.000 1.093 152 V HN 1.032 nan 8.190 nan 0.000 0.434 153 D N 2.939 123.353 120.400 0.023 0.000 2.958 153 D HA 0.386 5.028 4.640 0.003 0.000 0.306 153 D C 0.338 176.672 176.300 0.056 0.000 1.226 153 D CA 0.377 54.389 54.000 0.020 0.000 1.032 153 D CB 0.443 41.298 40.800 0.091 0.000 1.400 153 D HN 0.521 nan 8.370 nan 0.000 0.587 154 D N -1.247 119.182 120.400 0.048 0.000 2.378 154 D HA -0.051 4.591 4.640 0.003 0.000 0.222 154 D C 1.041 177.379 176.300 0.063 0.000 0.980 154 D CA 1.360 55.388 54.000 0.047 0.000 0.907 154 D CB -0.224 40.596 40.800 0.033 0.000 0.899 154 D HN 0.281 nan 8.370 nan 0.000 0.527 155 S N -2.288 113.459 115.700 0.078 0.000 2.744 155 S HA 0.201 4.673 4.470 0.003 0.000 0.265 155 S C 0.519 175.172 174.600 0.090 0.000 1.065 155 S CA 0.202 58.448 58.200 0.076 0.000 1.191 155 S CB 0.026 63.258 63.200 0.054 0.000 1.150 155 S HN 0.361 nan 8.310 nan 0.000 0.646 156 T N -0.028 114.600 114.554 0.123 0.000 2.787 156 T HA 0.800 5.152 4.350 0.003 0.000 0.297 156 T C -1.173 173.681 174.700 0.257 0.000 1.221 156 T CA -0.840 61.324 62.100 0.106 0.000 1.006 156 T CB 1.555 70.448 68.868 0.042 0.000 1.328 156 T HN 0.755 nan 8.240 nan 0.000 0.509 157 F N -1.383 118.705 119.950 0.231 0.000 2.645 157 F HA 0.897 5.426 4.527 0.003 0.000 0.310 157 F C -1.025 174.994 175.800 0.365 0.000 1.102 157 F CA -1.024 57.131 58.000 0.258 0.000 0.952 157 F CB 1.434 40.539 39.000 0.176 0.000 1.326 157 F HN 0.730 nan 8.300 nan 0.000 0.456 158 S N 1.228 117.280 115.700 0.586 0.000 2.627 158 S HA 0.893 5.364 4.470 0.003 0.000 0.283 158 S C -1.159 173.747 174.600 0.510 0.000 1.127 158 S CA -0.552 57.937 58.200 0.481 0.000 0.863 158 S CB 2.181 65.549 63.200 0.280 0.000 1.121 158 S HN 0.958 nan 8.310 nan 0.000 0.479 159 I N -1.885 118.981 120.570 0.493 0.000 3.102 159 I HA 0.688 4.860 4.170 0.003 0.000 0.310 159 I C -1.340 174.983 176.117 0.344 0.000 1.246 159 I CA -0.852 60.682 61.300 0.391 0.000 0.979 159 I CB 1.513 39.750 38.000 0.395 0.000 1.267 159 I HN 0.452 nan 8.210 nan 0.000 0.451 160 M N 4.330 124.083 119.600 0.255 0.000 2.181 160 M HA 0.453 4.935 4.480 0.003 0.000 0.323 160 M C -1.089 175.346 176.300 0.226 0.000 1.004 160 M CA -0.394 55.036 55.300 0.217 0.000 0.941 160 M CB 1.640 34.325 32.600 0.141 0.000 1.579 160 M HN 0.865 nan 8.290 nan 0.000 0.427 161 M N 6.406 126.173 119.600 0.279 0.000 2.063 161 M HA 0.441 4.923 4.480 0.003 0.000 0.348 161 M C -0.186 176.225 176.300 0.185 0.000 1.180 161 M CA -0.564 54.890 55.300 0.256 0.000 1.059 161 M CB 0.525 33.348 32.600 0.371 0.000 1.544 161 M HN 0.710 nan 8.290 nan 0.000 0.447 162 I N 0.813 121.478 120.570 0.158 0.000 3.004 162 I HA 0.208 4.380 4.170 0.003 0.000 0.287 162 I C 1.016 177.218 176.117 0.143 0.000 1.144 162 I CA -0.354 61.028 61.300 0.136 0.000 1.353 162 I CB 1.016 39.094 38.000 0.130 0.000 1.417 162 I HN 0.801 nan 8.210 nan 0.000 0.602 163 S N 2.352 118.125 115.700 0.122 0.000 2.365 163 S HA -0.299 4.173 4.470 0.003 0.000 0.225 163 S C 1.826 176.496 174.600 0.117 0.000 1.039 163 S CA 1.921 60.184 58.200 0.105 0.000 1.033 163 S CB -0.728 62.525 63.200 0.089 0.000 0.887 163 S HN 0.836 nan 8.310 nan 0.000 0.447 164 Y N 1.860 122.185 120.300 0.042 0.000 2.165 164 Y HA -0.141 4.411 4.550 0.003 0.000 0.286 164 Y C 2.452 178.377 175.900 0.042 0.000 1.155 164 Y CA 2.310 60.433 58.100 0.038 0.000 1.164 164 Y CB -0.898 37.582 38.460 0.033 0.000 0.978 164 Y HN 0.291 nan 8.280 nan 0.000 0.513 165 T N 0.313 114.960 114.554 0.156 0.000 2.942 165 T HA -0.151 4.201 4.350 0.003 0.000 0.265 165 T C 1.607 176.313 174.700 0.010 0.000 1.062 165 T CA 1.348 63.496 62.100 0.080 0.000 1.139 165 T CB -0.180 68.795 68.868 0.179 0.000 0.883 165 T HN 0.454 nan 8.240 nan 0.000 0.468 166 Q N 1.373 121.199 119.800 0.044 0.000 2.197 166 Q HA -0.110 4.231 4.340 0.003 0.000 0.207 166 Q C 2.302 178.305 176.000 0.005 0.000 0.984 166 Q CA 1.688 57.522 55.803 0.053 0.000 0.869 166 Q CB -0.238 28.542 28.738 0.071 0.000 0.906 166 Q HN 0.607 nan 8.270 nan 0.000 0.426 167 S N -1.064 114.602 115.700 -0.056 0.000 2.556 167 S HA 0.154 4.626 4.470 0.003 0.000 0.216 167 S C 1.150 175.693 174.600 -0.094 0.000 0.970 167 S CA -0.252 57.906 58.200 -0.070 0.000 0.912 167 S CB 0.426 63.572 63.200 -0.091 0.000 0.790 167 S HN 0.118 nan 8.310 nan 0.000 0.504 168 K N 1.245 121.582 120.400 -0.106 0.000 2.391 168 K HA 0.326 4.648 4.320 0.003 0.000 0.197 168 K C 0.549 177.128 176.600 -0.036 0.000 1.087 168 K CA 0.380 56.610 56.287 -0.095 0.000 1.012 168 K CB 1.042 33.451 32.500 -0.152 0.000 0.925 168 K HN 0.501 nan 8.250 nan 0.000 0.547 169 V N -1.093 118.812 119.914 -0.015 0.000 2.962 169 V HA 0.372 4.494 4.120 0.003 0.000 0.313 169 V C 1.260 177.358 176.094 0.007 0.000 1.099 169 V CA -1.103 61.196 62.300 -0.002 0.000 0.971 169 V CB 1.742 33.566 31.823 0.001 0.000 1.028 169 V HN 0.110 nan 8.190 nan 0.000 0.430 170 I N 0.193 120.766 120.570 0.005 0.000 2.756 170 I HA -0.032 4.140 4.170 0.003 0.000 0.262 170 I C 2.055 178.184 176.117 0.021 0.000 1.225 170 I CA 1.859 63.168 61.300 0.015 0.000 1.472 170 I CB -0.187 37.821 38.000 0.013 0.000 1.094 170 I HN 0.779 nan 8.210 nan 0.000 0.454 171 M N 2.425 122.020 119.600 -0.007 0.000 2.149 171 M HA -0.105 4.377 4.480 0.003 0.000 0.261 171 M C 2.384 178.715 176.300 0.053 0.000 1.064 171 M CA 2.132 57.398 55.300 -0.057 0.000 1.102 171 M CB -0.383 32.105 32.600 -0.187 0.000 1.369 171 M HN 0.371 nan 8.290 nan 0.000 0.408 172 A N 0.102 122.994 122.820 0.120 0.000 1.958 172 A HA -0.231 4.091 4.320 0.003 0.000 0.221 172 A C 2.028 179.746 177.584 0.223 0.000 1.178 172 A CA 2.161 54.337 52.037 0.232 0.000 0.642 172 A CB -0.723 18.358 19.000 0.135 0.000 0.816 172 A HN 0.652 nan 8.150 nan 0.000 0.453 173 K N -0.548 119.935 120.400 0.139 0.000 2.397 173 K HA 0.150 4.471 4.320 0.003 0.000 0.202 173 K C -0.215 176.452 176.600 0.112 0.000 1.022 173 K CA -0.115 56.238 56.287 0.110 0.000 1.141 173 K CB 0.428 32.968 32.500 0.066 0.000 0.857 173 K HN 0.358 nan 8.250 nan 0.000 0.514 174 K N 1.307 121.797 120.400 0.150 0.000 2.154 174 K HA 0.187 4.509 4.320 0.003 0.000 0.264 174 K C -0.359 176.343 176.600 0.170 0.000 1.008 174 K CA -0.181 56.186 56.287 0.133 0.000 0.937 174 K CB 0.835 33.403 32.500 0.113 0.000 1.002 174 K HN 0.019 nan 8.250 nan 0.000 0.469 175 N N -0.795 117.971 118.700 0.110 0.000 2.545 175 N HA 0.246 4.988 4.740 0.003 0.000 0.289 175 N C -1.193 174.352 175.510 0.058 0.000 1.279 175 N CA -0.806 52.291 53.050 0.079 0.000 0.824 175 N CB 1.188 39.699 38.487 0.040 0.000 1.395 175 N HN 0.072 nan 8.380 nan 0.000 0.526 176 V N 0.968 120.893 119.914 0.019 0.000 2.681 176 V HA 0.166 4.287 4.120 0.003 0.000 0.306 176 V C 1.446 177.546 176.094 0.010 0.000 1.077 176 V CA 1.940 64.238 62.300 -0.004 0.000 1.224 176 V CB -0.184 31.621 31.823 -0.029 0.000 0.879 176 V HN 1.047 nan 8.190 nan 0.000 0.494 177 G N 3.800 112.608 108.800 0.013 0.000 2.284 177 G HA2 -0.175 3.786 3.960 0.003 0.000 0.216 177 G HA3 -0.175 3.786 3.960 0.003 0.000 0.216 177 G C -0.043 174.879 174.900 0.037 0.000 1.009 177 G CA -0.009 45.103 45.100 0.021 0.000 0.625 177 G HN 0.660 nan 8.290 nan 0.000 0.501 178 D N 1.024 121.454 120.400 0.050 0.000 2.362 178 D HA 0.544 5.186 4.640 0.003 0.000 0.242 178 D C 0.900 177.247 176.300 0.078 0.000 1.132 178 D CA 0.130 54.167 54.000 0.062 0.000 0.907 178 D CB 0.973 41.815 40.800 0.070 0.000 1.195 178 D HN 0.373 nan 8.370 nan 0.000 0.429 179 L N 0.910 122.175 121.223 0.069 0.000 2.322 179 L HA 0.541 4.883 4.340 0.003 0.000 0.279 179 L C 0.080 176.992 176.870 0.070 0.000 1.036 179 L CA -1.043 53.842 54.840 0.074 0.000 0.807 179 L CB 1.502 43.592 42.059 0.053 0.000 1.226 179 L HN 0.153 nan 8.230 nan 0.000 0.433 180 V N -0.641 119.317 119.914 0.073 0.000 2.914 180 V HA 0.487 4.609 4.120 0.003 0.000 0.314 180 V C -0.496 175.600 176.094 0.003 0.000 1.084 180 V CA -0.935 61.381 62.300 0.027 0.000 0.963 180 V CB 1.829 33.651 31.823 -0.001 0.000 1.025 180 V HN 0.767 nan 8.190 nan 0.000 0.432 181 N N 1.253 119.942 118.700 -0.019 0.000 2.488 181 N HA 0.565 5.307 4.740 0.003 0.000 0.274 181 N C -0.931 174.556 175.510 -0.038 0.000 1.111 181 N CA -0.467 52.571 53.050 -0.021 0.000 0.974 181 N CB 1.749 40.221 38.487 -0.026 0.000 1.089 181 N HN 0.635 nan 8.380 nan 0.000 0.465 182 V N 1.794 121.695 119.914 -0.022 0.000 2.384 182 V HA 0.287 4.408 4.120 0.003 0.000 0.287 182 V C -0.129 175.942 176.094 -0.040 0.000 1.020 182 V CA -0.571 61.705 62.300 -0.040 0.000 0.850 182 V CB 1.325 33.145 31.823 -0.005 0.000 0.987 182 V HN 0.712 nan 8.190 nan 0.000 0.436 183 E N 4.057 124.230 120.200 -0.045 0.000 2.220 183 E HA 0.523 4.875 4.350 0.003 0.000 0.256 183 E C -0.650 175.941 176.600 -0.015 0.000 0.881 183 E CA -0.605 55.787 56.400 -0.014 0.000 0.766 183 E CB 2.107 31.814 29.700 0.011 0.000 1.187 183 E HN 0.663 nan 8.360 nan 0.000 0.419 184 V N 1.505 121.402 119.914 -0.029 0.000 3.003 184 V HA 0.252 4.374 4.120 0.003 0.000 0.305 184 V C 0.427 176.542 176.094 0.034 0.000 1.078 184 V CA -0.732 61.554 62.300 -0.022 0.000 1.083 184 V CB 1.269 33.096 31.823 0.007 0.000 1.039 184 V HN 0.711 nan 8.190 nan 0.000 0.481 185 D N 2.113 122.551 120.400 0.062 0.000 2.472 185 D HA 0.032 4.673 4.640 0.003 0.000 0.248 185 D C 0.953 177.296 176.300 0.072 0.000 1.174 185 D CA 0.404 54.476 54.000 0.119 0.000 0.883 185 D CB 1.515 42.379 40.800 0.106 0.000 1.149 185 D HN 0.718 nan 8.370 nan 0.000 0.488 186 Q N 3.110 122.951 119.800 0.068 0.000 2.181 186 Q HA -0.123 4.219 4.340 0.003 0.000 0.205 186 Q C 1.901 177.920 176.000 0.031 0.000 0.980 186 Q CA 0.743 56.553 55.803 0.012 0.000 0.862 186 Q CB -0.301 28.440 28.738 0.004 0.000 0.905 186 Q HN 0.771 nan 8.270 nan 0.000 0.429 187 I N -0.713 119.899 120.570 0.071 0.000 2.248 187 I HA -0.267 3.905 4.170 0.003 0.000 0.248 187 I C 1.733 177.952 176.117 0.170 0.000 1.107 187 I CA 1.560 62.935 61.300 0.125 0.000 1.373 187 I CB -0.381 37.692 38.000 0.122 0.000 1.055 187 I HN 0.316 nan 8.210 nan 0.000 0.418 188 G N 0.678 109.556 108.800 0.130 0.000 2.440 188 G HA2 -0.272 3.690 3.960 0.003 0.000 0.218 188 G HA3 -0.272 3.690 3.960 0.003 0.000 0.218 188 G C 1.698 176.706 174.900 0.179 0.000 1.154 188 G CA 0.802 46.012 45.100 0.183 0.000 0.767 188 G HN 0.388 nan 8.290 nan 0.000 0.552 189 K N -0.836 119.546 120.400 -0.029 0.000 2.148 189 K HA -0.071 4.251 4.320 0.003 0.000 0.204 189 K C 2.169 178.825 176.600 0.094 0.000 1.050 189 K CA 1.014 57.245 56.287 -0.095 0.000 0.942 189 K CB -0.269 32.077 32.500 -0.257 0.000 0.724 189 K HN 0.406 nan 8.250 nan 0.000 0.446 190 Y N 2.221 122.517 120.300 -0.008 0.000 2.133 190 Y HA -0.248 4.304 4.550 0.003 0.000 0.287 190 Y C 2.547 178.470 175.900 0.038 0.000 1.134 190 Y CA 2.043 60.147 58.100 0.007 0.000 1.133 190 Y CB -0.841 37.612 38.460 -0.011 0.000 0.987 190 Y HN 0.144 nan 8.280 nan 0.000 0.502 191 T N -1.910 112.588 114.554 -0.092 0.000 2.915 191 T HA -0.193 4.159 4.350 0.003 0.000 0.269 191 T C 1.795 176.449 174.700 -0.076 0.000 1.071 191 T CA 1.460 63.459 62.100 -0.169 0.000 1.132 191 T CB -0.533 68.326 68.868 -0.014 0.000 0.878 191 T HN 0.616 nan 8.240 nan 0.000 0.479 192 E N 1.293 121.511 120.200 0.031 0.000 2.047 192 E HA -0.181 4.171 4.350 0.003 0.000 0.191 192 E C 2.325 178.939 176.600 0.022 0.000 0.987 192 E CA 1.086 57.530 56.400 0.074 0.000 0.799 192 E CB -0.165 29.663 29.700 0.213 0.000 0.752 192 E HN 0.599 nan 8.360 nan 0.000 0.449 193 K N 0.403 120.805 120.400 0.005 0.000 2.147 193 K HA -0.121 4.200 4.320 0.003 0.000 0.205 193 K C 2.282 178.853 176.600 -0.049 0.000 1.049 193 K CA 0.779 57.063 56.287 -0.005 0.000 0.936 193 K CB -0.039 32.470 32.500 0.016 0.000 0.722 193 K HN 0.172 nan 8.250 nan 0.000 0.446 194 L N 0.767 121.900 121.223 -0.149 0.000 2.017 194 L HA -0.191 4.151 4.340 0.003 0.000 0.208 194 L C 2.492 179.365 176.870 0.006 0.000 1.073 194 L CA 1.420 56.169 54.840 -0.153 0.000 0.745 194 L CB -0.717 41.159 42.059 -0.304 0.000 0.894 194 L HN 0.179 nan 8.230 nan 0.000 0.432 195 V N -2.995 116.928 119.914 0.014 0.000 2.548 195 V HA -0.174 3.948 4.120 0.003 0.000 0.249 195 V C 2.023 178.156 176.094 0.065 0.000 1.055 195 V CA 1.399 63.731 62.300 0.055 0.000 1.065 195 V CB -0.528 31.282 31.823 -0.023 0.000 0.681 195 V HN 0.437 nan 8.190 nan 0.000 0.462 196 E N 1.412 121.636 120.200 0.039 0.000 2.028 196 E HA -0.045 4.307 4.350 0.003 0.000 0.191 196 E C 2.382 179.027 176.600 0.075 0.000 0.988 196 E CA 1.353 57.779 56.400 0.042 0.000 0.799 196 E CB -0.417 29.301 29.700 0.029 0.000 0.755 196 E HN 0.695 nan 8.360 nan 0.000 0.447 197 A N 1.051 123.910 122.820 0.065 0.000 2.067 197 A HA -0.194 4.128 4.320 0.003 0.000 0.219 197 A C 1.887 179.544 177.584 0.121 0.000 1.158 197 A CA 1.219 53.293 52.037 0.063 0.000 0.661 197 A CB -0.493 18.518 19.000 0.018 0.000 0.801 197 A HN 0.240 nan 8.150 nan 0.000 0.452 198 H N 0.790 119.908 119.070 0.080 0.000 2.284 198 H HA -0.028 4.530 4.556 0.003 0.000 0.304 198 H C 1.932 177.464 175.328 0.340 0.000 1.069 198 H CA 1.641 57.798 56.048 0.182 0.000 1.327 198 H CB -0.361 29.489 29.762 0.146 0.000 1.387 198 H HN 0.573 nan 8.280 nan 0.000 0.498 199 I N -0.803 119.974 120.570 0.345 0.000 3.334 199 I HA 0.099 4.271 4.170 0.003 0.000 0.282 199 I C 1.688 177.962 176.117 0.262 0.000 1.313 199 I CA 0.973 62.431 61.300 0.264 0.000 1.396 199 I CB -0.295 37.681 38.000 -0.039 0.000 1.054 199 I HN 0.102 nan 8.210 nan 0.000 0.495 200 A N 0.462 123.419 122.820 0.227 0.000 2.238 200 A HA -0.037 4.285 4.320 0.003 0.000 0.208 200 A C 1.687 179.355 177.584 0.140 0.000 1.177 200 A CA 1.017 53.138 52.037 0.141 0.000 0.804 200 A CB -0.330 18.727 19.000 0.095 0.000 0.823 200 A HN 0.567 nan 8.150 nan 0.000 0.482 201 D N -2.184 118.344 120.400 0.214 0.000 2.461 201 D HA 0.074 4.715 4.640 0.003 0.000 0.266 201 D C 0.435 176.791 176.300 0.094 0.000 1.085 201 D CA -0.069 53.998 54.000 0.111 0.000 0.887 201 D CB -0.063 40.769 40.800 0.054 0.000 1.309 201 D HN 0.346 nan 8.370 nan 0.000 0.498 202 W N 0.000 121.331 121.300 0.052 0.000 2.388 202 W HA 0.000 4.660 4.660 0.000 0.000 0.303 202 W CA 0.000 57.362 57.345 0.028 0.000 1.226 202 W CB 0.000 29.465 29.460 0.009 0.000 1.126 202 W HN 0.000 nan 8.180 nan 0.000 0.535