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 1qpq_1_A DATA FIRST_RESID 2 DATA SEQUENCE GLSDWELAAA RAAIARGLDE DLRYGPDVTT LATVPASATT TASLVTREAG DATA SEQUENCE VVAGLDVALL TLNEVLGTNG YRVLDRVEDG ARVPPGEALM TLEAQTRGLL DATA SEQUENCE TAERTMLNLV GHLSGIATAT AAWVDAVRGT KAKIRDTRKT LPGLRALQKY DATA SEQUENCE AVRTGGGVNH RLGLGDAALI KDNHVAAAGS VVDALRAVRN AAPDLPCEVE DATA SEQUENCE VDSLEQLDAV LPEKPELILL DNFAVWQTQT AVQRRDSRAP TVMLESSGGL DATA SEQUENCE SLQTAATYAE TGVDYLAVGA LTHSVRVLDI GLDM 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 2 G C 0.000 174.886 174.900 -0.023 0.000 0.946 2 G CA 0.000 45.124 45.100 0.040 0.000 0.502 3 L N 1.447 122.584 121.223 -0.144 0.000 2.436 3 L HA 0.481 4.822 4.340 0.003 0.000 0.265 3 L C 1.364 178.167 176.870 -0.111 0.000 1.168 3 L CA -0.359 54.328 54.840 -0.255 0.000 0.815 3 L CB 1.322 43.194 42.059 -0.313 0.000 1.109 3 L HN 0.756 nan 8.230 nan 0.000 0.462 4 S N -0.316 115.329 115.700 -0.091 0.000 2.713 4 S HA 0.187 4.659 4.470 0.003 0.000 0.277 4 S C 0.612 175.212 174.600 -0.001 0.000 1.168 4 S CA -0.809 57.389 58.200 -0.004 0.000 0.994 4 S CB 1.214 64.450 63.200 0.060 0.000 1.054 4 S HN 0.628 nan 8.310 nan 0.000 0.555 5 D N 0.111 120.545 120.400 0.056 0.000 2.144 5 D HA -0.134 4.508 4.640 0.003 0.000 0.199 5 D C 1.508 177.892 176.300 0.141 0.000 0.984 5 D CA 1.254 55.300 54.000 0.076 0.000 0.834 5 D CB -0.177 40.675 40.800 0.087 0.000 0.955 5 D HN 0.801 nan 8.370 nan 0.000 0.465 6 W N 2.017 123.304 121.300 -0.021 0.000 2.409 6 W HA -0.124 4.537 4.660 0.003 0.000 0.299 6 W C 1.682 178.183 176.519 -0.029 0.000 1.203 6 W CA 0.688 58.022 57.345 -0.018 0.000 1.298 6 W CB 0.178 29.633 29.460 -0.008 0.000 1.127 6 W HN -0.076 nan 8.180 nan 0.000 0.528 7 E N 0.757 120.744 120.200 -0.355 0.000 2.106 7 E HA -0.247 4.105 4.350 0.003 0.000 0.192 7 E C 2.068 178.438 176.600 -0.384 0.000 0.984 7 E CA 1.261 57.344 56.400 -0.528 0.000 0.806 7 E CB -0.387 29.079 29.700 -0.389 0.000 0.750 7 E HN 0.128 nan 8.360 nan 0.000 0.458 8 L N 0.895 121.982 121.223 -0.226 0.000 2.017 8 L HA -0.148 4.194 4.340 0.003 0.000 0.208 8 L C 2.240 179.030 176.870 -0.134 0.000 1.073 8 L CA 2.009 56.756 54.840 -0.156 0.000 0.745 8 L CB -0.770 41.241 42.059 -0.081 0.000 0.894 8 L HN 0.071 nan 8.230 nan 0.000 0.432 9 A N -1.076 121.689 122.820 -0.090 0.000 1.933 9 A HA -0.106 4.216 4.320 0.003 0.000 0.218 9 A C 2.416 179.927 177.584 -0.120 0.000 1.175 9 A CA 1.716 53.731 52.037 -0.037 0.000 0.628 9 A CB -0.975 18.085 19.000 0.102 0.000 0.814 9 A HN 0.499 nan 8.150 nan 0.000 0.444 10 A N -0.054 122.563 122.820 -0.338 0.000 1.873 10 A HA 0.183 4.505 4.320 0.003 0.000 0.215 10 A C 2.526 179.960 177.584 -0.250 0.000 1.186 10 A CA 2.036 53.817 52.037 -0.427 0.000 0.616 10 A CB -1.087 17.400 19.000 -0.855 0.000 0.823 10 A HN 1.036 nan 8.150 nan 0.000 0.442 11 A N 0.063 122.736 122.820 -0.244 0.000 1.865 11 A HA -0.218 4.104 4.320 0.003 0.000 0.217 11 A C 2.251 179.769 177.584 -0.110 0.000 1.191 11 A CA 1.696 53.633 52.037 -0.168 0.000 0.623 11 A CB -0.564 18.332 19.000 -0.174 0.000 0.826 11 A HN 0.555 nan 8.150 nan 0.000 0.444 12 R N -0.629 119.816 120.500 -0.091 0.000 2.105 12 R HA -0.103 4.238 4.340 0.003 0.000 0.239 12 R C 2.448 178.722 176.300 -0.044 0.000 1.135 12 R CA 1.209 57.277 56.100 -0.054 0.000 0.967 12 R CB -0.502 29.777 30.300 -0.035 0.000 0.861 12 R HN 0.537 nan 8.270 nan 0.000 0.442 13 A N 1.318 124.108 122.820 -0.049 0.000 1.898 13 A HA -0.065 4.257 4.320 0.003 0.000 0.216 13 A C 2.382 179.942 177.584 -0.039 0.000 1.181 13 A CA 1.561 53.580 52.037 -0.031 0.000 0.620 13 A CB -0.512 18.477 19.000 -0.018 0.000 0.819 13 A HN 0.383 nan 8.150 nan 0.000 0.442 14 A N 0.587 123.371 122.820 -0.060 0.000 1.855 14 A HA -0.040 4.282 4.320 0.003 0.000 0.215 14 A C 2.122 179.678 177.584 -0.047 0.000 1.191 14 A CA 1.695 53.698 52.037 -0.057 0.000 0.613 14 A CB -0.817 18.138 19.000 -0.075 0.000 0.829 14 A HN 1.119 nan 8.150 nan 0.000 0.442 15 I N -1.312 119.229 120.570 -0.049 0.000 2.264 15 I HA -0.105 4.067 4.170 0.003 0.000 0.248 15 I C 2.269 178.368 176.117 -0.030 0.000 1.111 15 I CA 1.840 63.117 61.300 -0.039 0.000 1.382 15 I CB -0.691 37.285 38.000 -0.040 0.000 1.060 15 I HN 0.177 nan 8.210 nan 0.000 0.418 16 A N 1.125 123.929 122.820 -0.027 0.000 1.902 16 A HA -0.147 4.175 4.320 0.003 0.000 0.217 16 A C 2.499 180.070 177.584 -0.020 0.000 1.181 16 A CA 1.774 53.798 52.037 -0.021 0.000 0.623 16 A CB -0.683 18.306 19.000 -0.017 0.000 0.818 16 A HN 0.544 nan 8.150 nan 0.000 0.443 17 R N -0.933 119.553 120.500 -0.022 0.000 2.092 17 R HA -0.062 4.280 4.340 0.003 0.000 0.231 17 R C 2.437 178.726 176.300 -0.018 0.000 1.119 17 R CA 0.979 57.067 56.100 -0.020 0.000 0.970 17 R CB -0.617 29.670 30.300 -0.021 0.000 0.864 17 R HN 0.527 nan 8.270 nan 0.000 0.440 18 G N 1.571 110.358 108.800 -0.022 0.000 2.480 18 G HA2 -0.251 3.711 3.960 0.003 0.000 0.216 18 G HA3 -0.251 3.711 3.960 0.003 0.000 0.216 18 G C 1.455 176.350 174.900 -0.008 0.000 1.200 18 G CA 0.586 45.676 45.100 -0.017 0.000 0.782 18 G HN 0.119 nan 8.290 nan 0.000 0.554 19 L N 0.437 121.653 121.223 -0.012 0.000 2.042 19 L HA -0.096 4.246 4.340 0.003 0.000 0.210 19 L C 2.566 179.431 176.870 -0.008 0.000 1.076 19 L CA 1.583 56.419 54.840 -0.008 0.000 0.749 19 L CB -0.441 41.611 42.059 -0.011 0.000 0.893 19 L HN 0.257 nan 8.230 nan 0.000 0.432 20 D N 0.019 120.409 120.400 -0.017 0.000 2.178 20 D HA -0.201 4.441 4.640 0.003 0.000 0.201 20 D C 2.013 178.294 176.300 -0.031 0.000 0.980 20 D CA 1.178 55.159 54.000 -0.031 0.000 0.842 20 D CB 0.164 40.943 40.800 -0.036 0.000 0.948 20 D HN 0.306 nan 8.370 nan 0.000 0.472 21 E N -0.337 119.862 120.200 -0.002 0.000 2.072 21 E HA -0.147 4.204 4.350 0.003 0.000 0.191 21 E C 1.493 178.149 176.600 0.093 0.000 0.985 21 E CA 1.072 57.495 56.400 0.038 0.000 0.801 21 E CB 0.034 29.759 29.700 0.043 0.000 0.750 21 E HN 0.317 nan 8.360 nan 0.000 0.452 22 D N 0.217 120.655 120.400 0.063 0.000 2.144 22 D HA -0.070 4.571 4.640 0.003 0.000 0.200 22 D C 1.655 178.013 176.300 0.096 0.000 0.978 22 D CA 0.867 54.918 54.000 0.084 0.000 0.833 22 D CB 0.170 40.996 40.800 0.042 0.000 0.961 22 D HN 0.139 nan 8.370 nan 0.000 0.470 23 L N -0.065 121.181 121.223 0.037 0.000 2.585 23 L HA 0.235 4.577 4.340 0.003 0.000 0.226 23 L C 2.189 179.028 176.870 -0.052 0.000 1.113 23 L CA -0.121 54.727 54.840 0.013 0.000 0.876 23 L CB 0.035 42.092 42.059 -0.004 0.000 1.072 23 L HN -0.118 nan 8.230 nan 0.000 0.468 24 R N 0.640 121.048 120.500 -0.152 0.000 2.139 24 R HA -0.212 4.130 4.340 0.003 0.000 0.243 24 R C 1.448 177.420 176.300 -0.547 0.000 1.145 24 R CA 1.919 57.780 56.100 -0.398 0.000 0.976 24 R CB -0.145 29.779 30.300 -0.626 0.000 0.866 24 R HN 0.351 nan 8.270 nan 0.000 0.449 25 Y N -1.068 119.229 120.300 -0.004 0.000 2.462 25 Y HA 0.384 4.934 4.550 -0.000 0.000 0.261 25 Y C 1.024 176.922 175.900 -0.003 0.000 1.146 25 Y CA 0.346 58.444 58.100 -0.003 0.000 1.283 25 Y CB 1.083 39.541 38.460 -0.004 0.000 1.090 25 Y HN 0.308 nan 8.280 nan 0.000 0.526 26 G N -0.114 108.734 108.800 0.081 0.000 2.368 26 G HA2 0.156 4.118 3.960 0.003 0.000 0.302 26 G HA3 0.156 4.118 3.960 0.003 0.000 0.302 26 G C -3.069 171.860 174.900 0.048 0.000 1.329 26 G CA -1.291 43.843 45.100 0.056 0.000 0.935 26 G HN -0.183 nan 8.290 nan 0.000 0.590 27 P HA 0.316 nan 4.420 nan 0.000 0.277 27 P C -0.816 176.502 177.300 0.030 0.000 1.271 27 P CA -0.261 62.855 63.100 0.026 0.000 0.795 27 P CB 0.872 32.582 31.700 0.017 0.000 1.101 28 D N 0.381 120.795 120.400 0.023 0.000 2.545 28 D HA -0.019 4.623 4.640 0.003 0.000 0.227 28 D C 1.333 177.643 176.300 0.016 0.000 1.150 28 D CA -0.078 53.934 54.000 0.021 0.000 1.046 28 D CB -0.526 40.283 40.800 0.016 0.000 1.098 28 D HN -0.007 nan 8.370 nan 0.000 0.502 29 V N 3.466 123.391 119.914 0.018 0.000 2.324 29 V HA -0.257 3.865 4.120 0.003 0.000 0.250 29 V C 2.202 178.302 176.094 0.010 0.000 1.060 29 V CA 2.850 65.158 62.300 0.014 0.000 1.042 29 V CB -0.539 31.293 31.823 0.015 0.000 0.650 29 V HN 0.679 nan 8.190 nan 0.000 0.450 30 T N -1.457 113.102 114.554 0.008 0.000 2.867 30 T HA -0.207 4.145 4.350 0.003 0.000 0.268 30 T C 1.963 176.667 174.700 0.005 0.000 1.057 30 T CA 2.753 64.856 62.100 0.005 0.000 1.136 30 T CB -0.598 68.272 68.868 0.003 0.000 0.874 30 T HN 0.808 nan 8.240 nan 0.000 0.466 31 T N -0.338 114.220 114.554 0.006 0.000 3.014 31 T HA 0.101 4.453 4.350 0.003 0.000 0.263 31 T C 1.902 176.606 174.700 0.006 0.000 1.078 31 T CA 0.469 62.572 62.100 0.006 0.000 1.135 31 T CB -0.391 68.481 68.868 0.005 0.000 0.895 31 T HN 0.244 nan 8.240 nan 0.000 0.480 32 L N 1.646 122.873 121.223 0.007 0.000 2.093 32 L HA 0.326 4.667 4.340 0.003 0.000 0.208 32 L C 3.008 179.882 176.870 0.006 0.000 1.085 32 L CA 1.683 56.528 54.840 0.007 0.000 0.755 32 L CB -1.189 40.875 42.059 0.008 0.000 0.904 32 L HN 0.462 nan 8.230 nan 0.000 0.435 33 A N -1.683 121.141 122.820 0.006 0.000 2.067 33 A HA -0.088 4.234 4.320 0.003 0.000 0.217 33 A C 2.216 179.803 177.584 0.004 0.000 1.156 33 A CA 1.680 53.720 52.037 0.005 0.000 0.683 33 A CB -0.645 18.358 19.000 0.005 0.000 0.808 33 A HN 0.506 nan 8.150 nan 0.000 0.455 34 T N -4.181 110.375 114.554 0.004 0.000 3.000 34 T HA 0.334 4.686 4.350 0.003 0.000 0.248 34 T C 0.411 175.114 174.700 0.004 0.000 1.034 34 T CA 0.559 62.662 62.100 0.004 0.000 1.060 34 T CB -0.198 68.672 68.868 0.003 0.000 0.983 34 T HN 0.647 nan 8.240 nan 0.000 0.482 35 V N 3.792 123.709 119.914 0.005 0.000 2.487 35 V HA 0.657 4.778 4.120 0.003 0.000 0.298 35 V C -2.949 173.149 176.094 0.006 0.000 1.028 35 V CA -2.752 59.551 62.300 0.006 0.000 0.860 35 V CB 2.194 34.021 31.823 0.006 0.000 0.991 35 V HN 0.095 nan 8.190 nan 0.000 0.427 36 P HA 0.231 nan 4.420 nan 0.000 0.274 36 P C 0.631 177.936 177.300 0.008 0.000 1.231 36 P CA 0.149 63.253 63.100 0.007 0.000 0.790 36 P CB 1.655 33.358 31.700 0.006 0.000 0.951 37 A N 2.757 125.582 122.820 0.008 0.000 1.978 37 A HA -0.183 4.139 4.320 0.003 0.000 0.220 37 A C 2.057 179.647 177.584 0.010 0.000 1.170 37 A CA 2.284 54.326 52.037 0.009 0.000 0.636 37 A CB -1.628 17.377 19.000 0.008 0.000 0.810 37 A HN 0.662 nan 8.150 nan 0.000 0.448 38 S N -0.230 115.476 115.700 0.009 0.000 2.522 38 S HA 0.440 4.911 4.470 0.003 0.000 0.227 38 S C 1.014 175.620 174.600 0.010 0.000 0.986 38 S CA 0.244 58.449 58.200 0.009 0.000 0.929 38 S CB -0.693 62.511 63.200 0.007 0.000 0.769 38 S HN 0.878 nan 8.310 nan 0.000 0.529 39 A N 1.354 124.180 122.820 0.010 0.000 2.483 39 A HA 0.526 4.847 4.320 0.003 0.000 0.238 39 A C 0.322 177.914 177.584 0.015 0.000 1.070 39 A CA 0.173 52.217 52.037 0.011 0.000 0.770 39 A CB 0.091 19.096 19.000 0.010 0.000 1.008 39 A HN 0.293 nan 8.150 nan 0.000 0.497 40 T N 0.975 115.538 114.554 0.015 0.000 2.956 40 T HA 0.691 5.043 4.350 0.003 0.000 0.312 40 T C -0.435 174.275 174.700 0.017 0.000 1.151 40 T CA -0.012 62.100 62.100 0.019 0.000 1.024 40 T CB 1.775 70.655 68.868 0.020 0.000 1.140 40 T HN 1.044 nan 8.240 nan 0.000 0.473 41 T N -0.274 114.292 114.554 0.020 0.000 2.812 41 T HA 0.736 5.088 4.350 0.003 0.000 0.294 41 T C -0.863 173.849 174.700 0.021 0.000 1.159 41 T CA -0.910 61.200 62.100 0.017 0.000 1.008 41 T CB 1.733 70.609 68.868 0.012 0.000 1.289 41 T HN 0.424 nan 8.240 nan 0.000 0.514 42 T N 1.046 115.610 114.554 0.017 0.000 2.797 42 T HA 0.788 5.139 4.350 0.003 0.000 0.279 42 T C -0.463 174.244 174.700 0.012 0.000 0.991 42 T CA -0.599 61.511 62.100 0.018 0.000 0.979 42 T CB 1.206 70.084 68.868 0.016 0.000 0.943 42 T HN 1.043 nan 8.240 nan 0.000 0.444 43 A N 2.246 125.072 122.820 0.009 0.000 2.515 43 A HA 0.891 5.213 4.320 0.003 0.000 0.296 43 A C -0.540 177.044 177.584 0.000 0.000 1.094 43 A CA -0.782 51.257 52.037 0.002 0.000 0.718 43 A CB 1.790 20.787 19.000 -0.005 0.000 1.307 43 A HN 0.650 nan 8.150 nan 0.000 0.408 44 S N 0.571 116.270 115.700 -0.002 0.000 2.536 44 S HA 0.573 5.045 4.470 0.003 0.000 0.287 44 S C -1.045 173.552 174.600 -0.006 0.000 1.101 44 S CA -0.539 57.660 58.200 -0.002 0.000 0.950 44 S CB 1.194 64.395 63.200 0.002 0.000 1.056 44 S HN 0.535 nan 8.310 nan 0.000 0.481 45 L N 3.788 125.007 121.223 -0.007 0.000 2.283 45 L HA 0.472 4.814 4.340 0.003 0.000 0.287 45 L C -0.083 176.786 176.870 -0.002 0.000 1.073 45 L CA -0.125 54.710 54.840 -0.007 0.000 0.822 45 L CB 0.541 42.594 42.059 -0.010 0.000 1.186 45 L HN 0.539 nan 8.230 nan 0.000 0.436 46 V N 2.902 122.815 119.914 -0.001 0.000 2.604 46 V HA 0.645 4.767 4.120 0.003 0.000 0.305 46 V C 0.310 176.405 176.094 0.002 0.000 1.043 46 V CA -0.503 61.797 62.300 0.001 0.000 0.888 46 V CB 2.082 33.906 31.823 0.002 0.000 0.995 46 V HN 0.853 nan 8.190 nan 0.000 0.429 47 T N 3.349 117.905 114.554 0.003 0.000 2.919 47 T HA 0.401 4.753 4.350 0.003 0.000 0.302 47 T C 0.643 175.345 174.700 0.003 0.000 1.031 47 T CA -0.282 61.820 62.100 0.003 0.000 1.127 47 T CB 1.030 69.900 68.868 0.003 0.000 0.952 47 T HN 0.798 nan 8.240 nan 0.000 0.540 48 R N 0.540 121.043 120.500 0.004 0.000 2.312 48 R HA 0.222 4.564 4.340 0.003 0.000 0.205 48 R C 0.724 177.026 176.300 0.003 0.000 0.904 48 R CA 0.150 56.252 56.100 0.003 0.000 1.052 48 R CB 0.212 30.514 30.300 0.004 0.000 1.014 48 R HN 0.935 nan 8.270 nan 0.000 0.503 49 E N -1.814 118.388 120.200 0.003 0.000 2.445 49 E HA 0.611 4.962 4.350 0.003 0.000 0.279 49 E C -1.433 175.168 176.600 0.001 0.000 1.018 49 E CA -1.224 55.177 56.400 0.002 0.000 0.816 49 E CB 0.972 30.674 29.700 0.003 0.000 1.356 49 E HN -0.072 nan 8.360 nan 0.000 0.462 50 A N 0.111 122.931 122.820 0.000 0.000 2.304 50 A HA 0.837 5.159 4.320 0.003 0.000 0.271 50 A C 0.424 178.008 177.584 -0.001 0.000 1.091 50 A CA 0.499 52.535 52.037 -0.000 0.000 0.812 50 A CB 0.631 19.630 19.000 -0.002 0.000 1.056 50 A HN 1.017 nan 8.150 nan 0.000 0.489 51 G N -1.392 107.407 108.800 -0.001 0.000 2.333 51 G HA2 0.472 4.434 3.960 0.003 0.000 0.288 51 G HA3 0.472 4.434 3.960 0.003 0.000 0.288 51 G C -1.606 173.292 174.900 -0.004 0.000 1.286 51 G CA -0.047 45.052 45.100 -0.003 0.000 0.865 51 G HN 1.205 nan 8.290 nan 0.000 0.506 52 V N 0.125 120.035 119.914 -0.007 0.000 2.513 52 V HA 0.664 4.785 4.120 0.003 0.000 0.299 52 V C 0.259 176.347 176.094 -0.011 0.000 1.035 52 V CA -0.753 61.541 62.300 -0.010 0.000 0.889 52 V CB 1.365 33.178 31.823 -0.017 0.000 0.988 52 V HN 1.014 nan 8.190 nan 0.000 0.440 53 V N 4.808 124.719 119.914 -0.005 0.000 2.509 53 V HA 0.923 5.045 4.120 0.003 0.000 0.284 53 V C 0.141 176.239 176.094 0.006 0.000 1.047 53 V CA 0.233 62.535 62.300 0.004 0.000 0.952 53 V CB 1.211 33.040 31.823 0.011 0.000 0.988 53 V HN 1.206 nan 8.190 nan 0.000 0.469 54 A N 4.279 127.112 122.820 0.022 0.000 2.574 54 A HA 0.761 5.083 4.320 0.003 0.000 0.297 54 A C 0.473 178.125 177.584 0.113 0.000 1.062 54 A CA 0.009 52.079 52.037 0.055 0.000 0.686 54 A CB 1.511 20.500 19.000 -0.018 0.000 1.285 54 A HN 2.371 nan 8.150 nan 0.000 0.403 55 G N 0.024 108.947 108.800 0.205 0.000 2.131 55 G HA2 -0.097 3.865 3.960 0.003 0.000 0.223 55 G HA3 -0.097 3.865 3.960 0.003 0.000 0.223 55 G C 0.560 175.492 174.900 0.053 0.000 0.990 55 G CA 0.393 45.574 45.100 0.135 0.000 0.671 55 G HN 1.095 nan 8.290 nan 0.000 0.521 56 L N 1.073 122.328 121.223 0.053 0.000 2.131 56 L HA 0.069 4.410 4.340 0.003 0.000 0.210 56 L C 2.325 179.195 176.870 0.001 0.000 1.092 56 L CA 2.334 57.187 54.840 0.021 0.000 0.759 56 L CB -0.533 41.542 42.059 0.028 0.000 0.903 56 L HN 0.310 nan 8.230 nan 0.000 0.435 57 D N -1.029 119.369 120.400 -0.004 0.000 2.178 57 D HA -0.117 4.524 4.640 0.003 0.000 0.202 57 D C 2.303 178.574 176.300 -0.048 0.000 0.974 57 D CA 0.996 54.979 54.000 -0.028 0.000 0.841 57 D CB 0.007 40.772 40.800 -0.058 0.000 0.953 57 D HN 0.184 nan 8.370 nan 0.000 0.478 58 V N 1.423 121.304 119.914 -0.056 0.000 2.594 58 V HA -0.207 3.915 4.120 0.003 0.000 0.253 58 V C 2.483 178.545 176.094 -0.054 0.000 1.069 58 V CA 1.538 63.801 62.300 -0.061 0.000 1.082 58 V CB -0.727 31.064 31.823 -0.055 0.000 0.680 58 V HN 0.162 nan 8.190 nan 0.000 0.469 59 A N 0.100 122.890 122.820 -0.050 0.000 1.854 59 A HA -0.088 4.234 4.320 0.003 0.000 0.214 59 A C 2.085 179.600 177.584 -0.115 0.000 1.192 59 A CA 1.376 53.370 52.037 -0.072 0.000 0.611 59 A CB -0.498 18.466 19.000 -0.061 0.000 0.832 59 A HN 0.369 nan 8.150 nan 0.000 0.442 60 L N -0.031 121.136 121.223 -0.092 0.000 2.042 60 L HA -0.152 4.190 4.340 0.003 0.000 0.210 60 L C 2.514 179.352 176.870 -0.054 0.000 1.076 60 L CA 1.462 56.244 54.840 -0.096 0.000 0.749 60 L CB -1.534 40.540 42.059 0.024 0.000 0.893 60 L HN 0.374 nan 8.230 nan 0.000 0.432 61 L N -1.091 120.113 121.223 -0.032 0.000 2.131 61 L HA -0.223 4.119 4.340 0.003 0.000 0.210 61 L C 2.337 179.190 176.870 -0.029 0.000 1.092 61 L CA 1.343 56.172 54.840 -0.018 0.000 0.759 61 L CB -0.819 41.218 42.059 -0.037 0.000 0.903 61 L HN 0.311 nan 8.230 nan 0.000 0.435 62 T N -0.191 114.328 114.554 -0.060 0.000 2.821 62 T HA -0.105 4.247 4.350 0.003 0.000 0.267 62 T C 1.876 176.534 174.700 -0.069 0.000 1.046 62 T CA 0.791 62.856 62.100 -0.060 0.000 1.139 62 T CB -0.045 68.783 68.868 -0.067 0.000 0.871 62 T HN 0.019 nan 8.240 nan 0.000 0.454 63 L N 2.008 123.146 121.223 -0.143 0.000 2.027 63 L HA 0.014 4.356 4.340 0.003 0.000 0.206 63 L C 2.272 179.167 176.870 0.042 0.000 1.074 63 L CA 1.454 56.181 54.840 -0.187 0.000 0.745 63 L CB -1.506 40.125 42.059 -0.713 0.000 0.898 63 L HN 0.184 nan 8.230 nan 0.000 0.433 64 N N -0.081 118.700 118.700 0.135 0.000 2.060 64 N HA -0.251 4.491 4.740 0.003 0.000 0.195 64 N C 1.880 177.444 175.510 0.090 0.000 1.028 64 N CA 1.388 54.550 53.050 0.186 0.000 0.861 64 N CB -0.168 38.396 38.487 0.129 0.000 1.029 64 N HN 0.327 nan 8.380 nan 0.000 0.428 65 E N 0.327 120.553 120.200 0.044 0.000 2.106 65 E HA -0.035 4.316 4.350 0.003 0.000 0.192 65 E C 1.781 178.395 176.600 0.023 0.000 0.984 65 E CA 0.661 57.075 56.400 0.023 0.000 0.806 65 E CB 0.020 29.721 29.700 0.003 0.000 0.750 65 E HN 0.129 nan 8.360 nan 0.000 0.458 66 V N -0.266 119.661 119.914 0.021 0.000 2.426 66 V HA -0.042 4.079 4.120 0.003 0.000 0.242 66 V C 2.042 178.160 176.094 0.040 0.000 1.036 66 V CA 1.195 63.506 62.300 0.018 0.000 1.044 66 V CB -0.181 31.641 31.823 -0.001 0.000 0.688 66 V HN 0.227 nan 8.190 nan 0.000 0.462 67 L N -0.143 121.125 121.223 0.075 0.000 2.590 67 L HA 0.536 4.878 4.340 0.003 0.000 0.227 67 L C 1.044 177.984 176.870 0.117 0.000 1.099 67 L CA 0.636 55.543 54.840 0.110 0.000 0.872 67 L CB -0.184 41.983 42.059 0.180 0.000 1.088 67 L HN 0.495 nan 8.230 nan 0.000 0.479 68 G N -0.016 108.856 108.800 0.120 0.000 2.716 68 G HA2 -0.241 3.721 3.960 0.003 0.000 0.686 68 G HA3 -0.241 3.721 3.960 0.003 0.000 0.686 68 G C 0.458 175.395 174.900 0.062 0.000 1.337 68 G CA -0.232 44.912 45.100 0.074 0.000 0.829 68 G HN 0.042 nan 8.290 nan 0.000 0.599 69 T N 0.704 115.255 114.554 -0.005 0.000 2.699 69 T HA -0.170 4.181 4.350 0.003 0.000 0.268 69 T C 1.740 176.265 174.700 -0.291 0.000 1.036 69 T CA 1.772 63.794 62.100 -0.130 0.000 1.147 69 T CB -0.172 68.642 68.868 -0.089 0.000 0.862 69 T HN 0.625 nan 8.240 nan 0.000 0.446 70 N N 0.924 119.528 118.700 -0.160 0.000 2.322 70 N HA 0.154 4.896 4.740 0.003 0.000 0.216 70 N C 1.377 176.820 175.510 -0.112 0.000 1.144 70 N CA 0.139 53.097 53.050 -0.154 0.000 0.830 70 N CB 0.429 38.865 38.487 -0.085 0.000 1.034 70 N HN 0.494 nan 8.380 nan 0.000 0.484 71 G N -0.119 108.624 108.800 -0.096 0.000 3.020 71 G HA2 0.082 4.044 3.960 0.003 0.000 0.217 71 G HA3 0.082 4.044 3.960 0.003 0.000 0.217 71 G C 0.042 175.014 174.900 0.120 0.000 1.144 71 G CA 0.176 45.300 45.100 0.040 0.000 0.760 71 G HN 0.368 nan 8.290 nan 0.000 0.548 72 Y N -2.230 118.069 120.300 -0.002 0.000 2.670 72 Y HA 0.802 5.353 4.550 0.002 0.000 0.334 72 Y C -0.994 174.906 175.900 -0.001 0.000 1.185 72 Y CA -2.246 55.853 58.100 -0.001 0.000 1.053 72 Y CB 1.152 39.611 38.460 -0.002 0.000 1.298 72 Y HN -0.091 nan 8.280 nan 0.000 0.459 73 R N 1.420 122.026 120.500 0.176 0.000 2.538 73 R HA 0.706 5.048 4.340 0.003 0.000 0.292 73 R C -2.246 174.153 176.300 0.165 0.000 1.008 73 R CA -0.865 55.284 56.100 0.082 0.000 0.896 73 R CB 2.190 32.508 30.300 0.029 0.000 1.187 73 R HN 0.744 nan 8.270 nan 0.000 0.440 74 V N 6.951 126.956 119.914 0.152 0.000 2.353 74 V HA 0.097 4.219 4.120 0.003 0.000 0.264 74 V C 0.753 176.888 176.094 0.068 0.000 1.049 74 V CA -0.286 62.090 62.300 0.127 0.000 0.896 74 V CB 1.103 33.007 31.823 0.135 0.000 1.025 74 V HN 0.764 nan 8.190 nan 0.000 0.475 75 L N 2.751 124.006 121.223 0.054 0.000 2.179 75 L HA 0.256 4.598 4.340 0.003 0.000 0.208 75 L C 0.757 177.644 176.870 0.029 0.000 1.096 75 L CA 1.305 56.166 54.840 0.035 0.000 0.779 75 L CB -0.528 41.549 42.059 0.029 0.000 0.922 75 L HN 0.679 nan 8.230 nan 0.000 0.443 76 D N -1.462 118.957 120.400 0.031 0.000 2.663 76 D HA 0.491 5.133 4.640 0.003 0.000 0.233 76 D C -0.986 175.329 176.300 0.025 0.000 1.240 76 D CA -0.541 53.474 54.000 0.025 0.000 0.774 76 D CB 1.708 42.519 40.800 0.019 0.000 1.443 76 D HN 0.097 nan 8.370 nan 0.000 0.441 77 R N 0.235 120.749 120.500 0.023 0.000 2.692 77 R HA 0.767 5.109 4.340 0.003 0.000 0.269 77 R C -1.767 174.545 176.300 0.019 0.000 1.030 77 R CA -0.923 55.190 56.100 0.022 0.000 0.882 77 R CB 0.943 31.259 30.300 0.027 0.000 1.250 77 R HN 0.132 nan 8.270 nan 0.000 0.465 78 V N 0.988 120.913 119.914 0.018 0.000 2.966 78 V HA 0.350 4.472 4.120 0.003 0.000 0.317 78 V C -0.308 175.799 176.094 0.022 0.000 1.070 78 V CA -0.687 61.624 62.300 0.017 0.000 1.008 78 V CB 1.952 33.784 31.823 0.014 0.000 1.070 78 V HN 0.732 nan 8.190 nan 0.000 0.457 79 E N 1.521 121.734 120.200 0.021 0.000 2.277 79 E HA 0.285 4.637 4.350 0.003 0.000 0.274 79 E C -0.882 175.736 176.600 0.030 0.000 1.022 79 E CA -0.582 55.834 56.400 0.028 0.000 0.853 79 E CB 0.855 30.570 29.700 0.025 0.000 1.086 79 E HN 0.559 nan 8.360 nan 0.000 0.397 80 D N -0.107 120.321 120.400 0.046 0.000 2.443 80 D HA 0.258 4.900 4.640 0.003 0.000 0.239 80 D C 1.134 177.445 176.300 0.018 0.000 1.136 80 D CA 1.581 55.611 54.000 0.050 0.000 0.879 80 D CB 0.575 41.441 40.800 0.110 0.000 1.195 80 D HN 0.625 nan 8.370 nan 0.000 0.443 81 G N 0.926 109.723 108.800 -0.005 0.000 2.175 81 G HA2 -0.146 3.816 3.960 0.003 0.000 0.244 81 G HA3 -0.146 3.816 3.960 0.003 0.000 0.244 81 G C 0.394 175.289 174.900 -0.009 0.000 0.982 81 G CA 0.212 45.300 45.100 -0.021 0.000 0.641 81 G HN 0.815 nan 8.290 nan 0.000 0.527 82 A N 0.667 123.487 122.820 -0.000 0.000 2.401 82 A HA 0.694 5.016 4.320 0.003 0.000 0.259 82 A C 0.775 178.358 177.584 -0.001 0.000 1.103 82 A CA -0.211 51.827 52.037 0.002 0.000 0.789 82 A CB 0.387 19.391 19.000 0.006 0.000 1.035 82 A HN 0.328 nan 8.150 nan 0.000 0.491 83 R N 1.666 122.166 120.500 -0.001 0.000 2.298 83 R HA 0.423 4.765 4.340 0.003 0.000 0.310 83 R C -1.168 175.132 176.300 0.000 0.000 1.068 83 R CA -0.020 56.079 56.100 -0.001 0.000 0.957 83 R CB 1.073 31.372 30.300 -0.002 0.000 1.003 83 R HN 0.476 nan 8.270 nan 0.000 0.454 84 V N 6.636 126.550 119.914 0.000 0.000 2.709 84 V HA 0.410 4.532 4.120 0.003 0.000 0.308 84 V C -2.051 174.043 176.094 0.001 0.000 1.062 84 V CA -1.953 60.348 62.300 0.001 0.000 0.901 84 V CB 2.712 34.537 31.823 0.003 0.000 1.003 84 V HN 0.697 nan 8.190 nan 0.000 0.425 85 P HA 0.377 nan 4.420 nan 0.000 0.278 85 P C -2.498 174.803 177.300 0.001 0.000 1.266 85 P CA -1.637 61.463 63.100 0.001 0.000 0.807 85 P CB 0.972 32.672 31.700 0.001 0.000 1.094 86 P HA -0.179 nan 4.420 nan 0.000 0.209 86 P C 1.284 178.585 177.300 0.002 0.000 1.167 86 P CA 2.228 65.329 63.100 0.001 0.000 0.941 86 P CB -0.658 31.042 31.700 0.001 0.000 0.787 87 G N -0.772 108.029 108.800 0.002 0.000 3.374 87 G HA2 0.013 3.974 3.960 0.003 0.000 0.252 87 G HA3 0.013 3.974 3.960 0.003 0.000 0.252 87 G C 0.029 174.931 174.900 0.003 0.000 1.326 87 G CA -0.060 45.041 45.100 0.002 0.000 1.133 87 G HN 0.199 nan 8.290 nan 0.000 0.528 88 E N 0.758 120.960 120.200 0.003 0.000 2.354 88 E HA 0.502 4.854 4.350 0.003 0.000 0.269 88 E C 0.256 176.858 176.600 0.004 0.000 1.036 88 E CA -0.301 56.101 56.400 0.004 0.000 0.876 88 E CB 0.931 30.633 29.700 0.004 0.000 1.009 88 E HN 0.144 nan 8.360 nan 0.000 0.416 89 A N 5.663 128.486 122.820 0.005 0.000 2.279 89 A HA 0.272 4.594 4.320 0.003 0.000 0.306 89 A C 0.681 178.269 177.584 0.006 0.000 1.300 89 A CA -0.417 51.623 52.037 0.005 0.000 0.925 89 A CB 0.008 19.012 19.000 0.005 0.000 1.152 89 A HN 0.841 nan 8.150 nan 0.000 0.544 90 L N 1.782 123.009 121.223 0.005 0.000 2.131 90 L HA 0.176 4.518 4.340 0.003 0.000 0.206 90 L C 0.996 177.871 176.870 0.008 0.000 1.087 90 L CA 0.882 55.726 54.840 0.007 0.000 0.767 90 L CB -0.156 41.907 42.059 0.006 0.000 0.917 90 L HN 0.766 nan 8.230 nan 0.000 0.441 91 M N -0.778 118.826 119.600 0.005 0.000 2.373 91 M HA 0.299 4.780 4.480 0.003 0.000 0.290 91 M C -1.694 174.609 176.300 0.006 0.000 1.143 91 M CA -0.174 55.130 55.300 0.007 0.000 0.949 91 M CB 2.401 35.002 32.600 0.001 0.000 1.756 91 M HN -0.271 nan 8.290 nan 0.000 0.494 92 T N 5.752 120.314 114.554 0.014 0.000 2.792 92 T HA 0.765 5.117 4.350 0.003 0.000 0.280 92 T C -0.976 173.740 174.700 0.027 0.000 0.990 92 T CA -0.607 61.502 62.100 0.015 0.000 0.960 92 T CB 1.077 69.955 68.868 0.016 0.000 0.939 92 T HN 0.568 nan 8.240 nan 0.000 0.439 93 L N 0.247 121.486 121.223 0.027 0.000 2.341 93 L HA 0.870 5.212 4.340 0.003 0.000 0.254 93 L C -0.625 176.276 176.870 0.052 0.000 1.040 93 L CA -1.121 53.751 54.840 0.053 0.000 0.837 93 L CB 1.701 43.795 42.059 0.057 0.000 1.425 93 L HN 0.523 nan 8.230 nan 0.000 0.414 94 E N 0.166 120.413 120.200 0.079 0.000 2.218 94 E HA 0.822 5.174 4.350 0.003 0.000 0.263 94 E C -1.468 175.190 176.600 0.098 0.000 0.879 94 E CA -0.597 55.842 56.400 0.065 0.000 0.762 94 E CB 1.774 31.505 29.700 0.051 0.000 1.166 94 E HN 1.046 nan 8.360 nan 0.000 0.415 95 A N 3.769 126.636 122.820 0.078 0.000 2.588 95 A HA 0.330 4.651 4.320 0.003 0.000 0.290 95 A C -1.210 176.409 177.584 0.059 0.000 1.136 95 A CA -0.761 51.335 52.037 0.099 0.000 0.681 95 A CB 1.536 20.605 19.000 0.115 0.000 1.282 95 A HN 0.616 nan 8.150 nan 0.000 0.421 96 Q N 0.182 120.019 119.800 0.061 0.000 2.311 96 Q HA 0.172 4.513 4.340 0.003 0.000 0.272 96 Q C 0.427 176.443 176.000 0.028 0.000 1.012 96 Q CA 0.750 56.577 55.803 0.039 0.000 0.891 96 Q CB 0.593 29.354 28.738 0.039 0.000 1.201 96 Q HN 0.774 nan 8.270 nan 0.000 0.391 97 T N 4.488 119.053 114.554 0.020 0.000 2.684 97 T HA -0.169 4.183 4.350 0.003 0.000 0.267 97 T C 1.530 176.236 174.700 0.009 0.000 1.036 97 T CA 1.555 63.663 62.100 0.012 0.000 1.148 97 T CB -0.033 68.841 68.868 0.010 0.000 0.863 97 T HN 0.608 nan 8.240 nan 0.000 0.436 98 R N 0.475 120.981 120.500 0.011 0.000 2.091 98 R HA -0.058 4.284 4.340 0.003 0.000 0.238 98 R C 2.899 179.204 176.300 0.008 0.000 1.136 98 R CA 1.368 57.474 56.100 0.009 0.000 0.959 98 R CB -0.754 29.553 30.300 0.011 0.000 0.856 98 R HN 0.471 nan 8.270 nan 0.000 0.437 99 G N 0.979 109.787 108.800 0.012 0.000 2.418 99 G HA2 -0.226 3.736 3.960 0.003 0.000 0.217 99 G HA3 -0.226 3.736 3.960 0.003 0.000 0.217 99 G C 1.442 176.338 174.900 -0.006 0.000 1.158 99 G CA 0.374 45.479 45.100 0.009 0.000 0.771 99 G HN 0.122 nan 8.290 nan 0.000 0.545 100 L N -0.404 120.813 121.223 -0.009 0.000 2.012 100 L HA -0.083 4.258 4.340 0.003 0.000 0.210 100 L C 2.775 179.633 176.870 -0.019 0.000 1.073 100 L CA 0.554 55.380 54.840 -0.024 0.000 0.748 100 L CB -0.359 41.689 42.059 -0.018 0.000 0.891 100 L HN 0.147 nan 8.230 nan 0.000 0.431 101 L N -0.773 120.445 121.223 -0.009 0.000 2.191 101 L HA -0.156 4.185 4.340 0.003 0.000 0.212 101 L C 2.460 179.327 176.870 -0.005 0.000 1.103 101 L CA 1.750 56.586 54.840 -0.006 0.000 0.769 101 L CB -1.165 40.894 42.059 -0.001 0.000 0.908 101 L HN 0.219 nan 8.230 nan 0.000 0.438 102 T N -1.255 113.296 114.554 -0.005 0.000 2.978 102 T HA 0.045 4.396 4.350 0.003 0.000 0.262 102 T C 1.908 176.603 174.700 -0.009 0.000 1.063 102 T CA 0.912 63.011 62.100 -0.002 0.000 1.140 102 T CB -0.002 68.867 68.868 0.001 0.000 0.886 102 T HN 0.349 nan 8.240 nan 0.000 0.470 103 A N 1.358 124.167 122.820 -0.019 0.000 1.970 103 A HA 0.022 4.344 4.320 0.003 0.000 0.216 103 A C 2.069 179.634 177.584 -0.031 0.000 1.170 103 A CA 1.354 53.373 52.037 -0.030 0.000 0.645 103 A CB -0.497 18.474 19.000 -0.050 0.000 0.816 103 A HN 0.557 nan 8.150 nan 0.000 0.447 104 E N -0.111 120.073 120.200 -0.027 0.000 2.110 104 E HA -0.379 3.973 4.350 0.003 0.000 0.225 104 E C 2.226 178.815 176.600 -0.017 0.000 1.063 104 E CA 2.144 58.530 56.400 -0.023 0.000 0.906 104 E CB -0.171 29.520 29.700 -0.016 0.000 0.795 104 E HN 0.397 nan 8.360 nan 0.000 0.479 105 R N 0.068 120.562 120.500 -0.011 0.000 2.091 105 R HA -0.091 4.250 4.340 0.003 0.000 0.238 105 R C 2.317 178.611 176.300 -0.009 0.000 1.136 105 R CA 2.418 58.514 56.100 -0.007 0.000 0.959 105 R CB -1.110 29.189 30.300 -0.002 0.000 0.856 105 R HN 0.240 nan 8.270 nan 0.000 0.437 106 T N 0.804 115.350 114.554 -0.013 0.000 2.821 106 T HA -0.125 4.226 4.350 0.003 0.000 0.267 106 T C 1.701 176.388 174.700 -0.021 0.000 1.046 106 T CA 1.570 63.660 62.100 -0.017 0.000 1.139 106 T CB -0.204 68.652 68.868 -0.020 0.000 0.871 106 T HN 0.354 nan 8.240 nan 0.000 0.454 107 M N 0.418 120.003 119.600 -0.026 0.000 2.077 107 M HA -0.057 4.424 4.480 0.003 0.000 0.261 107 M C 1.777 178.067 176.300 -0.016 0.000 1.070 107 M CA 1.521 56.803 55.300 -0.031 0.000 1.125 107 M CB -0.201 32.372 32.600 -0.046 0.000 1.339 107 M HN 0.105 nan 8.290 nan 0.000 0.409 108 L N 1.515 122.731 121.223 -0.012 0.000 2.042 108 L HA -0.211 4.131 4.340 0.003 0.000 0.210 108 L C 2.177 179.055 176.870 0.012 0.000 1.076 108 L CA 1.713 56.553 54.840 -0.000 0.000 0.749 108 L CB -1.768 40.291 42.059 -0.001 0.000 0.893 108 L HN 0.396 nan 8.230 nan 0.000 0.432 109 N N -0.826 117.878 118.700 0.008 0.000 2.104 109 N HA -0.162 4.579 4.740 0.003 0.000 0.190 109 N C 1.774 177.302 175.510 0.030 0.000 1.024 109 N CA 0.924 53.982 53.050 0.014 0.000 0.853 109 N CB -0.305 38.178 38.487 -0.007 0.000 1.008 109 N HN 0.124 nan 8.380 nan 0.000 0.424 110 L N 0.658 121.890 121.223 0.016 0.000 2.007 110 L HA -0.040 4.301 4.340 0.003 0.000 0.205 110 L C 2.423 179.336 176.870 0.071 0.000 1.073 110 L CA 1.210 56.069 54.840 0.032 0.000 0.744 110 L CB -1.481 40.578 42.059 0.001 0.000 0.898 110 L HN 0.118 nan 8.230 nan 0.000 0.435 111 V N -1.466 118.474 119.914 0.043 0.000 2.626 111 V HA -0.050 4.072 4.120 0.003 0.000 0.252 111 V C 2.236 178.361 176.094 0.051 0.000 1.067 111 V CA 1.722 64.049 62.300 0.046 0.000 1.081 111 V CB -1.050 30.788 31.823 0.024 0.000 0.686 111 V HN 0.378 nan 8.190 nan 0.000 0.468 112 G N -0.754 108.080 108.800 0.056 0.000 2.394 112 G HA2 -0.264 3.697 3.960 0.003 0.000 0.215 112 G HA3 -0.264 3.697 3.960 0.003 0.000 0.215 112 G C 1.418 176.364 174.900 0.076 0.000 1.165 112 G CA 1.016 46.148 45.100 0.053 0.000 0.784 112 G HN 0.721 nan 8.290 nan 0.000 0.535 113 H N 0.560 119.634 119.070 0.006 0.000 2.326 113 H HA 0.107 4.665 4.556 0.004 0.000 0.301 113 H C 2.491 177.825 175.328 0.009 0.000 1.081 113 H CA 1.383 57.435 56.048 0.008 0.000 1.334 113 H CB -0.213 29.552 29.762 0.006 0.000 1.385 113 H HN 0.238 nan 8.280 nan 0.000 0.504 114 L N -0.682 120.583 121.223 0.070 0.000 2.201 114 L HA -0.096 4.246 4.340 0.003 0.000 0.212 114 L C 2.408 179.258 176.870 -0.034 0.000 1.105 114 L CA 1.071 55.918 54.840 0.012 0.000 0.775 114 L CB -0.311 41.813 42.059 0.108 0.000 0.913 114 L HN 0.248 nan 8.230 nan 0.000 0.440 115 S N 0.187 115.879 115.700 -0.014 0.000 2.395 115 S HA -0.036 4.436 4.470 0.003 0.000 0.225 115 S C 2.088 176.661 174.600 -0.046 0.000 1.027 115 S CA 0.960 59.147 58.200 -0.021 0.000 0.965 115 S CB -0.258 62.942 63.200 -0.001 0.000 0.812 115 S HN 0.573 nan 8.310 nan 0.000 0.482 116 G N 1.948 110.708 108.800 -0.066 0.000 2.440 116 G HA2 -0.169 3.793 3.960 0.003 0.000 0.218 116 G HA3 -0.169 3.793 3.960 0.003 0.000 0.218 116 G C 1.324 176.164 174.900 -0.099 0.000 1.154 116 G CA 0.704 45.758 45.100 -0.076 0.000 0.767 116 G HN 0.470 nan 8.290 nan 0.000 0.552 117 I N 1.298 121.770 120.570 -0.164 0.000 2.142 117 I HA -0.168 4.004 4.170 0.003 0.000 0.240 117 I C 3.296 179.356 176.117 -0.095 0.000 1.078 117 I CA 1.069 62.278 61.300 -0.153 0.000 1.343 117 I CB -0.220 37.664 38.000 -0.194 0.000 1.046 117 I HN 0.245 nan 8.210 nan 0.000 0.405 118 A N 0.098 122.865 122.820 -0.088 0.000 1.972 118 A HA -0.188 4.134 4.320 0.003 0.000 0.219 118 A C 2.356 179.918 177.584 -0.036 0.000 1.169 118 A CA 2.332 54.324 52.037 -0.074 0.000 0.635 118 A CB -1.007 17.943 19.000 -0.083 0.000 0.810 118 A HN 0.397 nan 8.150 nan 0.000 0.446 119 T N 0.268 114.807 114.554 -0.026 0.000 2.674 119 T HA -0.014 4.338 4.350 0.003 0.000 0.265 119 T C 2.293 177.009 174.700 0.027 0.000 1.039 119 T CA 1.689 63.787 62.100 -0.004 0.000 1.150 119 T CB -0.511 68.353 68.868 -0.007 0.000 0.864 119 T HN 0.593 nan 8.240 nan 0.000 0.427 120 A N 1.348 124.190 122.820 0.037 0.000 1.902 120 A HA -0.141 4.181 4.320 0.003 0.000 0.217 120 A C 2.599 180.312 177.584 0.215 0.000 1.181 120 A CA 2.437 54.546 52.037 0.121 0.000 0.623 120 A CB -1.359 17.703 19.000 0.104 0.000 0.818 120 A HN 0.581 nan 8.150 nan 0.000 0.443 121 T N -1.419 113.190 114.554 0.092 0.000 2.867 121 T HA 0.054 4.406 4.350 0.003 0.000 0.268 121 T C 1.838 176.614 174.700 0.127 0.000 1.057 121 T CA 1.817 63.970 62.100 0.088 0.000 1.136 121 T CB -0.445 68.404 68.868 -0.032 0.000 0.874 121 T HN 0.562 nan 8.240 nan 0.000 0.466 122 A N 0.906 123.771 122.820 0.075 0.000 2.015 122 A HA 0.435 4.757 4.320 0.003 0.000 0.219 122 A C 2.754 180.381 177.584 0.072 0.000 1.163 122 A CA 1.589 53.660 52.037 0.057 0.000 0.646 122 A CB -1.172 17.841 19.000 0.022 0.000 0.806 122 A HN 0.769 nan 8.150 nan 0.000 0.448 123 A N -1.316 121.557 122.820 0.089 0.000 1.929 123 A HA -0.071 4.251 4.320 0.003 0.000 0.216 123 A C 1.902 179.477 177.584 -0.015 0.000 1.176 123 A CA 1.231 53.276 52.037 0.015 0.000 0.628 123 A CB -0.741 18.243 19.000 -0.026 0.000 0.816 123 A HN 0.704 nan 8.150 nan 0.000 0.444 124 W N -0.317 120.971 121.300 -0.020 0.000 2.381 124 W HA -0.076 4.586 4.660 0.003 0.000 0.301 124 W C 2.323 178.837 176.519 -0.008 0.000 1.205 124 W CA 1.377 58.713 57.345 -0.015 0.000 1.285 124 W CB -0.679 28.767 29.460 -0.023 0.000 1.133 124 W HN 0.105 nan 8.180 nan 0.000 0.521 125 V N 0.529 120.576 119.914 0.221 0.000 2.343 125 V HA -0.303 3.818 4.120 0.003 0.000 0.247 125 V C 1.774 177.910 176.094 0.070 0.000 1.051 125 V CA 2.219 64.593 62.300 0.123 0.000 1.036 125 V CB -0.810 31.063 31.823 0.084 0.000 0.654 125 V HN 0.068 nan 8.190 nan 0.000 0.451 126 D N 0.308 120.733 120.400 0.043 0.000 2.144 126 D HA -0.090 4.552 4.640 0.003 0.000 0.200 126 D C 2.226 178.525 176.300 -0.002 0.000 0.978 126 D CA 1.497 55.504 54.000 0.011 0.000 0.833 126 D CB -0.332 40.464 40.800 -0.007 0.000 0.961 126 D HN 0.441 nan 8.370 nan 0.000 0.470 127 A N 0.684 123.492 122.820 -0.018 0.000 1.902 127 A HA -0.138 4.184 4.320 0.003 0.000 0.217 127 A C 2.149 179.735 177.584 0.004 0.000 1.181 127 A CA 1.840 53.849 52.037 -0.047 0.000 0.623 127 A CB -0.538 18.370 19.000 -0.153 0.000 0.818 127 A HN 0.255 nan 8.150 nan 0.000 0.443 128 V N -2.412 117.532 119.914 0.049 0.000 3.514 128 V HA 0.297 4.419 4.120 0.003 0.000 0.301 128 V C 0.687 176.806 176.094 0.042 0.000 1.346 128 V CA -0.031 62.306 62.300 0.062 0.000 1.156 128 V CB -1.270 30.615 31.823 0.103 0.000 1.029 128 V HN 0.447 nan 8.190 nan 0.000 0.428 129 R N 1.169 121.686 120.500 0.028 0.000 2.623 129 R HA 0.431 4.772 4.340 0.003 0.000 0.271 129 R C 1.333 177.642 176.300 0.014 0.000 1.043 129 R CA 1.336 57.448 56.100 0.019 0.000 1.083 129 R CB 0.185 30.492 30.300 0.012 0.000 0.974 129 R HN 0.894 nan 8.270 nan 0.000 0.436 130 G N 1.744 110.551 108.800 0.011 0.000 2.141 130 G HA2 -0.234 3.727 3.960 0.003 0.000 0.242 130 G HA3 -0.234 3.727 3.960 0.003 0.000 0.242 130 G C -0.009 174.896 174.900 0.008 0.000 0.982 130 G CA 0.298 45.403 45.100 0.007 0.000 0.662 130 G HN 0.700 nan 8.290 nan 0.000 0.527 131 T N -0.969 113.591 114.554 0.010 0.000 2.901 131 T HA 0.567 4.918 4.350 0.003 0.000 0.293 131 T C 1.231 175.930 174.700 -0.002 0.000 1.084 131 T CA -0.052 62.053 62.100 0.009 0.000 1.008 131 T CB 1.408 70.291 68.868 0.024 0.000 1.170 131 T HN 0.340 nan 8.240 nan 0.000 0.509 132 K N 0.575 120.964 120.400 -0.018 0.000 2.393 132 K HA 0.472 4.793 4.320 0.003 0.000 0.193 132 K C 0.754 177.318 176.600 -0.061 0.000 1.026 132 K CA -0.203 56.060 56.287 -0.041 0.000 1.064 132 K CB 0.263 32.728 32.500 -0.059 0.000 0.833 132 K HN 0.449 nan 8.250 nan 0.000 0.521 133 A N 2.013 124.811 122.820 -0.036 0.000 2.498 133 A HA 0.184 4.506 4.320 0.003 0.000 0.239 133 A C -0.719 176.872 177.584 0.010 0.000 1.068 133 A CA 0.010 52.027 52.037 -0.033 0.000 0.766 133 A CB 0.169 19.185 19.000 0.027 0.000 1.003 133 A HN 0.350 nan 8.150 nan 0.000 0.497 134 K N 1.345 121.770 120.400 0.042 0.000 2.259 134 K HA 0.550 4.872 4.320 0.003 0.000 0.249 134 K C -0.756 175.946 176.600 0.169 0.000 0.942 134 K CA -0.524 55.841 56.287 0.130 0.000 0.816 134 K CB 1.719 34.344 32.500 0.209 0.000 1.155 134 K HN 0.516 nan 8.250 nan 0.000 0.428 135 I N 3.301 123.929 120.570 0.097 0.000 2.325 135 I HA 0.296 4.467 4.170 0.003 0.000 0.291 135 I C 0.300 176.398 176.117 -0.032 0.000 1.019 135 I CA -0.216 61.099 61.300 0.024 0.000 1.302 135 I CB 0.569 38.582 38.000 0.020 0.000 1.401 135 I HN 0.473 nan 8.210 nan 0.000 0.485 136 R N 3.887 124.337 120.500 -0.084 0.000 2.873 136 R HA 0.475 4.817 4.340 0.003 0.000 0.264 136 R C -0.768 175.459 176.300 -0.122 0.000 1.026 136 R CA -0.843 55.186 56.100 -0.119 0.000 1.002 136 R CB 1.976 32.149 30.300 -0.211 0.000 1.174 136 R HN 0.577 nan 8.270 nan 0.000 0.488 137 D N -0.611 119.742 120.400 -0.077 0.000 2.564 137 D HA 0.381 5.022 4.640 0.003 0.000 0.273 137 D C 0.260 176.534 176.300 -0.042 0.000 1.192 137 D CA -0.420 53.526 54.000 -0.090 0.000 1.080 137 D CB 0.485 41.239 40.800 -0.077 0.000 1.160 137 D HN 0.545 nan 8.370 nan 0.000 0.607 138 T N -4.392 110.114 114.554 -0.080 0.000 2.645 138 T HA 0.475 4.827 4.350 0.003 0.000 0.273 138 T C 0.404 175.053 174.700 -0.085 0.000 0.960 138 T CA -0.999 61.032 62.100 -0.115 0.000 1.051 138 T CB 1.141 69.949 68.868 -0.100 0.000 1.366 138 T HN 0.284 nan 8.240 nan 0.000 0.536 139 R N 0.143 120.589 120.500 -0.090 0.000 2.388 139 R HA 0.213 4.555 4.340 0.003 0.000 0.247 139 R C 0.146 176.440 176.300 -0.010 0.000 0.931 139 R CA -0.095 55.977 56.100 -0.047 0.000 1.082 139 R CB 0.094 30.358 30.300 -0.060 0.000 1.135 139 R HN 0.449 nan 8.270 nan 0.000 0.525 140 K N 1.892 122.297 120.400 0.008 0.000 2.502 140 K HA 0.045 4.367 4.320 0.003 0.000 0.244 140 K C 0.047 176.692 176.600 0.076 0.000 1.249 140 K CA 0.060 56.384 56.287 0.063 0.000 1.193 140 K CB 0.359 32.956 32.500 0.161 0.000 1.674 140 K HN 0.088 nan 8.250 nan 0.000 0.302 141 T N -2.274 112.311 114.554 0.052 0.000 2.949 141 T HA 0.427 4.778 4.350 0.003 0.000 0.287 141 T C -0.047 174.689 174.700 0.060 0.000 1.034 141 T CA -1.133 61.003 62.100 0.061 0.000 1.018 141 T CB 1.240 70.139 68.868 0.052 0.000 1.135 141 T HN -0.077 nan 8.240 nan 0.000 0.532 142 L N 2.482 123.744 121.223 0.064 0.000 2.334 142 L HA 0.454 4.796 4.340 0.003 0.000 0.277 142 L C -2.006 174.880 176.870 0.028 0.000 1.075 142 L CA -2.523 52.341 54.840 0.040 0.000 0.804 142 L CB 0.482 42.554 42.059 0.023 0.000 1.174 142 L HN 0.599 nan 8.230 nan 0.000 0.438 143 P HA 0.116 nan 4.420 nan 0.000 0.261 143 P C 0.721 178.031 177.300 0.015 0.000 1.203 143 P CA 0.620 63.733 63.100 0.022 0.000 0.767 143 P CB 0.673 32.382 31.700 0.015 0.000 0.785 144 G N 2.989 111.807 108.800 0.031 0.000 2.213 144 G HA2 -0.247 3.715 3.960 0.003 0.000 0.236 144 G HA3 -0.247 3.715 3.960 0.003 0.000 0.236 144 G C 0.462 175.359 174.900 -0.004 0.000 0.991 144 G CA 0.062 45.174 45.100 0.021 0.000 0.629 144 G HN 0.498 nan 8.290 nan 0.000 0.517 145 L N 0.095 121.319 121.223 0.002 0.000 2.906 145 L HA 0.376 4.718 4.340 0.003 0.000 0.255 145 L C 2.264 179.146 176.870 0.020 0.000 1.166 145 L CA 0.291 55.125 54.840 -0.010 0.000 0.977 145 L CB 0.201 42.249 42.059 -0.019 0.000 1.313 145 L HN 0.247 nan 8.230 nan 0.000 0.549 146 R N 1.547 122.076 120.500 0.048 0.000 2.096 146 R HA -0.217 4.125 4.340 0.003 0.000 0.240 146 R C 2.244 178.582 176.300 0.063 0.000 1.139 146 R CA 1.938 58.084 56.100 0.075 0.000 0.952 146 R CB -0.107 30.263 30.300 0.117 0.000 0.854 146 R HN 0.348 nan 8.270 nan 0.000 0.436 147 A N 0.916 123.735 122.820 -0.001 0.000 1.902 147 A HA -0.110 4.212 4.320 0.003 0.000 0.217 147 A C 2.222 179.749 177.584 -0.094 0.000 1.181 147 A CA 1.288 53.249 52.037 -0.127 0.000 0.623 147 A CB -0.478 18.084 19.000 -0.731 0.000 0.818 147 A HN 0.364 nan 8.150 nan 0.000 0.443 148 L N -0.992 120.175 121.223 -0.093 0.000 2.027 148 L HA -0.232 4.110 4.340 0.003 0.000 0.206 148 L C 2.917 179.857 176.870 0.118 0.000 1.074 148 L CA 1.559 56.406 54.840 0.011 0.000 0.745 148 L CB -0.732 41.316 42.059 -0.018 0.000 0.898 148 L HN 0.478 nan 8.230 nan 0.000 0.433 149 Q N -0.061 119.791 119.800 0.088 0.000 2.135 149 Q HA -0.251 4.091 4.340 0.003 0.000 0.204 149 Q C 2.192 178.214 176.000 0.038 0.000 0.981 149 Q CA 1.461 57.307 55.803 0.072 0.000 0.856 149 Q CB -0.053 28.733 28.738 0.080 0.000 0.902 149 Q HN 0.221 nan 8.270 nan 0.000 0.425 150 K N 0.015 120.449 120.400 0.058 0.000 2.097 150 K HA -0.153 4.168 4.320 0.003 0.000 0.205 150 K C 1.702 178.334 176.600 0.053 0.000 1.050 150 K CA 0.914 57.231 56.287 0.050 0.000 0.938 150 K CB -0.326 32.224 32.500 0.084 0.000 0.718 150 K HN 0.256 nan 8.250 nan 0.000 0.442 151 Y N 0.433 120.718 120.300 -0.024 0.000 2.145 151 Y HA -0.166 4.386 4.550 0.003 0.000 0.286 151 Y C 1.909 177.794 175.900 -0.025 0.000 1.145 151 Y CA 1.616 59.699 58.100 -0.028 0.000 1.148 151 Y CB -0.683 37.747 38.460 -0.051 0.000 0.981 151 Y HN 0.031 nan 8.280 nan 0.000 0.507 152 A N 0.383 123.090 122.820 -0.187 0.000 1.908 152 A HA -0.207 4.115 4.320 0.003 0.000 0.218 152 A C 2.430 179.877 177.584 -0.228 0.000 1.181 152 A CA 2.642 54.526 52.037 -0.255 0.000 0.627 152 A CB -1.750 17.205 19.000 -0.074 0.000 0.818 152 A HN 0.725 nan 8.150 nan 0.000 0.445 153 V N -1.316 118.507 119.914 -0.152 0.000 2.427 153 V HA -0.184 3.938 4.120 0.003 0.000 0.248 153 V C 2.223 178.238 176.094 -0.132 0.000 1.051 153 V CA 2.361 64.585 62.300 -0.126 0.000 1.048 153 V CB -0.818 30.941 31.823 -0.106 0.000 0.666 153 V HN 0.551 nan 8.190 nan 0.000 0.456 154 R N -0.073 120.332 120.500 -0.158 0.000 2.096 154 R HA -0.110 4.232 4.340 0.003 0.000 0.235 154 R C 2.405 178.592 176.300 -0.187 0.000 1.127 154 R CA 2.054 58.068 56.100 -0.142 0.000 0.968 154 R CB -0.575 29.651 30.300 -0.123 0.000 0.861 154 R HN 0.662 nan 8.270 nan 0.000 0.440 155 T N -0.850 113.511 114.554 -0.322 0.000 2.821 155 T HA -0.085 4.266 4.350 0.003 0.000 0.267 155 T C 1.610 176.217 174.700 -0.155 0.000 1.046 155 T CA 1.341 63.265 62.100 -0.293 0.000 1.139 155 T CB -0.258 68.338 68.868 -0.454 0.000 0.871 155 T HN 0.491 nan 8.240 nan 0.000 0.454 156 G N -0.050 108.670 108.800 -0.134 0.000 2.679 156 G HA2 0.324 4.285 3.960 0.003 0.000 0.212 156 G HA3 0.324 4.285 3.960 0.003 0.000 0.212 156 G C 1.133 176.009 174.900 -0.041 0.000 1.137 156 G CA 0.621 45.679 45.100 -0.071 0.000 0.787 156 G HN 0.788 nan 8.290 nan 0.000 0.534 157 G N -1.785 106.984 108.800 -0.050 0.000 2.192 157 G HA2 0.041 4.003 3.960 0.003 0.000 0.193 157 G HA3 0.041 4.003 3.960 0.003 0.000 0.193 157 G C 0.710 175.602 174.900 -0.013 0.000 0.999 157 G CA 0.134 45.220 45.100 -0.022 0.000 0.659 157 G HN 0.938 nan 8.290 nan 0.000 0.503 158 G N -0.819 107.962 108.800 -0.032 0.000 2.588 158 G HA2 0.724 4.686 3.960 0.003 0.000 0.281 158 G HA3 0.724 4.686 3.960 0.003 0.000 0.281 158 G C 0.127 175.010 174.900 -0.029 0.000 1.236 158 G CA 0.277 45.359 45.100 -0.029 0.000 0.969 158 G HN 1.620 nan 8.290 nan 0.000 0.504 159 V N -1.339 118.558 119.914 -0.029 0.000 2.656 159 V HA 0.556 4.678 4.120 0.003 0.000 0.307 159 V C -0.724 175.331 176.094 -0.064 0.000 1.051 159 V CA -1.502 60.779 62.300 -0.032 0.000 0.893 159 V CB 1.703 33.525 31.823 -0.003 0.000 0.999 159 V HN 0.562 nan 8.190 nan 0.000 0.426 160 N N 2.760 121.434 118.700 -0.043 0.000 2.508 160 N HA 0.316 5.057 4.740 0.003 0.000 0.264 160 N C -0.174 175.310 175.510 -0.043 0.000 1.216 160 N CA 0.092 53.129 53.050 -0.022 0.000 0.943 160 N CB 0.764 39.262 38.487 0.018 0.000 1.113 160 N HN 1.039 nan 8.380 nan 0.000 0.447 161 H N 0.239 119.243 119.070 -0.109 0.000 2.965 161 H HA 0.300 4.858 4.556 0.003 0.000 0.220 161 H C 0.416 175.698 175.328 -0.077 0.000 1.548 161 H CA -0.807 55.160 56.048 -0.135 0.000 1.658 161 H CB 0.806 30.484 29.762 -0.141 0.000 1.509 161 H HN 0.504 nan 8.280 nan 0.000 0.930 162 R N 0.642 121.311 120.500 0.282 0.000 2.641 162 R HA 0.097 4.438 4.340 0.003 0.000 0.269 162 R C 0.112 176.440 176.300 0.047 0.000 1.074 162 R CA -0.187 55.977 56.100 0.107 0.000 1.133 162 R CB 0.460 30.804 30.300 0.074 0.000 1.029 162 R HN 0.532 nan 8.270 nan 0.000 0.488 163 L N 0.554 121.803 121.223 0.043 0.000 2.446 163 L HA 0.270 4.612 4.340 0.003 0.000 0.219 163 L C 1.086 177.975 176.870 0.032 0.000 1.116 163 L CA 0.751 55.625 54.840 0.056 0.000 0.844 163 L CB 0.042 42.149 42.059 0.080 0.000 0.970 163 L HN 1.007 nan 8.230 nan 0.000 0.457 164 G N -1.867 106.936 108.800 0.005 0.000 2.650 164 G HA2 0.321 4.283 3.960 0.003 0.000 0.310 164 G HA3 0.321 4.283 3.960 0.003 0.000 0.310 164 G C -0.518 174.372 174.900 -0.016 0.000 1.270 164 G CA -0.591 44.505 45.100 -0.007 0.000 0.810 164 G HN -0.305 nan 8.290 nan 0.000 0.493 165 L N 0.771 121.985 121.223 -0.016 0.000 2.240 165 L HA 0.248 4.590 4.340 0.003 0.000 0.211 165 L C 2.664 179.521 176.870 -0.021 0.000 1.106 165 L CA 2.304 57.135 54.840 -0.014 0.000 0.793 165 L CB -0.629 41.427 42.059 -0.005 0.000 0.927 165 L HN 0.702 nan 8.230 nan 0.000 0.446 166 G N -2.210 106.574 108.800 -0.026 0.000 2.986 166 G HA2 -0.123 3.839 3.960 0.003 0.000 0.213 166 G HA3 -0.123 3.839 3.960 0.003 0.000 0.213 166 G C 1.269 176.152 174.900 -0.029 0.000 1.156 166 G CA 0.092 45.174 45.100 -0.030 0.000 0.763 166 G HN 0.274 nan 8.290 nan 0.000 0.547 167 D N 0.861 121.246 120.400 -0.025 0.000 2.104 167 D HA 0.040 4.682 4.640 0.003 0.000 0.194 167 D C 1.014 177.309 176.300 -0.009 0.000 0.994 167 D CA 1.416 55.406 54.000 -0.018 0.000 0.830 167 D CB 0.210 41.006 40.800 -0.007 0.000 0.959 167 D HN 0.299 nan 8.370 nan 0.000 0.452 168 A N -1.119 121.697 122.820 -0.006 0.000 2.608 168 A HA 0.604 4.926 4.320 0.003 0.000 0.292 168 A C -1.251 176.327 177.584 -0.009 0.000 1.066 168 A CA -0.071 51.966 52.037 -0.001 0.000 0.676 168 A CB 1.173 20.186 19.000 0.022 0.000 1.277 168 A HN 0.150 nan 8.150 nan 0.000 0.413 169 A N 0.481 123.291 122.820 -0.016 0.000 2.327 169 A HA 0.728 5.050 4.320 0.003 0.000 0.283 169 A C -0.533 177.040 177.584 -0.017 0.000 1.127 169 A CA -0.223 51.793 52.037 -0.035 0.000 0.810 169 A CB 0.432 19.402 19.000 -0.050 0.000 1.066 169 A HN 1.557 nan 8.150 nan 0.000 0.492 170 L N 3.611 124.820 121.223 -0.024 0.000 2.568 170 L HA 0.398 4.740 4.340 0.003 0.000 0.262 170 L C -1.246 175.648 176.870 0.040 0.000 0.980 170 L CA -0.462 54.384 54.840 0.009 0.000 0.882 170 L CB 0.942 43.003 42.059 0.002 0.000 1.198 170 L HN 0.707 nan 8.230 nan 0.000 0.425 171 I N 4.669 125.260 120.570 0.035 0.000 2.421 171 I HA 0.118 4.290 4.170 0.003 0.000 0.291 171 I C 0.300 176.524 176.117 0.180 0.000 1.089 171 I CA 0.185 61.549 61.300 0.108 0.000 1.354 171 I CB 0.352 38.374 38.000 0.037 0.000 1.413 171 I HN 0.516 nan 8.210 nan 0.000 0.513 172 K N 4.442 125.045 120.400 0.339 0.000 2.267 172 K HA 0.176 4.498 4.320 0.003 0.000 0.236 172 K C 0.904 177.521 176.600 0.028 0.000 1.030 172 K CA -0.728 55.619 56.287 0.101 0.000 0.930 172 K CB 0.818 33.313 32.500 -0.008 0.000 1.182 172 K HN 0.557 nan 8.250 nan 0.000 0.474 173 D N 0.466 120.854 120.400 -0.020 0.000 2.123 173 D HA -0.229 4.413 4.640 0.003 0.000 0.196 173 D C 0.801 177.067 176.300 -0.057 0.000 0.992 173 D CA 1.617 55.604 54.000 -0.021 0.000 0.833 173 D CB -0.335 40.454 40.800 -0.018 0.000 0.954 173 D HN 0.330 nan 8.370 nan 0.000 0.455 174 N N 0.220 118.832 118.700 -0.145 0.000 2.309 174 N HA -0.110 4.632 4.740 0.003 0.000 0.182 174 N C 1.692 177.096 175.510 -0.178 0.000 1.018 174 N CA 0.745 53.690 53.050 -0.176 0.000 0.876 174 N CB -0.324 38.028 38.487 -0.226 0.000 0.972 174 N HN 0.482 nan 8.380 nan 0.000 0.434 175 H N 0.021 119.089 119.070 -0.003 0.000 2.372 175 H HA 0.118 4.675 4.556 0.003 0.000 0.301 175 H C 2.196 177.525 175.328 0.001 0.000 1.065 175 H CA 0.483 56.530 56.048 -0.003 0.000 1.364 175 H CB -0.300 29.460 29.762 -0.004 0.000 1.406 175 H HN -0.054 nan 8.280 nan 0.000 0.521 176 V N 1.557 121.538 119.914 0.112 0.000 2.287 176 V HA -0.281 3.840 4.120 0.003 0.000 0.248 176 V C 2.836 178.955 176.094 0.042 0.000 1.053 176 V CA 1.730 64.071 62.300 0.068 0.000 1.027 176 V CB -1.054 30.799 31.823 0.050 0.000 0.646 176 V HN 0.460 nan 8.190 nan 0.000 0.447 177 A N -0.027 122.806 122.820 0.022 0.000 1.865 177 A HA -0.165 4.156 4.320 0.003 0.000 0.217 177 A C 2.451 180.046 177.584 0.018 0.000 1.191 177 A CA 2.371 54.414 52.037 0.011 0.000 0.623 177 A CB -0.971 18.025 19.000 -0.007 0.000 0.826 177 A HN 0.595 nan 8.150 nan 0.000 0.444 178 A N -0.337 122.497 122.820 0.024 0.000 1.908 178 A HA 0.149 4.471 4.320 0.003 0.000 0.218 178 A C 2.405 180.012 177.584 0.038 0.000 1.181 178 A CA 2.171 54.228 52.037 0.033 0.000 0.627 178 A CB -0.943 18.088 19.000 0.052 0.000 0.818 178 A HN 1.178 nan 8.150 nan 0.000 0.445 179 A N -2.248 120.602 122.820 0.050 0.000 2.206 179 A HA 0.376 4.698 4.320 0.003 0.000 0.211 179 A C 2.117 179.718 177.584 0.029 0.000 1.158 179 A CA 1.306 53.367 52.037 0.039 0.000 0.761 179 A CB -0.929 18.098 19.000 0.045 0.000 0.801 179 A HN 1.892 nan 8.150 nan 0.000 0.473 180 G N -1.385 107.431 108.800 0.027 0.000 2.347 180 G HA2 -0.255 3.707 3.960 0.003 0.000 0.247 180 G HA3 -0.255 3.707 3.960 0.003 0.000 0.247 180 G C 0.486 175.399 174.900 0.023 0.000 1.037 180 G CA 1.042 46.155 45.100 0.021 0.000 0.622 180 G HN 1.804 nan 8.290 nan 0.000 0.521 181 S N -1.923 113.792 115.700 0.026 0.000 2.570 181 S HA 0.599 5.071 4.470 0.003 0.000 0.270 181 S C 1.234 175.853 174.600 0.031 0.000 1.149 181 S CA 0.412 58.627 58.200 0.026 0.000 0.837 181 S CB 1.634 64.847 63.200 0.022 0.000 1.124 181 S HN 0.931 nan 8.310 nan 0.000 0.465 182 V N 2.965 122.898 119.914 0.032 0.000 2.307 182 V HA -0.071 4.051 4.120 0.003 0.000 0.245 182 V C 2.346 178.457 176.094 0.028 0.000 1.045 182 V CA 2.047 64.368 62.300 0.035 0.000 1.024 182 V CB -0.955 30.891 31.823 0.038 0.000 0.651 182 V HN 0.734 nan 8.190 nan 0.000 0.449 183 V N 0.347 120.275 119.914 0.024 0.000 2.358 183 V HA -0.230 3.892 4.120 0.003 0.000 0.246 183 V C 2.352 178.455 176.094 0.015 0.000 1.047 183 V CA 2.086 64.397 62.300 0.019 0.000 1.035 183 V CB -0.760 31.074 31.823 0.018 0.000 0.658 183 V HN 0.517 nan 8.190 nan 0.000 0.452 184 D N 0.698 121.108 120.400 0.016 0.000 2.092 184 D HA -0.164 4.477 4.640 0.003 0.000 0.193 184 D C 2.281 178.588 176.300 0.011 0.000 0.994 184 D CA 1.866 55.874 54.000 0.013 0.000 0.828 184 D CB -0.474 40.335 40.800 0.016 0.000 0.963 184 D HN 0.417 nan 8.370 nan 0.000 0.450 185 A N 1.069 123.900 122.820 0.017 0.000 1.873 185 A HA -0.179 4.143 4.320 0.003 0.000 0.218 185 A C 2.373 179.954 177.584 -0.004 0.000 1.193 185 A CA 1.298 53.343 52.037 0.013 0.000 0.629 185 A CB -1.032 17.991 19.000 0.038 0.000 0.826 185 A HN 0.290 nan 8.150 nan 0.000 0.447 186 L N -1.175 120.050 121.223 0.002 0.000 2.012 186 L HA -0.230 4.112 4.340 0.003 0.000 0.210 186 L C 2.859 179.725 176.870 -0.008 0.000 1.073 186 L CA 1.482 56.319 54.840 -0.003 0.000 0.748 186 L CB -0.293 41.769 42.059 0.006 0.000 0.891 186 L HN 0.300 nan 8.230 nan 0.000 0.431 187 R N -0.008 120.490 120.500 -0.002 0.000 2.080 187 R HA -0.169 4.173 4.340 0.003 0.000 0.236 187 R C 2.225 178.520 176.300 -0.009 0.000 1.137 187 R CA 1.564 57.661 56.100 -0.004 0.000 0.943 187 R CB -1.312 28.989 30.300 0.001 0.000 0.846 187 R HN 0.519 nan 8.270 nan 0.000 0.431 188 A N 0.591 123.405 122.820 -0.011 0.000 1.917 188 A HA -0.161 4.161 4.320 0.003 0.000 0.219 188 A C 2.516 180.083 177.584 -0.028 0.000 1.182 188 A CA 2.095 54.122 52.037 -0.017 0.000 0.633 188 A CB -0.671 18.319 19.000 -0.016 0.000 0.819 188 A HN 0.147 nan 8.150 nan 0.000 0.448 189 V N 0.025 119.917 119.914 -0.037 0.000 2.453 189 V HA -0.186 3.935 4.120 0.003 0.000 0.247 189 V C 2.645 178.720 176.094 -0.032 0.000 1.048 189 V CA 1.740 64.011 62.300 -0.047 0.000 1.049 189 V CB -0.794 30.990 31.823 -0.065 0.000 0.672 189 V HN 0.466 nan 8.190 nan 0.000 0.457 190 R N 0.901 121.387 120.500 -0.022 0.000 2.091 190 R HA -0.133 4.209 4.340 0.003 0.000 0.238 190 R C 2.080 178.371 176.300 -0.015 0.000 1.136 190 R CA 1.564 57.654 56.100 -0.016 0.000 0.959 190 R CB -0.923 29.371 30.300 -0.010 0.000 0.856 190 R HN 0.559 nan 8.270 nan 0.000 0.437 191 N N 0.910 119.601 118.700 -0.015 0.000 2.142 191 N HA -0.102 4.640 4.740 0.003 0.000 0.186 191 N C 1.717 177.218 175.510 -0.015 0.000 1.023 191 N CA 1.552 54.595 53.050 -0.013 0.000 0.852 191 N CB -0.413 38.068 38.487 -0.011 0.000 0.998 191 N HN 0.214 nan 8.380 nan 0.000 0.424 192 A N 0.161 122.968 122.820 -0.020 0.000 1.872 192 A HA 0.375 4.697 4.320 0.003 0.000 0.214 192 A C 1.167 178.737 177.584 -0.023 0.000 1.187 192 A CA 1.392 53.415 52.037 -0.023 0.000 0.614 192 A CB -0.195 18.787 19.000 -0.029 0.000 0.826 192 A HN 0.286 nan 8.150 nan 0.000 0.442 193 A N -0.567 122.237 122.820 -0.026 0.000 3.159 193 A HA 0.565 4.886 4.320 0.003 0.000 0.330 193 A C -1.689 175.883 177.584 -0.020 0.000 1.032 193 A CA -0.771 51.251 52.037 -0.024 0.000 0.841 193 A CB 0.412 19.394 19.000 -0.029 0.000 1.093 193 A HN 0.225 nan 8.150 nan 0.000 0.478 194 P HA -0.136 nan 4.420 nan 0.000 0.228 194 P C 0.270 177.563 177.300 -0.011 0.000 1.151 194 P CA 1.260 64.352 63.100 -0.012 0.000 0.770 194 P CB 0.284 31.978 31.700 -0.010 0.000 0.786 195 D N -1.236 119.157 120.400 -0.012 0.000 2.338 195 D HA 0.007 4.649 4.640 0.003 0.000 0.208 195 D C 0.875 177.168 176.300 -0.011 0.000 0.997 195 D CA -0.113 53.880 54.000 -0.011 0.000 0.880 195 D CB -0.564 40.229 40.800 -0.011 0.000 0.980 195 D HN 0.111 nan 8.370 nan 0.000 0.509 196 L N 1.998 123.212 121.223 -0.014 0.000 2.417 196 L HA 0.348 4.690 4.340 0.003 0.000 0.268 196 L C -2.317 174.546 176.870 -0.011 0.000 1.158 196 L CA -1.724 53.107 54.840 -0.014 0.000 0.819 196 L CB 0.654 42.701 42.059 -0.020 0.000 1.112 196 L HN -0.256 nan 8.230 nan 0.000 0.458 197 P HA 0.111 nan 4.420 nan 0.000 0.268 197 P C -1.266 176.032 177.300 -0.003 0.000 1.204 197 P CA -0.214 62.884 63.100 -0.004 0.000 0.768 197 P CB 0.544 32.243 31.700 -0.002 0.000 0.842 198 C N 3.568 122.868 119.300 -0.000 0.000 2.396 198 C HA 0.491 4.953 4.460 0.003 0.000 0.321 198 C C -0.781 174.215 174.990 0.010 0.000 1.233 198 C CA -0.207 58.811 59.018 -0.001 0.000 1.440 198 C CB 0.110 27.846 27.740 -0.008 0.000 2.110 198 C HN 0.586 nan 8.230 nan 0.000 0.473 199 E N 2.590 122.800 120.200 0.018 0.000 2.222 199 E HA 0.597 4.949 4.350 0.003 0.000 0.267 199 E C -1.155 175.458 176.600 0.022 0.000 0.884 199 E CA -0.407 56.010 56.400 0.029 0.000 0.764 199 E CB 2.193 31.931 29.700 0.064 0.000 1.169 199 E HN 0.495 nan 8.360 nan 0.000 0.413 200 V N 2.323 122.248 119.914 0.018 0.000 2.495 200 V HA 0.321 4.443 4.120 0.003 0.000 0.298 200 V C -0.904 175.200 176.094 0.016 0.000 1.031 200 V CA -0.543 61.769 62.300 0.020 0.000 0.871 200 V CB 1.629 33.463 31.823 0.018 0.000 0.988 200 V HN 0.761 nan 8.190 nan 0.000 0.432 201 E N 5.462 125.676 120.200 0.024 0.000 2.167 201 E HA 0.553 4.905 4.350 0.003 0.000 0.284 201 E C -0.983 175.630 176.600 0.022 0.000 1.016 201 E CA -0.529 55.877 56.400 0.011 0.000 0.817 201 E CB 1.716 31.425 29.700 0.016 0.000 1.080 201 E HN 0.740 nan 8.360 nan 0.000 0.397 202 V N 1.935 121.855 119.914 0.011 0.000 2.680 202 V HA 0.425 4.547 4.120 0.003 0.000 0.309 202 V C -0.308 175.868 176.094 0.137 0.000 1.052 202 V CA -0.699 61.641 62.300 0.068 0.000 0.908 202 V CB 1.778 33.651 31.823 0.083 0.000 1.001 202 V HN 0.763 nan 8.190 nan 0.000 0.431 203 D N 1.424 121.941 120.400 0.195 0.000 2.440 203 D HA 0.290 4.931 4.640 0.003 0.000 0.216 203 D C 0.404 176.871 176.300 0.279 0.000 1.150 203 D CA 0.506 54.677 54.000 0.284 0.000 0.832 203 D CB 0.320 41.205 40.800 0.142 0.000 0.992 203 D HN 0.963 nan 8.370 nan 0.000 0.502 204 S N -1.330 114.526 115.700 0.260 0.000 2.565 204 S HA 0.366 4.838 4.470 0.003 0.000 0.269 204 S C 0.373 175.031 174.600 0.098 0.000 1.153 204 S CA -0.921 57.285 58.200 0.011 0.000 0.835 204 S CB 0.813 64.009 63.200 -0.005 0.000 1.122 204 S HN -0.014 nan 8.310 nan 0.000 0.462 205 L N 0.807 121.985 121.223 -0.075 0.000 2.201 205 L HA -0.025 4.317 4.340 0.003 0.000 0.212 205 L C 2.274 179.178 176.870 0.057 0.000 1.105 205 L CA 1.226 56.083 54.840 0.029 0.000 0.775 205 L CB -0.482 41.546 42.059 -0.051 0.000 0.913 205 L HN 0.718 nan 8.230 nan 0.000 0.440 206 E N -0.025 120.196 120.200 0.034 0.000 2.028 206 E HA -0.219 4.132 4.350 0.003 0.000 0.191 206 E C 2.216 178.847 176.600 0.053 0.000 0.988 206 E CA 1.135 57.558 56.400 0.039 0.000 0.799 206 E CB -0.173 29.544 29.700 0.027 0.000 0.755 206 E HN 0.420 nan 8.360 nan 0.000 0.447 207 Q N -0.158 119.681 119.800 0.066 0.000 2.124 207 Q HA -0.147 4.195 4.340 0.003 0.000 0.202 207 Q C 2.279 178.326 176.000 0.078 0.000 0.977 207 Q CA 1.108 56.953 55.803 0.070 0.000 0.850 207 Q CB -0.228 28.559 28.738 0.083 0.000 0.901 207 Q HN 0.212 nan 8.270 nan 0.000 0.429 208 L N 1.288 122.577 121.223 0.110 0.000 2.012 208 L HA -0.221 4.121 4.340 0.003 0.000 0.210 208 L C 1.493 178.405 176.870 0.071 0.000 1.073 208 L CA 1.988 56.891 54.840 0.104 0.000 0.748 208 L CB -0.439 41.718 42.059 0.163 0.000 0.891 208 L HN 0.080 nan 8.230 nan 0.000 0.431 209 D N 0.078 120.518 120.400 0.067 0.000 2.144 209 D HA -0.165 4.476 4.640 0.003 0.000 0.199 209 D C 2.200 178.524 176.300 0.041 0.000 0.984 209 D CA 1.563 55.593 54.000 0.050 0.000 0.834 209 D CB -0.225 40.602 40.800 0.046 0.000 0.955 209 D HN 0.560 nan 8.370 nan 0.000 0.465 210 A N 0.589 123.434 122.820 0.041 0.000 1.930 210 A HA -0.109 4.213 4.320 0.003 0.000 0.217 210 A C 2.366 179.968 177.584 0.030 0.000 1.175 210 A CA 1.830 53.887 52.037 0.033 0.000 0.627 210 A CB -0.463 18.557 19.000 0.033 0.000 0.815 210 A HN 0.251 nan 8.150 nan 0.000 0.443 211 V N -3.143 116.791 119.914 0.033 0.000 3.354 211 V HA 0.120 4.241 4.120 0.003 0.000 0.258 211 V C 2.063 178.171 176.094 0.024 0.000 1.159 211 V CA 0.759 63.076 62.300 0.027 0.000 1.125 211 V CB -0.687 31.153 31.823 0.027 0.000 0.774 211 V HN 0.384 nan 8.190 nan 0.000 0.464 212 L N 0.937 122.177 121.223 0.028 0.000 2.013 212 L HA -0.074 4.267 4.340 0.003 0.000 0.212 212 L C 0.537 177.419 176.870 0.020 0.000 1.073 212 L CA 2.541 57.395 54.840 0.024 0.000 0.753 212 L CB -1.612 40.464 42.059 0.029 0.000 0.890 212 L HN 0.368 nan 8.230 nan 0.000 0.432 213 P HA -0.181 nan 4.420 nan 0.000 0.218 213 P C 0.932 178.240 177.300 0.013 0.000 1.149 213 P CA 1.282 64.391 63.100 0.016 0.000 0.817 213 P CB -0.085 31.625 31.700 0.017 0.000 0.785 214 E N 0.331 120.539 120.200 0.014 0.000 2.409 214 E HA -0.073 4.278 4.350 0.003 0.000 0.198 214 E C 0.411 177.016 176.600 0.009 0.000 1.024 214 E CA 0.258 56.664 56.400 0.011 0.000 0.861 214 E CB -0.548 29.158 29.700 0.011 0.000 0.788 214 E HN 0.347 nan 8.360 nan 0.000 0.521 215 K N 0.927 121.333 120.400 0.011 0.000 3.653 215 K HA -0.139 4.183 4.320 0.003 0.000 0.275 215 K C -2.366 174.239 176.600 0.008 0.000 0.962 215 K CA 0.222 56.515 56.287 0.009 0.000 0.773 215 K CB -1.135 31.369 32.500 0.008 0.000 1.463 215 K HN 0.235 nan 8.250 nan 0.000 0.450 216 P HA 0.073 nan 4.420 nan 0.000 0.276 216 P C 0.424 177.730 177.300 0.010 0.000 1.252 216 P CA -0.117 62.988 63.100 0.008 0.000 0.802 216 P CB 0.810 32.516 31.700 0.009 0.000 1.035 217 E N -0.203 120.003 120.200 0.010 0.000 2.051 217 E HA -0.015 4.337 4.350 0.003 0.000 0.192 217 E C 0.321 176.935 176.600 0.023 0.000 0.991 217 E CA 1.390 57.798 56.400 0.014 0.000 0.799 217 E CB -0.190 29.517 29.700 0.012 0.000 0.748 217 E HN 0.353 nan 8.360 nan 0.000 0.449 218 L N -0.303 120.933 121.223 0.022 0.000 2.434 218 L HA 0.471 4.812 4.340 0.003 0.000 0.260 218 L C -1.135 175.746 176.870 0.018 0.000 0.983 218 L CA -0.561 54.297 54.840 0.030 0.000 0.820 218 L CB 2.246 44.324 42.059 0.033 0.000 1.361 218 L HN -0.111 nan 8.230 nan 0.000 0.410 219 I N 3.009 123.583 120.570 0.008 0.000 2.436 219 I HA 0.387 4.559 4.170 0.003 0.000 0.289 219 I C -0.869 175.223 176.117 -0.042 0.000 1.010 219 I CA -0.548 60.742 61.300 -0.017 0.000 1.098 219 I CB 2.266 40.249 38.000 -0.028 0.000 1.266 219 I HN 0.373 nan 8.210 nan 0.000 0.434 220 L N 7.379 128.571 121.223 -0.051 0.000 2.257 220 L HA 0.464 4.806 4.340 0.003 0.000 0.290 220 L C -0.755 176.005 176.870 -0.182 0.000 1.044 220 L CA -0.489 54.305 54.840 -0.076 0.000 0.810 220 L CB 0.628 42.672 42.059 -0.025 0.000 1.193 220 L HN 0.522 nan 8.230 nan 0.000 0.425 221 L N 4.904 125.939 121.223 -0.312 0.000 2.363 221 L HA 0.206 4.548 4.340 0.003 0.000 0.286 221 L C -0.214 176.409 176.870 -0.411 0.000 1.106 221 L CA -0.315 54.110 54.840 -0.692 0.000 0.859 221 L CB 0.267 41.764 42.059 -0.936 0.000 1.223 221 L HN 0.593 nan 8.230 nan 0.000 0.446 222 D N 4.851 125.134 120.400 -0.195 0.000 2.374 222 D HA 0.026 4.668 4.640 0.003 0.000 0.240 222 D C 0.485 176.887 176.300 0.169 0.000 1.229 222 D CA 0.208 54.212 54.000 0.007 0.000 0.895 222 D CB 0.175 40.998 40.800 0.040 0.000 1.046 222 D HN 0.443 nan 8.370 nan 0.000 0.498 223 N N 3.091 121.865 118.700 0.124 0.000 2.756 223 N HA -0.210 4.531 4.740 0.003 0.000 0.248 223 N C -0.911 174.790 175.510 0.319 0.000 1.062 223 N CA 0.358 53.511 53.050 0.172 0.000 0.696 223 N CB -0.962 37.600 38.487 0.125 0.000 0.946 223 N HN 0.300 nan 8.380 nan 0.000 0.548 224 F N 1.033 120.993 119.950 0.015 0.000 2.375 224 F HA 0.507 5.036 4.527 0.003 0.000 0.333 224 F C 1.356 177.191 175.800 0.059 0.000 1.104 224 F CA -0.912 57.074 58.000 -0.023 0.000 1.149 224 F CB 0.667 39.640 39.000 -0.045 0.000 1.190 224 F HN 0.107 nan 8.300 nan 0.000 0.533 225 A N 2.404 125.220 122.820 -0.007 0.000 2.346 225 A HA 0.396 4.718 4.320 0.003 0.000 0.252 225 A C 1.115 178.607 177.584 -0.152 0.000 1.089 225 A CA -0.448 51.551 52.037 -0.064 0.000 0.797 225 A CB 0.171 19.015 19.000 -0.260 0.000 1.047 225 A HN 0.657 nan 8.150 nan 0.000 0.494 226 V N 1.025 120.781 119.914 -0.263 0.000 2.332 226 V HA -0.247 3.875 4.120 0.003 0.000 0.248 226 V C 2.298 178.313 176.094 -0.131 0.000 1.055 226 V CA 2.338 64.388 62.300 -0.416 0.000 1.038 226 V CB -1.207 30.333 31.823 -0.472 0.000 0.651 226 V HN 1.064 nan 8.190 nan 0.000 0.450 227 W N 0.696 121.955 121.300 -0.068 0.000 2.363 227 W HA -0.188 4.474 4.660 0.003 0.000 0.296 227 W C 1.845 178.374 176.519 0.016 0.000 1.212 227 W CA 1.195 58.523 57.345 -0.028 0.000 1.260 227 W CB -0.989 28.452 29.460 -0.032 0.000 1.131 227 W HN 0.278 nan 8.180 nan 0.000 0.530 228 Q N 0.684 119.936 119.800 -0.912 0.000 2.172 228 Q HA -0.096 4.246 4.340 0.003 0.000 0.200 228 Q C 2.308 178.270 176.000 -0.063 0.000 0.964 228 Q CA 2.368 57.692 55.803 -0.797 0.000 0.855 228 Q CB -0.267 27.784 28.738 -1.145 0.000 0.918 228 Q HN 0.192 nan 8.270 nan 0.000 0.444 229 T N 0.449 115.037 114.554 0.056 0.000 2.857 229 T HA -0.174 4.178 4.350 0.003 0.000 0.266 229 T C 1.689 176.445 174.700 0.094 0.000 1.048 229 T CA 1.310 63.507 62.100 0.162 0.000 1.139 229 T CB -0.083 68.897 68.868 0.185 0.000 0.874 229 T HN 0.176 nan 8.240 nan 0.000 0.455 230 Q N 1.230 121.071 119.800 0.067 0.000 2.046 230 Q HA -0.086 4.256 4.340 0.003 0.000 0.200 230 Q C 2.278 178.332 176.000 0.090 0.000 0.975 230 Q CA 1.948 57.797 55.803 0.075 0.000 0.836 230 Q CB -0.904 27.887 28.738 0.089 0.000 0.896 230 Q HN 0.443 nan 8.270 nan 0.000 0.428 231 T N 0.680 115.301 114.554 0.112 0.000 2.652 231 T HA -0.198 4.154 4.350 0.003 0.000 0.267 231 T C 1.797 176.557 174.700 0.099 0.000 1.039 231 T CA 1.721 63.892 62.100 0.118 0.000 1.153 231 T CB -0.891 68.061 68.868 0.139 0.000 0.863 231 T HN 0.485 nan 8.240 nan 0.000 0.428 232 A N 1.043 123.934 122.820 0.118 0.000 1.927 232 A HA -0.133 4.189 4.320 0.003 0.000 0.220 232 A C 2.614 180.239 177.584 0.069 0.000 1.185 232 A CA 1.910 54.019 52.037 0.120 0.000 0.639 232 A CB -1.188 17.904 19.000 0.153 0.000 0.820 232 A HN 0.384 nan 8.150 nan 0.000 0.451 233 V N -0.561 119.388 119.914 0.059 0.000 2.427 233 V HA -0.287 3.835 4.120 0.003 0.000 0.248 233 V C 2.596 178.712 176.094 0.037 0.000 1.051 233 V CA 2.191 64.513 62.300 0.037 0.000 1.048 233 V CB -0.875 30.968 31.823 0.034 0.000 0.666 233 V HN 0.643 nan 8.190 nan 0.000 0.456 234 Q N -0.319 119.510 119.800 0.048 0.000 2.046 234 Q HA -0.160 4.182 4.340 0.003 0.000 0.200 234 Q C 2.527 178.552 176.000 0.041 0.000 0.975 234 Q CA 1.567 57.396 55.803 0.044 0.000 0.836 234 Q CB -0.170 28.600 28.738 0.053 0.000 0.896 234 Q HN 0.571 nan 8.270 nan 0.000 0.428 235 R N 0.146 120.676 120.500 0.050 0.000 2.075 235 R HA -0.070 4.272 4.340 0.003 0.000 0.232 235 R C 2.404 178.725 176.300 0.035 0.000 1.126 235 R CA 0.905 57.032 56.100 0.045 0.000 0.963 235 R CB -0.258 30.076 30.300 0.056 0.000 0.858 235 R HN 0.091 nan 8.270 nan 0.000 0.435 236 R N 1.533 122.053 120.500 0.033 0.000 2.083 236 R HA -0.164 4.177 4.340 0.003 0.000 0.237 236 R C 1.110 177.420 176.300 0.017 0.000 1.137 236 R CA 1.943 58.056 56.100 0.023 0.000 0.951 236 R CB -0.548 29.762 30.300 0.016 0.000 0.851 236 R HN 0.149 nan 8.270 nan 0.000 0.434 237 D N -0.082 120.328 120.400 0.016 0.000 2.221 237 D HA -0.112 4.530 4.640 0.003 0.000 0.204 237 D C 1.828 178.136 176.300 0.013 0.000 0.982 237 D CA 1.832 55.839 54.000 0.012 0.000 0.857 237 D CB 0.026 40.833 40.800 0.012 0.000 0.934 237 D HN 0.443 nan 8.370 nan 0.000 0.475 238 S N -0.725 114.986 115.700 0.018 0.000 2.456 238 S HA 0.106 4.577 4.470 0.003 0.000 0.224 238 S C 1.787 176.397 174.600 0.017 0.000 1.035 238 S CA -0.085 58.125 58.200 0.017 0.000 0.940 238 S CB 0.311 63.524 63.200 0.021 0.000 0.799 238 S HN 0.129 nan 8.310 nan 0.000 0.508 239 R N 1.028 121.539 120.500 0.019 0.000 2.195 239 R HA 0.493 4.835 4.340 0.003 0.000 0.197 239 R C 0.274 176.583 176.300 0.015 0.000 0.990 239 R CA 0.742 56.853 56.100 0.018 0.000 1.048 239 R CB 0.368 30.681 30.300 0.022 0.000 0.997 239 R HN 0.391 nan 8.270 nan 0.000 0.502 240 A N 1.131 123.959 122.820 0.014 0.000 3.307 240 A HA 0.344 4.666 4.320 0.003 0.000 0.289 240 A C -2.362 175.227 177.584 0.008 0.000 1.138 240 A CA -1.000 51.043 52.037 0.011 0.000 0.860 240 A CB 0.774 19.782 19.000 0.012 0.000 1.318 240 A HN -0.102 nan 8.150 nan 0.000 0.551 241 P HA -0.211 nan 4.420 nan 0.000 0.218 241 P C 1.716 179.015 177.300 -0.001 0.000 1.146 241 P CA 2.433 65.534 63.100 0.002 0.000 0.820 241 P CB 0.097 31.798 31.700 0.002 0.000 0.778 242 T N -4.881 109.674 114.554 0.001 0.000 3.067 242 T HA 0.055 4.407 4.350 0.003 0.000 0.261 242 T C 0.779 175.480 174.700 0.003 0.000 1.110 242 T CA 0.052 62.152 62.100 0.001 0.000 1.113 242 T CB -0.863 68.006 68.868 0.003 0.000 0.917 242 T HN -0.182 nan 8.240 nan 0.000 0.499 243 V N 2.732 122.648 119.914 0.004 0.000 2.614 243 V HA 0.321 4.443 4.120 0.003 0.000 0.291 243 V C 0.363 176.459 176.094 0.004 0.000 1.049 243 V CA -0.186 62.118 62.300 0.007 0.000 1.038 243 V CB 0.740 32.568 31.823 0.008 0.000 0.980 243 V HN 0.500 nan 8.190 nan 0.000 0.481 244 M N 5.158 124.766 119.600 0.014 0.000 2.363 244 M HA 0.486 4.968 4.480 0.003 0.000 0.343 244 M C -1.205 175.110 176.300 0.026 0.000 1.165 244 M CA -0.745 54.563 55.300 0.015 0.000 1.046 244 M CB 1.673 34.304 32.600 0.053 0.000 1.648 244 M HN 0.322 nan 8.290 nan 0.000 0.452 245 L N 2.264 123.491 121.223 0.007 0.000 2.334 245 L HA 0.494 4.836 4.340 0.003 0.000 0.276 245 L C -0.463 176.434 176.870 0.046 0.000 1.014 245 L CA -0.187 54.654 54.840 0.002 0.000 0.815 245 L CB 1.695 43.738 42.059 -0.026 0.000 1.268 245 L HN 0.651 nan 8.230 nan 0.000 0.428 246 E N 1.102 121.323 120.200 0.035 0.000 2.260 246 E HA 0.493 4.844 4.350 0.003 0.000 0.266 246 E C -1.366 175.218 176.600 -0.027 0.000 0.887 246 E CA -0.387 56.055 56.400 0.069 0.000 0.777 246 E CB 1.298 31.054 29.700 0.093 0.000 1.205 246 E HN 0.596 nan 8.360 nan 0.000 0.414 247 S N 2.391 118.074 115.700 -0.028 0.000 2.513 247 S HA 0.468 4.940 4.470 0.003 0.000 0.276 247 S C -0.588 173.947 174.600 -0.107 0.000 1.254 247 S CA -0.563 57.580 58.200 -0.096 0.000 1.053 247 S CB 1.440 64.582 63.200 -0.097 0.000 0.958 247 S HN 0.411 nan 8.310 nan 0.000 0.491 248 S N 1.409 117.037 115.700 -0.120 0.000 2.546 248 S HA 0.803 5.275 4.470 0.003 0.000 0.272 248 S C 0.151 174.702 174.600 -0.081 0.000 1.140 248 S CA 0.295 58.436 58.200 -0.098 0.000 0.920 248 S CB 1.060 64.220 63.200 -0.067 0.000 1.083 248 S HN 1.216 nan 8.310 nan 0.000 0.476 249 G N 2.850 111.609 108.800 -0.068 0.000 2.061 249 G HA2 0.126 4.087 3.960 0.003 0.000 0.059 249 G HA3 0.126 4.087 3.960 0.003 0.000 0.059 249 G C 0.368 175.262 174.900 -0.010 0.000 1.013 249 G CA 0.024 45.111 45.100 -0.023 0.000 1.185 249 G HN 1.459 nan 8.290 nan 0.000 0.410 250 G N 0.756 109.560 108.800 0.006 0.000 3.458 250 G HA2 0.519 4.481 3.960 0.003 0.000 0.256 250 G HA3 0.519 4.481 3.960 0.003 0.000 0.256 250 G C -0.441 174.464 174.900 0.009 0.000 0.938 250 G CA 0.083 45.210 45.100 0.044 0.000 1.890 250 G HN 0.416 nan 8.290 nan 0.000 0.639 251 L N 1.753 122.968 121.223 -0.012 0.000 2.307 251 L HA 0.635 4.977 4.340 0.003 0.000 0.282 251 L C 0.526 177.545 176.870 0.248 0.000 1.051 251 L CA -0.522 54.336 54.840 0.031 0.000 0.804 251 L CB 1.802 43.863 42.059 0.003 0.000 1.197 251 L HN 0.320 nan 8.230 nan 0.000 0.431 252 S N 2.174 118.021 115.700 0.245 0.000 2.570 252 S HA 0.425 4.897 4.470 0.003 0.000 0.286 252 S C 0.477 174.988 174.600 -0.148 0.000 1.099 252 S CA -0.721 57.579 58.200 0.167 0.000 0.913 252 S CB 1.257 64.509 63.200 0.088 0.000 1.085 252 S HN 0.421 nan 8.310 nan 0.000 0.480 253 L N 1.563 122.515 121.223 -0.450 0.000 2.127 253 L HA -0.056 4.286 4.340 0.003 0.000 0.211 253 L C 2.498 179.098 176.870 -0.450 0.000 1.089 253 L CA 1.933 56.220 54.840 -0.922 0.000 0.757 253 L CB -1.074 40.518 42.059 -0.778 0.000 0.899 253 L HN 0.825 nan 8.230 nan 0.000 0.434 254 Q N -1.280 118.391 119.800 -0.215 0.000 2.230 254 Q HA -0.077 4.265 4.340 0.003 0.000 0.202 254 Q C 1.866 177.840 176.000 -0.044 0.000 0.963 254 Q CA 1.659 57.397 55.803 -0.109 0.000 0.866 254 Q CB -1.200 27.508 28.738 -0.049 0.000 0.931 254 Q HN 0.689 nan 8.270 nan 0.000 0.452 255 T N -2.884 111.676 114.554 0.009 0.000 3.060 255 T HA 0.461 4.812 4.350 0.003 0.000 0.249 255 T C 1.889 176.723 174.700 0.223 0.000 1.079 255 T CA 0.405 62.593 62.100 0.147 0.000 1.013 255 T CB 0.113 69.158 68.868 0.295 0.000 0.975 255 T HN 0.215 nan 8.240 nan 0.000 0.518 256 A N 2.221 125.079 122.820 0.063 0.000 1.903 256 A HA 0.079 4.401 4.320 0.003 0.000 0.219 256 A C 2.755 180.433 177.584 0.156 0.000 1.191 256 A CA 2.164 54.270 52.037 0.114 0.000 0.638 256 A CB -1.460 17.478 19.000 -0.103 0.000 0.823 256 A HN 0.772 nan 8.150 nan 0.000 0.451 257 A N -1.447 121.415 122.820 0.070 0.000 1.969 257 A HA -0.012 4.310 4.320 0.003 0.000 0.218 257 A C 2.256 179.888 177.584 0.080 0.000 1.169 257 A CA 2.125 54.200 52.037 0.064 0.000 0.635 257 A CB -1.125 17.886 19.000 0.020 0.000 0.810 257 A HN 0.476 nan 8.150 nan 0.000 0.445 258 T N -1.236 113.366 114.554 0.080 0.000 2.746 258 T HA -0.148 4.204 4.350 0.003 0.000 0.267 258 T C 1.694 176.404 174.700 0.016 0.000 1.039 258 T CA 1.733 63.845 62.100 0.019 0.000 1.142 258 T CB -0.431 68.414 68.868 -0.038 0.000 0.866 258 T HN 0.568 nan 8.240 nan 0.000 0.444 259 Y N 1.341 121.673 120.300 0.053 0.000 2.220 259 Y HA 0.105 4.657 4.550 0.003 0.000 0.291 259 Y C 2.773 178.701 175.900 0.048 0.000 1.129 259 Y CA 0.691 58.826 58.100 0.059 0.000 1.161 259 Y CB -0.612 37.895 38.460 0.079 0.000 0.997 259 Y HN 0.182 nan 8.280 nan 0.000 0.522 260 A N 0.229 123.180 122.820 0.218 0.000 1.933 260 A HA -0.221 4.100 4.320 0.003 0.000 0.218 260 A C 1.988 179.618 177.584 0.077 0.000 1.175 260 A CA 1.852 53.965 52.037 0.128 0.000 0.628 260 A CB -0.597 18.468 19.000 0.109 0.000 0.814 260 A HN 0.520 nan 8.150 nan 0.000 0.444 261 E N -0.496 119.742 120.200 0.064 0.000 2.265 261 E HA -0.150 4.201 4.350 0.003 0.000 0.196 261 E C 2.113 178.731 176.600 0.030 0.000 0.996 261 E CA 1.415 57.836 56.400 0.035 0.000 0.832 261 E CB -0.352 29.362 29.700 0.023 0.000 0.756 261 E HN 0.892 nan 8.360 nan 0.000 0.491 262 T N -2.772 111.806 114.554 0.039 0.000 2.881 262 T HA -0.044 4.307 4.350 0.003 0.000 0.270 262 T C 1.625 176.345 174.700 0.033 0.000 1.068 262 T CA 1.169 63.290 62.100 0.036 0.000 1.131 262 T CB 0.099 68.995 68.868 0.048 0.000 0.871 262 T HN 0.310 nan 8.240 nan 0.000 0.479 263 G N 0.528 109.347 108.800 0.031 0.000 2.205 263 G HA2 -0.139 3.823 3.960 0.003 0.000 0.180 263 G HA3 -0.139 3.823 3.960 0.003 0.000 0.180 263 G C 0.172 175.069 174.900 -0.005 0.000 1.004 263 G CA -0.068 45.038 45.100 0.010 0.000 0.670 263 G HN 1.357 nan 8.290 nan 0.000 0.496 264 V N -1.068 118.854 119.914 0.014 0.000 3.209 264 V HA 0.273 4.394 4.120 0.003 0.000 0.305 264 V C 1.220 177.269 176.094 -0.076 0.000 1.127 264 V CA 1.039 63.333 62.300 -0.010 0.000 1.235 264 V CB 0.685 32.526 31.823 0.029 0.000 0.987 264 V HN 0.193 nan 8.190 nan 0.000 0.499 265 D N 0.382 120.689 120.400 -0.153 0.000 2.249 265 D HA 0.108 4.750 4.640 0.003 0.000 0.205 265 D C -0.210 175.748 176.300 -0.569 0.000 0.962 265 D CA 1.587 55.343 54.000 -0.406 0.000 0.860 265 D CB 0.269 40.746 40.800 -0.539 0.000 0.955 265 D HN 0.695 nan 8.370 nan 0.000 0.505 266 Y N -0.840 119.441 120.300 -0.031 0.000 2.625 266 Y HA 0.447 4.999 4.550 0.003 0.000 0.338 266 Y C -0.913 174.964 175.900 -0.039 0.000 1.123 266 Y CA -1.031 57.044 58.100 -0.043 0.000 1.046 266 Y CB 1.424 39.835 38.460 -0.082 0.000 1.299 266 Y HN -0.319 nan 8.280 nan 0.000 0.464 267 L N 1.797 123.108 121.223 0.147 0.000 2.404 267 L HA 0.783 5.125 4.340 0.003 0.000 0.272 267 L C -0.584 176.255 176.870 -0.051 0.000 0.980 267 L CA -0.732 54.126 54.840 0.029 0.000 0.836 267 L CB 1.699 43.792 42.059 0.057 0.000 1.238 267 L HN 0.752 nan 8.230 nan 0.000 0.408 268 A N 4.419 127.190 122.820 -0.082 0.000 2.279 268 A HA 0.676 4.997 4.320 0.003 0.000 0.306 268 A C -0.614 176.843 177.584 -0.212 0.000 1.300 268 A CA -0.410 51.565 52.037 -0.104 0.000 0.925 268 A CB 0.238 19.224 19.000 -0.024 0.000 1.152 268 A HN 0.395 nan 8.150 nan 0.000 0.544 269 V N 3.729 123.446 119.914 -0.329 0.000 2.293 269 V HA 0.358 4.479 4.120 0.003 0.000 0.275 269 V C 1.439 177.298 176.094 -0.392 0.000 1.021 269 V CA 0.251 62.254 62.300 -0.495 0.000 0.815 269 V CB 0.768 31.989 31.823 -1.003 0.000 1.025 269 V HN 1.005 nan 8.190 nan 0.000 0.448 270 G N 3.448 112.075 108.800 -0.288 0.000 2.422 270 G HA2 -0.135 3.827 3.960 0.003 0.000 0.218 270 G HA3 -0.135 3.827 3.960 0.003 0.000 0.218 270 G C 1.551 175.995 174.900 -0.760 0.000 1.140 270 G CA 1.034 45.972 45.100 -0.270 0.000 0.775 270 G HN 0.828 nan 8.290 nan 0.000 0.545 271 A N 0.506 122.838 122.820 -0.812 0.000 2.024 271 A HA 0.045 4.367 4.320 0.003 0.000 0.220 271 A C 2.265 179.563 177.584 -0.476 0.000 1.164 271 A CA 1.179 52.724 52.037 -0.820 0.000 0.643 271 A CB -0.326 18.498 19.000 -0.293 0.000 0.806 271 A HN 0.293 nan 8.150 nan 0.000 0.451 272 L N 0.113 121.083 121.223 -0.421 0.000 2.129 272 L HA -0.168 4.174 4.340 0.003 0.000 0.212 272 L C 2.689 179.429 176.870 -0.217 0.000 1.087 272 L CA 2.566 57.230 54.840 -0.293 0.000 0.757 272 L CB -0.867 41.000 42.059 -0.320 0.000 0.896 272 L HN 0.705 nan 8.230 nan 0.000 0.434 273 T N -5.156 109.268 114.554 -0.218 0.000 2.964 273 T HA 0.119 4.470 4.350 0.003 0.000 0.249 273 T C 0.590 175.297 174.700 0.013 0.000 1.000 273 T CA 0.035 62.082 62.100 -0.088 0.000 0.992 273 T CB -0.283 68.560 68.868 -0.041 0.000 1.087 273 T HN 0.427 nan 8.240 nan 0.000 0.489 274 H N 0.802 119.866 119.070 -0.011 0.000 2.508 274 H HA 0.734 5.292 4.556 0.003 0.000 0.344 274 H C 0.245 175.581 175.328 0.013 0.000 1.192 274 H CA -0.628 55.426 56.048 0.011 0.000 1.290 274 H CB 0.563 30.323 29.762 -0.003 0.000 1.571 274 H HN 0.001 nan 8.280 nan 0.000 0.555 275 S N -1.039 114.836 115.700 0.292 0.000 3.706 275 S HA -0.153 4.319 4.470 0.003 0.000 0.363 275 S C 0.012 174.653 174.600 0.068 0.000 0.999 275 S CA 0.590 58.905 58.200 0.191 0.000 1.143 275 S CB -2.241 61.115 63.200 0.261 0.000 0.902 275 S HN 1.024 nan 8.310 nan 0.000 0.476 276 V N -0.208 119.738 119.914 0.054 0.000 2.532 276 V HA 0.724 4.846 4.120 0.003 0.000 0.295 276 V C 0.241 176.346 176.094 0.017 0.000 1.041 276 V CA -0.980 61.311 62.300 -0.015 0.000 0.926 276 V CB 1.845 33.574 31.823 -0.157 0.000 0.992 276 V HN 0.446 nan 8.190 nan 0.000 0.457 277 R N 3.939 124.439 120.500 0.000 0.000 2.338 277 R HA 0.570 4.912 4.340 0.003 0.000 0.317 277 R C -0.813 175.490 176.300 0.005 0.000 0.968 277 R CA -0.608 55.503 56.100 0.018 0.000 0.849 277 R CB 1.841 32.153 30.300 0.020 0.000 1.128 277 R HN 0.820 nan 8.270 nan 0.000 0.448 278 V N 5.533 125.464 119.914 0.028 0.000 2.763 278 V HA -0.014 4.108 4.120 0.003 0.000 0.306 278 V C -0.123 175.980 176.094 0.015 0.000 1.059 278 V CA -0.046 62.272 62.300 0.030 0.000 1.138 278 V CB 0.874 32.728 31.823 0.052 0.000 0.940 278 V HN 0.562 nan 8.190 nan 0.000 0.489 279 L N 6.214 127.442 121.223 0.009 0.000 2.315 279 L HA 0.381 4.723 4.340 0.003 0.000 0.283 279 L C 0.029 176.907 176.870 0.013 0.000 1.089 279 L CA 0.120 54.964 54.840 0.007 0.000 0.833 279 L CB 0.807 42.867 42.059 0.002 0.000 1.170 279 L HN 0.715 nan 8.230 nan 0.000 0.442 280 D N 5.660 126.067 120.400 0.011 0.000 2.358 280 D HA 0.289 4.930 4.640 0.003 0.000 0.258 280 D C -0.645 175.660 176.300 0.009 0.000 1.223 280 D CA 0.500 54.507 54.000 0.011 0.000 0.886 280 D CB 0.191 40.997 40.800 0.010 0.000 1.120 280 D HN 0.436 nan 8.370 nan 0.000 0.482 281 I N 2.362 122.938 120.570 0.009 0.000 2.619 281 I HA 0.527 4.699 4.170 0.003 0.000 0.292 281 I C 0.561 176.681 176.117 0.004 0.000 1.100 281 I CA -1.002 60.301 61.300 0.006 0.000 1.043 281 I CB 2.454 40.459 38.000 0.007 0.000 1.239 281 I HN 0.342 nan 8.210 nan 0.000 0.420 282 G N 4.182 112.983 108.800 0.002 0.000 2.537 282 G HA2 0.672 4.634 3.960 0.003 0.000 0.308 282 G HA3 0.672 4.634 3.960 0.003 0.000 0.308 282 G C -1.849 173.049 174.900 -0.004 0.000 1.237 282 G CA -0.625 44.475 45.100 -0.000 0.000 0.968 282 G HN 0.384 nan 8.290 nan 0.000 0.481 283 L N 1.184 122.404 121.223 -0.006 0.000 2.262 283 L HA 0.491 4.832 4.340 0.003 0.000 0.288 283 L C -1.081 175.786 176.870 -0.006 0.000 1.035 283 L CA -0.805 54.030 54.840 -0.009 0.000 0.820 283 L CB 1.001 43.052 42.059 -0.014 0.000 1.204 283 L HN 0.247 nan 8.230 nan 0.000 0.424 284 D N 6.399 126.796 120.400 -0.004 0.000 2.280 284 D HA 0.476 5.118 4.640 0.003 0.000 0.236 284 D C -0.094 176.205 176.300 -0.001 0.000 1.082 284 D CA 0.084 54.084 54.000 -0.002 0.000 0.834 284 D CB 1.647 42.447 40.800 -0.000 0.000 1.100 284 D HN 0.517 nan 8.370 nan 0.000 0.486 285 M N 0.000 119.600 119.600 -0.000 0.000 2.572 285 M HA 0.000 4.482 4.480 0.003 0.000 0.227 285 M CA 0.000 55.301 55.300 0.001 0.000 0.988 285 M CB 0.000 32.601 32.600 0.001 0.000 1.302 285 M HN 0.000 nan 8.290 nan 0.000 0.411