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 1uzm_1_A DATA FIRST_RESID 9 DATA SEQUENCE AKPPFVSRSV LVTGGNRGIG LAIAQRLAAD GHKVAVTHRG SGAPKGLFGV DATA SEQUENCE EVDVTDSDAV DRAFTAVEEH QGPVEVLVSN AGLSAXXXXX RMTEEKFEKV DATA SEQUENCE INANLTGAFR VAQRASRSMQ RNKFGRMIFI GSVSGXXXXX NQANYAASKA DATA SEQUENCE GVIGMARSIA RELSKANVTA NVVAPGYIDT DMTRALDERI QQGALQFIPA DATA SEQUENCE KRVGTPAEVA GVVSFLASED ASYISGAVIP VDGGMGM 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 9 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.606 177.584 0.037 0.000 1.274 9 A CA 0.000 52.053 52.037 0.027 0.000 0.836 9 A CB 0.000 19.003 19.000 0.005 0.000 0.831 10 K N 1.797 122.223 120.400 0.043 0.000 2.276 10 K HA 0.522 4.845 4.320 0.005 0.000 0.283 10 K C -2.279 174.356 176.600 0.058 0.000 1.044 10 K CA -1.479 54.843 56.287 0.059 0.000 0.944 10 K CB 0.568 33.106 32.500 0.064 0.000 1.012 10 K HN 0.300 nan 8.250 nan 0.000 0.472 11 P HA 0.089 nan 4.420 nan 0.000 0.265 11 P C -2.535 174.804 177.300 0.065 0.000 1.193 11 P CA -0.847 62.285 63.100 0.054 0.000 0.765 11 P CB -0.107 31.626 31.700 0.055 0.000 0.823 12 P HA 0.049 nan 4.420 nan 0.000 0.266 12 P C -0.403 176.948 177.300 0.084 0.000 1.195 12 P CA -0.117 63.024 63.100 0.067 0.000 0.768 12 P CB 0.215 31.936 31.700 0.034 0.000 0.838 13 F N 3.799 123.740 119.950 -0.016 0.000 2.518 13 F HA 0.246 4.776 4.527 0.005 0.000 0.359 13 F C -0.425 175.351 175.800 -0.042 0.000 1.118 13 F CA 0.167 58.150 58.000 -0.028 0.000 1.287 13 F CB 0.515 39.483 39.000 -0.054 0.000 1.132 13 F HN 0.001 nan 8.300 nan 0.000 0.587 14 V N 5.413 124.700 119.914 -1.046 0.000 2.487 14 V HA 0.216 4.340 4.120 0.005 0.000 0.298 14 V C -0.279 175.115 176.094 -1.167 0.000 1.028 14 V CA -0.985 60.834 62.300 -0.801 0.000 0.860 14 V CB 1.400 32.929 31.823 -0.489 0.000 0.991 14 V HN 0.823 nan 8.190 nan 0.000 0.427 15 S N 5.975 121.357 115.700 -0.530 0.000 2.443 15 S HA 0.324 4.797 4.470 0.005 0.000 0.284 15 S C 0.086 174.667 174.600 -0.031 0.000 1.206 15 S CA -0.548 57.592 58.200 -0.100 0.000 1.074 15 S CB -0.247 63.030 63.200 0.128 0.000 0.963 15 S HN 0.571 nan 8.310 nan 0.000 0.501 16 R N 2.862 123.481 120.500 0.200 0.000 2.486 16 R HA 0.300 4.643 4.340 0.005 0.000 0.286 16 R C 0.111 176.430 176.300 0.032 0.000 0.999 16 R CA -0.499 55.608 56.100 0.012 0.000 0.993 16 R CB 1.348 31.578 30.300 -0.117 0.000 1.084 16 R HN 0.626 nan 8.270 nan 0.000 0.487 17 S N 1.311 116.999 115.700 -0.019 0.000 2.455 17 S HA 0.221 4.695 4.470 0.005 0.000 0.278 17 S C -0.254 174.330 174.600 -0.027 0.000 1.216 17 S CA -0.484 57.710 58.200 -0.011 0.000 1.055 17 S CB 0.078 63.266 63.200 -0.020 0.000 0.939 17 S HN 0.266 nan 8.310 nan 0.000 0.494 18 V N 6.474 126.374 119.914 -0.023 0.000 2.555 18 V HA 0.583 4.706 4.120 0.005 0.000 0.302 18 V C -0.451 175.612 176.094 -0.051 0.000 1.038 18 V CA -0.886 61.381 62.300 -0.056 0.000 0.887 18 V CB 1.620 33.409 31.823 -0.057 0.000 0.991 18 V HN 0.807 nan 8.190 nan 0.000 0.434 19 L N 6.145 127.309 121.223 -0.098 0.000 2.349 19 L HA 0.686 5.029 4.340 0.005 0.000 0.278 19 L C -0.674 176.135 176.870 -0.102 0.000 0.996 19 L CA -0.072 54.689 54.840 -0.132 0.000 0.825 19 L CB 1.866 43.739 42.059 -0.309 0.000 1.243 19 L HN 0.429 nan 8.230 nan 0.000 0.412 20 V N 3.843 123.720 119.914 -0.061 0.000 2.334 20 V HA 0.401 4.524 4.120 0.005 0.000 0.281 20 V C 0.447 176.522 176.094 -0.031 0.000 1.016 20 V CA -0.427 61.849 62.300 -0.040 0.000 0.832 20 V CB 1.284 33.100 31.823 -0.013 0.000 0.999 20 V HN 0.878 nan 8.190 nan 0.000 0.439 21 T N 1.296 115.832 114.554 -0.029 0.000 2.919 21 T HA 0.455 4.809 4.350 0.005 0.000 0.302 21 T C 1.180 175.887 174.700 0.011 0.000 1.031 21 T CA 0.436 62.532 62.100 -0.007 0.000 1.127 21 T CB 1.186 70.062 68.868 0.013 0.000 0.952 21 T HN 1.843 nan 8.240 nan 0.000 0.540 22 G N 1.730 110.542 108.800 0.020 0.000 2.283 22 G HA2 -0.149 3.815 3.960 0.005 0.000 0.280 22 G HA3 -0.149 3.815 3.960 0.005 0.000 0.280 22 G C 0.742 175.659 174.900 0.028 0.000 1.029 22 G CA 0.083 45.202 45.100 0.031 0.000 0.840 22 G HN 1.510 nan 8.290 nan 0.000 0.505 23 G N -0.041 108.775 108.800 0.026 0.000 3.314 23 G HA2 0.249 4.212 3.960 0.005 0.000 0.238 23 G HA3 0.249 4.212 3.960 0.005 0.000 0.238 23 G C 1.133 176.042 174.900 0.015 0.000 1.184 23 G CA 0.743 45.854 45.100 0.019 0.000 0.806 23 G HN 0.776 nan 8.290 nan 0.000 0.536 24 N N -0.314 118.397 118.700 0.018 0.000 2.236 24 N HA 0.102 4.845 4.740 0.005 0.000 0.196 24 N C 0.488 175.996 175.510 -0.004 0.000 1.114 24 N CA -0.233 52.813 53.050 -0.006 0.000 0.859 24 N CB 0.655 39.125 38.487 -0.028 0.000 0.982 24 N HN 0.243 nan 8.380 nan 0.000 0.493 25 R N -0.570 119.935 120.500 0.009 0.000 2.668 25 R HA 0.466 4.809 4.340 0.005 0.000 0.272 25 R C 0.254 176.562 176.300 0.013 0.000 1.019 25 R CA 0.100 56.205 56.100 0.009 0.000 0.894 25 R CB 1.533 31.842 30.300 0.014 0.000 1.228 25 R HN 0.104 nan 8.270 nan 0.000 0.460 26 G N 2.984 111.791 108.800 0.011 0.000 2.596 26 G HA2 -0.372 3.591 3.960 0.005 0.000 0.295 26 G HA3 -0.372 3.591 3.960 0.005 0.000 0.295 26 G C 0.873 175.782 174.900 0.016 0.000 1.240 26 G CA 0.441 45.549 45.100 0.013 0.000 0.985 26 G HN 0.612 nan 8.290 nan 0.000 0.555 27 I N 1.840 122.420 120.570 0.017 0.000 2.208 27 I HA -0.104 4.069 4.170 0.005 0.000 0.245 27 I C 3.097 179.227 176.117 0.022 0.000 1.097 27 I CA 1.943 63.255 61.300 0.020 0.000 1.363 27 I CB -0.724 37.288 38.000 0.020 0.000 1.051 27 I HN 0.647 nan 8.210 nan 0.000 0.413 28 G N 0.951 109.763 108.800 0.021 0.000 2.440 28 G HA2 -0.275 3.688 3.960 0.005 0.000 0.218 28 G HA3 -0.275 3.688 3.960 0.005 0.000 0.218 28 G C 1.638 176.549 174.900 0.019 0.000 1.154 28 G CA 0.719 45.831 45.100 0.020 0.000 0.767 28 G HN 0.276 nan 8.290 nan 0.000 0.552 29 L N 1.365 122.598 121.223 0.017 0.000 2.017 29 L HA 0.175 4.519 4.340 0.005 0.000 0.208 29 L C 3.054 179.936 176.870 0.019 0.000 1.073 29 L CA 2.176 57.025 54.840 0.014 0.000 0.745 29 L CB -0.791 41.273 42.059 0.008 0.000 0.894 29 L HN 0.227 nan 8.230 nan 0.000 0.432 30 A N -0.240 122.592 122.820 0.021 0.000 1.908 30 A HA -0.203 4.120 4.320 0.005 0.000 0.218 30 A C 2.283 179.887 177.584 0.032 0.000 1.181 30 A CA 2.197 54.248 52.037 0.025 0.000 0.627 30 A CB -0.908 18.107 19.000 0.025 0.000 0.818 30 A HN 0.532 nan 8.150 nan 0.000 0.445 31 I N -0.399 120.191 120.570 0.032 0.000 2.142 31 I HA -0.281 3.892 4.170 0.005 0.000 0.240 31 I C 3.012 179.155 176.117 0.043 0.000 1.078 31 I CA 1.105 62.428 61.300 0.038 0.000 1.343 31 I CB -0.381 37.637 38.000 0.029 0.000 1.046 31 I HN 0.362 nan 8.210 nan 0.000 0.405 32 A N 0.118 122.959 122.820 0.035 0.000 1.877 32 A HA -0.235 4.089 4.320 0.005 0.000 0.216 32 A C 2.276 179.890 177.584 0.051 0.000 1.186 32 A CA 1.424 53.486 52.037 0.041 0.000 0.620 32 A CB -0.549 18.470 19.000 0.031 0.000 0.822 32 A HN 0.423 nan 8.150 nan 0.000 0.443 33 Q N -0.885 118.939 119.800 0.040 0.000 2.124 33 Q HA -0.201 4.142 4.340 0.005 0.000 0.202 33 Q C 2.252 178.279 176.000 0.044 0.000 0.977 33 Q CA 1.784 57.609 55.803 0.037 0.000 0.850 33 Q CB -0.351 28.401 28.738 0.025 0.000 0.901 33 Q HN 0.629 nan 8.270 nan 0.000 0.429 34 R N 1.151 121.682 120.500 0.051 0.000 2.066 34 R HA -0.031 4.312 4.340 0.005 0.000 0.232 34 R C 2.210 178.563 176.300 0.089 0.000 1.131 34 R CA 1.128 57.264 56.100 0.059 0.000 0.955 34 R CB -0.691 29.647 30.300 0.063 0.000 0.851 34 R HN 0.228 nan 8.270 nan 0.000 0.432 35 L N 0.005 121.301 121.223 0.122 0.000 2.141 35 L HA -0.027 4.316 4.340 0.005 0.000 0.209 35 L C 2.434 179.431 176.870 0.212 0.000 1.094 35 L CA 1.183 56.156 54.840 0.223 0.000 0.763 35 L CB -0.593 41.578 42.059 0.187 0.000 0.908 35 L HN 0.329 nan 8.230 nan 0.000 0.437 36 A N 0.093 122.988 122.820 0.125 0.000 1.898 36 A HA -0.088 4.236 4.320 0.005 0.000 0.216 36 A C 2.492 180.098 177.584 0.037 0.000 1.181 36 A CA 1.511 53.603 52.037 0.093 0.000 0.620 36 A CB -0.570 18.473 19.000 0.071 0.000 0.819 36 A HN 0.366 nan 8.150 nan 0.000 0.442 37 A N -0.346 122.484 122.820 0.018 0.000 2.066 37 A HA -0.080 4.244 4.320 0.005 0.000 0.218 37 A C 1.583 179.114 177.584 -0.087 0.000 1.157 37 A CA 1.592 53.613 52.037 -0.026 0.000 0.670 37 A CB -0.437 18.555 19.000 -0.014 0.000 0.804 37 A HN 0.413 nan 8.150 nan 0.000 0.453 38 D N -1.039 119.316 120.400 -0.075 0.000 2.264 38 D HA 0.114 4.757 4.640 0.005 0.000 0.208 38 D C 1.526 177.528 176.300 -0.496 0.000 0.966 38 D CA 1.617 55.495 54.000 -0.204 0.000 0.864 38 D CB 0.015 40.792 40.800 -0.038 0.000 0.933 38 D HN 0.611 nan 8.370 nan 0.000 0.499 39 G N -0.796 107.835 108.800 -0.283 0.000 2.205 39 G HA2 -0.175 3.789 3.960 0.005 0.000 0.180 39 G HA3 -0.175 3.789 3.960 0.005 0.000 0.180 39 G C 0.246 175.188 174.900 0.069 0.000 1.004 39 G CA -0.442 44.514 45.100 -0.240 0.000 0.670 39 G HN 0.294 nan 8.290 nan 0.000 0.496 40 H N 0.689 119.919 119.070 0.266 0.000 2.603 40 H HA 0.402 4.962 4.556 0.006 0.000 0.370 40 H C 0.346 175.736 175.328 0.103 0.000 1.225 40 H CA 0.145 56.312 56.048 0.198 0.000 1.410 40 H CB 0.650 30.505 29.762 0.156 0.000 1.495 40 H HN 0.166 nan 8.280 nan 0.000 0.602 41 K N 1.533 122.058 120.400 0.209 0.000 2.263 41 K HA 0.325 4.649 4.320 0.005 0.000 0.282 41 K C -0.827 175.844 176.600 0.118 0.000 1.089 41 K CA -0.352 56.005 56.287 0.116 0.000 0.907 41 K CB 0.875 33.402 32.500 0.046 0.000 1.148 41 K HN 0.139 nan 8.250 nan 0.000 0.470 42 V N 2.695 122.687 119.914 0.130 0.000 2.384 42 V HA 0.500 4.623 4.120 0.005 0.000 0.287 42 V C -0.124 176.053 176.094 0.139 0.000 1.020 42 V CA -0.825 61.543 62.300 0.114 0.000 0.850 42 V CB 1.343 33.230 31.823 0.106 0.000 0.987 42 V HN 0.848 nan 8.190 nan 0.000 0.436 43 A N 4.739 127.633 122.820 0.123 0.000 2.337 43 A HA 0.970 5.294 4.320 0.005 0.000 0.331 43 A C -0.467 177.155 177.584 0.064 0.000 1.137 43 A CA -0.568 51.568 52.037 0.166 0.000 0.807 43 A CB 1.926 21.071 19.000 0.243 0.000 1.250 43 A HN 1.413 nan 8.150 nan 0.000 0.468 44 V N -0.712 119.228 119.914 0.043 0.000 2.914 44 V HA 0.908 5.031 4.120 0.005 0.000 0.314 44 V C -0.048 176.055 176.094 0.016 0.000 1.084 44 V CA -0.003 62.307 62.300 0.017 0.000 0.963 44 V CB 1.341 33.178 31.823 0.023 0.000 1.025 44 V HN 1.339 nan 8.190 nan 0.000 0.432 45 T N 0.859 115.414 114.554 0.002 0.000 2.928 45 T HA 0.862 5.215 4.350 0.005 0.000 0.284 45 T C -0.418 174.318 174.700 0.060 0.000 1.008 45 T CA 0.075 62.164 62.100 -0.019 0.000 1.057 45 T CB 1.210 70.042 68.868 -0.061 0.000 1.018 45 T HN 1.586 nan 8.240 nan 0.000 0.493 46 H N -0.424 118.612 119.070 -0.056 0.000 2.966 46 H HA 0.622 5.181 4.556 0.005 0.000 0.330 46 H C 0.063 175.370 175.328 -0.034 0.000 1.292 46 H CA -1.299 54.723 56.048 -0.043 0.000 1.127 46 H CB 1.301 31.030 29.762 -0.056 0.000 1.863 46 H HN 0.433 nan 8.280 nan 0.000 0.543 47 R N -0.094 120.429 120.500 0.039 0.000 2.468 47 R HA 0.298 4.642 4.340 0.005 0.000 0.280 47 R C 0.136 176.462 176.300 0.043 0.000 0.963 47 R CA 0.538 56.627 56.100 -0.018 0.000 1.083 47 R CB 1.037 31.342 30.300 0.008 0.000 1.200 47 R HN 1.013 nan 8.270 nan 0.000 0.541 48 G N -0.756 108.184 108.800 0.233 0.000 3.505 48 G HA2 -0.203 3.760 3.960 0.005 0.000 0.210 48 G HA3 -0.203 3.760 3.960 0.005 0.000 0.210 48 G C 0.951 175.971 174.900 0.199 0.000 1.047 48 G CA -0.159 45.067 45.100 0.210 0.000 0.884 48 G HN 0.181 nan 8.290 nan 0.000 0.434 49 S N 0.548 116.322 115.700 0.122 0.000 2.423 49 S HA 0.412 4.885 4.470 0.005 0.000 0.231 49 S C 1.370 175.858 174.600 -0.187 0.000 1.014 49 S CA 2.022 60.208 58.200 -0.024 0.000 0.965 49 S CB -0.275 62.912 63.200 -0.021 0.000 0.785 49 S HN 2.194 nan 8.310 nan 0.000 0.495 50 G N 0.185 108.663 108.800 -0.536 0.000 2.555 50 G HA2 0.292 4.255 3.960 0.005 0.000 0.686 50 G HA3 0.292 4.255 3.960 0.005 0.000 0.686 50 G C -0.575 173.910 174.900 -0.693 0.000 1.275 50 G CA -0.750 43.784 45.100 -0.945 0.000 0.871 50 G HN 0.644 nan 8.290 nan 0.000 0.603 51 A N 1.240 123.734 122.820 -0.544 0.000 2.316 51 A HA 0.891 5.214 4.320 0.005 0.000 0.284 51 A C -0.985 176.499 177.584 -0.166 0.000 1.115 51 A CA -0.447 51.434 52.037 -0.260 0.000 0.812 51 A CB 0.216 19.105 19.000 -0.186 0.000 1.064 51 A HN 0.948 nan 8.150 nan 0.000 0.489 52 P HA 0.248 nan 4.420 nan 0.000 0.276 52 P C -0.842 176.433 177.300 -0.041 0.000 1.252 52 P CA -0.520 62.543 63.100 -0.063 0.000 0.802 52 P CB 0.492 32.168 31.700 -0.039 0.000 1.035 53 K N 0.135 120.518 120.400 -0.028 0.000 2.489 53 K HA 0.272 4.595 4.320 0.005 0.000 0.278 53 K C 1.191 177.796 176.600 0.007 0.000 1.000 53 K CA 1.120 57.401 56.287 -0.010 0.000 1.012 53 K CB -0.512 31.984 32.500 -0.007 0.000 0.903 53 K HN 0.857 nan 8.250 nan 0.000 0.485 54 G N 1.976 110.791 108.800 0.025 0.000 2.175 54 G HA2 -0.244 3.720 3.960 0.005 0.000 0.244 54 G HA3 -0.244 3.720 3.960 0.005 0.000 0.244 54 G C -0.188 174.751 174.900 0.065 0.000 0.982 54 G CA -0.352 44.774 45.100 0.044 0.000 0.641 54 G HN 0.436 nan 8.290 nan 0.000 0.527 55 L N -0.123 121.133 121.223 0.056 0.000 2.386 55 L HA 0.661 5.004 4.340 0.005 0.000 0.271 55 L C -0.110 176.808 176.870 0.080 0.000 0.993 55 L CA -1.315 53.571 54.840 0.077 0.000 0.819 55 L CB 1.799 43.882 42.059 0.040 0.000 1.294 55 L HN 0.063 nan 8.230 nan 0.000 0.414 56 F N 1.773 121.691 119.950 -0.053 0.000 2.467 56 F HA 0.549 5.079 4.527 0.005 0.000 0.362 56 F C 0.699 176.437 175.800 -0.102 0.000 1.090 56 F CA -0.225 57.673 58.000 -0.170 0.000 1.202 56 F CB 0.977 39.756 39.000 -0.368 0.000 1.113 56 F HN 0.373 nan 8.300 nan 0.000 0.541 57 G N 5.133 113.560 108.800 -0.621 0.000 2.416 57 G HA2 0.583 4.546 3.960 0.005 0.000 0.329 57 G HA3 0.583 4.546 3.960 0.005 0.000 0.329 57 G C -1.653 172.971 174.900 -0.459 0.000 1.173 57 G CA -0.625 44.266 45.100 -0.348 0.000 0.929 57 G HN 0.928 nan 8.290 nan 0.000 0.475 58 V N -0.427 119.375 119.914 -0.187 0.000 2.709 58 V HA 0.660 4.783 4.120 0.005 0.000 0.308 58 V C -0.397 175.450 176.094 -0.411 0.000 1.062 58 V CA -1.272 60.887 62.300 -0.235 0.000 0.901 58 V CB 1.759 33.488 31.823 -0.157 0.000 1.003 58 V HN 0.820 nan 8.190 nan 0.000 0.425 59 E N 2.273 122.178 120.200 -0.491 0.000 2.229 59 E HA 0.636 4.989 4.350 0.005 0.000 0.283 59 E C -1.146 175.283 176.600 -0.285 0.000 1.030 59 E CA -0.422 55.608 56.400 -0.617 0.000 0.836 59 E CB 1.782 31.229 29.700 -0.421 0.000 1.068 59 E HN 0.995 nan 8.360 nan 0.000 0.401 60 V N 4.250 124.024 119.914 -0.233 0.000 2.950 60 V HA 0.212 4.335 4.120 0.005 0.000 0.295 60 V C -1.890 174.163 176.094 -0.069 0.000 1.297 60 V CA -0.916 61.321 62.300 -0.105 0.000 0.962 60 V CB 2.135 33.928 31.823 -0.050 0.000 1.081 60 V HN 0.802 nan 8.190 nan 0.000 0.432 61 D N 4.121 124.498 120.400 -0.038 0.000 2.274 61 D HA 0.300 4.943 4.640 0.005 0.000 0.239 61 D C 1.007 177.310 176.300 0.004 0.000 1.104 61 D CA 0.278 54.269 54.000 -0.016 0.000 0.840 61 D CB 2.043 42.836 40.800 -0.012 0.000 1.100 61 D HN 0.770 nan 8.370 nan 0.000 0.477 62 V N 1.989 121.912 119.914 0.015 0.000 3.510 62 V HA -0.027 4.096 4.120 0.005 0.000 0.270 62 V C 1.561 177.675 176.094 0.034 0.000 1.201 62 V CA 1.432 63.753 62.300 0.034 0.000 1.166 62 V CB -1.281 30.571 31.823 0.048 0.000 0.825 62 V HN 0.658 nan 8.190 nan 0.000 0.484 63 T N -3.434 111.133 114.554 0.022 0.000 3.129 63 T HA 0.061 4.415 4.350 0.005 0.000 0.251 63 T C 0.556 175.270 174.700 0.024 0.000 1.117 63 T CA 0.607 62.721 62.100 0.022 0.000 1.034 63 T CB -0.228 68.646 68.868 0.010 0.000 0.968 63 T HN 0.523 nan 8.240 nan 0.000 0.526 64 D N 0.635 121.048 120.400 0.021 0.000 2.461 64 D HA 0.416 5.059 4.640 0.005 0.000 0.240 64 D C 0.748 177.060 176.300 0.020 0.000 1.094 64 D CA -0.431 53.579 54.000 0.017 0.000 0.868 64 D CB 1.594 42.399 40.800 0.009 0.000 1.062 64 D HN 0.003 nan 8.370 nan 0.000 0.530 65 S N 2.436 118.149 115.700 0.021 0.000 2.400 65 S HA -0.142 4.331 4.470 0.005 0.000 0.232 65 S C 1.149 175.751 174.600 0.003 0.000 1.025 65 S CA 0.837 59.043 58.200 0.011 0.000 0.993 65 S CB 0.112 63.322 63.200 0.018 0.000 0.808 65 S HN 0.550 nan 8.310 nan 0.000 0.478 66 D N 1.704 122.109 120.400 0.009 0.000 2.117 66 D HA 0.027 4.670 4.640 0.005 0.000 0.198 66 D C 2.156 178.466 176.300 0.017 0.000 0.982 66 D CA 1.194 55.200 54.000 0.009 0.000 0.828 66 D CB -0.497 40.308 40.800 0.009 0.000 0.967 66 D HN 0.384 nan 8.370 nan 0.000 0.464 67 A N 0.578 123.407 122.820 0.016 0.000 1.972 67 A HA -0.125 4.199 4.320 0.005 0.000 0.219 67 A C 2.492 180.102 177.584 0.043 0.000 1.169 67 A CA 1.048 53.094 52.037 0.017 0.000 0.635 67 A CB -0.638 18.363 19.000 0.001 0.000 0.810 67 A HN 0.145 nan 8.150 nan 0.000 0.446 68 V N 0.514 120.461 119.914 0.055 0.000 2.358 68 V HA -0.246 3.877 4.120 0.005 0.000 0.246 68 V C 2.370 178.561 176.094 0.161 0.000 1.047 68 V CA 2.449 64.820 62.300 0.118 0.000 1.035 68 V CB -0.731 31.132 31.823 0.067 0.000 0.658 68 V HN 0.762 nan 8.190 nan 0.000 0.452 69 D N 0.113 120.548 120.400 0.058 0.000 2.097 69 D HA -0.202 4.441 4.640 0.005 0.000 0.195 69 D C 2.342 178.705 176.300 0.106 0.000 0.989 69 D CA 1.546 55.572 54.000 0.042 0.000 0.827 69 D CB -0.146 40.652 40.800 -0.003 0.000 0.966 69 D HN 0.288 nan 8.370 nan 0.000 0.456 70 R N -0.101 120.448 120.500 0.083 0.000 2.092 70 R HA 0.015 4.358 4.340 0.005 0.000 0.231 70 R C 2.371 178.732 176.300 0.102 0.000 1.119 70 R CA 1.023 57.169 56.100 0.077 0.000 0.970 70 R CB -0.310 30.016 30.300 0.044 0.000 0.864 70 R HN 0.219 nan 8.270 nan 0.000 0.440 71 A N 0.744 123.633 122.820 0.115 0.000 1.877 71 A HA -0.155 4.168 4.320 0.005 0.000 0.216 71 A C 1.874 179.527 177.584 0.114 0.000 1.186 71 A CA 1.187 53.277 52.037 0.088 0.000 0.620 71 A CB -0.610 18.422 19.000 0.054 0.000 0.822 71 A HN 0.193 nan 8.150 nan 0.000 0.443 72 F N 0.644 120.610 119.950 0.027 0.000 2.171 72 F HA -0.115 4.414 4.527 0.004 0.000 0.300 72 F C 2.748 178.572 175.800 0.041 0.000 1.090 72 F CA 1.858 59.876 58.000 0.030 0.000 1.293 72 F CB -0.696 38.307 39.000 0.005 0.000 1.013 72 F HN 0.148 nan 8.300 nan 0.000 0.486 73 T N -0.434 114.251 114.554 0.218 0.000 2.746 73 T HA -0.170 4.184 4.350 0.005 0.000 0.267 73 T C 2.283 177.054 174.700 0.119 0.000 1.039 73 T CA 1.278 63.460 62.100 0.137 0.000 1.142 73 T CB -0.579 68.350 68.868 0.101 0.000 0.866 73 T HN 0.281 nan 8.240 nan 0.000 0.444 74 A N 0.841 123.744 122.820 0.138 0.000 1.933 74 A HA -0.028 4.295 4.320 0.005 0.000 0.218 74 A C 2.556 180.269 177.584 0.214 0.000 1.175 74 A CA 1.239 53.389 52.037 0.187 0.000 0.628 74 A CB -0.899 18.228 19.000 0.212 0.000 0.814 74 A HN 0.360 nan 8.150 nan 0.000 0.444 75 V N -0.162 119.861 119.914 0.183 0.000 2.358 75 V HA -0.252 3.871 4.120 0.005 0.000 0.246 75 V C 2.384 178.486 176.094 0.013 0.000 1.047 75 V CA 2.258 64.620 62.300 0.102 0.000 1.035 75 V CB -0.864 30.971 31.823 0.019 0.000 0.658 75 V HN 0.629 nan 8.190 nan 0.000 0.452 76 E N 0.021 120.246 120.200 0.042 0.000 2.097 76 E HA -0.266 4.087 4.350 0.005 0.000 0.196 76 E C 2.262 178.859 176.600 -0.005 0.000 1.000 76 E CA 1.783 58.200 56.400 0.029 0.000 0.804 76 E CB -0.135 29.604 29.700 0.065 0.000 0.740 76 E HN 0.664 nan 8.360 nan 0.000 0.454 77 E N -0.933 119.274 120.200 0.012 0.000 2.152 77 E HA -0.182 4.172 4.350 0.005 0.000 0.192 77 E C 1.891 178.458 176.600 -0.055 0.000 0.983 77 E CA 0.857 57.255 56.400 -0.003 0.000 0.818 77 E CB -0.015 29.706 29.700 0.036 0.000 0.758 77 E HN 0.319 nan 8.360 nan 0.000 0.467 78 H N 0.941 119.865 119.070 -0.244 0.000 2.343 78 H HA -0.018 4.541 4.556 0.005 0.000 0.303 78 H C 1.590 176.723 175.328 -0.324 0.000 1.068 78 H CA 1.919 57.702 56.048 -0.442 0.000 1.359 78 H CB 0.383 29.444 29.762 -1.168 0.000 1.402 78 H HN 0.086 nan 8.280 nan 0.000 0.515 79 Q N -1.136 118.476 119.800 -0.314 0.000 2.036 79 Q HA 0.303 4.646 4.340 0.005 0.000 0.208 79 Q C 0.168 176.086 176.000 -0.137 0.000 0.770 79 Q CA -0.095 55.541 55.803 -0.279 0.000 0.992 79 Q CB 1.279 29.901 28.738 -0.193 0.000 1.209 79 Q HN 0.429 nan 8.270 nan 0.000 0.445 80 G N 2.198 110.939 108.800 -0.098 0.000 2.699 80 G HA2 -0.125 3.838 3.960 0.005 0.000 0.686 80 G HA3 -0.125 3.838 3.960 0.005 0.000 0.686 80 G C -2.933 171.956 174.900 -0.018 0.000 1.301 80 G CA -0.592 44.477 45.100 -0.053 0.000 0.816 80 G HN 0.094 nan 8.290 nan 0.000 0.595 81 P HA 0.292 nan 4.420 nan 0.000 0.267 81 P C 0.572 177.904 177.300 0.052 0.000 1.200 81 P CA -0.101 63.028 63.100 0.048 0.000 0.772 81 P CB 0.701 32.432 31.700 0.051 0.000 0.855 82 V N 3.865 123.833 119.914 0.090 0.000 2.485 82 V HA -0.043 4.080 4.120 0.005 0.000 0.287 82 V C 1.628 177.781 176.094 0.099 0.000 1.022 82 V CA 0.933 63.273 62.300 0.067 0.000 1.067 82 V CB -0.312 31.550 31.823 0.065 0.000 0.967 82 V HN 0.596 nan 8.190 nan 0.000 0.479 83 E N 3.186 123.436 120.200 0.084 0.000 2.340 83 E HA 0.155 4.508 4.350 0.005 0.000 0.198 83 E C -0.318 176.377 176.600 0.158 0.000 0.961 83 E CA 0.273 56.783 56.400 0.183 0.000 0.905 83 E CB 1.056 30.866 29.700 0.184 0.000 0.884 83 E HN 0.518 nan 8.360 nan 0.000 0.491 84 V N 2.445 122.385 119.914 0.042 0.000 2.443 84 V HA 0.252 4.375 4.120 0.005 0.000 0.293 84 V C -1.128 174.921 176.094 -0.075 0.000 1.021 84 V CA -0.787 61.490 62.300 -0.038 0.000 0.848 84 V CB 1.749 33.508 31.823 -0.107 0.000 0.998 84 V HN 0.070 nan 8.190 nan 0.000 0.424 85 L N 7.122 128.286 121.223 -0.099 0.000 2.287 85 L HA 0.703 5.046 4.340 0.005 0.000 0.287 85 L C -0.519 176.236 176.870 -0.193 0.000 1.022 85 L CA 0.021 54.791 54.840 -0.116 0.000 0.814 85 L CB 1.707 43.726 42.059 -0.068 0.000 1.217 85 L HN 0.421 nan 8.230 nan 0.000 0.420 86 V N 4.327 124.150 119.914 -0.151 0.000 2.313 86 V HA 0.375 4.499 4.120 0.005 0.000 0.278 86 V C 0.294 176.317 176.094 -0.119 0.000 1.017 86 V CA -0.396 61.816 62.300 -0.148 0.000 0.823 86 V CB 1.013 32.787 31.823 -0.082 0.000 1.010 86 V HN 0.845 nan 8.190 nan 0.000 0.443 87 S N 6.022 121.622 115.700 -0.167 0.000 2.409 87 S HA 0.346 4.819 4.470 0.005 0.000 0.308 87 S C 0.073 174.698 174.600 0.043 0.000 1.080 87 S CA -0.663 57.514 58.200 -0.038 0.000 1.081 87 S CB -0.237 62.968 63.200 0.009 0.000 1.009 87 S HN 0.755 nan 8.310 nan 0.000 0.502 88 N N 2.822 121.546 118.700 0.040 0.000 2.515 88 N HA 0.316 5.060 4.740 0.005 0.000 0.279 88 N C -0.005 175.548 175.510 0.071 0.000 1.164 88 N CA -0.240 52.842 53.050 0.054 0.000 0.982 88 N CB 1.395 39.903 38.487 0.036 0.000 1.170 88 N HN 0.750 nan 8.380 nan 0.000 0.474 89 A N 0.870 123.734 122.820 0.074 0.000 2.561 89 A HA 0.183 4.506 4.320 0.005 0.000 0.251 89 A C 1.506 179.131 177.584 0.068 0.000 1.062 89 A CA 0.351 52.435 52.037 0.079 0.000 0.761 89 A CB -0.402 18.652 19.000 0.090 0.000 0.986 89 A HN 0.802 nan 8.150 nan 0.000 0.510 90 G N 2.262 111.098 108.800 0.060 0.000 2.440 90 G HA2 0.056 4.019 3.960 0.005 0.000 0.218 90 G HA3 0.056 4.019 3.960 0.005 0.000 0.218 90 G C 0.521 175.454 174.900 0.056 0.000 1.154 90 G CA 0.713 45.842 45.100 0.047 0.000 0.767 90 G HN 0.628 nan 8.290 nan 0.000 0.552 91 L N 0.160 121.433 121.223 0.083 0.000 2.370 91 L HA 0.583 4.926 4.340 0.005 0.000 0.266 91 L C -0.901 176.116 176.870 0.244 0.000 1.002 91 L CA -0.789 54.131 54.840 0.133 0.000 0.818 91 L CB 2.714 44.842 42.059 0.115 0.000 1.325 91 L HN 0.045 nan 8.230 nan 0.000 0.418 92 S N 0.983 116.788 115.700 0.175 0.000 2.548 92 S HA 0.981 5.454 4.470 0.005 0.000 0.276 92 S C -0.711 173.846 174.600 -0.071 0.000 1.129 92 S CA -0.581 57.631 58.200 0.021 0.000 0.931 92 S CB 2.451 65.625 63.200 -0.042 0.000 1.068 92 S HN 1.022 nan 8.310 nan 0.000 0.480 100 M N 3.110 122.742 119.600 0.054 0.000 2.240 100 M HA 0.598 5.081 4.480 0.005 0.000 0.333 100 M C -0.658 175.674 176.300 0.055 0.000 1.110 100 M CA 0.851 56.195 55.300 0.074 0.000 1.173 100 M CB 1.581 34.236 32.600 0.092 0.000 1.458 100 M HN 0.777 nan 8.290 nan 0.000 0.458 101 T N 1.389 115.985 114.554 0.071 0.000 2.821 101 T HA 0.232 4.585 4.350 0.005 0.000 0.306 101 T C 0.429 175.173 174.700 0.072 0.000 1.313 101 T CA -0.801 61.328 62.100 0.048 0.000 1.012 101 T CB 1.307 70.198 68.868 0.039 0.000 1.298 101 T HN 0.753 nan 8.240 nan 0.000 0.502 102 E N 0.686 120.908 120.200 0.037 0.000 2.085 102 E HA -0.256 4.097 4.350 0.005 0.000 0.194 102 E C 1.719 178.375 176.600 0.094 0.000 0.994 102 E CA 1.868 58.297 56.400 0.049 0.000 0.801 102 E CB 0.071 29.775 29.700 0.007 0.000 0.743 102 E HN 0.785 nan 8.360 nan 0.000 0.453 103 E N 0.253 120.490 120.200 0.061 0.000 2.072 103 E HA -0.183 4.170 4.350 0.005 0.000 0.191 103 E C 2.009 178.640 176.600 0.052 0.000 0.985 103 E CA 1.142 57.572 56.400 0.049 0.000 0.801 103 E CB 0.145 29.863 29.700 0.031 0.000 0.750 103 E HN 0.031 nan 8.360 nan 0.000 0.452 104 K N -0.149 120.288 120.400 0.062 0.000 2.148 104 K HA -0.121 4.202 4.320 0.005 0.000 0.204 104 K C 1.998 178.614 176.600 0.026 0.000 1.050 104 K CA 0.796 57.108 56.287 0.042 0.000 0.942 104 K CB -0.311 32.225 32.500 0.059 0.000 0.724 104 K HN 0.225 nan 8.250 nan 0.000 0.446 105 F N 2.591 122.511 119.950 -0.051 0.000 2.098 105 F HA -0.125 4.404 4.527 0.002 0.000 0.294 105 F C 2.155 177.906 175.800 -0.083 0.000 1.107 105 F CA 1.462 59.419 58.000 -0.071 0.000 1.234 105 F CB 0.085 39.055 39.000 -0.050 0.000 1.002 105 F HN 0.018 nan 8.300 nan 0.000 0.472 106 E N -0.265 120.029 120.200 0.155 0.000 2.110 106 E HA -0.229 4.125 4.350 0.005 0.000 0.193 106 E C 2.305 178.870 176.600 -0.058 0.000 0.988 106 E CA 1.268 57.701 56.400 0.055 0.000 0.804 106 E CB -0.210 29.543 29.700 0.088 0.000 0.745 106 E HN 0.184 nan 8.360 nan 0.000 0.458 107 K N 0.796 121.161 120.400 -0.059 0.000 2.032 107 K HA -0.134 4.189 4.320 0.005 0.000 0.209 107 K C 2.149 178.661 176.600 -0.146 0.000 1.048 107 K CA 1.261 57.502 56.287 -0.076 0.000 0.927 107 K CB -0.780 31.692 32.500 -0.048 0.000 0.712 107 K HN 0.071 nan 8.250 nan 0.000 0.441 108 V N 1.234 120.994 119.914 -0.257 0.000 2.358 108 V HA -0.146 3.978 4.120 0.005 0.000 0.246 108 V C 2.462 178.338 176.094 -0.364 0.000 1.047 108 V CA 1.714 63.775 62.300 -0.399 0.000 1.035 108 V CB -0.417 30.969 31.823 -0.729 0.000 0.658 108 V HN 0.405 nan 8.190 nan 0.000 0.452 109 I N 0.800 121.135 120.570 -0.392 0.000 2.226 109 I HA -0.210 3.963 4.170 0.005 0.000 0.245 109 I C 2.399 178.421 176.117 -0.158 0.000 1.100 109 I CA 1.738 62.855 61.300 -0.306 0.000 1.374 109 I CB -1.411 36.404 38.000 -0.310 0.000 1.057 109 I HN 0.402 nan 8.210 nan 0.000 0.413 110 N N 1.231 119.862 118.700 -0.116 0.000 2.120 110 N HA -0.105 4.638 4.740 0.005 0.000 0.188 110 N C 1.795 177.284 175.510 -0.036 0.000 1.024 110 N CA 1.802 54.820 53.050 -0.053 0.000 0.852 110 N CB -0.014 38.453 38.487 -0.034 0.000 1.003 110 N HN 0.326 nan 8.380 nan 0.000 0.424 111 A N -0.059 122.726 122.820 -0.057 0.000 1.897 111 A HA -0.000 4.323 4.320 0.005 0.000 0.215 111 A C 1.934 179.508 177.584 -0.016 0.000 1.181 111 A CA 1.331 53.351 52.037 -0.029 0.000 0.620 111 A CB -0.312 18.667 19.000 -0.036 0.000 0.821 111 A HN 0.324 nan 8.150 nan 0.000 0.443 112 N N -1.414 117.252 118.700 -0.057 0.000 2.432 112 N HA 0.093 4.837 4.740 0.005 0.000 0.174 112 N C 1.302 176.798 175.510 -0.023 0.000 1.037 112 N CA 0.740 53.770 53.050 -0.033 0.000 0.892 112 N CB 0.129 38.571 38.487 -0.075 0.000 1.049 112 N HN 0.386 nan 8.380 nan 0.000 0.442 113 L N 0.098 121.289 121.223 -0.054 0.000 2.379 113 L HA 0.238 4.581 4.340 0.005 0.000 0.190 113 L C 1.714 178.594 176.870 0.017 0.000 1.111 113 L CA 1.563 56.376 54.840 -0.044 0.000 0.820 113 L CB -1.015 40.990 42.059 -0.090 0.000 1.046 113 L HN -0.065 nan 8.230 nan 0.000 0.485 114 T N -0.109 114.453 114.554 0.014 0.000 2.833 114 T HA -0.071 4.282 4.350 0.005 0.000 0.269 114 T C 1.677 176.468 174.700 0.151 0.000 1.054 114 T CA 1.170 63.321 62.100 0.086 0.000 1.135 114 T CB -0.868 68.022 68.868 0.037 0.000 0.869 114 T HN 0.552 nan 8.240 nan 0.000 0.466 115 G N 1.217 110.070 108.800 0.088 0.000 2.418 115 G HA2 -0.066 3.898 3.960 0.005 0.000 0.217 115 G HA3 -0.066 3.898 3.960 0.005 0.000 0.217 115 G C 1.823 176.796 174.900 0.123 0.000 1.158 115 G CA 0.862 46.016 45.100 0.090 0.000 0.771 115 G HN 0.583 nan 8.290 nan 0.000 0.545 116 A N 0.516 123.424 122.820 0.146 0.000 1.902 116 A HA 0.059 4.383 4.320 0.005 0.000 0.217 116 A C 2.160 179.883 177.584 0.231 0.000 1.181 116 A CA 1.617 53.793 52.037 0.231 0.000 0.623 116 A CB -0.578 18.538 19.000 0.192 0.000 0.818 116 A HN 0.458 nan 8.150 nan 0.000 0.443 117 F N 0.881 120.858 119.950 0.045 0.000 2.095 117 F HA -0.199 4.330 4.527 0.003 0.000 0.298 117 F C 2.330 178.149 175.800 0.032 0.000 1.104 117 F CA 2.011 60.024 58.000 0.022 0.000 1.232 117 F CB -0.303 38.685 39.000 -0.019 0.000 0.987 117 F HN 0.122 nan 8.300 nan 0.000 0.475 118 R N 0.172 120.595 120.500 -0.128 0.000 2.073 118 R HA -0.134 4.210 4.340 0.005 0.000 0.234 118 R C 2.331 178.476 176.300 -0.258 0.000 1.134 118 R CA 2.054 58.004 56.100 -0.251 0.000 0.952 118 R CB -0.921 29.368 30.300 -0.018 0.000 0.850 118 R HN 0.467 nan 8.270 nan 0.000 0.433 119 V N -1.802 118.067 119.914 -0.076 0.000 2.453 119 V HA -0.041 4.082 4.120 0.005 0.000 0.247 119 V C 2.280 178.319 176.094 -0.091 0.000 1.048 119 V CA 1.641 63.944 62.300 0.005 0.000 1.049 119 V CB -0.929 31.016 31.823 0.204 0.000 0.672 119 V HN 0.247 nan 8.190 nan 0.000 0.457 120 A N -0.372 122.422 122.820 -0.042 0.000 1.902 120 A HA -0.261 4.062 4.320 0.005 0.000 0.217 120 A C 2.373 179.834 177.584 -0.206 0.000 1.181 120 A CA 2.160 54.182 52.037 -0.025 0.000 0.623 120 A CB -0.721 18.387 19.000 0.180 0.000 0.818 120 A HN 0.655 nan 8.150 nan 0.000 0.443 121 Q N -1.034 118.509 119.800 -0.428 0.000 2.079 121 Q HA -0.222 4.122 4.340 0.005 0.000 0.200 121 Q C 2.318 178.086 176.000 -0.387 0.000 0.974 121 Q CA 1.742 57.263 55.803 -0.470 0.000 0.840 121 Q CB -0.077 28.168 28.738 -0.821 0.000 0.898 121 Q HN 0.500 nan 8.270 nan 0.000 0.430 122 R N 0.220 120.418 120.500 -0.503 0.000 2.115 122 R HA -0.009 4.334 4.340 0.005 0.000 0.230 122 R C 1.724 177.584 176.300 -0.733 0.000 1.111 122 R CA 1.451 57.158 56.100 -0.655 0.000 0.976 122 R CB -0.584 29.165 30.300 -0.918 0.000 0.870 122 R HN 0.280 nan 8.270 nan 0.000 0.445 123 A N -0.352 122.104 122.820 -0.606 0.000 2.014 123 A HA -0.066 4.257 4.320 0.005 0.000 0.218 123 A C 2.069 179.593 177.584 -0.100 0.000 1.163 123 A CA 1.341 53.257 52.037 -0.203 0.000 0.652 123 A CB -0.597 18.444 19.000 0.068 0.000 0.808 123 A HN 0.541 nan 8.150 nan 0.000 0.449 124 S N -0.092 115.528 115.700 -0.134 0.000 2.368 124 S HA -0.130 4.343 4.470 0.005 0.000 0.224 124 S C 2.024 176.593 174.600 -0.052 0.000 1.029 124 S CA 0.820 58.975 58.200 -0.075 0.000 0.988 124 S CB -0.418 62.736 63.200 -0.076 0.000 0.838 124 S HN 0.515 nan 8.310 nan 0.000 0.462 125 R N 1.216 121.677 120.500 -0.064 0.000 2.081 125 R HA 0.021 4.364 4.340 0.005 0.000 0.235 125 R C 2.805 179.095 176.300 -0.016 0.000 1.131 125 R CA 1.432 57.509 56.100 -0.039 0.000 0.960 125 R CB -1.294 28.978 30.300 -0.046 0.000 0.856 125 R HN 0.590 nan 8.270 nan 0.000 0.436 126 S N 0.506 116.201 115.700 -0.008 0.000 2.368 126 S HA -0.076 4.397 4.470 0.005 0.000 0.224 126 S C 2.067 176.688 174.600 0.034 0.000 1.029 126 S CA 0.891 59.103 58.200 0.020 0.000 0.988 126 S CB 0.019 63.244 63.200 0.042 0.000 0.838 126 S HN 0.176 nan 8.310 nan 0.000 0.462 127 M N 0.824 120.442 119.600 0.030 0.000 2.108 127 M HA -0.168 4.315 4.480 0.005 0.000 0.261 127 M C 2.512 178.823 176.300 0.019 0.000 1.066 127 M CA 1.692 57.012 55.300 0.033 0.000 1.107 127 M CB -0.479 32.120 32.600 -0.002 0.000 1.356 127 M HN 0.423 nan 8.290 nan 0.000 0.406 128 Q N -0.480 119.321 119.800 0.002 0.000 2.050 128 Q HA -0.182 4.161 4.340 0.005 0.000 0.202 128 Q C 2.191 178.199 176.000 0.013 0.000 0.980 128 Q CA 1.321 57.124 55.803 0.001 0.000 0.840 128 Q CB -0.275 28.459 28.738 -0.006 0.000 0.898 128 Q HN 0.448 nan 8.270 nan 0.000 0.424 129 R N 0.630 121.139 120.500 0.015 0.000 2.081 129 R HA -0.094 4.249 4.340 0.005 0.000 0.235 129 R C 1.274 177.590 176.300 0.027 0.000 1.131 129 R CA 1.185 57.295 56.100 0.016 0.000 0.960 129 R CB 0.070 30.378 30.300 0.013 0.000 0.856 129 R HN 0.262 nan 8.270 nan 0.000 0.436 130 N N 0.793 119.517 118.700 0.041 0.000 2.398 130 N HA -0.036 4.707 4.740 0.005 0.000 0.188 130 N C -0.311 175.250 175.510 0.085 0.000 1.122 130 N CA 0.327 53.411 53.050 0.057 0.000 0.866 130 N CB 0.448 38.975 38.487 0.067 0.000 0.970 130 N HN -0.013 nan 8.380 nan 0.000 0.462 131 K N -0.121 120.323 120.400 0.073 0.000 3.077 131 K HA -0.191 4.132 4.320 0.005 0.000 0.264 131 K C -1.096 175.595 176.600 0.153 0.000 1.008 131 K CA 0.435 56.767 56.287 0.075 0.000 0.740 131 K CB -1.845 30.690 32.500 0.060 0.000 1.273 131 K HN 0.322 nan 8.250 nan 0.000 0.477 132 F N -1.227 118.713 119.950 -0.016 0.000 2.622 132 F HA 0.612 5.144 4.527 0.008 0.000 0.318 132 F C -0.091 175.693 175.800 -0.027 0.000 1.135 132 F CA 0.227 58.212 58.000 -0.024 0.000 1.015 132 F CB 1.866 40.846 39.000 -0.033 0.000 1.275 132 F HN 0.032 nan 8.300 nan 0.000 0.457 133 G N 4.626 112.916 108.800 -0.851 0.000 2.702 133 G HA2 0.585 4.548 3.960 0.005 0.000 0.296 133 G HA3 0.585 4.548 3.960 0.005 0.000 0.296 133 G C -2.355 172.166 174.900 -0.633 0.000 1.463 133 G CA -1.077 43.702 45.100 -0.535 0.000 0.890 133 G HN 0.488 nan 8.290 nan 0.000 0.534 134 R N 1.582 121.859 120.500 -0.372 0.000 2.473 134 R HA 0.402 4.745 4.340 0.005 0.000 0.303 134 R C -0.537 175.645 176.300 -0.196 0.000 1.002 134 R CA -0.629 55.306 56.100 -0.274 0.000 0.884 134 R CB 1.574 31.743 30.300 -0.219 0.000 1.173 134 R HN 0.589 nan 8.270 nan 0.000 0.464 135 M N 4.441 123.924 119.600 -0.194 0.000 2.129 135 M HA 0.523 5.006 4.480 0.005 0.000 0.348 135 M C -0.189 175.897 176.300 -0.357 0.000 1.116 135 M CA -0.337 54.778 55.300 -0.309 0.000 1.022 135 M CB 1.361 33.816 32.600 -0.241 0.000 1.599 135 M HN 0.354 nan 8.290 nan 0.000 0.449 136 I N 3.727 124.013 120.570 -0.474 0.000 2.439 136 I HA 0.382 4.555 4.170 0.005 0.000 0.283 136 I C -1.223 174.662 176.117 -0.387 0.000 1.023 136 I CA -0.370 60.758 61.300 -0.286 0.000 1.100 136 I CB 1.156 39.067 38.000 -0.148 0.000 1.238 136 I HN 0.514 nan 8.210 nan 0.000 0.445 137 F N 6.303 126.257 119.950 0.006 0.000 2.410 137 F HA 0.471 5.002 4.527 0.008 0.000 0.349 137 F C 0.221 176.030 175.800 0.014 0.000 1.117 137 F CA -0.788 57.219 58.000 0.012 0.000 1.104 137 F CB 1.160 40.167 39.000 0.012 0.000 1.122 137 F HN 0.160 nan 8.300 nan 0.000 0.483 138 I N 3.228 123.891 120.570 0.155 0.000 2.312 138 I HA 0.275 4.449 4.170 0.005 0.000 0.290 138 I C 0.759 176.936 176.117 0.099 0.000 1.008 138 I CA -0.545 60.815 61.300 0.099 0.000 1.226 138 I CB 0.527 38.561 38.000 0.058 0.000 1.371 138 I HN 0.625 nan 8.210 nan 0.000 0.468 139 G N 4.753 113.601 108.800 0.079 0.000 2.544 139 G HA2 0.268 4.232 3.960 0.005 0.000 0.242 139 G HA3 0.268 4.232 3.960 0.005 0.000 0.242 139 G C 0.411 175.333 174.900 0.036 0.000 1.247 139 G CA -0.325 44.808 45.100 0.055 0.000 0.840 139 G HN 0.750 nan 8.290 nan 0.000 0.578 140 S N -0.079 115.646 115.700 0.042 0.000 2.579 140 S HA 0.284 4.758 4.470 0.005 0.000 0.275 140 S C 0.421 174.989 174.600 -0.052 0.000 1.345 140 S CA -0.827 57.386 58.200 0.022 0.000 1.031 140 S CB 1.385 64.642 63.200 0.095 0.000 0.892 140 S HN 0.497 nan 8.310 nan 0.000 0.529 141 V N 1.838 121.695 119.914 -0.095 0.000 3.003 141 V HA 0.304 4.427 4.120 0.005 0.000 0.305 141 V C 0.930 176.867 176.094 -0.262 0.000 1.078 141 V CA -0.486 61.722 62.300 -0.155 0.000 1.083 141 V CB 1.613 33.368 31.823 -0.113 0.000 1.039 141 V HN 1.017 nan 8.190 nan 0.000 0.481 142 S N 1.041 116.484 115.700 -0.428 0.000 2.565 142 S HA 0.708 5.181 4.470 0.005 0.000 0.274 142 S C 0.165 174.414 174.600 -0.586 0.000 1.309 142 S CA 0.471 58.250 58.200 -0.702 0.000 1.043 142 S CB 0.536 62.917 63.200 -1.365 0.000 0.939 142 S HN 1.388 nan 8.310 nan 0.000 0.504 150 Q N 0.621 120.503 119.800 0.136 0.000 2.389 150 Q HA 0.238 4.581 4.340 0.005 0.000 0.201 150 Q C 2.046 178.128 176.000 0.137 0.000 0.956 150 Q CA 0.859 56.729 55.803 0.112 0.000 0.871 150 Q CB -0.266 28.511 28.738 0.065 0.000 0.990 150 Q HN 0.598 nan 8.270 nan 0.000 0.554 151 A N 2.771 125.677 122.820 0.144 0.000 1.930 151 A HA -0.189 4.134 4.320 0.005 0.000 0.217 151 A C 1.779 179.470 177.584 0.179 0.000 1.175 151 A CA 1.811 53.953 52.037 0.175 0.000 0.627 151 A CB -0.648 18.475 19.000 0.206 0.000 0.815 151 A HN 0.523 nan 8.150 nan 0.000 0.443 152 N N -0.804 117.946 118.700 0.084 0.000 2.106 152 N HA -0.193 4.551 4.740 0.005 0.000 0.188 152 N C 1.521 176.804 175.510 -0.378 0.000 1.029 152 N CA 2.027 54.854 53.050 -0.372 0.000 0.848 152 N CB -0.974 37.230 38.487 -0.472 0.000 1.007 152 N HN 0.541 nan 8.380 nan 0.000 0.423 153 Y N 1.023 121.249 120.300 -0.122 0.000 2.242 153 Y HA 0.064 4.616 4.550 0.002 0.000 0.291 153 Y C 2.798 178.649 175.900 -0.081 0.000 1.137 153 Y CA 1.428 59.468 58.100 -0.100 0.000 1.181 153 Y CB -0.447 37.971 38.460 -0.070 0.000 0.989 153 Y HN 0.218 nan 8.280 nan 0.000 0.527 154 A N 0.038 122.911 122.820 0.089 0.000 1.902 154 A HA -0.161 4.163 4.320 0.005 0.000 0.217 154 A C 2.405 179.995 177.584 0.011 0.000 1.181 154 A CA 1.821 53.886 52.037 0.046 0.000 0.623 154 A CB -1.209 17.823 19.000 0.052 0.000 0.818 154 A HN 0.409 nan 8.150 nan 0.000 0.443 155 A N 0.215 123.031 122.820 -0.007 0.000 1.898 155 A HA -0.060 4.263 4.320 0.005 0.000 0.216 155 A C 2.523 180.059 177.584 -0.079 0.000 1.181 155 A CA 2.278 54.306 52.037 -0.015 0.000 0.620 155 A CB -0.897 18.130 19.000 0.044 0.000 0.819 155 A HN 0.948 nan 8.150 nan 0.000 0.442 156 S N -0.223 115.387 115.700 -0.151 0.000 2.371 156 S HA -0.145 4.328 4.470 0.005 0.000 0.224 156 S C 1.937 176.491 174.600 -0.078 0.000 1.029 156 S CA 1.488 59.598 58.200 -0.150 0.000 0.978 156 S CB -0.300 62.765 63.200 -0.225 0.000 0.833 156 S HN 0.554 nan 8.310 nan 0.000 0.466 157 K N 1.642 122.019 120.400 -0.038 0.000 2.057 157 K HA 0.134 4.458 4.320 0.005 0.000 0.206 157 K C 2.307 178.889 176.600 -0.029 0.000 1.050 157 K CA 1.072 57.350 56.287 -0.015 0.000 0.935 157 K CB -0.626 31.881 32.500 0.011 0.000 0.715 157 K HN 0.434 nan 8.250 nan 0.000 0.439 158 A N 0.423 123.227 122.820 -0.027 0.000 1.930 158 A HA -0.036 4.287 4.320 0.005 0.000 0.217 158 A C 2.315 179.870 177.584 -0.048 0.000 1.175 158 A CA 1.748 53.768 52.037 -0.028 0.000 0.627 158 A CB -1.133 17.858 19.000 -0.014 0.000 0.815 158 A HN 0.525 nan 8.150 nan 0.000 0.443 159 G N -0.504 108.262 108.800 -0.057 0.000 2.418 159 G HA2 -0.114 3.850 3.960 0.005 0.000 0.217 159 G HA3 -0.114 3.850 3.960 0.005 0.000 0.217 159 G C 1.494 176.327 174.900 -0.111 0.000 1.158 159 G CA 1.202 46.257 45.100 -0.074 0.000 0.771 159 G HN 0.305 nan 8.290 nan 0.000 0.545 160 V N 1.058 120.895 119.914 -0.127 0.000 2.343 160 V HA -0.161 3.962 4.120 0.005 0.000 0.247 160 V C 2.784 178.728 176.094 -0.250 0.000 1.051 160 V CA 1.541 63.708 62.300 -0.221 0.000 1.036 160 V CB -0.350 31.370 31.823 -0.173 0.000 0.654 160 V HN 0.398 nan 8.190 nan 0.000 0.451 161 I N 0.634 121.122 120.570 -0.137 0.000 2.179 161 I HA -0.180 3.994 4.170 0.005 0.000 0.242 161 I C 2.607 178.663 176.117 -0.101 0.000 1.088 161 I CA 1.794 63.035 61.300 -0.099 0.000 1.357 161 I CB -0.918 37.054 38.000 -0.046 0.000 1.051 161 I HN 0.396 nan 8.210 nan 0.000 0.409 162 G N 0.263 109.009 108.800 -0.089 0.000 2.440 162 G HA2 -0.299 3.665 3.960 0.005 0.000 0.218 162 G HA3 -0.299 3.665 3.960 0.005 0.000 0.218 162 G C 1.748 176.592 174.900 -0.093 0.000 1.154 162 G CA 0.732 45.786 45.100 -0.075 0.000 0.767 162 G HN 0.282 nan 8.290 nan 0.000 0.552 163 M N 0.733 120.252 119.600 -0.135 0.000 2.086 163 M HA 0.022 4.506 4.480 0.005 0.000 0.261 163 M C 2.839 179.040 176.300 -0.165 0.000 1.067 163 M CA 1.729 56.942 55.300 -0.145 0.000 1.116 163 M CB -0.135 32.352 32.600 -0.189 0.000 1.348 163 M HN 0.288 nan 8.290 nan 0.000 0.407 164 A N 0.569 123.228 122.820 -0.267 0.000 1.940 164 A HA -0.199 4.124 4.320 0.005 0.000 0.219 164 A C 2.067 179.626 177.584 -0.043 0.000 1.176 164 A CA 1.789 53.722 52.037 -0.174 0.000 0.631 164 A CB -0.683 18.222 19.000 -0.158 0.000 0.814 164 A HN 0.587 nan 8.150 nan 0.000 0.446 165 R N -0.900 119.568 120.500 -0.053 0.000 2.092 165 R HA -0.078 4.265 4.340 0.005 0.000 0.231 165 R C 2.636 178.922 176.300 -0.024 0.000 1.119 165 R CA 1.329 57.411 56.100 -0.030 0.000 0.970 165 R CB -0.410 29.870 30.300 -0.032 0.000 0.864 165 R HN 0.552 nan 8.270 nan 0.000 0.440 166 S N 0.933 116.615 115.700 -0.029 0.000 2.356 166 S HA -0.115 4.359 4.470 0.005 0.000 0.223 166 S C 1.951 176.550 174.600 -0.001 0.000 1.032 166 S CA 1.112 59.302 58.200 -0.017 0.000 1.005 166 S CB -0.127 63.062 63.200 -0.019 0.000 0.867 166 S HN 0.200 nan 8.310 nan 0.000 0.449 167 I N 1.588 122.163 120.570 0.009 0.000 2.226 167 I HA -0.168 4.005 4.170 0.005 0.000 0.245 167 I C 2.802 178.929 176.117 0.017 0.000 1.100 167 I CA 1.140 62.459 61.300 0.031 0.000 1.374 167 I CB -0.548 37.498 38.000 0.077 0.000 1.057 167 I HN 0.381 nan 8.210 nan 0.000 0.413 168 A N 0.567 123.394 122.820 0.011 0.000 1.902 168 A HA -0.237 4.087 4.320 0.005 0.000 0.217 168 A C 2.548 180.121 177.584 -0.019 0.000 1.181 168 A CA 2.093 54.125 52.037 -0.008 0.000 0.623 168 A CB -0.744 18.248 19.000 -0.013 0.000 0.818 168 A HN 0.325 nan 8.150 nan 0.000 0.443 169 R N -0.183 120.307 120.500 -0.016 0.000 2.096 169 R HA -0.101 4.242 4.340 0.005 0.000 0.235 169 R C 2.120 178.414 176.300 -0.011 0.000 1.127 169 R CA 1.974 58.064 56.100 -0.017 0.000 0.968 169 R CB -0.914 29.377 30.300 -0.015 0.000 0.861 169 R HN 0.830 nan 8.270 nan 0.000 0.440 170 E N -0.458 119.739 120.200 -0.006 0.000 2.076 170 E HA 0.015 4.369 4.350 0.005 0.000 0.190 170 E C 1.791 178.388 176.600 -0.006 0.000 0.979 170 E CA 1.392 57.790 56.400 -0.002 0.000 0.807 170 E CB 0.041 29.744 29.700 0.005 0.000 0.761 170 E HN 0.503 nan 8.360 nan 0.000 0.454 171 L N 0.013 121.230 121.223 -0.010 0.000 2.664 171 L HA 0.157 4.500 4.340 0.005 0.000 0.233 171 L C 2.098 178.950 176.870 -0.029 0.000 1.113 171 L CA -0.084 54.745 54.840 -0.017 0.000 0.896 171 L CB 0.446 42.494 42.059 -0.019 0.000 1.163 171 L HN -0.009 nan 8.230 nan 0.000 0.497 172 S N 1.113 116.795 115.700 -0.030 0.000 2.419 172 S HA -0.177 4.297 4.470 0.005 0.000 0.233 172 S C 1.897 176.487 174.600 -0.018 0.000 1.016 172 S CA 1.434 59.612 58.200 -0.037 0.000 0.974 172 S CB -0.119 63.053 63.200 -0.046 0.000 0.786 172 S HN 0.520 nan 8.310 nan 0.000 0.492 173 K N 1.499 121.894 120.400 -0.008 0.000 2.283 173 K HA 0.110 4.433 4.320 0.005 0.000 0.202 173 K C 1.517 178.120 176.600 0.006 0.000 1.048 173 K CA 1.236 57.526 56.287 0.006 0.000 0.948 173 K CB -0.213 32.291 32.500 0.007 0.000 0.742 173 K HN 0.259 nan 8.250 nan 0.000 0.458 174 A N 1.774 124.590 122.820 -0.006 0.000 2.337 174 A HA 0.072 4.396 4.320 0.005 0.000 0.227 174 A C 0.419 177.993 177.584 -0.016 0.000 1.259 174 A CA 0.156 52.190 52.037 -0.005 0.000 0.870 174 A CB -0.577 18.418 19.000 -0.008 0.000 0.927 174 A HN 0.588 nan 8.150 nan 0.000 0.497 175 N N -1.401 117.283 118.700 -0.027 0.000 2.747 175 N HA -0.150 4.593 4.740 0.005 0.000 0.249 175 N C -0.885 174.516 175.510 -0.181 0.000 1.107 175 N CA 1.045 54.058 53.050 -0.063 0.000 0.707 175 N CB -1.778 36.709 38.487 -0.001 0.000 1.054 175 N HN 0.218 nan 8.380 nan 0.000 0.555 176 V N 1.156 120.982 119.914 -0.146 0.000 2.334 176 V HA 0.545 4.668 4.120 0.005 0.000 0.281 176 V C 0.768 176.779 176.094 -0.140 0.000 1.016 176 V CA -0.028 62.161 62.300 -0.185 0.000 0.832 176 V CB 1.302 33.058 31.823 -0.112 0.000 0.999 176 V HN 0.404 nan 8.190 nan 0.000 0.439 177 T N 1.866 116.314 114.554 -0.176 0.000 2.950 177 T HA 0.904 5.257 4.350 0.005 0.000 0.288 177 T C -0.334 174.323 174.700 -0.071 0.000 1.035 177 T CA -0.654 61.378 62.100 -0.113 0.000 1.028 177 T CB 2.234 71.025 68.868 -0.129 0.000 1.109 177 T HN 1.048 nan 8.240 nan 0.000 0.514 178 A N 2.193 125.010 122.820 -0.006 0.000 2.414 178 A HA 0.725 5.048 4.320 0.005 0.000 0.286 178 A C -0.860 176.790 177.584 0.110 0.000 1.073 178 A CA -0.902 51.195 52.037 0.100 0.000 0.727 178 A CB 0.881 19.998 19.000 0.195 0.000 1.215 178 A HN 0.777 nan 8.150 nan 0.000 0.430 179 N N 0.247 119.025 118.700 0.131 0.000 2.455 179 N HA 0.676 5.419 4.740 0.005 0.000 0.278 179 N C -1.419 174.207 175.510 0.193 0.000 1.291 179 N CA -0.381 52.736 53.050 0.112 0.000 0.780 179 N CB 2.355 40.868 38.487 0.044 0.000 1.520 179 N HN 0.332 nan 8.380 nan 0.000 0.486 180 V N 1.018 121.021 119.914 0.148 0.000 2.604 180 V HA 0.438 4.561 4.120 0.005 0.000 0.305 180 V C -0.259 175.898 176.094 0.106 0.000 1.043 180 V CA -0.792 61.603 62.300 0.159 0.000 0.888 180 V CB 2.116 34.009 31.823 0.117 0.000 0.995 180 V HN 0.336 nan 8.190 nan 0.000 0.429 181 V N 3.569 123.544 119.914 0.101 0.000 2.394 181 V HA 0.694 4.817 4.120 0.005 0.000 0.282 181 V C 0.463 176.595 176.094 0.063 0.000 1.031 181 V CA -0.346 62.000 62.300 0.077 0.000 0.881 181 V CB 1.576 33.442 31.823 0.072 0.000 0.982 181 V HN 0.995 nan 8.190 nan 0.000 0.451 182 A N 7.963 130.811 122.820 0.047 0.000 2.654 182 A HA 0.727 5.051 4.320 0.005 0.000 0.345 182 A C -2.481 175.111 177.584 0.012 0.000 1.368 182 A CA -1.573 50.480 52.037 0.027 0.000 0.895 182 A CB 0.207 19.219 19.000 0.021 0.000 1.143 182 A HN 0.593 nan 8.150 nan 0.000 0.490 183 P HA 0.256 nan 4.420 nan 0.000 0.271 183 P C 0.768 178.039 177.300 -0.048 0.000 1.218 183 P CA 0.357 63.452 63.100 -0.009 0.000 0.780 183 P CB 1.311 33.005 31.700 -0.010 0.000 0.901 184 G N 1.046 109.823 108.800 -0.037 0.000 3.137 184 G HA2 0.183 4.147 3.960 0.005 0.000 0.163 184 G HA3 0.183 4.147 3.960 0.005 0.000 0.163 184 G C -0.842 173.963 174.900 -0.158 0.000 1.602 184 G CA -0.349 44.700 45.100 -0.086 0.000 1.067 184 G HN 0.400 nan 8.290 nan 0.000 0.568 185 Y N 0.801 121.104 120.300 0.005 0.000 2.486 185 Y HA 0.347 4.901 4.550 0.007 0.000 0.348 185 Y C 0.281 176.185 175.900 0.007 0.000 1.000 185 Y CA -0.194 57.907 58.100 0.002 0.000 1.253 185 Y CB 0.649 39.115 38.460 0.011 0.000 1.140 185 Y HN -0.061 nan 8.280 nan 0.000 0.526 186 I N 2.920 123.555 120.570 0.108 0.000 2.530 186 I HA 0.107 4.280 4.170 0.005 0.000 0.297 186 I C -0.269 175.891 176.117 0.073 0.000 1.011 186 I CA -1.169 60.175 61.300 0.074 0.000 1.107 186 I CB 1.675 39.695 38.000 0.033 0.000 1.285 186 I HN 0.509 nan 8.210 nan 0.000 0.436 187 D N 4.825 125.260 120.400 0.059 0.000 2.349 187 D HA 0.219 4.862 4.640 0.005 0.000 0.266 187 D C 0.032 176.352 176.300 0.034 0.000 1.293 187 D CA 0.423 54.451 54.000 0.046 0.000 0.926 187 D CB 0.467 41.288 40.800 0.036 0.000 1.090 187 D HN 0.733 nan 8.370 nan 0.000 0.502 188 T N -0.741 113.832 114.554 0.032 0.000 2.831 188 T HA 0.281 4.634 4.350 0.005 0.000 0.287 188 T C 0.916 175.627 174.700 0.018 0.000 1.070 188 T CA -0.589 61.523 62.100 0.021 0.000 1.010 188 T CB 1.102 69.979 68.868 0.014 0.000 1.264 188 T HN 0.064 nan 8.240 nan 0.000 0.532 189 D N 0.396 120.804 120.400 0.013 0.000 2.123 189 D HA -0.139 4.504 4.640 0.005 0.000 0.196 189 D C 2.201 178.508 176.300 0.011 0.000 0.992 189 D CA 1.940 55.947 54.000 0.011 0.000 0.833 189 D CB -0.444 40.361 40.800 0.008 0.000 0.954 189 D HN 0.776 nan 8.370 nan 0.000 0.455 190 M N -0.064 119.541 119.600 0.008 0.000 2.254 190 M HA -0.029 4.454 4.480 0.005 0.000 0.265 190 M C 2.150 178.460 176.300 0.016 0.000 1.066 190 M CA 1.563 56.867 55.300 0.006 0.000 1.123 190 M CB -0.729 31.866 32.600 -0.008 0.000 1.388 190 M HN -0.035 nan 8.290 nan 0.000 0.425 191 T N 0.984 115.555 114.554 0.029 0.000 2.821 191 T HA 0.008 4.361 4.350 0.005 0.000 0.267 191 T C 1.927 176.649 174.700 0.036 0.000 1.046 191 T CA 1.417 63.549 62.100 0.053 0.000 1.139 191 T CB -0.253 68.665 68.868 0.083 0.000 0.871 191 T HN 0.495 nan 8.240 nan 0.000 0.454 192 R N 0.939 121.455 120.500 0.025 0.000 2.189 192 R HA 0.181 4.525 4.340 0.005 0.000 0.218 192 R C 2.572 178.879 176.300 0.013 0.000 1.074 192 R CA 0.897 57.007 56.100 0.017 0.000 0.991 192 R CB -0.227 30.081 30.300 0.014 0.000 0.883 192 R HN 0.338 nan 8.270 nan 0.000 0.457 193 A N 1.276 124.104 122.820 0.013 0.000 2.123 193 A HA 0.188 4.511 4.320 0.005 0.000 0.214 193 A C 1.277 178.867 177.584 0.011 0.000 1.152 193 A CA 0.453 52.496 52.037 0.010 0.000 0.728 193 A CB -0.484 18.521 19.000 0.009 0.000 0.814 193 A HN 0.228 nan 8.150 nan 0.000 0.464 194 L N 0.182 121.414 121.223 0.014 0.000 2.456 194 L HA 0.345 4.688 4.340 0.005 0.000 0.272 194 L C 0.160 177.035 176.870 0.008 0.000 1.189 194 L CA 0.148 54.997 54.840 0.015 0.000 0.846 194 L CB -1.099 40.975 42.059 0.024 0.000 1.111 194 L HN 0.372 nan 8.230 nan 0.000 0.475 195 D N 1.060 121.465 120.400 0.007 0.000 2.752 195 D HA 0.093 4.737 4.640 0.005 0.000 0.225 195 D C 1.392 177.691 176.300 -0.001 0.000 1.104 195 D CA 0.965 54.967 54.000 0.004 0.000 0.832 195 D CB 0.935 41.739 40.800 0.006 0.000 1.161 195 D HN 0.967 nan 8.370 nan 0.000 0.505 196 E N 2.014 122.213 120.200 -0.002 0.000 2.164 196 E HA -0.389 3.964 4.350 0.005 0.000 0.206 196 E C 2.670 179.264 176.600 -0.010 0.000 1.032 196 E CA 2.393 58.790 56.400 -0.006 0.000 0.832 196 E CB -0.463 29.234 29.700 -0.005 0.000 0.742 196 E HN 0.656 nan 8.360 nan 0.000 0.460 197 R N -0.003 120.493 120.500 -0.006 0.000 2.081 197 R HA 0.113 4.456 4.340 0.005 0.000 0.235 197 R C 2.550 178.845 176.300 -0.008 0.000 1.131 197 R CA 1.748 57.844 56.100 -0.006 0.000 0.960 197 R CB -1.295 nan 30.300 nan 0.000 0.856 197 R HN 0.623 nan 8.270 nan 0.000 0.436 198 I N 0.126 120.692 120.570 -0.007 0.000 2.439 198 I HA -0.193 3.981 4.170 0.005 0.000 0.251 198 I C 3.114 179.200 176.117 -0.051 0.000 1.139 198 I CA 1.759 63.051 61.300 -0.013 0.000 1.438 198 I CB -0.174 37.828 38.000 0.002 0.000 1.085 198 I HN 0.538 nan 8.210 nan 0.000 0.427 199 Q N 0.034 119.806 119.800 -0.048 0.000 1.990 199 Q HA -0.259 4.085 4.340 0.005 0.000 0.200 199 Q C 2.243 178.191 176.000 -0.087 0.000 0.980 199 Q CA 2.233 57.992 55.803 -0.074 0.000 0.832 199 Q CB -1.566 nan 28.738 nan 0.000 0.897 199 Q HN 0.678 nan 8.270 nan 0.000 0.427 200 Q N -0.078 119.690 119.800 -0.053 0.000 2.364 200 Q HA 0.216 4.559 4.340 0.005 0.000 0.207 200 Q C 2.189 178.159 176.000 -0.051 0.000 0.970 200 Q CA 1.732 57.506 55.803 -0.048 0.000 0.888 200 Q CB -0.558 nan 28.738 nan 0.000 0.951 200 Q HN 0.889 nan 8.270 nan 0.000 0.469 201 G N -1.540 107.233 108.800 -0.046 0.000 2.939 201 G HA2 0.348 4.311 3.960 0.005 0.000 0.216 201 G HA3 0.348 4.311 3.960 0.005 0.000 0.216 201 G C 1.592 176.508 174.900 0.027 0.000 1.125 201 G CA 0.913 46.000 45.100 -0.022 0.000 0.766 201 G HN 0.784 nan 8.290 nan 0.000 0.541 202 A N 1.067 123.846 122.820 -0.069 0.000 1.972 202 A HA 0.092 4.415 4.320 0.005 0.000 0.219 202 A C 2.257 179.799 177.584 -0.069 0.000 1.169 202 A CA 0.851 52.780 52.037 -0.180 0.000 0.635 202 A CB -0.332 18.169 19.000 -0.831 0.000 0.810 202 A HN 0.346 nan 8.150 nan 0.000 0.446 203 L N 0.111 121.280 121.223 -0.090 0.000 2.187 203 L HA -0.278 4.065 4.340 0.005 0.000 0.213 203 L C 2.889 179.738 176.870 -0.036 0.000 1.100 203 L CA 1.621 56.433 54.840 -0.047 0.000 0.765 203 L CB -0.710 41.318 42.059 -0.051 0.000 0.904 203 L HN 0.737 nan 8.230 nan 0.000 0.437 204 Q N 0.074 119.822 119.800 -0.086 0.000 2.291 204 Q HA -0.196 4.147 4.340 0.005 0.000 0.206 204 Q C 1.637 177.458 176.000 -0.298 0.000 0.976 204 Q CA 1.679 57.350 55.803 -0.219 0.000 0.875 204 Q CB -0.334 28.206 28.738 -0.331 0.000 0.927 204 Q HN 0.464 nan 8.270 nan 0.000 0.450 205 F N 0.830 120.769 119.950 -0.018 0.000 2.765 205 F HA 0.349 4.879 4.527 0.004 0.000 0.302 205 F C 0.383 176.203 175.800 0.033 0.000 1.111 205 F CA -0.095 57.915 58.000 0.017 0.000 1.359 205 F CB 0.598 39.626 39.000 0.046 0.000 1.097 205 F HN -0.049 nan 8.300 nan 0.000 0.577 206 I N 1.078 121.736 120.570 0.147 0.000 2.390 206 I HA 0.218 4.392 4.170 0.005 0.000 0.283 206 I C -1.765 174.388 176.117 0.059 0.000 1.016 206 I CA -2.013 59.356 61.300 0.116 0.000 1.151 206 I CB 1.570 39.635 38.000 0.108 0.000 1.293 206 I HN -0.205 nan 8.210 nan 0.000 0.458 207 P HA -0.245 nan 4.420 nan 0.000 0.217 207 P C 1.511 178.826 177.300 0.024 0.000 1.151 207 P CA 1.286 64.404 63.100 0.031 0.000 0.849 207 P CB 0.300 32.020 31.700 0.034 0.000 0.787 208 A N -0.766 122.073 122.820 0.032 0.000 2.070 208 A HA -0.153 4.170 4.320 0.005 0.000 0.220 208 A C 0.922 178.517 177.584 0.018 0.000 1.159 208 A CA 1.229 53.282 52.037 0.025 0.000 0.656 208 A CB -0.814 18.205 19.000 0.032 0.000 0.800 208 A HN 0.046 nan 8.150 nan 0.000 0.453 209 K N -1.425 118.986 120.400 0.018 0.000 3.129 209 K HA -0.191 4.132 4.320 0.005 0.000 0.273 209 K C -0.001 176.602 176.600 0.004 0.000 1.123 209 K CA 1.634 57.923 56.287 0.004 0.000 0.800 209 K CB -2.087 30.410 32.500 -0.005 0.000 1.238 209 K HN 1.014 nan 8.250 nan 0.000 0.492 210 R N -2.576 117.933 120.500 0.016 0.000 2.692 210 R HA 0.556 4.900 4.340 0.005 0.000 0.269 210 R C -0.095 176.227 176.300 0.035 0.000 1.030 210 R CA -0.740 55.370 56.100 0.017 0.000 0.882 210 R CB 1.216 31.526 30.300 0.016 0.000 1.250 210 R HN -0.045 nan 8.270 nan 0.000 0.465 211 V N -0.103 119.832 119.914 0.036 0.000 2.881 211 V HA 0.683 4.806 4.120 0.005 0.000 0.303 211 V C 0.650 176.781 176.094 0.062 0.000 1.070 211 V CA 0.319 62.660 62.300 0.068 0.000 1.074 211 V CB 0.926 32.789 31.823 0.067 0.000 1.012 211 V HN 0.890 nan 8.190 nan 0.000 0.482 212 G N 2.094 110.939 108.800 0.075 0.000 2.562 212 G HA2 0.566 4.529 3.960 0.005 0.000 0.275 212 G HA3 0.566 4.529 3.960 0.005 0.000 0.275 212 G C 0.048 174.976 174.900 0.047 0.000 1.196 212 G CA 0.108 45.241 45.100 0.055 0.000 0.908 212 G HN 1.388 nan 8.290 nan 0.000 0.524 213 T N -1.475 113.101 114.554 0.037 0.000 2.945 213 T HA 0.505 4.858 4.350 0.005 0.000 0.286 213 T C -1.812 172.906 174.700 0.031 0.000 1.025 213 T CA -1.652 60.467 62.100 0.032 0.000 1.039 213 T CB 2.336 71.220 68.868 0.026 0.000 1.068 213 T HN 0.134 nan 8.240 nan 0.000 0.497 214 P HA -0.074 nan 4.420 nan 0.000 0.216 214 P C 1.598 178.915 177.300 0.030 0.000 1.150 214 P CA 1.478 64.594 63.100 0.027 0.000 0.843 214 P CB -0.233 31.481 31.700 0.023 0.000 0.787 215 A N -0.267 122.570 122.820 0.028 0.000 1.969 215 A HA -0.213 4.110 4.320 0.005 0.000 0.218 215 A C 2.114 179.718 177.584 0.034 0.000 1.169 215 A CA 1.498 53.553 52.037 0.030 0.000 0.635 215 A CB -1.068 17.947 19.000 0.025 0.000 0.810 215 A HN 0.194 nan 8.150 nan 0.000 0.445 216 E N -0.437 119.782 120.200 0.032 0.000 2.150 216 E HA -0.098 4.256 4.350 0.005 0.000 0.193 216 E C 1.886 178.510 176.600 0.041 0.000 0.985 216 E CA 1.158 57.578 56.400 0.034 0.000 0.814 216 E CB -0.138 29.581 29.700 0.031 0.000 0.752 216 E HN 0.441 nan 8.360 nan 0.000 0.466 217 V N 1.072 121.010 119.914 0.041 0.000 2.379 217 V HA -0.190 3.933 4.120 0.005 0.000 0.245 217 V C 2.289 178.415 176.094 0.055 0.000 1.044 217 V CA 1.648 63.976 62.300 0.045 0.000 1.036 217 V CB -0.573 31.272 31.823 0.038 0.000 0.664 217 V HN 0.292 nan 8.190 nan 0.000 0.453 218 A N 0.779 123.629 122.820 0.051 0.000 1.933 218 A HA -0.093 4.230 4.320 0.005 0.000 0.218 218 A C 2.390 180.020 177.584 0.076 0.000 1.175 218 A CA 1.897 53.969 52.037 0.058 0.000 0.628 218 A CB -1.147 17.883 19.000 0.050 0.000 0.814 218 A HN 0.529 nan 8.150 nan 0.000 0.444 219 G N -0.636 108.207 108.800 0.073 0.000 2.432 219 G HA2 -0.076 3.887 3.960 0.005 0.000 0.219 219 G HA3 -0.076 3.887 3.960 0.005 0.000 0.219 219 G C 1.439 176.416 174.900 0.129 0.000 1.135 219 G CA 1.237 46.390 45.100 0.088 0.000 0.767 219 G HN 0.342 nan 8.290 nan 0.000 0.550 220 V N 0.536 120.522 119.914 0.120 0.000 2.453 220 V HA -0.124 3.999 4.120 0.005 0.000 0.247 220 V C 2.966 179.181 176.094 0.201 0.000 1.048 220 V CA 1.247 63.651 62.300 0.173 0.000 1.049 220 V CB -0.235 31.662 31.823 0.125 0.000 0.672 220 V HN 0.241 nan 8.190 nan 0.000 0.457 221 V N -0.179 119.812 119.914 0.128 0.000 2.358 221 V HA -0.246 3.878 4.120 0.005 0.000 0.246 221 V C 2.687 178.843 176.094 0.104 0.000 1.047 221 V CA 2.227 64.581 62.300 0.090 0.000 1.035 221 V CB -0.739 31.116 31.823 0.054 0.000 0.658 221 V HN 0.618 nan 8.190 nan 0.000 0.452 222 S N -0.149 115.636 115.700 0.141 0.000 2.374 222 S HA -0.273 4.200 4.470 0.005 0.000 0.227 222 S C 1.938 176.665 174.600 0.211 0.000 1.037 222 S CA 2.291 60.599 58.200 0.179 0.000 1.024 222 S CB -0.478 62.825 63.200 0.172 0.000 0.861 222 S HN 0.610 nan 8.310 nan 0.000 0.456 223 F N 1.895 121.899 119.950 0.089 0.000 2.113 223 F HA 0.094 4.622 4.527 0.001 0.000 0.297 223 F C 1.798 177.647 175.800 0.083 0.000 1.103 223 F CA 1.415 59.467 58.000 0.087 0.000 1.248 223 F CB -0.581 38.458 39.000 0.065 0.000 0.999 223 F HN 0.197 nan 8.300 nan 0.000 0.475 224 L N 0.018 121.109 121.223 -0.219 0.000 2.275 224 L HA -0.117 4.227 4.340 0.005 0.000 0.215 224 L C 2.581 179.325 176.870 -0.211 0.000 1.119 224 L CA 0.943 55.589 54.840 -0.324 0.000 0.790 224 L CB -0.954 41.048 42.059 -0.096 0.000 0.919 224 L HN 0.309 nan 8.230 nan 0.000 0.443 225 A N -0.596 122.168 122.820 -0.093 0.000 2.072 225 A HA 0.002 4.325 4.320 0.005 0.000 0.216 225 A C 1.532 179.131 177.584 0.025 0.000 1.156 225 A CA 0.636 52.640 52.037 -0.054 0.000 0.701 225 A CB -0.233 18.721 19.000 -0.075 0.000 0.816 225 A HN 0.435 nan 8.150 nan 0.000 0.458 226 S N -0.568 115.151 115.700 0.032 0.000 2.634 226 S HA 0.182 4.655 4.470 0.005 0.000 0.261 226 S C 0.642 175.267 174.600 0.042 0.000 1.271 226 S CA -0.178 58.088 58.200 0.110 0.000 0.985 226 S CB 0.535 63.827 63.200 0.153 0.000 0.968 226 S HN 0.304 nan 8.310 nan 0.000 0.568 227 E N 0.446 120.691 120.200 0.076 0.000 2.338 227 E HA -0.088 4.266 4.350 0.005 0.000 0.197 227 E C 0.846 177.480 176.600 0.055 0.000 1.007 227 E CA 0.668 57.106 56.400 0.064 0.000 0.849 227 E CB -0.354 29.375 29.700 0.049 0.000 0.774 227 E HN 0.641 nan 8.360 nan 0.000 0.506 228 D N 0.280 120.717 120.400 0.060 0.000 2.348 228 D HA -0.038 4.605 4.640 0.005 0.000 0.216 228 D C 1.062 177.369 176.300 0.012 0.000 0.970 228 D CA 0.459 54.523 54.000 0.105 0.000 0.889 228 D CB 0.226 41.191 40.800 0.275 0.000 0.912 228 D HN 0.083 nan 8.370 nan 0.000 0.524 229 A N 0.296 122.994 122.820 -0.204 0.000 2.460 229 A HA 0.107 4.430 4.320 0.005 0.000 0.258 229 A C 1.969 179.494 177.584 -0.099 0.000 1.300 229 A CA 0.127 51.972 52.037 -0.320 0.000 0.913 229 A CB -0.090 18.485 19.000 -0.708 0.000 1.031 229 A HN 0.112 nan 8.150 nan 0.000 0.512 230 S N -1.214 114.488 115.700 0.002 0.000 2.399 230 S HA -0.167 4.306 4.470 0.005 0.000 0.231 230 S C 1.331 176.006 174.600 0.124 0.000 1.022 230 S CA 1.179 59.407 58.200 0.047 0.000 0.983 230 S CB -0.544 62.706 63.200 0.084 0.000 0.803 230 S HN 0.543 nan 8.310 nan 0.000 0.480 231 Y N 1.713 122.009 120.300 -0.008 0.000 2.532 231 Y HA 0.528 5.085 4.550 0.011 0.000 0.283 231 Y C -0.060 175.847 175.900 0.012 0.000 1.181 231 Y CA -1.866 56.237 58.100 0.005 0.000 1.256 231 Y CB -0.119 38.355 38.460 0.023 0.000 1.112 231 Y HN 0.205 nan 8.280 nan 0.000 0.521 232 I N 0.497 121.068 120.570 0.002 0.000 2.312 232 I HA 0.291 4.464 4.170 0.005 0.000 0.290 232 I C -0.076 175.995 176.117 -0.077 0.000 1.008 232 I CA -0.394 60.884 61.300 -0.037 0.000 1.226 232 I CB 1.163 39.181 38.000 0.029 0.000 1.371 232 I HN -0.131 nan 8.210 nan 0.000 0.468 233 S N 3.663 119.302 115.700 -0.102 0.000 2.546 233 S HA 0.626 5.100 4.470 0.005 0.000 0.272 233 S C 0.306 174.871 174.600 -0.059 0.000 1.140 233 S CA 0.240 58.392 58.200 -0.081 0.000 0.920 233 S CB 1.593 64.730 63.200 -0.105 0.000 1.083 233 S HN 1.038 nan 8.310 nan 0.000 0.476 234 G N 1.962 110.749 108.800 -0.022 0.000 2.143 234 G HA2 -0.060 3.903 3.960 0.005 0.000 0.248 234 G HA3 -0.060 3.903 3.960 0.005 0.000 0.248 234 G C 0.263 175.162 174.900 -0.001 0.000 0.991 234 G CA 0.233 45.326 45.100 -0.011 0.000 0.689 234 G HN 1.325 nan 8.290 nan 0.000 0.522 235 A N -0.770 122.057 122.820 0.012 0.000 2.293 235 A HA 0.822 5.145 4.320 0.005 0.000 0.302 235 A C 0.091 177.701 177.584 0.043 0.000 1.119 235 A CA -0.129 51.923 52.037 0.026 0.000 0.823 235 A CB 1.722 20.745 19.000 0.039 0.000 1.097 235 A HN 1.143 nan 8.150 nan 0.000 0.491 236 V N 3.139 123.077 119.914 0.040 0.000 2.350 236 V HA 0.305 4.429 4.120 0.005 0.000 0.285 236 V C -0.445 175.680 176.094 0.051 0.000 1.014 236 V CA -0.053 62.274 62.300 0.046 0.000 0.831 236 V CB 1.002 32.843 31.823 0.030 0.000 1.000 236 V HN 0.688 nan 8.190 nan 0.000 0.433 237 I N 8.018 128.627 120.570 0.065 0.000 2.307 237 I HA 0.365 4.538 4.170 0.005 0.000 0.289 237 I C -2.240 173.909 176.117 0.054 0.000 1.021 237 I CA -1.886 59.454 61.300 0.067 0.000 1.224 237 I CB 2.144 40.203 38.000 0.097 0.000 1.376 237 I HN 0.392 nan 8.210 nan 0.000 0.470 238 P HA 0.156 nan 4.420 nan 0.000 0.286 238 P C -0.529 176.792 177.300 0.035 0.000 1.269 238 P CA -0.254 62.866 63.100 0.034 0.000 0.787 238 P CB 1.665 33.383 31.700 0.030 0.000 0.920 239 V N 3.857 123.791 119.914 0.034 0.000 2.266 239 V HA 0.203 4.326 4.120 0.005 0.000 0.266 239 V C 0.184 176.299 176.094 0.035 0.000 1.036 239 V CA -0.095 62.226 62.300 0.035 0.000 0.828 239 V CB 0.429 32.276 31.823 0.039 0.000 1.081 239 V HN 0.679 nan 8.190 nan 0.000 0.449 240 D N 1.271 121.696 120.400 0.041 0.000 2.567 240 D HA 0.153 4.796 4.640 0.005 0.000 0.268 240 D C 1.222 177.565 176.300 0.071 0.000 1.448 240 D CA 0.333 54.366 54.000 0.056 0.000 0.811 240 D CB 0.209 41.037 40.800 0.046 0.000 1.192 240 D HN 0.615 nan 8.370 nan 0.000 0.488 241 G N 0.478 109.311 108.800 0.056 0.000 2.258 241 G HA2 0.003 3.966 3.960 0.005 0.000 0.274 241 G HA3 0.003 3.966 3.960 0.005 0.000 0.274 241 G C 1.281 176.213 174.900 0.055 0.000 1.021 241 G CA 0.851 45.983 45.100 0.053 0.000 0.798 241 G HN 1.493 nan 8.290 nan 0.000 0.507 242 G N -1.358 107.473 108.800 0.052 0.000 2.176 242 G HA2 -0.290 3.673 3.960 0.005 0.000 0.253 242 G HA3 -0.290 3.673 3.960 0.005 0.000 0.253 242 G C 1.105 176.046 174.900 0.069 0.000 0.979 242 G CA 1.434 46.566 45.100 0.052 0.000 0.641 242 G HN 1.466 nan 8.290 nan 0.000 0.530 243 M N 0.763 120.416 119.600 0.088 0.000 2.108 243 M HA 0.078 4.561 4.480 0.005 0.000 0.261 243 M C 2.230 178.588 176.300 0.097 0.000 1.066 243 M CA 2.837 58.208 55.300 0.120 0.000 1.107 243 M CB -0.248 32.445 32.600 0.154 0.000 1.356 243 M HN 0.357 nan 8.290 nan 0.000 0.406 244 G N 0.059 108.897 108.800 0.064 0.000 2.985 244 G HA2 0.164 4.127 3.960 0.005 0.000 0.209 244 G HA3 0.164 4.127 3.960 0.005 0.000 0.209 244 G C 0.642 175.568 174.900 0.042 0.000 1.165 244 G CA -0.419 44.707 45.100 0.044 0.000 0.776 244 G HN 0.346 nan 8.290 nan 0.000 0.541 245 M N 0.000 119.629 119.600 0.048 0.000 2.572 245 M HA 0.000 4.483 4.480 0.005 0.000 0.227 245 M CA 0.000 55.324 55.300 0.041 0.000 0.988 245 M CB 0.000 32.625 32.600 0.042 0.000 1.302 245 M HN 0.000 nan 8.290 nan 0.000 0.411