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 2v0t_1_C DATA FIRST_RESID 2 DATA SEQUENCE SKPQPIAAAN WKCNGSQQSL SELIDLFNST SINHDVQCVV ASTFVHLAMT DATA SEQUENCE KERLSHPKFV IAAQNAIAKS GAFTGEVSLP ILKDFGVNWI VLGHSERRAY DATA SEQUENCE YGETNEIVAD KVAAAVASGF MVIACIGETL QERESGRTAV VVLTQIAAIA DATA SEQUENCE KKLKKADWAK VVIAYEPVWX XXXXXXLTPQ QAQEAHALIR SWVSSKIGAD DATA SEQUENCE VAGELRILYG GSVNGKNART LYQQRDVNGF LVGGASLKPE FVDIIKATQ 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 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.606 174.600 0.009 0.000 1.055 2 S CA 0.000 58.204 58.200 0.007 0.000 1.107 2 S CB 0.000 63.206 63.200 0.011 0.000 0.593 3 K N 3.819 124.227 120.400 0.012 0.000 2.336 3 K HA 0.311 4.632 4.320 0.001 0.000 0.262 3 K C -1.905 174.724 176.600 0.047 0.000 0.992 3 K CA -1.129 55.171 56.287 0.021 0.000 0.927 3 K CB 0.049 32.562 32.500 0.021 0.000 0.956 3 K HN 0.430 nan 8.250 nan 0.000 0.495 4 P HA -0.055 nan 4.420 nan 0.000 0.275 4 P C -0.893 176.462 177.300 0.092 0.000 1.266 4 P CA -0.439 62.703 63.100 0.069 0.000 0.793 4 P CB 0.427 32.170 31.700 0.072 0.000 1.074 5 Q N 1.196 121.049 119.800 0.088 0.000 2.269 5 Q HA 0.044 4.385 4.340 0.001 0.000 0.300 5 Q C -1.922 174.139 176.000 0.101 0.000 1.070 5 Q CA -1.102 54.754 55.803 0.089 0.000 0.957 5 Q CB -0.088 28.693 28.738 0.072 0.000 1.131 5 Q HN 0.237 nan 8.270 nan 0.000 0.377 6 P HA 0.159 nan 4.420 nan 0.000 0.272 6 P C -0.744 176.570 177.300 0.023 0.000 1.230 6 P CA 0.211 63.372 63.100 0.102 0.000 0.788 6 P CB 0.642 32.383 31.700 0.068 0.000 0.949 7 I N 0.548 121.130 120.570 0.021 0.000 2.465 7 I HA 0.512 4.683 4.170 0.001 0.000 0.291 7 I C -0.173 175.929 176.117 -0.024 0.000 1.014 7 I CA -0.960 60.324 61.300 -0.026 0.000 1.093 7 I CB 2.054 40.082 38.000 0.047 0.000 1.267 7 I HN 0.260 nan 8.210 nan 0.000 0.431 8 A N 5.337 128.100 122.820 -0.095 0.000 2.277 8 A HA 0.858 5.179 4.320 0.001 0.000 0.318 8 A C -0.388 177.238 177.584 0.069 0.000 1.339 8 A CA -0.450 51.578 52.037 -0.015 0.000 0.875 8 A CB 0.759 19.619 19.000 -0.234 0.000 1.158 8 A HN 0.758 nan 8.150 nan 0.000 0.514 9 A N 2.106 125.043 122.820 0.196 0.000 2.331 9 A HA 0.766 5.087 4.320 0.001 0.000 0.320 9 A C 0.184 177.832 177.584 0.107 0.000 1.138 9 A CA -0.005 52.091 52.037 0.098 0.000 0.790 9 A CB 0.958 19.989 19.000 0.051 0.000 1.206 9 A HN 1.950 nan 8.150 nan 0.000 0.470 10 A N 2.897 125.601 122.820 -0.193 0.000 2.260 10 A HA 0.533 4.854 4.320 0.001 0.000 0.312 10 A C -0.077 177.308 177.584 -0.332 0.000 1.321 10 A CA -0.564 51.187 52.037 -0.478 0.000 0.928 10 A CB -0.226 18.165 19.000 -1.016 0.000 1.158 10 A HN 0.747 nan 8.150 nan 0.000 0.542 11 N N 2.948 121.586 118.700 -0.104 0.000 2.500 11 N HA 0.142 4.883 4.740 0.001 0.000 0.236 11 N C 0.007 175.575 175.510 0.097 0.000 1.022 11 N CA -0.630 52.393 53.050 -0.045 0.000 0.935 11 N CB 0.177 38.663 38.487 -0.000 0.000 1.147 11 N HN 0.668 nan 8.380 nan 0.000 0.512 12 W N 3.578 124.835 121.300 -0.071 0.000 3.077 12 W HA 0.161 4.822 4.660 0.001 0.000 0.245 12 W C 0.934 177.420 176.519 -0.055 0.000 1.316 12 W CA -0.380 56.929 57.345 -0.061 0.000 1.537 12 W CB -0.707 28.723 29.460 -0.050 0.000 1.131 12 W HN 0.531 nan 8.180 nan 0.000 0.695 13 K N -0.933 119.532 120.400 0.109 0.000 2.270 13 K HA -0.352 3.968 4.320 0.001 0.000 0.207 13 K C 0.356 176.988 176.600 0.053 0.000 1.544 13 K CA 1.316 57.611 56.287 0.014 0.000 0.722 13 K CB -1.482 31.015 32.500 -0.006 0.000 0.685 13 K HN 0.036 nan 8.250 nan 0.000 0.933 14 C N 3.317 122.642 119.300 0.042 0.000 2.298 14 C HA 0.284 4.745 4.460 0.001 0.000 0.451 14 C C -0.764 174.260 174.990 0.057 0.000 1.028 14 C CA -0.296 58.751 59.018 0.050 0.000 1.324 14 C CB -2.207 25.561 27.740 0.046 0.000 1.534 14 C HN 0.375 nan 8.230 nan 0.000 0.528 15 N N 1.845 120.588 118.700 0.072 0.000 2.484 15 N HA 0.680 5.421 4.740 0.001 0.000 0.269 15 N C -0.666 174.831 175.510 -0.021 0.000 1.237 15 N CA 0.228 53.286 53.050 0.012 0.000 0.838 15 N CB 2.161 40.623 38.487 -0.041 0.000 1.593 15 N HN 0.833 nan 8.380 nan 0.000 0.485 16 G N 0.232 108.975 108.800 -0.095 0.000 2.627 16 G HA2 0.065 4.026 3.960 0.001 0.000 0.680 16 G HA3 0.065 4.026 3.960 0.001 0.000 0.680 16 G C -0.880 173.920 174.900 -0.167 0.000 1.341 16 G CA -0.495 44.443 45.100 -0.270 0.000 0.835 16 G HN 0.709 nan 8.290 nan 0.000 0.643 17 S N 0.518 116.088 115.700 -0.218 0.000 2.681 17 S HA 0.608 5.079 4.470 0.001 0.000 0.299 17 S C 1.230 175.723 174.600 -0.179 0.000 1.113 17 S CA 0.038 58.175 58.200 -0.104 0.000 1.013 17 S CB 2.067 65.222 63.200 -0.075 0.000 1.076 17 S HN 0.827 nan 8.310 nan 0.000 0.534 18 Q N -0.022 119.752 119.800 -0.045 0.000 2.152 18 Q HA -0.241 4.100 4.340 0.001 0.000 0.206 18 Q C 2.005 177.949 176.000 -0.095 0.000 0.985 18 Q CA 1.974 57.752 55.803 -0.043 0.000 0.863 18 Q CB -0.300 28.458 28.738 0.033 0.000 0.904 18 Q HN 0.807 nan 8.270 nan 0.000 0.422 19 Q N 0.549 120.294 119.800 -0.091 0.000 2.020 19 Q HA -0.123 4.218 4.340 0.001 0.000 0.198 19 Q C 2.120 178.035 176.000 -0.143 0.000 0.974 19 Q CA 2.083 57.828 55.803 -0.096 0.000 0.829 19 Q CB -0.284 28.412 28.738 -0.070 0.000 0.894 19 Q HN 0.371 nan 8.270 nan 0.000 0.433 20 S N -0.434 115.157 115.700 -0.181 0.000 2.383 20 S HA -0.079 4.391 4.470 0.001 0.000 0.227 20 S C 1.968 176.371 174.600 -0.330 0.000 1.026 20 S CA 1.085 59.147 58.200 -0.230 0.000 0.981 20 S CB -0.511 62.547 63.200 -0.236 0.000 0.818 20 S HN 0.433 nan 8.310 nan 0.000 0.472 21 L N 1.139 122.124 121.223 -0.398 0.000 2.072 21 L HA -0.005 4.335 4.340 0.001 0.000 0.205 21 L C 2.964 179.664 176.870 -0.283 0.000 1.079 21 L CA 1.145 55.686 54.840 -0.498 0.000 0.752 21 L CB -0.847 40.865 42.059 -0.578 0.000 0.906 21 L HN 0.332 nan 8.230 nan 0.000 0.436 22 S N -0.040 115.547 115.700 -0.189 0.000 2.374 22 S HA -0.224 4.247 4.470 0.001 0.000 0.227 22 S C 1.805 176.316 174.600 -0.148 0.000 1.037 22 S CA 1.524 59.651 58.200 -0.122 0.000 1.024 22 S CB -0.229 62.921 63.200 -0.083 0.000 0.861 22 S HN 0.470 nan 8.310 nan 0.000 0.456 23 E N 0.644 120.741 120.200 -0.173 0.000 2.106 23 E HA -0.055 4.295 4.350 0.001 0.000 0.192 23 E C 2.095 178.561 176.600 -0.224 0.000 0.984 23 E CA 0.622 56.923 56.400 -0.164 0.000 0.806 23 E CB -0.190 29.424 29.700 -0.143 0.000 0.750 23 E HN 0.390 nan 8.360 nan 0.000 0.458 24 L N 0.774 121.801 121.223 -0.327 0.000 2.005 24 L HA -0.170 4.171 4.340 0.001 0.000 0.207 24 L C 2.434 178.853 176.870 -0.752 0.000 1.072 24 L CA 1.037 55.559 54.840 -0.530 0.000 0.744 24 L CB -0.205 41.504 42.059 -0.583 0.000 0.895 24 L HN 0.172 nan 8.230 nan 0.000 0.433 25 I N 0.032 120.321 120.570 -0.468 0.000 2.194 25 I HA -0.382 3.788 4.170 0.001 0.000 0.246 25 I C 2.033 178.036 176.117 -0.189 0.000 1.093 25 I CA 1.458 62.589 61.300 -0.282 0.000 1.355 25 I CB -0.435 37.527 38.000 -0.065 0.000 1.046 25 I HN 0.321 nan 8.210 nan 0.000 0.413 26 D N 0.556 120.863 120.400 -0.155 0.000 2.123 26 D HA -0.172 4.468 4.640 0.001 0.000 0.196 26 D C 2.189 178.458 176.300 -0.050 0.000 0.992 26 D CA 0.987 54.939 54.000 -0.081 0.000 0.833 26 D CB -0.253 40.504 40.800 -0.073 0.000 0.954 26 D HN 0.270 nan 8.370 nan 0.000 0.455 27 L N -0.102 121.062 121.223 -0.099 0.000 2.017 27 L HA -0.189 4.152 4.340 0.001 0.000 0.208 27 L C 2.154 179.124 176.870 0.168 0.000 1.073 27 L CA 1.277 56.120 54.840 0.005 0.000 0.745 27 L CB -0.267 41.775 42.059 -0.029 0.000 0.894 27 L HN -0.039 nan 8.230 nan 0.000 0.432 28 F N 0.704 120.635 119.950 -0.031 0.000 2.095 28 F HA -0.217 4.311 4.527 0.001 0.000 0.298 28 F C 2.511 178.249 175.800 -0.103 0.000 1.104 28 F CA 1.009 58.917 58.000 -0.154 0.000 1.232 28 F CB -1.578 37.104 39.000 -0.529 0.000 0.987 28 F HN 0.250 nan 8.300 nan 0.000 0.475 29 N N 0.082 118.852 118.700 0.117 0.000 2.205 29 N HA -0.151 4.590 4.740 0.001 0.000 0.186 29 N C 1.964 177.573 175.510 0.165 0.000 1.015 29 N CA 1.575 54.702 53.050 0.129 0.000 0.862 29 N CB -0.626 37.885 38.487 0.040 0.000 0.986 29 N HN 0.329 nan 8.380 nan 0.000 0.429 30 S N -1.297 114.485 115.700 0.138 0.000 2.558 30 S HA 0.083 4.554 4.470 0.001 0.000 0.217 30 S C 0.625 175.315 174.600 0.150 0.000 0.975 30 S CA -0.203 58.063 58.200 0.110 0.000 0.912 30 S CB -0.244 63.000 63.200 0.073 0.000 0.776 30 S HN -0.003 nan 8.310 nan 0.000 0.526 31 T N 2.728 117.422 114.554 0.233 0.000 2.794 31 T HA 0.321 4.672 4.350 0.001 0.000 0.296 31 T C -0.178 174.688 174.700 0.277 0.000 0.949 31 T CA -0.114 62.124 62.100 0.229 0.000 1.101 31 T CB 1.306 70.312 68.868 0.229 0.000 0.905 31 T HN 0.228 nan 8.240 nan 0.000 0.516 32 S N 3.413 119.221 115.700 0.180 0.000 2.416 32 S HA 0.402 4.872 4.470 0.001 0.000 0.287 32 S C -0.015 174.675 174.600 0.150 0.000 1.139 32 S CA -0.743 57.553 58.200 0.159 0.000 1.058 32 S CB -0.387 62.870 63.200 0.095 0.000 0.967 32 S HN 0.490 nan 8.310 nan 0.000 0.495 33 I N 5.359 126.036 120.570 0.178 0.000 2.330 33 I HA 0.283 4.454 4.170 0.001 0.000 0.289 33 I C 0.832 176.982 176.117 0.056 0.000 1.001 33 I CA -0.396 60.952 61.300 0.079 0.000 1.193 33 I CB 1.362 39.353 38.000 -0.015 0.000 1.345 33 I HN 0.681 nan 8.210 nan 0.000 0.461 34 N N 3.322 122.078 118.700 0.092 0.000 2.424 34 N HA -0.021 4.719 4.740 0.001 0.000 0.178 34 N C 0.104 175.679 175.510 0.108 0.000 1.060 34 N CA 0.140 53.247 53.050 0.096 0.000 0.901 34 N CB 0.197 38.746 38.487 0.104 0.000 0.979 34 N HN 0.684 nan 8.380 nan 0.000 0.451 35 H N -1.597 117.465 119.070 -0.012 0.000 2.754 35 H HA 0.409 4.966 4.556 0.001 0.000 0.352 35 H C -1.284 174.028 175.328 -0.027 0.000 1.213 35 H CA -1.186 54.850 56.048 -0.020 0.000 1.244 35 H CB 0.932 30.672 29.762 -0.036 0.000 1.843 35 H HN -0.249 nan 8.280 nan 0.000 0.587 36 D N 1.284 121.650 120.400 -0.057 0.000 2.393 36 D HA 0.256 4.897 4.640 0.001 0.000 0.232 36 D C -1.204 175.006 176.300 -0.150 0.000 1.192 36 D CA -0.174 53.766 54.000 -0.099 0.000 0.882 36 D CB 0.472 41.274 40.800 0.002 0.000 1.038 36 D HN 0.492 nan 8.370 nan 0.000 0.499 37 V N 3.645 123.371 119.914 -0.314 0.000 2.760 37 V HA 0.431 4.551 4.120 0.001 0.000 0.309 37 V C -1.345 174.587 176.094 -0.270 0.000 1.077 37 V CA -0.826 61.309 62.300 -0.275 0.000 0.910 37 V CB 2.083 33.667 31.823 -0.398 0.000 1.008 37 V HN 0.486 nan 8.190 nan 0.000 0.424 38 Q N 4.949 124.622 119.800 -0.212 0.000 2.314 38 Q HA 0.473 4.814 4.340 0.001 0.000 0.257 38 Q C -0.824 174.917 176.000 -0.432 0.000 0.975 38 Q CA 0.042 55.674 55.803 -0.285 0.000 0.933 38 Q CB 0.650 29.269 28.738 -0.198 0.000 1.195 38 Q HN 0.912 nan 8.270 nan 0.000 0.426 39 C N 3.466 122.391 119.300 -0.625 0.000 2.365 39 C HA 0.819 5.279 4.460 0.001 0.000 0.351 39 C C -0.472 174.100 174.990 -0.696 0.000 1.240 39 C CA -0.811 57.702 59.018 -0.840 0.000 2.062 39 C CB 0.642 27.323 27.740 -1.764 0.000 2.387 39 C HN 0.661 nan 8.230 nan 0.000 0.537 40 V N 3.115 122.740 119.914 -0.481 0.000 2.686 40 V HA 0.466 4.586 4.120 0.001 0.000 0.306 40 V C -0.615 175.323 176.094 -0.260 0.000 1.065 40 V CA -0.452 61.606 62.300 -0.404 0.000 0.894 40 V CB 1.799 33.347 31.823 -0.458 0.000 1.004 40 V HN 0.654 nan 8.190 nan 0.000 0.424 41 V N 3.823 123.596 119.914 -0.235 0.000 2.313 41 V HA 0.668 4.788 4.120 0.001 0.000 0.278 41 V C 0.473 176.319 176.094 -0.413 0.000 1.017 41 V CA -0.400 61.636 62.300 -0.440 0.000 0.823 41 V CB 1.603 33.171 31.823 -0.424 0.000 1.010 41 V HN 1.001 nan 8.190 nan 0.000 0.443 42 A N 4.459 127.018 122.820 -0.435 0.000 2.478 42 A HA 0.687 5.008 4.320 0.001 0.000 0.327 42 A C 0.572 178.011 177.584 -0.241 0.000 1.431 42 A CA -0.201 51.692 52.037 -0.240 0.000 1.014 42 A CB 0.233 19.153 19.000 -0.133 0.000 1.143 42 A HN 0.902 nan 8.150 nan 0.000 0.532 43 S N 1.794 117.420 115.700 -0.122 0.000 2.730 43 S HA 0.683 5.154 4.470 0.001 0.000 0.284 43 S C 0.547 175.202 174.600 0.092 0.000 1.153 43 S CA 0.143 58.432 58.200 0.149 0.000 0.995 43 S CB 0.613 64.004 63.200 0.319 0.000 1.058 43 S HN 1.242 nan 8.310 nan 0.000 0.552 44 T N -0.675 113.995 114.554 0.192 0.000 2.900 44 T HA 0.256 4.607 4.350 0.001 0.000 0.307 44 T C 0.784 175.473 174.700 -0.019 0.000 1.065 44 T CA -0.373 61.714 62.100 -0.023 0.000 1.105 44 T CB -0.318 68.557 68.868 0.012 0.000 0.979 44 T HN 0.439 nan 8.240 nan 0.000 0.544 45 F N 1.405 121.351 119.950 -0.008 0.000 2.115 45 F HA -0.130 4.397 4.527 0.001 0.000 0.300 45 F C 2.700 178.440 175.800 -0.100 0.000 1.092 45 F CA 1.038 59.004 58.000 -0.058 0.000 1.245 45 F CB -1.469 37.476 39.000 -0.092 0.000 0.995 45 F HN 0.397 nan 8.300 nan 0.000 0.481 46 V N -0.672 119.257 119.914 0.025 0.000 2.332 46 V HA -0.317 3.803 4.120 0.001 0.000 0.248 46 V C 1.792 177.825 176.094 -0.101 0.000 1.055 46 V CA 2.339 64.556 62.300 -0.137 0.000 1.038 46 V CB -0.855 30.777 31.823 -0.318 0.000 0.651 46 V HN 0.471 nan 8.190 nan 0.000 0.450 47 H N -1.393 117.753 119.070 0.126 0.000 2.539 47 H HA 0.213 4.770 4.556 0.001 0.000 0.269 47 H C 1.996 177.439 175.328 0.192 0.000 0.980 47 H CA -0.145 55.995 56.048 0.153 0.000 1.152 47 H CB 0.084 29.954 29.762 0.180 0.000 1.407 47 H HN 0.301 nan 8.280 nan 0.000 0.564 48 L N 0.348 121.741 121.223 0.283 0.000 2.012 48 L HA -0.232 4.109 4.340 0.001 0.000 0.210 48 L C 2.738 179.859 176.870 0.418 0.000 1.073 48 L CA 1.118 56.153 54.840 0.326 0.000 0.748 48 L CB -0.445 41.803 42.059 0.314 0.000 0.891 48 L HN 0.409 nan 8.230 nan 0.000 0.431 49 A N -0.380 122.728 122.820 0.481 0.000 1.883 49 A HA -0.307 4.014 4.320 0.001 0.000 0.217 49 A C 2.351 180.072 177.584 0.229 0.000 1.186 49 A CA 2.212 54.508 52.037 0.431 0.000 0.624 49 A CB -0.621 18.635 19.000 0.427 0.000 0.822 49 A HN 0.426 nan 8.150 nan 0.000 0.444 50 M N -0.567 119.163 119.600 0.217 0.000 2.080 50 M HA -0.162 4.319 4.480 0.001 0.000 0.260 50 M C 2.084 178.471 176.300 0.146 0.000 1.068 50 M CA 2.317 57.714 55.300 0.162 0.000 1.109 50 M CB -0.426 32.283 32.600 0.182 0.000 1.342 50 M HN 0.481 nan 8.290 nan 0.000 0.405 51 T N 0.236 114.903 114.554 0.188 0.000 2.821 51 T HA -0.156 4.195 4.350 0.001 0.000 0.267 51 T C 1.740 176.509 174.700 0.115 0.000 1.046 51 T CA 1.385 63.581 62.100 0.162 0.000 1.139 51 T CB -0.195 68.784 68.868 0.185 0.000 0.871 51 T HN 0.406 nan 8.240 nan 0.000 0.454 52 K N 0.699 121.172 120.400 0.122 0.000 2.063 52 K HA -0.112 4.209 4.320 0.001 0.000 0.208 52 K C 2.491 179.114 176.600 0.038 0.000 1.048 52 K CA 1.288 57.616 56.287 0.068 0.000 0.928 52 K CB -0.025 32.493 32.500 0.030 0.000 0.713 52 K HN 0.369 nan 8.250 nan 0.000 0.442 53 E N 0.089 120.316 120.200 0.046 0.000 2.051 53 E HA -0.149 4.202 4.350 0.001 0.000 0.189 53 E C 2.086 178.704 176.600 0.029 0.000 0.979 53 E CA 0.811 57.228 56.400 0.028 0.000 0.803 53 E CB 0.188 29.907 29.700 0.033 0.000 0.761 53 E HN 0.135 nan 8.360 nan 0.000 0.451 54 R N 0.009 120.533 120.500 0.040 0.000 2.173 54 R HA 0.148 4.489 4.340 0.001 0.000 0.208 54 R C 0.718 177.030 176.300 0.020 0.000 1.035 54 R CA -0.072 56.044 56.100 0.026 0.000 1.004 54 R CB 0.221 30.537 30.300 0.026 0.000 0.917 54 R HN 0.146 nan 8.270 nan 0.000 0.462 55 L N 1.806 123.048 121.223 0.032 0.000 2.315 55 L HA 0.063 4.403 4.340 0.001 0.000 0.283 55 L C 0.601 177.491 176.870 0.033 0.000 1.089 55 L CA 0.151 55.003 54.840 0.021 0.000 0.833 55 L CB 1.460 43.541 42.059 0.036 0.000 1.170 55 L HN 0.196 nan 8.230 nan 0.000 0.442 56 S N 1.555 117.273 115.700 0.031 0.000 2.632 56 S HA 0.030 4.500 4.470 0.001 0.000 0.237 56 S C 0.668 175.303 174.600 0.058 0.000 1.037 56 S CA -0.338 57.883 58.200 0.035 0.000 1.009 56 S CB -0.080 63.126 63.200 0.010 0.000 0.974 56 S HN 0.676 nan 8.310 nan 0.000 0.544 57 H N 5.157 124.229 119.070 0.002 0.000 3.107 57 H HA 0.141 4.697 4.556 0.001 0.000 0.301 57 H C -1.507 173.908 175.328 0.144 0.000 0.981 57 H CA -0.753 55.337 56.048 0.069 0.000 1.443 57 H CB 1.154 30.945 29.762 0.050 0.000 1.479 57 H HN 0.148 nan 8.280 nan 0.000 0.564 58 P HA -0.139 nan 4.420 nan 0.000 0.219 58 P C 0.611 178.053 177.300 0.237 0.000 1.146 58 P CA 1.363 64.542 63.100 0.132 0.000 0.808 58 P CB 0.318 32.020 31.700 0.003 0.000 0.779 59 K N -1.849 118.845 120.400 0.490 0.000 2.444 59 K HA 0.122 4.443 4.320 0.001 0.000 0.193 59 K C 0.166 176.736 176.600 -0.050 0.000 1.024 59 K CA -0.009 56.371 56.287 0.154 0.000 1.077 59 K CB -0.082 32.437 32.500 0.032 0.000 0.833 59 K HN 0.127 nan 8.250 nan 0.000 0.517 60 F N 0.853 120.798 119.950 -0.008 0.000 2.443 60 F HA 0.224 4.751 4.527 0.001 0.000 0.335 60 F C 0.255 175.982 175.800 -0.122 0.000 1.104 60 F CA -1.207 56.725 58.000 -0.113 0.000 1.013 60 F CB 1.303 40.267 39.000 -0.061 0.000 1.136 60 F HN -0.294 nan 8.300 nan 0.000 0.470 61 V N 2.533 122.380 119.914 -0.111 0.000 2.919 61 V HA 0.700 4.821 4.120 0.001 0.000 0.316 61 V C -0.338 175.682 176.094 -0.124 0.000 1.077 61 V CA -1.145 61.068 62.300 -0.146 0.000 0.977 61 V CB 1.867 33.466 31.823 -0.373 0.000 1.039 61 V HN 0.710 nan 8.190 nan 0.000 0.441 62 I N 0.733 121.289 120.570 -0.023 0.000 2.577 62 I HA 0.978 5.149 4.170 0.001 0.000 0.305 62 I C -0.041 176.128 176.117 0.087 0.000 0.986 62 I CA -0.597 60.710 61.300 0.011 0.000 1.189 62 I CB 1.598 39.641 38.000 0.070 0.000 1.355 62 I HN 1.039 nan 8.210 nan 0.000 0.476 63 A N 4.056 126.920 122.820 0.074 0.000 2.454 63 A HA 0.889 5.210 4.320 0.001 0.000 0.302 63 A C -0.443 177.214 177.584 0.123 0.000 1.079 63 A CA -0.552 51.588 52.037 0.173 0.000 0.731 63 A CB 1.439 20.532 19.000 0.154 0.000 1.299 63 A HN 1.149 nan 8.150 nan 0.000 0.413 64 A N 0.031 122.958 122.820 0.179 0.000 2.271 64 A HA 0.588 4.909 4.320 0.001 0.000 0.288 64 A C 0.415 177.984 177.584 -0.024 0.000 1.094 64 A CA -0.305 51.777 52.037 0.074 0.000 0.828 64 A CB 0.418 19.559 19.000 0.235 0.000 1.091 64 A HN 0.845 nan 8.150 nan 0.000 0.493 65 Q N -0.544 119.137 119.800 -0.199 0.000 2.319 65 Q HA 0.156 4.497 4.340 0.001 0.000 0.209 65 Q C -0.392 175.532 176.000 -0.126 0.000 0.884 65 Q CA 0.160 55.862 55.803 -0.167 0.000 0.938 65 Q CB 0.352 28.949 28.738 -0.235 0.000 1.098 65 Q HN 0.720 nan 8.270 nan 0.000 0.517 66 N N -0.657 117.984 118.700 -0.098 0.000 3.127 66 N HA 0.592 5.332 4.740 0.001 0.000 0.239 66 N C -2.162 173.475 175.510 0.211 0.000 1.407 66 N CA -0.120 52.956 53.050 0.044 0.000 0.891 66 N CB 1.537 40.058 38.487 0.057 0.000 1.447 66 N HN 0.012 nan 8.380 nan 0.000 0.507 67 A N 0.217 123.094 122.820 0.095 0.000 2.566 67 A HA 0.684 5.005 4.320 0.001 0.000 0.290 67 A C -1.397 176.146 177.584 -0.069 0.000 1.071 67 A CA -0.587 51.475 52.037 0.041 0.000 0.658 67 A CB 0.300 19.270 19.000 -0.050 0.000 1.285 67 A HN 0.750 nan 8.150 nan 0.000 0.427 68 I N -2.111 118.384 120.570 -0.125 0.000 2.947 68 I HA 0.803 4.974 4.170 0.001 0.000 0.314 68 I C 1.179 177.176 176.117 -0.201 0.000 1.028 68 I CA -0.400 60.784 61.300 -0.195 0.000 1.077 68 I CB 1.756 39.583 38.000 -0.288 0.000 1.274 68 I HN 0.781 nan 8.210 nan 0.000 0.485 69 A N 2.255 124.945 122.820 -0.216 0.000 1.873 69 A HA 0.067 4.388 4.320 0.001 0.000 0.215 69 A C 1.021 178.531 177.584 -0.123 0.000 1.186 69 A CA 1.211 53.148 52.037 -0.166 0.000 0.616 69 A CB -0.274 18.641 19.000 -0.143 0.000 0.823 69 A HN 0.733 nan 8.150 nan 0.000 0.442 70 K N -0.368 119.952 120.400 -0.134 0.000 2.395 70 K HA 0.523 4.844 4.320 0.001 0.000 0.247 70 K C -0.813 175.807 176.600 0.033 0.000 0.973 70 K CA -0.550 55.718 56.287 -0.032 0.000 0.828 70 K CB 1.690 34.200 32.500 0.017 0.000 1.272 70 K HN 0.131 nan 8.250 nan 0.000 0.439 71 S N -0.043 115.709 115.700 0.087 0.000 2.579 71 S HA 0.588 5.059 4.470 0.001 0.000 0.275 71 S C 0.525 175.274 174.600 0.247 0.000 1.345 71 S CA 0.439 58.721 58.200 0.137 0.000 1.031 71 S CB 0.895 64.137 63.200 0.070 0.000 0.892 71 S HN 0.875 nan 8.310 nan 0.000 0.529 72 G N 0.152 109.083 108.800 0.217 0.000 2.403 72 G HA2 0.391 4.352 3.960 0.001 0.000 0.223 72 G HA3 0.391 4.352 3.960 0.001 0.000 0.223 72 G C -1.103 173.599 174.900 -0.329 0.000 1.287 72 G CA -0.322 44.765 45.100 -0.022 0.000 0.982 72 G HN 0.986 nan 8.290 nan 0.000 0.471 73 A N 0.029 122.370 122.820 -0.798 0.000 3.056 73 A HA 0.668 4.989 4.320 0.001 0.000 0.274 73 A C -0.694 176.324 177.584 -0.942 0.000 1.661 73 A CA -0.023 51.618 52.037 -0.660 0.000 1.363 73 A CB -1.263 17.453 19.000 -0.474 0.000 1.139 73 A HN 0.892 nan 8.150 nan 0.000 0.598 74 F N 0.346 120.271 119.950 -0.041 0.000 2.584 74 F HA 0.202 4.729 4.527 0.001 0.000 0.328 74 F C 0.666 176.433 175.800 -0.055 0.000 1.407 74 F CA -0.727 57.247 58.000 -0.045 0.000 1.145 74 F CB 0.244 39.215 39.000 -0.049 0.000 1.440 74 F HN 0.142 nan 8.300 nan 0.000 0.580 75 T N 0.918 115.484 114.554 0.020 0.000 2.891 75 T HA 0.315 4.665 4.350 0.001 0.000 0.296 75 T C 1.285 175.991 174.700 0.009 0.000 1.025 75 T CA 1.649 63.747 62.100 -0.003 0.000 1.149 75 T CB 0.539 69.393 68.868 -0.023 0.000 1.007 75 T HN 0.988 nan 8.240 nan 0.000 0.528 76 G N 2.636 111.425 108.800 -0.019 0.000 2.253 76 G HA2 -0.202 3.759 3.960 0.001 0.000 0.251 76 G HA3 -0.202 3.759 3.960 0.001 0.000 0.251 76 G C 0.068 174.934 174.900 -0.058 0.000 0.998 76 G CA -0.178 44.902 45.100 -0.033 0.000 0.621 76 G HN 0.639 nan 8.290 nan 0.000 0.524 77 E N -0.189 119.984 120.200 -0.045 0.000 2.250 77 E HA 0.668 5.019 4.350 0.001 0.000 0.265 77 E C -0.186 176.281 176.600 -0.221 0.000 1.033 77 E CA -0.552 55.791 56.400 -0.095 0.000 0.888 77 E CB 2.174 31.857 29.700 -0.030 0.000 1.151 77 E HN 0.252 nan 8.360 nan 0.000 0.412 78 V N 1.354 121.044 119.914 -0.372 0.000 2.588 78 V HA 0.278 4.399 4.120 0.001 0.000 0.304 78 V C 0.079 176.018 176.094 -0.259 0.000 1.042 78 V CA -0.672 61.342 62.300 -0.477 0.000 0.877 78 V CB 1.840 32.986 31.823 -1.129 0.000 0.996 78 V HN 0.771 nan 8.190 nan 0.000 0.425 79 S N 4.393 119.998 115.700 -0.157 0.000 2.690 79 S HA 0.607 5.077 4.470 0.001 0.000 0.291 79 S C 0.953 175.527 174.600 -0.043 0.000 1.138 79 S CA -0.775 57.368 58.200 -0.094 0.000 1.013 79 S CB 1.350 64.523 63.200 -0.046 0.000 1.053 79 S HN 0.484 nan 8.310 nan 0.000 0.539 80 L N 0.561 121.748 121.223 -0.060 0.000 2.012 80 L HA -0.005 4.336 4.340 0.001 0.000 0.210 80 L C -0.778 176.216 176.870 0.208 0.000 1.073 80 L CA 1.291 56.127 54.840 -0.007 0.000 0.748 80 L CB -1.791 40.161 42.059 -0.178 0.000 0.891 80 L HN 0.510 nan 8.230 nan 0.000 0.431 81 P HA -0.160 nan 4.420 nan 0.000 0.218 81 P C 1.808 179.185 177.300 0.128 0.000 1.148 81 P CA 1.450 64.628 63.100 0.131 0.000 0.822 81 P CB 0.048 31.794 31.700 0.077 0.000 0.784 82 I N -1.603 119.023 120.570 0.092 0.000 2.315 82 I HA -0.195 3.976 4.170 0.001 0.000 0.248 82 I C 2.195 178.396 176.117 0.138 0.000 1.117 82 I CA 1.181 62.523 61.300 0.070 0.000 1.404 82 I CB -0.446 37.539 38.000 -0.026 0.000 1.071 82 I HN -0.092 nan 8.210 nan 0.000 0.419 83 L N 0.438 121.781 121.223 0.199 0.000 2.027 83 L HA -0.210 4.130 4.340 0.001 0.000 0.206 83 L C 2.618 179.667 176.870 0.298 0.000 1.074 83 L CA 1.325 56.354 54.840 0.316 0.000 0.745 83 L CB -0.558 41.777 42.059 0.459 0.000 0.898 83 L HN 0.175 nan 8.230 nan 0.000 0.433 84 K N 0.518 121.076 120.400 0.264 0.000 2.020 84 K HA -0.298 4.023 4.320 0.001 0.000 0.212 84 K C 1.792 178.438 176.600 0.077 0.000 1.050 84 K CA 2.342 58.661 56.287 0.053 0.000 0.929 84 K CB -0.183 32.359 32.500 0.070 0.000 0.714 84 K HN 0.211 nan 8.250 nan 0.000 0.443 85 D N -0.561 119.913 120.400 0.124 0.000 2.158 85 D HA -0.206 4.435 4.640 0.001 0.000 0.197 85 D C 1.463 177.859 176.300 0.160 0.000 0.995 85 D CA 1.004 55.075 54.000 0.118 0.000 0.846 85 D CB -0.098 40.778 40.800 0.125 0.000 0.941 85 D HN 0.256 nan 8.370 nan 0.000 0.456 86 F N -0.244 119.730 119.950 0.040 0.000 2.811 86 F HA 0.232 4.760 4.527 0.001 0.000 0.301 86 F C 1.769 177.593 175.800 0.040 0.000 1.151 86 F CA 0.914 58.942 58.000 0.047 0.000 1.412 86 F CB 0.249 39.291 39.000 0.070 0.000 1.113 86 F HN 0.127 nan 8.300 nan 0.000 0.579 87 G N 0.660 109.499 108.800 0.064 0.000 2.136 87 G HA2 -0.239 3.722 3.960 0.001 0.000 0.242 87 G HA3 -0.239 3.722 3.960 0.001 0.000 0.242 87 G C -0.104 174.821 174.900 0.042 0.000 0.989 87 G CA 0.245 45.339 45.100 -0.009 0.000 0.682 87 G HN 0.209 nan 8.290 nan 0.000 0.522 88 V N 1.125 121.112 119.914 0.121 0.000 2.407 88 V HA 0.493 4.613 4.120 0.001 0.000 0.278 88 V C 1.016 177.079 176.094 -0.052 0.000 1.037 88 V CA 0.167 62.559 62.300 0.153 0.000 0.900 88 V CB 1.665 33.673 31.823 0.309 0.000 0.983 88 V HN 0.414 nan 8.190 nan 0.000 0.459 89 N N 2.680 121.363 118.700 -0.029 0.000 2.118 89 N HA 0.094 4.834 4.740 0.001 0.000 0.226 89 N C -0.678 174.810 175.510 -0.038 0.000 1.305 89 N CA -0.164 52.689 53.050 -0.328 0.000 0.890 89 N CB 0.631 39.019 38.487 -0.165 0.000 1.118 89 N HN 0.608 nan 8.380 nan 0.000 0.511 90 W N 1.276 122.631 121.300 0.092 0.000 2.627 90 W HA 0.636 5.297 4.660 0.001 0.000 0.339 90 W C -0.284 176.404 176.519 0.282 0.000 1.058 90 W CA -0.413 57.043 57.345 0.186 0.000 1.223 90 W CB 1.283 30.793 29.460 0.083 0.000 1.389 90 W HN -0.193 nan 8.180 nan 0.000 0.541 91 I N 2.100 122.917 120.570 0.411 0.000 2.752 91 I HA 0.467 4.638 4.170 0.001 0.000 0.295 91 I C -1.346 174.857 176.117 0.144 0.000 1.219 91 I CA -0.998 60.442 61.300 0.234 0.000 1.030 91 I CB 1.612 39.657 38.000 0.076 0.000 1.259 91 I HN 0.025 nan 8.210 nan 0.000 0.423 92 V N 7.532 127.504 119.914 0.096 0.000 2.439 92 V HA 0.505 4.625 4.120 0.001 0.000 0.282 92 V C -0.146 175.961 176.094 0.021 0.000 1.039 92 V CA -0.294 62.045 62.300 0.065 0.000 0.913 92 V CB 1.324 33.184 31.823 0.061 0.000 0.983 92 V HN 0.478 nan 8.190 nan 0.000 0.460 93 L N 3.012 124.238 121.223 0.006 0.000 2.409 93 L HA 0.726 5.067 4.340 0.001 0.000 0.262 93 L C 0.856 177.713 176.870 -0.020 0.000 0.992 93 L CA -0.342 54.486 54.840 -0.021 0.000 0.817 93 L CB 2.155 44.173 42.059 -0.067 0.000 1.350 93 L HN 0.828 nan 8.230 nan 0.000 0.411 94 G N 0.265 109.054 108.800 -0.018 0.000 2.147 94 G HA2 -0.261 3.700 3.960 0.001 0.000 0.244 94 G HA3 -0.261 3.700 3.960 0.001 0.000 0.244 94 G C 0.281 175.146 174.900 -0.058 0.000 1.005 94 G CA 0.141 45.215 45.100 -0.043 0.000 0.713 94 G HN 0.794 nan 8.290 nan 0.000 0.515 95 H N 1.269 120.288 119.070 -0.085 0.000 2.972 95 H HA 0.202 4.758 4.556 0.001 0.000 0.343 95 H C 2.130 177.358 175.328 -0.167 0.000 1.054 95 H CA 1.185 57.164 56.048 -0.116 0.000 1.412 95 H CB 0.873 30.582 29.762 -0.089 0.000 1.385 95 H HN 0.428 nan 8.280 nan 0.000 0.600 96 S N 3.093 118.430 115.700 -0.606 0.000 2.407 96 S HA -0.224 4.247 4.470 0.001 0.000 0.235 96 S C 1.525 175.924 174.600 -0.335 0.000 1.036 96 S CA 1.703 59.650 58.200 -0.422 0.000 1.013 96 S CB -0.159 62.732 63.200 -0.516 0.000 0.820 96 S HN 0.776 nan 8.310 nan 0.000 0.476 97 E N 0.993 121.118 120.200 -0.125 0.000 2.106 97 E HA -0.029 4.322 4.350 0.001 0.000 0.192 97 E C 2.563 178.880 176.600 -0.470 0.000 0.984 97 E CA 0.888 56.980 56.400 -0.514 0.000 0.806 97 E CB -0.072 29.524 29.700 -0.173 0.000 0.750 97 E HN 0.551 nan 8.360 nan 0.000 0.458 98 R N 0.457 120.921 120.500 -0.060 0.000 2.075 98 R HA 0.041 4.381 4.340 0.001 0.000 0.226 98 R C 2.331 178.612 176.300 -0.032 0.000 1.114 98 R CA 0.581 56.737 56.100 0.093 0.000 0.972 98 R CB -0.178 30.223 30.300 0.168 0.000 0.869 98 R HN 0.080 nan 8.270 nan 0.000 0.437 99 R N 0.726 121.163 120.500 -0.104 0.000 2.080 99 R HA -0.129 4.211 4.340 0.001 0.000 0.236 99 R C 2.357 178.567 176.300 -0.150 0.000 1.137 99 R CA 1.815 57.843 56.100 -0.120 0.000 0.943 99 R CB -0.414 29.798 30.300 -0.148 0.000 0.846 99 R HN 0.197 nan 8.270 nan 0.000 0.431 100 A N 0.103 122.761 122.820 -0.270 0.000 1.872 100 A HA -0.123 4.198 4.320 0.001 0.000 0.214 100 A C 1.638 179.137 177.584 -0.143 0.000 1.187 100 A CA 1.114 52.998 52.037 -0.255 0.000 0.614 100 A CB -0.381 18.375 19.000 -0.406 0.000 0.826 100 A HN 0.298 nan 8.150 nan 0.000 0.442 101 Y N -2.982 117.106 120.300 -0.354 0.000 2.436 101 Y HA 0.166 4.717 4.550 0.001 0.000 0.288 101 Y C 0.793 176.399 175.900 -0.490 0.000 1.112 101 Y CA -0.163 57.573 58.100 -0.607 0.000 1.220 101 Y CB -0.267 37.420 38.460 -1.288 0.000 1.073 101 Y HN 0.398 nan 8.280 nan 0.000 0.552 102 Y N -0.781 119.604 120.300 0.142 0.000 2.706 102 Y HA 0.528 5.079 4.550 0.001 0.000 0.255 102 Y C 1.481 177.406 175.900 0.042 0.000 1.163 102 Y CA -1.035 57.119 58.100 0.090 0.000 1.174 102 Y CB 0.538 39.050 38.460 0.086 0.000 1.200 102 Y HN 0.139 nan 8.280 nan 0.000 0.544 103 G N 0.736 109.608 108.800 0.120 0.000 2.176 103 G HA2 -0.295 3.666 3.960 0.001 0.000 0.252 103 G HA3 -0.295 3.666 3.960 0.001 0.000 0.252 103 G C -0.085 174.839 174.900 0.040 0.000 1.024 103 G CA -0.097 45.043 45.100 0.067 0.000 0.755 103 G HN 0.448 nan 8.290 nan 0.000 0.507 104 E N 1.815 122.032 120.200 0.029 0.000 1.936 104 E HA 0.345 4.696 4.350 0.001 0.000 0.267 104 E C 1.241 177.826 176.600 -0.025 0.000 1.076 104 E CA 0.262 56.664 56.400 0.003 0.000 0.870 104 E CB 0.401 30.107 29.700 0.010 0.000 1.093 104 E HN 0.537 nan 8.360 nan 0.000 0.411 105 T N 0.395 114.935 114.554 -0.023 0.000 2.726 105 T HA 0.057 4.408 4.350 0.001 0.000 0.294 105 T C 1.226 175.902 174.700 -0.041 0.000 1.013 105 T CA -0.676 61.405 62.100 -0.031 0.000 0.996 105 T CB 0.705 69.560 68.868 -0.022 0.000 1.016 105 T HN 0.164 nan 8.240 nan 0.000 0.529 106 N N 0.468 119.142 118.700 -0.044 0.000 2.061 106 N HA -0.139 4.602 4.740 0.001 0.000 0.193 106 N C 1.763 177.246 175.510 -0.044 0.000 1.030 106 N CA 1.718 54.738 53.050 -0.050 0.000 0.856 106 N CB -0.521 37.937 38.487 -0.049 0.000 1.023 106 N HN 0.878 nan 8.380 nan 0.000 0.424 107 E N 0.466 120.645 120.200 -0.034 0.000 2.072 107 E HA -0.024 4.327 4.350 0.001 0.000 0.190 107 E C 2.040 178.616 176.600 -0.040 0.000 0.982 107 E CA 0.513 56.895 56.400 -0.031 0.000 0.803 107 E CB -0.053 29.634 29.700 -0.022 0.000 0.755 107 E HN 0.264 nan 8.360 nan 0.000 0.453 108 I N 0.443 120.990 120.570 -0.038 0.000 2.163 108 I HA -0.293 3.877 4.170 0.001 0.000 0.243 108 I C 2.315 178.399 176.117 -0.056 0.000 1.085 108 I CA 0.865 62.138 61.300 -0.044 0.000 1.347 108 I CB -0.182 37.798 38.000 -0.033 0.000 1.044 108 I HN 0.097 nan 8.210 nan 0.000 0.408 109 V N 1.018 120.898 119.914 -0.056 0.000 2.287 109 V HA -0.330 3.790 4.120 0.001 0.000 0.248 109 V C 2.714 178.759 176.094 -0.081 0.000 1.053 109 V CA 2.083 64.342 62.300 -0.067 0.000 1.027 109 V CB -1.116 30.666 31.823 -0.069 0.000 0.646 109 V HN 0.521 nan 8.190 nan 0.000 0.447 110 A N -0.165 122.611 122.820 -0.073 0.000 1.940 110 A HA -0.266 4.054 4.320 0.001 0.000 0.219 110 A C 1.993 179.527 177.584 -0.083 0.000 1.176 110 A CA 2.122 54.113 52.037 -0.077 0.000 0.631 110 A CB -0.620 18.348 19.000 -0.052 0.000 0.814 110 A HN 0.560 nan 8.150 nan 0.000 0.446 111 D N -0.309 120.047 120.400 -0.073 0.000 2.117 111 D HA -0.097 4.543 4.640 0.001 0.000 0.198 111 D C 1.959 178.199 176.300 -0.099 0.000 0.982 111 D CA 1.293 55.247 54.000 -0.077 0.000 0.828 111 D CB -0.271 40.489 40.800 -0.067 0.000 0.967 111 D HN 0.477 nan 8.370 nan 0.000 0.464 112 K N 0.441 120.777 120.400 -0.107 0.000 2.032 112 K HA -0.091 4.229 4.320 0.001 0.000 0.209 112 K C 2.215 178.723 176.600 -0.153 0.000 1.048 112 K CA 0.708 56.916 56.287 -0.131 0.000 0.927 112 K CB -0.230 32.200 32.500 -0.117 0.000 0.712 112 K HN -0.025 nan 8.250 nan 0.000 0.441 113 V N 1.441 121.268 119.914 -0.144 0.000 2.287 113 V HA -0.307 3.814 4.120 0.001 0.000 0.248 113 V C 2.376 178.368 176.094 -0.170 0.000 1.053 113 V CA 2.166 64.366 62.300 -0.167 0.000 1.027 113 V CB -0.750 30.967 31.823 -0.176 0.000 0.646 113 V HN 0.402 nan 8.190 nan 0.000 0.447 114 A N -0.223 122.510 122.820 -0.145 0.000 1.902 114 A HA -0.087 4.234 4.320 0.001 0.000 0.217 114 A C 2.405 179.925 177.584 -0.106 0.000 1.181 114 A CA 2.053 54.016 52.037 -0.125 0.000 0.623 114 A CB -0.757 18.186 19.000 -0.094 0.000 0.818 114 A HN 0.586 nan 8.150 nan 0.000 0.443 115 A N -0.268 122.485 122.820 -0.112 0.000 1.930 115 A HA 0.216 4.537 4.320 0.001 0.000 0.217 115 A C 2.462 179.973 177.584 -0.122 0.000 1.175 115 A CA 1.903 53.878 52.037 -0.104 0.000 0.627 115 A CB -0.869 18.061 19.000 -0.116 0.000 0.815 115 A HN 0.980 nan 8.150 nan 0.000 0.443 116 A N -0.498 122.206 122.820 -0.193 0.000 1.898 116 A HA 0.039 4.360 4.320 0.001 0.000 0.216 116 A C 2.210 179.768 177.584 -0.045 0.000 1.181 116 A CA 1.675 53.550 52.037 -0.270 0.000 0.620 116 A CB -0.894 17.860 19.000 -0.411 0.000 0.819 116 A HN 0.363 nan 8.150 nan 0.000 0.442 117 V N 0.041 119.908 119.914 -0.077 0.000 2.295 117 V HA -0.260 3.860 4.120 0.001 0.000 0.246 117 V C 3.059 179.146 176.094 -0.012 0.000 1.049 117 V CA 1.944 64.213 62.300 -0.053 0.000 1.024 117 V CB -1.318 30.433 31.823 -0.119 0.000 0.648 117 V HN 0.603 nan 8.190 nan 0.000 0.447 118 A N -0.626 122.181 122.820 -0.021 0.000 1.978 118 A HA -0.240 4.081 4.320 0.001 0.000 0.220 118 A C 2.473 180.079 177.584 0.035 0.000 1.170 118 A CA 2.221 54.257 52.037 -0.002 0.000 0.636 118 A CB -0.645 18.347 19.000 -0.013 0.000 0.810 118 A HN 0.508 nan 8.150 nan 0.000 0.448 119 S N -1.938 113.810 115.700 0.081 0.000 2.562 119 S HA 0.308 4.779 4.470 0.001 0.000 0.221 119 S C 1.299 176.011 174.600 0.185 0.000 0.975 119 S CA 1.342 59.640 58.200 0.163 0.000 0.918 119 S CB -0.346 62.998 63.200 0.239 0.000 0.772 119 S HN 1.839 nan 8.310 nan 0.000 0.531 120 G N 0.015 108.898 108.800 0.138 0.000 2.159 120 G HA2 -0.193 3.768 3.960 0.001 0.000 0.227 120 G HA3 -0.193 3.768 3.960 0.001 0.000 0.227 120 G C -0.081 174.805 174.900 -0.023 0.000 0.986 120 G CA -0.151 44.965 45.100 0.027 0.000 0.651 120 G HN 0.410 nan 8.290 nan 0.000 0.523 121 F N 1.170 121.047 119.950 -0.122 0.000 2.410 121 F HA 0.658 5.186 4.527 0.001 0.000 0.334 121 F C 1.283 176.889 175.800 -0.323 0.000 1.134 121 F CA -0.597 57.292 58.000 -0.184 0.000 1.227 121 F CB 0.614 39.535 39.000 -0.132 0.000 1.194 121 F HN -0.080 nan 8.300 nan 0.000 0.571 122 M N 2.763 122.107 119.600 -0.428 0.000 2.200 122 M HA 0.252 4.733 4.480 0.001 0.000 0.355 122 M C -0.735 175.289 176.300 -0.459 0.000 1.283 122 M CA -0.240 54.594 55.300 -0.775 0.000 1.124 122 M CB 0.785 32.166 32.600 -2.032 0.000 1.625 122 M HN 0.159 nan 8.290 nan 0.000 0.463 123 V N 5.632 125.367 119.914 -0.297 0.000 2.444 123 V HA 0.427 4.547 4.120 0.001 0.000 0.294 123 V C 0.043 176.106 176.094 -0.052 0.000 1.022 123 V CA -0.637 61.589 62.300 -0.122 0.000 0.850 123 V CB 1.780 33.520 31.823 -0.139 0.000 0.992 123 V HN 0.673 nan 8.190 nan 0.000 0.426 124 I N 4.729 125.338 120.570 0.063 0.000 2.269 124 I HA 0.475 4.645 4.170 0.001 0.000 0.293 124 I C 0.757 176.891 176.117 0.028 0.000 1.106 124 I CA 0.039 61.394 61.300 0.091 0.000 1.248 124 I CB 0.888 38.990 38.000 0.170 0.000 1.444 124 I HN 0.679 nan 8.210 nan 0.000 0.497 125 A N 6.345 129.158 122.820 -0.012 0.000 2.289 125 A HA 0.510 4.831 4.320 0.001 0.000 0.298 125 A C -0.297 177.264 177.584 -0.038 0.000 1.208 125 A CA -0.365 51.645 52.037 -0.046 0.000 0.845 125 A CB 0.324 19.268 19.000 -0.093 0.000 1.125 125 A HN 0.762 nan 8.150 nan 0.000 0.517 126 C N 3.458 122.721 119.300 -0.061 0.000 2.350 126 C HA 0.739 5.199 4.460 0.001 0.000 0.348 126 C C 0.384 175.303 174.990 -0.119 0.000 1.260 126 C CA -0.438 58.520 59.018 -0.102 0.000 1.966 126 C CB -0.649 26.992 27.740 -0.166 0.000 2.380 126 C HN 0.761 nan 8.230 nan 0.000 0.535 127 I N 0.621 121.125 120.570 -0.110 0.000 2.969 127 I HA 1.021 5.191 4.170 0.001 0.000 0.307 127 I C -0.225 175.826 176.117 -0.109 0.000 1.149 127 I CA -0.461 60.784 61.300 -0.092 0.000 1.008 127 I CB 2.337 40.309 38.000 -0.046 0.000 1.232 127 I HN 0.808 nan 8.210 nan 0.000 0.435 128 G N 2.700 111.439 108.800 -0.102 0.000 2.376 128 G HA2 0.349 4.310 3.960 0.001 0.000 0.302 128 G HA3 0.349 4.310 3.960 0.001 0.000 0.302 128 G C -1.889 172.938 174.900 -0.122 0.000 1.586 128 G CA -0.619 44.387 45.100 -0.157 0.000 0.907 128 G HN 0.996 nan 8.290 nan 0.000 0.655 129 E N -0.107 120.055 120.200 -0.064 0.000 2.232 129 E HA 0.709 5.060 4.350 0.001 0.000 0.265 129 E C 0.425 176.977 176.600 -0.080 0.000 1.001 129 E CA -0.209 56.167 56.400 -0.040 0.000 0.870 129 E CB 1.297 31.021 29.700 0.039 0.000 1.175 129 E HN 0.819 nan 8.360 nan 0.000 0.407 130 T N -0.801 113.721 114.554 -0.053 0.000 2.816 130 T HA 0.146 4.497 4.350 0.001 0.000 0.282 130 T C 1.352 176.068 174.700 0.028 0.000 0.993 130 T CA -0.508 61.568 62.100 -0.040 0.000 0.994 130 T CB 0.708 69.559 68.868 -0.029 0.000 1.025 130 T HN 0.444 nan 8.240 nan 0.000 0.529 131 L N 0.819 122.086 121.223 0.073 0.000 2.051 131 L HA -0.136 4.205 4.340 0.001 0.000 0.214 131 L C 2.409 179.326 176.870 0.078 0.000 1.076 131 L CA 1.987 56.898 54.840 0.117 0.000 0.758 131 L CB -1.065 41.089 42.059 0.158 0.000 0.890 131 L HN 0.743 nan 8.230 nan 0.000 0.433 132 Q N -0.749 119.084 119.800 0.054 0.000 2.331 132 Q HA -0.041 4.300 4.340 0.001 0.000 0.203 132 Q C 2.101 178.121 176.000 0.034 0.000 0.944 132 Q CA 1.001 56.829 55.803 0.042 0.000 0.892 132 Q CB -0.033 28.724 28.738 0.033 0.000 0.983 132 Q HN 0.591 nan 8.270 nan 0.000 0.482 133 E N 0.328 120.546 120.200 0.030 0.000 2.047 133 E HA -0.172 4.179 4.350 0.001 0.000 0.191 133 E C 1.933 178.557 176.600 0.040 0.000 0.987 133 E CA 0.876 57.291 56.400 0.026 0.000 0.799 133 E CB 0.007 29.715 29.700 0.013 0.000 0.752 133 E HN 0.196 nan 8.360 nan 0.000 0.449 134 R N 1.117 121.652 120.500 0.058 0.000 2.075 134 R HA -0.151 4.190 4.340 0.001 0.000 0.232 134 R C 1.877 178.214 176.300 0.061 0.000 1.126 134 R CA 1.548 57.692 56.100 0.073 0.000 0.963 134 R CB 0.006 30.370 30.300 0.106 0.000 0.858 134 R HN 0.149 nan 8.270 nan 0.000 0.435 135 E N 0.240 120.474 120.200 0.058 0.000 2.204 135 E HA -0.132 4.219 4.350 0.001 0.000 0.195 135 E C 1.589 178.211 176.600 0.037 0.000 0.990 135 E CA 1.527 57.956 56.400 0.048 0.000 0.821 135 E CB 0.044 29.772 29.700 0.047 0.000 0.750 135 E HN 0.478 nan 8.360 nan 0.000 0.477 136 S N -0.719 115.001 115.700 0.033 0.000 2.575 136 S HA 0.248 4.719 4.470 0.001 0.000 0.215 136 S C 1.434 176.049 174.600 0.024 0.000 0.966 136 S CA 0.193 58.408 58.200 0.026 0.000 0.911 136 S CB 0.633 63.846 63.200 0.021 0.000 0.780 136 S HN 0.340 nan 8.310 nan 0.000 0.514 137 G N 2.050 110.868 108.800 0.030 0.000 2.137 137 G HA2 -0.249 3.712 3.960 0.001 0.000 0.237 137 G HA3 -0.249 3.712 3.960 0.001 0.000 0.237 137 G C 0.627 175.541 174.900 0.024 0.000 1.002 137 G CA 0.122 45.239 45.100 0.028 0.000 0.702 137 G HN 0.516 nan 8.290 nan 0.000 0.515 138 R N -0.238 120.278 120.500 0.025 0.000 2.359 138 R HA 0.125 4.466 4.340 0.001 0.000 0.231 138 R C 2.193 178.504 176.300 0.018 0.000 0.913 138 R CA 0.699 56.809 56.100 0.017 0.000 1.075 138 R CB -0.118 30.190 30.300 0.012 0.000 1.087 138 R HN 0.383 nan 8.270 nan 0.000 0.515 139 T N 1.503 116.077 114.554 0.033 0.000 2.653 139 T HA -0.255 4.096 4.350 0.001 0.000 0.268 139 T C 2.029 176.734 174.700 0.008 0.000 1.035 139 T CA 1.926 64.052 62.100 0.044 0.000 1.154 139 T CB -0.114 68.796 68.868 0.070 0.000 0.862 139 T HN 0.383 nan 8.240 nan 0.000 0.441 140 A N 0.958 123.775 122.820 -0.006 0.000 1.841 140 A HA -0.037 4.284 4.320 0.001 0.000 0.214 140 A C 2.649 180.209 177.584 -0.040 0.000 1.195 140 A CA 1.574 53.595 52.037 -0.026 0.000 0.611 140 A CB -1.120 17.875 19.000 -0.008 0.000 0.835 140 A HN 0.337 nan 8.150 nan 0.000 0.443 141 V N -0.306 119.595 119.914 -0.023 0.000 2.282 141 V HA -0.264 3.857 4.120 0.001 0.000 0.249 141 V C 2.573 178.637 176.094 -0.050 0.000 1.057 141 V CA 2.143 64.426 62.300 -0.028 0.000 1.032 141 V CB -0.924 30.893 31.823 -0.011 0.000 0.645 141 V HN 0.368 nan 8.190 nan 0.000 0.447 142 V N 0.321 120.211 119.914 -0.039 0.000 2.244 142 V HA -0.200 3.920 4.120 0.001 0.000 0.244 142 V C 2.587 178.638 176.094 -0.072 0.000 1.042 142 V CA 2.226 64.499 62.300 -0.046 0.000 1.006 142 V CB -0.479 31.329 31.823 -0.025 0.000 0.641 142 V HN 0.542 nan 8.190 nan 0.000 0.446 143 V N -0.958 118.918 119.914 -0.063 0.000 2.427 143 V HA -0.177 3.944 4.120 0.001 0.000 0.248 143 V C 2.119 178.088 176.094 -0.209 0.000 1.051 143 V CA 1.934 64.181 62.300 -0.087 0.000 1.048 143 V CB -0.661 31.156 31.823 -0.010 0.000 0.666 143 V HN 0.472 nan 8.190 nan 0.000 0.456 144 L N 0.361 121.428 121.223 -0.260 0.000 2.156 144 L HA -0.073 4.268 4.340 0.001 0.000 0.208 144 L C 2.774 179.369 176.870 -0.459 0.000 1.095 144 L CA 1.854 56.393 54.840 -0.501 0.000 0.770 144 L CB -1.053 40.757 42.059 -0.416 0.000 0.914 144 L HN 0.365 nan 8.230 nan 0.000 0.439 145 T N -0.794 113.619 114.554 -0.234 0.000 2.777 145 T HA -0.194 4.156 4.350 0.001 0.000 0.266 145 T C 1.902 176.508 174.700 -0.157 0.000 1.040 145 T CA 1.179 63.188 62.100 -0.153 0.000 1.141 145 T CB -0.123 68.696 68.868 -0.082 0.000 0.868 145 T HN 0.369 nan 8.240 nan 0.000 0.444 146 Q N 0.238 119.943 119.800 -0.158 0.000 2.061 146 Q HA -0.013 4.328 4.340 0.001 0.000 0.204 146 Q C 2.341 178.243 176.000 -0.163 0.000 0.984 146 Q CA 1.277 56.998 55.803 -0.136 0.000 0.846 146 Q CB -0.292 28.375 28.738 -0.117 0.000 0.902 146 Q HN 0.472 nan 8.270 nan 0.000 0.421 147 I N 0.141 120.550 120.570 -0.269 0.000 2.439 147 I HA -0.194 3.977 4.170 0.001 0.000 0.251 147 I C 2.054 178.012 176.117 -0.265 0.000 1.139 147 I CA 0.638 61.773 61.300 -0.275 0.000 1.438 147 I CB -0.072 37.714 38.000 -0.358 0.000 1.085 147 I HN 0.155 nan 8.210 nan 0.000 0.427 148 A N 0.700 123.282 122.820 -0.395 0.000 1.933 148 A HA -0.162 4.159 4.320 0.001 0.000 0.218 148 A C 2.462 180.094 177.584 0.079 0.000 1.175 148 A CA 1.636 53.651 52.037 -0.037 0.000 0.628 148 A CB -0.837 18.184 19.000 0.035 0.000 0.814 148 A HN 0.524 nan 8.150 nan 0.000 0.444 149 A N 0.042 122.859 122.820 -0.005 0.000 1.902 149 A HA -0.097 4.224 4.320 0.001 0.000 0.217 149 A C 2.118 179.709 177.584 0.013 0.000 1.181 149 A CA 1.534 53.574 52.037 0.006 0.000 0.623 149 A CB -0.612 18.372 19.000 -0.028 0.000 0.818 149 A HN 0.496 nan 8.150 nan 0.000 0.443 150 I N -0.240 120.327 120.570 -0.006 0.000 2.127 150 I HA -0.316 3.855 4.170 0.001 0.000 0.241 150 I C 3.001 179.142 176.117 0.039 0.000 1.075 150 I CA 1.247 62.530 61.300 -0.028 0.000 1.334 150 I CB -0.362 37.591 38.000 -0.078 0.000 1.040 150 I HN 0.363 nan 8.210 nan 0.000 0.405 151 A N 0.410 123.372 122.820 0.237 0.000 1.902 151 A HA -0.274 4.047 4.320 0.001 0.000 0.217 151 A C 2.342 180.097 177.584 0.285 0.000 1.181 151 A CA 1.899 54.217 52.037 0.469 0.000 0.623 151 A CB -0.604 18.872 19.000 0.793 0.000 0.818 151 A HN 0.352 nan 8.150 nan 0.000 0.443 152 K N -0.551 119.971 120.400 0.203 0.000 2.144 152 K HA -0.224 4.097 4.320 0.001 0.000 0.209 152 K C 1.167 177.814 176.600 0.078 0.000 1.047 152 K CA 2.017 58.380 56.287 0.126 0.000 0.927 152 K CB -0.083 32.472 32.500 0.090 0.000 0.716 152 K HN 0.303 nan 8.250 nan 0.000 0.454 153 K N -0.122 120.305 120.400 0.045 0.000 2.372 153 K HA 0.258 4.579 4.320 0.001 0.000 0.200 153 K C -0.502 176.088 176.600 -0.016 0.000 1.022 153 K CA -0.043 56.247 56.287 0.004 0.000 1.125 153 K CB 0.540 33.025 32.500 -0.026 0.000 0.855 153 K HN 0.048 nan 8.250 nan 0.000 0.524 154 L N 1.199 122.429 121.223 0.013 0.000 2.334 154 L HA 0.396 4.737 4.340 0.001 0.000 0.273 154 L C 0.040 176.966 176.870 0.093 0.000 1.013 154 L CA -1.163 53.667 54.840 -0.016 0.000 0.816 154 L CB 1.426 43.376 42.059 -0.182 0.000 1.278 154 L HN -0.066 nan 8.230 nan 0.000 0.431 155 K N 1.621 122.061 120.400 0.068 0.000 2.154 155 K HA 0.125 4.445 4.320 0.001 0.000 0.264 155 K C 0.624 177.360 176.600 0.227 0.000 1.008 155 K CA -0.382 55.972 56.287 0.112 0.000 0.937 155 K CB 1.479 34.018 32.500 0.064 0.000 1.002 155 K HN 0.476 nan 8.250 nan 0.000 0.469 156 K N 1.567 122.099 120.400 0.221 0.000 2.074 156 K HA -0.211 4.110 4.320 0.001 0.000 0.209 156 K C 1.643 178.407 176.600 0.273 0.000 1.048 156 K CA 1.840 58.283 56.287 0.261 0.000 0.926 156 K CB -0.113 32.442 32.500 0.093 0.000 0.713 156 K HN 0.634 nan 8.250 nan 0.000 0.444 157 A N 1.173 124.087 122.820 0.156 0.000 2.125 157 A HA -0.152 4.168 4.320 0.001 0.000 0.219 157 A C 1.401 179.053 177.584 0.112 0.000 1.156 157 A CA 1.753 53.859 52.037 0.115 0.000 0.671 157 A CB -0.326 18.713 19.000 0.065 0.000 0.794 157 A HN 0.391 nan 8.150 nan 0.000 0.459 158 D N -1.320 119.141 120.400 0.102 0.000 2.264 158 D HA -0.121 4.520 4.640 0.001 0.000 0.208 158 D C 1.315 177.592 176.300 -0.038 0.000 0.966 158 D CA 0.663 54.652 54.000 -0.018 0.000 0.864 158 D CB -0.298 40.429 40.800 -0.120 0.000 0.933 158 D HN 0.745 nan 8.370 nan 0.000 0.499 159 W N 1.671 122.969 121.300 -0.003 0.000 2.465 159 W HA 0.017 4.678 4.660 0.001 0.000 0.268 159 W C 2.416 178.931 176.519 -0.008 0.000 1.242 159 W CA 0.837 58.183 57.345 0.002 0.000 1.248 159 W CB -0.317 29.151 29.460 0.014 0.000 1.118 159 W HN -0.080 nan 8.180 nan 0.000 0.587 160 A N 0.190 123.116 122.820 0.176 0.000 2.084 160 A HA -0.190 4.131 4.320 0.001 0.000 0.221 160 A C 1.801 179.393 177.584 0.013 0.000 1.161 160 A CA 1.435 53.525 52.037 0.087 0.000 0.653 160 A CB -0.334 18.701 19.000 0.059 0.000 0.802 160 A HN 0.066 nan 8.150 nan 0.000 0.457 161 K N -0.586 119.791 120.400 -0.038 0.000 2.397 161 K HA 0.330 4.651 4.320 0.001 0.000 0.202 161 K C -0.502 175.998 176.600 -0.167 0.000 1.022 161 K CA 0.088 56.299 56.287 -0.127 0.000 1.141 161 K CB 0.480 32.903 32.500 -0.128 0.000 0.857 161 K HN 0.273 nan 8.250 nan 0.000 0.514 162 V N 1.227 121.079 119.914 -0.103 0.000 2.628 162 V HA 0.418 4.538 4.120 0.001 0.000 0.306 162 V C -0.256 175.842 176.094 0.007 0.000 1.045 162 V CA -0.951 61.277 62.300 -0.121 0.000 0.905 162 V CB 2.428 34.078 31.823 -0.287 0.000 0.997 162 V HN -0.218 nan 8.190 nan 0.000 0.436 163 V N 4.970 124.892 119.914 0.013 0.000 2.709 163 V HA 0.522 4.642 4.120 0.001 0.000 0.308 163 V C -0.680 175.463 176.094 0.082 0.000 1.062 163 V CA -0.593 61.764 62.300 0.095 0.000 0.901 163 V CB 2.152 34.066 31.823 0.153 0.000 1.003 163 V HN 0.580 nan 8.190 nan 0.000 0.425 164 I N 3.545 124.179 120.570 0.107 0.000 2.336 164 I HA 0.617 4.787 4.170 0.001 0.000 0.292 164 I C 0.468 176.620 176.117 0.058 0.000 0.991 164 I CA -0.310 61.035 61.300 0.076 0.000 1.227 164 I CB 1.557 39.616 38.000 0.097 0.000 1.366 164 I HN 0.733 nan 8.210 nan 0.000 0.466 165 A N 7.068 129.910 122.820 0.037 0.000 2.260 165 A HA 0.391 4.712 4.320 0.001 0.000 0.314 165 A C -1.039 176.548 177.584 0.005 0.000 1.257 165 A CA -0.457 51.599 52.037 0.031 0.000 0.871 165 A CB 0.331 19.342 19.000 0.018 0.000 1.166 165 A HN 0.563 nan 8.150 nan 0.000 0.522 166 Y N 2.223 122.454 120.300 -0.115 0.000 2.383 166 Y HA 0.412 4.962 4.550 0.001 0.000 0.344 166 Y C 0.242 176.060 175.900 -0.137 0.000 0.986 166 Y CA -0.274 57.750 58.100 -0.126 0.000 1.175 166 Y CB 0.765 39.134 38.460 -0.152 0.000 1.152 166 Y HN 0.672 nan 8.280 nan 0.000 0.511 167 E N 9.637 129.380 120.200 -0.761 0.000 3.108 167 E HA 0.250 4.601 4.350 0.001 0.000 0.228 167 E C -2.907 173.209 176.600 -0.806 0.000 1.176 167 E CA -2.235 53.737 56.400 -0.714 0.000 0.881 167 E CB 0.908 30.290 29.700 -0.529 0.000 1.354 167 E HN 0.440 nan 8.360 nan 0.000 0.400 168 P HA -0.004 nan 4.420 nan 0.000 0.265 168 P C 1.190 178.117 177.300 -0.623 0.000 1.222 168 P CA -0.012 62.734 63.100 -0.590 0.000 0.767 168 P CB 1.249 32.775 31.700 -0.289 0.000 0.801 169 V N 1.873 121.462 119.914 -0.542 0.000 2.688 169 V HA -0.117 4.004 4.120 0.001 0.000 0.256 169 V C 0.655 176.344 176.094 -0.675 0.000 1.084 169 V CA 1.392 63.289 62.300 -0.671 0.000 1.103 169 V CB -1.478 30.112 31.823 -0.388 0.000 0.688 169 V HN 0.663 nan 8.190 nan 0.000 0.480 179 T N -0.486 114.098 114.554 0.050 0.000 2.868 179 T HA 0.410 4.761 4.350 0.001 0.000 0.292 179 T C -1.986 172.688 174.700 -0.043 0.000 1.028 179 T CA -1.266 60.837 62.100 0.005 0.000 1.059 179 T CB 0.746 69.618 68.868 0.006 0.000 0.991 179 T HN 0.483 nan 8.240 nan 0.000 0.531 180 P HA -0.182 nan 4.420 nan 0.000 0.216 180 P C 1.722 178.962 177.300 -0.100 0.000 1.154 180 P CA 1.236 64.272 63.100 -0.107 0.000 0.865 180 P CB 0.032 31.689 31.700 -0.071 0.000 0.789 181 Q N -0.357 119.409 119.800 -0.056 0.000 2.050 181 Q HA -0.233 4.108 4.340 0.001 0.000 0.202 181 Q C 2.282 178.266 176.000 -0.027 0.000 0.980 181 Q CA 1.557 57.335 55.803 -0.042 0.000 0.840 181 Q CB -0.340 28.384 28.738 -0.023 0.000 0.898 181 Q HN 0.307 nan 8.270 nan 0.000 0.424 182 Q N -0.202 119.598 119.800 -0.000 0.000 2.096 182 Q HA -0.190 4.151 4.340 0.001 0.000 0.204 182 Q C 2.112 178.148 176.000 0.059 0.000 0.982 182 Q CA 1.441 57.269 55.803 0.042 0.000 0.850 182 Q CB -0.253 28.535 28.738 0.083 0.000 0.901 182 Q HN 0.480 nan 8.270 nan 0.000 0.422 183 A N 0.981 123.808 122.820 0.011 0.000 1.883 183 A HA -0.296 4.025 4.320 0.001 0.000 0.217 183 A C 2.091 179.632 177.584 -0.072 0.000 1.186 183 A CA 1.814 53.845 52.037 -0.009 0.000 0.624 183 A CB -0.653 18.094 19.000 -0.422 0.000 0.822 183 A HN 0.305 nan 8.150 nan 0.000 0.444 184 Q N 0.239 119.958 119.800 -0.135 0.000 2.061 184 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 184 Q C 1.805 177.787 176.000 -0.030 0.000 0.984 184 Q CA 2.500 58.236 55.803 -0.111 0.000 0.846 184 Q CB -0.526 28.149 28.738 -0.104 0.000 0.902 184 Q HN 0.745 nan 8.270 nan 0.000 0.421 185 E N -0.495 119.692 120.200 -0.022 0.000 2.085 185 E HA -0.224 4.127 4.350 0.001 0.000 0.194 185 E C 1.872 178.448 176.600 -0.042 0.000 0.994 185 E CA 1.144 57.533 56.400 -0.018 0.000 0.801 185 E CB -0.293 29.402 29.700 -0.008 0.000 0.743 185 E HN 0.525 nan 8.360 nan 0.000 0.453 186 A N 0.857 123.630 122.820 -0.078 0.000 1.902 186 A HA -0.206 4.115 4.320 0.001 0.000 0.217 186 A C 1.847 179.288 177.584 -0.239 0.000 1.181 186 A CA 1.395 53.261 52.037 -0.284 0.000 0.623 186 A CB -0.738 17.865 19.000 -0.662 0.000 0.818 186 A HN 0.323 nan 8.150 nan 0.000 0.443 187 H N -0.902 118.033 119.070 -0.224 0.000 2.357 187 H HA -0.028 4.529 4.556 0.001 0.000 0.301 187 H C 2.562 177.843 175.328 -0.078 0.000 1.082 187 H CA 1.020 56.998 56.048 -0.117 0.000 1.342 187 H CB 0.003 29.739 29.762 -0.043 0.000 1.389 187 H HN 0.564 nan 8.280 nan 0.000 0.511 188 A N 1.254 124.107 122.820 0.055 0.000 1.898 188 A HA -0.136 4.184 4.320 0.001 0.000 0.216 188 A C 2.426 180.012 177.584 0.005 0.000 1.181 188 A CA 1.112 53.159 52.037 0.017 0.000 0.620 188 A CB -0.695 18.305 19.000 0.000 0.000 0.819 188 A HN 0.316 nan 8.150 nan 0.000 0.442 189 L N -0.070 121.143 121.223 -0.017 0.000 2.046 189 L HA -0.137 4.204 4.340 0.001 0.000 0.208 189 L C 2.216 179.097 176.870 0.019 0.000 1.077 189 L CA 1.883 56.718 54.840 -0.009 0.000 0.747 189 L CB -0.336 41.696 42.059 -0.045 0.000 0.896 189 L HN 0.430 nan 8.230 nan 0.000 0.432 190 I N -0.776 119.775 120.570 -0.033 0.000 2.179 190 I HA -0.276 3.895 4.170 0.001 0.000 0.242 190 I C 2.762 178.930 176.117 0.085 0.000 1.088 190 I CA 1.450 62.748 61.300 -0.003 0.000 1.357 190 I CB -0.409 37.533 38.000 -0.096 0.000 1.051 190 I HN 0.249 nan 8.210 nan 0.000 0.409 191 R N 0.346 120.871 120.500 0.041 0.000 2.081 191 R HA -0.185 4.156 4.340 0.001 0.000 0.235 191 R C 2.565 178.881 176.300 0.026 0.000 1.131 191 R CA 1.745 57.865 56.100 0.032 0.000 0.960 191 R CB -0.225 30.085 30.300 0.017 0.000 0.856 191 R HN 0.239 nan 8.270 nan 0.000 0.436 192 S N -0.398 115.324 115.700 0.037 0.000 2.370 192 S HA -0.207 4.263 4.470 0.001 0.000 0.226 192 S C 1.546 176.165 174.600 0.033 0.000 1.033 192 S CA 1.425 59.637 58.200 0.020 0.000 1.011 192 S CB -0.370 62.846 63.200 0.027 0.000 0.852 192 S HN 0.614 nan 8.310 nan 0.000 0.457 193 W N 1.559 122.813 121.300 -0.076 0.000 2.358 193 W HA -0.104 4.557 4.660 0.001 0.000 0.303 193 W C 1.960 178.407 176.519 -0.121 0.000 1.208 193 W CA 1.505 58.803 57.345 -0.079 0.000 1.274 193 W CB -0.453 28.973 29.460 -0.058 0.000 1.138 193 W HN 0.107 nan 8.180 nan 0.000 0.515 194 V N -0.110 119.875 119.914 0.120 0.000 2.358 194 V HA -0.314 3.806 4.120 0.001 0.000 0.246 194 V C 2.448 178.341 176.094 -0.335 0.000 1.047 194 V CA 2.103 64.303 62.300 -0.168 0.000 1.035 194 V CB -1.379 30.359 31.823 -0.142 0.000 0.658 194 V HN 0.314 nan 8.190 nan 0.000 0.452 195 S N -0.550 115.023 115.700 -0.212 0.000 2.359 195 S HA -0.253 4.218 4.470 0.001 0.000 0.224 195 S C 2.328 176.779 174.600 -0.248 0.000 1.035 195 S CA 2.343 60.424 58.200 -0.199 0.000 1.018 195 S CB -0.374 62.751 63.200 -0.125 0.000 0.876 195 S HN 0.587 nan 8.310 nan 0.000 0.448 196 S N 0.279 115.807 115.700 -0.285 0.000 2.357 196 S HA 0.017 4.488 4.470 0.001 0.000 0.221 196 S C 1.898 176.248 174.600 -0.417 0.000 1.031 196 S CA 0.890 58.907 58.200 -0.305 0.000 0.982 196 S CB -0.280 62.751 63.200 -0.282 0.000 0.853 196 S HN 0.489 nan 8.310 nan 0.000 0.458 197 K N 0.456 120.446 120.400 -0.684 0.000 2.211 197 K HA 0.191 4.512 4.320 0.001 0.000 0.201 197 K C 1.756 178.038 176.600 -0.530 0.000 1.052 197 K CA 0.541 56.385 56.287 -0.738 0.000 0.973 197 K CB -0.085 31.584 32.500 -1.385 0.000 0.766 197 K HN 0.418 nan 8.250 nan 0.000 0.466 198 I N -0.700 119.544 120.570 -0.542 0.000 3.194 198 I HA 0.196 4.367 4.170 0.001 0.000 0.271 198 I C 0.995 176.914 176.117 -0.329 0.000 1.150 198 I CA 0.497 61.530 61.300 -0.445 0.000 1.440 198 I CB -0.502 37.067 38.000 -0.719 0.000 1.276 198 I HN 0.092 nan 8.210 nan 0.000 0.457 199 G N -0.106 108.503 108.800 -0.319 0.000 2.352 199 G HA2 0.365 4.326 3.960 0.001 0.000 0.303 199 G HA3 0.365 4.326 3.960 0.001 0.000 0.303 199 G C 0.306 175.092 174.900 -0.190 0.000 1.593 199 G CA -0.144 44.826 45.100 -0.216 0.000 0.963 199 G HN 0.192 nan 8.290 nan 0.000 0.685 200 A N 0.672 123.410 122.820 -0.137 0.000 1.883 200 A HA 0.013 4.334 4.320 0.001 0.000 0.217 200 A C 2.057 179.589 177.584 -0.087 0.000 1.186 200 A CA 2.770 54.744 52.037 -0.105 0.000 0.624 200 A CB -0.840 18.112 19.000 -0.080 0.000 0.822 200 A HN 1.087 nan 8.150 nan 0.000 0.444 201 D N -0.016 120.337 120.400 -0.077 0.000 2.103 201 D HA -0.166 4.475 4.640 0.001 0.000 0.190 201 D C 1.599 177.865 176.300 -0.056 0.000 0.997 201 D CA 1.571 55.538 54.000 -0.054 0.000 0.833 201 D CB -0.910 39.863 40.800 -0.046 0.000 0.961 201 D HN 0.167 nan 8.370 nan 0.000 0.447 202 V N 1.047 120.905 119.914 -0.093 0.000 2.252 202 V HA -0.312 3.809 4.120 0.001 0.000 0.249 202 V C 2.700 178.728 176.094 -0.111 0.000 1.056 202 V CA 2.233 64.466 62.300 -0.113 0.000 1.022 202 V CB -1.133 30.522 31.823 -0.279 0.000 0.641 202 V HN 0.451 nan 8.190 nan 0.000 0.445 203 A N 0.365 123.094 122.820 -0.152 0.000 1.908 203 A HA -0.154 4.167 4.320 0.001 0.000 0.218 203 A C 2.431 179.989 177.584 -0.043 0.000 1.181 203 A CA 2.140 54.114 52.037 -0.105 0.000 0.627 203 A CB -1.339 17.591 19.000 -0.117 0.000 0.818 203 A HN 0.575 nan 8.150 nan 0.000 0.445 204 G N -0.971 107.806 108.800 -0.040 0.000 2.422 204 G HA2 -0.171 3.790 3.960 0.001 0.000 0.218 204 G HA3 -0.171 3.790 3.960 0.001 0.000 0.218 204 G C 1.370 176.274 174.900 0.007 0.000 1.146 204 G CA 1.057 46.147 45.100 -0.016 0.000 0.769 204 G HN 0.479 nan 8.290 nan 0.000 0.547 205 E N -0.637 119.572 120.200 0.015 0.000 2.400 205 E HA 0.122 4.473 4.350 0.001 0.000 0.195 205 E C 0.741 177.383 176.600 0.070 0.000 1.012 205 E CA -0.460 55.965 56.400 0.042 0.000 0.875 205 E CB -0.007 29.720 29.700 0.044 0.000 0.859 205 E HN 0.339 nan 8.360 nan 0.000 0.498 206 L N 2.179 123.447 121.223 0.074 0.000 2.455 206 L HA 0.086 4.427 4.340 0.001 0.000 0.272 206 L C -0.209 176.727 176.870 0.109 0.000 1.174 206 L CA 0.038 54.950 54.840 0.120 0.000 0.869 206 L CB 0.421 42.557 42.059 0.128 0.000 1.130 206 L HN -0.278 nan 8.230 nan 0.000 0.474 207 R N 5.631 126.207 120.500 0.128 0.000 2.265 207 R HA 0.511 4.852 4.340 0.001 0.000 0.314 207 R C -0.827 175.546 176.300 0.122 0.000 1.053 207 R CA 0.109 56.283 56.100 0.124 0.000 0.931 207 R CB 0.425 30.808 30.300 0.139 0.000 1.024 207 R HN 0.608 nan 8.270 nan 0.000 0.457 208 I N 5.008 125.648 120.570 0.116 0.000 2.382 208 I HA 0.273 4.444 4.170 0.001 0.000 0.285 208 I C -0.445 175.786 176.117 0.189 0.000 1.007 208 I CA -0.531 60.817 61.300 0.081 0.000 1.142 208 I CB 0.961 38.945 38.000 -0.027 0.000 1.289 208 I HN 0.278 nan 8.210 nan 0.000 0.453 209 L N 5.844 127.171 121.223 0.174 0.000 2.307 209 L HA 0.364 4.705 4.340 0.001 0.000 0.282 209 L C -0.505 176.610 176.870 0.408 0.000 1.051 209 L CA -0.864 54.115 54.840 0.232 0.000 0.804 209 L CB 0.975 43.131 42.059 0.161 0.000 1.197 209 L HN 0.462 nan 8.230 nan 0.000 0.431 210 Y N 1.395 121.895 120.300 0.333 0.000 2.402 210 Y HA 0.353 4.904 4.550 0.001 0.000 0.333 210 Y C 0.865 176.999 175.900 0.390 0.000 1.076 210 Y CA -0.372 58.006 58.100 0.463 0.000 1.299 210 Y CB 1.394 40.099 38.460 0.408 0.000 1.197 210 Y HN 0.605 nan 8.280 nan 0.000 0.517 211 G N 3.998 112.561 108.800 -0.396 0.000 3.735 211 G HA2 0.283 4.244 3.960 0.001 0.000 0.283 211 G HA3 0.283 4.244 3.960 0.001 0.000 0.283 211 G C 0.564 175.131 174.900 -0.554 0.000 1.007 211 G CA 0.160 45.061 45.100 -0.333 0.000 0.821 211 G HN 1.025 nan 8.290 nan 0.000 0.505 212 G N 0.365 108.497 108.800 -1.114 0.000 2.485 212 G HA2 0.328 4.288 3.960 0.001 0.000 0.260 212 G HA3 0.328 4.288 3.960 0.001 0.000 0.260 212 G C 0.251 175.173 174.900 0.037 0.000 1.459 212 G CA 0.018 44.823 45.100 -0.492 0.000 1.060 212 G HN 0.258 nan 8.290 nan 0.000 0.546 213 S N -0.553 115.427 115.700 0.465 0.000 2.414 213 S HA 0.343 4.813 4.470 0.001 0.000 0.290 213 S C -0.167 174.608 174.600 0.293 0.000 1.160 213 S CA -0.506 57.931 58.200 0.395 0.000 1.069 213 S CB -0.274 63.087 63.200 0.268 0.000 1.012 213 S HN 1.001 nan 8.310 nan 0.000 0.510 214 V N 5.389 125.425 119.914 0.204 0.000 2.581 214 V HA 0.894 5.014 4.120 0.001 0.000 0.303 214 V C -0.777 175.337 176.094 0.033 0.000 1.041 214 V CA -0.667 61.690 62.300 0.095 0.000 0.907 214 V CB 1.820 33.621 31.823 -0.037 0.000 0.994 214 V HN 1.023 nan 8.190 nan 0.000 0.442 215 N N 3.113 121.798 118.700 -0.025 0.000 2.853 215 N HA 0.563 5.304 4.740 0.001 0.000 0.258 215 N C 0.696 176.175 175.510 -0.051 0.000 1.444 215 N CA -0.235 52.812 53.050 -0.005 0.000 0.837 215 N CB 1.119 39.620 38.487 0.024 0.000 1.489 215 N HN 0.667 nan 8.380 nan 0.000 0.529 216 G N -0.519 108.270 108.800 -0.019 0.000 2.479 216 G HA2 -0.260 3.701 3.960 0.001 0.000 0.220 216 G HA3 -0.260 3.701 3.960 0.001 0.000 0.220 216 G C 1.134 176.015 174.900 -0.032 0.000 1.115 216 G CA 0.931 46.014 45.100 -0.030 0.000 0.757 216 G HN 0.530 nan 8.290 nan 0.000 0.560 217 K N 0.711 121.099 120.400 -0.020 0.000 2.166 217 K HA 0.008 4.329 4.320 0.001 0.000 0.201 217 K C 2.073 178.665 176.600 -0.013 0.000 1.052 217 K CA 1.163 57.444 56.287 -0.011 0.000 0.969 217 K CB 0.051 32.550 32.500 -0.002 0.000 0.761 217 K HN 0.466 nan 8.250 nan 0.000 0.459 218 N N -0.697 117.990 118.700 -0.021 0.000 2.220 218 N HA 0.110 4.850 4.740 0.001 0.000 0.195 218 N C 1.229 176.726 175.510 -0.021 0.000 1.123 218 N CA 0.648 53.692 53.050 -0.010 0.000 0.874 218 N CB 0.108 38.603 38.487 0.012 0.000 0.995 218 N HN 0.023 nan 8.380 nan 0.000 0.498 219 A N 1.400 124.158 122.820 -0.103 0.000 1.877 219 A HA -0.115 4.206 4.320 0.001 0.000 0.216 219 A C 2.312 179.968 177.584 0.120 0.000 1.186 219 A CA 1.522 53.436 52.037 -0.205 0.000 0.620 219 A CB -0.621 18.097 19.000 -0.470 0.000 0.822 219 A HN 0.251 nan 8.150 nan 0.000 0.443 220 R N 0.246 120.790 120.500 0.073 0.000 2.097 220 R HA -0.150 4.190 4.340 0.001 0.000 0.236 220 R C 2.457 178.842 176.300 0.141 0.000 1.135 220 R CA 2.867 59.036 56.100 0.116 0.000 0.934 220 R CB -1.449 28.879 30.300 0.048 0.000 0.846 220 R HN 0.635 nan 8.270 nan 0.000 0.431 221 T N -1.624 112.979 114.554 0.082 0.000 2.951 221 T HA -0.021 4.330 4.350 0.001 0.000 0.268 221 T C 2.065 176.796 174.700 0.052 0.000 1.073 221 T CA 1.126 63.257 62.100 0.052 0.000 1.134 221 T CB -0.261 68.617 68.868 0.018 0.000 0.884 221 T HN 0.217 nan 8.240 nan 0.000 0.479 222 L N -0.901 120.385 121.223 0.105 0.000 2.056 222 L HA 0.047 4.388 4.340 0.001 0.000 0.207 222 L C 2.569 179.514 176.870 0.124 0.000 1.078 222 L CA 1.455 56.353 54.840 0.096 0.000 0.749 222 L CB -0.589 41.595 42.059 0.209 0.000 0.901 222 L HN 0.233 nan 8.230 nan 0.000 0.433 223 Y N 0.624 121.033 120.300 0.182 0.000 2.352 223 Y HA -0.225 4.325 4.550 0.001 0.000 0.292 223 Y C 2.651 178.537 175.900 -0.023 0.000 1.136 223 Y CA 1.186 59.316 58.100 0.051 0.000 1.227 223 Y CB -0.041 38.494 38.460 0.126 0.000 0.991 223 Y HN 0.211 nan 8.280 nan 0.000 0.545 224 Q N 0.163 119.943 119.800 -0.033 0.000 2.297 224 Q HA -0.146 4.195 4.340 0.001 0.000 0.208 224 Q C 0.376 176.269 176.000 -0.180 0.000 0.981 224 Q CA 0.807 56.553 55.803 -0.095 0.000 0.876 224 Q CB -0.357 28.368 28.738 -0.021 0.000 0.921 224 Q HN 0.510 nan 8.270 nan 0.000 0.446 225 Q N 0.934 120.610 119.800 -0.206 0.000 2.364 225 Q HA 0.021 4.361 4.340 0.001 0.000 0.267 225 Q C 1.347 177.211 176.000 -0.225 0.000 0.999 225 Q CA 0.141 55.827 55.803 -0.195 0.000 0.886 225 Q CB 0.500 29.114 28.738 -0.206 0.000 1.243 225 Q HN 0.160 nan 8.270 nan 0.000 0.415 226 R N 1.557 121.965 120.500 -0.154 0.000 2.139 226 R HA -0.131 4.210 4.340 0.001 0.000 0.243 226 R C 0.343 176.563 176.300 -0.133 0.000 1.145 226 R CA 1.209 57.231 56.100 -0.129 0.000 0.976 226 R CB 0.161 30.413 30.300 -0.081 0.000 0.866 226 R HN 0.594 nan 8.270 nan 0.000 0.449 227 D N 0.416 120.743 120.400 -0.121 0.000 2.402 227 D HA 0.109 4.750 4.640 0.001 0.000 0.216 227 D C -0.372 175.914 176.300 -0.023 0.000 1.128 227 D CA 0.028 54.001 54.000 -0.046 0.000 0.833 227 D CB 0.888 41.703 40.800 0.025 0.000 0.971 227 D HN -0.118 nan 8.370 nan 0.000 0.503 228 V N 1.411 121.196 119.914 -0.215 0.000 2.439 228 V HA 0.199 4.320 4.120 0.001 0.000 0.282 228 V C 0.555 176.490 176.094 -0.266 0.000 1.039 228 V CA -0.350 61.800 62.300 -0.249 0.000 0.913 228 V CB 1.398 32.972 31.823 -0.414 0.000 0.983 228 V HN 0.032 nan 8.190 nan 0.000 0.460 229 N N 3.304 121.983 118.700 -0.035 0.000 2.351 229 N HA 0.538 5.278 4.740 0.001 0.000 0.254 229 N C 0.404 176.002 175.510 0.146 0.000 1.241 229 N CA 0.264 53.368 53.050 0.092 0.000 0.883 229 N CB 1.149 39.697 38.487 0.100 0.000 1.202 229 N HN 0.972 nan 8.380 nan 0.000 0.512 230 G N 0.493 109.266 108.800 -0.046 0.000 2.306 230 G HA2 -0.017 3.943 3.960 0.001 0.000 0.262 230 G HA3 -0.017 3.943 3.960 0.001 0.000 0.262 230 G C -1.797 172.701 174.900 -0.671 0.000 1.263 230 G CA -1.018 43.858 45.100 -0.374 0.000 1.088 230 G HN 0.065 nan 8.290 nan 0.000 0.489 231 F N -0.917 119.152 119.950 0.199 0.000 2.601 231 F HA 0.697 5.224 4.527 0.001 0.000 0.309 231 F C -0.287 175.608 175.800 0.159 0.000 1.089 231 F CA -0.768 57.356 58.000 0.207 0.000 0.940 231 F CB 2.167 41.286 39.000 0.199 0.000 1.273 231 F HN 0.498 nan 8.300 nan 0.000 0.450 232 L N 3.881 125.299 121.223 0.325 0.000 2.277 232 L HA 0.709 5.049 4.340 0.001 0.000 0.284 232 L C -1.085 175.914 176.870 0.215 0.000 1.028 232 L CA -0.516 54.453 54.840 0.215 0.000 0.835 232 L CB 0.790 42.926 42.059 0.129 0.000 1.215 232 L HN 0.390 nan 8.230 nan 0.000 0.425 233 V N 5.541 125.599 119.914 0.240 0.000 2.472 233 V HA 0.676 4.797 4.120 0.001 0.000 0.290 233 V C 0.909 177.099 176.094 0.161 0.000 1.037 233 V CA 0.054 62.491 62.300 0.228 0.000 0.908 233 V CB 0.853 32.888 31.823 0.353 0.000 0.985 233 V HN 0.851 nan 8.190 nan 0.000 0.454 234 G N 2.895 111.790 108.800 0.158 0.000 3.199 234 G HA2 0.314 4.275 3.960 0.001 0.000 0.184 234 G HA3 0.314 4.275 3.960 0.001 0.000 0.184 234 G C 1.384 176.375 174.900 0.151 0.000 1.974 234 G CA 0.460 45.646 45.100 0.144 0.000 0.885 234 G HN 0.923 nan 8.290 nan 0.000 0.575 235 G N 0.800 109.684 108.800 0.140 0.000 2.505 235 G HA2 -0.041 3.920 3.960 0.001 0.000 0.220 235 G HA3 -0.041 3.920 3.960 0.001 0.000 0.220 235 G C 1.989 176.961 174.900 0.120 0.000 1.145 235 G CA 1.972 47.141 45.100 0.114 0.000 0.761 235 G HN 0.890 nan 8.290 nan 0.000 0.571 236 A N 0.946 123.854 122.820 0.146 0.000 2.070 236 A HA 0.026 4.347 4.320 0.001 0.000 0.220 236 A C 2.620 180.356 177.584 0.253 0.000 1.159 236 A CA 2.270 54.411 52.037 0.174 0.000 0.656 236 A CB -0.539 18.562 19.000 0.168 0.000 0.800 236 A HN 0.843 nan 8.150 nan 0.000 0.453 237 S N -1.335 114.503 115.700 0.231 0.000 2.522 237 S HA 0.070 4.540 4.470 0.001 0.000 0.227 237 S C 1.164 175.933 174.600 0.282 0.000 0.986 237 S CA 0.656 58.935 58.200 0.131 0.000 0.929 237 S CB -0.148 63.004 63.200 -0.080 0.000 0.769 237 S HN 0.195 nan 8.310 nan 0.000 0.529 238 L N 0.876 122.192 121.223 0.156 0.000 2.607 238 L HA 0.501 4.841 4.340 0.001 0.000 0.228 238 L C 0.193 177.046 176.870 -0.028 0.000 1.123 238 L CA 0.554 55.349 54.840 -0.076 0.000 0.890 238 L CB -0.764 41.192 42.059 -0.171 0.000 1.103 238 L HN 0.305 nan 8.230 nan 0.000 0.468 239 K N -0.908 119.562 120.400 0.116 0.000 2.340 239 K HA 0.405 4.726 4.320 0.001 0.000 0.244 239 K C -1.698 175.031 176.600 0.214 0.000 0.973 239 K CA -1.829 54.523 56.287 0.108 0.000 0.828 239 K CB 1.124 33.682 32.500 0.097 0.000 1.226 239 K HN -0.394 nan 8.250 nan 0.000 0.437 240 P HA -0.298 nan 4.420 nan 0.000 0.217 240 P C 0.805 178.251 177.300 0.244 0.000 1.148 240 P CA 1.440 64.661 63.100 0.201 0.000 0.834 240 P CB 0.112 31.877 31.700 0.108 0.000 0.783 241 E N -1.281 119.033 120.200 0.190 0.000 2.401 241 E HA -0.209 4.142 4.350 0.001 0.000 0.199 241 E C 1.680 178.393 176.600 0.188 0.000 1.023 241 E CA 0.342 56.832 56.400 0.151 0.000 0.859 241 E CB -1.118 28.643 29.700 0.101 0.000 0.780 241 E HN 0.164 nan 8.360 nan 0.000 0.523 242 F N 1.762 121.800 119.950 0.148 0.000 2.192 242 F HA -0.202 4.326 4.527 0.002 0.000 0.301 242 F C 1.922 177.758 175.800 0.061 0.000 1.079 242 F CA 1.169 59.244 58.000 0.125 0.000 1.303 242 F CB -0.138 39.005 39.000 0.239 0.000 1.024 242 F HN -0.100 nan 8.300 nan 0.000 0.494 243 V N 0.299 120.279 119.914 0.111 0.000 2.332 243 V HA -0.316 3.805 4.120 0.001 0.000 0.248 243 V C 2.066 178.104 176.094 -0.093 0.000 1.055 243 V CA 2.272 64.570 62.300 -0.004 0.000 1.038 243 V CB -0.659 31.255 31.823 0.151 0.000 0.651 243 V HN 0.293 nan 8.190 nan 0.000 0.450 244 D N -0.224 120.146 120.400 -0.050 0.000 2.183 244 D HA -0.055 4.586 4.640 0.001 0.000 0.203 244 D C 2.079 178.301 176.300 -0.130 0.000 0.969 244 D CA 1.088 55.052 54.000 -0.061 0.000 0.842 244 D CB -0.038 40.749 40.800 -0.022 0.000 0.957 244 D HN 0.411 nan 8.370 nan 0.000 0.484 245 I N 0.777 121.221 120.570 -0.210 0.000 2.252 245 I HA -0.208 3.963 4.170 0.001 0.000 0.245 245 I C 2.401 178.343 176.117 -0.292 0.000 1.102 245 I CA 0.664 61.790 61.300 -0.290 0.000 1.385 245 I CB -0.134 37.664 38.000 -0.336 0.000 1.064 245 I HN -0.073 nan 8.210 nan 0.000 0.414 246 I N 0.713 121.015 120.570 -0.447 0.000 2.163 246 I HA -0.298 3.873 4.170 0.001 0.000 0.243 246 I C 2.449 178.498 176.117 -0.113 0.000 1.085 246 I CA 1.430 62.517 61.300 -0.355 0.000 1.347 246 I CB -0.314 37.413 38.000 -0.456 0.000 1.044 246 I HN 0.086 nan 8.210 nan 0.000 0.408 247 K N 0.982 121.329 120.400 -0.090 0.000 2.211 247 K HA -0.093 4.228 4.320 0.001 0.000 0.204 247 K C 1.972 178.500 176.600 -0.120 0.000 1.047 247 K CA 1.321 57.586 56.287 -0.037 0.000 0.935 247 K CB -0.425 32.053 32.500 -0.037 0.000 0.728 247 K HN 0.350 nan 8.250 nan 0.000 0.452 248 A N 0.169 122.922 122.820 -0.111 0.000 2.168 248 A HA -0.083 4.237 4.320 0.001 0.000 0.215 248 A C 1.726 179.187 177.584 -0.206 0.000 1.152 248 A CA 1.610 53.597 52.037 -0.084 0.000 0.716 248 A CB -0.781 18.212 19.000 -0.012 0.000 0.794 248 A HN 0.420 nan 8.150 nan 0.000 0.465 249 T N -2.277 112.040 114.554 -0.394 0.000 3.219 249 T HA 0.212 4.563 4.350 0.001 0.000 0.249 249 T C 0.628 174.825 174.700 -0.839 0.000 1.099 249 T CA -0.093 61.402 62.100 -1.009 0.000 0.988 249 T CB -0.257 68.242 68.868 -0.614 0.000 0.999 249 T HN 0.552 nan 8.240 nan 0.000 0.550 250 Q N 0.000 119.376 119.800 -0.707 0.000 2.315 250 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 250 Q CA 0.000 55.408 55.803 -0.658 0.000 1.022 250 Q CB 0.000 28.428 28.738 -0.516 0.000 1.108 250 Q HN 0.000 nan 8.270 nan 0.000 0.481