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 3o6d_1_A DATA FIRST_RESID -1 DATA SEQUENCE NAXLLGVNID HIAVLRQARX VNDPDLLEAA FIVARHGDQI TLHVREDRRH DATA SEQUENCE AQDFDLENII KFCKSPVNLE CALNDEILNL ALKLKPHRVT LVPEKREELT DATA SEQUENCE TEGGLCLNHA KLKQSIEKLQ NANIEVSLFI NPSLEDIEKS KILKAQFIEL DATA SEQUENCE HTGHYANLHN ALFSNISHTA FALKELDQDK KTLQAQFEKE LQNLELCAKK DATA SEQUENCE GLELGLKVAA GHGLNYKNVK PVVKIKEICE LNIGQSIVAR SVFTGLQNAI DATA SEQUENCE LEXKELIKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -1 N HA 0.000 nan 4.740 nan 0.000 0.220 -1 N C 0.000 175.512 175.510 0.003 0.000 1.280 -1 N CA 0.000 53.050 53.050 -0.000 0.000 0.885 -1 N CB 0.000 38.484 38.487 -0.004 0.000 1.341 3 L N 1.460 122.685 121.223 0.004 0.000 2.343 3 L HA 0.817 5.157 4.340 0.001 0.000 0.278 3 L C 0.005 176.868 176.870 -0.013 0.000 0.996 3 L CA 0.182 55.018 54.840 -0.007 0.000 0.831 3 L CB 1.602 43.657 42.059 -0.007 0.000 1.232 3 L HN 0.577 nan 8.230 nan 0.000 0.413 4 G N 4.688 113.474 108.800 -0.023 0.000 2.325 4 G HA2 0.532 4.492 3.960 0.001 0.000 0.298 4 G HA3 0.532 4.492 3.960 0.001 0.000 0.298 4 G C -1.047 173.837 174.900 -0.027 0.000 1.134 4 G CA -0.409 44.670 45.100 -0.035 0.000 0.876 4 G HN 0.455 nan 8.290 nan 0.000 0.452 5 V N 3.962 123.865 119.914 -0.019 0.000 2.350 5 V HA 0.197 4.317 4.120 0.001 0.000 0.276 5 V C 0.150 176.234 176.094 -0.017 0.000 1.028 5 V CA -1.301 60.992 62.300 -0.011 0.000 0.860 5 V CB 1.117 32.946 31.823 0.009 0.000 0.990 5 V HN 0.743 nan 8.190 nan 0.000 0.453 6 N N 5.120 123.808 118.700 -0.020 0.000 2.422 6 N HA 0.245 4.985 4.740 0.001 0.000 0.264 6 N C 0.534 176.035 175.510 -0.015 0.000 1.063 6 N CA -0.391 52.646 53.050 -0.022 0.000 0.959 6 N CB 1.386 39.862 38.487 -0.018 0.000 1.087 6 N HN 0.782 nan 8.380 nan 0.000 0.483 7 I N -0.258 120.294 120.570 -0.029 0.000 3.891 7 I HA 0.229 4.400 4.170 0.001 0.000 0.331 7 I C 0.206 176.278 176.117 -0.074 0.000 1.406 7 I CA -0.344 60.938 61.300 -0.030 0.000 1.139 7 I CB 0.159 38.143 38.000 -0.026 0.000 1.056 7 I HN 0.121 nan 8.210 nan 0.000 0.399 8 D N 1.849 122.172 120.400 -0.128 0.000 2.116 8 D HA -0.222 4.418 4.640 0.001 0.000 0.193 8 D C 1.955 178.055 176.300 -0.333 0.000 0.998 8 D CA 1.724 55.495 54.000 -0.381 0.000 0.836 8 D CB -0.372 40.089 40.800 -0.565 0.000 0.951 8 D HN 0.561 nan 8.370 nan 0.000 0.449 9 H N -0.407 118.549 119.070 -0.190 0.000 2.546 9 H HA 0.085 4.641 4.556 0.001 0.000 0.277 9 H C 2.155 177.447 175.328 -0.060 0.000 1.004 9 H CA 0.195 56.182 56.048 -0.102 0.000 1.231 9 H CB 0.449 30.178 29.762 -0.054 0.000 1.382 9 H HN 0.209 nan 8.280 nan 0.000 0.580 10 I N 0.459 121.037 120.570 0.014 0.000 2.286 10 I HA -0.165 4.006 4.170 0.001 0.000 0.245 10 I C 2.764 178.867 176.117 -0.023 0.000 1.104 10 I CA 0.751 62.053 61.300 0.003 0.000 1.397 10 I CB -0.161 37.841 38.000 0.004 0.000 1.072 10 I HN 0.143 nan 8.210 nan 0.000 0.417 11 A N 0.524 123.309 122.820 -0.057 0.000 1.972 11 A HA -0.129 4.191 4.320 0.001 0.000 0.219 11 A C 2.430 179.994 177.584 -0.032 0.000 1.169 11 A CA 1.382 53.393 52.037 -0.043 0.000 0.635 11 A CB -0.871 18.093 19.000 -0.059 0.000 0.810 11 A HN 0.228 nan 8.150 nan 0.000 0.446 12 V N 0.105 119.964 119.914 -0.091 0.000 2.282 12 V HA -0.309 3.811 4.120 0.001 0.000 0.249 12 V C 2.556 178.630 176.094 -0.033 0.000 1.057 12 V CA 2.132 64.382 62.300 -0.084 0.000 1.032 12 V CB -0.751 30.927 31.823 -0.242 0.000 0.645 12 V HN 0.602 nan 8.190 nan 0.000 0.447 13 L N -0.589 120.622 121.223 -0.019 0.000 2.012 13 L HA -0.228 4.113 4.340 0.001 0.000 0.210 13 L C 2.809 179.681 176.870 0.003 0.000 1.073 13 L CA 2.073 56.913 54.840 -0.001 0.000 0.748 13 L CB -0.535 41.526 42.059 0.004 0.000 0.891 13 L HN 0.302 nan 8.230 nan 0.000 0.431 14 R N -0.374 120.130 120.500 0.007 0.000 2.083 14 R HA -0.211 4.129 4.340 0.001 0.000 0.237 14 R C 2.204 178.518 176.300 0.023 0.000 1.137 14 R CA 1.563 57.674 56.100 0.019 0.000 0.951 14 R CB -0.061 30.259 30.300 0.033 0.000 0.851 14 R HN 0.373 nan 8.270 nan 0.000 0.434 15 Q N -0.330 119.482 119.800 0.020 0.000 2.369 15 Q HA -0.021 4.320 4.340 0.001 0.000 0.206 15 Q C 1.836 177.843 176.000 0.011 0.000 0.963 15 Q CA 1.117 56.933 55.803 0.020 0.000 0.894 15 Q CB 0.005 28.750 28.738 0.011 0.000 0.965 15 Q HN 0.439 nan 8.270 nan 0.000 0.475 16 A N 0.749 123.574 122.820 0.007 0.000 1.972 16 A HA -0.099 4.222 4.320 0.001 0.000 0.219 16 A C 1.530 179.118 177.584 0.008 0.000 1.169 16 A CA 0.986 53.027 52.037 0.006 0.000 0.635 16 A CB 0.002 19.006 19.000 0.007 0.000 0.810 16 A HN 0.154 nan 8.150 nan 0.000 0.446 20 N N 0.726 119.434 118.700 0.013 0.000 2.735 20 N HA -0.218 4.522 4.740 0.001 0.000 0.248 20 N C -0.507 175.011 175.510 0.014 0.000 1.083 20 N CA 1.334 54.394 53.050 0.017 0.000 0.703 20 N CB -0.412 38.070 38.487 -0.008 0.000 1.005 20 N HN 0.908 nan 8.380 nan 0.000 0.550 21 D N 0.229 120.637 120.400 0.014 0.000 2.890 21 D HA 0.341 4.982 4.640 0.001 0.000 0.233 21 D C -2.483 173.823 176.300 0.009 0.000 1.306 21 D CA -1.068 52.938 54.000 0.009 0.000 0.929 21 D CB 1.601 42.403 40.800 0.003 0.000 1.512 21 D HN 0.016 nan 8.370 nan 0.000 0.568 22 P HA 0.136 nan 4.420 nan 0.000 0.269 22 P C -0.363 176.948 177.300 0.018 0.000 1.215 22 P CA -0.250 62.856 63.100 0.011 0.000 0.780 22 P CB 0.780 32.485 31.700 0.009 0.000 0.898 23 D N 1.865 122.275 120.400 0.017 0.000 2.316 23 D HA 0.030 4.670 4.640 0.001 0.000 0.245 23 D C 0.963 177.271 176.300 0.013 0.000 1.171 23 D CA -0.406 53.605 54.000 0.018 0.000 0.856 23 D CB 0.807 41.614 40.800 0.011 0.000 1.090 23 D HN 0.068 nan 8.370 nan 0.000 0.476 24 L N 5.091 126.325 121.223 0.018 0.000 2.141 24 L HA -0.088 4.252 4.340 0.001 0.000 0.209 24 L C 2.004 178.848 176.870 -0.045 0.000 1.094 24 L CA 1.110 55.948 54.840 -0.002 0.000 0.763 24 L CB -0.484 41.579 42.059 0.007 0.000 0.908 24 L HN 0.515 nan 8.230 nan 0.000 0.437 25 L N -0.683 120.498 121.223 -0.070 0.000 2.093 25 L HA -0.167 4.173 4.340 0.001 0.000 0.208 25 L C 2.332 179.071 176.870 -0.219 0.000 1.085 25 L CA 1.629 56.344 54.840 -0.208 0.000 0.755 25 L CB -0.605 41.306 42.059 -0.246 0.000 0.904 25 L HN 0.338 nan 8.230 nan 0.000 0.435 26 E N -0.517 119.667 120.200 -0.028 0.000 2.058 26 E HA -0.255 4.095 4.350 0.001 0.000 0.194 26 E C 2.159 178.818 176.600 0.098 0.000 0.997 26 E CA 1.292 57.757 56.400 0.108 0.000 0.801 26 E CB -0.262 29.494 29.700 0.093 0.000 0.746 26 E HN 0.656 nan 8.360 nan 0.000 0.450 27 A N 1.176 124.019 122.820 0.038 0.000 1.902 27 A HA -0.133 4.188 4.320 0.001 0.000 0.217 27 A C 2.350 179.954 177.584 0.033 0.000 1.181 27 A CA 1.720 53.783 52.037 0.043 0.000 0.623 27 A CB -0.610 18.402 19.000 0.021 0.000 0.818 27 A HN 0.324 nan 8.150 nan 0.000 0.443 28 A N -1.201 121.594 122.820 -0.041 0.000 1.972 28 A HA -0.002 4.319 4.320 0.001 0.000 0.219 28 A C 1.873 179.446 177.584 -0.018 0.000 1.169 28 A CA 1.494 53.488 52.037 -0.071 0.000 0.635 28 A CB -0.720 18.185 19.000 -0.159 0.000 0.810 28 A HN 0.430 nan 8.150 nan 0.000 0.446 29 F N 0.056 120.022 119.950 0.028 0.000 2.171 29 F HA -0.123 4.404 4.527 0.001 0.000 0.300 29 F C 2.119 177.927 175.800 0.012 0.000 1.090 29 F CA 0.885 58.896 58.000 0.019 0.000 1.293 29 F CB -0.538 38.470 39.000 0.013 0.000 1.013 29 F HN 0.146 nan 8.300 nan 0.000 0.486 30 I N -1.183 119.523 120.570 0.226 0.000 2.252 30 I HA -0.239 3.932 4.170 0.001 0.000 0.245 30 I C 2.250 178.467 176.117 0.167 0.000 1.102 30 I CA 0.745 62.165 61.300 0.200 0.000 1.385 30 I CB -0.560 37.556 38.000 0.194 0.000 1.064 30 I HN -0.127 nan 8.210 nan 0.000 0.414 31 V N 1.172 121.156 119.914 0.117 0.000 2.343 31 V HA -0.304 3.816 4.120 0.001 0.000 0.247 31 V C 2.763 178.887 176.094 0.050 0.000 1.051 31 V CA 1.984 64.333 62.300 0.081 0.000 1.036 31 V CB -1.059 30.791 31.823 0.044 0.000 0.654 31 V HN 0.495 nan 8.190 nan 0.000 0.451 32 A N 0.043 122.893 122.820 0.052 0.000 1.908 32 A HA -0.294 4.026 4.320 0.001 0.000 0.218 32 A C 2.410 179.983 177.584 -0.017 0.000 1.181 32 A CA 2.342 54.400 52.037 0.035 0.000 0.627 32 A CB -0.542 18.521 19.000 0.105 0.000 0.818 32 A HN 0.524 nan 8.150 nan 0.000 0.445 33 R N -2.113 118.338 120.500 -0.080 0.000 2.075 33 R HA -0.082 4.258 4.340 0.001 0.000 0.226 33 R C 1.822 177.905 176.300 -0.362 0.000 1.114 33 R CA 1.495 57.426 56.100 -0.281 0.000 0.972 33 R CB -0.158 29.850 30.300 -0.487 0.000 0.869 33 R HN 0.658 nan 8.270 nan 0.000 0.437 34 H N -1.525 117.567 119.070 0.037 0.000 2.729 34 H HA 0.261 4.818 4.556 0.001 0.000 0.263 34 H C 0.787 176.127 175.328 0.021 0.000 0.961 34 H CA 0.624 56.690 56.048 0.029 0.000 1.217 34 H CB 0.422 30.204 29.762 0.034 0.000 1.447 34 H HN 0.265 nan 8.280 nan 0.000 0.496 35 G N 0.219 109.081 108.800 0.104 0.000 2.543 35 G HA2 0.110 4.070 3.960 0.001 0.000 0.290 35 G HA3 0.110 4.070 3.960 0.001 0.000 0.290 35 G C 0.239 175.150 174.900 0.019 0.000 1.310 35 G CA -0.269 44.863 45.100 0.053 0.000 1.025 35 G HN 0.102 nan 8.290 nan 0.000 0.502 36 D N -1.368 119.034 120.400 0.003 0.000 2.422 36 D HA 0.098 4.739 4.640 0.001 0.000 0.218 36 D C 0.930 177.207 176.300 -0.039 0.000 1.047 36 D CA 0.601 54.593 54.000 -0.014 0.000 0.885 36 D CB 0.739 41.536 40.800 -0.006 0.000 1.035 36 D HN 0.613 nan 8.370 nan 0.000 0.502 37 Q N -0.110 119.666 119.800 -0.041 0.000 2.534 37 Q HA 0.521 4.861 4.340 0.001 0.000 0.290 37 Q C -1.590 174.384 176.000 -0.043 0.000 0.991 37 Q CA -0.761 55.005 55.803 -0.063 0.000 0.783 37 Q CB 1.654 30.339 28.738 -0.089 0.000 1.470 37 Q HN -0.134 nan 8.270 nan 0.000 0.406 38 I N 1.594 122.138 120.570 -0.044 0.000 2.354 38 I HA 0.402 4.573 4.170 0.001 0.000 0.292 38 I C -0.647 175.449 176.117 -0.036 0.000 0.989 38 I CA -0.523 60.759 61.300 -0.030 0.000 1.188 38 I CB 2.075 40.062 38.000 -0.022 0.000 1.342 38 I HN 0.613 nan 8.210 nan 0.000 0.457 39 T N 7.625 122.157 114.554 -0.036 0.000 2.823 39 T HA 0.761 5.111 4.350 0.001 0.000 0.279 39 T C -0.549 174.133 174.700 -0.031 0.000 0.998 39 T CA -0.545 61.530 62.100 -0.042 0.000 0.994 39 T CB 1.339 70.174 68.868 -0.054 0.000 0.960 39 T HN 0.500 nan 8.240 nan 0.000 0.448 40 L N 0.765 121.976 121.223 -0.021 0.000 2.466 40 L HA 0.620 4.961 4.340 0.001 0.000 0.258 40 L C -1.016 175.893 176.870 0.066 0.000 0.973 40 L CA -1.090 53.750 54.840 -0.000 0.000 0.826 40 L CB 2.331 44.379 42.059 -0.018 0.000 1.372 40 L HN 0.723 nan 8.230 nan 0.000 0.409 41 H N 1.943 121.002 119.070 -0.017 0.000 2.623 41 H HA 0.568 5.124 4.556 0.000 0.000 0.299 41 H C -1.373 173.999 175.328 0.072 0.000 1.052 41 H CA -0.806 55.257 56.048 0.026 0.000 1.231 41 H CB 1.784 31.580 29.762 0.056 0.000 1.389 41 H HN 0.568 nan 8.280 nan 0.000 0.469 42 V N 7.449 127.487 119.914 0.207 0.000 2.322 42 V HA 0.182 4.302 4.120 0.001 0.000 0.258 42 V C 0.500 176.585 176.094 -0.015 0.000 1.074 42 V CA -0.347 61.969 62.300 0.027 0.000 0.909 42 V CB 0.306 32.126 31.823 -0.005 0.000 1.090 42 V HN 0.787 nan 8.190 nan 0.000 0.486 43 R N 2.586 122.930 120.500 -0.260 0.000 2.641 43 R HA 0.162 4.503 4.340 0.001 0.000 0.269 43 R C 1.381 177.589 176.300 -0.154 0.000 1.074 43 R CA -0.341 55.571 56.100 -0.313 0.000 1.133 43 R CB 1.081 31.062 30.300 -0.532 0.000 1.029 43 R HN 0.688 nan 8.270 nan 0.000 0.488 44 E N 1.218 121.365 120.200 -0.089 0.000 2.130 44 E HA -0.246 4.105 4.350 0.001 0.000 0.196 44 E C 0.804 177.354 176.600 -0.083 0.000 0.998 44 E CA 1.884 58.246 56.400 -0.063 0.000 0.806 44 E CB 0.111 29.790 29.700 -0.035 0.000 0.738 44 E HN 0.627 nan 8.360 nan 0.000 0.459 45 D N -0.512 119.819 120.400 -0.114 0.000 2.363 45 D HA -0.124 4.517 4.640 0.001 0.000 0.226 45 D C 0.036 176.250 176.300 -0.143 0.000 1.020 45 D CA 0.098 54.029 54.000 -0.114 0.000 0.892 45 D CB 0.029 40.760 40.800 -0.114 0.000 0.900 45 D HN -0.048 nan 8.370 nan 0.000 0.531 46 R N 0.053 120.447 120.500 -0.177 0.000 3.416 46 R HA -0.252 4.088 4.340 0.001 0.000 0.263 46 R C 1.240 177.415 176.300 -0.209 0.000 1.053 46 R CA 0.825 56.816 56.100 -0.182 0.000 0.705 46 R CB -2.784 27.447 30.300 -0.114 0.000 1.124 46 R HN 0.546 nan 8.270 nan 0.000 0.444 47 R N 0.641 120.947 120.500 -0.323 0.000 2.096 47 R HA -0.200 4.141 4.340 0.001 0.000 0.235 47 R C 1.443 177.586 176.300 -0.261 0.000 1.127 47 R CA 2.403 58.309 56.100 -0.322 0.000 0.968 47 R CB 0.087 30.113 30.300 -0.457 0.000 0.861 47 R HN 0.698 nan 8.270 nan 0.000 0.440 48 H N -2.009 116.966 119.070 -0.159 0.000 4.278 48 H HA 0.450 5.006 4.556 0.001 0.000 0.116 48 H C -0.071 175.160 175.328 -0.163 0.000 1.206 48 H CA -0.109 55.847 56.048 -0.154 0.000 0.893 48 H CB -0.699 28.953 29.762 -0.183 0.000 1.325 48 H HN 0.132 nan 8.280 nan 0.000 0.241 49 A N 2.313 125.285 122.820 0.253 0.000 2.498 49 A HA 0.351 4.672 4.320 0.001 0.000 0.239 49 A C -0.198 177.291 177.584 -0.157 0.000 1.068 49 A CA -0.288 51.744 52.037 -0.009 0.000 0.766 49 A CB 0.082 19.096 19.000 0.023 0.000 1.003 49 A HN 0.487 nan 8.150 nan 0.000 0.497 50 Q N 0.855 120.434 119.800 -0.369 0.000 2.359 50 Q HA 0.230 4.570 4.340 0.001 0.000 0.275 50 Q C -0.171 175.560 176.000 -0.448 0.000 1.082 50 Q CA -0.816 54.678 55.803 -0.514 0.000 0.849 50 Q CB 0.942 29.055 28.738 -1.041 0.000 1.377 50 Q HN 0.747 nan 8.270 nan 0.000 0.452 51 D N 0.632 120.858 120.400 -0.290 0.000 2.133 51 D HA -0.172 4.468 4.640 0.001 0.000 0.195 51 D C 1.657 177.901 176.300 -0.093 0.000 0.997 51 D CA 1.635 55.558 54.000 -0.128 0.000 0.840 51 D CB -0.243 40.544 40.800 -0.022 0.000 0.947 51 D HN 0.566 nan 8.370 nan 0.000 0.452 52 F N 0.512 120.468 119.950 0.010 0.000 2.293 52 F HA 0.032 4.559 4.527 -0.000 0.000 0.300 52 F C 1.543 177.355 175.800 0.019 0.000 1.086 52 F CA 0.631 58.641 58.000 0.017 0.000 1.375 52 F CB -0.618 38.391 39.000 0.015 0.000 1.045 52 F HN -0.222 nan 8.300 nan 0.000 0.516 53 D N 1.283 121.523 120.400 -0.268 0.000 2.117 53 D HA -0.132 4.508 4.640 0.001 0.000 0.198 53 D C 2.265 178.547 176.300 -0.030 0.000 0.982 53 D CA 1.330 55.267 54.000 -0.104 0.000 0.828 53 D CB -0.430 40.231 40.800 -0.232 0.000 0.967 53 D HN 0.376 nan 8.370 nan 0.000 0.464 54 L N 1.306 122.495 121.223 -0.056 0.000 2.056 54 L HA -0.107 4.233 4.340 0.001 0.000 0.207 54 L C 2.158 179.039 176.870 0.019 0.000 1.078 54 L CA 1.724 56.553 54.840 -0.018 0.000 0.749 54 L CB -0.444 41.598 42.059 -0.027 0.000 0.901 54 L HN -0.056 nan 8.230 nan 0.000 0.433 55 E N -0.753 119.473 120.200 0.044 0.000 2.051 55 E HA -0.245 4.106 4.350 0.001 0.000 0.192 55 E C 1.854 178.514 176.600 0.100 0.000 0.991 55 E CA 1.392 57.831 56.400 0.065 0.000 0.799 55 E CB -0.045 29.710 29.700 0.092 0.000 0.748 55 E HN 0.535 nan 8.360 nan 0.000 0.449 56 N N 0.619 119.422 118.700 0.170 0.000 2.084 56 N HA -0.159 4.582 4.740 0.001 0.000 0.190 56 N C 2.003 177.658 175.510 0.241 0.000 1.030 56 N CA 1.280 54.502 53.050 0.287 0.000 0.849 56 N CB -0.315 38.313 38.487 0.236 0.000 1.012 56 N HN 0.274 nan 8.380 nan 0.000 0.423 57 I N 0.905 121.533 120.570 0.096 0.000 2.226 57 I HA -0.200 3.971 4.170 0.001 0.000 0.245 57 I C 2.037 178.184 176.117 0.051 0.000 1.100 57 I CA 0.833 62.154 61.300 0.036 0.000 1.374 57 I CB -0.158 37.838 38.000 -0.006 0.000 1.057 57 I HN 0.054 nan 8.210 nan 0.000 0.413 58 I N 0.627 121.220 120.570 0.040 0.000 2.226 58 I HA -0.303 3.868 4.170 0.001 0.000 0.245 58 I C 2.580 178.684 176.117 -0.022 0.000 1.100 58 I CA 1.416 62.729 61.300 0.022 0.000 1.374 58 I CB -0.299 37.700 38.000 -0.001 0.000 1.057 58 I HN 0.197 nan 8.210 nan 0.000 0.413 59 K N 0.587 120.939 120.400 -0.079 0.000 2.155 59 K HA -0.105 4.215 4.320 0.001 0.000 0.203 59 K C 1.555 177.890 176.600 -0.442 0.000 1.052 59 K CA 1.553 57.656 56.287 -0.307 0.000 0.948 59 K CB 0.102 32.308 32.500 -0.491 0.000 0.728 59 K HN 0.154 nan 8.250 nan 0.000 0.448 60 F N -0.387 119.581 119.950 0.029 0.000 2.740 60 F HA 0.246 4.774 4.527 0.000 0.000 0.304 60 F C 0.395 176.278 175.800 0.138 0.000 1.098 60 F CA -0.639 57.408 58.000 0.079 0.000 1.258 60 F CB 0.542 39.554 39.000 0.022 0.000 1.061 60 F HN -0.131 nan 8.300 nan 0.000 0.598 61 C N 1.426 120.842 119.300 0.193 0.000 2.319 61 C HA 0.340 4.801 4.460 0.001 0.000 0.335 61 C C 0.559 175.635 174.990 0.144 0.000 1.274 61 C CA -1.185 57.935 59.018 0.169 0.000 1.806 61 C CB 0.464 28.221 27.740 0.028 0.000 2.329 61 C HN 0.200 nan 8.230 nan 0.000 0.524 62 K N 2.453 122.948 120.400 0.158 0.000 2.333 62 K HA 0.363 4.683 4.320 0.001 0.000 0.241 62 K C -0.035 176.586 176.600 0.034 0.000 1.193 62 K CA 0.321 56.660 56.287 0.088 0.000 1.142 62 K CB 0.278 32.828 32.500 0.082 0.000 1.731 62 K HN 0.662 nan 8.250 nan 0.000 0.344 63 S N 1.571 117.270 115.700 -0.001 0.000 2.558 63 S HA 0.384 4.854 4.470 0.001 0.000 0.277 63 S C -2.921 171.564 174.600 -0.192 0.000 1.143 63 S CA -1.333 56.825 58.200 -0.070 0.000 0.865 63 S CB 1.155 64.335 63.200 -0.033 0.000 1.102 63 S HN 0.054 nan 8.310 nan 0.000 0.454 64 P HA 0.289 nan 4.420 nan 0.000 0.269 64 P C -1.201 175.956 177.300 -0.238 0.000 1.209 64 P CA -0.391 62.313 63.100 -0.660 0.000 0.776 64 P CB 0.471 31.886 31.700 -0.474 0.000 0.876 65 V N 3.062 122.963 119.914 -0.021 0.000 2.459 65 V HA 0.371 4.492 4.120 0.001 0.000 0.295 65 V C 0.121 176.247 176.094 0.053 0.000 1.029 65 V CA -0.437 61.908 62.300 0.075 0.000 0.874 65 V CB 1.383 33.292 31.823 0.144 0.000 0.985 65 V HN 0.518 nan 8.190 nan 0.000 0.438 66 N N 4.123 122.815 118.700 -0.015 0.000 2.518 66 N HA 0.376 5.116 4.740 0.001 0.000 0.254 66 N C -1.102 174.382 175.510 -0.043 0.000 0.979 66 N CA -0.476 52.547 53.050 -0.047 0.000 0.930 66 N CB 1.359 39.785 38.487 -0.100 0.000 1.152 66 N HN 0.606 nan 8.380 nan 0.000 0.505 67 L N 2.644 123.847 121.223 -0.033 0.000 2.290 67 L HA 0.430 4.770 4.340 0.001 0.000 0.284 67 L C -0.169 176.661 176.870 -0.068 0.000 1.078 67 L CA 0.040 54.859 54.840 -0.033 0.000 0.815 67 L CB 0.401 42.447 42.059 -0.020 0.000 1.162 67 L HN 0.517 nan 8.230 nan 0.000 0.435 68 E N 5.212 125.359 120.200 -0.089 0.000 2.227 68 E HA 0.518 4.868 4.350 0.001 0.000 0.282 68 E C -0.659 175.823 176.600 -0.197 0.000 1.015 68 E CA -0.477 55.793 56.400 -0.216 0.000 0.823 68 E CB 1.024 30.499 29.700 -0.375 0.000 1.081 68 E HN 0.844 nan 8.360 nan 0.000 0.396 69 C N 0.311 119.490 119.300 -0.202 0.000 3.321 69 C HA 0.883 5.344 4.460 0.001 0.000 0.329 69 C C -0.021 174.909 174.990 -0.100 0.000 1.394 69 C CA -0.804 58.159 59.018 -0.093 0.000 1.291 69 C CB 0.467 28.201 27.740 -0.011 0.000 1.606 69 C HN 0.840 nan 8.230 nan 0.000 0.463 70 A N 0.469 123.274 122.820 -0.025 0.000 2.378 70 A HA 0.806 5.126 4.320 0.001 0.000 0.293 70 A C 0.264 177.808 177.584 -0.067 0.000 1.250 70 A CA -0.766 51.243 52.037 -0.046 0.000 0.915 70 A CB 0.202 19.200 19.000 -0.003 0.000 1.402 70 A HN 1.155 nan 8.150 nan 0.000 0.502 71 L N 0.714 121.870 121.223 -0.112 0.000 2.851 71 L HA 0.149 4.490 4.340 0.001 0.000 0.237 71 L C -0.047 176.783 176.870 -0.068 0.000 1.257 71 L CA -0.243 54.517 54.840 -0.134 0.000 1.061 71 L CB -1.443 40.424 42.059 -0.319 0.000 1.372 71 L HN 0.735 nan 8.230 nan 0.000 0.493 72 N N -2.672 116.008 118.700 -0.034 0.000 2.518 72 N HA 0.090 4.830 4.740 0.001 0.000 0.283 72 N C 0.307 175.813 175.510 -0.007 0.000 1.119 72 N CA -0.604 52.441 53.050 -0.009 0.000 0.983 72 N CB 0.958 39.443 38.487 -0.004 0.000 1.139 72 N HN -0.106 nan 8.380 nan 0.000 0.465 73 D N 0.790 121.191 120.400 0.002 0.000 2.123 73 D HA -0.230 4.410 4.640 0.001 0.000 0.196 73 D C 1.511 177.810 176.300 -0.002 0.000 0.992 73 D CA 1.660 55.661 54.000 0.001 0.000 0.833 73 D CB -0.214 40.589 40.800 0.006 0.000 0.954 73 D HN 0.904 nan 8.370 nan 0.000 0.455 74 E N 0.521 120.720 120.200 -0.002 0.000 2.058 74 E HA -0.190 4.161 4.350 0.001 0.000 0.194 74 E C 2.036 178.633 176.600 -0.006 0.000 0.997 74 E CA 0.867 57.265 56.400 -0.004 0.000 0.801 74 E CB -0.445 29.252 29.700 -0.005 0.000 0.746 74 E HN 0.198 nan 8.360 nan 0.000 0.450 75 I N 0.680 121.246 120.570 -0.007 0.000 2.500 75 I HA -0.058 4.112 4.170 0.001 0.000 0.252 75 I C 1.983 178.094 176.117 -0.009 0.000 1.142 75 I CA 0.838 62.134 61.300 -0.007 0.000 1.451 75 I CB -0.137 37.862 38.000 -0.001 0.000 1.093 75 I HN 0.176 nan 8.210 nan 0.000 0.430 76 L N 0.303 121.519 121.223 -0.011 0.000 2.046 76 L HA -0.220 4.120 4.340 0.001 0.000 0.208 76 L C 2.262 179.126 176.870 -0.010 0.000 1.077 76 L CA 1.258 56.090 54.840 -0.013 0.000 0.747 76 L CB -0.912 41.139 42.059 -0.013 0.000 0.896 76 L HN 0.258 nan 8.230 nan 0.000 0.432 77 N N 0.071 118.767 118.700 -0.007 0.000 2.120 77 N HA -0.192 4.549 4.740 0.001 0.000 0.188 77 N C 1.785 177.291 175.510 -0.008 0.000 1.024 77 N CA 1.106 54.152 53.050 -0.006 0.000 0.852 77 N CB -0.429 38.056 38.487 -0.003 0.000 1.003 77 N HN 0.125 nan 8.380 nan 0.000 0.424 78 L N 1.249 122.467 121.223 -0.008 0.000 2.012 78 L HA -0.131 4.209 4.340 0.001 0.000 0.210 78 L C 2.135 178.997 176.870 -0.013 0.000 1.073 78 L CA 1.671 56.506 54.840 -0.009 0.000 0.748 78 L CB -0.967 41.087 42.059 -0.009 0.000 0.891 78 L HN 0.157 nan 8.230 nan 0.000 0.431 79 A N -0.695 122.116 122.820 -0.015 0.000 1.883 79 A HA -0.217 4.103 4.320 0.001 0.000 0.217 79 A C 2.263 179.833 177.584 -0.024 0.000 1.186 79 A CA 2.133 54.158 52.037 -0.020 0.000 0.624 79 A CB -0.982 18.006 19.000 -0.020 0.000 0.822 79 A HN 0.490 nan 8.150 nan 0.000 0.444 80 L N -0.833 120.378 121.223 -0.019 0.000 2.083 80 L HA -0.208 4.133 4.340 0.001 0.000 0.209 80 L C 2.644 179.501 176.870 -0.021 0.000 1.083 80 L CA 1.944 56.772 54.840 -0.019 0.000 0.752 80 L CB -0.401 41.650 42.059 -0.013 0.000 0.899 80 L HN 0.486 nan 8.230 nan 0.000 0.433 81 K N 0.582 120.972 120.400 -0.018 0.000 2.031 81 K HA -0.117 4.203 4.320 0.001 0.000 0.205 81 K C 2.056 178.640 176.600 -0.025 0.000 1.049 81 K CA 1.189 57.465 56.287 -0.018 0.000 0.939 81 K CB 0.050 32.543 32.500 -0.011 0.000 0.717 81 K HN 0.220 nan 8.250 nan 0.000 0.438 82 L N 0.459 121.666 121.223 -0.027 0.000 2.307 82 L HA 0.072 4.413 4.340 0.001 0.000 0.211 82 L C 0.174 177.010 176.870 -0.057 0.000 1.099 82 L CA 0.255 55.074 54.840 -0.035 0.000 0.816 82 L CB -0.031 42.013 42.059 -0.024 0.000 0.952 82 L HN 0.143 nan 8.230 nan 0.000 0.455 83 K N -0.082 120.283 120.400 -0.060 0.000 3.585 83 K HA -0.120 4.200 4.320 0.001 0.000 0.275 83 K C -2.258 174.261 176.600 -0.136 0.000 1.026 83 K CA -0.267 55.967 56.287 -0.089 0.000 0.800 83 K CB -1.518 30.922 32.500 -0.099 0.000 1.401 83 K HN 0.223 nan 8.250 nan 0.000 0.453 84 P HA -0.091 nan 4.420 nan 0.000 0.270 84 P C 0.692 177.921 177.300 -0.119 0.000 1.227 84 P CA 0.229 63.287 63.100 -0.070 0.000 0.788 84 P CB 0.371 32.069 31.700 -0.003 0.000 0.926 85 H N -0.083 118.971 119.070 -0.026 0.000 2.387 85 H HA -0.007 4.550 4.556 0.001 0.000 0.299 85 H C 1.207 176.518 175.328 -0.029 0.000 1.090 85 H CA 1.241 57.276 56.048 -0.022 0.000 1.332 85 H CB 0.440 30.188 29.762 -0.022 0.000 1.386 85 H HN 0.347 nan 8.280 nan 0.000 0.516 86 R N 0.520 121.064 120.500 0.075 0.000 2.698 86 R HA 0.429 4.770 4.340 0.001 0.000 0.275 86 R C -1.841 174.443 176.300 -0.026 0.000 1.001 86 R CA -0.486 55.613 56.100 -0.001 0.000 0.896 86 R CB 2.401 32.655 30.300 -0.077 0.000 1.218 86 R HN -0.148 nan 8.270 nan 0.000 0.462 87 V N 2.592 122.486 119.914 -0.033 0.000 2.487 87 V HA 0.380 4.500 4.120 0.001 0.000 0.298 87 V C -0.494 175.569 176.094 -0.052 0.000 1.028 87 V CA -0.529 61.745 62.300 -0.043 0.000 0.860 87 V CB 2.107 33.912 31.823 -0.031 0.000 0.991 87 V HN 0.797 nan 8.190 nan 0.000 0.427 88 T N 6.745 121.252 114.554 -0.078 0.000 2.756 88 T HA 0.540 4.890 4.350 0.001 0.000 0.290 88 T C -0.209 174.439 174.700 -0.086 0.000 0.985 88 T CA -0.245 61.812 62.100 -0.072 0.000 0.955 88 T CB 0.552 69.359 68.868 -0.102 0.000 0.930 88 T HN 0.334 nan 8.240 nan 0.000 0.451 89 L N 4.676 125.876 121.223 -0.038 0.000 2.281 89 L HA 0.634 4.974 4.340 0.001 0.000 0.285 89 L C 0.249 177.100 176.870 -0.032 0.000 1.074 89 L CA -0.714 54.096 54.840 -0.050 0.000 0.817 89 L CB 0.714 42.757 42.059 -0.027 0.000 1.168 89 L HN 0.430 nan 8.230 nan 0.000 0.434 90 V N 2.100 121.952 119.914 -0.103 0.000 2.962 90 V HA 0.719 4.839 4.120 0.001 0.000 0.313 90 V C -2.668 173.391 176.094 -0.059 0.000 1.099 90 V CA -2.272 59.973 62.300 -0.093 0.000 0.971 90 V CB 2.003 33.620 31.823 -0.344 0.000 1.028 90 V HN 0.502 nan 8.190 nan 0.000 0.430 91 P HA 0.502 nan 4.420 nan 0.000 0.285 91 P C -0.487 176.829 177.300 0.027 0.000 1.259 91 P CA 0.036 63.144 63.100 0.014 0.000 0.794 91 P CB 2.307 34.035 31.700 0.047 0.000 0.940 92 E N 1.201 121.421 120.200 0.034 0.000 2.564 92 E HA 0.083 4.433 4.350 0.001 0.000 0.203 92 E C 0.128 176.747 176.600 0.031 0.000 0.867 92 E CA 0.065 56.493 56.400 0.046 0.000 1.250 92 E CB 0.317 30.051 29.700 0.056 0.000 1.215 92 E HN 0.446 nan 8.360 nan 0.000 0.566 93 K N 1.038 121.457 120.400 0.032 0.000 2.090 93 K HA 0.305 4.625 4.320 0.001 0.000 0.250 93 K C 0.799 177.433 176.600 0.056 0.000 1.004 93 K CA -0.456 55.855 56.287 0.041 0.000 0.919 93 K CB 1.395 33.925 32.500 0.051 0.000 1.045 93 K HN -0.086 nan 8.250 nan 0.000 0.471 94 R N 1.371 121.902 120.500 0.053 0.000 2.091 94 R HA -0.211 4.130 4.340 0.001 0.000 0.238 94 R C 1.147 177.490 176.300 0.072 0.000 1.136 94 R CA 1.934 58.066 56.100 0.054 0.000 0.959 94 R CB 0.010 30.334 30.300 0.041 0.000 0.856 94 R HN 0.590 nan 8.270 nan 0.000 0.437 95 E N 0.373 120.627 120.200 0.090 0.000 2.209 95 E HA -0.182 4.168 4.350 0.001 0.000 0.196 95 E C 1.455 178.202 176.600 0.245 0.000 0.993 95 E CA 1.634 58.107 56.400 0.121 0.000 0.819 95 E CB 0.067 29.840 29.700 0.122 0.000 0.745 95 E HN 0.571 nan 8.360 nan 0.000 0.477 96 E N -0.406 119.914 120.200 0.199 0.000 2.400 96 E HA 0.104 4.454 4.350 0.001 0.000 0.195 96 E C 0.132 176.790 176.600 0.096 0.000 1.012 96 E CA -0.135 56.353 56.400 0.147 0.000 0.875 96 E CB 0.373 30.078 29.700 0.009 0.000 0.859 96 E HN 0.170 nan 8.360 nan 0.000 0.498 97 L N 1.674 122.948 121.223 0.086 0.000 2.399 97 L HA 0.221 4.562 4.340 0.001 0.000 0.266 97 L C 0.575 177.486 176.870 0.068 0.000 1.114 97 L CA -0.419 54.464 54.840 0.070 0.000 0.804 97 L CB 1.188 43.285 42.059 0.063 0.000 1.146 97 L HN 0.058 nan 8.230 nan 0.000 0.451 98 T N -3.504 111.091 114.554 0.067 0.000 2.950 98 T HA 0.218 4.569 4.350 0.001 0.000 0.288 98 T C 1.073 175.821 174.700 0.080 0.000 1.035 98 T CA -0.068 62.070 62.100 0.064 0.000 1.028 98 T CB 1.545 70.446 68.868 0.056 0.000 1.109 98 T HN 0.734 nan 8.240 nan 0.000 0.514 99 T N -1.407 113.190 114.554 0.072 0.000 2.849 99 T HA -0.095 4.256 4.350 0.001 0.000 0.270 99 T C 1.318 176.100 174.700 0.137 0.000 1.066 99 T CA 1.361 63.512 62.100 0.085 0.000 1.130 99 T CB -0.527 68.376 68.868 0.057 0.000 0.864 99 T HN 0.762 nan 8.240 nan 0.000 0.481 100 E N 0.373 120.665 120.200 0.152 0.000 2.415 100 E HA 0.331 4.681 4.350 0.001 0.000 0.197 100 E C 1.640 178.533 176.600 0.487 0.000 1.007 100 E CA 0.297 56.865 56.400 0.279 0.000 0.890 100 E CB 0.246 30.001 29.700 0.092 0.000 0.891 100 E HN 0.698 nan 8.360 nan 0.000 0.496 101 G N 0.842 109.801 108.800 0.265 0.000 2.255 101 G HA2 -0.185 3.776 3.960 0.001 0.000 0.196 101 G HA3 -0.185 3.776 3.960 0.001 0.000 0.196 101 G C 0.549 175.467 174.900 0.030 0.000 0.998 101 G CA -0.342 44.850 45.100 0.153 0.000 0.656 101 G HN 0.444 nan 8.290 nan 0.000 0.490 102 G N -0.194 108.610 108.800 0.007 0.000 2.634 102 G HA2 0.590 4.550 3.960 0.001 0.000 0.255 102 G HA3 0.590 4.550 3.960 0.001 0.000 0.255 102 G C 0.213 175.116 174.900 0.005 0.000 1.205 102 G CA -0.058 44.960 45.100 -0.137 0.000 0.884 102 G HN 0.941 nan 8.290 nan 0.000 0.549 103 L N 0.100 121.334 121.223 0.019 0.000 2.485 103 L HA 0.218 4.559 4.340 0.001 0.000 0.275 103 L C 0.809 177.700 176.870 0.035 0.000 1.207 103 L CA -0.459 54.408 54.840 0.045 0.000 0.855 103 L CB 0.745 42.832 42.059 0.047 0.000 1.114 103 L HN 0.497 nan 8.230 nan 0.000 0.485 104 C N 6.472 125.807 119.300 0.058 0.000 2.540 104 C HA 0.224 4.684 4.460 0.001 0.000 0.377 104 C C 1.583 176.620 174.990 0.077 0.000 1.274 104 C CA -0.609 58.450 59.018 0.070 0.000 1.718 104 C CB -1.602 26.198 27.740 0.100 0.000 2.391 104 C HN 0.871 nan 8.230 nan 0.000 0.565 105 L N 4.756 126.010 121.223 0.051 0.000 2.599 105 L HA 0.070 4.410 4.340 0.001 0.000 0.230 105 L C 1.695 178.600 176.870 0.057 0.000 1.141 105 L CA 0.810 55.679 54.840 0.048 0.000 0.877 105 L CB -0.526 41.549 42.059 0.026 0.000 1.009 105 L HN 0.765 nan 8.230 nan 0.000 0.447 106 N N -1.665 117.071 118.700 0.060 0.000 2.336 106 N HA -0.045 4.695 4.740 0.001 0.000 0.189 106 N C 0.449 175.999 175.510 0.066 0.000 1.113 106 N CA -0.203 52.875 53.050 0.048 0.000 0.858 106 N CB 0.054 38.554 38.487 0.022 0.000 0.970 106 N HN 0.284 nan 8.380 nan 0.000 0.471 107 H N 0.464 119.540 119.070 0.010 0.000 3.064 107 H HA 0.046 4.602 4.556 0.000 0.000 0.329 107 H C 1.299 176.632 175.328 0.009 0.000 1.020 107 H CA 0.186 56.240 56.048 0.010 0.000 1.402 107 H CB 0.796 30.565 29.762 0.013 0.000 1.379 107 H HN 0.178 nan 8.280 nan 0.000 0.594 108 A N 4.920 127.649 122.820 -0.152 0.000 1.908 108 A HA -0.184 4.137 4.320 0.001 0.000 0.218 108 A C 1.978 179.637 177.584 0.126 0.000 1.181 108 A CA 1.713 53.737 52.037 -0.021 0.000 0.627 108 A CB -0.222 18.714 19.000 -0.108 0.000 0.818 108 A HN 0.847 nan 8.150 nan 0.000 0.445 109 K N -0.861 119.742 120.400 0.338 0.000 2.459 109 K HA 0.090 4.410 4.320 0.001 0.000 0.193 109 K C 1.594 178.274 176.600 0.134 0.000 1.030 109 K CA 0.284 56.707 56.287 0.227 0.000 1.026 109 K CB -0.129 32.502 32.500 0.219 0.000 0.809 109 K HN 0.384 nan 8.250 nan 0.000 0.504 110 L N 2.090 123.406 121.223 0.155 0.000 1.994 110 L HA -0.189 4.151 4.340 0.001 0.000 0.208 110 L C 2.227 179.122 176.870 0.042 0.000 1.071 110 L CA 1.909 56.784 54.840 0.058 0.000 0.745 110 L CB -0.396 41.705 42.059 0.070 0.000 0.892 110 L HN -0.000 nan 8.230 nan 0.000 0.431 111 K N -1.174 119.256 120.400 0.049 0.000 2.026 111 K HA -0.272 4.049 4.320 0.001 0.000 0.208 111 K C 2.243 178.859 176.600 0.027 0.000 1.048 111 K CA 1.799 58.106 56.287 0.033 0.000 0.929 111 K CB -0.179 32.339 32.500 0.031 0.000 0.713 111 K HN 0.347 nan 8.250 nan 0.000 0.439 112 Q N 0.523 120.341 119.800 0.030 0.000 2.172 112 Q HA -0.015 4.325 4.340 0.001 0.000 0.200 112 Q C 1.769 177.779 176.000 0.017 0.000 0.964 112 Q CA 1.749 57.565 55.803 0.022 0.000 0.855 112 Q CB -0.078 28.674 28.738 0.024 0.000 0.918 112 Q HN 0.281 nan 8.270 nan 0.000 0.444 113 S N 0.240 115.950 115.700 0.016 0.000 2.359 113 S HA -0.162 4.309 4.470 0.001 0.000 0.224 113 S C 1.840 176.442 174.600 0.003 0.000 1.035 113 S CA 1.522 59.724 58.200 0.003 0.000 1.018 113 S CB -0.422 62.772 63.200 -0.012 0.000 0.876 113 S HN 0.452 nan 8.310 nan 0.000 0.448 114 I N 1.587 122.162 120.570 0.008 0.000 2.163 114 I HA -0.239 3.931 4.170 0.001 0.000 0.243 114 I C 2.584 178.709 176.117 0.012 0.000 1.085 114 I CA 1.403 62.710 61.300 0.012 0.000 1.347 114 I CB -0.473 37.538 38.000 0.018 0.000 1.044 114 I HN 0.349 nan 8.210 nan 0.000 0.408 115 E N 0.827 121.034 120.200 0.013 0.000 2.058 115 E HA -0.260 4.091 4.350 0.001 0.000 0.194 115 E C 2.202 178.807 176.600 0.008 0.000 0.997 115 E CA 1.280 57.687 56.400 0.011 0.000 0.801 115 E CB -0.106 29.601 29.700 0.011 0.000 0.746 115 E HN 0.423 nan 8.360 nan 0.000 0.450 116 K N 0.548 120.952 120.400 0.006 0.000 2.032 116 K HA -0.162 4.159 4.320 0.001 0.000 0.209 116 K C 2.258 178.858 176.600 0.000 0.000 1.048 116 K CA 1.103 57.392 56.287 0.003 0.000 0.927 116 K CB -0.178 32.323 32.500 0.001 0.000 0.712 116 K HN 0.104 nan 8.250 nan 0.000 0.441 117 L N 0.911 122.135 121.223 0.000 0.000 2.005 117 L HA -0.223 4.117 4.340 0.001 0.000 0.207 117 L C 2.571 179.443 176.870 0.002 0.000 1.072 117 L CA 1.374 56.213 54.840 -0.002 0.000 0.744 117 L CB -0.405 41.653 42.059 -0.001 0.000 0.895 117 L HN 0.236 nan 8.230 nan 0.000 0.433 118 Q N -0.379 119.426 119.800 0.008 0.000 2.124 118 Q HA -0.236 4.104 4.340 0.001 0.000 0.202 118 Q C 2.008 178.012 176.000 0.007 0.000 0.977 118 Q CA 1.539 57.349 55.803 0.012 0.000 0.850 118 Q CB -0.367 28.381 28.738 0.017 0.000 0.901 118 Q HN 0.516 nan 8.270 nan 0.000 0.429 119 N N 0.373 119.076 118.700 0.004 0.000 2.205 119 N HA -0.141 4.599 4.740 0.001 0.000 0.186 119 N C 1.113 176.621 175.510 -0.002 0.000 1.015 119 N CA 1.059 54.110 53.050 0.002 0.000 0.862 119 N CB 0.057 38.545 38.487 0.002 0.000 0.986 119 N HN 0.176 nan 8.380 nan 0.000 0.429 120 A N 0.461 123.278 122.820 -0.005 0.000 2.302 120 A HA 0.112 4.432 4.320 0.001 0.000 0.219 120 A C 0.303 177.878 177.584 -0.015 0.000 1.243 120 A CA -0.121 51.909 52.037 -0.012 0.000 0.856 120 A CB -0.039 18.951 19.000 -0.016 0.000 0.893 120 A HN 0.450 nan 8.150 nan 0.000 0.491 121 N N -1.060 117.636 118.700 -0.007 0.000 2.776 121 N HA -0.145 4.595 4.740 0.001 0.000 0.250 121 N C -0.441 175.065 175.510 -0.007 0.000 1.112 121 N CA 1.111 54.159 53.050 -0.004 0.000 0.733 121 N CB -1.613 36.868 38.487 -0.009 0.000 1.097 121 N HN 0.629 nan 8.380 nan 0.000 0.558 122 I N 0.980 121.547 120.570 -0.006 0.000 2.342 122 I HA 0.108 4.278 4.170 0.001 0.000 0.291 122 I C 1.156 177.285 176.117 0.020 0.000 1.010 122 I CA -0.415 60.882 61.300 -0.004 0.000 1.308 122 I CB 1.169 39.160 38.000 -0.014 0.000 1.400 122 I HN -0.015 nan 8.210 nan 0.000 0.488 123 E N 4.832 125.055 120.200 0.038 0.000 2.414 123 E HA 0.184 4.534 4.350 0.001 0.000 0.263 123 E C -1.189 175.442 176.600 0.051 0.000 1.000 123 E CA -0.153 56.287 56.400 0.067 0.000 0.914 123 E CB 1.051 30.807 29.700 0.094 0.000 0.948 123 E HN 0.304 nan 8.360 nan 0.000 0.444 124 V N 3.340 123.299 119.914 0.076 0.000 2.448 124 V HA 0.252 4.372 4.120 0.001 0.000 0.295 124 V C -0.119 176.040 176.094 0.108 0.000 1.025 124 V CA -0.537 61.800 62.300 0.061 0.000 0.859 124 V CB 1.724 33.575 31.823 0.048 0.000 0.988 124 V HN 0.567 nan 8.190 nan 0.000 0.431 125 S N 5.174 120.917 115.700 0.072 0.000 2.482 125 S HA 0.770 5.240 4.470 0.001 0.000 0.303 125 S C -0.907 173.749 174.600 0.093 0.000 1.091 125 S CA -0.605 57.667 58.200 0.119 0.000 1.057 125 S CB 0.916 64.135 63.200 0.031 0.000 1.031 125 S HN 0.572 nan 8.310 nan 0.000 0.485 126 L N 4.557 125.850 121.223 0.116 0.000 2.287 126 L HA 0.519 4.859 4.340 0.001 0.000 0.287 126 L C -0.645 176.305 176.870 0.133 0.000 1.022 126 L CA -0.778 54.119 54.840 0.095 0.000 0.814 126 L CB 1.089 43.184 42.059 0.060 0.000 1.217 126 L HN 0.655 nan 8.230 nan 0.000 0.420 127 F N 6.415 126.356 119.950 -0.015 0.000 2.444 127 F HA 0.530 5.058 4.527 0.001 0.000 0.360 127 F C 0.042 175.839 175.800 -0.005 0.000 1.106 127 F CA -0.695 57.294 58.000 -0.018 0.000 1.170 127 F CB 0.333 39.290 39.000 -0.072 0.000 1.113 127 F HN 0.290 nan 8.300 nan 0.000 0.521 128 I N 2.699 122.956 120.570 -0.521 0.000 2.828 128 I HA 0.508 4.679 4.170 0.001 0.000 0.302 128 I C -0.764 175.145 176.117 -0.347 0.000 1.101 128 I CA -1.326 59.770 61.300 -0.340 0.000 1.031 128 I CB 1.707 39.628 38.000 -0.130 0.000 1.231 128 I HN 0.295 nan 8.210 nan 0.000 0.427 129 N N 3.989 122.591 118.700 -0.164 0.000 2.395 129 N HA 0.152 4.893 4.740 0.001 0.000 0.246 129 N C -2.272 173.205 175.510 -0.055 0.000 1.246 129 N CA -0.999 52.022 53.050 -0.049 0.000 0.879 129 N CB 0.052 38.538 38.487 -0.002 0.000 1.098 129 N HN 0.511 nan 8.380 nan 0.000 0.444 130 P HA 0.052 nan 4.420 nan 0.000 0.244 130 P C -0.736 176.543 177.300 -0.035 0.000 1.769 130 P CA -0.175 62.904 63.100 -0.035 0.000 1.102 130 P CB -0.298 31.384 31.700 -0.029 0.000 1.937 131 S N 1.879 117.559 115.700 -0.033 0.000 2.513 131 S HA 0.370 4.840 4.470 0.001 0.000 0.299 131 S C 1.072 175.656 174.600 -0.025 0.000 1.087 131 S CA -0.830 57.353 58.200 -0.029 0.000 1.012 131 S CB 1.297 64.482 63.200 -0.026 0.000 1.044 131 S HN 0.078 nan 8.310 nan 0.000 0.485 132 L N 1.800 123.009 121.223 -0.023 0.000 2.079 132 L HA -0.084 4.256 4.340 0.001 0.000 0.210 132 L C 2.762 179.622 176.870 -0.017 0.000 1.081 132 L CA 1.473 56.301 54.840 -0.020 0.000 0.752 132 L CB -0.574 41.473 42.059 -0.019 0.000 0.896 132 L HN 0.800 nan 8.230 nan 0.000 0.433 133 E N 0.115 120.306 120.200 -0.015 0.000 2.058 133 E HA -0.234 4.116 4.350 0.001 0.000 0.194 133 E C 1.781 178.375 176.600 -0.010 0.000 0.997 133 E CA 1.451 57.845 56.400 -0.011 0.000 0.801 133 E CB -0.013 29.681 29.700 -0.010 0.000 0.746 133 E HN 0.468 nan 8.360 nan 0.000 0.450 134 D N 0.363 120.755 120.400 -0.014 0.000 2.144 134 D HA -0.115 4.525 4.640 0.001 0.000 0.200 134 D C 1.983 178.275 176.300 -0.013 0.000 0.978 134 D CA 0.715 54.707 54.000 -0.013 0.000 0.833 134 D CB -0.097 40.690 40.800 -0.023 0.000 0.961 134 D HN 0.224 nan 8.370 nan 0.000 0.470 135 I N 1.115 121.676 120.570 -0.016 0.000 2.226 135 I HA -0.227 3.943 4.170 0.001 0.000 0.245 135 I C 2.243 178.354 176.117 -0.011 0.000 1.100 135 I CA 1.115 62.406 61.300 -0.015 0.000 1.374 135 I CB -0.196 37.792 38.000 -0.020 0.000 1.057 135 I HN -0.012 nan 8.210 nan 0.000 0.413 136 E N 0.700 120.893 120.200 -0.011 0.000 2.072 136 E HA -0.257 4.093 4.350 0.001 0.000 0.191 136 E C 2.074 178.672 176.600 -0.004 0.000 0.985 136 E CA 0.977 57.372 56.400 -0.009 0.000 0.801 136 E CB -0.032 29.662 29.700 -0.009 0.000 0.750 136 E HN 0.198 nan 8.360 nan 0.000 0.452 137 K N 0.972 121.371 120.400 -0.002 0.000 2.097 137 K HA -0.085 4.236 4.320 0.001 0.000 0.206 137 K C 2.109 178.713 176.600 0.006 0.000 1.049 137 K CA 1.340 57.629 56.287 0.003 0.000 0.933 137 K CB -0.160 32.344 32.500 0.006 0.000 0.717 137 K HN -0.105 nan 8.250 nan 0.000 0.442 138 S N 0.399 116.103 115.700 0.006 0.000 2.382 138 S HA -0.142 4.328 4.470 0.001 0.000 0.228 138 S C 1.719 176.325 174.600 0.010 0.000 1.027 138 S CA 1.534 59.741 58.200 0.012 0.000 0.991 138 S CB -0.324 62.884 63.200 0.012 0.000 0.823 138 S HN 0.300 nan 8.310 nan 0.000 0.469 139 K N 1.882 122.283 120.400 0.001 0.000 2.057 139 K HA 0.020 4.341 4.320 0.001 0.000 0.207 139 K C 1.705 178.306 176.600 0.001 0.000 1.049 139 K CA 1.200 57.486 56.287 -0.003 0.000 0.931 139 K CB -0.559 31.936 32.500 -0.009 0.000 0.714 139 K HN 0.184 nan 8.250 nan 0.000 0.440 140 I N 0.964 121.536 120.570 0.003 0.000 2.286 140 I HA -0.208 3.963 4.170 0.001 0.000 0.248 140 I C 1.918 178.041 176.117 0.009 0.000 1.115 140 I CA 1.247 62.549 61.300 0.004 0.000 1.392 140 I CB -0.825 37.178 38.000 0.004 0.000 1.065 140 I HN 0.177 nan 8.210 nan 0.000 0.418 141 L N 0.115 121.346 121.223 0.012 0.000 2.610 141 L HA -0.067 4.273 4.340 0.001 0.000 0.232 141 L C 0.818 177.698 176.870 0.018 0.000 1.149 141 L CA 0.379 55.229 54.840 0.017 0.000 0.872 141 L CB -0.326 41.746 42.059 0.021 0.000 0.992 141 L HN 0.260 nan 8.230 nan 0.000 0.447 142 K N -1.424 118.985 120.400 0.015 0.000 3.379 142 K HA -0.152 4.169 4.320 0.001 0.000 0.300 142 K C 0.430 177.045 176.600 0.025 0.000 1.302 142 K CA 0.416 56.712 56.287 0.016 0.000 0.877 142 K CB -1.936 30.573 32.500 0.015 0.000 1.343 142 K HN 0.333 nan 8.250 nan 0.000 0.488 143 A N 1.092 123.931 122.820 0.031 0.000 2.540 143 A HA 0.067 4.387 4.320 0.001 0.000 0.239 143 A C 1.190 178.805 177.584 0.051 0.000 1.061 143 A CA 0.384 52.453 52.037 0.052 0.000 0.758 143 A CB 0.298 19.335 19.000 0.061 0.000 0.991 143 A HN 0.357 nan 8.150 nan 0.000 0.502 144 Q N 0.577 120.429 119.800 0.087 0.000 2.212 144 Q HA 0.200 4.541 4.340 0.001 0.000 0.199 144 Q C -0.553 175.465 176.000 0.031 0.000 0.950 144 Q CA 1.085 56.929 55.803 0.069 0.000 0.863 144 Q CB 0.163 28.983 28.738 0.137 0.000 0.944 144 Q HN 0.742 nan 8.270 nan 0.000 0.465 145 F N -0.263 119.694 119.950 0.013 0.000 2.561 145 F HA 0.496 5.024 4.527 0.001 0.000 0.321 145 F C -0.533 175.277 175.800 0.018 0.000 1.065 145 F CA -1.484 56.526 58.000 0.016 0.000 0.934 145 F CB 1.615 40.629 39.000 0.022 0.000 1.215 145 F HN -0.160 nan 8.300 nan 0.000 0.471 146 I N -0.519 120.197 120.570 0.243 0.000 2.785 146 I HA 0.648 4.819 4.170 0.001 0.000 0.302 146 I C -1.370 174.883 176.117 0.226 0.000 1.069 146 I CA -0.749 60.655 61.300 0.173 0.000 1.045 146 I CB 2.262 40.304 38.000 0.069 0.000 1.236 146 I HN 0.568 nan 8.210 nan 0.000 0.429 147 E N 5.269 125.577 120.200 0.180 0.000 2.216 147 E HA 0.476 4.827 4.350 0.001 0.000 0.260 147 E C -1.562 175.097 176.600 0.098 0.000 0.880 147 E CA -0.726 55.802 56.400 0.213 0.000 0.765 147 E CB 1.670 31.561 29.700 0.318 0.000 1.174 147 E HN 0.676 nan 8.360 nan 0.000 0.417 148 L N 4.312 125.580 121.223 0.075 0.000 2.367 148 L HA 0.200 4.540 4.340 0.001 0.000 0.275 148 L C 0.699 177.616 176.870 0.078 0.000 1.129 148 L CA -0.371 54.471 54.840 0.003 0.000 0.839 148 L CB 0.528 42.596 42.059 0.014 0.000 1.133 148 L HN 0.564 nan 8.230 nan 0.000 0.453 149 H N 2.808 121.753 119.070 -0.209 0.000 3.086 149 H HA 0.015 4.572 4.556 0.001 0.000 0.265 149 H C 0.580 175.997 175.328 0.148 0.000 1.092 149 H CA -0.351 55.672 56.048 -0.043 0.000 1.487 149 H CB 0.750 30.374 29.762 -0.230 0.000 1.514 149 H HN 0.765 nan 8.280 nan 0.000 0.497 150 T N 0.869 115.618 114.554 0.325 0.000 3.188 150 T HA 0.078 4.429 4.350 0.001 0.000 0.250 150 T C 2.012 176.824 174.700 0.187 0.000 1.077 150 T CA 0.075 62.299 62.100 0.208 0.000 0.967 150 T CB 0.329 69.323 68.868 0.211 0.000 1.006 150 T HN 0.651 nan 8.240 nan 0.000 0.552 151 G N 1.452 110.259 108.800 0.011 0.000 2.440 151 G HA2 -0.229 3.731 3.960 0.001 0.000 0.218 151 G HA3 -0.229 3.731 3.960 0.001 0.000 0.218 151 G C 1.489 176.297 174.900 -0.154 0.000 1.154 151 G CA 0.610 45.701 45.100 -0.016 0.000 0.767 151 G HN 0.623 nan 8.290 nan 0.000 0.552 152 H N -1.445 117.565 119.070 -0.101 0.000 2.403 152 H HA -0.044 4.513 4.556 0.001 0.000 0.298 152 H C 2.221 177.602 175.328 0.088 0.000 1.059 152 H CA 1.152 57.202 56.048 0.004 0.000 1.363 152 H CB -0.333 29.411 29.762 -0.029 0.000 1.410 152 H HN 0.465 nan 8.280 nan 0.000 0.528 153 Y N 2.227 122.613 120.300 0.143 0.000 2.081 153 Y HA -0.290 4.260 4.550 0.001 0.000 0.280 153 Y C 2.696 178.750 175.900 0.258 0.000 1.163 153 Y CA 1.744 59.953 58.100 0.182 0.000 1.135 153 Y CB -0.511 38.009 38.460 0.101 0.000 0.970 153 Y HN 0.126 nan 8.280 nan 0.000 0.498 154 A N 0.779 123.613 122.820 0.024 0.000 1.858 154 A HA -0.235 4.085 4.320 0.001 0.000 0.216 154 A C 2.119 179.692 177.584 -0.018 0.000 1.190 154 A CA 1.948 53.965 52.037 -0.034 0.000 0.617 154 A CB -0.951 18.089 19.000 0.066 0.000 0.827 154 A HN 0.635 nan 8.150 nan 0.000 0.443 155 N N 0.115 118.824 118.700 0.015 0.000 2.149 155 N HA -0.110 4.630 4.740 0.001 0.000 0.188 155 N C 1.677 177.195 175.510 0.014 0.000 1.019 155 N CA 1.382 54.445 53.050 0.022 0.000 0.857 155 N CB -0.523 37.984 38.487 0.033 0.000 0.997 155 N HN 0.518 nan 8.380 nan 0.000 0.426 156 L N 0.200 121.444 121.223 0.036 0.000 2.017 156 L HA -0.182 4.158 4.340 0.001 0.000 0.208 156 L C 2.512 179.322 176.870 -0.101 0.000 1.073 156 L CA 1.176 56.032 54.840 0.027 0.000 0.745 156 L CB -0.615 41.558 42.059 0.190 0.000 0.894 156 L HN 0.336 nan 8.230 nan 0.000 0.432 157 H N 0.804 119.775 119.070 -0.166 0.000 2.319 157 H HA -0.164 4.392 4.556 0.001 0.000 0.299 157 H C 2.022 177.305 175.328 -0.076 0.000 1.092 157 H CA 2.034 57.980 56.048 -0.170 0.000 1.302 157 H CB 0.068 29.730 29.762 -0.166 0.000 1.373 157 H HN 0.335 nan 8.280 nan 0.000 0.497 158 N N 0.739 119.502 118.700 0.106 0.000 2.104 158 N HA -0.132 4.608 4.740 0.001 0.000 0.190 158 N C 2.069 177.552 175.510 -0.045 0.000 1.024 158 N CA 1.426 54.518 53.050 0.070 0.000 0.853 158 N CB -0.687 37.828 38.487 0.047 0.000 1.008 158 N HN 0.429 nan 8.380 nan 0.000 0.424 159 A N 0.645 123.398 122.820 -0.112 0.000 1.930 159 A HA 0.013 4.333 4.320 0.001 0.000 0.217 159 A C 2.354 179.768 177.584 -0.283 0.000 1.175 159 A CA 0.821 52.765 52.037 -0.155 0.000 0.627 159 A CB -0.536 18.385 19.000 -0.132 0.000 0.815 159 A HN 0.209 nan 8.150 nan 0.000 0.443 160 L N -2.594 118.321 121.223 -0.513 0.000 2.162 160 L HA 0.032 4.372 4.340 0.001 0.000 0.205 160 L C 1.309 177.583 176.870 -0.993 0.000 1.086 160 L CA 0.901 55.182 54.840 -0.932 0.000 0.778 160 L CB -0.071 41.003 42.059 -1.643 0.000 0.928 160 L HN 0.424 nan 8.230 nan 0.000 0.446 161 F N -1.605 118.153 119.950 -0.320 0.000 2.688 161 F HA 0.199 4.727 4.527 0.001 0.000 0.310 161 F C 1.030 176.772 175.800 -0.098 0.000 1.098 161 F CA -0.464 57.386 58.000 -0.249 0.000 1.228 161 F CB 0.101 38.840 39.000 -0.435 0.000 1.042 161 F HN -0.063 nan 8.300 nan 0.000 0.557 162 S N -0.237 115.489 115.700 0.044 0.000 2.851 162 S HA 0.305 4.775 4.470 0.001 0.000 0.317 162 S C 0.590 175.225 174.600 0.059 0.000 1.144 162 S CA -0.510 57.728 58.200 0.064 0.000 0.862 162 S CB 1.014 64.259 63.200 0.076 0.000 1.259 162 S HN 0.151 nan 8.310 nan 0.000 0.564 163 N N 0.069 118.818 118.700 0.082 0.000 2.322 163 N HA 0.045 4.785 4.740 0.001 0.000 0.194 163 N C 1.231 176.840 175.510 0.165 0.000 1.126 163 N CA 0.067 53.208 53.050 0.152 0.000 0.845 163 N CB -0.442 38.102 38.487 0.096 0.000 0.976 163 N HN 0.613 nan 8.380 nan 0.000 0.475 164 I N 1.846 122.471 120.570 0.091 0.000 2.335 164 I HA -0.242 3.928 4.170 0.001 0.000 0.251 164 I C 2.094 178.246 176.117 0.059 0.000 1.129 164 I CA 1.151 62.505 61.300 0.089 0.000 1.402 164 I CB -0.181 37.858 38.000 0.064 0.000 1.069 164 I HN 0.276 nan 8.210 nan 0.000 0.424 165 S N -1.003 114.680 115.700 -0.029 0.000 2.507 165 S HA -0.155 4.315 4.470 0.001 0.000 0.235 165 S C 1.643 176.096 174.600 -0.245 0.000 0.988 165 S CA 0.830 58.938 58.200 -0.155 0.000 0.944 165 S CB -0.731 62.316 63.200 -0.255 0.000 0.762 165 S HN 0.586 nan 8.310 nan 0.000 0.526 166 H N 1.741 120.819 119.070 0.013 0.000 2.529 166 H HA 0.254 4.810 4.556 0.001 0.000 0.277 166 H C 0.829 176.173 175.328 0.027 0.000 1.004 166 H CA 0.804 56.859 56.048 0.012 0.000 1.167 166 H CB 0.110 29.877 29.762 0.008 0.000 1.445 166 H HN 0.668 nan 8.280 nan 0.000 0.554 167 T N -3.535 111.092 114.554 0.122 0.000 2.927 167 T HA 0.557 4.908 4.350 0.001 0.000 0.286 167 T C 1.450 176.165 174.700 0.026 0.000 1.040 167 T CA -0.337 61.840 62.100 0.130 0.000 1.010 167 T CB 2.020 71.051 68.868 0.272 0.000 1.177 167 T HN 0.007 nan 8.240 nan 0.000 0.546 168 A N -0.160 122.598 122.820 -0.102 0.000 2.178 168 A HA 0.182 4.502 4.320 0.001 0.000 0.218 168 A C 1.252 178.541 177.584 -0.492 0.000 1.157 168 A CA 0.699 52.532 52.037 -0.341 0.000 0.689 168 A CB -1.127 17.579 19.000 -0.489 0.000 0.787 168 A HN 0.746 nan 8.150 nan 0.000 0.465 169 F N -0.032 119.930 119.950 0.019 0.000 2.765 169 F HA 0.412 4.939 4.527 0.001 0.000 0.302 169 F C 1.469 177.274 175.800 0.009 0.000 1.111 169 F CA -0.281 57.730 58.000 0.019 0.000 1.359 169 F CB -0.372 38.643 39.000 0.025 0.000 1.097 169 F HN 0.173 nan 8.300 nan 0.000 0.577 170 A N 1.414 124.286 122.820 0.087 0.000 2.531 170 A HA 0.292 4.613 4.320 0.001 0.000 0.236 170 A C 0.040 177.642 177.584 0.029 0.000 1.062 170 A CA -0.117 51.943 52.037 0.039 0.000 0.760 170 A CB -0.056 18.935 19.000 -0.015 0.000 0.995 170 A HN 0.328 nan 8.150 nan 0.000 0.501 171 L N 3.289 124.528 121.223 0.027 0.000 2.265 171 L HA 0.206 4.547 4.340 0.001 0.000 0.288 171 L C 1.252 178.129 176.870 0.011 0.000 1.058 171 L CA -0.467 54.392 54.840 0.031 0.000 0.809 171 L CB 1.153 43.238 42.059 0.043 0.000 1.179 171 L HN 0.906 nan 8.230 nan 0.000 0.429 172 K N 1.962 122.369 120.400 0.011 0.000 2.063 172 K HA -0.210 4.110 4.320 0.001 0.000 0.208 172 K C 1.465 178.069 176.600 0.006 0.000 1.048 172 K CA 1.727 58.015 56.287 0.002 0.000 0.928 172 K CB 0.095 32.597 32.500 0.005 0.000 0.713 172 K HN 0.603 nan 8.250 nan 0.000 0.442 173 E N 0.984 121.196 120.200 0.020 0.000 2.209 173 E HA -0.146 4.205 4.350 0.001 0.000 0.196 173 E C 1.342 177.952 176.600 0.018 0.000 0.993 173 E CA 0.887 57.303 56.400 0.026 0.000 0.819 173 E CB -0.160 29.568 29.700 0.048 0.000 0.745 173 E HN 0.266 nan 8.360 nan 0.000 0.477 174 L N 1.004 122.233 121.223 0.010 0.000 2.653 174 L HA 0.128 4.469 4.340 0.001 0.000 0.232 174 L C 0.447 177.298 176.870 -0.031 0.000 1.169 174 L CA -0.203 54.633 54.840 -0.008 0.000 0.951 174 L CB -0.022 42.031 42.059 -0.010 0.000 1.181 174 L HN -0.026 nan 8.230 nan 0.000 0.460 175 D N 1.760 122.143 120.400 -0.028 0.000 2.551 175 D HA 0.169 4.809 4.640 0.001 0.000 0.223 175 D C -0.077 176.202 176.300 -0.034 0.000 1.144 175 D CA 0.317 54.292 54.000 -0.041 0.000 1.025 175 D CB 0.179 40.958 40.800 -0.036 0.000 1.085 175 D HN 0.281 nan 8.370 nan 0.000 0.506 176 Q N 0.758 120.534 119.800 -0.039 0.000 2.553 176 Q HA 0.243 4.583 4.340 0.001 0.000 0.293 176 Q C -0.709 175.265 176.000 -0.042 0.000 1.038 176 Q CA -1.182 54.602 55.803 -0.032 0.000 0.777 176 Q CB 1.598 30.323 28.738 -0.021 0.000 1.487 176 Q HN 0.390 nan 8.270 nan 0.000 0.426 177 D N 0.572 120.952 120.400 -0.034 0.000 2.362 177 D HA -0.008 4.633 4.640 0.001 0.000 0.242 177 D C 0.389 176.660 176.300 -0.050 0.000 1.132 177 D CA -0.041 53.936 54.000 -0.040 0.000 0.907 177 D CB 1.089 41.872 40.800 -0.028 0.000 1.195 177 D HN 0.442 nan 8.370 nan 0.000 0.429 178 K N 1.199 121.561 120.400 -0.063 0.000 2.113 178 K HA -0.196 4.125 4.320 0.001 0.000 0.208 178 K C 1.816 178.378 176.600 -0.064 0.000 1.047 178 K CA 1.266 57.500 56.287 -0.088 0.000 0.928 178 K CB 0.064 32.507 32.500 -0.095 0.000 0.716 178 K HN 0.415 nan 8.250 nan 0.000 0.446 179 K N -0.452 119.926 120.400 -0.036 0.000 2.026 179 K HA -0.102 4.219 4.320 0.001 0.000 0.208 179 K C 2.136 178.733 176.600 -0.004 0.000 1.048 179 K CA 1.891 58.169 56.287 -0.015 0.000 0.929 179 K CB -0.176 32.320 32.500 -0.007 0.000 0.713 179 K HN 0.164 nan 8.250 nan 0.000 0.439 180 T N 2.238 116.787 114.554 -0.007 0.000 2.708 180 T HA -0.117 4.234 4.350 0.001 0.000 0.266 180 T C 1.924 176.629 174.700 0.010 0.000 1.037 180 T CA 1.070 63.172 62.100 0.003 0.000 1.146 180 T CB -0.238 68.628 68.868 -0.003 0.000 0.865 180 T HN 0.105 nan 8.240 nan 0.000 0.435 181 L N 0.746 121.961 121.223 -0.013 0.000 2.012 181 L HA -0.179 4.161 4.340 0.001 0.000 0.210 181 L C 2.915 179.801 176.870 0.026 0.000 1.073 181 L CA 1.395 56.225 54.840 -0.016 0.000 0.748 181 L CB -0.550 41.457 42.059 -0.086 0.000 0.891 181 L HN 0.242 nan 8.230 nan 0.000 0.431 182 Q N 0.212 120.015 119.800 0.004 0.000 2.084 182 Q HA -0.160 4.181 4.340 0.001 0.000 0.202 182 Q C 2.164 178.260 176.000 0.160 0.000 0.978 182 Q CA 2.039 57.886 55.803 0.073 0.000 0.844 182 Q CB -0.262 28.489 28.738 0.021 0.000 0.898 182 Q HN 0.423 nan 8.270 nan 0.000 0.426 183 A N 0.216 123.092 122.820 0.093 0.000 1.883 183 A HA -0.269 4.052 4.320 0.001 0.000 0.217 183 A C 2.057 179.695 177.584 0.089 0.000 1.186 183 A CA 1.791 53.877 52.037 0.081 0.000 0.624 183 A CB -0.679 18.349 19.000 0.046 0.000 0.822 183 A HN 0.584 nan 8.150 nan 0.000 0.444 184 Q N -1.873 117.982 119.800 0.092 0.000 2.084 184 Q HA -0.169 4.171 4.340 0.001 0.000 0.202 184 Q C 1.936 178.022 176.000 0.143 0.000 0.978 184 Q CA 1.616 57.474 55.803 0.092 0.000 0.844 184 Q CB -0.341 28.446 28.738 0.081 0.000 0.898 184 Q HN 0.745 nan 8.270 nan 0.000 0.426 185 F N 1.921 121.900 119.950 0.049 0.000 2.069 185 F HA -0.212 4.316 4.527 0.001 0.000 0.298 185 F C 1.863 177.750 175.800 0.145 0.000 1.113 185 F CA 1.764 59.822 58.000 0.097 0.000 1.214 185 F CB -0.085 38.959 39.000 0.074 0.000 0.978 185 F HN 0.008 nan 8.300 nan 0.000 0.474 186 E N 0.114 120.327 120.200 0.022 0.000 2.077 186 E HA -0.246 4.104 4.350 0.001 0.000 0.193 186 E C 2.282 178.830 176.600 -0.088 0.000 0.989 186 E CA 1.249 57.604 56.400 -0.076 0.000 0.800 186 E CB -0.279 29.459 29.700 0.063 0.000 0.746 186 E HN 0.265 nan 8.360 nan 0.000 0.452 187 K N 1.101 121.485 120.400 -0.027 0.000 2.057 187 K HA -0.238 4.082 4.320 0.001 0.000 0.207 187 K C 2.033 178.609 176.600 -0.041 0.000 1.049 187 K CA 1.477 57.750 56.287 -0.024 0.000 0.931 187 K CB 0.020 32.520 32.500 -0.000 0.000 0.714 187 K HN -0.043 nan 8.250 nan 0.000 0.440 188 E N 0.770 120.951 120.200 -0.031 0.000 2.072 188 E HA -0.159 4.191 4.350 0.001 0.000 0.191 188 E C 1.912 178.484 176.600 -0.047 0.000 0.985 188 E CA 0.825 57.226 56.400 0.001 0.000 0.801 188 E CB -0.213 29.546 29.700 0.098 0.000 0.750 188 E HN 0.227 nan 8.360 nan 0.000 0.452 189 L N 0.765 121.906 121.223 -0.138 0.000 2.109 189 L HA -0.083 4.257 4.340 0.001 0.000 0.207 189 L C 2.329 179.109 176.870 -0.150 0.000 1.086 189 L CA 1.923 56.639 54.840 -0.205 0.000 0.760 189 L CB -0.713 41.157 42.059 -0.315 0.000 0.910 189 L HN 0.264 nan 8.230 nan 0.000 0.437 190 Q N -0.536 119.196 119.800 -0.112 0.000 2.050 190 Q HA -0.287 4.053 4.340 0.001 0.000 0.202 190 Q C 2.033 177.993 176.000 -0.066 0.000 0.980 190 Q CA 2.142 57.900 55.803 -0.075 0.000 0.840 190 Q CB -0.253 28.453 28.738 -0.052 0.000 0.898 190 Q HN 0.644 nan 8.270 nan 0.000 0.424 191 N N 0.001 118.664 118.700 -0.062 0.000 2.166 191 N HA -0.129 4.611 4.740 0.001 0.000 0.186 191 N C 1.830 177.304 175.510 -0.060 0.000 1.019 191 N CA 1.133 54.152 53.050 -0.051 0.000 0.856 191 N CB -0.185 38.276 38.487 -0.042 0.000 0.993 191 N HN 0.281 nan 8.380 nan 0.000 0.426 192 L N 0.258 121.431 121.223 -0.082 0.000 2.046 192 L HA -0.158 4.183 4.340 0.001 0.000 0.208 192 L C 2.432 179.251 176.870 -0.085 0.000 1.077 192 L CA 1.435 56.218 54.840 -0.095 0.000 0.747 192 L CB -0.492 41.468 42.059 -0.164 0.000 0.896 192 L HN 0.402 nan 8.230 nan 0.000 0.432 193 E N 0.306 120.453 120.200 -0.089 0.000 2.047 193 E HA -0.250 4.100 4.350 0.001 0.000 0.191 193 E C 2.307 178.876 176.600 -0.052 0.000 0.987 193 E CA 1.016 57.374 56.400 -0.070 0.000 0.799 193 E CB 0.007 29.667 29.700 -0.067 0.000 0.752 193 E HN 0.252 nan 8.360 nan 0.000 0.449 194 L N 0.443 121.637 121.223 -0.048 0.000 2.012 194 L HA -0.259 4.082 4.340 0.001 0.000 0.210 194 L C 2.532 179.380 176.870 -0.037 0.000 1.073 194 L CA 1.517 56.334 54.840 -0.038 0.000 0.748 194 L CB -0.461 41.577 42.059 -0.035 0.000 0.891 194 L HN 0.385 nan 8.230 nan 0.000 0.431 195 C N -1.579 117.697 119.300 -0.039 0.000 2.440 195 C HA -0.103 4.358 4.460 0.001 0.000 0.278 195 C C 2.986 177.956 174.990 -0.035 0.000 1.295 195 C CA 0.447 59.444 59.018 -0.035 0.000 1.738 195 C CB -1.320 26.398 27.740 -0.036 0.000 1.987 195 C HN 0.654 nan 8.230 nan 0.000 0.492 196 A N 0.748 123.545 122.820 -0.039 0.000 1.877 196 A HA -0.200 4.120 4.320 0.001 0.000 0.216 196 A C 2.148 179.709 177.584 -0.038 0.000 1.186 196 A CA 1.655 53.669 52.037 -0.037 0.000 0.620 196 A CB -0.460 18.516 19.000 -0.040 0.000 0.822 196 A HN 0.684 nan 8.150 nan 0.000 0.443 197 K N -0.457 119.921 120.400 -0.037 0.000 2.057 197 K HA -0.196 4.125 4.320 0.001 0.000 0.207 197 K C 2.199 178.779 176.600 -0.034 0.000 1.049 197 K CA 1.714 57.981 56.287 -0.035 0.000 0.931 197 K CB -0.138 32.343 32.500 -0.031 0.000 0.714 197 K HN 0.362 nan 8.250 nan 0.000 0.440 198 K N 0.851 121.232 120.400 -0.032 0.000 2.026 198 K HA -0.116 4.205 4.320 0.001 0.000 0.208 198 K C 2.037 178.617 176.600 -0.033 0.000 1.048 198 K CA 1.811 58.080 56.287 -0.030 0.000 0.929 198 K CB -0.790 31.694 32.500 -0.027 0.000 0.713 198 K HN 0.200 nan 8.250 nan 0.000 0.439 199 G N 0.950 109.728 108.800 -0.036 0.000 2.446 199 G HA2 -0.261 3.699 3.960 0.001 0.000 0.217 199 G HA3 -0.261 3.699 3.960 0.001 0.000 0.217 199 G C 1.440 176.307 174.900 -0.056 0.000 1.168 199 G CA 1.065 46.138 45.100 -0.044 0.000 0.771 199 G HN 0.324 nan 8.290 nan 0.000 0.551 200 L N 0.747 121.937 121.223 -0.056 0.000 2.046 200 L HA 0.014 4.355 4.340 0.001 0.000 0.208 200 L C 2.646 179.486 176.870 -0.050 0.000 1.077 200 L CA 2.452 57.255 54.840 -0.061 0.000 0.747 200 L CB -0.594 41.432 42.059 -0.054 0.000 0.896 200 L HN 0.467 nan 8.230 nan 0.000 0.432 201 E N -0.619 119.557 120.200 -0.040 0.000 2.160 201 E HA -0.222 4.128 4.350 0.001 0.000 0.195 201 E C 1.838 178.418 176.600 -0.033 0.000 0.991 201 E CA 1.192 57.572 56.400 -0.033 0.000 0.810 201 E CB -0.135 29.549 29.700 -0.028 0.000 0.742 201 E HN 0.578 nan 8.360 nan 0.000 0.466 202 L N -0.532 120.670 121.223 -0.036 0.000 2.611 202 L HA 0.216 4.556 4.340 0.001 0.000 0.229 202 L C 1.281 178.127 176.870 -0.040 0.000 1.137 202 L CA 0.350 55.170 54.840 -0.033 0.000 0.901 202 L CB 0.246 42.288 42.059 -0.029 0.000 1.098 202 L HN 0.376 nan 8.230 nan 0.000 0.456 203 G N 0.667 109.437 108.800 -0.051 0.000 2.143 203 G HA2 -0.271 3.689 3.960 0.001 0.000 0.248 203 G HA3 -0.271 3.689 3.960 0.001 0.000 0.248 203 G C 0.105 174.952 174.900 -0.088 0.000 0.991 203 G CA -0.107 44.956 45.100 -0.062 0.000 0.689 203 G HN 0.246 nan 8.290 nan 0.000 0.522 204 L N -0.210 120.954 121.223 -0.099 0.000 2.357 204 L HA 0.500 4.841 4.340 0.001 0.000 0.273 204 L C 0.885 177.611 176.870 -0.240 0.000 1.080 204 L CA -0.776 53.980 54.840 -0.141 0.000 0.803 204 L CB 1.039 43.043 42.059 -0.093 0.000 1.174 204 L HN 0.010 nan 8.230 nan 0.000 0.443 205 K N 1.312 121.441 120.400 -0.453 0.000 2.205 205 K HA 0.440 4.761 4.320 0.001 0.000 0.279 205 K C -1.080 175.203 176.600 -0.529 0.000 1.027 205 K CA -0.468 55.391 56.287 -0.714 0.000 0.932 205 K CB 1.558 33.143 32.500 -1.526 0.000 1.032 205 K HN 0.233 nan 8.250 nan 0.000 0.466 206 V N 2.657 122.432 119.914 -0.232 0.000 2.378 206 V HA 0.493 4.613 4.120 0.001 0.000 0.288 206 V C -0.187 175.993 176.094 0.143 0.000 1.016 206 V CA -0.785 61.507 62.300 -0.013 0.000 0.840 206 V CB 1.176 32.984 31.823 -0.024 0.000 0.994 206 V HN 0.924 nan 8.190 nan 0.000 0.431 207 A N 4.013 126.998 122.820 0.273 0.000 2.313 207 A HA 1.057 5.377 4.320 0.001 0.000 0.323 207 A C -0.164 177.515 177.584 0.157 0.000 1.133 207 A CA -0.260 51.923 52.037 0.244 0.000 0.847 207 A CB 1.805 20.962 19.000 0.262 0.000 1.308 207 A HN 1.488 nan 8.150 nan 0.000 0.475 208 A N -0.941 121.957 122.820 0.129 0.000 2.549 208 A HA 0.905 5.225 4.320 0.001 0.000 0.297 208 A C -0.266 177.411 177.584 0.156 0.000 1.061 208 A CA 0.019 52.133 52.037 0.129 0.000 0.690 208 A CB 1.514 20.548 19.000 0.057 0.000 1.287 208 A HN 2.502 nan 8.150 nan 0.000 0.402 209 G N -0.372 108.576 108.800 0.247 0.000 2.489 209 G HA2 0.669 4.629 3.960 0.001 0.000 0.291 209 G HA3 0.669 4.629 3.960 0.001 0.000 0.291 209 G C -1.035 174.120 174.900 0.426 0.000 1.487 209 G CA 0.293 45.543 45.100 0.251 0.000 0.795 209 G HN 2.383 nan 8.290 nan 0.000 0.513 210 H N -1.483 117.699 119.070 0.186 0.000 4.743 210 H HA 0.343 4.899 4.556 0.001 0.000 0.452 210 H C 0.998 176.428 175.328 0.169 0.000 1.032 210 H CA 1.811 57.971 56.048 0.186 0.000 1.068 210 H CB -0.694 29.248 29.762 0.300 0.000 1.941 210 H HN 2.592 nan 8.280 nan 0.000 0.406 211 G N 2.825 111.433 108.800 -0.319 0.000 2.176 211 G HA2 -0.266 3.695 3.960 0.001 0.000 0.253 211 G HA3 -0.266 3.695 3.960 0.001 0.000 0.253 211 G C 0.318 175.174 174.900 -0.074 0.000 0.979 211 G CA -0.002 44.966 45.100 -0.219 0.000 0.641 211 G HN 0.631 nan 8.290 nan 0.000 0.530 212 L N 1.417 122.619 121.223 -0.036 0.000 2.453 212 L HA 0.441 4.781 4.340 0.001 0.000 0.272 212 L C 0.705 177.523 176.870 -0.087 0.000 1.182 212 L CA 0.136 54.963 54.840 -0.023 0.000 0.858 212 L CB 0.481 42.530 42.059 -0.016 0.000 1.120 212 L HN 0.625 nan 8.230 nan 0.000 0.474 213 N N 0.749 119.396 118.700 -0.089 0.000 3.157 213 N HA 0.166 4.907 4.740 0.001 0.000 0.291 213 N C -0.022 175.421 175.510 -0.112 0.000 1.515 213 N CA -0.728 52.272 53.050 -0.083 0.000 0.807 213 N CB 0.285 38.780 38.487 0.013 0.000 1.672 213 N HN 0.305 nan 8.380 nan 0.000 0.592 214 Y N -0.728 119.544 120.300 -0.047 0.000 2.571 214 Y HA 0.173 4.723 4.550 0.001 0.000 0.294 214 Y C 1.549 177.419 175.900 -0.049 0.000 1.141 214 Y CA 0.548 58.623 58.100 -0.042 0.000 1.308 214 Y CB 0.168 38.606 38.460 -0.037 0.000 1.002 214 Y HN 0.308 nan 8.280 nan 0.000 0.551 215 K N -0.195 120.234 120.400 0.048 0.000 2.240 215 K HA 0.032 4.353 4.320 0.001 0.000 0.202 215 K C 1.404 177.872 176.600 -0.220 0.000 1.053 215 K CA 0.980 57.262 56.287 -0.009 0.000 0.973 215 K CB -0.584 31.963 32.500 0.078 0.000 0.924 215 K HN 0.387 nan 8.250 nan 0.000 0.477 216 N N 1.100 119.554 118.700 -0.409 0.000 2.515 216 N HA -0.079 4.662 4.740 0.001 0.000 0.185 216 N C 1.434 176.879 175.510 -0.109 0.000 1.109 216 N CA 0.409 53.037 53.050 -0.704 0.000 0.903 216 N CB -0.329 37.779 38.487 -0.632 0.000 0.969 216 N HN -0.127 nan 8.380 nan 0.000 0.450 217 V N 0.451 120.318 119.914 -0.079 0.000 2.667 217 V HA -0.077 4.044 4.120 0.001 0.000 0.252 217 V C 1.892 177.973 176.094 -0.021 0.000 1.065 217 V CA 1.355 63.634 62.300 -0.034 0.000 1.083 217 V CB -0.412 31.355 31.823 -0.094 0.000 0.692 217 V HN 0.278 nan 8.190 nan 0.000 0.468 218 K N 0.550 120.940 120.400 -0.017 0.000 2.057 218 K HA -0.121 4.199 4.320 0.001 0.000 0.207 218 K C -0.290 176.321 176.600 0.019 0.000 1.049 218 K CA 1.843 58.130 56.287 0.000 0.000 0.931 218 K CB -1.289 31.214 32.500 0.005 0.000 0.714 218 K HN 0.471 nan 8.250 nan 0.000 0.440 219 P HA -0.039 nan 4.420 nan 0.000 0.225 219 P C 1.246 178.521 177.300 -0.042 0.000 1.156 219 P CA 0.663 63.795 63.100 0.053 0.000 0.787 219 P CB 0.170 31.976 31.700 0.177 0.000 0.802 220 V N -0.595 119.268 119.914 -0.085 0.000 2.453 220 V HA -0.153 3.968 4.120 0.001 0.000 0.247 220 V C 2.390 178.433 176.094 -0.084 0.000 1.048 220 V CA 1.421 63.630 62.300 -0.152 0.000 1.049 220 V CB -1.106 30.604 31.823 -0.190 0.000 0.672 220 V HN -0.034 nan 8.190 nan 0.000 0.457 221 V N 0.097 119.980 119.914 -0.052 0.000 2.469 221 V HA -0.268 3.853 4.120 0.001 0.000 0.251 221 V C 2.257 178.333 176.094 -0.030 0.000 1.064 221 V CA 1.834 64.112 62.300 -0.035 0.000 1.066 221 V CB -0.782 31.026 31.823 -0.025 0.000 0.667 221 V HN 0.562 nan 8.190 nan 0.000 0.461 222 K N -0.155 120.227 120.400 -0.030 0.000 2.555 222 K HA 0.104 4.425 4.320 0.001 0.000 0.193 222 K C 0.491 177.071 176.600 -0.034 0.000 1.032 222 K CA 0.443 56.715 56.287 -0.025 0.000 1.004 222 K CB -0.058 32.432 32.500 -0.017 0.000 0.804 222 K HN 0.434 nan 8.250 nan 0.000 0.496 223 I N 2.611 123.152 120.570 -0.048 0.000 2.294 223 I HA 0.009 4.180 4.170 0.001 0.000 0.295 223 I C 0.852 176.947 176.117 -0.037 0.000 1.098 223 I CA -0.293 60.977 61.300 -0.050 0.000 1.277 223 I CB 0.886 38.843 38.000 -0.072 0.000 1.434 223 I HN -0.068 nan 8.210 nan 0.000 0.498 224 K N 4.300 124.682 120.400 -0.030 0.000 2.362 224 K HA -0.113 4.208 4.320 0.001 0.000 0.200 224 K C 1.125 177.711 176.600 -0.024 0.000 1.046 224 K CA 1.014 57.287 56.287 -0.023 0.000 0.952 224 K CB 0.051 32.540 32.500 -0.020 0.000 0.753 224 K HN 0.528 nan 8.250 nan 0.000 0.466 225 E N 0.381 120.563 120.200 -0.029 0.000 2.478 225 E HA 0.121 4.472 4.350 0.001 0.000 0.194 225 E C 0.204 176.787 176.600 -0.029 0.000 1.045 225 E CA 0.058 56.439 56.400 -0.032 0.000 0.868 225 E CB 0.081 29.759 29.700 -0.036 0.000 0.885 225 E HN 0.216 nan 8.360 nan 0.000 0.505 226 I N 1.359 121.916 120.570 -0.022 0.000 2.352 226 I HA -0.009 4.162 4.170 0.001 0.000 0.290 226 I C 1.031 177.155 176.117 0.011 0.000 1.036 226 I CA -0.465 60.833 61.300 -0.003 0.000 1.336 226 I CB 0.889 38.885 38.000 -0.008 0.000 1.407 226 I HN 0.243 nan 8.210 nan 0.000 0.497 227 C N 2.615 121.936 119.300 0.036 0.000 2.780 227 C HA 0.346 4.806 4.460 0.001 0.000 0.267 227 C C 0.642 175.683 174.990 0.084 0.000 1.266 227 C CA -0.194 58.854 59.018 0.049 0.000 1.709 227 C CB -1.064 26.700 27.740 0.041 0.000 1.975 227 C HN 0.857 nan 8.230 nan 0.000 0.582 228 E N 0.452 120.715 120.200 0.105 0.000 2.354 228 E HA 0.604 4.954 4.350 0.001 0.000 0.283 228 E C -1.747 174.894 176.600 0.069 0.000 0.938 228 E CA -0.547 55.912 56.400 0.097 0.000 0.777 228 E CB 1.478 31.271 29.700 0.156 0.000 1.222 228 E HN 0.482 nan 8.360 nan 0.000 0.423 229 L N 3.165 124.406 121.223 0.031 0.000 2.346 229 L HA 0.559 4.899 4.340 0.001 0.000 0.274 229 L C -0.306 176.567 176.870 0.005 0.000 1.007 229 L CA -1.052 53.800 54.840 0.020 0.000 0.818 229 L CB 1.828 43.882 42.059 -0.008 0.000 1.284 229 L HN 0.430 nan 8.230 nan 0.000 0.424 230 N N 4.216 122.924 118.700 0.014 0.000 2.446 230 N HA 0.614 5.355 4.740 0.001 0.000 0.265 230 N C -1.147 174.359 175.510 -0.007 0.000 0.975 230 N CA -0.245 52.801 53.050 -0.006 0.000 0.928 230 N CB 2.409 40.889 38.487 -0.013 0.000 1.160 230 N HN 0.441 nan 8.380 nan 0.000 0.495 231 I N 0.210 120.763 120.570 -0.029 0.000 2.619 231 I HA 0.394 4.565 4.170 0.001 0.000 0.292 231 I C 0.865 176.955 176.117 -0.045 0.000 1.100 231 I CA -0.606 60.665 61.300 -0.048 0.000 1.043 231 I CB 2.425 40.372 38.000 -0.088 0.000 1.239 231 I HN 0.538 nan 8.210 nan 0.000 0.420 232 G N 2.447 111.215 108.800 -0.054 0.000 2.485 232 G HA2 -0.039 3.922 3.960 0.001 0.000 0.192 232 G HA3 -0.039 3.922 3.960 0.001 0.000 0.192 232 G C 0.837 175.687 174.900 -0.082 0.000 1.368 232 G CA 0.248 45.321 45.100 -0.045 0.000 0.685 232 G HN 0.495 nan 8.290 nan 0.000 0.608 233 Q N 1.500 121.190 119.800 -0.183 0.000 2.084 233 Q HA -0.127 4.213 4.340 0.001 0.000 0.202 233 Q C 2.731 178.645 176.000 -0.143 0.000 0.978 233 Q CA 2.344 57.955 55.803 -0.320 0.000 0.844 233 Q CB -0.350 28.079 28.738 -0.514 0.000 0.898 233 Q HN 0.517 nan 8.270 nan 0.000 0.426 234 S N -0.382 115.270 115.700 -0.080 0.000 2.402 234 S HA -0.077 4.394 4.470 0.001 0.000 0.229 234 S C 2.089 176.799 174.600 0.184 0.000 1.021 234 S CA 0.930 59.156 58.200 0.043 0.000 0.974 234 S CB -0.495 62.725 63.200 0.033 0.000 0.800 234 S HN 0.394 nan 8.310 nan 0.000 0.484 235 I N 1.320 121.960 120.570 0.116 0.000 2.202 235 I HA -0.094 4.076 4.170 0.001 0.000 0.242 235 I C 2.419 178.613 176.117 0.129 0.000 1.091 235 I CA 0.908 62.317 61.300 0.182 0.000 1.368 235 I CB -0.402 37.651 38.000 0.089 0.000 1.058 235 I HN 0.204 nan 8.210 nan 0.000 0.410 236 V N 1.088 121.042 119.914 0.068 0.000 2.427 236 V HA -0.259 3.862 4.120 0.001 0.000 0.248 236 V C 2.701 178.832 176.094 0.063 0.000 1.051 236 V CA 1.877 64.212 62.300 0.058 0.000 1.048 236 V CB -1.016 30.841 31.823 0.058 0.000 0.666 236 V HN 0.479 nan 8.190 nan 0.000 0.456 237 A N 0.408 123.266 122.820 0.064 0.000 1.933 237 A HA -0.233 4.087 4.320 0.001 0.000 0.218 237 A C 2.314 180.002 177.584 0.174 0.000 1.175 237 A CA 2.030 54.123 52.037 0.093 0.000 0.628 237 A CB -0.478 18.559 19.000 0.061 0.000 0.814 237 A HN 0.450 nan 8.150 nan 0.000 0.444 238 R N 1.002 121.587 120.500 0.141 0.000 2.090 238 R HA -0.089 4.252 4.340 0.001 0.000 0.228 238 R C 2.364 178.747 176.300 0.139 0.000 1.110 238 R CA 2.095 58.253 56.100 0.096 0.000 0.973 238 R CB -0.915 29.309 30.300 -0.126 0.000 0.869 238 R HN 0.570 nan 8.270 nan 0.000 0.440 239 S N -0.697 115.058 115.700 0.093 0.000 2.419 239 S HA -0.106 4.364 4.470 0.001 0.000 0.235 239 S C 1.980 176.582 174.600 0.004 0.000 1.019 239 S CA 1.321 59.552 58.200 0.052 0.000 0.982 239 S CB -0.654 62.572 63.200 0.045 0.000 0.789 239 S HN 0.105 nan 8.310 nan 0.000 0.490 240 V N 0.579 120.464 119.914 -0.048 0.000 2.469 240 V HA -0.123 3.997 4.120 0.001 0.000 0.251 240 V C 2.049 177.906 176.094 -0.396 0.000 1.064 240 V CA 1.934 64.082 62.300 -0.255 0.000 1.066 240 V CB -0.965 30.620 31.823 -0.397 0.000 0.667 240 V HN 0.560 nan 8.190 nan 0.000 0.461 241 F N 0.186 120.110 119.950 -0.043 0.000 2.374 241 F HA 0.005 4.533 4.527 0.001 0.000 0.291 241 F C 2.381 178.151 175.800 -0.050 0.000 1.084 241 F CA 1.309 59.279 58.000 -0.050 0.000 1.413 241 F CB -0.416 38.543 39.000 -0.069 0.000 1.099 241 F HN 0.259 nan 8.300 nan 0.000 0.534 242 T N -3.151 111.470 114.554 0.111 0.000 2.975 242 T HA 0.561 4.911 4.350 0.001 0.000 0.257 242 T C 0.888 175.598 174.700 0.016 0.000 1.003 242 T CA 0.218 62.344 62.100 0.044 0.000 0.932 242 T CB 0.223 69.098 68.868 0.012 0.000 1.087 242 T HN 0.410 nan 8.240 nan 0.000 0.512 243 G N 1.248 110.055 108.800 0.013 0.000 2.705 243 G HA2 -0.022 3.938 3.960 0.001 0.000 0.686 243 G HA3 -0.022 3.938 3.960 0.001 0.000 0.686 243 G C -0.030 174.880 174.900 0.017 0.000 1.285 243 G CA -0.287 44.817 45.100 0.007 0.000 0.800 243 G HN 0.460 nan 8.290 nan 0.000 0.611 244 L N 0.900 122.138 121.223 0.025 0.000 2.056 244 L HA 0.001 4.341 4.340 0.001 0.000 0.207 244 L C 2.890 179.778 176.870 0.031 0.000 1.078 244 L CA 3.093 57.958 54.840 0.041 0.000 0.749 244 L CB -0.678 41.412 42.059 0.053 0.000 0.901 244 L HN 0.910 nan 8.230 nan 0.000 0.433 245 Q N -0.585 119.218 119.800 0.004 0.000 2.045 245 Q HA -0.285 4.055 4.340 0.001 0.000 0.206 245 Q C 1.857 177.781 176.000 -0.127 0.000 0.991 245 Q CA 2.364 58.108 55.803 -0.098 0.000 0.851 245 Q CB -0.146 28.504 28.738 -0.146 0.000 0.911 245 Q HN 0.563 nan 8.270 nan 0.000 0.418 246 N N 0.111 118.769 118.700 -0.070 0.000 2.244 246 N HA -0.081 4.659 4.740 0.001 0.000 0.183 246 N C 1.513 177.026 175.510 0.004 0.000 1.016 246 N CA 1.216 54.238 53.050 -0.046 0.000 0.866 246 N CB -0.469 37.998 38.487 -0.033 0.000 0.980 246 N HN 0.397 nan 8.380 nan 0.000 0.430 247 A N 1.060 123.900 122.820 0.033 0.000 1.902 247 A HA -0.072 4.248 4.320 0.001 0.000 0.217 247 A C 2.289 179.982 177.584 0.182 0.000 1.181 247 A CA 0.949 53.053 52.037 0.111 0.000 0.623 247 A CB -0.632 18.439 19.000 0.119 0.000 0.818 247 A HN 0.210 nan 8.150 nan 0.000 0.443 248 I N -0.418 120.210 120.570 0.097 0.000 2.202 248 I HA -0.236 3.935 4.170 0.001 0.000 0.242 248 I C 2.349 178.504 176.117 0.063 0.000 1.091 248 I CA 1.090 62.438 61.300 0.080 0.000 1.368 248 I CB -0.322 37.724 38.000 0.077 0.000 1.058 248 I HN 0.279 nan 8.210 nan 0.000 0.410 249 L N 0.244 121.478 121.223 0.019 0.000 2.083 249 L HA -0.156 4.184 4.340 0.001 0.000 0.209 249 L C 1.656 178.554 176.870 0.048 0.000 1.083 249 L CA 0.710 55.554 54.840 0.007 0.000 0.752 249 L CB -0.539 41.484 42.059 -0.059 0.000 0.899 249 L HN 0.327 nan 8.230 nan 0.000 0.433 253 E N 2.116 122.333 120.200 0.030 0.000 2.106 253 E HA 0.019 4.370 4.350 0.001 0.000 0.192 253 E C 1.710 178.323 176.600 0.021 0.000 0.984 253 E CA 1.155 57.571 56.400 0.027 0.000 0.806 253 E CB 0.009 29.730 29.700 0.034 0.000 0.750 253 E HN 0.230 nan 8.360 nan 0.000 0.458 254 L N 0.661 121.897 121.223 0.022 0.000 2.201 254 L HA -0.055 4.286 4.340 0.001 0.000 0.212 254 L C 2.231 179.095 176.870 -0.009 0.000 1.105 254 L CA 0.968 55.814 54.840 0.010 0.000 0.775 254 L CB -0.432 41.628 42.059 0.003 0.000 0.913 254 L HN 0.351 nan 8.230 nan 0.000 0.440 255 I N -3.306 117.255 120.570 -0.016 0.000 3.875 255 I HA 0.078 4.248 4.170 0.001 0.000 0.329 255 I C 0.501 176.614 176.117 -0.007 0.000 1.295 255 I CA -0.280 61.009 61.300 -0.018 0.000 1.129 255 I CB -0.151 37.832 38.000 -0.028 0.000 1.008 255 I HN -0.039 nan 8.210 nan 0.000 0.413 256 K N 3.689 124.089 120.400 -0.000 0.000 2.448 256 K HA 0.191 4.511 4.320 0.001 0.000 0.278 256 K C 0.005 176.605 176.600 0.000 0.000 1.009 256 K CA 0.323 56.612 56.287 0.003 0.000 0.995 256 K CB 0.585 33.089 32.500 0.007 0.000 0.917 256 K HN 0.538 nan 8.250 nan 0.000 0.481 257 R N 0.000 120.500 120.500 0.001 0.000 2.786 257 R HA 0.000 4.340 4.340 0.001 0.000 0.208 257 R CA 0.000 56.099 56.100 -0.001 0.000 0.921 257 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 257 R HN 0.000 nan 8.270 nan 0.000 0.535