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 2wsb_1_D DATA FIRST_RESID 1 DATA SEQUENCE MDYRTVFRLD GACAAVTGAG SGIGLEICRA FAASGARLIL IDREAAALDR DATA SEQUENCE AAQELGAAVA ARIVADVTDA EAMTAAAAEA EAVAPVSILV NSAGIARLHD DATA SEQUENCE ALETDDATWR QVMAVNVDGM FWASRAFGRA MVARGAGAIV NLGSMSGTIV DATA SEQUENCE NRPQFASSYM ASKGAVHQLT RALAAEWAGR GVRVNALAPG YVATEMTLKM DATA SEQUENCE RERPELFETW LDMTPMGRCG EPSEIAAAAL FLASPAASYV TGAILAVDGG DATA SEQUENCE YTVW VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.010 176.300 -0.484 0.000 1.140 1 M CA 0.000 55.046 55.300 -0.424 0.000 0.988 1 M CB 0.000 32.185 32.600 -0.692 0.000 1.302 2 D N 3.049 123.228 120.400 -0.369 0.000 2.443 2 D HA 0.263 4.903 4.640 0.000 0.000 0.221 2 D C -0.089 176.067 176.300 -0.240 0.000 1.097 2 D CA 0.094 53.959 54.000 -0.225 0.000 0.865 2 D CB 0.538 41.272 40.800 -0.111 0.000 1.034 2 D HN 0.549 nan 8.370 nan 0.000 0.511 3 Y N 2.230 122.521 120.300 -0.015 0.000 2.421 3 Y HA -0.004 4.546 4.550 0.000 0.000 0.292 3 Y C 2.219 178.152 175.900 0.056 0.000 1.136 3 Y CA 0.691 58.789 58.100 -0.003 0.000 1.255 3 Y CB 0.069 38.553 38.460 0.039 0.000 0.991 3 Y HN 0.300 nan 8.280 nan 0.000 0.552 4 R N -0.648 119.949 120.500 0.163 0.000 2.276 4 R HA -0.030 4.310 4.340 0.000 0.000 0.203 4 R C 1.351 177.719 176.300 0.114 0.000 1.017 4 R CA 1.573 57.760 56.100 0.146 0.000 1.010 4 R CB -0.229 30.132 30.300 0.100 0.000 0.900 4 R HN 0.390 nan 8.270 nan 0.000 0.469 5 T N -4.347 110.240 114.554 0.056 0.000 3.058 5 T HA 0.100 4.450 4.350 0.000 0.000 0.278 5 T C 1.412 176.105 174.700 -0.013 0.000 0.974 5 T CA -0.250 61.871 62.100 0.036 0.000 0.893 5 T CB 0.449 69.317 68.868 -0.001 0.000 1.138 5 T HN -0.055 nan 8.240 nan 0.000 0.529 6 V N 0.798 120.653 119.914 -0.100 0.000 2.720 6 V HA 0.066 4.186 4.120 0.000 0.000 0.256 6 V C 1.362 177.290 176.094 -0.277 0.000 1.082 6 V CA 1.454 63.601 62.300 -0.254 0.000 1.101 6 V CB -0.854 30.724 31.823 -0.407 0.000 0.693 6 V HN 0.612 nan 8.190 nan 0.000 0.479 7 F N 0.206 120.190 119.950 0.057 0.000 2.797 7 F HA 0.302 4.829 4.527 0.000 0.000 0.302 7 F C 1.507 177.310 175.800 0.004 0.000 1.130 7 F CA -0.033 58.003 58.000 0.059 0.000 1.387 7 F CB -0.179 38.883 39.000 0.102 0.000 1.107 7 F HN 0.015 nan 8.300 nan 0.000 0.577 8 R N 0.398 120.964 120.500 0.109 0.000 2.546 8 R HA 0.481 4.821 4.340 0.000 0.000 0.266 8 R C 0.305 176.584 176.300 -0.034 0.000 1.086 8 R CA -0.479 55.648 56.100 0.044 0.000 1.160 8 R CB 0.759 31.082 30.300 0.037 0.000 1.138 8 R HN 0.142 nan 8.270 nan 0.000 0.567 9 L N 0.745 121.931 121.223 -0.062 0.000 3.267 9 L HA 0.235 4.575 4.340 0.000 0.000 0.289 9 L C -0.547 176.282 176.870 -0.068 0.000 1.260 9 L CA -0.298 54.475 54.840 -0.112 0.000 1.034 9 L CB 0.455 42.384 42.059 -0.217 0.000 1.413 9 L HN 0.417 nan 8.230 nan 0.000 0.594 10 D N 1.638 122.015 120.400 -0.039 0.000 2.493 10 D HA 0.158 4.798 4.640 0.000 0.000 0.240 10 D C 1.297 177.580 176.300 -0.028 0.000 1.142 10 D CA 1.505 55.491 54.000 -0.023 0.000 0.872 10 D CB 1.570 42.361 40.800 -0.014 0.000 1.173 10 D HN 0.395 nan 8.370 nan 0.000 0.467 11 G N 1.377 110.165 108.800 -0.019 0.000 2.179 11 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 11 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 11 G C 0.483 175.370 174.900 -0.022 0.000 0.977 11 G CA 0.399 45.488 45.100 -0.018 0.000 0.641 11 G HN 0.843 nan 8.290 nan 0.000 0.533 12 A N -0.963 121.837 122.820 -0.033 0.000 2.286 12 A HA 0.677 4.997 4.320 0.000 0.000 0.286 12 A C 0.543 178.118 177.584 -0.015 0.000 1.097 12 A CA 0.394 52.409 52.037 -0.037 0.000 0.821 12 A CB 1.188 20.142 19.000 -0.077 0.000 1.076 12 A HN 1.639 nan 8.150 nan 0.000 0.490 13 C N 1.722 121.020 119.300 -0.002 0.000 2.340 13 C HA 0.773 5.233 4.460 0.000 0.000 0.323 13 C C 0.293 175.300 174.990 0.029 0.000 1.260 13 C CA 0.063 59.095 59.018 0.022 0.000 1.464 13 C CB -0.444 27.315 27.740 0.032 0.000 2.156 13 C HN 1.151 nan 8.230 nan 0.000 0.476 14 A N 4.701 127.555 122.820 0.057 0.000 2.318 14 A HA 0.853 5.173 4.320 0.000 0.000 0.324 14 A C -0.079 177.520 177.584 0.026 0.000 1.170 14 A CA -0.174 51.910 52.037 0.078 0.000 0.810 14 A CB 1.008 20.160 19.000 0.255 0.000 1.198 14 A HN 1.685 nan 8.150 nan 0.000 0.484 15 A N 1.786 124.548 122.820 -0.096 0.000 2.301 15 A HA 0.631 4.951 4.320 0.000 0.000 0.298 15 A C -0.549 176.897 177.584 -0.229 0.000 1.185 15 A CA -0.356 51.526 52.037 -0.258 0.000 0.830 15 A CB 0.518 19.059 19.000 -0.766 0.000 1.112 15 A HN 1.153 nan 8.150 nan 0.000 0.508 16 V N 3.087 122.895 119.914 -0.176 0.000 2.409 16 V HA 0.425 4.545 4.120 0.000 0.000 0.290 16 V C 0.519 176.536 176.094 -0.129 0.000 1.017 16 V CA -0.232 61.979 62.300 -0.148 0.000 0.841 16 V CB 1.484 33.216 31.823 -0.152 0.000 1.003 16 V HN 1.085 nan 8.190 nan 0.000 0.426 17 T N 0.869 115.354 114.554 -0.115 0.000 2.904 17 T HA 0.565 4.915 4.350 0.000 0.000 0.290 17 T C 1.104 175.777 174.700 -0.045 0.000 1.018 17 T CA 0.478 62.542 62.100 -0.059 0.000 1.075 17 T CB 1.425 70.276 68.868 -0.027 0.000 0.986 17 T HN 1.981 nan 8.240 nan 0.000 0.523 18 G N 0.972 109.759 108.800 -0.022 0.000 2.160 18 G HA2 -0.130 3.831 3.960 0.000 0.000 0.251 18 G HA3 -0.130 3.831 3.960 0.000 0.000 0.251 18 G C 0.946 175.825 174.900 -0.034 0.000 1.008 18 G CA 0.138 45.226 45.100 -0.020 0.000 0.724 18 G HN 1.526 nan 8.290 nan 0.000 0.514 19 A N -0.212 122.584 122.820 -0.041 0.000 2.121 19 A HA 0.390 4.710 4.320 0.000 0.000 0.218 19 A C 2.538 180.101 177.584 -0.035 0.000 1.154 19 A CA 2.018 54.024 52.037 -0.052 0.000 0.679 19 A CB -0.416 18.553 19.000 -0.050 0.000 0.795 19 A HN 1.554 nan 8.150 nan 0.000 0.458 20 G N -1.501 107.287 108.800 -0.020 0.000 2.572 20 G HA2 0.264 4.224 3.960 0.000 0.000 0.216 20 G HA3 0.264 4.224 3.960 0.000 0.000 0.216 20 G C 0.566 175.458 174.900 -0.013 0.000 1.133 20 G CA 1.040 46.133 45.100 -0.012 0.000 0.791 20 G HN 0.603 nan 8.290 nan 0.000 0.538 21 S N -2.638 113.052 115.700 -0.016 0.000 2.607 21 S HA 0.596 5.066 4.470 0.000 0.000 0.273 21 S C 0.515 175.104 174.600 -0.017 0.000 1.148 21 S CA 0.721 58.913 58.200 -0.012 0.000 0.833 21 S CB 0.979 64.176 63.200 -0.004 0.000 1.130 21 S HN 1.528 nan 8.310 nan 0.000 0.470 22 G N 2.720 111.513 108.800 -0.012 0.000 2.574 22 G HA2 -0.266 3.694 3.960 0.000 0.000 0.286 22 G HA3 -0.266 3.694 3.960 0.000 0.000 0.286 22 G C 0.824 175.713 174.900 -0.020 0.000 1.212 22 G CA 0.452 45.547 45.100 -0.008 0.000 0.979 22 G HN 0.958 nan 8.290 nan 0.000 0.557 23 I N 1.728 122.287 120.570 -0.019 0.000 2.179 23 I HA -0.060 4.110 4.170 0.000 0.000 0.242 23 I C 3.142 179.216 176.117 -0.071 0.000 1.088 23 I CA 1.933 63.213 61.300 -0.034 0.000 1.357 23 I CB -0.793 37.194 38.000 -0.022 0.000 1.051 23 I HN 0.667 nan 8.210 nan 0.000 0.409 24 G N 1.103 109.861 108.800 -0.070 0.000 2.440 24 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 24 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 24 G C 1.646 176.474 174.900 -0.120 0.000 1.154 24 G CA 0.827 45.864 45.100 -0.104 0.000 0.767 24 G HN 0.275 nan 8.290 nan 0.000 0.552 25 L N 0.564 121.740 121.223 -0.079 0.000 2.056 25 L HA 0.101 4.442 4.340 0.000 0.000 0.207 25 L C 2.515 179.339 176.870 -0.077 0.000 1.078 25 L CA 2.404 57.204 54.840 -0.068 0.000 0.749 25 L CB -0.558 41.478 42.059 -0.039 0.000 0.901 25 L HN 0.272 nan 8.230 nan 0.000 0.433 26 E N -0.170 119.987 120.200 -0.071 0.000 2.150 26 E HA -0.165 4.185 4.350 0.000 0.000 0.193 26 E C 2.118 178.651 176.600 -0.112 0.000 0.985 26 E CA 1.428 57.789 56.400 -0.065 0.000 0.814 26 E CB -0.342 29.334 29.700 -0.040 0.000 0.752 26 E HN 0.622 nan 8.360 nan 0.000 0.466 27 I N -0.313 120.136 120.570 -0.200 0.000 2.286 27 I HA -0.328 3.842 4.170 0.000 0.000 0.248 27 I C 2.089 177.902 176.117 -0.507 0.000 1.115 27 I CA 0.607 61.657 61.300 -0.417 0.000 1.392 27 I CB -0.176 37.493 38.000 -0.551 0.000 1.065 27 I HN 0.273 nan 8.210 nan 0.000 0.418 28 C N 0.524 119.640 119.300 -0.306 0.000 2.429 28 C HA -0.141 4.319 4.460 0.000 0.000 0.277 28 C C 2.874 177.839 174.990 -0.043 0.000 1.262 28 C CA 0.787 59.707 59.018 -0.164 0.000 1.733 28 C CB -1.211 26.472 27.740 -0.094 0.000 2.010 28 C HN 0.431 nan 8.230 nan 0.000 0.483 29 R N 1.101 121.577 120.500 -0.040 0.000 2.083 29 R HA -0.125 4.215 4.340 0.000 0.000 0.237 29 R C 2.417 178.751 176.300 0.057 0.000 1.137 29 R CA 1.725 57.832 56.100 0.011 0.000 0.951 29 R CB -0.556 29.745 30.300 0.001 0.000 0.851 29 R HN 0.553 nan 8.270 nan 0.000 0.434 30 A N 0.867 123.722 122.820 0.058 0.000 1.902 30 A HA -0.149 4.171 4.320 0.000 0.000 0.217 30 A C 1.873 179.643 177.584 0.310 0.000 1.181 30 A CA 1.215 53.344 52.037 0.154 0.000 0.623 30 A CB -0.520 18.577 19.000 0.161 0.000 0.818 30 A HN 0.168 nan 8.150 nan 0.000 0.443 31 F N 0.083 120.044 119.950 0.017 0.000 2.146 31 F HA -0.016 4.511 4.527 0.000 0.000 0.298 31 F C 2.835 178.644 175.800 0.015 0.000 1.096 31 F CA 0.251 58.261 58.000 0.017 0.000 1.275 31 F CB -1.215 37.789 39.000 0.006 0.000 1.008 31 F HN 0.281 nan 8.300 nan 0.000 0.480 32 A N -0.058 122.887 122.820 0.209 0.000 1.933 32 A HA 0.002 4.322 4.320 0.000 0.000 0.218 32 A C 2.408 180.044 177.584 0.087 0.000 1.175 32 A CA 1.599 53.705 52.037 0.115 0.000 0.628 32 A CB -1.138 17.910 19.000 0.079 0.000 0.814 32 A HN 0.255 nan 8.150 nan 0.000 0.444 33 A N -0.863 122.013 122.820 0.093 0.000 2.121 33 A HA 0.060 4.380 4.320 0.000 0.000 0.218 33 A C 2.017 179.642 177.584 0.068 0.000 1.154 33 A CA 1.601 53.680 52.037 0.070 0.000 0.679 33 A CB -0.391 18.649 19.000 0.067 0.000 0.795 33 A HN 0.388 nan 8.150 nan 0.000 0.458 34 S N -1.700 114.049 115.700 0.081 0.000 2.577 34 S HA 0.398 4.868 4.470 0.000 0.000 0.219 34 S C 1.290 175.904 174.600 0.024 0.000 0.962 34 S CA 0.640 58.872 58.200 0.054 0.000 0.921 34 S CB 0.282 63.509 63.200 0.044 0.000 0.789 34 S HN 1.474 nan 8.310 nan 0.000 0.497 35 G N 1.177 109.996 108.800 0.032 0.000 2.176 35 G HA2 -0.160 3.800 3.960 0.000 0.000 0.232 35 G HA3 -0.160 3.800 3.960 0.000 0.000 0.232 35 G C 0.181 175.088 174.900 0.011 0.000 0.986 35 G CA -0.195 44.915 45.100 0.018 0.000 0.643 35 G HN 0.799 nan 8.290 nan 0.000 0.522 36 A N 0.520 123.351 122.820 0.018 0.000 2.322 36 A HA 0.780 5.100 4.320 0.000 0.000 0.269 36 A C 0.850 178.462 177.584 0.047 0.000 1.094 36 A CA -0.204 51.843 52.037 0.017 0.000 0.807 36 A CB 0.480 19.491 19.000 0.018 0.000 1.047 36 A HN 0.406 nan 8.150 nan 0.000 0.487 37 R N -0.049 120.474 120.500 0.038 0.000 2.553 37 R HA 0.669 5.009 4.340 0.000 0.000 0.263 37 R C -1.054 175.283 176.300 0.062 0.000 1.066 37 R CA -0.421 55.707 56.100 0.045 0.000 1.135 37 R CB 0.479 30.798 30.300 0.033 0.000 1.148 37 R HN 0.643 nan 8.270 nan 0.000 0.558 38 L N 1.524 122.780 121.223 0.055 0.000 2.401 38 L HA 0.476 4.816 4.340 0.000 0.000 0.266 38 L C -0.613 176.279 176.870 0.036 0.000 0.991 38 L CA -0.926 53.947 54.840 0.054 0.000 0.818 38 L CB 2.103 44.191 42.059 0.048 0.000 1.321 38 L HN 0.296 nan 8.230 nan 0.000 0.413 39 I N 4.218 124.802 120.570 0.022 0.000 2.330 39 I HA 0.352 4.522 4.170 0.000 0.000 0.286 39 I C -0.125 175.986 176.117 -0.011 0.000 1.025 39 I CA -0.311 61.001 61.300 0.021 0.000 1.197 39 I CB 1.247 39.273 38.000 0.044 0.000 1.358 39 I HN 0.425 nan 8.210 nan 0.000 0.467 40 L N 7.130 128.355 121.223 0.003 0.000 2.305 40 L HA 0.549 4.889 4.340 0.000 0.000 0.281 40 L C -0.137 176.734 176.870 0.001 0.000 1.085 40 L CA -0.325 54.509 54.840 -0.011 0.000 0.813 40 L CB 1.117 43.175 42.059 -0.002 0.000 1.157 40 L HN 0.397 nan 8.230 nan 0.000 0.436 41 I N 2.913 123.475 120.570 -0.013 0.000 2.533 41 I HA 0.459 4.629 4.170 0.000 0.000 0.290 41 I C -0.918 175.205 176.117 0.011 0.000 1.056 41 I CA -0.315 60.994 61.300 0.015 0.000 1.057 41 I CB 2.245 40.256 38.000 0.019 0.000 1.240 41 I HN 0.604 nan 8.210 nan 0.000 0.423 42 D N 3.949 124.363 120.400 0.024 0.000 2.663 42 D HA 0.192 4.832 4.640 0.000 0.000 0.233 42 D C 0.107 176.423 176.300 0.028 0.000 1.240 42 D CA -0.515 53.497 54.000 0.020 0.000 0.774 42 D CB 2.154 42.960 40.800 0.009 0.000 1.443 42 D HN 0.669 nan 8.370 nan 0.000 0.441 43 R N 1.139 121.656 120.500 0.029 0.000 2.193 43 R HA 0.095 4.435 4.340 0.000 0.000 0.213 43 R C 0.588 176.902 176.300 0.023 0.000 1.055 43 R CA 0.420 56.538 56.100 0.030 0.000 0.995 43 R CB 0.281 30.601 30.300 0.034 0.000 0.893 43 R HN 0.217 nan 8.270 nan 0.000 0.459 44 E N 0.950 121.161 120.200 0.018 0.000 2.044 44 E HA 0.232 4.582 4.350 0.000 0.000 0.282 44 E C 0.371 176.978 176.600 0.013 0.000 1.031 44 E CA -0.133 56.276 56.400 0.014 0.000 0.824 44 E CB 1.244 30.951 29.700 0.011 0.000 1.076 44 E HN 0.369 nan 8.360 nan 0.000 0.395 45 A N 4.363 127.190 122.820 0.013 0.000 1.972 45 A HA -0.157 4.163 4.320 0.000 0.000 0.219 45 A C 2.085 179.675 177.584 0.009 0.000 1.169 45 A CA 1.657 53.701 52.037 0.012 0.000 0.635 45 A CB -0.348 18.660 19.000 0.012 0.000 0.810 45 A HN 0.708 nan 8.150 nan 0.000 0.446 46 A N -0.209 122.615 122.820 0.008 0.000 1.930 46 A HA 0.230 4.550 4.320 0.000 0.000 0.217 46 A C 2.462 180.049 177.584 0.005 0.000 1.175 46 A CA 1.831 53.872 52.037 0.006 0.000 0.627 46 A CB -0.863 18.140 19.000 0.005 0.000 0.815 46 A HN 0.969 nan 8.150 nan 0.000 0.443 47 A N -0.423 122.399 122.820 0.004 0.000 1.930 47 A HA 0.035 4.355 4.320 0.000 0.000 0.217 47 A C 2.159 179.744 177.584 0.002 0.000 1.175 47 A CA 1.260 53.298 52.037 0.002 0.000 0.627 47 A CB -0.530 18.471 19.000 0.002 0.000 0.815 47 A HN 0.451 nan 8.150 nan 0.000 0.443 48 L N -0.444 120.781 121.223 0.004 0.000 2.042 48 L HA -0.214 4.126 4.340 0.000 0.000 0.210 48 L C 2.041 178.914 176.870 0.005 0.000 1.076 48 L CA 1.797 56.639 54.840 0.005 0.000 0.749 48 L CB -0.546 41.519 42.059 0.009 0.000 0.893 48 L HN 0.358 nan 8.230 nan 0.000 0.432 49 D N -0.671 119.733 120.400 0.006 0.000 2.117 49 D HA -0.199 4.441 4.640 0.000 0.000 0.197 49 D C 2.198 178.501 176.300 0.005 0.000 0.987 49 D CA 0.979 54.983 54.000 0.006 0.000 0.829 49 D CB -0.079 40.725 40.800 0.007 0.000 0.961 49 D HN 0.182 nan 8.370 nan 0.000 0.460 50 R N 0.438 120.940 120.500 0.003 0.000 2.092 50 R HA -0.038 4.302 4.340 0.000 0.000 0.231 50 R C 2.052 178.352 176.300 0.001 0.000 1.119 50 R CA 1.256 57.357 56.100 0.002 0.000 0.970 50 R CB -0.052 30.249 30.300 0.001 0.000 0.864 50 R HN 0.090 nan 8.270 nan 0.000 0.440 51 A N 0.629 123.448 122.820 -0.001 0.000 1.898 51 A HA -0.067 4.253 4.320 0.000 0.000 0.216 51 A C 2.315 179.900 177.584 0.001 0.000 1.181 51 A CA 1.532 53.567 52.037 -0.003 0.000 0.620 51 A CB -0.704 18.292 19.000 -0.008 0.000 0.819 51 A HN 0.502 nan 8.150 nan 0.000 0.442 52 A N -1.170 121.652 122.820 0.004 0.000 1.972 52 A HA -0.160 4.160 4.320 0.000 0.000 0.219 52 A C 2.092 179.681 177.584 0.008 0.000 1.169 52 A CA 1.926 53.967 52.037 0.007 0.000 0.635 52 A CB -0.419 18.586 19.000 0.009 0.000 0.810 52 A HN 0.504 nan 8.150 nan 0.000 0.446 53 Q N -0.561 119.243 119.800 0.007 0.000 2.079 53 Q HA -0.117 4.223 4.340 0.000 0.000 0.200 53 Q C 2.029 178.033 176.000 0.007 0.000 0.974 53 Q CA 1.706 57.513 55.803 0.007 0.000 0.840 53 Q CB -0.206 28.536 28.738 0.006 0.000 0.898 53 Q HN 0.849 nan 8.270 nan 0.000 0.430 54 E N -0.124 120.080 120.200 0.006 0.000 2.072 54 E HA -0.155 4.195 4.350 0.000 0.000 0.191 54 E C 1.473 178.078 176.600 0.009 0.000 0.985 54 E CA 0.778 57.182 56.400 0.006 0.000 0.801 54 E CB 0.012 29.714 29.700 0.003 0.000 0.750 54 E HN 0.342 nan 8.360 nan 0.000 0.452 55 L N 0.049 121.278 121.223 0.009 0.000 2.418 55 L HA 0.148 4.488 4.340 0.000 0.000 0.218 55 L C 1.637 178.517 176.870 0.017 0.000 1.125 55 L CA 0.318 55.166 54.840 0.014 0.000 0.835 55 L CB -0.503 41.565 42.059 0.014 0.000 0.953 55 L HN 0.393 nan 8.230 nan 0.000 0.454 56 G N 0.672 109.481 108.800 0.014 0.000 2.583 56 G HA2 -0.451 3.509 3.960 0.000 0.000 0.292 56 G HA3 -0.451 3.509 3.960 0.000 0.000 0.292 56 G C 0.954 175.864 174.900 0.016 0.000 1.203 56 G CA 0.512 45.621 45.100 0.014 0.000 0.987 56 G HN 0.356 nan 8.290 nan 0.000 0.554 57 A N -0.110 122.720 122.820 0.017 0.000 2.121 57 A HA 0.399 4.719 4.320 0.000 0.000 0.218 57 A C 2.850 180.446 177.584 0.021 0.000 1.154 57 A CA 2.648 54.695 52.037 0.017 0.000 0.679 57 A CB -0.791 18.218 19.000 0.015 0.000 0.795 57 A HN 2.217 nan 8.150 nan 0.000 0.458 58 A N -0.412 122.422 122.820 0.025 0.000 2.067 58 A HA 0.196 4.516 4.320 0.000 0.000 0.219 58 A C 0.988 178.592 177.584 0.032 0.000 1.158 58 A CA 0.863 52.919 52.037 0.032 0.000 0.661 58 A CB -0.563 18.461 19.000 0.040 0.000 0.801 58 A HN 0.314 nan 8.150 nan 0.000 0.452 59 V N 0.195 120.125 119.914 0.027 0.000 2.455 59 V HA 0.341 4.461 4.120 0.000 0.000 0.273 59 V C 1.360 177.470 176.094 0.026 0.000 1.045 59 V CA 0.318 62.634 62.300 0.026 0.000 0.976 59 V CB 0.628 32.464 31.823 0.021 0.000 0.993 59 V HN 0.438 nan 8.190 nan 0.000 0.475 60 A N 4.205 127.043 122.820 0.031 0.000 1.997 60 A HA 0.729 5.049 4.320 0.000 0.000 0.212 60 A C 1.018 178.622 177.584 0.033 0.000 1.178 60 A CA 0.887 52.942 52.037 0.031 0.000 0.698 60 A CB 0.190 19.211 19.000 0.036 0.000 0.842 60 A HN 1.245 nan 8.150 nan 0.000 0.458 61 A N -0.170 122.672 122.820 0.037 0.000 2.594 61 A HA 0.602 4.922 4.320 0.000 0.000 0.296 61 A C -0.595 177.010 177.584 0.036 0.000 1.061 61 A CA -0.773 51.287 52.037 0.039 0.000 0.689 61 A CB 0.816 19.848 19.000 0.053 0.000 1.280 61 A HN 0.555 nan 8.150 nan 0.000 0.406 62 R N 1.155 121.674 120.500 0.032 0.000 2.664 62 R HA 0.880 5.220 4.340 0.000 0.000 0.286 62 R C -1.456 174.867 176.300 0.037 0.000 0.967 62 R CA -0.621 55.496 56.100 0.030 0.000 0.933 62 R CB 1.292 31.604 30.300 0.021 0.000 1.146 62 R HN 0.512 nan 8.270 nan 0.000 0.468 63 I N 2.576 123.172 120.570 0.043 0.000 2.529 63 I HA 0.167 4.337 4.170 0.000 0.000 0.284 63 I C -0.627 175.518 176.117 0.046 0.000 1.088 63 I CA -1.272 60.059 61.300 0.052 0.000 1.062 63 I CB 2.441 40.490 38.000 0.082 0.000 1.218 63 I HN 0.392 nan 8.210 nan 0.000 0.442 64 V N 5.632 125.568 119.914 0.037 0.000 2.415 64 V HA 0.646 4.766 4.120 0.000 0.000 0.267 64 V C 0.491 176.609 176.094 0.040 0.000 1.042 64 V CA 0.079 62.399 62.300 0.033 0.000 1.000 64 V CB 0.549 32.387 31.823 0.025 0.000 1.015 64 V HN 0.831 nan 8.190 nan 0.000 0.478 65 A N 4.047 126.895 122.820 0.048 0.000 2.566 65 A HA 0.634 4.954 4.320 0.000 0.000 0.297 65 A C -1.314 176.307 177.584 0.062 0.000 1.059 65 A CA -0.672 51.399 52.037 0.057 0.000 0.691 65 A CB 1.703 20.749 19.000 0.076 0.000 1.282 65 A HN 0.604 nan 8.150 nan 0.000 0.401 66 D N 1.683 122.120 120.400 0.063 0.000 2.317 66 D HA 0.358 4.999 4.640 0.000 0.000 0.234 66 D C 1.549 177.913 176.300 0.107 0.000 1.112 66 D CA 0.339 54.383 54.000 0.073 0.000 0.840 66 D CB 1.599 42.436 40.800 0.062 0.000 1.078 66 D HN 0.700 nan 8.370 nan 0.000 0.486 67 V N 1.909 121.898 119.914 0.124 0.000 2.688 67 V HA -0.205 3.915 4.120 0.000 0.000 0.256 67 V C 1.706 177.971 176.094 0.285 0.000 1.084 67 V CA 2.200 64.609 62.300 0.182 0.000 1.103 67 V CB -1.535 30.372 31.823 0.140 0.000 0.688 67 V HN 0.674 nan 8.190 nan 0.000 0.480 68 T N -2.939 111.755 114.554 0.234 0.000 3.118 68 T HA -0.013 4.337 4.350 0.000 0.000 0.260 68 T C 0.776 175.640 174.700 0.273 0.000 1.139 68 T CA 0.693 62.988 62.100 0.326 0.000 1.085 68 T CB -0.477 68.513 68.868 0.204 0.000 0.934 68 T HN 0.561 nan 8.240 nan 0.000 0.518 69 D N 1.188 121.672 120.400 0.139 0.000 2.441 69 D HA 0.538 5.178 4.640 0.000 0.000 0.221 69 D C 1.227 177.452 176.300 -0.126 0.000 1.156 69 D CA -0.162 53.831 54.000 -0.011 0.000 0.896 69 D CB 1.067 41.870 40.800 0.006 0.000 1.028 69 D HN 0.212 nan 8.370 nan 0.000 0.509 70 A N 4.189 126.720 122.820 -0.482 0.000 1.933 70 A HA -0.174 4.146 4.320 0.000 0.000 0.218 70 A C 1.865 179.277 177.584 -0.288 0.000 1.175 70 A CA 1.220 52.867 52.037 -0.651 0.000 0.628 70 A CB -0.241 17.911 19.000 -1.413 0.000 0.814 70 A HN 0.660 nan 8.150 nan 0.000 0.444 71 E N -0.368 119.688 120.200 -0.240 0.000 2.150 71 E HA -0.045 4.305 4.350 0.000 0.000 0.193 71 E C 2.255 178.801 176.600 -0.091 0.000 0.985 71 E CA 0.741 57.052 56.400 -0.148 0.000 0.814 71 E CB -0.243 29.383 29.700 -0.123 0.000 0.752 71 E HN 0.631 nan 8.360 nan 0.000 0.466 72 A N 1.049 123.832 122.820 -0.063 0.000 1.933 72 A HA -0.170 4.150 4.320 0.000 0.000 0.218 72 A C 2.105 179.692 177.584 0.005 0.000 1.175 72 A CA 1.124 53.151 52.037 -0.017 0.000 0.628 72 A CB -0.208 18.798 19.000 0.010 0.000 0.814 72 A HN 0.114 nan 8.150 nan 0.000 0.444 73 M N -0.566 119.046 119.600 0.021 0.000 2.156 73 M HA -0.071 4.409 4.480 0.000 0.000 0.264 73 M C 2.177 178.435 176.300 -0.070 0.000 1.067 73 M CA 1.879 57.220 55.300 0.068 0.000 1.131 73 M CB -1.902 30.799 32.600 0.168 0.000 1.368 73 M HN 0.417 nan 8.290 nan 0.000 0.416 74 T N 1.330 115.825 114.554 -0.097 0.000 2.746 74 T HA -0.081 4.269 4.350 0.000 0.000 0.267 74 T C 1.909 176.508 174.700 -0.167 0.000 1.039 74 T CA 1.677 63.685 62.100 -0.153 0.000 1.142 74 T CB -0.326 68.470 68.868 -0.120 0.000 0.866 74 T HN 0.474 nan 8.240 nan 0.000 0.444 75 A N 1.379 124.134 122.820 -0.108 0.000 1.933 75 A HA 0.192 4.512 4.320 0.000 0.000 0.218 75 A C 2.647 180.178 177.584 -0.088 0.000 1.175 75 A CA 1.747 53.733 52.037 -0.086 0.000 0.628 75 A CB -1.059 17.911 19.000 -0.051 0.000 0.814 75 A HN 0.504 nan 8.150 nan 0.000 0.444 76 A N -0.113 122.668 122.820 -0.065 0.000 1.902 76 A HA 0.153 4.473 4.320 0.000 0.000 0.217 76 A C 2.482 179.986 177.584 -0.134 0.000 1.181 76 A CA 2.089 54.136 52.037 0.017 0.000 0.623 76 A CB -0.944 18.159 19.000 0.172 0.000 0.818 76 A HN 1.036 nan 8.150 nan 0.000 0.443 77 A N -0.306 122.154 122.820 -0.600 0.000 1.930 77 A HA 0.247 4.567 4.320 0.000 0.000 0.217 77 A C 2.470 179.835 177.584 -0.364 0.000 1.175 77 A CA 1.785 53.222 52.037 -1.000 0.000 0.627 77 A CB -0.910 17.333 19.000 -1.262 0.000 0.815 77 A HN 1.011 nan 8.150 nan 0.000 0.443 78 A N -0.087 122.588 122.820 -0.242 0.000 1.908 78 A HA -0.212 4.108 4.320 0.000 0.000 0.218 78 A C 2.039 179.579 177.584 -0.073 0.000 1.181 78 A CA 1.861 53.819 52.037 -0.132 0.000 0.627 78 A CB -0.546 18.390 19.000 -0.107 0.000 0.818 78 A HN 0.685 nan 8.150 nan 0.000 0.445 79 E N -0.132 120.036 120.200 -0.053 0.000 2.051 79 E HA -0.128 4.222 4.350 0.000 0.000 0.192 79 E C 2.166 178.779 176.600 0.021 0.000 0.991 79 E CA 1.098 57.494 56.400 -0.007 0.000 0.799 79 E CB -0.285 29.423 29.700 0.012 0.000 0.748 79 E HN 0.517 nan 8.360 nan 0.000 0.449 80 A N 1.440 124.291 122.820 0.052 0.000 1.877 80 A HA -0.202 4.118 4.320 0.000 0.000 0.216 80 A C 2.057 179.681 177.584 0.067 0.000 1.186 80 A CA 1.592 53.697 52.037 0.114 0.000 0.620 80 A CB -0.543 18.630 19.000 0.288 0.000 0.822 80 A HN 0.259 nan 8.150 nan 0.000 0.443 81 E N -0.142 120.072 120.200 0.024 0.000 2.153 81 E HA -0.126 4.224 4.350 0.000 0.000 0.194 81 E C 2.231 178.830 176.600 -0.001 0.000 0.988 81 E CA 1.091 57.493 56.400 0.005 0.000 0.811 81 E CB -0.477 29.201 29.700 -0.038 0.000 0.746 81 E HN 0.589 nan 8.360 nan 0.000 0.466 82 A N 0.700 123.517 122.820 -0.005 0.000 2.070 82 A HA -0.096 4.224 4.320 0.000 0.000 0.220 82 A C 2.449 180.037 177.584 0.006 0.000 1.159 82 A CA 1.063 53.098 52.037 -0.004 0.000 0.656 82 A CB -0.166 18.830 19.000 -0.008 0.000 0.800 82 A HN 0.124 nan 8.150 nan 0.000 0.453 83 V N -1.802 118.122 119.914 0.017 0.000 2.492 83 V HA 0.443 4.563 4.120 0.000 0.000 0.241 83 V C 1.013 177.119 176.094 0.020 0.000 1.041 83 V CA 1.297 63.609 62.300 0.021 0.000 1.057 83 V CB -0.428 31.413 31.823 0.030 0.000 0.711 83 V HN 0.759 nan 8.190 nan 0.000 0.468 84 A N -0.347 122.489 122.820 0.027 0.000 2.599 84 A HA 0.657 4.977 4.320 0.000 0.000 0.294 84 A C -3.157 174.444 177.584 0.029 0.000 1.055 84 A CA -1.023 51.028 52.037 0.024 0.000 0.683 84 A CB 0.864 19.880 19.000 0.027 0.000 1.278 84 A HN 0.036 nan 8.150 nan 0.000 0.412 85 P HA 0.256 nan 4.420 nan 0.000 0.267 85 P C -0.399 176.923 177.300 0.038 0.000 1.209 85 P CA 0.290 63.401 63.100 0.019 0.000 0.763 85 P CB 0.691 32.391 31.700 0.000 0.000 0.816 86 V N 3.896 123.852 119.914 0.070 0.000 2.368 86 V HA 0.090 4.210 4.120 0.000 0.000 0.266 86 V C 1.548 177.678 176.094 0.061 0.000 1.045 86 V CA 0.382 62.740 62.300 0.097 0.000 0.899 86 V CB 0.632 32.591 31.823 0.226 0.000 1.006 86 V HN 0.695 nan 8.190 nan 0.000 0.470 87 S N 4.573 120.287 115.700 0.024 0.000 2.539 87 S HA 0.431 4.901 4.470 0.000 0.000 0.221 87 S C 0.188 174.785 174.600 -0.006 0.000 0.987 87 S CA -0.107 58.093 58.200 -0.001 0.000 0.929 87 S CB 0.084 63.270 63.200 -0.023 0.000 0.832 87 S HN 0.490 nan 8.310 nan 0.000 0.492 88 I N 1.619 122.192 120.570 0.004 0.000 2.582 88 I HA 0.547 4.717 4.170 0.000 0.000 0.292 88 I C -1.551 174.574 176.117 0.013 0.000 1.066 88 I CA -1.048 60.259 61.300 0.012 0.000 1.053 88 I CB 2.354 40.348 38.000 -0.010 0.000 1.241 88 I HN 0.107 nan 8.210 nan 0.000 0.421 89 L N 7.411 128.644 121.223 0.017 0.000 2.385 89 L HA 0.689 5.029 4.340 0.000 0.000 0.273 89 L C -1.355 175.517 176.870 0.003 0.000 0.990 89 L CA -0.465 54.340 54.840 -0.058 0.000 0.821 89 L CB 1.984 44.008 42.059 -0.059 0.000 1.279 89 L HN 0.317 nan 8.230 nan 0.000 0.412 90 V N 4.587 124.481 119.914 -0.032 0.000 2.409 90 V HA 0.434 4.554 4.120 0.000 0.000 0.291 90 V C -0.333 175.726 176.094 -0.058 0.000 1.020 90 V CA -0.526 61.763 62.300 -0.019 0.000 0.848 90 V CB 1.528 33.318 31.823 -0.056 0.000 0.990 90 V HN 0.809 nan 8.190 nan 0.000 0.430 91 N N 2.725 121.407 118.700 -0.029 0.000 2.678 91 N HA 0.219 4.959 4.740 0.000 0.000 0.231 91 N C 0.783 176.278 175.510 -0.025 0.000 1.038 91 N CA -0.146 52.889 53.050 -0.025 0.000 0.932 91 N CB 1.193 39.679 38.487 -0.001 0.000 1.176 91 N HN 0.592 nan 8.380 nan 0.000 0.511 92 S N 1.192 116.870 115.700 -0.037 0.000 2.511 92 S HA 0.253 4.723 4.470 0.000 0.000 0.214 92 S C 0.722 175.315 174.600 -0.012 0.000 0.997 92 S CA -0.441 57.741 58.200 -0.031 0.000 0.908 92 S CB 0.171 63.339 63.200 -0.053 0.000 0.803 92 S HN 0.624 nan 8.310 nan 0.000 0.504 93 A N 0.970 123.786 122.820 -0.007 0.000 2.548 93 A HA 0.557 4.877 4.320 0.000 0.000 0.247 93 A C 0.634 178.226 177.584 0.014 0.000 1.067 93 A CA 0.639 52.681 52.037 0.009 0.000 0.757 93 A CB -0.507 18.505 19.000 0.020 0.000 0.996 93 A HN 0.668 nan 8.150 nan 0.000 0.504 94 G N 0.834 109.650 108.800 0.028 0.000 2.579 94 G HA2 0.575 4.535 3.960 0.000 0.000 0.292 94 G HA3 0.575 4.535 3.960 0.000 0.000 0.292 94 G C -0.915 174.026 174.900 0.069 0.000 1.484 94 G CA -0.099 45.028 45.100 0.044 0.000 0.813 94 G HN 1.550 nan 8.290 nan 0.000 0.515 95 I N -1.973 118.655 120.570 0.096 0.000 3.074 95 I HA 0.963 5.133 4.170 0.000 0.000 0.310 95 I C -0.300 175.915 176.117 0.164 0.000 1.153 95 I CA -1.608 59.748 61.300 0.093 0.000 0.993 95 I CB 2.497 40.531 38.000 0.057 0.000 1.237 95 I HN 0.973 nan 8.210 nan 0.000 0.443 96 A N 3.422 126.282 122.820 0.066 0.000 2.374 96 A HA 0.884 5.204 4.320 0.000 0.000 0.305 96 A C -0.927 176.656 177.584 -0.002 0.000 1.053 96 A CA -0.732 51.278 52.037 -0.045 0.000 0.726 96 A CB 1.452 20.225 19.000 -0.379 0.000 1.229 96 A HN 0.648 nan 8.150 nan 0.000 0.431 97 R N 2.388 122.925 120.500 0.061 0.000 2.532 97 R HA 0.409 4.749 4.340 0.000 0.000 0.297 97 R C -1.208 175.215 176.300 0.205 0.000 0.984 97 R CA -0.593 55.575 56.100 0.113 0.000 0.884 97 R CB 1.449 31.817 30.300 0.114 0.000 1.182 97 R HN 0.735 nan 8.270 nan 0.000 0.442 98 L N 5.204 126.518 121.223 0.151 0.000 2.410 98 L HA 0.287 4.627 4.340 0.000 0.000 0.273 98 L C 0.501 177.533 176.870 0.269 0.000 1.152 98 L CA 0.114 55.048 54.840 0.157 0.000 0.855 98 L CB 0.228 42.346 42.059 0.099 0.000 1.129 98 L HN 0.596 nan 8.230 nan 0.000 0.463 99 H N 0.351 119.511 119.070 0.150 0.000 3.085 99 H HA 0.334 4.890 4.556 0.000 0.000 0.356 99 H C -1.769 173.676 175.328 0.194 0.000 1.178 99 H CA -1.057 55.084 56.048 0.154 0.000 1.214 99 H CB 1.184 31.032 29.762 0.143 0.000 1.881 99 H HN 0.385 nan 8.280 nan 0.000 0.538 100 D N 1.617 122.126 120.400 0.181 0.000 2.304 100 D HA 0.291 4.931 4.640 0.000 0.000 0.250 100 D C 1.329 177.689 176.300 0.100 0.000 1.107 100 D CA 0.248 54.309 54.000 0.101 0.000 0.885 100 D CB 1.804 42.669 40.800 0.108 0.000 1.192 100 D HN 0.700 nan 8.370 nan 0.000 0.436 101 A N 2.732 125.550 122.820 -0.003 0.000 1.883 101 A HA -0.151 4.169 4.320 0.000 0.000 0.217 101 A C 1.938 179.557 177.584 0.058 0.000 1.186 101 A CA 1.111 53.186 52.037 0.064 0.000 0.624 101 A CB -0.527 18.453 19.000 -0.034 0.000 0.822 101 A HN 0.632 nan 8.150 nan 0.000 0.444 102 L N -0.663 120.566 121.223 0.009 0.000 2.599 102 L HA 0.067 4.407 4.340 0.000 0.000 0.230 102 L C 0.597 177.487 176.870 0.034 0.000 1.141 102 L CA 0.269 55.114 54.840 0.008 0.000 0.877 102 L CB 0.013 42.063 42.059 -0.014 0.000 1.009 102 L HN 0.270 nan 8.230 nan 0.000 0.447 103 E N -0.111 120.130 120.200 0.069 0.000 3.575 103 E HA 0.204 4.554 4.350 0.000 0.000 0.201 103 E C -0.409 176.260 176.600 0.115 0.000 0.999 103 E CA 0.028 56.475 56.400 0.078 0.000 1.315 103 E CB 1.007 30.754 29.700 0.078 0.000 1.146 103 E HN -0.003 nan 8.360 nan 0.000 0.453 104 T N 1.052 115.681 114.554 0.125 0.000 2.799 104 T HA 0.106 4.456 4.350 0.000 0.000 0.286 104 T C -0.120 174.615 174.700 0.058 0.000 0.973 104 T CA -0.452 61.731 62.100 0.139 0.000 1.035 104 T CB 1.488 70.478 68.868 0.203 0.000 0.932 104 T HN -0.040 nan 8.240 nan 0.000 0.469 105 D N 2.581 123.001 120.400 0.033 0.000 2.358 105 D HA 0.027 4.667 4.640 0.000 0.000 0.258 105 D C 0.667 176.986 176.300 0.032 0.000 1.223 105 D CA -0.295 53.720 54.000 0.025 0.000 0.886 105 D CB 0.850 41.663 40.800 0.023 0.000 1.120 105 D HN 0.392 nan 8.370 nan 0.000 0.482 106 D N 3.310 123.731 120.400 0.035 0.000 2.172 106 D HA -0.206 4.434 4.640 0.000 0.000 0.196 106 D C 1.700 178.060 176.300 0.100 0.000 0.999 106 D CA 1.384 55.419 54.000 0.059 0.000 0.856 106 D CB -0.079 40.741 40.800 0.034 0.000 0.934 106 D HN 0.554 nan 8.370 nan 0.000 0.453 107 A N 0.037 122.895 122.820 0.062 0.000 2.015 107 A HA -0.119 4.201 4.320 0.000 0.000 0.219 107 A C 2.328 179.940 177.584 0.047 0.000 1.163 107 A CA 1.707 53.779 52.037 0.059 0.000 0.646 107 A CB -0.594 18.430 19.000 0.040 0.000 0.806 107 A HN 0.209 nan 8.150 nan 0.000 0.448 108 T N -1.303 113.264 114.554 0.021 0.000 2.770 108 T HA -0.147 4.203 4.350 0.000 0.000 0.263 108 T C 1.623 176.292 174.700 -0.051 0.000 1.039 108 T CA 1.039 63.117 62.100 -0.037 0.000 1.142 108 T CB -0.311 68.486 68.868 -0.118 0.000 0.868 108 T HN 0.729 nan 8.240 nan 0.000 0.435 109 W N 2.785 123.979 121.300 -0.175 0.000 2.335 109 W HA -0.138 4.522 4.660 0.000 0.000 0.311 109 W C 2.073 178.567 176.519 -0.041 0.000 1.213 109 W CA 1.191 58.465 57.345 -0.117 0.000 1.274 109 W CB -0.374 29.037 29.460 -0.082 0.000 1.148 109 W HN 0.207 nan 8.180 nan 0.000 0.498 110 R N 0.090 120.689 120.500 0.165 0.000 2.081 110 R HA -0.224 4.116 4.340 0.000 0.000 0.235 110 R C 2.423 178.716 176.300 -0.013 0.000 1.131 110 R CA 1.888 58.046 56.100 0.096 0.000 0.960 110 R CB -0.926 29.461 30.300 0.145 0.000 0.856 110 R HN 0.350 nan 8.270 nan 0.000 0.436 111 Q N 0.785 120.579 119.800 -0.010 0.000 2.061 111 Q HA -0.160 4.180 4.340 0.000 0.000 0.204 111 Q C 2.088 178.057 176.000 -0.051 0.000 0.984 111 Q CA 1.793 57.590 55.803 -0.011 0.000 0.846 111 Q CB 0.083 28.824 28.738 0.004 0.000 0.902 111 Q HN 0.184 nan 8.270 nan 0.000 0.421 112 V N 0.784 120.633 119.914 -0.108 0.000 2.295 112 V HA -0.289 3.831 4.120 0.000 0.000 0.246 112 V C 2.462 178.445 176.094 -0.185 0.000 1.049 112 V CA 1.564 63.791 62.300 -0.122 0.000 1.024 112 V CB -0.468 31.277 31.823 -0.129 0.000 0.648 112 V HN 0.474 nan 8.190 nan 0.000 0.447 113 M N -0.284 119.141 119.600 -0.291 0.000 2.159 113 M HA -0.103 4.377 4.480 0.000 0.000 0.263 113 M C 2.399 178.614 176.300 -0.141 0.000 1.063 113 M CA 2.116 57.257 55.300 -0.265 0.000 1.110 113 M CB -1.452 30.963 32.600 -0.308 0.000 1.374 113 M HN 0.415 nan 8.290 nan 0.000 0.411 114 A N 0.003 122.779 122.820 -0.073 0.000 1.858 114 A HA -0.082 4.238 4.320 0.000 0.000 0.216 114 A C 2.435 180.015 177.584 -0.008 0.000 1.190 114 A CA 1.874 53.911 52.037 -0.001 0.000 0.617 114 A CB -0.967 18.069 19.000 0.060 0.000 0.827 114 A HN 0.285 nan 8.150 nan 0.000 0.443 115 V N 0.853 120.762 119.914 -0.009 0.000 2.270 115 V HA -0.230 3.890 4.120 0.000 0.000 0.245 115 V C 2.204 178.277 176.094 -0.034 0.000 1.043 115 V CA 2.220 64.522 62.300 0.005 0.000 1.014 115 V CB -1.013 30.819 31.823 0.015 0.000 0.645 115 V HN 0.541 nan 8.190 nan 0.000 0.447 116 N N -0.420 118.235 118.700 -0.074 0.000 2.331 116 N HA -0.050 4.690 4.740 0.000 0.000 0.180 116 N C 1.387 176.822 175.510 -0.126 0.000 1.019 116 N CA 1.150 54.138 53.050 -0.103 0.000 0.881 116 N CB 0.122 38.515 38.487 -0.157 0.000 0.972 116 N HN 0.408 nan 8.380 nan 0.000 0.435 117 V N 0.086 119.912 119.914 -0.148 0.000 2.870 117 V HA 0.058 4.178 4.120 0.000 0.000 0.232 117 V C 1.262 177.224 176.094 -0.220 0.000 1.161 117 V CA 0.606 62.804 62.300 -0.170 0.000 1.204 117 V CB -0.300 31.411 31.823 -0.187 0.000 1.003 117 V HN -0.028 nan 8.190 nan 0.000 0.499 118 D N 1.652 121.890 120.400 -0.269 0.000 2.117 118 D HA -0.111 4.529 4.640 0.000 0.000 0.197 118 D C 2.129 178.017 176.300 -0.686 0.000 0.987 118 D CA 1.816 55.481 54.000 -0.557 0.000 0.829 118 D CB -0.635 39.945 40.800 -0.366 0.000 0.961 118 D HN 0.444 nan 8.370 nan 0.000 0.460 119 G N 0.754 109.413 108.800 -0.236 0.000 2.422 119 G HA2 -0.273 3.687 3.960 0.000 0.000 0.218 119 G HA3 -0.273 3.687 3.960 0.000 0.000 0.218 119 G C 1.561 176.448 174.900 -0.022 0.000 1.146 119 G CA 0.747 45.838 45.100 -0.016 0.000 0.769 119 G HN 0.225 nan 8.290 nan 0.000 0.547 120 M N -0.694 118.869 119.600 -0.061 0.000 2.159 120 M HA 0.037 4.517 4.480 0.000 0.000 0.263 120 M C 2.220 178.523 176.300 0.006 0.000 1.063 120 M CA 1.379 56.671 55.300 -0.013 0.000 1.110 120 M CB -0.154 32.430 32.600 -0.028 0.000 1.374 120 M HN 0.228 nan 8.290 nan 0.000 0.411 121 F N -0.082 119.723 119.950 -0.243 0.000 2.146 121 F HA -0.125 4.402 4.527 0.000 0.000 0.298 121 F C 1.379 177.171 175.800 -0.014 0.000 1.096 121 F CA 1.550 59.423 58.000 -0.212 0.000 1.275 121 F CB -0.766 37.974 39.000 -0.434 0.000 1.008 121 F HN 0.228 nan 8.300 nan 0.000 0.480 122 W N 0.308 121.606 121.300 -0.003 0.000 2.338 122 W HA -0.165 4.495 4.660 0.000 0.000 0.304 122 W C 2.621 179.095 176.519 -0.075 0.000 1.212 122 W CA 0.847 58.138 57.345 -0.089 0.000 1.264 122 W CB -0.918 28.562 29.460 0.034 0.000 1.142 122 W HN 0.086 nan 8.180 nan 0.000 0.512 123 A N 0.183 123.146 122.820 0.237 0.000 1.898 123 A HA -0.169 4.151 4.320 0.000 0.000 0.216 123 A C 1.986 179.737 177.584 0.278 0.000 1.181 123 A CA 1.998 54.211 52.037 0.292 0.000 0.620 123 A CB -1.073 18.073 19.000 0.242 0.000 0.819 123 A HN 0.184 nan 8.150 nan 0.000 0.442 124 S N -0.735 115.043 115.700 0.131 0.000 2.368 124 S HA -0.168 4.302 4.470 0.000 0.000 0.225 124 S C 2.080 176.804 174.600 0.207 0.000 1.030 124 S CA 1.362 59.669 58.200 0.178 0.000 0.999 124 S CB -0.344 62.936 63.200 0.133 0.000 0.844 124 S HN 0.649 nan 8.310 nan 0.000 0.459 125 R N 1.216 121.677 120.500 -0.063 0.000 2.081 125 R HA -0.095 4.245 4.340 0.000 0.000 0.235 125 R C 2.383 178.684 176.300 0.002 0.000 1.131 125 R CA 1.382 57.453 56.100 -0.048 0.000 0.960 125 R CB -0.479 29.588 30.300 -0.388 0.000 0.856 125 R HN 0.390 nan 8.270 nan 0.000 0.436 126 A N 0.135 122.948 122.820 -0.012 0.000 1.858 126 A HA -0.128 4.192 4.320 0.000 0.000 0.216 126 A C 1.919 179.362 177.584 -0.234 0.000 1.190 126 A CA 1.251 53.206 52.037 -0.136 0.000 0.617 126 A CB -0.645 18.250 19.000 -0.175 0.000 0.827 126 A HN 0.386 nan 8.150 nan 0.000 0.443 127 F N -0.017 119.927 119.950 -0.009 0.000 2.416 127 F HA 0.138 4.665 4.527 0.000 0.000 0.296 127 F C 2.553 178.309 175.800 -0.073 0.000 1.099 127 F CA 0.694 58.679 58.000 -0.024 0.000 1.427 127 F CB -0.462 38.542 39.000 0.006 0.000 1.079 127 F HN 0.286 nan 8.300 nan 0.000 0.536 128 G N -0.284 108.560 108.800 0.072 0.000 2.443 128 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 128 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 128 G C 1.783 176.448 174.900 -0.393 0.000 1.131 128 G CA 0.413 45.377 45.100 -0.225 0.000 0.775 128 G HN 0.209 nan 8.290 nan 0.000 0.547 129 R N 0.479 120.844 120.500 -0.225 0.000 2.094 129 R HA -0.092 4.248 4.340 0.000 0.000 0.239 129 R C 2.766 178.944 176.300 -0.204 0.000 1.137 129 R CA 1.708 57.682 56.100 -0.210 0.000 0.943 129 R CB -0.359 29.864 30.300 -0.128 0.000 0.850 129 R HN 0.290 nan 8.270 nan 0.000 0.433 130 A N 0.327 123.054 122.820 -0.154 0.000 2.014 130 A HA -0.080 4.240 4.320 0.000 0.000 0.218 130 A C 2.150 179.657 177.584 -0.129 0.000 1.163 130 A CA 1.055 53.020 52.037 -0.119 0.000 0.652 130 A CB -0.284 18.668 19.000 -0.079 0.000 0.808 130 A HN 0.338 nan 8.150 nan 0.000 0.449 131 M N -0.783 118.723 119.600 -0.157 0.000 2.067 131 M HA -0.139 4.341 4.480 0.000 0.000 0.260 131 M C 2.100 178.265 176.300 -0.224 0.000 1.069 131 M CA 1.548 56.750 55.300 -0.163 0.000 1.117 131 M CB -0.542 31.956 32.600 -0.171 0.000 1.334 131 M HN 0.229 nan 8.290 nan 0.000 0.407 132 V N 0.541 120.234 119.914 -0.369 0.000 2.343 132 V HA -0.259 3.861 4.120 0.000 0.000 0.247 132 V C 2.653 178.623 176.094 -0.207 0.000 1.051 132 V CA 2.007 64.085 62.300 -0.370 0.000 1.036 132 V CB -1.249 30.210 31.823 -0.607 0.000 0.654 132 V HN 0.535 nan 8.190 nan 0.000 0.451 133 A N -0.142 122.573 122.820 -0.174 0.000 1.933 133 A HA -0.226 4.094 4.320 0.000 0.000 0.218 133 A C 2.342 179.874 177.584 -0.087 0.000 1.175 133 A CA 1.770 53.741 52.037 -0.109 0.000 0.628 133 A CB -0.475 18.469 19.000 -0.094 0.000 0.814 133 A HN 0.522 nan 8.150 nan 0.000 0.444 134 R N -1.623 118.822 120.500 -0.091 0.000 2.276 134 R HA 0.141 4.481 4.340 0.000 0.000 0.203 134 R C 1.263 177.525 176.300 -0.063 0.000 1.017 134 R CA 0.546 56.606 56.100 -0.067 0.000 1.010 134 R CB -0.161 30.104 30.300 -0.059 0.000 0.900 134 R HN 0.718 nan 8.270 nan 0.000 0.469 135 G N 0.335 109.088 108.800 -0.079 0.000 2.147 135 G HA2 -0.251 3.709 3.960 0.000 0.000 0.244 135 G HA3 -0.251 3.709 3.960 0.000 0.000 0.244 135 G C -0.178 174.691 174.900 -0.051 0.000 1.005 135 G CA 0.165 45.229 45.100 -0.061 0.000 0.713 135 G HN 0.588 nan 8.290 nan 0.000 0.515 136 A N -1.554 121.227 122.820 -0.063 0.000 2.577 136 A HA 1.099 5.419 4.320 0.000 0.000 0.297 136 A C 0.189 177.741 177.584 -0.053 0.000 1.060 136 A CA 0.505 52.514 52.037 -0.047 0.000 0.697 136 A CB 1.331 20.306 19.000 -0.042 0.000 1.281 136 A HN 2.308 nan 8.150 nan 0.000 0.402 137 G N -0.861 107.918 108.800 -0.035 0.000 2.338 137 G HA2 0.808 4.768 3.960 0.000 0.000 0.295 137 G HA3 0.808 4.768 3.960 0.000 0.000 0.295 137 G C -1.057 173.841 174.900 -0.004 0.000 1.461 137 G CA 0.343 45.428 45.100 -0.025 0.000 0.817 137 G HN 2.289 nan 8.290 nan 0.000 0.556 138 A N -0.060 122.762 122.820 0.004 0.000 2.459 138 A HA 0.826 5.146 4.320 0.000 0.000 0.296 138 A C -0.951 176.657 177.584 0.041 0.000 1.039 138 A CA -0.503 51.540 52.037 0.010 0.000 0.698 138 A CB 1.108 20.086 19.000 -0.036 0.000 1.261 138 A HN 0.929 nan 8.150 nan 0.000 0.405 139 I N 2.124 122.734 120.570 0.066 0.000 2.465 139 I HA 0.517 4.687 4.170 0.000 0.000 0.291 139 I C -0.889 175.262 176.117 0.057 0.000 1.014 139 I CA -1.069 60.279 61.300 0.080 0.000 1.093 139 I CB 2.203 40.283 38.000 0.133 0.000 1.267 139 I HN 0.319 nan 8.210 nan 0.000 0.431 140 V N 5.484 125.434 119.914 0.059 0.000 2.407 140 V HA 0.386 4.506 4.120 0.000 0.000 0.291 140 V C -0.381 175.732 176.094 0.031 0.000 1.018 140 V CA -0.792 61.537 62.300 0.048 0.000 0.842 140 V CB 1.599 33.472 31.823 0.085 0.000 0.996 140 V HN 0.631 nan 8.190 nan 0.000 0.426 141 N N 4.204 122.914 118.700 0.017 0.000 2.456 141 N HA 0.426 5.166 4.740 0.000 0.000 0.288 141 N C -0.773 174.740 175.510 0.005 0.000 1.059 141 N CA -0.607 52.449 53.050 0.010 0.000 0.946 141 N CB 2.225 40.719 38.487 0.012 0.000 1.150 141 N HN 0.405 nan 8.380 nan 0.000 0.479 142 L N 2.535 123.759 121.223 0.001 0.000 2.334 142 L HA 0.283 4.623 4.340 0.000 0.000 0.286 142 L C 1.424 178.301 176.870 0.011 0.000 1.108 142 L CA 0.160 55.002 54.840 0.003 0.000 0.875 142 L CB -0.353 41.704 42.059 -0.003 0.000 1.246 142 L HN 0.597 nan 8.230 nan 0.000 0.439 143 G N 2.533 111.367 108.800 0.056 0.000 2.624 143 G HA2 0.368 4.328 3.960 0.000 0.000 0.217 143 G HA3 0.368 4.328 3.960 0.000 0.000 0.217 143 G C -0.341 174.621 174.900 0.104 0.000 1.506 143 G CA -0.076 45.127 45.100 0.171 0.000 1.072 143 G HN 0.513 nan 8.290 nan 0.000 0.568 144 S N -2.376 113.454 115.700 0.217 0.000 2.578 144 S HA 0.213 4.683 4.470 0.000 0.000 0.272 144 S C 0.972 175.597 174.600 0.041 0.000 1.145 144 S CA 0.248 58.467 58.200 0.030 0.000 0.835 144 S CB 0.922 64.078 63.200 -0.073 0.000 1.104 144 S HN 0.905 nan 8.310 nan 0.000 0.458 145 M N 1.677 121.233 119.600 -0.073 0.000 2.346 145 M HA 0.040 4.520 4.480 0.000 0.000 0.263 145 M C 1.216 177.459 176.300 -0.095 0.000 1.064 145 M CA 2.025 57.275 55.300 -0.083 0.000 1.083 145 M CB -0.781 31.683 32.600 -0.227 0.000 1.399 145 M HN 0.357 nan 8.290 nan 0.000 0.435 146 S N 0.986 116.608 115.700 -0.129 0.000 2.603 146 S HA 0.080 4.550 4.470 0.000 0.000 0.229 146 S C 1.760 176.246 174.600 -0.190 0.000 0.972 146 S CA 0.811 58.950 58.200 -0.102 0.000 0.935 146 S CB -0.415 62.808 63.200 0.039 0.000 0.769 146 S HN 0.805 nan 8.310 nan 0.000 0.536 147 G N 0.593 109.209 108.800 -0.307 0.000 2.880 147 G HA2 0.045 4.005 3.960 0.000 0.000 0.209 147 G HA3 0.045 4.005 3.960 0.000 0.000 0.209 147 G C 1.033 175.805 174.900 -0.213 0.000 1.157 147 G CA 0.494 45.265 45.100 -0.547 0.000 0.779 147 G HN 0.472 nan 8.290 nan 0.000 0.539 148 T N 0.182 114.718 114.554 -0.030 0.000 3.098 148 T HA 0.285 4.635 4.350 0.000 0.000 0.246 148 T C 0.557 175.279 174.700 0.036 0.000 0.983 148 T CA 0.661 62.792 62.100 0.052 0.000 1.094 148 T CB 0.263 69.189 68.868 0.098 0.000 1.035 148 T HN 0.290 nan 8.240 nan 0.000 0.456 149 I N -0.972 119.619 120.570 0.035 0.000 3.436 149 I HA 0.796 4.966 4.170 0.000 0.000 0.300 149 I C -1.066 175.079 176.117 0.047 0.000 1.131 149 I CA -1.714 59.626 61.300 0.066 0.000 1.001 149 I CB 0.942 39.023 38.000 0.135 0.000 1.305 149 I HN -0.250 nan 8.210 nan 0.000 0.494 150 V N 2.540 122.505 119.914 0.085 0.000 2.495 150 V HA 0.444 4.564 4.120 0.000 0.000 0.298 150 V C 0.088 176.246 176.094 0.106 0.000 1.031 150 V CA -0.746 61.609 62.300 0.091 0.000 0.871 150 V CB 1.119 33.012 31.823 0.118 0.000 0.988 150 V HN 0.777 nan 8.190 nan 0.000 0.432 151 N N 4.128 122.864 118.700 0.060 0.000 2.326 151 N HA 0.415 5.155 4.740 0.000 0.000 0.239 151 N C -0.232 175.355 175.510 0.128 0.000 1.301 151 N CA -0.175 52.903 53.050 0.047 0.000 0.909 151 N CB 0.745 39.218 38.487 -0.023 0.000 1.156 151 N HN 0.732 nan 8.380 nan 0.000 0.462 152 R N -0.637 119.969 120.500 0.177 0.000 2.643 152 R HA 0.350 4.690 4.340 0.000 0.000 0.269 152 R C -2.756 173.686 176.300 0.236 0.000 1.037 152 R CA -1.315 54.862 56.100 0.128 0.000 0.894 152 R CB 1.850 32.239 30.300 0.148 0.000 1.238 152 R HN 0.231 nan 8.270 nan 0.000 0.459 153 P HA -0.058 nan 4.420 nan 0.000 0.252 153 P C -0.493 176.548 177.300 -0.432 0.000 1.218 153 P CA 0.448 63.473 63.100 -0.125 0.000 0.807 153 P CB 0.467 32.112 31.700 -0.091 0.000 1.072 154 Q N 1.056 120.737 119.800 -0.199 0.000 2.392 154 Q HA 0.111 4.452 4.340 0.000 0.000 0.262 154 Q C -0.930 174.850 176.000 -0.367 0.000 1.003 154 Q CA 0.212 55.859 55.803 -0.260 0.000 0.888 154 Q CB 0.219 28.978 28.738 0.035 0.000 1.260 154 Q HN 0.142 nan 8.270 nan 0.000 0.435 155 F N 0.048 120.018 119.950 0.034 0.000 2.421 155 F HA 0.620 5.147 4.527 0.000 0.000 0.337 155 F C 0.340 176.067 175.800 -0.121 0.000 1.105 155 F CA -0.799 57.181 58.000 -0.033 0.000 1.049 155 F CB 2.033 41.005 39.000 -0.047 0.000 1.139 155 F HN 0.739 nan 8.300 nan 0.000 0.479 156 A N 1.069 123.920 122.820 0.051 0.000 3.306 156 A HA 0.267 4.587 4.320 0.000 0.000 0.236 156 A C 0.713 178.311 177.584 0.023 0.000 1.182 156 A CA -0.134 51.838 52.037 -0.110 0.000 1.024 156 A CB -0.536 18.493 19.000 0.049 0.000 1.384 156 A HN 0.751 nan 8.150 nan 0.000 0.751 157 S N 0.348 116.018 115.700 -0.051 0.000 2.383 157 S HA -0.224 4.246 4.470 0.000 0.000 0.229 157 S C 2.086 176.845 174.600 0.264 0.000 1.030 157 S CA 2.088 60.407 58.200 0.200 0.000 1.002 157 S CB -0.713 62.646 63.200 0.265 0.000 0.829 157 S HN 1.631 nan 8.310 nan 0.000 0.467 158 S N 0.526 116.434 115.700 0.348 0.000 2.399 158 S HA -0.152 4.318 4.470 0.000 0.000 0.231 158 S C 1.715 176.206 174.600 -0.181 0.000 1.022 158 S CA 0.920 58.945 58.200 -0.291 0.000 0.983 158 S CB -1.051 61.946 63.200 -0.338 0.000 0.803 158 S HN 0.605 nan 8.310 nan 0.000 0.480 159 Y N 2.436 122.697 120.300 -0.066 0.000 2.163 159 Y HA -0.071 4.479 4.550 0.000 0.000 0.288 159 Y C 2.449 178.282 175.900 -0.112 0.000 1.136 159 Y CA 1.688 59.734 58.100 -0.090 0.000 1.147 159 Y CB -0.350 38.089 38.460 -0.036 0.000 0.987 159 Y HN 0.119 nan 8.280 nan 0.000 0.509 160 M N 0.048 119.677 119.600 0.048 0.000 2.065 160 M HA -0.200 4.280 4.480 0.000 0.000 0.259 160 M C 2.483 178.701 176.300 -0.137 0.000 1.069 160 M CA 1.838 57.110 55.300 -0.048 0.000 1.110 160 M CB -2.048 30.578 32.600 0.044 0.000 1.328 160 M HN 0.412 nan 8.290 nan 0.000 0.405 161 A N 0.847 123.613 122.820 -0.090 0.000 1.902 161 A HA -0.145 4.175 4.320 0.000 0.000 0.217 161 A C 2.494 179.954 177.584 -0.208 0.000 1.181 161 A CA 2.557 54.538 52.037 -0.092 0.000 0.623 161 A CB -0.991 18.011 19.000 0.004 0.000 0.818 161 A HN 0.643 nan 8.150 nan 0.000 0.443 162 S N -0.358 115.157 115.700 -0.307 0.000 2.382 162 S HA -0.164 4.306 4.470 0.000 0.000 0.228 162 S C 1.829 176.218 174.600 -0.352 0.000 1.027 162 S CA 1.443 59.444 58.200 -0.331 0.000 0.991 162 S CB -0.232 62.752 63.200 -0.360 0.000 0.823 162 S HN 0.444 nan 8.310 nan 0.000 0.469 163 K N 1.299 121.425 120.400 -0.457 0.000 2.167 163 K HA 0.168 4.488 4.320 0.000 0.000 0.203 163 K C 2.404 178.666 176.600 -0.564 0.000 1.052 163 K CA 1.044 57.015 56.287 -0.527 0.000 0.956 163 K CB -1.315 30.812 32.500 -0.622 0.000 0.735 163 K HN 0.520 nan 8.250 nan 0.000 0.451 164 G N 1.527 110.087 108.800 -0.399 0.000 2.440 164 G HA2 -0.278 3.682 3.960 0.000 0.000 0.218 164 G HA3 -0.278 3.682 3.960 0.000 0.000 0.218 164 G C 1.692 176.473 174.900 -0.199 0.000 1.154 164 G CA 1.311 46.240 45.100 -0.285 0.000 0.767 164 G HN 0.373 nan 8.290 nan 0.000 0.552 165 A N -0.051 122.659 122.820 -0.183 0.000 1.930 165 A HA 0.145 4.465 4.320 0.000 0.000 0.217 165 A C 2.599 180.109 177.584 -0.123 0.000 1.175 165 A CA 1.649 53.603 52.037 -0.138 0.000 0.627 165 A CB -0.526 18.386 19.000 -0.146 0.000 0.815 165 A HN 0.253 nan 8.150 nan 0.000 0.443 166 V N -0.100 119.727 119.914 -0.144 0.000 2.287 166 V HA -0.338 3.782 4.120 0.000 0.000 0.248 166 V C 2.301 178.431 176.094 0.061 0.000 1.053 166 V CA 2.379 64.644 62.300 -0.059 0.000 1.027 166 V CB -1.196 30.587 31.823 -0.066 0.000 0.646 166 V HN 0.738 nan 8.190 nan 0.000 0.447 167 H N -1.040 117.972 119.070 -0.096 0.000 2.353 167 H HA -0.145 4.411 4.556 0.000 0.000 0.300 167 H C 2.474 177.759 175.328 -0.073 0.000 1.090 167 H CA 1.247 57.249 56.048 -0.077 0.000 1.327 167 H CB 0.175 29.895 29.762 -0.070 0.000 1.383 167 H HN 0.369 nan 8.280 nan 0.000 0.508 168 Q N 0.481 120.308 119.800 0.045 0.000 2.245 168 Q HA -0.070 4.270 4.340 0.000 0.000 0.201 168 Q C 2.430 178.401 176.000 -0.049 0.000 0.955 168 Q CA 0.355 56.150 55.803 -0.014 0.000 0.870 168 Q CB -0.121 28.595 28.738 -0.037 0.000 0.945 168 Q HN 0.341 nan 8.270 nan 0.000 0.461 169 L N 0.788 121.977 121.223 -0.057 0.000 2.017 169 L HA -0.137 4.203 4.340 0.000 0.000 0.208 169 L C 2.015 178.844 176.870 -0.067 0.000 1.073 169 L CA 1.946 56.742 54.840 -0.074 0.000 0.745 169 L CB -1.032 40.989 42.059 -0.062 0.000 0.894 169 L HN 0.078 nan 8.230 nan 0.000 0.432 170 T N -0.158 114.373 114.554 -0.038 0.000 2.635 170 T HA -0.255 4.095 4.350 0.000 0.000 0.267 170 T C 2.003 176.662 174.700 -0.067 0.000 1.040 170 T CA 2.130 64.205 62.100 -0.042 0.000 1.156 170 T CB -0.246 68.605 68.868 -0.027 0.000 0.863 170 T HN 0.369 nan 8.240 nan 0.000 0.430 171 R N 0.793 121.256 120.500 -0.061 0.000 2.075 171 R HA 0.078 4.418 4.340 0.000 0.000 0.232 171 R C 2.834 179.077 176.300 -0.095 0.000 1.126 171 R CA 1.188 57.247 56.100 -0.068 0.000 0.963 171 R CB -0.482 29.788 30.300 -0.050 0.000 0.858 171 R HN 0.372 nan 8.270 nan 0.000 0.435 172 A N 1.139 123.892 122.820 -0.112 0.000 1.902 172 A HA -0.131 4.189 4.320 0.000 0.000 0.217 172 A C 2.134 179.578 177.584 -0.233 0.000 1.181 172 A CA 1.229 53.178 52.037 -0.147 0.000 0.623 172 A CB -0.513 18.400 19.000 -0.144 0.000 0.818 172 A HN 0.183 nan 8.150 nan 0.000 0.443 173 L N -1.037 120.008 121.223 -0.296 0.000 2.156 173 L HA -0.108 4.232 4.340 0.000 0.000 0.208 173 L C 3.080 179.743 176.870 -0.345 0.000 1.095 173 L CA 0.768 55.265 54.840 -0.572 0.000 0.770 173 L CB -0.614 41.059 42.059 -0.643 0.000 0.914 173 L HN 0.440 nan 8.230 nan 0.000 0.439 174 A N 0.532 123.264 122.820 -0.148 0.000 1.883 174 A HA -0.237 4.083 4.320 0.000 0.000 0.217 174 A C 2.550 180.110 177.584 -0.041 0.000 1.186 174 A CA 2.013 54.023 52.037 -0.046 0.000 0.624 174 A CB -0.693 18.279 19.000 -0.047 0.000 0.822 174 A HN 0.402 nan 8.150 nan 0.000 0.444 175 A N -0.636 122.136 122.820 -0.080 0.000 1.898 175 A HA -0.165 4.155 4.320 0.000 0.000 0.216 175 A C 2.046 179.607 177.584 -0.038 0.000 1.181 175 A CA 1.831 53.836 52.037 -0.054 0.000 0.620 175 A CB -0.522 18.439 19.000 -0.064 0.000 0.819 175 A HN 0.674 nan 8.150 nan 0.000 0.442 176 E N -1.718 118.411 120.200 -0.119 0.000 2.150 176 E HA -0.168 4.182 4.350 0.000 0.000 0.193 176 E C 1.048 177.719 176.600 0.119 0.000 0.985 176 E CA 1.062 57.406 56.400 -0.093 0.000 0.814 176 E CB -0.069 29.454 29.700 -0.294 0.000 0.752 176 E HN 0.776 nan 8.360 nan 0.000 0.466 177 W N -0.504 120.805 121.300 0.015 0.000 3.132 177 W HA 0.450 5.110 4.660 0.000 0.000 0.364 177 W C 1.608 178.128 176.519 0.003 0.000 1.129 177 W CA -0.129 57.223 57.345 0.012 0.000 1.815 177 W CB -0.349 29.121 29.460 0.015 0.000 1.099 177 W HN 0.145 nan 8.180 nan 0.000 0.605 178 A N 0.665 123.595 122.820 0.182 0.000 1.908 178 A HA -0.061 4.259 4.320 0.000 0.000 0.218 178 A C 2.329 179.967 177.584 0.089 0.000 1.181 178 A CA 2.150 54.247 52.037 0.100 0.000 0.627 178 A CB -1.093 17.935 19.000 0.047 0.000 0.818 178 A HN 0.214 nan 8.150 nan 0.000 0.445 179 G N -1.725 107.131 108.800 0.093 0.000 2.744 179 G HA2 0.021 3.981 3.960 0.000 0.000 0.211 179 G HA3 0.021 3.981 3.960 0.000 0.000 0.211 179 G C 1.414 176.352 174.900 0.063 0.000 1.143 179 G CA 0.294 45.436 45.100 0.069 0.000 0.788 179 G HN 0.501 nan 8.290 nan 0.000 0.534 180 R N -0.686 119.861 120.500 0.079 0.000 2.432 180 R HA 0.272 4.612 4.340 0.000 0.000 0.260 180 R C 1.500 177.803 176.300 0.004 0.000 0.935 180 R CA 0.439 56.557 56.100 0.031 0.000 1.080 180 R CB 0.529 30.836 30.300 0.013 0.000 1.155 180 R HN 0.276 nan 8.270 nan 0.000 0.531 181 G N 0.752 109.572 108.800 0.032 0.000 2.143 181 G HA2 -0.229 3.732 3.960 0.000 0.000 0.249 181 G HA3 -0.229 3.732 3.960 0.000 0.000 0.249 181 G C -0.112 174.799 174.900 0.018 0.000 0.981 181 G CA 0.048 45.157 45.100 0.016 0.000 0.665 181 G HN 0.131 nan 8.290 nan 0.000 0.528 182 V N 1.434 121.384 119.914 0.059 0.000 2.357 182 V HA 0.501 4.621 4.120 0.000 0.000 0.284 182 V C 0.789 176.968 176.094 0.142 0.000 1.018 182 V CA -0.927 61.424 62.300 0.085 0.000 0.841 182 V CB 1.309 33.182 31.823 0.083 0.000 0.991 182 V HN 0.379 nan 8.190 nan 0.000 0.437 183 R N 3.077 123.624 120.500 0.079 0.000 2.441 183 R HA 0.717 5.057 4.340 0.000 0.000 0.284 183 R C -1.121 175.224 176.300 0.077 0.000 1.070 183 R CA -0.462 55.670 56.100 0.053 0.000 1.047 183 R CB 1.628 31.927 30.300 -0.003 0.000 1.016 183 R HN 0.515 nan 8.270 nan 0.000 0.477 184 V N 3.273 123.218 119.914 0.052 0.000 2.524 184 V HA 0.353 4.473 4.120 0.000 0.000 0.297 184 V C -0.619 175.473 176.094 -0.003 0.000 1.035 184 V CA -0.967 61.361 62.300 0.047 0.000 0.867 184 V CB 1.652 33.511 31.823 0.060 0.000 1.004 184 V HN 0.803 nan 8.190 nan 0.000 0.426 185 N N 2.111 120.805 118.700 -0.009 0.000 2.455 185 N HA 0.868 5.608 4.740 0.000 0.000 0.278 185 N C -0.792 174.699 175.510 -0.031 0.000 1.291 185 N CA -0.450 52.581 53.050 -0.032 0.000 0.780 185 N CB 2.873 41.337 38.487 -0.037 0.000 1.520 185 N HN 0.799 nan 8.380 nan 0.000 0.486 186 A N 0.854 123.635 122.820 -0.065 0.000 2.401 186 A HA 0.704 5.024 4.320 0.000 0.000 0.310 186 A C -0.702 176.831 177.584 -0.084 0.000 1.075 186 A CA -0.573 51.418 52.037 -0.076 0.000 0.746 186 A CB 0.926 19.843 19.000 -0.137 0.000 1.277 186 A HN 0.534 nan 8.150 nan 0.000 0.425 187 L N 1.091 122.288 121.223 -0.044 0.000 2.357 187 L HA 0.614 4.954 4.340 0.000 0.000 0.273 187 L C 0.594 177.433 176.870 -0.051 0.000 1.080 187 L CA -0.377 54.443 54.840 -0.032 0.000 0.803 187 L CB 1.754 43.817 42.059 0.006 0.000 1.174 187 L HN 0.803 nan 8.230 nan 0.000 0.443 188 A N 4.060 126.848 122.820 -0.053 0.000 2.842 188 A HA 0.622 4.942 4.320 0.000 0.000 0.339 188 A C -2.566 175.001 177.584 -0.028 0.000 1.177 188 A CA -1.377 50.653 52.037 -0.012 0.000 0.797 188 A CB 0.048 19.032 19.000 -0.027 0.000 1.094 188 A HN 0.323 nan 8.150 nan 0.000 0.474 189 P HA 0.347 nan 4.420 nan 0.000 0.274 189 P C 0.924 178.135 177.300 -0.148 0.000 1.231 189 P CA 0.175 63.239 63.100 -0.060 0.000 0.790 189 P CB 1.247 32.924 31.700 -0.038 0.000 0.951 190 G N 0.534 109.237 108.800 -0.162 0.000 2.485 190 G HA2 0.163 4.123 3.960 0.000 0.000 0.260 190 G HA3 0.163 4.123 3.960 0.000 0.000 0.260 190 G C -0.840 173.867 174.900 -0.323 0.000 1.459 190 G CA -0.264 44.640 45.100 -0.326 0.000 1.060 190 G HN 0.327 nan 8.290 nan 0.000 0.546 191 Y N -0.963 119.230 120.300 -0.177 0.000 2.511 191 Y HA 0.362 4.912 4.550 0.000 0.000 0.332 191 Y C 0.656 176.569 175.900 0.020 0.000 1.177 191 Y CA 0.031 58.061 58.100 -0.117 0.000 1.422 191 Y CB 0.888 39.318 38.460 -0.050 0.000 1.271 191 Y HN 0.066 nan 8.280 nan 0.000 0.550 192 V N 2.238 122.275 119.914 0.205 0.000 2.735 192 V HA 0.621 4.741 4.120 0.000 0.000 0.310 192 V C -0.230 175.959 176.094 0.159 0.000 1.061 192 V CA -1.527 60.858 62.300 0.142 0.000 0.913 192 V CB 1.850 33.717 31.823 0.073 0.000 1.005 192 V HN 0.848 nan 8.190 nan 0.000 0.428 193 A N 3.237 126.134 122.820 0.129 0.000 2.805 193 A HA 0.612 4.932 4.320 0.000 0.000 0.301 193 A C 0.557 178.172 177.584 0.052 0.000 1.557 193 A CA 0.283 52.374 52.037 0.090 0.000 1.254 193 A CB -0.649 18.397 19.000 0.077 0.000 1.114 193 A HN 1.064 nan 8.150 nan 0.000 0.553 194 T N -1.811 112.773 114.554 0.050 0.000 2.831 194 T HA 0.481 4.831 4.350 0.000 0.000 0.287 194 T C 0.737 175.447 174.700 0.017 0.000 1.070 194 T CA -0.172 61.945 62.100 0.028 0.000 1.010 194 T CB 1.095 69.981 68.868 0.029 0.000 1.264 194 T HN 0.233 nan 8.240 nan 0.000 0.532 195 E N 0.062 120.267 120.200 0.008 0.000 2.204 195 E HA -0.109 4.241 4.350 0.000 0.000 0.195 195 E C 1.985 178.589 176.600 0.008 0.000 0.990 195 E CA 1.519 57.919 56.400 0.001 0.000 0.821 195 E CB -0.470 29.229 29.700 -0.001 0.000 0.750 195 E HN 0.676 nan 8.360 nan 0.000 0.477 196 M N -0.252 119.359 119.600 0.020 0.000 2.149 196 M HA -0.174 4.306 4.480 0.000 0.000 0.261 196 M C 1.578 177.898 176.300 0.034 0.000 1.064 196 M CA 2.320 57.633 55.300 0.022 0.000 1.102 196 M CB -0.157 32.458 32.600 0.026 0.000 1.369 196 M HN 0.263 nan 8.290 nan 0.000 0.408 197 T N -2.161 112.430 114.554 0.062 0.000 3.054 197 T HA 0.085 4.435 4.350 0.000 0.000 0.255 197 T C 1.347 176.062 174.700 0.024 0.000 1.035 197 T CA 0.101 62.277 62.100 0.127 0.000 0.941 197 T CB -0.140 68.881 68.868 0.255 0.000 1.026 197 T HN 0.380 nan 8.240 nan 0.000 0.533 198 L N 1.615 122.821 121.223 -0.028 0.000 2.017 198 L HA 0.072 4.412 4.340 0.000 0.000 0.208 198 L C 2.228 179.012 176.870 -0.144 0.000 1.073 198 L CA 1.802 56.583 54.840 -0.098 0.000 0.745 198 L CB -0.553 41.465 42.059 -0.068 0.000 0.894 198 L HN -0.029 nan 8.230 nan 0.000 0.432 199 K N -0.612 119.730 120.400 -0.098 0.000 2.103 199 K HA -0.142 4.178 4.320 0.000 0.000 0.207 199 K C 2.110 178.614 176.600 -0.160 0.000 1.048 199 K CA 2.028 58.250 56.287 -0.109 0.000 0.930 199 K CB -0.493 31.968 32.500 -0.063 0.000 0.716 199 K HN 0.455 nan 8.250 nan 0.000 0.444 200 M N 0.007 119.515 119.600 -0.153 0.000 2.200 200 M HA -0.076 4.404 4.480 0.000 0.000 0.265 200 M C 2.024 177.980 176.300 -0.573 0.000 1.066 200 M CA 1.266 56.411 55.300 -0.258 0.000 1.127 200 M CB -0.171 32.399 32.600 -0.050 0.000 1.379 200 M HN 0.039 nan 8.290 nan 0.000 0.420 201 R N 0.369 120.496 120.500 -0.622 0.000 2.241 201 R HA -0.114 4.226 4.340 0.000 0.000 0.224 201 R C 1.231 177.057 176.300 -0.790 0.000 1.101 201 R CA 0.867 56.343 56.100 -1.041 0.000 0.995 201 R CB -0.247 29.439 30.300 -1.024 0.000 0.870 201 R HN 0.518 nan 8.270 nan 0.000 0.463 202 E N 0.379 120.306 120.200 -0.454 0.000 2.489 202 E HA 0.003 4.353 4.350 0.000 0.000 0.193 202 E C -0.096 176.371 176.600 -0.221 0.000 1.057 202 E CA 0.141 56.367 56.400 -0.291 0.000 0.866 202 E CB 0.319 29.898 29.700 -0.201 0.000 0.916 202 E HN 0.155 nan 8.360 nan 0.000 0.500 203 R N 0.951 121.296 120.500 -0.258 0.000 2.247 203 R HA 0.159 4.499 4.340 0.000 0.000 0.329 203 R C -2.103 174.088 176.300 -0.180 0.000 1.014 203 R CA -1.804 54.180 56.100 -0.192 0.000 0.907 203 R CB 1.012 31.191 30.300 -0.202 0.000 1.146 203 R HN -0.090 nan 8.270 nan 0.000 0.499 204 P HA -0.232 nan 4.420 nan 0.000 0.219 204 P C 1.012 178.255 177.300 -0.096 0.000 1.146 204 P CA 1.063 64.125 63.100 -0.063 0.000 0.808 204 P CB 0.288 31.964 31.700 -0.040 0.000 0.779 205 E N -0.552 119.585 120.200 -0.106 0.000 2.338 205 E HA -0.115 4.235 4.350 0.000 0.000 0.197 205 E C 1.227 177.748 176.600 -0.131 0.000 1.007 205 E CA 1.126 57.469 56.400 -0.095 0.000 0.849 205 E CB -0.743 28.914 29.700 -0.072 0.000 0.774 205 E HN 0.231 nan 8.360 nan 0.000 0.506 206 L N -0.823 120.259 121.223 -0.235 0.000 2.362 206 L HA 0.146 4.486 4.340 0.000 0.000 0.204 206 L C 2.076 178.513 176.870 -0.721 0.000 1.060 206 L CA 0.611 55.201 54.840 -0.416 0.000 0.827 206 L CB -0.762 40.958 42.059 -0.564 0.000 1.027 206 L HN 0.014 nan 8.230 nan 0.000 0.474 207 F N 1.108 120.551 119.950 -0.845 0.000 2.259 207 F HA -0.068 4.459 4.527 0.000 0.000 0.298 207 F C 2.257 177.870 175.800 -0.311 0.000 1.088 207 F CA 1.193 58.711 58.000 -0.804 0.000 1.358 207 F CB -0.082 38.557 39.000 -0.602 0.000 1.040 207 F HN 0.173 nan 8.300 nan 0.000 0.505 208 E N -0.871 119.194 120.200 -0.224 0.000 2.077 208 E HA -0.186 4.164 4.350 0.000 0.000 0.193 208 E C 2.072 178.599 176.600 -0.121 0.000 0.989 208 E CA 1.856 58.140 56.400 -0.192 0.000 0.800 208 E CB -0.380 29.261 29.700 -0.098 0.000 0.746 208 E HN 0.297 nan 8.360 nan 0.000 0.452 209 T N 0.368 114.896 114.554 -0.043 0.000 2.777 209 T HA -0.138 4.212 4.350 0.000 0.000 0.266 209 T C 1.234 176.097 174.700 0.272 0.000 1.040 209 T CA 0.998 63.160 62.100 0.104 0.000 1.141 209 T CB -0.240 68.721 68.868 0.155 0.000 0.868 209 T HN 0.270 nan 8.240 nan 0.000 0.444 210 W N 1.618 122.886 121.300 -0.054 0.000 2.318 210 W HA -0.010 4.650 4.660 0.000 0.000 0.313 210 W C 2.075 178.614 176.519 0.033 0.000 1.221 210 W CA 0.272 57.615 57.345 -0.002 0.000 1.266 210 W CB -1.508 27.716 29.460 -0.393 0.000 1.150 210 W HN 0.264 nan 8.180 nan 0.000 0.496 211 L N -0.575 120.652 121.223 0.006 0.000 2.109 211 L HA -0.159 4.181 4.340 0.000 0.000 0.207 211 L C 2.064 178.977 176.870 0.071 0.000 1.086 211 L CA 1.783 56.589 54.840 -0.058 0.000 0.760 211 L CB -0.919 40.944 42.059 -0.326 0.000 0.910 211 L HN -0.053 nan 8.230 nan 0.000 0.437 212 D N -0.108 120.330 120.400 0.063 0.000 2.219 212 D HA -0.177 4.463 4.640 0.000 0.000 0.205 212 D C 1.969 178.380 176.300 0.186 0.000 0.970 212 D CA 1.021 55.071 54.000 0.083 0.000 0.851 212 D CB 0.228 41.043 40.800 0.024 0.000 0.943 212 D HN 0.064 nan 8.370 nan 0.000 0.488 213 M N 0.157 119.895 119.600 0.230 0.000 2.431 213 M HA 0.148 4.628 4.480 0.000 0.000 0.237 213 M C -0.072 176.357 176.300 0.215 0.000 1.130 213 M CA 0.381 55.802 55.300 0.202 0.000 1.002 213 M CB 0.234 32.862 32.600 0.047 0.000 1.524 213 M HN -0.172 nan 8.290 nan 0.000 0.482 214 T N 1.644 116.379 114.554 0.303 0.000 2.756 214 T HA 0.269 4.619 4.350 0.000 0.000 0.290 214 T C -1.821 172.861 174.700 -0.030 0.000 0.985 214 T CA -1.143 61.057 62.100 0.166 0.000 0.955 214 T CB 2.027 71.056 68.868 0.267 0.000 0.930 214 T HN -0.025 nan 8.240 nan 0.000 0.451 215 P HA -0.073 nan 4.420 nan 0.000 0.216 215 P C 1.518 178.714 177.300 -0.173 0.000 1.153 215 P CA 1.261 64.009 63.100 -0.587 0.000 0.858 215 P CB 0.048 31.200 31.700 -0.913 0.000 0.789 216 M N -2.620 116.913 119.600 -0.111 0.000 2.557 216 M HA 0.069 4.550 4.480 0.000 0.000 0.259 216 M C 1.183 177.492 176.300 0.015 0.000 1.086 216 M CA 1.290 56.570 55.300 -0.034 0.000 1.096 216 M CB -0.767 31.820 32.600 -0.021 0.000 1.424 216 M HN 0.073 nan 8.290 nan 0.000 0.488 217 G N 2.674 111.499 108.800 0.041 0.000 2.160 217 G HA2 -0.277 3.683 3.960 0.000 0.000 0.251 217 G HA3 -0.277 3.683 3.960 0.000 0.000 0.251 217 G C 0.017 174.942 174.900 0.040 0.000 1.008 217 G CA 0.608 45.739 45.100 0.052 0.000 0.724 217 G HN 0.604 nan 8.290 nan 0.000 0.514 218 R N -1.906 118.636 120.500 0.070 0.000 2.680 218 R HA 0.656 4.996 4.340 0.000 0.000 0.269 218 R C -0.052 176.345 176.300 0.161 0.000 1.026 218 R CA -0.577 55.581 56.100 0.097 0.000 0.889 218 R CB 0.304 30.654 30.300 0.084 0.000 1.241 218 R HN 0.201 nan 8.270 nan 0.000 0.463 219 C N 1.231 120.674 119.300 0.239 0.000 2.705 219 C HA 0.506 4.966 4.460 0.000 0.000 0.382 219 C C 1.393 176.489 174.990 0.178 0.000 1.322 219 C CA 0.523 59.709 59.018 0.280 0.000 2.290 219 C CB 0.625 28.590 27.740 0.375 0.000 2.650 219 C HN 0.845 nan 8.230 nan 0.000 0.695 220 G N 0.947 109.839 108.800 0.153 0.000 2.476 220 G HA2 0.479 4.439 3.960 0.000 0.000 0.286 220 G HA3 0.479 4.439 3.960 0.000 0.000 0.286 220 G C -0.580 174.374 174.900 0.090 0.000 1.177 220 G CA -0.118 45.039 45.100 0.096 0.000 0.870 220 G HN 0.721 nan 8.290 nan 0.000 0.528 221 E N 0.842 121.079 120.200 0.062 0.000 2.250 221 E HA 0.221 4.571 4.350 0.000 0.000 0.269 221 E C -1.517 175.105 176.600 0.036 0.000 1.018 221 E CA -2.048 54.382 56.400 0.050 0.000 0.873 221 E CB 1.787 31.510 29.700 0.038 0.000 1.134 221 E HN 0.071 nan 8.360 nan 0.000 0.403 222 P HA -0.172 nan 4.420 nan 0.000 0.218 222 P C 1.338 178.643 177.300 0.008 0.000 1.148 222 P CA 1.677 64.786 63.100 0.014 0.000 0.822 222 P CB 0.195 31.899 31.700 0.006 0.000 0.784 223 S N -0.255 115.452 115.700 0.011 0.000 2.399 223 S HA -0.199 4.271 4.470 0.000 0.000 0.231 223 S C 1.788 176.397 174.600 0.014 0.000 1.022 223 S CA 1.199 59.405 58.200 0.011 0.000 0.983 223 S CB -1.170 62.036 63.200 0.011 0.000 0.803 223 S HN 0.274 nan 8.310 nan 0.000 0.480 224 E N 0.450 120.660 120.200 0.016 0.000 2.347 224 E HA 0.025 4.375 4.350 0.000 0.000 0.196 224 E C 1.569 178.180 176.600 0.018 0.000 1.008 224 E CA 0.578 56.986 56.400 0.014 0.000 0.852 224 E CB -0.091 29.618 29.700 0.015 0.000 0.783 224 E HN 0.502 nan 8.360 nan 0.000 0.505 225 I N 0.691 121.272 120.570 0.019 0.000 2.494 225 I HA -0.043 4.128 4.170 0.000 0.000 0.250 225 I C 2.422 178.557 176.117 0.030 0.000 1.112 225 I CA 0.672 61.984 61.300 0.021 0.000 1.438 225 I CB -1.368 36.639 38.000 0.011 0.000 1.111 225 I HN -0.041 nan 8.210 nan 0.000 0.431 226 A N 1.137 123.967 122.820 0.017 0.000 1.972 226 A HA -0.062 4.258 4.320 0.000 0.000 0.219 226 A C 2.536 180.172 177.584 0.086 0.000 1.169 226 A CA 1.776 53.826 52.037 0.021 0.000 0.635 226 A CB -0.650 18.343 19.000 -0.012 0.000 0.810 226 A HN 0.384 nan 8.150 nan 0.000 0.446 227 A N -0.155 122.708 122.820 0.072 0.000 1.933 227 A HA 0.184 4.504 4.320 0.000 0.000 0.218 227 A C 2.454 180.117 177.584 0.131 0.000 1.175 227 A CA 1.924 54.010 52.037 0.082 0.000 0.628 227 A CB -0.856 18.157 19.000 0.022 0.000 0.814 227 A HN 1.003 nan 8.150 nan 0.000 0.444 228 A N -0.279 122.613 122.820 0.119 0.000 1.929 228 A HA 0.262 4.582 4.320 0.000 0.000 0.216 228 A C 2.451 180.179 177.584 0.240 0.000 1.176 228 A CA 1.719 53.865 52.037 0.182 0.000 0.628 228 A CB -0.854 18.214 19.000 0.114 0.000 0.816 228 A HN 0.970 nan 8.150 nan 0.000 0.444 229 A N -0.276 122.656 122.820 0.187 0.000 1.902 229 A HA -0.033 4.287 4.320 0.000 0.000 0.217 229 A C 2.108 179.894 177.584 0.336 0.000 1.181 229 A CA 1.715 53.881 52.037 0.214 0.000 0.623 229 A CB -0.597 18.488 19.000 0.143 0.000 0.818 229 A HN 0.684 nan 8.150 nan 0.000 0.443 230 L N -1.245 120.218 121.223 0.400 0.000 2.017 230 L HA -0.103 4.237 4.340 0.000 0.000 0.208 230 L C 2.172 179.185 176.870 0.240 0.000 1.073 230 L CA 2.362 57.414 54.840 0.353 0.000 0.745 230 L CB -0.951 41.302 42.059 0.323 0.000 0.894 230 L HN 0.433 nan 8.230 nan 0.000 0.432 231 F N 0.169 120.227 119.950 0.180 0.000 2.043 231 F HA -0.287 4.240 4.527 0.000 0.000 0.297 231 F C 2.092 177.983 175.800 0.152 0.000 1.118 231 F CA 2.243 60.379 58.000 0.227 0.000 1.202 231 F CB -0.715 38.402 39.000 0.195 0.000 0.965 231 F HN 0.088 nan 8.300 nan 0.000 0.482 232 L N -0.267 120.823 121.223 -0.221 0.000 2.201 232 L HA -0.103 4.237 4.340 0.000 0.000 0.212 232 L C 2.570 179.314 176.870 -0.211 0.000 1.105 232 L CA 0.969 55.597 54.840 -0.354 0.000 0.775 232 L CB -0.942 41.068 42.059 -0.083 0.000 0.913 232 L HN 0.318 nan 8.230 nan 0.000 0.440 233 A N -0.680 122.086 122.820 -0.091 0.000 2.169 233 A HA 0.019 4.340 4.320 0.000 0.000 0.212 233 A C 1.389 178.860 177.584 -0.188 0.000 1.153 233 A CA 0.614 52.582 52.037 -0.115 0.000 0.756 233 A CB -0.232 18.691 19.000 -0.128 0.000 0.813 233 A HN 0.434 nan 8.150 nan 0.000 0.471 234 S N -1.168 114.425 115.700 -0.178 0.000 2.693 234 S HA 0.469 4.939 4.470 0.000 0.000 0.276 234 S C -2.016 172.485 174.600 -0.165 0.000 1.192 234 S CA -1.131 56.979 58.200 -0.149 0.000 0.994 234 S CB 0.985 64.164 63.200 -0.034 0.000 1.012 234 S HN -0.019 nan 8.310 nan 0.000 0.550 235 P HA 0.060 nan 4.420 nan 0.000 0.225 235 P C 1.298 178.495 177.300 -0.173 0.000 1.148 235 P CA 1.325 64.337 63.100 -0.146 0.000 0.779 235 P CB -0.241 31.378 31.700 -0.136 0.000 0.780 236 A N 0.254 122.941 122.820 -0.222 0.000 2.019 236 A HA -0.035 4.285 4.320 0.000 0.000 0.219 236 A C 1.951 179.493 177.584 -0.071 0.000 1.164 236 A CA 1.659 53.575 52.037 -0.202 0.000 0.644 236 A CB -1.232 17.568 19.000 -0.333 0.000 0.805 236 A HN 0.225 nan 8.150 nan 0.000 0.449 237 A N 0.313 122.957 122.820 -0.294 0.000 2.640 237 A HA 0.387 4.707 4.320 0.000 0.000 0.282 237 A C 1.733 179.233 177.584 -0.140 0.000 1.357 237 A CA 0.724 52.533 52.037 -0.380 0.000 0.946 237 A CB -0.841 17.645 19.000 -0.856 0.000 1.065 237 A HN 0.771 nan 8.150 nan 0.000 0.541 238 S N -1.433 114.235 115.700 -0.054 0.000 2.469 238 S HA -0.170 4.300 4.470 0.000 0.000 0.238 238 S C 1.211 175.881 174.600 0.117 0.000 0.998 238 S CA 1.196 59.399 58.200 0.005 0.000 0.957 238 S CB -0.506 62.691 63.200 -0.005 0.000 0.764 238 S HN 0.611 nan 8.310 nan 0.000 0.514 239 Y N 1.538 121.823 120.300 -0.025 0.000 2.555 239 Y HA 0.499 5.049 4.550 0.000 0.000 0.259 239 Y C -0.154 175.748 175.900 0.004 0.000 1.179 239 Y CA -1.108 56.991 58.100 -0.001 0.000 1.230 239 Y CB 0.472 38.941 38.460 0.016 0.000 1.146 239 Y HN 0.063 nan 8.280 nan 0.000 0.526 240 V N 0.959 120.862 119.914 -0.017 0.000 2.347 240 V HA 0.443 4.563 4.120 0.000 0.000 0.280 240 V C 0.030 176.067 176.094 -0.095 0.000 1.021 240 V CA -0.259 62.002 62.300 -0.065 0.000 0.847 240 V CB 1.199 32.997 31.823 -0.041 0.000 0.990 240 V HN 0.181 nan 8.190 nan 0.000 0.444 241 T N 2.951 117.435 114.554 -0.116 0.000 2.923 241 T HA 0.593 4.943 4.350 0.000 0.000 0.311 241 T C 0.677 175.329 174.700 -0.080 0.000 1.183 241 T CA 0.634 62.684 62.100 -0.083 0.000 1.020 241 T CB 1.452 70.279 68.868 -0.067 0.000 1.165 241 T HN 1.433 nan 8.240 nan 0.000 0.482 242 G N 1.841 110.604 108.800 -0.060 0.000 2.166 242 G HA2 -0.041 3.919 3.960 0.000 0.000 0.260 242 G HA3 -0.041 3.919 3.960 0.000 0.000 0.260 242 G C 0.359 175.219 174.900 -0.066 0.000 0.986 242 G CA 0.394 45.456 45.100 -0.063 0.000 0.683 242 G HN 1.278 nan 8.290 nan 0.000 0.527 243 A N 0.103 122.885 122.820 -0.062 0.000 2.316 243 A HA 0.725 5.045 4.320 0.000 0.000 0.284 243 A C 0.270 177.802 177.584 -0.088 0.000 1.115 243 A CA -0.343 51.660 52.037 -0.058 0.000 0.812 243 A CB 0.507 19.493 19.000 -0.023 0.000 1.064 243 A HN 0.591 nan 8.150 nan 0.000 0.489 244 I N 3.116 123.616 120.570 -0.117 0.000 2.359 244 I HA 0.202 4.372 4.170 0.000 0.000 0.284 244 I C -0.573 175.469 176.117 -0.125 0.000 1.018 244 I CA -0.460 60.715 61.300 -0.209 0.000 1.173 244 I CB 0.752 38.550 38.000 -0.337 0.000 1.326 244 I HN 0.527 nan 8.210 nan 0.000 0.462 245 L N 6.934 128.107 121.223 -0.084 0.000 2.255 245 L HA 0.631 4.971 4.340 0.000 0.000 0.289 245 L C 0.501 177.350 176.870 -0.035 0.000 1.046 245 L CA -0.204 54.622 54.840 -0.022 0.000 0.816 245 L CB 0.948 43.035 42.059 0.048 0.000 1.197 245 L HN 0.653 nan 8.230 nan 0.000 0.427 246 A N 4.959 127.760 122.820 -0.031 0.000 2.450 246 A HA 0.533 4.853 4.320 0.000 0.000 0.255 246 A C -0.242 177.330 177.584 -0.019 0.000 1.096 246 A CA -0.248 51.773 52.037 -0.027 0.000 0.778 246 A CB 0.161 19.150 19.000 -0.019 0.000 1.031 246 A HN 0.652 nan 8.150 nan 0.000 0.494 247 V N 3.968 123.870 119.914 -0.020 0.000 2.383 247 V HA 0.240 4.360 4.120 0.000 0.000 0.261 247 V C -0.685 175.396 176.094 -0.022 0.000 0.987 247 V CA -0.041 62.251 62.300 -0.015 0.000 0.853 247 V CB 0.574 32.396 31.823 -0.002 0.000 1.095 247 V HN 1.030 nan 8.190 nan 0.000 0.461 248 D N 0.782 121.170 120.400 -0.021 0.000 2.594 248 D HA 0.235 4.875 4.640 0.000 0.000 0.256 248 D C 1.352 177.662 176.300 0.016 0.000 1.393 248 D CA 0.329 54.318 54.000 -0.017 0.000 0.797 248 D CB 0.575 41.360 40.800 -0.024 0.000 1.110 248 D HN 0.587 nan 8.370 nan 0.000 0.495 249 G N 0.137 108.934 108.800 -0.005 0.000 2.166 249 G HA2 -0.088 3.872 3.960 0.000 0.000 0.260 249 G HA3 -0.088 3.872 3.960 0.000 0.000 0.260 249 G C 1.267 176.119 174.900 -0.079 0.000 0.986 249 G CA 0.682 45.771 45.100 -0.017 0.000 0.683 249 G HN 1.494 nan 8.290 nan 0.000 0.527 250 G N -1.897 106.846 108.800 -0.095 0.000 2.175 250 G HA2 -0.288 3.672 3.960 0.000 0.000 0.244 250 G HA3 -0.288 3.672 3.960 0.000 0.000 0.244 250 G C 0.881 175.669 174.900 -0.186 0.000 0.982 250 G CA 1.258 46.239 45.100 -0.199 0.000 0.641 250 G HN 1.408 nan 8.290 nan 0.000 0.527 251 Y N 2.054 122.263 120.300 -0.152 0.000 2.114 251 Y HA -0.199 4.351 4.550 0.000 0.000 0.282 251 Y C 3.074 178.956 175.900 -0.031 0.000 1.165 251 Y CA 3.326 61.381 58.100 -0.075 0.000 1.148 251 Y CB -0.075 38.342 38.460 -0.071 0.000 0.972 251 Y HN 0.503 nan 8.280 nan 0.000 0.504 252 T N -3.070 111.587 114.554 0.171 0.000 3.160 252 T HA -0.017 4.333 4.350 0.000 0.000 0.257 252 T C 1.628 176.350 174.700 0.035 0.000 1.147 252 T CA 0.781 62.957 62.100 0.127 0.000 1.064 252 T CB -0.618 68.312 68.868 0.104 0.000 0.949 252 T HN 0.162 nan 8.240 nan 0.000 0.526 253 V N -0.587 119.293 119.914 -0.056 0.000 2.488 253 V HA 0.080 4.200 4.120 0.000 0.000 0.246 253 V C 1.549 177.662 176.094 0.032 0.000 1.046 253 V CA 0.363 62.615 62.300 -0.081 0.000 1.053 253 V CB -0.491 31.193 31.823 -0.231 0.000 0.679 253 V HN 0.529 nan 8.190 nan 0.000 0.458 254 W N 0.000 121.252 121.300 -0.080 0.000 2.388 254 W HA 0.000 4.660 4.660 0.000 0.000 0.303 254 W CA 0.000 57.286 57.345 -0.098 0.000 1.226 254 W CB 0.000 29.368 29.460 -0.153 0.000 1.126 254 W HN 0.000 nan 8.180 nan 0.000 0.535