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 3h90_1_A DATA FIRST_RESID 8 DATA SEQUENCE LVSRAAIAAT AMASLLLLIK IFAWWYTGSV SILAALVDSL VDIGASLTNL DATA SEQUENCE LVVRYSLQPA DDNHSFGHGK AESLAALAQS MFISGSALFL FLTGIQHLIS DATA SEQUENCE PTPMTDPGVG VIVTIVALIC TIILVSFQRW VVRRTQSQAV RADMLHYQSD DATA SEQUENCE VMMNGAILLA LGLSWYGWHR ADALFALGIG IYILYSALRM GYEAVQSLLD DATA SEQUENCE RALPDEERQE IIDIVTSWPG VSGAHDLRTR QSGPTRFIQI HLEMEDSLPL DATA SEQUENCE VQAHMVADQV EQAILRRFPG SDVIIHQDPC SVV 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 8 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.901 176.870 0.052 0.000 1.165 8 L CA 0.000 54.877 54.840 0.061 0.000 0.813 8 L CB 0.000 42.079 42.059 0.034 0.000 0.961 9 V N 0.532 120.485 119.914 0.065 0.000 3.556 9 V HA 0.741 4.898 4.120 0.062 0.000 0.292 9 V C 1.091 177.195 176.094 0.017 0.000 1.030 9 V CA 0.245 62.576 62.300 0.051 0.000 1.009 9 V CB 1.492 33.365 31.823 0.083 0.000 1.242 9 V HN 0.988 nan 8.190 nan 0.000 0.431 10 S N 0.060 115.766 115.700 0.011 0.000 2.745 10 S HA 0.398 4.905 4.470 0.062 0.000 0.292 10 S C 0.767 175.354 174.600 -0.022 0.000 1.127 10 S CA -0.683 57.512 58.200 -0.008 0.000 1.007 10 S CB 0.966 64.164 63.200 -0.004 0.000 1.165 10 S HN 0.461 nan 8.310 nan 0.000 0.544 11 R N 0.174 120.656 120.500 -0.031 0.000 2.397 11 R HA -0.007 4.370 4.340 0.062 0.000 0.213 11 R C 1.809 178.093 176.300 -0.026 0.000 1.102 11 R CA 0.852 56.928 56.100 -0.040 0.000 1.040 11 R CB -1.546 28.731 30.300 -0.039 0.000 0.844 11 R HN 0.794 nan 8.270 nan 0.000 0.478 12 A N 0.137 122.953 122.820 -0.007 0.000 2.239 12 A HA 0.044 4.401 4.320 0.062 0.000 0.209 12 A C 2.170 179.772 177.584 0.029 0.000 1.171 12 A CA 1.066 53.110 52.037 0.012 0.000 0.768 12 A CB -0.199 18.814 19.000 0.021 0.000 0.790 12 A HN 0.304 nan 8.150 nan 0.000 0.478 13 A N 0.832 123.657 122.820 0.009 0.000 1.933 13 A HA -0.114 4.243 4.320 0.062 0.000 0.218 13 A C 2.087 179.661 177.584 -0.017 0.000 1.175 13 A CA 1.537 53.579 52.037 0.009 0.000 0.628 13 A CB -0.644 18.303 19.000 -0.088 0.000 0.814 13 A HN 1.062 nan 8.150 nan 0.000 0.444 14 I N -2.625 117.919 120.570 -0.043 0.000 2.286 14 I HA 0.036 4.243 4.170 0.062 0.000 0.245 14 I C 2.374 178.497 176.117 0.009 0.000 1.104 14 I CA 1.401 62.676 61.300 -0.043 0.000 1.397 14 I CB -0.502 37.468 38.000 -0.050 0.000 1.072 14 I HN 0.176 nan 8.210 nan 0.000 0.417 15 A N 1.696 124.529 122.820 0.021 0.000 1.915 15 A HA -0.252 4.105 4.320 0.062 0.000 0.220 15 A C 2.582 180.213 177.584 0.078 0.000 1.198 15 A CA 2.692 54.754 52.037 0.040 0.000 0.647 15 A CB -1.388 17.632 19.000 0.033 0.000 0.825 15 A HN 0.690 nan 8.150 nan 0.000 0.456 16 A N -1.571 121.320 122.820 0.117 0.000 1.902 16 A HA -0.116 4.241 4.320 0.062 0.000 0.217 16 A C 2.417 180.180 177.584 0.299 0.000 1.181 16 A CA 2.519 54.681 52.037 0.209 0.000 0.623 16 A CB -1.319 17.863 19.000 0.303 0.000 0.818 16 A HN 0.641 nan 8.150 nan 0.000 0.443 17 T N -0.660 114.033 114.554 0.232 0.000 2.833 17 T HA -0.014 4.373 4.350 0.062 0.000 0.269 17 T C 1.920 176.724 174.700 0.173 0.000 1.054 17 T CA 1.934 64.166 62.100 0.220 0.000 1.135 17 T CB -0.498 68.342 68.868 -0.047 0.000 0.869 17 T HN 0.571 nan 8.240 nan 0.000 0.466 18 A N 1.155 124.045 122.820 0.117 0.000 1.908 18 A HA -0.056 4.301 4.320 0.062 0.000 0.218 18 A C 2.284 179.926 177.584 0.096 0.000 1.181 18 A CA 2.132 54.226 52.037 0.095 0.000 0.627 18 A CB -0.684 18.355 19.000 0.066 0.000 0.818 18 A HN 0.610 nan 8.150 nan 0.000 0.445 19 M N -0.371 119.287 119.600 0.097 0.000 2.288 19 M HA 0.151 4.668 4.480 0.062 0.000 0.266 19 M C 2.260 178.603 176.300 0.072 0.000 1.072 19 M CA 1.250 56.592 55.300 0.071 0.000 1.132 19 M CB -0.408 32.224 32.600 0.053 0.000 1.386 19 M HN 0.349 nan 8.290 nan 0.000 0.432 20 A N -0.396 122.500 122.820 0.127 0.000 2.019 20 A HA -0.165 4.193 4.320 0.062 0.000 0.219 20 A C 2.384 179.996 177.584 0.047 0.000 1.164 20 A CA 2.014 54.122 52.037 0.119 0.000 0.644 20 A CB -0.967 18.241 19.000 0.348 0.000 0.805 20 A HN 0.504 nan 8.150 nan 0.000 0.449 21 S N -0.692 115.047 115.700 0.065 0.000 2.383 21 S HA -0.073 4.434 4.470 0.062 0.000 0.227 21 S C 1.486 176.114 174.600 0.047 0.000 1.026 21 S CA 1.292 59.513 58.200 0.035 0.000 0.981 21 S CB -0.335 62.989 63.200 0.207 0.000 0.818 21 S HN 0.265 nan 8.310 nan 0.000 0.472 22 L N 2.449 123.705 121.223 0.055 0.000 2.610 22 L HA 0.230 4.607 4.340 0.062 0.000 0.232 22 L C 1.960 178.836 176.870 0.010 0.000 1.149 22 L CA 0.516 55.380 54.840 0.039 0.000 0.872 22 L CB -1.000 41.079 42.059 0.033 0.000 0.992 22 L HN 0.437 nan 8.230 nan 0.000 0.447 23 L N 0.523 121.741 121.223 -0.008 0.000 2.131 23 L HA -0.147 4.230 4.340 0.062 0.000 0.210 23 L C 2.089 178.947 176.870 -0.021 0.000 1.092 23 L CA 1.673 56.497 54.840 -0.027 0.000 0.759 23 L CB -0.481 41.548 42.059 -0.050 0.000 0.903 23 L HN 0.356 nan 8.230 nan 0.000 0.435 24 L N -0.793 120.418 121.223 -0.020 0.000 2.633 24 L HA -0.130 4.248 4.340 0.062 0.000 0.235 24 L C 2.173 179.060 176.870 0.028 0.000 1.163 24 L CA 1.090 55.937 54.840 0.011 0.000 0.859 24 L CB -1.429 40.659 42.059 0.048 0.000 0.973 24 L HN 0.249 nan 8.230 nan 0.000 0.451 25 L N 1.179 122.412 121.223 0.016 0.000 2.042 25 L HA -0.215 4.162 4.340 0.062 0.000 0.210 25 L C 2.738 179.621 176.870 0.022 0.000 1.076 25 L CA 2.289 57.133 54.840 0.006 0.000 0.749 25 L CB -0.741 41.313 42.059 -0.007 0.000 0.893 25 L HN 0.597 nan 8.230 nan 0.000 0.432 26 I N -3.228 117.357 120.570 0.025 0.000 2.546 26 I HA -0.203 4.004 4.170 0.062 0.000 0.255 26 I C 2.439 178.610 176.117 0.089 0.000 1.163 26 I CA 1.206 62.543 61.300 0.062 0.000 1.457 26 I CB -0.443 37.577 38.000 0.035 0.000 1.092 26 I HN 0.093 nan 8.210 nan 0.000 0.434 27 K N 1.088 121.519 120.400 0.052 0.000 2.148 27 K HA -0.095 4.263 4.320 0.062 0.000 0.204 27 K C 2.130 178.759 176.600 0.048 0.000 1.050 27 K CA 0.987 57.304 56.287 0.050 0.000 0.942 27 K CB -0.003 32.525 32.500 0.047 0.000 0.724 27 K HN 0.382 nan 8.250 nan 0.000 0.446 28 I N 0.766 121.346 120.570 0.016 0.000 2.493 28 I HA -0.219 3.989 4.170 0.062 0.000 0.254 28 I C 1.725 177.784 176.117 -0.095 0.000 1.160 28 I CA 1.078 62.320 61.300 -0.096 0.000 1.445 28 I CB -0.386 37.519 38.000 -0.157 0.000 1.086 28 I HN 0.091 nan 8.210 nan 0.000 0.433 29 F N 1.293 121.191 119.950 -0.087 0.000 2.512 29 F HA 0.155 4.719 4.527 0.062 0.000 0.296 29 F C 2.155 177.890 175.800 -0.107 0.000 1.110 29 F CA 0.731 58.733 58.000 0.004 0.000 1.446 29 F CB -0.041 38.935 39.000 -0.040 0.000 1.092 29 F HN 0.007 nan 8.300 nan 0.000 0.554 30 A N 0.099 122.898 122.820 -0.034 0.000 2.265 30 A HA 0.054 4.411 4.320 0.062 0.000 0.213 30 A C 0.258 177.731 177.584 -0.185 0.000 1.255 30 A CA -0.313 51.613 52.037 -0.185 0.000 0.862 30 A CB -1.735 17.248 19.000 -0.027 0.000 0.852 30 A HN 0.603 nan 8.150 nan 0.000 0.484 31 W N -1.995 119.000 121.300 -0.509 0.000 2.390 31 W HA 0.608 5.306 4.660 0.062 0.000 0.362 31 W C -0.890 175.306 176.519 -0.538 0.000 1.206 31 W CA -1.400 55.736 57.345 -0.347 0.000 1.355 31 W CB 0.592 29.943 29.460 -0.182 0.000 1.278 31 W HN 0.099 nan 8.180 nan 0.000 0.653 32 W N 4.236 124.982 121.300 -0.923 0.000 3.259 32 W HA 0.238 4.935 4.660 0.062 0.000 0.331 32 W C -0.461 175.544 176.519 -0.856 0.000 1.144 32 W CA -0.847 55.842 57.345 -1.093 0.000 1.227 32 W CB 1.656 30.786 29.460 -0.550 0.000 1.371 32 W HN 0.635 nan 8.180 nan 0.000 0.491 33 Y N 0.738 120.736 120.300 -0.503 0.000 2.701 33 Y HA 0.045 4.632 4.550 0.062 0.000 0.275 33 Y C 1.861 177.625 175.900 -0.226 0.000 1.133 33 Y CA 0.942 58.895 58.100 -0.244 0.000 1.241 33 Y CB 0.504 38.920 38.460 -0.074 0.000 1.389 33 Y HN 0.203 nan 8.280 nan 0.000 0.486 34 T N 0.006 114.296 114.554 -0.440 0.000 3.014 34 T HA 0.065 4.452 4.350 0.062 0.000 0.263 34 T C 1.846 176.076 174.700 -0.783 0.000 1.078 34 T CA 1.034 62.786 62.100 -0.579 0.000 1.135 34 T CB -0.407 68.294 68.868 -0.279 0.000 0.895 34 T HN 0.535 nan 8.240 nan 0.000 0.480 35 G N 1.077 109.133 108.800 -1.240 0.000 2.394 35 G HA2 0.053 4.050 3.960 0.062 0.000 0.214 35 G HA3 0.053 4.050 3.960 0.062 0.000 0.214 35 G C 0.475 174.959 174.900 -0.693 0.000 1.176 35 G CA 0.191 44.486 45.100 -1.341 0.000 0.786 35 G HN 0.469 nan 8.290 nan 0.000 0.533 36 S N -1.193 114.206 115.700 -0.503 0.000 2.668 36 S HA 0.289 4.796 4.470 0.062 0.000 0.277 36 S C -0.730 173.720 174.600 -0.250 0.000 1.170 36 S CA -0.497 57.523 58.200 -0.300 0.000 0.994 36 S CB 2.250 65.342 63.200 -0.181 0.000 1.051 36 S HN 0.249 nan 8.310 nan 0.000 0.484 37 V N 4.361 124.115 119.914 -0.266 0.000 2.266 37 V HA 0.489 4.646 4.120 0.062 0.000 0.240 37 V C -0.135 175.939 176.094 -0.034 0.000 1.225 37 V CA 0.943 63.117 62.300 -0.211 0.000 1.237 37 V CB -0.593 31.077 31.823 -0.256 0.000 1.343 37 V HN 0.793 nan 8.190 nan 0.000 0.496 38 S N 5.566 121.282 115.700 0.026 0.000 2.533 38 S HA 0.736 5.243 4.470 0.062 0.000 0.271 38 S C -1.127 173.529 174.600 0.094 0.000 1.143 38 S CA -0.603 57.628 58.200 0.052 0.000 0.891 38 S CB 1.578 64.787 63.200 0.014 0.000 1.105 38 S HN 0.545 nan 8.310 nan 0.000 0.468 39 I N 3.633 124.261 120.570 0.098 0.000 2.619 39 I HA 0.541 4.748 4.170 0.062 0.000 0.292 39 I C -0.979 175.194 176.117 0.094 0.000 1.100 39 I CA -0.538 60.833 61.300 0.118 0.000 1.043 39 I CB 1.922 40.001 38.000 0.132 0.000 1.239 39 I HN 0.515 nan 8.210 nan 0.000 0.420 40 L N 3.880 125.167 121.223 0.107 0.000 2.242 40 L HA 0.725 5.102 4.340 0.062 0.000 0.261 40 L C 0.904 177.832 176.870 0.097 0.000 1.052 40 L CA -0.032 54.861 54.840 0.089 0.000 0.972 40 L CB 1.710 43.816 42.059 0.079 0.000 1.562 40 L HN 0.628 nan 8.230 nan 0.000 0.509 41 A N -0.305 122.565 122.820 0.083 0.000 2.044 41 A HA 0.353 4.710 4.320 0.062 0.000 0.213 41 A C 1.374 179.005 177.584 0.078 0.000 1.169 41 A CA 0.801 52.884 52.037 0.076 0.000 0.724 41 A CB -0.669 18.373 19.000 0.070 0.000 0.840 41 A HN 0.666 nan 8.150 nan 0.000 0.463 42 A N 0.082 122.956 122.820 0.089 0.000 2.281 42 A HA 0.365 4.722 4.320 0.062 0.000 0.231 42 A C 1.445 179.088 177.584 0.098 0.000 1.317 42 A CA 0.775 52.866 52.037 0.091 0.000 0.959 42 A CB -0.964 18.091 19.000 0.092 0.000 0.900 42 A HN 0.921 nan 8.150 nan 0.000 0.497 43 L N -4.846 116.437 121.223 0.100 0.000 2.556 43 L HA 0.291 4.668 4.340 0.062 0.000 0.226 43 L C 1.263 178.127 176.870 -0.009 0.000 1.089 43 L CA 0.897 55.781 54.840 0.074 0.000 0.864 43 L CB -0.054 42.119 42.059 0.189 0.000 1.067 43 L HN -0.048 nan 8.230 nan 0.000 0.477 44 V N -0.516 119.406 119.914 0.014 0.000 2.795 44 V HA 0.004 4.162 4.120 0.062 0.000 0.243 44 V C 2.177 178.270 176.094 -0.001 0.000 1.069 44 V CA 1.184 63.478 62.300 -0.010 0.000 1.089 44 V CB -0.285 31.535 31.823 -0.005 0.000 0.756 44 V HN 0.363 nan 8.190 nan 0.000 0.471 45 D N 1.542 121.957 120.400 0.026 0.000 2.158 45 D HA -0.179 4.499 4.640 0.062 0.000 0.197 45 D C 2.222 178.564 176.300 0.071 0.000 0.995 45 D CA 2.012 56.040 54.000 0.048 0.000 0.846 45 D CB 0.008 40.859 40.800 0.085 0.000 0.941 45 D HN 0.547 nan 8.370 nan 0.000 0.456 46 S N -1.177 114.564 115.700 0.069 0.000 2.593 46 S HA 0.018 4.526 4.470 0.062 0.000 0.217 46 S C 1.708 176.321 174.600 0.022 0.000 0.966 46 S CA -0.174 58.076 58.200 0.082 0.000 0.914 46 S CB 0.153 63.406 63.200 0.088 0.000 0.776 46 S HN 0.226 nan 8.310 nan 0.000 0.523 47 L N 1.106 122.318 121.223 -0.019 0.000 2.253 47 L HA 0.347 4.724 4.340 0.062 0.000 0.205 47 L C 2.282 179.134 176.870 -0.031 0.000 1.078 47 L CA 0.940 55.749 54.840 -0.051 0.000 0.805 47 L CB -0.468 41.539 42.059 -0.087 0.000 0.963 47 L HN 0.168 nan 8.230 nan 0.000 0.459 48 V N 0.180 120.079 119.914 -0.026 0.000 2.287 48 V HA -0.316 3.841 4.120 0.062 0.000 0.248 48 V C 2.228 178.298 176.094 -0.040 0.000 1.053 48 V CA 2.075 64.354 62.300 -0.036 0.000 1.027 48 V CB -0.710 31.083 31.823 -0.050 0.000 0.646 48 V HN 0.439 nan 8.190 nan 0.000 0.447 49 D N -0.000 120.393 120.400 -0.011 0.000 2.116 49 D HA -0.188 4.489 4.640 0.062 0.000 0.193 49 D C 2.018 178.356 176.300 0.064 0.000 0.998 49 D CA 1.588 55.609 54.000 0.035 0.000 0.836 49 D CB -0.340 40.578 40.800 0.196 0.000 0.951 49 D HN 0.409 nan 8.370 nan 0.000 0.449 50 I N 0.770 121.371 120.570 0.051 0.000 2.118 50 I HA -0.256 3.951 4.170 0.062 0.000 0.241 50 I C 2.522 178.647 176.117 0.012 0.000 1.070 50 I CA 1.643 62.964 61.300 0.034 0.000 1.327 50 I CB -0.639 37.362 38.000 0.002 0.000 1.034 50 I HN 0.060 nan 8.210 nan 0.000 0.405 51 G N 0.239 109.033 108.800 -0.010 0.000 2.484 51 G HA2 -0.264 3.733 3.960 0.062 0.000 0.215 51 G HA3 -0.264 3.733 3.960 0.062 0.000 0.215 51 G C 1.835 176.715 174.900 -0.033 0.000 1.219 51 G CA 1.074 46.160 45.100 -0.023 0.000 0.791 51 G HN 0.512 nan 8.290 nan 0.000 0.550 52 A N 1.050 123.840 122.820 -0.051 0.000 1.870 52 A HA -0.170 4.188 4.320 0.062 0.000 0.219 52 A C 2.656 180.205 177.584 -0.059 0.000 1.224 52 A CA 3.362 55.347 52.037 -0.086 0.000 0.650 52 A CB -1.039 17.880 19.000 -0.135 0.000 0.836 52 A HN 0.710 nan 8.150 nan 0.000 0.454 53 S N -0.661 115.034 115.700 -0.010 0.000 2.561 53 S HA 0.054 4.561 4.470 0.062 0.000 0.225 53 S C 1.544 176.171 174.600 0.045 0.000 0.977 53 S CA 0.916 59.144 58.200 0.046 0.000 0.926 53 S CB -0.174 63.125 63.200 0.166 0.000 0.769 53 S HN 0.446 nan 8.310 nan 0.000 0.533 54 L N 2.663 123.899 121.223 0.023 0.000 2.095 54 L HA 0.022 4.399 4.340 0.062 0.000 0.204 54 L C 2.162 179.028 176.870 -0.005 0.000 1.080 54 L CA 1.867 56.715 54.840 0.013 0.000 0.759 54 L CB -1.650 40.411 42.059 0.004 0.000 0.914 54 L HN 0.180 nan 8.230 nan 0.000 0.439 55 T N 0.158 114.697 114.554 -0.026 0.000 2.635 55 T HA -0.250 4.137 4.350 0.062 0.000 0.267 55 T C 1.766 176.444 174.700 -0.036 0.000 1.040 55 T CA 1.856 63.929 62.100 -0.044 0.000 1.156 55 T CB -0.620 68.203 68.868 -0.075 0.000 0.863 55 T HN 0.408 nan 8.240 nan 0.000 0.430 56 N N 1.189 119.871 118.700 -0.031 0.000 2.094 56 N HA -0.110 4.667 4.740 0.062 0.000 0.191 56 N C 1.746 177.260 175.510 0.006 0.000 1.023 56 N CA 1.040 54.080 53.050 -0.017 0.000 0.857 56 N CB -0.565 37.918 38.487 -0.005 0.000 1.013 56 N HN 0.347 nan 8.380 nan 0.000 0.426 57 L N 0.283 121.517 121.223 0.018 0.000 2.042 57 L HA -0.044 4.333 4.340 0.062 0.000 0.210 57 L C 1.940 178.821 176.870 0.019 0.000 1.076 57 L CA 1.542 56.397 54.840 0.025 0.000 0.749 57 L CB -0.718 41.360 42.059 0.031 0.000 0.893 57 L HN 0.242 nan 8.230 nan 0.000 0.432 58 L N -1.332 119.896 121.223 0.008 0.000 2.046 58 L HA -0.187 4.190 4.340 0.062 0.000 0.208 58 L C 2.458 179.344 176.870 0.026 0.000 1.077 58 L CA 1.181 56.026 54.840 0.008 0.000 0.747 58 L CB -0.791 41.260 42.059 -0.013 0.000 0.896 58 L HN 0.140 nan 8.230 nan 0.000 0.432 59 V N -0.195 119.727 119.914 0.013 0.000 2.343 59 V HA -0.232 3.925 4.120 0.062 0.000 0.247 59 V C 2.532 178.672 176.094 0.076 0.000 1.051 59 V CA 1.735 64.058 62.300 0.038 0.000 1.036 59 V CB -0.462 31.360 31.823 -0.002 0.000 0.654 59 V HN 0.475 nan 8.190 nan 0.000 0.451 60 V N -0.181 119.757 119.914 0.040 0.000 2.358 60 V HA -0.241 3.916 4.120 0.062 0.000 0.246 60 V C 2.442 178.549 176.094 0.021 0.000 1.047 60 V CA 2.350 64.667 62.300 0.028 0.000 1.035 60 V CB -0.877 30.955 31.823 0.015 0.000 0.658 60 V HN 0.454 nan 8.190 nan 0.000 0.452 61 R N -1.207 119.310 120.500 0.028 0.000 2.127 61 R HA -0.190 4.188 4.340 0.062 0.000 0.238 61 R C 2.274 178.575 176.300 0.002 0.000 1.134 61 R CA 2.098 58.205 56.100 0.012 0.000 0.975 61 R CB -0.631 29.680 30.300 0.019 0.000 0.865 61 R HN 0.759 nan 8.270 nan 0.000 0.447 62 Y N 0.077 120.320 120.300 -0.095 0.000 2.163 62 Y HA -0.206 4.381 4.550 0.062 0.000 0.288 62 Y C 2.631 178.429 175.900 -0.169 0.000 1.136 62 Y CA 1.870 59.874 58.100 -0.160 0.000 1.147 62 Y CB -0.323 38.058 38.460 -0.132 0.000 0.987 62 Y HN 0.134 nan 8.280 nan 0.000 0.509 63 S N -0.134 115.533 115.700 -0.056 0.000 2.402 63 S HA -0.164 4.343 4.470 0.062 0.000 0.233 63 S C 1.698 176.235 174.600 -0.105 0.000 1.030 63 S CA 1.502 59.661 58.200 -0.067 0.000 1.003 63 S CB -0.466 62.742 63.200 0.013 0.000 0.813 63 S HN 0.407 nan 8.310 nan 0.000 0.477 64 L N 1.130 122.285 121.223 -0.112 0.000 2.492 64 L HA 0.346 4.723 4.340 0.062 0.000 0.223 64 L C 1.186 177.993 176.870 -0.106 0.000 1.132 64 L CA 0.777 55.568 54.840 -0.081 0.000 0.850 64 L CB -1.524 40.504 42.059 -0.051 0.000 0.966 64 L HN 0.431 nan 8.230 nan 0.000 0.454 65 Q N 0.658 120.317 119.800 -0.235 0.000 2.361 65 Q HA 0.072 4.450 4.340 0.062 0.000 0.276 65 Q C -1.885 174.112 176.000 -0.006 0.000 1.022 65 Q CA -1.131 54.531 55.803 -0.235 0.000 0.898 65 Q CB 0.532 28.897 28.738 -0.623 0.000 1.246 65 Q HN 0.112 nan 8.270 nan 0.000 0.410 66 P HA 0.108 nan 4.420 nan 0.000 0.279 66 P C -1.392 175.993 177.300 0.142 0.000 1.282 66 P CA -0.535 62.612 63.100 0.078 0.000 0.788 66 P CB 0.355 32.075 31.700 0.032 0.000 1.139 67 A N 0.666 123.532 122.820 0.077 0.000 2.598 67 A HA 0.016 4.374 4.320 0.062 0.000 0.239 67 A C 0.289 177.919 177.584 0.077 0.000 1.032 67 A CA 0.769 52.831 52.037 0.042 0.000 0.760 67 A CB -1.110 17.888 19.000 -0.003 0.000 0.946 67 A HN 0.500 nan 8.150 nan 0.000 0.512 68 D N 0.145 120.600 120.400 0.092 0.000 2.564 68 D HA 0.363 5.040 4.640 0.062 0.000 0.273 68 D C 0.956 177.291 176.300 0.059 0.000 1.192 68 D CA -0.137 53.953 54.000 0.151 0.000 1.080 68 D CB 1.011 41.990 40.800 0.299 0.000 1.160 68 D HN 0.543 nan 8.370 nan 0.000 0.607 69 D N -1.397 119.035 120.400 0.053 0.000 2.137 69 D HA -0.074 4.603 4.640 0.062 0.000 0.202 69 D C 0.579 176.851 176.300 -0.046 0.000 0.970 69 D CA 1.007 55.008 54.000 0.001 0.000 0.837 69 D CB 0.084 40.887 40.800 0.005 0.000 0.981 69 D HN 0.376 nan 8.370 nan 0.000 0.475 70 N N -1.567 117.076 118.700 -0.095 0.000 2.214 70 N HA 0.098 4.875 4.740 0.062 0.000 0.214 70 N C -0.802 174.419 175.510 -0.481 0.000 1.132 70 N CA -0.106 52.803 53.050 -0.235 0.000 0.856 70 N CB 0.025 38.370 38.487 -0.236 0.000 1.020 70 N HN 0.131 nan 8.380 nan 0.000 0.509 71 H N -0.557 118.487 119.070 -0.043 0.000 2.530 71 H HA 0.319 4.912 4.556 0.061 0.000 0.246 71 H C 0.278 175.532 175.328 -0.124 0.000 1.346 71 H CA -0.654 55.314 56.048 -0.134 0.000 1.424 71 H CB 0.877 30.384 29.762 -0.426 0.000 1.445 71 H HN 0.188 nan 8.280 nan 0.000 0.511 72 S N 0.784 116.483 115.700 -0.001 0.000 2.489 72 S HA 0.019 4.526 4.470 0.062 0.000 0.228 72 S C 0.587 175.013 174.600 -0.290 0.000 0.995 72 S CA 0.261 58.381 58.200 -0.133 0.000 0.934 72 S CB 0.015 63.105 63.200 -0.184 0.000 0.771 72 S HN 0.231 nan 8.310 nan 0.000 0.522 73 F N 1.862 121.767 119.950 -0.075 0.000 2.390 73 F HA 0.647 5.206 4.527 0.053 0.000 0.314 73 F C 1.847 177.639 175.800 -0.014 0.000 1.012 73 F CA -0.523 57.437 58.000 -0.067 0.000 1.122 73 F CB -0.680 38.129 39.000 -0.317 0.000 1.829 73 F HN 0.147 nan 8.300 nan 0.000 0.557 74 G N -1.205 107.775 108.800 0.300 0.000 2.529 74 G HA2 0.078 4.075 3.960 0.062 0.000 0.277 74 G HA3 0.078 4.075 3.960 0.062 0.000 0.277 74 G C -0.511 174.300 174.900 -0.148 0.000 1.383 74 G CA -0.100 45.083 45.100 0.137 0.000 1.050 74 G HN 0.733 nan 8.290 nan 0.000 0.526 75 H N -1.267 117.763 119.070 -0.067 0.000 2.784 75 H HA 0.232 4.827 4.556 0.064 0.000 0.273 75 H C 2.226 177.492 175.328 -0.103 0.000 1.112 75 H CA 0.281 56.195 56.048 -0.223 0.000 1.162 75 H CB 0.813 30.259 29.762 -0.526 0.000 1.586 75 H HN 0.553 nan 8.280 nan 0.000 0.548 76 G N 1.539 110.380 108.800 0.069 0.000 2.529 76 G HA2 -0.321 3.676 3.960 0.062 0.000 0.219 76 G HA3 -0.321 3.676 3.960 0.062 0.000 0.219 76 G C 1.632 176.562 174.900 0.050 0.000 1.177 76 G CA 0.716 45.855 45.100 0.065 0.000 0.773 76 G HN 0.233 nan 8.290 nan 0.000 0.573 77 K N 1.057 121.485 120.400 0.046 0.000 2.304 77 K HA -0.168 4.189 4.320 0.062 0.000 0.204 77 K C 2.768 179.391 176.600 0.037 0.000 1.044 77 K CA 1.121 57.425 56.287 0.027 0.000 0.932 77 K CB -0.692 31.815 32.500 0.011 0.000 0.735 77 K HN 0.343 nan 8.250 nan 0.000 0.468 78 A N 1.680 124.545 122.820 0.076 0.000 1.927 78 A HA -0.269 4.088 4.320 0.062 0.000 0.220 78 A C 2.145 179.757 177.584 0.048 0.000 1.185 78 A CA 1.933 54.032 52.037 0.103 0.000 0.639 78 A CB -0.456 18.670 19.000 0.211 0.000 0.820 78 A HN 0.439 nan 8.150 nan 0.000 0.451 79 E N -0.343 119.876 120.200 0.032 0.000 2.038 79 E HA -0.148 4.239 4.350 0.062 0.000 0.195 79 E C 2.391 178.987 176.600 -0.008 0.000 1.000 79 E CA 1.535 57.940 56.400 0.008 0.000 0.803 79 E CB -0.163 29.538 29.700 0.003 0.000 0.750 79 E HN 0.651 nan 8.360 nan 0.000 0.448 80 S N 0.781 116.475 115.700 -0.010 0.000 2.382 80 S HA -0.149 4.358 4.470 0.062 0.000 0.228 80 S C 1.867 176.448 174.600 -0.032 0.000 1.027 80 S CA 0.619 58.804 58.200 -0.026 0.000 0.991 80 S CB -0.162 63.019 63.200 -0.032 0.000 0.823 80 S HN 0.071 nan 8.310 nan 0.000 0.469 81 L N 1.929 123.138 121.223 -0.023 0.000 1.970 81 L HA -0.073 4.304 4.340 0.062 0.000 0.212 81 L C 2.714 179.555 176.870 -0.048 0.000 1.071 81 L CA 1.951 56.772 54.840 -0.033 0.000 0.751 81 L CB -1.466 40.580 42.059 -0.021 0.000 0.889 81 L HN 0.311 nan 8.230 nan 0.000 0.432 82 A N -0.956 121.839 122.820 -0.042 0.000 1.948 82 A HA -0.236 4.121 4.320 0.062 0.000 0.220 82 A C 2.441 179.986 177.584 -0.065 0.000 1.177 82 A CA 2.202 54.203 52.037 -0.060 0.000 0.636 82 A CB -1.013 17.965 19.000 -0.037 0.000 0.815 82 A HN 0.475 nan 8.150 nan 0.000 0.449 83 A N -0.432 122.361 122.820 -0.046 0.000 1.835 83 A HA -0.043 4.315 4.320 0.062 0.000 0.215 83 A C 2.130 179.686 177.584 -0.047 0.000 1.199 83 A CA 1.756 53.769 52.037 -0.041 0.000 0.615 83 A CB -0.869 18.111 19.000 -0.033 0.000 0.838 83 A HN 0.850 nan 8.150 nan 0.000 0.444 84 L N -0.082 121.114 121.223 -0.046 0.000 2.081 84 L HA -0.161 4.216 4.340 0.062 0.000 0.212 84 L C 2.632 179.475 176.870 -0.044 0.000 1.080 84 L CA 2.271 57.088 54.840 -0.039 0.000 0.754 84 L CB -0.839 41.197 42.059 -0.040 0.000 0.893 84 L HN 0.404 nan 8.230 nan 0.000 0.433 85 A N -1.040 121.729 122.820 -0.084 0.000 1.865 85 A HA -0.288 4.069 4.320 0.062 0.000 0.217 85 A C 2.193 179.674 177.584 -0.173 0.000 1.191 85 A CA 2.081 54.023 52.037 -0.159 0.000 0.623 85 A CB -0.655 18.208 19.000 -0.229 0.000 0.826 85 A HN 0.671 nan 8.150 nan 0.000 0.444 86 Q N -0.181 119.538 119.800 -0.136 0.000 2.079 86 Q HA -0.136 4.242 4.340 0.062 0.000 0.200 86 Q C 2.497 178.503 176.000 0.010 0.000 0.974 86 Q CA 1.783 57.531 55.803 -0.092 0.000 0.840 86 Q CB -0.329 28.361 28.738 -0.080 0.000 0.898 86 Q HN 0.857 nan 8.270 nan 0.000 0.430 87 S N 0.473 116.175 115.700 0.004 0.000 2.400 87 S HA -0.181 4.327 4.470 0.062 0.000 0.232 87 S C 1.990 176.626 174.600 0.060 0.000 1.025 87 S CA 1.110 59.323 58.200 0.021 0.000 0.993 87 S CB -0.245 62.954 63.200 -0.001 0.000 0.808 87 S HN 0.256 nan 8.310 nan 0.000 0.478 88 M N -0.241 119.418 119.600 0.098 0.000 2.099 88 M HA 0.097 4.614 4.480 0.062 0.000 0.262 88 M C 2.006 178.443 176.300 0.227 0.000 1.067 88 M CA 1.599 56.992 55.300 0.154 0.000 1.124 88 M CB -0.461 32.254 32.600 0.191 0.000 1.353 88 M HN 0.344 nan 8.290 nan 0.000 0.410 89 F N 0.188 120.115 119.950 -0.039 0.000 2.234 89 F HA -0.150 4.415 4.527 0.062 0.000 0.299 89 F C 2.119 177.893 175.800 -0.043 0.000 1.087 89 F CA 0.665 58.633 58.000 -0.053 0.000 1.340 89 F CB -0.069 38.879 39.000 -0.086 0.000 1.031 89 F HN 0.048 nan 8.300 nan 0.000 0.500 90 I N -1.498 119.165 120.570 0.156 0.000 2.406 90 I HA -0.233 3.975 4.170 0.062 0.000 0.249 90 I C 2.470 178.633 176.117 0.077 0.000 1.122 90 I CA 0.780 62.142 61.300 0.103 0.000 1.431 90 I CB -0.395 37.659 38.000 0.090 0.000 1.087 90 I HN -0.037 nan 8.210 nan 0.000 0.424 91 S N 0.477 116.215 115.700 0.063 0.000 2.447 91 S HA -0.066 4.442 4.470 0.062 0.000 0.233 91 S C 1.965 176.595 174.600 0.049 0.000 1.006 91 S CA 1.307 59.533 58.200 0.043 0.000 0.957 91 S CB -0.359 62.859 63.200 0.029 0.000 0.773 91 S HN 0.572 nan 8.310 nan 0.000 0.507 92 G N 0.271 109.092 108.800 0.035 0.000 2.417 92 G HA2 -0.064 3.933 3.960 0.062 0.000 0.212 92 G HA3 -0.064 3.933 3.960 0.062 0.000 0.212 92 G C 1.549 176.486 174.900 0.062 0.000 1.187 92 G CA 0.739 45.846 45.100 0.012 0.000 0.804 92 G HN 0.539 nan 8.290 nan 0.000 0.534 93 S N 1.138 116.857 115.700 0.031 0.000 2.440 93 S HA -0.041 4.466 4.470 0.062 0.000 0.238 93 S C 2.532 177.242 174.600 0.183 0.000 1.010 93 S CA 1.191 59.432 58.200 0.067 0.000 0.972 93 S CB -0.179 63.046 63.200 0.042 0.000 0.774 93 S HN 0.573 nan 8.310 nan 0.000 0.501 94 A N 0.618 123.530 122.820 0.154 0.000 1.975 94 A HA 0.264 4.621 4.320 0.062 0.000 0.215 94 A C 1.997 179.700 177.584 0.198 0.000 1.170 94 A CA 0.452 52.587 52.037 0.165 0.000 0.656 94 A CB -0.374 18.692 19.000 0.110 0.000 0.821 94 A HN 0.455 nan 8.150 nan 0.000 0.449 95 L N -1.955 119.378 121.223 0.183 0.000 2.179 95 L HA 0.043 4.420 4.340 0.062 0.000 0.208 95 L C 2.211 179.220 176.870 0.232 0.000 1.096 95 L CA 1.231 56.197 54.840 0.210 0.000 0.779 95 L CB -0.275 41.872 42.059 0.146 0.000 0.922 95 L HN 0.416 nan 8.230 nan 0.000 0.443 96 F N -0.181 119.815 119.950 0.076 0.000 2.126 96 F HA -0.272 4.292 4.527 0.062 0.000 0.299 96 F C 1.953 177.785 175.800 0.053 0.000 1.096 96 F CA 1.871 59.899 58.000 0.047 0.000 1.255 96 F CB 0.031 39.045 39.000 0.024 0.000 0.997 96 F HN 0.075 nan 8.300 nan 0.000 0.479 97 L N -1.176 120.219 121.223 0.288 0.000 2.446 97 L HA -0.006 4.371 4.340 0.062 0.000 0.219 97 L C 1.790 178.733 176.870 0.122 0.000 1.116 97 L CA 0.753 55.709 54.840 0.192 0.000 0.844 97 L CB -0.655 41.551 42.059 0.246 0.000 0.970 97 L HN 0.253 nan 8.230 nan 0.000 0.457 98 F N -1.294 118.667 119.950 0.019 0.000 2.270 98 F HA -0.058 4.506 4.527 0.062 0.000 0.295 98 F C 1.816 177.581 175.800 -0.060 0.000 1.087 98 F CA 1.162 59.159 58.000 -0.005 0.000 1.365 98 F CB 0.057 39.069 39.000 0.020 0.000 1.056 98 F HN -0.112 nan 8.300 nan 0.000 0.506 99 L N 0.157 121.250 121.223 -0.216 0.000 2.217 99 L HA -0.087 4.290 4.340 0.062 0.000 0.211 99 L C 2.107 178.748 176.870 -0.382 0.000 1.107 99 L CA 1.580 56.213 54.840 -0.346 0.000 0.783 99 L CB -1.762 40.187 42.059 -0.184 0.000 0.919 99 L HN 0.207 nan 8.230 nan 0.000 0.442 100 T N -0.823 113.508 114.554 -0.371 0.000 2.951 100 T HA -0.044 4.343 4.350 0.062 0.000 0.268 100 T C 1.871 176.253 174.700 -0.530 0.000 1.073 100 T CA 0.953 62.801 62.100 -0.420 0.000 1.134 100 T CB -0.224 68.456 68.868 -0.314 0.000 0.884 100 T HN 0.464 nan 8.240 nan 0.000 0.479 101 G N 2.413 110.978 108.800 -0.391 0.000 2.418 101 G HA2 -0.129 3.868 3.960 0.062 0.000 0.217 101 G HA3 -0.129 3.868 3.960 0.062 0.000 0.217 101 G C 1.478 176.172 174.900 -0.343 0.000 1.158 101 G CA 0.906 45.811 45.100 -0.325 0.000 0.771 101 G HN 0.667 nan 8.290 nan 0.000 0.545 102 I N -1.899 118.413 120.570 -0.430 0.000 3.226 102 I HA 0.150 4.357 4.170 0.062 0.000 0.277 102 I C 2.367 178.338 176.117 -0.243 0.000 1.243 102 I CA 0.404 61.516 61.300 -0.312 0.000 1.459 102 I CB -0.177 37.614 38.000 -0.349 0.000 1.093 102 I HN 0.137 nan 8.210 nan 0.000 0.453 103 Q N 2.711 122.332 119.800 -0.299 0.000 1.917 103 Q HA -0.213 4.164 4.340 0.062 0.000 0.205 103 Q C 1.439 177.358 176.000 -0.135 0.000 0.988 103 Q CA 1.908 57.579 55.803 -0.219 0.000 0.851 103 Q CB -0.296 28.294 28.738 -0.247 0.000 0.916 103 Q HN 0.772 nan 8.270 nan 0.000 0.424 104 H N 0.255 119.278 119.070 -0.079 0.000 2.794 104 H HA 0.162 4.755 4.556 0.062 0.000 0.256 104 H C 0.457 175.759 175.328 -0.042 0.000 1.637 104 H CA -0.325 55.691 56.048 -0.054 0.000 1.222 104 H CB -0.781 28.957 29.762 -0.040 0.000 1.545 104 H HN 0.274 nan 8.280 nan 0.000 0.518 105 L N 2.462 123.681 121.223 -0.006 0.000 2.974 105 L HA 0.044 4.421 4.340 0.062 0.000 0.250 105 L C 0.081 176.954 176.870 0.005 0.000 1.376 105 L CA 0.125 54.980 54.840 0.024 0.000 1.170 105 L CB -0.663 41.395 42.059 -0.002 0.000 1.577 105 L HN 0.619 nan 8.230 nan 0.000 0.429 106 I N -0.886 119.701 120.570 0.028 0.000 6.679 106 I HA -0.387 3.820 4.170 0.062 0.000 0.126 106 I C 1.211 177.298 176.117 -0.050 0.000 1.811 106 I CA 0.225 61.505 61.300 -0.032 0.000 2.117 106 I CB -1.755 36.172 38.000 -0.121 0.000 3.492 106 I HN 0.418 nan 8.210 nan 0.000 0.193 107 S N 0.249 115.942 115.700 -0.011 0.000 2.356 107 S HA 0.056 4.564 4.470 0.062 0.000 0.219 107 S C 0.051 174.647 174.600 -0.008 0.000 1.036 107 S CA 1.205 59.394 58.200 -0.018 0.000 0.965 107 S CB -0.456 62.733 63.200 -0.019 0.000 0.864 107 S HN 0.545 nan 8.310 nan 0.000 0.471 108 P HA 0.198 nan 4.420 nan 0.000 0.196 108 P C 0.296 177.593 177.300 -0.006 0.000 1.130 108 P CA 0.950 64.052 63.100 0.003 0.000 0.860 108 P CB -0.075 31.632 31.700 0.011 0.000 0.705 109 T N -2.980 111.568 114.554 -0.009 0.000 2.927 109 T HA 0.305 4.692 4.350 0.062 0.000 0.350 109 T C -3.150 171.521 174.700 -0.049 0.000 1.746 109 T CA -1.215 60.875 62.100 -0.017 0.000 1.081 109 T CB 0.310 69.172 68.868 -0.010 0.000 1.551 109 T HN -0.257 nan 8.240 nan 0.000 0.489 110 P HA 0.201 nan 4.420 nan 0.000 0.257 110 P C 0.672 177.920 177.300 -0.086 0.000 1.227 110 P CA 0.006 63.054 63.100 -0.085 0.000 0.981 110 P CB -0.008 31.657 31.700 -0.060 0.000 1.044 111 M N 0.405 119.931 119.600 -0.123 0.000 2.516 111 M HA 0.016 4.533 4.480 0.062 0.000 0.259 111 M C 0.549 176.801 176.300 -0.079 0.000 1.146 111 M CA 0.804 56.050 55.300 -0.089 0.000 1.122 111 M CB -0.514 32.034 32.600 -0.086 0.000 1.341 111 M HN 0.070 nan 8.290 nan 0.000 0.478 112 T N 1.773 116.266 114.554 -0.101 0.000 4.647 112 T HA 0.030 4.417 4.350 0.062 0.000 0.224 112 T C 0.616 175.280 174.700 -0.059 0.000 0.928 112 T CA 0.136 62.194 62.100 -0.071 0.000 0.969 112 T CB -0.300 68.524 68.868 -0.074 0.000 1.425 112 T HN 0.178 nan 8.240 nan 0.000 1.045 113 D N 1.469 121.840 120.400 -0.048 0.000 2.277 113 D HA 0.058 4.735 4.640 0.062 0.000 0.209 113 D C -1.479 174.802 176.300 -0.032 0.000 0.970 113 D CA 0.009 53.984 54.000 -0.042 0.000 0.874 113 D CB -0.936 39.842 40.800 -0.036 0.000 0.982 113 D HN 0.333 nan 8.370 nan 0.000 0.504 114 P HA 0.097 nan 4.420 nan 0.000 0.257 114 P C 0.618 177.908 177.300 -0.017 0.000 1.189 114 P CA 0.324 63.414 63.100 -0.017 0.000 0.780 114 P CB 0.392 32.086 31.700 -0.010 0.000 0.772 115 G N 3.452 112.242 108.800 -0.018 0.000 3.325 115 G HA2 0.216 4.213 3.960 0.062 0.000 0.242 115 G HA3 0.216 4.213 3.960 0.062 0.000 0.242 115 G C 0.415 175.308 174.900 -0.010 0.000 1.120 115 G CA -0.459 44.631 45.100 -0.017 0.000 1.778 115 G HN 0.533 nan 8.290 nan 0.000 0.610 116 V N -1.410 118.501 119.914 -0.005 0.000 2.788 116 V HA 0.451 4.609 4.120 0.062 0.000 0.307 116 V C 1.282 177.379 176.094 0.005 0.000 1.069 116 V CA -0.587 61.713 62.300 0.001 0.000 1.173 116 V CB 0.244 32.072 31.823 0.009 0.000 0.925 116 V HN 0.378 nan 8.190 nan 0.000 0.492 117 G N 2.614 111.418 108.800 0.006 0.000 2.388 117 G HA2 0.046 4.043 3.960 0.062 0.000 0.289 117 G HA3 0.046 4.043 3.960 0.062 0.000 0.289 117 G C 0.599 175.511 174.900 0.019 0.000 0.791 117 G CA 0.526 45.633 45.100 0.011 0.000 1.619 117 G HN 1.276 nan 8.290 nan 0.000 0.375 118 V N 5.337 125.259 119.914 0.014 0.000 3.510 118 V HA -0.080 4.077 4.120 0.062 0.000 0.270 118 V C 2.376 178.484 176.094 0.023 0.000 1.201 118 V CA 0.926 63.237 62.300 0.017 0.000 1.166 118 V CB -0.544 31.283 31.823 0.007 0.000 0.825 118 V HN 0.812 nan 8.190 nan 0.000 0.484 119 I N -0.386 120.199 120.570 0.025 0.000 2.700 119 I HA -0.100 4.107 4.170 0.062 0.000 0.261 119 I C 2.133 178.273 176.117 0.038 0.000 1.219 119 I CA 2.184 63.503 61.300 0.031 0.000 1.463 119 I CB -1.645 36.375 38.000 0.034 0.000 1.092 119 I HN 0.333 nan 8.210 nan 0.000 0.452 120 V N 1.185 121.123 119.914 0.041 0.000 2.255 120 V HA -0.192 3.965 4.120 0.062 0.000 0.243 120 V C 2.889 179.011 176.094 0.046 0.000 1.038 120 V CA 2.490 64.817 62.300 0.046 0.000 1.008 120 V CB -2.220 29.636 31.823 0.056 0.000 0.645 120 V HN 0.564 nan 8.190 nan 0.000 0.449 121 T N 0.610 115.191 114.554 0.044 0.000 2.915 121 T HA -0.117 4.270 4.350 0.062 0.000 0.269 121 T C 1.883 176.607 174.700 0.039 0.000 1.071 121 T CA 1.788 63.914 62.100 0.045 0.000 1.132 121 T CB -0.927 67.966 68.868 0.042 0.000 0.878 121 T HN 0.789 nan 8.240 nan 0.000 0.479 122 I N -0.584 120.006 120.570 0.033 0.000 2.333 122 I HA 0.067 4.274 4.170 0.062 0.000 0.246 122 I C 2.373 178.509 176.117 0.031 0.000 1.106 122 I CA 0.542 61.860 61.300 0.029 0.000 1.411 122 I CB -0.781 37.232 38.000 0.022 0.000 1.082 122 I HN 0.025 nan 8.210 nan 0.000 0.420 123 V N 2.099 122.033 119.914 0.032 0.000 2.343 123 V HA -0.253 3.904 4.120 0.062 0.000 0.247 123 V C 3.179 179.294 176.094 0.034 0.000 1.051 123 V CA 2.005 64.324 62.300 0.032 0.000 1.036 123 V CB -1.142 30.700 31.823 0.033 0.000 0.654 123 V HN 0.606 nan 8.190 nan 0.000 0.451 124 A N -0.188 122.657 122.820 0.042 0.000 1.884 124 A HA -0.290 4.067 4.320 0.062 0.000 0.219 124 A C 2.215 179.827 177.584 0.047 0.000 1.197 124 A CA 2.480 54.547 52.037 0.050 0.000 0.637 124 A CB -0.775 18.261 19.000 0.061 0.000 0.827 124 A HN 0.448 nan 8.150 nan 0.000 0.450 125 L N -0.978 120.272 121.223 0.045 0.000 1.971 125 L HA -0.220 4.157 4.340 0.062 0.000 0.215 125 L C 2.516 179.407 176.870 0.034 0.000 1.072 125 L CA 2.115 56.981 54.840 0.043 0.000 0.758 125 L CB -0.348 41.735 42.059 0.041 0.000 0.889 125 L HN 0.520 nan 8.230 nan 0.000 0.433 126 I N -0.734 119.853 120.570 0.029 0.000 2.264 126 I HA -0.393 3.814 4.170 0.062 0.000 0.248 126 I C 2.354 178.479 176.117 0.015 0.000 1.111 126 I CA 1.734 63.047 61.300 0.021 0.000 1.382 126 I CB 0.006 38.017 38.000 0.019 0.000 1.060 126 I HN 0.616 nan 8.210 nan 0.000 0.418 127 C N -2.261 117.046 119.300 0.012 0.000 2.634 127 C HA 0.142 4.640 4.460 0.062 0.000 0.268 127 C C 2.572 177.553 174.990 -0.016 0.000 1.322 127 C CA 0.272 59.289 59.018 -0.002 0.000 1.737 127 C CB -1.302 26.436 27.740 -0.002 0.000 1.976 127 C HN 0.369 nan 8.230 nan 0.000 0.547 128 T N 2.276 116.830 114.554 -0.000 0.000 2.851 128 T HA 0.028 4.415 4.350 0.062 0.000 0.262 128 T C 1.880 176.587 174.700 0.011 0.000 1.043 128 T CA 1.226 63.322 62.100 -0.007 0.000 1.140 128 T CB -0.186 68.709 68.868 0.046 0.000 0.872 128 T HN 0.379 nan 8.240 nan 0.000 0.446 129 I N 1.768 122.356 120.570 0.028 0.000 2.145 129 I HA -0.175 4.032 4.170 0.062 0.000 0.244 129 I C 2.371 178.510 176.117 0.037 0.000 1.075 129 I CA 1.414 62.737 61.300 0.038 0.000 1.332 129 I CB -1.023 36.998 38.000 0.035 0.000 1.033 129 I HN 0.216 nan 8.210 nan 0.000 0.410 130 I N 0.363 120.945 120.570 0.021 0.000 2.127 130 I HA -0.316 3.891 4.170 0.062 0.000 0.241 130 I C 2.728 178.874 176.117 0.050 0.000 1.075 130 I CA 1.506 62.819 61.300 0.022 0.000 1.334 130 I CB -1.206 36.790 38.000 -0.007 0.000 1.040 130 I HN 0.255 nan 8.210 nan 0.000 0.405 131 L N 0.490 121.722 121.223 0.015 0.000 1.955 131 L HA -0.232 4.145 4.340 0.062 0.000 0.213 131 L C 2.713 179.635 176.870 0.086 0.000 1.072 131 L CA 1.614 56.467 54.840 0.022 0.000 0.755 131 L CB -0.291 41.668 42.059 -0.166 0.000 0.888 131 L HN 0.000 nan 8.230 nan 0.000 0.432 132 V N -0.372 119.574 119.914 0.054 0.000 2.439 132 V HA -0.350 3.807 4.120 0.062 0.000 0.253 132 V C 2.560 178.723 176.094 0.115 0.000 1.074 132 V CA 2.138 64.496 62.300 0.097 0.000 1.076 132 V CB -0.513 31.371 31.823 0.102 0.000 0.664 132 V HN 0.462 nan 8.190 nan 0.000 0.461 133 S N -1.001 114.775 115.700 0.127 0.000 2.395 133 S HA -0.051 4.456 4.470 0.062 0.000 0.225 133 S C 1.692 176.431 174.600 0.232 0.000 1.027 133 S CA 1.072 59.362 58.200 0.150 0.000 0.965 133 S CB -0.324 62.946 63.200 0.118 0.000 0.812 133 S HN 0.602 nan 8.310 nan 0.000 0.482 134 F N 2.833 122.841 119.950 0.097 0.000 2.102 134 F HA -0.141 4.423 4.527 0.062 0.000 0.298 134 F C 2.292 178.216 175.800 0.206 0.000 1.105 134 F CA 1.533 59.627 58.000 0.157 0.000 1.239 134 F CB -0.770 38.285 39.000 0.090 0.000 0.991 134 F HN 0.176 nan 8.300 nan 0.000 0.474 135 Q N -0.065 119.746 119.800 0.018 0.000 2.045 135 Q HA -0.252 4.125 4.340 0.062 0.000 0.206 135 Q C 2.467 178.439 176.000 -0.046 0.000 0.991 135 Q CA 1.983 57.743 55.803 -0.071 0.000 0.851 135 Q CB -0.390 28.378 28.738 0.049 0.000 0.911 135 Q HN 0.390 nan 8.270 nan 0.000 0.418 136 R N -0.508 120.021 120.500 0.049 0.000 2.127 136 R HA -0.200 4.178 4.340 0.062 0.000 0.238 136 R C 1.912 178.250 176.300 0.063 0.000 1.134 136 R CA 1.455 57.590 56.100 0.059 0.000 0.975 136 R CB -0.325 30.033 30.300 0.096 0.000 0.865 136 R HN 0.411 nan 8.270 nan 0.000 0.447 137 W N 1.002 122.254 121.300 -0.080 0.000 2.355 137 W HA -0.210 4.488 4.660 0.063 0.000 0.309 137 W C 1.835 178.271 176.519 -0.137 0.000 1.206 137 W CA 1.555 58.852 57.345 -0.079 0.000 1.284 137 W CB -0.362 29.086 29.460 -0.021 0.000 1.145 137 W HN -0.164 nan 8.180 nan 0.000 0.502 138 V N -0.505 119.168 119.914 -0.403 0.000 2.358 138 V HA -0.271 3.886 4.120 0.062 0.000 0.246 138 V C 2.110 177.993 176.094 -0.352 0.000 1.047 138 V CA 1.726 63.708 62.300 -0.531 0.000 1.035 138 V CB -1.787 29.761 31.823 -0.459 0.000 0.658 138 V HN 0.096 nan 8.190 nan 0.000 0.452 139 V N 0.412 120.195 119.914 -0.218 0.000 2.324 139 V HA -0.321 3.836 4.120 0.062 0.000 0.250 139 V C 2.759 178.764 176.094 -0.149 0.000 1.060 139 V CA 2.747 64.964 62.300 -0.138 0.000 1.042 139 V CB -0.878 30.905 31.823 -0.065 0.000 0.650 139 V HN 0.520 nan 8.190 nan 0.000 0.450 140 R N -0.489 119.908 120.500 -0.172 0.000 2.066 140 R HA -0.118 4.259 4.340 0.062 0.000 0.232 140 R C 2.608 178.771 176.300 -0.228 0.000 1.131 140 R CA 1.163 57.170 56.100 -0.154 0.000 0.955 140 R CB -0.114 30.128 30.300 -0.097 0.000 0.851 140 R HN 0.324 nan 8.270 nan 0.000 0.432 141 R N -0.337 119.916 120.500 -0.412 0.000 2.092 141 R HA -0.035 4.342 4.340 0.062 0.000 0.231 141 R C 0.839 176.974 176.300 -0.275 0.000 1.119 141 R CA 1.291 57.132 56.100 -0.433 0.000 0.970 141 R CB -0.418 29.414 30.300 -0.780 0.000 0.864 141 R HN 0.206 nan 8.270 nan 0.000 0.440 142 T N -0.103 114.300 114.554 -0.252 0.000 3.011 142 T HA 0.131 4.518 4.350 0.062 0.000 0.303 142 T C 0.173 174.796 174.700 -0.129 0.000 0.997 142 T CA -0.634 61.367 62.100 -0.166 0.000 1.007 142 T CB 1.526 70.297 68.868 -0.161 0.000 1.017 142 T HN -0.105 nan 8.240 nan 0.000 0.443 143 Q N 2.354 122.102 119.800 -0.088 0.000 2.576 143 Q HA 0.007 4.384 4.340 0.062 0.000 0.219 143 Q C 0.886 176.852 176.000 -0.056 0.000 0.976 143 Q CA 0.183 55.948 55.803 -0.065 0.000 0.977 143 Q CB -0.503 28.210 28.738 -0.042 0.000 0.988 143 Q HN 0.769 nan 8.270 nan 0.000 0.555 144 S N 1.263 116.922 115.700 -0.067 0.000 3.184 144 S HA -0.122 4.385 4.470 0.062 0.000 0.376 144 S C 1.413 175.991 174.600 -0.036 0.000 1.163 144 S CA -0.181 57.988 58.200 -0.051 0.000 1.314 144 S CB 0.188 63.351 63.200 -0.060 0.000 0.962 144 S HN 0.285 nan 8.310 nan 0.000 0.543 145 Q N 4.095 123.877 119.800 -0.028 0.000 2.082 145 Q HA -0.277 4.100 4.340 0.062 0.000 0.211 145 Q C 2.479 178.468 176.000 -0.019 0.000 1.002 145 Q CA 2.177 57.966 55.803 -0.023 0.000 0.868 145 Q CB -0.847 27.877 28.738 -0.023 0.000 0.931 145 Q HN 0.968 nan 8.270 nan 0.000 0.414 146 A N 0.490 123.300 122.820 -0.017 0.000 1.877 146 A HA -0.152 4.205 4.320 0.062 0.000 0.216 146 A C 2.240 179.822 177.584 -0.003 0.000 1.186 146 A CA 2.169 54.199 52.037 -0.012 0.000 0.620 146 A CB -0.853 18.143 19.000 -0.008 0.000 0.822 146 A HN 0.359 nan 8.150 nan 0.000 0.443 147 V N -1.600 118.309 119.914 -0.007 0.000 2.719 147 V HA -0.051 4.106 4.120 0.062 0.000 0.252 147 V C 2.239 178.344 176.094 0.018 0.000 1.065 147 V CA 1.992 64.295 62.300 0.005 0.000 1.086 147 V CB -0.837 30.971 31.823 -0.026 0.000 0.700 147 V HN 0.559 nan 8.190 nan 0.000 0.467 148 R N 0.802 121.303 120.500 0.002 0.000 2.073 148 R HA -0.036 4.341 4.340 0.062 0.000 0.234 148 R C 2.353 178.669 176.300 0.027 0.000 1.134 148 R CA 1.839 57.946 56.100 0.012 0.000 0.952 148 R CB -0.729 29.569 30.300 -0.003 0.000 0.850 148 R HN 0.574 nan 8.270 nan 0.000 0.433 149 A N 0.895 123.723 122.820 0.014 0.000 1.865 149 A HA -0.238 4.119 4.320 0.062 0.000 0.217 149 A C 1.894 179.497 177.584 0.033 0.000 1.191 149 A CA 2.013 54.057 52.037 0.013 0.000 0.623 149 A CB -0.902 18.092 19.000 -0.009 0.000 0.826 149 A HN 0.533 nan 8.150 nan 0.000 0.444 150 D N -0.984 119.442 120.400 0.044 0.000 2.182 150 D HA -0.178 4.499 4.640 0.062 0.000 0.201 150 D C 1.867 178.268 176.300 0.168 0.000 0.986 150 D CA 1.535 55.581 54.000 0.078 0.000 0.847 150 D CB -0.229 40.641 40.800 0.116 0.000 0.942 150 D HN 0.474 nan 8.370 nan 0.000 0.467 151 M N -0.633 119.069 119.600 0.171 0.000 2.099 151 M HA -0.128 4.390 4.480 0.062 0.000 0.262 151 M C 1.927 178.323 176.300 0.160 0.000 1.067 151 M CA 0.924 56.353 55.300 0.216 0.000 1.124 151 M CB -0.135 32.545 32.600 0.134 0.000 1.353 151 M HN 0.156 nan 8.290 nan 0.000 0.410 152 L N 0.388 121.669 121.223 0.096 0.000 2.021 152 L HA -0.292 4.086 4.340 0.062 0.000 0.215 152 L C 2.388 179.296 176.870 0.063 0.000 1.074 152 L CA 2.597 57.481 54.840 0.072 0.000 0.760 152 L CB -1.221 40.863 42.059 0.041 0.000 0.889 152 L HN 0.520 nan 8.230 nan 0.000 0.433 153 H N -1.744 117.297 119.070 -0.049 0.000 2.319 153 H HA -0.234 4.359 4.556 0.062 0.000 0.299 153 H C 2.041 177.308 175.328 -0.102 0.000 1.092 153 H CA 2.443 58.415 56.048 -0.127 0.000 1.302 153 H CB -0.592 29.003 29.762 -0.280 0.000 1.373 153 H HN 0.523 nan 8.280 nan 0.000 0.497 154 Y N 0.492 120.715 120.300 -0.130 0.000 2.274 154 Y HA -0.195 4.392 4.550 0.062 0.000 0.290 154 Y C 2.793 178.639 175.900 -0.090 0.000 1.145 154 Y CA 1.139 59.150 58.100 -0.148 0.000 1.203 154 Y CB -0.111 38.357 38.460 0.012 0.000 0.984 154 Y HN 0.362 nan 8.280 nan 0.000 0.533 155 Q N -0.686 119.178 119.800 0.107 0.000 2.170 155 Q HA -0.173 4.204 4.340 0.062 0.000 0.203 155 Q C 2.357 178.398 176.000 0.069 0.000 0.976 155 Q CA 1.591 57.454 55.803 0.101 0.000 0.858 155 Q CB -0.147 28.668 28.738 0.128 0.000 0.907 155 Q HN 0.327 nan 8.270 nan 0.000 0.433 156 S N 0.464 116.162 115.700 -0.002 0.000 2.414 156 S HA -0.099 4.408 4.470 0.062 0.000 0.227 156 S C 1.091 175.672 174.600 -0.031 0.000 1.022 156 S CA 0.934 59.135 58.200 0.002 0.000 0.958 156 S CB -0.016 63.181 63.200 -0.005 0.000 0.797 156 S HN 0.350 nan 8.310 nan 0.000 0.493 157 D N 1.028 121.350 120.400 -0.129 0.000 2.178 157 D HA -0.021 4.656 4.640 0.062 0.000 0.202 157 D C 1.825 178.149 176.300 0.041 0.000 0.974 157 D CA 0.499 54.472 54.000 -0.045 0.000 0.841 157 D CB -0.349 40.428 40.800 -0.039 0.000 0.953 157 D HN 0.154 nan 8.370 nan 0.000 0.478 158 V N 0.577 120.524 119.914 0.056 0.000 2.626 158 V HA -0.153 4.004 4.120 0.062 0.000 0.252 158 V C 1.176 177.312 176.094 0.069 0.000 1.067 158 V CA 0.812 63.153 62.300 0.068 0.000 1.081 158 V CB -0.339 31.529 31.823 0.074 0.000 0.686 158 V HN 0.164 nan 8.190 nan 0.000 0.468 159 M N 0.562 120.206 119.600 0.072 0.000 3.593 159 M HA 0.170 4.687 4.480 0.062 0.000 0.204 159 M C -0.165 176.195 176.300 0.100 0.000 1.569 159 M CA 0.850 56.204 55.300 0.089 0.000 1.694 159 M CB -0.467 32.191 32.600 0.097 0.000 1.149 159 M HN 0.179 nan 8.290 nan 0.000 0.552 160 M N 1.043 120.698 119.600 0.091 0.000 2.294 160 M HA 0.380 4.897 4.480 0.062 0.000 0.335 160 M C -0.512 175.837 176.300 0.082 0.000 1.079 160 M CA -0.028 55.322 55.300 0.084 0.000 0.982 160 M CB 1.007 33.649 32.600 0.069 0.000 1.651 160 M HN 0.090 nan 8.290 nan 0.000 0.437 161 N N 3.139 121.882 118.700 0.071 0.000 3.228 161 N HA 0.361 5.138 4.740 0.062 0.000 0.289 161 N C 0.220 175.731 175.510 0.002 0.000 1.419 161 N CA -0.059 53.015 53.050 0.040 0.000 1.088 161 N CB 0.838 39.342 38.487 0.028 0.000 1.357 161 N HN 0.881 nan 8.380 nan 0.000 0.504 162 G N -0.498 108.308 108.800 0.010 0.000 3.474 162 G HA2 0.297 4.294 3.960 0.062 0.000 0.269 162 G HA3 0.297 4.294 3.960 0.062 0.000 0.269 162 G C 0.646 175.535 174.900 -0.019 0.000 1.339 162 G CA -0.227 44.869 45.100 -0.007 0.000 1.258 162 G HN 0.386 nan 8.290 nan 0.000 0.560 163 A N 0.499 123.298 122.820 -0.035 0.000 2.606 163 A HA 0.477 4.835 4.320 0.062 0.000 0.290 163 A C 0.590 178.076 177.584 -0.163 0.000 1.174 163 A CA -0.500 51.503 52.037 -0.057 0.000 0.958 163 A CB -0.287 18.718 19.000 0.008 0.000 1.194 163 A HN 0.585 nan 8.150 nan 0.000 0.526 164 I N -0.955 119.517 120.570 -0.163 0.000 2.452 164 I HA 0.448 4.655 4.170 0.062 0.000 0.287 164 I C -0.205 175.804 176.117 -0.180 0.000 1.079 164 I CA -0.354 60.815 61.300 -0.218 0.000 1.387 164 I CB 0.222 38.121 38.000 -0.168 0.000 1.404 164 I HN 0.078 nan 8.210 nan 0.000 0.522 165 L N 6.463 127.558 121.223 -0.215 0.000 2.540 165 L HA 0.011 4.388 4.340 0.062 0.000 0.276 165 L C 1.059 177.831 176.870 -0.164 0.000 1.212 165 L CA -0.077 54.656 54.840 -0.179 0.000 0.893 165 L CB 0.345 42.278 42.059 -0.209 0.000 1.138 165 L HN 0.837 nan 8.230 nan 0.000 0.491 166 L N 1.493 122.638 121.223 -0.130 0.000 2.685 166 L HA 0.441 4.819 4.340 0.062 0.000 0.235 166 L C 1.881 178.681 176.870 -0.117 0.000 1.070 166 L CA 1.060 55.831 54.840 -0.116 0.000 0.888 166 L CB -0.260 41.749 42.059 -0.083 0.000 1.203 166 L HN 0.520 nan 8.230 nan 0.000 0.499 167 A N 0.552 123.306 122.820 -0.109 0.000 1.850 167 A HA 0.180 4.537 4.320 0.062 0.000 0.212 167 A C 2.116 179.607 177.584 -0.155 0.000 1.208 167 A CA 1.233 53.211 52.037 -0.098 0.000 0.609 167 A CB -0.684 18.281 19.000 -0.059 0.000 0.860 167 A HN 0.303 nan 8.150 nan 0.000 0.448 168 L N -0.846 120.269 121.223 -0.180 0.000 2.217 168 L HA 0.047 4.424 4.340 0.062 0.000 0.211 168 L C 1.989 178.627 176.870 -0.385 0.000 1.107 168 L CA 1.695 56.360 54.840 -0.292 0.000 0.783 168 L CB -2.123 39.804 42.059 -0.220 0.000 0.919 168 L HN 0.672 nan 8.230 nan 0.000 0.442 169 G N 0.035 108.664 108.800 -0.285 0.000 2.583 169 G HA2 -0.382 3.615 3.960 0.062 0.000 0.292 169 G HA3 -0.382 3.615 3.960 0.062 0.000 0.292 169 G C 0.617 175.323 174.900 -0.322 0.000 1.203 169 G CA 0.502 45.435 45.100 -0.278 0.000 0.987 169 G HN 0.188 nan 8.290 nan 0.000 0.554 170 L N 0.254 121.271 121.223 -0.342 0.000 1.851 170 L HA 0.540 4.917 4.340 0.062 0.000 0.228 170 L C 1.584 178.151 176.870 -0.504 0.000 1.095 170 L CA 2.066 56.679 54.840 -0.378 0.000 1.147 170 L CB -0.860 40.981 42.059 -0.364 0.000 1.019 170 L HN 0.817 nan 8.230 nan 0.000 0.580 171 S N -3.196 112.152 115.700 -0.586 0.000 2.565 171 S HA 0.269 4.776 4.470 0.062 0.000 0.274 171 S C -1.789 172.514 174.600 -0.496 0.000 1.144 171 S CA -0.876 56.951 58.200 -0.622 0.000 0.849 171 S CB 0.785 63.573 63.200 -0.687 0.000 1.103 171 S HN 0.199 nan 8.310 nan 0.000 0.455 172 W N 2.689 123.891 121.300 -0.163 0.000 2.417 172 W HA 0.096 4.793 4.660 0.062 0.000 0.332 172 W C -0.132 176.395 176.519 0.013 0.000 1.413 172 W CA -0.088 57.236 57.345 -0.034 0.000 1.299 172 W CB -0.411 29.076 29.460 0.046 0.000 1.304 172 W HN 0.656 nan 8.180 nan 0.000 0.565 173 Y N 2.001 122.441 120.300 0.232 0.000 2.811 173 Y HA 0.113 4.700 4.550 0.062 0.000 0.334 173 Y C 1.467 177.486 175.900 0.199 0.000 1.247 173 Y CA 2.507 60.709 58.100 0.171 0.000 1.526 173 Y CB 0.332 38.864 38.460 0.120 0.000 1.284 173 Y HN 0.701 nan 8.280 nan 0.000 0.586 174 G N 1.914 110.937 108.800 0.371 0.000 2.699 174 G HA2 -0.258 3.739 3.960 0.062 0.000 0.198 174 G HA3 -0.258 3.739 3.960 0.062 0.000 0.198 174 G C -0.602 174.500 174.900 0.338 0.000 1.033 174 G CA -0.202 45.083 45.100 0.310 0.000 0.728 174 G HN 0.636 nan 8.290 nan 0.000 0.484 175 W N 6.177 127.520 121.300 0.073 0.000 2.317 175 W HA 0.596 5.293 4.660 0.062 0.000 0.290 175 W C 0.477 176.924 176.519 -0.121 0.000 0.937 175 W CA -1.623 55.698 57.345 -0.039 0.000 1.790 175 W CB -0.663 28.788 29.460 -0.014 0.000 1.847 175 W HN 0.526 nan 8.180 nan 0.000 0.411 176 H N 1.823 120.895 119.070 0.002 0.000 2.836 176 H HA 0.468 5.061 4.556 0.062 0.000 0.368 176 H C -0.763 174.391 175.328 -0.289 0.000 1.164 176 H CA -0.134 55.801 56.048 -0.188 0.000 1.425 176 H CB 1.045 30.777 29.762 -0.050 0.000 1.414 176 H HN 0.470 nan 8.280 nan 0.000 0.614 177 R N 0.761 121.146 120.500 -0.192 0.000 2.604 177 R HA 0.606 4.983 4.340 0.062 0.000 0.270 177 R C -1.739 174.481 176.300 -0.133 0.000 1.052 177 R CA -0.193 55.773 56.100 -0.224 0.000 0.902 177 R CB 2.116 32.173 30.300 -0.405 0.000 1.233 177 R HN 0.942 nan 8.270 nan 0.000 0.455 178 A N 1.419 124.194 122.820 -0.075 0.000 3.201 178 A HA 0.299 4.656 4.320 0.062 0.000 0.303 178 A C -0.562 176.996 177.584 -0.044 0.000 1.173 178 A CA -0.524 51.479 52.037 -0.057 0.000 0.621 178 A CB 0.474 19.480 19.000 0.011 0.000 1.468 178 A HN 0.707 nan 8.150 nan 0.000 0.632 179 D N 0.316 120.719 120.400 0.005 0.000 2.219 179 D HA 0.009 4.686 4.640 0.062 0.000 0.205 179 D C 2.064 178.457 176.300 0.154 0.000 0.970 179 D CA 1.425 55.460 54.000 0.058 0.000 0.851 179 D CB -0.423 40.441 40.800 0.108 0.000 0.943 179 D HN 0.617 nan 8.370 nan 0.000 0.488 180 A N 1.515 124.434 122.820 0.165 0.000 1.929 180 A HA -0.243 4.114 4.320 0.062 0.000 0.221 180 A C 2.271 179.936 177.584 0.136 0.000 1.211 180 A CA 1.411 53.524 52.037 0.128 0.000 0.657 180 A CB -1.033 18.036 19.000 0.114 0.000 0.827 180 A HN 0.303 nan 8.150 nan 0.000 0.462 181 L N -2.521 118.808 121.223 0.178 0.000 2.093 181 L HA -0.110 4.267 4.340 0.062 0.000 0.208 181 L C 2.356 179.399 176.870 0.288 0.000 1.085 181 L CA 1.502 56.474 54.840 0.220 0.000 0.755 181 L CB -0.192 42.013 42.059 0.243 0.000 0.904 181 L HN 0.400 nan 8.230 nan 0.000 0.435 182 F N -0.610 119.363 119.950 0.038 0.000 2.147 182 F HA 0.022 4.586 4.527 0.062 0.000 0.291 182 F C 2.557 178.398 175.800 0.067 0.000 1.093 182 F CA 0.859 58.885 58.000 0.044 0.000 1.263 182 F CB -1.179 37.839 39.000 0.031 0.000 1.036 182 F HN 0.046 nan 8.300 nan 0.000 0.481 183 A N -0.167 122.817 122.820 0.273 0.000 2.024 183 A HA -0.163 4.194 4.320 0.062 0.000 0.220 183 A C 2.193 179.865 177.584 0.146 0.000 1.164 183 A CA 1.632 53.781 52.037 0.187 0.000 0.643 183 A CB -1.067 18.035 19.000 0.170 0.000 0.806 183 A HN 0.459 nan 8.150 nan 0.000 0.451 184 L N -1.005 120.297 121.223 0.132 0.000 2.095 184 L HA 0.120 4.497 4.340 0.062 0.000 0.204 184 L C 2.426 179.442 176.870 0.242 0.000 1.080 184 L CA 1.494 56.434 54.840 0.167 0.000 0.759 184 L CB -0.588 41.524 42.059 0.089 0.000 0.914 184 L HN 0.316 nan 8.230 nan 0.000 0.439 185 G N 0.487 109.373 108.800 0.143 0.000 2.459 185 G HA2 -0.279 3.718 3.960 0.062 0.000 0.217 185 G HA3 -0.279 3.718 3.960 0.062 0.000 0.217 185 G C 1.515 176.470 174.900 0.092 0.000 1.183 185 G CA 1.347 46.491 45.100 0.073 0.000 0.776 185 G HN 0.446 nan 8.290 nan 0.000 0.552 186 I N 1.447 122.075 120.570 0.097 0.000 2.208 186 I HA -0.142 4.065 4.170 0.062 0.000 0.245 186 I C 3.109 179.350 176.117 0.206 0.000 1.097 186 I CA 1.088 62.478 61.300 0.150 0.000 1.363 186 I CB -0.614 37.472 38.000 0.143 0.000 1.051 186 I HN 0.245 nan 8.210 nan 0.000 0.413 187 G N 1.470 110.397 108.800 0.213 0.000 2.469 187 G HA2 -0.243 3.754 3.960 0.062 0.000 0.219 187 G HA3 -0.243 3.754 3.960 0.062 0.000 0.219 187 G C 1.631 176.610 174.900 0.132 0.000 1.150 187 G CA 1.173 46.413 45.100 0.233 0.000 0.763 187 G HN 0.414 nan 8.290 nan 0.000 0.561 188 I N -1.111 119.509 120.570 0.084 0.000 2.286 188 I HA -0.039 4.168 4.170 0.062 0.000 0.245 188 I C 2.441 178.590 176.117 0.053 0.000 1.104 188 I CA 0.990 62.246 61.300 -0.073 0.000 1.397 188 I CB -0.417 37.526 38.000 -0.096 0.000 1.072 188 I HN 0.204 nan 8.210 nan 0.000 0.417 189 Y N 1.801 122.104 120.300 0.005 0.000 2.133 189 Y HA -0.176 4.411 4.550 0.062 0.000 0.287 189 Y C 2.423 178.390 175.900 0.111 0.000 1.134 189 Y CA 1.606 59.731 58.100 0.042 0.000 1.133 189 Y CB -0.008 38.459 38.460 0.013 0.000 0.987 189 Y HN -0.060 nan 8.280 nan 0.000 0.502 190 I N 0.163 120.764 120.570 0.052 0.000 2.394 190 I HA -0.208 3.999 4.170 0.062 0.000 0.251 190 I C 2.353 178.445 176.117 -0.042 0.000 1.136 190 I CA 1.044 62.316 61.300 -0.047 0.000 1.425 190 I CB -1.298 36.764 38.000 0.102 0.000 1.079 190 I HN 0.404 nan 8.210 nan 0.000 0.425 191 L N 0.786 122.014 121.223 0.008 0.000 1.989 191 L HA -0.278 4.099 4.340 0.062 0.000 0.211 191 L C 2.702 179.551 176.870 -0.035 0.000 1.071 191 L CA 1.913 56.749 54.840 -0.006 0.000 0.749 191 L CB -1.102 40.946 42.059 -0.018 0.000 0.890 191 L HN 0.218 nan 8.230 nan 0.000 0.431 192 Y N -0.522 119.691 120.300 -0.144 0.000 2.128 192 Y HA -0.290 4.298 4.550 0.062 0.000 0.284 192 Y C 2.833 178.623 175.900 -0.184 0.000 1.154 192 Y CA 2.082 60.089 58.100 -0.155 0.000 1.149 192 Y CB -0.590 37.778 38.460 -0.154 0.000 0.976 192 Y HN 0.329 nan 8.280 nan 0.000 0.505 193 S N -0.331 115.234 115.700 -0.225 0.000 2.368 193 S HA -0.177 4.330 4.470 0.062 0.000 0.225 193 S C 2.174 176.637 174.600 -0.227 0.000 1.030 193 S CA 1.138 59.155 58.200 -0.304 0.000 0.999 193 S CB -0.743 62.203 63.200 -0.425 0.000 0.844 193 S HN 0.655 nan 8.310 nan 0.000 0.459 194 A N 0.619 123.347 122.820 -0.154 0.000 1.968 194 A HA 0.141 4.499 4.320 0.062 0.000 0.217 194 A C 2.122 179.647 177.584 -0.099 0.000 1.169 194 A CA 0.831 52.815 52.037 -0.088 0.000 0.638 194 A CB -0.570 18.412 19.000 -0.030 0.000 0.812 194 A HN 0.521 nan 8.150 nan 0.000 0.446 195 L N -1.100 120.034 121.223 -0.149 0.000 2.056 195 L HA -0.160 4.217 4.340 0.062 0.000 0.207 195 L C 2.756 179.530 176.870 -0.159 0.000 1.078 195 L CA 1.759 56.515 54.840 -0.141 0.000 0.749 195 L CB -0.203 41.754 42.059 -0.170 0.000 0.901 195 L HN 0.427 nan 8.230 nan 0.000 0.433 196 R N -0.409 119.907 120.500 -0.306 0.000 2.075 196 R HA -0.220 4.157 4.340 0.062 0.000 0.232 196 R C 2.234 178.496 176.300 -0.064 0.000 1.126 196 R CA 1.801 57.752 56.100 -0.248 0.000 0.963 196 R CB -0.350 29.681 30.300 -0.447 0.000 0.858 196 R HN 0.220 nan 8.270 nan 0.000 0.435 197 M N -0.193 119.353 119.600 -0.091 0.000 2.073 197 M HA -0.062 4.455 4.480 0.062 0.000 0.258 197 M C 1.983 178.272 176.300 -0.017 0.000 1.070 197 M CA 2.502 57.776 55.300 -0.043 0.000 1.103 197 M CB -0.960 31.610 32.600 -0.049 0.000 1.321 197 M HN 0.211 nan 8.290 nan 0.000 0.405 198 G N -1.380 107.412 108.800 -0.013 0.000 2.446 198 G HA2 -0.320 3.677 3.960 0.062 0.000 0.217 198 G HA3 -0.320 3.677 3.960 0.062 0.000 0.217 198 G C 1.476 176.380 174.900 0.007 0.000 1.168 198 G CA 1.113 46.211 45.100 -0.003 0.000 0.771 198 G HN 0.672 nan 8.290 nan 0.000 0.551 199 Y N 1.491 121.746 120.300 -0.076 0.000 2.193 199 Y HA -0.160 4.428 4.550 0.063 0.000 0.285 199 Y C 2.665 178.532 175.900 -0.056 0.000 1.166 199 Y CA 2.322 60.382 58.100 -0.067 0.000 1.181 199 Y CB -0.073 38.337 38.460 -0.083 0.000 0.976 199 Y HN 0.369 nan 8.280 nan 0.000 0.520 200 E N -0.135 120.022 120.200 -0.072 0.000 2.152 200 E HA -0.142 4.245 4.350 0.062 0.000 0.192 200 E C 2.368 178.872 176.600 -0.159 0.000 0.983 200 E CA 0.687 57.004 56.400 -0.139 0.000 0.818 200 E CB -0.244 29.447 29.700 -0.016 0.000 0.758 200 E HN 0.607 nan 8.360 nan 0.000 0.467 201 A N 1.282 124.034 122.820 -0.113 0.000 1.858 201 A HA -0.164 4.193 4.320 0.062 0.000 0.216 201 A C 2.522 180.031 177.584 -0.125 0.000 1.190 201 A CA 1.680 53.660 52.037 -0.095 0.000 0.617 201 A CB -1.025 17.937 19.000 -0.063 0.000 0.827 201 A HN 0.257 nan 8.150 nan 0.000 0.443 202 V N -1.553 118.269 119.914 -0.154 0.000 2.594 202 V HA -0.232 3.926 4.120 0.062 0.000 0.253 202 V C 2.184 178.155 176.094 -0.205 0.000 1.069 202 V CA 2.803 65.011 62.300 -0.155 0.000 1.082 202 V CB -0.823 30.918 31.823 -0.137 0.000 0.680 202 V HN 0.509 nan 8.190 nan 0.000 0.469 203 Q N 1.275 120.888 119.800 -0.312 0.000 2.297 203 Q HA -0.022 4.355 4.340 0.062 0.000 0.204 203 Q C 2.135 178.025 176.000 -0.182 0.000 0.962 203 Q CA 1.822 57.432 55.803 -0.321 0.000 0.879 203 Q CB -0.323 28.107 28.738 -0.513 0.000 0.947 203 Q HN 0.880 nan 8.270 nan 0.000 0.462 204 S N -1.156 114.459 115.700 -0.142 0.000 2.492 204 S HA 0.130 4.637 4.470 0.062 0.000 0.218 204 S C 1.657 176.208 174.600 -0.081 0.000 1.016 204 S CA -0.029 58.117 58.200 -0.091 0.000 0.916 204 S CB 0.115 63.276 63.200 -0.066 0.000 0.791 204 S HN 0.264 nan 8.310 nan 0.000 0.513 205 L N 0.843 122.011 121.223 -0.092 0.000 2.095 205 L HA 0.086 4.463 4.340 0.062 0.000 0.204 205 L C 0.141 176.958 176.870 -0.088 0.000 1.080 205 L CA 0.383 55.174 54.840 -0.080 0.000 0.759 205 L CB -0.443 41.573 42.059 -0.073 0.000 0.914 205 L HN 0.243 nan 8.230 nan 0.000 0.439 206 L N 0.693 121.857 121.223 -0.098 0.000 2.485 206 L HA -0.045 4.332 4.340 0.062 0.000 0.275 206 L C 0.173 176.986 176.870 -0.095 0.000 1.207 206 L CA 0.456 55.239 54.840 -0.094 0.000 0.855 206 L CB -0.306 41.694 42.059 -0.099 0.000 1.114 206 L HN 0.037 nan 8.230 nan 0.000 0.485 207 D N 3.336 123.679 120.400 -0.095 0.000 2.551 207 D HA 0.057 4.734 4.640 0.062 0.000 0.223 207 D C 0.654 176.908 176.300 -0.075 0.000 1.144 207 D CA 0.009 53.953 54.000 -0.094 0.000 1.025 207 D CB -0.021 40.705 40.800 -0.123 0.000 1.085 207 D HN 0.309 nan 8.370 nan 0.000 0.506 208 R N 0.831 121.288 120.500 -0.072 0.000 2.490 208 R HA 0.408 4.785 4.340 0.062 0.000 0.280 208 R C 0.056 176.328 176.300 -0.047 0.000 1.077 208 R CA -0.559 55.504 56.100 -0.061 0.000 1.065 208 R CB 0.792 31.048 30.300 -0.073 0.000 1.003 208 R HN 0.211 nan 8.270 nan 0.000 0.470 209 A N 4.313 127.110 122.820 -0.039 0.000 2.429 209 A HA 0.160 4.517 4.320 0.062 0.000 0.242 209 A C 0.284 177.846 177.584 -0.037 0.000 1.088 209 A CA -0.336 51.680 52.037 -0.036 0.000 0.784 209 A CB 0.181 19.163 19.000 -0.030 0.000 1.038 209 A HN 0.757 nan 8.150 nan 0.000 0.501 210 L N 0.807 122.000 121.223 -0.050 0.000 2.473 210 L HA 0.198 4.576 4.340 0.062 0.000 0.268 210 L C -1.840 175.012 176.870 -0.031 0.000 1.215 210 L CA -1.470 53.335 54.840 -0.058 0.000 0.823 210 L CB -0.065 41.924 42.059 -0.116 0.000 1.099 210 L HN 0.461 nan 8.230 nan 0.000 0.483 211 P HA -0.020 nan 4.420 nan 0.000 0.268 211 P C 0.135 177.443 177.300 0.014 0.000 1.205 211 P CA -0.109 62.996 63.100 0.007 0.000 0.771 211 P CB 0.451 32.164 31.700 0.021 0.000 0.858 212 D N 1.873 122.283 120.400 0.018 0.000 2.191 212 D HA -0.247 4.430 4.640 0.062 0.000 0.195 212 D C 1.557 177.879 176.300 0.037 0.000 1.003 212 D CA 1.606 55.619 54.000 0.022 0.000 0.867 212 D CB 0.122 40.935 40.800 0.022 0.000 0.926 212 D HN 0.569 nan 8.370 nan 0.000 0.450 213 E N 1.501 121.729 120.200 0.046 0.000 2.033 213 E HA -0.213 4.174 4.350 0.062 0.000 0.199 213 E C 1.827 178.490 176.600 0.106 0.000 1.011 213 E CA 1.645 58.084 56.400 0.067 0.000 0.815 213 E CB -0.276 29.463 29.700 0.064 0.000 0.755 213 E HN 0.312 nan 8.360 nan 0.000 0.451 214 E N -0.171 120.101 120.200 0.120 0.000 2.110 214 E HA -0.187 4.200 4.350 0.062 0.000 0.193 214 E C 2.343 179.002 176.600 0.099 0.000 0.988 214 E CA 0.835 57.352 56.400 0.194 0.000 0.804 214 E CB -0.178 29.557 29.700 0.058 0.000 0.745 214 E HN 0.203 nan 8.360 nan 0.000 0.458 215 R N 0.742 121.258 120.500 0.027 0.000 2.092 215 R HA -0.187 4.190 4.340 0.062 0.000 0.231 215 R C 2.354 178.682 176.300 0.047 0.000 1.119 215 R CA 1.449 57.552 56.100 0.005 0.000 0.970 215 R CB 0.039 30.336 30.300 -0.005 0.000 0.864 215 R HN 0.018 nan 8.270 nan 0.000 0.440 216 Q N 0.850 120.690 119.800 0.066 0.000 2.079 216 Q HA -0.144 4.233 4.340 0.062 0.000 0.200 216 Q C 1.514 177.572 176.000 0.097 0.000 0.974 216 Q CA 1.849 57.694 55.803 0.069 0.000 0.840 216 Q CB 0.057 28.830 28.738 0.059 0.000 0.898 216 Q HN 0.357 nan 8.270 nan 0.000 0.430 217 E N -0.093 120.192 120.200 0.141 0.000 2.070 217 E HA -0.231 4.156 4.350 0.062 0.000 0.197 217 E C 2.025 178.740 176.600 0.193 0.000 1.004 217 E CA 1.591 58.093 56.400 0.170 0.000 0.805 217 E CB -0.334 29.510 29.700 0.239 0.000 0.744 217 E HN 0.435 nan 8.360 nan 0.000 0.451 218 I N 0.890 121.597 120.570 0.228 0.000 2.127 218 I HA -0.317 3.890 4.170 0.062 0.000 0.241 218 I C 2.439 178.617 176.117 0.102 0.000 1.075 218 I CA 1.234 62.631 61.300 0.162 0.000 1.334 218 I CB -0.297 37.743 38.000 0.067 0.000 1.040 218 I HN 0.099 nan 8.210 nan 0.000 0.405 219 I N 0.484 121.102 120.570 0.080 0.000 2.208 219 I HA -0.324 3.884 4.170 0.062 0.000 0.245 219 I C 2.127 178.292 176.117 0.080 0.000 1.097 219 I CA 1.440 62.780 61.300 0.067 0.000 1.363 219 I CB -0.508 37.525 38.000 0.054 0.000 1.051 219 I HN 0.259 nan 8.210 nan 0.000 0.413 220 D N 0.937 121.388 120.400 0.086 0.000 2.084 220 D HA -0.150 4.527 4.640 0.062 0.000 0.194 220 D C 2.269 178.639 176.300 0.117 0.000 0.990 220 D CA 1.403 55.456 54.000 0.087 0.000 0.826 220 D CB -0.334 40.511 40.800 0.074 0.000 0.971 220 D HN 0.304 nan 8.370 nan 0.000 0.453 221 I N 0.543 121.195 120.570 0.136 0.000 2.185 221 I HA -0.275 3.932 4.170 0.062 0.000 0.246 221 I C 2.374 178.631 176.117 0.233 0.000 1.088 221 I CA 0.820 62.233 61.300 0.189 0.000 1.347 221 I CB -0.089 38.008 38.000 0.161 0.000 1.041 221 I HN -0.083 nan 8.210 nan 0.000 0.415 222 V N 0.332 120.335 119.914 0.148 0.000 2.273 222 V HA -0.217 3.940 4.120 0.062 0.000 0.242 222 V C 2.658 178.853 176.094 0.168 0.000 1.035 222 V CA 2.287 64.661 62.300 0.123 0.000 1.013 222 V CB -0.965 30.892 31.823 0.057 0.000 0.652 222 V HN 0.610 nan 8.190 nan 0.000 0.452 223 T N -0.718 113.913 114.554 0.128 0.000 2.867 223 T HA -0.189 4.198 4.350 0.062 0.000 0.268 223 T C 2.025 176.797 174.700 0.120 0.000 1.057 223 T CA 1.766 63.933 62.100 0.111 0.000 1.136 223 T CB -0.617 68.298 68.868 0.079 0.000 0.874 223 T HN 0.579 nan 8.240 nan 0.000 0.466 224 S N -0.280 115.498 115.700 0.130 0.000 2.399 224 S HA -0.090 4.417 4.470 0.062 0.000 0.231 224 S C 0.918 175.576 174.600 0.097 0.000 1.022 224 S CA -0.189 58.067 58.200 0.092 0.000 0.983 224 S CB -1.135 62.114 63.200 0.081 0.000 0.803 224 S HN 0.660 nan 8.310 nan 0.000 0.480 225 W N 3.407 124.712 121.300 0.007 0.000 2.257 225 W HA 0.132 4.835 4.660 0.073 0.000 0.337 225 W C -1.818 174.702 176.519 0.002 0.000 1.321 225 W CA -1.478 55.869 57.345 0.003 0.000 1.267 225 W CB 0.310 29.770 29.460 0.001 0.000 1.187 225 W HN 0.217 nan 8.180 nan 0.000 0.565 226 P HA -0.226 nan 4.420 nan 0.000 0.212 226 P C 1.581 178.954 177.300 0.120 0.000 1.174 226 P CA 3.073 66.155 63.100 -0.031 0.000 0.934 226 P CB -0.311 31.312 31.700 -0.128 0.000 0.791 227 G N -0.253 108.691 108.800 0.240 0.000 2.440 227 G HA2 -0.151 3.846 3.960 0.062 0.000 0.218 227 G HA3 -0.151 3.846 3.960 0.062 0.000 0.218 227 G C 0.604 175.581 174.900 0.129 0.000 1.154 227 G CA 0.862 46.063 45.100 0.168 0.000 0.767 227 G HN 0.475 nan 8.290 nan 0.000 0.552 228 V N -0.617 119.393 119.914 0.159 0.000 2.843 228 V HA 0.521 4.678 4.120 0.062 0.000 0.305 228 V C 0.852 177.001 176.094 0.091 0.000 1.065 228 V CA 0.879 63.243 62.300 0.107 0.000 1.116 228 V CB 1.579 33.465 31.823 0.105 0.000 0.968 228 V HN 0.133 nan 8.190 nan 0.000 0.487 229 S N 3.097 118.841 115.700 0.073 0.000 2.748 229 S HA 0.516 5.023 4.470 0.062 0.000 0.241 229 S C 0.743 175.383 174.600 0.068 0.000 1.064 229 S CA 0.359 58.597 58.200 0.063 0.000 0.892 229 S CB 0.445 63.676 63.200 0.052 0.000 0.810 229 S HN 1.368 nan 8.310 nan 0.000 0.555 230 G N 0.199 109.047 108.800 0.080 0.000 2.730 230 G HA2 0.749 4.746 3.960 0.062 0.000 0.289 230 G HA3 0.749 4.746 3.960 0.062 0.000 0.289 230 G C -1.786 173.182 174.900 0.114 0.000 1.341 230 G CA -0.391 44.766 45.100 0.095 0.000 0.932 230 G HN 0.532 nan 8.290 nan 0.000 0.481 231 A N -0.429 122.464 122.820 0.121 0.000 2.488 231 A HA 0.747 5.104 4.320 0.062 0.000 0.298 231 A C 0.031 177.693 177.584 0.130 0.000 1.044 231 A CA -0.245 51.850 52.037 0.098 0.000 0.693 231 A CB 1.151 20.181 19.000 0.051 0.000 1.272 231 A HN 1.127 nan 8.150 nan 0.000 0.402 232 H N 0.370 119.466 119.070 0.044 0.000 2.179 232 H HA 0.208 4.802 4.556 0.064 0.000 0.246 232 H C -0.676 174.606 175.328 -0.076 0.000 0.904 232 H CA 0.506 56.548 56.048 -0.010 0.000 1.113 232 H CB 0.209 29.966 29.762 -0.008 0.000 1.396 232 H HN 0.536 nan 8.280 nan 0.000 0.484 233 D N 2.069 122.269 120.400 -0.333 0.000 2.317 233 D HA 0.248 4.925 4.640 0.062 0.000 0.234 233 D C -0.744 175.464 176.300 -0.154 0.000 1.112 233 D CA -0.380 53.450 54.000 -0.283 0.000 0.840 233 D CB 1.112 41.536 40.800 -0.626 0.000 1.078 233 D HN 0.267 nan 8.370 nan 0.000 0.486 234 L N 4.801 125.981 121.223 -0.073 0.000 2.372 234 L HA 0.498 4.876 4.340 0.062 0.000 0.273 234 L C -1.177 175.675 176.870 -0.030 0.000 0.989 234 L CA -0.564 54.254 54.840 -0.036 0.000 0.841 234 L CB 0.988 43.035 42.059 -0.021 0.000 1.225 234 L HN 0.387 nan 8.230 nan 0.000 0.414 235 R N 2.214 122.703 120.500 -0.019 0.000 2.637 235 R HA 0.777 5.154 4.340 0.062 0.000 0.291 235 R C -0.559 175.734 176.300 -0.011 0.000 0.963 235 R CA -0.412 55.677 56.100 -0.018 0.000 0.901 235 R CB 2.269 32.558 30.300 -0.018 0.000 1.160 235 R HN 0.699 nan 8.270 nan 0.000 0.457 236 T N -0.409 114.133 114.554 -0.021 0.000 2.903 236 T HA 0.834 5.221 4.350 0.062 0.000 0.299 236 T C -0.922 173.769 174.700 -0.014 0.000 1.093 236 T CA -1.243 60.842 62.100 -0.026 0.000 1.002 236 T CB 2.035 70.862 68.868 -0.068 0.000 1.127 236 T HN 0.798 nan 8.240 nan 0.000 0.488 237 R N 0.504 121.013 120.500 0.015 0.000 2.825 237 R HA 0.503 4.880 4.340 0.062 0.000 0.274 237 R C -1.990 174.366 176.300 0.092 0.000 1.026 237 R CA -1.154 54.965 56.100 0.031 0.000 0.867 237 R CB 1.058 31.369 30.300 0.018 0.000 1.268 237 R HN 0.874 nan 8.270 nan 0.000 0.491 238 Q N 0.616 120.460 119.800 0.072 0.000 2.372 238 Q HA 0.552 4.929 4.340 0.062 0.000 0.273 238 Q C -1.298 174.784 176.000 0.136 0.000 1.078 238 Q CA -0.988 54.880 55.803 0.107 0.000 0.806 238 Q CB 2.480 31.216 28.738 -0.004 0.000 1.332 238 Q HN 0.689 nan 8.270 nan 0.000 0.435 239 S N 1.472 117.316 115.700 0.240 0.000 2.474 239 S HA 0.659 5.166 4.470 0.062 0.000 0.321 239 S C 0.851 175.515 174.600 0.105 0.000 1.080 239 S CA 0.409 58.713 58.200 0.174 0.000 1.106 239 S CB 0.793 64.138 63.200 0.243 0.000 0.984 239 S HN 1.329 nan 8.310 nan 0.000 0.464 240 G N 5.957 114.786 108.800 0.047 0.000 2.665 240 G HA2 -0.304 3.693 3.960 0.062 0.000 0.326 240 G HA3 -0.304 3.693 3.960 0.062 0.000 0.326 240 G C -1.561 173.337 174.900 -0.002 0.000 1.231 240 G CA 0.579 45.689 45.100 0.017 0.000 0.992 240 G HN 0.658 nan 8.290 nan 0.000 0.549 241 P HA 0.138 nan 4.420 nan 0.000 0.215 241 P C 1.262 178.523 177.300 -0.065 0.000 1.160 241 P CA 2.298 65.376 63.100 -0.036 0.000 0.869 241 P CB -0.518 31.160 31.700 -0.038 0.000 0.782 242 T N -0.204 114.293 114.554 -0.096 0.000 2.870 242 T HA 0.329 4.716 4.350 0.062 0.000 0.300 242 T C 0.178 174.660 174.700 -0.364 0.000 0.989 242 T CA -0.594 61.366 62.100 -0.235 0.000 1.139 242 T CB 0.372 69.058 68.868 -0.303 0.000 0.920 242 T HN 0.021 nan 8.240 nan 0.000 0.537 243 R N 1.883 122.143 120.500 -0.400 0.000 2.532 243 R HA 0.590 4.967 4.340 0.062 0.000 0.295 243 R C -1.019 174.979 176.300 -0.504 0.000 0.968 243 R CA -0.721 55.175 56.100 -0.340 0.000 0.916 243 R CB 1.096 31.251 30.300 -0.242 0.000 1.124 243 R HN 0.543 nan 8.270 nan 0.000 0.463 244 F N 2.437 122.358 119.950 -0.049 0.000 2.436 244 F HA 0.502 5.063 4.527 0.056 0.000 0.340 244 F C 0.116 175.887 175.800 -0.049 0.000 1.113 244 F CA -0.725 57.267 58.000 -0.014 0.000 1.022 244 F CB 1.313 40.330 39.000 0.029 0.000 1.128 244 F HN 0.214 nan 8.300 nan 0.000 0.466 245 I N 3.671 124.307 120.570 0.109 0.000 2.499 245 I HA 0.340 4.548 4.170 0.062 0.000 0.288 245 I C -1.050 175.105 176.117 0.063 0.000 1.048 245 I CA -0.581 60.737 61.300 0.029 0.000 1.062 245 I CB 2.004 39.971 38.000 -0.055 0.000 1.238 245 I HN 0.590 nan 8.210 nan 0.000 0.426 246 Q N 6.956 126.788 119.800 0.054 0.000 2.451 246 Q HA 0.855 5.232 4.340 0.062 0.000 0.281 246 Q C -1.371 174.663 176.000 0.057 0.000 1.099 246 Q CA -0.940 54.904 55.803 0.068 0.000 0.806 246 Q CB 3.535 32.328 28.738 0.093 0.000 1.419 246 Q HN 0.686 nan 8.270 nan 0.000 0.427 247 I N -0.222 120.401 120.570 0.088 0.000 2.908 247 I HA 0.334 4.541 4.170 0.062 0.000 0.300 247 I C -1.618 174.604 176.117 0.175 0.000 1.385 247 I CA -0.732 60.614 61.300 0.078 0.000 1.004 247 I CB 2.803 40.811 38.000 0.014 0.000 1.309 247 I HN 0.809 nan 8.210 nan 0.000 0.449 248 H N 5.921 124.870 119.070 -0.203 0.000 2.488 248 H HA 0.433 5.067 4.556 0.130 0.000 0.322 248 H C -1.152 174.031 175.328 -0.242 0.000 1.078 248 H CA -0.939 54.936 56.048 -0.289 0.000 1.260 248 H CB 1.757 31.072 29.762 -0.745 0.000 1.425 248 H HN 0.172 nan 8.280 nan 0.000 0.471 249 L N 3.142 124.329 121.223 -0.060 0.000 2.322 249 L HA 0.158 4.535 4.340 0.062 0.000 0.279 249 L C 0.213 177.086 176.870 0.005 0.000 1.036 249 L CA -0.365 54.461 54.840 -0.023 0.000 0.807 249 L CB 1.340 43.372 42.059 -0.046 0.000 1.226 249 L HN 0.643 nan 8.230 nan 0.000 0.433 250 E N 4.139 124.379 120.200 0.068 0.000 2.079 250 E HA 0.340 4.727 4.350 0.062 0.000 0.252 250 E C -0.514 176.114 176.600 0.047 0.000 0.992 250 E CA -0.153 56.295 56.400 0.081 0.000 0.829 250 E CB 0.792 30.571 29.700 0.132 0.000 1.158 250 E HN 0.485 nan 8.360 nan 0.000 0.435 251 M N 1.255 120.867 119.600 0.020 0.000 2.245 251 M HA 0.108 4.625 4.480 0.062 0.000 0.292 251 M C 0.525 176.838 176.300 0.021 0.000 1.176 251 M CA -0.182 55.131 55.300 0.022 0.000 1.035 251 M CB 0.736 33.343 32.600 0.010 0.000 1.440 251 M HN 0.335 nan 8.290 nan 0.000 0.494 252 E N 0.694 120.908 120.200 0.023 0.000 2.366 252 E HA -0.075 4.312 4.350 0.062 0.000 0.266 252 E C -0.132 176.477 176.600 0.015 0.000 1.015 252 E CA -0.103 56.309 56.400 0.020 0.000 0.906 252 E CB 0.680 30.393 29.700 0.021 0.000 0.979 252 E HN 0.627 nan 8.360 nan 0.000 0.443 253 D N 2.374 122.783 120.400 0.014 0.000 2.191 253 D HA -0.252 4.425 4.640 0.062 0.000 0.190 253 D C 1.550 177.856 176.300 0.010 0.000 1.007 253 D CA 2.504 56.510 54.000 0.011 0.000 0.865 253 D CB 0.146 40.953 40.800 0.012 0.000 0.929 253 D HN 0.480 nan 8.370 nan 0.000 0.447 254 S N -0.864 114.842 115.700 0.011 0.000 2.603 254 S HA 0.078 4.585 4.470 0.062 0.000 0.220 254 S C 0.941 175.548 174.600 0.011 0.000 0.967 254 S CA -0.295 57.911 58.200 0.010 0.000 0.920 254 S CB -0.240 62.966 63.200 0.010 0.000 0.773 254 S HN 0.187 nan 8.310 nan 0.000 0.529 255 L N 2.571 123.801 121.223 0.012 0.000 2.525 255 L HA 0.199 4.576 4.340 0.062 0.000 0.278 255 L C -2.043 174.835 176.870 0.013 0.000 1.218 255 L CA -1.345 53.504 54.840 0.015 0.000 0.878 255 L CB -0.234 41.835 42.059 0.018 0.000 1.127 255 L HN 0.097 nan 8.230 nan 0.000 0.492 256 P HA -0.035 nan 4.420 nan 0.000 0.268 256 P C 0.767 178.078 177.300 0.019 0.000 1.208 256 P CA -0.185 62.924 63.100 0.015 0.000 0.777 256 P CB 0.724 32.434 31.700 0.016 0.000 0.875 257 L N 2.606 123.838 121.223 0.016 0.000 2.027 257 L HA -0.144 4.234 4.340 0.062 0.000 0.206 257 L C 2.101 178.998 176.870 0.045 0.000 1.074 257 L CA 1.553 56.404 54.840 0.019 0.000 0.745 257 L CB -0.502 41.556 42.059 -0.001 0.000 0.898 257 L HN 0.140 nan 8.230 nan 0.000 0.433 258 V N 0.055 119.993 119.914 0.040 0.000 2.332 258 V HA -0.364 3.794 4.120 0.062 0.000 0.248 258 V C 2.408 178.548 176.094 0.077 0.000 1.055 258 V CA 2.124 64.462 62.300 0.063 0.000 1.038 258 V CB -0.201 31.646 31.823 0.041 0.000 0.651 258 V HN 0.611 nan 8.190 nan 0.000 0.450 259 Q N -0.389 119.442 119.800 0.051 0.000 1.990 259 Q HA -0.135 4.242 4.340 0.062 0.000 0.200 259 Q C 2.439 178.466 176.000 0.045 0.000 0.980 259 Q CA 1.781 57.610 55.803 0.044 0.000 0.832 259 Q CB -0.519 28.239 28.738 0.033 0.000 0.897 259 Q HN 0.717 nan 8.270 nan 0.000 0.427 260 A N 1.121 123.968 122.820 0.044 0.000 1.927 260 A HA -0.297 4.060 4.320 0.062 0.000 0.220 260 A C 1.930 179.543 177.584 0.048 0.000 1.185 260 A CA 1.970 54.029 52.037 0.036 0.000 0.639 260 A CB -1.161 17.853 19.000 0.024 0.000 0.820 260 A HN 0.538 nan 8.150 nan 0.000 0.451 261 H N -1.824 117.232 119.070 -0.023 0.000 2.421 261 H HA -0.117 4.473 4.556 0.057 0.000 0.298 261 H C 2.078 177.389 175.328 -0.029 0.000 1.087 261 H CA 1.658 57.688 56.048 -0.031 0.000 1.330 261 H CB -0.068 29.679 29.762 -0.025 0.000 1.388 261 H HN 0.349 nan 8.280 nan 0.000 0.526 262 M N 0.777 120.337 119.600 -0.067 0.000 2.066 262 M HA -0.160 4.357 4.480 0.062 0.000 0.259 262 M C 2.733 178.968 176.300 -0.109 0.000 1.074 262 M CA 1.470 56.709 55.300 -0.101 0.000 1.114 262 M CB -1.257 31.339 32.600 -0.007 0.000 1.306 262 M HN 0.314 nan 8.290 nan 0.000 0.411 263 V N 0.812 120.704 119.914 -0.036 0.000 2.278 263 V HA -0.296 3.861 4.120 0.062 0.000 0.251 263 V C 2.274 178.262 176.094 -0.177 0.000 1.062 263 V CA 2.730 65.015 62.300 -0.025 0.000 1.038 263 V CB -1.173 30.682 31.823 0.054 0.000 0.646 263 V HN 0.517 nan 8.190 nan 0.000 0.447 264 A N -0.709 122.008 122.820 -0.172 0.000 1.933 264 A HA -0.253 4.104 4.320 0.062 0.000 0.218 264 A C 2.187 179.592 177.584 -0.298 0.000 1.175 264 A CA 1.907 53.818 52.037 -0.211 0.000 0.628 264 A CB -0.878 18.050 19.000 -0.120 0.000 0.814 264 A HN 0.719 nan 8.150 nan 0.000 0.444 265 D N -0.515 119.652 120.400 -0.387 0.000 2.144 265 D HA -0.143 4.534 4.640 0.062 0.000 0.200 265 D C 2.125 178.247 176.300 -0.296 0.000 0.978 265 D CA 1.403 55.174 54.000 -0.380 0.000 0.833 265 D CB -0.093 40.425 40.800 -0.470 0.000 0.961 265 D HN 0.656 nan 8.370 nan 0.000 0.470 266 Q N 0.022 119.638 119.800 -0.308 0.000 2.046 266 Q HA -0.094 4.283 4.340 0.062 0.000 0.200 266 Q C 2.518 178.057 176.000 -0.769 0.000 0.975 266 Q CA 1.040 56.623 55.803 -0.367 0.000 0.836 266 Q CB -0.062 28.579 28.738 -0.162 0.000 0.896 266 Q HN 0.150 nan 8.270 nan 0.000 0.428 267 V N 1.712 121.051 119.914 -0.957 0.000 2.332 267 V HA -0.323 3.834 4.120 0.062 0.000 0.248 267 V C 2.330 178.136 176.094 -0.481 0.000 1.055 267 V CA 2.278 64.017 62.300 -0.936 0.000 1.038 267 V CB -0.764 30.682 31.823 -0.627 0.000 0.651 267 V HN 0.477 nan 8.190 nan 0.000 0.450 268 E N 0.236 120.236 120.200 -0.333 0.000 2.058 268 E HA -0.348 4.039 4.350 0.062 0.000 0.194 268 E C 2.223 178.724 176.600 -0.165 0.000 0.997 268 E CA 1.887 58.172 56.400 -0.191 0.000 0.801 268 E CB -0.290 29.325 29.700 -0.142 0.000 0.746 268 E HN 0.544 nan 8.360 nan 0.000 0.450 269 Q N 0.510 120.194 119.800 -0.194 0.000 2.170 269 Q HA -0.090 4.287 4.340 0.062 0.000 0.203 269 Q C 1.835 177.781 176.000 -0.091 0.000 0.976 269 Q CA 1.864 57.596 55.803 -0.120 0.000 0.858 269 Q CB -0.486 28.191 28.738 -0.102 0.000 0.907 269 Q HN 0.428 nan 8.270 nan 0.000 0.433 270 A N 0.148 122.867 122.820 -0.168 0.000 1.835 270 A HA -0.172 4.185 4.320 0.062 0.000 0.215 270 A C 2.052 179.627 177.584 -0.015 0.000 1.199 270 A CA 1.654 53.651 52.037 -0.066 0.000 0.615 270 A CB -0.890 18.027 19.000 -0.138 0.000 0.838 270 A HN 0.422 nan 8.150 nan 0.000 0.444 271 I N -0.788 119.769 120.570 -0.022 0.000 2.315 271 I HA -0.262 3.946 4.170 0.062 0.000 0.251 271 I C 2.227 178.420 176.117 0.128 0.000 1.125 271 I CA 0.985 62.346 61.300 0.102 0.000 1.392 271 I CB -0.257 37.793 38.000 0.082 0.000 1.065 271 I HN 0.260 nan 8.210 nan 0.000 0.424 272 L N -0.120 121.125 121.223 0.037 0.000 2.240 272 L HA -0.059 4.318 4.340 0.062 0.000 0.211 272 L C 2.534 179.414 176.870 0.018 0.000 1.106 272 L CA 1.430 56.288 54.840 0.030 0.000 0.793 272 L CB -0.477 41.577 42.059 -0.009 0.000 0.927 272 L HN 0.115 nan 8.230 nan 0.000 0.446 273 R N -1.038 119.461 120.500 -0.001 0.000 2.073 273 R HA 0.000 4.378 4.340 0.062 0.000 0.229 273 R C 2.218 178.476 176.300 -0.070 0.000 1.120 273 R CA 0.615 56.702 56.100 -0.022 0.000 0.967 273 R CB -0.409 29.885 30.300 -0.009 0.000 0.862 273 R HN 0.268 nan 8.270 nan 0.000 0.436 274 R N 0.346 120.775 120.500 -0.118 0.000 2.075 274 R HA 0.004 4.381 4.340 0.062 0.000 0.232 274 R C 0.333 176.299 176.300 -0.556 0.000 1.126 274 R CA 0.952 56.837 56.100 -0.359 0.000 0.963 274 R CB -0.055 29.956 30.300 -0.482 0.000 0.858 274 R HN 0.100 nan 8.270 nan 0.000 0.435 275 F N 2.350 122.283 119.950 -0.030 0.000 2.363 275 F HA 0.343 4.907 4.527 0.063 0.000 0.366 275 F C -1.917 173.850 175.800 -0.054 0.000 1.083 275 F CA -2.753 55.222 58.000 -0.042 0.000 1.176 275 F CB 1.017 39.987 39.000 -0.049 0.000 1.432 275 F HN -0.106 nan 8.300 nan 0.000 0.482 276 P HA 0.161 nan 4.420 nan 0.000 0.269 276 P C 0.942 178.248 177.300 0.010 0.000 1.215 276 P CA 0.824 63.935 63.100 0.018 0.000 0.780 276 P CB 1.330 33.025 31.700 -0.008 0.000 0.898 277 G N 0.511 109.299 108.800 -0.020 0.000 2.320 277 G HA2 -0.265 3.732 3.960 0.062 0.000 0.242 277 G HA3 -0.265 3.732 3.960 0.062 0.000 0.242 277 G C 0.671 175.509 174.900 -0.103 0.000 1.033 277 G CA 0.379 45.447 45.100 -0.054 0.000 0.620 277 G HN 0.686 nan 8.290 nan 0.000 0.517 278 S N 0.501 116.151 115.700 -0.083 0.000 2.572 278 S HA 0.419 4.926 4.470 0.062 0.000 0.267 278 S C -0.090 174.407 174.600 -0.170 0.000 1.361 278 S CA 0.909 59.017 58.200 -0.154 0.000 1.009 278 S CB 1.114 64.274 63.200 -0.066 0.000 0.888 278 S HN 0.616 nan 8.310 nan 0.000 0.553 279 D N 0.621 120.877 120.400 -0.240 0.000 2.473 279 D HA 0.451 5.128 4.640 0.062 0.000 0.253 279 D C -0.683 175.603 176.300 -0.022 0.000 1.233 279 D CA -0.594 53.328 54.000 -0.131 0.000 0.908 279 D CB 0.970 41.668 40.800 -0.170 0.000 1.170 279 D HN 0.296 nan 8.370 nan 0.000 0.558 280 V N 2.110 122.023 119.914 -0.001 0.000 2.881 280 V HA 0.764 4.921 4.120 0.062 0.000 0.316 280 V C -0.587 175.531 176.094 0.040 0.000 1.070 280 V CA -0.795 61.519 62.300 0.022 0.000 0.976 280 V CB 1.754 33.571 31.823 -0.009 0.000 1.038 280 V HN 0.622 nan 8.190 nan 0.000 0.446 281 I N 3.662 124.264 120.570 0.052 0.000 2.548 281 I HA 0.533 4.740 4.170 0.062 0.000 0.287 281 I C -1.511 174.634 176.117 0.047 0.000 1.103 281 I CA -0.665 60.667 61.300 0.053 0.000 1.049 281 I CB 1.639 39.683 38.000 0.073 0.000 1.232 281 I HN 0.650 nan 8.210 nan 0.000 0.429 282 I N 7.021 127.609 120.570 0.031 0.000 2.330 282 I HA 0.250 4.458 4.170 0.062 0.000 0.289 282 I C -0.378 175.758 176.117 0.031 0.000 1.001 282 I CA -0.533 60.778 61.300 0.017 0.000 1.193 282 I CB 0.973 38.956 38.000 -0.029 0.000 1.345 282 I HN 0.632 nan 8.210 nan 0.000 0.461 283 H N 7.524 126.525 119.070 -0.115 0.000 2.690 283 H HA 0.228 4.742 4.556 -0.069 0.000 0.314 283 H C -0.273 174.936 175.328 -0.199 0.000 1.069 283 H CA -0.225 55.684 56.048 -0.231 0.000 1.436 283 H CB 0.833 30.264 29.762 -0.553 0.000 1.462 283 H HN 0.523 nan 8.280 nan 0.000 0.511 284 Q N 4.150 123.633 119.800 -0.528 0.000 2.290 284 Q HA 0.326 4.704 4.340 0.062 0.000 0.259 284 Q C -1.044 174.607 176.000 -0.582 0.000 0.941 284 Q CA -0.948 54.598 55.803 -0.427 0.000 0.912 284 Q CB 1.883 30.517 28.738 -0.174 0.000 1.244 284 Q HN 0.569 nan 8.270 nan 0.000 0.441 285 D N 3.833 124.018 120.400 -0.358 0.000 2.228 285 D HA 0.404 5.081 4.640 0.062 0.000 0.247 285 D C -1.974 174.305 176.300 -0.035 0.000 0.995 285 D CA -1.665 52.248 54.000 -0.145 0.000 0.903 285 D CB 2.153 43.014 40.800 0.102 0.000 1.205 285 D HN 0.285 nan 8.370 nan 0.000 0.459 286 P HA 0.166 nan 4.420 nan 0.000 0.236 286 P C -0.239 177.077 177.300 0.027 0.000 1.160 286 P CA 0.249 63.355 63.100 0.010 0.000 0.688 286 P CB 0.342 32.047 31.700 0.009 0.000 1.193 287 C N -1.290 118.023 119.300 0.023 0.000 2.654 287 C HA 0.796 5.293 4.460 0.062 0.000 0.315 287 C C -0.244 174.755 174.990 0.014 0.000 1.054 287 C CA -0.686 58.345 59.018 0.021 0.000 1.419 287 C CB -0.442 27.308 27.740 0.018 0.000 1.889 287 C HN 0.405 nan 8.230 nan 0.000 0.447 288 S N 0.648 116.355 115.700 0.012 0.000 2.606 288 S HA 0.600 5.107 4.470 0.062 0.000 0.156 288 S C -0.720 173.870 174.600 -0.016 0.000 1.308 288 S CA -0.226 57.979 58.200 0.007 0.000 1.228 288 S CB -0.104 63.111 63.200 0.025 0.000 1.568 288 S HN 1.929 nan 8.310 nan 0.000 0.397 289 V N -1.861 118.027 119.914 -0.043 0.000 3.000 289 V HA 0.835 4.993 4.120 0.062 0.000 0.300 289 V C -0.068 175.986 176.094 -0.067 0.000 1.251 289 V CA -0.868 61.371 62.300 -0.101 0.000 0.972 289 V CB 0.924 32.626 31.823 -0.202 0.000 1.065 289 V HN 0.319 nan 8.190 nan 0.000 0.431 290 V N 0.000 119.875 119.914 -0.065 0.000 2.409 290 V HA 0.000 4.157 4.120 0.062 0.000 0.244 290 V CA 0.000 62.277 62.300 -0.038 0.000 1.235 290 V CB 0.000 31.806 31.823 -0.028 0.000 1.184 290 V HN 0.000 nan 8.190 nan 0.000 0.556