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 1eq2_1_E DATA FIRST_RESID 1 DATA SEQUENCE MIIVTGGAGF IGSNIVKALN DKGITDILVV DNLKDGTKFV NLVDLNIADY DATA SEQUENCE MDKEDFLIQI MAGEEFGDVE AIFHEGAXSS TTEWDGKYMM DNNYQYSKEL DATA SEQUENCE LHYCLEREIP FLYASSAATY GGRTSDFIES REYEKPLNVY GYSKFLFDEY DATA SEQUENCE VRQILPEANS QIVGFRYFNV YGPREGHKGS MASVAFHLNT QLNNGESPKL DATA SEQUENCE FEGSENFKRD FVYVGDVADV NLWFLENGVS GIFNLGTGRA ESFQAVADAT DATA SEQUENCE LAYHKKGQIE YIPFXXXXXX XYQAFTQADL TNLRAAGYDK PFKTVAEGVT DATA SEQUENCE EYMAWLN 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 0.000 176.359 176.300 0.099 0.000 1.140 1 M CA 0.000 55.355 55.300 0.092 0.000 0.988 1 M CB 0.000 32.664 32.600 0.107 0.000 1.302 2 I N 5.024 125.654 120.570 0.100 0.000 2.404 2 I HA 0.492 4.664 4.170 0.004 0.000 0.293 2 I C -0.658 175.517 176.117 0.097 0.000 0.992 2 I CA -0.852 60.523 61.300 0.126 0.000 1.149 2 I CB 1.946 40.061 38.000 0.192 0.000 1.315 2 I HN 0.617 nan 8.210 nan 0.000 0.446 3 I N 6.471 127.090 120.570 0.083 0.000 2.336 3 I HA 0.325 4.498 4.170 0.004 0.000 0.292 3 I C -0.600 175.548 176.117 0.053 0.000 0.991 3 I CA -0.760 60.534 61.300 -0.010 0.000 1.227 3 I CB 1.752 39.692 38.000 -0.100 0.000 1.366 3 I HN 0.176 nan 8.210 nan 0.000 0.466 4 V N 4.846 124.755 119.914 -0.009 0.000 2.326 4 V HA 0.225 4.347 4.120 0.004 0.000 0.281 4 V C 0.395 176.445 176.094 -0.073 0.000 1.015 4 V CA -0.647 61.674 62.300 0.034 0.000 0.823 4 V CB 1.406 33.230 31.823 0.003 0.000 1.009 4 V HN 0.857 nan 8.190 nan 0.000 0.436 5 T N 0.956 115.487 114.554 -0.039 0.000 2.910 5 T HA 0.545 4.898 4.350 0.004 0.000 0.293 5 T C 1.153 175.820 174.700 -0.054 0.000 1.015 5 T CA 0.508 62.560 62.100 -0.080 0.000 1.094 5 T CB 1.398 70.316 68.868 0.084 0.000 0.968 5 T HN 1.828 nan 8.240 nan 0.000 0.521 6 G N 1.520 110.270 108.800 -0.083 0.000 2.143 6 G HA2 -0.197 3.765 3.960 0.004 0.000 0.248 6 G HA3 -0.197 3.765 3.960 0.004 0.000 0.248 6 G C 1.051 175.915 174.900 -0.060 0.000 0.991 6 G CA 0.237 45.297 45.100 -0.068 0.000 0.689 6 G HN 1.447 nan 8.290 nan 0.000 0.522 7 G N -0.033 108.732 108.800 -0.058 0.000 2.470 7 G HA2 0.234 4.196 3.960 0.004 0.000 0.220 7 G HA3 0.234 4.196 3.960 0.004 0.000 0.220 7 G C 1.583 176.461 174.900 -0.036 0.000 1.121 7 G CA 1.951 47.021 45.100 -0.050 0.000 0.766 7 G HN 1.629 nan 8.290 nan 0.000 0.553 8 A N -0.105 122.703 122.820 -0.021 0.000 2.308 8 A HA 0.602 4.925 4.320 0.004 0.000 0.217 8 A C 1.488 178.967 177.584 -0.175 0.000 1.216 8 A CA 0.735 52.735 52.037 -0.061 0.000 0.864 8 A CB 0.012 19.005 19.000 -0.012 0.000 0.902 8 A HN 0.491 nan 8.150 nan 0.000 0.499 9 G N -1.905 106.822 108.800 -0.122 0.000 2.543 9 G HA2 0.370 4.332 3.960 0.004 0.000 0.290 9 G HA3 0.370 4.332 3.960 0.004 0.000 0.290 9 G C 0.629 175.575 174.900 0.077 0.000 1.310 9 G CA -0.205 44.844 45.100 -0.085 0.000 1.025 9 G HN 0.079 nan 8.290 nan 0.000 0.502 10 F N 0.047 120.041 119.950 0.073 0.000 2.000 10 F HA -0.110 4.420 4.527 0.004 0.000 0.296 10 F C 2.521 178.205 175.800 -0.193 0.000 1.159 10 F CA 1.584 59.556 58.000 -0.047 0.000 1.183 10 F CB -0.645 38.291 39.000 -0.106 0.000 0.959 10 F HN 0.227 nan 8.300 nan 0.000 0.490 11 I N 0.184 120.468 120.570 -0.477 0.000 2.252 11 I HA -0.198 3.974 4.170 0.004 0.000 0.245 11 I C 2.724 178.605 176.117 -0.393 0.000 1.102 11 I CA 1.309 62.209 61.300 -0.667 0.000 1.385 11 I CB -1.366 36.229 38.000 -0.674 0.000 1.064 11 I HN 0.360 nan 8.210 nan 0.000 0.414 12 G N 0.871 109.535 108.800 -0.227 0.000 2.446 12 G HA2 -0.313 3.650 3.960 0.004 0.000 0.217 12 G HA3 -0.313 3.650 3.960 0.004 0.000 0.217 12 G C 1.799 176.590 174.900 -0.182 0.000 1.168 12 G CA 1.221 46.217 45.100 -0.174 0.000 0.771 12 G HN 0.514 nan 8.290 nan 0.000 0.551 13 S N 0.528 116.137 115.700 -0.151 0.000 2.423 13 S HA -0.069 4.403 4.470 0.004 0.000 0.231 13 S C 2.009 176.501 174.600 -0.181 0.000 1.014 13 S CA 1.216 59.337 58.200 -0.131 0.000 0.965 13 S CB -0.322 62.825 63.200 -0.087 0.000 0.785 13 S HN 0.365 nan 8.310 nan 0.000 0.495 14 N N 1.355 119.896 118.700 -0.265 0.000 2.354 14 N HA 0.172 4.914 4.740 0.004 0.000 0.179 14 N C 1.638 176.960 175.510 -0.314 0.000 1.021 14 N CA 1.053 53.908 53.050 -0.324 0.000 0.887 14 N CB -0.217 37.986 38.487 -0.473 0.000 0.974 14 N HN 0.477 nan 8.380 nan 0.000 0.437 15 I N 0.497 120.864 120.570 -0.338 0.000 2.286 15 I HA -0.180 3.993 4.170 0.004 0.000 0.245 15 I C 2.073 178.007 176.117 -0.306 0.000 1.104 15 I CA 0.589 61.652 61.300 -0.396 0.000 1.397 15 I CB -0.061 37.617 38.000 -0.536 0.000 1.072 15 I HN -0.128 nan 8.210 nan 0.000 0.417 16 V N 1.133 120.914 119.914 -0.222 0.000 2.343 16 V HA -0.298 3.824 4.120 0.004 0.000 0.247 16 V C 2.515 178.542 176.094 -0.111 0.000 1.051 16 V CA 1.935 64.153 62.300 -0.137 0.000 1.036 16 V CB -0.693 31.077 31.823 -0.089 0.000 0.654 16 V HN 0.363 nan 8.190 nan 0.000 0.451 17 K N 1.411 121.736 120.400 -0.125 0.000 2.057 17 K HA -0.098 4.225 4.320 0.004 0.000 0.207 17 K C 2.034 178.576 176.600 -0.097 0.000 1.049 17 K CA 1.924 58.153 56.287 -0.097 0.000 0.931 17 K CB -0.811 31.620 32.500 -0.115 0.000 0.714 17 K HN 0.373 nan 8.250 nan 0.000 0.440 18 A N 0.520 123.257 122.820 -0.139 0.000 1.969 18 A HA -0.047 4.276 4.320 0.004 0.000 0.218 18 A C 2.238 179.770 177.584 -0.086 0.000 1.169 18 A CA 1.412 53.377 52.037 -0.120 0.000 0.635 18 A CB -0.578 18.323 19.000 -0.164 0.000 0.810 18 A HN 0.326 nan 8.150 nan 0.000 0.445 19 L N -0.587 120.577 121.223 -0.099 0.000 2.056 19 L HA -0.204 4.138 4.340 0.004 0.000 0.207 19 L C 2.369 179.225 176.870 -0.023 0.000 1.078 19 L CA 1.590 56.399 54.840 -0.050 0.000 0.749 19 L CB -0.665 41.364 42.059 -0.049 0.000 0.901 19 L HN 0.504 nan 8.230 nan 0.000 0.433 20 N N -0.158 118.526 118.700 -0.028 0.000 2.104 20 N HA -0.212 4.531 4.740 0.004 0.000 0.190 20 N C 1.224 176.730 175.510 -0.006 0.000 1.024 20 N CA 1.333 54.377 53.050 -0.010 0.000 0.853 20 N CB -0.069 38.413 38.487 -0.009 0.000 1.008 20 N HN 0.301 nan 8.380 nan 0.000 0.424 21 D N 0.676 121.067 120.400 -0.015 0.000 2.263 21 D HA -0.087 4.556 4.640 0.004 0.000 0.208 21 D C 0.881 177.180 176.300 -0.002 0.000 0.971 21 D CA 1.149 55.145 54.000 -0.008 0.000 0.867 21 D CB 0.010 40.800 40.800 -0.016 0.000 0.929 21 D HN 0.230 nan 8.370 nan 0.000 0.492 22 K N -0.604 119.795 120.400 -0.001 0.000 2.437 22 K HA 0.237 4.559 4.320 0.004 0.000 0.205 22 K C 0.855 177.462 176.600 0.012 0.000 1.026 22 K CA 0.176 56.467 56.287 0.007 0.000 1.153 22 K CB 0.857 33.364 32.500 0.012 0.000 0.863 22 K HN 0.091 nan 8.250 nan 0.000 0.502 23 G N 1.435 110.242 108.800 0.011 0.000 2.179 23 G HA2 -0.219 3.743 3.960 0.004 0.000 0.260 23 G HA3 -0.219 3.743 3.960 0.004 0.000 0.260 23 G C 0.132 175.044 174.900 0.020 0.000 0.977 23 G CA -0.191 44.918 45.100 0.015 0.000 0.641 23 G HN 0.215 nan 8.290 nan 0.000 0.533 24 I N 2.475 123.057 120.570 0.021 0.000 2.337 24 I HA 0.358 4.531 4.170 0.004 0.000 0.291 24 I C 1.516 177.648 176.117 0.026 0.000 1.046 24 I CA 0.916 62.233 61.300 0.029 0.000 1.324 24 I CB 0.547 38.570 38.000 0.039 0.000 1.409 24 I HN 0.283 nan 8.210 nan 0.000 0.494 25 T N -0.426 114.146 114.554 0.031 0.000 3.004 25 T HA 0.082 4.435 4.350 0.004 0.000 0.266 25 T C 0.529 175.252 174.700 0.038 0.000 0.986 25 T CA -0.229 61.889 62.100 0.030 0.000 0.902 25 T CB 0.079 68.965 68.868 0.029 0.000 1.118 25 T HN 0.343 nan 8.240 nan 0.000 0.522 26 D N 1.839 122.266 120.400 0.044 0.000 2.508 26 D HA 0.331 4.973 4.640 0.004 0.000 0.224 26 D C -0.623 175.711 176.300 0.057 0.000 1.171 26 D CA -0.403 53.628 54.000 0.052 0.000 1.006 26 D CB -0.680 40.154 40.800 0.055 0.000 1.073 26 D HN 0.527 nan 8.370 nan 0.000 0.513 27 I N 2.672 123.272 120.570 0.049 0.000 2.498 27 I HA 0.253 4.425 4.170 0.004 0.000 0.290 27 I C -0.720 175.414 176.117 0.027 0.000 1.032 27 I CA -1.350 59.975 61.300 0.042 0.000 1.073 27 I CB 2.198 40.217 38.000 0.030 0.000 1.251 27 I HN 0.078 nan 8.210 nan 0.000 0.426 28 L N 7.931 129.153 121.223 -0.000 0.000 2.280 28 L HA 0.550 4.892 4.340 0.004 0.000 0.287 28 L C -0.850 175.945 176.870 -0.125 0.000 1.023 28 L CA -0.266 54.542 54.840 -0.053 0.000 0.819 28 L CB 1.428 43.438 42.059 -0.082 0.000 1.212 28 L HN 0.323 nan 8.230 nan 0.000 0.420 29 V N 6.198 126.044 119.914 -0.113 0.000 2.407 29 V HA 0.475 4.598 4.120 0.004 0.000 0.278 29 V C -0.216 175.664 176.094 -0.357 0.000 1.037 29 V CA -0.502 61.716 62.300 -0.137 0.000 0.900 29 V CB 1.658 33.505 31.823 0.041 0.000 0.983 29 V HN 0.564 nan 8.190 nan 0.000 0.459 30 V N 5.099 124.773 119.914 -0.401 0.000 2.448 30 V HA 0.642 4.764 4.120 0.004 0.000 0.295 30 V C -0.237 175.685 176.094 -0.286 0.000 1.025 30 V CA -0.200 61.790 62.300 -0.518 0.000 0.859 30 V CB 1.664 33.029 31.823 -0.763 0.000 0.988 30 V HN 0.999 nan 8.190 nan 0.000 0.431 31 D N 3.058 123.329 120.400 -0.215 0.000 2.970 31 D HA 0.249 4.891 4.640 0.004 0.000 0.344 31 D C -1.721 174.632 176.300 0.089 0.000 1.365 31 D CA -0.513 53.483 54.000 -0.007 0.000 0.910 31 D CB 2.182 43.051 40.800 0.114 0.000 1.445 31 D HN 0.492 nan 8.370 nan 0.000 0.532 32 N N 1.306 120.078 118.700 0.120 0.000 2.576 32 N HA 0.233 4.975 4.740 0.004 0.000 0.269 32 N C -0.579 175.005 175.510 0.124 0.000 1.058 32 N CA -0.292 52.837 53.050 0.132 0.000 0.860 32 N CB 0.798 39.340 38.487 0.092 0.000 1.249 32 N HN 0.206 nan 8.380 nan 0.000 0.525 33 L N 2.983 124.296 121.223 0.150 0.000 2.629 33 L HA 0.276 4.618 4.340 0.004 0.000 0.230 33 L C 1.877 178.775 176.870 0.047 0.000 1.151 33 L CA 0.328 55.206 54.840 0.062 0.000 0.924 33 L CB -0.567 41.473 42.059 -0.031 0.000 1.137 33 L HN 0.561 nan 8.230 nan 0.000 0.457 34 K N 0.518 120.955 120.400 0.061 0.000 2.107 34 K HA -0.230 4.092 4.320 0.004 0.000 0.211 34 K C 0.693 177.319 176.600 0.043 0.000 1.049 34 K CA 1.511 57.828 56.287 0.049 0.000 0.927 34 K CB -0.264 32.266 32.500 0.050 0.000 0.714 34 K HN 0.249 nan 8.250 nan 0.000 0.452 35 D N -0.373 120.055 120.400 0.046 0.000 2.483 35 D HA 0.138 4.781 4.640 0.004 0.000 0.220 35 D C 0.959 177.293 176.300 0.056 0.000 1.173 35 D CA 0.092 54.123 54.000 0.053 0.000 0.964 35 D CB 0.458 41.295 40.800 0.061 0.000 1.046 35 D HN 0.312 nan 8.370 nan 0.000 0.517 36 G N 2.322 111.160 108.800 0.063 0.000 2.501 36 G HA2 -0.286 3.676 3.960 0.004 0.000 0.220 36 G HA3 -0.286 3.676 3.960 0.004 0.000 0.220 36 G C 1.439 176.463 174.900 0.207 0.000 1.114 36 G CA 1.285 46.439 45.100 0.090 0.000 0.757 36 G HN 0.569 nan 8.290 nan 0.000 0.559 37 T N -1.449 113.209 114.554 0.172 0.000 3.051 37 T HA 0.060 4.412 4.350 0.004 0.000 0.269 37 T C 1.969 176.698 174.700 0.048 0.000 1.127 37 T CA 1.010 63.228 62.100 0.197 0.000 1.107 37 T CB -0.168 68.779 68.868 0.132 0.000 0.898 37 T HN 0.324 nan 8.240 nan 0.000 0.517 38 K N 0.521 120.924 120.400 0.006 0.000 2.439 38 K HA 0.094 4.416 4.320 0.004 0.000 0.197 38 K C 1.642 178.144 176.600 -0.164 0.000 1.041 38 K CA 0.831 57.023 56.287 -0.157 0.000 0.970 38 K CB -0.389 31.973 32.500 -0.231 0.000 0.773 38 K HN 0.682 nan 8.250 nan 0.000 0.479 39 F N 0.838 120.739 119.950 -0.081 0.000 2.202 39 F HA -0.226 4.303 4.527 0.004 0.000 0.301 39 F C 1.725 177.502 175.800 -0.038 0.000 1.082 39 F CA 0.935 58.887 58.000 -0.080 0.000 1.313 39 F CB -1.183 37.769 39.000 -0.079 0.000 1.024 39 F HN -0.191 nan 8.300 nan 0.000 0.495 40 V N -0.315 118.777 119.914 -1.369 0.000 2.568 40 V HA -0.282 3.841 4.120 0.004 0.000 0.253 40 V C 1.924 177.822 176.094 -0.326 0.000 1.072 40 V CA 2.144 63.875 62.300 -0.948 0.000 1.084 40 V CB -1.383 30.015 31.823 -0.709 0.000 0.676 40 V HN 0.414 nan 8.190 nan 0.000 0.469 41 N N 0.560 119.123 118.700 -0.227 0.000 2.519 41 N HA 0.037 4.779 4.740 0.004 0.000 0.186 41 N C 1.468 176.942 175.510 -0.060 0.000 1.062 41 N CA 1.420 54.415 53.050 -0.092 0.000 0.910 41 N CB -0.141 38.281 38.487 -0.109 0.000 0.958 41 N HN 0.544 nan 8.380 nan 0.000 0.445 42 L N -0.516 120.666 121.223 -0.068 0.000 2.717 42 L HA 0.121 4.463 4.340 0.004 0.000 0.239 42 L C 1.918 178.806 176.870 0.029 0.000 1.086 42 L CA 0.044 54.880 54.840 -0.008 0.000 0.897 42 L CB 0.029 42.096 42.059 0.013 0.000 1.214 42 L HN -0.115 nan 8.230 nan 0.000 0.508 43 V N -1.110 118.826 119.914 0.036 0.000 2.370 43 V HA -0.288 3.834 4.120 0.004 0.000 0.252 43 V C 1.870 178.008 176.094 0.073 0.000 1.068 43 V CA 2.296 64.656 62.300 0.100 0.000 1.061 43 V CB -0.947 30.966 31.823 0.150 0.000 0.656 43 V HN 0.633 nan 8.190 nan 0.000 0.455 44 D N -0.239 120.194 120.400 0.056 0.000 2.350 44 D HA 0.117 4.760 4.640 0.004 0.000 0.213 44 D C 0.862 177.190 176.300 0.047 0.000 1.031 44 D CA 0.077 54.111 54.000 0.057 0.000 0.861 44 D CB -0.147 40.695 40.800 0.071 0.000 0.926 44 D HN 0.520 nan 8.370 nan 0.000 0.520 45 L N 0.184 121.429 121.223 0.038 0.000 2.448 45 L HA 0.346 4.688 4.340 0.004 0.000 0.258 45 L C 0.290 177.178 176.870 0.030 0.000 1.104 45 L CA -0.785 54.070 54.840 0.025 0.000 0.800 45 L CB 0.529 42.594 42.059 0.010 0.000 1.241 45 L HN -0.184 nan 8.230 nan 0.000 0.472 46 N N 2.022 120.737 118.700 0.025 0.000 2.483 46 N HA 0.525 5.268 4.740 0.004 0.000 0.267 46 N C -0.962 174.566 175.510 0.030 0.000 0.998 46 N CA -0.277 52.791 53.050 0.030 0.000 0.918 46 N CB 2.371 40.874 38.487 0.028 0.000 1.215 46 N HN 0.508 nan 8.380 nan 0.000 0.500 47 I N -2.295 118.299 120.570 0.040 0.000 3.206 47 I HA 0.757 4.929 4.170 0.004 0.000 0.313 47 I C 0.589 176.737 176.117 0.052 0.000 1.103 47 I CA -0.993 60.334 61.300 0.045 0.000 0.985 47 I CB 1.968 39.999 38.000 0.053 0.000 1.240 47 I HN 0.252 nan 8.210 nan 0.000 0.464 48 A N 0.553 123.406 122.820 0.055 0.000 2.063 48 A HA 0.292 4.615 4.320 0.004 0.000 0.211 48 A C 0.287 177.914 177.584 0.072 0.000 1.177 48 A CA 1.024 53.098 52.037 0.060 0.000 0.759 48 A CB -0.236 18.800 19.000 0.060 0.000 0.857 48 A HN 0.884 nan 8.150 nan 0.000 0.468 49 D N -4.201 116.246 120.400 0.079 0.000 2.694 49 D HA 0.413 5.055 4.640 0.004 0.000 0.260 49 D C -1.935 174.435 176.300 0.116 0.000 1.250 49 D CA -0.351 53.708 54.000 0.099 0.000 0.763 49 D CB 0.758 41.610 40.800 0.087 0.000 1.311 49 D HN 0.015 nan 8.370 nan 0.000 0.420 50 Y N 1.563 121.879 120.300 0.025 0.000 2.477 50 Y HA 0.712 5.264 4.550 0.004 0.000 0.347 50 Y C -1.440 174.476 175.900 0.027 0.000 0.981 50 Y CA -0.751 57.355 58.100 0.010 0.000 1.033 50 Y CB 1.553 40.022 38.460 0.015 0.000 1.245 50 Y HN 0.480 nan 8.280 nan 0.000 0.455 51 M N 5.016 124.073 119.600 -0.904 0.000 2.371 51 M HA 0.279 4.761 4.480 0.004 0.000 0.287 51 M C -1.904 174.025 176.300 -0.618 0.000 1.149 51 M CA -0.711 54.299 55.300 -0.484 0.000 0.929 51 M CB 1.792 34.291 32.600 -0.168 0.000 1.683 51 M HN 0.876 nan 8.290 nan 0.000 0.470 52 D N 2.470 122.759 120.400 -0.186 0.000 2.372 52 D HA 0.101 4.743 4.640 0.004 0.000 0.243 52 D C 1.069 177.395 176.300 0.044 0.000 1.121 52 D CA 0.181 54.169 54.000 -0.019 0.000 0.898 52 D CB 1.194 42.068 40.800 0.123 0.000 1.202 52 D HN 0.630 nan 8.370 nan 0.000 0.428 53 K N 1.993 122.440 120.400 0.078 0.000 2.152 53 K HA -0.255 4.067 4.320 0.004 0.000 0.206 53 K C 1.452 178.252 176.600 0.333 0.000 1.048 53 K CA 1.232 57.643 56.287 0.206 0.000 0.933 53 K CB 0.018 32.579 32.500 0.102 0.000 0.721 53 K HN 0.325 nan 8.250 nan 0.000 0.447 54 E N 1.733 122.068 120.200 0.225 0.000 2.072 54 E HA -0.143 4.210 4.350 0.004 0.000 0.190 54 E C 1.480 178.167 176.600 0.144 0.000 0.982 54 E CA 1.575 58.089 56.400 0.190 0.000 0.803 54 E CB -0.190 29.597 29.700 0.144 0.000 0.755 54 E HN 0.342 nan 8.360 nan 0.000 0.453 55 D N -0.461 120.025 120.400 0.144 0.000 2.178 55 D HA -0.144 4.498 4.640 0.004 0.000 0.202 55 D C 1.702 178.098 176.300 0.160 0.000 0.974 55 D CA 0.671 54.747 54.000 0.126 0.000 0.841 55 D CB -0.293 40.579 40.800 0.120 0.000 0.953 55 D HN 0.227 nan 8.370 nan 0.000 0.478 56 F N 1.565 121.537 119.950 0.036 0.000 2.146 56 F HA -0.146 4.383 4.527 0.004 0.000 0.298 56 F C 2.093 177.865 175.800 -0.047 0.000 1.096 56 F CA 0.662 58.667 58.000 0.008 0.000 1.275 56 F CB -0.298 38.673 39.000 -0.047 0.000 1.008 56 F HN -0.135 nan 8.300 nan 0.000 0.480 57 L N 0.497 121.666 121.223 -0.089 0.000 2.046 57 L HA -0.161 4.182 4.340 0.004 0.000 0.208 57 L C 2.194 178.900 176.870 -0.274 0.000 1.077 57 L CA 1.757 56.373 54.840 -0.374 0.000 0.747 57 L CB -0.865 40.965 42.059 -0.382 0.000 0.896 57 L HN 0.231 nan 8.230 nan 0.000 0.432 58 I N -0.910 119.584 120.570 -0.127 0.000 2.208 58 I HA -0.345 3.827 4.170 0.004 0.000 0.245 58 I C 2.496 178.551 176.117 -0.104 0.000 1.097 58 I CA 1.442 62.689 61.300 -0.089 0.000 1.363 58 I CB -0.314 37.670 38.000 -0.027 0.000 1.051 58 I HN 0.408 nan 8.210 nan 0.000 0.413 59 Q N 0.082 119.826 119.800 -0.093 0.000 2.119 59 Q HA -0.151 4.191 4.340 0.004 0.000 0.201 59 Q C 2.374 178.289 176.000 -0.142 0.000 0.972 59 Q CA 1.118 56.869 55.803 -0.087 0.000 0.847 59 Q CB 0.082 28.833 28.738 0.022 0.000 0.903 59 Q HN 0.452 nan 8.270 nan 0.000 0.433 60 I N 0.668 121.047 120.570 -0.319 0.000 2.142 60 I HA -0.266 3.906 4.170 0.004 0.000 0.240 60 I C 2.229 178.258 176.117 -0.147 0.000 1.078 60 I CA 1.629 62.652 61.300 -0.462 0.000 1.343 60 I CB -0.712 36.797 38.000 -0.819 0.000 1.046 60 I HN 0.352 nan 8.210 nan 0.000 0.405 61 M N -0.048 119.446 119.600 -0.177 0.000 2.374 61 M HA -0.108 4.374 4.480 0.004 0.000 0.264 61 M C 1.977 178.243 176.300 -0.057 0.000 1.067 61 M CA 1.338 56.576 55.300 -0.104 0.000 1.103 61 M CB -0.269 32.250 32.600 -0.134 0.000 1.402 61 M HN 0.202 nan 8.290 nan 0.000 0.444 62 A N -0.408 122.377 122.820 -0.058 0.000 2.218 62 A HA 0.370 4.692 4.320 0.004 0.000 0.209 62 A C 1.659 179.228 177.584 -0.025 0.000 1.168 62 A CA 0.766 52.776 52.037 -0.046 0.000 0.804 62 A CB -0.605 18.360 19.000 -0.059 0.000 0.834 62 A HN 0.605 nan 8.150 nan 0.000 0.482 63 G N -0.332 108.485 108.800 0.029 0.000 2.143 63 G HA2 -0.222 3.741 3.960 0.004 0.000 0.248 63 G HA3 -0.222 3.741 3.960 0.004 0.000 0.248 63 G C -0.123 174.811 174.900 0.057 0.000 0.991 63 G CA 0.246 45.391 45.100 0.076 0.000 0.689 63 G HN 0.516 nan 8.290 nan 0.000 0.522 64 E N 0.799 120.984 120.200 -0.026 0.000 2.436 64 E HA 0.233 4.585 4.350 0.004 0.000 0.262 64 E C 0.431 176.903 176.600 -0.214 0.000 1.063 64 E CA 0.370 56.647 56.400 -0.206 0.000 0.944 64 E CB 0.565 30.001 29.700 -0.440 0.000 0.950 64 E HN 0.503 nan 8.360 nan 0.000 0.444 65 E N 1.151 121.188 120.200 -0.273 0.000 2.191 65 E HA 0.225 4.577 4.350 0.004 0.000 0.274 65 E C 0.044 176.445 176.600 -0.331 0.000 0.948 65 E CA -0.502 55.818 56.400 -0.134 0.000 0.802 65 E CB 0.590 30.265 29.700 -0.041 0.000 1.137 65 E HN 0.370 nan 8.360 nan 0.000 0.397 66 F N 0.552 120.583 119.950 0.136 0.000 2.678 66 F HA 0.330 4.859 4.527 0.004 0.000 0.305 66 F C 1.300 177.158 175.800 0.097 0.000 1.090 66 F CA 0.468 58.538 58.000 0.116 0.000 1.272 66 F CB 0.769 39.861 39.000 0.153 0.000 1.060 66 F HN 0.730 nan 8.300 nan 0.000 0.576 67 G N 0.223 109.139 108.800 0.195 0.000 2.337 67 G HA2 -0.170 3.792 3.960 0.004 0.000 0.197 67 G HA3 -0.170 3.792 3.960 0.004 0.000 0.197 67 G C -1.539 173.443 174.900 0.137 0.000 1.238 67 G CA -0.832 44.352 45.100 0.139 0.000 1.119 67 G HN -0.007 nan 8.290 nan 0.000 0.514 68 D N 0.773 121.240 120.400 0.112 0.000 2.468 68 D HA 0.476 5.118 4.640 0.004 0.000 0.218 68 D C 0.556 176.925 176.300 0.115 0.000 1.155 68 D CA -0.080 53.978 54.000 0.097 0.000 0.924 68 D CB 0.629 41.470 40.800 0.069 0.000 1.029 68 D HN 0.442 nan 8.370 nan 0.000 0.515 69 V N 5.366 125.368 119.914 0.146 0.000 2.405 69 V HA 0.081 4.204 4.120 0.004 0.000 0.264 69 V C 1.489 177.651 176.094 0.112 0.000 1.048 69 V CA -0.133 62.259 62.300 0.153 0.000 0.966 69 V CB 0.958 32.916 31.823 0.224 0.000 1.015 69 V HN 0.531 nan 8.190 nan 0.000 0.477 70 E N 3.886 124.140 120.200 0.089 0.000 2.472 70 E HA 0.444 4.796 4.350 0.004 0.000 0.196 70 E C 0.424 177.048 176.600 0.041 0.000 1.033 70 E CA 0.515 56.953 56.400 0.063 0.000 0.886 70 E CB 1.007 30.740 29.700 0.055 0.000 0.944 70 E HN 0.676 nan 8.360 nan 0.000 0.492 71 A N 0.847 123.691 122.820 0.040 0.000 2.581 71 A HA 0.566 4.888 4.320 0.004 0.000 0.294 71 A C -1.665 175.901 177.584 -0.030 0.000 1.035 71 A CA -0.777 51.233 52.037 -0.045 0.000 0.684 71 A CB 0.723 19.614 19.000 -0.182 0.000 1.282 71 A HN 0.138 nan 8.150 nan 0.000 0.417 72 I N 1.237 121.766 120.570 -0.069 0.000 2.439 72 I HA 0.364 4.536 4.170 0.004 0.000 0.285 72 I C -1.392 174.652 176.117 -0.122 0.000 1.021 72 I CA -0.180 61.133 61.300 0.023 0.000 1.091 72 I CB 1.520 39.650 38.000 0.216 0.000 1.242 72 I HN 0.578 nan 8.210 nan 0.000 0.439 73 F N 4.720 124.694 119.950 0.041 0.000 2.335 73 F HA 0.198 4.728 4.527 0.004 0.000 0.365 73 F C 0.638 176.458 175.800 0.033 0.000 1.122 73 F CA -0.502 57.506 58.000 0.015 0.000 1.151 73 F CB 0.228 39.237 39.000 0.015 0.000 1.282 73 F HN 0.452 nan 8.300 nan 0.000 0.513 74 H N 3.802 122.868 119.070 -0.006 0.000 2.914 74 H HA 0.228 4.786 4.556 0.004 0.000 0.264 74 H C 0.549 175.900 175.328 0.039 0.000 1.433 74 H CA -0.379 55.666 56.048 -0.004 0.000 1.342 74 H CB 0.251 29.971 29.762 -0.069 0.000 1.582 74 H HN 0.492 nan 8.280 nan 0.000 0.525 75 E N 2.389 122.542 120.200 -0.079 0.000 2.415 75 E HA 0.122 4.474 4.350 0.004 0.000 0.197 75 E C 1.033 177.509 176.600 -0.206 0.000 1.007 75 E CA 0.304 56.642 56.400 -0.104 0.000 0.890 75 E CB 0.303 29.987 29.700 -0.026 0.000 0.891 75 E HN 0.682 nan 8.360 nan 0.000 0.496 76 G N 1.294 109.937 108.800 -0.261 0.000 2.343 76 G HA2 0.402 4.364 3.960 0.004 0.000 0.254 76 G HA3 0.402 4.364 3.960 0.004 0.000 0.254 76 G C -0.133 174.579 174.900 -0.313 0.000 1.277 76 G CA 0.651 45.613 45.100 -0.230 0.000 0.909 76 G HN 0.228 nan 8.290 nan 0.000 0.502 80 S N 2.805 118.278 115.700 -0.378 0.000 2.489 80 S HA 0.420 4.893 4.470 0.004 0.000 0.277 80 S C 1.408 175.788 174.600 -0.367 0.000 1.230 80 S CA 0.375 58.398 58.200 -0.295 0.000 1.053 80 S CB 0.771 63.902 63.200 -0.116 0.000 0.955 80 S HN 0.510 nan 8.310 nan 0.000 0.488 81 T N 0.788 115.154 114.554 -0.312 0.000 3.067 81 T HA -0.030 4.322 4.350 0.004 0.000 0.261 81 T C 1.405 175.992 174.700 -0.188 0.000 1.110 81 T CA 0.956 62.938 62.100 -0.197 0.000 1.113 81 T CB -0.514 68.315 68.868 -0.065 0.000 0.917 81 T HN 0.682 nan 8.240 nan 0.000 0.499 82 T N -1.209 113.273 114.554 -0.120 0.000 3.122 82 T HA 0.268 4.620 4.350 0.004 0.000 0.250 82 T C 0.280 174.938 174.700 -0.070 0.000 1.067 82 T CA -0.405 61.693 62.100 -0.003 0.000 0.966 82 T CB -0.052 68.882 68.868 0.110 0.000 1.002 82 T HN 0.337 nan 8.240 nan 0.000 0.542 83 E N 0.643 120.707 120.200 -0.227 0.000 2.194 83 E HA 0.305 4.657 4.350 0.004 0.000 0.284 83 E C -0.830 175.594 176.600 -0.294 0.000 1.035 83 E CA -0.794 55.537 56.400 -0.115 0.000 0.836 83 E CB 0.255 29.940 29.700 -0.025 0.000 1.070 83 E HN 0.519 nan 8.360 nan 0.000 0.401 84 W N 2.448 123.810 121.300 0.103 0.000 3.005 84 W HA 0.191 4.853 4.660 0.004 0.000 0.374 84 W C -0.008 176.572 176.519 0.103 0.000 1.076 84 W CA -0.557 56.847 57.345 0.098 0.000 1.794 84 W CB 0.787 30.290 29.460 0.071 0.000 1.113 84 W HN 0.453 nan 8.180 nan 0.000 0.584 85 D N 0.286 120.839 120.400 0.256 0.000 2.374 85 D HA 0.099 4.741 4.640 0.004 0.000 0.240 85 D C 1.452 177.887 176.300 0.225 0.000 1.229 85 D CA 0.328 54.463 54.000 0.226 0.000 0.895 85 D CB 1.180 42.098 40.800 0.197 0.000 1.046 85 D HN 0.192 nan 8.370 nan 0.000 0.498 86 G N 3.873 112.796 108.800 0.204 0.000 2.572 86 G HA2 -0.205 3.757 3.960 0.004 0.000 0.216 86 G HA3 -0.205 3.757 3.960 0.004 0.000 0.216 86 G C 1.343 176.331 174.900 0.147 0.000 1.133 86 G CA 0.216 45.417 45.100 0.168 0.000 0.791 86 G HN 0.486 nan 8.290 nan 0.000 0.538 87 K N -0.474 120.021 120.400 0.158 0.000 2.025 87 K HA -0.122 4.201 4.320 0.004 0.000 0.207 87 K C 2.091 178.783 176.600 0.154 0.000 1.049 87 K CA 0.970 57.342 56.287 0.142 0.000 0.933 87 K CB -0.331 32.253 32.500 0.139 0.000 0.714 87 K HN 0.303 nan 8.250 nan 0.000 0.438 88 Y N 1.054 121.405 120.300 0.085 0.000 2.163 88 Y HA -0.232 4.321 4.550 0.004 0.000 0.288 88 Y C 2.302 178.253 175.900 0.085 0.000 1.136 88 Y CA 1.960 60.108 58.100 0.081 0.000 1.147 88 Y CB -0.341 38.161 38.460 0.071 0.000 0.987 88 Y HN 0.068 nan 8.280 nan 0.000 0.509 89 M N -0.190 119.402 119.600 -0.013 0.000 2.065 89 M HA -0.250 4.232 4.480 0.004 0.000 0.259 89 M C 1.861 178.117 176.300 -0.075 0.000 1.069 89 M CA 1.976 57.228 55.300 -0.080 0.000 1.110 89 M CB -0.464 32.172 32.600 0.059 0.000 1.328 89 M HN 0.277 nan 8.290 nan 0.000 0.405 90 M N -0.553 119.058 119.600 0.020 0.000 2.296 90 M HA -0.146 4.336 4.480 0.004 0.000 0.265 90 M C 1.754 178.102 176.300 0.080 0.000 1.064 90 M CA 1.350 56.697 55.300 0.077 0.000 1.109 90 M CB -1.548 31.112 32.600 0.100 0.000 1.396 90 M HN 0.341 nan 8.290 nan 0.000 0.430 91 D N -0.028 120.371 120.400 -0.001 0.000 2.144 91 D HA -0.095 4.547 4.640 0.004 0.000 0.207 91 D C 1.668 177.948 176.300 -0.034 0.000 0.970 91 D CA 0.956 54.957 54.000 0.002 0.000 0.853 91 D CB 0.002 40.814 40.800 0.019 0.000 1.007 91 D HN 0.336 nan 8.370 nan 0.000 0.469 92 N N 0.190 118.758 118.700 -0.220 0.000 2.244 92 N HA -0.058 4.684 4.740 0.004 0.000 0.183 92 N C 1.363 176.776 175.510 -0.162 0.000 1.016 92 N CA 1.209 54.111 53.050 -0.247 0.000 0.866 92 N CB 0.217 38.286 38.487 -0.697 0.000 0.980 92 N HN 0.184 nan 8.380 nan 0.000 0.430 93 N N -1.751 116.864 118.700 -0.141 0.000 2.426 93 N HA -0.066 4.676 4.740 0.004 0.000 0.205 93 N C 1.127 176.580 175.510 -0.096 0.000 1.040 93 N CA 0.390 53.381 53.050 -0.099 0.000 0.990 93 N CB -0.282 38.166 38.487 -0.065 0.000 1.215 93 N HN 0.087 nan 8.380 nan 0.000 0.491 94 Y N 2.367 122.568 120.300 -0.164 0.000 2.049 94 Y HA -0.258 4.294 4.550 0.004 0.000 0.277 94 Y C 2.749 178.532 175.900 -0.195 0.000 1.143 94 Y CA 1.864 59.857 58.100 -0.178 0.000 1.115 94 Y CB -0.475 37.926 38.460 -0.100 0.000 0.975 94 Y HN 0.058 nan 8.280 nan 0.000 0.487 95 Q N -0.643 119.063 119.800 -0.155 0.000 2.084 95 Q HA -0.254 4.089 4.340 0.004 0.000 0.202 95 Q C 2.226 178.092 176.000 -0.225 0.000 0.978 95 Q CA 2.206 57.867 55.803 -0.236 0.000 0.844 95 Q CB -1.048 27.660 28.738 -0.051 0.000 0.898 95 Q HN 0.728 nan 8.270 nan 0.000 0.426 96 Y N -0.213 119.943 120.300 -0.239 0.000 2.165 96 Y HA -0.252 4.300 4.550 0.004 0.000 0.286 96 Y C 2.290 177.996 175.900 -0.322 0.000 1.155 96 Y CA 1.810 59.787 58.100 -0.205 0.000 1.164 96 Y CB -0.054 38.344 38.460 -0.103 0.000 0.978 96 Y HN 0.134 nan 8.280 nan 0.000 0.513 97 S N 0.048 115.618 115.700 -0.217 0.000 2.382 97 S HA -0.178 4.294 4.470 0.004 0.000 0.228 97 S C 1.788 176.032 174.600 -0.592 0.000 1.027 97 S CA 1.444 59.287 58.200 -0.596 0.000 0.991 97 S CB -0.206 62.104 63.200 -1.484 0.000 0.823 97 S HN 0.427 nan 8.310 nan 0.000 0.469 98 K N 0.797 120.878 120.400 -0.532 0.000 2.057 98 K HA -0.091 4.231 4.320 0.004 0.000 0.207 98 K C 2.199 178.623 176.600 -0.293 0.000 1.049 98 K CA 1.132 57.177 56.287 -0.404 0.000 0.931 98 K CB -0.171 31.957 32.500 -0.619 0.000 0.714 98 K HN 0.122 nan 8.250 nan 0.000 0.440 99 E N 1.110 121.149 120.200 -0.267 0.000 2.049 99 E HA -0.175 4.177 4.350 0.004 0.000 0.198 99 E C 1.841 178.307 176.600 -0.224 0.000 1.007 99 E CA 1.100 57.373 56.400 -0.212 0.000 0.809 99 E CB -0.205 29.295 29.700 -0.332 0.000 0.749 99 E HN 0.033 nan 8.360 nan 0.000 0.450 100 L N -0.100 120.931 121.223 -0.321 0.000 2.017 100 L HA -0.123 4.219 4.340 0.004 0.000 0.208 100 L C 2.310 178.903 176.870 -0.461 0.000 1.073 100 L CA 1.228 55.891 54.840 -0.296 0.000 0.745 100 L CB -0.955 40.967 42.059 -0.228 0.000 0.894 100 L HN 0.251 nan 8.230 nan 0.000 0.432 101 L N -0.894 119.854 121.223 -0.791 0.000 1.990 101 L HA -0.276 4.066 4.340 0.004 0.000 0.213 101 L C 2.461 179.012 176.870 -0.530 0.000 1.072 101 L CA 1.969 56.194 54.840 -1.026 0.000 0.755 101 L CB -0.766 40.837 42.059 -0.760 0.000 0.889 101 L HN 0.395 nan 8.230 nan 0.000 0.432 102 H N -2.746 116.195 119.070 -0.216 0.000 2.353 102 H HA -0.227 4.331 4.556 0.004 0.000 0.300 102 H C 1.957 177.231 175.328 -0.089 0.000 1.090 102 H CA 2.118 58.094 56.048 -0.120 0.000 1.327 102 H CB -0.327 29.384 29.762 -0.086 0.000 1.383 102 H HN 0.512 nan 8.280 nan 0.000 0.508 103 Y N 0.587 120.839 120.300 -0.081 0.000 2.128 103 Y HA -0.332 4.220 4.550 0.004 0.000 0.284 103 Y C 2.340 178.203 175.900 -0.062 0.000 1.154 103 Y CA 1.538 59.593 58.100 -0.074 0.000 1.149 103 Y CB -0.592 37.804 38.460 -0.107 0.000 0.976 103 Y HN 0.240 nan 8.280 nan 0.000 0.505 104 C N -0.590 118.755 119.300 0.075 0.000 2.446 104 C HA -0.128 4.335 4.460 0.004 0.000 0.277 104 C C 2.626 177.587 174.990 -0.048 0.000 1.275 104 C CA 0.538 59.578 59.018 0.035 0.000 1.727 104 C CB -1.449 26.322 27.740 0.052 0.000 2.010 104 C HN 0.582 nan 8.230 nan 0.000 0.486 105 L N 1.268 122.442 121.223 -0.081 0.000 2.042 105 L HA -0.144 4.198 4.340 0.004 0.000 0.210 105 L C 2.444 179.279 176.870 -0.059 0.000 1.076 105 L CA 1.766 56.572 54.840 -0.058 0.000 0.749 105 L CB -1.150 40.880 42.059 -0.049 0.000 0.893 105 L HN 0.431 nan 8.230 nan 0.000 0.432 106 E N -0.902 119.245 120.200 -0.087 0.000 2.118 106 E HA -0.213 4.139 4.350 0.004 0.000 0.195 106 E C 1.877 178.397 176.600 -0.132 0.000 0.992 106 E CA 1.155 57.486 56.400 -0.115 0.000 0.804 106 E CB -0.075 29.525 29.700 -0.167 0.000 0.741 106 E HN 0.465 nan 8.360 nan 0.000 0.458 107 R N 0.266 120.668 120.500 -0.163 0.000 2.362 107 R HA 0.099 4.441 4.340 0.004 0.000 0.227 107 R C -0.269 175.996 176.300 -0.058 0.000 0.905 107 R CA 0.012 56.034 56.100 -0.130 0.000 1.067 107 R CB 0.374 30.559 30.300 -0.192 0.000 1.078 107 R HN 0.073 nan 8.270 nan 0.000 0.516 108 E N 0.800 120.975 120.200 -0.042 0.000 2.389 108 E HA -0.219 4.133 4.350 0.004 0.000 0.243 108 E C -0.802 175.807 176.600 0.015 0.000 1.154 108 E CA 0.403 56.797 56.400 -0.010 0.000 0.723 108 E CB -1.262 28.431 29.700 -0.011 0.000 1.261 108 E HN 0.415 nan 8.360 nan 0.000 0.390 109 I N 0.768 121.359 120.570 0.035 0.000 2.331 109 I HA 0.231 4.404 4.170 0.004 0.000 0.292 109 I C -2.008 174.167 176.117 0.097 0.000 0.998 109 I CA -2.303 59.041 61.300 0.073 0.000 1.267 109 I CB 0.893 38.968 38.000 0.125 0.000 1.386 109 I HN -0.205 nan 8.210 nan 0.000 0.476 110 P HA -0.069 nan 4.420 nan 0.000 0.262 110 P C -1.002 176.376 177.300 0.129 0.000 1.182 110 P CA 0.334 63.476 63.100 0.071 0.000 0.761 110 P CB 0.184 31.884 31.700 -0.000 0.000 0.795 111 F N 5.324 125.270 119.950 -0.007 0.000 2.445 111 F HA 0.479 5.008 4.527 0.003 0.000 0.348 111 F C -1.490 174.346 175.800 0.061 0.000 1.125 111 F CA -0.879 57.140 58.000 0.032 0.000 0.983 111 F CB 0.687 39.733 39.000 0.078 0.000 1.198 111 F HN -0.003 nan 8.300 nan 0.000 0.436 112 L N 8.500 129.494 121.223 -0.382 0.000 2.316 112 L HA 0.442 4.784 4.340 0.004 0.000 0.280 112 L C -0.762 175.912 176.870 -0.328 0.000 1.006 112 L CA -0.757 53.895 54.840 -0.314 0.000 0.836 112 L CB 0.883 42.843 42.059 -0.165 0.000 1.221 112 L HN 0.630 nan 8.230 nan 0.000 0.418 113 Y N 1.626 121.646 120.300 -0.467 0.000 2.650 113 Y HA 0.957 5.509 4.550 0.004 0.000 0.331 113 Y C -0.333 175.477 175.900 -0.151 0.000 1.082 113 Y CA -1.677 56.236 58.100 -0.310 0.000 1.171 113 Y CB 1.454 39.736 38.460 -0.295 0.000 1.326 113 Y HN 0.495 nan 8.280 nan 0.000 0.513 114 A N 1.801 124.623 122.820 0.005 0.000 2.249 114 A HA 0.581 4.903 4.320 0.004 0.000 0.314 114 A C -0.056 177.490 177.584 -0.064 0.000 1.290 114 A CA -0.243 51.713 52.037 -0.134 0.000 0.893 114 A CB 0.507 19.574 19.000 0.112 0.000 1.165 114 A HN 0.851 nan 8.150 nan 0.000 0.530 115 S N 1.810 117.336 115.700 -0.289 0.000 2.590 115 S HA 0.818 5.291 4.470 0.004 0.000 0.282 115 S C 0.257 174.765 174.600 -0.152 0.000 1.136 115 S CA 0.168 58.294 58.200 -0.123 0.000 1.030 115 S CB 1.113 64.202 63.200 -0.185 0.000 1.195 115 S HN 1.441 nan 8.310 nan 0.000 0.506 116 S N -1.404 114.209 115.700 -0.146 0.000 2.537 116 S HA 0.603 5.075 4.470 0.004 0.000 0.271 116 S C 0.108 174.584 174.600 -0.208 0.000 1.148 116 S CA 0.005 58.141 58.200 -0.106 0.000 0.868 116 S CB 1.043 64.225 63.200 -0.031 0.000 1.115 116 S HN 1.086 nan 8.310 nan 0.000 0.461 117 A N 2.678 125.324 122.820 -0.291 0.000 2.209 117 A HA 0.341 4.663 4.320 0.004 0.000 0.212 117 A C 1.960 179.458 177.584 -0.143 0.000 1.158 117 A CA 1.384 53.168 52.037 -0.422 0.000 0.742 117 A CB -0.838 17.448 19.000 -1.190 0.000 0.790 117 A HN 1.282 nan 8.150 nan 0.000 0.472 118 A N 0.019 122.788 122.820 -0.085 0.000 2.121 118 A HA -0.036 4.287 4.320 0.004 0.000 0.218 118 A C 2.261 179.815 177.584 -0.050 0.000 1.154 118 A CA 1.924 53.966 52.037 0.008 0.000 0.679 118 A CB -1.139 17.929 19.000 0.115 0.000 0.795 118 A HN 0.736 nan 8.150 nan 0.000 0.458 119 T N -3.718 110.730 114.554 -0.176 0.000 2.962 119 T HA -0.160 4.193 4.350 0.004 0.000 0.270 119 T C 1.513 176.086 174.700 -0.211 0.000 1.088 119 T CA 1.376 63.354 62.100 -0.202 0.000 1.127 119 T CB -0.668 68.054 68.868 -0.244 0.000 0.883 119 T HN 0.583 nan 8.240 nan 0.000 0.493 120 Y N 1.865 122.199 120.300 0.056 0.000 2.544 120 Y HA 0.321 4.873 4.550 0.003 0.000 0.286 120 Y C 2.289 178.221 175.900 0.055 0.000 1.141 120 Y CA -0.100 58.050 58.100 0.083 0.000 1.299 120 Y CB -0.435 38.151 38.460 0.210 0.000 1.030 120 Y HN 0.528 nan 8.280 nan 0.000 0.543 121 G N 0.786 109.688 108.800 0.170 0.000 2.596 121 G HA2 -0.374 3.588 3.960 0.004 0.000 0.304 121 G HA3 -0.374 3.588 3.960 0.004 0.000 0.304 121 G C 1.174 176.171 174.900 0.162 0.000 1.189 121 G CA 0.087 45.264 45.100 0.128 0.000 0.986 121 G HN 0.542 nan 8.290 nan 0.000 0.548 122 G N 0.520 109.397 108.800 0.128 0.000 3.314 122 G HA2 0.413 4.375 3.960 0.004 0.000 0.238 122 G HA3 0.413 4.375 3.960 0.004 0.000 0.238 122 G C 0.738 175.719 174.900 0.134 0.000 1.184 122 G CA 1.002 46.181 45.100 0.132 0.000 0.806 122 G HN 0.757 nan 8.290 nan 0.000 0.536 123 R N -0.340 120.231 120.500 0.118 0.000 2.638 123 R HA 0.138 4.481 4.340 0.004 0.000 0.268 123 R C 0.971 177.327 176.300 0.093 0.000 1.006 123 R CA 0.839 56.917 56.100 -0.036 0.000 1.088 123 R CB 0.459 30.563 30.300 -0.328 0.000 0.950 123 R HN 0.020 nan 8.270 nan 0.000 0.419 124 T N 0.823 115.392 114.554 0.026 0.000 2.969 124 T HA 0.130 4.482 4.350 0.004 0.000 0.250 124 T C -0.435 174.438 174.700 0.288 0.000 1.021 124 T CA 0.716 62.956 62.100 0.234 0.000 1.003 124 T CB 0.128 69.055 68.868 0.099 0.000 1.040 124 T HN 0.773 nan 8.240 nan 0.000 0.492 125 S N -0.408 115.258 115.700 -0.057 0.000 2.672 125 S HA 0.492 4.965 4.470 0.004 0.000 0.271 125 S C -1.485 172.937 174.600 -0.297 0.000 1.171 125 S CA -0.549 57.662 58.200 0.019 0.000 0.817 125 S CB 1.119 64.331 63.200 0.021 0.000 1.150 125 S HN 0.104 nan 8.310 nan 0.000 0.478 126 D N -0.260 120.069 120.400 -0.119 0.000 2.705 126 D HA -0.129 4.513 4.640 0.004 0.000 0.240 126 D C -1.174 174.816 176.300 -0.517 0.000 1.137 126 D CA 0.798 54.645 54.000 -0.255 0.000 0.677 126 D CB -1.729 38.974 40.800 -0.161 0.000 1.049 126 D HN 0.465 nan 8.370 nan 0.000 0.427 127 F N 0.681 120.406 119.950 -0.375 0.000 2.652 127 F HA 0.312 4.842 4.527 0.003 0.000 0.352 127 F C 1.038 176.561 175.800 -0.462 0.000 1.259 127 F CA -0.186 57.397 58.000 -0.696 0.000 1.249 127 F CB -0.010 38.637 39.000 -0.588 0.000 1.628 127 F HN 0.025 nan 8.300 nan 0.000 0.654 128 I N 1.311 121.653 120.570 -0.381 0.000 2.493 128 I HA 0.239 4.411 4.170 0.004 0.000 0.298 128 I C 0.013 176.219 176.117 0.149 0.000 0.998 128 I CA -1.032 60.129 61.300 -0.232 0.000 1.137 128 I CB 1.687 39.288 38.000 -0.665 0.000 1.310 128 I HN 0.206 nan 8.210 nan 0.000 0.445 129 E N 3.804 124.126 120.200 0.203 0.000 1.999 129 E HA 0.218 4.570 4.350 0.004 0.000 0.296 129 E C -0.639 176.072 176.600 0.185 0.000 1.187 129 E CA 0.013 56.539 56.400 0.209 0.000 1.229 129 E CB 0.083 29.833 29.700 0.083 0.000 1.131 129 E HN 0.356 nan 8.360 nan 0.000 0.478 130 S N 0.487 116.381 115.700 0.322 0.000 2.537 130 S HA 0.239 4.712 4.470 0.004 0.000 0.270 130 S C 0.560 175.325 174.600 0.275 0.000 1.142 130 S CA -0.852 57.519 58.200 0.285 0.000 0.870 130 S CB 1.173 64.600 63.200 0.378 0.000 1.112 130 S HN 0.380 nan 8.310 nan 0.000 0.466 131 R N 1.709 122.305 120.500 0.161 0.000 2.133 131 R HA -0.147 4.196 4.340 0.004 0.000 0.247 131 R C 0.917 177.266 176.300 0.081 0.000 1.151 131 R CA 2.393 58.595 56.100 0.169 0.000 0.971 131 R CB -0.564 29.820 30.300 0.141 0.000 0.866 131 R HN 0.749 nan 8.270 nan 0.000 0.447 132 E N -1.192 118.971 120.200 -0.062 0.000 2.265 132 E HA -0.165 4.187 4.350 0.004 0.000 0.196 132 E C 1.343 177.757 176.600 -0.311 0.000 0.996 132 E CA 1.210 57.462 56.400 -0.248 0.000 0.832 132 E CB -0.292 29.131 29.700 -0.462 0.000 0.756 132 E HN 0.541 nan 8.360 nan 0.000 0.491 133 Y N 0.680 121.035 120.300 0.093 0.000 2.482 133 Y HA 0.201 4.753 4.550 0.003 0.000 0.270 133 Y C 0.195 176.203 175.900 0.179 0.000 1.152 133 Y CA -0.173 58.002 58.100 0.125 0.000 1.292 133 Y CB 0.369 38.945 38.460 0.193 0.000 1.070 133 Y HN -0.088 nan 8.280 nan 0.000 0.528 134 E N 1.380 121.695 120.200 0.191 0.000 2.191 134 E HA 0.382 4.734 4.350 0.004 0.000 0.278 134 E C -0.406 176.100 176.600 -0.155 0.000 0.972 134 E CA -0.638 55.780 56.400 0.030 0.000 0.804 134 E CB 1.335 31.068 29.700 0.055 0.000 1.110 134 E HN -0.061 nan 8.360 nan 0.000 0.394 135 K N 3.479 123.777 120.400 -0.169 0.000 2.889 135 K HA 0.133 4.456 4.320 0.004 0.000 0.252 135 K C -2.799 173.735 176.600 -0.109 0.000 1.308 135 K CA -1.253 54.916 56.287 -0.197 0.000 0.952 135 K CB 0.765 33.209 32.500 -0.093 0.000 1.341 135 K HN 0.331 nan 8.250 nan 0.000 0.548 136 P HA -0.020 nan 4.420 nan 0.000 0.268 136 P C 0.353 177.677 177.300 0.040 0.000 1.208 136 P CA -0.082 63.006 63.100 -0.020 0.000 0.777 136 P CB 0.918 32.618 31.700 0.000 0.000 0.875 137 L N 0.607 121.883 121.223 0.089 0.000 2.585 137 L HA 0.141 4.484 4.340 0.004 0.000 0.226 137 L C 1.193 178.196 176.870 0.223 0.000 1.113 137 L CA 0.295 55.217 54.840 0.137 0.000 0.876 137 L CB -0.426 41.720 42.059 0.144 0.000 1.072 137 L HN 0.550 nan 8.230 nan 0.000 0.468 138 N N -2.155 116.644 118.700 0.165 0.000 2.732 138 N HA 0.188 4.930 4.740 0.004 0.000 0.259 138 N C 0.576 176.072 175.510 -0.023 0.000 1.402 138 N CA -0.569 52.522 53.050 0.068 0.000 0.829 138 N CB 2.104 40.495 38.487 -0.160 0.000 1.495 138 N HN -0.268 nan 8.380 nan 0.000 0.511 139 V N -1.103 118.680 119.914 -0.219 0.000 2.392 139 V HA -0.270 3.852 4.120 0.004 0.000 0.249 139 V C 2.254 178.360 176.094 0.019 0.000 1.059 139 V CA 1.503 63.798 62.300 -0.010 0.000 1.051 139 V CB -1.423 30.392 31.823 -0.012 0.000 0.658 139 V HN 0.767 nan 8.190 nan 0.000 0.455 140 Y N 2.993 123.191 120.300 -0.169 0.000 2.097 140 Y HA -0.111 4.442 4.550 0.004 0.000 0.282 140 Y C 2.448 178.338 175.900 -0.017 0.000 1.152 140 Y CA 1.821 59.865 58.100 -0.093 0.000 1.136 140 Y CB -1.035 37.347 38.460 -0.131 0.000 0.975 140 Y HN 0.187 nan 8.280 nan 0.000 0.498 141 G N -1.231 107.433 108.800 -0.226 0.000 2.422 141 G HA2 -0.351 3.611 3.960 0.004 0.000 0.218 141 G HA3 -0.351 3.611 3.960 0.004 0.000 0.218 141 G C 1.571 176.417 174.900 -0.091 0.000 1.146 141 G CA 0.974 45.932 45.100 -0.236 0.000 0.769 141 G HN 0.579 nan 8.290 nan 0.000 0.547 142 Y N 2.638 122.888 120.300 -0.083 0.000 2.242 142 Y HA -0.171 4.382 4.550 0.004 0.000 0.291 142 Y C 3.125 179.039 175.900 0.024 0.000 1.137 142 Y CA 1.570 59.685 58.100 0.024 0.000 1.181 142 Y CB -0.256 38.215 38.460 0.018 0.000 0.989 142 Y HN 0.314 nan 8.280 nan 0.000 0.527 143 S N -0.512 115.126 115.700 -0.102 0.000 2.399 143 S HA -0.153 4.319 4.470 0.004 0.000 0.231 143 S C 1.941 176.479 174.600 -0.104 0.000 1.022 143 S CA 0.995 59.118 58.200 -0.130 0.000 0.983 143 S CB -0.273 62.902 63.200 -0.041 0.000 0.803 143 S HN 0.279 nan 8.310 nan 0.000 0.480 144 K N 0.904 121.195 120.400 -0.181 0.000 2.031 144 K HA 0.127 4.449 4.320 0.004 0.000 0.205 144 K C 1.787 178.368 176.600 -0.032 0.000 1.049 144 K CA 1.008 57.228 56.287 -0.112 0.000 0.939 144 K CB -0.993 31.340 32.500 -0.278 0.000 0.717 144 K HN 0.517 nan 8.250 nan 0.000 0.438 145 F N 2.125 121.943 119.950 -0.220 0.000 2.065 145 F HA -0.251 4.278 4.527 0.004 0.000 0.298 145 F C 2.078 177.756 175.800 -0.202 0.000 1.112 145 F CA 1.237 59.110 58.000 -0.211 0.000 1.212 145 F CB -0.605 38.259 39.000 -0.227 0.000 0.975 145 F HN -0.072 nan 8.300 nan 0.000 0.476 146 L N -0.429 120.436 121.223 -0.597 0.000 2.079 146 L HA -0.198 4.145 4.340 0.004 0.000 0.210 146 L C 2.219 179.023 176.870 -0.110 0.000 1.081 146 L CA 1.709 56.167 54.840 -0.637 0.000 0.752 146 L CB -1.267 40.278 42.059 -0.856 0.000 0.896 146 L HN 0.321 nan 8.230 nan 0.000 0.433 147 F N 0.090 120.037 119.950 -0.006 0.000 2.234 147 F HA -0.173 4.357 4.527 0.004 0.000 0.299 147 F C 2.156 177.925 175.800 -0.052 0.000 1.087 147 F CA 1.471 59.505 58.000 0.057 0.000 1.340 147 F CB -0.308 38.661 39.000 -0.052 0.000 1.031 147 F HN 0.180 nan 8.300 nan 0.000 0.500 148 D N 0.195 120.487 120.400 -0.180 0.000 2.117 148 D HA -0.147 4.495 4.640 0.004 0.000 0.198 148 D C 2.185 178.299 176.300 -0.310 0.000 0.982 148 D CA 1.100 54.967 54.000 -0.220 0.000 0.828 148 D CB -0.256 40.458 40.800 -0.143 0.000 0.967 148 D HN 0.330 nan 8.370 nan 0.000 0.464 149 E N -0.232 119.727 120.200 -0.403 0.000 2.110 149 E HA -0.172 4.180 4.350 0.004 0.000 0.193 149 E C 2.003 178.463 176.600 -0.233 0.000 0.988 149 E CA 0.446 56.631 56.400 -0.359 0.000 0.804 149 E CB -0.284 29.102 29.700 -0.524 0.000 0.745 149 E HN 0.455 nan 8.360 nan 0.000 0.458 150 Y N 1.035 121.146 120.300 -0.315 0.000 2.200 150 Y HA -0.188 4.364 4.550 0.004 0.000 0.290 150 Y C 2.279 177.953 175.900 -0.378 0.000 1.137 150 Y CA 1.075 59.009 58.100 -0.277 0.000 1.163 150 Y CB -0.092 38.226 38.460 -0.237 0.000 0.988 150 Y HN -0.205 nan 8.280 nan 0.000 0.518 151 V N 0.874 120.534 119.914 -0.423 0.000 2.407 151 V HA -0.285 3.837 4.120 0.004 0.000 0.248 151 V C 2.322 178.246 176.094 -0.284 0.000 1.055 151 V CA 2.052 64.106 62.300 -0.411 0.000 1.049 151 V CB -0.529 31.034 31.823 -0.434 0.000 0.662 151 V HN 0.361 nan 8.190 nan 0.000 0.455 152 R N -0.311 120.036 120.500 -0.255 0.000 2.120 152 R HA -0.167 4.176 4.340 0.004 0.000 0.234 152 R C 2.323 178.506 176.300 -0.194 0.000 1.123 152 R CA 1.371 57.356 56.100 -0.192 0.000 0.975 152 R CB -0.254 29.948 30.300 -0.164 0.000 0.866 152 R HN 0.630 nan 8.270 nan 0.000 0.446 153 Q N -0.011 119.634 119.800 -0.259 0.000 2.123 153 Q HA -0.036 4.306 4.340 0.004 0.000 0.199 153 Q C 2.022 177.870 176.000 -0.253 0.000 0.966 153 Q CA 0.811 56.460 55.803 -0.257 0.000 0.845 153 Q CB 0.168 28.703 28.738 -0.338 0.000 0.907 153 Q HN 0.273 nan 8.270 nan 0.000 0.439 154 I N 0.532 120.917 120.570 -0.308 0.000 2.406 154 I HA -0.174 3.998 4.170 0.004 0.000 0.249 154 I C 2.197 178.225 176.117 -0.148 0.000 1.122 154 I CA 0.899 62.056 61.300 -0.239 0.000 1.431 154 I CB -0.773 37.062 38.000 -0.274 0.000 1.087 154 I HN 0.269 nan 8.210 nan 0.000 0.424 155 L N 1.125 122.266 121.223 -0.136 0.000 1.997 155 L HA -0.223 4.119 4.340 0.004 0.000 0.216 155 L C 0.011 176.846 176.870 -0.060 0.000 1.074 155 L CA 2.097 56.887 54.840 -0.083 0.000 0.763 155 L CB -2.121 39.891 42.059 -0.078 0.000 0.890 155 L HN 0.166 nan 8.230 nan 0.000 0.434 156 P HA -0.208 nan 4.420 nan 0.000 0.218 156 P C 0.410 177.688 177.300 -0.038 0.000 1.152 156 P CA 1.521 64.594 63.100 -0.046 0.000 0.857 156 P CB 0.003 31.671 31.700 -0.053 0.000 0.787 157 E N -2.029 118.143 120.200 -0.047 0.000 2.685 157 E HA 0.439 4.791 4.350 0.004 0.000 0.208 157 E C 0.024 176.604 176.600 -0.033 0.000 0.996 157 E CA -0.512 55.867 56.400 -0.036 0.000 1.054 157 E CB -0.509 29.168 29.700 -0.039 0.000 1.075 157 E HN 0.037 nan 8.360 nan 0.000 0.460 158 A N 1.140 123.941 122.820 -0.032 0.000 2.388 158 A HA 0.352 4.674 4.320 0.004 0.000 0.257 158 A C 0.437 178.015 177.584 -0.010 0.000 1.095 158 A CA -0.603 51.420 52.037 -0.024 0.000 0.791 158 A CB 0.269 19.256 19.000 -0.022 0.000 1.029 158 A HN 0.167 nan 8.150 nan 0.000 0.489 159 N N 0.368 119.063 118.700 -0.008 0.000 2.230 159 N HA 0.090 4.832 4.740 0.004 0.000 0.202 159 N C -0.344 175.169 175.510 0.005 0.000 1.119 159 N CA 0.730 53.778 53.050 -0.003 0.000 0.851 159 N CB 0.354 38.835 38.487 -0.009 0.000 0.990 159 N HN 0.721 nan 8.380 nan 0.000 0.497 160 S N -1.137 114.571 115.700 0.013 0.000 2.607 160 S HA 0.248 4.720 4.470 0.004 0.000 0.273 160 S C -0.630 174.000 174.600 0.050 0.000 1.148 160 S CA -0.918 57.298 58.200 0.027 0.000 0.833 160 S CB 2.346 65.561 63.200 0.025 0.000 1.130 160 S HN 0.084 nan 8.310 nan 0.000 0.470 161 Q N 0.438 120.277 119.800 0.065 0.000 2.300 161 Q HA 0.355 4.697 4.340 0.004 0.000 0.280 161 Q C -1.244 174.837 176.000 0.135 0.000 1.033 161 Q CA 0.356 56.215 55.803 0.094 0.000 0.903 161 Q CB 0.140 28.932 28.738 0.089 0.000 1.195 161 Q HN 0.668 nan 8.270 nan 0.000 0.386 162 I N 4.780 125.435 120.570 0.143 0.000 2.500 162 I HA 0.330 4.502 4.170 0.004 0.000 0.286 162 I C -1.193 174.992 176.117 0.114 0.000 1.063 162 I CA -0.861 60.565 61.300 0.210 0.000 1.062 162 I CB 1.955 40.066 38.000 0.185 0.000 1.223 162 I HN 0.339 nan 8.210 nan 0.000 0.435 163 V N 4.063 123.976 119.914 -0.002 0.000 2.709 163 V HA 0.807 4.929 4.120 0.004 0.000 0.308 163 V C 0.182 175.769 176.094 -0.845 0.000 1.062 163 V CA -0.587 61.507 62.300 -0.344 0.000 0.901 163 V CB 1.945 33.486 31.823 -0.469 0.000 1.003 163 V HN 0.835 nan 8.190 nan 0.000 0.425 164 G N 2.301 110.434 108.800 -1.111 0.000 2.513 164 G HA2 0.748 4.710 3.960 0.004 0.000 0.317 164 G HA3 0.748 4.710 3.960 0.004 0.000 0.317 164 G C -1.437 172.743 174.900 -1.201 0.000 1.277 164 G CA -0.464 43.614 45.100 -1.704 0.000 0.955 164 G HN 0.449 nan 8.290 nan 0.000 0.484 165 F N 1.413 120.916 119.950 -0.744 0.000 2.427 165 F HA 0.425 4.954 4.527 0.003 0.000 0.348 165 F C 0.963 176.330 175.800 -0.722 0.000 1.125 165 F CA -0.982 56.646 58.000 -0.620 0.000 0.989 165 F CB 2.079 40.681 39.000 -0.663 0.000 1.165 165 F HN 0.086 nan 8.300 nan 0.000 0.442 166 R N 4.351 124.742 120.500 -0.182 0.000 2.325 166 R HA 0.176 4.518 4.340 0.004 0.000 0.323 166 R C -1.004 175.302 176.300 0.009 0.000 1.177 166 R CA -0.329 55.687 56.100 -0.140 0.000 1.018 166 R CB 0.053 30.355 30.300 0.004 0.000 1.070 166 R HN 0.665 nan 8.270 nan 0.000 0.495 167 Y N 2.108 122.429 120.300 0.035 0.000 2.411 167 Y HA -0.020 4.532 4.550 0.004 0.000 0.333 167 Y C 0.975 176.850 175.900 -0.042 0.000 1.186 167 Y CA -0.432 57.691 58.100 0.038 0.000 1.381 167 Y CB 0.440 38.887 38.460 -0.022 0.000 1.273 167 Y HN 0.357 nan 8.280 nan 0.000 0.546 168 F N 0.255 120.250 119.950 0.074 0.000 2.513 168 F HA 0.142 4.671 4.527 0.004 0.000 0.184 168 F C 0.917 176.689 175.800 -0.046 0.000 0.900 168 F CA -0.588 57.384 58.000 -0.046 0.000 1.005 168 F CB -0.024 38.867 39.000 -0.182 0.000 2.250 168 F HN 0.387 nan 8.300 nan 0.000 0.682 169 N N 1.227 119.971 118.700 0.073 0.000 2.663 169 N HA 0.192 4.935 4.740 0.004 0.000 0.250 169 N C -1.169 174.455 175.510 0.192 0.000 1.129 169 N CA 0.015 53.090 53.050 0.041 0.000 0.995 169 N CB 0.358 38.718 38.487 -0.211 0.000 1.324 169 N HN 0.004 nan 8.380 nan 0.000 0.512 170 V N 3.494 123.492 119.914 0.140 0.000 2.686 170 V HA 0.209 4.331 4.120 0.004 0.000 0.295 170 V C -0.128 176.135 176.094 0.281 0.000 1.055 170 V CA -0.047 62.300 62.300 0.078 0.000 1.050 170 V CB -0.070 31.669 31.823 -0.139 0.000 0.984 170 V HN 0.467 nan 8.190 nan 0.000 0.482 171 Y N 1.005 121.385 120.300 0.134 0.000 2.581 171 Y HA 0.918 5.470 4.550 0.004 0.000 0.337 171 Y C -0.197 175.590 175.900 -0.188 0.000 1.108 171 Y CA -0.369 57.758 58.100 0.046 0.000 1.033 171 Y CB 1.657 40.154 38.460 0.062 0.000 1.318 171 Y HN 1.154 nan 8.280 nan 0.000 0.459 172 G N 0.915 109.316 108.800 -0.665 0.000 2.369 172 G HA2 0.299 4.261 3.960 0.004 0.000 0.295 172 G HA3 0.299 4.261 3.960 0.004 0.000 0.295 172 G C -3.505 170.783 174.900 -1.019 0.000 1.298 172 G CA -1.194 43.156 45.100 -1.249 0.000 0.940 172 G HN 0.540 nan 8.290 nan 0.000 0.536 173 P HA 0.303 nan 4.420 nan 0.000 0.266 173 P C 0.374 177.424 177.300 -0.416 0.000 1.186 173 P CA 0.705 63.279 63.100 -0.877 0.000 0.767 173 P CB 0.160 30.845 31.700 -1.693 0.000 0.820 174 R N 0.232 120.604 120.500 -0.212 0.000 3.739 174 R HA -0.167 4.175 4.340 0.004 0.000 0.338 174 R C 0.466 176.768 176.300 0.003 0.000 1.151 174 R CA 1.069 57.181 56.100 0.019 0.000 0.873 174 R CB -2.309 28.005 30.300 0.023 0.000 1.455 174 R HN 0.701 nan 8.270 nan 0.000 0.502 175 E N -1.192 118.764 120.200 -0.407 0.000 2.583 175 E HA 0.152 4.505 4.350 0.004 0.000 0.213 175 E C 1.507 177.553 176.600 -0.925 0.000 0.989 175 E CA 0.306 56.175 56.400 -0.886 0.000 0.991 175 E CB 0.627 29.361 29.700 -1.609 0.000 1.040 175 E HN 0.275 nan 8.360 nan 0.000 0.481 176 G N 2.283 110.686 108.800 -0.662 0.000 2.485 176 G HA2 -0.329 3.633 3.960 0.004 0.000 0.221 176 G HA3 -0.329 3.633 3.960 0.004 0.000 0.221 176 G C 1.532 176.237 174.900 -0.325 0.000 1.115 176 G CA 1.320 46.013 45.100 -0.680 0.000 0.751 176 G HN 0.570 nan 8.290 nan 0.000 0.567 177 H N 0.296 119.236 119.070 -0.217 0.000 2.529 177 H HA 0.161 4.720 4.556 0.004 0.000 0.277 177 H C 1.809 177.076 175.328 -0.101 0.000 0.999 177 H CA 1.013 56.998 56.048 -0.106 0.000 1.256 177 H CB -0.247 29.470 29.762 -0.076 0.000 1.402 177 H HN 0.305 nan 8.280 nan 0.000 0.566 178 K N 1.029 120.999 120.400 -0.717 0.000 2.442 178 K HA 0.014 4.336 4.320 0.004 0.000 0.198 178 K C 1.443 177.944 176.600 -0.165 0.000 1.042 178 K CA 0.468 56.482 56.287 -0.455 0.000 0.958 178 K CB 0.063 32.222 32.500 -0.568 0.000 0.766 178 K HN 0.503 nan 8.250 nan 0.000 0.474 179 G N 1.418 110.170 108.800 -0.079 0.000 2.629 179 G HA2 -0.472 3.490 3.960 0.004 0.000 0.313 179 G HA3 -0.472 3.490 3.960 0.004 0.000 0.313 179 G C 1.093 176.114 174.900 0.203 0.000 1.217 179 G CA 1.187 46.338 45.100 0.084 0.000 0.994 179 G HN 0.380 nan 8.290 nan 0.000 0.549 180 S N -0.445 115.337 115.700 0.137 0.000 2.419 180 S HA 0.080 4.553 4.470 0.004 0.000 0.233 180 S C 2.352 177.093 174.600 0.236 0.000 1.016 180 S CA 2.224 60.524 58.200 0.166 0.000 0.974 180 S CB -0.103 63.147 63.200 0.082 0.000 0.786 180 S HN 0.638 nan 8.310 nan 0.000 0.492 181 M N 1.549 121.206 119.600 0.095 0.000 2.595 181 M HA 0.390 4.872 4.480 0.004 0.000 0.248 181 M C 0.883 177.139 176.300 -0.072 0.000 1.119 181 M CA 0.165 55.474 55.300 0.015 0.000 1.079 181 M CB -0.334 32.231 32.600 -0.057 0.000 1.472 181 M HN 0.465 nan 8.290 nan 0.000 0.501 182 A N 0.059 122.811 122.820 -0.113 0.000 2.346 182 A HA 0.432 4.754 4.320 0.004 0.000 0.252 182 A C 0.572 177.941 177.584 -0.357 0.000 1.089 182 A CA -0.168 51.664 52.037 -0.341 0.000 0.797 182 A CB -0.017 18.714 19.000 -0.448 0.000 1.047 182 A HN 0.527 nan 8.150 nan 0.000 0.494 183 S N -0.032 115.510 115.700 -0.264 0.000 2.573 183 S HA 0.167 4.639 4.470 0.004 0.000 0.277 183 S C 1.055 175.531 174.600 -0.206 0.000 1.346 183 S CA -0.097 58.051 58.200 -0.087 0.000 1.034 183 S CB 0.696 63.963 63.200 0.111 0.000 0.879 183 S HN 0.815 nan 8.310 nan 0.000 0.528 184 V N 2.627 122.537 119.914 -0.006 0.000 2.392 184 V HA -0.198 3.924 4.120 0.004 0.000 0.249 184 V C 2.943 179.051 176.094 0.023 0.000 1.059 184 V CA 2.287 64.625 62.300 0.062 0.000 1.051 184 V CB -1.861 30.099 31.823 0.227 0.000 0.658 184 V HN 1.034 nan 8.190 nan 0.000 0.455 185 A N -0.406 122.417 122.820 0.005 0.000 1.908 185 A HA -0.255 4.067 4.320 0.004 0.000 0.218 185 A C 2.099 179.705 177.584 0.037 0.000 1.181 185 A CA 2.088 54.130 52.037 0.009 0.000 0.627 185 A CB -0.688 18.351 19.000 0.065 0.000 0.818 185 A HN 0.532 nan 8.150 nan 0.000 0.445 186 F N 0.492 120.434 119.950 -0.013 0.000 2.075 186 F HA -0.190 4.340 4.527 0.004 0.000 0.297 186 F C 2.437 178.230 175.800 -0.012 0.000 1.113 186 F CA 2.146 60.119 58.000 -0.045 0.000 1.218 186 F CB -0.470 38.503 39.000 -0.046 0.000 0.984 186 F HN 0.359 nan 8.300 nan 0.000 0.472 187 H N 0.778 119.850 119.070 0.003 0.000 2.265 187 H HA -0.181 4.378 4.556 0.004 0.000 0.295 187 H C 2.502 177.720 175.328 -0.185 0.000 1.084 187 H CA 2.143 58.133 56.048 -0.096 0.000 1.261 187 H CB -1.143 28.628 29.762 0.015 0.000 1.360 187 H HN 0.307 nan 8.280 nan 0.000 0.487 188 L N 0.229 121.446 121.223 -0.009 0.000 2.043 188 L HA -0.240 4.102 4.340 0.004 0.000 0.212 188 L C 2.383 179.123 176.870 -0.217 0.000 1.075 188 L CA 1.791 56.565 54.840 -0.110 0.000 0.752 188 L CB -0.561 41.433 42.059 -0.108 0.000 0.891 188 L HN 0.285 nan 8.230 nan 0.000 0.432 189 N N -0.247 118.298 118.700 -0.259 0.000 2.120 189 N HA -0.198 4.544 4.740 0.004 0.000 0.188 189 N C 1.864 177.213 175.510 -0.269 0.000 1.024 189 N CA 1.933 54.809 53.050 -0.289 0.000 0.852 189 N CB -0.023 38.302 38.487 -0.269 0.000 1.003 189 N HN 0.406 nan 8.380 nan 0.000 0.424 190 T N -2.312 112.029 114.554 -0.356 0.000 2.867 190 T HA -0.112 4.240 4.350 0.004 0.000 0.268 190 T C 1.759 176.359 174.700 -0.167 0.000 1.057 190 T CA 1.125 63.053 62.100 -0.287 0.000 1.136 190 T CB -0.416 68.232 68.868 -0.366 0.000 0.874 190 T HN 0.295 nan 8.240 nan 0.000 0.466 191 Q N 0.656 120.362 119.800 -0.157 0.000 2.046 191 Q HA 0.188 4.530 4.340 0.004 0.000 0.200 191 Q C 2.448 178.379 176.000 -0.115 0.000 0.975 191 Q CA 1.196 56.929 55.803 -0.118 0.000 0.836 191 Q CB -0.395 28.278 28.738 -0.108 0.000 0.896 191 Q HN 0.456 nan 8.270 nan 0.000 0.428 192 L N 0.954 122.077 121.223 -0.165 0.000 2.265 192 L HA -0.172 4.170 4.340 0.004 0.000 0.215 192 L C 1.326 178.169 176.870 -0.045 0.000 1.117 192 L CA 0.534 55.280 54.840 -0.158 0.000 0.782 192 L CB -0.176 41.639 42.059 -0.407 0.000 0.914 192 L HN 0.269 nan 8.230 nan 0.000 0.441 193 N N -0.761 117.915 118.700 -0.041 0.000 2.353 193 N HA -0.029 4.713 4.740 0.004 0.000 0.185 193 N C 0.757 176.254 175.510 -0.022 0.000 1.098 193 N CA 0.370 53.420 53.050 0.001 0.000 0.872 193 N CB 0.047 38.537 38.487 0.006 0.000 0.970 193 N HN 0.194 nan 8.380 nan 0.000 0.467 194 N N 0.071 118.747 118.700 -0.040 0.000 2.295 194 N HA 0.143 4.886 4.740 0.004 0.000 0.221 194 N C 1.127 176.620 175.510 -0.029 0.000 1.129 194 N CA 0.292 53.320 53.050 -0.035 0.000 0.836 194 N CB 0.308 38.768 38.487 -0.045 0.000 1.040 194 N HN 0.230 nan 8.380 nan 0.000 0.494 195 G N 0.862 109.648 108.800 -0.023 0.000 2.284 195 G HA2 -0.380 3.582 3.960 0.004 0.000 0.268 195 G HA3 -0.380 3.582 3.960 0.004 0.000 0.268 195 G C 0.393 175.276 174.900 -0.028 0.000 0.980 195 G CA 1.335 46.424 45.100 -0.019 0.000 0.631 195 G HN 0.607 nan 8.290 nan 0.000 0.548 196 E N 0.515 120.692 120.200 -0.037 0.000 2.849 196 E HA 0.589 4.942 4.350 0.004 0.000 0.257 196 E C 0.568 177.135 176.600 -0.055 0.000 1.306 196 E CA -0.106 56.269 56.400 -0.042 0.000 1.058 196 E CB 0.469 30.144 29.700 -0.041 0.000 1.249 196 E HN 0.636 nan 8.360 nan 0.000 0.638 197 S N -0.090 115.577 115.700 -0.055 0.000 2.545 197 S HA 0.306 4.778 4.470 0.004 0.000 0.275 197 S C -2.445 172.104 174.600 -0.085 0.000 1.299 197 S CA -1.483 56.676 58.200 -0.067 0.000 1.048 197 S CB 0.783 63.948 63.200 -0.059 0.000 0.938 197 S HN 0.282 nan 8.310 nan 0.000 0.496 198 P HA 0.235 nan 4.420 nan 0.000 0.276 198 P C -0.702 176.521 177.300 -0.129 0.000 1.253 198 P CA -0.311 62.717 63.100 -0.120 0.000 0.766 198 P CB 0.374 31.991 31.700 -0.138 0.000 0.845 199 K N 4.101 124.446 120.400 -0.093 0.000 2.183 199 K HA 0.516 4.838 4.320 0.004 0.000 0.274 199 K C -0.366 176.201 176.600 -0.054 0.000 1.009 199 K CA -0.469 55.774 56.287 -0.073 0.000 0.888 199 K CB 1.470 33.962 32.500 -0.013 0.000 1.078 199 K HN 0.477 nan 8.250 nan 0.000 0.459 200 L N 3.114 124.294 121.223 -0.071 0.000 2.401 200 L HA 0.462 4.804 4.340 0.004 0.000 0.266 200 L C -0.123 176.919 176.870 0.286 0.000 0.991 200 L CA -0.993 53.861 54.840 0.024 0.000 0.818 200 L CB 1.667 43.697 42.059 -0.048 0.000 1.321 200 L HN 0.536 nan 8.230 nan 0.000 0.413 201 F N 1.538 121.584 119.950 0.159 0.000 2.595 201 F HA -0.022 4.507 4.527 0.004 0.000 0.359 201 F C 0.996 176.999 175.800 0.339 0.000 1.147 201 F CA -0.679 57.469 58.000 0.247 0.000 1.341 201 F CB 0.662 39.839 39.000 0.295 0.000 1.104 201 F HN 0.517 nan 8.300 nan 0.000 0.603 202 E N 1.266 121.740 120.200 0.456 0.000 2.384 202 E HA 0.327 4.679 4.350 0.004 0.000 0.266 202 E C 0.734 177.428 176.600 0.157 0.000 1.012 202 E CA 0.165 56.732 56.400 0.279 0.000 0.901 202 E CB 0.819 30.617 29.700 0.164 0.000 0.967 202 E HN 0.858 nan 8.360 nan 0.000 0.435 203 G N 2.636 111.382 108.800 -0.089 0.000 2.132 203 G HA2 -0.323 3.639 3.960 0.004 0.000 0.234 203 G HA3 -0.323 3.639 3.960 0.004 0.000 0.234 203 G C 0.835 175.199 174.900 -0.893 0.000 0.989 203 G CA 0.228 45.085 45.100 -0.405 0.000 0.676 203 G HN 0.473 nan 8.290 nan 0.000 0.522 204 S N -0.575 114.949 115.700 -0.294 0.000 2.474 204 S HA 0.004 4.476 4.470 0.004 0.000 0.235 204 S C 1.852 176.485 174.600 0.055 0.000 0.997 204 S CA 1.317 59.521 58.200 0.007 0.000 0.949 204 S CB -0.041 63.363 63.200 0.340 0.000 0.766 204 S HN 0.695 nan 8.310 nan 0.000 0.517 205 E N 1.189 121.358 120.200 -0.052 0.000 2.265 205 E HA -0.109 4.243 4.350 0.004 0.000 0.196 205 E C 0.216 176.824 176.600 0.014 0.000 0.996 205 E CA 0.870 57.273 56.400 0.005 0.000 0.832 205 E CB 0.013 29.684 29.700 -0.048 0.000 0.756 205 E HN 0.596 nan 8.360 nan 0.000 0.491 206 N N -0.764 117.880 118.700 -0.093 0.000 2.291 206 N HA 0.113 4.855 4.740 0.004 0.000 0.244 206 N C -1.273 174.391 175.510 0.256 0.000 1.216 206 N CA -0.278 52.790 53.050 0.030 0.000 0.879 206 N CB 0.639 39.115 38.487 -0.018 0.000 1.167 206 N HN -0.073 nan 8.380 nan 0.000 0.515 207 F N 1.809 121.986 119.950 0.378 0.000 2.308 207 F HA 0.460 4.989 4.527 0.004 0.000 0.370 207 F C 0.305 176.395 175.800 0.482 0.000 1.100 207 F CA -1.346 56.958 58.000 0.508 0.000 1.108 207 F CB 0.635 40.029 39.000 0.656 0.000 1.293 207 F HN -0.241 nan 8.300 nan 0.000 0.478 208 K N 3.970 124.630 120.400 0.433 0.000 2.207 208 K HA 0.763 5.086 4.320 0.004 0.000 0.255 208 K C -0.150 176.293 176.600 -0.262 0.000 0.941 208 K CA -1.051 55.305 56.287 0.114 0.000 0.825 208 K CB 2.414 35.011 32.500 0.162 0.000 1.119 208 K HN 0.346 nan 8.250 nan 0.000 0.430 209 R N 0.994 121.144 120.500 -0.584 0.000 2.774 209 R HA 0.182 4.525 4.340 0.004 0.000 0.272 209 R C -1.238 174.517 176.300 -0.908 0.000 1.000 209 R CA -0.962 54.584 56.100 -0.924 0.000 0.906 209 R CB 1.335 30.770 30.300 -1.441 0.000 1.227 209 R HN 0.638 nan 8.270 nan 0.000 0.468 210 D N 2.067 122.048 120.400 -0.698 0.000 2.435 210 D HA 0.143 4.785 4.640 0.004 0.000 0.230 210 D C -0.643 175.426 176.300 -0.386 0.000 1.215 210 D CA -0.085 53.608 54.000 -0.511 0.000 0.947 210 D CB -0.358 40.064 40.800 -0.631 0.000 1.048 210 D HN 0.188 nan 8.370 nan 0.000 0.512 211 F N 2.356 122.246 119.950 -0.099 0.000 2.445 211 F HA 0.192 4.721 4.527 0.004 0.000 0.359 211 F C 0.610 176.522 175.800 0.186 0.000 1.101 211 F CA -0.565 57.480 58.000 0.076 0.000 1.177 211 F CB 1.033 40.030 39.000 -0.004 0.000 1.110 211 F HN -0.003 nan 8.300 nan 0.000 0.522 212 V N 2.485 122.585 119.914 0.310 0.000 2.604 212 V HA 0.305 4.427 4.120 0.004 0.000 0.305 212 V C -0.791 175.181 176.094 -0.203 0.000 1.043 212 V CA -1.318 61.033 62.300 0.086 0.000 0.888 212 V CB 1.264 33.059 31.823 -0.047 0.000 0.995 212 V HN 0.527 nan 8.190 nan 0.000 0.429 213 Y N 3.415 123.469 120.300 -0.411 0.000 2.377 213 Y HA 0.313 4.865 4.550 0.004 0.000 0.330 213 Y C 1.387 176.992 175.900 -0.492 0.000 1.108 213 Y CA -0.164 57.513 58.100 -0.706 0.000 1.308 213 Y CB 1.565 39.793 38.460 -0.387 0.000 1.216 213 Y HN 0.581 nan 8.280 nan 0.000 0.518 214 V N 3.693 122.925 119.914 -1.137 0.000 2.469 214 V HA -0.234 3.888 4.120 0.004 0.000 0.251 214 V C 2.140 177.777 176.094 -0.762 0.000 1.064 214 V CA 2.075 63.804 62.300 -0.952 0.000 1.066 214 V CB -1.658 29.540 31.823 -1.042 0.000 0.667 214 V HN 0.981 nan 8.190 nan 0.000 0.461 215 G N 0.386 108.667 108.800 -0.864 0.000 2.440 215 G HA2 -0.260 3.703 3.960 0.004 0.000 0.218 215 G HA3 -0.260 3.703 3.960 0.004 0.000 0.218 215 G C 1.200 175.982 174.900 -0.196 0.000 1.154 215 G CA 1.171 46.047 45.100 -0.373 0.000 0.767 215 G HN 0.549 nan 8.290 nan 0.000 0.552 216 D N 0.027 120.363 120.400 -0.105 0.000 2.183 216 D HA -0.042 4.601 4.640 0.004 0.000 0.203 216 D C 2.731 178.972 176.300 -0.098 0.000 0.969 216 D CA 0.361 54.338 54.000 -0.038 0.000 0.842 216 D CB -0.334 40.550 40.800 0.141 0.000 0.957 216 D HN 0.203 nan 8.370 nan 0.000 0.484 217 V N 1.471 121.251 119.914 -0.223 0.000 2.295 217 V HA -0.248 3.874 4.120 0.004 0.000 0.246 217 V C 2.523 178.406 176.094 -0.350 0.000 1.049 217 V CA 1.898 64.001 62.300 -0.328 0.000 1.024 217 V CB -0.730 30.758 31.823 -0.558 0.000 0.648 217 V HN 0.195 nan 8.190 nan 0.000 0.447 218 A N -0.352 122.255 122.820 -0.355 0.000 1.933 218 A HA -0.236 4.086 4.320 0.004 0.000 0.218 218 A C 1.980 179.450 177.584 -0.190 0.000 1.175 218 A CA 1.940 53.791 52.037 -0.311 0.000 0.628 218 A CB -0.591 18.218 19.000 -0.319 0.000 0.814 218 A HN 0.545 nan 8.150 nan 0.000 0.444 219 D N -0.169 120.155 120.400 -0.126 0.000 2.117 219 D HA -0.106 4.536 4.640 0.004 0.000 0.197 219 D C 2.092 178.446 176.300 0.089 0.000 0.987 219 D CA 1.450 55.452 54.000 0.004 0.000 0.829 219 D CB -0.471 40.346 40.800 0.028 0.000 0.961 219 D HN 0.216 nan 8.370 nan 0.000 0.460 220 V N 1.660 121.511 119.914 -0.106 0.000 2.287 220 V HA -0.237 3.885 4.120 0.004 0.000 0.248 220 V C 2.230 178.321 176.094 -0.005 0.000 1.053 220 V CA 1.443 63.563 62.300 -0.299 0.000 1.027 220 V CB -0.483 30.923 31.823 -0.695 0.000 0.646 220 V HN 0.227 nan 8.190 nan 0.000 0.447 221 N N 0.174 118.771 118.700 -0.172 0.000 2.069 221 N HA -0.141 4.601 4.740 0.004 0.000 0.191 221 N C 1.833 177.588 175.510 0.409 0.000 1.031 221 N CA 1.600 54.712 53.050 0.103 0.000 0.852 221 N CB -0.228 38.233 38.487 -0.044 0.000 1.018 221 N HN 0.390 nan 8.380 nan 0.000 0.423 222 L N -1.006 120.354 121.223 0.228 0.000 2.093 222 L HA -0.142 4.200 4.340 0.004 0.000 0.208 222 L C 2.332 179.379 176.870 0.296 0.000 1.085 222 L CA 0.850 55.846 54.840 0.261 0.000 0.755 222 L CB -0.568 41.561 42.059 0.117 0.000 0.904 222 L HN 0.316 nan 8.230 nan 0.000 0.435 223 W N 0.847 122.264 121.300 0.196 0.000 2.335 223 W HA -0.250 4.411 4.660 0.002 0.000 0.311 223 W C 2.304 178.907 176.519 0.139 0.000 1.213 223 W CA 1.518 58.964 57.345 0.169 0.000 1.274 223 W CB -0.383 29.247 29.460 0.284 0.000 1.148 223 W HN -0.056 nan 8.180 nan 0.000 0.498 224 F N -0.124 120.063 119.950 0.395 0.000 2.171 224 F HA -0.198 4.332 4.527 0.004 0.000 0.300 224 F C 2.214 178.042 175.800 0.048 0.000 1.090 224 F CA 1.521 59.670 58.000 0.248 0.000 1.293 224 F CB -1.258 38.049 39.000 0.512 0.000 1.013 224 F HN -0.101 nan 8.300 nan 0.000 0.486 225 L N 0.432 121.819 121.223 0.273 0.000 2.056 225 L HA -0.174 4.168 4.340 0.004 0.000 0.207 225 L C 2.042 178.906 176.870 -0.010 0.000 1.078 225 L CA 1.889 56.805 54.840 0.127 0.000 0.749 225 L CB -0.836 41.357 42.059 0.224 0.000 0.901 225 L HN 0.135 nan 8.230 nan 0.000 0.433 226 E N -0.623 119.526 120.200 -0.085 0.000 2.150 226 E HA -0.181 4.171 4.350 0.004 0.000 0.193 226 E C 1.439 177.842 176.600 -0.327 0.000 0.985 226 E CA 1.447 57.732 56.400 -0.191 0.000 0.814 226 E CB -0.142 29.423 29.700 -0.225 0.000 0.752 226 E HN 0.596 nan 8.360 nan 0.000 0.466 227 N N -0.925 117.452 118.700 -0.538 0.000 2.299 227 N HA 0.080 4.822 4.740 0.004 0.000 0.187 227 N C 0.761 176.081 175.510 -0.317 0.000 1.099 227 N CA 0.595 53.285 53.050 -0.601 0.000 0.867 227 N CB 1.179 38.909 38.487 -1.261 0.000 0.974 227 N HN 0.193 nan 8.380 nan 0.000 0.477 228 G N 0.231 108.931 108.800 -0.167 0.000 2.187 228 G HA2 -0.288 3.674 3.960 0.004 0.000 0.261 228 G HA3 -0.288 3.674 3.960 0.004 0.000 0.261 228 G C -0.001 174.924 174.900 0.042 0.000 1.000 228 G CA 0.477 45.557 45.100 -0.033 0.000 0.718 228 G HN 0.188 nan 8.290 nan 0.000 0.519 229 V N 0.667 120.620 119.914 0.066 0.000 2.614 229 V HA 0.517 4.639 4.120 0.004 0.000 0.291 229 V C 0.932 177.257 176.094 0.386 0.000 1.049 229 V CA 0.224 62.647 62.300 0.204 0.000 1.038 229 V CB 1.585 33.515 31.823 0.178 0.000 0.980 229 V HN 0.350 nan 8.190 nan 0.000 0.481 230 S N 1.889 117.781 115.700 0.320 0.000 2.690 230 S HA 0.938 5.410 4.470 0.004 0.000 0.291 230 S C 0.339 175.126 174.600 0.312 0.000 1.138 230 S CA 0.228 58.590 58.200 0.270 0.000 1.013 230 S CB 1.707 64.992 63.200 0.141 0.000 1.053 230 S HN 1.469 nan 8.310 nan 0.000 0.539 231 G N 0.325 109.170 108.800 0.074 0.000 2.359 231 G HA2 0.171 4.133 3.960 0.004 0.000 0.303 231 G HA3 0.171 4.133 3.960 0.004 0.000 0.303 231 G C -1.927 172.590 174.900 -0.639 0.000 1.293 231 G CA -1.021 43.894 45.100 -0.308 0.000 0.964 231 G HN 0.634 nan 8.290 nan 0.000 0.531 232 I N 0.550 120.555 120.570 -0.943 0.000 2.382 232 I HA 0.577 4.749 4.170 0.004 0.000 0.286 232 I C -0.920 174.663 176.117 -0.891 0.000 1.002 232 I CA -0.498 60.368 61.300 -0.722 0.000 1.135 232 I CB 1.259 39.033 38.000 -0.377 0.000 1.288 232 I HN 0.321 nan 8.210 nan 0.000 0.448 233 F N 3.647 123.496 119.950 -0.168 0.000 2.551 233 F HA 0.426 4.955 4.527 0.003 0.000 0.316 233 F C 0.332 176.170 175.800 0.064 0.000 1.089 233 F CA -1.076 56.917 58.000 -0.010 0.000 0.915 233 F CB 1.126 40.143 39.000 0.029 0.000 1.186 233 F HN 0.325 nan 8.300 nan 0.000 0.456 234 N N 2.247 121.140 118.700 0.322 0.000 2.492 234 N HA 0.215 4.958 4.740 0.004 0.000 0.262 234 N C -0.924 174.722 175.510 0.228 0.000 1.202 234 N CA 0.080 53.333 53.050 0.338 0.000 0.926 234 N CB 0.977 39.630 38.487 0.277 0.000 1.078 234 N HN 0.621 nan 8.380 nan 0.000 0.454 235 L N 1.885 123.262 121.223 0.258 0.000 2.417 235 L HA 0.572 4.915 4.340 0.004 0.000 0.259 235 L C 0.078 176.950 176.870 0.004 0.000 1.023 235 L CA -0.301 54.598 54.840 0.099 0.000 0.901 235 L CB 0.254 42.415 42.059 0.171 0.000 1.227 235 L HN 0.602 nan 8.230 nan 0.000 0.454 236 G N -0.170 108.387 108.800 -0.405 0.000 2.788 236 G HA2 0.328 4.290 3.960 0.004 0.000 0.293 236 G HA3 0.328 4.290 3.960 0.004 0.000 0.293 236 G C 0.461 174.762 174.900 -1.000 0.000 1.392 236 G CA 0.355 45.094 45.100 -0.602 0.000 0.810 236 G HN 0.341 nan 8.290 nan 0.000 0.508 237 T N -3.489 110.610 114.554 -0.758 0.000 3.067 237 T HA 0.356 4.708 4.350 0.004 0.000 0.257 237 T C 1.882 176.321 174.700 -0.435 0.000 1.105 237 T CA 1.239 62.938 62.100 -0.668 0.000 1.104 237 T CB 0.096 68.838 68.868 -0.210 0.000 0.925 237 T HN 2.419 nan 8.240 nan 0.000 0.498 238 G N 1.567 110.088 108.800 -0.465 0.000 2.176 238 G HA2 -0.226 3.736 3.960 0.004 0.000 0.253 238 G HA3 -0.226 3.736 3.960 0.004 0.000 0.253 238 G C 0.076 174.836 174.900 -0.233 0.000 0.979 238 G CA -0.094 44.806 45.100 -0.333 0.000 0.641 238 G HN 0.719 nan 8.290 nan 0.000 0.530 239 R N 0.125 120.492 120.500 -0.221 0.000 2.534 239 R HA 0.700 5.042 4.340 0.004 0.000 0.301 239 R C -0.057 176.135 176.300 -0.180 0.000 0.961 239 R CA -0.062 55.958 56.100 -0.133 0.000 0.871 239 R CB 1.985 32.251 30.300 -0.055 0.000 1.170 239 R HN 0.498 nan 8.270 nan 0.000 0.446 240 A N 3.134 125.853 122.820 -0.167 0.000 2.289 240 A HA 0.346 4.668 4.320 0.004 0.000 0.298 240 A C -0.402 177.152 177.584 -0.050 0.000 1.208 240 A CA -0.462 51.428 52.037 -0.244 0.000 0.845 240 A CB 0.533 19.257 19.000 -0.460 0.000 1.125 240 A HN 0.725 nan 8.150 nan 0.000 0.517 241 E N 1.310 121.518 120.200 0.013 0.000 2.277 241 E HA 0.478 4.830 4.350 0.004 0.000 0.266 241 E C -0.281 176.430 176.600 0.185 0.000 0.901 241 E CA -0.736 55.732 56.400 0.112 0.000 0.782 241 E CB 1.972 31.743 29.700 0.117 0.000 1.228 241 E HN 0.745 nan 8.360 nan 0.000 0.424 242 S N 0.370 116.162 115.700 0.154 0.000 2.614 242 S HA 0.177 4.650 4.470 0.004 0.000 0.265 242 S C 0.645 175.340 174.600 0.159 0.000 1.303 242 S CA -0.480 57.847 58.200 0.212 0.000 1.000 242 S CB 0.299 63.618 63.200 0.199 0.000 0.935 242 S HN 0.493 nan 8.310 nan 0.000 0.551 243 F N 0.656 120.752 119.950 0.244 0.000 2.293 243 F HA -0.025 4.505 4.527 0.004 0.000 0.300 243 F C 2.776 178.593 175.800 0.028 0.000 1.086 243 F CA 1.323 59.397 58.000 0.122 0.000 1.375 243 F CB -0.388 38.762 39.000 0.251 0.000 1.045 243 F HN 0.615 nan 8.300 nan 0.000 0.516 244 Q N 0.884 120.835 119.800 0.251 0.000 2.079 244 Q HA -0.128 4.214 4.340 0.004 0.000 0.200 244 Q C 2.196 178.235 176.000 0.066 0.000 0.974 244 Q CA 1.866 57.768 55.803 0.164 0.000 0.840 244 Q CB -0.502 28.331 28.738 0.159 0.000 0.898 244 Q HN 0.305 nan 8.270 nan 0.000 0.430 245 A N -0.541 122.295 122.820 0.027 0.000 1.933 245 A HA -0.118 4.205 4.320 0.004 0.000 0.218 245 A C 2.270 179.789 177.584 -0.108 0.000 1.175 245 A CA 1.561 53.581 52.037 -0.029 0.000 0.628 245 A CB -0.834 18.150 19.000 -0.028 0.000 0.814 245 A HN 0.272 nan 8.150 nan 0.000 0.444 246 V N -0.085 119.700 119.914 -0.215 0.000 2.287 246 V HA -0.291 3.832 4.120 0.004 0.000 0.248 246 V C 3.070 179.068 176.094 -0.161 0.000 1.053 246 V CA 2.095 64.198 62.300 -0.328 0.000 1.027 246 V CB -1.291 30.220 31.823 -0.520 0.000 0.646 246 V HN 0.621 nan 8.190 nan 0.000 0.447 247 A N -0.186 122.588 122.820 -0.077 0.000 1.902 247 A HA -0.251 4.072 4.320 0.004 0.000 0.217 247 A C 1.987 179.556 177.584 -0.026 0.000 1.181 247 A CA 1.992 54.005 52.037 -0.042 0.000 0.623 247 A CB -0.651 18.346 19.000 -0.005 0.000 0.818 247 A HN 0.557 nan 8.150 nan 0.000 0.443 248 D N 0.257 120.652 120.400 -0.009 0.000 2.104 248 D HA -0.107 4.535 4.640 0.004 0.000 0.194 248 D C 2.217 178.523 176.300 0.011 0.000 0.994 248 D CA 1.705 55.710 54.000 0.008 0.000 0.830 248 D CB -0.523 40.286 40.800 0.014 0.000 0.959 248 D HN 0.434 nan 8.370 nan 0.000 0.452 249 A N 0.382 123.197 122.820 -0.008 0.000 1.972 249 A HA -0.144 4.178 4.320 0.004 0.000 0.219 249 A C 2.331 179.949 177.584 0.056 0.000 1.169 249 A CA 2.043 54.088 52.037 0.013 0.000 0.635 249 A CB -0.776 18.210 19.000 -0.024 0.000 0.810 249 A HN 0.248 nan 8.150 nan 0.000 0.446 250 T N 0.465 115.032 114.554 0.022 0.000 2.668 250 T HA -0.103 4.250 4.350 0.004 0.000 0.262 250 T C 1.659 176.441 174.700 0.137 0.000 1.045 250 T CA 1.582 63.714 62.100 0.053 0.000 1.152 250 T CB -0.413 68.419 68.868 -0.060 0.000 0.864 250 T HN 0.232 nan 8.240 nan 0.000 0.419 251 L N 1.310 122.562 121.223 0.049 0.000 2.191 251 L HA 0.086 4.428 4.340 0.004 0.000 0.212 251 L C 2.753 179.679 176.870 0.094 0.000 1.103 251 L CA 1.099 55.973 54.840 0.056 0.000 0.769 251 L CB -1.148 40.914 42.059 0.005 0.000 0.908 251 L HN 0.260 nan 8.230 nan 0.000 0.438 252 A N -1.335 121.542 122.820 0.095 0.000 1.898 252 A HA -0.264 4.059 4.320 0.004 0.000 0.216 252 A C 2.308 179.950 177.584 0.098 0.000 1.181 252 A CA 1.521 53.605 52.037 0.078 0.000 0.620 252 A CB -0.884 18.158 19.000 0.071 0.000 0.819 252 A HN 0.463 nan 8.150 nan 0.000 0.442 253 Y N 0.024 120.359 120.300 0.059 0.000 2.163 253 Y HA -0.219 4.334 4.550 0.004 0.000 0.288 253 Y C 2.279 178.197 175.900 0.031 0.000 1.136 253 Y CA 2.335 60.464 58.100 0.048 0.000 1.147 253 Y CB -0.426 38.075 38.460 0.069 0.000 0.987 253 Y HN 0.478 nan 8.280 nan 0.000 0.509 254 H N 0.998 120.098 119.070 0.051 0.000 2.561 254 H HA 0.012 4.570 4.556 0.004 0.000 0.278 254 H C 0.565 175.834 175.328 -0.098 0.000 1.014 254 H CA 1.035 57.064 56.048 -0.032 0.000 1.211 254 H CB -0.070 29.721 29.762 0.047 0.000 1.365 254 H HN 0.092 nan 8.280 nan 0.000 0.594 255 K N 0.181 120.578 120.400 -0.005 0.000 3.016 255 K HA -0.245 4.077 4.320 0.004 0.000 0.262 255 K C -0.071 176.530 176.600 0.003 0.000 1.043 255 K CA 1.305 57.574 56.287 -0.030 0.000 0.761 255 K CB -1.609 30.838 32.500 -0.087 0.000 1.230 255 K HN 0.709 nan 8.250 nan 0.000 0.485 256 K N -2.952 117.471 120.400 0.039 0.000 2.756 256 K HA 0.566 4.888 4.320 0.004 0.000 0.286 256 K C -0.337 176.274 176.600 0.019 0.000 1.029 256 K CA -0.600 55.702 56.287 0.026 0.000 0.791 256 K CB 0.985 33.503 32.500 0.029 0.000 1.481 256 K HN 0.389 nan 8.250 nan 0.000 0.360 257 G N 0.240 109.039 108.800 -0.003 0.000 2.788 257 G HA2 0.114 4.077 3.960 0.004 0.000 0.686 257 G HA3 0.114 4.077 3.960 0.004 0.000 0.686 257 G C -1.707 173.177 174.900 -0.028 0.000 1.147 257 G CA -0.144 44.939 45.100 -0.029 0.000 0.755 257 G HN 0.708 nan 8.290 nan 0.000 0.634 258 Q N 0.751 120.526 119.800 -0.040 0.000 2.292 258 Q HA 0.641 4.984 4.340 0.004 0.000 0.270 258 Q C 0.096 176.050 176.000 -0.077 0.000 1.024 258 Q CA -1.011 54.771 55.803 -0.034 0.000 0.768 258 Q CB 1.063 29.792 28.738 -0.014 0.000 1.250 258 Q HN 0.714 nan 8.270 nan 0.000 0.447 259 I N 3.043 123.547 120.570 -0.111 0.000 2.533 259 I HA 0.141 4.313 4.170 0.004 0.000 0.284 259 I C 0.335 176.243 176.117 -0.349 0.000 1.109 259 I CA 0.314 61.447 61.300 -0.278 0.000 1.412 259 I CB 0.672 38.413 38.000 -0.432 0.000 1.396 259 I HN 0.758 nan 8.210 nan 0.000 0.543 260 E N 6.957 126.962 120.200 -0.325 0.000 2.092 260 E HA 0.228 4.580 4.350 0.004 0.000 0.271 260 E C -1.389 175.054 176.600 -0.262 0.000 0.919 260 E CA -0.651 55.636 56.400 -0.189 0.000 0.760 260 E CB 0.665 30.315 29.700 -0.083 0.000 1.106 260 E HN 0.352 nan 8.360 nan 0.000 0.408 261 Y N 5.447 125.777 120.300 0.050 0.000 2.585 261 Y HA 0.135 4.687 4.550 0.004 0.000 0.354 261 Y C 0.746 176.695 175.900 0.081 0.000 1.024 261 Y CA -0.567 57.582 58.100 0.081 0.000 1.321 261 Y CB -0.291 38.212 38.460 0.071 0.000 1.151 261 Y HN 0.412 nan 8.280 nan 0.000 0.525 262 I N 2.917 123.597 120.570 0.183 0.000 2.882 262 I HA 0.362 4.534 4.170 0.004 0.000 0.286 262 I C -2.253 173.923 176.117 0.098 0.000 1.139 262 I CA -2.474 58.900 61.300 0.123 0.000 1.379 262 I CB 0.759 38.822 38.000 0.105 0.000 1.410 262 I HN 0.252 nan 8.210 nan 0.000 0.594 263 P HA 0.230 nan 4.420 nan 0.000 0.268 263 P C -0.652 176.530 177.300 -0.197 0.000 1.204 263 P CA 0.548 63.594 63.100 -0.089 0.000 0.768 263 P CB 0.527 32.136 31.700 -0.152 0.000 0.842 273 Q N 0.719 120.397 119.800 -0.202 0.000 3.091 273 Q HA 0.551 4.894 4.340 0.004 0.000 0.203 273 Q C -0.677 175.124 176.000 -0.333 0.000 0.768 273 Q CA 0.293 56.020 55.803 -0.126 0.000 0.955 273 Q CB 1.237 29.926 28.738 -0.082 0.000 1.533 273 Q HN 0.740 nan 8.270 nan 0.000 0.472 274 A N 1.830 124.613 122.820 -0.063 0.000 2.206 274 A HA 0.221 4.543 4.320 0.004 0.000 0.211 274 A C -0.047 177.694 177.584 0.261 0.000 1.158 274 A CA 0.975 53.055 52.037 0.071 0.000 0.761 274 A CB 0.194 19.383 19.000 0.315 0.000 0.801 274 A HN 0.537 nan 8.150 nan 0.000 0.473 275 F N -0.155 119.825 119.950 0.051 0.000 2.623 275 F HA 0.467 4.996 4.527 0.003 0.000 0.323 275 F C -0.535 175.285 175.800 0.034 0.000 1.158 275 F CA -0.058 57.979 58.000 0.063 0.000 1.030 275 F CB 1.536 40.613 39.000 0.127 0.000 1.280 275 F HN 0.008 nan 8.300 nan 0.000 0.474 276 T N 2.603 116.612 114.554 -0.908 0.000 2.933 276 T HA 0.628 4.980 4.350 0.004 0.000 0.305 276 T C -1.403 172.566 174.700 -1.219 0.000 1.092 276 T CA -0.715 60.789 62.100 -0.995 0.000 1.008 276 T CB 2.035 70.578 68.868 -0.543 0.000 1.102 276 T HN 0.824 nan 8.240 nan 0.000 0.469 277 Q N 1.405 120.470 119.800 -1.225 0.000 2.380 277 Q HA 0.577 4.920 4.340 0.004 0.000 0.245 277 Q C -1.273 174.212 176.000 -0.858 0.000 0.893 277 Q CA -0.723 54.575 55.803 -0.842 0.000 0.922 277 Q CB 1.638 30.127 28.738 -0.415 0.000 1.432 277 Q HN 1.209 nan 8.270 nan 0.000 0.434 278 A N 3.078 125.192 122.820 -1.177 0.000 2.440 278 A HA 0.209 4.531 4.320 0.004 0.000 0.251 278 A C -0.321 177.002 177.584 -0.435 0.000 1.089 278 A CA 0.018 51.420 52.037 -1.059 0.000 0.779 278 A CB 0.471 18.674 19.000 -1.329 0.000 1.022 278 A HN 0.733 nan 8.150 nan 0.000 0.492 279 D N 2.863 123.140 120.400 -0.205 0.000 2.359 279 D HA 0.269 4.911 4.640 0.004 0.000 0.230 279 D C 0.245 176.516 176.300 -0.048 0.000 1.118 279 D CA -0.171 53.775 54.000 -0.090 0.000 0.844 279 D CB 0.702 41.476 40.800 -0.043 0.000 1.059 279 D HN 0.490 nan 8.370 nan 0.000 0.493 280 L N 3.451 124.645 121.223 -0.050 0.000 2.653 280 L HA 0.039 4.381 4.340 0.004 0.000 0.232 280 L C 1.944 178.856 176.870 0.070 0.000 1.169 280 L CA -0.103 54.744 54.840 0.012 0.000 0.951 280 L CB -0.168 41.886 42.059 -0.008 0.000 1.181 280 L HN 0.327 nan 8.230 nan 0.000 0.460 281 T N -0.160 114.434 114.554 0.065 0.000 2.652 281 T HA -0.202 4.151 4.350 0.004 0.000 0.267 281 T C 1.627 176.406 174.700 0.132 0.000 1.039 281 T CA 2.046 64.194 62.100 0.080 0.000 1.153 281 T CB -0.214 68.693 68.868 0.064 0.000 0.863 281 T HN 0.490 nan 8.240 nan 0.000 0.428 282 N N 0.689 119.506 118.700 0.194 0.000 2.188 282 N HA 0.071 4.813 4.740 0.004 0.000 0.184 282 N C 1.899 177.625 175.510 0.360 0.000 1.018 282 N CA 0.416 53.662 53.050 0.326 0.000 0.858 282 N CB -0.169 38.557 38.487 0.398 0.000 0.989 282 N HN 0.178 nan 8.380 nan 0.000 0.426 283 L N 1.081 122.473 121.223 0.282 0.000 1.994 283 L HA -0.136 4.207 4.340 0.004 0.000 0.208 283 L C 2.055 178.969 176.870 0.074 0.000 1.071 283 L CA 1.499 56.418 54.840 0.131 0.000 0.745 283 L CB -0.163 42.000 42.059 0.174 0.000 0.892 283 L HN 0.222 nan 8.230 nan 0.000 0.431 284 R N 0.090 120.643 120.500 0.088 0.000 2.092 284 R HA -0.058 4.284 4.340 0.004 0.000 0.231 284 R C 2.136 178.448 176.300 0.020 0.000 1.119 284 R CA 1.302 57.419 56.100 0.027 0.000 0.970 284 R CB -1.257 29.061 30.300 0.030 0.000 0.864 284 R HN 0.421 nan 8.270 nan 0.000 0.440 285 A N 1.175 124.039 122.820 0.073 0.000 2.019 285 A HA -0.001 4.321 4.320 0.004 0.000 0.219 285 A C 2.242 179.886 177.584 0.100 0.000 1.164 285 A CA 1.578 53.669 52.037 0.091 0.000 0.644 285 A CB -0.454 18.623 19.000 0.127 0.000 0.805 285 A HN 0.315 nan 8.150 nan 0.000 0.449 286 A N -1.981 120.891 122.820 0.087 0.000 2.119 286 A HA 0.357 4.680 4.320 0.004 0.000 0.217 286 A C 1.871 179.506 177.584 0.084 0.000 1.153 286 A CA 1.577 53.660 52.037 0.076 0.000 0.692 286 A CB -0.664 18.265 19.000 -0.119 0.000 0.799 286 A HN 1.800 nan 8.150 nan 0.000 0.458 287 G N -3.241 105.552 108.800 -0.013 0.000 2.192 287 G HA2 -0.239 3.723 3.960 0.004 0.000 0.193 287 G HA3 -0.239 3.723 3.960 0.004 0.000 0.193 287 G C 0.017 174.613 174.900 -0.507 0.000 0.999 287 G CA 0.062 45.145 45.100 -0.027 0.000 0.659 287 G HN 0.594 nan 8.290 nan 0.000 0.503 288 Y N 3.084 122.832 120.300 -0.921 0.000 2.539 288 Y HA 0.440 4.992 4.550 0.003 0.000 0.352 288 Y C 1.163 176.717 175.900 -0.576 0.000 1.004 288 Y CA 0.025 57.408 58.100 -1.194 0.000 1.278 288 Y CB 0.808 38.759 38.460 -0.847 0.000 1.136 288 Y HN 0.247 nan 8.280 nan 0.000 0.528 289 D N 2.179 122.018 120.400 -0.935 0.000 2.433 289 D HA 0.062 4.705 4.640 0.004 0.000 0.211 289 D C -0.216 175.742 176.300 -0.571 0.000 1.114 289 D CA -0.060 53.611 54.000 -0.547 0.000 0.837 289 D CB 0.004 40.596 40.800 -0.346 0.000 0.984 289 D HN 0.333 nan 8.370 nan 0.000 0.505 290 K N 1.903 121.731 120.400 -0.954 0.000 2.355 290 K HA 0.259 4.581 4.320 0.004 0.000 0.270 290 K C -2.110 174.162 176.600 -0.548 0.000 1.003 290 K CA -1.223 54.643 56.287 -0.703 0.000 0.957 290 K CB 0.274 32.295 32.500 -0.799 0.000 0.939 290 K HN 0.147 nan 8.250 nan 0.000 0.482 291 P HA 0.155 nan 4.420 nan 0.000 0.276 291 P C -1.008 176.062 177.300 -0.383 0.000 1.252 291 P CA -0.211 62.744 63.100 -0.242 0.000 0.802 291 P CB 0.531 32.155 31.700 -0.126 0.000 1.035 292 F N 0.079 120.023 119.950 -0.011 0.000 2.469 292 F HA 0.365 4.894 4.527 0.003 0.000 0.332 292 F C 1.244 177.044 175.800 0.000 0.000 1.103 292 F CA -0.819 57.184 58.000 0.005 0.000 0.979 292 F CB 1.715 40.716 39.000 0.002 0.000 1.137 292 F HN 0.035 nan 8.300 nan 0.000 0.463 293 K N 1.601 122.096 120.400 0.159 0.000 2.436 293 K HA 0.167 4.489 4.320 0.004 0.000 0.275 293 K C 0.428 177.101 176.600 0.121 0.000 0.999 293 K CA -0.113 56.220 56.287 0.078 0.000 0.980 293 K CB 0.502 32.993 32.500 -0.016 0.000 0.919 293 K HN 0.747 nan 8.250 nan 0.000 0.484 294 T N -1.562 113.038 114.554 0.077 0.000 2.754 294 T HA 0.062 4.414 4.350 0.004 0.000 0.286 294 T C 1.502 176.263 174.700 0.101 0.000 0.997 294 T CA -0.976 61.174 62.100 0.084 0.000 0.982 294 T CB 0.901 69.796 68.868 0.046 0.000 1.027 294 T HN 0.195 nan 8.240 nan 0.000 0.529 295 V N 1.489 121.452 119.914 0.082 0.000 2.287 295 V HA -0.159 3.963 4.120 0.004 0.000 0.248 295 V C 3.096 179.179 176.094 -0.018 0.000 1.053 295 V CA 2.453 64.761 62.300 0.013 0.000 1.027 295 V CB -1.660 30.093 31.823 -0.117 0.000 0.646 295 V HN 1.081 nan 8.190 nan 0.000 0.447 296 A N -0.260 122.553 122.820 -0.012 0.000 1.883 296 A HA -0.278 4.044 4.320 0.004 0.000 0.217 296 A C 2.145 179.728 177.584 -0.001 0.000 1.186 296 A CA 2.138 54.170 52.037 -0.008 0.000 0.624 296 A CB -0.521 18.480 19.000 0.002 0.000 0.822 296 A HN 0.671 nan 8.150 nan 0.000 0.444 297 E N -0.810 119.386 120.200 -0.006 0.000 2.051 297 E HA -0.097 4.255 4.350 0.004 0.000 0.192 297 E C 2.196 178.733 176.600 -0.104 0.000 0.991 297 E CA 0.840 57.216 56.400 -0.040 0.000 0.799 297 E CB -0.434 29.240 29.700 -0.043 0.000 0.748 297 E HN 0.591 nan 8.360 nan 0.000 0.449 298 G N 1.105 109.846 108.800 -0.099 0.000 2.402 298 G HA2 -0.211 3.752 3.960 0.004 0.000 0.216 298 G HA3 -0.211 3.752 3.960 0.004 0.000 0.216 298 G C 1.783 176.712 174.900 0.050 0.000 1.162 298 G CA 0.636 45.581 45.100 -0.258 0.000 0.777 298 G HN 0.111 nan 8.290 nan 0.000 0.539 299 V N 1.686 121.698 119.914 0.163 0.000 2.427 299 V HA -0.180 3.942 4.120 0.004 0.000 0.248 299 V C 3.348 179.493 176.094 0.086 0.000 1.051 299 V CA 2.412 64.809 62.300 0.162 0.000 1.048 299 V CB -0.781 31.015 31.823 -0.046 0.000 0.666 299 V HN 0.671 nan 8.190 nan 0.000 0.456 300 T N -1.679 112.892 114.554 0.027 0.000 2.821 300 T HA -0.235 4.117 4.350 0.004 0.000 0.267 300 T C 1.767 176.448 174.700 -0.032 0.000 1.046 300 T CA 1.718 63.822 62.100 0.007 0.000 1.139 300 T CB -0.298 68.615 68.868 0.074 0.000 0.871 300 T HN 0.599 nan 8.240 nan 0.000 0.454 301 E N -0.758 119.434 120.200 -0.014 0.000 2.106 301 E HA -0.173 4.179 4.350 0.004 0.000 0.192 301 E C 1.979 178.672 176.600 0.155 0.000 0.984 301 E CA 0.827 57.232 56.400 0.008 0.000 0.806 301 E CB -0.275 29.344 29.700 -0.134 0.000 0.750 301 E HN 0.616 nan 8.360 nan 0.000 0.458 302 Y N 0.853 121.184 120.300 0.052 0.000 2.242 302 Y HA -0.170 4.383 4.550 0.004 0.000 0.291 302 Y C 1.992 177.965 175.900 0.122 0.000 1.137 302 Y CA 1.266 59.488 58.100 0.203 0.000 1.181 302 Y CB -0.214 38.439 38.460 0.322 0.000 0.989 302 Y HN 0.079 nan 8.280 nan 0.000 0.527 303 M N -0.153 119.340 119.600 -0.178 0.000 2.099 303 M HA -0.111 4.371 4.480 0.004 0.000 0.262 303 M C 2.521 178.445 176.300 -0.625 0.000 1.067 303 M CA 1.611 56.554 55.300 -0.594 0.000 1.124 303 M CB -1.843 30.109 32.600 -1.080 0.000 1.353 303 M HN 0.329 nan 8.290 nan 0.000 0.410 304 A N -0.965 121.560 122.820 -0.492 0.000 1.948 304 A HA -0.239 4.083 4.320 0.004 0.000 0.220 304 A C 2.083 179.711 177.584 0.073 0.000 1.177 304 A CA 1.738 53.721 52.037 -0.089 0.000 0.636 304 A CB -1.255 17.797 19.000 0.087 0.000 0.815 304 A HN 0.707 nan 8.150 nan 0.000 0.449 305 W N 0.220 121.509 121.300 -0.018 0.000 2.409 305 W HA -0.004 4.658 4.660 0.004 0.000 0.299 305 W C 1.617 178.157 176.519 0.035 0.000 1.203 305 W CA 1.429 58.809 57.345 0.058 0.000 1.298 305 W CB -0.214 29.345 29.460 0.165 0.000 1.127 305 W HN 0.212 nan 8.180 nan 0.000 0.528 306 L N 0.998 122.323 121.223 0.169 0.000 2.353 306 L HA -0.114 4.228 4.340 0.004 0.000 0.220 306 L C 0.642 177.419 176.870 -0.154 0.000 1.133 306 L CA 0.699 55.519 54.840 -0.032 0.000 0.798 306 L CB -0.784 41.252 42.059 -0.038 0.000 0.922 306 L HN 0.008 nan 8.230 nan 0.000 0.445 307 N N 0.000 118.625 118.700 -0.125 0.000 1.763 307 N HA 0.000 4.742 4.740 0.004 0.000 0.220 307 N CA 0.000 53.003 53.050 -0.079 0.000 0.885 307 N CB 0.000 38.493 38.487 0.010 0.000 1.341 307 N HN 0.000 nan 8.380 nan 0.000 0.667