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 3flk_1_D DATA FIRST_RESID 5 DATA SEQUENCE SFRIAAIPGD GIGLEVLPEG IRVLEAAALK HGLALEFDTF EWASCDYYLQ DATA SEQUENCE HGKXXPDDWA EQLKQYDAIY FGAVGWPDKV PDHISLWGSL LKFRREFDQY DATA SEQUENCE VNIRPVRLFP GVPCALANRK VGDIDFVVVR ENTEGEYSSL GGIXFENTEN DATA SEQUENCE EIVIQESIFT RRGVDRILKY AFDLAEKRER KHVTSATKSN GXAISXPYWD DATA SEQUENCE KRTEAXAAHY PHVSWDKQHI DILCARFVLQ PERFDVVVXA SNLFGDILSD DATA SEQUENCE LGPACAGTIG IAPSANLNPE RNFPSLFEPV HGSAPDIFGK NIANPIAXIW DATA SEQUENCE SGALXLEFLG QGDERYQRAH DDXLNAIERV IADGSVTPDX GGTLSTQQVG DATA SEQUENCE AAISDTLARL 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 5 S HA 0.000 nan 4.470 nan 0.000 0.327 5 S C 0.000 174.310 174.600 -0.484 0.000 1.055 5 S CA 0.000 57.994 58.200 -0.344 0.000 1.107 5 S CB 0.000 63.110 63.200 -0.150 0.000 0.593 6 F N 1.095 121.026 119.950 -0.032 0.000 2.480 6 F HA 0.717 5.244 4.527 -0.000 0.000 0.329 6 F C 0.682 176.430 175.800 -0.086 0.000 1.091 6 F CA -0.714 57.246 58.000 -0.067 0.000 0.972 6 F CB 1.939 40.888 39.000 -0.085 0.000 1.150 6 F HN 0.711 nan 8.300 nan 0.000 0.467 7 R N 3.707 124.309 120.500 0.170 0.000 2.343 7 R HA 0.620 4.960 4.340 -0.000 0.000 0.320 7 R C -1.535 174.925 176.300 0.265 0.000 0.956 7 R CA -0.537 55.642 56.100 0.131 0.000 0.836 7 R CB 0.798 31.132 30.300 0.056 0.000 1.151 7 R HN 0.497 nan 8.270 nan 0.000 0.450 8 I N 3.262 123.927 120.570 0.158 0.000 2.433 8 I HA 0.336 4.506 4.170 -0.000 0.000 0.292 8 I C 0.109 176.340 176.117 0.189 0.000 1.001 8 I CA -0.897 60.489 61.300 0.144 0.000 1.119 8 I CB 1.566 39.500 38.000 -0.111 0.000 1.289 8 I HN 0.664 nan 8.210 nan 0.000 0.438 9 A N 5.543 128.376 122.820 0.020 0.000 2.310 9 A HA 0.708 5.028 4.320 -0.000 0.000 0.300 9 A C 0.299 177.964 177.584 0.135 0.000 1.269 9 A CA -0.434 51.511 52.037 -0.153 0.000 0.909 9 A CB 0.152 18.864 19.000 -0.479 0.000 1.144 9 A HN 0.827 nan 8.150 nan 0.000 0.540 10 A N 3.563 126.500 122.820 0.194 0.000 2.260 10 A HA 0.670 4.990 4.320 -0.000 0.000 0.308 10 A C -0.309 177.327 177.584 0.087 0.000 1.254 10 A CA -0.300 51.860 52.037 0.205 0.000 0.874 10 A CB -0.094 19.037 19.000 0.218 0.000 1.153 10 A HN 0.767 nan 8.150 nan 0.000 0.527 11 I N 5.482 126.087 120.570 0.057 0.000 2.521 11 I HA 0.265 4.435 4.170 -0.000 0.000 0.277 11 I C -1.739 174.304 176.117 -0.123 0.000 1.054 11 I CA -1.734 59.574 61.300 0.013 0.000 1.117 11 I CB 2.346 40.428 38.000 0.136 0.000 1.217 11 I HN 0.486 nan 8.210 nan 0.000 0.469 12 P HA -0.050 nan 4.420 nan 0.000 0.217 12 P C 1.038 178.124 177.300 -0.358 0.000 1.151 12 P CA 1.563 64.507 63.100 -0.261 0.000 0.828 12 P CB 0.720 32.322 31.700 -0.164 0.000 0.788 13 G N 0.555 109.215 108.800 -0.232 0.000 2.514 13 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.265 13 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.265 13 G C -0.829 173.964 174.900 -0.179 0.000 1.150 13 G CA 0.253 45.246 45.100 -0.178 0.000 0.959 13 G HN 0.300 nan 8.290 nan 0.000 0.556 14 D N 1.315 121.603 120.400 -0.187 0.000 2.340 14 D HA 0.567 5.207 4.640 -0.000 0.000 0.243 14 D C 1.153 177.260 176.300 -0.322 0.000 0.988 14 D CA 1.074 54.932 54.000 -0.237 0.000 0.959 14 D CB 0.892 41.652 40.800 -0.068 0.000 1.226 14 D HN 1.717 nan 8.370 nan 0.000 0.509 15 G N 0.967 109.371 108.800 -0.659 0.000 2.611 15 G HA2 -0.338 3.622 3.960 -0.000 0.000 0.301 15 G HA3 -0.338 3.622 3.960 -0.000 0.000 0.301 15 G C 1.172 175.702 174.900 -0.616 0.000 1.233 15 G CA 0.634 45.224 45.100 -0.849 0.000 0.993 15 G HN 0.720 nan 8.290 nan 0.000 0.553 16 I N -0.022 120.512 120.570 -0.060 0.000 2.916 16 I HA 0.239 4.409 4.170 -0.000 0.000 0.267 16 I C 2.376 178.516 176.117 0.039 0.000 1.263 16 I CA 1.816 63.198 61.300 0.138 0.000 1.471 16 I CB -0.819 37.251 38.000 0.118 0.000 1.089 16 I HN 0.666 nan 8.210 nan 0.000 0.468 17 G N 2.416 111.175 108.800 -0.068 0.000 2.469 17 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 17 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 17 G C 1.603 176.429 174.900 -0.124 0.000 1.150 17 G CA 1.101 46.112 45.100 -0.148 0.000 0.763 17 G HN 0.495 nan 8.290 nan 0.000 0.561 18 L N -0.169 120.994 121.223 -0.100 0.000 2.201 18 L HA 0.023 4.363 4.340 -0.000 0.000 0.212 18 L C 2.749 179.654 176.870 0.057 0.000 1.105 18 L CA 0.967 55.793 54.840 -0.024 0.000 0.775 18 L CB -0.218 41.845 42.059 0.005 0.000 0.913 18 L HN 0.278 nan 8.230 nan 0.000 0.440 19 E N -0.353 119.915 120.200 0.114 0.000 2.102 19 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 19 E C 2.207 178.829 176.600 0.036 0.000 0.971 19 E CA 1.280 57.737 56.400 0.096 0.000 0.821 19 E CB 0.132 29.916 29.700 0.139 0.000 0.777 19 E HN 0.434 nan 8.360 nan 0.000 0.460 20 V N -0.401 119.528 119.914 0.025 0.000 2.725 20 V HA -0.062 4.057 4.120 -0.000 0.000 0.247 20 V C 2.250 178.324 176.094 -0.033 0.000 1.058 20 V CA 0.610 62.919 62.300 0.014 0.000 1.080 20 V CB -0.415 31.446 31.823 0.063 0.000 0.713 20 V HN 0.103 nan 8.190 nan 0.000 0.465 21 L N 1.610 122.778 121.223 -0.091 0.000 2.012 21 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 21 L C 0.027 176.853 176.870 -0.074 0.000 1.073 21 L CA 2.665 57.414 54.840 -0.150 0.000 0.748 21 L CB -1.673 40.270 42.059 -0.194 0.000 0.891 21 L HN 0.278 nan 8.230 nan 0.000 0.431 22 P HA -0.129 nan 4.420 nan 0.000 0.219 22 P C 1.196 178.476 177.300 -0.033 0.000 1.146 22 P CA 1.184 64.254 63.100 -0.050 0.000 0.808 22 P CB -0.056 31.622 31.700 -0.036 0.000 0.779 23 E N -0.605 119.588 120.200 -0.011 0.000 2.107 23 E HA -0.050 4.300 4.350 -0.000 0.000 0.191 23 E C 2.320 178.939 176.600 0.032 0.000 0.982 23 E CA 1.407 57.811 56.400 0.006 0.000 0.809 23 E CB -1.385 28.323 29.700 0.015 0.000 0.756 23 E HN 0.233 nan 8.360 nan 0.000 0.459 24 G N 1.467 110.309 108.800 0.070 0.000 2.446 24 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.217 24 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.217 24 G C 1.781 176.766 174.900 0.142 0.000 1.168 24 G CA 0.752 45.970 45.100 0.196 0.000 0.771 24 G HN 0.213 nan 8.290 nan 0.000 0.551 25 I N 0.111 120.699 120.570 0.030 0.000 2.226 25 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 25 I C 2.825 178.840 176.117 -0.170 0.000 1.100 25 I CA 1.082 62.228 61.300 -0.257 0.000 1.374 25 I CB -0.214 37.524 38.000 -0.437 0.000 1.057 25 I HN 0.122 nan 8.210 nan 0.000 0.413 26 R N 0.816 121.268 120.500 -0.081 0.000 2.096 26 R HA -0.186 4.154 4.340 -0.000 0.000 0.240 26 R C 2.236 178.527 176.300 -0.016 0.000 1.139 26 R CA 2.038 58.113 56.100 -0.042 0.000 0.952 26 R CB -0.253 30.031 30.300 -0.026 0.000 0.854 26 R HN 0.187 nan 8.270 nan 0.000 0.436 27 V N 1.300 121.215 119.914 0.001 0.000 2.358 27 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 27 V C 2.413 178.523 176.094 0.027 0.000 1.047 27 V CA 1.496 63.805 62.300 0.014 0.000 1.035 27 V CB -0.391 31.446 31.823 0.023 0.000 0.658 27 V HN 0.331 nan 8.190 nan 0.000 0.452 28 L N -0.244 120.997 121.223 0.029 0.000 2.046 28 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 28 L C 2.584 179.521 176.870 0.111 0.000 1.077 28 L CA 1.738 56.620 54.840 0.071 0.000 0.747 28 L CB -0.539 41.574 42.059 0.089 0.000 0.896 28 L HN 0.389 nan 8.230 nan 0.000 0.432 29 E N -0.213 120.034 120.200 0.080 0.000 2.150 29 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 29 E C 2.275 178.911 176.600 0.059 0.000 0.985 29 E CA 0.937 57.396 56.400 0.099 0.000 0.814 29 E CB -0.087 29.652 29.700 0.066 0.000 0.752 29 E HN 0.496 nan 8.360 nan 0.000 0.466 30 A N 1.398 124.239 122.820 0.034 0.000 1.930 30 A HA -0.048 4.272 4.320 -0.000 0.000 0.217 30 A C 2.367 179.967 177.584 0.027 0.000 1.175 30 A CA 1.455 53.503 52.037 0.018 0.000 0.627 30 A CB -0.491 18.512 19.000 0.006 0.000 0.815 30 A HN 0.282 nan 8.150 nan 0.000 0.443 31 A N -0.060 122.793 122.820 0.054 0.000 1.902 31 A HA 0.178 4.498 4.320 -0.000 0.000 0.217 31 A C 2.478 180.120 177.584 0.097 0.000 1.181 31 A CA 1.980 54.078 52.037 0.102 0.000 0.623 31 A CB -0.943 18.112 19.000 0.092 0.000 0.818 31 A HN 1.012 nan 8.150 nan 0.000 0.443 32 A N -0.642 122.217 122.820 0.066 0.000 1.933 32 A HA -0.005 4.315 4.320 -0.000 0.000 0.218 32 A C 2.135 179.729 177.584 0.018 0.000 1.175 32 A CA 1.650 53.711 52.037 0.040 0.000 0.628 32 A CB -0.549 18.501 19.000 0.083 0.000 0.814 32 A HN 0.613 nan 8.150 nan 0.000 0.444 33 L N -0.198 121.034 121.223 0.015 0.000 2.056 33 L HA -0.091 4.249 4.340 -0.000 0.000 0.207 33 L C 2.332 179.170 176.870 -0.053 0.000 1.078 33 L CA 2.475 57.308 54.840 -0.011 0.000 0.749 33 L CB -0.402 41.652 42.059 -0.009 0.000 0.901 33 L HN 0.420 nan 8.230 nan 0.000 0.433 34 K N -1.679 118.669 120.400 -0.086 0.000 2.057 34 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 34 K C 1.400 177.788 176.600 -0.354 0.000 1.049 34 K CA 1.472 57.620 56.287 -0.232 0.000 0.931 34 K CB -0.093 32.228 32.500 -0.298 0.000 0.714 34 K HN 0.526 nan 8.250 nan 0.000 0.440 35 H N -1.410 117.620 119.070 -0.066 0.000 2.594 35 H HA 0.148 4.704 4.556 -0.000 0.000 0.279 35 H C 0.401 175.664 175.328 -0.108 0.000 1.042 35 H CA 0.606 56.601 56.048 -0.089 0.000 1.177 35 H CB 1.002 30.692 29.762 -0.120 0.000 1.524 35 H HN 0.472 nan 8.280 nan 0.000 0.537 36 G N 1.979 110.770 108.800 -0.014 0.000 2.314 36 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.292 36 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.292 36 G C 0.032 174.899 174.900 -0.055 0.000 1.059 36 G CA 0.069 45.152 45.100 -0.027 0.000 0.982 36 G HN 0.257 nan 8.290 nan 0.000 0.505 37 L N -0.524 120.647 121.223 -0.088 0.000 2.379 37 L HA 0.713 5.053 4.340 -0.000 0.000 0.269 37 L C 0.876 177.753 176.870 0.011 0.000 1.084 37 L CA -0.452 54.304 54.840 -0.140 0.000 0.802 37 L CB 1.724 43.607 42.059 -0.293 0.000 1.175 37 L HN 0.354 nan 8.230 nan 0.000 0.448 38 A N 4.312 127.189 122.820 0.095 0.000 2.511 38 A HA 0.695 5.015 4.320 -0.000 0.000 0.340 38 A C -0.621 177.020 177.584 0.095 0.000 1.396 38 A CA -0.352 51.723 52.037 0.064 0.000 0.887 38 A CB -0.072 18.931 19.000 0.005 0.000 1.145 38 A HN 0.593 nan 8.150 nan 0.000 0.497 39 L N 1.512 122.768 121.223 0.056 0.000 2.365 39 L HA 0.603 4.943 4.340 -0.000 0.000 0.273 39 L C 0.015 176.801 176.870 -0.140 0.000 1.000 39 L CA -0.412 54.394 54.840 -0.057 0.000 0.819 39 L CB 2.207 44.204 42.059 -0.103 0.000 1.284 39 L HN 0.757 nan 8.230 nan 0.000 0.418 40 E N 2.623 122.679 120.200 -0.241 0.000 2.199 40 E HA 0.490 4.840 4.350 -0.000 0.000 0.265 40 E C -1.791 174.648 176.600 -0.269 0.000 0.882 40 E CA -0.622 55.697 56.400 -0.134 0.000 0.759 40 E CB 1.532 31.224 29.700 -0.013 0.000 1.148 40 E HN 0.341 nan 8.360 nan 0.000 0.412 41 F N 2.737 122.751 119.950 0.107 0.000 2.444 41 F HA 0.341 4.868 4.527 -0.000 0.000 0.342 41 F C -0.112 175.724 175.800 0.060 0.000 1.121 41 F CA -0.768 57.291 58.000 0.098 0.000 0.997 41 F CB 1.422 40.465 39.000 0.073 0.000 1.130 41 F HN 0.262 nan 8.300 nan 0.000 0.454 42 D N 1.842 122.360 120.400 0.197 0.000 2.308 42 D HA 0.312 4.952 4.640 -0.000 0.000 0.242 42 D C -0.446 175.699 176.300 -0.258 0.000 1.059 42 D CA -0.311 53.666 54.000 -0.037 0.000 0.830 42 D CB 1.968 42.768 40.800 -0.000 0.000 1.161 42 D HN 0.342 nan 8.370 nan 0.000 0.494 43 T N 2.103 116.457 114.554 -0.333 0.000 2.795 43 T HA 0.466 4.816 4.350 -0.000 0.000 0.282 43 T C -0.209 174.146 174.700 -0.576 0.000 0.980 43 T CA -0.384 61.532 62.100 -0.307 0.000 1.012 43 T CB 0.337 69.121 68.868 -0.140 0.000 0.936 43 T HN 0.071 nan 8.240 nan 0.000 0.457 44 F N 1.115 120.891 119.950 -0.290 0.000 2.469 44 F HA 0.372 4.899 4.527 -0.000 0.000 0.332 44 F C 1.442 176.968 175.800 -0.457 0.000 1.103 44 F CA -0.895 56.791 58.000 -0.524 0.000 0.979 44 F CB 1.674 40.007 39.000 -1.112 0.000 1.137 44 F HN 0.622 nan 8.300 nan 0.000 0.463 45 E N 2.680 122.788 120.200 -0.154 0.000 2.474 45 E HA -0.019 4.331 4.350 -0.000 0.000 0.194 45 E C 0.178 176.816 176.600 0.063 0.000 1.041 45 E CA 0.043 56.442 56.400 -0.002 0.000 0.874 45 E CB 0.313 30.092 29.700 0.132 0.000 0.914 45 E HN 0.529 nan 8.360 nan 0.000 0.498 46 W N 0.167 121.451 121.300 -0.026 0.000 1.998 46 W HA 0.540 5.200 4.660 -0.000 0.000 0.441 46 W C 0.625 177.099 176.519 -0.074 0.000 1.859 46 W CA -0.422 56.736 57.345 -0.312 0.000 2.071 46 W CB -0.304 28.574 29.460 -0.970 0.000 1.474 46 W HN -0.070 nan 8.180 nan 0.000 0.734 47 A N 1.288 124.300 122.820 0.321 0.000 2.687 47 A HA -0.086 4.234 4.320 -0.000 0.000 0.299 47 A C 0.126 177.823 177.584 0.188 0.000 1.497 47 A CA 1.253 53.426 52.037 0.226 0.000 0.751 47 A CB -2.232 16.972 19.000 0.340 0.000 1.048 47 A HN 1.402 nan 8.150 nan 0.000 0.464 48 S N -2.736 113.079 115.700 0.191 0.000 2.556 48 S HA 0.580 5.050 4.470 -0.000 0.000 0.271 48 S C 0.740 175.456 174.600 0.192 0.000 1.135 48 S CA -0.186 58.100 58.200 0.144 0.000 0.858 48 S CB 1.310 64.573 63.200 0.104 0.000 1.114 48 S HN 0.966 nan 8.310 nan 0.000 0.468 49 C N 1.014 120.382 119.300 0.113 0.000 2.432 49 C HA 0.016 4.476 4.460 -0.000 0.000 0.280 49 C C 2.373 177.461 174.990 0.163 0.000 1.353 49 C CA 1.399 60.498 59.018 0.134 0.000 1.766 49 C CB -1.594 26.201 27.740 0.092 0.000 1.924 49 C HN 1.117 nan 8.230 nan 0.000 0.509 50 D N -0.417 120.038 120.400 0.091 0.000 2.104 50 D HA -0.222 4.418 4.640 -0.000 0.000 0.194 50 D C 1.908 178.321 176.300 0.188 0.000 0.994 50 D CA 1.370 55.420 54.000 0.084 0.000 0.830 50 D CB -0.284 40.534 40.800 0.030 0.000 0.959 50 D HN 0.592 nan 8.370 nan 0.000 0.452 51 Y N -0.719 119.686 120.300 0.176 0.000 2.224 51 Y HA -0.225 4.325 4.550 -0.000 0.000 0.289 51 Y C 2.008 178.078 175.900 0.283 0.000 1.146 51 Y CA 1.708 59.979 58.100 0.285 0.000 1.182 51 Y CB -0.524 38.126 38.460 0.317 0.000 0.983 51 Y HN 0.127 nan 8.280 nan 0.000 0.524 52 Y N 0.113 120.561 120.300 0.247 0.000 2.181 52 Y HA -0.271 4.279 4.550 -0.000 0.000 0.288 52 Y C 2.011 177.928 175.900 0.029 0.000 1.146 52 Y CA 1.948 60.128 58.100 0.134 0.000 1.164 52 Y CB -0.426 38.099 38.460 0.107 0.000 0.982 52 Y HN 0.101 nan 8.280 nan 0.000 0.515 53 L N -0.047 121.274 121.223 0.164 0.000 2.201 53 L HA -0.211 4.128 4.340 -0.000 0.000 0.212 53 L C 2.500 179.297 176.870 -0.122 0.000 1.105 53 L CA 1.565 56.431 54.840 0.043 0.000 0.775 53 L CB -0.454 41.649 42.059 0.073 0.000 0.913 53 L HN 0.342 nan 8.230 nan 0.000 0.440 54 Q N -1.040 118.634 119.800 -0.211 0.000 2.204 54 Q HA -0.096 4.244 4.340 -0.000 0.000 0.198 54 Q C 1.678 177.278 176.000 -0.667 0.000 0.946 54 Q CA 0.862 56.391 55.803 -0.458 0.000 0.859 54 Q CB 0.379 28.771 28.738 -0.576 0.000 0.946 54 Q HN 0.576 nan 8.270 nan 0.000 0.474 55 H N -2.520 116.334 119.070 -0.359 0.000 3.046 55 H HA 0.261 4.817 4.556 -0.000 0.000 0.262 55 H C 0.904 176.042 175.328 -0.316 0.000 1.044 55 H CA 0.707 56.544 56.048 -0.352 0.000 1.209 55 H CB 1.647 31.101 29.762 -0.514 0.000 1.507 55 H HN 0.461 nan 8.280 nan 0.000 0.507 56 G N 2.059 110.624 108.800 -0.392 0.000 2.159 56 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.256 56 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.256 56 G C 0.367 174.904 174.900 -0.606 0.000 0.977 56 G CA 0.851 45.592 45.100 -0.598 0.000 0.652 56 G HN 0.558 nan 8.290 nan 0.000 0.531 61 D N 0.381 120.761 120.400 -0.032 0.000 2.182 61 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 61 D C 0.902 177.162 176.300 -0.067 0.000 0.986 61 D CA 1.728 55.735 54.000 0.012 0.000 0.847 61 D CB -0.003 40.792 40.800 -0.009 0.000 0.942 61 D HN 0.614 nan 8.370 nan 0.000 0.467 62 D N 0.146 120.470 120.400 -0.127 0.000 2.395 62 D HA -0.075 4.565 4.640 -0.000 0.000 0.226 62 D C 1.919 178.068 176.300 -0.252 0.000 1.146 62 D CA -0.409 53.476 54.000 -0.191 0.000 0.830 62 D CB -1.108 39.631 40.800 -0.103 0.000 0.958 62 D HN 0.457 nan 8.370 nan 0.000 0.501 63 W N 0.904 122.026 121.300 -0.297 0.000 2.308 63 W HA -0.221 4.439 4.660 -0.000 0.000 0.301 63 W C 1.303 177.801 176.519 -0.036 0.000 1.220 63 W CA 1.377 58.495 57.345 -0.377 0.000 1.240 63 W CB -1.148 28.023 29.460 -0.482 0.000 1.142 63 W HN 0.107 nan 8.180 nan 0.000 0.521 64 A N 1.395 123.579 122.820 -1.060 0.000 1.898 64 A HA -0.189 4.131 4.320 -0.000 0.000 0.216 64 A C 2.014 179.533 177.584 -0.108 0.000 1.181 64 A CA 1.807 53.343 52.037 -0.835 0.000 0.620 64 A CB -0.934 17.296 19.000 -1.283 0.000 0.819 64 A HN 0.424 nan 8.150 nan 0.000 0.442 65 E N -0.296 119.813 120.200 -0.151 0.000 2.077 65 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 65 E C 2.322 178.979 176.600 0.094 0.000 0.989 65 E CA 1.412 57.807 56.400 -0.009 0.000 0.800 65 E CB -0.198 29.480 29.700 -0.036 0.000 0.746 65 E HN 0.701 nan 8.360 nan 0.000 0.452 66 Q N 0.203 120.075 119.800 0.121 0.000 2.050 66 Q HA -0.145 4.195 4.340 -0.000 0.000 0.202 66 Q C 2.338 178.565 176.000 0.378 0.000 0.980 66 Q CA 1.090 57.046 55.803 0.255 0.000 0.840 66 Q CB -0.050 28.849 28.738 0.270 0.000 0.898 66 Q HN 0.337 nan 8.270 nan 0.000 0.424 67 L N 0.259 121.704 121.223 0.370 0.000 2.270 67 L HA -0.075 4.265 4.340 -0.000 0.000 0.210 67 L C 2.326 179.425 176.870 0.382 0.000 1.104 67 L CA 0.541 55.636 54.840 0.426 0.000 0.804 67 L CB -0.256 42.074 42.059 0.451 0.000 0.937 67 L HN 0.128 nan 8.230 nan 0.000 0.450 68 K N 0.634 121.196 120.400 0.269 0.000 2.152 68 K HA -0.236 4.084 4.320 -0.000 0.000 0.206 68 K C 2.117 178.743 176.600 0.045 0.000 1.048 68 K CA 1.698 58.014 56.287 0.049 0.000 0.933 68 K CB -0.015 32.531 32.500 0.078 0.000 0.721 68 K HN 0.543 nan 8.250 nan 0.000 0.447 69 Q N -0.610 119.242 119.800 0.087 0.000 2.230 69 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 69 Q C 0.054 176.014 176.000 -0.067 0.000 0.963 69 Q CA 0.683 56.471 55.803 -0.026 0.000 0.866 69 Q CB -0.307 28.374 28.738 -0.095 0.000 0.931 69 Q HN 0.180 nan 8.270 nan 0.000 0.452 70 Y N 2.283 122.630 120.300 0.079 0.000 2.379 70 Y HA -0.018 4.532 4.550 -0.000 0.000 0.337 70 Y C 1.201 177.141 175.900 0.067 0.000 1.238 70 Y CA 0.108 58.264 58.100 0.094 0.000 1.405 70 Y CB 0.636 39.178 38.460 0.137 0.000 1.310 70 Y HN 0.044 nan 8.280 nan 0.000 0.569 71 D N 1.019 121.561 120.400 0.237 0.000 2.234 71 D HA 0.118 4.758 4.640 -0.000 0.000 0.205 71 D C 0.178 176.566 176.300 0.147 0.000 0.962 71 D CA 1.073 55.172 54.000 0.165 0.000 0.855 71 D CB 0.318 41.246 40.800 0.214 0.000 0.951 71 D HN 0.505 nan 8.370 nan 0.000 0.500 72 A N -0.054 122.881 122.820 0.191 0.000 2.608 72 A HA 0.590 4.910 4.320 -0.000 0.000 0.292 72 A C -1.516 176.203 177.584 0.226 0.000 1.066 72 A CA -0.651 51.522 52.037 0.227 0.000 0.676 72 A CB 1.047 20.180 19.000 0.221 0.000 1.277 72 A HN -0.008 nan 8.150 nan 0.000 0.413 73 I N 1.072 121.785 120.570 0.239 0.000 2.378 73 I HA 0.357 4.527 4.170 -0.000 0.000 0.291 73 I C -1.253 175.084 176.117 0.367 0.000 0.992 73 I CA -0.511 60.895 61.300 0.177 0.000 1.154 73 I CB 1.592 39.572 38.000 -0.033 0.000 1.315 73 I HN 0.627 nan 8.210 nan 0.000 0.448 74 Y N 7.543 127.961 120.300 0.196 0.000 2.402 74 Y HA 0.482 5.032 4.550 -0.000 0.000 0.332 74 Y C -1.373 174.654 175.900 0.212 0.000 0.960 74 Y CA -1.466 56.775 58.100 0.234 0.000 1.228 74 Y CB 0.923 39.526 38.460 0.239 0.000 1.120 74 Y HN 0.404 nan 8.280 nan 0.000 0.491 75 F N 4.591 124.499 119.950 -0.071 0.000 2.495 75 F HA 0.665 5.192 4.527 -0.000 0.000 0.327 75 F C 0.630 176.316 175.800 -0.190 0.000 1.103 75 F CA -0.395 57.539 58.000 -0.110 0.000 0.949 75 F CB 1.766 40.745 39.000 -0.034 0.000 1.142 75 F HN 0.536 nan 8.300 nan 0.000 0.457 76 G N 2.988 111.202 108.800 -0.978 0.000 2.583 76 G HA2 0.509 4.469 3.960 -0.000 0.000 0.215 76 G HA3 0.509 4.469 3.960 -0.000 0.000 0.215 76 G C -0.638 173.767 174.900 -0.824 0.000 1.481 76 G CA 0.443 45.099 45.100 -0.740 0.000 0.948 76 G HN 1.116 nan 8.290 nan 0.000 0.511 77 A N -2.193 120.096 122.820 -0.886 0.000 2.608 77 A HA 0.598 4.918 4.320 -0.000 0.000 0.292 77 A C -1.812 175.622 177.584 -0.250 0.000 1.066 77 A CA -0.218 51.563 52.037 -0.427 0.000 0.676 77 A CB 1.492 20.420 19.000 -0.121 0.000 1.277 77 A HN 1.368 nan 8.150 nan 0.000 0.413 78 V N 0.515 120.464 119.914 0.058 0.000 2.588 78 V HA 0.926 5.046 4.120 -0.000 0.000 0.304 78 V C -0.026 176.102 176.094 0.058 0.000 1.042 78 V CA 0.953 63.313 62.300 0.101 0.000 0.877 78 V CB 1.578 33.540 31.823 0.232 0.000 0.996 78 V HN 2.621 nan 8.190 nan 0.000 0.425 79 G N 5.414 114.255 108.800 0.069 0.000 2.249 79 G HA2 0.216 4.176 3.960 -0.000 0.000 0.252 79 G HA3 0.216 4.176 3.960 -0.000 0.000 0.252 79 G C -1.597 173.430 174.900 0.212 0.000 1.697 79 G CA -0.338 44.807 45.100 0.075 0.000 0.916 79 G HN 1.200 nan 8.290 nan 0.000 0.725 80 W N 5.705 126.955 121.300 -0.084 0.000 1.982 80 W HA 0.308 4.968 4.660 -0.000 0.000 0.299 80 W C -2.223 174.261 176.519 -0.058 0.000 1.011 80 W CA -1.702 55.601 57.345 -0.069 0.000 1.324 80 W CB 1.945 31.365 29.460 -0.067 0.000 1.372 80 W HN 0.516 nan 8.180 nan 0.000 0.323 81 P HA -0.171 nan 4.420 nan 0.000 0.223 81 P C 0.989 178.211 177.300 -0.130 0.000 1.144 81 P CA 1.398 64.413 63.100 -0.142 0.000 0.783 81 P CB 0.402 32.009 31.700 -0.156 0.000 0.771 82 D N -0.243 120.021 120.400 -0.226 0.000 2.218 82 D HA -0.112 4.528 4.640 -0.000 0.000 0.204 82 D C 1.841 178.182 176.300 0.068 0.000 0.976 82 D CA 1.155 55.102 54.000 -0.089 0.000 0.853 82 D CB 0.059 40.793 40.800 -0.110 0.000 0.939 82 D HN 0.199 nan 8.370 nan 0.000 0.481 83 K N -0.689 119.807 120.400 0.160 0.000 2.403 83 K HA 0.209 4.529 4.320 -0.000 0.000 0.199 83 K C -0.052 176.600 176.600 0.087 0.000 1.199 83 K CA 0.241 56.632 56.287 0.173 0.000 0.924 83 K CB 1.879 34.543 32.500 0.273 0.000 1.137 83 K HN -0.073 nan 8.250 nan 0.000 0.510 84 V N 3.561 123.493 119.914 0.030 0.000 2.638 84 V HA 0.288 4.408 4.120 -0.000 0.000 0.306 84 V C -2.662 173.345 176.094 -0.146 0.000 1.052 84 V CA -2.234 59.991 62.300 -0.124 0.000 0.885 84 V CB 1.990 33.646 31.823 -0.277 0.000 0.999 84 V HN -0.028 nan 8.190 nan 0.000 0.424 85 P HA 0.107 nan 4.420 nan 0.000 0.266 85 P C 0.247 177.420 177.300 -0.213 0.000 1.195 85 P CA 0.089 63.080 63.100 -0.181 0.000 0.768 85 P CB 0.644 32.181 31.700 -0.272 0.000 0.838 86 D N 0.901 121.255 120.400 -0.077 0.000 2.182 86 D HA -0.192 4.448 4.640 -0.000 0.000 0.201 86 D C 1.692 177.986 176.300 -0.009 0.000 0.986 86 D CA 1.449 55.423 54.000 -0.043 0.000 0.847 86 D CB -0.387 40.411 40.800 -0.003 0.000 0.942 86 D HN 0.626 nan 8.370 nan 0.000 0.467 87 H N -0.095 118.977 119.070 0.003 0.000 2.428 87 H HA 0.044 4.600 4.556 -0.000 0.000 0.296 87 H C 2.314 177.708 175.328 0.110 0.000 1.062 87 H CA 0.486 56.594 56.048 0.101 0.000 1.350 87 H CB -0.560 29.212 29.762 0.017 0.000 1.403 87 H HN 0.169 nan 8.280 nan 0.000 0.533 88 I N 1.948 122.209 120.570 -0.516 0.000 2.202 88 I HA -0.249 3.921 4.170 -0.000 0.000 0.242 88 I C 2.886 178.873 176.117 -0.216 0.000 1.091 88 I CA 1.452 62.539 61.300 -0.355 0.000 1.368 88 I CB -0.259 37.446 38.000 -0.493 0.000 1.058 88 I HN 0.347 nan 8.210 nan 0.000 0.410 89 S N 1.184 116.736 115.700 -0.247 0.000 2.356 89 S HA -0.197 4.273 4.470 -0.000 0.000 0.223 89 S C 2.010 176.524 174.600 -0.142 0.000 1.032 89 S CA 0.949 59.036 58.200 -0.189 0.000 1.005 89 S CB -0.883 62.228 63.200 -0.149 0.000 0.867 89 S HN 0.318 nan 8.310 nan 0.000 0.449 90 L N 0.018 121.168 121.223 -0.122 0.000 2.056 90 L HA 0.201 4.541 4.340 -0.000 0.000 0.207 90 L C 2.227 178.905 176.870 -0.321 0.000 1.078 90 L CA 1.487 56.195 54.840 -0.221 0.000 0.749 90 L CB -0.686 41.225 42.059 -0.247 0.000 0.901 90 L HN 0.390 nan 8.230 nan 0.000 0.433 91 W N -0.727 120.447 121.300 -0.209 0.000 2.467 91 W HA 0.052 4.712 4.660 -0.000 0.000 0.275 91 W C 2.304 178.675 176.519 -0.246 0.000 1.239 91 W CA 0.982 58.205 57.345 -0.202 0.000 1.266 91 W CB -0.537 28.847 29.460 -0.128 0.000 1.112 91 W HN 0.242 nan 8.180 nan 0.000 0.576 92 G N -1.091 107.672 108.800 -0.063 0.000 2.813 92 G HA2 0.019 3.979 3.960 -0.000 0.000 0.209 92 G HA3 0.019 3.979 3.960 -0.000 0.000 0.209 92 G C 1.101 175.774 174.900 -0.379 0.000 1.150 92 G CA 1.108 46.120 45.100 -0.147 0.000 0.785 92 G HN 0.267 nan 8.290 nan 0.000 0.535 93 S N -0.586 114.802 115.700 -0.521 0.000 3.669 93 S HA 0.199 4.669 4.470 -0.000 0.000 0.171 93 S C 1.701 175.519 174.600 -1.303 0.000 0.855 93 S CA 0.419 58.093 58.200 -0.877 0.000 1.037 93 S CB -0.341 62.553 63.200 -0.510 0.000 1.477 93 S HN 0.085 nan 8.310 nan 0.000 0.854 94 L N 1.508 122.163 121.223 -0.947 0.000 2.043 94 L HA 0.109 4.449 4.340 -0.000 0.000 0.212 94 L C 2.181 178.651 176.870 -0.666 0.000 1.075 94 L CA 1.677 56.011 54.840 -0.844 0.000 0.752 94 L CB -1.102 40.626 42.059 -0.552 0.000 0.891 94 L HN 0.466 nan 8.230 nan 0.000 0.432 95 L N -0.532 120.305 121.223 -0.643 0.000 2.131 95 L HA -0.177 4.163 4.340 -0.000 0.000 0.210 95 L C 2.470 179.051 176.870 -0.481 0.000 1.092 95 L CA 1.563 56.040 54.840 -0.606 0.000 0.759 95 L CB -0.958 40.542 42.059 -0.931 0.000 0.903 95 L HN 0.309 nan 8.230 nan 0.000 0.435 96 K N -1.581 118.476 120.400 -0.571 0.000 2.057 96 K HA -0.134 4.186 4.320 -0.000 0.000 0.206 96 K C 2.076 178.433 176.600 -0.406 0.000 1.050 96 K CA 1.025 57.024 56.287 -0.479 0.000 0.935 96 K CB -0.217 31.870 32.500 -0.688 0.000 0.715 96 K HN 0.082 nan 8.250 nan 0.000 0.439 97 F N 1.532 121.127 119.950 -0.593 0.000 2.069 97 F HA -0.161 4.366 4.527 -0.000 0.000 0.298 97 F C 2.327 177.943 175.800 -0.307 0.000 1.113 97 F CA 1.263 58.961 58.000 -0.504 0.000 1.214 97 F CB -0.925 37.801 39.000 -0.455 0.000 0.978 97 F HN -0.046 nan 8.300 nan 0.000 0.474 98 R N -0.149 120.297 120.500 -0.090 0.000 2.091 98 R HA -0.134 4.206 4.340 -0.000 0.000 0.238 98 R C 2.317 178.576 176.300 -0.069 0.000 1.136 98 R CA 1.576 57.620 56.100 -0.094 0.000 0.959 98 R CB -0.287 29.917 30.300 -0.160 0.000 0.856 98 R HN 0.298 nan 8.270 nan 0.000 0.437 99 R N 0.139 120.577 120.500 -0.103 0.000 2.090 99 R HA 0.001 4.341 4.340 -0.000 0.000 0.219 99 R C 2.005 178.269 176.300 -0.059 0.000 1.100 99 R CA 0.846 56.910 56.100 -0.062 0.000 0.991 99 R CB 0.029 30.291 30.300 -0.063 0.000 0.893 99 R HN 0.270 nan 8.270 nan 0.000 0.443 100 E N -0.080 120.068 120.200 -0.088 0.000 2.274 100 E HA -0.075 4.275 4.350 -0.000 0.000 0.194 100 E C 0.586 177.002 176.600 -0.307 0.000 0.996 100 E CA 0.630 56.948 56.400 -0.137 0.000 0.840 100 E CB 0.206 29.884 29.700 -0.036 0.000 0.772 100 E HN 0.187 nan 8.360 nan 0.000 0.491 101 F N 0.706 120.445 119.950 -0.353 0.000 2.660 101 F HA 0.116 4.643 4.527 -0.000 0.000 0.302 101 F C 0.304 175.913 175.800 -0.320 0.000 1.103 101 F CA -0.550 57.059 58.000 -0.650 0.000 1.340 101 F CB -0.325 38.569 39.000 -0.177 0.000 1.048 101 F HN -0.154 nan 8.300 nan 0.000 0.551 102 D N 1.562 121.957 120.400 -0.009 0.000 2.692 102 D HA -0.256 4.384 4.640 -0.000 0.000 0.233 102 D C 0.145 176.566 176.300 0.202 0.000 1.172 102 D CA 0.529 54.627 54.000 0.163 0.000 0.636 102 D CB -0.898 40.076 40.800 0.290 0.000 1.028 102 D HN 0.419 nan 8.370 nan 0.000 0.419 103 Q N 0.304 120.146 119.800 0.071 0.000 3.181 103 Q HA 0.097 4.437 4.340 -0.000 0.000 0.293 103 Q C 0.968 176.893 176.000 -0.126 0.000 1.406 103 Q CA -0.393 55.361 55.803 -0.082 0.000 1.026 103 Q CB -0.155 28.516 28.738 -0.113 0.000 1.630 103 Q HN 0.670 nan 8.270 nan 0.000 0.553 104 Y N -1.986 118.275 120.300 -0.064 0.000 2.509 104 Y HA 0.124 4.674 4.550 -0.000 0.000 0.293 104 Y C 0.355 176.188 175.900 -0.112 0.000 1.133 104 Y CA -0.247 57.814 58.100 -0.065 0.000 1.283 104 Y CB 0.237 38.686 38.460 -0.018 0.000 1.001 104 Y HN -0.021 nan 8.280 nan 0.000 0.555 105 V N 3.165 122.777 119.914 -0.503 0.000 2.350 105 V HA 0.170 4.290 4.120 -0.000 0.000 0.276 105 V C -0.530 175.345 176.094 -0.364 0.000 1.028 105 V CA -0.818 61.202 62.300 -0.467 0.000 0.860 105 V CB 0.895 32.171 31.823 -0.912 0.000 0.990 105 V HN 0.336 nan 8.190 nan 0.000 0.453 106 N N 5.620 124.192 118.700 -0.214 0.000 2.546 106 N HA 0.328 5.068 4.740 -0.000 0.000 0.238 106 N C -0.869 174.563 175.510 -0.129 0.000 0.984 106 N CA -0.468 52.474 53.050 -0.179 0.000 0.935 106 N CB 0.803 39.221 38.487 -0.116 0.000 1.122 106 N HN 0.418 nan 8.380 nan 0.000 0.510 107 I N 3.534 124.013 120.570 -0.152 0.000 2.325 107 I HA 0.284 4.454 4.170 -0.000 0.000 0.291 107 I C 0.369 176.438 176.117 -0.080 0.000 1.019 107 I CA -0.284 60.971 61.300 -0.074 0.000 1.302 107 I CB 0.579 38.554 38.000 -0.040 0.000 1.401 107 I HN 0.288 nan 8.210 nan 0.000 0.485 108 R N 7.437 127.902 120.500 -0.059 0.000 2.545 108 R HA 0.335 4.675 4.340 -0.000 0.000 0.289 108 R C -2.604 173.614 176.300 -0.137 0.000 1.327 108 R CA -1.471 54.563 56.100 -0.111 0.000 1.040 108 R CB 1.955 32.215 30.300 -0.068 0.000 1.176 108 R HN 0.354 nan 8.270 nan 0.000 0.518 109 P HA 0.139 nan 4.420 nan 0.000 0.279 109 P C -0.476 176.622 177.300 -0.337 0.000 1.239 109 P CA -0.306 62.655 63.100 -0.233 0.000 0.789 109 P CB 1.532 33.124 31.700 -0.181 0.000 0.933 110 V N 4.456 124.115 119.914 -0.426 0.000 2.487 110 V HA 0.566 4.686 4.120 -0.000 0.000 0.298 110 V C 0.280 176.114 176.094 -0.433 0.000 1.028 110 V CA -0.469 61.505 62.300 -0.544 0.000 0.860 110 V CB 1.463 32.605 31.823 -1.134 0.000 0.991 110 V HN 0.580 nan 8.190 nan 0.000 0.427 111 R N 3.467 123.826 120.500 -0.235 0.000 2.535 111 R HA 0.590 4.930 4.340 -0.000 0.000 0.274 111 R C -1.954 174.167 176.300 -0.299 0.000 1.090 111 R CA -0.823 55.103 56.100 -0.290 0.000 0.930 111 R CB 1.921 31.992 30.300 -0.380 0.000 1.223 111 R HN 0.619 nan 8.270 nan 0.000 0.441 112 L N 4.928 125.999 121.223 -0.253 0.000 2.260 112 L HA 0.476 4.816 4.340 -0.000 0.000 0.289 112 L C -1.442 175.303 176.870 -0.209 0.000 1.057 112 L CA 0.199 54.956 54.840 -0.138 0.000 0.811 112 L CB 0.388 42.421 42.059 -0.044 0.000 1.184 112 L HN 0.461 nan 8.230 nan 0.000 0.429 113 F N 5.660 125.623 119.950 0.021 0.000 2.371 113 F HA 0.525 5.052 4.527 -0.000 0.000 0.329 113 F C -1.640 174.159 175.800 -0.001 0.000 1.107 113 F CA -1.997 56.001 58.000 -0.004 0.000 1.137 113 F CB 0.057 39.041 39.000 -0.027 0.000 1.214 113 F HN 0.464 nan 8.300 nan 0.000 0.536 114 P HA 0.198 nan 4.420 nan 0.000 0.268 114 P C 0.490 177.847 177.300 0.095 0.000 1.204 114 P CA 0.754 63.920 63.100 0.109 0.000 0.768 114 P CB 0.544 32.292 31.700 0.081 0.000 0.842 115 G N 1.081 109.921 108.800 0.066 0.000 2.176 115 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.232 115 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.232 115 G C -0.097 174.835 174.900 0.054 0.000 0.986 115 G CA -0.208 44.919 45.100 0.047 0.000 0.643 115 G HN 0.516 nan 8.290 nan 0.000 0.522 116 V N 2.656 122.618 119.914 0.080 0.000 2.407 116 V HA 0.522 4.642 4.120 -0.000 0.000 0.278 116 V C -1.407 174.724 176.094 0.063 0.000 1.037 116 V CA -1.534 60.815 62.300 0.082 0.000 0.900 116 V CB 1.461 33.360 31.823 0.126 0.000 0.983 116 V HN 0.243 nan 8.190 nan 0.000 0.459 117 P HA 0.113 nan 4.420 nan 0.000 0.269 117 P C -0.085 177.245 177.300 0.049 0.000 1.263 117 P CA -0.134 62.992 63.100 0.044 0.000 0.813 117 P CB 0.317 32.039 31.700 0.036 0.000 0.868 118 C N 3.351 122.679 119.300 0.047 0.000 2.662 118 C HA 0.308 4.768 4.460 -0.000 0.000 0.420 118 C C 2.130 177.148 174.990 0.047 0.000 1.314 118 C CA 0.355 59.403 59.018 0.049 0.000 1.963 118 C CB -0.740 27.027 27.740 0.044 0.000 2.686 118 C HN 0.767 nan 8.230 nan 0.000 0.609 119 A N 5.159 128.010 122.820 0.052 0.000 2.066 119 A HA 0.167 4.487 4.320 -0.000 0.000 0.218 119 A C 0.803 178.416 177.584 0.049 0.000 1.157 119 A CA 0.857 52.924 52.037 0.050 0.000 0.670 119 A CB -0.286 18.748 19.000 0.057 0.000 0.804 119 A HN 0.825 nan 8.150 nan 0.000 0.453 120 L N 0.124 121.378 121.223 0.052 0.000 2.312 120 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 120 L C 0.582 177.477 176.870 0.040 0.000 1.070 120 L CA -0.767 54.103 54.840 0.050 0.000 0.805 120 L CB 1.335 43.429 42.059 0.059 0.000 1.174 120 L HN 0.196 nan 8.230 nan 0.000 0.434 121 A N 2.322 125.163 122.820 0.036 0.000 2.477 121 A HA 0.218 4.538 4.320 -0.000 0.000 0.246 121 A C 0.547 178.147 177.584 0.027 0.000 1.078 121 A CA -0.201 51.853 52.037 0.029 0.000 0.770 121 A CB -0.339 18.676 19.000 0.025 0.000 1.011 121 A HN 0.927 nan 8.150 nan 0.000 0.494 122 N N -0.455 118.259 118.700 0.023 0.000 2.705 122 N HA -0.162 4.578 4.740 -0.000 0.000 0.255 122 N C -0.702 174.821 175.510 0.021 0.000 1.008 122 N CA 1.274 54.336 53.050 0.020 0.000 0.742 122 N CB -0.915 37.581 38.487 0.016 0.000 0.906 122 N HN 0.643 nan 8.380 nan 0.000 0.541 123 R N 0.963 121.478 120.500 0.025 0.000 2.494 123 R HA 0.435 4.775 4.340 -0.000 0.000 0.305 123 R C -0.003 176.311 176.300 0.023 0.000 0.959 123 R CA -0.791 55.325 56.100 0.026 0.000 0.864 123 R CB 0.973 31.293 30.300 0.034 0.000 1.159 123 R HN 0.161 nan 8.270 nan 0.000 0.446 124 K N 1.604 122.016 120.400 0.019 0.000 2.238 124 K HA 0.410 4.730 4.320 -0.000 0.000 0.239 124 K C -0.618 175.990 176.600 0.013 0.000 0.987 124 K CA -0.767 55.530 56.287 0.017 0.000 0.857 124 K CB 1.114 33.622 32.500 0.013 0.000 1.154 124 K HN 0.221 nan 8.250 nan 0.000 0.439 125 V N 1.162 121.084 119.914 0.012 0.000 2.557 125 V HA 0.180 4.300 4.120 -0.000 0.000 0.301 125 V C 1.502 177.595 176.094 -0.001 0.000 1.026 125 V CA 1.747 64.048 62.300 0.003 0.000 1.137 125 V CB -0.356 31.474 31.823 0.011 0.000 0.917 125 V HN 1.148 nan 8.190 nan 0.000 0.484 126 G N 3.707 112.500 108.800 -0.011 0.000 2.307 126 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.210 126 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.210 126 G C 0.546 175.451 174.900 0.009 0.000 1.005 126 G CA 0.245 45.343 45.100 -0.002 0.000 0.634 126 G HN 0.633 nan 8.290 nan 0.000 0.496 127 D N 0.506 120.914 120.400 0.013 0.000 2.224 127 D HA 0.134 4.774 4.640 -0.000 0.000 0.205 127 D C 1.275 177.612 176.300 0.062 0.000 0.965 127 D CA 0.861 54.878 54.000 0.028 0.000 0.852 127 D CB 0.168 40.983 40.800 0.026 0.000 0.947 127 D HN 0.528 nan 8.370 nan 0.000 0.494 128 I N 0.913 121.511 120.570 0.047 0.000 2.428 128 I HA 0.222 4.392 4.170 -0.000 0.000 0.279 128 I C -0.735 175.374 176.117 -0.013 0.000 1.040 128 I CA -0.442 60.901 61.300 0.071 0.000 1.171 128 I CB 1.236 39.252 38.000 0.027 0.000 1.312 128 I HN -0.324 nan 8.210 nan 0.000 0.470 129 D N 7.420 127.866 120.400 0.076 0.000 2.445 129 D HA 0.331 4.971 4.640 -0.000 0.000 0.236 129 D C -1.133 175.253 176.300 0.144 0.000 1.315 129 D CA -0.120 53.881 54.000 0.001 0.000 0.924 129 D CB 0.764 41.568 40.800 0.007 0.000 1.447 129 D HN 0.270 nan 8.370 nan 0.000 0.532 130 F N 0.490 120.435 119.950 -0.009 0.000 2.754 130 F HA 0.803 5.330 4.527 -0.000 0.000 0.320 130 F C -1.701 174.110 175.800 0.019 0.000 1.156 130 F CA -1.286 56.725 58.000 0.019 0.000 0.950 130 F CB 1.238 40.254 39.000 0.027 0.000 1.388 130 F HN -0.075 nan 8.300 nan 0.000 0.485 131 V N 2.140 122.221 119.914 0.278 0.000 2.577 131 V HA 0.672 4.792 4.120 -0.000 0.000 0.303 131 V C -1.440 174.808 176.094 0.257 0.000 1.042 131 V CA -0.777 61.615 62.300 0.153 0.000 0.872 131 V CB 1.885 33.777 31.823 0.115 0.000 0.998 131 V HN 0.809 nan 8.190 nan 0.000 0.423 132 V N 7.394 127.427 119.914 0.198 0.000 2.432 132 V HA 0.348 4.468 4.120 -0.000 0.000 0.271 132 V C 0.044 176.217 176.094 0.132 0.000 1.046 132 V CA -0.273 62.152 62.300 0.208 0.000 0.945 132 V CB 1.493 33.437 31.823 0.202 0.000 0.992 132 V HN 0.659 nan 8.190 nan 0.000 0.471 133 V N 6.753 126.756 119.914 0.149 0.000 2.311 133 V HA 0.421 4.541 4.120 -0.000 0.000 0.275 133 V C 0.317 176.489 176.094 0.131 0.000 1.022 133 V CA -0.527 61.850 62.300 0.130 0.000 0.830 133 V CB 0.971 32.899 31.823 0.175 0.000 1.012 133 V HN 0.844 nan 8.190 nan 0.000 0.452 134 R N 3.694 124.237 120.500 0.073 0.000 2.338 134 R HA 0.329 4.669 4.340 -0.000 0.000 0.317 134 R C -0.082 176.254 176.300 0.060 0.000 0.968 134 R CA -0.623 55.517 56.100 0.067 0.000 0.849 134 R CB 1.183 31.496 30.300 0.022 0.000 1.128 134 R HN 0.652 nan 8.270 nan 0.000 0.448 135 E N 2.972 123.242 120.200 0.116 0.000 2.415 135 E HA -0.087 4.263 4.350 -0.000 0.000 0.263 135 E C -0.542 176.070 176.600 0.021 0.000 0.995 135 E CA 0.407 56.881 56.400 0.123 0.000 0.915 135 E CB 0.871 30.702 29.700 0.218 0.000 0.951 135 E HN 0.606 nan 8.360 nan 0.000 0.449 136 N N 1.630 120.345 118.700 0.025 0.000 2.159 136 N HA 0.013 4.752 4.740 -0.000 0.000 0.217 136 N C 0.482 175.974 175.510 -0.030 0.000 1.223 136 N CA 0.664 53.698 53.050 -0.026 0.000 0.896 136 N CB 0.656 39.107 38.487 -0.060 0.000 1.064 136 N HN 0.483 nan 8.380 nan 0.000 0.518 137 T N -3.877 110.674 114.554 -0.005 0.000 2.958 137 T HA 0.236 4.586 4.350 -0.000 0.000 0.256 137 T C 0.578 175.254 174.700 -0.041 0.000 0.983 137 T CA -0.148 61.944 62.100 -0.013 0.000 0.924 137 T CB 0.529 69.420 68.868 0.039 0.000 1.136 137 T HN 0.297 nan 8.240 nan 0.000 0.506 138 E N 0.262 120.407 120.200 -0.092 0.000 2.334 138 E HA 0.657 5.007 4.350 -0.000 0.000 0.200 138 E C 0.691 177.083 176.600 -0.346 0.000 0.855 138 E CA -0.896 55.400 56.400 -0.175 0.000 0.882 138 E CB 0.077 29.667 29.700 -0.184 0.000 1.993 138 E HN 0.327 nan 8.360 nan 0.000 0.412 139 G N 0.669 109.056 108.800 -0.688 0.000 2.498 139 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.251 139 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.251 139 G C 0.421 175.029 174.900 -0.487 0.000 1.170 139 G CA 0.513 44.945 45.100 -1.113 0.000 0.944 139 G HN 0.553 nan 8.290 nan 0.000 0.567 140 E N -0.248 119.742 120.200 -0.350 0.000 2.208 140 E HA 0.124 4.474 4.350 -0.000 0.000 0.193 140 E C 0.597 177.244 176.600 0.079 0.000 0.988 140 E CA 0.791 57.108 56.400 -0.137 0.000 0.828 140 E CB -0.008 29.567 29.700 -0.210 0.000 0.763 140 E HN 0.376 nan 8.360 nan 0.000 0.478 141 Y N 0.938 121.219 120.300 -0.032 0.000 2.584 141 Y HA 0.398 4.948 4.550 -0.000 0.000 0.351 141 Y C 0.268 176.329 175.900 0.268 0.000 1.030 141 Y CA -1.026 57.136 58.100 0.103 0.000 1.332 141 Y CB 0.272 38.729 38.460 -0.006 0.000 1.148 141 Y HN -0.202 nan 8.280 nan 0.000 0.528 142 S N 1.089 117.087 115.700 0.497 0.000 2.537 142 S HA 0.477 4.947 4.470 -0.000 0.000 0.270 142 S C 0.040 174.536 174.600 -0.172 0.000 1.142 142 S CA -0.319 58.024 58.200 0.239 0.000 0.870 142 S CB 1.053 64.302 63.200 0.082 0.000 1.112 142 S HN 0.491 nan 8.310 nan 0.000 0.466 143 S N 3.164 118.558 115.700 -0.511 0.000 2.602 143 S HA 0.406 4.876 4.470 -0.000 0.000 0.240 143 S C -0.015 174.391 174.600 -0.324 0.000 0.992 143 S CA -0.526 57.279 58.200 -0.659 0.000 0.971 143 S CB -0.635 61.939 63.200 -1.043 0.000 0.855 143 S HN 0.594 nan 8.310 nan 0.000 0.481 144 L N 2.018 123.127 121.223 -0.190 0.000 2.292 144 L HA 0.746 5.086 4.340 -0.000 0.000 0.284 144 L C 1.055 177.863 176.870 -0.104 0.000 1.065 144 L CA 0.191 54.960 54.840 -0.120 0.000 0.806 144 L CB 0.768 42.786 42.059 -0.068 0.000 1.175 144 L HN 0.532 nan 8.230 nan 0.000 0.431 145 G N 1.866 110.608 108.800 -0.097 0.000 2.250 145 G HA2 0.386 4.346 3.960 -0.000 0.000 0.189 145 G HA3 0.386 4.346 3.960 -0.000 0.000 0.189 145 G C -0.352 174.488 174.900 -0.100 0.000 1.298 145 G CA 0.017 45.065 45.100 -0.086 0.000 1.246 145 G HN 1.203 nan 8.290 nan 0.000 0.513 146 G N -1.299 107.441 108.800 -0.101 0.000 2.350 146 G HA2 0.550 4.510 3.960 -0.000 0.000 0.276 146 G HA3 0.550 4.510 3.960 -0.000 0.000 0.276 146 G C -1.058 173.780 174.900 -0.103 0.000 1.313 146 G CA 0.330 45.365 45.100 -0.108 0.000 0.903 146 G HN 1.811 nan 8.290 nan 0.000 0.490 150 E N 1.786 122.025 120.200 0.065 0.000 2.442 150 E HA 0.064 4.414 4.350 -0.000 0.000 0.262 150 E C 0.559 177.190 176.600 0.050 0.000 1.004 150 E CA 0.792 57.215 56.400 0.037 0.000 0.928 150 E CB 0.284 29.982 29.700 -0.003 0.000 0.937 150 E HN 0.383 nan 8.360 nan 0.000 0.446 151 N N 1.450 120.173 118.700 0.037 0.000 2.782 151 N HA -0.172 4.568 4.740 -0.000 0.000 0.251 151 N C -0.697 174.834 175.510 0.035 0.000 1.101 151 N CA 1.488 54.556 53.050 0.029 0.000 0.764 151 N CB -1.922 36.578 38.487 0.021 0.000 1.122 151 N HN 0.671 nan 8.380 nan 0.000 0.561 152 T N -4.563 110.021 114.554 0.050 0.000 2.907 152 T HA 0.457 4.807 4.350 -0.000 0.000 0.290 152 T C 0.959 175.676 174.700 0.028 0.000 1.066 152 T CA -0.622 61.500 62.100 0.038 0.000 1.012 152 T CB 2.632 71.528 68.868 0.047 0.000 1.184 152 T HN 0.033 nan 8.240 nan 0.000 0.522 153 E N 0.089 120.291 120.200 0.004 0.000 2.209 153 E HA -0.150 4.200 4.350 -0.000 0.000 0.196 153 E C 1.131 177.726 176.600 -0.008 0.000 0.993 153 E CA 1.016 57.413 56.400 -0.006 0.000 0.819 153 E CB -0.058 29.629 29.700 -0.021 0.000 0.745 153 E HN 0.521 nan 8.360 nan 0.000 0.477 154 N N 1.223 119.911 118.700 -0.021 0.000 2.398 154 N HA -0.055 4.685 4.740 -0.000 0.000 0.188 154 N C -0.289 175.295 175.510 0.123 0.000 1.122 154 N CA 0.163 53.186 53.050 -0.045 0.000 0.866 154 N CB 0.143 38.460 38.487 -0.284 0.000 0.970 154 N HN 0.270 nan 8.380 nan 0.000 0.462 155 E N 1.078 121.360 120.200 0.136 0.000 2.652 155 E HA -0.016 4.334 4.350 -0.000 0.000 0.255 155 E C -0.565 176.114 176.600 0.131 0.000 0.952 155 E CA 0.460 56.953 56.400 0.156 0.000 0.947 155 E CB 0.293 30.040 29.700 0.078 0.000 0.912 155 E HN 0.164 nan 8.360 nan 0.000 0.489 156 I N 4.149 124.801 120.570 0.137 0.000 2.608 156 I HA 0.310 4.480 4.170 -0.000 0.000 0.295 156 I C -0.825 175.296 176.117 0.007 0.000 1.049 156 I CA -1.049 60.298 61.300 0.079 0.000 1.063 156 I CB 2.108 40.178 38.000 0.117 0.000 1.248 156 I HN 0.217 nan 8.210 nan 0.000 0.424 157 V N 6.648 126.559 119.914 -0.005 0.000 2.487 157 V HA 0.517 4.637 4.120 -0.000 0.000 0.298 157 V C -0.363 175.712 176.094 -0.031 0.000 1.028 157 V CA -0.445 61.835 62.300 -0.033 0.000 0.860 157 V CB 2.006 33.806 31.823 -0.038 0.000 0.991 157 V HN 0.444 nan 8.190 nan 0.000 0.427 158 I N 4.197 124.740 120.570 -0.046 0.000 2.433 158 I HA 0.611 4.780 4.170 -0.000 0.000 0.292 158 I C -0.512 175.576 176.117 -0.048 0.000 1.001 158 I CA -0.544 60.733 61.300 -0.038 0.000 1.119 158 I CB 1.983 39.959 38.000 -0.040 0.000 1.289 158 I HN 0.579 nan 8.210 nan 0.000 0.438 159 Q N 5.506 125.287 119.800 -0.032 0.000 2.292 159 Q HA 0.369 4.709 4.340 -0.000 0.000 0.270 159 Q C -1.500 174.493 176.000 -0.013 0.000 1.024 159 Q CA -0.546 55.237 55.803 -0.032 0.000 0.768 159 Q CB 1.619 30.343 28.738 -0.022 0.000 1.250 159 Q HN 0.433 nan 8.270 nan 0.000 0.447 160 E N 1.801 121.990 120.200 -0.018 0.000 2.249 160 E HA 0.436 4.786 4.350 -0.000 0.000 0.280 160 E C -0.800 175.808 176.600 0.014 0.000 1.016 160 E CA -0.399 56.000 56.400 -0.002 0.000 0.830 160 E CB 1.583 31.275 29.700 -0.014 0.000 1.081 160 E HN 0.660 nan 8.360 nan 0.000 0.395 161 S N 2.664 118.388 115.700 0.040 0.000 2.473 161 S HA 0.615 5.085 4.470 -0.000 0.000 0.307 161 S C -0.155 174.486 174.600 0.068 0.000 1.094 161 S CA -0.925 57.302 58.200 0.044 0.000 1.070 161 S CB 0.977 64.243 63.200 0.110 0.000 1.019 161 S HN 0.343 nan 8.310 nan 0.000 0.480 162 I N 3.188 123.724 120.570 -0.056 0.000 2.406 162 I HA 0.460 4.630 4.170 -0.000 0.000 0.290 162 I C -1.246 174.764 176.117 -0.179 0.000 0.999 162 I CA -0.557 60.727 61.300 -0.026 0.000 1.124 162 I CB 1.185 39.162 38.000 -0.038 0.000 1.289 162 I HN 0.687 nan 8.210 nan 0.000 0.441 163 F N 3.474 123.435 119.950 0.019 0.000 2.520 163 F HA 0.479 5.006 4.527 -0.000 0.000 0.322 163 F C 0.641 176.465 175.800 0.040 0.000 1.103 163 F CA -0.653 57.397 58.000 0.083 0.000 0.926 163 F CB 2.345 41.456 39.000 0.185 0.000 1.154 163 F HN 0.407 nan 8.300 nan 0.000 0.453 164 T N -0.926 113.767 114.554 0.233 0.000 2.912 164 T HA 0.373 4.723 4.350 -0.000 0.000 0.288 164 T C 0.904 175.750 174.700 0.243 0.000 1.030 164 T CA -0.919 61.273 62.100 0.153 0.000 1.020 164 T CB 2.135 71.046 68.868 0.072 0.000 1.056 164 T HN 0.743 nan 8.240 nan 0.000 0.480 165 R N 0.701 121.335 120.500 0.223 0.000 2.091 165 R HA -0.094 4.246 4.340 -0.000 0.000 0.238 165 R C 2.411 178.763 176.300 0.088 0.000 1.136 165 R CA 1.392 57.624 56.100 0.220 0.000 0.959 165 R CB -0.160 30.245 30.300 0.175 0.000 0.856 165 R HN 0.707 nan 8.270 nan 0.000 0.437 166 R N -0.783 119.746 120.500 0.049 0.000 2.083 166 R HA -0.109 4.231 4.340 -0.000 0.000 0.237 166 R C 2.387 178.659 176.300 -0.047 0.000 1.137 166 R CA 1.570 57.662 56.100 -0.013 0.000 0.951 166 R CB -0.589 29.698 30.300 -0.022 0.000 0.851 166 R HN 0.420 nan 8.270 nan 0.000 0.434 167 G N 0.106 108.904 108.800 -0.004 0.000 2.402 167 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.216 167 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.216 167 G C 1.470 176.397 174.900 0.044 0.000 1.162 167 G CA 0.502 45.596 45.100 -0.009 0.000 0.777 167 G HN 0.120 nan 8.290 nan 0.000 0.539 168 V N 1.261 121.236 119.914 0.102 0.000 2.307 168 V HA -0.117 4.003 4.120 -0.000 0.000 0.245 168 V C 2.559 178.573 176.094 -0.133 0.000 1.045 168 V CA 2.098 64.413 62.300 0.024 0.000 1.024 168 V CB -0.403 31.463 31.823 0.072 0.000 0.651 168 V HN 0.223 nan 8.190 nan 0.000 0.449 169 D N 0.323 120.665 120.400 -0.097 0.000 2.117 169 D HA -0.181 4.459 4.640 -0.000 0.000 0.197 169 D C 2.334 178.599 176.300 -0.059 0.000 0.987 169 D CA 1.570 55.505 54.000 -0.109 0.000 0.829 169 D CB -0.303 40.448 40.800 -0.081 0.000 0.961 169 D HN 0.573 nan 8.370 nan 0.000 0.460 170 R N 0.315 120.780 120.500 -0.058 0.000 2.092 170 R HA -0.039 4.301 4.340 -0.000 0.000 0.231 170 R C 2.173 178.568 176.300 0.159 0.000 1.119 170 R CA 0.793 56.882 56.100 -0.019 0.000 0.970 170 R CB -0.640 29.485 30.300 -0.291 0.000 0.864 170 R HN 0.140 nan 8.270 nan 0.000 0.440 171 I N 1.470 122.122 120.570 0.138 0.000 2.353 171 I HA -0.119 4.051 4.170 -0.000 0.000 0.248 171 I C 2.093 178.317 176.117 0.177 0.000 1.119 171 I CA 1.081 62.515 61.300 0.224 0.000 1.417 171 I CB -0.019 38.124 38.000 0.237 0.000 1.078 171 I HN 0.165 nan 8.210 nan 0.000 0.421 172 L N 0.123 121.370 121.223 0.040 0.000 2.046 172 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 172 L C 2.556 179.522 176.870 0.159 0.000 1.077 172 L CA 1.589 56.454 54.840 0.041 0.000 0.747 172 L CB -0.708 41.256 42.059 -0.158 0.000 0.896 172 L HN 0.208 nan 8.230 nan 0.000 0.432 173 K N -0.515 119.954 120.400 0.115 0.000 2.026 173 K HA -0.267 4.053 4.320 -0.000 0.000 0.208 173 K C 2.281 178.984 176.600 0.171 0.000 1.048 173 K CA 1.698 58.071 56.287 0.143 0.000 0.929 173 K CB -0.293 32.287 32.500 0.133 0.000 0.713 173 K HN 0.138 nan 8.250 nan 0.000 0.439 174 Y N 0.652 121.025 120.300 0.122 0.000 2.181 174 Y HA -0.250 4.300 4.550 -0.000 0.000 0.288 174 Y C 2.040 177.975 175.900 0.058 0.000 1.146 174 Y CA 1.730 59.896 58.100 0.111 0.000 1.164 174 Y CB -0.229 38.313 38.460 0.137 0.000 0.982 174 Y HN 0.208 nan 8.280 nan 0.000 0.515 175 A N -0.531 122.417 122.820 0.214 0.000 1.877 175 A HA -0.173 4.147 4.320 -0.000 0.000 0.216 175 A C 2.027 179.509 177.584 -0.170 0.000 1.186 175 A CA 1.695 53.763 52.037 0.051 0.000 0.620 175 A CB -1.331 17.686 19.000 0.027 0.000 0.822 175 A HN 0.513 nan 8.150 nan 0.000 0.443 176 F N 0.402 120.174 119.950 -0.297 0.000 2.206 176 F HA -0.115 4.412 4.527 -0.000 0.000 0.298 176 F C 2.087 177.556 175.800 -0.551 0.000 1.090 176 F CA 1.464 59.095 58.000 -0.616 0.000 1.323 176 F CB -0.129 38.108 39.000 -1.271 0.000 1.028 176 F HN 0.189 nan 8.300 nan 0.000 0.492 177 D N 0.065 120.353 120.400 -0.186 0.000 2.117 177 D HA -0.158 4.482 4.640 -0.000 0.000 0.197 177 D C 2.242 178.483 176.300 -0.098 0.000 0.987 177 D CA 0.949 54.922 54.000 -0.045 0.000 0.829 177 D CB -0.530 40.233 40.800 -0.062 0.000 0.961 177 D HN 0.169 nan 8.370 nan 0.000 0.460 178 L N 0.915 122.031 121.223 -0.178 0.000 2.056 178 L HA -0.043 4.297 4.340 -0.000 0.000 0.207 178 L C 2.122 178.966 176.870 -0.043 0.000 1.078 178 L CA 1.706 56.473 54.840 -0.121 0.000 0.749 178 L CB -0.754 41.254 42.059 -0.085 0.000 0.901 178 L HN -0.038 nan 8.230 nan 0.000 0.433 179 A N -0.808 121.970 122.820 -0.070 0.000 1.933 179 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 179 A C 2.243 179.844 177.584 0.029 0.000 1.175 179 A CA 1.664 53.678 52.037 -0.038 0.000 0.628 179 A CB -0.711 18.205 19.000 -0.139 0.000 0.814 179 A HN 0.553 nan 8.150 nan 0.000 0.444 180 E N 0.234 120.466 120.200 0.052 0.000 2.118 180 E HA -0.181 4.169 4.350 -0.000 0.000 0.195 180 E C 1.846 178.502 176.600 0.092 0.000 0.992 180 E CA 1.774 58.253 56.400 0.132 0.000 0.804 180 E CB -0.156 29.672 29.700 0.213 0.000 0.741 180 E HN 0.641 nan 8.360 nan 0.000 0.458 181 K N -0.402 120.031 120.400 0.055 0.000 2.305 181 K HA 0.065 4.385 4.320 -0.000 0.000 0.199 181 K C 0.600 177.228 176.600 0.047 0.000 1.047 181 K CA 0.205 56.518 56.287 0.044 0.000 0.976 181 K CB 0.210 32.724 32.500 0.024 0.000 0.765 181 K HN -0.017 nan 8.250 nan 0.000 0.474 182 R N 0.547 121.078 120.500 0.051 0.000 2.543 182 R HA 0.059 4.399 4.340 -0.000 0.000 0.268 182 R C 0.817 177.154 176.300 0.060 0.000 1.067 182 R CA -0.389 55.746 56.100 0.058 0.000 1.142 182 R CB 0.676 31.015 30.300 0.066 0.000 1.110 182 R HN -0.073 nan 8.270 nan 0.000 0.549 183 E N 1.033 121.268 120.200 0.058 0.000 2.072 183 E HA -0.096 4.254 4.350 -0.000 0.000 0.190 183 E C 1.581 178.215 176.600 0.056 0.000 0.982 183 E CA 1.452 57.882 56.400 0.051 0.000 0.803 183 E CB 0.113 29.839 29.700 0.044 0.000 0.755 183 E HN 0.362 nan 8.360 nan 0.000 0.453 184 R N 0.496 121.036 120.500 0.067 0.000 2.240 184 R HA 0.127 4.467 4.340 -0.000 0.000 0.203 184 R C -0.021 176.345 176.300 0.110 0.000 1.011 184 R CA 0.225 56.370 56.100 0.074 0.000 1.007 184 R CB -0.030 30.310 30.300 0.067 0.000 0.911 184 R HN -0.008 nan 8.270 nan 0.000 0.468 185 K N 0.920 121.386 120.400 0.111 0.000 3.451 185 K HA -0.244 4.076 4.320 -0.000 0.000 0.273 185 K C -0.877 175.822 176.600 0.165 0.000 0.944 185 K CA 0.737 57.099 56.287 0.124 0.000 0.734 185 K CB -1.512 31.071 32.500 0.138 0.000 1.437 185 K HN 0.400 nan 8.250 nan 0.000 0.454 186 H N -1.353 117.737 119.070 0.034 0.000 2.771 186 H HA 0.534 5.090 4.556 -0.000 0.000 0.361 186 H C -1.245 174.069 175.328 -0.023 0.000 1.108 186 H CA -0.771 55.295 56.048 0.031 0.000 1.201 186 H CB 1.550 31.332 29.762 0.033 0.000 1.681 186 H HN -0.012 nan 8.280 nan 0.000 0.534 187 V N 4.480 124.090 119.914 -0.508 0.000 2.487 187 V HA 0.340 4.460 4.120 -0.000 0.000 0.298 187 V C -0.340 175.637 176.094 -0.196 0.000 1.028 187 V CA -0.669 61.407 62.300 -0.374 0.000 0.860 187 V CB 1.830 33.147 31.823 -0.843 0.000 0.991 187 V HN 0.917 nan 8.190 nan 0.000 0.427 188 T N 3.266 117.878 114.554 0.098 0.000 2.758 188 T HA 0.302 4.652 4.350 -0.000 0.000 0.285 188 T C 0.011 174.851 174.700 0.233 0.000 0.981 188 T CA -0.127 62.122 62.100 0.247 0.000 0.965 188 T CB 1.300 70.422 68.868 0.424 0.000 0.927 188 T HN 0.623 nan 8.240 nan 0.000 0.448 189 S N 2.628 118.509 115.700 0.302 0.000 2.438 189 S HA 0.611 5.081 4.470 -0.000 0.000 0.293 189 S C 0.255 175.040 174.600 0.309 0.000 1.141 189 S CA -0.841 57.585 58.200 0.377 0.000 1.080 189 S CB 0.129 63.622 63.200 0.489 0.000 0.978 189 S HN 0.861 nan 8.310 nan 0.000 0.479 190 A N 4.381 127.352 122.820 0.252 0.000 2.409 190 A HA 0.607 4.927 4.320 -0.000 0.000 0.267 190 A C 0.477 178.119 177.584 0.097 0.000 1.127 190 A CA -0.209 51.892 52.037 0.106 0.000 0.795 190 A CB 0.435 19.466 19.000 0.052 0.000 1.061 190 A HN 0.786 nan 8.150 nan 0.000 0.502 191 T N 0.478 115.079 114.554 0.077 0.000 2.812 191 T HA 0.650 5.000 4.350 -0.000 0.000 0.294 191 T C -1.040 173.793 174.700 0.222 0.000 1.159 191 T CA -0.495 61.687 62.100 0.137 0.000 1.008 191 T CB 1.390 70.357 68.868 0.165 0.000 1.289 191 T HN 0.509 nan 8.240 nan 0.000 0.514 192 K N 1.252 121.836 120.400 0.307 0.000 3.394 192 K HA 0.318 4.638 4.320 -0.000 0.000 0.166 192 K C 0.503 177.232 176.600 0.215 0.000 1.063 192 K CA -0.040 56.422 56.287 0.292 0.000 0.764 192 K CB -0.158 32.476 32.500 0.223 0.000 0.870 192 K HN 0.479 nan 8.250 nan 0.000 0.556 193 S N -0.618 115.273 115.700 0.319 0.000 2.754 193 S HA -0.030 4.439 4.470 -0.000 0.000 0.223 193 S C 0.953 175.649 174.600 0.161 0.000 0.951 193 S CA 0.340 58.672 58.200 0.219 0.000 0.954 193 S CB -0.417 62.917 63.200 0.224 0.000 0.780 193 S HN 0.493 nan 8.310 nan 0.000 0.509 194 N N 2.075 120.805 118.700 0.050 0.000 2.511 194 N HA 0.210 4.950 4.740 -0.000 0.000 0.190 194 N C 1.047 176.539 175.510 -0.029 0.000 1.037 194 N CA 0.616 53.647 53.050 -0.032 0.000 0.895 194 N CB -1.267 37.125 38.487 -0.157 0.000 1.149 194 N HN 0.320 nan 8.380 nan 0.000 0.437 198 I N 0.338 120.918 120.570 0.017 0.000 3.518 198 I HA 0.111 4.281 4.170 -0.000 0.000 0.260 198 I C 1.671 177.788 176.117 0.001 0.000 1.148 198 I CA 0.961 62.270 61.300 0.015 0.000 1.440 198 I CB 0.084 38.087 38.000 0.004 0.000 1.485 198 I HN 0.345 nan 8.210 nan 0.000 0.456 202 Y N 0.030 120.347 120.300 0.028 0.000 2.163 202 Y HA -0.126 4.424 4.550 -0.000 0.000 0.288 202 Y C 2.177 178.110 175.900 0.054 0.000 1.136 202 Y CA 2.077 60.190 58.100 0.021 0.000 1.147 202 Y CB -0.395 38.059 38.460 -0.009 0.000 0.987 202 Y HN 0.212 nan 8.280 nan 0.000 0.509 203 W N 1.738 122.944 121.300 -0.156 0.000 2.318 203 W HA -0.280 4.380 4.660 -0.000 0.000 0.313 203 W C 1.378 177.811 176.519 -0.143 0.000 1.221 203 W CA 2.472 59.709 57.345 -0.180 0.000 1.266 203 W CB -0.580 28.803 29.460 -0.128 0.000 1.150 203 W HN 0.233 nan 8.180 nan 0.000 0.496 204 D N 0.060 120.571 120.400 0.184 0.000 2.117 204 D HA -0.202 4.438 4.640 -0.000 0.000 0.197 204 D C 2.034 178.313 176.300 -0.035 0.000 0.987 204 D CA 1.781 55.858 54.000 0.129 0.000 0.829 204 D CB -0.551 40.360 40.800 0.185 0.000 0.961 204 D HN 0.206 nan 8.370 nan 0.000 0.460 205 K N 0.231 120.573 120.400 -0.097 0.000 2.057 205 K HA -0.108 4.212 4.320 -0.000 0.000 0.207 205 K C 1.974 178.413 176.600 -0.269 0.000 1.049 205 K CA 0.889 57.088 56.287 -0.146 0.000 0.931 205 K CB 0.263 32.686 32.500 -0.129 0.000 0.714 205 K HN -0.099 nan 8.250 nan 0.000 0.440 206 R N -0.040 120.195 120.500 -0.442 0.000 2.115 206 R HA -0.025 4.315 4.340 -0.000 0.000 0.226 206 R C 2.212 178.241 176.300 -0.452 0.000 1.100 206 R CA 1.275 57.094 56.100 -0.469 0.000 0.980 206 R CB -1.028 28.909 30.300 -0.606 0.000 0.875 206 R HN 0.274 nan 8.270 nan 0.000 0.445 207 T N 1.124 115.384 114.554 -0.490 0.000 2.708 207 T HA -0.160 4.190 4.350 -0.000 0.000 0.266 207 T C 1.729 176.029 174.700 -0.667 0.000 1.037 207 T CA 1.494 63.276 62.100 -0.529 0.000 1.146 207 T CB -0.087 68.549 68.868 -0.388 0.000 0.865 207 T HN 0.396 nan 8.240 nan 0.000 0.435 208 E N 0.991 120.915 120.200 -0.460 0.000 2.077 208 E HA -0.010 4.340 4.350 -0.000 0.000 0.193 208 E C 1.212 177.614 176.600 -0.331 0.000 0.989 208 E CA 0.599 56.798 56.400 -0.336 0.000 0.800 208 E CB -0.086 29.601 29.700 -0.022 0.000 0.746 208 E HN 0.514 nan 8.360 nan 0.000 0.452 212 A N -0.052 122.551 122.820 -0.362 0.000 2.070 212 A HA -0.044 4.276 4.320 -0.000 0.000 0.220 212 A C 1.452 178.809 177.584 -0.378 0.000 1.159 212 A CA 1.943 53.787 52.037 -0.321 0.000 0.656 212 A CB -0.917 17.850 19.000 -0.388 0.000 0.800 212 A HN 0.727 nan 8.150 nan 0.000 0.453 213 H N -3.310 115.614 119.070 -0.244 0.000 2.551 213 H HA 0.145 4.701 4.556 -0.000 0.000 0.266 213 H C -0.637 174.327 175.328 -0.607 0.000 0.977 213 H CA 0.656 56.461 56.048 -0.406 0.000 1.163 213 H CB 0.015 29.480 29.762 -0.495 0.000 1.381 213 H HN 0.586 nan 8.280 nan 0.000 0.581 214 Y N 0.555 120.790 120.300 -0.108 0.000 2.748 214 Y HA 0.205 4.755 4.550 -0.000 0.000 0.359 214 Y C -1.777 174.112 175.900 -0.019 0.000 1.030 214 Y CA -2.393 55.687 58.100 -0.033 0.000 1.169 214 Y CB 1.217 39.725 38.460 0.081 0.000 1.127 214 Y HN 0.102 nan 8.280 nan 0.000 0.644 215 P HA -0.160 nan 4.420 nan 0.000 0.219 215 P C 0.590 177.909 177.300 0.032 0.000 1.150 215 P CA 1.701 64.766 63.100 -0.058 0.000 0.814 215 P CB 0.302 31.881 31.700 -0.202 0.000 0.787 216 H N -1.190 117.977 119.070 0.162 0.000 2.529 216 H HA 0.102 4.658 4.556 -0.000 0.000 0.277 216 H C 0.390 175.829 175.328 0.184 0.000 0.999 216 H CA -0.400 55.739 56.048 0.152 0.000 1.256 216 H CB 0.060 29.901 29.762 0.132 0.000 1.402 216 H HN -0.068 nan 8.280 nan 0.000 0.566 217 V N 2.541 122.659 119.914 0.339 0.000 2.350 217 V HA 0.106 4.226 4.120 -0.000 0.000 0.276 217 V C 0.232 176.523 176.094 0.328 0.000 1.028 217 V CA -0.761 61.724 62.300 0.308 0.000 0.860 217 V CB 1.259 33.284 31.823 0.337 0.000 0.990 217 V HN 0.330 nan 8.190 nan 0.000 0.453 218 S N 5.986 121.842 115.700 0.260 0.000 2.601 218 S HA 0.652 5.122 4.470 -0.000 0.000 0.271 218 S C -0.652 174.004 174.600 0.094 0.000 1.305 218 S CA -0.614 57.739 58.200 0.254 0.000 1.022 218 S CB 1.323 64.692 63.200 0.281 0.000 0.940 218 S HN 0.947 nan 8.310 nan 0.000 0.525 219 W N 1.596 122.820 121.300 -0.127 0.000 3.118 219 W HA 0.657 5.317 4.660 -0.000 0.000 0.328 219 W C -1.907 174.575 176.519 -0.061 0.000 1.239 219 W CA -0.825 56.350 57.345 -0.283 0.000 1.176 219 W CB 0.775 30.236 29.460 0.001 0.000 1.433 219 W HN 0.811 nan 8.180 nan 0.000 0.562 220 D N 0.887 121.275 120.400 -0.020 0.000 2.602 220 D HA 0.407 5.047 4.640 -0.000 0.000 0.236 220 D C -1.430 174.963 176.300 0.155 0.000 1.209 220 D CA -0.646 53.279 54.000 -0.125 0.000 0.831 220 D CB 2.797 43.602 40.800 0.010 0.000 1.478 220 D HN 0.492 nan 8.370 nan 0.000 0.438 221 K N 0.210 120.650 120.400 0.067 0.000 2.259 221 K HA 0.616 4.936 4.320 -0.000 0.000 0.252 221 K C -0.803 175.815 176.600 0.029 0.000 0.936 221 K CA -0.797 55.590 56.287 0.167 0.000 0.810 221 K CB 2.355 35.004 32.500 0.247 0.000 1.143 221 K HN 0.415 nan 8.250 nan 0.000 0.427 222 Q N 1.881 121.699 119.800 0.030 0.000 2.305 222 Q HA 0.239 4.579 4.340 -0.000 0.000 0.271 222 Q C -1.127 174.824 176.000 -0.081 0.000 1.046 222 Q CA -1.044 54.737 55.803 -0.037 0.000 0.798 222 Q CB 1.812 30.587 28.738 0.062 0.000 1.286 222 Q HN 0.571 nan 8.270 nan 0.000 0.435 223 H N 1.848 120.912 119.070 -0.011 0.000 2.897 223 H HA -0.036 4.520 4.556 -0.000 0.000 0.347 223 H C 1.095 176.317 175.328 -0.176 0.000 1.068 223 H CA 0.299 56.303 56.048 -0.072 0.000 1.426 223 H CB 0.947 30.678 29.762 -0.052 0.000 1.410 223 H HN 0.665 nan 8.280 nan 0.000 0.597 224 I N 2.488 122.941 120.570 -0.196 0.000 2.264 224 I HA -0.288 3.882 4.170 -0.000 0.000 0.248 224 I C 1.945 177.863 176.117 -0.332 0.000 1.111 224 I CA 1.518 62.532 61.300 -0.477 0.000 1.382 224 I CB -0.365 36.941 38.000 -1.158 0.000 1.060 224 I HN 0.713 nan 8.210 nan 0.000 0.418 225 D N 0.337 120.609 120.400 -0.214 0.000 2.092 225 D HA -0.270 4.370 4.640 -0.000 0.000 0.193 225 D C 2.120 178.358 176.300 -0.104 0.000 0.994 225 D CA 1.810 55.722 54.000 -0.147 0.000 0.828 225 D CB -1.054 39.685 40.800 -0.102 0.000 0.963 225 D HN 0.399 nan 8.370 nan 0.000 0.450 226 I N -0.251 120.289 120.570 -0.051 0.000 2.546 226 I HA -0.065 4.105 4.170 -0.000 0.000 0.255 226 I C 2.142 178.249 176.117 -0.017 0.000 1.163 226 I CA 0.349 61.642 61.300 -0.012 0.000 1.457 226 I CB -0.317 37.703 38.000 0.033 0.000 1.092 226 I HN 0.003 nan 8.210 nan 0.000 0.434 227 L N 0.097 121.271 121.223 -0.082 0.000 2.017 227 L HA -0.233 4.107 4.340 -0.000 0.000 0.208 227 L C 2.543 179.235 176.870 -0.297 0.000 1.073 227 L CA 1.895 56.650 54.840 -0.142 0.000 0.745 227 L CB -1.114 40.790 42.059 -0.258 0.000 0.894 227 L HN 0.331 nan 8.230 nan 0.000 0.432 228 C N -0.393 118.696 119.300 -0.351 0.000 2.413 228 C HA -0.164 4.296 4.460 -0.000 0.000 0.276 228 C C 3.006 177.944 174.990 -0.087 0.000 1.248 228 C CA 0.729 59.549 59.018 -0.330 0.000 1.742 228 C CB -1.672 25.916 27.740 -0.253 0.000 2.017 228 C HN 0.731 nan 8.230 nan 0.000 0.481 229 A N 0.415 123.216 122.820 -0.033 0.000 1.908 229 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 229 A C 2.234 179.888 177.584 0.117 0.000 1.181 229 A CA 1.507 53.568 52.037 0.039 0.000 0.627 229 A CB -0.521 18.494 19.000 0.025 0.000 0.818 229 A HN 0.690 nan 8.150 nan 0.000 0.445 230 R N -1.987 118.619 120.500 0.175 0.000 2.148 230 R HA -0.010 4.330 4.340 -0.000 0.000 0.223 230 R C 1.675 178.272 176.300 0.494 0.000 1.088 230 R CA 0.919 57.210 56.100 0.319 0.000 0.985 230 R CB -0.343 30.220 30.300 0.438 0.000 0.880 230 R HN 0.500 nan 8.270 nan 0.000 0.451 231 F N 0.340 120.339 119.950 0.083 0.000 2.161 231 F HA -0.179 4.348 4.527 -0.000 0.000 0.300 231 F C 2.270 178.133 175.800 0.105 0.000 1.089 231 F CA 0.893 58.915 58.000 0.037 0.000 1.282 231 F CB -0.541 38.416 39.000 -0.072 0.000 1.010 231 F HN -0.235 nan 8.300 nan 0.000 0.485 232 V N -0.644 119.429 119.914 0.265 0.000 2.446 232 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 232 V C 2.207 178.378 176.094 0.129 0.000 1.039 232 V CA 1.349 63.748 62.300 0.165 0.000 1.045 232 V CB -0.385 31.510 31.823 0.119 0.000 0.681 232 V HN 0.223 nan 8.190 nan 0.000 0.459 233 L N -1.091 120.210 121.223 0.130 0.000 2.357 233 L HA 0.150 4.490 4.340 -0.000 0.000 0.211 233 L C 1.085 178.001 176.870 0.076 0.000 1.075 233 L CA 0.788 55.681 54.840 0.088 0.000 0.830 233 L CB 0.111 42.212 42.059 0.070 0.000 0.996 233 L HN 0.297 nan 8.230 nan 0.000 0.467 234 Q N -0.367 119.499 119.800 0.109 0.000 2.563 234 Q HA 0.155 4.495 4.340 -0.000 0.000 0.367 234 Q C -1.867 174.168 176.000 0.059 0.000 0.845 234 Q CA -1.158 54.669 55.803 0.041 0.000 1.077 234 Q CB 1.097 29.817 28.738 -0.030 0.000 1.409 234 Q HN 0.070 nan 8.270 nan 0.000 0.396 235 P HA -0.224 nan 4.420 nan 0.000 0.222 235 P C 0.979 178.334 177.300 0.092 0.000 1.147 235 P CA 1.227 64.430 63.100 0.172 0.000 0.790 235 P CB 0.324 32.106 31.700 0.138 0.000 0.780 236 E N 0.308 120.501 120.200 -0.012 0.000 2.409 236 E HA -0.149 4.201 4.350 -0.000 0.000 0.198 236 E C 1.585 178.084 176.600 -0.169 0.000 1.024 236 E CA 0.653 57.023 56.400 -0.049 0.000 0.861 236 E CB -0.569 29.104 29.700 -0.046 0.000 0.788 236 E HN 0.180 nan 8.360 nan 0.000 0.521 237 R N 0.172 120.433 120.500 -0.398 0.000 2.299 237 R HA 0.160 4.500 4.340 -0.000 0.000 0.197 237 R C -0.080 175.803 176.300 -0.696 0.000 0.971 237 R CA 0.121 55.854 56.100 -0.612 0.000 1.030 237 R CB -0.138 29.692 30.300 -0.783 0.000 0.932 237 R HN 0.130 nan 8.270 nan 0.000 0.477 238 F N -0.676 119.165 119.950 -0.183 0.000 2.422 238 F HA 0.188 4.715 4.527 -0.000 0.000 0.333 238 F C 1.146 176.928 175.800 -0.030 0.000 1.095 238 F CA -0.946 56.930 58.000 -0.207 0.000 1.038 238 F CB 1.417 40.026 39.000 -0.652 0.000 1.156 238 F HN -0.189 nan 8.300 nan 0.000 0.483 239 D N 0.625 121.175 120.400 0.250 0.000 3.239 239 D HA 0.197 4.837 4.640 -0.000 0.000 0.265 239 D C -0.832 175.627 176.300 0.265 0.000 1.442 239 D CA 0.712 54.858 54.000 0.244 0.000 1.178 239 D CB 0.628 41.535 40.800 0.178 0.000 1.198 239 D HN 0.120 nan 8.370 nan 0.000 0.366 240 V N 1.903 121.942 119.914 0.208 0.000 2.448 240 V HA 0.520 4.640 4.120 -0.000 0.000 0.295 240 V C -0.539 175.652 176.094 0.162 0.000 1.025 240 V CA -0.798 61.597 62.300 0.158 0.000 0.859 240 V CB 1.817 33.663 31.823 0.038 0.000 0.988 240 V HN 0.043 nan 8.190 nan 0.000 0.431 241 V N 6.030 126.060 119.914 0.195 0.000 2.350 241 V HA 0.461 4.581 4.120 -0.000 0.000 0.285 241 V C 0.063 176.267 176.094 0.183 0.000 1.014 241 V CA -0.422 61.988 62.300 0.183 0.000 0.831 241 V CB 1.630 33.559 31.823 0.177 0.000 1.000 241 V HN 0.622 nan 8.190 nan 0.000 0.433 245 S N 0.823 116.282 115.700 -0.402 0.000 2.617 245 S HA 0.163 4.633 4.470 -0.000 0.000 0.255 245 S C 1.098 175.545 174.600 -0.255 0.000 1.318 245 S CA 0.494 58.469 58.200 -0.375 0.000 0.978 245 S CB 0.279 63.130 63.200 -0.581 0.000 0.961 245 S HN 0.817 nan 8.310 nan 0.000 0.582 246 N N 0.018 118.529 118.700 -0.315 0.000 2.036 246 N HA -0.135 4.605 4.740 -0.000 0.000 0.195 246 N C 1.593 176.752 175.510 -0.586 0.000 1.037 246 N CA 1.796 54.607 53.050 -0.398 0.000 0.855 246 N CB -0.934 37.268 38.487 -0.475 0.000 1.033 246 N HN 0.659 nan 8.380 nan 0.000 0.423 247 L N 0.052 120.810 121.223 -0.774 0.000 2.044 247 L HA 0.015 4.354 4.340 -0.000 0.000 0.205 247 L C 1.974 178.792 176.870 -0.088 0.000 1.075 247 L CA 1.499 55.976 54.840 -0.604 0.000 0.747 247 L CB -0.875 40.884 42.059 -0.501 0.000 0.903 247 L HN -0.013 nan 8.230 nan 0.000 0.435 248 F N 0.440 120.254 119.950 -0.228 0.000 2.186 248 F HA 0.046 4.573 4.527 -0.000 0.000 0.299 248 F C 2.549 178.269 175.800 -0.135 0.000 1.090 248 F CA 0.751 58.644 58.000 -0.177 0.000 1.307 248 F CB -1.859 37.014 39.000 -0.212 0.000 1.019 248 F HN 0.216 nan 8.300 nan 0.000 0.489 249 G N -0.664 108.174 108.800 0.064 0.000 2.422 249 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.218 249 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.218 249 G C 1.538 176.468 174.900 0.050 0.000 1.140 249 G CA 0.986 46.116 45.100 0.051 0.000 0.775 249 G HN 0.278 nan 8.290 nan 0.000 0.545 250 D N 0.923 121.347 120.400 0.039 0.000 2.084 250 D HA -0.091 4.549 4.640 -0.000 0.000 0.194 250 D C 2.573 178.921 176.300 0.080 0.000 0.990 250 D CA 0.687 54.736 54.000 0.082 0.000 0.826 250 D CB -0.280 40.620 40.800 0.165 0.000 0.971 250 D HN 0.350 nan 8.370 nan 0.000 0.453 251 I N 0.248 120.861 120.570 0.072 0.000 2.179 251 I HA -0.266 3.904 4.170 -0.000 0.000 0.242 251 I C 2.525 178.648 176.117 0.009 0.000 1.088 251 I CA 0.711 62.033 61.300 0.036 0.000 1.357 251 I CB -0.193 37.811 38.000 0.007 0.000 1.051 251 I HN 0.047 nan 8.210 nan 0.000 0.409 252 L N 0.284 121.497 121.223 -0.017 0.000 2.201 252 L HA -0.159 4.181 4.340 -0.000 0.000 0.212 252 L C 2.501 179.502 176.870 0.218 0.000 1.105 252 L CA 1.428 56.267 54.840 -0.001 0.000 0.775 252 L CB -0.591 41.425 42.059 -0.073 0.000 0.913 252 L HN 0.357 nan 8.230 nan 0.000 0.440 253 S N -2.489 113.297 115.700 0.144 0.000 2.603 253 S HA -0.033 4.437 4.470 -0.000 0.000 0.220 253 S C 1.172 175.827 174.600 0.092 0.000 0.967 253 S CA 0.377 58.650 58.200 0.121 0.000 0.920 253 S CB 0.025 63.265 63.200 0.066 0.000 0.773 253 S HN 0.303 nan 8.310 nan 0.000 0.529 254 D N 0.974 121.432 120.400 0.097 0.000 2.338 254 D HA 0.199 4.838 4.640 -0.000 0.000 0.224 254 D C 1.661 178.028 176.300 0.112 0.000 0.967 254 D CA 0.201 54.254 54.000 0.089 0.000 0.896 254 D CB -0.212 40.631 40.800 0.072 0.000 1.028 254 D HN 0.290 nan 8.370 nan 0.000 0.493 255 L N 0.676 121.981 121.223 0.136 0.000 2.027 255 L HA 0.091 4.431 4.340 -0.000 0.000 0.206 255 L C 2.057 179.098 176.870 0.284 0.000 1.074 255 L CA 2.101 57.048 54.840 0.178 0.000 0.745 255 L CB -1.008 41.128 42.059 0.128 0.000 0.898 255 L HN 0.085 nan 8.230 nan 0.000 0.433 256 G N -0.230 108.817 108.800 0.411 0.000 2.545 256 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.217 256 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.217 256 G C -0.551 174.411 174.900 0.104 0.000 1.218 256 G CA 1.047 46.343 45.100 0.328 0.000 0.787 256 G HN 0.383 nan 8.290 nan 0.000 0.571 257 P HA -0.064 nan 4.420 nan 0.000 0.216 257 P C 2.150 179.494 177.300 0.074 0.000 1.150 257 P CA 1.970 65.093 63.100 0.039 0.000 0.843 257 P CB -0.176 31.551 31.700 0.046 0.000 0.787 258 A N -1.020 121.856 122.820 0.093 0.000 1.908 258 A HA -0.243 4.077 4.320 -0.000 0.000 0.218 258 A C 2.372 180.009 177.584 0.089 0.000 1.181 258 A CA 1.845 53.935 52.037 0.089 0.000 0.627 258 A CB -1.778 17.276 19.000 0.090 0.000 0.818 258 A HN 0.225 nan 8.150 nan 0.000 0.445 259 C N -0.998 118.367 119.300 0.108 0.000 2.425 259 C HA 0.067 4.527 4.460 -0.000 0.000 0.277 259 C C 3.133 178.168 174.990 0.076 0.000 1.280 259 C CA 0.754 59.834 59.018 0.102 0.000 1.744 259 C CB -1.339 26.482 27.740 0.135 0.000 1.989 259 C HN 0.693 nan 8.230 nan 0.000 0.491 260 A N -0.924 121.932 122.820 0.061 0.000 2.206 260 A HA 0.409 4.729 4.320 -0.000 0.000 0.211 260 A C 1.831 179.457 177.584 0.071 0.000 1.158 260 A CA 1.659 53.725 52.037 0.049 0.000 0.761 260 A CB -0.472 18.538 19.000 0.018 0.000 0.801 260 A HN 1.018 nan 8.150 nan 0.000 0.473 261 G N -3.125 105.720 108.800 0.074 0.000 2.545 261 G HA2 0.035 3.995 3.960 -0.000 0.000 0.195 261 G HA3 0.035 3.995 3.960 -0.000 0.000 0.195 261 G C 0.295 175.239 174.900 0.073 0.000 1.009 261 G CA 0.537 45.681 45.100 0.073 0.000 0.703 261 G HN 1.387 nan 8.290 nan 0.000 0.479 262 T N -0.301 114.303 114.554 0.084 0.000 3.003 262 T HA 0.449 4.799 4.350 -0.000 0.000 0.354 262 T C 0.497 175.254 174.700 0.094 0.000 1.651 262 T CA 0.207 62.356 62.100 0.081 0.000 1.103 262 T CB 0.913 69.829 68.868 0.079 0.000 1.450 262 T HN 1.069 nan 8.240 nan 0.000 0.484 263 I N 1.512 122.134 120.570 0.087 0.000 3.684 263 I HA 0.355 4.525 4.170 -0.000 0.000 0.304 263 I C 1.671 177.874 176.117 0.143 0.000 1.278 263 I CA 1.272 62.635 61.300 0.105 0.000 1.272 263 I CB -1.364 36.695 38.000 0.099 0.000 1.029 263 I HN 0.733 nan 8.210 nan 0.000 0.458 264 G N 2.446 111.318 108.800 0.120 0.000 2.625 264 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.214 264 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.214 264 G C 1.492 176.509 174.900 0.196 0.000 1.132 264 G CA 0.894 46.071 45.100 0.128 0.000 0.782 264 G HN 0.706 nan 8.290 nan 0.000 0.538 265 I N -2.927 117.772 120.570 0.216 0.000 4.139 265 I HA 0.590 4.760 4.170 -0.000 0.000 0.335 265 I C 1.116 177.411 176.117 0.297 0.000 1.327 265 I CA -0.487 60.994 61.300 0.302 0.000 1.112 265 I CB 0.630 38.857 38.000 0.378 0.000 1.058 265 I HN -0.025 nan 8.210 nan 0.000 0.396 266 A N 4.700 127.605 122.820 0.142 0.000 2.396 266 A HA 0.565 4.885 4.320 -0.000 0.000 0.279 266 A C -2.441 175.063 177.584 -0.134 0.000 1.165 266 A CA -1.097 50.912 52.037 -0.046 0.000 0.824 266 A CB -0.587 18.395 19.000 -0.029 0.000 1.100 266 A HN 0.224 nan 8.150 nan 0.000 0.516 267 P HA 0.486 nan 4.420 nan 0.000 0.283 267 P C -0.558 176.596 177.300 -0.244 0.000 1.278 267 P CA -0.432 62.493 63.100 -0.292 0.000 0.834 267 P CB 1.760 33.139 31.700 -0.535 0.000 1.150 268 S N -0.908 114.716 115.700 -0.127 0.000 2.536 268 S HA 0.749 5.219 4.470 -0.000 0.000 0.271 268 S C -1.374 173.179 174.600 -0.077 0.000 1.134 268 S CA -0.872 57.260 58.200 -0.113 0.000 0.897 268 S CB 1.232 64.367 63.200 -0.109 0.000 1.094 268 S HN 0.578 nan 8.310 nan 0.000 0.473 269 A N 2.967 125.699 122.820 -0.147 0.000 2.291 269 A HA 0.601 4.921 4.320 -0.000 0.000 0.311 269 A C -0.280 177.021 177.584 -0.472 0.000 1.224 269 A CA -0.881 50.948 52.037 -0.347 0.000 0.821 269 A CB 0.344 19.250 19.000 -0.157 0.000 1.172 269 A HN 0.850 nan 8.150 nan 0.000 0.494 270 N N 3.480 121.818 118.700 -0.602 0.000 2.602 270 N HA 0.269 5.009 4.740 -0.000 0.000 0.238 270 N C -1.055 174.101 175.510 -0.590 0.000 1.084 270 N CA 0.031 52.797 53.050 -0.473 0.000 0.952 270 N CB 0.899 39.184 38.487 -0.336 0.000 1.244 270 N HN 0.567 nan 8.380 nan 0.000 0.512 271 L N 1.779 122.650 121.223 -0.588 0.000 2.295 271 L HA 0.302 4.642 4.340 -0.000 0.000 0.285 271 L C 0.779 177.356 176.870 -0.489 0.000 1.035 271 L CA -0.622 53.827 54.840 -0.652 0.000 0.806 271 L CB 1.308 42.945 42.059 -0.704 0.000 1.214 271 L HN 0.391 nan 8.230 nan 0.000 0.426 272 N N 4.475 123.006 118.700 -0.281 0.000 2.678 272 N HA 0.203 4.943 4.740 -0.000 0.000 0.231 272 N C -2.081 173.456 175.510 0.045 0.000 1.038 272 N CA -1.544 51.450 53.050 -0.094 0.000 0.932 272 N CB 1.612 40.183 38.487 0.140 0.000 1.176 272 N HN 0.318 nan 8.380 nan 0.000 0.511 273 P HA -0.056 nan 4.420 nan 0.000 0.220 273 P C 0.379 177.820 177.300 0.235 0.000 1.148 273 P CA 1.115 64.340 63.100 0.209 0.000 0.803 273 P CB 0.424 32.237 31.700 0.188 0.000 0.782 274 E N -0.774 119.544 120.200 0.196 0.000 2.418 274 E HA -0.001 4.349 4.350 -0.000 0.000 0.197 274 E C 0.372 177.026 176.600 0.090 0.000 1.026 274 E CA 0.171 56.657 56.400 0.143 0.000 0.862 274 E CB -0.525 29.263 29.700 0.145 0.000 0.799 274 E HN 0.103 nan 8.360 nan 0.000 0.518 275 R N -0.171 120.406 120.500 0.129 0.000 3.651 275 R HA -0.198 4.142 4.340 -0.000 0.000 0.292 275 R C 0.155 176.439 176.300 -0.026 0.000 1.161 275 R CA 0.490 56.642 56.100 0.086 0.000 0.787 275 R CB -2.056 28.263 30.300 0.031 0.000 1.249 275 R HN 0.180 nan 8.270 nan 0.000 0.476 276 N N -0.187 118.462 118.700 -0.085 0.000 2.376 276 N HA 0.036 4.776 4.740 -0.000 0.000 0.177 276 N C 0.110 175.226 175.510 -0.656 0.000 1.024 276 N CA 1.195 54.026 53.050 -0.364 0.000 0.893 276 N CB 0.190 38.414 38.487 -0.438 0.000 0.980 276 N HN 0.121 nan 8.380 nan 0.000 0.439 277 F N 0.266 120.176 119.950 -0.065 0.000 2.603 277 F HA 0.453 4.980 4.527 -0.000 0.000 0.317 277 F C -2.048 173.632 175.800 -0.199 0.000 1.066 277 F CA -2.531 55.322 58.000 -0.246 0.000 0.941 277 F CB 1.349 40.178 39.000 -0.285 0.000 1.291 277 F HN -0.246 nan 8.300 nan 0.000 0.472 278 P HA 0.132 nan 4.420 nan 0.000 0.271 278 P C -0.686 176.642 177.300 0.046 0.000 1.218 278 P CA -0.045 63.055 63.100 0.000 0.000 0.780 278 P CB 1.024 32.710 31.700 -0.022 0.000 0.901 279 S N 1.400 117.149 115.700 0.081 0.000 2.652 279 S HA 0.489 4.959 4.470 -0.000 0.000 0.270 279 S C 0.037 174.533 174.600 -0.174 0.000 1.243 279 S CA -0.588 57.521 58.200 -0.152 0.000 0.999 279 S CB 0.426 63.352 63.200 -0.455 0.000 0.973 279 S HN 0.460 nan 8.310 nan 0.000 0.544 280 L N 2.031 122.977 121.223 -0.462 0.000 2.362 280 L HA 0.668 5.008 4.340 -0.000 0.000 0.275 280 L C -1.959 174.576 176.870 -0.558 0.000 0.998 280 L CA -0.600 54.066 54.840 -0.289 0.000 0.820 280 L CB 0.777 42.726 42.059 -0.184 0.000 1.270 280 L HN 0.566 nan 8.230 nan 0.000 0.415 281 F N 3.251 123.256 119.950 0.091 0.000 2.493 281 F HA 0.560 5.087 4.527 -0.000 0.000 0.329 281 F C -0.175 175.719 175.800 0.157 0.000 1.126 281 F CA -0.414 57.660 58.000 0.124 0.000 0.937 281 F CB 1.832 40.949 39.000 0.196 0.000 1.146 281 F HN 0.487 nan 8.300 nan 0.000 0.442 282 E N 2.754 123.067 120.200 0.188 0.000 2.412 282 E HA 0.587 4.937 4.350 -0.000 0.000 0.279 282 E C -3.305 173.273 176.600 -0.036 0.000 0.984 282 E CA -2.736 53.711 56.400 0.078 0.000 0.788 282 E CB 2.388 32.201 29.700 0.187 0.000 1.277 282 E HN 0.089 nan 8.360 nan 0.000 0.455 283 P HA -0.019 nan 4.420 nan 0.000 0.270 283 P C 0.738 177.873 177.300 -0.274 0.000 1.223 283 P CA -0.380 62.525 63.100 -0.326 0.000 0.785 283 P CB 0.756 31.924 31.700 -0.887 0.000 0.923 284 V N 0.600 120.398 119.914 -0.194 0.000 2.427 284 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 284 V C 1.183 177.236 176.094 -0.068 0.000 1.051 284 V CA 1.734 63.976 62.300 -0.096 0.000 1.048 284 V CB -1.843 29.957 31.823 -0.039 0.000 0.666 284 V HN 0.731 nan 8.190 nan 0.000 0.456 285 H N -0.248 118.828 119.070 0.010 0.000 2.822 285 H HA 0.490 5.046 4.556 -0.000 0.000 0.373 285 H C 0.625 175.955 175.328 0.002 0.000 1.223 285 H CA 0.047 56.101 56.048 0.010 0.000 1.436 285 H CB 0.092 29.862 29.762 0.014 0.000 1.439 285 H HN 0.125 nan 8.280 nan 0.000 0.618 286 G N -0.552 108.387 108.800 0.233 0.000 2.630 286 G HA2 0.235 4.195 3.960 -0.000 0.000 0.223 286 G HA3 0.235 4.195 3.960 -0.000 0.000 0.223 286 G C 0.706 175.718 174.900 0.186 0.000 1.434 286 G CA -0.311 44.877 45.100 0.147 0.000 1.057 286 G HN 0.837 nan 8.290 nan 0.000 0.570 287 S N -1.248 114.505 115.700 0.088 0.000 2.562 287 S HA 0.343 4.813 4.470 -0.000 0.000 0.221 287 S C 1.472 176.121 174.600 0.081 0.000 0.975 287 S CA 1.058 59.301 58.200 0.071 0.000 0.918 287 S CB -0.222 63.029 63.200 0.086 0.000 0.772 287 S HN 2.091 nan 8.310 nan 0.000 0.531 288 A N 2.206 125.054 122.820 0.047 0.000 2.261 288 A HA -0.097 4.223 4.320 -0.000 0.000 0.282 288 A C -0.913 176.709 177.584 0.063 0.000 1.403 288 A CA 0.602 52.653 52.037 0.024 0.000 0.753 288 A CB -1.865 17.131 19.000 -0.007 0.000 1.125 288 A HN 0.517 nan 8.150 nan 0.000 0.358 289 P HA -0.148 nan 4.420 nan 0.000 0.220 289 P C 1.186 178.470 177.300 -0.027 0.000 1.148 289 P CA 1.391 64.393 63.100 -0.163 0.000 0.803 289 P CB -0.003 31.240 31.700 -0.762 0.000 0.782 290 D N 0.274 120.650 120.400 -0.039 0.000 2.264 290 D HA -0.138 4.502 4.640 -0.000 0.000 0.208 290 D C 1.509 177.831 176.300 0.035 0.000 0.966 290 D CA 1.010 55.002 54.000 -0.013 0.000 0.864 290 D CB -0.782 39.999 40.800 -0.032 0.000 0.933 290 D HN 0.349 nan 8.370 nan 0.000 0.499 291 I N -4.622 115.992 120.570 0.073 0.000 4.240 291 I HA 0.340 4.510 4.170 -0.000 0.000 0.331 291 I C 0.032 176.226 176.117 0.127 0.000 1.381 291 I CA -0.921 60.421 61.300 0.070 0.000 1.136 291 I CB -0.104 37.915 38.000 0.032 0.000 1.137 291 I HN -0.281 nan 8.210 nan 0.000 0.411 292 F N 4.072 124.069 119.950 0.079 0.000 2.578 292 F HA 0.489 5.016 4.527 -0.000 0.000 0.376 292 F C 1.297 177.152 175.800 0.091 0.000 1.085 292 F CA 1.060 59.129 58.000 0.115 0.000 1.260 292 F CB 0.625 39.778 39.000 0.255 0.000 1.095 292 F HN 0.353 nan 8.300 nan 0.000 0.573 293 G N 4.678 112.976 108.800 -0.836 0.000 2.179 293 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.220 293 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.220 293 G C 1.206 175.925 174.900 -0.302 0.000 0.990 293 G CA 0.281 44.956 45.100 -0.709 0.000 0.646 293 G HN 0.667 nan 8.290 nan 0.000 0.517 294 K N 0.028 120.320 120.400 -0.179 0.000 2.076 294 K HA 0.052 4.372 4.320 -0.000 0.000 0.204 294 K C 0.612 177.168 176.600 -0.074 0.000 1.051 294 K CA 0.654 56.885 56.287 -0.095 0.000 0.949 294 K CB -0.063 32.408 32.500 -0.049 0.000 0.726 294 K HN 0.374 nan 8.250 nan 0.000 0.443 295 N N 1.799 120.459 118.700 -0.067 0.000 2.500 295 N HA 0.116 4.856 4.740 -0.000 0.000 0.236 295 N C 0.416 175.908 175.510 -0.031 0.000 1.022 295 N CA 0.072 53.087 53.050 -0.058 0.000 0.935 295 N CB 1.030 39.487 38.487 -0.050 0.000 1.147 295 N HN 0.223 nan 8.380 nan 0.000 0.512 296 I N -1.469 119.088 120.570 -0.022 0.000 4.154 296 I HA 0.365 4.535 4.170 -0.000 0.000 0.334 296 I C 0.673 176.781 176.117 -0.015 0.000 1.371 296 I CA -0.417 60.874 61.300 -0.016 0.000 1.110 296 I CB 0.446 38.437 38.000 -0.015 0.000 1.085 296 I HN 0.092 nan 8.210 nan 0.000 0.398 297 A N 2.577 125.390 122.820 -0.013 0.000 2.546 297 A HA 0.062 4.382 4.320 -0.000 0.000 0.243 297 A C 0.242 177.812 177.584 -0.024 0.000 1.063 297 A CA 0.126 52.143 52.037 -0.034 0.000 0.757 297 A CB -0.155 18.828 19.000 -0.029 0.000 0.991 297 A HN 0.504 nan 8.150 nan 0.000 0.503 298 N N 3.199 121.879 118.700 -0.034 0.000 2.438 298 N HA 0.124 4.864 4.740 -0.000 0.000 0.267 298 N C -1.627 173.909 175.510 0.043 0.000 1.222 298 N CA -1.697 51.357 53.050 0.008 0.000 0.930 298 N CB 1.001 39.502 38.487 0.023 0.000 1.083 298 N HN 0.365 nan 8.380 nan 0.000 0.476 299 P HA 0.079 nan 4.420 nan 0.000 0.255 299 P C 1.429 178.797 177.300 0.112 0.000 1.248 299 P CA 0.305 63.452 63.100 0.079 0.000 0.807 299 P CB 0.437 32.164 31.700 0.046 0.000 1.150 300 I N 0.025 120.664 120.570 0.115 0.000 2.226 300 I HA -0.166 4.004 4.170 -0.000 0.000 0.245 300 I C 1.667 177.935 176.117 0.252 0.000 1.100 300 I CA 0.414 61.800 61.300 0.144 0.000 1.374 300 I CB -0.786 37.274 38.000 0.099 0.000 1.057 300 I HN -0.055 nan 8.210 nan 0.000 0.413 304 W N 3.015 124.376 121.300 0.102 0.000 2.363 304 W HA -0.073 4.587 4.660 -0.000 0.000 0.296 304 W C 2.309 178.924 176.519 0.160 0.000 1.212 304 W CA 2.208 59.615 57.345 0.105 0.000 1.260 304 W CB -0.495 29.030 29.460 0.109 0.000 1.131 304 W HN 0.026 nan 8.180 nan 0.000 0.530 305 S N -0.004 115.925 115.700 0.382 0.000 2.383 305 S HA -0.139 4.331 4.470 -0.000 0.000 0.229 305 S C 2.063 176.891 174.600 0.380 0.000 1.030 305 S CA 1.583 59.989 58.200 0.344 0.000 1.002 305 S CB -0.969 62.417 63.200 0.311 0.000 0.829 305 S HN 0.416 nan 8.310 nan 0.000 0.467 306 G N 1.254 110.295 108.800 0.403 0.000 2.418 306 G HA2 -0.037 3.923 3.960 -0.000 0.000 0.217 306 G HA3 -0.037 3.923 3.960 -0.000 0.000 0.217 306 G C 1.556 176.475 174.900 0.032 0.000 1.158 306 G CA 0.843 45.992 45.100 0.082 0.000 0.771 306 G HN 0.574 nan 8.290 nan 0.000 0.545 307 A N 0.347 123.273 122.820 0.177 0.000 1.902 307 A HA 0.213 4.533 4.320 -0.000 0.000 0.217 307 A C 1.600 179.394 177.584 0.351 0.000 1.181 307 A CA 0.464 52.636 52.037 0.224 0.000 0.623 307 A CB -0.360 18.741 19.000 0.167 0.000 0.818 307 A HN 0.348 nan 8.150 nan 0.000 0.443 311 E N 0.800 121.015 120.200 0.025 0.000 2.077 311 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 311 E C 1.926 178.527 176.600 0.003 0.000 0.989 311 E CA 1.901 58.291 56.400 -0.017 0.000 0.800 311 E CB 0.091 29.683 29.700 -0.179 0.000 0.746 311 E HN 0.364 nan 8.360 nan 0.000 0.452 312 F N 0.967 120.846 119.950 -0.117 0.000 2.113 312 F HA -0.089 4.438 4.527 -0.000 0.000 0.297 312 F C 1.899 177.605 175.800 -0.157 0.000 1.103 312 F CA 1.180 59.145 58.000 -0.058 0.000 1.248 312 F CB -0.135 38.932 39.000 0.112 0.000 0.999 312 F HN -0.017 nan 8.300 nan 0.000 0.475 313 L N -0.330 120.711 121.223 -0.303 0.000 2.141 313 L HA -0.103 4.237 4.340 -0.000 0.000 0.209 313 L C 2.746 179.236 176.870 -0.633 0.000 1.094 313 L CA 1.164 55.600 54.840 -0.674 0.000 0.763 313 L CB -1.468 39.919 42.059 -1.119 0.000 0.908 313 L HN 0.326 nan 8.230 nan 0.000 0.437 314 G N -1.585 106.943 108.800 -0.453 0.000 2.418 314 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.217 314 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.217 314 G C 0.912 175.724 174.900 -0.147 0.000 1.158 314 G CA 0.802 45.727 45.100 -0.293 0.000 0.771 314 G HN 0.506 nan 8.290 nan 0.000 0.545 315 Q N -1.653 118.046 119.800 -0.169 0.000 2.108 315 Q HA -0.271 4.069 4.340 -0.000 0.000 0.376 315 Q C 1.866 177.833 176.000 -0.055 0.000 1.048 315 Q CA 1.760 57.482 55.803 -0.135 0.000 0.965 315 Q CB -1.772 26.877 28.738 -0.148 0.000 2.066 315 Q HN 0.558 nan 8.270 nan 0.000 0.828 316 G N 0.303 109.084 108.800 -0.031 0.000 3.126 316 G HA2 0.097 4.057 3.960 -0.000 0.000 0.224 316 G HA3 0.097 4.057 3.960 -0.000 0.000 0.224 316 G C -0.445 174.473 174.900 0.030 0.000 1.142 316 G CA 0.237 45.336 45.100 -0.002 0.000 0.759 316 G HN 0.269 nan 8.290 nan 0.000 0.550 317 D N 1.266 121.701 120.400 0.058 0.000 2.316 317 D HA 0.117 4.757 4.640 -0.000 0.000 0.245 317 D C 1.734 178.123 176.300 0.150 0.000 1.171 317 D CA -0.398 53.680 54.000 0.130 0.000 0.856 317 D CB 1.095 42.035 40.800 0.233 0.000 1.090 317 D HN 0.505 nan 8.370 nan 0.000 0.476 318 E N 4.006 124.266 120.200 0.100 0.000 2.097 318 E HA -0.302 4.048 4.350 -0.000 0.000 0.196 318 E C 1.575 178.208 176.600 0.055 0.000 1.000 318 E CA 0.945 57.386 56.400 0.069 0.000 0.804 318 E CB -0.262 29.468 29.700 0.050 0.000 0.740 318 E HN 0.525 nan 8.360 nan 0.000 0.454 319 R N 0.130 120.666 120.500 0.060 0.000 2.148 319 R HA -0.113 4.227 4.340 -0.000 0.000 0.227 319 R C 1.687 177.878 176.300 -0.181 0.000 1.103 319 R CA 1.366 57.436 56.100 -0.049 0.000 0.983 319 R CB -0.653 29.617 30.300 -0.051 0.000 0.874 319 R HN 0.227 nan 8.270 nan 0.000 0.451 320 Y N 1.248 121.535 120.300 -0.021 0.000 2.263 320 Y HA -0.106 4.444 4.550 -0.000 0.000 0.292 320 Y C 2.717 178.591 175.900 -0.043 0.000 1.130 320 Y CA 1.393 59.480 58.100 -0.022 0.000 1.179 320 Y CB -0.143 38.330 38.460 0.021 0.000 0.998 320 Y HN 0.118 nan 8.280 nan 0.000 0.532 321 Q N 0.780 120.641 119.800 0.102 0.000 2.079 321 Q HA -0.142 4.198 4.340 -0.000 0.000 0.200 321 Q C 2.077 178.086 176.000 0.015 0.000 0.974 321 Q CA 1.598 57.436 55.803 0.058 0.000 0.840 321 Q CB -0.114 28.649 28.738 0.042 0.000 0.898 321 Q HN 0.285 nan 8.270 nan 0.000 0.430 322 R N -0.526 119.910 120.500 -0.106 0.000 2.096 322 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 322 R C 2.209 178.225 176.300 -0.475 0.000 1.127 322 R CA 1.148 57.102 56.100 -0.243 0.000 0.968 322 R CB -0.493 29.639 30.300 -0.280 0.000 0.861 322 R HN 0.341 nan 8.270 nan 0.000 0.440 323 A N 0.931 123.387 122.820 -0.607 0.000 1.902 323 A HA -0.224 4.096 4.320 -0.000 0.000 0.217 323 A C 2.077 179.608 177.584 -0.090 0.000 1.181 323 A CA 1.545 53.338 52.037 -0.407 0.000 0.623 323 A CB -0.868 17.981 19.000 -0.252 0.000 0.818 323 A HN 0.433 nan 8.150 nan 0.000 0.443 324 H N 0.268 119.289 119.070 -0.082 0.000 2.319 324 H HA -0.159 4.397 4.556 -0.000 0.000 0.299 324 H C 1.315 176.635 175.328 -0.014 0.000 1.092 324 H CA 2.058 58.103 56.048 -0.005 0.000 1.302 324 H CB -0.253 29.534 29.762 0.040 0.000 1.373 324 H HN 0.387 nan 8.280 nan 0.000 0.497 325 D N 0.864 121.275 120.400 0.018 0.000 2.117 325 D HA -0.084 4.556 4.640 -0.000 0.000 0.197 325 D C 0.622 176.867 176.300 -0.092 0.000 0.987 325 D CA 0.806 54.790 54.000 -0.027 0.000 0.829 325 D CB -0.518 40.322 40.800 0.066 0.000 0.961 325 D HN 0.431 nan 8.370 nan 0.000 0.460 329 N N 1.687 120.276 118.700 -0.185 0.000 2.069 329 N HA -0.086 4.653 4.740 -0.000 0.000 0.191 329 N C 1.601 177.027 175.510 -0.140 0.000 1.031 329 N CA 2.142 55.118 53.050 -0.124 0.000 0.852 329 N CB 0.227 38.672 38.487 -0.069 0.000 1.018 329 N HN 0.402 nan 8.380 nan 0.000 0.423 330 A N 0.791 123.528 122.820 -0.138 0.000 1.902 330 A HA -0.057 4.263 4.320 -0.000 0.000 0.217 330 A C 2.500 179.977 177.584 -0.178 0.000 1.181 330 A CA 1.112 53.074 52.037 -0.127 0.000 0.623 330 A CB -0.737 18.207 19.000 -0.094 0.000 0.818 330 A HN 0.365 nan 8.150 nan 0.000 0.443 331 I N -0.440 119.977 120.570 -0.254 0.000 2.163 331 I HA -0.305 3.865 4.170 -0.000 0.000 0.243 331 I C 2.544 178.394 176.117 -0.444 0.000 1.085 331 I CA 1.865 62.952 61.300 -0.354 0.000 1.347 331 I CB -0.469 37.238 38.000 -0.488 0.000 1.044 331 I HN 0.427 nan 8.210 nan 0.000 0.408 332 E N 0.299 120.221 120.200 -0.463 0.000 2.058 332 E HA -0.278 4.072 4.350 -0.000 0.000 0.194 332 E C 2.310 178.786 176.600 -0.207 0.000 0.997 332 E CA 1.320 57.494 56.400 -0.376 0.000 0.801 332 E CB -0.064 29.526 29.700 -0.184 0.000 0.746 332 E HN 0.251 nan 8.360 nan 0.000 0.450 333 R N 0.166 120.573 120.500 -0.155 0.000 2.080 333 R HA -0.137 4.203 4.340 -0.000 0.000 0.236 333 R C 2.304 178.545 176.300 -0.098 0.000 1.137 333 R CA 1.061 57.101 56.100 -0.100 0.000 0.943 333 R CB -0.715 29.535 30.300 -0.082 0.000 0.846 333 R HN 0.048 nan 8.270 nan 0.000 0.431 334 V N 0.575 120.417 119.914 -0.120 0.000 2.343 334 V HA -0.232 3.888 4.120 -0.000 0.000 0.247 334 V C 2.138 178.174 176.094 -0.098 0.000 1.051 334 V CA 1.823 64.063 62.300 -0.099 0.000 1.036 334 V CB -0.386 31.376 31.823 -0.102 0.000 0.654 334 V HN 0.301 nan 8.190 nan 0.000 0.451 335 I N 0.254 120.739 120.570 -0.143 0.000 2.226 335 I HA -0.231 3.939 4.170 -0.000 0.000 0.245 335 I C 2.638 178.721 176.117 -0.058 0.000 1.100 335 I CA 1.490 62.721 61.300 -0.115 0.000 1.374 335 I CB -0.555 37.329 38.000 -0.194 0.000 1.057 335 I HN 0.293 nan 8.210 nan 0.000 0.413 336 A N 0.253 123.038 122.820 -0.058 0.000 1.933 336 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 336 A C 1.884 179.455 177.584 -0.022 0.000 1.175 336 A CA 1.968 53.991 52.037 -0.024 0.000 0.628 336 A CB -0.542 18.445 19.000 -0.021 0.000 0.814 336 A HN 0.333 nan 8.150 nan 0.000 0.444 337 D N -1.174 119.206 120.400 -0.033 0.000 2.264 337 D HA 0.118 4.758 4.640 -0.000 0.000 0.208 337 D C 1.549 177.836 176.300 -0.021 0.000 0.966 337 D CA 1.432 55.416 54.000 -0.027 0.000 0.864 337 D CB -0.242 40.539 40.800 -0.033 0.000 0.933 337 D HN 0.647 nan 8.370 nan 0.000 0.499 338 G N -0.068 108.718 108.800 -0.022 0.000 2.143 338 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.249 338 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.249 338 G C 0.460 175.349 174.900 -0.018 0.000 0.981 338 G CA 0.369 45.460 45.100 -0.015 0.000 0.665 338 G HN 0.266 nan 8.290 nan 0.000 0.528 339 S N 0.685 116.369 115.700 -0.027 0.000 4.175 339 S HA 0.475 4.945 4.470 -0.000 0.000 0.193 339 S C 0.574 175.157 174.600 -0.028 0.000 1.373 339 S CA 0.371 58.554 58.200 -0.027 0.000 0.908 339 S CB 0.079 63.260 63.200 -0.032 0.000 1.547 339 S HN 1.530 nan 8.310 nan 0.000 0.440 340 V N -0.757 119.145 119.914 -0.019 0.000 3.141 340 V HA 0.779 4.898 4.120 -0.000 0.000 0.312 340 V C 0.253 176.343 176.094 -0.007 0.000 1.157 340 V CA -1.257 61.034 62.300 -0.014 0.000 1.041 340 V CB 1.259 33.076 31.823 -0.010 0.000 1.071 340 V HN 0.411 nan 8.190 nan 0.000 0.441 341 T N -1.119 113.433 114.554 -0.003 0.000 2.788 341 T HA 0.424 4.774 4.350 -0.000 0.000 0.287 341 T C -1.812 172.889 174.700 0.002 0.000 1.007 341 T CA -1.104 60.995 62.100 -0.002 0.000 1.005 341 T CB 0.717 69.585 68.868 -0.001 0.000 1.012 341 T HN 0.602 nan 8.240 nan 0.000 0.530 342 P HA -0.102 nan 4.420 nan 0.000 0.216 342 P C 0.762 178.067 177.300 0.008 0.000 1.150 342 P CA 1.181 64.282 63.100 0.003 0.000 0.843 342 P CB -0.184 31.516 31.700 -0.001 0.000 0.787 346 G N -0.405 108.399 108.800 0.006 0.000 2.613 346 G HA2 0.533 4.493 3.960 -0.000 0.000 0.303 346 G HA3 0.533 4.493 3.960 -0.000 0.000 0.303 346 G C 0.859 175.758 174.900 -0.002 0.000 1.312 346 G CA 0.527 45.628 45.100 0.001 0.000 1.036 346 G HN 0.626 nan 8.290 nan 0.000 0.513 347 T N -1.955 112.596 114.554 -0.005 0.000 3.040 347 T HA 0.358 4.708 4.350 -0.000 0.000 0.266 347 T C 0.724 175.419 174.700 -0.009 0.000 1.005 347 T CA -0.297 61.800 62.100 -0.006 0.000 0.906 347 T CB -0.268 68.596 68.868 -0.006 0.000 1.082 347 T HN 0.181 nan 8.240 nan 0.000 0.531 348 L N 2.829 124.046 121.223 -0.009 0.000 2.421 348 L HA 0.552 4.892 4.340 -0.000 0.000 0.263 348 L C 1.012 177.875 176.870 -0.012 0.000 1.122 348 L CA -0.903 53.930 54.840 -0.012 0.000 0.804 348 L CB 1.178 43.229 42.059 -0.013 0.000 1.150 348 L HN 0.348 nan 8.230 nan 0.000 0.457 349 S N -0.295 115.396 115.700 -0.014 0.000 2.669 349 S HA 0.157 4.627 4.470 -0.000 0.000 0.270 349 S C 1.033 175.626 174.600 -0.012 0.000 1.225 349 S CA -0.371 57.820 58.200 -0.015 0.000 0.991 349 S CB 1.390 64.579 63.200 -0.019 0.000 0.987 349 S HN 0.638 nan 8.310 nan 0.000 0.552 350 T N 1.718 116.265 114.554 -0.011 0.000 2.665 350 T HA -0.173 4.176 4.350 -0.000 0.000 0.268 350 T C 1.798 176.495 174.700 -0.005 0.000 1.035 350 T CA 2.221 64.319 62.100 -0.005 0.000 1.151 350 T CB -0.577 68.291 68.868 -0.001 0.000 0.862 350 T HN 0.672 nan 8.240 nan 0.000 0.438 351 Q N 0.805 120.599 119.800 -0.010 0.000 2.172 351 Q HA 0.035 4.375 4.340 -0.000 0.000 0.200 351 Q C 2.462 178.454 176.000 -0.013 0.000 0.964 351 Q CA 1.072 56.868 55.803 -0.011 0.000 0.855 351 Q CB -0.239 28.490 28.738 -0.014 0.000 0.918 351 Q HN 0.589 nan 8.270 nan 0.000 0.444 352 Q N -0.515 119.277 119.800 -0.014 0.000 2.119 352 Q HA -0.101 4.239 4.340 -0.000 0.000 0.201 352 Q C 2.025 178.016 176.000 -0.016 0.000 0.972 352 Q CA 1.412 57.206 55.803 -0.015 0.000 0.847 352 Q CB 0.036 28.765 28.738 -0.015 0.000 0.903 352 Q HN 0.232 nan 8.270 nan 0.000 0.433 353 V N 0.278 120.183 119.914 -0.015 0.000 2.358 353 V HA -0.172 3.948 4.120 -0.000 0.000 0.246 353 V C 2.230 178.314 176.094 -0.017 0.000 1.047 353 V CA 1.918 64.207 62.300 -0.017 0.000 1.035 353 V CB -1.141 30.674 31.823 -0.013 0.000 0.658 353 V HN 0.516 nan 8.190 nan 0.000 0.452 354 G N -0.194 108.601 108.800 -0.009 0.000 2.440 354 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 354 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 354 G C 1.761 176.654 174.900 -0.013 0.000 1.154 354 G CA 1.134 46.231 45.100 -0.006 0.000 0.767 354 G HN 0.606 nan 8.290 nan 0.000 0.552 355 A N 1.071 123.882 122.820 -0.015 0.000 1.898 355 A HA 0.310 4.630 4.320 -0.000 0.000 0.216 355 A C 2.814 180.385 177.584 -0.021 0.000 1.181 355 A CA 2.172 54.199 52.037 -0.017 0.000 0.620 355 A CB -0.741 18.249 19.000 -0.016 0.000 0.819 355 A HN 0.781 nan 8.150 nan 0.000 0.442 356 A N -0.038 122.768 122.820 -0.024 0.000 1.902 356 A HA -0.072 4.248 4.320 -0.000 0.000 0.217 356 A C 2.115 179.677 177.584 -0.037 0.000 1.181 356 A CA 1.531 53.550 52.037 -0.030 0.000 0.623 356 A CB -0.577 18.404 19.000 -0.032 0.000 0.818 356 A HN 0.496 nan 8.150 nan 0.000 0.443 357 I N -0.967 119.579 120.570 -0.039 0.000 2.252 357 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 357 I C 2.826 178.921 176.117 -0.037 0.000 1.102 357 I CA 1.442 62.713 61.300 -0.048 0.000 1.385 357 I CB -0.260 37.710 38.000 -0.050 0.000 1.064 357 I HN 0.397 nan 8.210 nan 0.000 0.414 358 S N 0.504 116.189 115.700 -0.025 0.000 2.368 358 S HA -0.268 4.202 4.470 -0.000 0.000 0.225 358 S C 1.775 176.362 174.600 -0.022 0.000 1.030 358 S CA 2.155 60.344 58.200 -0.019 0.000 0.999 358 S CB -0.291 62.901 63.200 -0.014 0.000 0.844 358 S HN 0.472 nan 8.310 nan 0.000 0.459 359 D N -0.061 120.324 120.400 -0.024 0.000 2.117 359 D HA -0.064 4.575 4.640 -0.000 0.000 0.198 359 D C 1.992 178.274 176.300 -0.029 0.000 0.982 359 D CA 1.779 55.764 54.000 -0.025 0.000 0.828 359 D CB -0.418 40.368 40.800 -0.024 0.000 0.967 359 D HN 0.402 nan 8.370 nan 0.000 0.464 360 T N 0.448 114.982 114.554 -0.034 0.000 2.708 360 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 360 T C 2.008 176.687 174.700 -0.036 0.000 1.037 360 T CA 1.074 63.151 62.100 -0.038 0.000 1.146 360 T CB -0.518 68.321 68.868 -0.049 0.000 0.865 360 T HN 0.188 nan 8.240 nan 0.000 0.435 361 L N 0.847 122.049 121.223 -0.034 0.000 2.012 361 L HA -0.143 4.197 4.340 -0.000 0.000 0.210 361 L C 2.686 179.539 176.870 -0.028 0.000 1.073 361 L CA 1.762 56.587 54.840 -0.025 0.000 0.748 361 L CB -0.546 41.504 42.059 -0.015 0.000 0.891 361 L HN 0.285 nan 8.230 nan 0.000 0.431 362 A N -0.382 122.419 122.820 -0.032 0.000 2.019 362 A HA -0.178 4.142 4.320 -0.000 0.000 0.219 362 A C 2.221 179.779 177.584 -0.043 0.000 1.164 362 A CA 1.517 53.529 52.037 -0.041 0.000 0.644 362 A CB -0.477 18.503 19.000 -0.033 0.000 0.805 362 A HN 0.544 nan 8.150 nan 0.000 0.449 363 R N -1.022 119.457 120.500 -0.035 0.000 2.334 363 R HA 0.325 4.665 4.340 -0.000 0.000 0.216 363 R C 0.077 176.358 176.300 -0.031 0.000 0.905 363 R CA -0.347 55.733 56.100 -0.032 0.000 1.064 363 R CB -0.104 30.180 30.300 -0.028 0.000 1.046 363 R HN 0.413 nan 8.270 nan 0.000 0.508 364 L N 0.000 121.204 121.223 -0.031 0.000 2.949 364 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 364 L CA 0.000 54.826 54.840 -0.023 0.000 0.813 364 L CB 0.000 42.051 42.059 -0.013 0.000 0.961 364 L HN 0.000 nan 8.230 nan 0.000 0.502