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 3k32_1_C DATA FIRST_RESID 3 DATA SEQUENCE LXDVHVLFSG GKDSSLSAVI LKKLGYNPHL ITINFGVIPS YKLAEETAKI DATA SEQUENCE LGFKHKVITL DRKIVEKAAD XIIEHKYPGP AIQYVHKTVL EILADEYSIL DATA SEQUENCE ADGTRRDDRV PKLSYSEIQS LEXRKNIQYI TPLXGFGYKT LRHLASEFFI DATA SEQUENCE LEEIKXXXKL SSDYEAEIRH ILKERGESPE KYFPEHKQTR VVGLKKEI 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.845 176.870 -0.041 0.000 1.165 3 L CA 0.000 54.797 54.840 -0.071 0.000 0.813 3 L CB 0.000 42.038 42.059 -0.036 0.000 0.961 6 V N 1.638 121.477 119.914 -0.125 0.000 2.888 6 V HA 0.556 4.676 4.120 -0.001 0.000 0.309 6 V C -1.571 174.312 176.094 -0.352 0.000 1.114 6 V CA -0.410 61.784 62.300 -0.176 0.000 0.940 6 V CB 1.900 33.561 31.823 -0.270 0.000 1.021 6 V HN 0.627 nan 8.190 nan 0.000 0.426 7 H N 4.210 123.173 119.070 -0.179 0.000 2.519 7 H HA 0.664 5.219 4.556 -0.001 0.000 0.316 7 H C -0.431 174.801 175.328 -0.160 0.000 1.065 7 H CA -0.383 55.508 56.048 -0.262 0.000 1.264 7 H CB 1.746 31.132 29.762 -0.627 0.000 1.413 7 H HN 0.520 nan 8.280 nan 0.000 0.465 8 V N 5.122 125.013 119.914 -0.038 0.000 2.384 8 V HA 0.152 4.271 4.120 -0.001 0.000 0.287 8 V C 0.270 176.432 176.094 0.115 0.000 1.020 8 V CA -0.828 61.491 62.300 0.032 0.000 0.850 8 V CB 1.330 33.164 31.823 0.019 0.000 0.987 8 V HN 0.654 nan 8.190 nan 0.000 0.436 9 L N 5.459 126.773 121.223 0.152 0.000 2.477 9 L HA 0.298 4.637 4.340 -0.001 0.000 0.272 9 L C -0.593 176.423 176.870 0.243 0.000 1.157 9 L CA 0.500 55.452 54.840 0.187 0.000 0.889 9 L CB 0.066 42.259 42.059 0.224 0.000 1.158 9 L HN 0.626 nan 8.230 nan 0.000 0.473 10 F N 2.561 122.545 119.950 0.057 0.000 2.539 10 F HA 0.266 4.793 4.527 -0.000 0.000 0.318 10 F C 0.690 176.520 175.800 0.049 0.000 1.135 10 F CA -0.434 57.607 58.000 0.068 0.000 0.915 10 F CB 1.955 41.029 39.000 0.123 0.000 1.176 10 F HN 0.426 nan 8.300 nan 0.000 0.440 11 S N 2.641 117.950 115.700 -0.652 0.000 2.505 11 S HA 0.395 4.864 4.470 -0.001 0.000 0.216 11 S C 1.399 175.603 174.600 -0.659 0.000 1.018 11 S CA 0.473 58.373 58.200 -0.499 0.000 0.911 11 S CB 0.446 63.418 63.200 -0.379 0.000 0.818 11 S HN 1.853 nan 8.310 nan 0.000 0.497 12 G N 0.758 108.752 108.800 -1.344 0.000 2.241 12 G HA2 -0.128 3.832 3.960 -0.001 0.000 0.244 12 G HA3 -0.128 3.832 3.960 -0.001 0.000 0.244 12 G C 0.609 175.250 174.900 -0.432 0.000 0.998 12 G CA -0.005 44.631 45.100 -0.773 0.000 0.621 12 G HN 1.119 nan 8.290 nan 0.000 0.519 13 G N -0.333 108.241 108.800 -0.377 0.000 2.684 13 G HA2 0.439 4.399 3.960 -0.001 0.000 0.255 13 G HA3 0.439 4.399 3.960 -0.001 0.000 0.255 13 G C 0.932 175.741 174.900 -0.151 0.000 1.219 13 G CA 0.770 45.767 45.100 -0.172 0.000 0.901 13 G HN 0.462 nan 8.290 nan 0.000 0.548 14 K N -0.675 119.688 120.400 -0.062 0.000 2.001 14 K HA -0.185 4.134 4.320 -0.001 0.000 0.223 14 K C 2.101 178.753 176.600 0.086 0.000 1.055 14 K CA 2.379 58.661 56.287 -0.007 0.000 0.965 14 K CB -0.124 32.409 32.500 0.055 0.000 0.730 14 K HN 0.524 nan 8.250 nan 0.000 0.449 15 D N -0.423 120.022 120.400 0.075 0.000 2.092 15 D HA -0.165 4.475 4.640 -0.001 0.000 0.193 15 D C 2.007 178.356 176.300 0.081 0.000 0.994 15 D CA 1.260 55.311 54.000 0.085 0.000 0.828 15 D CB -0.621 40.222 40.800 0.072 0.000 0.963 15 D HN 0.170 nan 8.370 nan 0.000 0.450 16 S N 0.050 115.754 115.700 0.007 0.000 2.380 16 S HA -0.201 4.268 4.470 -0.001 0.000 0.229 16 S C 2.165 176.856 174.600 0.153 0.000 1.043 16 S CA 1.893 60.080 58.200 -0.023 0.000 1.038 16 S CB -0.185 62.822 63.200 -0.322 0.000 0.872 16 S HN 0.109 nan 8.310 nan 0.000 0.456 17 S N 1.112 116.896 115.700 0.141 0.000 2.368 17 S HA 0.062 4.531 4.470 -0.001 0.000 0.225 17 S C 1.778 176.655 174.600 0.463 0.000 1.030 17 S CA 1.233 59.623 58.200 0.316 0.000 0.999 17 S CB -0.457 62.688 63.200 -0.092 0.000 0.844 17 S HN 0.477 nan 8.310 nan 0.000 0.459 18 L N 1.687 123.168 121.223 0.430 0.000 2.079 18 L HA -0.162 4.178 4.340 -0.001 0.000 0.210 18 L C 2.750 179.745 176.870 0.209 0.000 1.081 18 L CA 1.544 56.594 54.840 0.350 0.000 0.752 18 L CB -0.795 41.367 42.059 0.173 0.000 0.896 18 L HN 0.462 nan 8.230 nan 0.000 0.433 19 S N -0.175 115.624 115.700 0.166 0.000 2.383 19 S HA -0.155 4.315 4.470 -0.001 0.000 0.227 19 S C 2.159 176.825 174.600 0.111 0.000 1.026 19 S CA 0.814 59.074 58.200 0.100 0.000 0.981 19 S CB -0.409 62.846 63.200 0.091 0.000 0.818 19 S HN 0.362 nan 8.310 nan 0.000 0.472 20 A N 1.607 124.549 122.820 0.202 0.000 1.877 20 A HA 0.054 4.374 4.320 -0.001 0.000 0.216 20 A C 2.461 180.135 177.584 0.149 0.000 1.186 20 A CA 1.750 53.873 52.037 0.142 0.000 0.620 20 A CB -1.215 17.969 19.000 0.306 0.000 0.822 20 A HN 0.453 nan 8.150 nan 0.000 0.443 21 V N 0.225 120.333 119.914 0.323 0.000 2.358 21 V HA -0.245 3.875 4.120 -0.001 0.000 0.246 21 V C 2.429 178.577 176.094 0.091 0.000 1.047 21 V CA 1.867 64.330 62.300 0.271 0.000 1.035 21 V CB -0.614 31.368 31.823 0.264 0.000 0.658 21 V HN 0.553 nan 8.190 nan 0.000 0.452 22 I N -0.773 119.850 120.570 0.087 0.000 2.127 22 I HA -0.249 3.920 4.170 -0.001 0.000 0.241 22 I C 2.414 178.560 176.117 0.049 0.000 1.075 22 I CA 1.253 62.581 61.300 0.047 0.000 1.334 22 I CB -0.371 37.634 38.000 0.008 0.000 1.040 22 I HN 0.269 nan 8.210 nan 0.000 0.405 23 L N 1.082 122.322 121.223 0.029 0.000 2.013 23 L HA -0.247 4.093 4.340 -0.001 0.000 0.212 23 L C 2.487 179.415 176.870 0.097 0.000 1.073 23 L CA 1.936 56.799 54.840 0.039 0.000 0.753 23 L CB -1.245 40.755 42.059 -0.099 0.000 0.890 23 L HN 0.231 nan 8.230 nan 0.000 0.432 24 K N -0.156 120.239 120.400 -0.007 0.000 2.148 24 K HA -0.138 4.182 4.320 -0.001 0.000 0.204 24 K C 1.891 178.500 176.600 0.016 0.000 1.050 24 K CA 1.337 57.609 56.287 -0.026 0.000 0.942 24 K CB -0.081 32.375 32.500 -0.073 0.000 0.724 24 K HN 0.098 nan 8.250 nan 0.000 0.446 25 K N 0.303 120.710 120.400 0.013 0.000 2.362 25 K HA -0.006 4.313 4.320 -0.001 0.000 0.200 25 K C 1.286 177.897 176.600 0.018 0.000 1.046 25 K CA 0.840 57.121 56.287 -0.010 0.000 0.952 25 K CB 0.071 32.542 32.500 -0.048 0.000 0.753 25 K HN 0.287 nan 8.250 nan 0.000 0.466 26 L N -0.311 120.949 121.223 0.062 0.000 2.628 26 L HA 0.139 4.479 4.340 -0.001 0.000 0.229 26 L C 0.912 177.768 176.870 -0.023 0.000 1.137 26 L CA 0.210 55.090 54.840 0.068 0.000 0.909 26 L CB 0.177 42.333 42.059 0.162 0.000 1.137 26 L HN 0.305 nan 8.230 nan 0.000 0.470 27 G N -1.162 107.615 108.800 -0.038 0.000 2.144 27 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.218 27 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.218 27 G C -0.119 174.655 174.900 -0.210 0.000 0.988 27 G CA -0.537 44.482 45.100 -0.136 0.000 0.659 27 G HN 0.223 nan 8.290 nan 0.000 0.522 28 Y N 0.276 120.539 120.300 -0.063 0.000 2.374 28 Y HA 0.493 5.043 4.550 -0.000 0.000 0.322 28 Y C 0.937 176.765 175.900 -0.120 0.000 1.275 28 Y CA -0.535 57.518 58.100 -0.079 0.000 1.307 28 Y CB 0.881 39.290 38.460 -0.086 0.000 1.282 28 Y HN 0.124 nan 8.280 nan 0.000 0.509 29 N N 3.030 121.776 118.700 0.078 0.000 2.589 29 N HA 0.288 5.028 4.740 -0.001 0.000 0.232 29 N C -2.927 172.541 175.510 -0.070 0.000 1.015 29 N CA -1.861 51.170 53.050 -0.031 0.000 0.931 29 N CB 0.708 39.216 38.487 0.035 0.000 1.150 29 N HN 0.206 nan 8.380 nan 0.000 0.512 30 P HA 0.156 nan 4.420 nan 0.000 0.281 30 P C -1.341 175.742 177.300 -0.363 0.000 1.286 30 P CA -0.063 62.821 63.100 -0.360 0.000 0.772 30 P CB 0.391 31.698 31.700 -0.654 0.000 0.862 31 H N 3.002 121.803 119.070 -0.448 0.000 2.741 31 H HA 0.256 4.812 4.556 -0.001 0.000 0.282 31 H C 0.012 175.163 175.328 -0.295 0.000 1.122 31 H CA -0.562 55.258 56.048 -0.379 0.000 1.293 31 H CB -0.098 29.341 29.762 -0.539 0.000 1.415 31 H HN 0.201 nan 8.280 nan 0.000 0.472 32 L N 4.868 125.989 121.223 -0.170 0.000 2.455 32 L HA 0.151 4.490 4.340 -0.001 0.000 0.272 32 L C 0.539 177.316 176.870 -0.155 0.000 1.174 32 L CA 0.132 54.874 54.840 -0.162 0.000 0.869 32 L CB -0.342 41.518 42.059 -0.332 0.000 1.130 32 L HN 0.611 nan 8.230 nan 0.000 0.474 33 I N -0.707 119.822 120.570 -0.068 0.000 2.569 33 I HA 0.668 4.838 4.170 -0.001 0.000 0.296 33 I C -0.472 175.661 176.117 0.027 0.000 1.028 33 I CA -0.401 60.818 61.300 -0.136 0.000 1.082 33 I CB 2.316 40.242 38.000 -0.123 0.000 1.264 33 I HN 0.363 nan 8.210 nan 0.000 0.429 34 T N 6.496 121.027 114.554 -0.038 0.000 2.848 34 T HA 0.584 4.934 4.350 -0.001 0.000 0.285 34 T C -0.248 174.459 174.700 0.011 0.000 0.995 34 T CA -0.325 61.845 62.100 0.117 0.000 0.970 34 T CB 1.748 70.811 68.868 0.326 0.000 0.976 34 T HN 0.432 nan 8.240 nan 0.000 0.441 35 I N 3.694 124.286 120.570 0.036 0.000 2.385 35 I HA 0.372 4.541 4.170 -0.001 0.000 0.294 35 I C 0.411 176.478 176.117 -0.084 0.000 0.988 35 I CA -0.503 60.759 61.300 -0.064 0.000 1.265 35 I CB 0.874 38.865 38.000 -0.015 0.000 1.388 35 I HN 0.476 nan 8.210 nan 0.000 0.480 36 N N 5.108 123.673 118.700 -0.225 0.000 2.238 36 N HA 0.343 5.083 4.740 -0.001 0.000 0.302 36 N C -0.756 174.569 175.510 -0.308 0.000 1.072 36 N CA -0.443 52.540 53.050 -0.112 0.000 0.792 36 N CB 1.601 40.103 38.487 0.025 0.000 1.425 36 N HN 0.358 nan 8.380 nan 0.000 0.478 37 F N 0.829 120.838 119.950 0.097 0.000 2.647 37 F HA 0.324 4.850 4.527 -0.000 0.000 0.300 37 F C 1.715 177.550 175.800 0.058 0.000 1.106 37 F CA -0.042 57.999 58.000 0.068 0.000 1.313 37 F CB 0.367 39.407 39.000 0.068 0.000 1.007 37 F HN 0.789 nan 8.300 nan 0.000 0.536 38 G N 0.346 109.250 108.800 0.174 0.000 2.179 38 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.257 38 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.257 38 G C 0.847 175.815 174.900 0.113 0.000 1.010 38 G CA 0.638 45.813 45.100 0.125 0.000 0.736 38 G HN 0.294 nan 8.290 nan 0.000 0.513 39 V N -0.022 119.967 119.914 0.125 0.000 2.581 39 V HA 0.400 4.520 4.120 -0.001 0.000 0.240 39 V C 1.315 177.367 176.094 -0.069 0.000 1.054 39 V CA 1.961 64.297 62.300 0.060 0.000 1.076 39 V CB -0.071 31.812 31.823 0.101 0.000 0.748 39 V HN 0.731 nan 8.190 nan 0.000 0.474 40 I N -2.635 117.901 120.570 -0.057 0.000 3.006 40 I HA 0.458 4.628 4.170 -0.001 0.000 0.306 40 I C -2.836 173.258 176.117 -0.038 0.000 1.250 40 I CA -2.253 58.970 61.300 -0.130 0.000 0.996 40 I CB 2.377 40.197 38.000 -0.300 0.000 1.261 40 I HN -0.114 nan 8.210 nan 0.000 0.442 41 P HA 0.058 nan 4.420 nan 0.000 0.218 41 P C 0.557 177.539 177.300 -0.530 0.000 1.793 41 P CA -0.123 62.780 63.100 -0.329 0.000 0.941 41 P CB -0.102 31.383 31.700 -0.358 0.000 1.919 42 S N -0.341 115.236 115.700 -0.205 0.000 2.720 42 S HA -0.099 4.371 4.470 -0.001 0.000 0.222 42 S C 1.130 175.671 174.600 -0.098 0.000 0.958 42 S CA -0.209 57.908 58.200 -0.138 0.000 0.943 42 S CB -1.213 61.973 63.200 -0.023 0.000 0.779 42 S HN 0.380 nan 8.310 nan 0.000 0.526 43 Y N -0.176 120.133 120.300 0.014 0.000 2.458 43 Y HA 0.548 5.098 4.550 -0.001 0.000 0.256 43 Y C 1.465 177.376 175.900 0.018 0.000 1.159 43 Y CA -1.273 56.849 58.100 0.036 0.000 1.261 43 Y CB -0.332 38.181 38.460 0.089 0.000 1.119 43 Y HN 0.017 nan 8.280 nan 0.000 0.524 44 K N 1.148 121.390 120.400 -0.264 0.000 2.020 44 K HA -0.186 4.133 4.320 -0.001 0.000 0.212 44 K C 2.017 178.598 176.600 -0.032 0.000 1.050 44 K CA 1.954 58.165 56.287 -0.126 0.000 0.929 44 K CB -0.353 32.034 32.500 -0.189 0.000 0.714 44 K HN 0.348 nan 8.250 nan 0.000 0.443 45 L N 0.802 121.992 121.223 -0.054 0.000 2.093 45 L HA -0.081 4.259 4.340 -0.001 0.000 0.208 45 L C 2.171 179.019 176.870 -0.037 0.000 1.085 45 L CA 1.892 56.700 54.840 -0.054 0.000 0.755 45 L CB -1.020 40.994 42.059 -0.075 0.000 0.904 45 L HN 0.198 nan 8.230 nan 0.000 0.435 46 A N -0.116 122.700 122.820 -0.006 0.000 1.902 46 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 46 A C 2.060 179.595 177.584 -0.082 0.000 1.181 46 A CA 1.510 53.582 52.037 0.058 0.000 0.623 46 A CB -0.466 18.635 19.000 0.167 0.000 0.818 46 A HN 0.587 nan 8.150 nan 0.000 0.443 47 E N -0.247 119.839 120.200 -0.191 0.000 2.085 47 E HA -0.219 4.130 4.350 -0.001 0.000 0.194 47 E C 2.030 178.539 176.600 -0.152 0.000 0.994 47 E CA 1.443 57.663 56.400 -0.300 0.000 0.801 47 E CB -0.195 29.500 29.700 -0.010 0.000 0.743 47 E HN 0.734 nan 8.360 nan 0.000 0.453 48 E N 0.036 120.194 120.200 -0.070 0.000 2.051 48 E HA -0.146 4.204 4.350 -0.001 0.000 0.192 48 E C 2.173 178.739 176.600 -0.057 0.000 0.991 48 E CA 1.555 57.923 56.400 -0.055 0.000 0.799 48 E CB -0.098 29.576 29.700 -0.044 0.000 0.748 48 E HN 0.188 nan 8.360 nan 0.000 0.449 49 T N 1.037 115.577 114.554 -0.025 0.000 2.833 49 T HA -0.133 4.217 4.350 -0.001 0.000 0.269 49 T C 1.968 176.664 174.700 -0.006 0.000 1.054 49 T CA 1.064 63.167 62.100 0.006 0.000 1.135 49 T CB -0.174 68.740 68.868 0.078 0.000 0.869 49 T HN 0.235 nan 8.240 nan 0.000 0.466 50 A N 1.829 124.618 122.820 -0.051 0.000 1.877 50 A HA -0.097 4.222 4.320 -0.001 0.000 0.216 50 A C 2.289 179.777 177.584 -0.161 0.000 1.186 50 A CA 1.515 53.440 52.037 -0.187 0.000 0.620 50 A CB -0.464 18.369 19.000 -0.278 0.000 0.822 50 A HN 0.413 nan 8.150 nan 0.000 0.443 51 K N -0.607 119.721 120.400 -0.119 0.000 2.103 51 K HA -0.110 4.209 4.320 -0.001 0.000 0.207 51 K C 1.744 178.272 176.600 -0.120 0.000 1.048 51 K CA 1.644 57.872 56.287 -0.098 0.000 0.930 51 K CB -0.353 32.107 32.500 -0.067 0.000 0.716 51 K HN 0.564 nan 8.250 nan 0.000 0.444 52 I N 0.459 120.957 120.570 -0.121 0.000 2.252 52 I HA -0.249 3.921 4.170 -0.001 0.000 0.245 52 I C 1.749 177.754 176.117 -0.185 0.000 1.102 52 I CA 0.649 61.875 61.300 -0.123 0.000 1.385 52 I CB -0.064 37.875 38.000 -0.103 0.000 1.064 52 I HN 0.077 nan 8.210 nan 0.000 0.414 53 L N 0.498 121.559 121.223 -0.270 0.000 2.217 53 L HA 0.040 4.380 4.340 -0.001 0.000 0.211 53 L C 1.718 178.168 176.870 -0.700 0.000 1.107 53 L CA 1.467 56.008 54.840 -0.498 0.000 0.783 53 L CB -1.655 40.036 42.059 -0.613 0.000 0.919 53 L HN 0.480 nan 8.230 nan 0.000 0.442 54 G N -1.418 107.115 108.800 -0.446 0.000 2.182 54 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.248 54 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.248 54 G C -0.046 174.727 174.900 -0.212 0.000 1.042 54 G CA -0.129 44.788 45.100 -0.306 0.000 0.775 54 G HN 0.102 nan 8.290 nan 0.000 0.501 55 F N 0.246 120.120 119.950 -0.126 0.000 2.492 55 F HA 0.580 5.107 4.527 -0.001 0.000 0.327 55 F C 0.969 176.668 175.800 -0.168 0.000 1.079 55 F CA -2.011 55.888 58.000 -0.168 0.000 0.967 55 F CB 1.244 40.114 39.000 -0.217 0.000 1.169 55 F HN -0.035 nan 8.300 nan 0.000 0.472 56 K N 1.116 121.518 120.400 0.003 0.000 2.524 56 K HA 0.092 4.412 4.320 -0.001 0.000 0.279 56 K C -0.802 175.786 176.600 -0.019 0.000 0.993 56 K CA 0.628 56.868 56.287 -0.078 0.000 1.030 56 K CB 0.120 32.458 32.500 -0.270 0.000 0.891 56 K HN 0.671 nan 8.250 nan 0.000 0.488 57 H N 1.036 120.053 119.070 -0.087 0.000 2.930 57 H HA 0.421 4.977 4.556 -0.001 0.000 0.371 57 H C -1.481 173.825 175.328 -0.036 0.000 1.169 57 H CA -0.856 55.146 56.048 -0.078 0.000 1.157 57 H CB 1.535 31.249 29.762 -0.079 0.000 1.789 57 H HN 0.441 nan 8.280 nan 0.000 0.547 58 K N 3.663 123.655 120.400 -0.681 0.000 2.502 58 K HA 0.477 4.797 4.320 -0.001 0.000 0.257 58 K C -1.706 174.581 176.600 -0.523 0.000 0.938 58 K CA -0.884 55.166 56.287 -0.396 0.000 0.819 58 K CB 2.315 34.708 32.500 -0.179 0.000 1.333 58 K HN 0.400 nan 8.250 nan 0.000 0.434 59 V N 4.776 124.506 119.914 -0.306 0.000 2.427 59 V HA 0.441 4.561 4.120 -0.001 0.000 0.286 59 V C -0.037 175.933 176.094 -0.207 0.000 1.034 59 V CA -0.643 61.482 62.300 -0.292 0.000 0.893 59 V CB 1.281 32.836 31.823 -0.446 0.000 0.982 59 V HN 0.595 nan 8.190 nan 0.000 0.452 60 I N 3.742 124.209 120.570 -0.171 0.000 2.389 60 I HA 0.333 4.502 4.170 -0.001 0.000 0.288 60 I C 0.036 176.052 176.117 -0.169 0.000 0.999 60 I CA -0.211 61.011 61.300 -0.130 0.000 1.129 60 I CB 2.044 39.998 38.000 -0.077 0.000 1.288 60 I HN 0.504 nan 8.210 nan 0.000 0.444 61 T N 7.038 121.504 114.554 -0.146 0.000 2.733 61 T HA 0.487 4.837 4.350 -0.001 0.000 0.294 61 T C -0.104 174.506 174.700 -0.149 0.000 0.956 61 T CA -0.366 61.642 62.100 -0.154 0.000 0.987 61 T CB 0.782 69.597 68.868 -0.088 0.000 0.920 61 T HN 0.104 nan 8.240 nan 0.000 0.470 62 L N 1.996 123.075 121.223 -0.241 0.000 2.299 62 L HA 0.521 4.860 4.340 -0.001 0.000 0.268 62 L C 0.584 177.490 176.870 0.060 0.000 1.012 62 L CA -0.957 53.805 54.840 -0.131 0.000 0.816 62 L CB 0.776 42.707 42.059 -0.213 0.000 1.355 62 L HN 0.512 nan 8.230 nan 0.000 0.457 63 D N 0.288 120.776 120.400 0.146 0.000 2.417 63 D HA 0.007 4.647 4.640 -0.001 0.000 0.250 63 D C 1.112 177.586 176.300 0.291 0.000 1.166 63 D CA 0.144 54.249 54.000 0.175 0.000 0.881 63 D CB 0.884 41.753 40.800 0.114 0.000 1.164 63 D HN 0.429 nan 8.370 nan 0.000 0.467 64 R N 4.232 124.863 120.500 0.218 0.000 2.193 64 R HA -0.150 4.190 4.340 -0.001 0.000 0.229 64 R C 1.966 178.306 176.300 0.068 0.000 1.110 64 R CA 1.099 57.306 56.100 0.179 0.000 0.988 64 R CB 0.065 30.442 30.300 0.128 0.000 0.871 64 R HN 0.367 nan 8.270 nan 0.000 0.458 65 K N 1.170 121.615 120.400 0.075 0.000 2.074 65 K HA -0.197 4.123 4.320 -0.001 0.000 0.209 65 K C 1.856 178.473 176.600 0.029 0.000 1.048 65 K CA 1.923 58.235 56.287 0.042 0.000 0.926 65 K CB -0.286 32.245 32.500 0.051 0.000 0.713 65 K HN 0.304 nan 8.250 nan 0.000 0.444 66 I N 0.841 121.447 120.570 0.059 0.000 2.236 66 I HA -0.288 3.882 4.170 -0.001 0.000 0.249 66 I C 2.391 178.475 176.117 -0.054 0.000 1.102 66 I CA 1.161 62.502 61.300 0.068 0.000 1.365 66 I CB -0.112 37.940 38.000 0.086 0.000 1.051 66 I HN 0.036 nan 8.210 nan 0.000 0.420 67 V N -0.317 119.413 119.914 -0.308 0.000 3.307 67 V HA -0.052 4.068 4.120 -0.001 0.000 0.253 67 V C 2.234 178.230 176.094 -0.163 0.000 1.149 67 V CA 0.860 62.919 62.300 -0.401 0.000 1.112 67 V CB -0.222 31.086 31.823 -0.858 0.000 0.777 67 V HN 0.299 nan 8.190 nan 0.000 0.464 68 E N 0.447 120.589 120.200 -0.097 0.000 2.085 68 E HA -0.287 4.063 4.350 -0.001 0.000 0.194 68 E C 2.074 178.637 176.600 -0.062 0.000 0.994 68 E CA 1.487 57.856 56.400 -0.050 0.000 0.801 68 E CB -0.122 29.563 29.700 -0.025 0.000 0.743 68 E HN 0.569 nan 8.360 nan 0.000 0.453 69 K N 0.602 120.959 120.400 -0.072 0.000 2.103 69 K HA -0.039 4.280 4.320 -0.001 0.000 0.204 69 K C 2.107 178.615 176.600 -0.153 0.000 1.052 69 K CA 0.976 57.183 56.287 -0.134 0.000 0.945 69 K CB -0.023 32.359 32.500 -0.196 0.000 0.722 69 K HN 0.039 nan 8.250 nan 0.000 0.443 70 A N 1.450 124.225 122.820 -0.075 0.000 1.865 70 A HA -0.172 4.147 4.320 -0.001 0.000 0.217 70 A C 2.404 179.961 177.584 -0.045 0.000 1.191 70 A CA 2.118 54.137 52.037 -0.030 0.000 0.623 70 A CB -1.156 17.850 19.000 0.010 0.000 0.826 70 A HN 0.487 nan 8.150 nan 0.000 0.444 71 A N 0.000 122.799 122.820 -0.036 0.000 1.873 71 A HA -0.144 4.176 4.320 -0.001 0.000 0.218 71 A C 1.144 178.685 177.584 -0.071 0.000 1.193 71 A CA 1.652 53.671 52.037 -0.029 0.000 0.629 71 A CB -0.920 18.073 19.000 -0.012 0.000 0.826 71 A HN 0.539 nan 8.150 nan 0.000 0.447 75 I N 1.969 122.386 120.570 -0.254 0.000 2.202 75 I HA -0.214 3.956 4.170 -0.001 0.000 0.242 75 I C 2.452 178.473 176.117 -0.160 0.000 1.091 75 I CA 1.913 63.102 61.300 -0.186 0.000 1.368 75 I CB -1.059 36.880 38.000 -0.101 0.000 1.058 75 I HN 0.394 nan 8.210 nan 0.000 0.410 76 E N 0.531 120.617 120.200 -0.190 0.000 2.031 76 E HA -0.261 4.088 4.350 -0.001 0.000 0.193 76 E C 2.208 178.648 176.600 -0.266 0.000 0.994 76 E CA 1.728 57.982 56.400 -0.245 0.000 0.800 76 E CB -0.115 29.379 29.700 -0.344 0.000 0.752 76 E HN 0.583 nan 8.360 nan 0.000 0.447 77 H N -0.106 118.833 119.070 -0.218 0.000 2.436 77 H HA 0.093 4.649 4.556 -0.001 0.000 0.294 77 H C 0.292 175.585 175.328 -0.058 0.000 1.048 77 H CA 1.119 57.016 56.048 -0.252 0.000 1.353 77 H CB 0.435 29.762 29.762 -0.726 0.000 1.414 77 H HN 0.019 nan 8.280 nan 0.000 0.536 78 K N -0.736 119.638 120.400 -0.044 0.000 3.281 78 K HA -0.215 4.105 4.320 -0.001 0.000 0.295 78 K C -1.231 175.530 176.600 0.267 0.000 1.233 78 K CA 1.096 57.422 56.287 0.064 0.000 0.866 78 K CB -2.761 29.888 32.500 0.247 0.000 1.265 78 K HN 0.702 nan 8.250 nan 0.000 0.482 79 Y N -4.113 116.133 120.300 -0.091 0.000 2.592 79 Y HA 0.555 5.104 4.550 -0.001 0.000 0.334 79 Y C -2.389 173.406 175.900 -0.174 0.000 1.136 79 Y CA -1.997 56.050 58.100 -0.090 0.000 1.042 79 Y CB 1.184 39.626 38.460 -0.030 0.000 1.325 79 Y HN -0.265 nan 8.280 nan 0.000 0.457 80 P HA 0.097 nan 4.420 nan 0.000 0.239 80 P C 1.352 178.576 177.300 -0.127 0.000 1.188 80 P CA 1.227 64.185 63.100 -0.237 0.000 0.794 80 P CB 0.335 31.803 31.700 -0.387 0.000 0.937 81 G N 2.624 111.391 108.800 -0.055 0.000 2.631 81 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.219 81 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.219 81 G C -0.729 174.131 174.900 -0.068 0.000 1.214 81 G CA 1.397 46.495 45.100 -0.005 0.000 0.785 81 G HN 0.253 nan 8.290 nan 0.000 0.596 82 P HA -0.078 nan 4.420 nan 0.000 0.216 82 P C 2.193 179.455 177.300 -0.064 0.000 1.153 82 P CA 2.199 65.166 63.100 -0.222 0.000 0.858 82 P CB -0.242 31.095 31.700 -0.605 0.000 0.789 83 A N -0.331 122.445 122.820 -0.073 0.000 1.858 83 A HA -0.177 4.143 4.320 -0.001 0.000 0.216 83 A C 2.152 179.816 177.584 0.133 0.000 1.190 83 A CA 1.557 53.621 52.037 0.045 0.000 0.617 83 A CB -1.541 17.465 19.000 0.009 0.000 0.827 83 A HN 0.022 nan 8.150 nan 0.000 0.443 84 I N 0.025 120.671 120.570 0.125 0.000 2.208 84 I HA -0.237 3.933 4.170 -0.001 0.000 0.245 84 I C 2.645 178.863 176.117 0.167 0.000 1.097 84 I CA 1.303 62.715 61.300 0.187 0.000 1.363 84 I CB -1.567 36.561 38.000 0.214 0.000 1.051 84 I HN 0.398 nan 8.210 nan 0.000 0.413 85 Q N -0.017 119.860 119.800 0.128 0.000 2.045 85 Q HA -0.265 4.075 4.340 -0.001 0.000 0.206 85 Q C 2.262 178.332 176.000 0.117 0.000 0.991 85 Q CA 1.978 57.856 55.803 0.125 0.000 0.851 85 Q CB -0.956 27.835 28.738 0.089 0.000 0.911 85 Q HN 0.608 nan 8.270 nan 0.000 0.418 86 Y N 1.269 121.574 120.300 0.009 0.000 2.097 86 Y HA -0.258 4.292 4.550 -0.000 0.000 0.282 86 Y C 2.241 178.118 175.900 -0.038 0.000 1.152 86 Y CA 1.666 59.756 58.100 -0.016 0.000 1.136 86 Y CB -0.531 37.907 38.460 -0.037 0.000 0.975 86 Y HN -0.132 nan 8.280 nan 0.000 0.498 87 V N 0.334 120.080 119.914 -0.280 0.000 2.233 87 V HA -0.360 3.760 4.120 -0.001 0.000 0.247 87 V C 2.322 178.168 176.094 -0.413 0.000 1.050 87 V CA 2.524 64.540 62.300 -0.473 0.000 1.010 87 V CB -1.121 30.456 31.823 -0.410 0.000 0.637 87 V HN 0.585 nan 8.190 nan 0.000 0.444 88 H N 0.452 119.362 119.070 -0.266 0.000 2.352 88 H HA -0.175 4.380 4.556 -0.001 0.000 0.299 88 H C 2.260 177.542 175.328 -0.076 0.000 1.097 88 H CA 2.101 58.130 56.048 -0.032 0.000 1.311 88 H CB -0.030 29.859 29.762 0.212 0.000 1.377 88 H HN 0.371 nan 8.280 nan 0.000 0.504 89 K N -1.098 119.254 120.400 -0.080 0.000 2.097 89 K HA -0.086 4.233 4.320 -0.001 0.000 0.206 89 K C 2.128 178.581 176.600 -0.245 0.000 1.049 89 K CA 1.654 57.849 56.287 -0.153 0.000 0.933 89 K CB 0.083 32.533 32.500 -0.082 0.000 0.717 89 K HN 0.275 nan 8.250 nan 0.000 0.442 90 T N 0.764 115.105 114.554 -0.355 0.000 2.812 90 T HA -0.072 4.278 4.350 -0.001 0.000 0.264 90 T C 1.999 176.566 174.700 -0.222 0.000 1.042 90 T CA 0.843 62.746 62.100 -0.327 0.000 1.140 90 T CB -0.106 68.454 68.868 -0.513 0.000 0.870 90 T HN -0.075 nan 8.240 nan 0.000 0.445 91 V N 1.796 121.572 119.914 -0.229 0.000 2.282 91 V HA -0.168 3.952 4.120 -0.001 0.000 0.249 91 V C 2.497 178.495 176.094 -0.161 0.000 1.057 91 V CA 1.628 63.837 62.300 -0.152 0.000 1.032 91 V CB -0.664 31.093 31.823 -0.111 0.000 0.645 91 V HN 0.442 nan 8.190 nan 0.000 0.447 92 L N -0.567 120.506 121.223 -0.251 0.000 2.083 92 L HA -0.161 4.178 4.340 -0.001 0.000 0.209 92 L C 2.721 179.491 176.870 -0.167 0.000 1.083 92 L CA 1.387 56.086 54.840 -0.234 0.000 0.752 92 L CB -0.621 41.222 42.059 -0.359 0.000 0.899 92 L HN 0.360 nan 8.230 nan 0.000 0.433 93 E N 0.160 120.263 120.200 -0.161 0.000 2.110 93 E HA -0.178 4.172 4.350 -0.001 0.000 0.193 93 E C 2.280 178.822 176.600 -0.096 0.000 0.988 93 E CA 1.230 57.557 56.400 -0.122 0.000 0.804 93 E CB -0.036 29.597 29.700 -0.111 0.000 0.745 93 E HN 0.553 nan 8.360 nan 0.000 0.458 94 I N 0.386 120.901 120.570 -0.092 0.000 2.233 94 I HA -0.239 3.931 4.170 -0.001 0.000 0.243 94 I C 2.221 178.295 176.117 -0.070 0.000 1.093 94 I CA 0.418 61.672 61.300 -0.077 0.000 1.380 94 I CB -0.111 37.849 38.000 -0.068 0.000 1.067 94 I HN 0.071 nan 8.210 nan 0.000 0.413 95 L N 0.954 122.154 121.223 -0.038 0.000 2.079 95 L HA -0.169 4.171 4.340 -0.001 0.000 0.210 95 L C 2.672 179.552 176.870 0.016 0.000 1.081 95 L CA 1.983 56.849 54.840 0.045 0.000 0.752 95 L CB -1.167 40.954 42.059 0.103 0.000 0.896 95 L HN 0.199 nan 8.230 nan 0.000 0.433 96 A N -0.971 121.832 122.820 -0.029 0.000 2.024 96 A HA -0.224 4.096 4.320 -0.001 0.000 0.220 96 A C 1.952 179.491 177.584 -0.076 0.000 1.164 96 A CA 1.849 53.864 52.037 -0.036 0.000 0.643 96 A CB -0.557 18.408 19.000 -0.059 0.000 0.806 96 A HN 0.427 nan 8.150 nan 0.000 0.451 97 D N -0.810 119.524 120.400 -0.109 0.000 2.264 97 D HA -0.071 4.569 4.640 -0.001 0.000 0.208 97 D C 1.752 177.924 176.300 -0.213 0.000 0.966 97 D CA 0.992 54.912 54.000 -0.134 0.000 0.864 97 D CB -0.035 40.693 40.800 -0.120 0.000 0.933 97 D HN 0.640 nan 8.370 nan 0.000 0.499 98 E N -1.197 118.795 120.200 -0.346 0.000 2.413 98 E HA 0.025 4.375 4.350 -0.001 0.000 0.203 98 E C -0.369 175.736 176.600 -0.824 0.000 0.957 98 E CA 0.083 56.096 56.400 -0.645 0.000 0.950 98 E CB 0.819 29.952 29.700 -0.945 0.000 0.957 98 E HN 0.201 nan 8.360 nan 0.000 0.497 99 Y N -0.204 119.995 120.300 -0.168 0.000 2.391 99 Y HA 0.135 4.684 4.550 -0.001 0.000 0.341 99 Y C 0.924 176.785 175.900 -0.066 0.000 0.965 99 Y CA -0.856 57.136 58.100 -0.180 0.000 1.067 99 Y CB 1.902 40.186 38.460 -0.293 0.000 1.199 99 Y HN -0.146 nan 8.280 nan 0.000 0.450 100 S N 0.963 116.735 115.700 0.120 0.000 2.548 100 S HA 0.337 4.806 4.470 -0.001 0.000 0.215 100 S C 0.141 174.807 174.600 0.110 0.000 0.976 100 S CA 0.205 58.455 58.200 0.084 0.000 0.908 100 S CB -0.039 63.193 63.200 0.054 0.000 0.781 100 S HN 0.534 nan 8.310 nan 0.000 0.519 101 I N 2.452 123.112 120.570 0.149 0.000 2.493 101 I HA 0.361 4.530 4.170 -0.001 0.000 0.279 101 I C -1.479 174.706 176.117 0.113 0.000 1.045 101 I CA -0.692 60.676 61.300 0.113 0.000 1.106 101 I CB 1.637 39.687 38.000 0.084 0.000 1.216 101 I HN 0.076 nan 8.210 nan 0.000 0.459 102 L N 5.041 126.343 121.223 0.131 0.000 2.322 102 L HA 0.845 5.185 4.340 -0.001 0.000 0.279 102 L C 0.214 177.163 176.870 0.131 0.000 1.036 102 L CA -0.367 54.566 54.840 0.154 0.000 0.807 102 L CB 1.596 43.786 42.059 0.219 0.000 1.226 102 L HN 0.666 nan 8.230 nan 0.000 0.433 103 A N 2.030 124.899 122.820 0.082 0.000 2.527 103 A HA 0.899 5.218 4.320 -0.001 0.000 0.293 103 A C -1.407 176.249 177.584 0.119 0.000 1.117 103 A CA -0.356 51.695 52.037 0.023 0.000 0.723 103 A CB 1.905 20.855 19.000 -0.082 0.000 1.313 103 A HN 0.742 nan 8.150 nan 0.000 0.411 104 D N -1.837 118.625 120.400 0.104 0.000 2.825 104 D HA 0.486 5.126 4.640 -0.001 0.000 0.327 104 D C 0.358 176.722 176.300 0.108 0.000 1.277 104 D CA 0.264 54.369 54.000 0.175 0.000 0.950 104 D CB 0.469 41.478 40.800 0.348 0.000 1.438 104 D HN 0.738 nan 8.370 nan 0.000 0.526 105 G N -0.871 107.994 108.800 0.107 0.000 3.434 105 G HA2 0.265 4.224 3.960 -0.001 0.000 0.258 105 G HA3 0.265 4.224 3.960 -0.001 0.000 0.258 105 G C 0.313 175.246 174.900 0.055 0.000 1.128 105 G CA 0.205 45.346 45.100 0.069 0.000 0.792 105 G HN 0.723 nan 8.290 nan 0.000 0.539 106 T N -0.102 114.486 114.554 0.057 0.000 2.946 106 T HA 0.408 4.757 4.350 -0.001 0.000 0.311 106 T C 0.318 175.061 174.700 0.071 0.000 1.063 106 T CA -0.323 61.806 62.100 0.048 0.000 1.139 106 T CB 1.307 70.212 68.868 0.062 0.000 0.994 106 T HN 0.593 nan 8.240 nan 0.000 0.547 107 R N 1.768 122.316 120.500 0.081 0.000 2.855 107 R HA 0.498 4.838 4.340 -0.001 0.000 0.266 107 R C 1.117 177.481 176.300 0.106 0.000 1.034 107 R CA -1.289 54.875 56.100 0.107 0.000 0.944 107 R CB 1.254 31.624 30.300 0.117 0.000 1.219 107 R HN 0.610 nan 8.270 nan 0.000 0.474 108 R N 0.038 120.611 120.500 0.122 0.000 2.096 108 R HA -0.175 4.164 4.340 -0.001 0.000 0.240 108 R C 0.368 176.720 176.300 0.087 0.000 1.139 108 R CA 2.520 58.679 56.100 0.098 0.000 0.952 108 R CB -0.182 30.176 30.300 0.096 0.000 0.854 108 R HN 0.648 nan 8.270 nan 0.000 0.436 109 D N 0.053 120.513 120.400 0.100 0.000 2.348 109 D HA 0.004 4.644 4.640 -0.001 0.000 0.211 109 D C -0.466 175.875 176.300 0.068 0.000 0.998 109 D CA 0.587 54.637 54.000 0.084 0.000 0.873 109 D CB 0.076 40.939 40.800 0.105 0.000 0.925 109 D HN 0.172 nan 8.370 nan 0.000 0.524 110 D N 0.316 120.762 120.400 0.076 0.000 2.317 110 D HA 0.172 4.811 4.640 -0.001 0.000 0.234 110 D C 1.179 177.516 176.300 0.062 0.000 1.112 110 D CA -0.242 53.798 54.000 0.067 0.000 0.840 110 D CB 1.183 42.027 40.800 0.074 0.000 1.078 110 D HN -0.108 nan 8.370 nan 0.000 0.486 111 R N 0.667 121.200 120.500 0.055 0.000 2.241 111 R HA 0.045 4.385 4.340 -0.001 0.000 0.224 111 R C 0.197 176.534 176.300 0.062 0.000 1.101 111 R CA 0.658 56.792 56.100 0.056 0.000 0.995 111 R CB 0.313 30.642 30.300 0.048 0.000 0.870 111 R HN 0.186 nan 8.270 nan 0.000 0.463 112 V N 1.482 121.433 119.914 0.062 0.000 2.851 112 V HA 0.252 4.371 4.120 -0.001 0.000 0.307 112 V C -2.363 173.764 176.094 0.054 0.000 1.129 112 V CA -1.900 60.438 62.300 0.065 0.000 0.932 112 V CB 2.562 34.432 31.823 0.078 0.000 1.024 112 V HN 0.014 nan 8.190 nan 0.000 0.426 113 P HA 0.502 nan 4.420 nan 0.000 0.277 113 P C -1.332 175.963 177.300 -0.007 0.000 1.240 113 P CA -0.556 62.542 63.100 -0.003 0.000 0.798 113 P CB 1.386 33.016 31.700 -0.117 0.000 0.979 114 K N 2.108 122.551 120.400 0.071 0.000 2.575 114 K HA 0.341 4.660 4.320 -0.001 0.000 0.255 114 K C -1.293 175.397 176.600 0.150 0.000 0.953 114 K CA -0.545 55.812 56.287 0.117 0.000 0.840 114 K CB 0.942 33.501 32.500 0.099 0.000 1.303 114 K HN 0.294 nan 8.250 nan 0.000 0.438 115 L N 3.694 125.039 121.223 0.204 0.000 2.380 115 L HA 0.284 4.624 4.340 -0.001 0.000 0.273 115 L C 0.682 177.649 176.870 0.162 0.000 1.138 115 L CA -0.526 54.416 54.840 0.170 0.000 0.832 115 L CB 1.331 43.492 42.059 0.169 0.000 1.124 115 L HN 0.851 nan 8.230 nan 0.000 0.454 116 S N 1.629 117.405 115.700 0.126 0.000 2.584 116 S HA -0.047 4.423 4.470 -0.001 0.000 0.270 116 S C 0.949 175.651 174.600 0.170 0.000 1.346 116 S CA -0.261 58.024 58.200 0.140 0.000 1.018 116 S CB 0.441 63.707 63.200 0.109 0.000 0.899 116 S HN 0.609 nan 8.310 nan 0.000 0.542 117 Y N 2.190 122.534 120.300 0.074 0.000 2.128 117 Y HA -0.223 4.326 4.550 -0.001 0.000 0.284 117 Y C 2.793 178.731 175.900 0.063 0.000 1.154 117 Y CA 2.433 60.577 58.100 0.073 0.000 1.149 117 Y CB -0.640 37.854 38.460 0.057 0.000 0.976 117 Y HN 0.909 nan 8.280 nan 0.000 0.505 118 S N -0.542 115.186 115.700 0.047 0.000 2.383 118 S HA -0.225 4.245 4.470 -0.001 0.000 0.227 118 S C 1.711 176.271 174.600 -0.068 0.000 1.026 118 S CA 1.417 59.588 58.200 -0.048 0.000 0.981 118 S CB -0.578 62.644 63.200 0.037 0.000 0.818 118 S HN 0.662 nan 8.310 nan 0.000 0.472 119 E N 0.983 121.172 120.200 -0.018 0.000 2.085 119 E HA -0.058 4.292 4.350 -0.001 0.000 0.194 119 E C 1.974 178.537 176.600 -0.063 0.000 0.994 119 E CA 1.552 57.936 56.400 -0.027 0.000 0.801 119 E CB -0.349 29.355 29.700 0.008 0.000 0.743 119 E HN 0.618 nan 8.360 nan 0.000 0.453 120 I N 0.898 121.435 120.570 -0.055 0.000 2.252 120 I HA -0.278 3.891 4.170 -0.001 0.000 0.245 120 I C 2.450 178.500 176.117 -0.112 0.000 1.102 120 I CA 0.807 62.084 61.300 -0.039 0.000 1.385 120 I CB -0.173 37.866 38.000 0.066 0.000 1.064 120 I HN 0.113 nan 8.210 nan 0.000 0.414 121 Q N 0.046 119.702 119.800 -0.240 0.000 2.050 121 Q HA -0.208 4.132 4.340 -0.001 0.000 0.202 121 Q C 2.409 178.342 176.000 -0.112 0.000 0.980 121 Q CA 1.936 57.612 55.803 -0.211 0.000 0.840 121 Q CB -0.709 27.854 28.738 -0.291 0.000 0.898 121 Q HN 0.411 nan 8.270 nan 0.000 0.424 122 S N 0.533 116.174 115.700 -0.098 0.000 2.359 122 S HA -0.106 4.364 4.470 -0.001 0.000 0.224 122 S C 1.863 176.425 174.600 -0.063 0.000 1.035 122 S CA 0.770 58.930 58.200 -0.065 0.000 1.018 122 S CB -0.230 62.938 63.200 -0.054 0.000 0.876 122 S HN 0.370 nan 8.310 nan 0.000 0.448 123 L N 1.109 122.285 121.223 -0.078 0.000 1.994 123 L HA -0.029 4.310 4.340 -0.001 0.000 0.208 123 L C 1.246 178.081 176.870 -0.059 0.000 1.071 123 L CA 1.538 56.325 54.840 -0.088 0.000 0.745 123 L CB -0.791 41.180 42.059 -0.148 0.000 0.892 123 L HN 0.454 nan 8.230 nan 0.000 0.431 127 K N 1.109 121.489 120.400 -0.033 0.000 2.358 127 K HA 0.199 4.518 4.320 -0.001 0.000 0.197 127 K C -0.058 176.530 176.600 -0.021 0.000 1.025 127 K CA 0.068 56.335 56.287 -0.033 0.000 1.104 127 K CB 0.155 32.629 32.500 -0.044 0.000 0.855 127 K HN 0.111 nan 8.250 nan 0.000 0.531 128 N N 1.284 119.977 118.700 -0.012 0.000 2.699 128 N HA -0.210 4.529 4.740 -0.001 0.000 0.256 128 N C -0.770 174.747 175.510 0.012 0.000 0.993 128 N CA 0.949 53.999 53.050 -0.000 0.000 0.759 128 N CB -1.222 37.263 38.487 -0.003 0.000 0.906 128 N HN 0.499 nan 8.380 nan 0.000 0.541 129 I N -3.391 117.192 120.570 0.021 0.000 3.067 129 I HA 0.529 4.698 4.170 -0.001 0.000 0.312 129 I C -0.170 175.989 176.117 0.069 0.000 1.073 129 I CA -1.112 60.215 61.300 0.045 0.000 1.016 129 I CB 1.784 39.814 38.000 0.049 0.000 1.227 129 I HN -0.020 nan 8.210 nan 0.000 0.456 130 Q N 1.803 121.657 119.800 0.090 0.000 2.241 130 Q HA 0.351 4.691 4.340 -0.001 0.000 0.254 130 Q C -1.808 174.294 176.000 0.170 0.000 0.917 130 Q CA -0.609 55.260 55.803 0.109 0.000 0.919 130 Q CB 2.192 30.982 28.738 0.087 0.000 1.237 130 Q HN 0.601 nan 8.270 nan 0.000 0.434 131 Y N 3.720 124.032 120.300 0.021 0.000 2.328 131 Y HA 0.488 5.038 4.550 -0.001 0.000 0.333 131 Y C -1.352 174.565 175.900 0.029 0.000 0.958 131 Y CA -1.136 56.979 58.100 0.025 0.000 1.167 131 Y CB 0.650 39.128 38.460 0.030 0.000 1.151 131 Y HN 0.492 nan 8.280 nan 0.000 0.470 132 I N 5.877 126.243 120.570 -0.340 0.000 2.418 132 I HA 0.323 4.492 4.170 -0.001 0.000 0.287 132 I C -0.516 175.361 176.117 -0.401 0.000 1.008 132 I CA -0.795 60.313 61.300 -0.320 0.000 1.104 132 I CB 2.115 39.991 38.000 -0.207 0.000 1.264 132 I HN 0.665 nan 8.210 nan 0.000 0.438 133 T N 2.106 116.471 114.554 -0.315 0.000 3.250 133 T HA 0.343 4.692 4.350 -0.001 0.000 0.391 133 T C -1.978 172.704 174.700 -0.029 0.000 1.502 133 T CA -1.703 60.286 62.100 -0.185 0.000 1.320 133 T CB 0.761 69.517 68.868 -0.186 0.000 1.102 133 T HN 0.284 nan 8.240 nan 0.000 0.610 134 P HA -0.012 nan 4.420 nan 0.000 0.217 134 P C 0.510 177.905 177.300 0.159 0.000 1.148 134 P CA 0.761 63.900 63.100 0.065 0.000 0.828 134 P CB 0.157 31.861 31.700 0.006 0.000 0.783 138 F N 1.741 121.711 119.950 0.034 0.000 2.477 138 F HA 0.671 5.197 4.527 -0.000 0.000 0.335 138 F C 0.896 176.721 175.800 0.043 0.000 1.130 138 F CA -0.947 57.073 58.000 0.033 0.000 0.948 138 F CB 1.929 40.948 39.000 0.032 0.000 1.154 138 F HN 0.102 nan 8.300 nan 0.000 0.439 139 G N 1.490 110.395 108.800 0.176 0.000 2.572 139 G HA2 0.049 4.009 3.960 -0.001 0.000 0.261 139 G HA3 0.049 4.009 3.960 -0.001 0.000 0.261 139 G C 0.535 175.539 174.900 0.174 0.000 1.197 139 G CA -0.237 44.958 45.100 0.158 0.000 0.870 139 G HN 0.808 nan 8.290 nan 0.000 0.548 140 Y N 0.908 121.250 120.300 0.071 0.000 2.030 140 Y HA -0.352 4.198 4.550 -0.000 0.000 0.272 140 Y C 2.822 178.754 175.900 0.055 0.000 1.185 140 Y CA 2.733 60.867 58.100 0.056 0.000 1.120 140 Y CB -0.081 38.401 38.460 0.037 0.000 0.955 140 Y HN 0.560 nan 8.280 nan 0.000 0.495 141 K N -0.818 119.624 120.400 0.069 0.000 2.074 141 K HA -0.178 4.142 4.320 -0.001 0.000 0.209 141 K C 1.971 178.542 176.600 -0.049 0.000 1.048 141 K CA 2.232 58.505 56.287 -0.023 0.000 0.926 141 K CB -0.431 32.113 32.500 0.072 0.000 0.713 141 K HN 0.361 nan 8.250 nan 0.000 0.444 142 T N 0.956 115.521 114.554 0.019 0.000 2.896 142 T HA -0.027 4.323 4.350 -0.001 0.000 0.263 142 T C 1.517 176.244 174.700 0.045 0.000 1.050 142 T CA 0.622 62.766 62.100 0.073 0.000 1.140 142 T CB -0.034 68.938 68.868 0.174 0.000 0.877 142 T HN -0.042 nan 8.240 nan 0.000 0.457 143 L N 1.284 122.500 121.223 -0.012 0.000 2.046 143 L HA 0.085 4.425 4.340 -0.001 0.000 0.208 143 L C 2.528 179.302 176.870 -0.159 0.000 1.077 143 L CA 1.448 56.239 54.840 -0.082 0.000 0.747 143 L CB -1.032 40.994 42.059 -0.055 0.000 0.896 143 L HN 0.160 nan 8.230 nan 0.000 0.432 144 R N -1.112 119.233 120.500 -0.257 0.000 2.091 144 R HA -0.236 4.103 4.340 -0.001 0.000 0.238 144 R C 2.380 178.584 176.300 -0.160 0.000 1.136 144 R CA 1.865 57.809 56.100 -0.261 0.000 0.959 144 R CB -0.273 29.801 30.300 -0.376 0.000 0.856 144 R HN 0.488 nan 8.270 nan 0.000 0.437 145 H N 0.267 119.223 119.070 -0.190 0.000 2.299 145 H HA -0.048 4.507 4.556 -0.000 0.000 0.302 145 H C 2.082 177.244 175.328 -0.277 0.000 1.078 145 H CA 1.951 57.891 56.048 -0.181 0.000 1.323 145 H CB -0.319 29.361 29.762 -0.136 0.000 1.381 145 H HN 0.123 nan 8.280 nan 0.000 0.498 146 L N -0.025 120.977 121.223 -0.368 0.000 2.042 146 L HA -0.173 4.167 4.340 -0.001 0.000 0.210 146 L C 2.861 179.243 176.870 -0.813 0.000 1.076 146 L CA 1.076 55.496 54.840 -0.700 0.000 0.749 146 L CB -0.692 41.069 42.059 -0.497 0.000 0.893 146 L HN 0.502 nan 8.230 nan 0.000 0.432 147 A N -0.149 122.418 122.820 -0.422 0.000 1.930 147 A HA -0.199 4.120 4.320 -0.001 0.000 0.217 147 A C 2.490 179.939 177.584 -0.224 0.000 1.175 147 A CA 1.871 53.779 52.037 -0.214 0.000 0.627 147 A CB -0.582 18.455 19.000 0.063 0.000 0.815 147 A HN 0.520 nan 8.150 nan 0.000 0.443 148 S N -0.928 114.608 115.700 -0.274 0.000 2.489 148 S HA -0.030 4.439 4.470 -0.001 0.000 0.228 148 S C 1.492 175.921 174.600 -0.284 0.000 0.995 148 S CA 0.950 59.027 58.200 -0.206 0.000 0.934 148 S CB -0.127 62.963 63.200 -0.184 0.000 0.771 148 S HN 0.530 nan 8.310 nan 0.000 0.522 149 E N 0.565 120.459 120.200 -0.511 0.000 2.122 149 E HA 0.096 4.446 4.350 -0.001 0.000 0.190 149 E C 1.174 177.664 176.600 -0.184 0.000 0.977 149 E CA 0.767 56.902 56.400 -0.441 0.000 0.820 149 E CB -0.198 29.071 29.700 -0.717 0.000 0.770 149 E HN 0.610 nan 8.360 nan 0.000 0.462 150 F N -0.471 119.187 119.950 -0.487 0.000 2.619 150 F HA 0.172 4.698 4.527 -0.000 0.000 0.293 150 F C 0.684 176.177 175.800 -0.512 0.000 1.119 150 F CA -0.033 57.593 58.000 -0.623 0.000 1.445 150 F CB -0.075 38.322 39.000 -1.004 0.000 1.119 150 F HN -0.194 nan 8.300 nan 0.000 0.573 151 F N -0.153 119.857 119.950 0.100 0.000 2.532 151 F HA 0.475 5.002 4.527 -0.001 0.000 0.321 151 F C 0.102 175.904 175.800 0.004 0.000 1.089 151 F CA -2.267 55.758 58.000 0.042 0.000 0.926 151 F CB 0.750 39.769 39.000 0.031 0.000 1.168 151 F HN -0.382 nan 8.300 nan 0.000 0.459 152 I N 4.254 124.950 120.570 0.210 0.000 2.421 152 I HA 0.170 4.340 4.170 -0.001 0.000 0.291 152 I C -0.617 175.559 176.117 0.098 0.000 1.089 152 I CA 0.098 61.462 61.300 0.106 0.000 1.354 152 I CB 0.086 38.123 38.000 0.063 0.000 1.413 152 I HN 0.310 nan 8.210 nan 0.000 0.513 153 L N 6.859 128.129 121.223 0.078 0.000 2.307 153 L HA 0.571 4.910 4.340 -0.001 0.000 0.284 153 L C -0.295 176.590 176.870 0.025 0.000 1.023 153 L CA -0.442 54.431 54.840 0.054 0.000 0.810 153 L CB 1.655 43.754 42.059 0.066 0.000 1.231 153 L HN 0.506 nan 8.230 nan 0.000 0.423 154 E N 1.431 121.638 120.200 0.011 0.000 2.367 154 E HA 0.328 4.677 4.350 -0.001 0.000 0.273 154 E C -1.465 175.136 176.600 0.002 0.000 0.903 154 E CA -0.686 55.717 56.400 0.005 0.000 0.764 154 E CB 2.261 31.962 29.700 0.002 0.000 1.252 154 E HN 0.457 nan 8.360 nan 0.000 0.446 155 E N 3.051 123.253 120.200 0.003 0.000 2.134 155 E HA 0.406 4.755 4.350 -0.001 0.000 0.278 155 E C -0.772 175.828 176.600 0.001 0.000 0.959 155 E CA -0.411 55.991 56.400 0.003 0.000 0.783 155 E CB 0.547 30.250 29.700 0.005 0.000 1.095 155 E HN 0.310 nan 8.360 nan 0.000 0.399 156 I N 3.606 124.175 120.570 -0.001 0.000 2.689 156 I HA 0.383 4.553 4.170 -0.001 0.000 0.299 156 I C -0.213 175.903 176.117 -0.001 0.000 1.059 156 I CA -1.008 60.289 61.300 -0.004 0.000 1.055 156 I CB 1.787 39.782 38.000 -0.010 0.000 1.243 156 I HN 0.468 nan 8.210 nan 0.000 0.425 162 L N 1.586 122.789 121.223 -0.032 0.000 2.455 162 L HA 0.387 4.727 4.340 -0.001 0.000 0.272 162 L C -0.602 176.177 176.870 -0.151 0.000 1.174 162 L CA 1.172 55.966 54.840 -0.077 0.000 0.869 162 L CB 1.261 43.313 42.059 -0.012 0.000 1.130 162 L HN 0.771 nan 8.230 nan 0.000 0.474 163 S N 2.290 117.816 115.700 -0.289 0.000 2.632 163 S HA 0.670 5.139 4.470 -0.001 0.000 0.289 163 S C -0.561 173.713 174.600 -0.544 0.000 1.115 163 S CA -0.634 57.338 58.200 -0.380 0.000 0.889 163 S CB 1.548 64.630 63.200 -0.197 0.000 1.116 163 S HN 0.817 nan 8.310 nan 0.000 0.486 164 S N 1.910 117.334 115.700 -0.461 0.000 2.593 164 S HA 0.188 4.657 4.470 -0.001 0.000 0.269 164 S C -0.672 173.779 174.600 -0.249 0.000 1.334 164 S CA -0.519 57.499 58.200 -0.305 0.000 1.015 164 S CB 0.102 63.255 63.200 -0.078 0.000 0.912 164 S HN 0.670 nan 8.310 nan 0.000 0.541 165 D N 1.137 121.345 120.400 -0.319 0.000 2.658 165 D HA -0.015 4.625 4.640 -0.001 0.000 0.230 165 D C 0.314 176.342 176.300 -0.452 0.000 1.118 165 D CA 1.070 54.701 54.000 -0.616 0.000 0.848 165 D CB -0.192 39.961 40.800 -1.079 0.000 1.160 165 D HN 0.630 nan 8.370 nan 0.000 0.497 166 Y N -0.645 119.729 120.300 0.123 0.000 4.174 166 Y HA -0.334 4.216 4.550 -0.001 0.000 0.342 166 Y C 1.787 177.713 175.900 0.043 0.000 1.178 166 Y CA 1.096 59.297 58.100 0.167 0.000 1.879 166 Y CB -1.698 36.877 38.460 0.191 0.000 0.896 166 Y HN 0.586 nan 8.280 nan 0.000 0.429 167 E N 1.209 121.445 120.200 0.060 0.000 2.051 167 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 167 E C 2.357 178.840 176.600 -0.195 0.000 0.991 167 E CA 1.334 57.636 56.400 -0.164 0.000 0.799 167 E CB -0.178 29.355 29.700 -0.278 0.000 0.748 167 E HN 0.524 nan 8.360 nan 0.000 0.449 168 A N 1.362 124.120 122.820 -0.103 0.000 1.892 168 A HA -0.283 4.037 4.320 -0.001 0.000 0.218 168 A C 1.986 179.578 177.584 0.014 0.000 1.188 168 A CA 2.033 54.035 52.037 -0.058 0.000 0.631 168 A CB -0.666 18.310 19.000 -0.039 0.000 0.822 168 A HN 0.406 nan 8.150 nan 0.000 0.447 169 E N -0.503 119.736 120.200 0.064 0.000 2.072 169 E HA -0.117 4.232 4.350 -0.001 0.000 0.191 169 E C 1.996 178.652 176.600 0.093 0.000 0.985 169 E CA 1.170 57.635 56.400 0.109 0.000 0.801 169 E CB -0.315 29.497 29.700 0.186 0.000 0.750 169 E HN 0.725 nan 8.360 nan 0.000 0.452 170 I N 1.040 121.634 120.570 0.040 0.000 2.226 170 I HA -0.276 3.894 4.170 -0.001 0.000 0.245 170 I C 2.486 178.633 176.117 0.051 0.000 1.100 170 I CA 1.195 62.515 61.300 0.033 0.000 1.374 170 I CB -0.305 37.730 38.000 0.059 0.000 1.057 170 I HN 0.013 nan 8.210 nan 0.000 0.413 171 R N -0.391 120.092 120.500 -0.028 0.000 2.120 171 R HA -0.215 4.124 4.340 -0.001 0.000 0.234 171 R C 2.300 178.638 176.300 0.063 0.000 1.123 171 R CA 1.483 57.587 56.100 0.007 0.000 0.975 171 R CB -0.596 29.641 30.300 -0.104 0.000 0.866 171 R HN 0.433 nan 8.270 nan 0.000 0.446 172 H N 0.578 119.648 119.070 0.001 0.000 2.389 172 H HA 0.007 4.563 4.556 -0.000 0.000 0.299 172 H C 1.838 177.182 175.328 0.028 0.000 1.081 172 H CA 1.565 57.622 56.048 0.016 0.000 1.345 172 H CB 0.088 29.859 29.762 0.016 0.000 1.393 172 H HN 0.080 nan 8.280 nan 0.000 0.520 173 I N -0.275 120.355 120.570 0.100 0.000 2.233 173 I HA -0.236 3.934 4.170 -0.001 0.000 0.243 173 I C 2.112 178.237 176.117 0.014 0.000 1.093 173 I CA 0.734 62.066 61.300 0.054 0.000 1.380 173 I CB -0.198 37.839 38.000 0.062 0.000 1.067 173 I HN 0.270 nan 8.210 nan 0.000 0.413 174 L N 0.629 121.879 121.223 0.045 0.000 2.021 174 L HA -0.315 4.025 4.340 -0.001 0.000 0.215 174 L C 2.630 179.519 176.870 0.032 0.000 1.074 174 L CA 1.735 56.616 54.840 0.068 0.000 0.760 174 L CB -0.614 41.537 42.059 0.154 0.000 0.889 174 L HN 0.216 nan 8.230 nan 0.000 0.433 175 K N 0.009 120.402 120.400 -0.013 0.000 2.009 175 K HA -0.221 4.098 4.320 -0.001 0.000 0.210 175 K C 1.992 178.542 176.600 -0.083 0.000 1.049 175 K CA 1.730 57.981 56.287 -0.059 0.000 0.929 175 K CB -0.045 32.373 32.500 -0.136 0.000 0.714 175 K HN 0.325 nan 8.250 nan 0.000 0.440 176 E N -0.013 120.109 120.200 -0.130 0.000 2.097 176 E HA -0.224 4.126 4.350 -0.001 0.000 0.196 176 E C 1.829 178.409 176.600 -0.034 0.000 1.000 176 E CA 1.208 57.554 56.400 -0.089 0.000 0.804 176 E CB -0.055 29.604 29.700 -0.068 0.000 0.740 176 E HN 0.260 nan 8.360 nan 0.000 0.454 177 R N -0.501 119.990 120.500 -0.015 0.000 2.339 177 R HA 0.006 4.345 4.340 -0.001 0.000 0.199 177 R C 1.290 177.594 176.300 0.008 0.000 1.018 177 R CA 0.513 56.614 56.100 0.002 0.000 1.036 177 R CB 0.142 30.449 30.300 0.011 0.000 0.899 177 R HN 0.299 nan 8.270 nan 0.000 0.473 178 G N 0.925 109.727 108.800 0.003 0.000 2.159 178 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.256 178 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.256 178 G C 0.005 174.923 174.900 0.029 0.000 0.977 178 G CA -0.032 45.073 45.100 0.009 0.000 0.652 178 G HN 0.260 nan 8.290 nan 0.000 0.531 179 E N 0.427 120.657 120.200 0.051 0.000 2.376 179 E HA 0.516 4.865 4.350 -0.001 0.000 0.254 179 E C 0.502 177.155 176.600 0.089 0.000 1.213 179 E CA 0.479 56.937 56.400 0.097 0.000 0.945 179 E CB 1.055 30.850 29.700 0.158 0.000 1.057 179 E HN 0.661 nan 8.360 nan 0.000 0.479 180 S N -0.029 115.729 115.700 0.098 0.000 2.542 180 S HA 0.310 4.780 4.470 -0.001 0.000 0.245 180 S C -2.291 172.342 174.600 0.055 0.000 1.325 180 S CA -1.402 56.826 58.200 0.047 0.000 1.176 180 S CB 1.412 64.604 63.200 -0.013 0.000 1.045 180 S HN 0.092 nan 8.310 nan 0.000 0.481 181 P HA -0.221 nan 4.420 nan 0.000 0.217 181 P C 1.461 178.926 177.300 0.276 0.000 1.148 181 P CA 1.149 64.475 63.100 0.377 0.000 0.834 181 P CB 0.158 32.040 31.700 0.303 0.000 0.783 182 E N 0.417 120.682 120.200 0.109 0.000 2.169 182 E HA -0.280 4.070 4.350 -0.001 0.000 0.202 182 E C 1.597 178.162 176.600 -0.057 0.000 1.016 182 E CA 1.449 57.877 56.400 0.048 0.000 0.817 182 E CB -0.208 29.495 29.700 0.005 0.000 0.736 182 E HN 0.237 nan 8.360 nan 0.000 0.462 183 K N -1.094 119.142 120.400 -0.274 0.000 2.288 183 K HA -0.123 4.197 4.320 -0.001 0.000 0.201 183 K C 1.129 177.388 176.600 -0.568 0.000 1.048 183 K CA 1.160 57.132 56.287 -0.525 0.000 0.956 183 K CB 0.131 32.108 32.500 -0.872 0.000 0.746 183 K HN 0.368 nan 8.250 nan 0.000 0.461 184 Y N -2.106 118.185 120.300 -0.014 0.000 2.430 184 Y HA 0.240 4.790 4.550 -0.001 0.000 0.254 184 Y C 0.381 176.070 175.900 -0.352 0.000 1.088 184 Y CA -0.840 57.138 58.100 -0.202 0.000 1.267 184 Y CB 0.593 38.843 38.460 -0.350 0.000 1.204 184 Y HN -0.189 nan 8.280 nan 0.000 0.515 185 F N 1.273 121.322 119.950 0.165 0.000 2.556 185 F HA 0.616 5.142 4.527 -0.000 0.000 0.327 185 F C -2.350 173.497 175.800 0.079 0.000 1.059 185 F CA -2.566 55.512 58.000 0.129 0.000 0.953 185 F CB 1.186 40.264 39.000 0.130 0.000 1.227 185 F HN -0.279 nan 8.300 nan 0.000 0.478 186 P HA 0.384 nan 4.420 nan 0.000 0.289 186 P C -1.479 175.924 177.300 0.172 0.000 1.300 186 P CA -0.734 62.470 63.100 0.173 0.000 0.828 186 P CB 0.851 32.628 31.700 0.128 0.000 1.235 187 E N -0.624 119.644 120.200 0.113 0.000 2.313 187 E HA 0.188 4.537 4.350 -0.001 0.000 0.272 187 E C 0.021 176.695 176.600 0.123 0.000 1.038 187 E CA -0.137 56.325 56.400 0.104 0.000 0.863 187 E CB 0.007 29.747 29.700 0.068 0.000 1.060 187 E HN 0.340 nan 8.360 nan 0.000 0.402 188 H N 1.927 121.013 119.070 0.026 0.000 2.690 188 H HA 0.050 4.606 4.556 -0.001 0.000 0.365 188 H C 0.819 176.157 175.328 0.017 0.000 1.142 188 H CA 0.341 56.401 56.048 0.020 0.000 1.417 188 H CB 0.966 30.727 29.762 -0.002 0.000 1.446 188 H HN 0.431 nan 8.280 nan 0.000 0.599 189 K N 1.393 121.644 120.400 -0.248 0.000 2.515 189 K HA -0.164 4.156 4.320 -0.001 0.000 0.196 189 K C 0.460 177.043 176.600 -0.028 0.000 1.038 189 K CA 0.767 56.983 56.287 -0.118 0.000 0.967 189 K CB 0.245 32.659 32.500 -0.144 0.000 0.780 189 K HN 0.576 nan 8.250 nan 0.000 0.483 190 Q N -0.733 119.084 119.800 0.029 0.000 2.385 190 Q HA -0.126 4.213 4.340 -0.001 0.000 0.215 190 Q C -0.956 175.058 176.000 0.023 0.000 0.671 190 Q CA 1.258 57.086 55.803 0.042 0.000 1.335 190 Q CB -1.994 26.760 28.738 0.026 0.000 1.425 190 Q HN 0.171 nan 8.270 nan 0.000 0.781 191 T N 0.824 115.388 114.554 0.016 0.000 2.723 191 T HA 0.403 4.753 4.350 -0.001 0.000 0.297 191 T C -0.061 174.640 174.700 0.002 0.000 0.925 191 T CA -0.341 61.764 62.100 0.009 0.000 1.030 191 T CB 0.495 69.368 68.868 0.008 0.000 0.905 191 T HN 0.244 nan 8.240 nan 0.000 0.502 192 R N 3.415 123.909 120.500 -0.011 0.000 2.368 192 R HA 0.458 4.798 4.340 -0.001 0.000 0.302 192 R C -0.698 175.564 176.300 -0.063 0.000 1.002 192 R CA -0.613 55.464 56.100 -0.038 0.000 0.929 192 R CB 0.744 31.022 30.300 -0.036 0.000 1.073 192 R HN 0.365 nan 8.270 nan 0.000 0.464 193 V N 5.682 125.515 119.914 -0.135 0.000 2.425 193 V HA -0.020 4.100 4.120 -0.001 0.000 0.276 193 V C 0.814 176.832 176.094 -0.126 0.000 1.017 193 V CA 0.298 62.471 62.300 -0.211 0.000 1.062 193 V CB 1.210 32.727 31.823 -0.510 0.000 0.997 193 V HN 0.745 nan 8.190 nan 0.000 0.476 194 V N 4.374 124.252 119.914 -0.060 0.000 3.661 194 V HA 0.558 4.678 4.120 -0.001 0.000 0.271 194 V C 0.887 176.969 176.094 -0.021 0.000 1.315 194 V CA 1.213 63.492 62.300 -0.035 0.000 1.072 194 V CB 0.434 32.249 31.823 -0.014 0.000 0.830 194 V HN 1.004 nan 8.190 nan 0.000 0.443 195 G N -0.691 108.110 108.800 0.001 0.000 2.356 195 G HA2 0.420 4.379 3.960 -0.001 0.000 0.294 195 G HA3 0.420 4.379 3.960 -0.001 0.000 0.294 195 G C -2.222 172.748 174.900 0.115 0.000 1.423 195 G CA -0.669 44.445 45.100 0.023 0.000 0.806 195 G HN -0.159 nan 8.290 nan 0.000 0.527 196 L N 1.270 122.550 121.223 0.095 0.000 2.281 196 L HA 0.459 4.798 4.340 -0.001 0.000 0.285 196 L C 1.678 178.600 176.870 0.087 0.000 1.074 196 L CA -0.211 54.715 54.840 0.142 0.000 0.817 196 L CB 1.049 43.140 42.059 0.053 0.000 1.168 196 L HN 0.805 nan 8.230 nan 0.000 0.434 197 K N 2.218 122.676 120.400 0.097 0.000 1.965 197 K HA -0.104 4.215 4.320 -0.001 0.000 0.214 197 K C 0.676 177.291 176.600 0.025 0.000 1.046 197 K CA 1.515 57.833 56.287 0.051 0.000 0.944 197 K CB 0.154 32.681 32.500 0.043 0.000 0.726 197 K HN 0.442 nan 8.250 nan 0.000 0.441 198 K N 0.707 121.115 120.400 0.013 0.000 2.245 198 K HA 0.101 4.421 4.320 -0.001 0.000 0.234 198 K C -0.756 175.823 176.600 -0.035 0.000 1.021 198 K CA -0.589 55.691 56.287 -0.011 0.000 0.898 198 K CB 1.494 33.986 32.500 -0.014 0.000 1.163 198 K HN -0.121 nan 8.250 nan 0.000 0.459 199 E N 2.019 122.193 120.200 -0.044 0.000 2.259 199 E HA 0.138 4.488 4.350 -0.001 0.000 0.281 199 E C 0.120 176.670 176.600 -0.083 0.000 1.027 199 E CA -0.289 56.077 56.400 -0.057 0.000 0.838 199 E CB 0.646 30.321 29.700 -0.042 0.000 1.066 199 E HN 0.433 nan 8.360 nan 0.000 0.401 200 I N 0.000 120.514 120.570 -0.094 0.000 2.984 200 I HA 0.000 4.170 4.170 -0.001 0.000 0.288 200 I CA 0.000 61.239 61.300 -0.103 0.000 1.566 200 I CB 0.000 38.002 38.000 0.003 0.000 1.214 200 I HN 0.000 nan 8.210 nan 0.000 0.494