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 2hal_1_A DATA FIRST_RESID 1 DATA SEQUENCE STLEIAGLVR KNLVQFGVGE KNGSVRWVMN ALGVKDDWLL VPSHAYKFEK DATA SEQUENCE DYEMMEFYFN RGGTYYSISA GNVVIQSLDV GFQDVVLMKV PTIPKFRDIT DATA SEQUENCE QHFIKKGDVP RALNRLATLV TTVNGTPMLI SEGPLKMEEK ATYVHKKNDG DATA SEQUENCE TTVDLTVDQA WRGKGEGLPG MCGGALVSSN QSIQNAILGI HVAGGNSILV DATA SEQUENCE AKLVTQEMFQ NI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.565 174.600 -0.059 0.000 1.055 1 S CA 0.000 58.175 58.200 -0.041 0.000 1.107 1 S CB 0.000 63.178 63.200 -0.037 0.000 0.593 2 T N 1.272 115.789 114.554 -0.061 0.000 2.720 2 T HA -0.100 4.236 4.350 -0.024 0.000 0.268 2 T C 1.696 176.348 174.700 -0.079 0.000 1.037 2 T CA 1.960 64.014 62.100 -0.077 0.000 1.144 2 T CB -0.524 68.299 68.868 -0.073 0.000 0.864 2 T HN 0.531 nan 8.240 nan 0.000 0.444 3 L N 1.237 122.421 121.223 -0.064 0.000 2.093 3 L HA 0.001 4.326 4.340 -0.024 0.000 0.208 3 L C 2.298 179.128 176.870 -0.067 0.000 1.085 3 L CA 1.707 56.511 54.840 -0.060 0.000 0.755 3 L CB -0.625 41.406 42.059 -0.047 0.000 0.904 3 L HN 0.108 nan 8.230 nan 0.000 0.435 4 E N -0.487 119.671 120.200 -0.070 0.000 2.107 4 E HA -0.114 4.222 4.350 -0.024 0.000 0.191 4 E C 2.305 178.830 176.600 -0.125 0.000 0.982 4 E CA 0.829 57.181 56.400 -0.081 0.000 0.809 4 E CB -0.110 29.550 29.700 -0.066 0.000 0.756 4 E HN 0.410 nan 8.360 nan 0.000 0.459 5 I N 1.316 121.797 120.570 -0.147 0.000 2.226 5 I HA -0.210 3.945 4.170 -0.024 0.000 0.245 5 I C 2.416 178.435 176.117 -0.164 0.000 1.100 5 I CA 1.003 62.179 61.300 -0.206 0.000 1.374 5 I CB -1.276 36.609 38.000 -0.190 0.000 1.057 5 I HN -0.054 nan 8.210 nan 0.000 0.413 6 A N 1.002 123.749 122.820 -0.122 0.000 1.940 6 A HA -0.143 4.162 4.320 -0.024 0.000 0.219 6 A C 2.495 180.031 177.584 -0.080 0.000 1.176 6 A CA 1.951 53.929 52.037 -0.097 0.000 0.631 6 A CB -1.304 17.647 19.000 -0.080 0.000 0.814 6 A HN 0.443 nan 8.150 nan 0.000 0.446 7 G N -0.373 108.381 108.800 -0.076 0.000 2.408 7 G HA2 -0.115 3.831 3.960 -0.024 0.000 0.217 7 G HA3 -0.115 3.831 3.960 -0.024 0.000 0.217 7 G C 1.523 176.391 174.900 -0.054 0.000 1.150 7 G CA 0.968 46.035 45.100 -0.056 0.000 0.776 7 G HN 0.447 nan 8.290 nan 0.000 0.542 8 L N 0.228 121.398 121.223 -0.087 0.000 2.109 8 L HA -0.043 4.283 4.340 -0.024 0.000 0.207 8 L C 2.954 179.794 176.870 -0.049 0.000 1.086 8 L CA 0.298 55.090 54.840 -0.079 0.000 0.760 8 L CB -0.491 41.469 42.059 -0.165 0.000 0.910 8 L HN 0.073 nan 8.230 nan 0.000 0.437 9 V N 0.148 120.018 119.914 -0.072 0.000 2.295 9 V HA -0.303 3.802 4.120 -0.024 0.000 0.246 9 V C 2.699 178.785 176.094 -0.013 0.000 1.049 9 V CA 2.022 64.294 62.300 -0.047 0.000 1.024 9 V CB -0.686 31.091 31.823 -0.076 0.000 0.648 9 V HN 0.476 nan 8.190 nan 0.000 0.447 10 R N 0.412 120.901 120.500 -0.018 0.000 2.091 10 R HA -0.256 4.069 4.340 -0.024 0.000 0.238 10 R C 2.296 178.613 176.300 0.027 0.000 1.136 10 R CA 2.056 58.156 56.100 -0.000 0.000 0.959 10 R CB -0.240 30.053 30.300 -0.013 0.000 0.856 10 R HN 0.293 nan 8.270 nan 0.000 0.437 11 K N 0.338 120.757 120.400 0.031 0.000 2.283 11 K HA -0.046 4.260 4.320 -0.024 0.000 0.202 11 K C 0.895 177.571 176.600 0.128 0.000 1.048 11 K CA 1.353 57.677 56.287 0.062 0.000 0.948 11 K CB 0.073 32.602 32.500 0.049 0.000 0.742 11 K HN 0.234 nan 8.250 nan 0.000 0.458 12 N N -0.652 118.120 118.700 0.120 0.000 2.236 12 N HA 0.132 4.857 4.740 -0.024 0.000 0.196 12 N C -0.703 174.868 175.510 0.101 0.000 1.114 12 N CA 0.055 53.203 53.050 0.163 0.000 0.859 12 N CB 0.332 38.837 38.487 0.030 0.000 0.982 12 N HN 0.060 nan 8.380 nan 0.000 0.493 13 L N 1.341 122.623 121.223 0.099 0.000 2.319 13 L HA 0.311 4.637 4.340 -0.024 0.000 0.280 13 L C 0.134 177.101 176.870 0.162 0.000 1.099 13 L CA -0.672 54.228 54.840 0.100 0.000 0.828 13 L CB 0.764 42.864 42.059 0.068 0.000 1.150 13 L HN -0.109 nan 8.230 nan 0.000 0.442 14 V N 0.466 120.510 119.914 0.217 0.000 3.019 14 V HA 0.545 4.650 4.120 -0.024 0.000 0.317 14 V C -0.534 175.724 176.094 0.274 0.000 1.094 14 V CA -1.054 61.408 62.300 0.271 0.000 1.000 14 V CB 1.940 34.017 31.823 0.422 0.000 1.060 14 V HN 0.585 nan 8.190 nan 0.000 0.443 15 Q N 1.845 121.791 119.800 0.243 0.000 2.261 15 Q HA 0.487 4.813 4.340 -0.024 0.000 0.252 15 Q C -1.107 175.225 176.000 0.554 0.000 0.915 15 Q CA -0.108 55.869 55.803 0.291 0.000 0.915 15 Q CB 1.684 30.437 28.738 0.024 0.000 1.204 15 Q HN 0.842 nan 8.270 nan 0.000 0.421 16 F N 0.940 121.106 119.950 0.360 0.000 2.444 16 F HA 0.683 5.194 4.527 -0.026 0.000 0.342 16 F C -0.032 175.861 175.800 0.156 0.000 1.121 16 F CA -0.480 57.605 58.000 0.141 0.000 0.997 16 F CB 1.394 40.394 39.000 0.000 0.000 1.130 16 F HN 0.477 nan 8.300 nan 0.000 0.454 17 G N 4.072 112.386 108.800 -0.810 0.000 2.605 17 G HA2 0.664 4.610 3.960 -0.024 0.000 0.296 17 G HA3 0.664 4.610 3.960 -0.024 0.000 0.296 17 G C -2.213 172.134 174.900 -0.922 0.000 1.304 17 G CA -0.899 43.638 45.100 -0.939 0.000 0.941 17 G HN 0.622 nan 8.290 nan 0.000 0.475 18 V N -0.421 119.184 119.914 -0.516 0.000 2.789 18 V HA 0.956 5.061 4.120 -0.024 0.000 0.311 18 V C 0.436 176.496 176.094 -0.057 0.000 1.073 18 V CA 0.062 62.276 62.300 -0.144 0.000 0.921 18 V CB 1.791 33.618 31.823 0.007 0.000 1.009 18 V HN 1.353 nan 8.190 nan 0.000 0.426 19 G N 2.222 111.101 108.800 0.132 0.000 2.660 19 G HA2 0.619 4.564 3.960 -0.024 0.000 0.290 19 G HA3 0.619 4.564 3.960 -0.024 0.000 0.290 19 G C -1.426 173.539 174.900 0.108 0.000 1.432 19 G CA -0.673 44.475 45.100 0.079 0.000 0.807 19 G HN 0.604 nan 8.290 nan 0.000 0.485 20 E N 0.158 120.392 120.200 0.056 0.000 2.390 20 E HA 0.279 4.615 4.350 -0.024 0.000 0.261 20 E C 0.014 176.640 176.600 0.043 0.000 1.076 20 E CA -0.501 55.923 56.400 0.039 0.000 0.905 20 E CB 1.013 30.726 29.700 0.022 0.000 0.984 20 E HN 0.397 nan 8.360 nan 0.000 0.427 21 K N 2.527 122.936 120.400 0.016 0.000 2.511 21 K HA -0.137 4.169 4.320 -0.024 0.000 0.280 21 K C -0.222 176.389 176.600 0.018 0.000 1.008 21 K CA 0.518 56.812 56.287 0.013 0.000 1.050 21 K CB -0.045 32.447 32.500 -0.014 0.000 0.889 21 K HN 0.575 nan 8.250 nan 0.000 0.484 22 N N 0.725 119.442 118.700 0.028 0.000 2.828 22 N HA -0.173 4.553 4.740 -0.024 0.000 0.248 22 N C 0.101 175.613 175.510 0.003 0.000 1.044 22 N CA 1.410 54.469 53.050 0.015 0.000 0.851 22 N CB -1.635 36.855 38.487 0.004 0.000 1.136 22 N HN 0.680 nan 8.380 nan 0.000 0.572 23 G N -0.614 108.189 108.800 0.006 0.000 2.601 23 G HA2 0.545 4.491 3.960 -0.024 0.000 0.317 23 G HA3 0.545 4.491 3.960 -0.024 0.000 0.317 23 G C -0.325 174.534 174.900 -0.069 0.000 1.246 23 G CA -0.058 45.029 45.100 -0.022 0.000 1.012 23 G HN 0.087 nan 8.290 nan 0.000 0.494 24 S N -1.701 113.946 115.700 -0.090 0.000 2.579 24 S HA 0.302 4.758 4.470 -0.024 0.000 0.275 24 S C 0.381 174.826 174.600 -0.258 0.000 1.345 24 S CA -0.484 57.627 58.200 -0.148 0.000 1.031 24 S CB 0.659 63.800 63.200 -0.097 0.000 0.892 24 S HN 0.403 nan 8.310 nan 0.000 0.529 25 V N 4.996 124.652 119.914 -0.430 0.000 2.498 25 V HA 0.377 4.482 4.120 -0.024 0.000 0.279 25 V C 0.508 176.263 176.094 -0.566 0.000 1.048 25 V CA -0.411 61.446 62.300 -0.740 0.000 0.967 25 V CB 1.026 32.058 31.823 -1.319 0.000 0.988 25 V HN 0.744 nan 8.190 nan 0.000 0.473 26 R N 3.974 124.181 120.500 -0.488 0.000 2.215 26 R HA 0.279 4.604 4.340 -0.024 0.000 0.336 26 R C -1.327 174.758 176.300 -0.357 0.000 0.996 26 R CA -0.504 55.428 56.100 -0.280 0.000 0.847 26 R CB 0.522 30.753 30.300 -0.114 0.000 1.127 26 R HN 0.707 nan 8.270 nan 0.000 0.465 27 W N 4.559 125.838 121.300 -0.036 0.000 2.345 27 W HA 0.176 4.823 4.660 -0.021 0.000 0.308 27 W C 0.655 177.201 176.519 0.045 0.000 1.273 27 W CA -0.659 56.682 57.345 -0.008 0.000 1.243 27 W CB 1.177 30.647 29.460 0.017 0.000 1.260 27 W HN 0.347 nan 8.180 nan 0.000 0.509 28 V N 3.779 123.860 119.914 0.278 0.000 2.743 28 V HA 0.241 4.347 4.120 -0.024 0.000 0.237 28 V C 0.519 176.779 176.094 0.277 0.000 1.113 28 V CA 0.940 63.391 62.300 0.251 0.000 1.141 28 V CB -0.184 31.794 31.823 0.259 0.000 0.873 28 V HN 0.658 nan 8.190 nan 0.000 0.486 29 M N -2.153 117.640 119.600 0.322 0.000 3.782 29 M HA 0.461 4.926 4.480 -0.024 0.000 0.341 29 M C -1.936 174.529 176.300 0.275 0.000 1.544 29 M CA -0.774 54.683 55.300 0.262 0.000 0.892 29 M CB 1.529 34.257 32.600 0.212 0.000 2.101 29 M HN -0.113 nan 8.290 nan 0.000 0.498 30 N N 0.554 119.375 118.700 0.201 0.000 2.492 30 N HA 0.752 5.477 4.740 -0.024 0.000 0.289 30 N C -1.309 174.297 175.510 0.159 0.000 1.133 30 N CA -0.228 52.934 53.050 0.185 0.000 0.961 30 N CB 1.971 40.536 38.487 0.129 0.000 1.186 30 N HN 0.700 nan 8.380 nan 0.000 0.493 31 A N 0.963 123.896 122.820 0.189 0.000 2.401 31 A HA 0.597 4.903 4.320 -0.024 0.000 0.310 31 A C -1.198 176.437 177.584 0.085 0.000 1.075 31 A CA -0.601 51.511 52.037 0.125 0.000 0.746 31 A CB 1.236 20.364 19.000 0.213 0.000 1.277 31 A HN 0.529 nan 8.150 nan 0.000 0.425 32 L N 2.097 123.325 121.223 0.009 0.000 2.294 32 L HA 0.660 4.985 4.340 -0.024 0.000 0.283 32 L C 0.624 177.323 176.870 -0.286 0.000 1.015 32 L CA 0.079 54.879 54.840 -0.068 0.000 0.831 32 L CB 1.091 43.172 42.059 0.037 0.000 1.217 32 L HN 0.850 nan 8.230 nan 0.000 0.420 33 G N 3.376 111.712 108.800 -0.772 0.000 2.380 33 G HA2 0.386 4.332 3.960 -0.024 0.000 0.242 33 G HA3 0.386 4.332 3.960 -0.024 0.000 0.242 33 G C 0.681 175.173 174.900 -0.679 0.000 1.298 33 G CA 0.129 44.260 45.100 -1.615 0.000 0.878 33 G HN 0.946 nan 8.290 nan 0.000 0.542 34 V N -0.644 119.034 119.914 -0.392 0.000 3.151 34 V HA 0.518 4.623 4.120 -0.024 0.000 0.241 34 V C 0.504 176.490 176.094 -0.179 0.000 1.173 34 V CA 1.183 63.336 62.300 -0.244 0.000 1.154 34 V CB -0.533 31.050 31.823 -0.401 0.000 0.898 34 V HN 0.933 nan 8.190 nan 0.000 0.473 35 K N -1.062 119.311 120.400 -0.045 0.000 2.639 35 K HA 0.354 4.659 4.320 -0.024 0.000 0.279 35 K C -0.955 175.770 176.600 0.210 0.000 0.976 35 K CA -0.149 56.172 56.287 0.057 0.000 0.861 35 K CB 1.247 33.708 32.500 -0.065 0.000 1.436 35 K HN 0.003 nan 8.250 nan 0.000 0.400 36 D N 1.029 121.540 120.400 0.186 0.000 3.574 36 D HA -0.243 4.382 4.640 -0.024 0.000 0.153 36 D C 0.151 176.567 176.300 0.193 0.000 0.965 36 D CA 2.391 56.494 54.000 0.171 0.000 1.047 36 D CB -0.825 40.101 40.800 0.209 0.000 0.492 36 D HN 0.955 nan 8.370 nan 0.000 0.492 37 D N -0.285 120.175 120.400 0.100 0.000 2.427 37 D HA 0.195 4.820 4.640 -0.024 0.000 0.224 37 D C -0.351 175.874 176.300 -0.125 0.000 1.157 37 D CA -0.325 53.654 54.000 -0.035 0.000 0.828 37 D CB -0.895 39.784 40.800 -0.202 0.000 0.974 37 D HN 0.307 nan 8.370 nan 0.000 0.498 38 W N 0.421 121.761 121.300 0.067 0.000 2.390 38 W HA 0.559 5.206 4.660 -0.022 0.000 0.312 38 W C -0.453 176.017 176.519 -0.082 0.000 1.123 38 W CA -0.796 56.547 57.345 -0.003 0.000 1.202 38 W CB 1.145 30.590 29.460 -0.025 0.000 1.251 38 W HN -0.228 nan 8.180 nan 0.000 0.511 39 L N 3.351 124.663 121.223 0.150 0.000 2.354 39 L HA 0.554 4.879 4.340 -0.024 0.000 0.264 39 L C -0.442 176.482 176.870 0.090 0.000 1.008 39 L CA -0.928 53.912 54.840 -0.000 0.000 0.819 39 L CB 1.141 43.184 42.059 -0.026 0.000 1.339 39 L HN 0.203 nan 8.230 nan 0.000 0.420 40 L N 2.224 123.476 121.223 0.048 0.000 2.312 40 L HA 0.762 5.087 4.340 -0.024 0.000 0.281 40 L C -0.553 176.322 176.870 0.009 0.000 1.070 40 L CA -0.605 54.273 54.840 0.063 0.000 0.805 40 L CB 1.712 43.833 42.059 0.103 0.000 1.174 40 L HN 0.377 nan 8.230 nan 0.000 0.434 41 V N 5.029 124.920 119.914 -0.038 0.000 2.891 41 V HA 0.469 4.574 4.120 -0.024 0.000 0.304 41 V C -2.521 173.460 176.094 -0.187 0.000 1.171 41 V CA -1.827 60.385 62.300 -0.146 0.000 0.943 41 V CB 3.098 34.741 31.823 -0.301 0.000 1.037 41 V HN 0.473 nan 8.190 nan 0.000 0.427 42 P HA 0.174 nan 4.420 nan 0.000 0.266 42 P C 0.729 177.750 177.300 -0.466 0.000 1.215 42 P CA 0.249 63.130 63.100 -0.366 0.000 0.763 42 P CB 0.870 32.235 31.700 -0.558 0.000 0.806 43 S N 2.470 117.935 115.700 -0.393 0.000 2.474 43 S HA -0.211 4.244 4.470 -0.024 0.000 0.235 43 S C 1.615 175.759 174.600 -0.761 0.000 0.997 43 S CA 0.657 58.443 58.200 -0.690 0.000 0.949 43 S CB -1.298 61.622 63.200 -0.467 0.000 0.766 43 S HN 0.649 nan 8.310 nan 0.000 0.517 44 H N 0.637 119.554 119.070 -0.255 0.000 2.543 44 H HA 0.189 4.730 4.556 -0.024 0.000 0.286 44 H C 1.922 177.150 175.328 -0.168 0.000 1.037 44 H CA 0.737 56.688 56.048 -0.161 0.000 1.250 44 H CB -0.424 29.227 29.762 -0.186 0.000 1.373 44 H HN 0.531 nan 8.280 nan 0.000 0.580 45 A N 1.295 123.963 122.820 -0.252 0.000 1.972 45 A HA -0.179 4.127 4.320 -0.024 0.000 0.219 45 A C 1.777 179.485 177.584 0.207 0.000 1.169 45 A CA 1.668 53.744 52.037 0.064 0.000 0.635 45 A CB -0.669 18.361 19.000 0.049 0.000 0.810 45 A HN 0.791 nan 8.150 nan 0.000 0.446 46 Y N -2.404 117.937 120.300 0.069 0.000 2.460 46 Y HA 0.262 4.798 4.550 -0.022 0.000 0.276 46 Y C 1.474 177.351 175.900 -0.038 0.000 1.119 46 Y CA 0.124 58.279 58.100 0.092 0.000 1.181 46 Y CB -0.150 38.384 38.460 0.123 0.000 1.304 46 Y HN 0.169 nan 8.280 nan 0.000 0.536 47 K N 0.455 120.426 120.400 -0.715 0.000 2.439 47 K HA 0.029 4.334 4.320 -0.024 0.000 0.197 47 K C 0.078 176.378 176.600 -0.501 0.000 1.041 47 K CA 1.304 57.201 56.287 -0.650 0.000 0.970 47 K CB -0.485 31.459 32.500 -0.927 0.000 0.773 47 K HN 0.320 nan 8.250 nan 0.000 0.479 48 F N 1.643 121.616 119.950 0.038 0.000 2.695 48 F HA 0.287 4.801 4.527 -0.022 0.000 0.303 48 F C 0.222 176.106 175.800 0.141 0.000 1.091 48 F CA -0.476 57.578 58.000 0.090 0.000 1.300 48 F CB 0.301 39.363 39.000 0.103 0.000 1.071 48 F HN -0.105 nan 8.300 nan 0.000 0.578 49 E N 1.143 121.518 120.200 0.291 0.000 2.248 49 E HA 0.157 4.492 4.350 -0.024 0.000 0.272 49 E C -0.211 176.526 176.600 0.229 0.000 1.008 49 E CA -0.722 55.828 56.400 0.251 0.000 0.856 49 E CB 1.437 31.289 29.700 0.253 0.000 1.120 49 E HN 0.062 nan 8.360 nan 0.000 0.397 50 K N 1.642 122.147 120.400 0.176 0.000 2.489 50 K HA -0.098 4.207 4.320 -0.024 0.000 0.278 50 K C -0.527 176.160 176.600 0.145 0.000 1.000 50 K CA 0.129 56.501 56.287 0.142 0.000 1.012 50 K CB 0.206 32.766 32.500 0.100 0.000 0.903 50 K HN 0.329 nan 8.250 nan 0.000 0.485 51 D N 3.122 123.591 120.400 0.116 0.000 2.697 51 D HA -0.256 4.370 4.640 -0.024 0.000 0.235 51 D C 0.524 176.860 176.300 0.060 0.000 1.167 51 D CA 1.273 55.306 54.000 0.055 0.000 0.656 51 D CB -1.240 39.571 40.800 0.019 0.000 1.025 51 D HN 0.737 nan 8.370 nan 0.000 0.419 52 Y N -0.286 120.069 120.300 0.090 0.000 2.207 52 Y HA -0.187 4.355 4.550 -0.013 0.000 0.287 52 Y C 1.904 177.796 175.900 -0.013 0.000 1.156 52 Y CA 1.751 59.926 58.100 0.126 0.000 1.182 52 Y CB -0.314 38.315 38.460 0.282 0.000 0.979 52 Y HN 0.109 nan 8.280 nan 0.000 0.521 53 E N -0.073 119.651 120.200 -0.792 0.000 2.338 53 E HA -0.098 4.237 4.350 -0.024 0.000 0.197 53 E C 1.523 177.890 176.600 -0.387 0.000 1.007 53 E CA 0.815 56.751 56.400 -0.773 0.000 0.849 53 E CB -0.045 29.221 29.700 -0.724 0.000 0.774 53 E HN 0.513 nan 8.360 nan 0.000 0.506 54 M N -0.093 119.362 119.600 -0.241 0.000 2.495 54 M HA 0.135 4.600 4.480 -0.024 0.000 0.237 54 M C 0.214 176.441 176.300 -0.122 0.000 1.131 54 M CA 0.465 55.672 55.300 -0.154 0.000 1.032 54 M CB 0.020 32.564 32.600 -0.095 0.000 1.513 54 M HN 0.068 nan 8.290 nan 0.000 0.488 55 M N 0.439 119.964 119.600 -0.124 0.000 2.267 55 M HA 0.243 4.708 4.480 -0.024 0.000 0.303 55 M C 0.355 176.542 176.300 -0.188 0.000 1.164 55 M CA 0.066 55.326 55.300 -0.067 0.000 1.060 55 M CB 0.507 33.156 32.600 0.081 0.000 1.455 55 M HN -0.030 nan 8.290 nan 0.000 0.483 56 E N 1.079 121.211 120.200 -0.113 0.000 2.175 56 E HA 0.433 4.769 4.350 -0.024 0.000 0.278 56 E C -1.242 175.259 176.600 -0.166 0.000 0.969 56 E CA -0.320 55.925 56.400 -0.257 0.000 0.796 56 E CB 1.252 30.760 29.700 -0.321 0.000 1.104 56 E HN 0.252 nan 8.360 nan 0.000 0.395 57 F N 1.874 121.593 119.950 -0.385 0.000 2.404 57 F HA 0.345 4.864 4.527 -0.013 0.000 0.339 57 F C -0.039 175.348 175.800 -0.688 0.000 1.105 57 F CA -1.013 56.710 58.000 -0.462 0.000 1.087 57 F CB 0.421 39.350 39.000 -0.119 0.000 1.143 57 F HN 0.296 nan 8.300 nan 0.000 0.491 58 Y N 2.128 122.089 120.300 -0.564 0.000 2.446 58 Y HA 0.582 5.120 4.550 -0.021 0.000 0.345 58 Y C -0.995 174.627 175.900 -0.464 0.000 0.984 58 Y CA -1.089 56.805 58.100 -0.344 0.000 1.058 58 Y CB 1.763 39.946 38.460 -0.461 0.000 1.220 58 Y HN 0.286 nan 8.280 nan 0.000 0.455 59 F N 1.982 122.283 119.950 0.586 0.000 2.499 59 F HA 0.330 4.840 4.527 -0.028 0.000 0.333 59 F C -0.319 175.829 175.800 0.580 0.000 1.138 59 F CA -1.075 57.277 58.000 0.587 0.000 0.945 59 F CB 1.384 40.655 39.000 0.451 0.000 1.181 59 F HN 0.383 nan 8.300 nan 0.000 0.435 60 N N 3.320 122.346 118.700 0.544 0.000 2.457 60 N HA 0.223 4.948 4.740 -0.024 0.000 0.250 60 N C -0.902 174.639 175.510 0.052 0.000 0.982 60 N CA -0.470 52.606 53.050 0.043 0.000 0.941 60 N CB 0.869 39.082 38.487 -0.457 0.000 1.120 60 N HN 0.643 nan 8.380 nan 0.000 0.505 61 R N 3.055 123.600 120.500 0.074 0.000 2.278 61 R HA 0.339 4.665 4.340 -0.024 0.000 0.322 61 R C 0.303 176.588 176.300 -0.025 0.000 1.058 61 R CA -0.087 56.064 56.100 0.085 0.000 0.991 61 R CB -0.220 30.175 30.300 0.158 0.000 1.140 61 R HN 0.797 nan 8.270 nan 0.000 0.518 62 G N 2.452 111.210 108.800 -0.069 0.000 2.341 62 G HA2 -0.292 3.654 3.960 -0.024 0.000 0.292 62 G HA3 -0.292 3.654 3.960 -0.024 0.000 0.292 62 G C 0.755 175.568 174.900 -0.144 0.000 1.021 62 G CA 0.650 45.698 45.100 -0.087 0.000 0.905 62 G HN 1.203 nan 8.290 nan 0.000 0.508 63 G N -2.692 105.927 108.800 -0.302 0.000 2.157 63 G HA2 -0.047 3.898 3.960 -0.024 0.000 0.248 63 G HA3 -0.047 3.898 3.960 -0.024 0.000 0.248 63 G C 0.273 174.943 174.900 -0.382 0.000 0.979 63 G CA 0.751 45.636 45.100 -0.358 0.000 0.650 63 G HN 1.627 nan 8.290 nan 0.000 0.529 64 T N 0.761 115.104 114.554 -0.352 0.000 2.771 64 T HA 0.604 4.939 4.350 -0.024 0.000 0.281 64 T C -0.665 173.827 174.700 -0.346 0.000 0.982 64 T CA -0.214 61.747 62.100 -0.231 0.000 0.978 64 T CB 1.097 69.930 68.868 -0.057 0.000 0.930 64 T HN 0.234 nan 8.240 nan 0.000 0.447 65 Y N 1.855 122.067 120.300 -0.147 0.000 2.360 65 Y HA 0.557 5.092 4.550 -0.025 0.000 0.337 65 Y C -0.468 175.261 175.900 -0.284 0.000 1.039 65 Y CA -1.002 57.107 58.100 0.014 0.000 1.109 65 Y CB 1.116 39.679 38.460 0.172 0.000 1.201 65 Y HN 0.567 nan 8.280 nan 0.000 0.458 66 Y N 0.895 121.463 120.300 0.446 0.000 2.391 66 Y HA 0.568 5.103 4.550 -0.026 0.000 0.341 66 Y C -0.141 175.997 175.900 0.396 0.000 0.965 66 Y CA -0.989 57.316 58.100 0.343 0.000 1.067 66 Y CB 2.208 40.821 38.460 0.255 0.000 1.199 66 Y HN 0.562 nan 8.280 nan 0.000 0.450 67 S N 3.765 119.658 115.700 0.320 0.000 2.599 67 S HA 0.899 5.355 4.470 -0.024 0.000 0.287 67 S C -1.232 173.396 174.600 0.047 0.000 1.105 67 S CA -0.715 57.519 58.200 0.055 0.000 0.899 67 S CB 2.339 65.403 63.200 -0.227 0.000 1.100 67 S HN 0.772 nan 8.310 nan 0.000 0.482 68 I N 0.734 121.279 120.570 -0.042 0.000 2.828 68 I HA 0.435 4.590 4.170 -0.024 0.000 0.295 68 I C -0.542 175.495 176.117 -0.132 0.000 1.459 68 I CA -0.366 60.924 61.300 -0.016 0.000 1.015 68 I CB 2.168 40.229 38.000 0.102 0.000 1.345 68 I HN 0.888 nan 8.210 nan 0.000 0.449 69 S N 4.436 120.045 115.700 -0.152 0.000 2.537 69 S HA 0.256 4.711 4.470 -0.024 0.000 0.286 69 S C 1.293 175.693 174.600 -0.334 0.000 1.299 69 S CA 0.495 58.557 58.200 -0.229 0.000 1.067 69 S CB 1.373 64.470 63.200 -0.172 0.000 0.864 69 S HN 0.778 nan 8.310 nan 0.000 0.494 70 A N 4.767 127.228 122.820 -0.598 0.000 2.032 70 A HA 0.008 4.313 4.320 -0.024 0.000 0.221 70 A C 2.077 179.401 177.584 -0.434 0.000 1.165 70 A CA 1.832 53.318 52.037 -0.917 0.000 0.645 70 A CB -1.270 17.029 19.000 -1.168 0.000 0.807 70 A HN 1.086 nan 8.150 nan 0.000 0.453 71 G N -0.941 107.660 108.800 -0.332 0.000 2.598 71 G HA2 -0.093 3.852 3.960 -0.024 0.000 0.215 71 G HA3 -0.093 3.852 3.960 -0.024 0.000 0.215 71 G C 0.919 175.738 174.900 -0.135 0.000 1.131 71 G CA 0.704 45.670 45.100 -0.222 0.000 0.785 71 G HN 0.543 nan 8.290 nan 0.000 0.539 72 N N -0.046 118.578 118.700 -0.127 0.000 2.205 72 N HA 0.097 4.822 4.740 -0.024 0.000 0.201 72 N C 0.506 175.982 175.510 -0.057 0.000 1.128 72 N CA -0.015 52.987 53.050 -0.080 0.000 0.867 72 N CB 1.242 39.684 38.487 -0.075 0.000 0.996 72 N HN 0.288 nan 8.380 nan 0.000 0.503 73 V N -1.341 118.555 119.914 -0.031 0.000 2.539 73 V HA 0.549 4.655 4.120 -0.024 0.000 0.292 73 V C 0.285 176.384 176.094 0.008 0.000 1.045 73 V CA -0.798 61.508 62.300 0.009 0.000 0.945 73 V CB 1.702 33.622 31.823 0.162 0.000 0.993 73 V HN -0.220 nan 8.190 nan 0.000 0.464 74 V N 6.055 125.938 119.914 -0.052 0.000 2.350 74 V HA 0.458 4.563 4.120 -0.024 0.000 0.276 74 V C 0.126 176.278 176.094 0.096 0.000 1.028 74 V CA -0.221 62.083 62.300 0.008 0.000 0.860 74 V CB 0.896 32.705 31.823 -0.022 0.000 0.990 74 V HN 0.790 nan 8.190 nan 0.000 0.453 75 I N 4.758 125.432 120.570 0.172 0.000 2.336 75 I HA 0.480 4.635 4.170 -0.024 0.000 0.292 75 I C -0.182 176.075 176.117 0.233 0.000 0.991 75 I CA -0.333 61.100 61.300 0.221 0.000 1.227 75 I CB 1.699 39.832 38.000 0.221 0.000 1.366 75 I HN 0.597 nan 8.210 nan 0.000 0.466 76 Q N 5.138 125.095 119.800 0.263 0.000 2.321 76 Q HA 0.410 4.735 4.340 -0.024 0.000 0.270 76 Q C -1.000 175.053 176.000 0.089 0.000 1.032 76 Q CA -0.462 55.446 55.803 0.175 0.000 0.784 76 Q CB 1.902 30.744 28.738 0.172 0.000 1.264 76 Q HN 0.660 nan 8.270 nan 0.000 0.448 77 S N 3.758 119.486 115.700 0.047 0.000 2.573 77 S HA 0.147 4.602 4.470 -0.024 0.000 0.277 77 S C 0.909 175.477 174.600 -0.052 0.000 1.346 77 S CA -0.239 57.960 58.200 -0.002 0.000 1.034 77 S CB 0.385 63.586 63.200 0.002 0.000 0.879 77 S HN 0.768 nan 8.310 nan 0.000 0.528 78 L N 0.761 121.931 121.223 -0.089 0.000 2.341 78 L HA 0.208 4.534 4.340 -0.024 0.000 0.214 78 L C 0.786 177.578 176.870 -0.129 0.000 1.115 78 L CA 0.758 55.515 54.840 -0.139 0.000 0.820 78 L CB 0.071 42.030 42.059 -0.166 0.000 0.944 78 L HN 0.593 nan 8.230 nan 0.000 0.452 79 D N -2.067 118.276 120.400 -0.094 0.000 2.738 79 D HA 0.148 4.773 4.640 -0.024 0.000 0.308 79 D C -1.117 175.155 176.300 -0.046 0.000 1.311 79 D CA -0.324 53.631 54.000 -0.076 0.000 0.799 79 D CB 1.830 42.578 40.800 -0.085 0.000 1.332 79 D HN -0.240 nan 8.370 nan 0.000 0.441 80 V N -0.292 119.603 119.914 -0.032 0.000 2.740 80 V HA 0.658 4.763 4.120 -0.024 0.000 0.303 80 V C 0.980 177.076 176.094 0.004 0.000 1.054 80 V CA 0.772 63.067 62.300 -0.010 0.000 1.106 80 V CB 0.077 31.895 31.823 -0.008 0.000 0.957 80 V HN 1.027 nan 8.190 nan 0.000 0.486 81 G N 3.006 111.826 108.800 0.032 0.000 2.741 81 G HA2 -0.192 3.753 3.960 -0.024 0.000 0.222 81 G HA3 -0.192 3.753 3.960 -0.024 0.000 0.222 81 G C -0.764 174.201 174.900 0.110 0.000 1.364 81 G CA 0.037 45.180 45.100 0.073 0.000 0.866 81 G HN 1.963 nan 8.290 nan 0.000 0.555 82 F N 1.293 121.243 119.950 -0.000 0.000 2.445 82 F HA 0.623 5.135 4.527 -0.026 0.000 0.359 82 F C 1.281 177.085 175.800 0.006 0.000 1.101 82 F CA -0.227 57.776 58.000 0.005 0.000 1.177 82 F CB 1.240 40.249 39.000 0.016 0.000 1.110 82 F HN 0.298 nan 8.300 nan 0.000 0.522 83 Q N 3.773 123.180 119.800 -0.656 0.000 2.127 83 Q HA 0.082 4.407 4.340 -0.024 0.000 0.222 83 Q C 0.810 176.415 176.000 -0.658 0.000 0.794 83 Q CA 0.333 55.832 55.803 -0.507 0.000 1.010 83 Q CB 0.190 28.779 28.738 -0.248 0.000 1.170 83 Q HN 0.981 nan 8.270 nan 0.000 0.479 84 D N 0.010 119.630 120.400 -1.301 0.000 4.365 84 D HA -0.215 4.410 4.640 -0.024 0.000 0.211 84 D C 0.056 176.154 176.300 -0.336 0.000 1.059 84 D CA 1.588 55.139 54.000 -0.748 0.000 2.239 84 D CB -0.975 39.702 40.800 -0.204 0.000 1.164 84 D HN 0.142 nan 8.370 nan 0.000 0.406 85 V N 1.997 121.776 119.914 -0.225 0.000 2.599 85 V HA 0.315 4.420 4.120 -0.024 0.000 0.300 85 V C 0.995 177.014 176.094 -0.125 0.000 1.034 85 V CA 0.538 62.751 62.300 -0.144 0.000 1.115 85 V CB 0.732 32.506 31.823 -0.082 0.000 0.934 85 V HN 0.389 nan 8.190 nan 0.000 0.485 86 V N 3.591 123.465 119.914 -0.066 0.000 3.113 86 V HA 0.693 4.798 4.120 -0.024 0.000 0.316 86 V C -0.470 175.660 176.094 0.061 0.000 1.125 86 V CA -1.214 61.086 62.300 0.001 0.000 1.026 86 V CB 2.017 33.877 31.823 0.061 0.000 1.080 86 V HN 0.584 nan 8.190 nan 0.000 0.444 87 L N 2.613 123.909 121.223 0.122 0.000 2.312 87 L HA 0.642 4.967 4.340 -0.024 0.000 0.281 87 L C -0.110 176.996 176.870 0.393 0.000 1.070 87 L CA -0.130 54.867 54.840 0.262 0.000 0.805 87 L CB 1.464 43.647 42.059 0.207 0.000 1.174 87 L HN 0.759 nan 8.230 nan 0.000 0.434 88 M N 4.643 124.468 119.600 0.376 0.000 2.213 88 M HA 0.325 4.791 4.480 -0.024 0.000 0.286 88 M C -1.153 175.079 176.300 -0.114 0.000 1.008 88 M CA -0.642 54.760 55.300 0.170 0.000 0.937 88 M CB 1.617 34.294 32.600 0.128 0.000 1.600 88 M HN 0.439 nan 8.290 nan 0.000 0.450 89 K N 4.408 124.448 120.400 -0.600 0.000 2.248 89 K HA 0.519 4.824 4.320 -0.024 0.000 0.281 89 K C -1.686 174.627 176.600 -0.478 0.000 1.054 89 K CA -0.414 55.255 56.287 -1.030 0.000 0.903 89 K CB 1.030 32.558 32.500 -1.619 0.000 1.077 89 K HN 0.615 nan 8.250 nan 0.000 0.474 90 V N 8.073 127.743 119.914 -0.408 0.000 2.289 90 V HA 0.189 4.294 4.120 -0.024 0.000 0.272 90 V C -1.892 174.043 176.094 -0.264 0.000 1.026 90 V CA -1.622 60.498 62.300 -0.300 0.000 0.807 90 V CB 1.176 32.706 31.823 -0.488 0.000 1.044 90 V HN 0.780 nan 8.190 nan 0.000 0.443 91 P HA -0.127 nan 4.420 nan 0.000 0.218 91 P C 1.479 178.703 177.300 -0.127 0.000 1.146 91 P CA 1.434 64.440 63.100 -0.157 0.000 0.813 91 P CB 0.099 31.733 31.700 -0.110 0.000 0.778 92 T N -4.626 109.866 114.554 -0.104 0.000 3.107 92 T HA 0.159 4.495 4.350 -0.024 0.000 0.249 92 T C 0.628 175.240 174.700 -0.147 0.000 1.096 92 T CA -0.234 61.840 62.100 -0.043 0.000 1.012 92 T CB -0.571 68.341 68.868 0.073 0.000 0.977 92 T HN -0.101 nan 8.240 nan 0.000 0.527 93 I N 3.103 123.487 120.570 -0.311 0.000 2.519 93 I HA 0.377 4.533 4.170 -0.024 0.000 0.287 93 I C -2.304 173.484 176.117 -0.548 0.000 1.047 93 I CA -2.565 58.393 61.300 -0.570 0.000 1.381 93 I CB 0.903 38.606 38.000 -0.496 0.000 1.417 93 I HN -0.050 nan 8.210 nan 0.000 0.540 94 P HA 0.015 nan 4.420 nan 0.000 0.266 94 P C -1.170 175.795 177.300 -0.558 0.000 1.195 94 P CA -0.347 62.454 63.100 -0.499 0.000 0.768 94 P CB 0.297 31.720 31.700 -0.462 0.000 0.838 95 K N 2.827 123.029 120.400 -0.331 0.000 2.511 95 K HA 0.026 4.331 4.320 -0.024 0.000 0.280 95 K C -0.661 175.766 176.600 -0.290 0.000 1.008 95 K CA 0.206 56.357 56.287 -0.227 0.000 1.050 95 K CB -0.143 32.298 32.500 -0.099 0.000 0.889 95 K HN 0.193 nan 8.250 nan 0.000 0.484 96 F N 3.131 123.052 119.950 -0.049 0.000 2.375 96 F HA 0.241 4.753 4.527 -0.026 0.000 0.333 96 F C 1.099 176.891 175.800 -0.013 0.000 1.104 96 F CA -0.444 57.539 58.000 -0.028 0.000 1.149 96 F CB 0.765 39.756 39.000 -0.016 0.000 1.190 96 F HN 0.478 nan 8.300 nan 0.000 0.533 97 R N 1.928 122.552 120.500 0.206 0.000 2.538 97 R HA -0.060 4.266 4.340 -0.024 0.000 0.282 97 R C -0.553 175.822 176.300 0.124 0.000 1.009 97 R CA -0.334 55.844 56.100 0.130 0.000 1.063 97 R CB 0.101 30.467 30.300 0.109 0.000 0.945 97 R HN 0.586 nan 8.270 nan 0.000 0.414 98 D N 5.363 125.808 120.400 0.075 0.000 2.346 98 D HA -0.010 4.616 4.640 -0.024 0.000 0.260 98 D C 0.814 177.147 176.300 0.056 0.000 1.252 98 D CA -0.118 53.898 54.000 0.027 0.000 0.895 98 D CB 0.431 41.228 40.800 -0.004 0.000 1.097 98 D HN 0.611 nan 8.370 nan 0.000 0.489 99 I N 0.750 121.354 120.570 0.057 0.000 3.974 99 I HA 0.119 4.274 4.170 -0.024 0.000 0.334 99 I C 1.500 177.747 176.117 0.216 0.000 1.437 99 I CA -0.337 61.085 61.300 0.203 0.000 1.113 99 I CB 0.044 38.172 38.000 0.212 0.000 1.063 99 I HN 0.195 nan 8.210 nan 0.000 0.400 100 T N -1.748 112.767 114.554 -0.065 0.000 2.881 100 T HA -0.114 4.222 4.350 -0.024 0.000 0.270 100 T C 1.664 176.436 174.700 0.119 0.000 1.068 100 T CA 1.087 63.048 62.100 -0.232 0.000 1.131 100 T CB -0.337 68.145 68.868 -0.643 0.000 0.871 100 T HN 0.382 nan 8.240 nan 0.000 0.479 101 Q N 0.308 120.117 119.800 0.014 0.000 2.472 101 Q HA 0.036 4.361 4.340 -0.024 0.000 0.208 101 Q C 1.477 177.415 176.000 -0.103 0.000 0.958 101 Q CA 0.704 56.474 55.803 -0.054 0.000 0.932 101 Q CB -0.293 28.346 28.738 -0.163 0.000 1.007 101 Q HN 0.747 nan 8.270 nan 0.000 0.508 102 H N -1.253 117.918 119.070 0.169 0.000 2.553 102 H HA 0.130 4.671 4.556 -0.025 0.000 0.265 102 H C -0.079 175.289 175.328 0.067 0.000 0.964 102 H CA -0.160 55.937 56.048 0.082 0.000 1.156 102 H CB 0.195 29.958 29.762 0.003 0.000 1.411 102 H HN 0.092 nan 8.280 nan 0.000 0.558 103 F N 0.840 120.894 119.950 0.174 0.000 2.418 103 F HA 0.141 4.653 4.527 -0.024 0.000 0.341 103 F C 1.038 176.913 175.800 0.124 0.000 1.120 103 F CA -0.602 57.506 58.000 0.180 0.000 1.232 103 F CB 0.718 39.904 39.000 0.309 0.000 1.175 103 F HN -0.085 nan 8.300 nan 0.000 0.569 104 I N 3.224 123.945 120.570 0.251 0.000 2.752 104 I HA -0.007 4.148 4.170 -0.024 0.000 0.287 104 I C -0.050 176.173 176.117 0.178 0.000 1.188 104 I CA -0.065 61.342 61.300 0.178 0.000 1.427 104 I CB 0.240 38.344 38.000 0.173 0.000 1.365 104 I HN 0.521 nan 8.210 nan 0.000 0.585 105 K N 5.881 126.355 120.400 0.123 0.000 2.218 105 K HA 0.069 4.374 4.320 -0.024 0.000 0.276 105 K C 0.713 177.360 176.600 0.078 0.000 1.022 105 K CA -0.525 55.815 56.287 0.088 0.000 0.946 105 K CB 1.258 33.796 32.500 0.063 0.000 1.000 105 K HN 0.406 nan 8.250 nan 0.000 0.468 106 K N 2.171 122.599 120.400 0.048 0.000 2.059 106 K HA -0.179 4.126 4.320 -0.024 0.000 0.212 106 K C 1.731 178.353 176.600 0.035 0.000 1.050 106 K CA 2.175 58.480 56.287 0.031 0.000 0.927 106 K CB -0.727 31.772 32.500 -0.003 0.000 0.714 106 K HN 0.838 nan 8.250 nan 0.000 0.447 107 G N -0.423 108.395 108.800 0.031 0.000 2.498 107 G HA2 -0.177 3.768 3.960 -0.024 0.000 0.219 107 G HA3 -0.177 3.768 3.960 -0.024 0.000 0.219 107 G C 0.773 175.700 174.900 0.044 0.000 1.119 107 G CA 0.948 46.065 45.100 0.029 0.000 0.766 107 G HN 0.355 nan 8.290 nan 0.000 0.552 108 D N -0.306 120.132 120.400 0.063 0.000 2.349 108 D HA 0.091 4.716 4.640 -0.024 0.000 0.214 108 D C 2.499 178.868 176.300 0.115 0.000 1.063 108 D CA -0.165 53.880 54.000 0.075 0.000 0.847 108 D CB 0.492 41.334 40.800 0.070 0.000 0.933 108 D HN 0.121 nan 8.370 nan 0.000 0.513 109 V N 2.006 122.004 119.914 0.141 0.000 2.277 109 V HA -0.242 3.864 4.120 -0.024 0.000 0.253 109 V C -0.563 175.664 176.094 0.223 0.000 1.067 109 V CA 1.950 64.389 62.300 0.231 0.000 1.047 109 V CB -1.396 30.503 31.823 0.126 0.000 0.649 109 V HN 0.191 nan 8.190 nan 0.000 0.447 110 P HA -0.148 nan 4.420 nan 0.000 0.219 110 P C 1.509 178.873 177.300 0.106 0.000 1.146 110 P CA 1.307 64.467 63.100 0.100 0.000 0.808 110 P CB -0.149 31.586 31.700 0.057 0.000 0.779 111 R N -0.899 119.660 120.500 0.098 0.000 2.236 111 R HA 0.132 4.457 4.340 -0.024 0.000 0.208 111 R C 1.950 178.285 176.300 0.059 0.000 1.036 111 R CA 0.999 57.139 56.100 0.066 0.000 1.001 111 R CB -0.418 29.911 30.300 0.048 0.000 0.896 111 R HN 0.161 nan 8.270 nan 0.000 0.464 112 A N 0.746 123.625 122.820 0.098 0.000 2.147 112 A HA 0.165 4.470 4.320 -0.024 0.000 0.211 112 A C 0.870 178.496 177.584 0.070 0.000 1.160 112 A CA -0.130 51.914 52.037 0.012 0.000 0.781 112 A CB 0.137 19.046 19.000 -0.151 0.000 0.842 112 A HN 0.074 nan 8.150 nan 0.000 0.475 113 L N 0.652 121.992 121.223 0.195 0.000 2.483 113 L HA 0.054 4.380 4.340 -0.024 0.000 0.276 113 L C 0.283 177.212 176.870 0.098 0.000 1.213 113 L CA -0.117 54.842 54.840 0.198 0.000 0.843 113 L CB 0.037 42.203 42.059 0.178 0.000 1.107 113 L HN 0.468 nan 8.230 nan 0.000 0.487 114 N N 1.069 119.822 118.700 0.088 0.000 2.800 114 N HA -0.184 4.541 4.740 -0.024 0.000 0.250 114 N C -0.359 175.167 175.510 0.026 0.000 1.078 114 N CA 1.039 54.119 53.050 0.051 0.000 0.804 114 N CB -0.781 37.732 38.487 0.043 0.000 1.135 114 N HN 0.627 nan 8.380 nan 0.000 0.565 115 R N -0.103 120.404 120.500 0.013 0.000 2.854 115 R HA 0.591 4.916 4.340 -0.024 0.000 0.271 115 R C 0.464 176.741 176.300 -0.038 0.000 0.994 115 R CA -0.912 55.178 56.100 -0.016 0.000 0.945 115 R CB 1.472 31.756 30.300 -0.027 0.000 1.194 115 R HN -0.050 nan 8.270 nan 0.000 0.476 116 L N 1.172 122.369 121.223 -0.043 0.000 2.482 116 L HA 0.407 4.733 4.340 -0.024 0.000 0.273 116 L C 0.370 177.184 176.870 -0.093 0.000 1.228 116 L CA 0.097 54.904 54.840 -0.056 0.000 0.827 116 L CB 0.444 42.475 42.059 -0.046 0.000 1.099 116 L HN 0.756 nan 8.230 nan 0.000 0.494 117 A N 0.828 123.585 122.820 -0.104 0.000 2.593 117 A HA 0.792 5.097 4.320 -0.024 0.000 0.290 117 A C -0.927 176.586 177.584 -0.118 0.000 1.126 117 A CA -0.490 51.462 52.037 -0.142 0.000 0.695 117 A CB 1.909 20.779 19.000 -0.216 0.000 1.290 117 A HN 0.546 nan 8.150 nan 0.000 0.414 118 T N 1.255 115.731 114.554 -0.129 0.000 2.841 118 T HA 0.478 4.813 4.350 -0.024 0.000 0.285 118 T C -0.879 173.747 174.700 -0.124 0.000 0.991 118 T CA -0.267 61.767 62.100 -0.111 0.000 0.966 118 T CB 1.076 69.885 68.868 -0.098 0.000 0.962 118 T HN 0.743 nan 8.240 nan 0.000 0.438 119 L N 5.332 126.481 121.223 -0.122 0.000 2.315 119 L HA 0.477 4.803 4.340 -0.024 0.000 0.283 119 L C -0.669 176.133 176.870 -0.115 0.000 1.089 119 L CA -0.036 54.723 54.840 -0.136 0.000 0.833 119 L CB 0.273 42.212 42.059 -0.201 0.000 1.170 119 L HN 0.436 nan 8.230 nan 0.000 0.442 120 V N 5.954 125.809 119.914 -0.098 0.000 2.318 120 V HA 0.578 4.683 4.120 -0.024 0.000 0.271 120 V C 0.383 176.443 176.094 -0.055 0.000 1.030 120 V CA -0.081 62.173 62.300 -0.077 0.000 0.844 120 V CB 0.564 32.339 31.823 -0.080 0.000 1.015 120 V HN 0.972 nan 8.190 nan 0.000 0.460 121 T N 3.034 117.559 114.554 -0.048 0.000 2.618 121 T HA 0.743 5.078 4.350 -0.024 0.000 0.293 121 T C -0.474 174.221 174.700 -0.008 0.000 1.093 121 T CA 0.308 62.395 62.100 -0.022 0.000 1.061 121 T CB 2.212 71.056 68.868 -0.040 0.000 1.498 121 T HN 0.819 nan 8.240 nan 0.000 0.494 122 T N -1.190 113.372 114.554 0.014 0.000 2.883 122 T HA 0.724 5.059 4.350 -0.024 0.000 0.296 122 T C -1.447 173.271 174.700 0.029 0.000 1.117 122 T CA -0.603 61.506 62.100 0.015 0.000 1.006 122 T CB 1.315 70.195 68.868 0.019 0.000 1.191 122 T HN 0.439 nan 8.240 nan 0.000 0.508 123 V N 3.284 123.212 119.914 0.022 0.000 2.357 123 V HA 0.450 4.555 4.120 -0.024 0.000 0.284 123 V C 0.649 176.758 176.094 0.025 0.000 1.018 123 V CA -0.693 61.629 62.300 0.036 0.000 0.841 123 V CB 0.439 32.281 31.823 0.032 0.000 0.991 123 V HN 1.138 nan 8.190 nan 0.000 0.437 124 N N 4.157 122.880 118.700 0.039 0.000 2.702 124 N HA -0.241 4.485 4.740 -0.024 0.000 0.255 124 N C 1.168 176.647 175.510 -0.052 0.000 0.983 124 N CA 1.857 54.905 53.050 -0.004 0.000 0.768 124 N CB -0.930 37.551 38.487 -0.011 0.000 0.918 124 N HN 1.447 nan 8.380 nan 0.000 0.540 125 G N -2.563 106.221 108.800 -0.027 0.000 2.217 125 G HA2 -0.271 3.674 3.960 -0.024 0.000 0.246 125 G HA3 -0.271 3.674 3.960 -0.024 0.000 0.246 125 G C 0.276 175.160 174.900 -0.026 0.000 0.990 125 G CA 0.387 45.463 45.100 -0.040 0.000 0.627 125 G HN 0.627 nan 8.290 nan 0.000 0.522 126 T N 4.278 118.821 114.554 -0.019 0.000 2.727 126 T HA 0.499 4.835 4.350 -0.024 0.000 0.295 126 T C -2.230 172.464 174.700 -0.011 0.000 0.915 126 T CA -0.452 61.639 62.100 -0.015 0.000 1.066 126 T CB 1.662 70.523 68.868 -0.012 0.000 0.891 126 T HN 0.165 nan 8.240 nan 0.000 0.516 127 P HA 0.358 nan 4.420 nan 0.000 0.276 127 P C -0.592 176.696 177.300 -0.020 0.000 1.230 127 P CA -0.218 62.873 63.100 -0.015 0.000 0.776 127 P CB 0.533 32.223 31.700 -0.016 0.000 0.888 128 M N 2.291 121.876 119.600 -0.025 0.000 2.501 128 M HA 0.412 4.877 4.480 -0.024 0.000 0.293 128 M C -0.941 175.332 176.300 -0.046 0.000 1.192 128 M CA -0.595 54.685 55.300 -0.033 0.000 0.886 128 M CB 2.273 34.854 32.600 -0.032 0.000 1.710 128 M HN 0.061 nan 8.290 nan 0.000 0.457 129 L N 4.197 125.392 121.223 -0.048 0.000 2.298 129 L HA 0.588 4.914 4.340 -0.024 0.000 0.284 129 L C -1.029 175.804 176.870 -0.061 0.000 1.013 129 L CA -0.729 54.076 54.840 -0.058 0.000 0.824 129 L CB 1.239 43.266 42.059 -0.052 0.000 1.221 129 L HN 0.517 nan 8.230 nan 0.000 0.418 130 I N 2.128 122.651 120.570 -0.078 0.000 2.389 130 I HA 0.257 4.412 4.170 -0.024 0.000 0.288 130 I C 0.335 176.406 176.117 -0.077 0.000 0.999 130 I CA -0.265 60.988 61.300 -0.079 0.000 1.129 130 I CB 1.648 39.584 38.000 -0.107 0.000 1.288 130 I HN 0.491 nan 8.210 nan 0.000 0.444 131 S N 6.027 121.692 115.700 -0.059 0.000 2.531 131 S HA 0.229 4.684 4.470 -0.024 0.000 0.279 131 S C 0.126 174.696 174.600 -0.050 0.000 1.305 131 S CA -0.388 57.779 58.200 -0.054 0.000 1.058 131 S CB 0.652 63.827 63.200 -0.041 0.000 0.899 131 S HN 0.429 nan 8.310 nan 0.000 0.493 132 E N 1.268 121.436 120.200 -0.053 0.000 2.199 132 E HA 0.457 4.792 4.350 -0.024 0.000 0.269 132 E C 0.498 177.080 176.600 -0.029 0.000 0.899 132 E CA -0.750 55.627 56.400 -0.038 0.000 0.772 132 E CB 1.709 31.381 29.700 -0.046 0.000 1.155 132 E HN 0.653 nan 8.360 nan 0.000 0.408 133 G N 2.655 111.449 108.800 -0.010 0.000 2.683 133 G HA2 0.166 4.112 3.960 -0.024 0.000 0.260 133 G HA3 0.166 4.112 3.960 -0.024 0.000 0.260 133 G C -2.352 172.549 174.900 0.001 0.000 1.238 133 G CA -0.915 44.183 45.100 -0.003 0.000 0.934 133 G HN 0.250 nan 8.290 nan 0.000 0.534 134 P HA 0.056 nan 4.420 nan 0.000 0.262 134 P C -0.039 177.287 177.300 0.043 0.000 1.182 134 P CA 0.280 63.389 63.100 0.016 0.000 0.761 134 P CB 0.390 32.102 31.700 0.020 0.000 0.795 135 L N 4.022 125.278 121.223 0.055 0.000 2.397 135 L HA 0.250 4.575 4.340 -0.024 0.000 0.271 135 L C 1.066 178.048 176.870 0.186 0.000 1.148 135 L CA -0.079 54.841 54.840 0.132 0.000 0.825 135 L CB 0.327 42.464 42.059 0.130 0.000 1.117 135 L HN 0.261 nan 8.230 nan 0.000 0.456 136 K N 2.886 123.408 120.400 0.204 0.000 2.295 136 K HA 0.587 4.893 4.320 -0.024 0.000 0.239 136 K C -0.861 175.842 176.600 0.172 0.000 0.991 136 K CA -0.998 55.387 56.287 0.163 0.000 0.845 136 K CB 2.247 34.801 32.500 0.090 0.000 1.197 136 K HN 0.348 nan 8.250 nan 0.000 0.441 137 M N 1.829 121.443 119.600 0.024 0.000 2.167 137 M HA 0.234 4.699 4.480 -0.024 0.000 0.333 137 M C -0.935 175.301 176.300 -0.107 0.000 1.030 137 M CA -0.016 55.186 55.300 -0.163 0.000 0.963 137 M CB 1.207 33.600 32.600 -0.344 0.000 1.589 137 M HN 0.238 nan 8.290 nan 0.000 0.431 138 E N 3.567 123.706 120.200 -0.102 0.000 2.134 138 E HA 0.182 4.517 4.350 -0.024 0.000 0.278 138 E C 0.174 176.721 176.600 -0.088 0.000 0.959 138 E CA -0.208 56.155 56.400 -0.060 0.000 0.783 138 E CB 1.193 30.885 29.700 -0.014 0.000 1.095 138 E HN 0.656 nan 8.360 nan 0.000 0.399 139 E N 1.899 122.056 120.200 -0.072 0.000 2.153 139 E HA -0.102 4.234 4.350 -0.024 0.000 0.194 139 E C -0.068 176.503 176.600 -0.048 0.000 0.988 139 E CA 1.217 57.574 56.400 -0.072 0.000 0.811 139 E CB 0.251 29.918 29.700 -0.055 0.000 0.746 139 E HN 0.256 nan 8.360 nan 0.000 0.466 140 K N -0.321 120.064 120.400 -0.025 0.000 2.541 140 K HA 0.552 4.857 4.320 -0.024 0.000 0.250 140 K C -1.371 175.241 176.600 0.019 0.000 0.950 140 K CA -0.330 55.956 56.287 -0.002 0.000 0.805 140 K CB 2.436 34.935 32.500 -0.001 0.000 1.166 140 K HN -0.053 nan 8.250 nan 0.000 0.430 141 A N 2.165 125.015 122.820 0.051 0.000 2.342 141 A HA 0.681 4.986 4.320 -0.024 0.000 0.323 141 A C -0.658 177.000 177.584 0.123 0.000 1.125 141 A CA -0.529 51.568 52.037 0.099 0.000 0.785 141 A CB 1.222 20.303 19.000 0.136 0.000 1.221 141 A HN 0.541 nan 8.150 nan 0.000 0.463 142 T N 2.254 116.872 114.554 0.106 0.000 2.829 142 T HA 0.682 5.018 4.350 -0.024 0.000 0.280 142 T C -0.953 173.818 174.700 0.118 0.000 0.999 142 T CA -0.095 62.015 62.100 0.017 0.000 0.983 142 T CB 0.720 69.573 68.868 -0.024 0.000 0.968 142 T HN 0.685 nan 8.240 nan 0.000 0.446 143 Y N -0.522 119.771 120.300 -0.010 0.000 2.625 143 Y HA 0.797 5.332 4.550 -0.025 0.000 0.338 143 Y C -1.186 174.687 175.900 -0.045 0.000 1.123 143 Y CA -1.628 56.457 58.100 -0.026 0.000 1.046 143 Y CB 0.940 39.382 38.460 -0.031 0.000 1.299 143 Y HN 0.433 nan 8.280 nan 0.000 0.464 144 V N 2.987 122.963 119.914 0.104 0.000 2.370 144 V HA 0.298 4.403 4.120 -0.024 0.000 0.283 144 V C -0.840 175.282 176.094 0.047 0.000 1.023 144 V CA -0.286 62.015 62.300 0.003 0.000 0.857 144 V CB 0.677 32.488 31.823 -0.019 0.000 0.985 144 V HN 0.977 nan 8.190 nan 0.000 0.443 145 H N 6.722 125.710 119.070 -0.137 0.000 2.519 145 H HA 0.379 4.920 4.556 -0.025 0.000 0.316 145 H C -0.436 174.819 175.328 -0.122 0.000 1.065 145 H CA -0.716 55.239 56.048 -0.155 0.000 1.264 145 H CB 1.227 30.830 29.762 -0.265 0.000 1.413 145 H HN 0.672 nan 8.280 nan 0.000 0.465 146 K N 5.569 125.661 120.400 -0.512 0.000 2.262 146 K HA 0.185 4.491 4.320 -0.024 0.000 0.282 146 K C -0.356 175.890 176.600 -0.590 0.000 1.066 146 K CA -0.606 55.437 56.287 -0.408 0.000 0.901 146 K CB 0.723 33.107 32.500 -0.195 0.000 1.089 146 K HN 0.593 nan 8.250 nan 0.000 0.476 147 K N 2.128 122.303 120.400 -0.374 0.000 2.140 147 K HA 0.097 4.402 4.320 -0.024 0.000 0.237 147 K C 0.982 177.547 176.600 -0.059 0.000 1.045 147 K CA -0.715 55.473 56.287 -0.165 0.000 0.896 147 K CB 0.359 32.852 32.500 -0.013 0.000 1.122 147 K HN 0.501 nan 8.250 nan 0.000 0.503 148 N N 1.657 120.375 118.700 0.030 0.000 2.223 148 N HA -0.158 4.567 4.740 -0.024 0.000 0.185 148 N C 0.956 176.479 175.510 0.023 0.000 1.016 148 N CA 1.459 54.533 53.050 0.040 0.000 0.863 148 N CB -0.365 38.166 38.487 0.073 0.000 0.983 148 N HN 0.586 nan 8.380 nan 0.000 0.429 149 D N -1.233 119.179 120.400 0.021 0.000 2.312 149 D HA 0.044 4.670 4.640 -0.024 0.000 0.211 149 D C 1.368 177.667 176.300 -0.002 0.000 0.964 149 D CA 1.135 55.144 54.000 0.014 0.000 0.877 149 D CB -0.324 40.488 40.800 0.020 0.000 0.924 149 D HN 0.278 nan 8.370 nan 0.000 0.515 150 G N -0.393 108.395 108.800 -0.019 0.000 2.253 150 G HA2 -0.224 3.721 3.960 -0.024 0.000 0.209 150 G HA3 -0.224 3.721 3.960 -0.024 0.000 0.209 150 G C 0.528 175.401 174.900 -0.045 0.000 0.997 150 G CA 0.216 45.298 45.100 -0.030 0.000 0.640 150 G HN 0.773 nan 8.290 nan 0.000 0.496 151 T N 0.549 115.078 114.554 -0.042 0.000 2.898 151 T HA 0.562 4.898 4.350 -0.024 0.000 0.301 151 T C 0.393 175.041 174.700 -0.086 0.000 1.049 151 T CA 0.850 62.920 62.100 -0.050 0.000 1.095 151 T CB 1.626 70.475 68.868 -0.032 0.000 0.976 151 T HN 1.305 nan 8.240 nan 0.000 0.539 152 T N -0.820 113.681 114.554 -0.088 0.000 2.856 152 T HA 0.666 5.001 4.350 -0.024 0.000 0.283 152 T C -0.039 174.587 174.700 -0.123 0.000 1.008 152 T CA -0.780 61.249 62.100 -0.119 0.000 0.997 152 T CB 1.259 70.069 68.868 -0.096 0.000 0.992 152 T HN 1.174 nan 8.240 nan 0.000 0.454 153 V N -0.900 118.916 119.914 -0.162 0.000 2.864 153 V HA 0.700 4.806 4.120 -0.024 0.000 0.314 153 V C -1.124 174.838 176.094 -0.220 0.000 1.073 153 V CA -1.059 61.115 62.300 -0.210 0.000 0.956 153 V CB 1.973 33.594 31.823 -0.338 0.000 1.023 153 V HN 0.890 nan 8.190 nan 0.000 0.435 154 D N 3.483 123.751 120.400 -0.221 0.000 2.232 154 D HA 0.645 5.270 4.640 -0.024 0.000 0.242 154 D C -0.500 175.613 176.300 -0.312 0.000 1.093 154 D CA 0.142 54.007 54.000 -0.226 0.000 0.845 154 D CB 2.069 42.776 40.800 -0.156 0.000 1.124 154 D HN 0.553 nan 8.370 nan 0.000 0.467 155 L N 1.196 122.161 121.223 -0.430 0.000 2.354 155 L HA 0.557 4.882 4.340 -0.024 0.000 0.269 155 L C 0.023 176.631 176.870 -0.437 0.000 1.005 155 L CA -0.633 53.927 54.840 -0.466 0.000 0.819 155 L CB 2.276 44.010 42.059 -0.541 0.000 1.311 155 L HN 0.159 nan 8.230 nan 0.000 0.423 156 T N 1.680 116.160 114.554 -0.123 0.000 2.991 156 T HA 0.569 4.904 4.350 -0.024 0.000 0.303 156 T C -0.600 174.195 174.700 0.159 0.000 1.015 156 T CA -0.533 61.559 62.100 -0.012 0.000 1.007 156 T CB 2.145 71.002 68.868 -0.017 0.000 1.034 156 T HN 0.449 nan 8.240 nan 0.000 0.446 157 V N -0.360 119.624 119.914 0.117 0.000 3.074 157 V HA 0.726 4.832 4.120 -0.024 0.000 0.314 157 V C -0.818 175.293 176.094 0.028 0.000 1.117 157 V CA -1.120 61.226 62.300 0.077 0.000 1.014 157 V CB 2.094 33.943 31.823 0.043 0.000 1.057 157 V HN 0.711 nan 8.190 nan 0.000 0.438 158 D N 1.265 121.658 120.400 -0.012 0.000 2.256 158 D HA 0.344 4.969 4.640 -0.024 0.000 0.250 158 D C -0.438 175.816 176.300 -0.076 0.000 1.093 158 D CA 0.362 54.337 54.000 -0.041 0.000 0.882 158 D CB 1.214 41.986 40.800 -0.048 0.000 1.185 158 D HN 0.802 nan 8.370 nan 0.000 0.437 159 Q N -0.372 119.364 119.800 -0.107 0.000 2.420 159 Q HA -0.115 4.211 4.340 -0.024 0.000 0.359 159 Q C -1.290 174.576 176.000 -0.223 0.000 1.403 159 Q CA 0.324 56.009 55.803 -0.196 0.000 0.982 159 Q CB -0.950 27.660 28.738 -0.214 0.000 1.137 159 Q HN 0.521 nan 8.270 nan 0.000 0.317 160 A N 1.801 124.503 122.820 -0.197 0.000 2.343 160 A HA 0.686 4.991 4.320 -0.024 0.000 0.316 160 A C -0.936 176.561 177.584 -0.146 0.000 1.104 160 A CA -0.663 51.297 52.037 -0.129 0.000 0.768 160 A CB 0.777 19.779 19.000 0.004 0.000 1.213 160 A HN 0.421 nan 8.150 nan 0.000 0.456 161 W N 1.463 122.773 121.300 0.016 0.000 2.190 161 W HA 0.524 5.169 4.660 -0.025 0.000 0.330 161 W C 0.857 177.387 176.519 0.019 0.000 1.299 161 W CA 0.196 57.551 57.345 0.017 0.000 1.215 161 W CB 0.647 30.118 29.460 0.018 0.000 1.147 161 W HN 0.530 nan 8.180 nan 0.000 0.563 162 R N 1.993 122.652 120.500 0.264 0.000 2.513 162 R HA 0.654 4.979 4.340 -0.024 0.000 0.301 162 R C -0.136 176.254 176.300 0.149 0.000 0.968 162 R CA -0.739 55.458 56.100 0.162 0.000 0.872 162 R CB 1.727 32.090 30.300 0.105 0.000 1.177 162 R HN 0.692 nan 8.270 nan 0.000 0.444 163 G N 1.761 110.628 108.800 0.111 0.000 2.667 163 G HA2 0.237 4.182 3.960 -0.024 0.000 0.298 163 G HA3 0.237 4.182 3.960 -0.024 0.000 0.298 163 G C -1.397 173.534 174.900 0.051 0.000 1.377 163 G CA -0.691 44.452 45.100 0.072 0.000 0.964 163 G HN 0.391 nan 8.290 nan 0.000 0.493 164 K N 0.432 120.853 120.400 0.035 0.000 2.416 164 K HA 0.533 4.838 4.320 -0.024 0.000 0.283 164 K C 0.327 176.935 176.600 0.015 0.000 1.037 164 K CA 0.535 56.837 56.287 0.026 0.000 0.995 164 K CB 0.386 32.897 32.500 0.019 0.000 0.938 164 K HN 0.923 nan 8.250 nan 0.000 0.475 165 G N 2.654 111.464 108.800 0.016 0.000 2.368 165 G HA2 0.134 4.079 3.960 -0.024 0.000 0.293 165 G HA3 0.134 4.079 3.960 -0.024 0.000 0.293 165 G C -1.823 173.081 174.900 0.007 0.000 1.467 165 G CA -0.744 44.357 45.100 0.002 0.000 0.804 165 G HN 0.464 nan 8.290 nan 0.000 0.535 166 E N 0.160 120.356 120.200 -0.006 0.000 2.092 166 E HA 0.546 4.881 4.350 -0.024 0.000 0.271 166 E C 0.320 176.914 176.600 -0.011 0.000 0.919 166 E CA -0.395 56.005 56.400 -0.000 0.000 0.760 166 E CB 1.655 31.353 29.700 -0.002 0.000 1.106 166 E HN 0.770 nan 8.360 nan 0.000 0.408 167 G N 2.169 110.976 108.800 0.012 0.000 2.509 167 G HA2 0.728 4.673 3.960 -0.024 0.000 0.328 167 G HA3 0.728 4.673 3.960 -0.024 0.000 0.328 167 G C -0.558 174.364 174.900 0.037 0.000 1.194 167 G CA -0.509 44.599 45.100 0.013 0.000 0.967 167 G HN 0.324 nan 8.290 nan 0.000 0.488 168 L N 0.007 121.256 121.223 0.044 0.000 2.350 168 L HA 0.424 4.749 4.340 -0.024 0.000 0.260 168 L C -2.299 174.622 176.870 0.085 0.000 1.015 168 L CA -2.046 52.826 54.840 0.054 0.000 0.821 168 L CB 2.684 44.764 42.059 0.035 0.000 1.370 168 L HN 0.290 nan 8.230 nan 0.000 0.416 169 P HA 0.116 nan 4.420 nan 0.000 0.265 169 P C 0.660 178.027 177.300 0.111 0.000 1.187 169 P CA 0.788 63.949 63.100 0.100 0.000 0.766 169 P CB 0.602 32.352 31.700 0.083 0.000 0.820 170 G N 1.769 110.654 108.800 0.143 0.000 2.217 170 G HA2 -0.338 3.607 3.960 -0.024 0.000 0.246 170 G HA3 -0.338 3.607 3.960 -0.024 0.000 0.246 170 G C 0.942 175.930 174.900 0.147 0.000 0.990 170 G CA 0.343 45.532 45.100 0.149 0.000 0.627 170 G HN 0.478 nan 8.290 nan 0.000 0.522 171 M N 0.918 120.609 119.600 0.151 0.000 2.492 171 M HA 0.086 4.552 4.480 -0.024 0.000 0.262 171 M C 1.954 178.408 176.300 0.255 0.000 1.090 171 M CA 0.868 56.252 55.300 0.140 0.000 1.110 171 M CB -0.294 32.336 32.600 0.051 0.000 1.407 171 M HN 0.633 nan 8.290 nan 0.000 0.470 172 C N 0.646 120.130 119.300 0.307 0.000 2.641 172 C HA 0.421 4.866 4.460 -0.024 0.000 0.412 172 C C 1.757 176.844 174.990 0.161 0.000 1.312 172 C CA -0.306 58.862 59.018 0.249 0.000 1.838 172 C CB -0.793 27.057 27.740 0.183 0.000 2.682 172 C HN 0.896 nan 8.230 nan 0.000 0.627 173 G N 1.630 110.501 108.800 0.118 0.000 2.241 173 G HA2 0.023 3.969 3.960 -0.024 0.000 0.244 173 G HA3 0.023 3.969 3.960 -0.024 0.000 0.244 173 G C 0.543 175.500 174.900 0.096 0.000 0.998 173 G CA 0.351 45.498 45.100 0.078 0.000 0.621 173 G HN 1.678 nan 8.290 nan 0.000 0.519 174 G N 0.143 109.010 108.800 0.112 0.000 2.667 174 G HA2 0.648 4.593 3.960 -0.024 0.000 0.250 174 G HA3 0.648 4.593 3.960 -0.024 0.000 0.250 174 G C 0.274 175.213 174.900 0.064 0.000 1.212 174 G CA 0.625 45.765 45.100 0.066 0.000 0.874 174 G HN 1.596 nan 8.290 nan 0.000 0.561 175 A N -0.107 122.718 122.820 0.008 0.000 2.304 175 A HA 0.578 4.884 4.320 -0.024 0.000 0.323 175 A C -0.473 177.065 177.584 -0.077 0.000 1.195 175 A CA -0.572 51.449 52.037 -0.026 0.000 0.826 175 A CB 1.343 20.294 19.000 -0.081 0.000 1.184 175 A HN 0.744 nan 8.150 nan 0.000 0.496 176 L N 3.700 124.872 121.223 -0.084 0.000 2.313 176 L HA 0.485 4.811 4.340 -0.024 0.000 0.282 176 L C -0.524 176.206 176.870 -0.233 0.000 1.092 176 L CA 0.411 55.157 54.840 -0.156 0.000 0.831 176 L CB 0.993 42.945 42.059 -0.178 0.000 1.159 176 L HN 0.397 nan 8.230 nan 0.000 0.442 177 V N 4.723 124.505 119.914 -0.220 0.000 2.409 177 V HA 0.375 4.480 4.120 -0.024 0.000 0.291 177 V C 0.306 176.268 176.094 -0.220 0.000 1.020 177 V CA -0.634 61.534 62.300 -0.220 0.000 0.848 177 V CB 1.537 33.254 31.823 -0.176 0.000 0.990 177 V HN 0.870 nan 8.190 nan 0.000 0.430 178 S N 2.952 118.511 115.700 -0.235 0.000 2.562 178 S HA 0.061 4.516 4.470 -0.024 0.000 0.281 178 S C 1.511 176.027 174.600 -0.140 0.000 1.333 178 S CA 0.194 58.266 58.200 -0.212 0.000 1.052 178 S CB 0.931 64.010 63.200 -0.202 0.000 0.884 178 S HN 1.109 nan 8.310 nan 0.000 0.506 179 S N 3.484 119.112 115.700 -0.119 0.000 2.561 179 S HA 0.004 4.459 4.470 -0.024 0.000 0.225 179 S C 0.636 175.198 174.600 -0.064 0.000 0.977 179 S CA -0.043 58.107 58.200 -0.083 0.000 0.926 179 S CB -0.394 62.764 63.200 -0.071 0.000 0.769 179 S HN 0.702 nan 8.310 nan 0.000 0.533 180 N N 2.459 121.119 118.700 -0.067 0.000 2.399 180 N HA 0.145 4.870 4.740 -0.024 0.000 0.259 180 N C 0.667 176.156 175.510 -0.034 0.000 1.160 180 N CA 0.073 53.097 53.050 -0.043 0.000 0.946 180 N CB 0.640 39.104 38.487 -0.038 0.000 1.156 180 N HN 0.486 nan 8.380 nan 0.000 0.489 181 Q N 1.041 120.826 119.800 -0.026 0.000 2.369 181 Q HA -0.087 4.238 4.340 -0.024 0.000 0.206 181 Q C 1.516 177.511 176.000 -0.008 0.000 0.963 181 Q CA 1.068 56.860 55.803 -0.018 0.000 0.894 181 Q CB 0.131 28.859 28.738 -0.016 0.000 0.965 181 Q HN 0.756 nan 8.270 nan 0.000 0.475 182 S N 0.636 116.332 115.700 -0.006 0.000 2.489 182 S HA -0.038 4.418 4.470 -0.024 0.000 0.228 182 S C 1.523 176.127 174.600 0.006 0.000 0.995 182 S CA 0.268 58.468 58.200 0.001 0.000 0.934 182 S CB -0.317 62.884 63.200 0.002 0.000 0.771 182 S HN 0.508 nan 8.310 nan 0.000 0.522 183 I N -2.199 118.373 120.570 0.003 0.000 3.816 183 I HA 0.481 4.636 4.170 -0.024 0.000 0.334 183 I C -0.292 175.833 176.117 0.012 0.000 1.551 183 I CA -0.752 60.554 61.300 0.011 0.000 1.153 183 I CB -0.452 37.556 38.000 0.014 0.000 1.197 183 I HN -0.052 nan 8.210 nan 0.000 0.439 184 Q N 1.368 121.174 119.800 0.011 0.000 2.457 184 Q HA -0.274 4.051 4.340 -0.024 0.000 0.283 184 Q C -0.049 175.955 176.000 0.008 0.000 1.234 184 Q CA 1.208 57.025 55.803 0.022 0.000 0.877 184 Q CB -2.666 26.104 28.738 0.054 0.000 1.250 184 Q HN 0.944 nan 8.270 nan 0.000 0.481 185 N N -2.511 116.174 118.700 -0.024 0.000 2.725 185 N HA -0.205 4.520 4.740 -0.024 0.000 0.251 185 N C -0.181 175.285 175.510 -0.074 0.000 1.031 185 N CA 0.495 53.510 53.050 -0.059 0.000 0.720 185 N CB -0.790 37.658 38.487 -0.065 0.000 0.930 185 N HN 0.753 nan 8.380 nan 0.000 0.543 186 A N 0.144 122.930 122.820 -0.057 0.000 2.561 186 A HA 0.246 4.551 4.320 -0.024 0.000 0.234 186 A C 0.745 178.234 177.584 -0.158 0.000 1.055 186 A CA 0.051 52.053 52.037 -0.058 0.000 0.756 186 A CB 0.213 19.206 19.000 -0.012 0.000 0.986 186 A HN 0.409 nan 8.150 nan 0.000 0.505 187 I N 2.414 122.836 120.570 -0.246 0.000 2.517 187 I HA -0.025 4.130 4.170 -0.024 0.000 0.285 187 I C 0.911 176.855 176.117 -0.288 0.000 1.106 187 I CA 0.183 61.222 61.300 -0.435 0.000 1.402 187 I CB 0.454 37.875 38.000 -0.965 0.000 1.399 187 I HN 0.625 nan 8.210 nan 0.000 0.535 188 L N 5.868 126.953 121.223 -0.230 0.000 2.463 188 L HA 0.388 4.713 4.340 -0.024 0.000 0.219 188 L C 1.076 178.083 176.870 0.227 0.000 1.088 188 L CA 0.191 54.971 54.840 -0.100 0.000 0.849 188 L CB -0.255 41.377 42.059 -0.711 0.000 1.012 188 L HN 0.913 nan 8.230 nan 0.000 0.468 189 G N -0.141 108.742 108.800 0.138 0.000 2.351 189 G HA2 0.205 4.151 3.960 -0.024 0.000 0.279 189 G HA3 0.205 4.151 3.960 -0.024 0.000 0.279 189 G C -1.861 173.153 174.900 0.189 0.000 1.297 189 G CA -0.752 44.516 45.100 0.279 0.000 0.886 189 G HN -0.206 nan 8.290 nan 0.000 0.493 190 I N 0.880 121.565 120.570 0.192 0.000 2.466 190 I HA 0.329 4.485 4.170 -0.024 0.000 0.289 190 I C -0.096 176.103 176.117 0.138 0.000 1.026 190 I CA -0.788 60.601 61.300 0.149 0.000 1.078 190 I CB 1.328 39.402 38.000 0.122 0.000 1.249 190 I HN 0.707 nan 8.210 nan 0.000 0.429 191 H N 5.673 124.765 119.070 0.037 0.000 3.004 191 H HA 0.226 4.767 4.556 -0.024 0.000 0.316 191 H C 0.667 176.002 175.328 0.011 0.000 1.014 191 H CA 0.400 56.459 56.048 0.018 0.000 1.454 191 H CB 0.954 30.723 29.762 0.011 0.000 1.472 191 H HN 0.382 nan 8.280 nan 0.000 0.571 192 V N 1.625 121.249 119.914 -0.484 0.000 3.539 192 V HA 0.645 4.750 4.120 -0.024 0.000 0.262 192 V C 0.571 176.308 176.094 -0.596 0.000 1.381 192 V CA 0.397 62.481 62.300 -0.360 0.000 1.060 192 V CB -0.376 31.306 31.823 -0.235 0.000 0.842 192 V HN 0.813 nan 8.190 nan 0.000 0.445 193 A N -0.733 121.583 122.820 -0.840 0.000 2.605 193 A HA 0.908 5.214 4.320 -0.024 0.000 0.294 193 A C -0.397 176.999 177.584 -0.313 0.000 1.062 193 A CA 0.027 51.715 52.037 -0.582 0.000 0.682 193 A CB 1.235 19.760 19.000 -0.791 0.000 1.278 193 A HN 1.294 nan 8.150 nan 0.000 0.410 194 G N -1.041 107.712 108.800 -0.078 0.000 2.690 194 G HA2 0.977 4.923 3.960 -0.024 0.000 0.293 194 G HA3 0.977 4.923 3.960 -0.024 0.000 0.293 194 G C -0.330 174.594 174.900 0.041 0.000 1.399 194 G CA -0.055 45.080 45.100 0.058 0.000 0.890 194 G HN 2.332 nan 8.290 nan 0.000 0.485 195 G N -0.904 107.925 108.800 0.047 0.000 2.368 195 G HA2 0.385 4.331 3.960 -0.024 0.000 0.303 195 G HA3 0.385 4.331 3.960 -0.024 0.000 0.303 195 G C -0.087 174.834 174.900 0.035 0.000 1.590 195 G CA -0.091 45.032 45.100 0.038 0.000 0.938 195 G HN 1.399 nan 8.290 nan 0.000 0.675 196 N N -0.257 118.460 118.700 0.029 0.000 2.716 196 N HA -0.250 4.475 4.740 -0.024 0.000 0.250 196 N C 0.924 176.450 175.510 0.026 0.000 1.033 196 N CA 0.804 53.870 53.050 0.025 0.000 0.727 196 N CB -0.599 37.903 38.487 0.024 0.000 0.950 196 N HN 1.458 nan 8.380 nan 0.000 0.541 197 S N -1.349 114.367 115.700 0.027 0.000 3.561 197 S HA -0.204 4.251 4.470 -0.024 0.000 0.318 197 S C -0.198 174.421 174.600 0.032 0.000 1.181 197 S CA 1.012 59.227 58.200 0.026 0.000 0.916 197 S CB -0.685 62.526 63.200 0.019 0.000 0.966 197 S HN 0.626 nan 8.310 nan 0.000 0.550 198 I N 1.120 121.715 120.570 0.041 0.000 2.608 198 I HA 0.569 4.724 4.170 -0.024 0.000 0.295 198 I C -0.764 175.397 176.117 0.072 0.000 1.049 198 I CA -0.945 60.385 61.300 0.051 0.000 1.063 198 I CB 1.689 39.718 38.000 0.047 0.000 1.248 198 I HN 0.148 nan 8.210 nan 0.000 0.424 199 L N 7.269 128.548 121.223 0.093 0.000 2.341 199 L HA 0.600 4.925 4.340 -0.024 0.000 0.278 199 L C -0.837 176.119 176.870 0.142 0.000 1.005 199 L CA -0.861 54.080 54.840 0.169 0.000 0.818 199 L CB 2.044 44.202 42.059 0.165 0.000 1.259 199 L HN 0.235 nan 8.230 nan 0.000 0.418 200 V N 2.165 122.125 119.914 0.076 0.000 2.487 200 V HA 0.786 4.891 4.120 -0.024 0.000 0.298 200 V C -0.172 175.911 176.094 -0.018 0.000 1.028 200 V CA -0.484 61.823 62.300 0.010 0.000 0.860 200 V CB 1.684 33.447 31.823 -0.100 0.000 0.991 200 V HN 0.841 nan 8.190 nan 0.000 0.427 201 A N 3.904 126.805 122.820 0.134 0.000 2.356 201 A HA 0.790 5.095 4.320 -0.024 0.000 0.310 201 A C -0.534 177.171 177.584 0.203 0.000 1.075 201 A CA -0.887 51.254 52.037 0.174 0.000 0.746 201 A CB 1.447 20.607 19.000 0.266 0.000 1.221 201 A HN 0.762 nan 8.150 nan 0.000 0.443 202 K N 1.813 122.283 120.400 0.116 0.000 2.412 202 K HA 0.269 4.574 4.320 -0.024 0.000 0.281 202 K C -0.264 176.432 176.600 0.159 0.000 1.027 202 K CA -0.235 56.100 56.287 0.080 0.000 0.989 202 K CB 0.184 32.697 32.500 0.021 0.000 0.935 202 K HN 0.673 nan 8.250 nan 0.000 0.475 203 L N 5.616 126.868 121.223 0.048 0.000 2.513 203 L HA 0.184 4.509 4.340 -0.024 0.000 0.272 203 L C -1.206 175.726 176.870 0.103 0.000 1.187 203 L CA 0.492 55.401 54.840 0.115 0.000 0.895 203 L CB 0.445 42.407 42.059 -0.161 0.000 1.147 203 L HN 0.431 nan 8.230 nan 0.000 0.483 204 V N 4.787 124.827 119.914 0.210 0.000 2.444 204 V HA 0.527 4.633 4.120 -0.024 0.000 0.294 204 V C 0.240 176.418 176.094 0.140 0.000 1.022 204 V CA -0.186 62.165 62.300 0.085 0.000 0.850 204 V CB 1.587 33.490 31.823 0.133 0.000 0.992 204 V HN 0.948 nan 8.190 nan 0.000 0.426 205 T N 0.931 115.441 114.554 -0.074 0.000 2.952 205 T HA 0.382 4.717 4.350 -0.024 0.000 0.286 205 T C 0.773 175.354 174.700 -0.198 0.000 1.024 205 T CA -0.563 61.527 62.100 -0.017 0.000 1.029 205 T CB 1.879 70.731 68.868 -0.027 0.000 1.094 205 T HN 0.513 nan 8.240 nan 0.000 0.515 206 Q N 0.026 119.843 119.800 0.029 0.000 2.135 206 Q HA -0.181 4.144 4.340 -0.024 0.000 0.204 206 Q C 1.956 177.934 176.000 -0.036 0.000 0.981 206 Q CA 1.931 57.798 55.803 0.107 0.000 0.856 206 Q CB -0.190 28.649 28.738 0.167 0.000 0.902 206 Q HN 0.769 nan 8.270 nan 0.000 0.425 207 E N 0.188 120.340 120.200 -0.080 0.000 2.204 207 E HA -0.162 4.174 4.350 -0.024 0.000 0.195 207 E C 1.684 178.175 176.600 -0.181 0.000 0.990 207 E CA 1.060 57.405 56.400 -0.092 0.000 0.821 207 E CB -0.055 29.605 29.700 -0.068 0.000 0.750 207 E HN 0.363 nan 8.360 nan 0.000 0.477 208 M N -0.664 118.731 119.600 -0.342 0.000 2.374 208 M HA -0.068 4.397 4.480 -0.024 0.000 0.264 208 M C 0.821 176.845 176.300 -0.459 0.000 1.067 208 M CA 0.881 55.926 55.300 -0.424 0.000 1.103 208 M CB -0.043 32.247 32.600 -0.517 0.000 1.402 208 M HN 0.091 nan 8.290 nan 0.000 0.444 209 F N 0.323 120.145 119.950 -0.212 0.000 2.661 209 F HA -0.063 4.449 4.527 -0.025 0.000 0.298 209 F C 2.164 177.820 175.800 -0.240 0.000 1.137 209 F CA 0.683 58.523 58.000 -0.266 0.000 1.454 209 F CB -0.860 37.973 39.000 -0.279 0.000 1.103 209 F HN 0.193 nan 8.300 nan 0.000 0.577 210 Q N 0.184 119.953 119.800 -0.051 0.000 2.364 210 Q HA -0.167 4.158 4.340 -0.024 0.000 0.209 210 Q C 0.873 176.809 176.000 -0.106 0.000 0.977 210 Q CA 1.189 56.950 55.803 -0.070 0.000 0.885 210 Q CB -0.582 28.119 28.738 -0.060 0.000 0.941 210 Q HN 0.562 nan 8.270 nan 0.000 0.464 211 N N 0.348 118.964 118.700 -0.141 0.000 2.421 211 N HA 0.157 4.882 4.740 -0.024 0.000 0.201 211 N C -0.544 174.818 175.510 -0.245 0.000 1.198 211 N CA -0.143 52.815 53.050 -0.155 0.000 0.838 211 N CB -0.158 38.242 38.487 -0.144 0.000 1.011 211 N HN 0.099 nan 8.380 nan 0.000 0.463 212 I N 0.000 120.386 120.570 -0.306 0.000 2.984 212 I HA 0.000 4.155 4.170 -0.024 0.000 0.288 212 I CA 0.000 60.965 61.300 -0.558 0.000 1.566 212 I CB 0.000 37.766 38.000 -0.391 0.000 1.214 212 I HN 0.000 nan 8.210 nan 0.000 0.494