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 1qa7_1_B DATA FIRST_RESID 1 DATA SEQUENCE STLEIAGLVR KNLVQFGVGE KNGSVRWVMN ALGVKDDWLL VPSHAYKFEK DATA SEQUENCE DYEMMEFYFN RGGTYYSISA GNVVIQSLDV GAQDVVLMKV PTIPKFRDIT DATA SEQUENCE QHFIKKGDVP RALNRLATLV TTVNGTPMLI SEGPLKMEEK ATYVHKKNDG DATA SEQUENCE TTVDLTVDQA WRGKGEGLPG MCGGALVSSN QSIQNAILGI HVAGGNSILV DATA SEQUENCE AKLVTQEMFQ NIDKKIE 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 0.000 174.574 174.600 -0.044 0.000 1.055 1 S CA 0.000 58.182 58.200 -0.030 0.000 1.107 1 S CB 0.000 63.184 63.200 -0.026 0.000 0.593 2 T N 1.283 115.809 114.554 -0.047 0.000 2.746 2 T HA 0.008 4.359 4.350 0.001 0.000 0.267 2 T C 1.732 176.395 174.700 -0.062 0.000 1.039 2 T CA 1.541 63.604 62.100 -0.061 0.000 1.142 2 T CB -0.553 68.279 68.868 -0.059 0.000 0.866 2 T HN 0.471 nan 8.240 nan 0.000 0.444 3 L N 0.669 121.863 121.223 -0.050 0.000 2.042 3 L HA -0.161 4.180 4.340 0.001 0.000 0.210 3 L C 2.800 179.638 176.870 -0.053 0.000 1.076 3 L CA 1.697 56.509 54.840 -0.047 0.000 0.749 3 L CB -0.426 41.612 42.059 -0.036 0.000 0.893 3 L HN 0.412 nan 8.230 nan 0.000 0.432 4 E N 0.172 120.339 120.200 -0.054 0.000 2.085 4 E HA -0.260 4.090 4.350 0.001 0.000 0.194 4 E C 2.100 178.642 176.600 -0.096 0.000 0.994 4 E CA 1.392 57.755 56.400 -0.061 0.000 0.801 4 E CB 0.133 29.803 29.700 -0.049 0.000 0.743 4 E HN 0.348 nan 8.360 nan 0.000 0.453 5 I N 0.897 121.398 120.570 -0.115 0.000 2.617 5 I HA -0.083 4.088 4.170 0.001 0.000 0.256 5 I C 2.441 178.473 176.117 -0.142 0.000 1.167 5 I CA 1.010 62.209 61.300 -0.168 0.000 1.469 5 I CB -1.474 36.424 38.000 -0.170 0.000 1.098 5 I HN 0.176 nan 8.210 nan 0.000 0.436 6 A N 1.209 123.967 122.820 -0.103 0.000 1.902 6 A HA -0.098 4.223 4.320 0.001 0.000 0.217 6 A C 2.502 180.046 177.584 -0.066 0.000 1.181 6 A CA 1.826 53.814 52.037 -0.082 0.000 0.623 6 A CB -1.280 17.681 19.000 -0.065 0.000 0.818 6 A HN 0.405 nan 8.150 nan 0.000 0.443 7 G N -0.327 108.435 108.800 -0.064 0.000 2.422 7 G HA2 -0.138 3.822 3.960 0.001 0.000 0.218 7 G HA3 -0.138 3.822 3.960 0.001 0.000 0.218 7 G C 1.527 176.399 174.900 -0.047 0.000 1.146 7 G CA 1.039 46.111 45.100 -0.046 0.000 0.769 7 G HN 0.444 nan 8.290 nan 0.000 0.547 8 L N 0.070 121.242 121.223 -0.086 0.000 2.109 8 L HA -0.013 4.328 4.340 0.001 0.000 0.207 8 L C 2.936 179.777 176.870 -0.048 0.000 1.086 8 L CA 0.167 54.955 54.840 -0.088 0.000 0.760 8 L CB -0.336 41.601 42.059 -0.204 0.000 0.910 8 L HN 0.068 nan 8.230 nan 0.000 0.437 9 V N -0.149 119.724 119.914 -0.068 0.000 2.343 9 V HA -0.270 3.851 4.120 0.001 0.000 0.247 9 V C 2.678 178.779 176.094 0.011 0.000 1.051 9 V CA 1.656 63.934 62.300 -0.037 0.000 1.036 9 V CB -0.577 31.205 31.823 -0.068 0.000 0.654 9 V HN 0.405 nan 8.190 nan 0.000 0.451 10 R N 0.267 120.770 120.500 0.004 0.000 2.083 10 R HA -0.188 4.153 4.340 0.001 0.000 0.237 10 R C 2.333 178.670 176.300 0.062 0.000 1.137 10 R CA 1.608 57.725 56.100 0.028 0.000 0.951 10 R CB -0.394 29.912 30.300 0.009 0.000 0.851 10 R HN 0.523 nan 8.270 nan 0.000 0.434 11 K N 0.057 120.493 120.400 0.061 0.000 2.280 11 K HA -0.095 4.226 4.320 0.001 0.000 0.202 11 K C 1.149 177.856 176.600 0.177 0.000 1.047 11 K CA 1.132 57.474 56.287 0.092 0.000 0.942 11 K CB -0.042 32.498 32.500 0.068 0.000 0.739 11 K HN 0.128 nan 8.250 nan 0.000 0.457 12 N N -0.076 118.743 118.700 0.198 0.000 2.205 12 N HA 0.046 4.787 4.740 0.001 0.000 0.201 12 N C -0.572 175.090 175.510 0.254 0.000 1.128 12 N CA -0.105 53.143 53.050 0.331 0.000 0.867 12 N CB 0.323 38.908 38.487 0.163 0.000 0.996 12 N HN -0.036 nan 8.380 nan 0.000 0.503 13 L N 1.676 123.006 121.223 0.178 0.000 2.416 13 L HA 0.236 4.576 4.340 0.001 0.000 0.272 13 L C 0.085 177.092 176.870 0.229 0.000 1.161 13 L CA -0.368 54.567 54.840 0.158 0.000 0.845 13 L CB 0.527 42.647 42.059 0.100 0.000 1.119 13 L HN -0.009 nan 8.230 nan 0.000 0.464 14 V N 1.972 122.043 119.914 0.261 0.000 3.155 14 V HA 0.741 4.862 4.120 0.001 0.000 0.313 14 V C -0.700 175.556 176.094 0.269 0.000 1.162 14 V CA -1.016 61.474 62.300 0.316 0.000 1.048 14 V CB 1.930 34.050 31.823 0.496 0.000 1.092 14 V HN 0.687 nan 8.190 nan 0.000 0.447 15 Q N 0.763 120.715 119.800 0.253 0.000 2.306 15 Q HA 0.684 5.025 4.340 0.001 0.000 0.265 15 Q C -1.356 174.888 176.000 0.407 0.000 1.022 15 Q CA -0.229 55.704 55.803 0.217 0.000 0.853 15 Q CB 2.326 31.020 28.738 -0.073 0.000 1.327 15 Q HN 0.776 nan 8.270 nan 0.000 0.449 16 F N 0.403 120.480 119.950 0.211 0.000 2.458 16 F HA 0.820 5.348 4.527 0.001 0.000 0.336 16 F C 0.118 175.995 175.800 0.127 0.000 1.114 16 F CA -0.291 57.720 58.000 0.019 0.000 0.987 16 F CB 1.226 40.156 39.000 -0.117 0.000 1.130 16 F HN 0.507 nan 8.300 nan 0.000 0.458 17 G N 3.477 111.921 108.800 -0.593 0.000 2.730 17 G HA2 0.672 4.632 3.960 0.001 0.000 0.289 17 G HA3 0.672 4.632 3.960 0.001 0.000 0.289 17 G C -2.251 172.235 174.900 -0.689 0.000 1.341 17 G CA -0.884 43.816 45.100 -0.666 0.000 0.932 17 G HN 0.624 nan 8.290 nan 0.000 0.481 18 V N -0.495 119.206 119.914 -0.355 0.000 2.760 18 V HA 0.707 4.828 4.120 0.001 0.000 0.309 18 V C 0.674 176.749 176.094 -0.032 0.000 1.077 18 V CA -0.430 61.831 62.300 -0.065 0.000 0.910 18 V CB 1.952 33.816 31.823 0.067 0.000 1.008 18 V HN 1.123 nan 8.190 nan 0.000 0.424 19 G N 2.691 111.565 108.800 0.123 0.000 2.380 19 G HA2 0.495 4.456 3.960 0.001 0.000 0.262 19 G HA3 0.495 4.456 3.960 0.001 0.000 0.262 19 G C -0.322 174.585 174.900 0.012 0.000 1.243 19 G CA -0.206 44.953 45.100 0.098 0.000 0.865 19 G HN 0.617 nan 8.290 nan 0.000 0.513 20 E N 1.521 121.699 120.200 -0.036 0.000 2.250 20 E HA 0.225 4.576 4.350 0.001 0.000 0.265 20 E C 0.308 176.899 176.600 -0.016 0.000 1.033 20 E CA -0.916 55.468 56.400 -0.026 0.000 0.888 20 E CB 1.509 31.184 29.700 -0.041 0.000 1.151 20 E HN 0.331 nan 8.360 nan 0.000 0.412 21 K N 1.166 121.560 120.400 -0.011 0.000 2.525 21 K HA -0.038 4.283 4.320 0.001 0.000 0.192 21 K C 0.929 177.523 176.600 -0.010 0.000 1.029 21 K CA 0.300 56.583 56.287 -0.007 0.000 1.029 21 K CB -0.130 32.367 32.500 -0.006 0.000 0.814 21 K HN 0.393 nan 8.250 nan 0.000 0.503 22 N N -0.183 118.507 118.700 -0.016 0.000 2.280 22 N HA 0.003 4.744 4.740 0.001 0.000 0.192 22 N C 0.949 176.446 175.510 -0.021 0.000 1.109 22 N CA 0.718 53.758 53.050 -0.016 0.000 0.855 22 N CB 0.484 38.962 38.487 -0.015 0.000 0.974 22 N HN 0.156 nan 8.380 nan 0.000 0.482 23 G N -0.416 108.368 108.800 -0.027 0.000 2.157 23 G HA2 -0.283 3.678 3.960 0.001 0.000 0.239 23 G HA3 -0.283 3.678 3.960 0.001 0.000 0.239 23 G C 0.071 174.930 174.900 -0.068 0.000 0.982 23 G CA 0.407 45.487 45.100 -0.033 0.000 0.650 23 G HN 0.841 nan 8.290 nan 0.000 0.527 24 S N -1.248 114.402 115.700 -0.082 0.000 2.707 24 S HA 0.798 5.268 4.470 0.001 0.000 0.276 24 S C -0.144 174.314 174.600 -0.237 0.000 1.179 24 S CA -0.330 57.791 58.200 -0.131 0.000 0.992 24 S CB 2.704 65.850 63.200 -0.092 0.000 1.030 24 S HN 1.022 nan 8.310 nan 0.000 0.554 25 V N 1.370 121.065 119.914 -0.364 0.000 2.443 25 V HA 0.474 4.595 4.120 0.001 0.000 0.293 25 V C -0.019 175.710 176.094 -0.608 0.000 1.021 25 V CA -0.674 61.248 62.300 -0.630 0.000 0.848 25 V CB 1.267 32.421 31.823 -1.115 0.000 0.998 25 V HN 0.922 nan 8.190 nan 0.000 0.424 26 R N 4.079 124.320 120.500 -0.431 0.000 2.196 26 R HA 0.284 4.624 4.340 0.001 0.000 0.340 26 R C -1.072 175.042 176.300 -0.310 0.000 1.043 26 R CA -0.421 55.520 56.100 -0.265 0.000 0.883 26 R CB 0.499 30.734 30.300 -0.108 0.000 1.078 26 R HN 0.668 nan 8.270 nan 0.000 0.462 27 W N 4.174 125.431 121.300 -0.072 0.000 2.266 27 W HA 0.139 4.799 4.660 0.001 0.000 0.317 27 W C 0.707 177.228 176.519 0.003 0.000 1.310 27 W CA -0.695 56.611 57.345 -0.063 0.000 1.207 27 W CB 1.026 30.439 29.460 -0.078 0.000 1.199 27 W HN 0.340 nan 8.180 nan 0.000 0.544 28 V N 3.355 123.439 119.914 0.284 0.000 2.911 28 V HA 0.229 4.350 4.120 0.001 0.000 0.237 28 V C 0.498 176.696 176.094 0.174 0.000 1.156 28 V CA 0.928 63.351 62.300 0.206 0.000 1.180 28 V CB -0.192 31.759 31.823 0.212 0.000 0.932 28 V HN 0.692 nan 8.190 nan 0.000 0.483 29 M N -2.061 117.662 119.600 0.205 0.000 3.690 29 M HA 0.474 4.955 4.480 0.001 0.000 0.439 29 M C -1.913 174.485 176.300 0.164 0.000 1.893 29 M CA -0.763 54.616 55.300 0.131 0.000 0.849 29 M CB 1.497 34.114 32.600 0.029 0.000 2.989 29 M HN -0.067 nan 8.290 nan 0.000 0.486 30 N N 0.081 118.850 118.700 0.116 0.000 2.525 30 N HA 0.877 5.617 4.740 0.001 0.000 0.288 30 N C -1.383 174.208 175.510 0.135 0.000 1.242 30 N CA -0.302 52.833 53.050 0.142 0.000 0.905 30 N CB 2.198 40.748 38.487 0.105 0.000 1.258 30 N HN 0.740 nan 8.380 nan 0.000 0.551 31 A N 0.149 123.081 122.820 0.186 0.000 2.566 31 A HA 0.689 5.009 4.320 0.001 0.000 0.292 31 A C -1.789 175.879 177.584 0.139 0.000 1.112 31 A CA -0.477 51.662 52.037 0.170 0.000 0.707 31 A CB 1.464 20.652 19.000 0.313 0.000 1.302 31 A HN 0.465 nan 8.150 nan 0.000 0.409 32 L N 0.909 122.176 121.223 0.073 0.000 2.406 32 L HA 0.725 5.066 4.340 0.001 0.000 0.272 32 L C 0.350 177.076 176.870 -0.239 0.000 0.980 32 L CA 0.006 54.840 54.840 -0.010 0.000 0.831 32 L CB 1.451 43.561 42.059 0.084 0.000 1.253 32 L HN 0.989 nan 8.230 nan 0.000 0.406 33 G N 3.243 111.595 108.800 -0.746 0.000 2.378 33 G HA2 0.454 4.415 3.960 0.001 0.000 0.255 33 G HA3 0.454 4.415 3.960 0.001 0.000 0.255 33 G C 0.611 175.100 174.900 -0.684 0.000 1.270 33 G CA 0.092 44.137 45.100 -1.758 0.000 0.876 33 G HN 1.038 nan 8.290 nan 0.000 0.521 34 V N -0.525 119.177 119.914 -0.355 0.000 3.307 34 V HA 0.532 4.653 4.120 0.001 0.000 0.244 34 V C 0.424 176.445 176.094 -0.120 0.000 1.196 34 V CA 1.160 63.358 62.300 -0.171 0.000 1.132 34 V CB -0.533 31.131 31.823 -0.266 0.000 0.875 34 V HN 0.919 nan 8.190 nan 0.000 0.468 35 K N -0.955 119.449 120.400 0.006 0.000 2.653 35 K HA 0.285 4.606 4.320 0.001 0.000 0.274 35 K C -0.795 175.966 176.600 0.268 0.000 0.974 35 K CA 0.066 56.419 56.287 0.110 0.000 0.868 35 K CB 1.206 33.688 32.500 -0.030 0.000 1.408 35 K HN 0.010 nan 8.250 nan 0.000 0.397 36 D N 1.083 121.626 120.400 0.238 0.000 3.771 36 D HA -0.240 4.401 4.640 0.001 0.000 0.145 36 D C 0.083 176.532 176.300 0.248 0.000 0.892 36 D CA 2.480 56.609 54.000 0.216 0.000 1.080 36 D CB -0.787 40.161 40.800 0.248 0.000 0.498 36 D HN 0.938 nan 8.370 nan 0.000 0.499 37 D N -0.296 120.196 120.400 0.152 0.000 2.501 37 D HA 0.208 4.848 4.640 0.001 0.000 0.226 37 D C -0.331 175.910 176.300 -0.099 0.000 1.198 37 D CA -0.326 53.677 54.000 0.005 0.000 0.830 37 D CB -0.884 39.814 40.800 -0.170 0.000 1.014 37 D HN 0.308 nan 8.370 nan 0.000 0.496 38 W N 0.311 121.662 121.300 0.085 0.000 2.496 38 W HA 0.605 5.265 4.660 0.000 0.000 0.327 38 W C -0.449 176.021 176.519 -0.081 0.000 1.086 38 W CA -0.749 56.603 57.345 0.011 0.000 1.222 38 W CB 1.273 30.731 29.460 -0.003 0.000 1.304 38 W HN -0.236 nan 8.180 nan 0.000 0.547 39 L N 2.934 124.274 121.223 0.195 0.000 2.393 39 L HA 0.497 4.838 4.340 0.001 0.000 0.260 39 L C -0.594 176.358 176.870 0.137 0.000 1.002 39 L CA -0.835 54.025 54.840 0.034 0.000 0.818 39 L CB 1.472 43.560 42.059 0.048 0.000 1.369 39 L HN 0.197 nan 8.230 nan 0.000 0.412 40 L N 2.563 123.844 121.223 0.097 0.000 2.305 40 L HA 0.655 4.995 4.340 0.001 0.000 0.281 40 L C -0.905 176.016 176.870 0.086 0.000 1.085 40 L CA -0.622 54.287 54.840 0.114 0.000 0.813 40 L CB 1.315 43.456 42.059 0.136 0.000 1.157 40 L HN 0.277 nan 8.230 nan 0.000 0.436 41 V N 4.225 124.174 119.914 0.058 0.000 2.569 41 V HA 0.333 4.453 4.120 0.001 0.000 0.301 41 V C -2.388 173.668 176.094 -0.064 0.000 1.044 41 V CA -1.815 60.463 62.300 -0.036 0.000 0.874 41 V CB 2.008 33.777 31.823 -0.090 0.000 1.002 41 V HN 0.572 nan 8.190 nan 0.000 0.424 42 P HA 0.113 nan 4.420 nan 0.000 0.268 42 P C 0.969 178.130 177.300 -0.231 0.000 1.204 42 P CA 0.142 63.182 63.100 -0.099 0.000 0.768 42 P CB 0.800 32.428 31.700 -0.119 0.000 0.842 43 S N 2.391 117.994 115.700 -0.162 0.000 2.419 43 S HA -0.225 4.246 4.470 0.001 0.000 0.233 43 S C 1.578 175.817 174.600 -0.601 0.000 1.016 43 S CA 1.035 58.988 58.200 -0.412 0.000 0.974 43 S CB -1.205 61.861 63.200 -0.223 0.000 0.786 43 S HN 0.640 nan 8.310 nan 0.000 0.492 44 H N 1.109 119.981 119.070 -0.330 0.000 2.567 44 H HA 0.368 4.925 4.556 0.001 0.000 0.276 44 H C 1.701 176.961 175.328 -0.113 0.000 1.016 44 H CA 0.714 56.674 56.048 -0.146 0.000 1.186 44 H CB -0.547 29.319 29.762 0.173 0.000 1.351 44 H HN 0.510 nan 8.280 nan 0.000 0.605 45 A N 0.964 123.477 122.820 -0.512 0.000 2.066 45 A HA -0.086 4.234 4.320 0.001 0.000 0.218 45 A C 1.579 179.096 177.584 -0.112 0.000 1.157 45 A CA 1.171 52.986 52.037 -0.371 0.000 0.670 45 A CB -0.527 18.113 19.000 -0.599 0.000 0.804 45 A HN 0.681 nan 8.150 nan 0.000 0.453 46 Y N -4.397 115.897 120.300 -0.011 0.000 2.438 46 Y HA 0.387 4.938 4.550 0.001 0.000 0.274 46 Y C 1.342 177.408 175.900 0.276 0.000 1.085 46 Y CA -0.205 58.015 58.100 0.200 0.000 1.199 46 Y CB -0.115 38.508 38.460 0.270 0.000 1.317 46 Y HN -0.033 nan 8.280 nan 0.000 0.545 47 K N 0.711 120.824 120.400 -0.478 0.000 2.144 47 K HA -0.175 4.146 4.320 0.001 0.000 0.209 47 K C 0.311 176.754 176.600 -0.262 0.000 1.047 47 K CA 2.312 58.351 56.287 -0.414 0.000 0.927 47 K CB -0.352 31.581 32.500 -0.945 0.000 0.716 47 K HN 0.402 nan 8.250 nan 0.000 0.454 48 F N 1.116 121.167 119.950 0.168 0.000 2.664 48 F HA 0.164 4.692 4.527 0.001 0.000 0.303 48 F C 0.338 176.163 175.800 0.042 0.000 1.092 48 F CA -0.286 57.779 58.000 0.109 0.000 1.305 48 F CB 0.207 39.246 39.000 0.065 0.000 1.054 48 F HN -0.239 nan 8.300 nan 0.000 0.565 49 E N 2.609 122.873 120.200 0.106 0.000 2.415 49 E HA -0.062 4.289 4.350 0.001 0.000 0.260 49 E C 1.581 177.952 176.600 -0.381 0.000 1.016 49 E CA 0.014 56.339 56.400 -0.125 0.000 0.924 49 E CB 0.624 30.242 29.700 -0.136 0.000 0.961 49 E HN 0.291 nan 8.360 nan 0.000 0.459 50 K N 2.902 123.199 120.400 -0.172 0.000 2.288 50 K HA -0.126 4.195 4.320 0.001 0.000 0.201 50 K C 0.088 176.573 176.600 -0.192 0.000 1.048 50 K CA 0.982 57.191 56.287 -0.129 0.000 0.956 50 K CB 0.462 32.938 32.500 -0.041 0.000 0.746 50 K HN 0.298 nan 8.250 nan 0.000 0.461 51 D N -0.118 120.129 120.400 -0.254 0.000 2.389 51 D HA 0.055 4.696 4.640 0.001 0.000 0.256 51 D C -0.701 175.463 176.300 -0.226 0.000 1.239 51 D CA -0.676 53.215 54.000 -0.180 0.000 0.925 51 D CB 0.359 41.112 40.800 -0.077 0.000 1.145 51 D HN -0.036 nan 8.370 nan 0.000 0.542 52 Y N 1.721 122.050 120.300 0.048 0.000 2.490 52 Y HA 0.093 4.644 4.550 0.001 0.000 0.281 52 Y C 1.899 177.785 175.900 -0.023 0.000 1.174 52 Y CA -0.098 58.021 58.100 0.031 0.000 1.295 52 Y CB 0.125 38.608 38.460 0.037 0.000 1.062 52 Y HN 0.411 nan 8.280 nan 0.000 0.522 53 E N 0.578 120.820 120.200 0.069 0.000 1.928 53 E HA -0.142 4.209 4.350 0.001 0.000 0.215 53 E C 0.759 177.354 176.600 -0.008 0.000 0.926 53 E CA 1.255 57.673 56.400 0.029 0.000 0.951 53 E CB -0.029 29.676 29.700 0.009 0.000 0.826 53 E HN 0.043 nan 8.360 nan 0.000 0.587 54 M N 1.113 120.700 119.600 -0.021 0.000 3.652 54 M HA 0.199 4.680 4.480 0.001 0.000 0.208 54 M C -0.342 175.923 176.300 -0.057 0.000 1.307 54 M CA 0.329 55.603 55.300 -0.042 0.000 1.524 54 M CB -0.582 32.000 32.600 -0.029 0.000 1.067 54 M HN 0.316 nan 8.290 nan 0.000 0.590 55 M N 1.619 121.166 119.600 -0.087 0.000 2.180 55 M HA 0.325 4.805 4.480 0.001 0.000 0.350 55 M C -0.525 175.631 176.300 -0.240 0.000 1.125 55 M CA -0.200 55.036 55.300 -0.105 0.000 1.031 55 M CB 1.453 34.025 32.600 -0.047 0.000 1.623 55 M HN 0.269 nan 8.290 nan 0.000 0.451 56 E N 3.425 123.519 120.200 -0.176 0.000 2.191 56 E HA 0.455 4.806 4.350 0.001 0.000 0.278 56 E C -1.852 174.584 176.600 -0.274 0.000 0.972 56 E CA -0.363 55.852 56.400 -0.308 0.000 0.804 56 E CB 0.987 30.513 29.700 -0.291 0.000 1.110 56 E HN 0.488 nan 8.360 nan 0.000 0.394 57 F N 3.082 122.745 119.950 -0.478 0.000 2.450 57 F HA 0.444 4.971 4.527 0.001 0.000 0.332 57 F C -0.619 174.686 175.800 -0.825 0.000 1.093 57 F CA -0.883 56.745 58.000 -0.619 0.000 1.003 57 F CB 0.822 39.611 39.000 -0.351 0.000 1.151 57 F HN 0.434 nan 8.300 nan 0.000 0.474 58 Y N 1.657 121.585 120.300 -0.620 0.000 2.485 58 Y HA 0.605 5.155 4.550 0.001 0.000 0.345 58 Y C -0.987 174.604 175.900 -0.515 0.000 0.998 58 Y CA -1.050 56.814 58.100 -0.394 0.000 1.059 58 Y CB 1.897 40.019 38.460 -0.564 0.000 1.234 58 Y HN 0.295 nan 8.280 nan 0.000 0.461 59 F N 1.391 121.569 119.950 0.381 0.000 2.539 59 F HA 0.308 4.835 4.527 0.001 0.000 0.318 59 F C -0.341 175.796 175.800 0.561 0.000 1.135 59 F CA -1.093 57.179 58.000 0.454 0.000 0.915 59 F CB 1.504 40.735 39.000 0.385 0.000 1.176 59 F HN 0.366 nan 8.300 nan 0.000 0.440 60 N N 3.023 122.083 118.700 0.600 0.000 2.469 60 N HA 0.268 5.008 4.740 0.001 0.000 0.239 60 N C -0.884 174.875 175.510 0.414 0.000 1.053 60 N CA -0.445 52.885 53.050 0.468 0.000 0.937 60 N CB 0.498 39.012 38.487 0.045 0.000 1.163 60 N HN 0.617 nan 8.380 nan 0.000 0.509 61 R N 2.782 123.569 120.500 0.478 0.000 2.352 61 R HA 0.451 4.792 4.340 0.001 0.000 0.304 61 R C 0.389 176.851 176.300 0.270 0.000 1.104 61 R CA -0.087 56.220 56.100 0.345 0.000 0.991 61 R CB 0.005 30.456 30.300 0.251 0.000 1.140 61 R HN 0.594 nan 8.270 nan 0.000 0.540 62 G N 2.286 111.193 108.800 0.177 0.000 2.249 62 G HA2 -0.197 3.764 3.960 0.001 0.000 0.273 62 G HA3 -0.197 3.764 3.960 0.001 0.000 0.273 62 G C 0.751 175.704 174.900 0.088 0.000 1.036 62 G CA 0.305 45.473 45.100 0.113 0.000 0.824 62 G HN 1.538 nan 8.290 nan 0.000 0.504 63 G N -2.716 106.143 108.800 0.099 0.000 2.234 63 G HA2 -0.058 3.902 3.960 0.001 0.000 0.235 63 G HA3 -0.058 3.902 3.960 0.001 0.000 0.235 63 G C 0.388 175.242 174.900 -0.078 0.000 0.997 63 G CA 0.667 45.779 45.100 0.019 0.000 0.623 63 G HN 1.719 nan 8.290 nan 0.000 0.514 64 T N 1.784 116.352 114.554 0.025 0.000 2.795 64 T HA 0.564 4.915 4.350 0.001 0.000 0.282 64 T C -0.737 174.019 174.700 0.092 0.000 0.980 64 T CA -0.312 61.717 62.100 -0.120 0.000 1.012 64 T CB 1.244 69.996 68.868 -0.193 0.000 0.936 64 T HN 0.177 nan 8.240 nan 0.000 0.457 65 Y N 2.872 123.135 120.300 -0.061 0.000 2.504 65 Y HA 0.344 4.895 4.550 0.001 0.000 0.351 65 Y C -0.051 175.852 175.900 0.005 0.000 0.988 65 Y CA -1.873 56.313 58.100 0.143 0.000 1.239 65 Y CB -0.700 37.898 38.460 0.230 0.000 1.128 65 Y HN 0.534 nan 8.280 nan 0.000 0.525 66 Y N 0.790 121.371 120.300 0.468 0.000 2.352 66 Y HA 0.516 5.066 4.550 0.001 0.000 0.326 66 Y C 0.646 176.752 175.900 0.343 0.000 1.166 66 Y CA -0.709 57.589 58.100 0.330 0.000 1.182 66 Y CB 1.625 40.228 38.460 0.238 0.000 1.216 66 Y HN 0.466 nan 8.280 nan 0.000 0.474 67 S N 2.608 118.491 115.700 0.305 0.000 2.599 67 S HA 0.859 5.330 4.470 0.001 0.000 0.287 67 S C -1.309 173.318 174.600 0.046 0.000 1.105 67 S CA -0.692 57.526 58.200 0.030 0.000 0.899 67 S CB 2.030 65.043 63.200 -0.311 0.000 1.100 67 S HN 0.706 nan 8.310 nan 0.000 0.482 68 I N 1.391 121.947 120.570 -0.024 0.000 2.841 68 I HA 0.452 4.623 4.170 0.001 0.000 0.298 68 I C -0.845 175.178 176.117 -0.156 0.000 1.304 68 I CA -0.423 60.863 61.300 -0.024 0.000 1.019 68 I CB 2.429 40.480 38.000 0.085 0.000 1.282 68 I HN 0.966 nan 8.210 nan 0.000 0.432 69 S N 5.064 120.660 115.700 -0.173 0.000 2.565 69 S HA 0.428 4.899 4.470 0.001 0.000 0.274 69 S C 1.087 175.477 174.600 -0.349 0.000 1.309 69 S CA -0.136 57.912 58.200 -0.254 0.000 1.043 69 S CB 1.668 64.768 63.200 -0.168 0.000 0.939 69 S HN 0.798 nan 8.310 nan 0.000 0.504 70 A N 2.719 125.195 122.820 -0.574 0.000 2.084 70 A HA 0.041 4.362 4.320 0.001 0.000 0.221 70 A C 1.935 179.331 177.584 -0.314 0.000 1.161 70 A CA 1.512 53.124 52.037 -0.707 0.000 0.653 70 A CB -1.226 17.324 19.000 -0.750 0.000 0.802 70 A HN 1.070 nan 8.150 nan 0.000 0.457 71 G N -1.487 107.184 108.800 -0.214 0.000 3.088 71 G HA2 0.060 4.021 3.960 0.001 0.000 0.212 71 G HA3 0.060 4.021 3.960 0.001 0.000 0.212 71 G C 0.793 175.627 174.900 -0.110 0.000 1.173 71 G CA 0.445 45.466 45.100 -0.132 0.000 0.779 71 G HN 0.675 nan 8.290 nan 0.000 0.540 72 N N -0.955 117.671 118.700 -0.122 0.000 2.171 72 N HA 0.179 4.920 4.740 0.001 0.000 0.212 72 N C -0.448 175.009 175.510 -0.089 0.000 1.184 72 N CA -0.256 52.739 53.050 -0.092 0.000 0.888 72 N CB 1.506 39.943 38.487 -0.085 0.000 1.038 72 N HN 0.002 nan 8.380 nan 0.000 0.517 73 V N 1.803 121.664 119.914 -0.087 0.000 2.539 73 V HA 0.302 4.423 4.120 0.001 0.000 0.292 73 V C 0.039 176.090 176.094 -0.071 0.000 1.045 73 V CA -0.592 61.672 62.300 -0.061 0.000 0.945 73 V CB 2.021 33.869 31.823 0.042 0.000 0.993 73 V HN -0.196 nan 8.190 nan 0.000 0.464 74 V N 6.269 126.119 119.914 -0.105 0.000 2.370 74 V HA 0.471 4.591 4.120 0.001 0.000 0.279 74 V C -0.192 175.919 176.094 0.028 0.000 1.029 74 V CA -0.337 61.929 62.300 -0.057 0.000 0.870 74 V CB 1.239 33.009 31.823 -0.088 0.000 0.984 74 V HN 0.621 nan 8.190 nan 0.000 0.451 75 I N 4.667 125.278 120.570 0.068 0.000 2.377 75 I HA 0.443 4.614 4.170 0.001 0.000 0.293 75 I C 0.046 176.255 176.117 0.154 0.000 0.987 75 I CA -0.084 61.290 61.300 0.123 0.000 1.185 75 I CB 1.524 39.553 38.000 0.047 0.000 1.341 75 I HN 0.539 nan 8.210 nan 0.000 0.455 76 Q N 4.710 124.630 119.800 0.199 0.000 2.320 76 Q HA 0.374 4.715 4.340 0.001 0.000 0.268 76 Q C -0.970 175.068 176.000 0.062 0.000 1.023 76 Q CA -0.566 55.311 55.803 0.122 0.000 0.744 76 Q CB 2.159 30.962 28.738 0.109 0.000 1.246 76 Q HN 0.614 nan 8.270 nan 0.000 0.462 77 S N 2.913 118.633 115.700 0.035 0.000 2.537 77 S HA 0.053 4.524 4.470 0.001 0.000 0.286 77 S C 1.602 176.184 174.600 -0.030 0.000 1.299 77 S CA -0.077 58.128 58.200 0.010 0.000 1.067 77 S CB 0.477 63.680 63.200 0.005 0.000 0.864 77 S HN 0.553 nan 8.310 nan 0.000 0.494 78 L N 1.807 123.001 121.223 -0.050 0.000 1.955 78 L HA -0.092 4.248 4.340 0.001 0.000 0.213 78 L C 1.032 177.847 176.870 -0.091 0.000 1.072 78 L CA 1.408 56.187 54.840 -0.102 0.000 0.755 78 L CB -0.065 41.917 42.059 -0.127 0.000 0.888 78 L HN 0.581 nan 8.230 nan 0.000 0.432 79 D N -2.658 117.701 120.400 -0.068 0.000 2.493 79 D HA 0.384 5.025 4.640 0.001 0.000 0.239 79 D C -0.608 175.669 176.300 -0.038 0.000 1.049 79 D CA -0.512 53.454 54.000 -0.056 0.000 1.008 79 D CB 1.859 42.624 40.800 -0.059 0.000 1.398 79 D HN -0.198 nan 8.370 nan 0.000 0.513 80 V N -0.044 119.851 119.914 -0.032 0.000 3.319 80 V HA 0.796 4.916 4.120 0.001 0.000 0.303 80 V C 1.237 177.318 176.094 -0.022 0.000 1.094 80 V CA 0.285 62.572 62.300 -0.022 0.000 1.106 80 V CB 0.209 32.021 31.823 -0.020 0.000 1.099 80 V HN 0.949 nan 8.190 nan 0.000 0.476 81 G N 0.471 109.262 108.800 -0.016 0.000 2.384 81 G HA2 0.339 4.299 3.960 0.001 0.000 0.668 81 G HA3 0.339 4.299 3.960 0.001 0.000 0.668 81 G C 0.239 175.133 174.900 -0.011 0.000 1.280 81 G CA -0.204 44.888 45.100 -0.014 0.000 0.992 81 G HN 1.555 nan 8.290 nan 0.000 0.512 82 A N 0.164 122.979 122.820 -0.008 0.000 2.263 82 A HA 0.435 4.756 4.320 0.001 0.000 0.205 82 A C 1.316 178.891 177.584 -0.016 0.000 1.226 82 A CA 2.125 54.157 52.037 -0.008 0.000 0.810 82 A CB -0.900 18.101 19.000 0.001 0.000 0.784 82 A HN 2.306 nan 8.150 nan 0.000 0.486 83 Q N -0.157 119.634 119.800 -0.014 0.000 3.048 83 Q HA -0.204 4.137 4.340 0.001 0.000 0.057 83 Q C -1.139 174.852 176.000 -0.014 0.000 1.609 83 Q CA 1.405 57.200 55.803 -0.014 0.000 0.340 83 Q CB -0.901 27.834 28.738 -0.005 0.000 0.595 83 Q HN 0.611 nan 8.270 nan 0.000 0.321 84 D N 2.224 122.619 120.400 -0.007 0.000 2.277 84 D HA 0.148 4.788 4.640 0.001 0.000 0.209 84 D C 0.539 176.852 176.300 0.021 0.000 0.970 84 D CA 0.933 54.937 54.000 0.008 0.000 0.874 84 D CB 0.460 41.262 40.800 0.004 0.000 0.982 84 D HN 0.369 nan 8.370 nan 0.000 0.504 85 V N 1.512 121.433 119.914 0.011 0.000 2.789 85 V HA 0.433 4.553 4.120 0.001 0.000 0.311 85 V C 0.008 176.113 176.094 0.018 0.000 1.073 85 V CA -0.869 61.442 62.300 0.017 0.000 0.921 85 V CB 2.533 34.372 31.823 0.026 0.000 1.009 85 V HN 0.004 nan 8.190 nan 0.000 0.426 86 V N 2.294 122.236 119.914 0.047 0.000 3.167 86 V HA 0.741 4.862 4.120 0.001 0.000 0.310 86 V C -1.093 175.066 176.094 0.109 0.000 1.207 86 V CA -1.069 61.274 62.300 0.072 0.000 1.059 86 V CB 2.263 34.157 31.823 0.120 0.000 1.079 86 V HN 0.631 nan 8.190 nan 0.000 0.446 87 L N 2.372 123.684 121.223 0.148 0.000 2.307 87 L HA 0.710 5.051 4.340 0.001 0.000 0.284 87 L C -0.247 176.880 176.870 0.427 0.000 1.023 87 L CA -0.272 54.731 54.840 0.272 0.000 0.810 87 L CB 1.589 43.744 42.059 0.161 0.000 1.231 87 L HN 0.828 nan 8.230 nan 0.000 0.423 88 M N 4.621 124.465 119.600 0.407 0.000 2.327 88 M HA 0.398 4.879 4.480 0.001 0.000 0.298 88 M C -1.337 174.954 176.300 -0.015 0.000 1.065 88 M CA -0.657 54.774 55.300 0.217 0.000 0.916 88 M CB 1.882 34.597 32.600 0.192 0.000 1.630 88 M HN 0.449 nan 8.290 nan 0.000 0.442 89 K N 4.400 124.540 120.400 -0.433 0.000 2.213 89 K HA 0.581 4.901 4.320 0.001 0.000 0.270 89 K C -1.779 174.553 176.600 -0.448 0.000 1.002 89 K CA -0.529 55.224 56.287 -0.889 0.000 0.868 89 K CB 1.210 32.796 32.500 -1.524 0.000 1.093 89 K HN 0.643 nan 8.250 nan 0.000 0.454 90 V N 7.308 126.992 119.914 -0.382 0.000 2.315 90 V HA 0.204 4.325 4.120 0.001 0.000 0.265 90 V C -2.054 173.893 176.094 -0.245 0.000 1.019 90 V CA -1.455 60.672 62.300 -0.288 0.000 0.824 90 V CB 1.025 32.584 31.823 -0.440 0.000 1.072 90 V HN 0.772 nan 8.190 nan 0.000 0.448 91 P HA -0.122 nan 4.420 nan 0.000 0.221 91 P C 1.686 178.911 177.300 -0.125 0.000 1.145 91 P CA 1.407 64.410 63.100 -0.163 0.000 0.795 91 P CB 0.021 31.641 31.700 -0.133 0.000 0.775 92 T N -3.527 110.968 114.554 -0.100 0.000 3.051 92 T HA -0.026 4.325 4.350 0.001 0.000 0.269 92 T C 0.790 175.411 174.700 -0.131 0.000 1.127 92 T CA 0.152 62.229 62.100 -0.038 0.000 1.107 92 T CB -0.743 68.164 68.868 0.064 0.000 0.898 92 T HN 0.023 nan 8.240 nan 0.000 0.517 93 I N 3.153 123.565 120.570 -0.264 0.000 2.395 93 I HA 0.317 4.487 4.170 0.001 0.000 0.289 93 I C -2.292 173.539 176.117 -0.475 0.000 1.023 93 I CA -2.872 58.137 61.300 -0.485 0.000 1.350 93 I CB 1.066 38.823 38.000 -0.404 0.000 1.409 93 I HN -0.071 nan 8.210 nan 0.000 0.507 94 P HA -0.018 nan 4.420 nan 0.000 0.262 94 P C -1.089 175.906 177.300 -0.508 0.000 1.182 94 P CA -0.114 62.719 63.100 -0.445 0.000 0.761 94 P CB 0.114 31.555 31.700 -0.432 0.000 0.795 95 K N 2.901 123.111 120.400 -0.316 0.000 2.527 95 K HA 0.075 4.396 4.320 0.001 0.000 0.278 95 K C 0.137 176.536 176.600 -0.335 0.000 0.981 95 K CA 0.696 56.836 56.287 -0.244 0.000 1.009 95 K CB -0.253 32.194 32.500 -0.089 0.000 0.895 95 K HN 0.332 nan 8.250 nan 0.000 0.493 96 F N 0.867 120.807 119.950 -0.016 0.000 2.397 96 F HA 0.295 4.823 4.527 0.001 0.000 0.331 96 F C 1.415 177.223 175.800 0.014 0.000 1.090 96 F CA -0.665 57.339 58.000 0.006 0.000 1.065 96 F CB 0.853 39.869 39.000 0.026 0.000 1.184 96 F HN 0.372 nan 8.300 nan 0.000 0.499 97 R N 1.587 122.221 120.500 0.224 0.000 2.694 97 R HA 0.027 4.368 4.340 0.001 0.000 0.268 97 R C -0.582 175.808 176.300 0.149 0.000 1.061 97 R CA -0.535 55.649 56.100 0.141 0.000 1.133 97 R CB 0.394 30.761 30.300 0.112 0.000 1.020 97 R HN 0.592 nan 8.270 nan 0.000 0.475 98 D N 4.372 124.830 120.400 0.097 0.000 2.339 98 D HA 0.050 4.691 4.640 0.001 0.000 0.256 98 D C 0.640 176.993 176.300 0.089 0.000 1.214 98 D CA -0.114 53.917 54.000 0.053 0.000 0.877 98 D CB 0.530 41.339 40.800 0.015 0.000 1.111 98 D HN 0.594 nan 8.370 nan 0.000 0.478 99 I N 0.700 121.324 120.570 0.091 0.000 3.936 99 I HA 0.112 4.283 4.170 0.001 0.000 0.330 99 I C 1.575 177.828 176.117 0.227 0.000 1.509 99 I CA -0.427 61.024 61.300 0.251 0.000 1.126 99 I CB 0.150 38.296 38.000 0.244 0.000 1.115 99 I HN 0.155 nan 8.210 nan 0.000 0.424 100 T N -1.781 112.709 114.554 -0.108 0.000 2.803 100 T HA -0.157 4.193 4.350 0.001 0.000 0.269 100 T C 1.599 176.321 174.700 0.037 0.000 1.052 100 T CA 1.276 63.133 62.100 -0.405 0.000 1.136 100 T CB -0.381 68.014 68.868 -0.789 0.000 0.864 100 T HN 0.404 nan 8.240 nan 0.000 0.467 101 Q N 0.089 119.879 119.800 -0.017 0.000 2.365 101 Q HA 0.089 4.430 4.340 0.001 0.000 0.203 101 Q C 1.078 177.000 176.000 -0.130 0.000 0.929 101 Q CA 0.410 56.170 55.803 -0.072 0.000 0.948 101 Q CB -0.065 28.560 28.738 -0.189 0.000 1.043 101 Q HN 0.752 nan 8.270 nan 0.000 0.505 102 H N -1.598 117.575 119.070 0.172 0.000 2.705 102 H HA 0.154 4.711 4.556 0.001 0.000 0.269 102 H C 0.046 175.405 175.328 0.052 0.000 0.998 102 H CA -0.197 55.892 56.048 0.070 0.000 1.193 102 H CB 0.441 30.197 29.762 -0.009 0.000 1.485 102 H HN 0.088 nan 8.280 nan 0.000 0.521 103 F N 0.871 120.931 119.950 0.182 0.000 2.403 103 F HA 0.150 4.678 4.527 0.001 0.000 0.320 103 F C 1.055 176.936 175.800 0.135 0.000 1.176 103 F CA -0.360 57.753 58.000 0.188 0.000 1.206 103 F CB 0.847 40.040 39.000 0.322 0.000 1.235 103 F HN -0.108 nan 8.300 nan 0.000 0.565 104 I N 2.059 122.800 120.570 0.286 0.000 2.519 104 I HA 0.116 4.287 4.170 0.001 0.000 0.287 104 I C -0.184 176.047 176.117 0.189 0.000 1.047 104 I CA -0.546 60.870 61.300 0.193 0.000 1.381 104 I CB 0.609 38.711 38.000 0.170 0.000 1.417 104 I HN 0.507 nan 8.210 nan 0.000 0.540 105 K N 5.252 125.732 120.400 0.135 0.000 2.270 105 K HA 0.032 4.353 4.320 0.001 0.000 0.276 105 K C 0.616 177.271 176.600 0.092 0.000 1.023 105 K CA -0.382 55.965 56.287 0.100 0.000 0.955 105 K CB 0.896 33.439 32.500 0.072 0.000 0.975 105 K HN 0.325 nan 8.250 nan 0.000 0.471 106 K N 1.646 122.084 120.400 0.063 0.000 2.442 106 K HA -0.085 4.236 4.320 0.001 0.000 0.198 106 K C 1.327 177.952 176.600 0.041 0.000 1.044 106 K CA 1.337 57.652 56.287 0.047 0.000 0.948 106 K CB -0.294 32.214 32.500 0.013 0.000 0.762 106 K HN 0.781 nan 8.250 nan 0.000 0.472 107 G N -0.923 107.904 108.800 0.044 0.000 2.719 107 G HA2 -0.068 3.893 3.960 0.001 0.000 0.211 107 G HA3 -0.068 3.893 3.960 0.001 0.000 0.211 107 G C 0.737 175.667 174.900 0.049 0.000 1.140 107 G CA 0.016 45.138 45.100 0.036 0.000 0.790 107 G HN 0.246 nan 8.290 nan 0.000 0.529 108 D N 0.312 120.753 120.400 0.068 0.000 2.339 108 D HA 0.086 4.726 4.640 0.001 0.000 0.217 108 D C 2.363 178.734 176.300 0.119 0.000 1.050 108 D CA -0.074 53.974 54.000 0.080 0.000 0.856 108 D CB 0.823 41.670 40.800 0.079 0.000 0.922 108 D HN 0.105 nan 8.370 nan 0.000 0.518 109 V N 1.397 121.390 119.914 0.133 0.000 2.594 109 V HA -0.149 3.971 4.120 0.001 0.000 0.253 109 V C -0.784 175.439 176.094 0.216 0.000 1.069 109 V CA 1.458 63.884 62.300 0.210 0.000 1.082 109 V CB -0.847 31.050 31.823 0.122 0.000 0.680 109 V HN 0.151 nan 8.190 nan 0.000 0.469 110 P HA 0.036 nan 4.420 nan 0.000 0.245 110 P C 1.461 178.832 177.300 0.119 0.000 1.206 110 P CA 0.657 63.818 63.100 0.103 0.000 0.781 110 P CB 0.002 31.733 31.700 0.052 0.000 0.994 111 R N -0.586 119.986 120.500 0.120 0.000 2.275 111 R HA 0.181 4.522 4.340 0.001 0.000 0.199 111 R C 1.631 177.984 176.300 0.089 0.000 0.989 111 R CA 0.804 56.957 56.100 0.088 0.000 1.016 111 R CB -0.183 30.157 30.300 0.066 0.000 0.918 111 R HN 0.106 nan 8.270 nan 0.000 0.473 112 A N 0.411 123.317 122.820 0.143 0.000 2.303 112 A HA 0.205 4.526 4.320 0.001 0.000 0.217 112 A C 0.570 178.240 177.584 0.143 0.000 1.205 112 A CA -0.204 51.878 52.037 0.075 0.000 0.875 112 A CB 0.204 19.173 19.000 -0.052 0.000 0.910 112 A HN 0.043 nan 8.150 nan 0.000 0.501 113 L N -0.946 120.417 121.223 0.234 0.000 2.436 113 L HA 0.320 4.660 4.340 0.001 0.000 0.265 113 L C 0.941 177.881 176.870 0.118 0.000 1.168 113 L CA -0.302 54.672 54.840 0.224 0.000 0.815 113 L CB -0.088 42.083 42.059 0.187 0.000 1.109 113 L HN 0.314 nan 8.230 nan 0.000 0.462 114 N N 0.271 119.033 118.700 0.103 0.000 2.741 114 N HA -0.201 4.540 4.740 0.001 0.000 0.251 114 N C -0.649 174.887 175.510 0.044 0.000 1.112 114 N CA 0.995 54.083 53.050 0.064 0.000 0.750 114 N CB -0.475 38.043 38.487 0.052 0.000 1.119 114 N HN 0.610 nan 8.380 nan 0.000 0.561 115 R N -0.557 119.967 120.500 0.040 0.000 2.837 115 R HA 0.562 4.903 4.340 0.001 0.000 0.271 115 R C -0.169 176.127 176.300 -0.006 0.000 0.993 115 R CA -0.965 55.141 56.100 0.010 0.000 0.931 115 R CB 1.270 31.569 30.300 -0.003 0.000 1.206 115 R HN 0.002 nan 8.270 nan 0.000 0.474 116 L N 1.142 122.354 121.223 -0.019 0.000 2.453 116 L HA 0.610 4.950 4.340 0.001 0.000 0.261 116 L C 0.200 177.034 176.870 -0.061 0.000 1.179 116 L CA -0.199 54.624 54.840 -0.028 0.000 0.813 116 L CB 1.079 43.124 42.059 -0.024 0.000 1.110 116 L HN 0.711 nan 8.230 nan 0.000 0.466 117 A N 0.780 123.558 122.820 -0.071 0.000 2.566 117 A HA 0.834 5.154 4.320 0.001 0.000 0.292 117 A C -0.943 176.591 177.584 -0.084 0.000 1.112 117 A CA -0.512 51.461 52.037 -0.108 0.000 0.707 117 A CB 1.900 20.799 19.000 -0.168 0.000 1.302 117 A HN 0.560 nan 8.150 nan 0.000 0.409 118 T N 1.310 115.807 114.554 -0.096 0.000 2.824 118 T HA 0.494 4.844 4.350 0.001 0.000 0.282 118 T C -0.825 173.824 174.700 -0.084 0.000 0.993 118 T CA -0.331 61.722 62.100 -0.078 0.000 0.967 118 T CB 1.205 70.030 68.868 -0.072 0.000 0.960 118 T HN 0.807 nan 8.240 nan 0.000 0.441 119 L N 4.716 125.896 121.223 -0.072 0.000 2.278 119 L HA 0.519 4.860 4.340 0.001 0.000 0.287 119 L C -0.688 176.141 176.870 -0.069 0.000 1.072 119 L CA -0.245 54.552 54.840 -0.071 0.000 0.819 119 L CB 0.400 42.407 42.059 -0.087 0.000 1.176 119 L HN 0.463 nan 8.230 nan 0.000 0.435 120 V N 6.293 126.171 119.914 -0.060 0.000 2.320 120 V HA 0.562 4.683 4.120 0.001 0.000 0.265 120 V C 0.470 176.546 176.094 -0.031 0.000 1.048 120 V CA 0.212 62.483 62.300 -0.049 0.000 0.865 120 V CB 0.164 31.954 31.823 -0.055 0.000 1.043 120 V HN 1.050 nan 8.190 nan 0.000 0.474 121 T N 1.076 115.610 114.554 -0.033 0.000 2.550 121 T HA 0.803 5.154 4.350 0.001 0.000 0.256 121 T C -0.044 174.648 174.700 -0.013 0.000 0.866 121 T CA -0.202 61.887 62.100 -0.018 0.000 1.163 121 T CB 2.087 70.931 68.868 -0.041 0.000 1.460 121 T HN 0.657 nan 8.240 nan 0.000 0.498 122 T N -1.842 112.706 114.554 -0.010 0.000 2.853 122 T HA 0.596 4.946 4.350 0.001 0.000 0.311 122 T C -1.564 173.127 174.700 -0.015 0.000 1.307 122 T CA -0.771 61.321 62.100 -0.014 0.000 1.019 122 T CB 1.480 70.342 68.868 -0.010 0.000 1.264 122 T HN 0.598 nan 8.240 nan 0.000 0.497 123 V N 3.684 123.586 119.914 -0.020 0.000 2.277 123 V HA 0.464 4.585 4.120 0.001 0.000 0.269 123 V C 0.922 177.001 176.094 -0.025 0.000 1.036 123 V CA -0.623 61.669 62.300 -0.013 0.000 0.821 123 V CB -0.089 31.727 31.823 -0.013 0.000 1.052 123 V HN 1.136 nan 8.190 nan 0.000 0.462 124 N N 3.977 122.661 118.700 -0.027 0.000 2.725 124 N HA -0.243 4.498 4.740 0.001 0.000 0.251 124 N C 1.184 176.608 175.510 -0.143 0.000 1.031 124 N CA 1.014 54.014 53.050 -0.085 0.000 0.720 124 N CB -0.634 37.815 38.487 -0.063 0.000 0.930 124 N HN 1.306 nan 8.380 nan 0.000 0.543 125 G N -1.749 106.986 108.800 -0.109 0.000 2.258 125 G HA2 -0.278 3.683 3.960 0.001 0.000 0.233 125 G HA3 -0.278 3.683 3.960 0.001 0.000 0.233 125 G C 0.178 175.044 174.900 -0.056 0.000 1.006 125 G CA 0.433 45.471 45.100 -0.103 0.000 0.620 125 G HN 0.445 nan 8.290 nan 0.000 0.511 126 T N 5.160 119.685 114.554 -0.049 0.000 2.727 126 T HA 0.502 4.852 4.350 0.001 0.000 0.295 126 T C -2.059 172.627 174.700 -0.025 0.000 0.915 126 T CA -0.395 61.685 62.100 -0.032 0.000 1.066 126 T CB 1.781 70.631 68.868 -0.029 0.000 0.891 126 T HN 0.301 nan 8.240 nan 0.000 0.516 127 P HA 0.256 nan 4.420 nan 0.000 0.268 127 P C -0.689 176.599 177.300 -0.021 0.000 1.204 127 P CA -0.236 62.854 63.100 -0.016 0.000 0.768 127 P CB 0.622 32.316 31.700 -0.010 0.000 0.842 128 M N 3.018 122.602 119.600 -0.025 0.000 2.371 128 M HA 0.359 4.839 4.480 0.001 0.000 0.287 128 M C -1.319 174.957 176.300 -0.039 0.000 1.149 128 M CA -0.765 54.516 55.300 -0.032 0.000 0.929 128 M CB 2.128 34.706 32.600 -0.036 0.000 1.683 128 M HN 0.169 nan 8.290 nan 0.000 0.470 129 L N 4.752 125.952 121.223 -0.039 0.000 2.322 129 L HA 0.641 4.981 4.340 0.001 0.000 0.279 129 L C -0.878 175.962 176.870 -0.049 0.000 1.036 129 L CA -0.936 53.877 54.840 -0.045 0.000 0.807 129 L CB 1.649 43.683 42.059 -0.040 0.000 1.226 129 L HN 0.550 nan 8.230 nan 0.000 0.433 130 I N 1.388 121.923 120.570 -0.059 0.000 2.498 130 I HA 0.294 4.464 4.170 0.001 0.000 0.290 130 I C 0.007 176.094 176.117 -0.051 0.000 1.032 130 I CA -0.327 60.938 61.300 -0.059 0.000 1.073 130 I CB 1.826 39.775 38.000 -0.086 0.000 1.251 130 I HN 0.500 nan 8.210 nan 0.000 0.426 131 S N 5.416 121.093 115.700 -0.038 0.000 2.584 131 S HA 0.498 4.968 4.470 0.001 0.000 0.273 131 S C 0.107 174.693 174.600 -0.023 0.000 1.311 131 S CA -0.533 57.649 58.200 -0.032 0.000 1.034 131 S CB 1.726 64.912 63.200 -0.024 0.000 0.939 131 S HN 0.552 nan 8.310 nan 0.000 0.513 132 E N 0.063 120.251 120.200 -0.020 0.000 2.359 132 E HA 0.629 4.979 4.350 0.001 0.000 0.223 132 E C 0.152 176.753 176.600 0.002 0.000 0.877 132 E CA -1.051 55.347 56.400 -0.002 0.000 0.887 132 E CB 0.646 30.347 29.700 0.002 0.000 1.890 132 E HN 0.816 nan 8.360 nan 0.000 0.419 133 G N 1.411 110.223 108.800 0.019 0.000 2.939 133 G HA2 -0.187 3.774 3.960 0.001 0.000 0.278 133 G HA3 -0.187 3.774 3.960 0.001 0.000 0.278 133 G C -2.564 172.349 174.900 0.021 0.000 1.487 133 G CA -0.727 44.388 45.100 0.024 0.000 0.935 133 G HN 0.314 nan 8.290 nan 0.000 0.553 134 P HA 0.195 nan 4.420 nan 0.000 0.261 134 P C 0.483 177.824 177.300 0.068 0.000 1.173 134 P CA 0.206 63.329 63.100 0.039 0.000 0.760 134 P CB 0.266 31.989 31.700 0.038 0.000 0.783 135 L N 3.233 124.512 121.223 0.092 0.000 2.375 135 L HA 0.345 4.685 4.340 0.001 0.000 0.271 135 L C 1.067 178.070 176.870 0.221 0.000 1.107 135 L CA -0.303 54.641 54.840 0.173 0.000 0.806 135 L CB 0.548 42.732 42.059 0.208 0.000 1.146 135 L HN 0.317 nan 8.230 nan 0.000 0.447 136 K N 2.140 122.679 120.400 0.231 0.000 2.267 136 K HA 0.565 4.886 4.320 0.001 0.000 0.246 136 K C -1.015 175.655 176.600 0.117 0.000 0.954 136 K CA -0.850 55.527 56.287 0.150 0.000 0.824 136 K CB 1.942 34.492 32.500 0.084 0.000 1.167 136 K HN 0.310 nan 8.250 nan 0.000 0.431 137 M N 3.177 122.727 119.600 -0.084 0.000 2.046 137 M HA 0.267 4.747 4.480 0.001 0.000 0.309 137 M C -1.325 174.842 176.300 -0.222 0.000 0.935 137 M CA -0.249 54.829 55.300 -0.371 0.000 0.915 137 M CB 1.188 33.411 32.600 -0.627 0.000 1.474 137 M HN 0.592 nan 8.290 nan 0.000 0.415 138 E N 1.901 121.995 120.200 -0.177 0.000 2.227 138 E HA 0.213 4.564 4.350 0.001 0.000 0.268 138 E C 0.240 176.774 176.600 -0.111 0.000 0.907 138 E CA -0.377 55.959 56.400 -0.107 0.000 0.786 138 E CB 2.085 31.758 29.700 -0.047 0.000 1.191 138 E HN 0.684 nan 8.360 nan 0.000 0.411 139 E N 1.960 122.110 120.200 -0.083 0.000 2.208 139 E HA -0.093 4.258 4.350 0.001 0.000 0.193 139 E C -0.134 176.435 176.600 -0.051 0.000 0.988 139 E CA 0.940 57.296 56.400 -0.073 0.000 0.828 139 E CB 0.359 30.025 29.700 -0.058 0.000 0.763 139 E HN 0.164 nan 8.360 nan 0.000 0.478 140 K N 0.994 121.373 120.400 -0.036 0.000 2.723 140 K HA 0.367 4.687 4.320 0.001 0.000 0.229 140 K C -1.453 175.150 176.600 0.005 0.000 1.022 140 K CA -0.284 55.995 56.287 -0.014 0.000 1.045 140 K CB 1.772 34.263 32.500 -0.014 0.000 1.227 140 K HN 0.108 nan 8.250 nan 0.000 0.516 141 A N 2.380 125.213 122.820 0.023 0.000 2.347 141 A HA 0.318 4.638 4.320 0.001 0.000 0.287 141 A C 0.284 177.943 177.584 0.125 0.000 1.199 141 A CA 0.021 52.093 52.037 0.058 0.000 0.851 141 A CB -0.124 18.908 19.000 0.053 0.000 1.118 141 A HN 0.491 nan 8.150 nan 0.000 0.525 142 T N 2.616 117.229 114.554 0.098 0.000 2.897 142 T HA 0.544 4.895 4.350 0.001 0.000 0.294 142 T C -0.465 174.339 174.700 0.172 0.000 1.004 142 T CA 0.188 62.336 62.100 0.080 0.000 1.106 142 T CB 0.308 69.185 68.868 0.015 0.000 0.949 142 T HN 0.805 nan 8.240 nan 0.000 0.520 143 Y N -1.048 119.262 120.300 0.016 0.000 2.581 143 Y HA 0.620 5.171 4.550 0.001 0.000 0.337 143 Y C -1.242 174.682 175.900 0.039 0.000 1.108 143 Y CA -1.799 56.317 58.100 0.028 0.000 1.033 143 Y CB 0.310 38.790 38.460 0.032 0.000 1.318 143 Y HN 0.403 nan 8.280 nan 0.000 0.459 144 V N 4.623 124.544 119.914 0.011 0.000 2.555 144 V HA 0.167 4.288 4.120 0.001 0.000 0.286 144 V C 0.441 176.556 176.094 0.035 0.000 1.044 144 V CA -0.020 62.263 62.300 -0.029 0.000 1.026 144 V CB 0.162 31.998 31.823 0.021 0.000 0.981 144 V HN 0.937 nan 8.190 nan 0.000 0.480 145 H N 3.731 122.741 119.070 -0.100 0.000 2.760 145 H HA 0.441 4.998 4.556 0.002 0.000 0.301 145 H C 0.170 175.502 175.328 0.007 0.000 1.498 145 H CA -0.787 55.255 56.048 -0.009 0.000 1.525 145 H CB 1.838 31.574 29.762 -0.042 0.000 1.771 145 H HN 0.445 nan 8.280 nan 0.000 0.827 146 K N 0.266 120.532 120.400 -0.223 0.000 2.374 146 K HA 0.178 4.498 4.320 0.001 0.000 0.202 146 K C 0.526 177.152 176.600 0.043 0.000 1.040 146 K CA 0.336 56.553 56.287 -0.117 0.000 1.085 146 K CB 0.473 32.809 32.500 -0.274 0.000 0.873 146 K HN 0.465 nan 8.250 nan 0.000 0.539 147 K N -1.616 118.858 120.400 0.123 0.000 3.003 147 K HA 0.202 4.523 4.320 0.001 0.000 0.213 147 K C 1.023 177.646 176.600 0.039 0.000 1.785 147 K CA 0.161 56.488 56.287 0.067 0.000 1.275 147 K CB 0.169 32.712 32.500 0.072 0.000 2.112 147 K HN -0.079 nan 8.250 nan 0.000 0.542 148 N N 1.442 120.163 118.700 0.035 0.000 2.289 148 N HA -0.148 4.592 4.740 0.001 0.000 0.184 148 N C 0.875 176.384 175.510 -0.002 0.000 1.016 148 N CA 1.387 54.440 53.050 0.006 0.000 0.872 148 N CB 0.069 38.548 38.487 -0.013 0.000 0.973 148 N HN 0.172 nan 8.380 nan 0.000 0.433 149 D N -0.968 119.431 120.400 -0.001 0.000 2.119 149 D HA -0.054 4.587 4.640 0.001 0.000 0.199 149 D C 1.608 177.906 176.300 -0.004 0.000 0.987 149 D CA 1.870 55.865 54.000 -0.007 0.000 0.858 149 D CB -0.074 40.721 40.800 -0.008 0.000 1.008 149 D HN 0.304 nan 8.370 nan 0.000 0.450 150 G N -2.159 106.640 108.800 -0.002 0.000 2.610 150 G HA2 -0.004 3.957 3.960 0.001 0.000 0.171 150 G HA3 -0.004 3.957 3.960 0.001 0.000 0.171 150 G C 1.327 176.228 174.900 0.002 0.000 1.281 150 G CA 0.626 45.726 45.100 -0.001 0.000 0.691 150 G HN 0.346 nan 8.290 nan 0.000 0.691 151 T N -0.144 114.410 114.554 0.001 0.000 2.698 151 T HA 0.276 4.626 4.350 0.001 0.000 0.260 151 T C 1.129 175.832 174.700 0.005 0.000 1.044 151 T CA 2.004 64.104 62.100 0.001 0.000 1.149 151 T CB -0.605 68.261 68.868 -0.002 0.000 0.864 151 T HN 1.122 nan 8.240 nan 0.000 0.419 152 T N -1.499 113.057 114.554 0.004 0.000 2.786 152 T HA 0.614 4.965 4.350 0.001 0.000 0.316 152 T C -1.297 173.403 174.700 0.001 0.000 1.503 152 T CA -1.025 61.081 62.100 0.010 0.000 1.019 152 T CB 1.716 70.583 68.868 -0.001 0.000 1.415 152 T HN 0.171 nan 8.240 nan 0.000 0.496 153 V N 0.619 120.536 119.914 0.005 0.000 2.919 153 V HA 0.632 4.752 4.120 0.001 0.000 0.316 153 V C -1.027 175.022 176.094 -0.074 0.000 1.077 153 V CA -0.954 61.327 62.300 -0.033 0.000 0.977 153 V CB 2.049 33.844 31.823 -0.045 0.000 1.039 153 V HN 1.030 nan 8.190 nan 0.000 0.441 154 D N 2.847 123.185 120.400 -0.104 0.000 2.373 154 D HA 0.613 5.254 4.640 0.001 0.000 0.227 154 D C -0.381 175.782 176.300 -0.228 0.000 1.091 154 D CA -0.076 53.826 54.000 -0.163 0.000 0.840 154 D CB 1.000 41.736 40.800 -0.107 0.000 1.060 154 D HN 0.314 nan 8.370 nan 0.000 0.502 155 L N 1.096 122.056 121.223 -0.439 0.000 2.335 155 L HA 0.754 5.094 4.340 0.001 0.000 0.268 155 L C 0.566 177.214 176.870 -0.371 0.000 1.016 155 L CA -0.947 53.620 54.840 -0.455 0.000 0.805 155 L CB 1.621 43.319 42.059 -0.603 0.000 1.311 155 L HN 0.359 nan 8.230 nan 0.000 0.456 156 T N -2.139 112.361 114.554 -0.091 0.000 2.883 156 T HA 0.721 5.072 4.350 0.001 0.000 0.301 156 T C -0.954 173.843 174.700 0.162 0.000 1.158 156 T CA -0.694 61.455 62.100 0.082 0.000 1.007 156 T CB 2.006 70.884 68.868 0.015 0.000 1.186 156 T HN 0.249 nan 8.240 nan 0.000 0.499 157 V N 1.501 121.497 119.914 0.137 0.000 2.588 157 V HA 0.466 4.586 4.120 0.001 0.000 0.304 157 V C -0.839 175.264 176.094 0.016 0.000 1.042 157 V CA -0.905 61.433 62.300 0.064 0.000 0.877 157 V CB 1.886 33.722 31.823 0.023 0.000 0.996 157 V HN 0.979 nan 8.190 nan 0.000 0.425 158 D N 3.460 123.857 120.400 -0.006 0.000 2.345 158 D HA 0.273 4.914 4.640 0.001 0.000 0.247 158 D C 0.206 176.474 176.300 -0.054 0.000 1.108 158 D CA 0.264 54.246 54.000 -0.029 0.000 0.894 158 D CB 0.469 41.251 40.800 -0.029 0.000 1.203 158 D HN 0.540 nan 8.370 nan 0.000 0.430 159 Q N -0.802 118.948 119.800 -0.083 0.000 2.434 159 Q HA -0.150 4.191 4.340 0.001 0.000 0.366 159 Q C -0.976 174.926 176.000 -0.163 0.000 1.398 159 Q CA 0.713 56.434 55.803 -0.137 0.000 1.074 159 Q CB -1.926 26.741 28.738 -0.118 0.000 1.236 159 Q HN 0.484 nan 8.270 nan 0.000 0.329 160 A N 0.466 123.180 122.820 -0.177 0.000 2.498 160 A HA 0.722 5.042 4.320 0.001 0.000 0.298 160 A C -0.969 176.509 177.584 -0.178 0.000 1.075 160 A CA -0.901 51.057 52.037 -0.131 0.000 0.714 160 A CB 0.974 19.956 19.000 -0.029 0.000 1.299 160 A HN 0.311 nan 8.150 nan 0.000 0.407 161 W N 0.544 121.846 121.300 0.003 0.000 2.184 161 W HA 0.640 5.301 4.660 0.001 0.000 0.338 161 W C 0.912 177.437 176.519 0.012 0.000 1.257 161 W CA 0.270 57.622 57.345 0.012 0.000 1.243 161 W CB 0.663 30.134 29.460 0.018 0.000 1.122 161 W HN 0.705 nan 8.180 nan 0.000 0.585 162 R N 1.330 121.987 120.500 0.263 0.000 2.514 162 R HA 0.652 4.993 4.340 0.001 0.000 0.296 162 R C -0.507 175.887 176.300 0.158 0.000 1.012 162 R CA -0.470 55.727 56.100 0.162 0.000 0.897 162 R CB 1.097 31.462 30.300 0.108 0.000 1.184 162 R HN 0.716 nan 8.270 nan 0.000 0.440 163 G N 2.521 111.399 108.800 0.130 0.000 2.660 163 G HA2 0.385 4.345 3.960 0.001 0.000 0.294 163 G HA3 0.385 4.345 3.960 0.001 0.000 0.294 163 G C -1.608 173.339 174.900 0.078 0.000 1.369 163 G CA -0.976 44.183 45.100 0.098 0.000 0.912 163 G HN 0.541 nan 8.290 nan 0.000 0.479 164 K N -0.526 119.908 120.400 0.057 0.000 2.159 164 K HA 0.845 5.165 4.320 0.001 0.000 0.266 164 K C 0.022 176.642 176.600 0.032 0.000 0.975 164 K CA -0.555 55.760 56.287 0.047 0.000 0.865 164 K CB 2.071 34.595 32.500 0.039 0.000 1.087 164 K HN 1.032 nan 8.250 nan 0.000 0.446 165 G N 1.316 110.133 108.800 0.028 0.000 2.489 165 G HA2 0.230 4.191 3.960 0.001 0.000 0.291 165 G HA3 0.230 4.191 3.960 0.001 0.000 0.291 165 G C -1.699 173.205 174.900 0.007 0.000 1.487 165 G CA -0.815 44.291 45.100 0.011 0.000 0.795 165 G HN 0.433 nan 8.290 nan 0.000 0.513 166 E N 0.174 120.371 120.200 -0.005 0.000 2.081 166 E HA 0.541 4.892 4.350 0.001 0.000 0.281 166 E C 0.377 176.963 176.600 -0.023 0.000 0.986 166 E CA -0.220 56.176 56.400 -0.008 0.000 0.796 166 E CB 1.395 31.090 29.700 -0.008 0.000 1.085 166 E HN 0.761 nan 8.360 nan 0.000 0.398 167 G N 2.326 111.112 108.800 -0.023 0.000 2.511 167 G HA2 0.706 4.667 3.960 0.001 0.000 0.318 167 G HA3 0.706 4.667 3.960 0.001 0.000 0.318 167 G C -0.459 174.426 174.900 -0.026 0.000 1.210 167 G CA -0.517 44.554 45.100 -0.047 0.000 0.969 167 G HN 0.318 nan 8.290 nan 0.000 0.484 168 L N -0.061 121.144 121.223 -0.030 0.000 2.260 168 L HA 0.548 4.889 4.340 0.001 0.000 0.265 168 L C -2.181 174.688 176.870 -0.002 0.000 1.015 168 L CA -2.144 52.689 54.840 -0.011 0.000 0.826 168 L CB 1.949 44.002 42.059 -0.011 0.000 1.373 168 L HN 0.281 nan 8.230 nan 0.000 0.450 169 P HA 0.259 nan 4.420 nan 0.000 0.274 169 P C 0.403 177.727 177.300 0.039 0.000 1.246 169 P CA 0.122 63.244 63.100 0.038 0.000 0.795 169 P CB 0.768 32.494 31.700 0.043 0.000 1.006 170 G N 0.179 109.019 108.800 0.066 0.000 2.143 170 G HA2 -0.306 3.654 3.960 0.001 0.000 0.249 170 G HA3 -0.306 3.654 3.960 0.001 0.000 0.249 170 G C 0.758 175.691 174.900 0.056 0.000 0.981 170 G CA 0.347 45.487 45.100 0.068 0.000 0.665 170 G HN 0.460 nan 8.290 nan 0.000 0.528 171 M N -0.200 119.426 119.600 0.043 0.000 2.558 171 M HA 0.120 4.601 4.480 0.001 0.000 0.255 171 M C 1.417 177.780 176.300 0.105 0.000 1.113 171 M CA 0.248 55.541 55.300 -0.011 0.000 1.097 171 M CB 0.126 32.609 32.600 -0.195 0.000 1.426 171 M HN 0.339 nan 8.290 nan 0.000 0.488 172 C N 1.668 121.104 119.300 0.225 0.000 2.611 172 C HA 0.249 4.709 4.460 0.001 0.000 0.416 172 C C 1.696 176.770 174.990 0.141 0.000 1.366 172 C CA 1.128 60.307 59.018 0.269 0.000 1.761 172 C CB -0.635 27.226 27.740 0.201 0.000 2.619 172 C HN 0.926 nan 8.230 nan 0.000 0.606 173 G N 2.722 111.608 108.800 0.143 0.000 2.179 173 G HA2 -0.068 3.893 3.960 0.001 0.000 0.220 173 G HA3 -0.068 3.893 3.960 0.001 0.000 0.220 173 G C 0.332 175.297 174.900 0.108 0.000 0.990 173 G CA 0.047 45.203 45.100 0.094 0.000 0.646 173 G HN 1.209 nan 8.290 nan 0.000 0.517 174 G N -0.063 108.809 108.800 0.119 0.000 2.562 174 G HA2 0.752 4.713 3.960 0.001 0.000 0.275 174 G HA3 0.752 4.713 3.960 0.001 0.000 0.275 174 G C 0.234 175.184 174.900 0.083 0.000 1.196 174 G CA 0.512 45.659 45.100 0.079 0.000 0.908 174 G HN 1.490 nan 8.290 nan 0.000 0.524 175 A N -0.205 122.634 122.820 0.032 0.000 2.305 175 A HA 0.598 4.919 4.320 0.001 0.000 0.322 175 A C -0.546 177.009 177.584 -0.049 0.000 1.187 175 A CA -0.539 51.495 52.037 -0.005 0.000 0.825 175 A CB 1.325 20.284 19.000 -0.068 0.000 1.164 175 A HN 0.799 nan 8.150 nan 0.000 0.498 176 L N 3.596 124.777 121.223 -0.071 0.000 2.281 176 L HA 0.527 4.868 4.340 0.001 0.000 0.285 176 L C -0.627 176.112 176.870 -0.219 0.000 1.074 176 L CA 0.203 54.962 54.840 -0.135 0.000 0.817 176 L CB 1.046 43.011 42.059 -0.156 0.000 1.168 176 L HN 0.380 nan 8.230 nan 0.000 0.434 177 V N 4.676 124.473 119.914 -0.194 0.000 2.384 177 V HA 0.410 4.531 4.120 0.001 0.000 0.287 177 V C 0.422 176.396 176.094 -0.200 0.000 1.020 177 V CA -0.579 61.600 62.300 -0.202 0.000 0.850 177 V CB 1.357 33.084 31.823 -0.159 0.000 0.987 177 V HN 0.887 nan 8.190 nan 0.000 0.436 178 S N 3.254 118.821 115.700 -0.221 0.000 2.579 178 S HA 0.088 4.559 4.470 0.001 0.000 0.275 178 S C 1.464 175.991 174.600 -0.122 0.000 1.345 178 S CA 0.176 58.258 58.200 -0.196 0.000 1.031 178 S CB 1.055 64.136 63.200 -0.198 0.000 0.892 178 S HN 1.072 nan 8.310 nan 0.000 0.529 179 S N 2.991 118.633 115.700 -0.097 0.000 2.496 179 S HA 0.050 4.521 4.470 0.001 0.000 0.224 179 S C 0.716 175.287 174.600 -0.047 0.000 0.996 179 S CA -0.152 58.009 58.200 -0.064 0.000 0.927 179 S CB -0.461 62.709 63.200 -0.050 0.000 0.774 179 S HN 0.726 nan 8.310 nan 0.000 0.524 180 N N 2.643 121.315 118.700 -0.048 0.000 2.406 180 N HA 0.103 4.843 4.740 0.001 0.000 0.274 180 N C 0.708 176.205 175.510 -0.021 0.000 1.249 180 N CA 0.225 53.259 53.050 -0.027 0.000 0.951 180 N CB 0.437 38.912 38.487 -0.019 0.000 1.241 180 N HN 0.511 nan 8.380 nan 0.000 0.485 181 Q N 0.952 120.744 119.800 -0.015 0.000 2.224 181 Q HA -0.105 4.236 4.340 0.001 0.000 0.203 181 Q C 1.583 177.583 176.000 0.001 0.000 0.970 181 Q CA 1.304 57.102 55.803 -0.009 0.000 0.865 181 Q CB 0.137 28.870 28.738 -0.008 0.000 0.922 181 Q HN 0.763 nan 8.270 nan 0.000 0.445 182 S N 0.316 116.017 115.700 0.003 0.000 2.515 182 S HA -0.057 4.414 4.470 0.001 0.000 0.231 182 S C 1.456 176.064 174.600 0.013 0.000 0.987 182 S CA 0.455 58.660 58.200 0.009 0.000 0.936 182 S CB -0.366 62.840 63.200 0.010 0.000 0.766 182 S HN 0.522 nan 8.310 nan 0.000 0.528 183 I N -2.812 117.765 120.570 0.012 0.000 3.762 183 I HA 0.482 4.652 4.170 0.001 0.000 0.333 183 I C -0.107 176.020 176.117 0.018 0.000 1.566 183 I CA -0.731 60.580 61.300 0.018 0.000 1.129 183 I CB -0.280 37.734 38.000 0.022 0.000 1.218 183 I HN -0.044 nan 8.210 nan 0.000 0.456 184 Q N 1.591 121.400 119.800 0.016 0.000 2.480 184 Q HA -0.280 4.060 4.340 0.001 0.000 0.265 184 Q C -0.032 175.975 176.000 0.012 0.000 1.072 184 Q CA 1.302 57.120 55.803 0.025 0.000 1.018 184 Q CB -2.509 26.259 28.738 0.050 0.000 1.433 184 Q HN 0.966 nan 8.270 nan 0.000 0.513 185 N N -2.876 115.814 118.700 -0.017 0.000 2.756 185 N HA -0.192 4.548 4.740 0.001 0.000 0.248 185 N C -0.273 175.195 175.510 -0.069 0.000 1.062 185 N CA 0.352 53.371 53.050 -0.050 0.000 0.696 185 N CB -0.861 37.595 38.487 -0.052 0.000 0.946 185 N HN 0.685 nan 8.380 nan 0.000 0.548 186 A N 0.218 123.004 122.820 -0.057 0.000 2.483 186 A HA 0.363 4.684 4.320 0.001 0.000 0.238 186 A C 0.741 178.228 177.584 -0.161 0.000 1.070 186 A CA -0.056 51.943 52.037 -0.063 0.000 0.770 186 A CB 0.265 19.258 19.000 -0.013 0.000 1.008 186 A HN 0.386 nan 8.150 nan 0.000 0.497 187 I N 2.212 122.635 120.570 -0.245 0.000 2.556 187 I HA 0.017 4.187 4.170 0.001 0.000 0.284 187 I C 0.787 176.749 176.117 -0.259 0.000 1.114 187 I CA 0.121 61.179 61.300 -0.403 0.000 1.418 187 I CB 0.485 37.949 38.000 -0.893 0.000 1.394 187 I HN 0.623 nan 8.210 nan 0.000 0.552 188 L N 5.336 126.411 121.223 -0.246 0.000 2.515 188 L HA 0.434 4.774 4.340 0.001 0.000 0.223 188 L C 1.036 177.988 176.870 0.138 0.000 1.079 188 L CA 0.149 54.877 54.840 -0.186 0.000 0.857 188 L CB -0.072 41.449 42.059 -0.897 0.000 1.050 188 L HN 0.907 nan 8.230 nan 0.000 0.476 189 G N -0.162 108.696 108.800 0.097 0.000 2.333 189 G HA2 0.286 4.246 3.960 0.001 0.000 0.288 189 G HA3 0.286 4.246 3.960 0.001 0.000 0.288 189 G C -1.954 173.052 174.900 0.176 0.000 1.286 189 G CA -0.649 44.603 45.100 0.253 0.000 0.865 189 G HN -0.214 nan 8.290 nan 0.000 0.506 190 I N 0.558 121.240 120.570 0.187 0.000 2.545 190 I HA 0.346 4.516 4.170 0.001 0.000 0.292 190 I C -0.224 175.974 176.117 0.134 0.000 1.040 190 I CA -0.879 60.515 61.300 0.157 0.000 1.068 190 I CB 1.498 39.588 38.000 0.150 0.000 1.251 190 I HN 0.711 nan 8.210 nan 0.000 0.424 191 H N 5.041 124.151 119.070 0.066 0.000 2.975 191 H HA 0.263 4.819 4.556 0.001 0.000 0.303 191 H C 0.716 176.086 175.328 0.071 0.000 1.023 191 H CA 0.421 56.501 56.048 0.053 0.000 1.473 191 H CB 0.893 30.674 29.762 0.032 0.000 1.498 191 H HN 0.382 nan 8.280 nan 0.000 0.549 192 V N 1.689 121.323 119.914 -0.467 0.000 3.473 192 V HA 0.660 4.781 4.120 0.001 0.000 0.253 192 V C 0.550 176.461 176.094 -0.304 0.000 1.340 192 V CA 0.512 62.713 62.300 -0.165 0.000 1.103 192 V CB -0.234 31.542 31.823 -0.078 0.000 0.881 192 V HN 0.781 nan 8.190 nan 0.000 0.451 193 A N -1.114 121.331 122.820 -0.625 0.000 2.599 193 A HA 0.963 5.284 4.320 0.001 0.000 0.290 193 A C -0.243 177.014 177.584 -0.545 0.000 1.101 193 A CA -0.086 51.591 52.037 -0.599 0.000 0.674 193 A CB 1.126 19.555 19.000 -0.951 0.000 1.277 193 A HN 1.717 nan 8.150 nan 0.000 0.419 194 G N -1.679 106.857 108.800 -0.440 0.000 2.349 194 G HA2 0.822 4.783 3.960 0.001 0.000 0.294 194 G HA3 0.822 4.783 3.960 0.001 0.000 0.294 194 G C -0.386 174.566 174.900 0.087 0.000 1.380 194 G CA 0.391 45.419 45.100 -0.120 0.000 0.811 194 G HN 2.567 nan 8.290 nan 0.000 0.519 195 G N -0.883 107.998 108.800 0.134 0.000 2.386 195 G HA2 0.492 4.453 3.960 0.001 0.000 0.302 195 G HA3 0.492 4.453 3.960 0.001 0.000 0.302 195 G C -0.435 174.524 174.900 0.099 0.000 1.629 195 G CA 0.268 45.438 45.100 0.116 0.000 0.917 195 G HN 1.766 nan 8.290 nan 0.000 0.676 196 N N -0.004 118.729 118.700 0.055 0.000 2.727 196 N HA -0.184 4.556 4.740 0.001 0.000 0.251 196 N C 1.046 176.585 175.510 0.049 0.000 1.040 196 N CA 1.853 54.930 53.050 0.045 0.000 0.712 196 N CB -1.252 37.263 38.487 0.045 0.000 0.912 196 N HN 1.663 nan 8.380 nan 0.000 0.545 197 S N -2.431 113.295 115.700 0.044 0.000 3.358 197 S HA -0.216 4.255 4.470 0.001 0.000 0.309 197 S C 0.170 174.805 174.600 0.057 0.000 1.247 197 S CA 0.931 59.156 58.200 0.041 0.000 0.961 197 S CB -0.568 62.651 63.200 0.030 0.000 1.074 197 S HN 0.522 nan 8.310 nan 0.000 0.625 198 I N 1.642 122.260 120.570 0.079 0.000 2.377 198 I HA 0.482 4.653 4.170 0.001 0.000 0.293 198 I C 0.186 176.365 176.117 0.104 0.000 0.987 198 I CA -0.403 60.954 61.300 0.095 0.000 1.185 198 I CB 1.368 39.442 38.000 0.122 0.000 1.341 198 I HN 0.098 nan 8.210 nan 0.000 0.455 199 L N 6.459 127.749 121.223 0.113 0.000 2.341 199 L HA 0.640 4.981 4.340 0.001 0.000 0.278 199 L C -0.508 176.433 176.870 0.118 0.000 1.005 199 L CA -0.865 54.081 54.840 0.177 0.000 0.818 199 L CB 2.201 44.385 42.059 0.208 0.000 1.259 199 L HN 0.158 nan 8.230 nan 0.000 0.418 200 V N 2.340 122.242 119.914 -0.021 0.000 2.407 200 V HA 0.731 4.852 4.120 0.001 0.000 0.291 200 V C -0.086 175.895 176.094 -0.188 0.000 1.018 200 V CA -0.445 61.789 62.300 -0.110 0.000 0.842 200 V CB 1.591 33.277 31.823 -0.229 0.000 0.996 200 V HN 0.840 nan 8.190 nan 0.000 0.426 201 A N 4.301 127.146 122.820 0.041 0.000 2.330 201 A HA 0.759 5.079 4.320 0.001 0.000 0.313 201 A C -0.371 177.320 177.584 0.178 0.000 1.124 201 A CA -0.869 51.225 52.037 0.095 0.000 0.774 201 A CB 1.149 20.265 19.000 0.193 0.000 1.198 201 A HN 0.714 nan 8.150 nan 0.000 0.465 202 K N 1.563 122.022 120.400 0.098 0.000 2.472 202 K HA 0.199 4.520 4.320 0.001 0.000 0.280 202 K C -0.138 176.576 176.600 0.191 0.000 1.028 202 K CA -0.031 56.312 56.287 0.093 0.000 1.045 202 K CB 0.036 32.565 32.500 0.048 0.000 0.902 202 K HN 0.684 nan 8.250 nan 0.000 0.478 203 L N 4.908 126.207 121.223 0.127 0.000 2.453 203 L HA 0.255 4.596 4.340 0.001 0.000 0.272 203 L C -1.104 175.867 176.870 0.168 0.000 1.182 203 L CA 0.255 55.231 54.840 0.227 0.000 0.858 203 L CB 0.701 42.737 42.059 -0.038 0.000 1.120 203 L HN 0.382 nan 8.230 nan 0.000 0.474 204 V N 4.661 124.725 119.914 0.250 0.000 2.447 204 V HA 0.422 4.542 4.120 0.001 0.000 0.292 204 V C 0.148 176.337 176.094 0.158 0.000 1.021 204 V CA -0.148 62.221 62.300 0.115 0.000 0.850 204 V CB 1.491 33.409 31.823 0.158 0.000 1.005 204 V HN 0.982 nan 8.190 nan 0.000 0.426 205 T N 0.932 115.477 114.554 -0.015 0.000 2.927 205 T HA 0.332 4.682 4.350 0.001 0.000 0.281 205 T C 0.815 175.446 174.700 -0.116 0.000 0.998 205 T CA -0.500 61.622 62.100 0.036 0.000 1.019 205 T CB 1.776 70.658 68.868 0.024 0.000 1.061 205 T HN 0.492 nan 8.240 nan 0.000 0.518 206 Q N -0.369 119.486 119.800 0.092 0.000 2.291 206 Q HA -0.127 4.214 4.340 0.001 0.000 0.206 206 Q C 1.468 177.492 176.000 0.040 0.000 0.976 206 Q CA 1.292 57.208 55.803 0.189 0.000 0.875 206 Q CB -0.062 28.799 28.738 0.205 0.000 0.927 206 Q HN 0.691 nan 8.270 nan 0.000 0.450 207 E N -0.584 119.584 120.200 -0.054 0.000 2.482 207 E HA -0.047 4.304 4.350 0.001 0.000 0.196 207 E C 1.272 177.771 176.600 -0.167 0.000 1.047 207 E CA 0.579 56.935 56.400 -0.073 0.000 0.869 207 E CB 0.174 29.845 29.700 -0.049 0.000 0.836 207 E HN 0.367 nan 8.360 nan 0.000 0.520 208 M N -0.807 118.582 119.600 -0.351 0.000 2.541 208 M HA 0.080 4.561 4.480 0.001 0.000 0.252 208 M C 0.328 176.318 176.300 -0.517 0.000 1.125 208 M CA 0.534 55.561 55.300 -0.454 0.000 1.091 208 M CB 0.123 32.371 32.600 -0.586 0.000 1.420 208 M HN 0.072 nan 8.290 nan 0.000 0.486 209 F N 1.429 121.259 119.950 -0.199 0.000 2.693 209 F HA 0.033 4.560 4.527 0.001 0.000 0.303 209 F C 2.252 177.923 175.800 -0.216 0.000 1.143 209 F CA -0.018 57.831 58.000 -0.251 0.000 1.389 209 F CB -0.917 37.923 39.000 -0.268 0.000 1.060 209 F HN 0.300 nan 8.300 nan 0.000 0.535 210 Q N 0.383 120.137 119.800 -0.078 0.000 2.133 210 Q HA -0.258 4.083 4.340 0.001 0.000 0.208 210 Q C 0.673 176.622 176.000 -0.084 0.000 0.991 210 Q CA 2.074 57.835 55.803 -0.069 0.000 0.867 210 Q CB -0.550 28.142 28.738 -0.076 0.000 0.911 210 Q HN 0.355 nan 8.270 nan 0.000 0.417 211 N N 0.314 118.939 118.700 -0.125 0.000 2.203 211 N HA 0.147 4.887 4.740 0.001 0.000 0.207 211 N C 1.465 176.849 175.510 -0.210 0.000 1.130 211 N CA 0.107 53.080 53.050 -0.129 0.000 0.861 211 N CB 0.409 38.833 38.487 -0.106 0.000 1.005 211 N HN 0.338 nan 8.380 nan 0.000 0.507 212 I N 1.006 121.391 120.570 -0.308 0.000 2.163 212 I HA -0.229 3.941 4.170 0.001 0.000 0.243 212 I C 0.629 176.553 176.117 -0.321 0.000 1.085 212 I CA 1.707 62.657 61.300 -0.584 0.000 1.347 212 I CB 0.253 37.895 38.000 -0.597 0.000 1.044 212 I HN -0.074 nan 8.210 nan 0.000 0.408 213 D N 0.917 121.229 120.400 -0.146 0.000 2.339 213 D HA 0.042 4.683 4.640 0.001 0.000 0.217 213 D C 0.279 176.586 176.300 0.012 0.000 1.050 213 D CA 0.188 54.169 54.000 -0.030 0.000 0.856 213 D CB 0.166 40.949 40.800 -0.028 0.000 0.922 213 D HN 0.403 nan 8.370 nan 0.000 0.518 214 K N 1.279 121.677 120.400 -0.004 0.000 2.382 214 K HA 0.049 4.369 4.320 0.001 0.000 0.275 214 K C 0.467 177.102 176.600 0.058 0.000 1.009 214 K CA -0.340 55.958 56.287 0.019 0.000 0.970 214 K CB 0.744 33.246 32.500 0.004 0.000 0.934 214 K HN -0.292 nan 8.250 nan 0.000 0.479 215 K N 3.336 123.765 120.400 0.049 0.000 2.402 215 K HA 0.053 4.374 4.320 0.001 0.000 0.285 215 K C -0.586 176.050 176.600 0.060 0.000 1.054 215 K CA 0.234 56.555 56.287 0.057 0.000 1.001 215 K CB -0.187 32.336 32.500 0.037 0.000 0.946 215 K HN 0.371 nan 8.250 nan 0.000 0.473 216 I N 4.420 125.038 120.570 0.080 0.000 2.618 216 I HA -0.035 4.135 4.170 0.001 0.000 0.284 216 I C 1.208 177.352 176.117 0.046 0.000 1.146 216 I CA 0.178 61.524 61.300 0.077 0.000 1.425 216 I CB 0.452 38.507 38.000 0.091 0.000 1.383 216 I HN 0.698 nan 8.210 nan 0.000 0.562 217 E N 0.000 120.222 120.200 0.037 0.000 2.725 217 E HA 0.000 4.351 4.350 0.001 0.000 0.291 217 E CA 0.000 56.414 56.400 0.024 0.000 0.976 217 E CB 0.000 29.711 29.700 0.019 0.000 0.812 217 E HN 0.000 nan 8.360 nan 0.000 0.440