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 1g2v_1_G DATA FIRST_RESID 2 DATA SEQUENCE KRKGIILAGG SGTRLHPATL AISKQLLPVY DKPMIYYPLS TLMLAGIREI DATA SEQUENCE LIISTPQDTP RFQQLLGDGS NWGLDLQYAV QPSPDGLAQA FLIGESFIGN DATA SEQUENCE DLSALVLGDN LYYGHDFHEL LGSASQRQTG ASVFAYHVLD PERYGVVEFD DATA SEQUENCE QGGKAISLEE KPLEPKSNYA VTGLYFYDQQ VVDIARDLKP SPRGELEITD DATA SEQUENCE VNRAYLERGQ LSVEIMGRGY AWLDTGTHDS LLEAGQFIAT LENRQGLKVA DATA SEQUENCE CPEEIAYRQK WIDAAQLEKL AAPLAKNGYG QYLKRLLTET VY 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.607 176.600 0.012 0.000 0.988 2 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 2 K CB 0.000 32.486 32.500 -0.023 0.000 1.064 3 R N 3.419 123.937 120.500 0.030 0.000 2.445 3 R HA 0.486 4.826 4.340 -0.000 0.000 0.308 3 R C -0.668 175.655 176.300 0.037 0.000 0.961 3 R CA -0.816 55.316 56.100 0.054 0.000 0.862 3 R CB 1.087 31.452 30.300 0.110 0.000 1.144 3 R HN 0.574 nan 8.270 nan 0.000 0.447 4 K N 1.403 121.826 120.400 0.039 0.000 2.098 4 K HA 0.437 4.757 4.320 -0.000 0.000 0.258 4 K C -0.155 176.550 176.600 0.176 0.000 0.973 4 K CA -0.691 55.638 56.287 0.069 0.000 0.898 4 K CB 2.002 34.456 32.500 -0.077 0.000 1.057 4 K HN 0.740 nan 8.250 nan 0.000 0.447 5 G N 1.331 110.265 108.800 0.223 0.000 2.498 5 G HA2 0.720 4.680 3.960 -0.000 0.000 0.312 5 G HA3 0.720 4.680 3.960 -0.000 0.000 0.312 5 G C -0.926 174.015 174.900 0.068 0.000 1.230 5 G CA -0.675 44.499 45.100 0.122 0.000 0.968 5 G HN 0.458 nan 8.290 nan 0.000 0.481 6 I N 0.344 120.897 120.570 -0.029 0.000 2.619 6 I HA 0.404 4.574 4.170 -0.000 0.000 0.292 6 I C -0.863 175.183 176.117 -0.119 0.000 1.100 6 I CA -0.696 60.512 61.300 -0.154 0.000 1.043 6 I CB 2.603 40.483 38.000 -0.201 0.000 1.239 6 I HN 0.194 nan 8.210 nan 0.000 0.420 7 I N 6.181 126.658 120.570 -0.155 0.000 2.389 7 I HA 0.254 4.424 4.170 -0.000 0.000 0.288 7 I C -0.792 175.247 176.117 -0.131 0.000 0.999 7 I CA -0.768 60.473 61.300 -0.098 0.000 1.129 7 I CB 1.942 39.887 38.000 -0.092 0.000 1.288 7 I HN 0.281 nan 8.210 nan 0.000 0.444 8 L N 7.189 128.369 121.223 -0.072 0.000 2.312 8 L HA 0.466 4.806 4.340 -0.000 0.000 0.287 8 L C 0.540 177.377 176.870 -0.055 0.000 1.091 8 L CA 0.224 55.022 54.840 -0.069 0.000 0.846 8 L CB 0.600 42.647 42.059 -0.019 0.000 1.219 8 L HN 0.715 nan 8.230 nan 0.000 0.439 9 A N 3.940 126.691 122.820 -0.115 0.000 2.985 9 A HA 0.721 5.041 4.320 -0.000 0.000 0.303 9 A C 0.586 178.158 177.584 -0.018 0.000 1.048 9 A CA 0.138 52.106 52.037 -0.114 0.000 1.016 9 A CB -0.322 18.460 19.000 -0.362 0.000 1.118 9 A HN 0.734 nan 8.150 nan 0.000 0.529 10 G N -0.441 108.371 108.800 0.019 0.000 3.134 10 G HA2 0.733 4.693 3.960 -0.000 0.000 0.158 10 G HA3 0.733 4.693 3.960 -0.000 0.000 0.158 10 G C 0.601 175.538 174.900 0.063 0.000 1.334 10 G CA -0.199 44.937 45.100 0.060 0.000 1.001 10 G HN 1.810 nan 8.290 nan 0.000 0.600 11 G N -1.922 106.908 108.800 0.050 0.000 2.661 11 G HA2 0.196 4.156 3.960 -0.000 0.000 0.685 11 G HA3 0.196 4.156 3.960 -0.000 0.000 0.685 11 G C 0.859 175.783 174.900 0.040 0.000 1.298 11 G CA 0.723 45.846 45.100 0.040 0.000 0.855 11 G HN 1.588 nan 8.290 nan 0.000 0.560 12 S N -0.915 114.802 115.700 0.029 0.000 2.439 12 S HA 0.382 4.852 4.470 -0.000 0.000 0.224 12 S C 2.433 177.020 174.600 -0.021 0.000 1.029 12 S CA 1.547 59.769 58.200 0.036 0.000 0.946 12 S CB 0.247 63.481 63.200 0.058 0.000 0.797 12 S HN 2.892 nan 8.310 nan 0.000 0.504 13 G N 1.356 110.112 108.800 -0.073 0.000 2.199 13 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.254 13 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.254 13 G C 1.145 175.814 174.900 -0.384 0.000 0.982 13 G CA 1.124 46.118 45.100 -0.177 0.000 0.632 13 G HN 1.003 nan 8.290 nan 0.000 0.529 14 T N -0.409 113.920 114.554 -0.375 0.000 2.653 14 T HA -0.318 4.032 4.350 -0.000 0.000 0.267 14 T C 2.063 176.643 174.700 -0.199 0.000 1.037 14 T CA 2.079 63.975 62.100 -0.341 0.000 1.159 14 T CB -0.489 68.438 68.868 0.098 0.000 0.859 14 T HN 0.607 nan 8.240 nan 0.000 0.449 15 R N 0.697 121.099 120.500 -0.163 0.000 2.226 15 R HA 0.061 4.401 4.340 -0.000 0.000 0.246 15 R C 2.272 178.388 176.300 -0.306 0.000 1.161 15 R CA 1.426 57.419 56.100 -0.178 0.000 0.997 15 R CB -0.459 29.730 30.300 -0.186 0.000 0.870 15 R HN 0.505 nan 8.270 nan 0.000 0.465 16 L N -1.028 120.015 121.223 -0.298 0.000 2.585 16 L HA 0.104 4.444 4.340 -0.000 0.000 0.226 16 L C 0.207 177.148 176.870 0.118 0.000 1.113 16 L CA -0.290 54.426 54.840 -0.206 0.000 0.876 16 L CB -0.160 41.816 42.059 -0.137 0.000 1.072 16 L HN 0.208 nan 8.230 nan 0.000 0.468 17 H N 1.266 120.396 119.070 0.099 0.000 3.073 17 H HA -0.047 4.509 4.556 -0.000 0.000 0.340 17 H C -1.463 173.957 175.328 0.154 0.000 1.054 17 H CA -0.679 55.431 56.048 0.102 0.000 1.372 17 H CB 0.453 30.249 29.762 0.056 0.000 1.314 17 H HN -0.038 nan 8.280 nan 0.000 0.603 18 P HA 0.114 nan 4.420 nan 0.000 0.262 18 P C 0.738 178.128 177.300 0.150 0.000 1.304 18 P CA 0.417 63.646 63.100 0.216 0.000 0.859 18 P CB 0.334 32.096 31.700 0.104 0.000 1.310 19 A N 0.912 123.806 122.820 0.125 0.000 1.892 19 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 19 A C 1.896 179.520 177.584 0.068 0.000 1.188 19 A CA 2.553 54.636 52.037 0.077 0.000 0.631 19 A CB -1.890 17.165 19.000 0.092 0.000 0.822 19 A HN 0.342 nan 8.150 nan 0.000 0.447 20 T N -1.620 112.969 114.554 0.057 0.000 3.272 20 T HA 0.405 4.755 4.350 -0.000 0.000 0.250 20 T C 1.124 175.875 174.700 0.085 0.000 1.082 20 T CA 0.374 62.487 62.100 0.022 0.000 0.968 20 T CB -0.219 68.602 68.868 -0.077 0.000 1.015 20 T HN 0.309 nan 8.240 nan 0.000 0.563 21 L N -0.087 121.235 121.223 0.166 0.000 2.446 21 L HA 0.324 4.664 4.340 -0.000 0.000 0.219 21 L C 2.904 179.814 176.870 0.068 0.000 1.116 21 L CA 0.554 55.482 54.840 0.147 0.000 0.844 21 L CB -0.482 41.655 42.059 0.130 0.000 0.970 21 L HN 0.344 nan 8.230 nan 0.000 0.457 22 A N -0.015 122.836 122.820 0.051 0.000 1.874 22 A HA 0.123 4.443 4.320 -0.000 0.000 0.214 22 A C 1.062 178.647 177.584 0.003 0.000 1.189 22 A CA 1.043 53.092 52.037 0.020 0.000 0.615 22 A CB 0.112 19.120 19.000 0.014 0.000 0.830 22 A HN 0.267 nan 8.150 nan 0.000 0.443 23 I N -1.336 119.236 120.570 0.004 0.000 2.841 23 I HA 0.300 4.470 4.170 -0.000 0.000 0.298 23 I C -0.035 176.080 176.117 -0.003 0.000 1.304 23 I CA -0.714 60.575 61.300 -0.018 0.000 1.019 23 I CB 2.119 40.096 38.000 -0.038 0.000 1.282 23 I HN 0.173 nan 8.210 nan 0.000 0.432 24 S N 5.493 121.189 115.700 -0.007 0.000 2.561 24 S HA -0.067 4.403 4.470 -0.000 0.000 0.294 24 S C 1.241 175.878 174.600 0.061 0.000 1.294 24 S CA 0.703 58.930 58.200 0.044 0.000 1.055 24 S CB 0.680 63.940 63.200 0.099 0.000 0.819 24 S HN 0.846 nan 8.310 nan 0.000 0.503 25 K N 2.590 123.031 120.400 0.069 0.000 2.063 25 K HA -0.197 4.123 4.320 -0.000 0.000 0.208 25 K C 1.806 178.474 176.600 0.113 0.000 1.048 25 K CA 2.000 58.323 56.287 0.061 0.000 0.928 25 K CB -0.255 32.264 32.500 0.033 0.000 0.713 25 K HN 0.748 nan 8.250 nan 0.000 0.442 26 Q N 0.329 120.251 119.800 0.204 0.000 2.500 26 Q HA -0.013 4.327 4.340 -0.000 0.000 0.213 26 Q C 1.430 177.634 176.000 0.340 0.000 0.974 26 Q CA 0.715 56.700 55.803 0.304 0.000 0.918 26 Q CB 0.140 29.099 28.738 0.369 0.000 0.980 26 Q HN 0.374 nan 8.270 nan 0.000 0.505 27 L N -0.733 120.591 121.223 0.168 0.000 2.554 27 L HA 0.182 4.522 4.340 -0.000 0.000 0.225 27 L C 0.225 177.109 176.870 0.024 0.000 1.104 27 L CA -0.230 54.638 54.840 0.047 0.000 0.866 27 L CB 0.049 42.026 42.059 -0.138 0.000 1.047 27 L HN 0.155 nan 8.230 nan 0.000 0.468 28 L N 0.841 122.086 121.223 0.037 0.000 2.473 28 L HA 0.151 4.491 4.340 -0.000 0.000 0.268 28 L C -2.146 174.741 176.870 0.027 0.000 1.215 28 L CA -1.744 53.107 54.840 0.019 0.000 0.823 28 L CB -0.405 41.670 42.059 0.026 0.000 1.099 28 L HN -0.203 nan 8.230 nan 0.000 0.483 29 P HA 0.151 nan 4.420 nan 0.000 0.279 29 P C -0.926 176.407 177.300 0.055 0.000 1.239 29 P CA -0.315 62.793 63.100 0.014 0.000 0.789 29 P CB 1.104 32.792 31.700 -0.021 0.000 0.933 30 V N 5.600 125.584 119.914 0.116 0.000 2.277 30 V HA 0.151 4.271 4.120 -0.000 0.000 0.269 30 V C 0.517 176.742 176.094 0.218 0.000 1.036 30 V CA 0.064 62.420 62.300 0.094 0.000 0.821 30 V CB -0.818 30.956 31.823 -0.082 0.000 1.052 30 V HN 0.674 nan 8.190 nan 0.000 0.462 31 Y N 4.637 124.949 120.300 0.021 0.000 2.745 31 Y HA -0.432 4.118 4.550 -0.000 0.000 0.477 31 Y C 1.405 177.319 175.900 0.023 0.000 1.099 31 Y CA 2.548 60.662 58.100 0.023 0.000 2.900 31 Y CB -1.007 37.473 38.460 0.033 0.000 1.080 31 Y HN 0.747 nan 8.280 nan 0.000 0.599 32 D N 1.078 121.350 120.400 -0.214 0.000 2.500 32 D HA 0.215 4.855 4.640 -0.000 0.000 0.217 32 D C -0.009 176.161 176.300 -0.216 0.000 1.159 32 D CA 0.591 54.352 54.000 -0.399 0.000 0.828 32 D CB 0.178 40.616 40.800 -0.605 0.000 1.039 32 D HN 0.700 nan 8.370 nan 0.000 0.512 33 K N -0.642 119.683 120.400 -0.126 0.000 2.551 33 K HA 0.588 4.908 4.320 -0.000 0.000 0.269 33 K C -3.421 173.023 176.600 -0.260 0.000 0.949 33 K CA -1.972 54.123 56.287 -0.319 0.000 0.849 33 K CB 1.760 34.042 32.500 -0.364 0.000 1.411 33 K HN -0.354 nan 8.250 nan 0.000 0.432 34 P HA -0.014 nan 4.420 nan 0.000 0.266 34 P C 0.612 177.938 177.300 0.042 0.000 1.195 34 P CA -0.218 62.771 63.100 -0.185 0.000 0.768 34 P CB 0.487 32.058 31.700 -0.216 0.000 0.838 35 M N 3.709 123.418 119.600 0.182 0.000 2.195 35 M HA -0.192 4.288 4.480 -0.000 0.000 0.260 35 M C 1.533 178.078 176.300 0.409 0.000 1.066 35 M CA 1.898 57.392 55.300 0.325 0.000 1.089 35 M CB -0.414 32.304 32.600 0.197 0.000 1.377 35 M HN 0.343 nan 8.290 nan 0.000 0.411 36 I N -0.371 120.414 120.570 0.359 0.000 3.001 36 I HA -0.258 3.912 4.170 -0.000 0.000 0.268 36 I C 1.209 177.580 176.117 0.424 0.000 1.267 36 I CA 0.716 62.232 61.300 0.361 0.000 1.472 36 I CB -0.124 38.085 38.000 0.348 0.000 1.089 36 I HN 0.270 nan 8.210 nan 0.000 0.468 37 Y N 0.241 120.631 120.300 0.149 0.000 2.274 37 Y HA -0.245 4.305 4.550 -0.000 0.000 0.290 37 Y C 2.086 177.962 175.900 -0.039 0.000 1.145 37 Y CA 1.174 59.286 58.100 0.020 0.000 1.203 37 Y CB -1.207 37.161 38.460 -0.154 0.000 0.984 37 Y HN 0.246 nan 8.280 nan 0.000 0.533 38 Y N -0.124 120.366 120.300 0.318 0.000 2.070 38 Y HA -0.188 4.362 4.550 -0.000 0.000 0.279 38 Y C -0.077 175.969 175.900 0.243 0.000 1.134 38 Y CA 1.659 59.908 58.100 0.248 0.000 1.113 38 Y CB -2.172 36.400 38.460 0.187 0.000 0.981 38 Y HN 0.080 nan 8.280 nan 0.000 0.487 39 P HA -0.159 nan 4.420 nan 0.000 0.217 39 P C 1.825 179.255 177.300 0.217 0.000 1.150 39 P CA 1.133 64.406 63.100 0.288 0.000 0.832 39 P CB -0.102 31.739 31.700 0.235 0.000 0.787 40 L N 0.996 122.334 121.223 0.193 0.000 1.990 40 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 40 L C 2.451 179.411 176.870 0.151 0.000 1.072 40 L CA 2.807 57.739 54.840 0.153 0.000 0.755 40 L CB -1.756 40.394 42.059 0.151 0.000 0.889 40 L HN 0.054 nan 8.230 nan 0.000 0.432 41 S N -2.833 112.952 115.700 0.142 0.000 2.419 41 S HA -0.190 4.280 4.470 -0.000 0.000 0.233 41 S C 1.864 176.579 174.600 0.192 0.000 1.016 41 S CA 1.510 59.790 58.200 0.132 0.000 0.974 41 S CB -1.099 62.169 63.200 0.112 0.000 0.786 41 S HN 0.574 nan 8.310 nan 0.000 0.492 42 T N 3.179 117.884 114.554 0.252 0.000 2.674 42 T HA 0.084 4.434 4.350 -0.000 0.000 0.265 42 T C 1.717 176.506 174.700 0.148 0.000 1.039 42 T CA 1.644 63.909 62.100 0.275 0.000 1.150 42 T CB -0.604 68.473 68.868 0.348 0.000 0.864 42 T HN 0.364 nan 8.240 nan 0.000 0.427 43 L N 0.386 121.684 121.223 0.126 0.000 2.043 43 L HA -0.161 4.179 4.340 -0.000 0.000 0.212 43 L C 2.713 179.670 176.870 0.146 0.000 1.075 43 L CA 1.429 56.326 54.840 0.096 0.000 0.752 43 L CB -0.664 41.444 42.059 0.083 0.000 0.891 43 L HN 0.325 nan 8.230 nan 0.000 0.432 44 M N -0.553 119.156 119.600 0.181 0.000 2.086 44 M HA -0.218 4.262 4.480 -0.000 0.000 0.261 44 M C 2.229 178.601 176.300 0.120 0.000 1.067 44 M CA 1.786 57.245 55.300 0.265 0.000 1.116 44 M CB -0.422 32.319 32.600 0.235 0.000 1.348 44 M HN 0.222 nan 8.290 nan 0.000 0.407 45 L N -0.296 120.954 121.223 0.045 0.000 2.362 45 L HA -0.056 4.284 4.340 -0.000 0.000 0.219 45 L C 2.277 179.078 176.870 -0.114 0.000 1.134 45 L CA 0.318 55.122 54.840 -0.060 0.000 0.807 45 L CB -0.634 41.433 42.059 0.013 0.000 0.927 45 L HN 0.246 nan 8.230 nan 0.000 0.447 46 A N -0.186 122.623 122.820 -0.019 0.000 2.302 46 A HA 0.362 4.682 4.320 -0.000 0.000 0.219 46 A C 1.702 179.324 177.584 0.063 0.000 1.243 46 A CA 0.572 52.612 52.037 0.005 0.000 0.856 46 A CB -0.606 18.486 19.000 0.154 0.000 0.893 46 A HN 0.480 nan 8.150 nan 0.000 0.491 47 G N -0.709 108.153 108.800 0.103 0.000 2.143 47 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.248 47 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.248 47 G C 0.045 175.125 174.900 0.300 0.000 0.991 47 G CA 0.364 45.613 45.100 0.248 0.000 0.689 47 G HN 0.505 nan 8.290 nan 0.000 0.522 48 I N -0.295 120.423 120.570 0.247 0.000 2.365 48 I HA 0.406 4.576 4.170 -0.000 0.000 0.291 48 I C 1.495 177.638 176.117 0.044 0.000 1.004 48 I CA -0.615 60.758 61.300 0.122 0.000 1.311 48 I CB 1.328 39.390 38.000 0.102 0.000 1.401 48 I HN 0.045 nan 8.210 nan 0.000 0.491 49 R N 3.091 123.496 120.500 -0.159 0.000 2.373 49 R HA 0.173 4.513 4.340 -0.000 0.000 0.221 49 R C 0.080 176.283 176.300 -0.161 0.000 0.893 49 R CA 0.019 55.903 56.100 -0.360 0.000 1.049 49 R CB 0.662 30.546 30.300 -0.694 0.000 1.119 49 R HN 0.561 nan 8.270 nan 0.000 0.535 50 E N 1.499 121.665 120.200 -0.058 0.000 2.145 50 E HA 0.402 4.752 4.350 -0.000 0.000 0.262 50 E C -1.226 175.495 176.600 0.202 0.000 0.883 50 E CA -0.289 56.130 56.400 0.032 0.000 0.748 50 E CB 0.930 30.616 29.700 -0.024 0.000 1.140 50 E HN 0.027 nan 8.360 nan 0.000 0.417 51 I N 4.234 124.910 120.570 0.177 0.000 2.686 51 I HA 0.302 4.472 4.170 -0.000 0.000 0.295 51 I C -1.322 174.621 176.117 -0.290 0.000 1.114 51 I CA -1.131 60.201 61.300 0.054 0.000 1.038 51 I CB 1.997 39.981 38.000 -0.026 0.000 1.238 51 I HN 0.451 nan 8.210 nan 0.000 0.420 52 L N 7.064 127.903 121.223 -0.640 0.000 2.313 52 L HA 0.622 4.962 4.340 -0.000 0.000 0.283 52 L C -1.060 175.479 176.870 -0.552 0.000 1.013 52 L CA -0.054 54.247 54.840 -0.897 0.000 0.816 52 L CB 1.250 42.365 42.059 -1.572 0.000 1.236 52 L HN 0.382 nan 8.230 nan 0.000 0.419 53 I N 6.284 126.536 120.570 -0.531 0.000 2.362 53 I HA 0.395 4.565 4.170 -0.000 0.000 0.289 53 I C -0.512 175.451 176.117 -0.256 0.000 0.994 53 I CA -0.363 60.706 61.300 -0.385 0.000 1.158 53 I CB 1.442 39.196 38.000 -0.411 0.000 1.315 53 I HN 0.513 nan 8.210 nan 0.000 0.451 54 I N 5.336 125.775 120.570 -0.218 0.000 2.412 54 I HA 0.461 4.631 4.170 -0.000 0.000 0.296 54 I C 0.157 176.216 176.117 -0.098 0.000 0.987 54 I CA 0.023 61.244 61.300 -0.132 0.000 1.180 54 I CB 1.893 39.812 38.000 -0.135 0.000 1.340 54 I HN 0.525 nan 8.210 nan 0.000 0.455 55 S N 2.465 118.162 115.700 -0.006 0.000 2.752 55 S HA 0.477 4.947 4.470 -0.000 0.000 0.284 55 S C -0.458 174.195 174.600 0.089 0.000 1.189 55 S CA -0.535 57.700 58.200 0.059 0.000 0.835 55 S CB 1.496 64.807 63.200 0.184 0.000 1.192 55 S HN 0.750 nan 8.310 nan 0.000 0.506 56 T N 1.128 115.751 114.554 0.115 0.000 2.855 56 T HA 0.260 4.610 4.350 -0.000 0.000 0.322 56 T C -1.971 172.779 174.700 0.082 0.000 1.088 56 T CA -0.539 61.612 62.100 0.086 0.000 1.104 56 T CB -0.107 68.812 68.868 0.084 0.000 0.996 56 T HN 0.367 nan 8.240 nan 0.000 0.549 57 P HA -0.155 nan 4.420 nan 0.000 0.216 57 P C 1.919 179.243 177.300 0.040 0.000 1.153 57 P CA 1.169 64.295 63.100 0.044 0.000 0.848 57 P CB -0.057 31.661 31.700 0.030 0.000 0.787 58 Q N -0.639 119.183 119.800 0.037 0.000 2.230 58 Q HA -0.108 4.232 4.340 -0.000 0.000 0.202 58 Q C 1.023 177.033 176.000 0.016 0.000 0.963 58 Q CA 1.446 57.261 55.803 0.020 0.000 0.866 58 Q CB -1.121 27.626 28.738 0.014 0.000 0.931 58 Q HN 0.270 nan 8.270 nan 0.000 0.452 59 D N 0.796 121.228 120.400 0.053 0.000 2.333 59 D HA 0.011 4.651 4.640 -0.000 0.000 0.208 59 D C 1.455 177.826 176.300 0.119 0.000 0.984 59 D CA 0.736 54.758 54.000 0.036 0.000 0.873 59 D CB 0.133 40.989 40.800 0.092 0.000 0.935 59 D HN 0.205 nan 8.370 nan 0.000 0.521 60 T N 1.675 116.338 114.554 0.182 0.000 2.665 60 T HA -0.130 4.220 4.350 -0.000 0.000 0.268 60 T C -0.904 173.821 174.700 0.041 0.000 1.035 60 T CA 1.306 63.527 62.100 0.201 0.000 1.151 60 T CB -0.831 68.109 68.868 0.120 0.000 0.862 60 T HN 0.169 nan 8.240 nan 0.000 0.438 61 P HA -0.023 nan 4.420 nan 0.000 0.218 61 P C 1.370 178.599 177.300 -0.120 0.000 1.148 61 P CA 1.111 64.151 63.100 -0.100 0.000 0.822 61 P CB -0.039 31.619 31.700 -0.072 0.000 0.784 62 R N -1.821 118.600 120.500 -0.131 0.000 2.093 62 R HA 0.019 4.359 4.340 -0.000 0.000 0.224 62 R C 2.217 178.392 176.300 -0.209 0.000 1.101 62 R CA 1.031 57.006 56.100 -0.209 0.000 0.979 62 R CB -0.853 29.257 30.300 -0.316 0.000 0.877 62 R HN 0.232 nan 8.270 nan 0.000 0.441 63 F N 1.530 121.468 119.950 -0.019 0.000 2.134 63 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 63 F C 2.713 178.487 175.800 -0.044 0.000 1.097 63 F CA 1.265 59.296 58.000 0.052 0.000 1.264 63 F CB -0.196 38.909 39.000 0.175 0.000 1.001 63 F HN 0.037 nan 8.300 nan 0.000 0.479 64 Q N -0.035 119.655 119.800 -0.184 0.000 2.096 64 Q HA -0.293 4.047 4.340 -0.000 0.000 0.204 64 Q C 2.305 178.208 176.000 -0.161 0.000 0.982 64 Q CA 1.769 57.286 55.803 -0.476 0.000 0.850 64 Q CB -0.275 28.101 28.738 -0.603 0.000 0.901 64 Q HN 0.483 nan 8.270 nan 0.000 0.422 65 Q N 0.093 119.824 119.800 -0.116 0.000 2.224 65 Q HA -0.176 4.164 4.340 -0.000 0.000 0.203 65 Q C 1.952 177.934 176.000 -0.029 0.000 0.970 65 Q CA 0.886 56.645 55.803 -0.074 0.000 0.865 65 Q CB 0.090 28.781 28.738 -0.077 0.000 0.922 65 Q HN 0.338 nan 8.270 nan 0.000 0.445 66 L N -0.395 120.836 121.223 0.014 0.000 2.127 66 L HA 0.026 4.366 4.340 -0.000 0.000 0.203 66 L C 1.678 178.599 176.870 0.084 0.000 1.080 66 L CA 1.377 56.263 54.840 0.077 0.000 0.768 66 L CB 0.049 42.188 42.059 0.133 0.000 0.924 66 L HN 0.226 nan 8.230 nan 0.000 0.444 67 L N -1.019 120.261 121.223 0.096 0.000 2.515 67 L HA 0.417 4.757 4.340 -0.000 0.000 0.223 67 L C 1.424 178.223 176.870 -0.119 0.000 1.079 67 L CA 0.225 55.054 54.840 -0.018 0.000 0.857 67 L CB -0.741 41.408 42.059 0.151 0.000 1.050 67 L HN 0.456 nan 8.230 nan 0.000 0.476 68 G N 2.172 110.959 108.800 -0.022 0.000 2.575 68 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.267 68 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.267 68 G C 0.199 175.129 174.900 0.050 0.000 1.264 68 G CA 0.392 45.469 45.100 -0.039 0.000 0.935 68 G HN 0.496 nan 8.290 nan 0.000 0.568 69 D N 0.238 120.635 120.400 -0.006 0.000 2.339 69 D HA 0.385 5.025 4.640 -0.000 0.000 0.217 69 D C 1.849 178.127 176.300 -0.035 0.000 1.050 69 D CA 1.281 55.302 54.000 0.034 0.000 0.856 69 D CB -0.217 40.599 40.800 0.027 0.000 0.922 69 D HN 2.213 nan 8.370 nan 0.000 0.518 70 G N 0.437 109.158 108.800 -0.132 0.000 2.225 70 G HA2 -0.406 3.554 3.960 -0.000 0.000 0.254 70 G HA3 -0.406 3.554 3.960 -0.000 0.000 0.254 70 G C 1.381 176.224 174.900 -0.095 0.000 0.988 70 G CA 1.001 46.006 45.100 -0.158 0.000 0.625 70 G HN 0.662 nan 8.290 nan 0.000 0.527 71 S N 0.823 116.481 115.700 -0.070 0.000 2.387 71 S HA -0.181 4.289 4.470 -0.000 0.000 0.230 71 S C 1.895 176.505 174.600 0.016 0.000 1.035 71 S CA 1.724 59.914 58.200 -0.017 0.000 1.014 71 S CB -0.374 62.818 63.200 -0.014 0.000 0.836 71 S HN 0.480 nan 8.310 nan 0.000 0.466 72 N N 0.335 118.998 118.700 -0.062 0.000 2.364 72 N HA -0.035 4.705 4.740 -0.000 0.000 0.183 72 N C 0.187 175.873 175.510 0.293 0.000 1.022 72 N CA 0.935 54.003 53.050 0.031 0.000 0.883 72 N CB -0.309 38.134 38.487 -0.073 0.000 0.965 72 N HN 0.648 nan 8.380 nan 0.000 0.438 73 W N -0.195 121.157 121.300 0.086 0.000 2.966 73 W HA 0.461 5.121 4.660 0.000 0.000 0.406 73 W C 1.191 177.812 176.519 0.171 0.000 1.027 73 W CA -0.351 57.068 57.345 0.123 0.000 1.930 73 W CB -0.776 28.747 29.460 0.105 0.000 1.144 73 W HN 0.052 nan 8.180 nan 0.000 0.626 74 G N 0.798 109.780 108.800 0.302 0.000 2.168 74 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.263 74 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.263 74 G C 0.153 175.071 174.900 0.028 0.000 0.977 74 G CA 0.394 45.605 45.100 0.185 0.000 0.659 74 G HN 0.202 nan 8.290 nan 0.000 0.533 75 L N -0.380 120.893 121.223 0.083 0.000 2.416 75 L HA 0.713 5.053 4.340 -0.000 0.000 0.263 75 L C -0.040 176.806 176.870 -0.040 0.000 1.065 75 L CA -0.927 53.907 54.840 -0.009 0.000 0.798 75 L CB 1.167 43.288 42.059 0.104 0.000 1.267 75 L HN 0.079 nan 8.230 nan 0.000 0.467 76 D N 1.436 121.805 120.400 -0.052 0.000 2.408 76 D HA 0.398 5.038 4.640 -0.000 0.000 0.261 76 D C -1.072 175.218 176.300 -0.017 0.000 1.190 76 D CA -0.236 53.746 54.000 -0.030 0.000 0.910 76 D CB 0.517 41.297 40.800 -0.033 0.000 1.097 76 D HN 0.251 nan 8.370 nan 0.000 0.522 77 L N 2.239 123.436 121.223 -0.044 0.000 2.325 77 L HA 0.531 4.871 4.340 -0.000 0.000 0.279 77 L C 0.514 177.279 176.870 -0.176 0.000 1.054 77 L CA -0.646 54.107 54.840 -0.145 0.000 0.804 77 L CB 1.613 43.563 42.059 -0.181 0.000 1.200 77 L HN 0.253 nan 8.230 nan 0.000 0.436 78 Q N 1.097 120.676 119.800 -0.368 0.000 2.495 78 Q HA 0.565 4.905 4.340 -0.000 0.000 0.287 78 Q C -1.889 173.723 176.000 -0.647 0.000 1.078 78 Q CA -0.813 54.813 55.803 -0.296 0.000 0.793 78 Q CB 3.144 31.834 28.738 -0.081 0.000 1.459 78 Q HN 0.355 nan 8.270 nan 0.000 0.422 79 Y N -0.576 119.672 120.300 -0.085 0.000 2.512 79 Y HA 0.809 5.359 4.550 -0.000 0.000 0.348 79 Y C -0.470 175.381 175.900 -0.081 0.000 0.990 79 Y CA -0.782 57.266 58.100 -0.088 0.000 1.033 79 Y CB 2.418 40.859 38.460 -0.031 0.000 1.259 79 Y HN 0.671 nan 8.280 nan 0.000 0.461 80 A N 1.187 124.032 122.820 0.042 0.000 2.587 80 A HA 0.819 5.139 4.320 -0.000 0.000 0.293 80 A C -1.811 175.788 177.584 0.026 0.000 1.087 80 A CA -0.756 51.291 52.037 0.017 0.000 0.692 80 A CB 1.158 20.129 19.000 -0.048 0.000 1.291 80 A HN 0.458 nan 8.150 nan 0.000 0.407 81 V N 1.143 121.074 119.914 0.027 0.000 2.617 81 V HA 0.479 4.599 4.120 -0.000 0.000 0.298 81 V C 0.236 176.336 176.094 0.011 0.000 1.048 81 V CA -0.306 62.012 62.300 0.029 0.000 0.964 81 V CB 1.547 33.390 31.823 0.033 0.000 1.004 81 V HN 0.899 nan 8.190 nan 0.000 0.466 82 Q N 5.421 125.229 119.800 0.013 0.000 2.394 82 Q HA 0.339 4.679 4.340 -0.000 0.000 0.259 82 Q C -1.994 174.017 176.000 0.018 0.000 1.021 82 Q CA -1.707 54.100 55.803 0.007 0.000 0.805 82 Q CB 1.961 30.699 28.738 0.000 0.000 1.226 82 Q HN 0.449 nan 8.270 nan 0.000 0.476 83 P HA -0.113 nan 4.420 nan 0.000 0.218 83 P C -0.376 176.937 177.300 0.021 0.000 1.146 83 P CA 0.925 64.037 63.100 0.019 0.000 0.813 83 P CB 0.344 32.054 31.700 0.015 0.000 0.778 84 S N -2.411 113.301 115.700 0.020 0.000 2.535 84 S HA 0.418 4.888 4.470 -0.000 0.000 0.272 84 S C -2.973 171.640 174.600 0.021 0.000 1.149 84 S CA -1.418 56.795 58.200 0.022 0.000 0.888 84 S CB 1.081 64.293 63.200 0.019 0.000 1.110 84 S HN -0.272 nan 8.310 nan 0.000 0.463 85 P HA 0.320 nan 4.420 nan 0.000 0.237 85 P C -0.593 176.720 177.300 0.022 0.000 1.788 85 P CA -0.040 63.074 63.100 0.024 0.000 1.061 85 P CB -0.196 31.521 31.700 0.029 0.000 1.967 86 D N 1.229 121.641 120.400 0.018 0.000 2.342 86 D HA 0.290 4.930 4.640 -0.000 0.000 0.221 86 D C 1.074 177.385 176.300 0.019 0.000 1.101 86 D CA 0.547 54.558 54.000 0.018 0.000 0.837 86 D CB 0.443 41.252 40.800 0.015 0.000 0.938 86 D HN 0.371 nan 8.370 nan 0.000 0.508 87 G N -0.112 108.701 108.800 0.022 0.000 2.326 87 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.478 87 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.478 87 G C 0.428 175.343 174.900 0.025 0.000 1.551 87 G CA -0.881 44.236 45.100 0.027 0.000 0.946 87 G HN 0.086 nan 8.290 nan 0.000 0.671 88 L N 0.917 122.161 121.223 0.035 0.000 2.191 88 L HA 0.006 4.346 4.340 -0.000 0.000 0.212 88 L C 3.127 180.011 176.870 0.024 0.000 1.103 88 L CA 1.845 56.702 54.840 0.029 0.000 0.769 88 L CB -0.490 41.599 42.059 0.050 0.000 0.908 88 L HN 0.820 nan 8.230 nan 0.000 0.438 89 A N -0.501 122.349 122.820 0.051 0.000 2.067 89 A HA -0.203 4.117 4.320 -0.000 0.000 0.219 89 A C 2.238 179.884 177.584 0.103 0.000 1.158 89 A CA 1.104 53.211 52.037 0.116 0.000 0.661 89 A CB -0.368 18.672 19.000 0.066 0.000 0.801 89 A HN 0.462 nan 8.150 nan 0.000 0.452 90 Q N -0.741 119.078 119.800 0.031 0.000 2.291 90 Q HA -0.122 4.218 4.340 -0.000 0.000 0.206 90 Q C 2.311 178.287 176.000 -0.041 0.000 0.976 90 Q CA 0.857 56.666 55.803 0.010 0.000 0.875 90 Q CB -0.373 28.365 28.738 -0.000 0.000 0.927 90 Q HN 0.735 nan 8.270 nan 0.000 0.450 91 A N 0.350 123.095 122.820 -0.124 0.000 1.927 91 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 91 A C 1.586 178.957 177.584 -0.356 0.000 1.185 91 A CA 1.483 53.337 52.037 -0.304 0.000 0.639 91 A CB -0.805 17.892 19.000 -0.504 0.000 0.820 91 A HN 0.400 nan 8.150 nan 0.000 0.451 92 F N -0.456 119.473 119.950 -0.035 0.000 2.456 92 F HA 0.076 4.603 4.527 -0.000 0.000 0.298 92 F C 1.991 177.782 175.800 -0.014 0.000 1.104 92 F CA 0.583 58.565 58.000 -0.029 0.000 1.435 92 F CB -0.190 38.761 39.000 -0.081 0.000 1.078 92 F HN 0.105 nan 8.300 nan 0.000 0.546 93 L N -0.409 120.876 121.223 0.104 0.000 2.049 93 L HA -0.123 4.217 4.340 -0.000 0.000 0.203 93 L C 2.313 179.204 176.870 0.035 0.000 1.074 93 L CA 1.195 56.073 54.840 0.063 0.000 0.749 93 L CB -0.704 41.380 42.059 0.041 0.000 0.907 93 L HN 0.074 nan 8.230 nan 0.000 0.439 94 I N 0.399 120.969 120.570 0.002 0.000 2.264 94 I HA -0.219 3.951 4.170 -0.000 0.000 0.248 94 I C 2.114 178.227 176.117 -0.007 0.000 1.111 94 I CA 1.557 62.849 61.300 -0.013 0.000 1.382 94 I CB -0.558 37.416 38.000 -0.043 0.000 1.060 94 I HN 0.286 nan 8.210 nan 0.000 0.418 95 G N -0.372 108.418 108.800 -0.016 0.000 3.233 95 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.227 95 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.227 95 G C 1.205 176.198 174.900 0.156 0.000 1.175 95 G CA -0.103 45.020 45.100 0.039 0.000 0.781 95 G HN 0.393 nan 8.290 nan 0.000 0.542 96 E N 1.482 121.753 120.200 0.118 0.000 2.021 96 E HA -0.251 4.099 4.350 -0.000 0.000 0.200 96 E C 2.662 179.330 176.600 0.115 0.000 1.015 96 E CA 2.007 58.478 56.400 0.119 0.000 0.824 96 E CB -0.137 29.611 29.700 0.081 0.000 0.762 96 E HN 0.448 nan 8.360 nan 0.000 0.454 97 S N -0.356 115.406 115.700 0.103 0.000 2.423 97 S HA -0.159 4.311 4.470 -0.000 0.000 0.231 97 S C 1.904 176.570 174.600 0.110 0.000 1.014 97 S CA 0.819 59.069 58.200 0.084 0.000 0.965 97 S CB -0.585 62.655 63.200 0.068 0.000 0.785 97 S HN 0.480 nan 8.310 nan 0.000 0.495 98 F N 2.180 122.132 119.950 0.003 0.000 2.186 98 F HA 0.122 4.649 4.527 -0.000 0.000 0.299 98 F C 1.795 177.598 175.800 0.005 0.000 1.090 98 F CA 1.136 59.132 58.000 -0.007 0.000 1.307 98 F CB -0.247 38.738 39.000 -0.024 0.000 1.019 98 F HN 0.159 nan 8.300 nan 0.000 0.489 99 I N 0.009 120.622 120.570 0.072 0.000 2.286 99 I HA -0.001 4.169 4.170 -0.000 0.000 0.245 99 I C 2.050 178.118 176.117 -0.081 0.000 1.104 99 I CA 0.858 62.141 61.300 -0.029 0.000 1.397 99 I CB -1.193 36.904 38.000 0.163 0.000 1.072 99 I HN 0.449 nan 8.210 nan 0.000 0.417 100 G N 1.322 110.105 108.800 -0.028 0.000 2.583 100 G HA2 -0.346 3.614 3.960 -0.000 0.000 0.292 100 G HA3 -0.346 3.614 3.960 -0.000 0.000 0.292 100 G C 0.395 175.288 174.900 -0.012 0.000 1.203 100 G CA 0.437 45.518 45.100 -0.032 0.000 0.987 100 G HN 0.331 nan 8.290 nan 0.000 0.554 101 N N 2.501 121.188 118.700 -0.023 0.000 2.320 101 N HA 0.217 4.957 4.740 -0.000 0.000 0.237 101 N C -0.296 175.210 175.510 -0.007 0.000 1.129 101 N CA 0.303 53.348 53.050 -0.008 0.000 0.854 101 N CB 0.052 38.533 38.487 -0.010 0.000 1.083 101 N HN 0.475 nan 8.380 nan 0.000 0.504 102 D N 0.050 120.440 120.400 -0.016 0.000 2.388 102 D HA 0.263 4.903 4.640 -0.000 0.000 0.254 102 D C 0.900 177.224 176.300 0.039 0.000 1.111 102 D CA -0.423 53.573 54.000 -0.007 0.000 0.993 102 D CB 1.780 42.549 40.800 -0.053 0.000 1.118 102 D HN -0.057 nan 8.370 nan 0.000 0.502 103 L N 0.406 121.660 121.223 0.052 0.000 2.473 103 L HA 0.199 4.539 4.340 -0.000 0.000 0.268 103 L C 0.982 177.926 176.870 0.124 0.000 1.215 103 L CA 0.185 55.083 54.840 0.096 0.000 0.823 103 L CB 0.434 42.547 42.059 0.090 0.000 1.099 103 L HN 0.463 nan 8.230 nan 0.000 0.483 104 S N 0.260 116.072 115.700 0.187 0.000 2.685 104 S HA 0.929 5.399 4.470 -0.000 0.000 0.282 104 S C -1.058 173.651 174.600 0.182 0.000 1.159 104 S CA -0.516 57.817 58.200 0.222 0.000 0.833 104 S CB 2.234 65.644 63.200 0.349 0.000 1.151 104 S HN 0.856 nan 8.310 nan 0.000 0.485 105 A N 0.338 123.225 122.820 0.112 0.000 2.488 105 A HA 0.765 5.085 4.320 -0.000 0.000 0.298 105 A C -1.753 175.839 177.584 0.013 0.000 1.044 105 A CA -0.597 51.364 52.037 -0.126 0.000 0.693 105 A CB 1.553 20.263 19.000 -0.483 0.000 1.272 105 A HN 1.393 nan 8.150 nan 0.000 0.402 106 L N 2.533 123.811 121.223 0.091 0.000 2.356 106 L HA 0.849 5.189 4.340 -0.000 0.000 0.277 106 L C -1.251 175.723 176.870 0.174 0.000 0.996 106 L CA -0.624 54.320 54.840 0.174 0.000 0.822 106 L CB 1.681 43.971 42.059 0.384 0.000 1.256 106 L HN 0.830 nan 8.230 nan 0.000 0.413 107 V N 6.171 126.149 119.914 0.107 0.000 2.709 107 V HA 0.541 4.661 4.120 -0.000 0.000 0.308 107 V C -0.593 175.599 176.094 0.163 0.000 1.062 107 V CA -0.738 61.645 62.300 0.137 0.000 0.901 107 V CB 2.187 34.073 31.823 0.105 0.000 1.003 107 V HN 0.742 nan 8.190 nan 0.000 0.425 108 L N 5.737 127.092 121.223 0.220 0.000 2.380 108 L HA 0.378 4.718 4.340 -0.000 0.000 0.273 108 L C 1.824 178.786 176.870 0.153 0.000 1.138 108 L CA 0.427 55.381 54.840 0.190 0.000 0.832 108 L CB 0.919 43.120 42.059 0.237 0.000 1.124 108 L HN 0.834 nan 8.230 nan 0.000 0.454 109 G N 1.435 110.295 108.800 0.100 0.000 2.501 109 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.220 109 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.220 109 G C 0.676 175.646 174.900 0.116 0.000 1.114 109 G CA 0.692 45.846 45.100 0.090 0.000 0.757 109 G HN 0.882 nan 8.290 nan 0.000 0.559 110 D N -0.990 119.469 120.400 0.098 0.000 2.501 110 D HA 0.075 4.715 4.640 -0.000 0.000 0.226 110 D C 0.094 176.399 176.300 0.009 0.000 1.198 110 D CA -0.576 53.458 54.000 0.056 0.000 0.830 110 D CB -0.607 40.210 40.800 0.029 0.000 1.014 110 D HN 0.155 nan 8.370 nan 0.000 0.496 111 N N 0.546 119.280 118.700 0.058 0.000 2.399 111 N HA 0.481 5.221 4.740 -0.000 0.000 0.295 111 N C -1.326 174.149 175.510 -0.058 0.000 1.048 111 N CA -0.660 52.384 53.050 -0.010 0.000 0.886 111 N CB 2.217 40.811 38.487 0.178 0.000 1.185 111 N HN 0.068 nan 8.380 nan 0.000 0.487 112 L N 3.330 124.375 121.223 -0.297 0.000 2.441 112 L HA 0.447 4.787 4.340 -0.000 0.000 0.270 112 L C -1.663 174.999 176.870 -0.346 0.000 0.973 112 L CA -0.641 54.072 54.840 -0.212 0.000 0.842 112 L CB 0.955 42.819 42.059 -0.325 0.000 1.239 112 L HN 0.542 nan 8.230 nan 0.000 0.406 113 Y N 3.823 124.137 120.300 0.024 0.000 2.429 113 Y HA 0.595 5.144 4.550 -0.000 0.000 0.342 113 Y C -0.957 174.866 175.900 -0.130 0.000 1.004 113 Y CA -0.490 57.498 58.100 -0.185 0.000 1.075 113 Y CB 2.034 40.148 38.460 -0.578 0.000 1.214 113 Y HN 0.443 nan 8.280 nan 0.000 0.455 114 Y N 0.512 120.722 120.300 -0.151 0.000 2.480 114 Y HA 0.674 5.224 4.550 -0.000 0.000 0.329 114 Y C -0.457 175.524 175.900 0.134 0.000 1.127 114 Y CA -0.680 57.419 58.100 -0.001 0.000 1.037 114 Y CB 2.149 40.710 38.460 0.169 0.000 1.320 114 Y HN 0.773 nan 8.280 nan 0.000 0.446 115 G N 2.526 111.040 108.800 -0.477 0.000 2.358 115 G HA2 0.222 4.182 3.960 -0.000 0.000 0.303 115 G HA3 0.222 4.182 3.960 -0.000 0.000 0.303 115 G C -2.221 172.660 174.900 -0.033 0.000 1.537 115 G CA -1.197 43.843 45.100 -0.100 0.000 0.928 115 G HN 0.930 nan 8.290 nan 0.000 0.656 116 H N 0.516 119.501 119.070 -0.140 0.000 2.964 116 H HA 0.388 4.943 4.556 -0.000 0.000 0.328 116 H C 0.826 176.145 175.328 -0.015 0.000 1.030 116 H CA 1.868 57.860 56.048 -0.094 0.000 1.445 116 H CB 0.656 30.351 29.762 -0.111 0.000 1.449 116 H HN 0.666 nan 8.280 nan 0.000 0.581 117 D N 2.815 122.796 120.400 -0.698 0.000 2.911 117 D HA -0.268 4.372 4.640 -0.000 0.000 0.227 117 D C 0.619 176.937 176.300 0.030 0.000 1.164 117 D CA 0.955 54.715 54.000 -0.401 0.000 0.782 117 D CB -1.488 39.083 40.800 -0.383 0.000 1.094 117 D HN 0.481 nan 8.370 nan 0.000 0.425 118 F N 0.900 120.850 119.950 0.001 0.000 2.075 118 F HA -0.138 4.389 4.527 -0.000 0.000 0.297 118 F C 2.352 178.143 175.800 -0.014 0.000 1.113 118 F CA 2.392 60.430 58.000 0.063 0.000 1.218 118 F CB -0.680 38.335 39.000 0.026 0.000 0.984 118 F HN 0.496 nan 8.300 nan 0.000 0.472 119 H N -1.185 117.790 119.070 -0.158 0.000 2.543 119 H HA -0.079 4.477 4.556 -0.000 0.000 0.286 119 H C 1.337 176.524 175.328 -0.236 0.000 1.037 119 H CA 1.233 57.103 56.048 -0.297 0.000 1.250 119 H CB 0.013 29.676 29.762 -0.165 0.000 1.373 119 H HN 0.319 nan 8.280 nan 0.000 0.580 120 E N 0.809 120.989 120.200 -0.033 0.000 2.122 120 E HA -0.038 4.312 4.350 -0.000 0.000 0.190 120 E C 2.164 178.728 176.600 -0.060 0.000 0.977 120 E CA 0.492 56.895 56.400 0.005 0.000 0.820 120 E CB -0.118 29.532 29.700 -0.083 0.000 0.770 120 E HN 0.333 nan 8.360 nan 0.000 0.462 121 L N 0.434 121.593 121.223 -0.106 0.000 2.083 121 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 121 L C 1.715 178.442 176.870 -0.238 0.000 1.083 121 L CA 1.531 56.290 54.840 -0.134 0.000 0.752 121 L CB -0.309 41.649 42.059 -0.168 0.000 0.899 121 L HN 0.152 nan 8.230 nan 0.000 0.433 122 L N -1.072 119.909 121.223 -0.403 0.000 2.005 122 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 122 L C 2.586 179.288 176.870 -0.280 0.000 1.072 122 L CA 1.289 55.897 54.840 -0.388 0.000 0.744 122 L CB -1.570 40.217 42.059 -0.452 0.000 0.895 122 L HN 0.411 nan 8.230 nan 0.000 0.433 123 G N -0.291 108.402 108.800 -0.179 0.000 2.505 123 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.220 123 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.220 123 G C 1.679 176.489 174.900 -0.150 0.000 1.145 123 G CA 1.265 46.290 45.100 -0.125 0.000 0.761 123 G HN 0.424 nan 8.290 nan 0.000 0.571 124 S N 0.889 116.500 115.700 -0.148 0.000 2.402 124 S HA 0.126 4.596 4.470 -0.000 0.000 0.229 124 S C 2.613 177.074 174.600 -0.233 0.000 1.021 124 S CA 1.069 59.183 58.200 -0.144 0.000 0.974 124 S CB -0.159 62.981 63.200 -0.100 0.000 0.800 124 S HN 0.619 nan 8.310 nan 0.000 0.484 125 A N 0.857 123.449 122.820 -0.380 0.000 1.975 125 A HA 0.141 4.461 4.320 -0.000 0.000 0.215 125 A C 2.167 179.371 177.584 -0.633 0.000 1.170 125 A CA 1.071 52.742 52.037 -0.610 0.000 0.656 125 A CB -0.746 17.659 19.000 -0.991 0.000 0.821 125 A HN 0.400 nan 8.150 nan 0.000 0.449 126 S N -0.687 114.689 115.700 -0.540 0.000 2.469 126 S HA -0.153 4.317 4.470 -0.000 0.000 0.238 126 S C 1.843 176.398 174.600 -0.074 0.000 0.998 126 S CA 1.480 59.587 58.200 -0.155 0.000 0.957 126 S CB -0.230 62.989 63.200 0.032 0.000 0.764 126 S HN 0.695 nan 8.310 nan 0.000 0.514 127 Q N -0.063 119.662 119.800 -0.124 0.000 2.356 127 Q HA 0.192 4.532 4.340 -0.000 0.000 0.205 127 Q C -0.003 175.957 176.000 -0.067 0.000 0.901 127 Q CA -0.010 55.751 55.803 -0.070 0.000 0.938 127 Q CB 0.430 29.130 28.738 -0.063 0.000 1.081 127 Q HN 0.358 nan 8.270 nan 0.000 0.517 128 R N 1.020 121.460 120.500 -0.099 0.000 2.449 128 R HA 0.043 4.383 4.340 -0.000 0.000 0.296 128 R C 0.316 176.595 176.300 -0.035 0.000 1.047 128 R CA 0.308 56.365 56.100 -0.073 0.000 1.018 128 R CB 0.337 30.579 30.300 -0.098 0.000 0.962 128 R HN 0.241 nan 8.270 nan 0.000 0.428 129 Q N 0.427 120.217 119.800 -0.017 0.000 2.280 129 Q HA 0.059 4.399 4.340 -0.000 0.000 0.201 129 Q C -0.032 175.978 176.000 0.018 0.000 0.890 129 Q CA 0.343 56.150 55.803 0.006 0.000 0.947 129 Q CB 1.090 29.832 28.738 0.006 0.000 1.081 129 Q HN 0.464 nan 8.270 nan 0.000 0.502 130 T N -1.170 113.390 114.554 0.009 0.000 2.900 130 T HA 0.583 4.933 4.350 -0.000 0.000 0.303 130 T C -0.181 174.532 174.700 0.022 0.000 1.142 130 T CA 0.320 62.437 62.100 0.029 0.000 1.007 130 T CB 1.384 70.266 68.868 0.023 0.000 1.156 130 T HN 0.469 nan 8.240 nan 0.000 0.490 131 G N 1.685 110.531 108.800 0.077 0.000 2.598 131 G HA2 0.333 4.293 3.960 -0.000 0.000 0.244 131 G HA3 0.333 4.293 3.960 -0.000 0.000 0.244 131 G C -0.167 174.634 174.900 -0.165 0.000 1.302 131 G CA -0.096 45.041 45.100 0.061 0.000 0.903 131 G HN 1.604 nan 8.290 nan 0.000 0.575 132 A N -1.360 121.234 122.820 -0.376 0.000 2.515 132 A HA 0.931 5.251 4.320 -0.000 0.000 0.296 132 A C -0.156 177.215 177.584 -0.355 0.000 1.094 132 A CA 0.697 52.422 52.037 -0.521 0.000 0.718 132 A CB 1.858 20.250 19.000 -1.015 0.000 1.307 132 A HN 1.917 nan 8.150 nan 0.000 0.408 133 S N -0.438 115.053 115.700 -0.347 0.000 2.536 133 S HA 0.766 5.236 4.470 -0.000 0.000 0.287 133 S C -0.326 174.026 174.600 -0.413 0.000 1.101 133 S CA -0.201 57.770 58.200 -0.381 0.000 0.950 133 S CB 1.575 64.506 63.200 -0.450 0.000 1.056 133 S HN 1.831 nan 8.310 nan 0.000 0.481 134 V N -0.449 119.151 119.914 -0.523 0.000 3.165 134 V HA 0.862 4.982 4.120 -0.000 0.000 0.309 134 V C -1.913 173.729 176.094 -0.753 0.000 1.267 134 V CA -1.073 60.943 62.300 -0.474 0.000 1.067 134 V CB 1.424 33.184 31.823 -0.105 0.000 1.082 134 V HN 0.701 nan 8.190 nan 0.000 0.451 135 F N 0.255 120.129 119.950 -0.126 0.000 2.565 135 F HA 0.910 5.437 4.527 -0.000 0.000 0.313 135 F C 0.378 176.142 175.800 -0.060 0.000 1.091 135 F CA -0.332 57.605 58.000 -0.103 0.000 0.915 135 F CB 2.140 41.035 39.000 -0.174 0.000 1.208 135 F HN 0.893 nan 8.300 nan 0.000 0.453 136 A N 2.466 125.435 122.820 0.248 0.000 2.317 136 A HA 0.725 5.045 4.320 -0.000 0.000 0.327 136 A C -2.121 175.748 177.584 0.475 0.000 1.178 136 A CA -0.599 51.634 52.037 0.325 0.000 0.817 136 A CB 0.715 19.952 19.000 0.395 0.000 1.189 136 A HN 0.748 nan 8.150 nan 0.000 0.489 137 Y N 2.198 122.668 120.300 0.285 0.000 2.373 137 Y HA 0.315 4.865 4.550 0.000 0.000 0.336 137 Y C 0.024 176.027 175.900 0.172 0.000 0.979 137 Y CA -0.598 57.667 58.100 0.274 0.000 1.080 137 Y CB 1.224 39.764 38.460 0.133 0.000 1.190 137 Y HN 0.819 nan 8.280 nan 0.000 0.446 138 H N 5.732 124.624 119.070 -0.296 0.000 2.929 138 H HA 0.443 4.999 4.556 -0.000 0.000 0.317 138 H C -0.733 174.418 175.328 -0.294 0.000 1.031 138 H CA 0.958 56.655 56.048 -0.584 0.000 1.466 138 H CB 0.406 29.804 29.762 -0.605 0.000 1.482 138 H HN 0.623 nan 8.280 nan 0.000 0.561 139 V N 3.156 122.891 119.914 -0.297 0.000 3.160 139 V HA 0.191 4.311 4.120 -0.000 0.000 0.310 139 V C 0.707 176.758 176.094 -0.071 0.000 1.181 139 V CA -0.989 61.302 62.300 -0.016 0.000 1.047 139 V CB 1.603 33.519 31.823 0.155 0.000 1.068 139 V HN 0.586 nan 8.190 nan 0.000 0.441 140 L N 0.177 121.421 121.223 0.036 0.000 2.072 140 L HA 0.315 4.655 4.340 -0.000 0.000 0.205 140 L C 1.026 177.914 176.870 0.031 0.000 1.079 140 L CA 1.873 56.733 54.840 0.032 0.000 0.752 140 L CB -0.365 41.720 42.059 0.043 0.000 0.906 140 L HN 0.858 nan 8.230 nan 0.000 0.436 141 D N 0.415 120.860 120.400 0.075 0.000 2.683 141 D HA 0.202 4.842 4.640 -0.000 0.000 0.309 141 D C -1.722 174.666 176.300 0.147 0.000 1.238 141 D CA -1.204 52.842 54.000 0.077 0.000 0.936 141 D CB 0.792 41.622 40.800 0.049 0.000 1.001 141 D HN 0.230 nan 8.370 nan 0.000 0.505 142 P HA -0.201 nan 4.420 nan 0.000 0.217 142 P C 1.395 178.800 177.300 0.175 0.000 1.148 142 P CA 1.034 64.249 63.100 0.191 0.000 0.828 142 P CB 0.335 32.086 31.700 0.084 0.000 0.783 143 E N 1.074 121.322 120.200 0.080 0.000 2.331 143 E HA -0.201 4.149 4.350 -0.000 0.000 0.199 143 E C 1.665 178.251 176.600 -0.024 0.000 1.008 143 E CA 1.006 57.428 56.400 0.036 0.000 0.843 143 E CB -0.733 28.974 29.700 0.012 0.000 0.761 143 E HN 0.299 nan 8.360 nan 0.000 0.507 144 R N -0.769 119.664 120.500 -0.110 0.000 2.299 144 R HA 0.141 4.481 4.340 -0.000 0.000 0.197 144 R C 0.076 176.039 176.300 -0.560 0.000 0.971 144 R CA 0.383 56.250 56.100 -0.388 0.000 1.030 144 R CB 0.197 30.145 30.300 -0.587 0.000 0.932 144 R HN 0.192 nan 8.270 nan 0.000 0.477 145 Y N -1.937 118.427 120.300 0.107 0.000 2.857 145 Y HA 0.467 5.017 4.550 -0.000 0.000 0.318 145 Y C 0.850 176.827 175.900 0.128 0.000 1.313 145 Y CA -1.502 56.688 58.100 0.149 0.000 1.117 145 Y CB 0.488 39.081 38.460 0.222 0.000 1.344 145 Y HN -0.178 nan 8.280 nan 0.000 0.525 146 G N 0.692 109.707 108.800 0.358 0.000 2.364 146 G HA2 0.458 4.418 3.960 -0.000 0.000 0.267 146 G HA3 0.458 4.418 3.960 -0.000 0.000 0.267 146 G C -1.164 173.864 174.900 0.214 0.000 1.233 146 G CA -0.164 45.074 45.100 0.230 0.000 0.885 146 G HN 0.311 nan 8.290 nan 0.000 0.490 147 V N 2.791 122.798 119.914 0.154 0.000 2.581 147 V HA 0.546 4.666 4.120 -0.000 0.000 0.303 147 V C 0.032 176.168 176.094 0.070 0.000 1.041 147 V CA -0.844 61.536 62.300 0.133 0.000 0.907 147 V CB 1.708 33.600 31.823 0.115 0.000 0.994 147 V HN 0.608 nan 8.190 nan 0.000 0.442 148 V N 4.150 124.089 119.914 0.043 0.000 2.495 148 V HA 0.585 4.705 4.120 -0.000 0.000 0.298 148 V C -0.308 175.660 176.094 -0.210 0.000 1.031 148 V CA -0.262 61.965 62.300 -0.121 0.000 0.871 148 V CB 1.624 33.319 31.823 -0.213 0.000 0.988 148 V HN 1.035 nan 8.190 nan 0.000 0.432 149 E N 4.937 124.988 120.200 -0.249 0.000 2.231 149 E HA 0.505 4.855 4.350 -0.000 0.000 0.277 149 E C -1.626 174.776 176.600 -0.329 0.000 0.999 149 E CA -0.558 55.751 56.400 -0.153 0.000 0.827 149 E CB 1.282 30.952 29.700 -0.049 0.000 1.101 149 E HN 0.668 nan 8.360 nan 0.000 0.393 150 F N 2.231 122.200 119.950 0.032 0.000 2.522 150 F HA 0.203 4.730 4.527 -0.000 0.000 0.324 150 F C 0.481 176.288 175.800 0.012 0.000 1.077 150 F CA -0.916 57.084 58.000 0.000 0.000 0.944 150 F CB 1.201 40.176 39.000 -0.040 0.000 1.175 150 F HN 0.447 nan 8.300 nan 0.000 0.468 151 D N 0.603 121.116 120.400 0.189 0.000 2.411 151 D HA 0.088 4.728 4.640 -0.000 0.000 0.251 151 D C 0.455 176.821 176.300 0.109 0.000 1.201 151 D CA -0.390 53.679 54.000 0.115 0.000 0.996 151 D CB 0.613 41.456 40.800 0.072 0.000 1.101 151 D HN 0.647 nan 8.370 nan 0.000 0.504 152 Q N -0.228 119.615 119.800 0.072 0.000 2.368 152 Q HA -0.001 4.339 4.340 -0.000 0.000 0.210 152 Q C 1.815 177.836 176.000 0.034 0.000 0.982 152 Q CA 1.384 57.217 55.803 0.051 0.000 0.884 152 Q CB -0.218 28.543 28.738 0.039 0.000 0.933 152 Q HN 0.743 nan 8.270 nan 0.000 0.460 153 G N -0.761 108.063 108.800 0.040 0.000 2.920 153 G HA2 0.176 4.136 3.960 -0.000 0.000 0.208 153 G HA3 0.176 4.136 3.960 -0.000 0.000 0.208 153 G C 0.908 175.819 174.900 0.018 0.000 1.159 153 G CA 0.270 45.385 45.100 0.025 0.000 0.784 153 G HN 0.461 nan 8.290 nan 0.000 0.535 154 G N -0.380 108.442 108.800 0.036 0.000 2.157 154 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.248 154 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.248 154 G C 0.367 175.358 174.900 0.153 0.000 0.979 154 G CA 0.271 45.365 45.100 -0.010 0.000 0.650 154 G HN 0.561 nan 8.290 nan 0.000 0.529 155 K N 0.856 121.367 120.400 0.185 0.000 2.205 155 K HA 0.636 4.956 4.320 -0.000 0.000 0.279 155 K C 0.794 177.518 176.600 0.207 0.000 1.027 155 K CA 0.079 56.478 56.287 0.187 0.000 0.932 155 K CB 1.407 33.959 32.500 0.085 0.000 1.032 155 K HN 0.507 nan 8.250 nan 0.000 0.466 156 A N 3.279 126.161 122.820 0.102 0.000 2.520 156 A HA 0.124 4.444 4.320 -0.000 0.000 0.245 156 A C 0.869 178.389 177.584 -0.106 0.000 1.072 156 A CA 0.091 52.007 52.037 -0.202 0.000 0.761 156 A CB -0.531 18.331 19.000 -0.230 0.000 1.004 156 A HN 0.945 nan 8.150 nan 0.000 0.499 157 I N -0.041 120.451 120.570 -0.129 0.000 4.526 157 I HA 0.313 4.483 4.170 -0.000 0.000 0.330 157 I C 0.379 176.461 176.117 -0.057 0.000 1.323 157 I CA 0.432 61.696 61.300 -0.061 0.000 1.218 157 I CB 0.235 38.221 38.000 -0.023 0.000 1.233 157 I HN 0.565 nan 8.210 nan 0.000 0.430 158 S N 0.901 116.548 115.700 -0.088 0.000 2.565 158 S HA 0.762 5.232 4.470 -0.000 0.000 0.269 158 S C -1.315 173.249 174.600 -0.060 0.000 1.153 158 S CA -0.694 57.474 58.200 -0.052 0.000 0.835 158 S CB 2.179 65.363 63.200 -0.026 0.000 1.122 158 S HN 0.224 nan 8.310 nan 0.000 0.462 159 L N 1.247 122.458 121.223 -0.020 0.000 2.408 159 L HA 0.687 5.027 4.340 -0.000 0.000 0.268 159 L C -0.759 176.126 176.870 0.024 0.000 0.986 159 L CA -0.456 54.386 54.840 0.003 0.000 0.820 159 L CB 2.183 44.254 42.059 0.019 0.000 1.303 159 L HN 0.815 nan 8.230 nan 0.000 0.411 160 E N 1.657 121.882 120.200 0.042 0.000 2.314 160 E HA 0.334 4.684 4.350 -0.000 0.000 0.272 160 E C -1.498 175.144 176.600 0.071 0.000 0.884 160 E CA -0.895 55.534 56.400 0.049 0.000 0.753 160 E CB 3.198 32.922 29.700 0.041 0.000 1.213 160 E HN 0.336 nan 8.360 nan 0.000 0.432 161 E N 2.390 122.629 120.200 0.066 0.000 2.115 161 E HA 0.140 4.490 4.350 -0.000 0.000 0.282 161 E C -1.067 175.571 176.600 0.063 0.000 0.987 161 E CA -0.385 56.063 56.400 0.079 0.000 0.797 161 E CB 0.436 30.178 29.700 0.071 0.000 1.086 161 E HN 0.429 nan 8.360 nan 0.000 0.397 162 K N 3.763 124.205 120.400 0.070 0.000 3.451 162 K HA -0.137 4.183 4.320 -0.000 0.000 0.273 162 K C -2.197 174.421 176.600 0.031 0.000 0.944 162 K CA 0.623 56.932 56.287 0.037 0.000 0.734 162 K CB -1.201 31.307 32.500 0.013 0.000 1.437 162 K HN 0.545 nan 8.250 nan 0.000 0.454 163 P HA -0.030 nan 4.420 nan 0.000 0.276 163 P C 0.918 178.234 177.300 0.026 0.000 1.230 163 P CA -0.086 63.034 63.100 0.034 0.000 0.776 163 P CB 0.818 32.542 31.700 0.042 0.000 0.888 164 L N 1.685 122.920 121.223 0.020 0.000 2.191 164 L HA -0.083 4.257 4.340 -0.000 0.000 0.212 164 L C 0.994 177.876 176.870 0.019 0.000 1.103 164 L CA 1.622 56.472 54.840 0.016 0.000 0.769 164 L CB -0.260 41.807 42.059 0.013 0.000 0.908 164 L HN 0.483 nan 8.230 nan 0.000 0.438 165 E N 0.012 120.226 120.200 0.024 0.000 3.303 165 E HA 0.233 4.583 4.350 -0.000 0.000 0.215 165 E C -2.281 174.339 176.600 0.033 0.000 1.181 165 E CA -1.830 54.586 56.400 0.026 0.000 0.998 165 E CB 0.912 30.626 29.700 0.023 0.000 1.312 165 E HN 0.056 nan 8.360 nan 0.000 0.412 166 P HA -0.061 nan 4.420 nan 0.000 0.264 166 P C 0.202 177.532 177.300 0.050 0.000 1.183 166 P CA 0.206 63.335 63.100 0.048 0.000 0.763 166 P CB 0.807 32.538 31.700 0.050 0.000 0.807 167 K N 0.501 120.935 120.400 0.056 0.000 2.459 167 K HA 0.098 4.418 4.320 -0.000 0.000 0.193 167 K C 0.731 177.385 176.600 0.090 0.000 1.030 167 K CA 0.334 56.658 56.287 0.061 0.000 1.026 167 K CB 0.178 32.707 32.500 0.048 0.000 0.809 167 K HN 0.686 nan 8.250 nan 0.000 0.504 168 S N -1.836 113.924 115.700 0.100 0.000 2.683 168 S HA 0.236 4.706 4.470 -0.000 0.000 0.269 168 S C -0.700 173.941 174.600 0.068 0.000 1.165 168 S CA -1.043 57.240 58.200 0.138 0.000 0.840 168 S CB 0.530 63.897 63.200 0.280 0.000 1.169 168 S HN -0.052 nan 8.310 nan 0.000 0.490 169 N N -0.191 118.498 118.700 -0.019 0.000 2.235 169 N HA 0.226 4.966 4.740 -0.000 0.000 0.209 169 N C -1.339 173.909 175.510 -0.436 0.000 1.122 169 N CA 0.205 53.073 53.050 -0.303 0.000 0.845 169 N CB -0.065 38.038 38.487 -0.640 0.000 1.004 169 N HN 0.529 nan 8.380 nan 0.000 0.499 170 Y N 1.036 121.360 120.300 0.041 0.000 2.404 170 Y HA 0.432 4.982 4.550 -0.000 0.000 0.344 170 Y C 0.597 176.570 175.900 0.122 0.000 0.970 170 Y CA -0.777 57.402 58.100 0.131 0.000 1.180 170 Y CB 0.899 39.554 38.460 0.326 0.000 1.138 170 Y HN -0.066 nan 8.280 nan 0.000 0.510 171 A N 3.179 126.121 122.820 0.203 0.000 2.304 171 A HA 0.650 4.970 4.320 -0.000 0.000 0.301 171 A C -0.680 176.956 177.584 0.087 0.000 1.132 171 A CA -0.688 51.445 52.037 0.160 0.000 0.819 171 A CB 0.564 19.612 19.000 0.080 0.000 1.094 171 A HN 0.521 nan 8.150 nan 0.000 0.492 172 V N 2.631 122.590 119.914 0.075 0.000 2.432 172 V HA 0.323 4.443 4.120 -0.000 0.000 0.271 172 V C 1.248 177.246 176.094 -0.160 0.000 1.046 172 V CA 0.252 62.565 62.300 0.022 0.000 0.945 172 V CB 0.712 32.617 31.823 0.137 0.000 0.992 172 V HN 1.144 nan 8.190 nan 0.000 0.471 173 T N 2.192 116.487 114.554 -0.431 0.000 2.732 173 T HA 0.301 4.651 4.350 -0.000 0.000 0.287 173 T C 1.028 175.482 174.700 -0.410 0.000 0.993 173 T CA 0.083 61.660 62.100 -0.871 0.000 0.966 173 T CB 1.107 69.106 68.868 -1.448 0.000 1.047 173 T HN 0.827 nan 8.240 nan 0.000 0.527 174 G N 0.433 109.143 108.800 -0.151 0.000 3.574 174 G HA2 0.452 4.412 3.960 -0.000 0.000 0.262 174 G HA3 0.452 4.412 3.960 -0.000 0.000 0.262 174 G C -0.582 174.162 174.900 -0.260 0.000 1.231 174 G CA -0.312 44.757 45.100 -0.052 0.000 1.608 174 G HN 0.654 nan 8.290 nan 0.000 0.628 175 L N 0.483 121.273 121.223 -0.722 0.000 2.476 175 L HA 0.677 5.017 4.340 -0.000 0.000 0.269 175 L C -1.866 174.673 176.870 -0.553 0.000 0.965 175 L CA -1.582 53.002 54.840 -0.427 0.000 0.845 175 L CB 1.269 43.146 42.059 -0.304 0.000 1.259 175 L HN 0.177 nan 8.230 nan 0.000 0.403 176 Y N 4.586 124.865 120.300 -0.035 0.000 2.421 176 Y HA 0.625 5.175 4.550 -0.000 0.000 0.339 176 Y C -0.967 174.666 175.900 -0.445 0.000 0.996 176 Y CA -0.682 57.312 58.100 -0.177 0.000 1.046 176 Y CB 1.829 40.232 38.460 -0.095 0.000 1.226 176 Y HN 0.370 nan 8.280 nan 0.000 0.445 177 F N 2.787 122.496 119.950 -0.402 0.000 2.436 177 F HA 0.586 5.113 4.527 -0.000 0.000 0.340 177 F C -0.726 174.745 175.800 -0.548 0.000 1.113 177 F CA -1.173 56.631 58.000 -0.326 0.000 1.022 177 F CB 0.945 39.825 39.000 -0.201 0.000 1.128 177 F HN 0.373 nan 8.300 nan 0.000 0.466 178 Y N 1.126 121.489 120.300 0.106 0.000 2.545 178 Y HA 0.347 4.897 4.550 -0.000 0.000 0.348 178 Y C -0.058 175.858 175.900 0.027 0.000 1.002 178 Y CA -1.251 56.833 58.100 -0.027 0.000 1.039 178 Y CB 1.594 40.010 38.460 -0.073 0.000 1.271 178 Y HN 0.589 nan 8.280 nan 0.000 0.467 179 D N -0.555 119.964 120.400 0.198 0.000 2.530 179 D HA 0.115 4.755 4.640 -0.000 0.000 0.282 179 D C 0.043 176.437 176.300 0.156 0.000 1.204 179 D CA -0.413 53.680 54.000 0.155 0.000 1.093 179 D CB 0.334 41.214 40.800 0.134 0.000 1.154 179 D HN 0.603 nan 8.370 nan 0.000 0.593 180 Q N -1.157 118.708 119.800 0.109 0.000 2.444 180 Q HA 0.045 4.385 4.340 -0.000 0.000 0.206 180 Q C 1.533 177.559 176.000 0.043 0.000 0.948 180 Q CA 0.398 56.243 55.803 0.070 0.000 0.946 180 Q CB -0.005 28.760 28.738 0.045 0.000 1.027 180 Q HN 0.445 nan 8.270 nan 0.000 0.513 181 Q N -0.274 119.568 119.800 0.069 0.000 2.378 181 Q HA -0.037 4.303 4.340 -0.000 0.000 0.205 181 Q C 2.047 177.997 176.000 -0.083 0.000 0.954 181 Q CA 0.655 56.448 55.803 -0.016 0.000 0.901 181 Q CB 0.103 28.801 28.738 -0.067 0.000 0.981 181 Q HN 0.235 nan 8.270 nan 0.000 0.483 182 V N 0.302 120.175 119.914 -0.070 0.000 2.427 182 V HA -0.203 3.917 4.120 -0.000 0.000 0.248 182 V C 2.010 177.889 176.094 -0.358 0.000 1.051 182 V CA 1.310 63.400 62.300 -0.351 0.000 1.048 182 V CB -0.038 31.262 31.823 -0.872 0.000 0.666 182 V HN 0.185 nan 8.190 nan 0.000 0.456 183 V N 0.335 120.147 119.914 -0.170 0.000 2.343 183 V HA -0.201 3.919 4.120 -0.000 0.000 0.247 183 V C 2.340 178.390 176.094 -0.072 0.000 1.051 183 V CA 2.420 64.683 62.300 -0.061 0.000 1.036 183 V CB -0.723 31.116 31.823 0.027 0.000 0.654 183 V HN 0.592 nan 8.190 nan 0.000 0.451 184 D N -0.264 120.088 120.400 -0.081 0.000 2.183 184 D HA -0.055 4.585 4.640 -0.000 0.000 0.203 184 D C 2.090 178.326 176.300 -0.107 0.000 0.969 184 D CA 1.054 55.009 54.000 -0.075 0.000 0.842 184 D CB -0.027 40.732 40.800 -0.068 0.000 0.957 184 D HN 0.392 nan 8.370 nan 0.000 0.484 185 I N 1.262 121.734 120.570 -0.163 0.000 2.226 185 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 185 I C 2.460 178.492 176.117 -0.141 0.000 1.100 185 I CA 0.952 62.141 61.300 -0.185 0.000 1.374 185 I CB -0.095 37.740 38.000 -0.274 0.000 1.057 185 I HN -0.083 nan 8.210 nan 0.000 0.413 186 A N 0.558 123.290 122.820 -0.146 0.000 1.969 186 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 186 A C 2.331 179.895 177.584 -0.034 0.000 1.169 186 A CA 1.221 53.212 52.037 -0.076 0.000 0.635 186 A CB -0.503 18.481 19.000 -0.028 0.000 0.810 186 A HN 0.300 nan 8.150 nan 0.000 0.445 187 R N -0.214 120.266 120.500 -0.033 0.000 2.120 187 R HA -0.112 4.228 4.340 -0.000 0.000 0.234 187 R C 0.582 176.867 176.300 -0.024 0.000 1.123 187 R CA 1.450 57.540 56.100 -0.018 0.000 0.975 187 R CB -0.182 30.107 30.300 -0.018 0.000 0.866 187 R HN 0.425 nan 8.270 nan 0.000 0.446 188 D N 0.020 120.397 120.400 -0.039 0.000 2.339 188 D HA 0.064 4.704 4.640 -0.000 0.000 0.217 188 D C 0.295 176.576 176.300 -0.032 0.000 1.050 188 D CA 0.260 54.238 54.000 -0.036 0.000 0.856 188 D CB 0.173 40.945 40.800 -0.047 0.000 0.922 188 D HN 0.116 nan 8.370 nan 0.000 0.518 189 L N 0.780 121.985 121.223 -0.030 0.000 2.464 189 L HA 0.150 4.490 4.340 -0.000 0.000 0.264 189 L C 0.833 177.695 176.870 -0.012 0.000 1.199 189 L CA 0.113 54.939 54.840 -0.022 0.000 0.818 189 L CB 0.545 42.593 42.059 -0.018 0.000 1.102 189 L HN -0.335 nan 8.230 nan 0.000 0.473 190 K N 1.448 121.843 120.400 -0.009 0.000 2.375 190 K HA 0.496 4.816 4.320 -0.000 0.000 0.249 190 K C -2.447 174.153 176.600 0.000 0.000 0.942 190 K CA -2.043 54.242 56.287 -0.004 0.000 0.806 190 K CB 1.556 34.053 32.500 -0.005 0.000 1.227 190 K HN 0.172 nan 8.250 nan 0.000 0.430 191 P HA -0.033 nan 4.420 nan 0.000 0.266 191 P C -0.022 177.282 177.300 0.007 0.000 1.193 191 P CA 0.164 63.268 63.100 0.007 0.000 0.770 191 P CB 0.444 32.148 31.700 0.007 0.000 0.836 192 S N 3.125 118.831 115.700 0.010 0.000 2.661 192 S HA 0.306 4.776 4.470 -0.000 0.000 0.265 192 S C -1.589 173.018 174.600 0.010 0.000 1.225 192 S CA -0.940 57.266 58.200 0.011 0.000 0.986 192 S CB -0.228 62.981 63.200 0.015 0.000 1.008 192 S HN 0.220 nan 8.310 nan 0.000 0.565 193 P HA -0.121 nan 4.420 nan 0.000 0.216 193 P C 1.364 178.670 177.300 0.010 0.000 1.157 193 P CA 1.401 64.506 63.100 0.009 0.000 0.880 193 P CB -0.060 31.646 31.700 0.010 0.000 0.791 194 R N -1.675 118.832 120.500 0.012 0.000 2.261 194 R HA -0.023 4.317 4.340 -0.000 0.000 0.236 194 R C 1.267 177.575 176.300 0.013 0.000 1.141 194 R CA 1.069 57.177 56.100 0.013 0.000 1.001 194 R CB -0.983 29.326 30.300 0.015 0.000 0.866 194 R HN 0.283 nan 8.270 nan 0.000 0.468 195 G N 1.235 110.043 108.800 0.012 0.000 2.182 195 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.248 195 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.248 195 G C -0.400 174.509 174.900 0.015 0.000 1.042 195 G CA 0.009 45.117 45.100 0.012 0.000 0.775 195 G HN 0.291 nan 8.290 nan 0.000 0.501 196 E N -0.739 119.471 120.200 0.017 0.000 2.336 196 E HA 0.548 4.898 4.350 -0.000 0.000 0.267 196 E C 0.056 176.667 176.600 0.018 0.000 0.906 196 E CA -1.000 55.412 56.400 0.020 0.000 0.781 196 E CB 1.664 31.380 29.700 0.025 0.000 1.261 196 E HN 0.207 nan 8.360 nan 0.000 0.436 197 L N 2.312 123.546 121.223 0.019 0.000 2.268 197 L HA 0.198 4.538 4.340 -0.000 0.000 0.289 197 L C 0.331 177.215 176.870 0.023 0.000 1.064 197 L CA -0.345 54.505 54.840 0.018 0.000 0.824 197 L CB 0.188 42.258 42.059 0.019 0.000 1.202 197 L HN 0.160 nan 8.230 nan 0.000 0.433 198 E N 3.026 123.238 120.200 0.021 0.000 2.229 198 E HA 0.046 4.396 4.350 -0.000 0.000 0.283 198 E C 0.842 177.452 176.600 0.017 0.000 1.030 198 E CA -0.386 56.030 56.400 0.027 0.000 0.836 198 E CB 2.451 32.169 29.700 0.030 0.000 1.068 198 E HN 0.468 nan 8.360 nan 0.000 0.401 199 I N 3.158 123.733 120.570 0.008 0.000 2.423 199 I HA -0.250 3.920 4.170 -0.000 0.000 0.254 199 I C 1.892 178.007 176.117 -0.002 0.000 1.151 199 I CA 1.630 62.906 61.300 -0.040 0.000 1.421 199 I CB -0.093 37.806 38.000 -0.169 0.000 1.079 199 I HN 0.457 nan 8.210 nan 0.000 0.431 200 T N 0.204 114.782 114.554 0.041 0.000 2.788 200 T HA -0.148 4.202 4.350 -0.000 0.000 0.268 200 T C 1.475 176.206 174.700 0.052 0.000 1.044 200 T CA 1.614 63.755 62.100 0.068 0.000 1.139 200 T CB -0.288 68.629 68.868 0.082 0.000 0.867 200 T HN 0.361 nan 8.240 nan 0.000 0.454 201 D N 0.637 121.056 120.400 0.031 0.000 2.219 201 D HA -0.017 4.623 4.640 -0.000 0.000 0.205 201 D C 2.163 178.469 176.300 0.011 0.000 0.970 201 D CA 0.420 54.429 54.000 0.016 0.000 0.851 201 D CB -0.356 40.446 40.800 0.002 0.000 0.943 201 D HN 0.219 nan 8.370 nan 0.000 0.488 202 V N 1.587 121.506 119.914 0.008 0.000 2.270 202 V HA -0.204 3.915 4.120 -0.000 0.000 0.245 202 V C 2.006 178.190 176.094 0.151 0.000 1.043 202 V CA 1.402 63.704 62.300 0.002 0.000 1.014 202 V CB -0.395 31.372 31.823 -0.093 0.000 0.645 202 V HN 0.167 nan 8.190 nan 0.000 0.447 203 N N 0.119 118.924 118.700 0.174 0.000 2.223 203 N HA -0.171 4.569 4.740 -0.000 0.000 0.185 203 N C 1.936 177.550 175.510 0.173 0.000 1.016 203 N CA 1.197 54.384 53.050 0.230 0.000 0.863 203 N CB -0.449 38.142 38.487 0.173 0.000 0.983 203 N HN 0.438 nan 8.380 nan 0.000 0.429 204 R N 0.776 121.335 120.500 0.099 0.000 2.115 204 R HA 0.051 4.391 4.340 -0.000 0.000 0.230 204 R C 1.904 178.232 176.300 0.047 0.000 1.111 204 R CA 1.007 57.143 56.100 0.060 0.000 0.976 204 R CB -0.034 30.285 30.300 0.032 0.000 0.870 204 R HN 0.158 nan 8.270 nan 0.000 0.445 205 A N -0.182 122.654 122.820 0.028 0.000 1.930 205 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 205 A C 1.741 179.288 177.584 -0.062 0.000 1.175 205 A CA 0.989 52.990 52.037 -0.059 0.000 0.627 205 A CB -0.619 18.291 19.000 -0.149 0.000 0.815 205 A HN 0.444 nan 8.150 nan 0.000 0.443 206 Y N -1.055 119.244 120.300 -0.002 0.000 2.293 206 Y HA -0.099 4.451 4.550 -0.000 0.000 0.291 206 Y C 2.196 178.095 175.900 -0.002 0.000 1.137 206 Y CA 1.244 59.347 58.100 0.006 0.000 1.202 206 Y CB -0.165 38.317 38.460 0.036 0.000 0.990 206 Y HN 0.353 nan 8.280 nan 0.000 0.537 207 L N 0.449 121.761 121.223 0.149 0.000 2.056 207 L HA -0.172 4.168 4.340 -0.000 0.000 0.207 207 L C 1.847 178.740 176.870 0.038 0.000 1.078 207 L CA 1.849 56.732 54.840 0.072 0.000 0.749 207 L CB -0.480 41.605 42.059 0.043 0.000 0.901 207 L HN 0.154 nan 8.230 nan 0.000 0.433 208 E N -0.773 119.440 120.200 0.023 0.000 2.409 208 E HA -0.156 4.194 4.350 -0.000 0.000 0.198 208 E C 1.624 178.222 176.600 -0.004 0.000 1.024 208 E CA 0.416 56.817 56.400 0.002 0.000 0.861 208 E CB 0.053 29.746 29.700 -0.011 0.000 0.788 208 E HN 0.469 nan 8.360 nan 0.000 0.521 209 R N -0.856 119.646 120.500 0.003 0.000 2.397 209 R HA 0.113 4.453 4.340 -0.000 0.000 0.241 209 R C 0.855 177.167 176.300 0.020 0.000 0.914 209 R CA 0.426 56.526 56.100 -0.001 0.000 1.071 209 R CB 1.004 31.290 30.300 -0.023 0.000 1.116 209 R HN 0.161 nan 8.270 nan 0.000 0.524 210 G N 1.278 110.096 108.800 0.031 0.000 2.160 210 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.251 210 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.251 210 G C 0.361 175.288 174.900 0.045 0.000 1.008 210 G CA 0.214 45.331 45.100 0.029 0.000 0.724 210 G HN 0.429 nan 8.290 nan 0.000 0.514 211 Q N -1.306 118.546 119.800 0.087 0.000 2.155 211 Q HA 0.430 4.770 4.340 -0.000 0.000 0.220 211 Q C 0.337 176.395 176.000 0.096 0.000 0.819 211 Q CA -0.401 55.468 55.803 0.110 0.000 1.032 211 Q CB 0.966 29.813 28.738 0.182 0.000 1.151 211 Q HN 0.479 nan 8.270 nan 0.000 0.487 212 L N 0.730 121.991 121.223 0.064 0.000 2.282 212 L HA 0.445 4.785 4.340 -0.000 0.000 0.288 212 L C -0.553 176.285 176.870 -0.054 0.000 1.033 212 L CA -0.069 54.768 54.840 -0.005 0.000 0.807 212 L CB 1.848 43.930 42.059 0.038 0.000 1.209 212 L HN -0.140 nan 8.230 nan 0.000 0.423 213 S N 4.554 120.183 115.700 -0.119 0.000 2.437 213 S HA 0.694 5.164 4.470 -0.000 0.000 0.305 213 S C -0.906 173.587 174.600 -0.178 0.000 1.109 213 S CA -0.608 57.512 58.200 -0.132 0.000 1.099 213 S CB 0.970 64.069 63.200 -0.167 0.000 1.004 213 S HN 0.484 nan 8.310 nan 0.000 0.475 214 V N 6.017 125.865 119.914 -0.109 0.000 2.313 214 V HA 0.468 4.588 4.120 -0.000 0.000 0.278 214 V C -0.220 175.845 176.094 -0.049 0.000 1.017 214 V CA -0.677 61.571 62.300 -0.087 0.000 0.823 214 V CB 1.193 33.024 31.823 0.013 0.000 1.010 214 V HN 0.820 nan 8.190 nan 0.000 0.443 215 E N 3.971 124.084 120.200 -0.145 0.000 2.204 215 E HA 0.463 4.812 4.350 -0.000 0.000 0.276 215 E C -0.505 176.153 176.600 0.096 0.000 0.974 215 E CA -0.794 55.586 56.400 -0.032 0.000 0.815 215 E CB 2.584 32.263 29.700 -0.036 0.000 1.119 215 E HN 0.349 nan 8.360 nan 0.000 0.393 216 I N 2.424 123.040 120.570 0.078 0.000 2.496 216 I HA 0.103 4.273 4.170 -0.000 0.000 0.285 216 I C 0.603 176.854 176.117 0.225 0.000 1.080 216 I CA 0.026 61.395 61.300 0.115 0.000 1.404 216 I CB 0.217 38.224 38.000 0.012 0.000 1.403 216 I HN 0.429 nan 8.210 nan 0.000 0.539 217 M N 5.951 125.734 119.600 0.306 0.000 2.047 217 M HA 0.437 4.917 4.480 -0.000 0.000 0.342 217 M C 0.395 176.985 176.300 0.484 0.000 1.058 217 M CA -0.402 55.092 55.300 0.322 0.000 0.991 217 M CB 0.763 33.498 32.600 0.225 0.000 1.474 217 M HN 0.702 nan 8.290 nan 0.000 0.419 218 G N 3.629 112.718 108.800 0.483 0.000 2.664 218 G HA2 0.085 4.045 3.960 -0.000 0.000 0.242 218 G HA3 0.085 4.045 3.960 -0.000 0.000 0.242 218 G C 0.729 175.801 174.900 0.286 0.000 1.225 218 G CA -0.633 44.662 45.100 0.324 0.000 0.849 218 G HN 0.985 nan 8.290 nan 0.000 0.581 219 R N 0.056 120.612 120.500 0.094 0.000 2.303 219 R HA -0.056 4.284 4.340 -0.000 0.000 0.225 219 R C 1.937 178.290 176.300 0.088 0.000 1.114 219 R CA 1.332 57.434 56.100 0.004 0.000 1.007 219 R CB -0.445 29.823 30.300 -0.053 0.000 0.861 219 R HN 0.484 nan 8.270 nan 0.000 0.471 220 G N 0.222 109.077 108.800 0.091 0.000 2.464 220 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.217 220 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.217 220 G C 0.034 174.962 174.900 0.046 0.000 1.138 220 G CA 0.034 45.144 45.100 0.016 0.000 0.793 220 G HN 0.253 nan 8.290 nan 0.000 0.539 221 Y N 0.030 120.476 120.300 0.243 0.000 2.326 221 Y HA 0.542 5.092 4.550 -0.000 0.000 0.324 221 Y C 0.545 176.641 175.900 0.326 0.000 1.291 221 Y CA -0.653 57.595 58.100 0.247 0.000 1.348 221 Y CB 1.401 39.996 38.460 0.225 0.000 1.294 221 Y HN 0.095 nan 8.280 nan 0.000 0.525 222 A N 1.709 124.771 122.820 0.403 0.000 2.271 222 A HA 0.412 4.732 4.320 -0.000 0.000 0.317 222 A C -1.893 175.699 177.584 0.012 0.000 1.245 222 A CA -0.425 51.729 52.037 0.195 0.000 0.857 222 A CB -0.070 18.936 19.000 0.010 0.000 1.175 222 A HN 0.767 nan 8.150 nan 0.000 0.512 223 W N 5.565 126.603 121.300 -0.437 0.000 2.391 223 W HA 0.605 5.264 4.660 -0.000 0.000 0.312 223 W C -1.706 174.493 176.519 -0.532 0.000 1.003 223 W CA -0.848 56.036 57.345 -0.768 0.000 1.375 223 W CB 0.619 29.291 29.460 -1.312 0.000 1.253 223 W HN 0.558 nan 8.180 nan 0.000 0.416 224 L N 5.229 125.943 121.223 -0.848 0.000 2.334 224 L HA 0.611 4.951 4.340 -0.000 0.000 0.270 224 L C -0.291 176.047 176.870 -0.888 0.000 1.018 224 L CA -1.050 53.317 54.840 -0.789 0.000 0.811 224 L CB 1.680 43.408 42.059 -0.552 0.000 1.271 224 L HN 0.428 nan 8.230 nan 0.000 0.443 225 D N -2.033 117.975 120.400 -0.654 0.000 2.738 225 D HA 0.259 4.899 4.640 -0.000 0.000 0.237 225 D C -0.061 176.078 176.300 -0.269 0.000 1.123 225 D CA -0.595 53.130 54.000 -0.458 0.000 0.856 225 D CB 1.871 42.417 40.800 -0.423 0.000 1.552 225 D HN 0.513 nan 8.370 nan 0.000 0.480 226 T N -0.609 113.833 114.554 -0.186 0.000 3.287 226 T HA 0.346 4.696 4.350 -0.000 0.000 0.253 226 T C 1.519 176.156 174.700 -0.105 0.000 0.975 226 T CA -0.151 61.869 62.100 -0.134 0.000 0.912 226 T CB -0.131 68.674 68.868 -0.103 0.000 1.071 226 T HN 0.520 nan 8.240 nan 0.000 0.578 227 G N 1.903 110.634 108.800 -0.115 0.000 2.422 227 G HA2 0.113 4.073 3.960 -0.000 0.000 0.218 227 G HA3 0.113 4.073 3.960 -0.000 0.000 0.218 227 G C 0.787 175.599 174.900 -0.146 0.000 1.140 227 G CA 0.863 45.898 45.100 -0.108 0.000 0.775 227 G HN 0.760 nan 8.290 nan 0.000 0.545 228 T N -4.505 109.960 114.554 -0.149 0.000 2.916 228 T HA 0.441 4.791 4.350 -0.000 0.000 0.292 228 T C 0.745 175.361 174.700 -0.140 0.000 1.055 228 T CA -0.511 61.468 62.100 -0.201 0.000 1.009 228 T CB 1.763 70.543 68.868 -0.146 0.000 1.118 228 T HN 0.260 nan 8.240 nan 0.000 0.497 229 H N 0.383 119.428 119.070 -0.041 0.000 2.319 229 H HA -0.120 4.436 4.556 -0.000 0.000 0.297 229 H C 1.511 176.816 175.328 -0.037 0.000 1.097 229 H CA 2.057 58.084 56.048 -0.034 0.000 1.285 229 H CB 0.044 29.792 29.762 -0.023 0.000 1.368 229 H HN 0.615 nan 8.280 nan 0.000 0.495 230 D N 0.013 120.455 120.400 0.072 0.000 2.084 230 D HA -0.135 4.505 4.640 -0.000 0.000 0.196 230 D C 2.471 178.760 176.300 -0.019 0.000 0.985 230 D CA 1.665 55.678 54.000 0.022 0.000 0.826 230 D CB -0.501 40.304 40.800 0.007 0.000 0.978 230 D HN 0.432 nan 8.370 nan 0.000 0.456 231 S N 0.850 116.520 115.700 -0.050 0.000 2.399 231 S HA -0.157 4.313 4.470 -0.000 0.000 0.231 231 S C 2.019 176.565 174.600 -0.090 0.000 1.022 231 S CA 0.587 58.735 58.200 -0.088 0.000 0.983 231 S CB -0.526 62.599 63.200 -0.124 0.000 0.803 231 S HN 0.181 nan 8.310 nan 0.000 0.480 232 L N 0.850 122.038 121.223 -0.060 0.000 2.093 232 L HA 0.183 4.523 4.340 -0.000 0.000 0.208 232 L C 2.161 179.012 176.870 -0.031 0.000 1.085 232 L CA 1.355 56.165 54.840 -0.050 0.000 0.755 232 L CB -0.958 41.094 42.059 -0.013 0.000 0.904 232 L HN 0.371 nan 8.230 nan 0.000 0.435 233 L N -0.340 120.877 121.223 -0.011 0.000 2.056 233 L HA -0.145 4.195 4.340 -0.000 0.000 0.207 233 L C 2.409 179.269 176.870 -0.017 0.000 1.078 233 L CA 1.717 56.555 54.840 -0.004 0.000 0.749 233 L CB -0.679 41.383 42.059 0.006 0.000 0.901 233 L HN 0.376 nan 8.230 nan 0.000 0.433 234 E N -0.672 119.510 120.200 -0.031 0.000 2.077 234 E HA -0.213 4.137 4.350 -0.000 0.000 0.193 234 E C 2.144 178.726 176.600 -0.031 0.000 0.989 234 E CA 1.109 57.492 56.400 -0.030 0.000 0.800 234 E CB -0.237 29.432 29.700 -0.051 0.000 0.746 234 E HN 0.640 nan 8.360 nan 0.000 0.452 235 A N 0.856 123.624 122.820 -0.086 0.000 1.930 235 A HA -0.083 4.237 4.320 -0.000 0.000 0.217 235 A C 2.368 179.927 177.584 -0.040 0.000 1.175 235 A CA 1.571 53.541 52.037 -0.113 0.000 0.627 235 A CB -0.969 17.903 19.000 -0.213 0.000 0.815 235 A HN 0.374 nan 8.150 nan 0.000 0.443 236 G N -0.781 108.001 108.800 -0.030 0.000 2.418 236 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.217 236 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.217 236 G C 1.621 176.487 174.900 -0.055 0.000 1.158 236 G CA 1.346 46.453 45.100 0.011 0.000 0.771 236 G HN 0.565 nan 8.290 nan 0.000 0.545 237 Q N -0.490 119.280 119.800 -0.050 0.000 2.230 237 Q HA 0.056 4.396 4.340 -0.000 0.000 0.202 237 Q C 1.980 177.916 176.000 -0.107 0.000 0.963 237 Q CA 0.844 56.583 55.803 -0.107 0.000 0.866 237 Q CB -0.469 28.234 28.738 -0.057 0.000 0.931 237 Q HN 0.453 nan 8.270 nan 0.000 0.452 238 F N -0.210 119.637 119.950 -0.172 0.000 2.084 238 F HA -0.162 4.365 4.527 -0.000 0.000 0.296 238 F C 1.571 177.242 175.800 -0.216 0.000 1.111 238 F CA 1.176 59.074 58.000 -0.170 0.000 1.224 238 F CB -0.101 38.808 39.000 -0.151 0.000 0.991 238 F HN 0.088 nan 8.300 nan 0.000 0.471 239 I N 0.895 121.439 120.570 -0.044 0.000 2.179 239 I HA -0.278 3.892 4.170 -0.000 0.000 0.242 239 I C 2.763 178.691 176.117 -0.315 0.000 1.088 239 I CA 1.542 62.761 61.300 -0.135 0.000 1.357 239 I CB -2.154 35.872 38.000 0.042 0.000 1.051 239 I HN 0.253 nan 8.210 nan 0.000 0.409 240 A N 0.151 122.633 122.820 -0.564 0.000 1.933 240 A HA -0.198 4.122 4.320 -0.000 0.000 0.218 240 A C 2.430 179.738 177.584 -0.460 0.000 1.175 240 A CA 2.336 53.823 52.037 -0.916 0.000 0.628 240 A CB -1.028 17.181 19.000 -1.319 0.000 0.814 240 A HN 0.417 nan 8.150 nan 0.000 0.444 241 T N 0.336 114.667 114.554 -0.372 0.000 2.746 241 T HA -0.067 4.283 4.350 -0.000 0.000 0.267 241 T C 1.807 176.342 174.700 -0.276 0.000 1.039 241 T CA 1.373 63.299 62.100 -0.291 0.000 1.142 241 T CB -0.347 68.347 68.868 -0.291 0.000 0.866 241 T HN 0.379 nan 8.240 nan 0.000 0.444 242 L N 0.573 121.584 121.223 -0.354 0.000 2.017 242 L HA -0.123 4.217 4.340 -0.000 0.000 0.208 242 L C 2.748 179.523 176.870 -0.158 0.000 1.073 242 L CA 1.572 56.244 54.840 -0.281 0.000 0.745 242 L CB -0.508 41.315 42.059 -0.393 0.000 0.894 242 L HN 0.347 nan 8.230 nan 0.000 0.432 243 E N -0.151 119.963 120.200 -0.145 0.000 2.072 243 E HA -0.170 4.180 4.350 -0.000 0.000 0.191 243 E C 1.790 178.362 176.600 -0.047 0.000 0.985 243 E CA 0.938 57.301 56.400 -0.063 0.000 0.801 243 E CB -0.030 29.678 29.700 0.013 0.000 0.750 243 E HN 0.453 nan 8.360 nan 0.000 0.452 244 N N 0.590 119.248 118.700 -0.070 0.000 2.494 244 N HA -0.088 4.652 4.740 -0.000 0.000 0.182 244 N C 1.688 177.175 175.510 -0.038 0.000 1.076 244 N CA 0.518 53.545 53.050 -0.038 0.000 0.908 244 N CB 0.103 38.561 38.487 -0.048 0.000 0.967 244 N HN -0.002 nan 8.380 nan 0.000 0.449 245 R N 1.388 121.853 120.500 -0.057 0.000 2.080 245 R HA 0.117 4.457 4.340 -0.000 0.000 0.222 245 R C 1.790 178.081 176.300 -0.015 0.000 1.107 245 R CA 1.352 57.427 56.100 -0.042 0.000 0.980 245 R CB -0.155 30.108 30.300 -0.062 0.000 0.879 245 R HN 0.226 nan 8.270 nan 0.000 0.439 246 Q N -1.214 118.581 119.800 -0.008 0.000 2.302 246 Q HA 0.214 4.554 4.340 -0.000 0.000 0.202 246 Q C 0.721 176.748 176.000 0.045 0.000 0.936 246 Q CA 0.682 56.500 55.803 0.024 0.000 0.886 246 Q CB 0.492 29.256 28.738 0.043 0.000 0.986 246 Q HN 0.547 nan 8.270 nan 0.000 0.487 247 G N 1.191 110.013 108.800 0.037 0.000 2.160 247 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 247 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 247 G C -0.120 174.857 174.900 0.130 0.000 1.008 247 G CA 0.233 45.374 45.100 0.067 0.000 0.724 247 G HN 0.186 nan 8.290 nan 0.000 0.514 248 L N -1.188 120.089 121.223 0.090 0.000 2.323 248 L HA 0.696 5.036 4.340 -0.000 0.000 0.265 248 L C 0.390 177.213 176.870 -0.077 0.000 1.012 248 L CA -1.154 53.775 54.840 0.149 0.000 0.820 248 L CB 1.894 44.060 42.059 0.179 0.000 1.334 248 L HN -0.038 nan 8.230 nan 0.000 0.427 249 K N 0.490 120.757 120.400 -0.222 0.000 2.203 249 K HA 0.613 4.933 4.320 -0.000 0.000 0.251 249 K C -1.200 175.402 176.600 0.002 0.000 0.944 249 K CA -0.775 55.345 56.287 -0.279 0.000 0.829 249 K CB 2.626 34.663 32.500 -0.773 0.000 1.125 249 K HN 0.198 nan 8.250 nan 0.000 0.430 250 V N 1.794 121.757 119.914 0.081 0.000 2.481 250 V HA 0.287 4.407 4.120 -0.000 0.000 0.286 250 V C 0.217 176.406 176.094 0.159 0.000 1.042 250 V CA -0.285 62.141 62.300 0.210 0.000 0.928 250 V CB 1.036 33.006 31.823 0.244 0.000 0.986 250 V HN 1.035 nan 8.190 nan 0.000 0.462 251 A N 3.087 126.011 122.820 0.173 0.000 2.466 251 A HA -0.204 4.116 4.320 -0.000 0.000 0.295 251 A C 0.390 177.973 177.584 -0.001 0.000 1.465 251 A CA 0.753 52.818 52.037 0.046 0.000 0.744 251 A CB -1.727 17.202 19.000 -0.119 0.000 1.098 251 A HN 1.728 nan 8.150 nan 0.000 0.402 252 C N 1.017 120.340 119.300 0.039 0.000 2.258 252 C HA 0.723 5.183 4.460 -0.000 0.000 0.321 252 C C -0.524 174.387 174.990 -0.131 0.000 1.168 252 C CA -1.623 57.433 59.018 0.063 0.000 1.531 252 C CB 0.394 28.185 27.740 0.084 0.000 2.095 252 C HN 0.463 nan 8.230 nan 0.000 0.449 253 P HA -0.118 nan 4.420 nan 0.000 0.216 253 P C 1.212 178.145 177.300 -0.612 0.000 1.150 253 P CA 1.618 64.350 63.100 -0.613 0.000 0.837 253 P CB 0.261 31.205 31.700 -1.260 0.000 0.786 254 E N -0.262 119.542 120.200 -0.660 0.000 2.085 254 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 254 E C 2.070 178.576 176.600 -0.158 0.000 0.994 254 E CA 1.250 57.403 56.400 -0.411 0.000 0.801 254 E CB -0.644 28.913 29.700 -0.238 0.000 0.743 254 E HN 0.441 nan 8.360 nan 0.000 0.453 255 E N 0.532 120.661 120.200 -0.118 0.000 2.072 255 E HA -0.190 4.160 4.350 -0.000 0.000 0.191 255 E C 2.004 178.596 176.600 -0.012 0.000 0.985 255 E CA 1.003 57.389 56.400 -0.023 0.000 0.801 255 E CB -0.074 29.643 29.700 0.028 0.000 0.750 255 E HN 0.267 nan 8.360 nan 0.000 0.452 256 I N 1.061 121.585 120.570 -0.076 0.000 2.202 256 I HA -0.219 3.951 4.170 -0.000 0.000 0.242 256 I C 2.669 178.666 176.117 -0.199 0.000 1.091 256 I CA 0.885 62.114 61.300 -0.118 0.000 1.368 256 I CB -0.393 37.545 38.000 -0.103 0.000 1.058 256 I HN 0.196 nan 8.210 nan 0.000 0.410 257 A N 0.520 123.270 122.820 -0.116 0.000 1.892 257 A HA -0.325 3.995 4.320 -0.000 0.000 0.218 257 A C 2.323 179.871 177.584 -0.061 0.000 1.188 257 A CA 2.091 54.110 52.037 -0.031 0.000 0.631 257 A CB -1.211 17.896 19.000 0.178 0.000 0.822 257 A HN 0.572 nan 8.150 nan 0.000 0.447 258 Y N 0.577 120.812 120.300 -0.107 0.000 2.242 258 Y HA -0.133 4.417 4.550 -0.000 0.000 0.291 258 Y C 2.395 178.218 175.900 -0.129 0.000 1.137 258 Y CA 1.863 59.912 58.100 -0.085 0.000 1.181 258 Y CB -0.216 38.198 38.460 -0.077 0.000 0.989 258 Y HN 0.282 nan 8.280 nan 0.000 0.527 259 R N -0.186 120.175 120.500 -0.232 0.000 2.115 259 R HA -0.090 4.250 4.340 -0.000 0.000 0.226 259 R C 1.922 178.011 176.300 -0.352 0.000 1.100 259 R CA 1.287 57.203 56.100 -0.307 0.000 0.980 259 R CB -0.222 29.986 30.300 -0.153 0.000 0.875 259 R HN 0.453 nan 8.270 nan 0.000 0.445 260 Q N 0.830 120.351 119.800 -0.464 0.000 2.472 260 Q HA 0.008 4.348 4.340 -0.000 0.000 0.208 260 Q C 0.033 175.739 176.000 -0.490 0.000 0.958 260 Q CA 0.398 55.817 55.803 -0.639 0.000 0.932 260 Q CB 0.391 28.333 28.738 -1.327 0.000 1.007 260 Q HN 0.248 nan 8.270 nan 0.000 0.508 261 K N -1.312 118.887 120.400 -0.335 0.000 3.291 261 K HA -0.150 4.170 4.320 -0.000 0.000 0.290 261 K C 0.070 176.749 176.600 0.132 0.000 1.235 261 K CA 0.740 56.954 56.287 -0.122 0.000 0.848 261 K CB -1.876 30.576 32.500 -0.081 0.000 1.295 261 K HN 0.296 nan 8.250 nan 0.000 0.497 262 W N 1.063 122.362 121.300 -0.002 0.000 2.658 262 W HA 0.232 4.892 4.660 0.000 0.000 0.263 262 W C 1.517 178.074 176.519 0.064 0.000 1.274 262 W CA 0.478 57.843 57.345 0.034 0.000 1.343 262 W CB -0.167 29.323 29.460 0.050 0.000 1.106 262 W HN 0.318 nan 8.180 nan 0.000 0.615 263 I N -1.378 119.360 120.570 0.280 0.000 3.074 263 I HA 0.543 4.713 4.170 -0.000 0.000 0.310 263 I C -0.566 175.678 176.117 0.211 0.000 1.153 263 I CA -1.203 60.237 61.300 0.233 0.000 0.993 263 I CB 2.145 40.297 38.000 0.253 0.000 1.237 263 I HN -0.263 nan 8.210 nan 0.000 0.443 264 D N 2.420 122.939 120.400 0.199 0.000 2.506 264 D HA 0.598 5.238 4.640 -0.000 0.000 0.254 264 D C 0.965 177.421 176.300 0.260 0.000 1.089 264 D CA -0.299 53.829 54.000 0.214 0.000 1.050 264 D CB 1.352 42.230 40.800 0.130 0.000 1.221 264 D HN 0.697 nan 8.370 nan 0.000 0.589 265 A N 0.107 123.088 122.820 0.268 0.000 1.917 265 A HA -0.040 4.280 4.320 -0.000 0.000 0.219 265 A C 2.177 179.780 177.584 0.033 0.000 1.182 265 A CA 2.913 55.025 52.037 0.124 0.000 0.633 265 A CB -1.543 17.524 19.000 0.113 0.000 0.819 265 A HN 0.732 nan 8.150 nan 0.000 0.448 266 A N -1.104 121.751 122.820 0.057 0.000 1.908 266 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 266 A C 2.134 179.743 177.584 0.043 0.000 1.181 266 A CA 1.930 53.990 52.037 0.038 0.000 0.627 266 A CB -0.606 18.420 19.000 0.044 0.000 0.818 266 A HN 0.635 nan 8.150 nan 0.000 0.445 267 Q N -1.316 118.527 119.800 0.072 0.000 2.084 267 Q HA -0.148 4.192 4.340 -0.000 0.000 0.202 267 Q C 2.059 178.101 176.000 0.071 0.000 0.978 267 Q CA 1.549 57.405 55.803 0.088 0.000 0.844 267 Q CB -0.272 28.544 28.738 0.130 0.000 0.898 267 Q HN 0.592 nan 8.270 nan 0.000 0.426 268 L N 0.764 122.004 121.223 0.028 0.000 2.093 268 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 268 L C 1.978 178.814 176.870 -0.056 0.000 1.085 268 L CA 1.918 56.729 54.840 -0.049 0.000 0.755 268 L CB -0.503 41.407 42.059 -0.248 0.000 0.904 268 L HN 0.173 nan 8.230 nan 0.000 0.435 269 E N -0.206 119.960 120.200 -0.056 0.000 2.058 269 E HA -0.300 4.050 4.350 -0.000 0.000 0.194 269 E C 2.264 178.864 176.600 0.000 0.000 0.997 269 E CA 1.737 58.112 56.400 -0.042 0.000 0.801 269 E CB -0.229 29.453 29.700 -0.029 0.000 0.746 269 E HN 0.476 nan 8.360 nan 0.000 0.450 270 K N 0.248 120.662 120.400 0.023 0.000 2.211 270 K HA -0.128 4.192 4.320 -0.000 0.000 0.203 270 K C 1.979 178.621 176.600 0.069 0.000 1.050 270 K CA 0.886 57.199 56.287 0.044 0.000 0.945 270 K CB -0.049 32.480 32.500 0.049 0.000 0.732 270 K HN 0.228 nan 8.250 nan 0.000 0.451 271 L N 0.399 121.674 121.223 0.086 0.000 2.217 271 L HA -0.076 4.264 4.340 -0.000 0.000 0.211 271 L C 2.538 179.482 176.870 0.123 0.000 1.107 271 L CA 0.876 55.799 54.840 0.138 0.000 0.783 271 L CB -0.329 41.842 42.059 0.187 0.000 0.919 271 L HN 0.248 nan 8.230 nan 0.000 0.442 272 A N 0.033 122.895 122.820 0.070 0.000 1.874 272 A HA -0.063 4.257 4.320 -0.000 0.000 0.214 272 A C 2.576 180.200 177.584 0.066 0.000 1.189 272 A CA 1.272 53.345 52.037 0.061 0.000 0.615 272 A CB -0.658 18.344 19.000 0.004 0.000 0.830 272 A HN 0.333 nan 8.150 nan 0.000 0.443 273 A N 0.858 123.707 122.820 0.049 0.000 1.894 273 A HA -0.206 4.113 4.320 -0.000 0.000 0.220 273 A C 0.428 178.045 177.584 0.055 0.000 1.237 273 A CA 2.326 54.389 52.037 0.043 0.000 0.660 273 A CB -2.020 17.002 19.000 0.036 0.000 0.835 273 A HN 0.512 nan 8.150 nan 0.000 0.461 274 P HA -0.045 nan 4.420 nan 0.000 0.225 274 P C 0.861 178.206 177.300 0.075 0.000 1.148 274 P CA 0.901 64.039 63.100 0.064 0.000 0.779 274 P CB -0.090 31.652 31.700 0.071 0.000 0.780 275 L N -1.387 119.896 121.223 0.099 0.000 2.728 275 L HA 0.308 4.648 4.340 -0.000 0.000 0.238 275 L C 2.238 179.171 176.870 0.106 0.000 1.143 275 L CA 0.007 54.920 54.840 0.122 0.000 0.937 275 L CB -0.332 41.851 42.059 0.207 0.000 1.225 275 L HN -0.152 nan 8.230 nan 0.000 0.507 276 A N -0.057 122.807 122.820 0.074 0.000 2.121 276 A HA -0.100 4.220 4.320 -0.000 0.000 0.218 276 A C 2.137 179.751 177.584 0.050 0.000 1.154 276 A CA 1.077 53.148 52.037 0.057 0.000 0.679 276 A CB -0.103 18.920 19.000 0.038 0.000 0.795 276 A HN 0.129 nan 8.150 nan 0.000 0.458 277 K N 0.455 120.883 120.400 0.048 0.000 2.296 277 K HA -0.046 4.274 4.320 -0.000 0.000 0.200 277 K C 0.452 177.078 176.600 0.042 0.000 1.048 277 K CA 0.941 57.250 56.287 0.037 0.000 0.966 277 K CB -0.467 32.051 32.500 0.030 0.000 0.754 277 K HN 0.885 nan 8.250 nan 0.000 0.466 278 N N -2.328 116.407 118.700 0.059 0.000 2.525 278 N HA 0.238 4.978 4.740 -0.000 0.000 0.288 278 N C 1.182 176.748 175.510 0.092 0.000 1.242 278 N CA -0.239 52.850 53.050 0.064 0.000 0.905 278 N CB 0.637 39.160 38.487 0.059 0.000 1.258 278 N HN -0.170 nan 8.380 nan 0.000 0.551 279 G N -0.952 107.902 108.800 0.089 0.000 2.450 279 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.220 279 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.220 279 G C 0.912 175.902 174.900 0.151 0.000 1.130 279 G CA 0.731 45.890 45.100 0.098 0.000 0.760 279 G HN 0.653 nan 8.290 nan 0.000 0.557 280 Y N 1.616 121.943 120.300 0.045 0.000 2.184 280 Y HA 0.047 4.597 4.550 -0.000 0.000 0.290 280 Y C 2.818 178.792 175.900 0.125 0.000 1.129 280 Y CA 1.531 59.678 58.100 0.079 0.000 1.144 280 Y CB -0.408 38.081 38.460 0.049 0.000 0.995 280 Y HN 0.136 nan 8.280 nan 0.000 0.513 281 G N -0.507 108.446 108.800 0.255 0.000 2.446 281 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 281 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 281 G C 1.431 176.369 174.900 0.064 0.000 1.168 281 G CA 1.037 46.225 45.100 0.147 0.000 0.771 281 G HN 0.456 nan 8.290 nan 0.000 0.551 282 Q N -1.008 118.837 119.800 0.074 0.000 2.135 282 Q HA -0.176 4.164 4.340 -0.000 0.000 0.204 282 Q C 2.203 178.224 176.000 0.034 0.000 0.981 282 Q CA 1.636 57.465 55.803 0.044 0.000 0.856 282 Q CB -0.347 28.424 28.738 0.056 0.000 0.902 282 Q HN 0.689 nan 8.270 nan 0.000 0.425 283 Y N 0.876 121.123 120.300 -0.089 0.000 2.181 283 Y HA -0.209 4.341 4.550 -0.000 0.000 0.288 283 Y C 1.682 177.479 175.900 -0.172 0.000 1.146 283 Y CA 1.310 59.329 58.100 -0.135 0.000 1.164 283 Y CB -0.117 38.235 38.460 -0.181 0.000 0.982 283 Y HN 0.016 nan 8.280 nan 0.000 0.515 284 L N 0.216 121.315 121.223 -0.207 0.000 2.012 284 L HA -0.277 4.063 4.340 -0.000 0.000 0.210 284 L C 2.474 179.173 176.870 -0.286 0.000 1.073 284 L CA 1.942 56.605 54.840 -0.295 0.000 0.748 284 L CB -0.659 41.310 42.059 -0.151 0.000 0.891 284 L HN 0.193 nan 8.230 nan 0.000 0.431 285 K N -0.109 120.186 120.400 -0.176 0.000 2.057 285 K HA -0.231 4.089 4.320 -0.000 0.000 0.207 285 K C 2.234 178.724 176.600 -0.183 0.000 1.049 285 K CA 1.467 57.663 56.287 -0.152 0.000 0.931 285 K CB -0.203 32.248 32.500 -0.083 0.000 0.714 285 K HN 0.176 nan 8.250 nan 0.000 0.440 286 R N 1.469 121.854 120.500 -0.192 0.000 2.096 286 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 286 R C 2.076 178.230 176.300 -0.243 0.000 1.127 286 R CA 1.030 57.021 56.100 -0.181 0.000 0.968 286 R CB -0.279 29.934 30.300 -0.144 0.000 0.861 286 R HN 0.126 nan 8.270 nan 0.000 0.440 287 L N 0.702 121.698 121.223 -0.379 0.000 2.263 287 L HA -0.198 4.142 4.340 -0.000 0.000 0.216 287 L C 2.091 178.803 176.870 -0.263 0.000 1.111 287 L CA 0.992 55.622 54.840 -0.350 0.000 0.773 287 L CB -0.405 41.389 42.059 -0.442 0.000 0.906 287 L HN 0.326 nan 8.230 nan 0.000 0.439 288 L N -0.461 120.598 121.223 -0.273 0.000 2.465 288 L HA -0.076 4.264 4.340 -0.000 0.000 0.224 288 L C 1.860 178.667 176.870 -0.106 0.000 1.145 288 L CA 1.294 56.005 54.840 -0.215 0.000 0.834 288 L CB -0.405 41.531 42.059 -0.205 0.000 0.944 288 L HN 0.434 nan 8.230 nan 0.000 0.451 289 T N -5.178 109.313 114.554 -0.104 0.000 3.170 289 T HA 0.191 4.541 4.350 -0.000 0.000 0.288 289 T C 0.133 174.795 174.700 -0.064 0.000 0.992 289 T CA -0.442 61.618 62.100 -0.067 0.000 0.909 289 T CB 0.385 69.218 68.868 -0.059 0.000 1.133 289 T HN 0.144 nan 8.240 nan 0.000 0.530 290 E N 1.110 121.260 120.200 -0.082 0.000 2.248 290 E HA 0.441 4.791 4.350 -0.000 0.000 0.267 290 E C -1.212 175.324 176.600 -0.106 0.000 0.877 290 E CA -0.585 55.766 56.400 -0.082 0.000 0.759 290 E CB 1.892 31.541 29.700 -0.084 0.000 1.182 290 E HN 0.117 nan 8.360 nan 0.000 0.418 291 T N 2.640 117.110 114.554 -0.140 0.000 2.749 291 T HA 0.279 4.629 4.350 -0.000 0.000 0.295 291 T C -0.515 173.957 174.700 -0.381 0.000 0.936 291 T CA -0.361 61.584 62.100 -0.260 0.000 1.060 291 T CB 0.745 69.431 68.868 -0.302 0.000 0.904 291 T HN 0.168 nan 8.240 nan 0.000 0.500 292 V N 5.181 124.887 119.914 -0.347 0.000 2.378 292 V HA 0.367 4.487 4.120 -0.000 0.000 0.288 292 V C -0.556 175.339 176.094 -0.333 0.000 1.016 292 V CA -1.010 61.131 62.300 -0.266 0.000 0.840 292 V CB 0.467 32.235 31.823 -0.092 0.000 0.994 292 V HN 0.789 nan 8.190 nan 0.000 0.431 293 Y N 0.000 120.312 120.300 0.019 0.000 2.660 293 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 293 Y CA 0.000 58.109 58.100 0.016 0.000 1.940 293 Y CB 0.000 38.467 38.460 0.011 0.000 1.050 293 Y HN 0.000 nan 8.280 nan 0.000 0.758