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 2cvh_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLSTGTKSLD SLLGGGFAPG VLTQVYGPYA SGKTTLALQT GLLSGKKVAY DATA SEQUENCE VDTEGGFSPE RLVQMAETRG LNPEEALSRF ILFTPSDFKE QRRVIGSLKK DATA SEQUENCE TVDSNFALVV VDSITAHYRA EENRSGLIAE LSRQLQVLLW IARKHNIPVI DATA SEQUENCE VINQVHFDSR TEMTKPVAEQ TLGYRCKDIL RLDKLPKPGL RVAVLERHRF DATA SEQUENCE RPEGLMAYFR ITERGIEDVE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.373 176.300 0.122 0.000 1.140 1 M CA 0.000 55.376 55.300 0.126 0.000 0.988 1 M CB 0.000 32.675 32.600 0.125 0.000 1.302 2 L N 2.192 123.515 121.223 0.167 0.000 2.270 2 L HA 0.368 4.713 4.340 0.008 0.000 0.286 2 L C 0.535 177.524 176.870 0.198 0.000 1.059 2 L CA -0.063 54.877 54.840 0.166 0.000 0.839 2 L CB 1.070 43.235 42.059 0.177 0.000 1.221 2 L HN 0.957 nan 8.230 nan 0.000 0.431 3 S N 1.791 117.568 115.700 0.128 0.000 2.558 3 S HA -0.039 4.436 4.470 0.008 0.000 0.287 3 S C 1.409 176.093 174.600 0.140 0.000 1.321 3 S CA 0.233 58.496 58.200 0.104 0.000 1.048 3 S CB 0.870 64.111 63.200 0.067 0.000 0.844 3 S HN 0.782 nan 8.310 nan 0.000 0.512 4 T N 1.256 115.869 114.554 0.099 0.000 3.081 4 T HA 0.343 4.698 4.350 0.008 0.000 0.250 4 T C 1.465 176.199 174.700 0.057 0.000 1.100 4 T CA 0.588 62.752 62.100 0.108 0.000 1.038 4 T CB -0.375 68.497 68.868 0.006 0.000 0.962 4 T HN 1.684 nan 8.240 nan 0.000 0.516 5 G N 0.970 109.797 108.800 0.046 0.000 2.148 5 G HA2 -0.219 3.746 3.960 0.008 0.000 0.254 5 G HA3 -0.219 3.746 3.960 0.008 0.000 0.254 5 G C 0.099 175.012 174.900 0.022 0.000 0.981 5 G CA 0.287 45.410 45.100 0.038 0.000 0.670 5 G HN 0.783 nan 8.290 nan 0.000 0.528 6 T N 0.419 114.974 114.554 0.001 0.000 2.840 6 T HA 0.501 4.856 4.350 0.008 0.000 0.287 6 T C 0.987 175.681 174.700 -0.010 0.000 0.991 6 T CA -0.406 61.691 62.100 -0.005 0.000 0.964 6 T CB 2.077 70.918 68.868 -0.044 0.000 0.954 6 T HN 0.048 nan 8.240 nan 0.000 0.438 7 K N 2.167 122.573 120.400 0.009 0.000 2.063 7 K HA -0.133 4.192 4.320 0.008 0.000 0.208 7 K C 2.349 178.947 176.600 -0.003 0.000 1.048 7 K CA 2.061 58.352 56.287 0.007 0.000 0.928 7 K CB -0.333 32.180 32.500 0.021 0.000 0.713 7 K HN 0.690 nan 8.250 nan 0.000 0.442 8 S N 0.669 116.374 115.700 0.008 0.000 2.357 8 S HA -0.083 4.392 4.470 0.008 0.000 0.221 8 S C 2.303 176.870 174.600 -0.054 0.000 1.031 8 S CA 0.752 58.953 58.200 0.002 0.000 0.982 8 S CB -0.644 62.590 63.200 0.057 0.000 0.853 8 S HN 0.269 nan 8.310 nan 0.000 0.458 9 L N 1.492 122.663 121.223 -0.087 0.000 2.083 9 L HA -0.108 4.237 4.340 0.008 0.000 0.209 9 L C 2.290 179.053 176.870 -0.178 0.000 1.083 9 L CA 1.504 56.242 54.840 -0.170 0.000 0.752 9 L CB -0.671 41.243 42.059 -0.242 0.000 0.899 9 L HN 0.265 nan 8.230 nan 0.000 0.433 10 D N -0.766 119.563 120.400 -0.118 0.000 2.149 10 D HA -0.107 4.538 4.640 0.008 0.000 0.201 10 D C 2.421 178.668 176.300 -0.089 0.000 0.972 10 D CA 1.028 54.970 54.000 -0.096 0.000 0.835 10 D CB 0.038 40.813 40.800 -0.041 0.000 0.966 10 D HN 0.098 nan 8.370 nan 0.000 0.476 11 S N 0.606 116.263 115.700 -0.073 0.000 2.348 11 S HA -0.131 4.344 4.470 0.008 0.000 0.221 11 S C 1.873 176.405 174.600 -0.114 0.000 1.033 11 S CA 0.457 58.619 58.200 -0.065 0.000 1.010 11 S CB -0.336 62.840 63.200 -0.041 0.000 0.891 11 S HN 0.168 nan 8.310 nan 0.000 0.442 12 L N 1.613 122.750 121.223 -0.143 0.000 2.043 12 L HA -0.008 4.337 4.340 0.008 0.000 0.212 12 L C 1.687 178.368 176.870 -0.314 0.000 1.075 12 L CA 1.763 56.481 54.840 -0.202 0.000 0.752 12 L CB -0.483 41.459 42.059 -0.195 0.000 0.891 12 L HN 0.291 nan 8.230 nan 0.000 0.432 13 L N -0.729 120.309 121.223 -0.308 0.000 2.591 13 L HA 0.243 4.588 4.340 0.008 0.000 0.228 13 L C 1.488 178.184 176.870 -0.290 0.000 1.133 13 L CA 0.497 55.104 54.840 -0.388 0.000 0.880 13 L CB -0.600 41.258 42.059 -0.335 0.000 1.033 13 L HN 0.548 nan 8.230 nan 0.000 0.450 14 G N -0.119 108.577 108.800 -0.173 0.000 2.148 14 G HA2 -0.229 3.736 3.960 0.008 0.000 0.254 14 G HA3 -0.229 3.736 3.960 0.008 0.000 0.254 14 G C 0.807 175.771 174.900 0.106 0.000 0.981 14 G CA 0.188 45.316 45.100 0.048 0.000 0.670 14 G HN 0.623 nan 8.290 nan 0.000 0.528 15 G N -2.521 106.293 108.800 0.022 0.000 2.813 15 G HA2 0.558 4.523 3.960 0.008 0.000 0.194 15 G HA3 0.558 4.523 3.960 0.008 0.000 0.194 15 G C 1.337 176.250 174.900 0.022 0.000 1.010 15 G CA 0.986 46.108 45.100 0.037 0.000 0.771 15 G HN 2.722 nan 8.290 nan 0.000 0.485 16 G N -1.005 107.787 108.800 -0.013 0.000 2.350 16 G HA2 0.474 4.439 3.960 0.008 0.000 0.282 16 G HA3 0.474 4.439 3.960 0.008 0.000 0.282 16 G C -0.787 174.104 174.900 -0.016 0.000 1.314 16 G CA -0.393 44.692 45.100 -0.025 0.000 0.915 16 G HN 0.779 nan 8.290 nan 0.000 0.499 17 F N 1.519 121.501 119.950 0.054 0.000 2.518 17 F HA 0.501 5.033 4.527 0.009 0.000 0.359 17 F C 1.321 177.174 175.800 0.089 0.000 1.118 17 F CA 0.833 58.874 58.000 0.067 0.000 1.287 17 F CB 1.131 40.156 39.000 0.043 0.000 1.132 17 F HN 0.685 nan 8.300 nan 0.000 0.587 18 A N 5.408 128.399 122.820 0.285 0.000 2.366 18 A HA 0.472 4.797 4.320 0.008 0.000 0.272 18 A C -2.361 175.319 177.584 0.159 0.000 1.135 18 A CA -1.618 50.544 52.037 0.207 0.000 0.804 18 A CB -0.302 18.806 19.000 0.181 0.000 1.064 18 A HN 0.424 nan 8.150 nan 0.000 0.499 19 P HA 0.284 nan 4.420 nan 0.000 0.275 19 P C 0.754 178.102 177.300 0.079 0.000 1.228 19 P CA 1.146 64.303 63.100 0.096 0.000 0.786 19 P CB 1.142 32.892 31.700 0.084 0.000 0.927 20 G N 0.795 109.637 108.800 0.070 0.000 2.148 20 G HA2 -0.137 3.828 3.960 0.008 0.000 0.254 20 G HA3 -0.137 3.828 3.960 0.008 0.000 0.254 20 G C -0.061 174.873 174.900 0.056 0.000 0.981 20 G CA 0.259 45.395 45.100 0.060 0.000 0.670 20 G HN 0.795 nan 8.290 nan 0.000 0.528 21 V N -2.958 116.992 119.914 0.060 0.000 3.114 21 V HA 0.839 4.964 4.120 0.008 0.000 0.308 21 V C 0.146 176.273 176.094 0.054 0.000 1.168 21 V CA -1.729 60.602 62.300 0.051 0.000 1.015 21 V CB 2.169 34.015 31.823 0.038 0.000 1.050 21 V HN 0.327 nan 8.190 nan 0.000 0.433 22 L N 2.046 123.295 121.223 0.044 0.000 2.257 22 L HA 0.543 4.888 4.340 0.008 0.000 0.290 22 L C -0.002 176.903 176.870 0.059 0.000 1.044 22 L CA -0.060 54.804 54.840 0.041 0.000 0.810 22 L CB 1.509 43.584 42.059 0.027 0.000 1.193 22 L HN 0.814 nan 8.230 nan 0.000 0.425 23 T N 3.115 117.727 114.554 0.097 0.000 2.758 23 T HA 0.205 4.560 4.350 0.008 0.000 0.285 23 T C -0.123 174.657 174.700 0.134 0.000 0.981 23 T CA -0.337 61.855 62.100 0.153 0.000 0.965 23 T CB 1.526 70.597 68.868 0.338 0.000 0.927 23 T HN 0.503 nan 8.240 nan 0.000 0.448 24 Q N 2.984 122.854 119.800 0.115 0.000 2.261 24 Q HA 0.526 4.871 4.340 0.008 0.000 0.252 24 Q C -1.395 174.713 176.000 0.181 0.000 0.915 24 Q CA -0.521 55.355 55.803 0.122 0.000 0.915 24 Q CB 0.787 29.584 28.738 0.099 0.000 1.204 24 Q HN 0.433 nan 8.270 nan 0.000 0.421 25 V N 6.076 126.092 119.914 0.170 0.000 2.409 25 V HA 0.374 4.499 4.120 0.008 0.000 0.290 25 V C -1.208 174.973 176.094 0.144 0.000 1.017 25 V CA -0.688 61.696 62.300 0.140 0.000 0.841 25 V CB 0.603 32.515 31.823 0.149 0.000 1.003 25 V HN 0.757 nan 8.190 nan 0.000 0.426 26 Y N 2.668 122.966 120.300 -0.003 0.000 2.570 26 Y HA 1.042 5.597 4.550 0.008 0.000 0.345 26 Y C 0.049 175.920 175.900 -0.048 0.000 1.014 26 Y CA -0.691 57.387 58.100 -0.036 0.000 1.063 26 Y CB 2.324 40.753 38.460 -0.051 0.000 1.272 26 Y HN 0.871 nan 8.280 nan 0.000 0.477 27 G N 0.884 109.661 108.800 -0.038 0.000 2.320 27 G HA2 0.385 4.349 3.960 0.008 0.000 0.297 27 G HA3 0.385 4.349 3.960 0.008 0.000 0.297 27 G C -3.540 171.308 174.900 -0.086 0.000 1.344 27 G CA -1.084 43.948 45.100 -0.112 0.000 0.851 27 G HN 0.564 nan 8.290 nan 0.000 0.567 28 P HA 0.342 nan 4.420 nan 0.000 0.275 28 P C -0.670 176.558 177.300 -0.121 0.000 1.266 28 P CA -0.289 62.764 63.100 -0.079 0.000 0.793 28 P CB 0.557 32.285 31.700 0.046 0.000 1.074 29 Y N -0.995 119.345 120.300 0.067 0.000 2.480 29 Y HA 0.226 4.781 4.550 0.008 0.000 0.338 29 Y C 1.856 177.789 175.900 0.055 0.000 1.220 29 Y CA 1.253 59.390 58.100 0.062 0.000 1.430 29 Y CB -0.392 38.102 38.460 0.056 0.000 1.311 29 Y HN 0.656 nan 8.280 nan 0.000 0.575 30 A N 0.313 123.255 122.820 0.204 0.000 2.979 30 A HA -0.314 4.010 4.320 0.008 0.000 0.260 30 A C 1.774 179.416 177.584 0.097 0.000 1.282 30 A CA 1.286 53.403 52.037 0.132 0.000 0.971 30 A CB -2.354 16.713 19.000 0.112 0.000 1.124 30 A HN 1.024 nan 8.150 nan 0.000 0.826 31 S N -1.851 113.900 115.700 0.085 0.000 2.453 31 S HA 0.354 4.829 4.470 0.008 0.000 0.231 31 S C 2.284 176.977 174.600 0.155 0.000 1.005 31 S CA 1.564 59.806 58.200 0.069 0.000 0.949 31 S CB -0.085 63.130 63.200 0.026 0.000 0.774 31 S HN 2.569 nan 8.310 nan 0.000 0.510 32 G N 1.977 110.879 108.800 0.170 0.000 2.168 32 G HA2 -0.270 3.695 3.960 0.008 0.000 0.197 32 G HA3 -0.270 3.695 3.960 0.008 0.000 0.197 32 G C 0.726 175.731 174.900 0.174 0.000 0.997 32 G CA 0.288 45.534 45.100 0.243 0.000 0.658 32 G HN 0.685 nan 8.290 nan 0.000 0.513 33 K N -0.376 120.099 120.400 0.125 0.000 2.025 33 K HA -0.029 4.296 4.320 0.008 0.000 0.207 33 K C 2.085 178.756 176.600 0.118 0.000 1.049 33 K CA 1.878 58.223 56.287 0.097 0.000 0.933 33 K CB -0.705 31.832 32.500 0.062 0.000 0.714 33 K HN 0.195 nan 8.250 nan 0.000 0.438 34 T N 1.303 115.940 114.554 0.139 0.000 2.777 34 T HA -0.093 4.262 4.350 0.008 0.000 0.266 34 T C 1.928 176.727 174.700 0.165 0.000 1.040 34 T CA 1.935 64.150 62.100 0.191 0.000 1.141 34 T CB -0.491 68.493 68.868 0.194 0.000 0.868 34 T HN 0.395 nan 8.240 nan 0.000 0.444 35 T N 2.506 117.131 114.554 0.119 0.000 2.788 35 T HA 0.058 4.413 4.350 0.008 0.000 0.268 35 T C 1.897 176.657 174.700 0.100 0.000 1.044 35 T CA 0.595 62.749 62.100 0.091 0.000 1.139 35 T CB -0.386 68.537 68.868 0.091 0.000 0.867 35 T HN 0.193 nan 8.240 nan 0.000 0.454 36 L N 0.622 121.901 121.223 0.093 0.000 2.017 36 L HA -0.118 4.227 4.340 0.008 0.000 0.208 36 L C 2.870 179.817 176.870 0.129 0.000 1.073 36 L CA 1.627 56.516 54.840 0.080 0.000 0.745 36 L CB -0.728 41.369 42.059 0.063 0.000 0.894 36 L HN 0.297 nan 8.230 nan 0.000 0.432 37 A N 0.000 122.901 122.820 0.135 0.000 1.883 37 A HA -0.242 4.083 4.320 0.008 0.000 0.217 37 A C 2.189 179.950 177.584 0.295 0.000 1.186 37 A CA 1.647 53.769 52.037 0.142 0.000 0.624 37 A CB -0.834 18.280 19.000 0.191 0.000 0.822 37 A HN 0.465 nan 8.150 nan 0.000 0.444 38 L N -1.050 120.372 121.223 0.332 0.000 2.012 38 L HA -0.282 4.063 4.340 0.008 0.000 0.210 38 L C 2.983 180.029 176.870 0.293 0.000 1.073 38 L CA 2.124 57.161 54.840 0.329 0.000 0.748 38 L CB -0.451 41.644 42.059 0.059 0.000 0.891 38 L HN 0.649 nan 8.230 nan 0.000 0.431 39 Q N -0.810 119.097 119.800 0.179 0.000 2.079 39 Q HA -0.178 4.167 4.340 0.008 0.000 0.200 39 Q C 1.989 178.084 176.000 0.158 0.000 0.974 39 Q CA 2.132 58.021 55.803 0.144 0.000 0.840 39 Q CB 0.083 28.878 28.738 0.095 0.000 0.898 39 Q HN 0.400 nan 8.270 nan 0.000 0.430 40 T N -0.307 114.341 114.554 0.158 0.000 2.708 40 T HA -0.113 4.242 4.350 0.008 0.000 0.266 40 T C 1.618 176.382 174.700 0.107 0.000 1.037 40 T CA 1.202 63.382 62.100 0.133 0.000 1.146 40 T CB -0.765 68.154 68.868 0.085 0.000 0.865 40 T HN 0.593 nan 8.240 nan 0.000 0.435 41 G N 2.035 110.921 108.800 0.144 0.000 2.446 41 G HA2 -0.167 3.798 3.960 0.008 0.000 0.217 41 G HA3 -0.167 3.798 3.960 0.008 0.000 0.217 41 G C 1.506 176.479 174.900 0.121 0.000 1.168 41 G CA 0.514 45.653 45.100 0.065 0.000 0.771 41 G HN 0.400 nan 8.290 nan 0.000 0.551 42 L N 0.368 121.792 121.223 0.334 0.000 2.013 42 L HA -0.026 4.319 4.340 0.008 0.000 0.212 42 L C 2.676 179.629 176.870 0.140 0.000 1.073 42 L CA 1.724 56.736 54.840 0.287 0.000 0.753 42 L CB -0.494 41.712 42.059 0.246 0.000 0.890 42 L HN 0.262 nan 8.230 nan 0.000 0.432 43 L N -0.182 121.108 121.223 0.111 0.000 2.478 43 L HA -0.081 4.264 4.340 0.008 0.000 0.223 43 L C 2.736 179.638 176.870 0.053 0.000 1.140 43 L CA 0.791 55.675 54.840 0.075 0.000 0.842 43 L CB -0.497 41.607 42.059 0.074 0.000 0.953 43 L HN 0.370 nan 8.230 nan 0.000 0.452 44 S N 0.024 115.749 115.700 0.042 0.000 2.383 44 S HA -0.081 4.394 4.470 0.008 0.000 0.227 44 S C 1.811 176.411 174.600 -0.000 0.000 1.026 44 S CA 0.947 59.157 58.200 0.017 0.000 0.981 44 S CB -0.320 62.874 63.200 -0.008 0.000 0.818 44 S HN 0.532 nan 8.310 nan 0.000 0.472 45 G N 0.794 109.590 108.800 -0.007 0.000 2.176 45 G HA2 -0.238 3.727 3.960 0.008 0.000 0.253 45 G HA3 -0.238 3.727 3.960 0.008 0.000 0.253 45 G C 0.028 174.897 174.900 -0.053 0.000 0.979 45 G CA 0.560 45.650 45.100 -0.016 0.000 0.641 45 G HN 0.709 nan 8.290 nan 0.000 0.530 46 K N -0.444 119.901 120.400 -0.092 0.000 2.261 46 K HA 0.624 4.949 4.320 0.008 0.000 0.242 46 K C 0.131 176.573 176.600 -0.264 0.000 1.083 46 K CA -1.122 55.076 56.287 -0.148 0.000 0.880 46 K CB 1.302 33.736 32.500 -0.111 0.000 1.353 46 K HN 0.088 nan 8.250 nan 0.000 0.486 47 K N 0.781 120.929 120.400 -0.420 0.000 2.319 47 K HA 0.225 4.550 4.320 0.008 0.000 0.265 47 K C -0.717 175.533 176.600 -0.582 0.000 1.000 47 K CA -0.193 55.676 56.287 -0.696 0.000 0.943 47 K CB 0.603 32.281 32.500 -1.370 0.000 0.950 47 K HN 0.130 nan 8.250 nan 0.000 0.485 48 V N 1.718 121.320 119.914 -0.520 0.000 2.525 48 V HA 0.339 4.464 4.120 0.008 0.000 0.299 48 V C -0.641 175.466 176.094 0.022 0.000 1.034 48 V CA -1.067 61.065 62.300 -0.280 0.000 0.863 48 V CB 1.630 33.039 31.823 -0.689 0.000 0.999 48 V HN 0.888 nan 8.190 nan 0.000 0.423 49 A N 4.593 127.617 122.820 0.341 0.000 2.309 49 A HA 0.670 4.995 4.320 0.008 0.000 0.290 49 A C -1.142 176.617 177.584 0.291 0.000 1.206 49 A CA -0.109 52.202 52.037 0.456 0.000 0.850 49 A CB 0.024 19.172 19.000 0.247 0.000 1.118 49 A HN 0.822 nan 8.150 nan 0.000 0.523 50 Y N 3.075 123.530 120.300 0.259 0.000 2.376 50 Y HA 0.433 4.987 4.550 0.008 0.000 0.326 50 Y C -0.576 175.469 175.900 0.241 0.000 0.970 50 Y CA -0.768 57.435 58.100 0.171 0.000 1.248 50 Y CB 1.631 40.152 38.460 0.102 0.000 1.117 50 Y HN 0.393 nan 8.280 nan 0.000 0.476 51 V N 5.698 125.743 119.914 0.218 0.000 2.339 51 V HA 0.128 4.253 4.120 0.008 0.000 0.261 51 V C -0.370 175.871 176.094 0.245 0.000 1.058 51 V CA -0.347 62.080 62.300 0.212 0.000 0.897 51 V CB 0.653 32.474 31.823 -0.004 0.000 1.052 51 V HN 0.617 nan 8.190 nan 0.000 0.480 52 D N 3.594 124.206 120.400 0.354 0.000 2.485 52 D HA 0.261 4.906 4.640 0.008 0.000 0.229 52 D C 1.145 177.574 176.300 0.215 0.000 1.101 52 D CA -0.170 54.040 54.000 0.350 0.000 0.906 52 D CB 1.360 42.385 40.800 0.374 0.000 1.019 52 D HN 0.503 nan 8.370 nan 0.000 0.516 53 T N 1.519 116.179 114.554 0.176 0.000 3.054 53 T HA -0.035 4.320 4.350 0.008 0.000 0.259 53 T C 1.337 176.118 174.700 0.136 0.000 1.092 53 T CA 0.217 62.395 62.100 0.130 0.000 1.121 53 T CB 0.372 69.313 68.868 0.121 0.000 0.912 53 T HN 0.377 nan 8.240 nan 0.000 0.489 54 E N 0.919 121.223 120.200 0.173 0.000 2.474 54 E HA 0.166 4.521 4.350 0.008 0.000 0.195 54 E C 1.184 177.888 176.600 0.173 0.000 1.039 54 E CA 0.068 56.577 56.400 0.183 0.000 0.881 54 E CB -0.126 29.707 29.700 0.223 0.000 0.970 54 E HN 0.514 nan 8.360 nan 0.000 0.486 55 G N 0.856 109.757 108.800 0.170 0.000 2.249 55 G HA2 -0.290 3.675 3.960 0.008 0.000 0.273 55 G HA3 -0.290 3.675 3.960 0.008 0.000 0.273 55 G C 0.725 175.719 174.900 0.156 0.000 1.036 55 G CA 0.326 45.512 45.100 0.144 0.000 0.824 55 G HN 0.443 nan 8.290 nan 0.000 0.504 56 G N -0.807 108.126 108.800 0.222 0.000 2.880 56 G HA2 0.356 4.321 3.960 0.008 0.000 0.209 56 G HA3 0.356 4.321 3.960 0.008 0.000 0.209 56 G C 0.460 175.458 174.900 0.163 0.000 1.157 56 G CA 0.190 45.419 45.100 0.214 0.000 0.779 56 G HN 0.683 nan 8.290 nan 0.000 0.539 57 F N 2.015 121.959 119.950 -0.010 0.000 2.410 57 F HA 0.603 5.135 4.527 0.009 0.000 0.348 57 F C 0.063 175.760 175.800 -0.172 0.000 1.106 57 F CA -0.956 56.916 58.000 -0.213 0.000 1.163 57 F CB 1.677 40.379 39.000 -0.496 0.000 1.129 57 F HN -0.090 nan 8.300 nan 0.000 0.516 58 S N 7.804 122.891 115.700 -1.021 0.000 2.707 58 S HA 0.425 4.900 4.470 0.008 0.000 0.312 58 S C -1.991 172.063 174.600 -0.910 0.000 1.116 58 S CA -1.547 56.246 58.200 -0.678 0.000 1.078 58 S CB 1.449 64.427 63.200 -0.369 0.000 0.997 58 S HN 0.486 nan 8.310 nan 0.000 0.477 59 P HA -0.087 nan 4.420 nan 0.000 0.215 59 P C 0.913 178.054 177.300 -0.265 0.000 1.157 59 P CA 1.168 64.088 63.100 -0.300 0.000 0.868 59 P CB 0.220 31.890 31.700 -0.051 0.000 0.788 60 E N -0.994 119.082 120.200 -0.208 0.000 2.077 60 E HA -0.210 4.145 4.350 0.008 0.000 0.193 60 E C 2.159 178.655 176.600 -0.173 0.000 0.989 60 E CA 1.079 57.389 56.400 -0.152 0.000 0.800 60 E CB -0.463 29.169 29.700 -0.113 0.000 0.746 60 E HN -0.027 nan 8.360 nan 0.000 0.452 61 R N 0.520 120.880 120.500 -0.234 0.000 2.081 61 R HA -0.089 4.256 4.340 0.008 0.000 0.235 61 R C 2.077 178.238 176.300 -0.231 0.000 1.131 61 R CA 0.993 56.964 56.100 -0.214 0.000 0.960 61 R CB -0.702 29.454 30.300 -0.240 0.000 0.856 61 R HN 0.260 nan 8.270 nan 0.000 0.436 62 L N -0.303 120.709 121.223 -0.352 0.000 2.056 62 L HA -0.069 4.276 4.340 0.008 0.000 0.207 62 L C 1.972 178.740 176.870 -0.169 0.000 1.078 62 L CA 1.408 56.060 54.840 -0.313 0.000 0.749 62 L CB -0.370 41.385 42.059 -0.506 0.000 0.901 62 L HN 0.049 nan 8.230 nan 0.000 0.433 63 V N -0.266 119.557 119.914 -0.151 0.000 2.287 63 V HA -0.365 3.760 4.120 0.008 0.000 0.248 63 V C 2.556 178.612 176.094 -0.064 0.000 1.053 63 V CA 2.175 64.424 62.300 -0.084 0.000 1.027 63 V CB -0.735 31.042 31.823 -0.075 0.000 0.646 63 V HN 0.658 nan 8.190 nan 0.000 0.447 64 Q N -0.557 119.197 119.800 -0.076 0.000 2.030 64 Q HA -0.259 4.086 4.340 0.008 0.000 0.204 64 Q C 2.282 178.259 176.000 -0.040 0.000 0.986 64 Q CA 2.345 58.117 55.803 -0.053 0.000 0.843 64 Q CB -0.182 28.521 28.738 -0.058 0.000 0.904 64 Q HN 0.596 nan 8.270 nan 0.000 0.420 65 M N -0.111 119.459 119.600 -0.050 0.000 2.108 65 M HA -0.206 4.279 4.480 0.008 0.000 0.261 65 M C 2.337 178.633 176.300 -0.008 0.000 1.066 65 M CA 1.621 56.906 55.300 -0.026 0.000 1.107 65 M CB -0.377 32.204 32.600 -0.032 0.000 1.356 65 M HN 0.369 nan 8.290 nan 0.000 0.406 66 A N 0.298 123.109 122.820 -0.014 0.000 1.858 66 A HA -0.193 4.132 4.320 0.008 0.000 0.216 66 A C 1.949 179.536 177.584 0.005 0.000 1.190 66 A CA 1.904 53.945 52.037 0.007 0.000 0.617 66 A CB -0.758 18.246 19.000 0.008 0.000 0.827 66 A HN 0.524 nan 8.150 nan 0.000 0.443 67 E N -0.740 119.457 120.200 -0.005 0.000 2.038 67 E HA -0.141 4.214 4.350 0.008 0.000 0.195 67 E C 1.941 178.541 176.600 0.000 0.000 1.000 67 E CA 1.714 58.112 56.400 -0.004 0.000 0.803 67 E CB -0.401 29.293 29.700 -0.010 0.000 0.750 67 E HN 0.604 nan 8.360 nan 0.000 0.448 68 T N 0.827 115.381 114.554 -0.001 0.000 3.052 68 T HA -0.110 4.245 4.350 0.008 0.000 0.270 68 T C 1.197 175.902 174.700 0.009 0.000 1.147 68 T CA 0.926 63.028 62.100 0.003 0.000 1.089 68 T CB -0.139 68.730 68.868 0.002 0.000 0.875 68 T HN 0.101 nan 8.240 nan 0.000 0.541 69 R N 0.150 120.657 120.500 0.012 0.000 2.577 69 R HA 0.382 4.727 4.340 0.008 0.000 0.344 69 R C 1.229 177.539 176.300 0.016 0.000 1.037 69 R CA -0.058 56.052 56.100 0.017 0.000 1.102 69 R CB 0.575 30.889 30.300 0.024 0.000 1.313 69 R HN 0.247 nan 8.270 nan 0.000 0.561 70 G N 1.584 110.391 108.800 0.012 0.000 2.356 70 G HA2 -0.268 3.697 3.960 0.008 0.000 0.296 70 G HA3 -0.268 3.697 3.960 0.008 0.000 0.296 70 G C 0.403 175.311 174.900 0.013 0.000 1.022 70 G CA 0.159 45.266 45.100 0.011 0.000 0.961 70 G HN 0.378 nan 8.290 nan 0.000 0.510 71 L N -0.540 120.693 121.223 0.016 0.000 2.640 71 L HA 0.216 4.561 4.340 0.008 0.000 0.230 71 L C 1.141 178.022 176.870 0.019 0.000 1.123 71 L CA 0.210 55.062 54.840 0.020 0.000 0.900 71 L CB 0.035 42.112 42.059 0.030 0.000 1.146 71 L HN 0.533 nan 8.230 nan 0.000 0.484 72 N N 0.659 119.367 118.700 0.013 0.000 2.411 72 N HA -0.112 4.633 4.740 0.008 0.000 0.286 72 N C -1.793 173.726 175.510 0.016 0.000 1.382 72 N CA 0.244 53.300 53.050 0.011 0.000 0.630 72 N CB 0.069 38.563 38.487 0.012 0.000 0.904 72 N HN 0.037 nan 8.380 nan 0.000 0.516 73 P HA -0.124 nan 4.420 nan 0.000 0.220 73 P C 0.866 178.173 177.300 0.013 0.000 1.148 73 P CA 1.036 64.140 63.100 0.006 0.000 0.803 73 P CB 0.381 32.075 31.700 -0.009 0.000 0.782 74 E N 0.751 120.958 120.200 0.011 0.000 2.046 74 E HA -0.130 4.225 4.350 0.008 0.000 0.190 74 E C 2.050 178.664 176.600 0.023 0.000 0.982 74 E CA 1.039 57.447 56.400 0.013 0.000 0.800 74 E CB -0.300 29.403 29.700 0.005 0.000 0.756 74 E HN 0.502 nan 8.360 nan 0.000 0.449 75 E N 1.161 121.375 120.200 0.023 0.000 2.072 75 E HA -0.106 4.249 4.350 0.008 0.000 0.191 75 E C 2.131 178.763 176.600 0.053 0.000 0.985 75 E CA 0.869 57.283 56.400 0.025 0.000 0.801 75 E CB -0.128 29.582 29.700 0.016 0.000 0.750 75 E HN 0.156 nan 8.360 nan 0.000 0.452 76 A N 1.728 124.591 122.820 0.072 0.000 1.865 76 A HA -0.204 4.121 4.320 0.008 0.000 0.217 76 A C 2.219 179.934 177.584 0.218 0.000 1.191 76 A CA 1.338 53.457 52.037 0.136 0.000 0.623 76 A CB -0.721 18.344 19.000 0.107 0.000 0.826 76 A HN 0.230 nan 8.150 nan 0.000 0.444 77 L N 0.169 121.470 121.223 0.131 0.000 2.131 77 L HA -0.094 4.251 4.340 0.008 0.000 0.210 77 L C 2.422 179.390 176.870 0.164 0.000 1.092 77 L CA 2.470 57.392 54.840 0.136 0.000 0.759 77 L CB -0.731 41.359 42.059 0.052 0.000 0.903 77 L HN 0.306 nan 8.230 nan 0.000 0.435 78 S N -0.706 115.053 115.700 0.097 0.000 2.423 78 S HA -0.093 4.382 4.470 0.008 0.000 0.231 78 S C 1.900 176.519 174.600 0.032 0.000 1.014 78 S CA 0.777 59.005 58.200 0.047 0.000 0.965 78 S CB -0.282 62.925 63.200 0.012 0.000 0.785 78 S HN 0.469 nan 8.310 nan 0.000 0.495 79 R N -0.166 120.372 120.500 0.064 0.000 2.280 79 R HA 0.083 4.428 4.340 0.008 0.000 0.207 79 R C -0.552 175.659 176.300 -0.148 0.000 1.043 79 R CA 0.409 56.467 56.100 -0.070 0.000 1.006 79 R CB -0.084 30.160 30.300 -0.093 0.000 0.885 79 R HN 0.274 nan 8.270 nan 0.000 0.467 80 F N 1.463 121.363 119.950 -0.083 0.000 2.368 80 F HA 0.180 4.712 4.527 0.008 0.000 0.362 80 F C 0.287 175.986 175.800 -0.169 0.000 1.137 80 F CA -0.669 57.264 58.000 -0.111 0.000 1.161 80 F CB 0.669 39.580 39.000 -0.149 0.000 1.265 80 F HN -0.191 nan 8.300 nan 0.000 0.530 81 I N 6.098 126.645 120.570 -0.037 0.000 2.294 81 I HA 0.142 4.317 4.170 0.008 0.000 0.295 81 I C 0.074 176.121 176.117 -0.117 0.000 1.098 81 I CA -0.394 60.867 61.300 -0.065 0.000 1.277 81 I CB -0.332 37.735 38.000 0.111 0.000 1.434 81 I HN 0.382 nan 8.210 nan 0.000 0.498 82 L N 6.537 127.575 121.223 -0.308 0.000 2.379 82 L HA 0.510 4.855 4.340 0.008 0.000 0.269 82 L C -0.691 175.858 176.870 -0.536 0.000 1.084 82 L CA -0.420 54.249 54.840 -0.285 0.000 0.802 82 L CB 0.780 42.653 42.059 -0.310 0.000 1.175 82 L HN 0.254 nan 8.230 nan 0.000 0.448 83 F N -0.721 119.241 119.950 0.020 0.000 2.557 83 F HA 0.323 4.854 4.527 0.008 0.000 0.316 83 F C 0.126 175.946 175.800 0.034 0.000 1.141 83 F CA -0.770 57.244 58.000 0.024 0.000 0.922 83 F CB 2.129 41.146 39.000 0.028 0.000 1.194 83 F HN 0.318 nan 8.300 nan 0.000 0.443 84 T N -0.245 114.401 114.554 0.154 0.000 3.377 84 T HA 0.217 4.572 4.350 0.008 0.000 0.270 84 T C -1.879 172.865 174.700 0.074 0.000 1.586 84 T CA -1.536 60.626 62.100 0.102 0.000 1.487 84 T CB 0.395 69.292 68.868 0.048 0.000 0.994 84 T HN 0.331 nan 8.240 nan 0.000 0.689 85 P HA -0.142 nan 4.420 nan 0.000 0.221 85 P C 1.340 178.620 177.300 -0.033 0.000 1.145 85 P CA 0.754 63.873 63.100 0.033 0.000 0.795 85 P CB 0.025 31.753 31.700 0.046 0.000 0.775 86 S N 0.103 115.798 115.700 -0.009 0.000 2.951 86 S HA -0.287 4.188 4.470 0.008 0.000 0.410 86 S C 1.176 175.646 174.600 -0.216 0.000 1.454 86 S CA 2.250 60.420 58.200 -0.051 0.000 1.613 86 S CB -2.245 60.937 63.200 -0.031 0.000 1.466 86 S HN 0.399 nan 8.310 nan 0.000 0.480 87 D N 1.571 121.748 120.400 -0.370 0.000 2.652 87 D HA 0.156 4.801 4.640 0.008 0.000 0.247 87 D C 0.543 176.062 176.300 -1.303 0.000 1.232 87 D CA 0.362 53.830 54.000 -0.886 0.000 0.863 87 D CB -0.696 39.742 40.800 -0.603 0.000 1.023 87 D HN 0.573 nan 8.370 nan 0.000 0.474 88 F N -0.861 118.935 119.950 -0.255 0.000 3.100 88 F HA -0.386 4.145 4.527 0.006 0.000 0.274 88 F C 1.062 176.747 175.800 -0.192 0.000 0.910 88 F CA 0.768 58.586 58.000 -0.304 0.000 0.932 88 F CB -2.168 36.349 39.000 -0.806 0.000 1.007 88 F HN 0.194 nan 8.300 nan 0.000 0.609 89 K N 1.591 121.947 120.400 -0.074 0.000 2.266 89 K HA 0.053 4.378 4.320 0.008 0.000 0.209 89 K C 1.511 178.124 176.600 0.021 0.000 1.065 89 K CA 0.664 56.957 56.287 0.011 0.000 0.946 89 K CB -0.413 32.067 32.500 -0.034 0.000 1.069 89 K HN 0.574 nan 8.250 nan 0.000 0.472 90 E N 1.863 122.059 120.200 -0.007 0.000 2.512 90 E HA -0.077 4.278 4.350 0.008 0.000 0.195 90 E C 1.859 178.471 176.600 0.019 0.000 1.083 90 E CA 0.095 56.502 56.400 0.011 0.000 0.873 90 E CB 0.150 29.856 29.700 0.011 0.000 0.897 90 E HN 0.160 nan 8.360 nan 0.000 0.514 91 Q N 1.760 121.578 119.800 0.030 0.000 1.985 91 Q HA -0.246 4.098 4.340 0.008 0.000 0.207 91 Q C 2.233 178.244 176.000 0.017 0.000 0.996 91 Q CA 2.320 58.146 55.803 0.037 0.000 0.851 91 Q CB -0.222 28.566 28.738 0.082 0.000 0.921 91 Q HN 0.373 nan 8.270 nan 0.000 0.418 92 R N 0.363 120.884 120.500 0.034 0.000 2.127 92 R HA -0.120 4.225 4.340 0.008 0.000 0.238 92 R C 2.220 178.521 176.300 0.002 0.000 1.134 92 R CA 1.662 57.775 56.100 0.021 0.000 0.975 92 R CB -0.102 30.222 30.300 0.039 0.000 0.865 92 R HN 0.206 nan 8.270 nan 0.000 0.447 93 R N -0.502 120.002 120.500 0.006 0.000 2.092 93 R HA -0.023 4.322 4.340 0.008 0.000 0.231 93 R C 2.251 178.533 176.300 -0.030 0.000 1.119 93 R CA 1.388 57.487 56.100 -0.002 0.000 0.970 93 R CB -0.386 29.921 30.300 0.011 0.000 0.864 93 R HN 0.068 nan 8.270 nan 0.000 0.440 94 V N 1.584 121.472 119.914 -0.043 0.000 2.307 94 V HA -0.197 3.928 4.120 0.008 0.000 0.245 94 V C 2.270 178.230 176.094 -0.224 0.000 1.045 94 V CA 1.623 63.853 62.300 -0.116 0.000 1.024 94 V CB -0.323 31.448 31.823 -0.086 0.000 0.651 94 V HN 0.256 nan 8.190 nan 0.000 0.449 95 I N 0.552 121.029 120.570 -0.154 0.000 2.286 95 I HA -0.157 4.018 4.170 0.008 0.000 0.248 95 I C 2.554 178.594 176.117 -0.128 0.000 1.115 95 I CA 1.612 62.819 61.300 -0.154 0.000 1.392 95 I CB -0.880 37.071 38.000 -0.081 0.000 1.065 95 I HN 0.417 nan 8.210 nan 0.000 0.418 96 G N 0.668 109.421 108.800 -0.079 0.000 2.421 96 G HA2 -0.297 3.667 3.960 0.008 0.000 0.216 96 G HA3 -0.297 3.667 3.960 0.008 0.000 0.216 96 G C 1.818 176.659 174.900 -0.098 0.000 1.171 96 G CA 1.094 46.160 45.100 -0.056 0.000 0.775 96 G HN 0.502 nan 8.290 nan 0.000 0.543 97 S N 0.802 116.437 115.700 -0.109 0.000 2.383 97 S HA -0.047 4.428 4.470 0.008 0.000 0.229 97 S C 2.351 176.847 174.600 -0.173 0.000 1.030 97 S CA 1.157 59.293 58.200 -0.108 0.000 1.002 97 S CB -0.515 62.647 63.200 -0.063 0.000 0.829 97 S HN 0.277 nan 8.310 nan 0.000 0.467 98 L N 1.040 122.101 121.223 -0.270 0.000 2.189 98 L HA -0.160 4.184 4.340 0.008 0.000 0.214 98 L C 2.871 179.575 176.870 -0.277 0.000 1.097 98 L CA 1.629 56.266 54.840 -0.338 0.000 0.764 98 L CB -0.573 41.255 42.059 -0.384 0.000 0.900 98 L HN 0.433 nan 8.230 nan 0.000 0.436 99 K N 0.338 120.601 120.400 -0.227 0.000 2.063 99 K HA -0.255 4.070 4.320 0.008 0.000 0.208 99 K C 2.106 178.577 176.600 -0.214 0.000 1.048 99 K CA 1.676 57.812 56.287 -0.251 0.000 0.928 99 K CB 0.090 32.414 32.500 -0.294 0.000 0.713 99 K HN -0.040 nan 8.250 nan 0.000 0.442 100 K N -0.730 119.563 120.400 -0.177 0.000 2.352 100 K HA 0.076 4.401 4.320 0.008 0.000 0.194 100 K C 1.504 178.020 176.600 -0.140 0.000 1.038 100 K CA 0.819 57.025 56.287 -0.136 0.000 1.023 100 K CB 0.367 32.810 32.500 -0.095 0.000 0.840 100 K HN 0.036 nan 8.250 nan 0.000 0.519 101 T N -0.046 114.405 114.554 -0.172 0.000 2.812 101 T HA 0.014 4.369 4.350 0.008 0.000 0.264 101 T C 0.367 174.808 174.700 -0.431 0.000 1.042 101 T CA 0.654 62.656 62.100 -0.164 0.000 1.140 101 T CB 0.014 68.843 68.868 -0.064 0.000 0.870 101 T HN -0.149 nan 8.240 nan 0.000 0.445 102 V N 4.236 123.753 119.914 -0.663 0.000 2.479 102 V HA 0.248 4.373 4.120 0.008 0.000 0.281 102 V C -0.020 175.586 176.094 -0.813 0.000 1.031 102 V CA -0.397 61.219 62.300 -1.141 0.000 1.038 102 V CB 0.187 31.442 31.823 -0.947 0.000 0.981 102 V HN 0.584 nan 8.190 nan 0.000 0.478 103 D N 2.595 122.647 120.400 -0.579 0.000 2.727 103 D HA 0.339 4.983 4.640 0.008 0.000 0.264 103 D C 0.993 177.254 176.300 -0.064 0.000 1.101 103 D CA -0.075 53.803 54.000 -0.202 0.000 1.122 103 D CB 0.704 41.513 40.800 0.014 0.000 1.390 103 D HN 0.329 nan 8.370 nan 0.000 0.606 104 S N -1.366 114.382 115.700 0.080 0.000 2.584 104 S HA -0.129 4.346 4.470 0.008 0.000 0.240 104 S C 0.871 175.531 174.600 0.101 0.000 0.975 104 S CA 0.608 58.872 58.200 0.107 0.000 0.949 104 S CB -0.996 62.262 63.200 0.096 0.000 0.761 104 S HN 0.479 nan 8.310 nan 0.000 0.536 105 N N -0.210 118.577 118.700 0.146 0.000 2.424 105 N HA 0.227 4.972 4.740 0.008 0.000 0.178 105 N C -0.677 174.817 175.510 -0.027 0.000 1.060 105 N CA 0.072 53.156 53.050 0.055 0.000 0.901 105 N CB 0.085 38.580 38.487 0.014 0.000 0.979 105 N HN 0.290 nan 8.380 nan 0.000 0.451 106 F N -0.088 119.799 119.950 -0.105 0.000 2.384 106 F HA 0.349 4.881 4.527 0.009 0.000 0.338 106 F C 1.033 176.777 175.800 -0.092 0.000 1.103 106 F CA -0.714 57.215 58.000 -0.119 0.000 1.157 106 F CB 1.187 40.087 39.000 -0.167 0.000 1.167 106 F HN -0.091 nan 8.300 nan 0.000 0.529 107 A N 2.475 125.313 122.820 0.031 0.000 2.229 107 A HA 0.508 4.832 4.320 0.008 0.000 0.211 107 A C -0.420 177.175 177.584 0.018 0.000 1.193 107 A CA 0.265 52.311 52.037 0.015 0.000 0.879 107 A CB 0.234 19.217 19.000 -0.028 0.000 0.911 107 A HN 0.594 nan 8.150 nan 0.000 0.492 108 L N -1.482 119.753 121.223 0.020 0.000 2.653 108 L HA 0.601 4.946 4.340 0.008 0.000 0.257 108 L C -1.851 175.023 176.870 0.007 0.000 0.969 108 L CA -0.467 54.362 54.840 -0.018 0.000 0.869 108 L CB 2.154 44.163 42.059 -0.083 0.000 1.439 108 L HN -0.092 nan 8.230 nan 0.000 0.414 109 V N 3.157 123.042 119.914 -0.048 0.000 2.735 109 V HA 0.808 4.933 4.120 0.008 0.000 0.310 109 V C -0.996 175.008 176.094 -0.149 0.000 1.061 109 V CA -0.679 61.580 62.300 -0.068 0.000 0.913 109 V CB 2.079 33.848 31.823 -0.090 0.000 1.005 109 V HN 0.520 nan 8.190 nan 0.000 0.428 110 V N 4.447 124.230 119.914 -0.218 0.000 2.623 110 V HA 0.563 4.687 4.120 0.008 0.000 0.304 110 V C -0.616 175.239 176.094 -0.398 0.000 1.054 110 V CA -0.582 61.486 62.300 -0.387 0.000 0.882 110 V CB 2.142 33.534 31.823 -0.718 0.000 1.002 110 V HN 0.602 nan 8.190 nan 0.000 0.424 111 V N 3.058 122.810 119.914 -0.270 0.000 2.555 111 V HA 0.650 4.775 4.120 0.008 0.000 0.302 111 V C -0.868 175.149 176.094 -0.128 0.000 1.038 111 V CA -0.368 61.832 62.300 -0.167 0.000 0.887 111 V CB 2.036 33.803 31.823 -0.094 0.000 0.991 111 V HN 0.936 nan 8.190 nan 0.000 0.434 112 D N 2.142 122.518 120.400 -0.040 0.000 2.323 112 D HA 0.449 5.094 4.640 0.008 0.000 0.242 112 D C 0.269 176.635 176.300 0.110 0.000 1.347 112 D CA 0.357 54.388 54.000 0.051 0.000 0.988 112 D CB 1.732 42.614 40.800 0.137 0.000 1.314 112 D HN 0.567 nan 8.370 nan 0.000 0.564 113 S N 2.873 118.626 115.700 0.090 0.000 3.952 113 S HA 0.358 4.833 4.470 0.008 0.000 0.211 113 S C 0.599 175.225 174.600 0.043 0.000 1.098 113 S CA -0.224 58.005 58.200 0.049 0.000 0.954 113 S CB 0.603 63.831 63.200 0.046 0.000 1.222 113 S HN 0.611 nan 8.310 nan 0.000 0.585 114 I N 1.869 122.478 120.570 0.064 0.000 5.671 114 I HA -0.106 4.069 4.170 0.008 0.000 0.226 114 I C -1.218 174.898 176.117 -0.000 0.000 1.815 114 I CA 0.727 62.071 61.300 0.074 0.000 2.037 114 I CB -0.835 37.209 38.000 0.074 0.000 3.375 114 I HN 0.697 nan 8.210 nan 0.000 0.169 115 T N 1.934 116.476 114.554 -0.020 0.000 4.553 115 T HA 0.586 4.941 4.350 0.008 0.000 0.321 115 T C -0.333 174.253 174.700 -0.190 0.000 0.893 115 T CA 0.300 62.310 62.100 -0.151 0.000 0.879 115 T CB 0.513 69.280 68.868 -0.168 0.000 1.001 115 T HN 1.302 nan 8.240 nan 0.000 0.439 116 A N 1.205 123.979 122.820 -0.076 0.000 2.509 116 A HA 0.707 5.032 4.320 0.008 0.000 0.282 116 A C -1.021 176.512 177.584 -0.085 0.000 1.054 116 A CA -0.616 51.372 52.037 -0.082 0.000 0.820 116 A CB 0.890 19.883 19.000 -0.012 0.000 1.333 116 A HN 0.528 nan 8.150 nan 0.000 0.409 117 H N 0.605 119.335 119.070 -0.566 0.000 2.855 117 H HA 0.394 4.954 4.556 0.007 0.000 0.363 117 H C 0.142 175.251 175.328 -0.365 0.000 1.185 117 H CA -0.889 54.526 56.048 -1.054 0.000 1.174 117 H CB 1.244 30.265 29.762 -1.234 0.000 1.857 117 H HN 0.592 nan 8.280 nan 0.000 0.565 118 Y N 0.831 121.131 120.300 -0.001 0.000 2.081 118 Y HA -0.173 4.381 4.550 0.007 0.000 0.280 118 Y C 2.162 178.096 175.900 0.057 0.000 1.163 118 Y CA 1.184 59.355 58.100 0.118 0.000 1.135 118 Y CB -0.429 38.161 38.460 0.218 0.000 0.970 118 Y HN 0.378 nan 8.280 nan 0.000 0.498 119 R N 0.900 121.528 120.500 0.213 0.000 2.845 119 R HA 0.164 4.509 4.340 0.008 0.000 0.220 119 R C 1.644 177.980 176.300 0.059 0.000 1.528 119 R CA 0.538 56.709 56.100 0.119 0.000 1.374 119 R CB -1.040 29.323 30.300 0.104 0.000 1.104 119 R HN 0.393 nan 8.270 nan 0.000 0.510 120 A N 0.953 123.804 122.820 0.052 0.000 1.317 120 A HA -0.504 3.821 4.320 0.008 0.000 0.377 120 A C 1.885 179.479 177.584 0.017 0.000 4.993 120 A CA 2.593 54.646 52.037 0.026 0.000 1.006 120 A CB -1.368 17.661 19.000 0.048 0.000 0.619 120 A HN 0.778 nan 8.150 nan 0.000 0.524 121 E N 0.163 120.382 120.200 0.031 0.000 2.273 121 E HA -0.230 4.125 4.350 0.008 0.000 0.198 121 E C 1.418 178.030 176.600 0.020 0.000 1.002 121 E CA 1.430 57.850 56.400 0.033 0.000 0.828 121 E CB -0.587 29.131 29.700 0.031 0.000 0.747 121 E HN 0.819 nan 8.360 nan 0.000 0.491 122 E N 1.668 121.864 120.200 -0.006 0.000 2.170 122 E HA -0.416 3.939 4.350 0.008 0.000 0.229 122 E C 1.730 178.312 176.600 -0.030 0.000 1.074 122 E CA 2.318 58.697 56.400 -0.035 0.000 0.930 122 E CB -0.914 28.726 29.700 -0.101 0.000 0.806 122 E HN 0.690 nan 8.360 nan 0.000 0.478 123 N N 0.771 119.452 118.700 -0.030 0.000 2.268 123 N HA -0.340 4.405 4.740 0.008 0.000 0.180 123 N C 0.979 176.517 175.510 0.047 0.000 0.826 123 N CA 1.999 55.072 53.050 0.038 0.000 0.913 123 N CB -0.366 38.255 38.487 0.222 0.000 1.033 123 N HN -0.003 nan 8.380 nan 0.000 0.919 124 R N 1.052 121.574 120.500 0.037 0.000 2.349 124 R HA 0.441 4.786 4.340 0.008 0.000 0.299 124 R C -0.615 175.686 176.300 0.002 0.000 1.027 124 R CA 0.058 56.167 56.100 0.014 0.000 0.958 124 R CB 0.609 30.912 30.300 0.006 0.000 1.047 124 R HN 0.427 nan 8.270 nan 0.000 0.468 125 S N 1.542 117.241 115.700 -0.003 0.000 3.859 125 S HA -0.041 4.434 4.470 0.008 0.000 0.678 125 S C 0.878 175.474 174.600 -0.007 0.000 1.658 125 S CA 0.505 58.703 58.200 -0.004 0.000 1.761 125 S CB -1.427 61.772 63.200 -0.002 0.000 0.350 125 S HN 1.410 nan 8.310 nan 0.000 1.312 126 G N 0.989 109.786 108.800 -0.005 0.000 2.774 126 G HA2 -0.395 3.569 3.960 0.008 0.000 0.342 126 G HA3 -0.395 3.569 3.960 0.008 0.000 0.342 126 G C 1.009 175.904 174.900 -0.008 0.000 1.185 126 G CA 1.795 46.893 45.100 -0.004 0.000 0.956 126 G HN 2.052 nan 8.290 nan 0.000 0.561 127 L N -0.489 120.724 121.223 -0.016 0.000 2.198 127 L HA -0.188 4.156 4.340 0.008 0.000 0.218 127 L C 2.817 179.670 176.870 -0.028 0.000 1.084 127 L CA 2.512 57.336 54.840 -0.027 0.000 0.779 127 L CB -0.873 41.147 42.059 -0.065 0.000 0.890 127 L HN 0.546 nan 8.230 nan 0.000 0.439 128 I N 0.559 121.114 120.570 -0.025 0.000 2.300 128 I HA -0.367 3.808 4.170 0.008 0.000 0.252 128 I C 2.633 178.742 176.117 -0.013 0.000 1.119 128 I CA 1.486 62.775 61.300 -0.019 0.000 1.384 128 I CB -0.075 37.918 38.000 -0.012 0.000 1.062 128 I HN 0.478 nan 8.210 nan 0.000 0.426 129 A N -0.509 122.305 122.820 -0.009 0.000 2.016 129 A HA -0.139 4.185 4.320 0.008 0.000 0.217 129 A C 2.209 179.792 177.584 -0.002 0.000 1.162 129 A CA 0.993 53.027 52.037 -0.006 0.000 0.662 129 A CB -0.406 18.591 19.000 -0.005 0.000 0.812 129 A HN 0.407 nan 8.150 nan 0.000 0.450 130 E N -0.345 119.855 120.200 -0.000 0.000 2.150 130 E HA -0.144 4.211 4.350 0.008 0.000 0.193 130 E C 1.915 178.520 176.600 0.007 0.000 0.985 130 E CA 0.971 57.377 56.400 0.009 0.000 0.814 130 E CB -0.232 29.478 29.700 0.017 0.000 0.752 130 E HN 0.518 nan 8.360 nan 0.000 0.466 131 L N 0.843 122.063 121.223 -0.005 0.000 2.027 131 L HA -0.100 4.245 4.340 0.008 0.000 0.206 131 L C 2.155 179.024 176.870 -0.002 0.000 1.074 131 L CA 1.746 56.581 54.840 -0.007 0.000 0.745 131 L CB -0.714 41.332 42.059 -0.022 0.000 0.898 131 L HN -0.094 nan 8.230 nan 0.000 0.433 132 S N -0.586 115.111 115.700 -0.004 0.000 2.399 132 S HA -0.197 4.278 4.470 0.008 0.000 0.231 132 S C 2.034 176.633 174.600 -0.001 0.000 1.022 132 S CA 1.217 59.415 58.200 -0.003 0.000 0.983 132 S CB -0.353 62.842 63.200 -0.007 0.000 0.803 132 S HN 0.360 nan 8.310 nan 0.000 0.480 133 R N 1.504 122.006 120.500 0.004 0.000 2.070 133 R HA -0.056 4.289 4.340 0.008 0.000 0.233 133 R C 2.506 178.823 176.300 0.027 0.000 1.137 133 R CA 1.689 57.797 56.100 0.013 0.000 0.945 133 R CB -0.519 29.793 30.300 0.020 0.000 0.845 133 R HN 0.478 nan 8.270 nan 0.000 0.430 134 Q N -0.259 119.554 119.800 0.023 0.000 2.030 134 Q HA -0.161 4.184 4.340 0.008 0.000 0.204 134 Q C 2.218 178.232 176.000 0.023 0.000 0.986 134 Q CA 1.772 57.588 55.803 0.022 0.000 0.843 134 Q CB -0.248 28.498 28.738 0.013 0.000 0.904 134 Q HN 0.321 nan 8.270 nan 0.000 0.420 135 L N 0.490 121.722 121.223 0.015 0.000 2.042 135 L HA -0.251 4.094 4.340 0.008 0.000 0.210 135 L C 2.628 179.515 176.870 0.029 0.000 1.076 135 L CA 0.948 55.797 54.840 0.015 0.000 0.749 135 L CB -0.453 41.610 42.059 0.007 0.000 0.893 135 L HN 0.296 nan 8.230 nan 0.000 0.432 136 Q N -0.351 119.463 119.800 0.024 0.000 2.084 136 Q HA -0.140 4.205 4.340 0.008 0.000 0.202 136 Q C 2.398 178.459 176.000 0.102 0.000 0.978 136 Q CA 1.331 57.147 55.803 0.020 0.000 0.844 136 Q CB -0.498 28.220 28.738 -0.034 0.000 0.898 136 Q HN 0.379 nan 8.270 nan 0.000 0.426 137 V N 1.071 121.069 119.914 0.141 0.000 2.343 137 V HA -0.244 3.881 4.120 0.008 0.000 0.247 137 V C 2.427 178.629 176.094 0.181 0.000 1.051 137 V CA 1.343 63.796 62.300 0.254 0.000 1.036 137 V CB -0.610 31.312 31.823 0.165 0.000 0.654 137 V HN 0.257 nan 8.190 nan 0.000 0.451 138 L N -0.870 120.405 121.223 0.087 0.000 2.046 138 L HA -0.173 4.172 4.340 0.008 0.000 0.208 138 L C 2.437 179.354 176.870 0.079 0.000 1.077 138 L CA 1.192 56.059 54.840 0.045 0.000 0.747 138 L CB -0.565 41.498 42.059 0.007 0.000 0.896 138 L HN 0.333 nan 8.230 nan 0.000 0.432 139 L N -0.955 120.325 121.223 0.094 0.000 2.083 139 L HA -0.219 4.126 4.340 0.008 0.000 0.209 139 L C 2.211 179.183 176.870 0.169 0.000 1.083 139 L CA 1.657 56.554 54.840 0.095 0.000 0.752 139 L CB -0.712 41.382 42.059 0.059 0.000 0.899 139 L HN 0.303 nan 8.230 nan 0.000 0.433 140 W N 0.515 121.800 121.300 -0.025 0.000 2.333 140 W HA -0.215 4.448 4.660 0.005 0.000 0.316 140 W C 2.489 178.987 176.519 -0.036 0.000 1.215 140 W CA 1.968 59.292 57.345 -0.034 0.000 1.278 140 W CB -0.693 28.745 29.460 -0.036 0.000 1.154 140 W HN 0.186 nan 8.180 nan 0.000 0.486 141 I N 0.562 121.212 120.570 0.134 0.000 2.163 141 I HA -0.339 3.836 4.170 0.008 0.000 0.243 141 I C 2.567 178.748 176.117 0.107 0.000 1.085 141 I CA 1.765 63.090 61.300 0.042 0.000 1.347 141 I CB -1.084 36.913 38.000 -0.004 0.000 1.044 141 I HN -0.045 nan 8.210 nan 0.000 0.408 142 A N 0.713 123.587 122.820 0.089 0.000 1.933 142 A HA -0.182 4.143 4.320 0.008 0.000 0.218 142 A C 2.400 180.028 177.584 0.073 0.000 1.175 142 A CA 1.406 53.491 52.037 0.080 0.000 0.628 142 A CB -0.443 18.595 19.000 0.063 0.000 0.814 142 A HN 0.304 nan 8.150 nan 0.000 0.444 143 R N -0.582 119.963 120.500 0.074 0.000 2.093 143 R HA -0.018 4.326 4.340 0.008 0.000 0.224 143 R C 1.747 178.041 176.300 -0.010 0.000 1.101 143 R CA 1.002 57.134 56.100 0.053 0.000 0.979 143 R CB -0.328 30.025 30.300 0.088 0.000 0.877 143 R HN 0.321 nan 8.270 nan 0.000 0.441 144 K N 0.409 120.754 120.400 -0.091 0.000 2.148 144 K HA -0.103 4.221 4.320 0.008 0.000 0.204 144 K C 1.564 177.900 176.600 -0.440 0.000 1.050 144 K CA 1.510 57.614 56.287 -0.306 0.000 0.942 144 K CB -0.282 31.907 32.500 -0.519 0.000 0.724 144 K HN 0.460 nan 8.250 nan 0.000 0.446 145 H N -0.866 118.189 119.070 -0.024 0.000 2.652 145 H HA 0.149 4.710 4.556 0.008 0.000 0.274 145 H C -0.156 175.176 175.328 0.007 0.000 1.021 145 H CA -0.310 55.728 56.048 -0.016 0.000 1.187 145 H CB 0.221 29.963 29.762 -0.034 0.000 1.505 145 H HN 0.066 nan 8.280 nan 0.000 0.530 146 N N 1.318 120.065 118.700 0.079 0.000 2.688 146 N HA -0.163 4.582 4.740 0.008 0.000 0.258 146 N C -0.924 174.637 175.510 0.086 0.000 1.016 146 N CA 0.882 53.974 53.050 0.069 0.000 0.747 146 N CB -1.206 37.311 38.487 0.051 0.000 0.895 146 N HN 0.677 nan 8.380 nan 0.000 0.543 147 I N -3.668 116.957 120.570 0.092 0.000 3.074 147 I HA 0.790 4.965 4.170 0.008 0.000 0.310 147 I C -2.707 173.448 176.117 0.064 0.000 1.153 147 I CA -2.638 58.709 61.300 0.078 0.000 0.993 147 I CB 2.574 40.620 38.000 0.076 0.000 1.237 147 I HN -0.215 nan 8.210 nan 0.000 0.443 148 P HA 0.329 nan 4.420 nan 0.000 0.277 148 P C -1.056 176.234 177.300 -0.017 0.000 1.240 148 P CA -0.394 62.729 63.100 0.039 0.000 0.798 148 P CB 1.330 33.063 31.700 0.055 0.000 0.979 149 V N 4.442 124.345 119.914 -0.019 0.000 2.376 149 V HA 0.327 4.452 4.120 0.008 0.000 0.287 149 V C 0.124 176.173 176.094 -0.075 0.000 1.015 149 V CA -0.390 61.877 62.300 -0.055 0.000 0.834 149 V CB 0.993 32.800 31.823 -0.027 0.000 1.001 149 V HN 0.425 nan 8.190 nan 0.000 0.428 150 I N 5.052 125.526 120.570 -0.160 0.000 2.342 150 I HA 0.361 4.536 4.170 0.008 0.000 0.291 150 I C -0.306 175.742 176.117 -0.114 0.000 1.010 150 I CA -0.453 60.744 61.300 -0.172 0.000 1.308 150 I CB 1.689 39.478 38.000 -0.352 0.000 1.400 150 I HN 0.263 nan 8.210 nan 0.000 0.488 151 V N 8.128 128.016 119.914 -0.043 0.000 2.334 151 V HA 0.384 4.509 4.120 0.008 0.000 0.281 151 V C 0.161 176.258 176.094 0.005 0.000 1.016 151 V CA -0.415 61.868 62.300 -0.028 0.000 0.832 151 V CB 1.293 33.111 31.823 -0.008 0.000 0.999 151 V HN 0.484 nan 8.190 nan 0.000 0.439 152 I N 6.008 126.573 120.570 -0.009 0.000 2.396 152 I HA 0.471 4.646 4.170 0.008 0.000 0.292 152 I C 0.079 176.215 176.117 0.031 0.000 0.999 152 I CA -0.010 61.306 61.300 0.026 0.000 1.310 152 I CB 0.989 39.002 38.000 0.022 0.000 1.404 152 I HN 0.637 nan 8.210 nan 0.000 0.496 153 N N 4.768 123.500 118.700 0.054 0.000 2.732 153 N HA 0.318 5.063 4.740 0.008 0.000 0.259 153 N C -1.422 174.105 175.510 0.028 0.000 1.402 153 N CA -0.891 52.175 53.050 0.027 0.000 0.829 153 N CB 1.625 40.117 38.487 0.009 0.000 1.495 153 N HN 0.402 nan 8.380 nan 0.000 0.511 154 Q N 0.820 120.603 119.800 -0.029 0.000 2.260 154 Q HA 0.312 4.657 4.340 0.008 0.000 0.242 154 Q C 0.042 176.081 176.000 0.065 0.000 0.932 154 Q CA -0.482 55.289 55.803 -0.054 0.000 0.891 154 Q CB 1.944 30.612 28.738 -0.117 0.000 1.222 154 Q HN 0.413 nan 8.270 nan 0.000 0.453 155 V N 2.594 122.577 119.914 0.116 0.000 3.441 155 V HA 0.020 4.144 4.120 0.008 0.000 0.300 155 V C -0.260 175.900 176.094 0.111 0.000 1.091 155 V CA 0.087 62.486 62.300 0.166 0.000 1.099 155 V CB 0.136 31.954 31.823 -0.008 0.000 1.138 155 V HN 0.860 nan 8.190 nan 0.000 0.471 156 H N 3.787 122.957 119.070 0.166 0.000 2.861 156 H HA -0.178 4.382 4.556 0.008 0.000 0.319 156 H C -0.278 175.176 175.328 0.210 0.000 0.994 156 H CA 1.424 57.554 56.048 0.137 0.000 1.032 156 H CB -1.195 28.641 29.762 0.123 0.000 1.615 156 H HN 0.821 nan 8.280 nan 0.000 0.357 157 F N 0.343 120.325 119.950 0.053 0.000 1.693 157 F HA -0.020 4.512 4.527 0.008 0.000 0.278 157 F C -0.036 175.742 175.800 -0.037 0.000 1.207 157 F CA -0.078 57.927 58.000 0.007 0.000 1.296 157 F CB 0.260 39.255 39.000 -0.008 0.000 1.903 157 F HN 0.164 nan 8.300 nan 0.000 0.221 158 D N 2.234 122.696 120.400 0.103 0.000 2.845 158 D HA 0.310 4.955 4.640 0.008 0.000 0.235 158 D C -0.340 175.901 176.300 -0.098 0.000 1.158 158 D CA 0.521 54.507 54.000 -0.024 0.000 0.990 158 D CB 0.356 41.190 40.800 0.056 0.000 1.094 158 D HN 0.083 nan 8.370 nan 0.000 0.486 159 S N -0.125 115.506 115.700 -0.116 0.000 2.745 159 S HA 0.064 4.539 4.470 0.008 0.000 0.232 159 S C 1.023 175.571 174.600 -0.087 0.000 0.804 159 S CA -0.530 57.617 58.200 -0.088 0.000 1.071 159 S CB 0.400 63.560 63.200 -0.067 0.000 1.480 159 S HN 0.239 nan 8.310 nan 0.000 0.467 160 R N 1.074 121.500 120.500 -0.124 0.000 2.416 160 R HA -0.034 4.311 4.340 0.008 0.000 0.205 160 R C 1.459 177.713 176.300 -0.077 0.000 1.150 160 R CA 0.906 56.930 56.100 -0.126 0.000 1.139 160 R CB -0.886 29.316 30.300 -0.164 0.000 0.861 160 R HN 0.354 nan 8.270 nan 0.000 0.480 161 T N -0.244 114.279 114.554 -0.053 0.000 2.684 161 T HA -0.192 4.163 4.350 0.008 0.000 0.267 161 T C 1.146 175.827 174.700 -0.033 0.000 1.036 161 T CA 1.796 63.876 62.100 -0.033 0.000 1.148 161 T CB -0.024 68.832 68.868 -0.019 0.000 0.863 161 T HN 0.378 nan 8.240 nan 0.000 0.436 162 E N -1.338 118.842 120.200 -0.035 0.000 1.943 162 E HA 0.087 4.442 4.350 0.008 0.000 0.266 162 E C -0.116 176.468 176.600 -0.025 0.000 1.062 162 E CA -0.056 56.325 56.400 -0.031 0.000 1.899 162 E CB -0.833 28.854 29.700 -0.021 0.000 3.398 162 E HN 0.272 nan 8.360 nan 0.000 1.027 163 M N 3.144 122.737 119.600 -0.012 0.000 2.618 163 M HA 0.215 4.700 4.480 0.008 0.000 0.322 163 M C -0.764 175.539 176.300 0.004 0.000 1.471 163 M CA 0.460 55.760 55.300 0.000 0.000 1.450 163 M CB -0.015 32.591 32.600 0.009 0.000 1.444 163 M HN 0.118 nan 8.290 nan 0.000 0.471 164 T N 4.306 118.861 114.554 0.003 0.000 3.333 164 T HA 0.032 4.387 4.350 0.008 0.000 0.240 164 T C 0.045 174.783 174.700 0.063 0.000 0.961 164 T CA 0.323 62.428 62.100 0.009 0.000 1.215 164 T CB -0.709 68.159 68.868 0.001 0.000 1.031 164 T HN 0.462 nan 8.240 nan 0.000 0.709 165 K N 4.204 124.628 120.400 0.039 0.000 2.432 165 K HA 0.401 4.725 4.320 0.008 0.000 0.226 165 K C -2.286 174.339 176.600 0.041 0.000 1.057 165 K CA -1.929 54.394 56.287 0.060 0.000 1.034 165 K CB 0.992 33.521 32.500 0.048 0.000 1.561 165 K HN 0.151 nan 8.250 nan 0.000 0.492 166 P HA 0.215 nan 4.420 nan 0.000 0.330 166 P C -1.115 176.143 177.300 -0.069 0.000 1.107 166 P CA -0.244 62.897 63.100 0.067 0.000 1.224 166 P CB 1.318 33.104 31.700 0.142 0.000 1.303 167 V N 0.178 119.936 119.914 -0.259 0.000 2.719 167 V HA 0.679 4.804 4.120 0.008 0.000 0.289 167 V C -1.432 174.416 176.094 -0.409 0.000 1.167 167 V CA -0.378 61.643 62.300 -0.466 0.000 0.929 167 V CB 1.552 32.779 31.823 -0.993 0.000 1.050 167 V HN 0.129 nan 8.190 nan 0.000 0.448 168 A N 4.056 126.729 122.820 -0.244 0.000 2.601 168 A HA 0.432 4.757 4.320 0.008 0.000 0.292 168 A C -0.144 177.346 177.584 -0.157 0.000 1.284 168 A CA -0.490 51.417 52.037 -0.217 0.000 0.893 168 A CB 0.416 19.283 19.000 -0.220 0.000 1.440 168 A HN 0.917 nan 8.150 nan 0.000 0.510 169 E N 2.603 122.731 120.200 -0.120 0.000 1.842 169 E HA 0.237 4.592 4.350 0.008 0.000 0.278 169 E C 0.638 177.218 176.600 -0.033 0.000 1.171 169 E CA 0.070 56.431 56.400 -0.065 0.000 1.127 169 E CB 0.175 29.854 29.700 -0.036 0.000 1.100 169 E HN 0.682 nan 8.360 nan 0.000 0.456 170 Q N 1.157 120.951 119.800 -0.011 0.000 2.049 170 Q HA -0.373 3.972 4.340 0.008 0.000 0.409 170 Q C 0.829 176.929 176.000 0.168 0.000 0.726 170 Q CA 2.823 58.679 55.803 0.089 0.000 0.896 170 Q CB -1.386 27.389 28.738 0.063 0.000 3.134 170 Q HN 0.603 nan 8.270 nan 0.000 0.836 171 T N 1.976 116.615 114.554 0.141 0.000 2.720 171 T HA -0.109 4.245 4.350 0.008 0.000 0.268 171 T C 1.763 176.519 174.700 0.093 0.000 1.037 171 T CA 1.664 63.847 62.100 0.139 0.000 1.144 171 T CB -0.184 68.721 68.868 0.061 0.000 0.864 171 T HN 0.334 nan 8.240 nan 0.000 0.444 172 L N 1.119 122.365 121.223 0.039 0.000 2.083 172 L HA -0.009 4.336 4.340 0.008 0.000 0.209 172 L C 2.884 179.743 176.870 -0.019 0.000 1.083 172 L CA 1.944 56.788 54.840 0.006 0.000 0.752 172 L CB -2.007 40.047 42.059 -0.009 0.000 0.899 172 L HN 0.385 nan 8.230 nan 0.000 0.433 173 G N -1.264 107.504 108.800 -0.053 0.000 2.453 173 G HA2 -0.291 3.674 3.960 0.008 0.000 0.215 173 G HA3 -0.291 3.674 3.960 0.008 0.000 0.215 173 G C 1.395 176.186 174.900 -0.182 0.000 1.201 173 G CA 0.376 45.377 45.100 -0.166 0.000 0.784 173 G HN 0.347 nan 8.290 nan 0.000 0.545 174 Y N 0.402 120.692 120.300 -0.017 0.000 2.716 174 Y HA 0.052 4.606 4.550 0.008 0.000 0.302 174 Y C 2.817 178.709 175.900 -0.013 0.000 1.160 174 Y CA 0.517 58.609 58.100 -0.014 0.000 1.362 174 Y CB 0.039 38.490 38.460 -0.015 0.000 0.988 174 Y HN 0.020 nan 8.280 nan 0.000 0.546 175 R N -0.421 120.127 120.500 0.080 0.000 2.115 175 R HA -0.012 4.333 4.340 0.008 0.000 0.230 175 R C -0.092 176.228 176.300 0.033 0.000 1.111 175 R CA 0.558 56.687 56.100 0.048 0.000 0.976 175 R CB -0.349 29.964 30.300 0.022 0.000 0.870 175 R HN 0.126 nan 8.270 nan 0.000 0.445 176 C N 1.002 120.309 119.300 0.012 0.000 2.239 176 C HA 0.304 4.769 4.460 0.008 0.000 0.325 176 C C 1.186 176.179 174.990 0.004 0.000 1.231 176 C CA -1.032 57.990 59.018 0.008 0.000 1.652 176 C CB 1.095 28.834 27.740 -0.002 0.000 2.284 176 C HN 0.290 nan 8.230 nan 0.000 0.499 177 K N 1.086 121.495 120.400 0.014 0.000 2.148 177 K HA -0.001 4.324 4.320 0.008 0.000 0.204 177 K C 0.200 176.772 176.600 -0.047 0.000 1.050 177 K CA 1.345 57.632 56.287 -0.001 0.000 0.942 177 K CB -0.077 32.414 32.500 -0.015 0.000 0.724 177 K HN 0.677 nan 8.250 nan 0.000 0.446 178 D N -0.609 119.768 120.400 -0.039 0.000 2.350 178 D HA 0.372 5.017 4.640 0.008 0.000 0.245 178 D C -0.420 175.909 176.300 0.048 0.000 1.036 178 D CA -0.275 53.714 54.000 -0.018 0.000 0.848 178 D CB 1.686 42.477 40.800 -0.015 0.000 1.307 178 D HN -0.102 nan 8.370 nan 0.000 0.469 179 I N 1.865 122.472 120.570 0.062 0.000 2.571 179 I HA 0.303 4.477 4.170 0.008 0.000 0.289 179 I C -0.927 175.233 176.117 0.071 0.000 1.115 179 I CA -0.627 60.727 61.300 0.091 0.000 1.045 179 I CB 2.030 40.081 38.000 0.085 0.000 1.238 179 I HN 0.066 nan 8.210 nan 0.000 0.424 180 L N 5.990 127.249 121.223 0.059 0.000 2.341 180 L HA 0.564 4.909 4.340 0.008 0.000 0.278 180 L C -0.274 176.478 176.870 -0.197 0.000 1.005 180 L CA -0.587 54.224 54.840 -0.048 0.000 0.818 180 L CB 2.253 44.279 42.059 -0.056 0.000 1.259 180 L HN 0.556 nan 8.230 nan 0.000 0.418 181 R N 4.332 124.646 120.500 -0.311 0.000 2.393 181 R HA 0.654 4.998 4.340 0.008 0.000 0.310 181 R C -1.487 174.609 176.300 -0.340 0.000 0.968 181 R CA -0.598 55.110 56.100 -0.654 0.000 0.867 181 R CB 1.092 31.064 30.300 -0.547 0.000 1.124 181 R HN 0.571 nan 8.270 nan 0.000 0.450 182 L N 4.277 125.313 121.223 -0.311 0.000 2.313 182 L HA 0.467 4.812 4.340 0.008 0.000 0.283 182 L C -0.631 176.178 176.870 -0.101 0.000 1.013 182 L CA -0.884 53.905 54.840 -0.084 0.000 0.816 182 L CB 1.834 43.924 42.059 0.052 0.000 1.236 182 L HN 0.561 nan 8.230 nan 0.000 0.419 183 D N 2.295 122.651 120.400 -0.072 0.000 2.419 183 D HA 0.385 5.030 4.640 0.008 0.000 0.234 183 D C -0.583 175.675 176.300 -0.071 0.000 1.014 183 D CA -0.628 53.333 54.000 -0.064 0.000 0.919 183 D CB 2.492 43.260 40.800 -0.053 0.000 1.366 183 D HN 0.306 nan 8.370 nan 0.000 0.490 184 K N 0.990 121.365 120.400 -0.042 0.000 2.201 184 K HA 0.433 4.758 4.320 0.008 0.000 0.278 184 K C -0.110 176.470 176.600 -0.034 0.000 1.027 184 K CA -0.511 55.746 56.287 -0.051 0.000 0.909 184 K CB 1.465 33.956 32.500 -0.016 0.000 1.062 184 K HN 0.186 nan 8.250 nan 0.000 0.465 185 L N 4.559 125.753 121.223 -0.049 0.000 2.379 185 L HA 0.271 4.616 4.340 0.008 0.000 0.269 185 L C -1.519 175.338 176.870 -0.022 0.000 1.084 185 L CA -1.977 52.852 54.840 -0.019 0.000 0.802 185 L CB 1.002 43.055 42.059 -0.009 0.000 1.175 185 L HN 0.475 nan 8.230 nan 0.000 0.448 186 P HA 0.123 nan 4.420 nan 0.000 0.228 186 P C -1.133 176.157 177.300 -0.017 0.000 1.748 186 P CA -0.090 63.004 63.100 -0.010 0.000 0.909 186 P CB 0.022 31.719 31.700 -0.004 0.000 1.882 187 K N 0.841 121.227 120.400 -0.024 0.000 2.523 187 K HA 0.486 4.811 4.320 0.008 0.000 0.257 187 K C -2.919 173.665 176.600 -0.027 0.000 0.932 187 K CA -2.323 53.949 56.287 -0.026 0.000 0.812 187 K CB 0.782 33.261 32.500 -0.035 0.000 1.326 187 K HN -0.155 nan 8.250 nan 0.000 0.433 188 P HA 0.035 nan 4.420 nan 0.000 0.260 188 P C 0.591 177.878 177.300 -0.022 0.000 1.185 188 P CA 1.108 64.199 63.100 -0.015 0.000 0.763 188 P CB 0.479 32.174 31.700 -0.009 0.000 0.776 189 G N 2.713 111.498 108.800 -0.024 0.000 2.212 189 G HA2 -0.277 3.688 3.960 0.008 0.000 0.266 189 G HA3 -0.277 3.688 3.960 0.008 0.000 0.266 189 G C 0.103 174.951 174.900 -0.087 0.000 0.978 189 G CA -0.393 44.688 45.100 -0.032 0.000 0.632 189 G HN 0.523 nan 8.290 nan 0.000 0.537 190 L N 1.010 122.175 121.223 -0.097 0.000 2.367 190 L HA 0.550 4.895 4.340 0.008 0.000 0.275 190 L C 0.524 177.255 176.870 -0.232 0.000 1.129 190 L CA -0.268 54.488 54.840 -0.140 0.000 0.839 190 L CB 0.522 42.532 42.059 -0.081 0.000 1.133 190 L HN 0.192 nan 8.230 nan 0.000 0.453 191 R N 3.156 123.399 120.500 -0.428 0.000 2.781 191 R HA 0.655 5.000 4.340 0.008 0.000 0.269 191 R C -1.615 174.378 176.300 -0.513 0.000 1.025 191 R CA -0.723 55.008 56.100 -0.615 0.000 0.914 191 R CB 2.164 31.688 30.300 -1.294 0.000 1.236 191 R HN 0.353 nan 8.270 nan 0.000 0.465 192 V N 0.020 119.749 119.914 -0.309 0.000 2.808 192 V HA 0.781 4.906 4.120 0.008 0.000 0.308 192 V C -1.304 174.778 176.094 -0.020 0.000 1.099 192 V CA -0.573 61.611 62.300 -0.193 0.000 0.920 192 V CB 1.983 33.633 31.823 -0.289 0.000 1.014 192 V HN 0.934 nan 8.190 nan 0.000 0.425 193 A N 5.527 128.381 122.820 0.056 0.000 2.317 193 A HA 0.877 5.202 4.320 0.008 0.000 0.327 193 A C -1.011 176.506 177.584 -0.112 0.000 1.178 193 A CA -0.531 51.516 52.037 0.017 0.000 0.817 193 A CB 1.684 20.698 19.000 0.023 0.000 1.189 193 A HN 1.085 nan 8.150 nan 0.000 0.489 194 V N 3.073 122.913 119.914 -0.123 0.000 2.448 194 V HA 0.261 4.386 4.120 0.008 0.000 0.295 194 V C -0.492 175.539 176.094 -0.106 0.000 1.025 194 V CA -0.484 61.743 62.300 -0.121 0.000 0.859 194 V CB 1.436 33.198 31.823 -0.103 0.000 0.988 194 V HN 0.791 nan 8.190 nan 0.000 0.431 195 L N 5.071 126.230 121.223 -0.107 0.000 2.401 195 L HA 0.322 4.667 4.340 0.008 0.000 0.283 195 L C 1.309 178.150 176.870 -0.048 0.000 1.151 195 L CA 0.778 55.564 54.840 -0.091 0.000 0.942 195 L CB -0.095 41.877 42.059 -0.145 0.000 1.283 195 L HN 0.710 nan 8.230 nan 0.000 0.442 196 E N 3.048 123.238 120.200 -0.015 0.000 2.285 196 E HA -0.027 4.328 4.350 0.008 0.000 0.194 196 E C 0.362 176.969 176.600 0.013 0.000 0.997 196 E CA 0.315 56.720 56.400 0.008 0.000 0.845 196 E CB 0.390 30.118 29.700 0.047 0.000 0.782 196 E HN 0.466 nan 8.360 nan 0.000 0.491 197 R N 0.151 120.666 120.500 0.024 0.000 2.536 197 R HA 0.228 4.573 4.340 0.008 0.000 0.269 197 R C -1.677 174.670 176.300 0.079 0.000 1.113 197 R CA -0.358 55.761 56.100 0.032 0.000 0.948 197 R CB 1.345 31.638 30.300 -0.011 0.000 1.237 197 R HN 0.000 nan 8.270 nan 0.000 0.441 198 H N 2.360 121.399 119.070 -0.053 0.000 3.042 198 H HA 0.285 4.846 4.556 0.008 0.000 0.346 198 H C -0.228 175.072 175.328 -0.046 0.000 1.294 198 H CA -0.536 55.458 56.048 -0.090 0.000 1.141 198 H CB 1.910 31.547 29.762 -0.208 0.000 1.872 198 H HN 0.636 nan 8.280 nan 0.000 0.541 199 R N 0.958 121.292 120.500 -0.276 0.000 2.119 199 R HA -0.013 4.332 4.340 0.008 0.000 0.222 199 R C 1.248 177.692 176.300 0.239 0.000 1.088 199 R CA 2.166 58.272 56.100 0.009 0.000 0.984 199 R CB 0.146 30.450 30.300 0.006 0.000 0.884 199 R HN 0.447 nan 8.270 nan 0.000 0.447 200 F N -3.126 116.988 119.950 0.273 0.000 2.883 200 F HA 0.468 4.999 4.527 0.008 0.000 0.351 200 F C 0.188 176.076 175.800 0.146 0.000 0.970 200 F CA -0.839 57.268 58.000 0.178 0.000 1.130 200 F CB 0.255 39.330 39.000 0.125 0.000 1.015 200 F HN -0.364 nan 8.300 nan 0.000 0.585 201 R N 2.984 123.142 120.500 -0.570 0.000 2.490 201 R HA 0.349 4.694 4.340 0.008 0.000 0.280 201 R C -2.516 173.644 176.300 -0.233 0.000 1.077 201 R CA -2.022 53.749 56.100 -0.549 0.000 1.065 201 R CB -0.129 29.561 30.300 -1.017 0.000 1.003 201 R HN 0.017 nan 8.270 nan 0.000 0.470 202 P HA -0.022 nan 4.420 nan 0.000 0.264 202 P C -0.429 176.816 177.300 -0.092 0.000 1.193 202 P CA 0.456 63.511 63.100 -0.076 0.000 0.763 202 P CB 0.501 32.167 31.700 -0.056 0.000 0.810 203 E N 1.317 121.489 120.200 -0.047 0.000 2.318 203 E HA 0.401 4.755 4.350 0.008 0.000 0.265 203 E C 1.152 177.730 176.600 -0.038 0.000 1.069 203 E CA -0.083 56.293 56.400 -0.039 0.000 0.893 203 E CB 0.448 30.146 29.700 -0.004 0.000 1.076 203 E HN 0.676 nan 8.360 nan 0.000 0.414 204 G N 0.837 109.612 108.800 -0.041 0.000 2.253 204 G HA2 -0.257 3.708 3.960 0.008 0.000 0.251 204 G HA3 -0.257 3.708 3.960 0.008 0.000 0.251 204 G C 0.081 174.947 174.900 -0.057 0.000 0.998 204 G CA -0.126 44.951 45.100 -0.038 0.000 0.621 204 G HN 0.283 nan 8.290 nan 0.000 0.524 205 L N 0.608 121.786 121.223 -0.075 0.000 2.476 205 L HA 0.721 5.066 4.340 0.008 0.000 0.264 205 L C 1.050 177.849 176.870 -0.119 0.000 1.224 205 L CA 0.778 55.565 54.840 -0.089 0.000 0.821 205 L CB 0.663 42.663 42.059 -0.099 0.000 1.101 205 L HN 0.386 nan 8.230 nan 0.000 0.488 206 M N 1.046 120.562 119.600 -0.139 0.000 2.658 206 M HA 0.787 5.272 4.480 0.008 0.000 0.295 206 M C -0.991 175.172 176.300 -0.229 0.000 1.248 206 M CA -0.685 54.485 55.300 -0.216 0.000 0.843 206 M CB 2.316 34.723 32.600 -0.322 0.000 1.749 206 M HN 0.532 nan 8.290 nan 0.000 0.464 207 A N 1.035 123.692 122.820 -0.272 0.000 2.437 207 A HA 0.755 5.080 4.320 0.008 0.000 0.293 207 A C -2.065 175.429 177.584 -0.151 0.000 1.038 207 A CA -0.536 51.409 52.037 -0.153 0.000 0.708 207 A CB 0.758 19.718 19.000 -0.067 0.000 1.251 207 A HN 0.697 nan 8.150 nan 0.000 0.409 208 Y N 1.369 121.734 120.300 0.107 0.000 2.310 208 Y HA 0.633 5.188 4.550 0.008 0.000 0.326 208 Y C 0.185 176.208 175.900 0.204 0.000 1.151 208 Y CA 0.074 58.225 58.100 0.086 0.000 1.195 208 Y CB 1.064 39.531 38.460 0.012 0.000 1.210 208 Y HN 0.726 nan 8.280 nan 0.000 0.483 209 F N -0.301 119.727 119.950 0.129 0.000 2.745 209 F HA 0.834 5.366 4.527 0.008 0.000 0.316 209 F C -1.560 174.281 175.800 0.069 0.000 1.155 209 F CA -1.863 56.182 58.000 0.075 0.000 0.937 209 F CB 1.618 40.638 39.000 0.034 0.000 1.361 209 F HN 0.401 nan 8.300 nan 0.000 0.472 210 R N 1.365 121.973 120.500 0.181 0.000 2.673 210 R HA 0.747 5.092 4.340 0.008 0.000 0.281 210 R C -1.842 174.556 176.300 0.163 0.000 0.991 210 R CA -0.896 55.231 56.100 0.046 0.000 0.896 210 R CB 2.231 32.549 30.300 0.029 0.000 1.201 210 R HN 0.796 nan 8.270 nan 0.000 0.457 211 I N 3.236 123.866 120.570 0.099 0.000 2.337 211 I HA 0.180 4.355 4.170 0.008 0.000 0.291 211 I C 0.470 176.629 176.117 0.071 0.000 1.046 211 I CA -0.063 61.312 61.300 0.125 0.000 1.324 211 I CB 1.371 39.432 38.000 0.102 0.000 1.409 211 I HN 0.872 nan 8.210 nan 0.000 0.494 212 T N 0.664 115.261 114.554 0.070 0.000 2.724 212 T HA 0.358 4.713 4.350 0.008 0.000 0.274 212 T C 0.734 175.452 174.700 0.031 0.000 0.984 212 T CA -0.629 61.497 62.100 0.043 0.000 1.024 212 T CB 1.472 70.365 68.868 0.043 0.000 1.320 212 T HN 0.419 nan 8.240 nan 0.000 0.555 213 E N -0.174 120.037 120.200 0.018 0.000 2.204 213 E HA 0.031 4.386 4.350 0.008 0.000 0.194 213 E C 2.049 178.653 176.600 0.007 0.000 0.989 213 E CA 0.858 57.262 56.400 0.006 0.000 0.824 213 E CB -0.146 29.555 29.700 0.002 0.000 0.756 213 E HN 0.476 nan 8.360 nan 0.000 0.477 214 R N -0.695 119.816 120.500 0.018 0.000 2.313 214 R HA 0.224 4.569 4.340 0.008 0.000 0.199 214 R C 1.020 177.336 176.300 0.027 0.000 0.958 214 R CA 0.469 56.581 56.100 0.020 0.000 1.047 214 R CB 0.510 30.826 30.300 0.026 0.000 0.955 214 R HN 0.223 nan 8.270 nan 0.000 0.481 215 G N 1.388 110.208 108.800 0.033 0.000 2.938 215 G HA2 -0.203 3.762 3.960 0.008 0.000 0.234 215 G HA3 -0.203 3.762 3.960 0.008 0.000 0.234 215 G C -0.433 174.517 174.900 0.082 0.000 1.707 215 G CA -0.610 44.517 45.100 0.045 0.000 1.299 215 G HN 0.118 nan 8.290 nan 0.000 0.515 216 I N 1.791 122.413 120.570 0.088 0.000 2.569 216 I HA 0.549 4.724 4.170 0.008 0.000 0.290 216 I C -0.661 175.527 176.117 0.117 0.000 1.088 216 I CA -0.524 60.860 61.300 0.140 0.000 1.047 216 I CB 2.184 40.228 38.000 0.075 0.000 1.237 216 I HN 0.516 nan 8.210 nan 0.000 0.421 217 E N 4.222 124.520 120.200 0.164 0.000 2.392 217 E HA 0.354 4.708 4.350 0.008 0.000 0.269 217 E C -1.496 175.200 176.600 0.159 0.000 0.924 217 E CA -1.001 55.473 56.400 0.123 0.000 0.784 217 E CB 2.031 31.784 29.700 0.088 0.000 1.292 217 E HN 0.419 nan 8.360 nan 0.000 0.447 218 D N 1.439 121.907 120.400 0.114 0.000 2.372 218 D HA 0.095 4.740 4.640 0.008 0.000 0.243 218 D C 0.296 176.658 176.300 0.104 0.000 1.121 218 D CA -0.013 54.059 54.000 0.120 0.000 0.898 218 D CB 1.324 42.173 40.800 0.082 0.000 1.202 218 D HN 0.197 nan 8.370 nan 0.000 0.428 219 V N -0.370 119.609 119.914 0.108 0.000 3.319 219 V HA 0.193 4.317 4.120 0.008 0.000 0.303 219 V C 0.623 176.739 176.094 0.037 0.000 1.094 219 V CA -0.372 61.966 62.300 0.063 0.000 1.106 219 V CB 0.880 32.731 31.823 0.046 0.000 1.099 219 V HN 0.358 nan 8.190 nan 0.000 0.476 220 E N 0.000 120.208 120.200 0.014 0.000 2.725 220 E HA 0.000 4.355 4.350 0.008 0.000 0.291 220 E CA 0.000 56.403 56.400 0.005 0.000 0.976 220 E CB 0.000 29.701 29.700 0.001 0.000 0.812 220 E HN 0.000 nan 8.360 nan 0.000 0.440