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 1ys6_1_B DATA FIRST_RESID 7 DATA SEQUENCE SPRVLVVDDD SDVLASLERG LRLSGFEVAT AVDGAEALRS ATENRPDAIV DATA SEQUENCE LDINMPVLDG VSVVTALRAM DNDVPVCVLS ARSSVDDRVA GLEAGADDYL DATA SEQUENCE VKPFVLAELV ARVKALLRRR GSTATSSSET ITVGPLEVDI PGRRARVNGV DATA SEQUENCE DVDLTKREFD LLAVLAEHKT AVLSRAQLLE LVWGYDFAAD TNVVDVFIGY DATA SEQUENCE LRRKLEAGGG PRLLHTVRGV GFVLRMQ 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.639 174.600 0.066 0.000 1.055 7 S CA 0.000 58.208 58.200 0.013 0.000 1.107 7 S CB 0.000 63.196 63.200 -0.008 0.000 0.593 8 P HA 0.481 nan 4.420 nan 0.000 0.275 8 P C -0.777 176.659 177.300 0.228 0.000 1.228 8 P CA -0.145 63.075 63.100 0.200 0.000 0.786 8 P CB 0.458 32.363 31.700 0.343 0.000 0.927 9 R N 1.451 122.032 120.500 0.135 0.000 2.255 9 R HA 0.504 4.844 4.340 -0.000 0.000 0.326 9 R C -1.110 175.223 176.300 0.054 0.000 0.986 9 R CA -0.740 55.417 56.100 0.094 0.000 0.847 9 R CB 1.242 31.576 30.300 0.057 0.000 1.111 9 R HN 0.262 nan 8.270 nan 0.000 0.452 10 V N 5.179 125.108 119.914 0.024 0.000 2.487 10 V HA 0.267 4.387 4.120 -0.000 0.000 0.298 10 V C -0.582 175.493 176.094 -0.031 0.000 1.028 10 V CA -0.956 61.305 62.300 -0.065 0.000 0.860 10 V CB 1.831 33.517 31.823 -0.228 0.000 0.991 10 V HN 0.513 nan 8.190 nan 0.000 0.427 11 L N 7.192 128.400 121.223 -0.026 0.000 2.264 11 L HA 0.682 5.022 4.340 -0.000 0.000 0.289 11 L C -0.473 176.388 176.870 -0.014 0.000 1.044 11 L CA 0.316 55.151 54.840 -0.009 0.000 0.807 11 L CB 1.426 43.485 42.059 0.000 0.000 1.192 11 L HN 0.430 nan 8.230 nan 0.000 0.425 12 V N 5.912 125.824 119.914 -0.004 0.000 2.417 12 V HA 0.592 4.712 4.120 -0.000 0.000 0.291 12 V C -0.423 175.682 176.094 0.018 0.000 1.024 12 V CA -0.630 61.673 62.300 0.005 0.000 0.861 12 V CB 1.713 33.542 31.823 0.011 0.000 0.985 12 V HN 0.568 nan 8.190 nan 0.000 0.436 13 V N 3.863 123.793 119.914 0.026 0.000 2.483 13 V HA 0.662 4.782 4.120 -0.000 0.000 0.297 13 V C -0.782 175.334 176.094 0.037 0.000 1.027 13 V CA -0.373 61.944 62.300 0.028 0.000 0.855 13 V CB 1.788 33.626 31.823 0.025 0.000 0.995 13 V HN 0.955 nan 8.190 nan 0.000 0.424 14 D N 2.605 123.026 120.400 0.034 0.000 2.769 14 D HA 0.171 4.811 4.640 -0.000 0.000 0.219 14 D C -0.568 175.748 176.300 0.026 0.000 1.245 14 D CA -0.253 53.769 54.000 0.036 0.000 0.801 14 D CB 2.853 43.679 40.800 0.043 0.000 1.598 14 D HN 0.681 nan 8.370 nan 0.000 0.485 15 D N 0.846 121.260 120.400 0.023 0.000 2.339 15 D HA -0.044 4.596 4.640 -0.000 0.000 0.217 15 D C 0.091 176.399 176.300 0.013 0.000 1.050 15 D CA -0.098 53.912 54.000 0.017 0.000 0.856 15 D CB 0.435 41.245 40.800 0.016 0.000 0.922 15 D HN 0.183 nan 8.370 nan 0.000 0.518 16 D N 1.303 121.711 120.400 0.013 0.000 2.359 16 D HA 0.031 4.671 4.640 -0.000 0.000 0.230 16 D C 1.325 177.627 176.300 0.004 0.000 1.118 16 D CA -0.216 53.788 54.000 0.006 0.000 0.844 16 D CB 1.684 42.486 40.800 0.002 0.000 1.059 16 D HN -0.022 nan 8.370 nan 0.000 0.493 17 S N 3.019 118.721 115.700 0.003 0.000 2.402 17 S HA -0.174 4.296 4.470 -0.000 0.000 0.229 17 S C 1.205 175.805 174.600 -0.000 0.000 1.021 17 S CA 0.720 58.922 58.200 0.003 0.000 0.974 17 S CB 0.063 63.265 63.200 0.003 0.000 0.800 17 S HN 0.407 nan 8.310 nan 0.000 0.484 18 D N 1.611 122.008 120.400 -0.006 0.000 2.097 18 D HA -0.012 4.628 4.640 -0.000 0.000 0.197 18 D C 2.132 178.422 176.300 -0.016 0.000 0.984 18 D CA 1.043 55.036 54.000 -0.012 0.000 0.826 18 D CB -0.551 40.238 40.800 -0.018 0.000 0.973 18 D HN 0.326 nan 8.370 nan 0.000 0.460 19 V N 0.962 120.865 119.914 -0.019 0.000 2.358 19 V HA -0.190 3.930 4.120 -0.000 0.000 0.246 19 V C 2.438 178.531 176.094 -0.001 0.000 1.047 19 V CA 0.940 63.225 62.300 -0.025 0.000 1.035 19 V CB -0.379 31.428 31.823 -0.028 0.000 0.658 19 V HN 0.137 nan 8.190 nan 0.000 0.452 20 L N 0.898 122.127 121.223 0.009 0.000 2.046 20 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 20 L C 2.452 179.332 176.870 0.018 0.000 1.077 20 L CA 2.394 57.246 54.840 0.019 0.000 0.747 20 L CB -0.947 41.123 42.059 0.018 0.000 0.896 20 L HN 0.231 nan 8.230 nan 0.000 0.432 21 A N -1.813 121.013 122.820 0.010 0.000 1.933 21 A HA -0.210 4.110 4.320 -0.000 0.000 0.218 21 A C 2.528 180.119 177.584 0.011 0.000 1.175 21 A CA 1.868 53.911 52.037 0.010 0.000 0.628 21 A CB -1.041 17.963 19.000 0.005 0.000 0.814 21 A HN 0.532 nan 8.150 nan 0.000 0.444 22 S N -0.503 115.200 115.700 0.004 0.000 2.368 22 S HA -0.061 4.409 4.470 -0.000 0.000 0.224 22 S C 1.954 176.566 174.600 0.021 0.000 1.029 22 S CA 1.302 59.504 58.200 0.002 0.000 0.988 22 S CB -0.454 62.733 63.200 -0.022 0.000 0.838 22 S HN 0.488 nan 8.310 nan 0.000 0.462 23 L N 1.357 122.599 121.223 0.031 0.000 2.093 23 L HA -0.050 4.289 4.340 -0.000 0.000 0.208 23 L C 2.977 179.878 176.870 0.052 0.000 1.085 23 L CA 1.518 56.394 54.840 0.060 0.000 0.755 23 L CB -0.672 41.436 42.059 0.081 0.000 0.904 23 L HN 0.418 nan 8.230 nan 0.000 0.435 24 E N 1.050 121.274 120.200 0.040 0.000 2.038 24 E HA -0.263 4.087 4.350 -0.000 0.000 0.195 24 E C 2.270 178.898 176.600 0.048 0.000 1.000 24 E CA 1.579 58.003 56.400 0.040 0.000 0.803 24 E CB 0.001 29.719 29.700 0.031 0.000 0.750 24 E HN 0.305 nan 8.360 nan 0.000 0.448 25 R N -0.557 119.966 120.500 0.038 0.000 2.096 25 R HA -0.153 4.187 4.340 -0.000 0.000 0.240 25 R C 2.511 178.840 176.300 0.048 0.000 1.139 25 R CA 1.790 57.912 56.100 0.036 0.000 0.952 25 R CB -0.782 29.532 30.300 0.024 0.000 0.854 25 R HN 0.323 nan 8.270 nan 0.000 0.436 26 G N 0.088 108.920 108.800 0.054 0.000 2.421 26 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.216 26 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.216 26 G C 1.343 176.305 174.900 0.103 0.000 1.171 26 G CA 0.653 45.793 45.100 0.067 0.000 0.775 26 G HN 0.182 nan 8.290 nan 0.000 0.543 27 L N -0.087 121.211 121.223 0.125 0.000 2.109 27 L HA 0.085 4.425 4.340 -0.000 0.000 0.207 27 L C 2.849 179.880 176.870 0.269 0.000 1.086 27 L CA 1.092 56.069 54.840 0.230 0.000 0.760 27 L CB -0.301 41.831 42.059 0.122 0.000 0.910 27 L HN 0.191 nan 8.230 nan 0.000 0.437 28 R N 0.623 121.214 120.500 0.151 0.000 2.096 28 R HA -0.156 4.184 4.340 -0.000 0.000 0.235 28 R C 2.210 178.548 176.300 0.063 0.000 1.127 28 R CA 1.408 57.573 56.100 0.108 0.000 0.968 28 R CB -0.231 30.111 30.300 0.070 0.000 0.861 28 R HN 0.292 nan 8.270 nan 0.000 0.440 29 L N 0.276 121.533 121.223 0.057 0.000 2.217 29 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 29 L C 1.837 178.712 176.870 0.008 0.000 1.107 29 L CA 0.903 55.758 54.840 0.025 0.000 0.783 29 L CB 0.070 42.144 42.059 0.024 0.000 0.919 29 L HN 0.157 nan 8.230 nan 0.000 0.442 30 S N -0.673 115.052 115.700 0.042 0.000 2.603 30 S HA 0.164 4.634 4.470 -0.000 0.000 0.220 30 S C 1.329 175.810 174.600 -0.199 0.000 0.967 30 S CA 0.733 58.933 58.200 0.001 0.000 0.920 30 S CB 0.327 63.611 63.200 0.140 0.000 0.773 30 S HN 0.649 nan 8.310 nan 0.000 0.529 31 G N 0.492 109.166 108.800 -0.210 0.000 2.192 31 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.193 31 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.193 31 G C -0.080 174.545 174.900 -0.458 0.000 0.999 31 G CA -0.675 44.203 45.100 -0.370 0.000 0.659 31 G HN 0.393 nan 8.290 nan 0.000 0.503 32 F N 1.099 121.046 119.950 -0.003 0.000 2.403 32 F HA 0.647 5.174 4.527 0.000 0.000 0.326 32 F C 0.741 176.542 175.800 0.003 0.000 1.081 32 F CA -0.864 57.136 58.000 -0.000 0.000 1.041 32 F CB 1.121 40.122 39.000 0.001 0.000 1.234 32 F HN 0.095 nan 8.300 nan 0.000 0.503 33 E N 1.377 121.697 120.200 0.200 0.000 2.167 33 E HA 0.516 4.866 4.350 -0.000 0.000 0.284 33 E C -1.657 175.017 176.600 0.123 0.000 1.016 33 E CA -0.426 56.045 56.400 0.118 0.000 0.817 33 E CB 0.955 30.705 29.700 0.083 0.000 1.080 33 E HN 0.434 nan 8.360 nan 0.000 0.397 34 V N 3.251 123.219 119.914 0.090 0.000 2.555 34 V HA 0.745 4.865 4.120 -0.000 0.000 0.302 34 V C -0.107 176.012 176.094 0.042 0.000 1.038 34 V CA -0.676 61.664 62.300 0.066 0.000 0.887 34 V CB 1.304 33.168 31.823 0.069 0.000 0.991 34 V HN 0.832 nan 8.190 nan 0.000 0.434 35 A N 3.044 125.881 122.820 0.029 0.000 2.384 35 A HA 1.006 5.326 4.320 -0.000 0.000 0.312 35 A C -0.065 177.530 177.584 0.018 0.000 1.113 35 A CA -0.321 51.730 52.037 0.023 0.000 0.779 35 A CB 2.015 21.027 19.000 0.020 0.000 1.307 35 A HN 1.007 nan 8.150 nan 0.000 0.436 36 T N -1.980 112.585 114.554 0.017 0.000 2.901 36 T HA 0.891 5.241 4.350 -0.000 0.000 0.293 36 T C -0.494 174.215 174.700 0.015 0.000 1.084 36 T CA -0.149 61.960 62.100 0.016 0.000 1.008 36 T CB 1.776 70.655 68.868 0.018 0.000 1.170 36 T HN 2.214 nan 8.240 nan 0.000 0.509 37 A N 0.606 123.435 122.820 0.015 0.000 2.574 37 A HA 0.709 5.029 4.320 -0.000 0.000 0.297 37 A C 0.641 178.235 177.584 0.016 0.000 1.062 37 A CA -0.279 51.767 52.037 0.014 0.000 0.686 37 A CB 1.427 20.435 19.000 0.014 0.000 1.285 37 A HN 1.817 nan 8.150 nan 0.000 0.403 38 V N -1.674 118.248 119.914 0.014 0.000 3.650 38 V HA 0.415 4.535 4.120 -0.000 0.000 0.271 38 V C 0.064 176.167 176.094 0.015 0.000 1.281 38 V CA 1.455 63.764 62.300 0.014 0.000 1.120 38 V CB -0.985 30.845 31.823 0.012 0.000 0.856 38 V HN 1.013 nan 8.190 nan 0.000 0.443 39 D N -1.934 118.475 120.400 0.014 0.000 2.692 39 D HA 0.426 5.066 4.640 -0.000 0.000 0.303 39 D C 1.008 177.316 176.300 0.014 0.000 1.278 39 D CA 0.134 54.142 54.000 0.014 0.000 0.852 39 D CB 0.795 41.602 40.800 0.011 0.000 1.375 39 D HN -0.024 nan 8.370 nan 0.000 0.453 40 G N -0.800 108.008 108.800 0.013 0.000 2.484 40 G HA2 0.134 4.094 3.960 -0.000 0.000 0.218 40 G HA3 0.134 4.094 3.960 -0.000 0.000 0.218 40 G C 1.238 176.144 174.900 0.010 0.000 1.130 40 G CA 0.896 46.004 45.100 0.013 0.000 0.784 40 G HN 0.666 nan 8.290 nan 0.000 0.543 41 A N 0.874 123.700 122.820 0.009 0.000 1.872 41 A HA 0.030 4.350 4.320 -0.000 0.000 0.214 41 A C 2.092 179.681 177.584 0.008 0.000 1.187 41 A CA 1.839 53.881 52.037 0.007 0.000 0.614 41 A CB -0.441 18.563 19.000 0.006 0.000 0.826 41 A HN 0.412 nan 8.150 nan 0.000 0.442 42 E N -0.084 120.121 120.200 0.009 0.000 2.110 42 E HA -0.121 4.229 4.350 -0.000 0.000 0.193 42 E C 2.114 178.720 176.600 0.010 0.000 0.988 42 E CA 0.938 57.343 56.400 0.009 0.000 0.804 42 E CB -0.246 29.459 29.700 0.010 0.000 0.745 42 E HN 0.531 nan 8.360 nan 0.000 0.458 43 A N 1.196 124.023 122.820 0.011 0.000 1.873 43 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 43 A C 2.200 179.790 177.584 0.010 0.000 1.193 43 A CA 1.525 53.569 52.037 0.012 0.000 0.629 43 A CB -0.838 18.170 19.000 0.014 0.000 0.826 43 A HN 0.325 nan 8.150 nan 0.000 0.447 44 L N -1.270 119.958 121.223 0.009 0.000 2.083 44 L HA -0.177 4.163 4.340 -0.000 0.000 0.209 44 L C 2.800 179.674 176.870 0.007 0.000 1.083 44 L CA 1.719 56.564 54.840 0.008 0.000 0.752 44 L CB -0.486 41.577 42.059 0.006 0.000 0.899 44 L HN 0.515 nan 8.230 nan 0.000 0.433 45 R N -0.233 120.271 120.500 0.007 0.000 2.070 45 R HA -0.193 4.147 4.340 -0.000 0.000 0.233 45 R C 2.584 178.889 176.300 0.007 0.000 1.137 45 R CA 1.915 58.019 56.100 0.007 0.000 0.945 45 R CB -0.379 29.925 30.300 0.007 0.000 0.845 45 R HN 0.129 nan 8.270 nan 0.000 0.430 46 S N -0.333 115.372 115.700 0.009 0.000 2.370 46 S HA -0.166 4.304 4.470 -0.000 0.000 0.226 46 S C 1.946 176.552 174.600 0.009 0.000 1.033 46 S CA 1.382 59.587 58.200 0.009 0.000 1.011 46 S CB -0.340 62.867 63.200 0.010 0.000 0.852 46 S HN 0.573 nan 8.310 nan 0.000 0.457 47 A N -0.034 122.791 122.820 0.009 0.000 1.972 47 A HA -0.051 4.269 4.320 -0.000 0.000 0.219 47 A C 2.333 179.921 177.584 0.007 0.000 1.169 47 A CA 2.151 54.193 52.037 0.008 0.000 0.635 47 A CB -1.215 17.790 19.000 0.008 0.000 0.810 47 A HN 0.571 nan 8.150 nan 0.000 0.446 48 T N -0.450 114.108 114.554 0.007 0.000 2.851 48 T HA -0.042 4.308 4.350 -0.000 0.000 0.262 48 T C 1.674 176.378 174.700 0.006 0.000 1.043 48 T CA 1.465 63.568 62.100 0.005 0.000 1.140 48 T CB -0.109 68.761 68.868 0.004 0.000 0.872 48 T HN 0.643 nan 8.240 nan 0.000 0.446 49 E N 0.676 120.880 120.200 0.007 0.000 2.385 49 E HA 0.069 4.419 4.350 -0.000 0.000 0.194 49 E C 1.406 178.011 176.600 0.008 0.000 1.013 49 E CA 0.419 56.823 56.400 0.007 0.000 0.866 49 E CB 0.239 29.943 29.700 0.007 0.000 0.832 49 E HN 0.365 nan 8.360 nan 0.000 0.500 50 N N 0.109 118.815 118.700 0.009 0.000 2.266 50 N HA 0.100 4.840 4.740 -0.000 0.000 0.217 50 N C -0.576 174.942 175.510 0.012 0.000 1.211 50 N CA 0.049 53.106 53.050 0.012 0.000 0.881 50 N CB 0.706 39.201 38.487 0.013 0.000 1.153 50 N HN -0.102 nan 8.380 nan 0.000 0.489 51 R N 1.263 121.769 120.500 0.011 0.000 2.730 51 R HA -0.096 4.244 4.340 -0.000 0.000 0.290 51 R C -2.603 173.706 176.300 0.014 0.000 0.964 51 R CA 0.006 56.113 56.100 0.011 0.000 0.782 51 R CB -1.370 28.936 30.300 0.010 0.000 2.060 51 R HN 0.275 nan 8.270 nan 0.000 0.503 52 P HA 0.044 nan 4.420 nan 0.000 0.274 52 P C -0.086 177.224 177.300 0.016 0.000 1.237 52 P CA -0.262 62.847 63.100 0.015 0.000 0.793 52 P CB 0.654 32.358 31.700 0.008 0.000 0.977 53 D N -0.221 120.194 120.400 0.023 0.000 2.277 53 D HA 0.137 4.777 4.640 -0.000 0.000 0.208 53 D C 0.693 177.001 176.300 0.013 0.000 0.962 53 D CA 1.124 55.139 54.000 0.026 0.000 0.865 53 D CB 0.259 41.088 40.800 0.049 0.000 0.939 53 D HN 0.493 nan 8.370 nan 0.000 0.510 54 A N -0.143 122.673 122.820 -0.006 0.000 2.612 54 A HA 0.656 4.976 4.320 -0.000 0.000 0.293 54 A C -1.479 176.084 177.584 -0.036 0.000 1.075 54 A CA -0.637 51.385 52.037 -0.024 0.000 0.680 54 A CB 1.275 20.244 19.000 -0.051 0.000 1.279 54 A HN -0.003 nan 8.150 nan 0.000 0.411 55 I N 0.960 121.515 120.570 -0.024 0.000 2.533 55 I HA 0.454 4.623 4.170 -0.000 0.000 0.290 55 I C -0.968 175.137 176.117 -0.020 0.000 1.056 55 I CA -1.058 60.230 61.300 -0.020 0.000 1.057 55 I CB 2.181 40.183 38.000 0.003 0.000 1.240 55 I HN 0.311 nan 8.210 nan 0.000 0.423 56 V N 6.647 126.544 119.914 -0.028 0.000 2.347 56 V HA 0.383 4.503 4.120 -0.000 0.000 0.280 56 V C -0.526 175.579 176.094 0.018 0.000 1.021 56 V CA -0.511 61.779 62.300 -0.017 0.000 0.847 56 V CB 1.633 33.431 31.823 -0.042 0.000 0.990 56 V HN 0.408 nan 8.190 nan 0.000 0.444 57 L N 4.829 126.074 121.223 0.037 0.000 2.415 57 L HA 0.614 4.954 4.340 -0.000 0.000 0.268 57 L C -0.421 176.488 176.870 0.064 0.000 0.984 57 L CA -0.204 54.664 54.840 0.046 0.000 0.853 57 L CB 1.526 43.611 42.059 0.044 0.000 1.215 57 L HN 0.652 nan 8.230 nan 0.000 0.419 58 D N 3.269 123.708 120.400 0.066 0.000 2.423 58 D HA 0.080 4.720 4.640 -0.000 0.000 0.238 58 D C 1.128 177.464 176.300 0.059 0.000 1.142 58 D CA 0.075 54.119 54.000 0.074 0.000 0.884 58 D CB 0.927 41.766 40.800 0.065 0.000 1.199 58 D HN 0.459 nan 8.370 nan 0.000 0.438 59 I N 1.754 122.360 120.570 0.061 0.000 2.385 59 I HA -0.054 4.116 4.170 -0.000 0.000 0.244 59 I C 0.514 176.652 176.117 0.034 0.000 1.089 59 I CA 0.624 61.952 61.300 0.046 0.000 1.410 59 I CB -0.694 37.333 38.000 0.046 0.000 1.117 59 I HN 0.396 nan 8.210 nan 0.000 0.429 60 N N 2.609 121.330 118.700 0.035 0.000 2.469 60 N HA 0.399 5.139 4.740 -0.000 0.000 0.239 60 N C -0.470 175.054 175.510 0.024 0.000 1.053 60 N CA 0.215 53.280 53.050 0.025 0.000 0.937 60 N CB 1.440 39.942 38.487 0.025 0.000 1.163 60 N HN 0.212 nan 8.380 nan 0.000 0.509 61 M N 1.483 121.095 119.600 0.020 0.000 2.593 61 M HA 0.462 4.942 4.480 -0.000 0.000 0.290 61 M C -2.458 173.850 176.300 0.013 0.000 1.244 61 M CA -1.786 53.525 55.300 0.018 0.000 0.857 61 M CB 2.702 35.314 32.600 0.020 0.000 1.738 61 M HN 0.109 nan 8.290 nan 0.000 0.461 62 P HA 0.368 nan 4.420 nan 0.000 0.275 62 P C 0.424 177.729 177.300 0.008 0.000 1.266 62 P CA -0.258 62.847 63.100 0.008 0.000 0.793 62 P CB 0.677 32.381 31.700 0.008 0.000 1.074 63 V N -3.109 116.808 119.914 0.006 0.000 0.550 63 V HA -0.289 3.831 4.120 -0.000 0.000 0.092 63 V C 0.280 176.377 176.094 0.005 0.000 2.065 63 V CA 2.176 64.480 62.300 0.006 0.000 3.496 63 V CB -1.875 29.952 31.823 0.006 0.000 0.788 63 V HN 0.552 nan 8.190 nan 0.000 0.820 64 L N 1.736 122.963 121.223 0.007 0.000 2.516 64 L HA 0.668 5.008 4.340 -0.000 0.000 0.267 64 L C -0.448 176.428 176.870 0.009 0.000 0.957 64 L CA -0.006 54.839 54.840 0.007 0.000 0.860 64 L CB 1.528 43.591 42.059 0.006 0.000 1.265 64 L HN 0.635 nan 8.230 nan 0.000 0.403 65 D N 2.215 122.620 120.400 0.009 0.000 2.414 65 D HA 0.284 4.924 4.640 -0.000 0.000 0.251 65 D C 1.193 177.501 176.300 0.015 0.000 1.252 65 D CA 0.203 54.210 54.000 0.012 0.000 0.999 65 D CB 0.640 41.446 40.800 0.010 0.000 1.093 65 D HN 0.531 nan 8.370 nan 0.000 0.515 66 G N -0.989 107.823 108.800 0.020 0.000 2.443 66 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.219 66 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.219 66 G C 1.477 176.389 174.900 0.021 0.000 1.131 66 G CA 0.663 45.779 45.100 0.026 0.000 0.775 66 G HN 0.337 nan 8.290 nan 0.000 0.547 67 V N 1.074 120.996 119.914 0.012 0.000 2.358 67 V HA -0.164 3.956 4.120 -0.000 0.000 0.246 67 V C 3.080 179.174 176.094 0.000 0.000 1.047 67 V CA 2.190 64.492 62.300 0.003 0.000 1.035 67 V CB -0.452 31.366 31.823 -0.008 0.000 0.658 67 V HN 0.354 nan 8.190 nan 0.000 0.452 68 S N -0.244 115.457 115.700 0.001 0.000 2.382 68 S HA -0.151 4.319 4.470 -0.000 0.000 0.228 68 S C 2.005 176.607 174.600 0.004 0.000 1.027 68 S CA 1.374 59.574 58.200 0.000 0.000 0.991 68 S CB -0.152 63.048 63.200 0.001 0.000 0.823 68 S HN 0.374 nan 8.310 nan 0.000 0.469 69 V N 1.297 121.216 119.914 0.009 0.000 2.295 69 V HA -0.127 3.993 4.120 -0.000 0.000 0.246 69 V C 2.309 178.410 176.094 0.012 0.000 1.049 69 V CA 1.395 63.702 62.300 0.011 0.000 1.024 69 V CB -0.633 31.200 31.823 0.016 0.000 0.648 69 V HN 0.330 nan 8.190 nan 0.000 0.447 70 V N -0.259 119.665 119.914 0.016 0.000 2.295 70 V HA -0.271 3.849 4.120 -0.000 0.000 0.246 70 V C 2.595 178.695 176.094 0.009 0.000 1.049 70 V CA 2.649 64.960 62.300 0.019 0.000 1.024 70 V CB -0.920 30.919 31.823 0.026 0.000 0.648 70 V HN 0.610 nan 8.190 nan 0.000 0.447 71 T N 0.295 114.849 114.554 0.001 0.000 2.759 71 T HA -0.205 4.145 4.350 -0.000 0.000 0.269 71 T C 1.977 176.675 174.700 -0.003 0.000 1.042 71 T CA 1.719 63.816 62.100 -0.006 0.000 1.140 71 T CB -0.377 68.485 68.868 -0.011 0.000 0.864 71 T HN 0.584 nan 8.240 nan 0.000 0.455 72 A N 0.994 123.813 122.820 -0.000 0.000 1.872 72 A HA 0.106 4.426 4.320 -0.000 0.000 0.214 72 A C 2.300 179.884 177.584 0.001 0.000 1.187 72 A CA 0.939 52.975 52.037 -0.000 0.000 0.614 72 A CB -0.768 18.232 19.000 0.001 0.000 0.826 72 A HN 0.449 nan 8.150 nan 0.000 0.442 73 L N -0.709 120.516 121.223 0.004 0.000 1.990 73 L HA -0.236 4.104 4.340 -0.000 0.000 0.213 73 L C 2.844 179.716 176.870 0.002 0.000 1.072 73 L CA 1.397 56.240 54.840 0.005 0.000 0.755 73 L CB -0.531 41.534 42.059 0.010 0.000 0.889 73 L HN 0.260 nan 8.230 nan 0.000 0.432 74 R N 0.185 120.687 120.500 0.003 0.000 2.092 74 R HA -0.034 4.306 4.340 -0.000 0.000 0.231 74 R C 2.285 178.581 176.300 -0.006 0.000 1.119 74 R CA 1.320 57.420 56.100 -0.000 0.000 0.970 74 R CB -1.264 29.038 30.300 0.003 0.000 0.864 74 R HN 0.361 nan 8.270 nan 0.000 0.440 75 A N 0.871 123.687 122.820 -0.007 0.000 1.978 75 A HA -0.108 4.212 4.320 -0.000 0.000 0.220 75 A C 1.995 179.573 177.584 -0.010 0.000 1.170 75 A CA 1.415 53.446 52.037 -0.009 0.000 0.636 75 A CB -0.422 18.573 19.000 -0.009 0.000 0.810 75 A HN 0.231 nan 8.150 nan 0.000 0.448 76 M N -0.691 118.904 119.600 -0.007 0.000 2.628 76 M HA 0.041 4.521 4.480 -0.000 0.000 0.232 76 M C -0.295 176.000 176.300 -0.010 0.000 1.128 76 M CA 0.255 55.551 55.300 -0.008 0.000 1.040 76 M CB 0.012 32.609 32.600 -0.005 0.000 1.608 76 M HN 0.248 nan 8.290 nan 0.000 0.507 77 D N 0.843 121.236 120.400 -0.012 0.000 2.870 77 D HA -0.174 4.466 4.640 -0.000 0.000 0.228 77 D C -0.408 175.884 176.300 -0.013 0.000 1.147 77 D CA 0.722 54.712 54.000 -0.016 0.000 0.757 77 D CB -1.401 39.386 40.800 -0.021 0.000 1.091 77 D HN 0.356 nan 8.370 nan 0.000 0.429 78 N N 1.278 119.973 118.700 -0.008 0.000 2.462 78 N HA 0.152 4.892 4.740 -0.000 0.000 0.242 78 N C 0.106 175.615 175.510 -0.002 0.000 1.010 78 N CA -0.411 52.637 53.050 -0.004 0.000 0.939 78 N CB 0.886 39.373 38.487 -0.000 0.000 1.127 78 N HN 0.010 nan 8.380 nan 0.000 0.509 79 D N 2.336 122.733 120.400 -0.004 0.000 2.336 79 D HA -0.025 4.615 4.640 -0.000 0.000 0.228 79 D C 0.457 176.758 176.300 0.002 0.000 1.120 79 D CA -0.358 53.640 54.000 -0.003 0.000 0.839 79 D CB -0.360 40.432 40.800 -0.013 0.000 0.932 79 D HN 0.146 nan 8.370 nan 0.000 0.509 80 V N 1.338 121.255 119.914 0.005 0.000 2.681 80 V HA 0.026 4.146 4.120 -0.000 0.000 0.306 80 V C -2.114 173.989 176.094 0.014 0.000 1.077 80 V CA -0.879 61.426 62.300 0.009 0.000 1.224 80 V CB 0.372 32.201 31.823 0.009 0.000 0.879 80 V HN 0.064 nan 8.190 nan 0.000 0.494 81 P HA 0.174 nan 4.420 nan 0.000 0.265 81 P C -1.150 176.168 177.300 0.031 0.000 1.193 81 P CA 0.232 63.346 63.100 0.023 0.000 0.765 81 P CB 0.551 32.265 31.700 0.022 0.000 0.823 82 V N 3.900 123.846 119.914 0.054 0.000 2.531 82 V HA 0.287 4.407 4.120 -0.000 0.000 0.301 82 V C -0.312 175.839 176.094 0.095 0.000 1.034 82 V CA -0.487 61.849 62.300 0.061 0.000 0.865 82 V CB 2.101 33.964 31.823 0.066 0.000 0.995 82 V HN 0.648 nan 8.190 nan 0.000 0.424 83 C N 6.938 126.281 119.300 0.071 0.000 2.281 83 C HA 0.736 5.196 4.460 -0.000 0.000 0.323 83 C C 0.226 175.265 174.990 0.083 0.000 1.270 83 C CA -0.564 58.508 59.018 0.089 0.000 1.559 83 C CB 0.061 27.816 27.740 0.025 0.000 2.239 83 C HN 0.871 nan 8.230 nan 0.000 0.488 84 V N 6.497 126.493 119.914 0.137 0.000 2.583 84 V HA 0.561 4.681 4.120 -0.000 0.000 0.287 84 V C -0.240 175.938 176.094 0.141 0.000 1.051 84 V CA -0.283 62.095 62.300 0.130 0.000 1.010 84 V CB 0.885 32.790 31.823 0.137 0.000 0.988 84 V HN 0.767 nan 8.190 nan 0.000 0.478 85 L N 5.103 126.402 121.223 0.126 0.000 2.325 85 L HA 0.831 5.171 4.340 -0.000 0.000 0.278 85 L C 0.278 177.245 176.870 0.162 0.000 1.023 85 L CA -0.213 54.727 54.840 0.165 0.000 0.811 85 L CB 1.874 44.057 42.059 0.207 0.000 1.249 85 L HN 1.057 nan 8.230 nan 0.000 0.431 86 S N 1.093 116.904 115.700 0.185 0.000 2.579 86 S HA 0.796 5.266 4.470 -0.000 0.000 0.272 86 S C -0.495 174.189 174.600 0.140 0.000 1.141 86 S CA -0.740 57.542 58.200 0.137 0.000 0.843 86 S CB 1.749 65.011 63.200 0.104 0.000 1.122 86 S HN 0.780 nan 8.310 nan 0.000 0.468 87 A N 1.762 124.639 122.820 0.095 0.000 2.492 87 A HA 0.397 4.717 4.320 -0.000 0.000 0.236 87 A C 1.381 179.015 177.584 0.083 0.000 1.078 87 A CA -0.115 51.969 52.037 0.078 0.000 0.773 87 A CB -0.171 18.858 19.000 0.048 0.000 1.023 87 A HN 0.979 nan 8.150 nan 0.000 0.504 88 R N 0.319 120.865 120.500 0.076 0.000 2.094 88 R HA -0.123 4.217 4.340 -0.000 0.000 0.239 88 R C 2.309 178.643 176.300 0.056 0.000 1.137 88 R CA 2.055 58.201 56.100 0.076 0.000 0.943 88 R CB -0.312 30.026 30.300 0.062 0.000 0.850 88 R HN 0.742 nan 8.270 nan 0.000 0.433 89 S N -0.215 115.509 115.700 0.040 0.000 2.453 89 S HA -0.042 4.428 4.470 -0.000 0.000 0.231 89 S C 1.185 175.797 174.600 0.020 0.000 1.005 89 S CA 0.444 58.660 58.200 0.027 0.000 0.949 89 S CB 0.151 63.364 63.200 0.021 0.000 0.774 89 S HN 0.173 nan 8.310 nan 0.000 0.510 90 S N 1.868 117.583 115.700 0.026 0.000 3.544 90 S HA 0.125 4.595 4.470 -0.000 0.000 0.227 90 S C 1.256 175.859 174.600 0.005 0.000 1.387 90 S CA -0.337 57.873 58.200 0.018 0.000 1.182 90 S CB -0.771 62.445 63.200 0.026 0.000 1.243 90 S HN 0.201 nan 8.310 nan 0.000 0.467 91 V N 1.411 121.323 119.914 -0.005 0.000 2.237 91 V HA -0.098 4.022 4.120 -0.000 0.000 0.245 91 V C 1.389 177.457 176.094 -0.043 0.000 1.046 91 V CA 1.744 64.026 62.300 -0.031 0.000 1.007 91 V CB -0.492 31.316 31.823 -0.026 0.000 0.638 91 V HN 0.820 nan 8.190 nan 0.000 0.445 92 D N -0.638 119.746 120.400 -0.027 0.000 2.563 92 D HA 0.234 4.874 4.640 -0.000 0.000 0.222 92 D C 0.175 176.460 176.300 -0.024 0.000 1.145 92 D CA 0.262 54.246 54.000 -0.025 0.000 1.001 92 D CB 1.068 41.858 40.800 -0.017 0.000 1.049 92 D HN 0.458 nan 8.370 nan 0.000 0.515 93 D N 1.636 122.017 120.400 -0.032 0.000 1.298 93 D HA -0.187 4.453 4.640 -0.000 0.000 0.778 93 D C 1.611 177.895 176.300 -0.027 0.000 0.730 93 D CA 1.033 55.018 54.000 -0.024 0.000 0.714 93 D CB -0.694 40.099 40.800 -0.011 0.000 3.060 93 D HN 0.310 nan 8.370 nan 0.000 0.233 94 R N 1.856 122.335 120.500 -0.035 0.000 2.096 94 R HA 0.004 4.344 4.340 -0.000 0.000 0.235 94 R C 1.871 178.119 176.300 -0.087 0.000 1.127 94 R CA 1.980 58.051 56.100 -0.049 0.000 0.968 94 R CB -0.755 29.497 30.300 -0.080 0.000 0.861 94 R HN 0.177 nan 8.270 nan 0.000 0.440 95 V N 1.831 121.686 119.914 -0.099 0.000 2.392 95 V HA -0.252 3.868 4.120 -0.000 0.000 0.249 95 V C 2.763 178.804 176.094 -0.088 0.000 1.059 95 V CA 1.963 64.228 62.300 -0.057 0.000 1.051 95 V CB -0.733 31.085 31.823 -0.009 0.000 0.658 95 V HN 0.621 nan 8.190 nan 0.000 0.455 96 A N 0.294 123.067 122.820 -0.078 0.000 1.940 96 A HA -0.138 4.182 4.320 -0.000 0.000 0.219 96 A C 2.404 179.935 177.584 -0.088 0.000 1.176 96 A CA 2.042 54.023 52.037 -0.092 0.000 0.631 96 A CB -1.138 17.828 19.000 -0.057 0.000 0.814 96 A HN 0.544 nan 8.150 nan 0.000 0.446 97 G N -0.379 108.394 108.800 -0.045 0.000 2.402 97 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.216 97 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.216 97 G C 1.553 176.455 174.900 0.003 0.000 1.162 97 G CA 0.938 46.034 45.100 -0.005 0.000 0.777 97 G HN 0.430 nan 8.290 nan 0.000 0.539 98 L N 0.014 121.229 121.223 -0.013 0.000 2.005 98 L HA -0.038 4.302 4.340 -0.000 0.000 0.207 98 L C 2.859 179.601 176.870 -0.213 0.000 1.072 98 L CA 1.249 56.090 54.840 0.002 0.000 0.744 98 L CB -0.543 41.514 42.059 -0.003 0.000 0.895 98 L HN 0.253 nan 8.230 nan 0.000 0.433 99 E N 0.224 120.154 120.200 -0.451 0.000 2.118 99 E HA -0.232 4.118 4.350 -0.000 0.000 0.195 99 E C 2.109 178.551 176.600 -0.263 0.000 0.992 99 E CA 1.256 57.302 56.400 -0.590 0.000 0.804 99 E CB -0.103 29.244 29.700 -0.588 0.000 0.741 99 E HN 0.499 nan 8.360 nan 0.000 0.458 100 A N -0.237 122.494 122.820 -0.149 0.000 2.167 100 A HA 0.174 4.494 4.320 -0.000 0.000 0.214 100 A C 1.652 179.221 177.584 -0.024 0.000 1.151 100 A CA 1.107 53.099 52.037 -0.074 0.000 0.735 100 A CB 0.193 19.164 19.000 -0.049 0.000 0.802 100 A HN 0.359 nan 8.150 nan 0.000 0.467 101 G N -2.645 106.160 108.800 0.008 0.000 2.234 101 G HA2 0.278 4.238 3.960 -0.000 0.000 0.153 101 G HA3 0.278 4.238 3.960 -0.000 0.000 0.153 101 G C 0.293 175.272 174.900 0.133 0.000 1.013 101 G CA 0.007 45.152 45.100 0.076 0.000 0.712 101 G HN 1.253 nan 8.290 nan 0.000 0.491 102 A N 0.183 123.098 122.820 0.158 0.000 2.425 102 A HA 0.572 4.892 4.320 -0.000 0.000 0.242 102 A C 1.041 178.817 177.584 0.320 0.000 1.077 102 A CA 0.737 52.893 52.037 0.199 0.000 0.781 102 A CB 0.368 19.483 19.000 0.191 0.000 1.020 102 A HN 0.169 nan 8.150 nan 0.000 0.494 103 D N -0.659 119.893 120.400 0.254 0.000 2.327 103 D HA 0.086 4.726 4.640 -0.000 0.000 0.205 103 D C -0.335 176.208 176.300 0.405 0.000 0.989 103 D CA 0.840 54.977 54.000 0.227 0.000 0.873 103 D CB 0.476 41.329 40.800 0.089 0.000 0.955 103 D HN 0.605 nan 8.370 nan 0.000 0.515 104 D N -1.210 119.444 120.400 0.424 0.000 2.692 104 D HA 0.202 4.842 4.640 -0.000 0.000 0.290 104 D C -1.564 174.975 176.300 0.399 0.000 1.281 104 D CA -0.691 53.583 54.000 0.456 0.000 0.804 104 D CB 1.340 42.367 40.800 0.378 0.000 1.331 104 D HN -0.045 nan 8.370 nan 0.000 0.432 105 Y N -0.611 119.793 120.300 0.172 0.000 2.609 105 Y HA 0.795 5.345 4.550 0.000 0.000 0.342 105 Y C -1.866 174.056 175.900 0.038 0.000 1.058 105 Y CA -1.122 57.038 58.100 0.100 0.000 1.055 105 Y CB 1.622 40.147 38.460 0.109 0.000 1.292 105 Y HN 0.377 nan 8.280 nan 0.000 0.476 106 L N 2.943 124.164 121.223 -0.004 0.000 2.493 106 L HA 0.587 4.927 4.340 -0.000 0.000 0.265 106 L C -1.529 175.411 176.870 0.116 0.000 0.954 106 L CA -1.120 53.625 54.840 -0.158 0.000 0.844 106 L CB 2.304 44.105 42.059 -0.429 0.000 1.302 106 L HN 0.730 nan 8.230 nan 0.000 0.405 107 V N 4.071 124.099 119.914 0.190 0.000 2.546 107 V HA 0.288 4.407 4.120 -0.000 0.000 0.284 107 V C 0.176 176.487 176.094 0.361 0.000 1.050 107 V CA -0.623 61.842 62.300 0.274 0.000 0.981 107 V CB 1.572 33.541 31.823 0.243 0.000 0.990 107 V HN 0.670 nan 8.190 nan 0.000 0.474 108 K N 5.991 126.573 120.400 0.305 0.000 2.185 108 K HA 0.367 4.686 4.320 -0.000 0.000 0.271 108 K C -2.389 174.264 176.600 0.088 0.000 1.013 108 K CA -1.368 55.027 56.287 0.181 0.000 0.943 108 K CB 0.611 33.164 32.500 0.087 0.000 0.998 108 K HN 0.461 nan 8.250 nan 0.000 0.468 109 P HA 0.094 nan 4.420 nan 0.000 0.275 109 P C -1.116 176.177 177.300 -0.011 0.000 1.228 109 P CA -0.193 62.843 63.100 -0.108 0.000 0.786 109 P CB 0.374 32.017 31.700 -0.096 0.000 0.927 110 F N 0.357 120.311 119.950 0.008 0.000 2.620 110 F HA 0.643 5.170 4.527 -0.000 0.000 0.320 110 F C -0.719 175.075 175.800 -0.009 0.000 1.069 110 F CA -1.795 56.204 58.000 -0.001 0.000 0.953 110 F CB 0.590 39.586 39.000 -0.007 0.000 1.322 110 F HN 0.127 nan 8.300 nan 0.000 0.479 111 V N 3.452 123.517 119.914 0.251 0.000 2.686 111 V HA 0.143 4.263 4.120 -0.000 0.000 0.295 111 V C 0.935 177.191 176.094 0.270 0.000 1.057 111 V CA -0.359 62.033 62.300 0.154 0.000 1.012 111 V CB 1.444 33.311 31.823 0.074 0.000 1.006 111 V HN 0.973 nan 8.190 nan 0.000 0.477 112 L N 6.456 127.786 121.223 0.178 0.000 2.043 112 L HA -0.081 4.259 4.340 -0.000 0.000 0.212 112 L C 2.380 179.293 176.870 0.071 0.000 1.075 112 L CA 2.852 57.796 54.840 0.173 0.000 0.752 112 L CB -0.988 41.131 42.059 0.100 0.000 0.891 112 L HN 0.864 nan 8.230 nan 0.000 0.432 113 A N -0.803 122.026 122.820 0.016 0.000 1.948 113 A HA -0.293 4.027 4.320 -0.000 0.000 0.220 113 A C 2.115 179.600 177.584 -0.166 0.000 1.177 113 A CA 2.062 54.057 52.037 -0.070 0.000 0.636 113 A CB -0.692 18.266 19.000 -0.070 0.000 0.815 113 A HN 0.668 nan 8.150 nan 0.000 0.449 114 E N -1.001 119.130 120.200 -0.115 0.000 2.118 114 E HA -0.196 4.154 4.350 -0.000 0.000 0.195 114 E C 1.923 178.342 176.600 -0.301 0.000 0.992 114 E CA 1.266 57.546 56.400 -0.201 0.000 0.804 114 E CB -0.244 29.401 29.700 -0.092 0.000 0.741 114 E HN 0.544 nan 8.360 nan 0.000 0.458 115 L N 0.466 121.529 121.223 -0.267 0.000 2.068 115 L HA -0.100 4.240 4.340 -0.000 0.000 0.204 115 L C 2.224 178.962 176.870 -0.220 0.000 1.076 115 L CA 1.218 55.873 54.840 -0.309 0.000 0.753 115 L CB -0.337 41.563 42.059 -0.264 0.000 0.910 115 L HN -0.070 nan 8.230 nan 0.000 0.439 116 V N 0.432 120.264 119.914 -0.137 0.000 2.282 116 V HA -0.347 3.773 4.120 -0.000 0.000 0.249 116 V C 2.827 178.835 176.094 -0.143 0.000 1.057 116 V CA 1.819 64.087 62.300 -0.054 0.000 1.032 116 V CB -1.486 30.367 31.823 0.050 0.000 0.645 116 V HN 0.611 nan 8.190 nan 0.000 0.447 117 A N -0.157 122.446 122.820 -0.362 0.000 1.883 117 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 117 A C 2.363 179.665 177.584 -0.469 0.000 1.186 117 A CA 2.060 53.697 52.037 -0.667 0.000 0.624 117 A CB -0.532 17.535 19.000 -1.553 0.000 0.822 117 A HN 0.521 nan 8.150 nan 0.000 0.444 118 R N -0.918 119.363 120.500 -0.365 0.000 2.115 118 R HA -0.028 4.312 4.340 -0.000 0.000 0.230 118 R C 1.950 178.234 176.300 -0.027 0.000 1.111 118 R CA 1.197 57.234 56.100 -0.105 0.000 0.976 118 R CB -0.366 29.879 30.300 -0.091 0.000 0.870 118 R HN 0.399 nan 8.270 nan 0.000 0.445 119 V N 1.283 121.134 119.914 -0.106 0.000 2.379 119 V HA -0.208 3.912 4.120 -0.000 0.000 0.245 119 V C 1.942 178.039 176.094 0.005 0.000 1.044 119 V CA 1.626 63.856 62.300 -0.116 0.000 1.036 119 V CB -0.267 31.344 31.823 -0.352 0.000 0.664 119 V HN 0.281 nan 8.190 nan 0.000 0.453 120 K N 0.320 120.764 120.400 0.074 0.000 2.209 120 K HA -0.089 4.231 4.320 -0.000 0.000 0.204 120 K C 2.231 178.911 176.600 0.133 0.000 1.048 120 K CA 1.325 57.697 56.287 0.142 0.000 0.940 120 K CB -0.306 32.271 32.500 0.129 0.000 0.729 120 K HN 0.484 nan 8.250 nan 0.000 0.451 121 A N 1.794 124.708 122.820 0.156 0.000 1.855 121 A HA -0.104 4.216 4.320 -0.000 0.000 0.215 121 A C 2.131 179.834 177.584 0.199 0.000 1.191 121 A CA 0.959 53.147 52.037 0.250 0.000 0.613 121 A CB -0.692 18.577 19.000 0.449 0.000 0.829 121 A HN 0.134 nan 8.150 nan 0.000 0.442 122 L N -0.585 120.740 121.223 0.170 0.000 2.034 122 L HA -0.294 4.046 4.340 -0.000 0.000 0.217 122 L C 2.609 179.522 176.870 0.073 0.000 1.077 122 L CA 1.720 56.625 54.840 0.109 0.000 0.769 122 L CB -0.648 41.454 42.059 0.073 0.000 0.890 122 L HN 0.420 nan 8.230 nan 0.000 0.435 123 L N -1.266 120.004 121.223 0.079 0.000 2.109 123 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 123 L C 2.716 179.627 176.870 0.069 0.000 1.086 123 L CA 0.848 55.733 54.840 0.074 0.000 0.760 123 L CB -0.460 41.661 42.059 0.103 0.000 0.910 123 L HN 0.187 nan 8.230 nan 0.000 0.437 124 R N -0.069 120.482 120.500 0.085 0.000 2.120 124 R HA -0.089 4.251 4.340 -0.000 0.000 0.234 124 R C 1.467 177.798 176.300 0.052 0.000 1.123 124 R CA 1.085 57.231 56.100 0.076 0.000 0.975 124 R CB 0.188 30.551 30.300 0.105 0.000 0.866 124 R HN 0.145 nan 8.270 nan 0.000 0.446 125 R N -0.857 119.670 120.500 0.044 0.000 2.543 125 R HA 0.141 4.481 4.340 -0.000 0.000 0.323 125 R C -0.215 176.072 176.300 -0.022 0.000 1.002 125 R CA 0.108 56.208 56.100 -0.001 0.000 1.106 125 R CB 0.481 30.762 30.300 -0.032 0.000 1.280 125 R HN 0.047 nan 8.270 nan 0.000 0.549 126 R N 1.088 121.589 120.500 0.001 0.000 2.489 126 R HA 0.390 4.730 4.340 -0.000 0.000 0.287 126 R C 0.723 177.019 176.300 -0.008 0.000 1.053 126 R CA 0.421 56.519 56.100 -0.003 0.000 1.036 126 R CB -1.057 29.251 30.300 0.013 0.000 0.966 126 R HN 0.365 nan 8.270 nan 0.000 0.432 127 G N 1.659 110.449 108.800 -0.016 0.000 2.329 127 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.204 127 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.204 127 G C 0.651 175.543 174.900 -0.012 0.000 0.435 127 G CA 0.556 45.647 45.100 -0.015 0.000 0.977 127 G HN 1.268 nan 8.290 nan 0.000 0.366 128 S N 0.990 116.681 115.700 -0.015 0.000 3.064 128 S HA 0.522 4.992 4.470 -0.000 0.000 0.170 128 S C 1.923 176.518 174.600 -0.007 0.000 0.713 128 S CA 1.215 59.403 58.200 -0.021 0.000 0.891 128 S CB -0.403 62.761 63.200 -0.059 0.000 0.772 128 S HN 2.003 nan 8.310 nan 0.000 0.701 129 T N 1.721 116.274 114.554 -0.002 0.000 2.897 129 T HA 0.220 4.570 4.350 -0.000 0.000 0.304 129 T C 0.125 174.827 174.700 0.003 0.000 1.051 129 T CA 0.199 62.294 62.100 -0.008 0.000 1.132 129 T CB 0.252 69.117 68.868 -0.004 0.000 1.066 129 T HN 0.605 nan 8.240 nan 0.000 0.518 130 A N 3.848 126.670 122.820 0.004 0.000 3.037 130 A HA 0.533 4.853 4.320 -0.000 0.000 0.272 130 A C 0.974 178.575 177.584 0.029 0.000 1.723 130 A CA -0.199 51.851 52.037 0.021 0.000 1.413 130 A CB -1.151 17.868 19.000 0.032 0.000 1.112 130 A HN 1.325 nan 8.150 nan 0.000 0.606 131 T N -2.886 111.674 114.554 0.010 0.000 2.894 131 T HA 0.574 4.924 4.350 -0.000 0.000 0.309 131 T C 0.405 175.097 174.700 -0.013 0.000 1.208 131 T CA 0.147 62.241 62.100 -0.010 0.000 1.016 131 T CB 1.596 70.458 68.868 -0.010 0.000 1.192 131 T HN 0.739 nan 8.240 nan 0.000 0.491 132 S N 0.127 115.808 115.700 -0.031 0.000 2.589 132 S HA 0.295 4.765 4.470 -0.000 0.000 0.235 132 S C 0.705 175.293 174.600 -0.021 0.000 1.051 132 S CA -0.311 57.876 58.200 -0.022 0.000 0.978 132 S CB 0.017 63.200 63.200 -0.029 0.000 0.929 132 S HN 0.680 nan 8.310 nan 0.000 0.523 133 S N 2.308 117.991 115.700 -0.028 0.000 2.552 133 S HA 0.249 4.719 4.470 -0.000 0.000 0.289 133 S C 0.969 175.569 174.600 -0.001 0.000 1.304 133 S CA 0.248 58.436 58.200 -0.019 0.000 1.063 133 S CB 1.122 64.307 63.200 -0.025 0.000 0.848 133 S HN 0.558 nan 8.310 nan 0.000 0.499 134 S N 1.858 117.558 115.700 0.000 0.000 2.499 134 S HA 0.099 4.569 4.470 -0.000 0.000 0.225 134 S C 0.574 175.180 174.600 0.011 0.000 1.050 134 S CA -0.217 57.987 58.200 0.007 0.000 0.928 134 S CB 0.005 63.207 63.200 0.003 0.000 0.803 134 S HN 0.832 nan 8.310 nan 0.000 0.506 135 E N 1.184 121.389 120.200 0.007 0.000 2.318 135 E HA 0.248 4.598 4.350 -0.000 0.000 0.265 135 E C -0.847 175.763 176.600 0.016 0.000 1.069 135 E CA -0.380 56.026 56.400 0.010 0.000 0.893 135 E CB 0.861 30.563 29.700 0.005 0.000 1.076 135 E HN 0.104 nan 8.360 nan 0.000 0.414 136 T N 3.281 117.848 114.554 0.021 0.000 2.930 136 T HA 0.204 4.554 4.350 -0.000 0.000 0.306 136 T C 0.169 174.882 174.700 0.022 0.000 1.045 136 T CA 0.108 62.226 62.100 0.030 0.000 1.134 136 T CB 0.084 68.970 68.868 0.030 0.000 0.961 136 T HN 0.315 nan 8.240 nan 0.000 0.545 137 I N 2.625 123.209 120.570 0.023 0.000 2.377 137 I HA 0.272 4.442 4.170 -0.000 0.000 0.293 137 I C 0.501 176.627 176.117 0.015 0.000 0.987 137 I CA -0.575 60.732 61.300 0.012 0.000 1.185 137 I CB 1.643 39.644 38.000 0.001 0.000 1.341 137 I HN 0.493 nan 8.210 nan 0.000 0.455 138 T N 5.709 120.271 114.554 0.013 0.000 2.794 138 T HA 0.499 4.849 4.350 -0.000 0.000 0.280 138 T C -0.321 174.389 174.700 0.017 0.000 0.987 138 T CA -0.440 61.670 62.100 0.016 0.000 0.993 138 T CB 1.597 70.475 68.868 0.015 0.000 0.939 138 T HN 0.240 nan 8.240 nan 0.000 0.449 139 V N 3.443 123.369 119.914 0.020 0.000 2.385 139 V HA 0.610 4.730 4.120 -0.000 0.000 0.277 139 V C 0.987 177.098 176.094 0.028 0.000 1.012 139 V CA -0.131 62.185 62.300 0.026 0.000 0.832 139 V CB 0.357 32.197 31.823 0.029 0.000 1.028 139 V HN 1.235 nan 8.190 nan 0.000 0.436 140 G N 6.992 115.809 108.800 0.028 0.000 2.629 140 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.313 140 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.313 140 G C -0.745 174.168 174.900 0.022 0.000 1.217 140 G CA 0.597 45.713 45.100 0.026 0.000 0.994 140 G HN 0.610 nan 8.290 nan 0.000 0.549 141 P HA 0.317 nan 4.420 nan 0.000 0.255 141 P C 0.381 177.693 177.300 0.020 0.000 1.248 141 P CA 0.250 63.361 63.100 0.019 0.000 0.807 141 P CB 0.144 31.854 31.700 0.017 0.000 1.150 142 L N 0.549 121.784 121.223 0.020 0.000 2.289 142 L HA 0.394 4.734 4.340 -0.000 0.000 0.285 142 L C -0.327 176.557 176.870 0.024 0.000 1.049 142 L CA -0.292 54.561 54.840 0.022 0.000 0.804 142 L CB 0.829 42.898 42.059 0.016 0.000 1.195 142 L HN -0.203 nan 8.230 nan 0.000 0.428 143 E N 4.241 124.461 120.200 0.033 0.000 2.176 143 E HA 0.450 4.800 4.350 -0.000 0.000 0.267 143 E C -1.336 175.300 176.600 0.059 0.000 0.893 143 E CA -0.789 55.634 56.400 0.039 0.000 0.761 143 E CB 2.284 32.007 29.700 0.038 0.000 1.133 143 E HN 0.423 nan 8.360 nan 0.000 0.409 144 V N 3.145 123.090 119.914 0.052 0.000 2.334 144 V HA 0.109 4.229 4.120 -0.000 0.000 0.281 144 V C -0.473 175.693 176.094 0.121 0.000 1.016 144 V CA -0.693 61.655 62.300 0.079 0.000 0.832 144 V CB 1.313 33.122 31.823 -0.023 0.000 0.999 144 V HN 0.606 nan 8.190 nan 0.000 0.439 145 D N 4.458 124.978 120.400 0.200 0.000 2.456 145 D HA 0.360 5.000 4.640 -0.000 0.000 0.219 145 D C 0.886 177.351 176.300 0.274 0.000 1.126 145 D CA -0.189 53.908 54.000 0.161 0.000 0.890 145 D CB 0.977 41.831 40.800 0.090 0.000 1.025 145 D HN 0.411 nan 8.370 nan 0.000 0.511 146 I N 4.554 125.263 120.570 0.231 0.000 2.113 146 I HA -0.133 4.037 4.170 -0.000 0.000 0.238 146 I C -0.660 175.553 176.117 0.159 0.000 1.070 146 I CA 0.704 62.173 61.300 0.283 0.000 1.332 146 I CB -0.977 37.117 38.000 0.156 0.000 1.044 146 I HN 0.377 nan 8.210 nan 0.000 0.402 147 P HA -0.168 nan 4.420 nan 0.000 0.215 147 P C 1.361 178.650 177.300 -0.018 0.000 1.157 147 P CA 1.801 64.915 63.100 0.023 0.000 0.874 147 P CB -0.200 31.510 31.700 0.017 0.000 0.790 148 G N -1.322 107.464 108.800 -0.022 0.000 2.985 148 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.209 148 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.209 148 G C 0.166 174.961 174.900 -0.174 0.000 1.165 148 G CA -0.240 44.818 45.100 -0.069 0.000 0.776 148 G HN 0.035 nan 8.290 nan 0.000 0.541 149 R N -0.339 119.993 120.500 -0.281 0.000 3.251 149 R HA -0.176 4.163 4.340 -0.000 0.000 0.249 149 R C 0.013 175.786 176.300 -0.879 0.000 0.949 149 R CA 0.973 56.532 56.100 -0.902 0.000 0.645 149 R CB -1.865 28.012 30.300 -0.705 0.000 1.065 149 R HN 0.655 nan 8.270 nan 0.000 0.452 150 R N -0.110 120.162 120.500 -0.380 0.000 2.538 150 R HA 0.621 4.961 4.340 -0.000 0.000 0.292 150 R C -1.344 175.088 176.300 0.220 0.000 1.008 150 R CA -0.076 55.980 56.100 -0.074 0.000 0.896 150 R CB 1.926 32.199 30.300 -0.045 0.000 1.187 150 R HN 0.190 nan 8.270 nan 0.000 0.440 151 A N 4.783 127.758 122.820 0.257 0.000 2.342 151 A HA 0.702 5.022 4.320 -0.000 0.000 0.323 151 A C -0.811 176.841 177.584 0.113 0.000 1.125 151 A CA -0.825 51.349 52.037 0.228 0.000 0.785 151 A CB 1.211 20.362 19.000 0.252 0.000 1.221 151 A HN 0.827 nan 8.150 nan 0.000 0.463 152 R N 1.059 121.606 120.500 0.079 0.000 2.628 152 R HA 0.588 4.928 4.340 -0.000 0.000 0.288 152 R C -1.709 174.614 176.300 0.038 0.000 0.980 152 R CA -0.681 55.449 56.100 0.049 0.000 0.891 152 R CB 2.520 32.843 30.300 0.038 0.000 1.188 152 R HN 0.451 nan 8.270 nan 0.000 0.450 153 V N 3.082 123.014 119.914 0.030 0.000 2.409 153 V HA 0.183 4.303 4.120 -0.000 0.000 0.291 153 V C 0.157 176.262 176.094 0.019 0.000 1.020 153 V CA -0.798 61.516 62.300 0.023 0.000 0.848 153 V CB 1.260 33.095 31.823 0.020 0.000 0.990 153 V HN 0.913 nan 8.190 nan 0.000 0.430 154 N N 4.168 122.878 118.700 0.018 0.000 2.714 154 N HA -0.236 4.504 4.740 -0.000 0.000 0.252 154 N C 1.119 176.638 175.510 0.014 0.000 1.014 154 N CA 0.777 53.836 53.050 0.015 0.000 0.735 154 N CB -0.745 37.749 38.487 0.013 0.000 0.924 154 N HN 1.375 nan 8.380 nan 0.000 0.540 155 G N -2.618 106.191 108.800 0.016 0.000 2.205 155 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.261 155 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.261 155 G C 0.089 174.998 174.900 0.014 0.000 0.980 155 G CA 0.268 45.377 45.100 0.014 0.000 0.632 155 G HN 0.429 nan 8.290 nan 0.000 0.533 156 V N 2.405 122.329 119.914 0.015 0.000 2.398 156 V HA 0.373 4.493 4.120 -0.000 0.000 0.286 156 V C 0.017 176.123 176.094 0.020 0.000 1.026 156 V CA -1.222 61.087 62.300 0.014 0.000 0.868 156 V CB 1.625 33.455 31.823 0.012 0.000 0.982 156 V HN 0.285 nan 8.190 nan 0.000 0.443 157 D N 3.371 123.782 120.400 0.018 0.000 2.455 157 D HA 0.109 4.749 4.640 -0.000 0.000 0.241 157 D C -0.174 176.143 176.300 0.028 0.000 1.138 157 D CA 0.209 54.223 54.000 0.024 0.000 0.877 157 D CB 1.828 42.636 40.800 0.013 0.000 1.187 157 D HN 0.242 nan 8.370 nan 0.000 0.451 158 V N 2.781 122.722 119.914 0.045 0.000 2.364 158 V HA 0.005 4.125 4.120 -0.000 0.000 0.272 158 V C 0.356 176.485 176.094 0.058 0.000 1.036 158 V CA -0.727 61.603 62.300 0.050 0.000 0.880 158 V CB 1.389 33.249 31.823 0.062 0.000 0.991 158 V HN 0.397 nan 8.190 nan 0.000 0.460 159 D N 5.807 126.230 120.400 0.038 0.000 2.344 159 D HA 0.331 4.971 4.640 -0.000 0.000 0.253 159 D C -0.530 175.799 176.300 0.048 0.000 1.255 159 D CA 0.309 54.327 54.000 0.030 0.000 0.894 159 D CB 0.244 41.049 40.800 0.010 0.000 1.067 159 D HN 0.407 nan 8.370 nan 0.000 0.492 160 L N 2.533 123.801 121.223 0.074 0.000 2.362 160 L HA 0.424 4.764 4.340 -0.000 0.000 0.271 160 L C 1.078 178.008 176.870 0.100 0.000 1.002 160 L CA -1.100 53.807 54.840 0.113 0.000 0.818 160 L CB 1.996 44.178 42.059 0.205 0.000 1.298 160 L HN 0.297 nan 8.230 nan 0.000 0.420 161 T N -2.396 112.225 114.554 0.112 0.000 2.766 161 T HA 0.068 4.418 4.350 -0.000 0.000 0.295 161 T C 1.062 175.838 174.700 0.127 0.000 1.024 161 T CA -0.436 61.728 62.100 0.107 0.000 1.018 161 T CB 1.115 70.069 68.868 0.144 0.000 1.002 161 T HN 0.619 nan 8.240 nan 0.000 0.532 162 K N 0.307 120.755 120.400 0.079 0.000 2.032 162 K HA -0.163 4.157 4.320 -0.000 0.000 0.209 162 K C 2.316 178.935 176.600 0.032 0.000 1.048 162 K CA 1.530 57.847 56.287 0.051 0.000 0.927 162 K CB -0.358 32.146 32.500 0.006 0.000 0.712 162 K HN 0.633 nan 8.250 nan 0.000 0.441 163 R N 1.357 121.849 120.500 -0.014 0.000 2.119 163 R HA -0.010 4.330 4.340 -0.000 0.000 0.222 163 R C 1.936 178.123 176.300 -0.187 0.000 1.088 163 R CA 1.515 57.459 56.100 -0.260 0.000 0.984 163 R CB -0.136 29.871 30.300 -0.489 0.000 0.884 163 R HN 0.306 nan 8.270 nan 0.000 0.447 164 E N -0.914 119.393 120.200 0.179 0.000 2.058 164 E HA -0.208 4.142 4.350 -0.000 0.000 0.194 164 E C 1.572 178.218 176.600 0.076 0.000 0.997 164 E CA 1.520 58.064 56.400 0.241 0.000 0.801 164 E CB -0.275 29.605 29.700 0.299 0.000 0.746 164 E HN 0.279 nan 8.360 nan 0.000 0.450 165 F N 2.038 121.983 119.950 -0.009 0.000 2.134 165 F HA -0.219 4.308 4.527 -0.000 0.000 0.299 165 F C 1.702 177.452 175.800 -0.083 0.000 1.097 165 F CA 1.537 59.516 58.000 -0.034 0.000 1.264 165 F CB 0.038 39.020 39.000 -0.031 0.000 1.001 165 F HN -0.055 nan 8.300 nan 0.000 0.479 166 D N 0.228 120.600 120.400 -0.047 0.000 2.117 166 D HA -0.182 4.458 4.640 -0.000 0.000 0.197 166 D C 2.249 178.382 176.300 -0.279 0.000 0.987 166 D CA 1.259 55.158 54.000 -0.168 0.000 0.829 166 D CB -0.693 39.947 40.800 -0.267 0.000 0.961 166 D HN 0.314 nan 8.370 nan 0.000 0.460 167 L N 0.625 121.661 121.223 -0.312 0.000 2.017 167 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 167 L C 2.110 178.862 176.870 -0.198 0.000 1.073 167 L CA 1.293 55.986 54.840 -0.246 0.000 0.745 167 L CB -0.640 41.315 42.059 -0.173 0.000 0.894 167 L HN -0.006 nan 8.230 nan 0.000 0.432 168 L N -0.219 120.851 121.223 -0.255 0.000 2.083 168 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 168 L C 2.486 179.153 176.870 -0.338 0.000 1.083 168 L CA 2.011 56.684 54.840 -0.278 0.000 0.752 168 L CB -1.118 40.717 42.059 -0.374 0.000 0.899 168 L HN 0.305 nan 8.230 nan 0.000 0.433 169 A N -1.304 121.214 122.820 -0.503 0.000 1.902 169 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 169 A C 2.284 179.781 177.584 -0.144 0.000 1.181 169 A CA 1.917 53.726 52.037 -0.380 0.000 0.623 169 A CB -1.058 17.727 19.000 -0.359 0.000 0.818 169 A HN 0.277 nan 8.150 nan 0.000 0.443 170 V N 0.020 119.872 119.914 -0.104 0.000 2.343 170 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 170 V C 2.543 178.708 176.094 0.118 0.000 1.051 170 V CA 1.895 64.213 62.300 0.030 0.000 1.036 170 V CB -0.635 31.179 31.823 -0.015 0.000 0.654 170 V HN 0.566 nan 8.190 nan 0.000 0.451 171 L N -0.268 120.964 121.223 0.015 0.000 2.141 171 L HA -0.116 4.224 4.340 -0.000 0.000 0.209 171 L C 2.631 179.532 176.870 0.052 0.000 1.094 171 L CA 1.378 56.244 54.840 0.043 0.000 0.763 171 L CB -0.644 41.416 42.059 0.003 0.000 0.908 171 L HN 0.365 nan 8.230 nan 0.000 0.437 172 A N -0.009 122.805 122.820 -0.009 0.000 1.897 172 A HA -0.224 4.096 4.320 -0.000 0.000 0.215 172 A C 2.162 179.742 177.584 -0.007 0.000 1.181 172 A CA 1.538 53.565 52.037 -0.017 0.000 0.620 172 A CB -0.423 18.538 19.000 -0.064 0.000 0.821 172 A HN 0.383 nan 8.150 nan 0.000 0.443 173 E N 0.252 120.441 120.200 -0.018 0.000 2.130 173 E HA -0.225 4.125 4.350 -0.000 0.000 0.196 173 E C 0.480 176.961 176.600 -0.197 0.000 0.998 173 E CA 1.702 58.040 56.400 -0.103 0.000 0.806 173 E CB -0.345 29.285 29.700 -0.117 0.000 0.738 173 E HN 0.763 nan 8.360 nan 0.000 0.459 174 H N 0.078 119.141 119.070 -0.012 0.000 2.539 174 H HA 0.201 4.757 4.556 -0.000 0.000 0.293 174 H C -0.587 174.745 175.328 0.006 0.000 1.156 174 H CA -0.247 55.801 56.048 -0.000 0.000 1.012 174 H CB -0.160 29.605 29.762 0.005 0.000 1.600 174 H HN 0.109 nan 8.280 nan 0.000 0.538 175 K N 0.543 120.987 120.400 0.074 0.000 2.561 175 K HA -0.063 4.257 4.320 -0.000 0.000 0.280 175 K C 0.734 177.371 176.600 0.062 0.000 0.975 175 K CA 1.096 57.418 56.287 0.059 0.000 1.024 175 K CB 0.379 32.898 32.500 0.031 0.000 0.883 175 K HN 0.486 nan 8.250 nan 0.000 0.496 176 T N -2.574 112.018 114.554 0.064 0.000 7.679 176 T HA -0.293 4.057 4.350 -0.000 0.000 0.300 176 T C 0.209 174.940 174.700 0.052 0.000 2.098 176 T CA 0.909 63.041 62.100 0.052 0.000 3.313 176 T CB -1.957 66.930 68.868 0.032 0.000 1.898 176 T HN 1.213 nan 8.240 nan 0.000 1.144 177 A N 0.891 123.755 122.820 0.074 0.000 2.306 177 A HA 0.734 5.054 4.320 -0.000 0.000 0.314 177 A C 0.395 178.009 177.584 0.050 0.000 1.164 177 A CA -0.224 51.851 52.037 0.064 0.000 0.822 177 A CB 1.484 20.543 19.000 0.098 0.000 1.130 177 A HN 1.006 nan 8.150 nan 0.000 0.496 178 V N 3.397 123.324 119.914 0.022 0.000 2.470 178 V HA 0.205 4.325 4.120 -0.000 0.000 0.276 178 V C -0.005 176.082 176.094 -0.012 0.000 1.040 178 V CA 0.343 62.647 62.300 0.007 0.000 1.008 178 V CB 0.141 31.950 31.823 -0.022 0.000 0.990 178 V HN 0.645 nan 8.190 nan 0.000 0.477 179 L N 5.153 126.380 121.223 0.006 0.000 2.322 179 L HA 0.542 4.882 4.340 -0.000 0.000 0.281 179 L C 0.608 177.494 176.870 0.027 0.000 1.014 179 L CA -0.293 54.538 54.840 -0.016 0.000 0.815 179 L CB 2.077 44.104 42.059 -0.053 0.000 1.247 179 L HN 0.762 nan 8.230 nan 0.000 0.421 180 S N 2.153 117.846 115.700 -0.011 0.000 2.624 180 S HA 0.249 4.719 4.470 -0.000 0.000 0.263 180 S C 1.072 175.708 174.600 0.062 0.000 1.287 180 S CA -0.492 57.695 58.200 -0.022 0.000 0.990 180 S CB 1.337 64.511 63.200 -0.043 0.000 0.950 180 S HN 0.754 nan 8.310 nan 0.000 0.561 181 R N 0.562 121.105 120.500 0.072 0.000 2.096 181 R HA -0.166 4.174 4.340 -0.000 0.000 0.240 181 R C 2.349 178.647 176.300 -0.004 0.000 1.139 181 R CA 1.756 57.921 56.100 0.108 0.000 0.952 181 R CB -1.159 29.184 30.300 0.072 0.000 0.854 181 R HN 0.848 nan 8.270 nan 0.000 0.436 182 A N 0.574 123.378 122.820 -0.027 0.000 1.877 182 A HA -0.210 4.110 4.320 -0.000 0.000 0.216 182 A C 2.065 179.625 177.584 -0.040 0.000 1.186 182 A CA 1.543 53.550 52.037 -0.049 0.000 0.620 182 A CB -0.492 18.486 19.000 -0.038 0.000 0.822 182 A HN 0.527 nan 8.150 nan 0.000 0.443 183 Q N -0.528 119.258 119.800 -0.024 0.000 2.124 183 Q HA -0.061 4.278 4.340 -0.000 0.000 0.202 183 Q C 2.033 178.023 176.000 -0.017 0.000 0.977 183 Q CA 1.323 57.110 55.803 -0.028 0.000 0.850 183 Q CB -0.291 28.417 28.738 -0.050 0.000 0.901 183 Q HN 0.681 nan 8.270 nan 0.000 0.429 184 L N 0.052 121.285 121.223 0.015 0.000 2.109 184 L HA -0.146 4.194 4.340 -0.000 0.000 0.207 184 L C 2.224 179.167 176.870 0.122 0.000 1.086 184 L CA 0.636 55.518 54.840 0.071 0.000 0.760 184 L CB -0.312 41.825 42.059 0.130 0.000 0.910 184 L HN 0.237 nan 8.230 nan 0.000 0.437 185 L N -0.149 121.055 121.223 -0.032 0.000 2.042 185 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 185 L C 2.648 179.470 176.870 -0.080 0.000 1.076 185 L CA 1.501 56.211 54.840 -0.216 0.000 0.749 185 L CB -0.396 41.365 42.059 -0.497 0.000 0.893 185 L HN 0.371 nan 8.230 nan 0.000 0.432 186 E N 0.492 120.683 120.200 -0.015 0.000 2.016 186 E HA -0.191 4.159 4.350 -0.000 0.000 0.190 186 E C 2.369 178.997 176.600 0.046 0.000 0.985 186 E CA 0.935 57.360 56.400 0.042 0.000 0.802 186 E CB -0.047 29.670 29.700 0.027 0.000 0.762 186 E HN 0.409 nan 8.360 nan 0.000 0.448 187 L N 0.478 121.713 121.223 0.020 0.000 2.046 187 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 187 L C 2.455 179.304 176.870 -0.034 0.000 1.077 187 L CA 0.833 55.676 54.840 0.005 0.000 0.747 187 L CB -0.274 41.778 42.059 -0.012 0.000 0.896 187 L HN 0.128 nan 8.230 nan 0.000 0.432 188 V N -2.518 117.361 119.914 -0.059 0.000 2.492 188 V HA -0.084 4.036 4.120 -0.000 0.000 0.241 188 V C 1.894 177.753 176.094 -0.393 0.000 1.041 188 V CA 0.960 63.091 62.300 -0.282 0.000 1.057 188 V CB -0.318 31.211 31.823 -0.491 0.000 0.711 188 V HN 0.481 nan 8.190 nan 0.000 0.468 189 W N 0.169 121.344 121.300 -0.208 0.000 2.863 189 W HA 0.293 4.953 4.660 -0.000 0.000 0.258 189 W C 1.800 178.341 176.519 0.036 0.000 1.298 189 W CA 0.980 58.213 57.345 -0.188 0.000 1.451 189 W CB 0.030 29.159 29.460 -0.552 0.000 1.107 189 W HN 0.530 nan 8.180 nan 0.000 0.641 190 G N 0.151 109.070 108.800 0.197 0.000 2.148 190 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.254 190 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.254 190 G C -0.110 175.001 174.900 0.353 0.000 0.981 190 G CA -0.142 45.090 45.100 0.219 0.000 0.670 190 G HN 0.093 nan 8.290 nan 0.000 0.528 191 Y N 1.391 121.745 120.300 0.089 0.000 2.702 191 Y HA 0.317 4.867 4.550 -0.000 0.000 0.336 191 Y C 1.338 177.239 175.900 0.002 0.000 1.235 191 Y CA -0.123 57.952 58.100 -0.042 0.000 1.492 191 Y CB 0.695 38.871 38.460 -0.474 0.000 1.308 191 Y HN 0.388 nan 8.280 nan 0.000 0.589 192 D N 1.703 122.285 120.400 0.304 0.000 2.720 192 D HA 0.147 4.787 4.640 -0.000 0.000 0.285 192 D C -0.818 175.649 176.300 0.278 0.000 1.359 192 D CA -0.183 53.956 54.000 0.232 0.000 0.818 192 D CB -0.982 39.944 40.800 0.210 0.000 1.108 192 D HN 0.234 nan 8.370 nan 0.000 0.474 193 F N -1.641 118.336 119.950 0.045 0.000 2.668 193 F HA 0.805 5.332 4.527 -0.000 0.000 0.309 193 F C -0.951 174.871 175.800 0.038 0.000 1.117 193 F CA -1.899 56.103 58.000 0.003 0.000 0.951 193 F CB 0.929 39.887 39.000 -0.070 0.000 1.323 193 F HN -0.048 nan 8.300 nan 0.000 0.451 194 A N 1.614 124.486 122.820 0.086 0.000 2.450 194 A HA 0.708 5.028 4.320 -0.000 0.000 0.255 194 A C -0.184 177.430 177.584 0.050 0.000 1.096 194 A CA 0.312 52.360 52.037 0.019 0.000 0.778 194 A CB -0.427 18.606 19.000 0.054 0.000 1.031 194 A HN 1.652 nan 8.150 nan 0.000 0.494 195 A N 2.781 125.582 122.820 -0.032 0.000 2.401 195 A HA 0.665 4.985 4.320 -0.000 0.000 0.310 195 A C -1.183 176.417 177.584 0.026 0.000 1.075 195 A CA -0.852 51.209 52.037 0.040 0.000 0.746 195 A CB 1.034 20.055 19.000 0.035 0.000 1.277 195 A HN 0.774 nan 8.150 nan 0.000 0.425 196 D N 1.404 121.827 120.400 0.039 0.000 2.428 196 D HA 0.526 5.166 4.640 -0.000 0.000 0.221 196 D C -0.385 175.909 176.300 -0.009 0.000 1.123 196 D CA 0.116 54.125 54.000 0.016 0.000 0.869 196 D CB 1.339 42.156 40.800 0.028 0.000 1.032 196 D HN 0.390 nan 8.370 nan 0.000 0.506 197 T N 0.862 115.397 114.554 -0.031 0.000 3.047 197 T HA 0.293 4.643 4.350 -0.000 0.000 0.340 197 T C -0.738 173.937 174.700 -0.041 0.000 1.421 197 T CA -0.892 61.163 62.100 -0.075 0.000 1.090 197 T CB 0.728 69.496 68.868 -0.167 0.000 1.292 197 T HN 0.322 nan 8.240 nan 0.000 0.480 198 N N 3.658 122.392 118.700 0.058 0.000 2.251 198 N HA 0.077 4.817 4.740 -0.000 0.000 0.217 198 N C 1.597 177.133 175.510 0.043 0.000 1.124 198 N CA 0.091 53.169 53.050 0.048 0.000 0.843 198 N CB 0.138 38.666 38.487 0.068 0.000 1.024 198 N HN 0.282 nan 8.380 nan 0.000 0.501 199 V N 0.134 120.066 119.914 0.030 0.000 2.317 199 V HA -0.265 3.855 4.120 -0.000 0.000 0.251 199 V C 1.907 177.903 176.094 -0.162 0.000 1.065 199 V CA 1.719 64.039 62.300 0.032 0.000 1.049 199 V CB -0.254 31.434 31.823 -0.225 0.000 0.651 199 V HN 0.272 nan 8.190 nan 0.000 0.450 200 V N 0.221 119.871 119.914 -0.439 0.000 2.295 200 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 200 V C 2.136 178.122 176.094 -0.179 0.000 1.049 200 V CA 2.538 64.638 62.300 -0.335 0.000 1.024 200 V CB -0.923 30.737 31.823 -0.270 0.000 0.648 200 V HN 0.635 nan 8.190 nan 0.000 0.447 201 D N -0.049 120.278 120.400 -0.122 0.000 2.123 201 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 201 D C 2.100 178.282 176.300 -0.196 0.000 0.992 201 D CA 1.414 55.348 54.000 -0.110 0.000 0.833 201 D CB -0.270 40.529 40.800 -0.002 0.000 0.954 201 D HN 0.249 nan 8.370 nan 0.000 0.455 202 V N 0.045 119.837 119.914 -0.203 0.000 2.295 202 V HA -0.234 3.886 4.120 -0.000 0.000 0.246 202 V C 1.868 177.511 176.094 -0.753 0.000 1.049 202 V CA 1.457 63.469 62.300 -0.480 0.000 1.024 202 V CB -0.504 31.117 31.823 -0.336 0.000 0.648 202 V HN 0.176 nan 8.190 nan 0.000 0.447 203 F N -0.814 118.959 119.950 -0.295 0.000 2.186 203 F HA -0.136 4.392 4.527 0.000 0.000 0.299 203 F C 2.257 177.977 175.800 -0.133 0.000 1.090 203 F CA 1.204 59.170 58.000 -0.057 0.000 1.307 203 F CB -0.358 38.808 39.000 0.277 0.000 1.019 203 F HN 0.056 nan 8.300 nan 0.000 0.489 204 I N 0.230 120.740 120.570 -0.100 0.000 2.151 204 I HA -0.260 3.910 4.170 -0.000 0.000 0.243 204 I C 2.764 178.774 176.117 -0.179 0.000 1.080 204 I CA 1.749 62.899 61.300 -0.250 0.000 1.339 204 I CB -1.982 35.634 38.000 -0.640 0.000 1.039 204 I HN 0.182 nan 8.210 nan 0.000 0.409 205 G N 0.259 108.911 108.800 -0.247 0.000 2.514 205 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.217 205 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.217 205 G C 1.555 176.385 174.900 -0.116 0.000 1.198 205 G CA 0.936 45.908 45.100 -0.213 0.000 0.780 205 G HN 0.265 nan 8.290 nan 0.000 0.565 206 Y N 0.201 120.448 120.300 -0.088 0.000 2.128 206 Y HA -0.063 4.487 4.550 -0.000 0.000 0.284 206 Y C 2.655 178.534 175.900 -0.034 0.000 1.154 206 Y CA 0.649 58.699 58.100 -0.084 0.000 1.149 206 Y CB -1.375 36.992 38.460 -0.154 0.000 0.976 206 Y HN 0.157 nan 8.280 nan 0.000 0.505 207 L N 0.655 121.962 121.223 0.140 0.000 2.042 207 L HA -0.206 4.134 4.340 -0.000 0.000 0.210 207 L C 2.615 179.504 176.870 0.032 0.000 1.076 207 L CA 1.954 56.844 54.840 0.083 0.000 0.749 207 L CB -0.717 41.375 42.059 0.055 0.000 0.893 207 L HN 0.225 nan 8.230 nan 0.000 0.432 208 R N -1.038 119.464 120.500 0.003 0.000 2.090 208 R HA -0.098 4.242 4.340 -0.000 0.000 0.228 208 R C 2.418 178.717 176.300 -0.003 0.000 1.110 208 R CA 1.026 57.114 56.100 -0.019 0.000 0.973 208 R CB -0.176 30.102 30.300 -0.038 0.000 0.869 208 R HN 0.298 nan 8.270 nan 0.000 0.440 209 R N 0.395 120.906 120.500 0.018 0.000 2.092 209 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 209 R C 2.219 178.533 176.300 0.024 0.000 1.119 209 R CA 1.713 57.827 56.100 0.023 0.000 0.970 209 R CB 0.019 30.345 30.300 0.044 0.000 0.864 209 R HN 0.190 nan 8.270 nan 0.000 0.440 210 K N 0.359 120.780 120.400 0.035 0.000 2.057 210 K HA -0.071 4.249 4.320 -0.000 0.000 0.206 210 K C 2.051 178.665 176.600 0.022 0.000 1.050 210 K CA 1.036 57.342 56.287 0.031 0.000 0.935 210 K CB -0.043 32.484 32.500 0.045 0.000 0.715 210 K HN 0.123 nan 8.250 nan 0.000 0.439 211 L N 0.878 122.110 121.223 0.016 0.000 2.083 211 L HA -0.188 4.152 4.340 -0.000 0.000 0.209 211 L C 1.769 178.640 176.870 0.002 0.000 1.083 211 L CA 1.406 56.250 54.840 0.007 0.000 0.752 211 L CB -0.254 41.800 42.059 -0.008 0.000 0.899 211 L HN 0.236 nan 8.230 nan 0.000 0.433 212 E N -0.189 120.009 120.200 -0.002 0.000 2.478 212 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 212 E C 2.166 178.768 176.600 0.003 0.000 1.045 212 E CA 0.502 56.900 56.400 -0.003 0.000 0.868 212 E CB 0.069 29.763 29.700 -0.010 0.000 0.885 212 E HN 0.418 nan 8.360 nan 0.000 0.505 213 A N 1.589 124.413 122.820 0.006 0.000 1.948 213 A HA -0.176 4.144 4.320 -0.000 0.000 0.220 213 A C 2.239 179.827 177.584 0.006 0.000 1.177 213 A CA 1.790 53.831 52.037 0.006 0.000 0.636 213 A CB -1.232 17.773 19.000 0.008 0.000 0.815 213 A HN 0.378 nan 8.150 nan 0.000 0.449 214 G N -1.144 107.660 108.800 0.007 0.000 2.739 214 G HA2 0.158 4.118 3.960 -0.000 0.000 0.216 214 G HA3 0.158 4.118 3.960 -0.000 0.000 0.216 214 G C 1.142 176.045 174.900 0.006 0.000 1.298 214 G CA 1.525 46.629 45.100 0.007 0.000 0.804 214 G HN 1.701 nan 8.290 nan 0.000 0.623 215 G N -2.087 106.716 108.800 0.006 0.000 4.254 215 G HA2 0.457 4.417 3.960 -0.000 0.000 0.221 215 G HA3 0.457 4.417 3.960 -0.000 0.000 0.221 215 G C 0.332 175.236 174.900 0.007 0.000 0.838 215 G CA 0.470 45.573 45.100 0.006 0.000 1.093 215 G HN 1.011 nan 8.290 nan 0.000 0.761 216 G N 0.142 108.946 108.800 0.007 0.000 3.341 216 G HA2 0.781 4.741 3.960 -0.000 0.000 0.177 216 G HA3 0.781 4.741 3.960 -0.000 0.000 0.177 216 G C -2.072 172.834 174.900 0.009 0.000 1.236 216 G CA -0.467 44.639 45.100 0.010 0.000 0.888 216 G HN 0.233 nan 8.290 nan 0.000 0.644 217 P HA 0.267 nan 4.420 nan 0.000 0.271 217 P C -0.642 176.658 177.300 0.000 0.000 1.218 217 P CA -0.369 62.743 63.100 0.021 0.000 0.780 217 P CB 1.233 32.953 31.700 0.033 0.000 0.901 218 R N 2.254 122.750 120.500 -0.007 0.000 2.401 218 R HA 0.180 4.520 4.340 -0.000 0.000 0.299 218 R C 0.706 176.913 176.300 -0.155 0.000 1.064 218 R CA 0.002 56.041 56.100 -0.102 0.000 1.000 218 R CB -0.112 30.116 30.300 -0.121 0.000 0.973 218 R HN 0.517 nan 8.270 nan 0.000 0.438 219 L N 4.308 125.414 121.223 -0.195 0.000 2.575 219 L HA 0.212 4.552 4.340 -0.000 0.000 0.228 219 L C -0.146 176.564 176.870 -0.267 0.000 1.075 219 L CA -0.142 54.623 54.840 -0.124 0.000 0.867 219 L CB 0.356 42.396 42.059 -0.032 0.000 1.097 219 L HN 0.453 nan 8.230 nan 0.000 0.485 220 L N 0.705 121.695 121.223 -0.388 0.000 2.318 220 L HA 0.429 4.769 4.340 -0.000 0.000 0.277 220 L C -0.695 176.018 176.870 -0.261 0.000 1.008 220 L CA -0.208 54.514 54.840 -0.196 0.000 0.846 220 L CB 0.355 42.364 42.059 -0.083 0.000 1.220 220 L HN -0.007 nan 8.230 nan 0.000 0.423 221 H N 2.681 121.812 119.070 0.102 0.000 2.499 221 H HA 0.454 5.010 4.556 -0.000 0.000 0.340 221 H C -0.580 174.841 175.328 0.154 0.000 1.148 221 H CA -0.738 55.370 56.048 0.099 0.000 1.215 221 H CB 1.706 31.500 29.762 0.053 0.000 1.529 221 H HN 0.419 nan 8.280 nan 0.000 0.510 222 T N 2.775 117.470 114.554 0.235 0.000 2.749 222 T HA 0.197 4.547 4.350 -0.000 0.000 0.287 222 T C 0.277 174.969 174.700 -0.014 0.000 0.970 222 T CA -0.615 61.556 62.100 0.118 0.000 0.980 222 T CB 0.541 69.501 68.868 0.153 0.000 0.924 222 T HN 0.229 nan 8.240 nan 0.000 0.456 223 V N 5.782 125.608 119.914 -0.146 0.000 2.304 223 V HA 0.292 4.412 4.120 -0.000 0.000 0.262 223 V C 0.803 176.791 176.094 -0.176 0.000 1.061 223 V CA -0.908 61.318 62.300 -0.124 0.000 0.872 223 V CB 0.157 31.914 31.823 -0.110 0.000 1.077 223 V HN 0.644 nan 8.190 nan 0.000 0.480 224 R N 3.310 123.741 120.500 -0.115 0.000 2.486 224 R HA 0.134 4.474 4.340 -0.000 0.000 0.303 224 R C 1.451 177.685 176.300 -0.110 0.000 0.958 224 R CA 1.069 57.105 56.100 -0.108 0.000 1.077 224 R CB -0.171 30.093 30.300 -0.058 0.000 0.921 224 R HN 1.131 nan 8.270 nan 0.000 0.406 225 G N 1.771 110.495 108.800 -0.126 0.000 2.179 225 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.260 225 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.260 225 G C 0.442 175.273 174.900 -0.116 0.000 0.977 225 G CA 0.338 45.377 45.100 -0.102 0.000 0.641 225 G HN 0.474 nan 8.290 nan 0.000 0.533 226 V N -1.204 118.614 119.914 -0.159 0.000 3.054 226 V HA 0.745 4.865 4.120 -0.000 0.000 0.227 226 V C 1.543 177.515 176.094 -0.202 0.000 1.252 226 V CA 1.630 63.843 62.300 -0.145 0.000 1.279 226 V CB 0.378 32.134 31.823 -0.113 0.000 1.118 226 V HN 1.743 nan 8.190 nan 0.000 0.504 227 G N -0.443 108.157 108.800 -0.332 0.000 2.399 227 G HA2 0.388 4.348 3.960 -0.000 0.000 0.256 227 G HA3 0.388 4.348 3.960 -0.000 0.000 0.256 227 G C -2.157 172.312 174.900 -0.718 0.000 1.236 227 G CA -0.517 44.294 45.100 -0.482 0.000 0.914 227 G HN 0.018 nan 8.290 nan 0.000 0.482 228 F N -0.605 119.346 119.950 0.002 0.000 2.563 228 F HA 0.809 5.336 4.527 -0.000 0.000 0.316 228 F C 0.027 175.845 175.800 0.030 0.000 1.076 228 F CA -0.945 57.068 58.000 0.021 0.000 0.921 228 F CB 2.481 41.490 39.000 0.015 0.000 1.209 228 F HN 0.452 nan 8.300 nan 0.000 0.462 229 V N 3.841 123.906 119.914 0.251 0.000 2.851 229 V HA 0.594 4.713 4.120 -0.000 0.000 0.307 229 V C -1.945 174.280 176.094 0.218 0.000 1.129 229 V CA -0.767 61.643 62.300 0.183 0.000 0.932 229 V CB 2.150 34.044 31.823 0.118 0.000 1.024 229 V HN 0.650 nan 8.190 nan 0.000 0.426 230 L N 7.971 129.286 121.223 0.153 0.000 2.255 230 L HA 0.826 5.166 4.340 -0.000 0.000 0.289 230 L C -0.108 176.845 176.870 0.139 0.000 1.046 230 L CA 0.413 55.328 54.840 0.125 0.000 0.816 230 L CB 0.407 42.503 42.059 0.061 0.000 1.197 230 L HN 0.873 nan 8.230 nan 0.000 0.427 231 R N 3.492 124.116 120.500 0.206 0.000 2.664 231 R HA 0.558 4.898 4.340 -0.000 0.000 0.266 231 R C -1.182 175.235 176.300 0.195 0.000 1.046 231 R CA -1.024 55.165 56.100 0.147 0.000 0.885 231 R CB 0.729 31.080 30.300 0.084 0.000 1.254 231 R HN 0.394 nan 8.270 nan 0.000 0.465 232 M N 2.657 122.325 119.600 0.114 0.000 2.219 232 M HA 0.240 4.720 4.480 -0.000 0.000 0.353 232 M C -0.829 175.530 176.300 0.098 0.000 1.304 232 M CA 1.268 56.631 55.300 0.106 0.000 1.115 232 M CB -0.197 32.438 32.600 0.058 0.000 1.664 232 M HN 0.784 nan 8.290 nan 0.000 0.459 233 Q N 0.000 119.875 119.800 0.125 0.000 2.315 233 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 233 Q CA 0.000 55.849 55.803 0.076 0.000 1.022 233 Q CB 0.000 28.750 28.738 0.021 0.000 1.108 233 Q HN 0.000 nan 8.270 nan 0.000 0.481