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 1dai_1_A DATA FIRST_RESID 1 DATA SEQUENCE SKRYFVTGTD TEVGKTVASC ALLQAAKAAG YRTAGYKPVA SGSEKTPEGL DATA SEQUENCE RNSDALALQR NSSLQLDYAT VNPYTFAEPT SPHIISAQEG RPIESLVMSA DATA SEQUENCE GLRALEQQAD WVLVEGAGGW FTPLSDTFTF ADWVTQEQLP VILVVGVKLG DATA SEQUENCE CINHAMLTAQ VIQHAGLTLA GWVANDVTPP GKRHAEYMTT LTRMIPAPLL DATA SEQUENCE GEIPWLAXXX XXAATGKYIN LALL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.532 174.600 -0.114 0.000 1.055 1 S CA 0.000 58.189 58.200 -0.019 0.000 1.107 1 S CB 0.000 63.175 63.200 -0.041 0.000 0.593 2 K N 1.532 121.828 120.400 -0.174 0.000 2.295 2 K HA 0.514 4.838 4.320 0.006 0.000 0.270 2 K C -0.351 175.848 176.600 -0.668 0.000 1.011 2 K CA -0.159 55.873 56.287 -0.424 0.000 0.953 2 K CB 0.539 32.792 32.500 -0.410 0.000 0.956 2 K HN 0.512 nan 8.250 nan 0.000 0.477 3 R N 1.651 121.616 120.500 -0.892 0.000 2.651 3 R HA 0.431 4.775 4.340 0.006 0.000 0.278 3 R C -1.291 174.388 176.300 -1.034 0.000 1.010 3 R CA -0.672 54.997 56.100 -0.719 0.000 0.896 3 R CB 1.208 31.299 30.300 -0.349 0.000 1.211 3 R HN 0.454 nan 8.270 nan 0.000 0.456 4 Y N 0.944 121.083 120.300 -0.267 0.000 2.524 4 Y HA 0.489 5.043 4.550 0.007 0.000 0.347 4 Y C -1.019 174.906 175.900 0.041 0.000 1.005 4 Y CA -1.051 56.967 58.100 -0.137 0.000 1.025 4 Y CB 1.824 40.139 38.460 -0.242 0.000 1.275 4 Y HN 0.498 nan 8.280 nan 0.000 0.460 5 F N 2.352 122.388 119.950 0.143 0.000 2.436 5 F HA 0.757 5.288 4.527 0.007 0.000 0.340 5 F C -1.142 174.741 175.800 0.140 0.000 1.113 5 F CA -1.085 57.005 58.000 0.150 0.000 1.022 5 F CB 0.938 40.045 39.000 0.177 0.000 1.128 5 F HN 0.198 nan 8.300 nan 0.000 0.466 6 V N 5.436 125.020 119.914 -0.550 0.000 2.398 6 V HA 0.489 4.613 4.120 0.006 0.000 0.286 6 V C -0.041 175.702 176.094 -0.584 0.000 1.026 6 V CA -0.353 61.727 62.300 -0.367 0.000 0.868 6 V CB 1.369 33.060 31.823 -0.220 0.000 0.982 6 V HN 0.906 nan 8.190 nan 0.000 0.443 7 T N 3.132 117.569 114.554 -0.195 0.000 2.907 7 T HA 0.822 5.176 4.350 0.006 0.000 0.290 7 T C -0.101 174.598 174.700 -0.003 0.000 1.066 7 T CA 0.012 62.079 62.100 -0.055 0.000 1.012 7 T CB 1.873 70.919 68.868 0.296 0.000 1.184 7 T HN 0.940 nan 8.240 nan 0.000 0.522 8 G N 0.029 108.840 108.800 0.018 0.000 2.569 8 G HA2 0.481 4.445 3.960 0.006 0.000 0.300 8 G HA3 0.481 4.445 3.960 0.006 0.000 0.300 8 G C 0.998 175.919 174.900 0.035 0.000 1.269 8 G CA 0.029 45.144 45.100 0.026 0.000 0.959 8 G HN 0.818 nan 8.290 nan 0.000 0.478 9 T N -2.326 112.252 114.554 0.040 0.000 2.904 9 T HA 0.093 4.447 4.350 0.006 0.000 0.267 9 T C 0.451 175.134 174.700 -0.028 0.000 1.059 9 T CA 1.372 63.493 62.100 0.034 0.000 1.137 9 T CB 0.134 69.056 68.868 0.090 0.000 0.879 9 T HN 0.440 nan 8.240 nan 0.000 0.467 10 D N 0.300 120.699 120.400 -0.003 0.000 2.643 10 D HA 0.314 4.958 4.640 0.006 0.000 0.283 10 D C -0.825 175.479 176.300 0.007 0.000 1.242 10 D CA -0.349 53.632 54.000 -0.031 0.000 0.863 10 D CB 1.939 42.745 40.800 0.010 0.000 1.382 10 D HN 0.235 nan 8.370 nan 0.000 0.444 11 T N -0.660 113.899 114.554 0.008 0.000 2.856 11 T HA 0.211 4.565 4.350 0.006 0.000 0.306 11 T C 0.615 175.333 174.700 0.029 0.000 1.062 11 T CA -0.231 61.880 62.100 0.019 0.000 1.083 11 T CB 0.622 69.502 68.868 0.020 0.000 0.984 11 T HN 0.546 nan 8.240 nan 0.000 0.542 12 E N -0.320 119.899 120.200 0.031 0.000 2.297 12 E HA -0.195 4.159 4.350 0.006 0.000 0.228 12 E C 0.416 177.045 176.600 0.048 0.000 1.213 12 E CA 0.424 56.847 56.400 0.039 0.000 0.712 12 E CB -1.118 28.606 29.700 0.041 0.000 1.202 12 E HN 0.742 nan 8.360 nan 0.000 0.376 13 V N -2.395 117.547 119.914 0.047 0.000 3.578 13 V HA 0.451 4.575 4.120 0.006 0.000 0.290 13 V C 1.187 177.315 176.094 0.057 0.000 1.376 13 V CA 0.698 63.034 62.300 0.060 0.000 1.083 13 V CB 0.604 32.466 31.823 0.064 0.000 0.911 13 V HN 0.649 nan 8.190 nan 0.000 0.433 14 G N 1.577 110.404 108.800 0.045 0.000 2.225 14 G HA2 -0.352 3.612 3.960 0.006 0.000 0.264 14 G HA3 -0.352 3.612 3.960 0.006 0.000 0.264 14 G C 0.775 175.692 174.900 0.028 0.000 1.060 14 G CA 0.798 45.920 45.100 0.037 0.000 0.833 14 G HN 0.675 nan 8.290 nan 0.000 0.498 15 K N -0.648 119.763 120.400 0.018 0.000 2.032 15 K HA -0.128 4.195 4.320 0.006 0.000 0.209 15 K C 2.468 179.066 176.600 -0.003 0.000 1.048 15 K CA 2.092 58.379 56.287 0.000 0.000 0.927 15 K CB -0.290 32.194 32.500 -0.026 0.000 0.712 15 K HN 0.358 nan 8.250 nan 0.000 0.441 16 T N 0.667 115.221 114.554 -0.000 0.000 2.915 16 T HA -0.073 4.281 4.350 0.006 0.000 0.269 16 T C 1.812 176.524 174.700 0.019 0.000 1.071 16 T CA 1.075 63.179 62.100 0.007 0.000 1.132 16 T CB -0.049 68.826 68.868 0.011 0.000 0.878 16 T HN 0.015 nan 8.240 nan 0.000 0.479 17 V N 1.851 121.776 119.914 0.019 0.000 2.287 17 V HA -0.202 3.922 4.120 0.006 0.000 0.248 17 V C 2.921 179.033 176.094 0.030 0.000 1.053 17 V CA 1.858 64.171 62.300 0.022 0.000 1.027 17 V CB -1.225 30.608 31.823 0.016 0.000 0.646 17 V HN 0.537 nan 8.190 nan 0.000 0.447 18 A N -0.534 122.304 122.820 0.030 0.000 1.930 18 A HA -0.188 4.136 4.320 0.006 0.000 0.217 18 A C 2.478 180.087 177.584 0.041 0.000 1.175 18 A CA 2.102 54.160 52.037 0.035 0.000 0.627 18 A CB -0.688 18.333 19.000 0.034 0.000 0.815 18 A HN 0.502 nan 8.150 nan 0.000 0.443 19 S N -0.800 114.922 115.700 0.036 0.000 2.370 19 S HA -0.213 4.261 4.470 0.006 0.000 0.226 19 S C 1.933 176.576 174.600 0.073 0.000 1.033 19 S CA 1.526 59.760 58.200 0.056 0.000 1.011 19 S CB -0.690 62.530 63.200 0.033 0.000 0.852 19 S HN 0.725 nan 8.310 nan 0.000 0.457 20 C N 1.553 120.885 119.300 0.053 0.000 2.440 20 C HA 0.079 4.543 4.460 0.006 0.000 0.278 20 C C 3.030 178.042 174.990 0.038 0.000 1.295 20 C CA 0.337 59.384 59.018 0.048 0.000 1.738 20 C CB -1.537 26.225 27.740 0.038 0.000 1.987 20 C HN 0.676 nan 8.230 nan 0.000 0.492 21 A N 0.279 123.124 122.820 0.041 0.000 1.930 21 A HA -0.086 4.238 4.320 0.006 0.000 0.217 21 A C 2.094 179.685 177.584 0.012 0.000 1.175 21 A CA 1.371 53.431 52.037 0.037 0.000 0.627 21 A CB -0.539 18.500 19.000 0.066 0.000 0.815 21 A HN 0.596 nan 8.150 nan 0.000 0.443 22 L N -0.755 120.489 121.223 0.035 0.000 2.056 22 L HA -0.147 4.197 4.340 0.006 0.000 0.207 22 L C 2.556 179.389 176.870 -0.062 0.000 1.078 22 L CA 0.976 55.837 54.840 0.036 0.000 0.749 22 L CB -0.407 41.751 42.059 0.165 0.000 0.901 22 L HN 0.370 nan 8.230 nan 0.000 0.433 23 L N -0.902 120.335 121.223 0.024 0.000 2.046 23 L HA -0.251 4.093 4.340 0.006 0.000 0.208 23 L C 2.682 179.491 176.870 -0.101 0.000 1.077 23 L CA 1.316 56.147 54.840 -0.014 0.000 0.747 23 L CB -0.374 41.737 42.059 0.088 0.000 0.896 23 L HN 0.351 nan 8.230 nan 0.000 0.432 24 Q N -0.613 119.149 119.800 -0.064 0.000 2.079 24 Q HA -0.180 4.163 4.340 0.006 0.000 0.200 24 Q C 2.410 178.343 176.000 -0.113 0.000 0.974 24 Q CA 1.573 57.335 55.803 -0.069 0.000 0.840 24 Q CB -0.231 28.482 28.738 -0.042 0.000 0.898 24 Q HN 0.559 nan 8.270 nan 0.000 0.430 25 A N 0.953 123.690 122.820 -0.138 0.000 1.930 25 A HA -0.092 4.231 4.320 0.006 0.000 0.217 25 A C 2.259 179.707 177.584 -0.226 0.000 1.175 25 A CA 1.513 53.457 52.037 -0.156 0.000 0.627 25 A CB -0.692 18.225 19.000 -0.138 0.000 0.815 25 A HN 0.393 nan 8.150 nan 0.000 0.443 26 A N -0.136 122.430 122.820 -0.423 0.000 1.930 26 A HA -0.129 4.195 4.320 0.006 0.000 0.217 26 A C 2.115 179.574 177.584 -0.208 0.000 1.175 26 A CA 1.907 53.592 52.037 -0.587 0.000 0.627 26 A CB -0.403 17.644 19.000 -1.588 0.000 0.815 26 A HN 0.573 nan 8.150 nan 0.000 0.443 27 K N -0.158 120.140 120.400 -0.171 0.000 2.057 27 K HA -0.040 4.284 4.320 0.006 0.000 0.206 27 K C 2.094 178.651 176.600 -0.072 0.000 1.050 27 K CA 1.204 57.448 56.287 -0.072 0.000 0.935 27 K CB -0.354 32.115 32.500 -0.052 0.000 0.715 27 K HN 0.315 nan 8.250 nan 0.000 0.439 28 A N 0.927 123.694 122.820 -0.088 0.000 1.972 28 A HA -0.072 4.252 4.320 0.006 0.000 0.219 28 A C 2.177 179.710 177.584 -0.085 0.000 1.169 28 A CA 1.748 53.737 52.037 -0.079 0.000 0.635 28 A CB -0.639 18.311 19.000 -0.083 0.000 0.810 28 A HN 0.486 nan 8.150 nan 0.000 0.446 29 A N -2.050 120.716 122.820 -0.090 0.000 2.235 29 A HA 0.406 4.730 4.320 0.006 0.000 0.208 29 A C 1.736 179.196 177.584 -0.207 0.000 1.172 29 A CA 1.254 53.226 52.037 -0.109 0.000 0.786 29 A CB -0.775 18.200 19.000 -0.042 0.000 0.804 29 A HN 1.853 nan 8.150 nan 0.000 0.479 30 G N -2.664 106.035 108.800 -0.169 0.000 2.163 30 G HA2 -0.237 3.727 3.960 0.006 0.000 0.213 30 G HA3 -0.237 3.727 3.960 0.006 0.000 0.213 30 G C -0.055 174.725 174.900 -0.200 0.000 0.991 30 G CA -0.003 44.986 45.100 -0.185 0.000 0.653 30 G HN 0.364 nan 8.290 nan 0.000 0.518 31 Y N 1.106 121.362 120.300 -0.073 0.000 2.397 31 Y HA 0.507 5.061 4.550 0.007 0.000 0.335 31 Y C 1.547 177.455 175.900 0.012 0.000 1.213 31 Y CA -0.209 57.881 58.100 -0.016 0.000 1.391 31 Y CB 0.546 38.975 38.460 -0.052 0.000 1.293 31 Y HN 0.081 nan 8.280 nan 0.000 0.557 32 R N 1.930 122.577 120.500 0.244 0.000 2.210 32 R HA 0.252 4.596 4.340 0.006 0.000 0.338 32 R C -0.271 176.159 176.300 0.217 0.000 1.062 32 R CA -0.369 55.831 56.100 0.166 0.000 0.902 32 R CB 0.116 30.495 30.300 0.131 0.000 1.050 32 R HN 0.706 nan 8.270 nan 0.000 0.461 33 T N -0.819 113.845 114.554 0.185 0.000 2.925 33 T HA 0.789 5.143 4.350 0.006 0.000 0.285 33 T C -0.263 174.550 174.700 0.188 0.000 1.021 33 T CA -0.947 61.294 62.100 0.234 0.000 1.042 33 T CB 2.165 71.150 68.868 0.195 0.000 1.037 33 T HN 0.567 nan 8.240 nan 0.000 0.481 34 A N 0.881 123.833 122.820 0.220 0.000 2.459 34 A HA 0.826 5.149 4.320 0.006 0.000 0.296 34 A C -0.004 177.695 177.584 0.192 0.000 1.039 34 A CA -0.635 51.499 52.037 0.162 0.000 0.698 34 A CB 1.370 20.435 19.000 0.109 0.000 1.261 34 A HN 1.338 nan 8.150 nan 0.000 0.405 35 G N -0.014 108.889 108.800 0.172 0.000 2.389 35 G HA2 0.555 4.519 3.960 0.006 0.000 0.317 35 G HA3 0.555 4.519 3.960 0.006 0.000 0.317 35 G C -1.372 173.666 174.900 0.231 0.000 1.137 35 G CA -0.321 44.889 45.100 0.184 0.000 0.870 35 G HN 0.925 nan 8.290 nan 0.000 0.496 36 Y N 0.653 120.990 120.300 0.061 0.000 2.386 36 Y HA 0.561 5.115 4.550 0.007 0.000 0.334 36 Y C -0.487 175.448 175.900 0.059 0.000 1.002 36 Y CA -1.575 56.558 58.100 0.055 0.000 1.068 36 Y CB 2.256 40.777 38.460 0.103 0.000 1.203 36 Y HN 0.434 nan 8.280 nan 0.000 0.443 37 K N 9.049 129.283 120.400 -0.278 0.000 2.592 37 K HA 0.361 4.685 4.320 0.006 0.000 0.212 37 K C -2.308 174.027 176.600 -0.440 0.000 1.013 37 K CA -2.078 54.047 56.287 -0.270 0.000 1.034 37 K CB 1.306 33.735 32.500 -0.118 0.000 1.292 37 K HN 0.314 nan 8.250 nan 0.000 0.521 38 P HA -0.131 nan 4.420 nan 0.000 0.216 38 P C 0.124 177.367 177.300 -0.095 0.000 1.150 38 P CA 0.684 63.447 63.100 -0.561 0.000 0.837 38 P CB 0.287 31.626 31.700 -0.602 0.000 0.786 39 V N -0.540 119.398 119.914 0.040 0.000 2.588 39 V HA 0.702 4.826 4.120 0.006 0.000 0.304 39 V C -0.292 175.898 176.094 0.161 0.000 1.042 39 V CA -0.883 61.511 62.300 0.157 0.000 0.877 39 V CB 1.790 33.713 31.823 0.167 0.000 0.996 39 V HN 0.134 nan 8.190 nan 0.000 0.425 40 A N 3.298 126.226 122.820 0.180 0.000 2.455 40 A HA 0.939 5.263 4.320 0.006 0.000 0.300 40 A C -0.409 177.325 177.584 0.250 0.000 1.040 40 A CA -0.457 51.678 52.037 0.164 0.000 0.697 40 A CB 2.042 21.106 19.000 0.106 0.000 1.265 40 A HN 1.081 nan 8.150 nan 0.000 0.407 41 S N 0.384 116.211 115.700 0.211 0.000 2.526 41 S HA 0.834 5.308 4.470 0.006 0.000 0.293 41 S C 0.115 174.795 174.600 0.134 0.000 1.092 41 S CA -0.285 58.047 58.200 0.221 0.000 0.980 41 S CB 1.493 64.793 63.200 0.167 0.000 1.048 41 S HN 2.628 nan 8.310 nan 0.000 0.483 42 G N 1.365 110.238 108.800 0.122 0.000 3.043 42 G HA2 0.074 4.038 3.960 0.006 0.000 0.239 42 G HA3 0.074 4.038 3.960 0.006 0.000 0.239 42 G C -0.444 174.502 174.900 0.076 0.000 1.042 42 G CA -0.418 44.731 45.100 0.081 0.000 1.189 42 G HN 0.939 nan 8.290 nan 0.000 0.578 43 S N -0.051 115.692 115.700 0.073 0.000 2.568 43 S HA 0.735 5.208 4.470 0.006 0.000 0.293 43 S C -0.162 174.453 174.600 0.025 0.000 1.089 43 S CA -0.848 57.383 58.200 0.052 0.000 0.945 43 S CB 2.231 65.466 63.200 0.058 0.000 1.077 43 S HN 0.527 nan 8.310 nan 0.000 0.485 44 E N 1.995 122.195 120.200 0.001 0.000 2.283 44 E HA 0.265 4.619 4.350 0.006 0.000 0.271 44 E C -0.156 176.424 176.600 -0.033 0.000 1.031 44 E CA -0.741 55.650 56.400 -0.014 0.000 0.868 44 E CB 0.689 30.377 29.700 -0.021 0.000 1.094 44 E HN 0.444 nan 8.360 nan 0.000 0.401 45 K N 0.913 121.298 120.400 -0.025 0.000 2.218 45 K HA 0.380 4.704 4.320 0.006 0.000 0.276 45 K C -0.358 176.215 176.600 -0.045 0.000 1.022 45 K CA -0.468 55.799 56.287 -0.033 0.000 0.946 45 K CB 1.155 33.644 32.500 -0.018 0.000 1.000 45 K HN 0.602 nan 8.250 nan 0.000 0.468 46 T N -1.419 113.100 114.554 -0.059 0.000 2.804 46 T HA 0.354 4.707 4.350 0.006 0.000 0.290 46 T C -2.176 172.494 174.700 -0.050 0.000 1.099 46 T CA -1.531 60.533 62.100 -0.060 0.000 1.011 46 T CB 1.368 70.183 68.868 -0.089 0.000 1.291 46 T HN 0.311 nan 8.240 nan 0.000 0.523 47 P HA 0.105 nan 4.420 nan 0.000 0.225 47 P C 0.667 177.944 177.300 -0.038 0.000 1.148 47 P CA 0.782 63.862 63.100 -0.034 0.000 0.779 47 P CB 0.112 31.795 31.700 -0.027 0.000 0.780 48 E N -1.253 118.914 120.200 -0.055 0.000 2.498 48 E HA 0.361 4.715 4.350 0.006 0.000 0.203 48 E C 0.904 177.467 176.600 -0.062 0.000 1.013 48 E CA 0.094 56.462 56.400 -0.054 0.000 0.927 48 E CB 0.440 30.103 29.700 -0.062 0.000 1.012 48 E HN 0.147 nan 8.360 nan 0.000 0.482 49 G N 0.936 109.693 108.800 -0.071 0.000 2.331 49 G HA2 -0.107 3.857 3.960 0.006 0.000 0.402 49 G HA3 -0.107 3.857 3.960 0.006 0.000 0.402 49 G C -1.143 173.697 174.900 -0.101 0.000 1.275 49 G CA -1.133 43.926 45.100 -0.069 0.000 1.003 49 G HN 0.022 nan 8.290 nan 0.000 0.500 50 L N 0.673 121.845 121.223 -0.085 0.000 2.397 50 L HA 0.615 4.959 4.340 0.006 0.000 0.271 50 L C 0.574 177.343 176.870 -0.169 0.000 1.148 50 L CA -0.466 54.324 54.840 -0.084 0.000 0.825 50 L CB 0.678 42.717 42.059 -0.033 0.000 1.117 50 L HN 0.417 nan 8.230 nan 0.000 0.456 51 R N 2.211 122.602 120.500 -0.181 0.000 2.575 51 R HA 0.305 4.649 4.340 0.006 0.000 0.293 51 R C -1.103 175.166 176.300 -0.051 0.000 0.983 51 R CA -0.886 55.033 56.100 -0.303 0.000 0.887 51 R CB 1.819 31.879 30.300 -0.399 0.000 1.184 51 R HN 0.568 nan 8.270 nan 0.000 0.445 52 N N -0.257 118.509 118.700 0.109 0.000 2.421 52 N HA 0.042 4.786 4.740 0.006 0.000 0.285 52 N C 1.021 176.606 175.510 0.126 0.000 1.027 52 N CA -0.198 52.928 53.050 0.128 0.000 0.918 52 N CB 1.324 39.915 38.487 0.172 0.000 1.152 52 N HN 0.500 nan 8.380 nan 0.000 0.485 53 S N 2.237 117.983 115.700 0.077 0.000 2.382 53 S HA -0.158 4.316 4.470 0.006 0.000 0.228 53 S C 1.002 175.647 174.600 0.075 0.000 1.027 53 S CA 1.003 59.243 58.200 0.066 0.000 0.991 53 S CB -0.250 62.974 63.200 0.041 0.000 0.823 53 S HN 0.640 nan 8.310 nan 0.000 0.469 54 D N 2.602 123.042 120.400 0.068 0.000 2.117 54 D HA 0.029 4.673 4.640 0.006 0.000 0.197 54 D C 2.318 178.657 176.300 0.065 0.000 0.987 54 D CA 1.492 55.524 54.000 0.054 0.000 0.829 54 D CB -0.770 40.051 40.800 0.035 0.000 0.961 54 D HN 0.549 nan 8.370 nan 0.000 0.460 55 A N 0.866 123.740 122.820 0.091 0.000 1.877 55 A HA -0.136 4.188 4.320 0.006 0.000 0.216 55 A C 2.415 180.083 177.584 0.139 0.000 1.186 55 A CA 0.960 53.045 52.037 0.079 0.000 0.620 55 A CB -0.862 18.187 19.000 0.082 0.000 0.822 55 A HN 0.211 nan 8.150 nan 0.000 0.443 56 L N -0.818 120.544 121.223 0.232 0.000 2.079 56 L HA -0.233 4.111 4.340 0.006 0.000 0.210 56 L C 3.063 180.000 176.870 0.112 0.000 1.081 56 L CA 1.048 56.006 54.840 0.196 0.000 0.752 56 L CB -0.541 41.600 42.059 0.137 0.000 0.896 56 L HN 0.467 nan 8.230 nan 0.000 0.433 57 A N -0.018 122.852 122.820 0.084 0.000 1.930 57 A HA -0.130 4.194 4.320 0.006 0.000 0.217 57 A C 2.236 179.857 177.584 0.062 0.000 1.175 57 A CA 1.256 53.329 52.037 0.061 0.000 0.627 57 A CB -0.507 18.521 19.000 0.047 0.000 0.815 57 A HN 0.364 nan 8.150 nan 0.000 0.443 58 L N -1.030 120.232 121.223 0.065 0.000 2.072 58 L HA -0.199 4.145 4.340 0.006 0.000 0.205 58 L C 2.877 179.791 176.870 0.074 0.000 1.079 58 L CA 1.660 56.541 54.840 0.068 0.000 0.752 58 L CB -0.585 41.510 42.059 0.060 0.000 0.906 58 L HN 0.601 nan 8.230 nan 0.000 0.436 59 Q N 1.211 121.056 119.800 0.074 0.000 2.030 59 Q HA -0.243 4.101 4.340 0.006 0.000 0.204 59 Q C 2.251 178.296 176.000 0.075 0.000 0.986 59 Q CA 2.130 57.980 55.803 0.079 0.000 0.843 59 Q CB -0.039 28.766 28.738 0.113 0.000 0.904 59 Q HN 0.514 nan 8.270 nan 0.000 0.420 60 R N -0.679 119.864 120.500 0.072 0.000 2.307 60 R HA 0.045 4.388 4.340 0.006 0.000 0.199 60 R C 1.024 177.353 176.300 0.048 0.000 1.000 60 R CA 1.023 57.156 56.100 0.056 0.000 1.023 60 R CB -0.149 30.180 30.300 0.049 0.000 0.908 60 R HN 0.262 nan 8.270 nan 0.000 0.473 61 N N 0.762 119.494 118.700 0.054 0.000 2.280 61 N HA 0.068 4.812 4.740 0.006 0.000 0.192 61 N C -0.458 175.087 175.510 0.057 0.000 1.109 61 N CA 0.057 53.136 53.050 0.048 0.000 0.855 61 N CB 0.637 39.153 38.487 0.048 0.000 0.974 61 N HN 0.110 nan 8.380 nan 0.000 0.482 62 S N 0.240 115.983 115.700 0.071 0.000 2.576 62 S HA 0.044 4.518 4.470 0.006 0.000 0.276 62 S C 1.483 176.121 174.600 0.064 0.000 1.339 62 S CA -0.510 57.740 58.200 0.083 0.000 1.039 62 S CB 1.547 64.801 63.200 0.090 0.000 0.902 62 S HN 0.343 nan 8.310 nan 0.000 0.516 63 S N 2.033 117.773 115.700 0.066 0.000 2.470 63 S HA 0.129 4.603 4.470 0.006 0.000 0.225 63 S C 0.479 175.109 174.600 0.051 0.000 1.006 63 S CA -0.000 58.230 58.200 0.049 0.000 0.934 63 S CB -0.476 62.752 63.200 0.047 0.000 0.778 63 S HN 0.551 nan 8.310 nan 0.000 0.517 64 L N 2.322 123.582 121.223 0.061 0.000 2.395 64 L HA 0.310 4.654 4.340 0.006 0.000 0.269 64 L C 0.411 177.309 176.870 0.047 0.000 1.133 64 L CA -0.624 54.247 54.840 0.052 0.000 0.812 64 L CB 0.458 42.551 42.059 0.057 0.000 1.125 64 L HN 0.197 nan 8.230 nan 0.000 0.452 65 Q N 3.905 123.729 119.800 0.040 0.000 2.297 65 Q HA 0.434 4.778 4.340 0.006 0.000 0.267 65 Q C -0.799 175.226 176.000 0.042 0.000 1.006 65 Q CA 0.226 56.053 55.803 0.040 0.000 0.896 65 Q CB 1.349 30.107 28.738 0.033 0.000 1.186 65 Q HN 0.453 nan 8.270 nan 0.000 0.392 66 L N 1.954 123.206 121.223 0.049 0.000 2.388 66 L HA 0.411 4.754 4.340 0.006 0.000 0.264 66 L C -0.074 176.830 176.870 0.055 0.000 0.998 66 L CA -1.022 53.845 54.840 0.046 0.000 0.817 66 L CB 2.060 44.146 42.059 0.045 0.000 1.338 66 L HN 0.417 nan 8.230 nan 0.000 0.414 67 D N 0.119 120.550 120.400 0.051 0.000 2.362 67 D HA -0.017 4.627 4.640 0.006 0.000 0.242 67 D C 0.412 176.765 176.300 0.089 0.000 1.132 67 D CA -0.016 54.029 54.000 0.075 0.000 0.907 67 D CB 1.391 42.227 40.800 0.059 0.000 1.195 67 D HN 0.462 nan 8.370 nan 0.000 0.429 68 Y N 1.792 122.102 120.300 0.018 0.000 2.128 68 Y HA -0.216 4.338 4.550 0.006 0.000 0.284 68 Y C 2.226 178.137 175.900 0.018 0.000 1.154 68 Y CA 2.237 60.348 58.100 0.018 0.000 1.149 68 Y CB -0.225 38.238 38.460 0.005 0.000 0.976 68 Y HN 0.486 nan 8.280 nan 0.000 0.505 69 A N -1.005 121.851 122.820 0.060 0.000 2.070 69 A HA -0.160 4.164 4.320 0.006 0.000 0.220 69 A C 2.135 179.678 177.584 -0.068 0.000 1.159 69 A CA 2.025 54.045 52.037 -0.028 0.000 0.656 69 A CB -1.172 17.843 19.000 0.025 0.000 0.800 69 A HN 0.542 nan 8.150 nan 0.000 0.453 70 T N -0.610 113.925 114.554 -0.033 0.000 2.821 70 T HA -0.080 4.274 4.350 0.006 0.000 0.267 70 T C 1.818 176.555 174.700 0.063 0.000 1.046 70 T CA 1.514 63.616 62.100 0.003 0.000 1.139 70 T CB -0.266 68.604 68.868 0.003 0.000 0.871 70 T HN 0.189 nan 8.240 nan 0.000 0.454 71 V N 1.489 121.383 119.914 -0.033 0.000 2.407 71 V HA 0.077 4.201 4.120 0.006 0.000 0.245 71 V C 0.958 176.980 176.094 -0.120 0.000 1.041 71 V CA 0.986 63.280 62.300 -0.010 0.000 1.040 71 V CB -0.388 31.341 31.823 -0.156 0.000 0.671 71 V HN 0.456 nan 8.190 nan 0.000 0.455 72 N N -0.523 117.965 118.700 -0.354 0.000 2.640 72 N HA 0.280 5.024 4.740 0.006 0.000 0.262 72 N C -2.207 173.156 175.510 -0.244 0.000 1.174 72 N CA -1.511 51.334 53.050 -0.342 0.000 0.791 72 N CB 1.867 40.073 38.487 -0.469 0.000 1.279 72 N HN -0.088 nan 8.380 nan 0.000 0.535 73 P HA -0.065 nan 4.420 nan 0.000 0.215 73 P C -0.557 176.513 177.300 -0.384 0.000 1.153 73 P CA 1.429 64.359 63.100 -0.283 0.000 0.853 73 P CB 0.056 31.551 31.700 -0.342 0.000 0.788 74 Y N -0.788 119.413 120.300 -0.165 0.000 2.356 74 Y HA 0.381 4.935 4.550 0.006 0.000 0.334 74 Y C 0.145 175.811 175.900 -0.389 0.000 0.958 74 Y CA -0.422 57.505 58.100 -0.288 0.000 1.196 74 Y CB 0.668 39.031 38.460 -0.161 0.000 1.137 74 Y HN -0.316 nan 8.280 nan 0.000 0.485 75 T N 4.841 119.161 114.554 -0.390 0.000 2.809 75 T HA 0.569 4.923 4.350 0.006 0.000 0.284 75 T C -0.931 173.499 174.700 -0.450 0.000 0.992 75 T CA -0.621 61.337 62.100 -0.237 0.000 0.957 75 T CB 0.344 69.202 68.868 -0.017 0.000 0.942 75 T HN 0.146 nan 8.240 nan 0.000 0.439 76 F N 0.827 120.829 119.950 0.088 0.000 2.508 76 F HA 0.637 5.167 4.527 0.006 0.000 0.325 76 F C 1.193 177.019 175.800 0.044 0.000 1.090 76 F CA -1.314 56.721 58.000 0.058 0.000 0.945 76 F CB 1.436 40.461 39.000 0.041 0.000 1.156 76 F HN 0.647 nan 8.300 nan 0.000 0.463 77 A N 1.062 124.011 122.820 0.215 0.000 1.872 77 A HA -0.065 4.259 4.320 0.006 0.000 0.214 77 A C 0.907 178.554 177.584 0.105 0.000 1.187 77 A CA 0.657 52.766 52.037 0.120 0.000 0.614 77 A CB -0.521 18.531 19.000 0.086 0.000 0.826 77 A HN 0.751 nan 8.150 nan 0.000 0.442 78 E N 1.446 121.710 120.200 0.107 0.000 2.290 78 E HA 0.141 4.495 4.350 0.006 0.000 0.277 78 E C -2.265 174.370 176.600 0.058 0.000 1.035 78 E CA -2.152 54.284 56.400 0.061 0.000 0.873 78 E CB 0.731 30.448 29.700 0.029 0.000 1.029 78 E HN 0.197 nan 8.360 nan 0.000 0.419 79 P HA 0.022 nan 4.420 nan 0.000 0.230 79 P C -0.687 176.626 177.300 0.023 0.000 1.791 79 P CA 0.131 63.256 63.100 0.042 0.000 1.020 79 P CB 0.350 32.073 31.700 0.039 0.000 1.977 80 T N -0.365 114.193 114.554 0.007 0.000 2.742 80 T HA 0.324 4.677 4.350 0.006 0.000 0.282 80 T C -0.491 174.199 174.700 -0.017 0.000 1.025 80 T CA -0.550 61.541 62.100 -0.015 0.000 1.020 80 T CB 1.255 70.094 68.868 -0.048 0.000 1.317 80 T HN -0.009 nan 8.240 nan 0.000 0.538 81 S N 1.528 117.217 115.700 -0.017 0.000 2.537 81 S HA 0.207 4.681 4.470 0.006 0.000 0.286 81 S C -1.614 172.947 174.600 -0.066 0.000 1.299 81 S CA -0.995 57.219 58.200 0.024 0.000 1.067 81 S CB 0.528 63.807 63.200 0.131 0.000 0.864 81 S HN 0.479 nan 8.310 nan 0.000 0.494 82 P HA -0.194 nan 4.420 nan 0.000 0.216 82 P C 1.315 178.456 177.300 -0.264 0.000 1.150 82 P CA 1.392 64.378 63.100 -0.190 0.000 0.843 82 P CB -0.180 31.480 31.700 -0.065 0.000 0.787 83 H N -0.885 118.060 119.070 -0.209 0.000 2.457 83 H HA -0.017 4.543 4.556 0.006 0.000 0.294 83 H C 1.810 177.028 175.328 -0.183 0.000 1.064 83 H CA 1.002 56.938 56.048 -0.187 0.000 1.330 83 H CB -1.223 28.466 29.762 -0.122 0.000 1.395 83 H HN 0.164 nan 8.280 nan 0.000 0.541 84 I N 0.282 120.409 120.570 -0.739 0.000 2.162 84 I HA -0.191 3.983 4.170 0.006 0.000 0.238 84 I C 2.640 178.541 176.117 -0.359 0.000 1.076 84 I CA 1.062 62.030 61.300 -0.554 0.000 1.353 84 I CB -0.167 37.559 38.000 -0.457 0.000 1.063 84 I HN 0.160 nan 8.210 nan 0.000 0.408 85 I N 0.034 120.374 120.570 -0.384 0.000 2.394 85 I HA -0.248 3.926 4.170 0.006 0.000 0.251 85 I C 2.655 178.465 176.117 -0.512 0.000 1.136 85 I CA 1.270 62.338 61.300 -0.386 0.000 1.425 85 I CB -0.248 37.528 38.000 -0.373 0.000 1.079 85 I HN 0.148 nan 8.210 nan 0.000 0.425 86 S N 0.415 115.702 115.700 -0.687 0.000 2.359 86 S HA -0.212 4.261 4.470 0.006 0.000 0.224 86 S C 2.326 176.824 174.600 -0.171 0.000 1.035 86 S CA 1.558 59.483 58.200 -0.460 0.000 1.018 86 S CB -0.612 62.354 63.200 -0.390 0.000 0.876 86 S HN 0.592 nan 8.310 nan 0.000 0.448 87 A N 0.732 123.451 122.820 -0.168 0.000 1.877 87 A HA -0.134 4.190 4.320 0.006 0.000 0.216 87 A C 2.181 179.720 177.584 -0.075 0.000 1.186 87 A CA 1.949 53.929 52.037 -0.094 0.000 0.620 87 A CB -1.124 17.816 19.000 -0.100 0.000 0.822 87 A HN 0.727 nan 8.150 nan 0.000 0.443 88 Q N -0.249 119.489 119.800 -0.103 0.000 2.061 88 Q HA -0.203 4.141 4.340 0.006 0.000 0.204 88 Q C 1.747 177.735 176.000 -0.019 0.000 0.984 88 Q CA 2.107 57.873 55.803 -0.063 0.000 0.846 88 Q CB -0.186 28.506 28.738 -0.076 0.000 0.902 88 Q HN 0.750 nan 8.270 nan 0.000 0.421 89 E N -1.436 118.764 120.200 -0.001 0.000 2.435 89 E HA 0.076 4.429 4.350 0.006 0.000 0.195 89 E C 0.434 177.076 176.600 0.070 0.000 1.029 89 E CA 0.334 56.773 56.400 0.065 0.000 0.865 89 E CB 0.293 30.090 29.700 0.161 0.000 0.833 89 E HN 0.596 nan 8.360 nan 0.000 0.510 90 G N 2.460 111.288 108.800 0.047 0.000 2.182 90 G HA2 -0.330 3.634 3.960 0.006 0.000 0.248 90 G HA3 -0.330 3.634 3.960 0.006 0.000 0.248 90 G C 0.124 175.076 174.900 0.087 0.000 1.042 90 G CA 0.444 45.575 45.100 0.051 0.000 0.775 90 G HN 0.227 nan 8.290 nan 0.000 0.501 91 R N 0.454 121.034 120.500 0.132 0.000 2.415 91 R HA 0.509 4.853 4.340 0.006 0.000 0.292 91 R C -2.627 173.780 176.300 0.179 0.000 1.295 91 R CA -1.908 54.310 56.100 0.197 0.000 1.137 91 R CB 1.276 31.760 30.300 0.307 0.000 1.135 91 R HN 0.089 nan 8.270 nan 0.000 0.560 92 P HA -0.040 nan 4.420 nan 0.000 0.264 92 P C -0.569 176.726 177.300 -0.007 0.000 1.183 92 P CA 0.296 63.424 63.100 0.047 0.000 0.763 92 P CB 0.587 32.314 31.700 0.045 0.000 0.807 93 I N 2.575 123.059 120.570 -0.143 0.000 2.291 93 I HA 0.160 4.334 4.170 0.006 0.000 0.292 93 I C 0.801 176.832 176.117 -0.142 0.000 1.064 93 I CA -0.442 60.583 61.300 -0.458 0.000 1.269 93 I CB 0.580 38.281 38.000 -0.499 0.000 1.418 93 I HN 0.288 nan 8.210 nan 0.000 0.485 94 E N 4.584 124.769 120.200 -0.025 0.000 2.200 94 E HA 0.146 4.500 4.350 0.006 0.000 0.283 94 E C 0.889 177.531 176.600 0.070 0.000 1.015 94 E CA -0.035 56.394 56.400 0.050 0.000 0.819 94 E CB 1.589 31.362 29.700 0.121 0.000 1.081 94 E HN 0.495 nan 8.360 nan 0.000 0.397 95 S N 3.907 119.598 115.700 -0.015 0.000 2.374 95 S HA -0.171 4.303 4.470 0.006 0.000 0.227 95 S C 1.561 176.266 174.600 0.175 0.000 1.037 95 S CA 1.263 59.523 58.200 0.101 0.000 1.024 95 S CB -0.177 62.991 63.200 -0.052 0.000 0.861 95 S HN 0.616 nan 8.310 nan 0.000 0.456 96 L N 1.250 122.535 121.223 0.103 0.000 2.083 96 L HA -0.023 4.321 4.340 0.006 0.000 0.209 96 L C 2.472 179.427 176.870 0.140 0.000 1.083 96 L CA 1.258 56.169 54.840 0.118 0.000 0.752 96 L CB -1.030 41.066 42.059 0.061 0.000 0.899 96 L HN 0.209 nan 8.230 nan 0.000 0.433 97 V N -1.045 118.955 119.914 0.145 0.000 2.358 97 V HA -0.299 3.825 4.120 0.006 0.000 0.246 97 V C 2.469 178.668 176.094 0.175 0.000 1.047 97 V CA 1.671 64.053 62.300 0.137 0.000 1.035 97 V CB -0.397 31.518 31.823 0.154 0.000 0.658 97 V HN 0.374 nan 8.190 nan 0.000 0.452 98 M N -0.335 119.376 119.600 0.185 0.000 2.080 98 M HA -0.186 4.298 4.480 0.006 0.000 0.260 98 M C 2.420 178.950 176.300 0.384 0.000 1.068 98 M CA 2.111 57.467 55.300 0.093 0.000 1.109 98 M CB -0.558 31.736 32.600 -0.511 0.000 1.342 98 M HN 0.279 nan 8.290 nan 0.000 0.405 99 S N 0.422 116.431 115.700 0.514 0.000 2.383 99 S HA -0.042 4.432 4.470 0.006 0.000 0.227 99 S C 2.108 176.856 174.600 0.247 0.000 1.026 99 S CA 1.180 59.679 58.200 0.500 0.000 0.981 99 S CB -0.370 63.069 63.200 0.397 0.000 0.818 99 S HN 0.550 nan 8.310 nan 0.000 0.472 100 A N 1.509 124.432 122.820 0.171 0.000 1.933 100 A HA 0.040 4.364 4.320 0.006 0.000 0.218 100 A C 2.309 179.917 177.584 0.039 0.000 1.175 100 A CA 1.743 53.830 52.037 0.084 0.000 0.628 100 A CB -1.365 17.672 19.000 0.061 0.000 0.814 100 A HN 0.518 nan 8.150 nan 0.000 0.444 101 G N -0.317 108.524 108.800 0.068 0.000 2.422 101 G HA2 -0.118 3.845 3.960 0.006 0.000 0.218 101 G HA3 -0.118 3.845 3.960 0.006 0.000 0.218 101 G C 1.461 176.124 174.900 -0.394 0.000 1.146 101 G CA 1.191 46.257 45.100 -0.056 0.000 0.769 101 G HN 0.479 nan 8.290 nan 0.000 0.547 102 L N 0.921 121.961 121.223 -0.304 0.000 2.027 102 L HA 0.057 4.401 4.340 0.006 0.000 0.206 102 L C 2.796 179.568 176.870 -0.162 0.000 1.074 102 L CA 1.482 56.129 54.840 -0.322 0.000 0.745 102 L CB -0.522 41.600 42.059 0.106 0.000 0.898 102 L HN 0.046 nan 8.230 nan 0.000 0.433 103 R N 0.220 120.684 120.500 -0.060 0.000 2.105 103 R HA -0.107 4.237 4.340 0.006 0.000 0.239 103 R C 2.166 178.430 176.300 -0.059 0.000 1.135 103 R CA 1.378 57.452 56.100 -0.043 0.000 0.967 103 R CB -1.461 28.833 30.300 -0.011 0.000 0.861 103 R HN 0.539 nan 8.270 nan 0.000 0.442 104 A N 1.397 124.170 122.820 -0.079 0.000 1.898 104 A HA -0.064 4.260 4.320 0.006 0.000 0.216 104 A C 2.428 179.966 177.584 -0.075 0.000 1.181 104 A CA 0.936 52.933 52.037 -0.066 0.000 0.620 104 A CB -0.495 18.465 19.000 -0.067 0.000 0.819 104 A HN 0.169 nan 8.150 nan 0.000 0.442 105 L N -0.724 120.420 121.223 -0.132 0.000 2.046 105 L HA -0.191 4.153 4.340 0.006 0.000 0.208 105 L C 2.446 179.285 176.870 -0.050 0.000 1.077 105 L CA 1.553 56.332 54.840 -0.101 0.000 0.747 105 L CB -0.598 41.360 42.059 -0.168 0.000 0.896 105 L HN 0.460 nan 8.230 nan 0.000 0.432 106 E N -0.272 119.893 120.200 -0.059 0.000 2.331 106 E HA -0.252 4.102 4.350 0.006 0.000 0.199 106 E C 2.108 178.702 176.600 -0.010 0.000 1.008 106 E CA 0.659 57.041 56.400 -0.030 0.000 0.843 106 E CB -0.016 29.660 29.700 -0.040 0.000 0.761 106 E HN 0.559 nan 8.360 nan 0.000 0.507 107 Q N -0.002 119.790 119.800 -0.013 0.000 2.224 107 Q HA -0.175 4.169 4.340 0.006 0.000 0.203 107 Q C 1.944 177.951 176.000 0.011 0.000 0.970 107 Q CA 1.370 57.172 55.803 -0.001 0.000 0.865 107 Q CB 0.117 28.852 28.738 -0.005 0.000 0.922 107 Q HN 0.428 nan 8.270 nan 0.000 0.445 108 Q N -1.710 118.099 119.800 0.015 0.000 2.245 108 Q HA 0.412 4.756 4.340 0.006 0.000 0.250 108 Q C 0.023 176.053 176.000 0.051 0.000 0.830 108 Q CA 0.027 55.848 55.803 0.029 0.000 0.950 108 Q CB 0.922 29.674 28.738 0.023 0.000 1.124 108 Q HN 0.067 nan 8.270 nan 0.000 0.502 109 A N 1.907 124.761 122.820 0.057 0.000 2.355 109 A HA 0.481 4.804 4.320 0.006 0.000 0.324 109 A C -0.780 176.874 177.584 0.116 0.000 1.117 109 A CA -0.396 51.700 52.037 0.099 0.000 0.785 109 A CB 1.156 20.219 19.000 0.105 0.000 1.254 109 A HN 0.259 nan 8.150 nan 0.000 0.453 110 D N -1.119 119.395 120.400 0.190 0.000 2.398 110 D HA 0.089 4.733 4.640 0.006 0.000 0.210 110 D C -0.427 176.023 176.300 0.250 0.000 1.094 110 D CA 0.068 54.194 54.000 0.210 0.000 0.839 110 D CB 0.056 41.016 40.800 0.267 0.000 0.963 110 D HN 0.441 nan 8.370 nan 0.000 0.506 111 W N 1.104 122.414 121.300 0.016 0.000 2.802 111 W HA 0.510 5.173 4.660 0.006 0.000 0.331 111 W C -1.797 174.717 176.519 -0.009 0.000 1.021 111 W CA -0.710 56.574 57.345 -0.103 0.000 1.259 111 W CB 1.514 30.794 29.460 -0.300 0.000 1.323 111 W HN -0.309 nan 8.180 nan 0.000 0.432 112 V N 7.180 127.018 119.914 -0.126 0.000 2.495 112 V HA 0.457 4.581 4.120 0.006 0.000 0.298 112 V C -0.595 175.415 176.094 -0.139 0.000 1.031 112 V CA -1.073 61.209 62.300 -0.031 0.000 0.871 112 V CB 1.619 33.419 31.823 -0.038 0.000 0.988 112 V HN 0.408 nan 8.190 nan 0.000 0.432 113 L N 6.266 127.521 121.223 0.054 0.000 2.313 113 L HA 0.691 5.034 4.340 0.006 0.000 0.283 113 L C -0.851 176.111 176.870 0.155 0.000 1.013 113 L CA -0.244 54.636 54.840 0.068 0.000 0.816 113 L CB 1.867 44.049 42.059 0.205 0.000 1.236 113 L HN 0.474 nan 8.230 nan 0.000 0.419 114 V N 5.293 125.307 119.914 0.167 0.000 2.384 114 V HA 0.426 4.550 4.120 0.006 0.000 0.287 114 V C -0.061 176.030 176.094 -0.004 0.000 1.020 114 V CA -0.700 61.761 62.300 0.269 0.000 0.850 114 V CB 1.824 33.987 31.823 0.567 0.000 0.987 114 V HN 0.764 nan 8.190 nan 0.000 0.436 115 E N 2.929 123.080 120.200 -0.083 0.000 2.158 115 E HA 0.621 4.975 4.350 0.006 0.000 0.271 115 E C 0.256 176.655 176.600 -0.335 0.000 0.911 115 E CA -0.383 55.832 56.400 -0.308 0.000 0.767 115 E CB 1.872 31.479 29.700 -0.156 0.000 1.120 115 E HN 0.810 nan 8.360 nan 0.000 0.405 116 G N 2.084 110.508 108.800 -0.626 0.000 2.525 116 G HA2 0.543 4.507 3.960 0.006 0.000 0.287 116 G HA3 0.543 4.507 3.960 0.006 0.000 0.287 116 G C -0.826 173.825 174.900 -0.416 0.000 1.350 116 G CA -0.222 44.461 45.100 -0.695 0.000 1.039 116 G HN 0.575 nan 8.290 nan 0.000 0.513 117 A N -1.396 121.194 122.820 -0.383 0.000 2.317 117 A HA 0.792 5.116 4.320 0.006 0.000 0.327 117 A C 0.927 178.475 177.584 -0.060 0.000 1.178 117 A CA 0.726 52.722 52.037 -0.067 0.000 0.817 117 A CB 0.390 19.471 19.000 0.134 0.000 1.189 117 A HN 2.577 nan 8.150 nan 0.000 0.489 118 G N 1.294 110.082 108.800 -0.020 0.000 2.552 118 G HA2 0.225 4.188 3.960 0.006 0.000 0.265 118 G HA3 0.225 4.188 3.960 0.006 0.000 0.265 118 G C 0.668 175.568 174.900 -0.000 0.000 1.234 118 G CA 0.227 45.331 45.100 0.007 0.000 0.944 118 G HN 2.004 nan 8.290 nan 0.000 0.568 119 G N -2.412 106.413 108.800 0.042 0.000 2.671 119 G HA2 0.457 4.421 3.960 0.006 0.000 0.275 119 G HA3 0.457 4.421 3.960 0.006 0.000 0.275 119 G C 0.900 175.884 174.900 0.140 0.000 1.368 119 G CA 0.568 45.720 45.100 0.086 0.000 1.044 119 G HN 0.971 nan 8.290 nan 0.000 0.543 120 W N -0.604 120.676 121.300 -0.033 0.000 2.317 120 W HA -0.101 4.562 4.660 0.006 0.000 0.318 120 W C 0.916 177.382 176.519 -0.089 0.000 1.227 120 W CA 0.854 58.126 57.345 -0.123 0.000 1.269 120 W CB -0.098 29.152 29.460 -0.349 0.000 1.155 120 W HN 0.213 nan 8.180 nan 0.000 0.484 121 F N 1.549 121.526 119.950 0.046 0.000 2.777 121 F HA 0.133 4.663 4.527 0.006 0.000 0.291 121 F C 0.654 176.412 175.800 -0.069 0.000 1.187 121 F CA 0.254 58.206 58.000 -0.079 0.000 1.406 121 F CB -0.875 38.147 39.000 0.037 0.000 0.982 121 F HN -0.437 nan 8.300 nan 0.000 0.509 122 T N 3.514 118.140 114.554 0.119 0.000 2.793 122 T HA 0.067 4.421 4.350 0.006 0.000 0.289 122 T C -2.311 172.393 174.700 0.007 0.000 0.956 122 T CA -0.884 61.273 62.100 0.095 0.000 1.177 122 T CB 0.249 69.209 68.868 0.153 0.000 0.897 122 T HN -0.079 nan 8.240 nan 0.000 0.533 123 P HA 0.191 nan 4.420 nan 0.000 0.268 123 P C 0.329 177.522 177.300 -0.178 0.000 1.204 123 P CA -0.117 62.839 63.100 -0.241 0.000 0.768 123 P CB 0.623 31.971 31.700 -0.586 0.000 0.842 124 L N 0.901 121.951 121.223 -0.289 0.000 2.537 124 L HA 0.152 4.495 4.340 0.006 0.000 0.224 124 L C 1.178 178.004 176.870 -0.074 0.000 1.065 124 L CA 0.563 55.235 54.840 -0.281 0.000 0.860 124 L CB 0.065 41.733 42.059 -0.653 0.000 1.086 124 L HN 0.475 nan 8.230 nan 0.000 0.482 125 S N -2.817 112.878 115.700 -0.008 0.000 2.819 125 S HA 0.279 4.753 4.470 0.006 0.000 0.299 125 S C -0.111 174.505 174.600 0.026 0.000 1.192 125 S CA -0.643 57.602 58.200 0.075 0.000 0.847 125 S CB 1.298 64.585 63.200 0.145 0.000 1.224 125 S HN -0.092 nan 8.310 nan 0.000 0.537 126 D N 1.144 121.572 120.400 0.047 0.000 2.312 126 D HA 0.085 4.729 4.640 0.006 0.000 0.211 126 D C 1.456 177.753 176.300 -0.005 0.000 0.964 126 D CA 1.812 55.816 54.000 0.008 0.000 0.877 126 D CB -0.121 40.697 40.800 0.030 0.000 0.924 126 D HN 0.759 nan 8.370 nan 0.000 0.515 127 T N -2.809 111.767 114.554 0.038 0.000 3.132 127 T HA 0.227 4.581 4.350 0.006 0.000 0.274 127 T C -0.132 174.653 174.700 0.140 0.000 1.011 127 T CA -0.690 61.441 62.100 0.051 0.000 0.899 127 T CB -0.221 68.666 68.868 0.032 0.000 1.089 127 T HN -0.081 nan 8.240 nan 0.000 0.543 128 F N 2.750 122.654 119.950 -0.076 0.000 2.588 128 F HA 0.616 5.148 4.527 0.007 0.000 0.318 128 F C -0.550 175.194 175.800 -0.094 0.000 1.155 128 F CA -1.020 56.935 58.000 -0.074 0.000 0.967 128 F CB 1.724 40.675 39.000 -0.080 0.000 1.236 128 F HN 0.216 nan 8.300 nan 0.000 0.455 129 T N 1.814 116.191 114.554 -0.294 0.000 2.949 129 T HA 0.378 4.732 4.350 0.006 0.000 0.287 129 T C 0.735 175.091 174.700 -0.574 0.000 1.034 129 T CA -0.384 61.496 62.100 -0.366 0.000 1.018 129 T CB 1.117 69.937 68.868 -0.079 0.000 1.135 129 T HN 0.445 nan 8.240 nan 0.000 0.532 130 F N 1.274 120.928 119.950 -0.494 0.000 2.126 130 F HA 0.058 4.589 4.527 0.007 0.000 0.299 130 F C 2.848 178.316 175.800 -0.553 0.000 1.096 130 F CA 1.725 59.450 58.000 -0.459 0.000 1.255 130 F CB -1.030 37.783 39.000 -0.312 0.000 0.997 130 F HN 0.814 nan 8.300 nan 0.000 0.479 131 A N -0.140 122.338 122.820 -0.570 0.000 1.948 131 A HA -0.254 4.069 4.320 0.006 0.000 0.220 131 A C 2.065 179.451 177.584 -0.330 0.000 1.177 131 A CA 2.210 53.686 52.037 -0.935 0.000 0.636 131 A CB -0.942 17.451 19.000 -1.011 0.000 0.815 131 A HN 0.388 nan 8.150 nan 0.000 0.449 132 D N -1.707 118.624 120.400 -0.115 0.000 2.117 132 D HA -0.175 4.469 4.640 0.006 0.000 0.197 132 D C 1.609 177.989 176.300 0.134 0.000 0.987 132 D CA 1.402 55.446 54.000 0.074 0.000 0.829 132 D CB -0.444 40.502 40.800 0.243 0.000 0.961 132 D HN 0.784 nan 8.370 nan 0.000 0.460 133 W N 1.736 123.023 121.300 -0.020 0.000 2.379 133 W HA -0.178 4.485 4.660 0.007 0.000 0.307 133 W C 2.144 178.629 176.519 -0.057 0.000 1.200 133 W CA 1.085 58.452 57.345 0.037 0.000 1.297 133 W CB -0.415 29.018 29.460 -0.043 0.000 1.140 133 W HN -0.255 nan 8.180 nan 0.000 0.507 134 V N 0.525 120.328 119.914 -0.184 0.000 2.332 134 V HA -0.362 3.762 4.120 0.006 0.000 0.248 134 V C 2.231 178.169 176.094 -0.261 0.000 1.055 134 V CA 2.533 64.590 62.300 -0.406 0.000 1.038 134 V CB -1.517 29.975 31.823 -0.551 0.000 0.651 134 V HN 0.223 nan 8.190 nan 0.000 0.450 135 T N -0.623 113.857 114.554 -0.123 0.000 2.788 135 T HA -0.277 4.077 4.350 0.006 0.000 0.268 135 T C 1.902 176.545 174.700 -0.095 0.000 1.044 135 T CA 1.880 63.957 62.100 -0.038 0.000 1.139 135 T CB -0.239 68.653 68.868 0.040 0.000 0.867 135 T HN 0.597 nan 8.240 nan 0.000 0.454 136 Q N 0.589 120.307 119.800 -0.135 0.000 2.079 136 Q HA -0.141 4.203 4.340 0.006 0.000 0.200 136 Q C 1.858 177.716 176.000 -0.236 0.000 0.974 136 Q CA 1.189 56.904 55.803 -0.147 0.000 0.840 136 Q CB 0.000 28.671 28.738 -0.111 0.000 0.898 136 Q HN 0.372 nan 8.270 nan 0.000 0.430 137 E N 0.299 120.244 120.200 -0.424 0.000 2.482 137 E HA -0.079 4.275 4.350 0.006 0.000 0.196 137 E C 0.010 176.450 176.600 -0.267 0.000 1.047 137 E CA 0.216 56.361 56.400 -0.424 0.000 0.869 137 E CB 0.266 29.522 29.700 -0.741 0.000 0.836 137 E HN 0.349 nan 8.360 nan 0.000 0.520 138 Q N -0.382 119.298 119.800 -0.200 0.000 2.453 138 Q HA -0.209 4.135 4.340 0.006 0.000 0.294 138 Q C -0.374 175.557 176.000 -0.114 0.000 1.295 138 Q CA 0.614 56.346 55.803 -0.120 0.000 0.853 138 Q CB -2.345 26.337 28.738 -0.093 0.000 1.193 138 Q HN 0.349 nan 8.270 nan 0.000 0.461 139 L N 1.385 122.531 121.223 -0.128 0.000 2.380 139 L HA 0.251 4.595 4.340 0.006 0.000 0.273 139 L C -1.582 175.292 176.870 0.007 0.000 1.138 139 L CA -1.715 53.078 54.840 -0.078 0.000 0.832 139 L CB 0.189 42.223 42.059 -0.043 0.000 1.124 139 L HN -0.092 nan 8.230 nan 0.000 0.454 140 P HA 0.102 nan 4.420 nan 0.000 0.271 140 P C -0.878 176.543 177.300 0.203 0.000 1.216 140 P CA -0.211 62.942 63.100 0.088 0.000 0.776 140 P CB 0.821 32.577 31.700 0.093 0.000 0.881 141 V N 4.389 124.419 119.914 0.193 0.000 2.513 141 V HA 0.403 4.526 4.120 0.006 0.000 0.299 141 V C 0.350 176.545 176.094 0.168 0.000 1.035 141 V CA -0.535 61.908 62.300 0.238 0.000 0.889 141 V CB 1.492 33.422 31.823 0.177 0.000 0.988 141 V HN 0.392 nan 8.190 nan 0.000 0.440 142 I N 5.079 125.741 120.570 0.154 0.000 2.378 142 I HA 0.379 4.552 4.170 0.006 0.000 0.291 142 I C -0.713 175.455 176.117 0.085 0.000 0.992 142 I CA -0.673 60.683 61.300 0.093 0.000 1.154 142 I CB 1.773 39.797 38.000 0.040 0.000 1.315 142 I HN 0.417 nan 8.210 nan 0.000 0.448 143 L N 8.685 129.972 121.223 0.106 0.000 2.275 143 L HA 0.472 4.816 4.340 0.006 0.000 0.288 143 L C -0.586 176.369 176.870 0.141 0.000 1.046 143 L CA -0.177 54.719 54.840 0.093 0.000 0.805 143 L CB 1.385 43.475 42.059 0.051 0.000 1.193 143 L HN 0.285 nan 8.230 nan 0.000 0.426 144 V N 6.226 126.200 119.914 0.101 0.000 2.383 144 V HA 0.402 4.526 4.120 0.006 0.000 0.275 144 V C -0.185 175.990 176.094 0.136 0.000 1.036 144 V CA -0.611 61.764 62.300 0.125 0.000 0.889 144 V CB 1.440 33.304 31.823 0.069 0.000 0.985 144 V HN 0.541 nan 8.190 nan 0.000 0.459 145 V N 4.292 124.332 119.914 0.209 0.000 2.357 145 V HA 0.557 4.680 4.120 0.006 0.000 0.284 145 V C 0.844 177.044 176.094 0.176 0.000 1.018 145 V CA -0.481 61.925 62.300 0.177 0.000 0.841 145 V CB 1.519 33.452 31.823 0.184 0.000 0.991 145 V HN 0.946 nan 8.190 nan 0.000 0.437 146 G N 3.776 112.655 108.800 0.131 0.000 2.364 146 G HA2 0.419 4.383 3.960 0.006 0.000 0.267 146 G HA3 0.419 4.383 3.960 0.006 0.000 0.267 146 G C -0.291 174.682 174.900 0.122 0.000 1.233 146 G CA -0.246 44.926 45.100 0.120 0.000 0.885 146 G HN 0.574 nan 8.290 nan 0.000 0.490 147 V N 4.100 124.093 119.914 0.132 0.000 2.387 147 V HA 0.394 4.517 4.120 0.006 0.000 0.260 147 V C 0.483 176.583 176.094 0.011 0.000 1.054 147 V CA 0.071 62.439 62.300 0.114 0.000 0.967 147 V CB -0.473 31.451 31.823 0.168 0.000 1.036 147 V HN 0.985 nan 8.190 nan 0.000 0.481 148 K N 3.773 124.139 120.400 -0.057 0.000 2.571 148 K HA 0.632 4.956 4.320 0.006 0.000 0.289 148 K C -1.301 175.172 176.600 -0.212 0.000 1.028 148 K CA -1.227 54.970 56.287 -0.151 0.000 0.895 148 K CB 1.616 34.086 32.500 -0.051 0.000 1.534 148 K HN 0.269 nan 8.250 nan 0.000 0.421 149 L N 1.060 122.157 121.223 -0.212 0.000 2.455 149 L HA 0.313 4.657 4.340 0.006 0.000 0.272 149 L C 1.012 177.877 176.870 -0.009 0.000 1.174 149 L CA 2.279 57.053 54.840 -0.110 0.000 0.869 149 L CB 0.385 42.398 42.059 -0.077 0.000 1.130 149 L HN 1.023 nan 8.230 nan 0.000 0.474 150 G N 2.022 110.852 108.800 0.050 0.000 2.213 150 G HA2 -0.329 3.635 3.960 0.006 0.000 0.226 150 G HA3 -0.329 3.635 3.960 0.006 0.000 0.226 150 G C 0.949 175.763 174.900 -0.144 0.000 0.992 150 G CA 0.440 45.491 45.100 -0.083 0.000 0.632 150 G HN 1.126 nan 8.290 nan 0.000 0.511 151 C N 0.101 119.425 119.300 0.040 0.000 2.468 151 C HA 0.528 4.992 4.460 0.006 0.000 0.277 151 C C 2.528 177.520 174.990 0.003 0.000 1.400 151 C CA 0.847 59.898 59.018 0.055 0.000 1.770 151 C CB -1.275 26.536 27.740 0.118 0.000 1.905 151 C HN 0.486 nan 8.230 nan 0.000 0.519 152 I N 2.426 122.988 120.570 -0.012 0.000 2.179 152 I HA -0.175 3.998 4.170 0.006 0.000 0.242 152 I C 2.791 178.839 176.117 -0.115 0.000 1.088 152 I CA 2.258 63.489 61.300 -0.115 0.000 1.357 152 I CB -0.705 37.181 38.000 -0.190 0.000 1.051 152 I HN 0.422 nan 8.210 nan 0.000 0.409 153 N N 0.786 119.412 118.700 -0.123 0.000 2.043 153 N HA -0.239 4.505 4.740 0.006 0.000 0.193 153 N C 1.910 177.395 175.510 -0.041 0.000 1.037 153 N CA 1.918 54.901 53.050 -0.111 0.000 0.851 153 N CB -0.298 38.091 38.487 -0.164 0.000 1.027 153 N HN 0.422 nan 8.380 nan 0.000 0.422 154 H N -1.161 117.901 119.070 -0.014 0.000 2.423 154 H HA 0.088 4.647 4.556 0.006 0.000 0.297 154 H C 1.861 177.158 175.328 -0.052 0.000 1.075 154 H CA 0.815 56.855 56.048 -0.012 0.000 1.342 154 H CB 0.054 29.822 29.762 0.010 0.000 1.395 154 H HN 0.396 nan 8.280 nan 0.000 0.530 155 A N 0.952 123.782 122.820 0.017 0.000 1.897 155 A HA -0.136 4.188 4.320 0.006 0.000 0.215 155 A C 2.257 179.762 177.584 -0.132 0.000 1.181 155 A CA 1.087 53.065 52.037 -0.097 0.000 0.620 155 A CB -0.229 18.643 19.000 -0.213 0.000 0.821 155 A HN 0.203 nan 8.150 nan 0.000 0.443 156 M N -0.343 119.186 119.600 -0.117 0.000 2.117 156 M HA -0.051 4.433 4.480 0.006 0.000 0.262 156 M C 2.178 178.428 176.300 -0.085 0.000 1.065 156 M CA 1.241 56.471 55.300 -0.117 0.000 1.114 156 M CB -1.293 31.246 32.600 -0.101 0.000 1.361 156 M HN 0.403 nan 8.290 nan 0.000 0.408 157 L N -0.694 120.512 121.223 -0.028 0.000 1.989 157 L HA -0.236 4.108 4.340 0.006 0.000 0.211 157 L C 2.447 179.285 176.870 -0.054 0.000 1.071 157 L CA 1.558 56.401 54.840 0.005 0.000 0.749 157 L CB -1.214 40.893 42.059 0.081 0.000 0.890 157 L HN 0.294 nan 8.230 nan 0.000 0.431 158 T N -0.108 114.394 114.554 -0.086 0.000 2.708 158 T HA -0.180 4.174 4.350 0.006 0.000 0.266 158 T C 2.020 176.533 174.700 -0.311 0.000 1.037 158 T CA 1.314 63.291 62.100 -0.206 0.000 1.146 158 T CB -0.353 68.425 68.868 -0.150 0.000 0.865 158 T HN 0.443 nan 8.240 nan 0.000 0.435 159 A N 1.578 124.254 122.820 -0.241 0.000 1.908 159 A HA -0.203 4.121 4.320 0.006 0.000 0.218 159 A C 2.332 179.746 177.584 -0.283 0.000 1.181 159 A CA 1.591 53.474 52.037 -0.255 0.000 0.627 159 A CB -0.649 18.224 19.000 -0.213 0.000 0.818 159 A HN 0.556 nan 8.150 nan 0.000 0.445 160 Q N -0.740 118.904 119.800 -0.261 0.000 2.123 160 Q HA -0.071 4.272 4.340 0.006 0.000 0.199 160 Q C 2.179 177.915 176.000 -0.441 0.000 0.966 160 Q CA 1.409 56.987 55.803 -0.375 0.000 0.845 160 Q CB -0.302 28.270 28.738 -0.277 0.000 0.907 160 Q HN 0.496 nan 8.270 nan 0.000 0.439 161 V N 1.224 121.003 119.914 -0.225 0.000 2.358 161 V HA -0.245 3.879 4.120 0.006 0.000 0.246 161 V C 2.136 178.067 176.094 -0.272 0.000 1.047 161 V CA 1.472 63.709 62.300 -0.106 0.000 1.035 161 V CB -0.366 31.405 31.823 -0.087 0.000 0.658 161 V HN 0.313 nan 8.190 nan 0.000 0.452 162 I N -0.573 119.674 120.570 -0.538 0.000 2.226 162 I HA -0.289 3.884 4.170 0.006 0.000 0.245 162 I C 2.627 178.600 176.117 -0.241 0.000 1.100 162 I CA 1.530 62.503 61.300 -0.545 0.000 1.374 162 I CB -0.351 37.238 38.000 -0.685 0.000 1.057 162 I HN 0.359 nan 8.210 nan 0.000 0.413 163 Q N -0.215 119.439 119.800 -0.245 0.000 2.079 163 Q HA -0.214 4.130 4.340 0.006 0.000 0.200 163 Q C 2.116 178.066 176.000 -0.084 0.000 0.974 163 Q CA 1.530 57.232 55.803 -0.168 0.000 0.840 163 Q CB -0.228 28.381 28.738 -0.214 0.000 0.898 163 Q HN 0.647 nan 8.270 nan 0.000 0.430 164 H N -0.290 118.758 119.070 -0.036 0.000 2.422 164 H HA -0.086 4.474 4.556 0.006 0.000 0.298 164 H C 1.715 177.061 175.328 0.031 0.000 1.098 164 H CA 0.769 56.820 56.048 0.006 0.000 1.315 164 H CB 0.110 29.890 29.762 0.030 0.000 1.382 164 H HN 0.271 nan 8.280 nan 0.000 0.523 165 A N 0.296 123.207 122.820 0.151 0.000 2.235 165 A HA 0.235 4.559 4.320 0.006 0.000 0.208 165 A C 1.896 179.534 177.584 0.089 0.000 1.172 165 A CA 0.772 52.897 52.037 0.145 0.000 0.786 165 A CB -0.477 18.644 19.000 0.202 0.000 0.804 165 A HN 0.557 nan 8.150 nan 0.000 0.479 166 G N -1.225 107.608 108.800 0.055 0.000 2.147 166 G HA2 -0.215 3.749 3.960 0.006 0.000 0.244 166 G HA3 -0.215 3.749 3.960 0.006 0.000 0.244 166 G C 0.014 174.924 174.900 0.016 0.000 1.005 166 G CA 0.483 45.602 45.100 0.031 0.000 0.713 166 G HN 0.451 nan 8.290 nan 0.000 0.515 167 L N 0.034 121.261 121.223 0.006 0.000 2.358 167 L HA 0.602 4.946 4.340 0.006 0.000 0.268 167 L C 0.803 177.663 176.870 -0.016 0.000 1.032 167 L CA -0.878 53.964 54.840 0.003 0.000 0.805 167 L CB 1.462 43.536 42.059 0.025 0.000 1.253 167 L HN 0.088 nan 8.230 nan 0.000 0.452 168 T N 2.449 117.003 114.554 -0.000 0.000 2.780 168 T HA 0.284 4.638 4.350 0.006 0.000 0.294 168 T C -0.279 174.428 174.700 0.012 0.000 0.949 168 T CA -0.304 61.800 62.100 0.007 0.000 1.074 168 T CB 0.875 69.760 68.868 0.028 0.000 0.910 168 T HN 0.169 nan 8.240 nan 0.000 0.501 169 L N 4.194 125.413 121.223 -0.007 0.000 2.312 169 L HA 0.509 4.853 4.340 0.006 0.000 0.287 169 L C 1.193 178.094 176.870 0.052 0.000 1.091 169 L CA -0.092 54.750 54.840 0.004 0.000 0.846 169 L CB -0.093 41.941 42.059 -0.043 0.000 1.219 169 L HN 0.785 nan 8.230 nan 0.000 0.439 170 A N 3.684 126.557 122.820 0.089 0.000 2.014 170 A HA 0.527 4.851 4.320 0.006 0.000 0.218 170 A C 1.043 178.677 177.584 0.084 0.000 1.163 170 A CA 1.067 53.167 52.037 0.105 0.000 0.652 170 A CB -0.519 18.582 19.000 0.169 0.000 0.808 170 A HN 0.922 nan 8.150 nan 0.000 0.449 171 G N -2.856 106.006 108.800 0.102 0.000 2.313 171 G HA2 0.412 4.375 3.960 0.006 0.000 0.296 171 G HA3 0.412 4.375 3.960 0.006 0.000 0.296 171 G C -1.155 173.879 174.900 0.223 0.000 1.356 171 G CA -0.279 44.902 45.100 0.135 0.000 0.833 171 G HN 0.890 nan 8.290 nan 0.000 0.552 172 W N -0.431 120.861 121.300 -0.014 0.000 2.962 172 W HA 0.813 5.477 4.660 0.005 0.000 0.341 172 W C -1.715 174.803 176.519 -0.001 0.000 1.155 172 W CA -1.510 55.828 57.345 -0.010 0.000 1.165 172 W CB 1.226 30.678 29.460 -0.012 0.000 1.435 172 W HN 0.620 nan 8.180 nan 0.000 0.546 173 V N 2.100 122.127 119.914 0.188 0.000 2.588 173 V HA 0.627 4.751 4.120 0.006 0.000 0.304 173 V C -0.004 176.176 176.094 0.143 0.000 1.042 173 V CA -0.875 61.418 62.300 -0.012 0.000 0.877 173 V CB 1.110 32.948 31.823 0.024 0.000 0.996 173 V HN 0.762 nan 8.190 nan 0.000 0.425 174 A N 3.580 126.391 122.820 -0.014 0.000 2.276 174 A HA 0.686 5.010 4.320 0.006 0.000 0.300 174 A C -0.191 177.452 177.584 0.099 0.000 1.235 174 A CA -0.308 51.831 52.037 0.170 0.000 0.867 174 A CB 0.203 19.276 19.000 0.121 0.000 1.137 174 A HN 0.741 nan 8.150 nan 0.000 0.527 175 N N 2.218 120.997 118.700 0.131 0.000 2.446 175 N HA 0.257 5.001 4.740 0.006 0.000 0.265 175 N C -1.505 174.074 175.510 0.115 0.000 0.975 175 N CA -0.489 52.615 53.050 0.090 0.000 0.928 175 N CB 1.083 39.619 38.487 0.082 0.000 1.160 175 N HN 0.483 nan 8.380 nan 0.000 0.495 176 D N 2.896 123.359 120.400 0.106 0.000 2.359 176 D HA 0.023 4.667 4.640 0.006 0.000 0.250 176 D C 1.488 177.895 176.300 0.179 0.000 1.264 176 D CA -0.065 54.017 54.000 0.136 0.000 0.911 176 D CB 0.851 41.713 40.800 0.103 0.000 1.056 176 D HN 0.428 nan 8.370 nan 0.000 0.499 177 V N 0.683 120.683 119.914 0.144 0.000 3.406 177 V HA 0.074 4.198 4.120 0.006 0.000 0.263 177 V C 0.867 177.047 176.094 0.143 0.000 1.172 177 V CA 0.558 62.960 62.300 0.169 0.000 1.140 177 V CB -0.569 31.316 31.823 0.104 0.000 0.784 177 V HN 0.458 nan 8.190 nan 0.000 0.467 178 T N -3.142 111.389 114.554 -0.039 0.000 2.907 178 T HA 0.687 5.041 4.350 0.006 0.000 0.290 178 T C -3.121 171.146 174.700 -0.722 0.000 1.066 178 T CA -2.243 59.645 62.100 -0.353 0.000 1.012 178 T CB 1.718 70.437 68.868 -0.248 0.000 1.184 178 T HN 0.079 nan 8.240 nan 0.000 0.522 179 P HA 0.232 nan 4.420 nan 0.000 0.269 179 P C -2.468 174.563 177.300 -0.448 0.000 1.211 179 P CA -0.773 61.738 63.100 -0.982 0.000 0.781 179 P CB -1.008 30.086 31.700 -1.010 0.000 0.877 180 P HA 0.112 nan 4.420 nan 0.000 0.261 180 P C 0.211 177.400 177.300 -0.183 0.000 1.173 180 P CA 0.953 63.909 63.100 -0.240 0.000 0.760 180 P CB 0.126 31.721 31.700 -0.176 0.000 0.783 181 G N 1.772 110.495 108.800 -0.128 0.000 2.816 181 G HA2 0.292 4.256 3.960 0.006 0.000 0.288 181 G HA3 0.292 4.256 3.960 0.006 0.000 0.288 181 G C 0.469 175.353 174.900 -0.026 0.000 1.334 181 G CA -0.641 44.406 45.100 -0.087 0.000 0.978 181 G HN 0.367 nan 8.290 nan 0.000 0.493 182 K N -0.747 119.638 120.400 -0.024 0.000 2.032 182 K HA -0.058 4.266 4.320 0.006 0.000 0.209 182 K C 1.120 177.744 176.600 0.040 0.000 1.048 182 K CA 0.992 57.281 56.287 0.004 0.000 0.927 182 K CB 0.036 32.533 32.500 -0.006 0.000 0.712 182 K HN 0.191 nan 8.250 nan 0.000 0.441 183 R N -0.029 120.497 120.500 0.043 0.000 2.831 183 R HA 0.041 4.384 4.340 0.006 0.000 0.337 183 R C 1.016 177.406 176.300 0.150 0.000 1.200 183 R CA -0.008 56.155 56.100 0.106 0.000 1.088 183 R CB -0.181 30.211 30.300 0.152 0.000 1.397 183 R HN 0.424 nan 8.270 nan 0.000 0.581 184 H N 0.618 119.712 119.070 0.039 0.000 2.353 184 H HA -0.039 4.521 4.556 0.007 0.000 0.300 184 H C 1.367 176.761 175.328 0.111 0.000 1.090 184 H CA 1.916 57.996 56.048 0.053 0.000 1.327 184 H CB 0.615 30.383 29.762 0.011 0.000 1.383 184 H HN 0.250 nan 8.280 nan 0.000 0.508 185 A N 0.776 123.651 122.820 0.091 0.000 1.929 185 A HA -0.130 4.194 4.320 0.006 0.000 0.216 185 A C 2.275 179.875 177.584 0.027 0.000 1.176 185 A CA 1.517 53.579 52.037 0.041 0.000 0.628 185 A CB -0.235 18.810 19.000 0.075 0.000 0.816 185 A HN 0.462 nan 8.150 nan 0.000 0.444 186 E N -1.250 118.989 120.200 0.064 0.000 2.107 186 E HA -0.115 4.238 4.350 0.006 0.000 0.191 186 E C 1.646 178.251 176.600 0.009 0.000 0.982 186 E CA 1.119 57.544 56.400 0.041 0.000 0.809 186 E CB -0.399 29.335 29.700 0.057 0.000 0.756 186 E HN 0.724 nan 8.360 nan 0.000 0.459 187 Y N 0.067 120.326 120.300 -0.068 0.000 2.145 187 Y HA -0.218 4.337 4.550 0.009 0.000 0.286 187 Y C 2.154 178.011 175.900 -0.071 0.000 1.145 187 Y CA 1.263 59.316 58.100 -0.077 0.000 1.148 187 Y CB -0.110 38.297 38.460 -0.089 0.000 0.981 187 Y HN 0.062 nan 8.280 nan 0.000 0.507 188 M N -0.843 118.771 119.600 0.024 0.000 2.108 188 M HA -0.217 4.267 4.480 0.006 0.000 0.261 188 M C 2.058 178.407 176.300 0.081 0.000 1.066 188 M CA 1.852 57.186 55.300 0.057 0.000 1.107 188 M CB -1.569 31.008 32.600 -0.037 0.000 1.356 188 M HN 0.206 nan 8.290 nan 0.000 0.406 189 T N 0.431 115.000 114.554 0.025 0.000 2.674 189 T HA -0.122 4.232 4.350 0.006 0.000 0.265 189 T C 1.815 176.505 174.700 -0.016 0.000 1.039 189 T CA 2.099 64.209 62.100 0.017 0.000 1.150 189 T CB -0.447 68.421 68.868 -0.001 0.000 0.864 189 T HN 0.408 nan 8.240 nan 0.000 0.427 190 T N 2.568 117.070 114.554 -0.086 0.000 2.684 190 T HA -0.017 4.337 4.350 0.006 0.000 0.267 190 T C 2.005 176.619 174.700 -0.143 0.000 1.036 190 T CA 1.009 63.022 62.100 -0.144 0.000 1.148 190 T CB -0.532 68.175 68.868 -0.267 0.000 0.863 190 T HN 0.233 nan 8.240 nan 0.000 0.436 191 L N 0.590 121.730 121.223 -0.138 0.000 2.046 191 L HA -0.108 4.236 4.340 0.006 0.000 0.208 191 L C 2.955 179.735 176.870 -0.150 0.000 1.077 191 L CA 1.185 55.879 54.840 -0.243 0.000 0.747 191 L CB -1.030 40.861 42.059 -0.280 0.000 0.896 191 L HN 0.281 nan 8.230 nan 0.000 0.432 192 T N -0.778 113.871 114.554 0.158 0.000 2.708 192 T HA -0.240 4.114 4.350 0.006 0.000 0.266 192 T C 1.971 176.734 174.700 0.105 0.000 1.037 192 T CA 1.565 63.841 62.100 0.293 0.000 1.146 192 T CB -0.233 68.785 68.868 0.251 0.000 0.865 192 T HN 0.302 nan 8.240 nan 0.000 0.435 193 R N 0.620 121.135 120.500 0.026 0.000 2.081 193 R HA 0.027 4.371 4.340 0.006 0.000 0.235 193 R C 2.259 178.532 176.300 -0.046 0.000 1.131 193 R CA 1.514 57.609 56.100 -0.008 0.000 0.960 193 R CB -0.243 30.041 30.300 -0.026 0.000 0.856 193 R HN 0.358 nan 8.270 nan 0.000 0.436 194 M N 0.137 119.677 119.600 -0.100 0.000 2.476 194 M HA 0.147 4.630 4.480 0.006 0.000 0.262 194 M C 0.226 176.427 176.300 -0.164 0.000 1.111 194 M CA 0.449 55.671 55.300 -0.130 0.000 1.127 194 M CB 0.524 33.030 32.600 -0.157 0.000 1.376 194 M HN 0.041 nan 8.290 nan 0.000 0.465 195 I N 2.931 123.365 120.570 -0.227 0.000 2.352 195 I HA 0.132 4.306 4.170 0.006 0.000 0.290 195 I C -1.661 174.389 176.117 -0.111 0.000 1.036 195 I CA -1.751 59.383 61.300 -0.277 0.000 1.336 195 I CB 0.910 38.523 38.000 -0.646 0.000 1.407 195 I HN -0.090 nan 8.210 nan 0.000 0.497 196 P HA 0.273 nan 4.420 nan 0.000 0.218 196 P C -0.748 176.562 177.300 0.017 0.000 1.793 196 P CA 0.133 63.215 63.100 -0.030 0.000 0.941 196 P CB 0.099 31.766 31.700 -0.056 0.000 1.919 197 A N 1.949 124.823 122.820 0.090 0.000 2.599 197 A HA 0.638 4.962 4.320 0.006 0.000 0.294 197 A C -3.069 174.654 177.584 0.231 0.000 1.055 197 A CA -1.395 50.724 52.037 0.138 0.000 0.683 197 A CB 0.908 19.995 19.000 0.146 0.000 1.278 197 A HN 0.018 nan 8.150 nan 0.000 0.412 198 P HA 0.289 nan 4.420 nan 0.000 0.268 198 P C -0.397 176.887 177.300 -0.027 0.000 1.204 198 P CA -0.092 63.060 63.100 0.086 0.000 0.768 198 P CB 0.576 32.293 31.700 0.029 0.000 0.842 199 L N 4.344 125.420 121.223 -0.245 0.000 2.433 199 L HA 0.047 4.391 4.340 0.006 0.000 0.275 199 L C 0.949 177.561 176.870 -0.430 0.000 1.128 199 L CA 0.384 54.733 54.840 -0.817 0.000 0.875 199 L CB -0.489 41.089 42.059 -0.803 0.000 1.171 199 L HN 0.316 nan 8.230 nan 0.000 0.463 200 L N 5.158 126.155 121.223 -0.377 0.000 2.341 200 L HA 0.400 4.743 4.340 0.006 0.000 0.214 200 L C 1.116 177.883 176.870 -0.172 0.000 1.115 200 L CA 0.470 55.192 54.840 -0.196 0.000 0.820 200 L CB -0.731 41.251 42.059 -0.129 0.000 0.944 200 L HN 0.899 nan 8.230 nan 0.000 0.452 201 G N -0.093 108.566 108.800 -0.236 0.000 2.339 201 G HA2 0.148 4.112 3.960 0.006 0.000 0.302 201 G HA3 0.148 4.112 3.960 0.006 0.000 0.302 201 G C -1.934 172.876 174.900 -0.151 0.000 1.425 201 G CA -0.704 44.316 45.100 -0.134 0.000 0.899 201 G HN -0.075 nan 8.290 nan 0.000 0.619 202 E N -0.205 119.951 120.200 -0.073 0.000 2.218 202 E HA 0.587 4.941 4.350 0.006 0.000 0.263 202 E C -0.706 175.819 176.600 -0.125 0.000 0.879 202 E CA -0.816 55.539 56.400 -0.074 0.000 0.762 202 E CB 1.407 31.084 29.700 -0.039 0.000 1.166 202 E HN 0.438 nan 8.360 nan 0.000 0.415 203 I N 7.006 127.493 120.570 -0.139 0.000 2.325 203 I HA 0.292 4.466 4.170 0.006 0.000 0.291 203 I C -1.920 174.030 176.117 -0.278 0.000 1.019 203 I CA -2.125 58.995 61.300 -0.300 0.000 1.302 203 I CB 1.098 39.023 38.000 -0.124 0.000 1.401 203 I HN 0.395 nan 8.210 nan 0.000 0.485 204 P HA -0.096 nan 4.420 nan 0.000 0.272 204 P C -0.859 176.402 177.300 -0.065 0.000 1.240 204 P CA -0.407 62.569 63.100 -0.207 0.000 0.791 204 P CB 0.514 32.061 31.700 -0.255 0.000 0.978 205 W N 3.074 124.294 121.300 -0.134 0.000 2.308 205 W HA 0.366 5.026 4.660 0.000 0.000 0.324 205 W C -1.321 175.154 176.519 -0.074 0.000 1.387 205 W CA 0.393 57.684 57.345 -0.089 0.000 1.250 205 W CB -0.279 29.132 29.460 -0.082 0.000 1.257 205 W HN 0.138 nan 8.180 nan 0.000 0.554 206 L N 6.855 127.653 121.223 -0.709 0.000 2.470 206 L HA 0.633 4.977 4.340 0.006 0.000 0.268 206 L C 0.373 176.723 176.870 -0.866 0.000 0.964 206 L CA -1.132 53.282 54.840 -0.710 0.000 0.839 206 L CB 1.210 43.079 42.059 -0.317 0.000 1.276 206 L HN 0.579 nan 8.230 nan 0.000 0.403 214 A N 1.753 124.582 122.820 0.016 0.000 2.527 214 A HA 0.540 4.864 4.320 0.006 0.000 0.313 214 A C 0.913 178.508 177.584 0.018 0.000 1.410 214 A CA 0.815 52.852 52.037 0.001 0.000 1.060 214 A CB -0.718 18.267 19.000 -0.026 0.000 1.137 214 A HN 1.060 nan 8.150 nan 0.000 0.542 215 T N -1.171 113.410 114.554 0.045 0.000 3.040 215 T HA 0.183 4.537 4.350 0.006 0.000 0.266 215 T C 1.646 176.379 174.700 0.056 0.000 1.005 215 T CA 0.757 62.947 62.100 0.151 0.000 0.906 215 T CB 0.288 69.275 68.868 0.197 0.000 1.082 215 T HN 0.617 nan 8.240 nan 0.000 0.531 216 G N 3.302 112.080 108.800 -0.037 0.000 2.475 216 G HA2 -0.300 3.664 3.960 0.006 0.000 0.220 216 G HA3 -0.300 3.664 3.960 0.006 0.000 0.220 216 G C 1.486 176.315 174.900 -0.119 0.000 1.125 216 G CA 1.153 46.213 45.100 -0.066 0.000 0.755 216 G HN 0.757 nan 8.290 nan 0.000 0.565 217 K N -0.679 119.574 120.400 -0.245 0.000 2.360 217 K HA -0.030 4.294 4.320 0.006 0.000 0.201 217 K C 1.620 178.013 176.600 -0.344 0.000 1.046 217 K CA 1.071 57.158 56.287 -0.335 0.000 0.945 217 K CB -0.357 31.857 32.500 -0.478 0.000 0.750 217 K HN 0.385 nan 8.250 nan 0.000 0.464 218 Y N 1.050 121.327 120.300 -0.038 0.000 2.490 218 Y HA 0.207 4.762 4.550 0.007 0.000 0.281 218 Y C 0.409 176.277 175.900 -0.054 0.000 1.174 218 Y CA -0.518 57.559 58.100 -0.040 0.000 1.295 218 Y CB 0.297 38.738 38.460 -0.031 0.000 1.062 218 Y HN -0.011 nan 8.280 nan 0.000 0.522 219 I N 0.845 121.440 120.570 0.041 0.000 2.359 219 I HA 0.091 4.265 4.170 0.006 0.000 0.294 219 I C -0.035 176.062 176.117 -0.033 0.000 0.987 219 I CA -0.727 60.571 61.300 -0.003 0.000 1.225 219 I CB 1.156 39.148 38.000 -0.013 0.000 1.366 219 I HN 0.171 nan 8.210 nan 0.000 0.466 220 N N 5.472 124.149 118.700 -0.038 0.000 2.558 220 N HA 0.134 4.878 4.740 0.006 0.000 0.233 220 N C 0.803 176.296 175.510 -0.030 0.000 1.038 220 N CA -0.475 52.553 53.050 -0.036 0.000 0.934 220 N CB 0.823 39.289 38.487 -0.036 0.000 1.175 220 N HN 0.464 nan 8.380 nan 0.000 0.512 221 L N 4.075 125.283 121.223 -0.024 0.000 2.376 221 L HA 0.078 4.421 4.340 0.006 0.000 0.219 221 L C 2.215 179.106 176.870 0.035 0.000 1.133 221 L CA 0.988 55.827 54.840 -0.002 0.000 0.816 221 L CB -0.280 41.771 42.059 -0.014 0.000 0.933 221 L HN 0.665 nan 8.230 nan 0.000 0.449 222 A N -1.141 121.693 122.820 0.024 0.000 2.225 222 A HA -0.068 4.256 4.320 0.006 0.000 0.215 222 A C 1.898 179.503 177.584 0.034 0.000 1.164 222 A CA 1.089 53.147 52.037 0.036 0.000 0.710 222 A CB -0.629 18.383 19.000 0.019 0.000 0.780 222 A HN 0.468 nan 8.150 nan 0.000 0.473 223 L N -1.140 120.093 121.223 0.017 0.000 2.640 223 L HA 0.297 4.641 4.340 0.006 0.000 0.230 223 L C 0.730 177.616 176.870 0.027 0.000 1.123 223 L CA -0.240 54.609 54.840 0.015 0.000 0.900 223 L CB -0.122 41.930 42.059 -0.012 0.000 1.146 223 L HN 0.270 nan 8.230 nan 0.000 0.484 224 L N 0.000 121.245 121.223 0.037 0.000 2.949 224 L HA 0.000 4.344 4.340 0.006 0.000 0.249 224 L CA 0.000 54.865 54.840 0.041 0.000 0.813 224 L CB 0.000 42.031 42.059 -0.046 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502