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 1dae_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 0.000 174.534 174.600 -0.109 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.020 0.000 1.107 1 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 2 K N 1.044 121.347 120.400 -0.161 0.000 2.270 2 K HA 0.582 4.905 4.320 0.006 0.000 0.276 2 K C -0.414 175.808 176.600 -0.629 0.000 1.023 2 K CA -0.251 55.792 56.287 -0.407 0.000 0.955 2 K CB 0.610 32.866 32.500 -0.407 0.000 0.975 2 K HN 0.388 nan 8.250 nan 0.000 0.471 3 R N 1.987 121.981 120.500 -0.843 0.000 2.621 3 R HA 0.385 4.729 4.340 0.006 0.000 0.284 3 R C -1.551 174.156 176.300 -0.989 0.000 0.998 3 R CA -0.657 55.037 56.100 -0.678 0.000 0.895 3 R CB 1.239 31.337 30.300 -0.336 0.000 1.195 3 R HN 0.452 nan 8.270 nan 0.000 0.450 4 Y N 1.401 121.538 120.300 -0.272 0.000 2.492 4 Y HA 0.452 5.006 4.550 0.006 0.000 0.346 4 Y C -0.906 175.008 175.900 0.024 0.000 0.997 4 Y CA -0.996 57.017 58.100 -0.144 0.000 1.025 4 Y CB 1.714 40.023 38.460 -0.252 0.000 1.263 4 Y HN 0.472 nan 8.280 nan 0.000 0.454 5 F N 2.663 122.689 119.950 0.126 0.000 2.421 5 F HA 0.748 5.279 4.527 0.007 0.000 0.337 5 F C -1.034 174.842 175.800 0.127 0.000 1.105 5 F CA -0.996 57.084 58.000 0.133 0.000 1.049 5 F CB 0.872 39.964 39.000 0.155 0.000 1.139 5 F HN 0.200 nan 8.300 nan 0.000 0.479 6 V N 5.509 125.070 119.914 -0.588 0.000 2.398 6 V HA 0.483 4.606 4.120 0.006 0.000 0.286 6 V C -0.037 175.735 176.094 -0.538 0.000 1.026 6 V CA -0.366 61.716 62.300 -0.363 0.000 0.868 6 V CB 1.371 33.061 31.823 -0.221 0.000 0.982 6 V HN 0.926 nan 8.190 nan 0.000 0.443 7 T N 3.006 117.476 114.554 -0.141 0.000 2.888 7 T HA 0.852 5.205 4.350 0.006 0.000 0.288 7 T C -0.117 174.595 174.700 0.019 0.000 1.063 7 T CA 0.067 62.159 62.100 -0.014 0.000 1.010 7 T CB 1.938 71.020 68.868 0.357 0.000 1.214 7 T HN 0.951 nan 8.240 nan 0.000 0.533 8 G N -0.214 108.608 108.800 0.038 0.000 2.658 8 G HA2 0.480 4.444 3.960 0.006 0.000 0.292 8 G HA3 0.480 4.444 3.960 0.006 0.000 0.292 8 G C 0.879 175.805 174.900 0.045 0.000 1.320 8 G CA 0.058 45.182 45.100 0.039 0.000 0.933 8 G HN 0.804 nan 8.290 nan 0.000 0.476 9 T N -2.505 112.077 114.554 0.048 0.000 3.055 9 T HA 0.157 4.511 4.350 0.006 0.000 0.265 9 T C 0.377 175.054 174.700 -0.037 0.000 1.111 9 T CA 1.270 63.392 62.100 0.037 0.000 1.118 9 T CB 0.122 69.051 68.868 0.102 0.000 0.909 9 T HN 0.469 nan 8.240 nan 0.000 0.501 10 D N -0.478 119.916 120.400 -0.009 0.000 2.692 10 D HA 0.231 4.875 4.640 0.006 0.000 0.290 10 D C 1.035 177.340 176.300 0.008 0.000 1.281 10 D CA 0.222 54.202 54.000 -0.032 0.000 0.804 10 D CB 1.239 42.038 40.800 -0.002 0.000 1.331 10 D HN 0.018 nan 8.370 nan 0.000 0.432 11 T N -1.670 112.892 114.554 0.012 0.000 2.821 11 T HA -0.066 4.288 4.350 0.006 0.000 0.267 11 T C 0.935 175.652 174.700 0.028 0.000 1.046 11 T CA 0.977 63.090 62.100 0.021 0.000 1.139 11 T CB 0.045 68.927 68.868 0.025 0.000 0.871 11 T HN 0.345 nan 8.240 nan 0.000 0.454 12 E N 1.598 121.819 120.200 0.035 0.000 2.989 12 E HA 0.321 4.674 4.350 0.006 0.000 0.224 12 E C 0.598 177.227 176.600 0.048 0.000 1.175 12 E CA -0.317 56.107 56.400 0.040 0.000 1.300 12 E CB 0.669 30.394 29.700 0.042 0.000 1.422 12 E HN 0.494 nan 8.360 nan 0.000 0.439 13 V N -1.091 118.851 119.914 0.048 0.000 3.542 13 V HA 0.423 4.547 4.120 0.006 0.000 0.296 13 V C 0.937 177.066 176.094 0.058 0.000 1.364 13 V CA 0.324 62.660 62.300 0.060 0.000 1.118 13 V CB 0.177 32.041 31.823 0.068 0.000 0.972 13 V HN 0.440 nan 8.190 nan 0.000 0.430 14 G N 1.523 110.350 108.800 0.045 0.000 2.212 14 G HA2 -0.339 3.625 3.960 0.006 0.000 0.255 14 G HA3 -0.339 3.625 3.960 0.006 0.000 0.255 14 G C 0.755 175.673 174.900 0.029 0.000 1.062 14 G CA 0.705 45.828 45.100 0.038 0.000 0.815 14 G HN 0.671 nan 8.290 nan 0.000 0.497 15 K N -0.630 119.782 120.400 0.020 0.000 2.103 15 K HA -0.099 4.225 4.320 0.006 0.000 0.207 15 K C 2.410 179.009 176.600 -0.002 0.000 1.048 15 K CA 2.006 58.295 56.287 0.004 0.000 0.930 15 K CB -0.231 32.257 32.500 -0.020 0.000 0.716 15 K HN 0.357 nan 8.250 nan 0.000 0.444 16 T N 0.501 115.056 114.554 0.002 0.000 2.951 16 T HA -0.051 4.302 4.350 0.006 0.000 0.268 16 T C 1.794 176.505 174.700 0.018 0.000 1.073 16 T CA 0.960 63.064 62.100 0.007 0.000 1.134 16 T CB 0.023 68.898 68.868 0.011 0.000 0.884 16 T HN 0.001 nan 8.240 nan 0.000 0.479 17 V N 1.917 121.842 119.914 0.019 0.000 2.295 17 V HA -0.190 3.933 4.120 0.006 0.000 0.246 17 V C 2.928 179.039 176.094 0.028 0.000 1.049 17 V CA 1.834 64.147 62.300 0.021 0.000 1.024 17 V CB -1.211 30.621 31.823 0.016 0.000 0.648 17 V HN 0.530 nan 8.190 nan 0.000 0.447 18 A N -0.555 122.281 122.820 0.028 0.000 1.930 18 A HA -0.188 4.135 4.320 0.006 0.000 0.217 18 A C 2.482 180.088 177.584 0.038 0.000 1.175 18 A CA 2.125 54.181 52.037 0.033 0.000 0.627 18 A CB -0.666 18.353 19.000 0.032 0.000 0.815 18 A HN 0.498 nan 8.150 nan 0.000 0.443 19 S N -0.897 114.823 115.700 0.033 0.000 2.368 19 S HA -0.194 4.280 4.470 0.006 0.000 0.225 19 S C 1.925 176.566 174.600 0.068 0.000 1.030 19 S CA 1.452 59.683 58.200 0.052 0.000 0.999 19 S CB -0.641 62.576 63.200 0.028 0.000 0.844 19 S HN 0.725 nan 8.310 nan 0.000 0.459 20 C N 1.581 120.911 119.300 0.049 0.000 2.440 20 C HA 0.076 4.540 4.460 0.006 0.000 0.278 20 C C 3.018 178.029 174.990 0.034 0.000 1.295 20 C CA 0.357 59.401 59.018 0.044 0.000 1.738 20 C CB -1.514 26.247 27.740 0.034 0.000 1.987 20 C HN 0.673 nan 8.230 nan 0.000 0.492 21 A N 0.361 123.204 122.820 0.038 0.000 1.930 21 A HA -0.083 4.241 4.320 0.006 0.000 0.217 21 A C 2.082 179.670 177.584 0.007 0.000 1.175 21 A CA 1.380 53.437 52.037 0.034 0.000 0.627 21 A CB -0.536 18.502 19.000 0.063 0.000 0.815 21 A HN 0.599 nan 8.150 nan 0.000 0.443 22 L N -0.825 120.417 121.223 0.031 0.000 2.056 22 L HA -0.145 4.198 4.340 0.006 0.000 0.207 22 L C 2.535 179.368 176.870 -0.061 0.000 1.078 22 L CA 0.967 55.827 54.840 0.034 0.000 0.749 22 L CB -0.424 41.735 42.059 0.167 0.000 0.901 22 L HN 0.357 nan 8.230 nan 0.000 0.433 23 L N -0.969 120.264 121.223 0.016 0.000 2.093 23 L HA -0.218 4.125 4.340 0.006 0.000 0.208 23 L C 2.702 179.508 176.870 -0.107 0.000 1.085 23 L CA 1.205 56.030 54.840 -0.026 0.000 0.755 23 L CB -0.383 41.724 42.059 0.080 0.000 0.904 23 L HN 0.321 nan 8.230 nan 0.000 0.435 24 Q N -0.458 119.302 119.800 -0.067 0.000 2.084 24 Q HA -0.200 4.144 4.340 0.006 0.000 0.202 24 Q C 2.412 178.342 176.000 -0.118 0.000 0.978 24 Q CA 1.644 57.403 55.803 -0.074 0.000 0.844 24 Q CB -0.272 28.438 28.738 -0.045 0.000 0.898 24 Q HN 0.565 nan 8.270 nan 0.000 0.426 25 A N 0.915 123.649 122.820 -0.143 0.000 1.930 25 A HA -0.060 4.264 4.320 0.006 0.000 0.217 25 A C 2.245 179.689 177.584 -0.233 0.000 1.175 25 A CA 1.456 53.397 52.037 -0.160 0.000 0.627 25 A CB -0.601 18.316 19.000 -0.138 0.000 0.815 25 A HN 0.388 nan 8.150 nan 0.000 0.443 26 A N -0.100 122.461 122.820 -0.431 0.000 1.929 26 A HA -0.097 4.227 4.320 0.006 0.000 0.216 26 A C 2.098 179.540 177.584 -0.237 0.000 1.176 26 A CA 1.808 53.477 52.037 -0.613 0.000 0.628 26 A CB -0.392 17.609 19.000 -1.665 0.000 0.816 26 A HN 0.561 nan 8.150 nan 0.000 0.444 27 K N -0.057 120.229 120.400 -0.190 0.000 2.026 27 K HA -0.078 4.246 4.320 0.006 0.000 0.208 27 K C 2.068 178.621 176.600 -0.077 0.000 1.048 27 K CA 1.307 57.544 56.287 -0.083 0.000 0.929 27 K CB -0.349 32.114 32.500 -0.062 0.000 0.713 27 K HN 0.321 nan 8.250 nan 0.000 0.439 28 A N 0.804 123.568 122.820 -0.094 0.000 2.015 28 A HA -0.016 4.307 4.320 0.006 0.000 0.219 28 A C 2.154 179.687 177.584 -0.085 0.000 1.163 28 A CA 1.572 53.560 52.037 -0.082 0.000 0.646 28 A CB -0.568 18.381 19.000 -0.085 0.000 0.806 28 A HN 0.481 nan 8.150 nan 0.000 0.448 29 A N -1.866 120.901 122.820 -0.089 0.000 2.235 29 A HA 0.396 4.720 4.320 0.006 0.000 0.208 29 A C 1.742 179.211 177.584 -0.192 0.000 1.172 29 A CA 1.278 53.253 52.037 -0.103 0.000 0.786 29 A CB -0.815 18.163 19.000 -0.036 0.000 0.804 29 A HN 1.825 nan 8.150 nan 0.000 0.479 30 G N -2.781 105.925 108.800 -0.157 0.000 2.163 30 G HA2 -0.241 3.723 3.960 0.006 0.000 0.213 30 G HA3 -0.241 3.723 3.960 0.006 0.000 0.213 30 G C -0.038 174.747 174.900 -0.191 0.000 0.991 30 G CA 0.025 45.020 45.100 -0.176 0.000 0.653 30 G HN 0.368 nan 8.290 nan 0.000 0.518 31 Y N 0.818 121.070 120.300 -0.079 0.000 2.326 31 Y HA 0.529 5.083 4.550 0.006 0.000 0.333 31 Y C 1.525 177.429 175.900 0.007 0.000 1.240 31 Y CA -0.189 57.897 58.100 -0.024 0.000 1.365 31 Y CB 0.545 38.963 38.460 -0.070 0.000 1.289 31 Y HN 0.081 nan 8.280 nan 0.000 0.548 32 R N 1.714 122.360 120.500 0.244 0.000 2.220 32 R HA 0.236 4.580 4.340 0.006 0.000 0.340 32 R C -0.238 176.191 176.300 0.215 0.000 1.076 32 R CA -0.371 55.828 56.100 0.165 0.000 0.920 32 R CB 0.089 30.468 30.300 0.132 0.000 1.062 32 R HN 0.692 nan 8.270 nan 0.000 0.469 33 T N -0.735 113.927 114.554 0.180 0.000 2.943 33 T HA 0.786 5.139 4.350 0.006 0.000 0.284 33 T C -0.178 174.635 174.700 0.188 0.000 1.015 33 T CA -0.935 61.304 62.100 0.233 0.000 1.042 33 T CB 2.106 71.082 68.868 0.181 0.000 1.055 33 T HN 0.526 nan 8.240 nan 0.000 0.500 34 A N 0.876 123.828 122.820 0.220 0.000 2.459 34 A HA 0.816 5.140 4.320 0.006 0.000 0.296 34 A C -0.010 177.687 177.584 0.187 0.000 1.039 34 A CA -0.660 51.472 52.037 0.158 0.000 0.698 34 A CB 1.384 20.447 19.000 0.105 0.000 1.261 34 A HN 1.334 nan 8.150 nan 0.000 0.405 35 G N 0.101 109.000 108.800 0.164 0.000 2.367 35 G HA2 0.547 4.511 3.960 0.006 0.000 0.314 35 G HA3 0.547 4.511 3.960 0.006 0.000 0.314 35 G C -1.366 173.663 174.900 0.217 0.000 1.130 35 G CA -0.292 44.912 45.100 0.173 0.000 0.864 35 G HN 0.897 nan 8.290 nan 0.000 0.486 36 Y N 1.115 121.445 120.300 0.050 0.000 2.354 36 Y HA 0.550 5.104 4.550 0.007 0.000 0.330 36 Y C -0.486 175.441 175.900 0.046 0.000 1.011 36 Y CA -1.642 56.484 58.100 0.044 0.000 1.099 36 Y CB 2.193 40.708 38.460 0.092 0.000 1.179 36 Y HN 0.441 nan 8.280 nan 0.000 0.442 37 K N 9.127 129.383 120.400 -0.241 0.000 2.579 37 K HA 0.385 4.709 4.320 0.006 0.000 0.225 37 K C -2.295 174.051 176.600 -0.423 0.000 0.992 37 K CA -2.100 54.028 56.287 -0.265 0.000 1.018 37 K CB 1.306 33.737 32.500 -0.115 0.000 1.249 37 K HN 0.304 nan 8.250 nan 0.000 0.489 38 P HA -0.125 nan 4.420 nan 0.000 0.216 38 P C 0.056 177.302 177.300 -0.090 0.000 1.150 38 P CA 0.619 63.395 63.100 -0.541 0.000 0.837 38 P CB 0.294 31.641 31.700 -0.588 0.000 0.786 39 V N -0.558 119.379 119.914 0.039 0.000 2.588 39 V HA 0.710 4.834 4.120 0.006 0.000 0.304 39 V C -0.322 175.870 176.094 0.162 0.000 1.042 39 V CA -0.858 61.534 62.300 0.153 0.000 0.877 39 V CB 1.793 33.694 31.823 0.130 0.000 0.996 39 V HN 0.140 nan 8.190 nan 0.000 0.425 40 A N 3.332 126.259 122.820 0.179 0.000 2.486 40 A HA 0.963 5.287 4.320 0.006 0.000 0.300 40 A C -0.474 177.252 177.584 0.237 0.000 1.048 40 A CA -0.375 51.759 52.037 0.162 0.000 0.696 40 A CB 2.132 21.198 19.000 0.110 0.000 1.278 40 A HN 1.160 nan 8.150 nan 0.000 0.405 41 S N 0.202 116.023 115.700 0.201 0.000 2.549 41 S HA 0.849 5.322 4.470 0.006 0.000 0.280 41 S C 0.010 174.689 174.600 0.131 0.000 1.109 41 S CA -0.249 58.079 58.200 0.214 0.000 0.905 41 S CB 1.485 64.795 63.200 0.184 0.000 1.081 41 S HN 2.671 nan 8.310 nan 0.000 0.477 42 G N 1.202 110.073 108.800 0.119 0.000 2.858 42 G HA2 0.153 4.116 3.960 0.006 0.000 0.272 42 G HA3 0.153 4.116 3.960 0.006 0.000 0.272 42 G C -0.466 174.479 174.900 0.075 0.000 1.003 42 G CA -0.352 44.796 45.100 0.080 0.000 1.241 42 G HN 0.994 nan 8.290 nan 0.000 0.569 43 S N 0.578 116.319 115.700 0.068 0.000 2.595 43 S HA 0.791 5.265 4.470 0.006 0.000 0.281 43 S C -0.595 174.019 174.600 0.022 0.000 1.117 43 S CA -1.022 57.207 58.200 0.048 0.000 0.873 43 S CB 2.276 65.510 63.200 0.055 0.000 1.108 43 S HN 0.499 nan 8.310 nan 0.000 0.477 44 E N 2.190 122.388 120.200 -0.002 0.000 2.214 44 E HA 0.279 4.633 4.350 0.006 0.000 0.274 44 E C -0.433 176.148 176.600 -0.033 0.000 0.977 44 E CA -0.893 55.499 56.400 -0.014 0.000 0.827 44 E CB 1.003 30.692 29.700 -0.018 0.000 1.130 44 E HN 0.526 nan 8.360 nan 0.000 0.394 45 K N 0.534 120.919 120.400 -0.025 0.000 2.298 45 K HA 0.294 4.617 4.320 0.006 0.000 0.280 45 K C -0.000 176.573 176.600 -0.045 0.000 1.032 45 K CA -0.295 55.972 56.287 -0.034 0.000 0.958 45 K CB 0.686 33.175 32.500 -0.019 0.000 0.978 45 K HN 0.580 nan 8.250 nan 0.000 0.472 46 T N -1.389 113.129 114.554 -0.059 0.000 2.804 46 T HA 0.387 4.740 4.350 0.006 0.000 0.290 46 T C -2.053 172.618 174.700 -0.050 0.000 1.099 46 T CA -1.545 60.519 62.100 -0.059 0.000 1.011 46 T CB 1.365 70.181 68.868 -0.088 0.000 1.291 46 T HN 0.273 nan 8.240 nan 0.000 0.523 47 P HA 0.057 nan 4.420 nan 0.000 0.221 47 P C 0.765 178.043 177.300 -0.038 0.000 1.145 47 P CA 0.905 63.985 63.100 -0.033 0.000 0.795 47 P CB 0.102 31.786 31.700 -0.027 0.000 0.775 48 E N -1.183 118.984 120.200 -0.055 0.000 2.481 48 E HA 0.341 4.695 4.350 0.006 0.000 0.198 48 E C 0.919 177.481 176.600 -0.064 0.000 1.027 48 E CA 0.145 56.511 56.400 -0.055 0.000 0.900 48 E CB 0.288 29.949 29.700 -0.065 0.000 0.993 48 E HN 0.162 nan 8.360 nan 0.000 0.482 49 G N 0.920 109.678 108.800 -0.070 0.000 2.343 49 G HA2 -0.137 3.827 3.960 0.006 0.000 0.562 49 G HA3 -0.137 3.827 3.960 0.006 0.000 0.562 49 G C -1.003 173.837 174.900 -0.100 0.000 1.269 49 G CA -1.102 43.956 45.100 -0.069 0.000 1.011 49 G HN 0.031 nan 8.290 nan 0.000 0.498 50 L N 0.604 121.776 121.223 -0.085 0.000 2.397 50 L HA 0.619 4.962 4.340 0.006 0.000 0.271 50 L C 0.566 177.332 176.870 -0.172 0.000 1.148 50 L CA -0.472 54.316 54.840 -0.086 0.000 0.825 50 L CB 0.677 42.714 42.059 -0.036 0.000 1.117 50 L HN 0.436 nan 8.230 nan 0.000 0.456 51 R N 2.086 122.476 120.500 -0.183 0.000 2.532 51 R HA 0.297 4.640 4.340 0.006 0.000 0.297 51 R C -1.068 175.201 176.300 -0.052 0.000 0.984 51 R CA -0.920 54.996 56.100 -0.307 0.000 0.884 51 R CB 1.662 31.716 30.300 -0.411 0.000 1.182 51 R HN 0.556 nan 8.270 nan 0.000 0.442 52 N N -0.253 118.517 118.700 0.117 0.000 2.456 52 N HA 0.031 4.774 4.740 0.006 0.000 0.288 52 N C 1.054 176.641 175.510 0.128 0.000 1.059 52 N CA -0.124 53.005 53.050 0.132 0.000 0.946 52 N CB 1.264 39.855 38.487 0.172 0.000 1.150 52 N HN 0.509 nan 8.380 nan 0.000 0.479 53 S N 2.089 117.836 115.700 0.079 0.000 2.402 53 S HA -0.132 4.342 4.470 0.006 0.000 0.229 53 S C 0.982 175.628 174.600 0.077 0.000 1.021 53 S CA 0.898 59.140 58.200 0.069 0.000 0.974 53 S CB -0.197 63.029 63.200 0.044 0.000 0.800 53 S HN 0.633 nan 8.310 nan 0.000 0.484 54 D N 2.588 123.030 120.400 0.070 0.000 2.117 54 D HA 0.044 4.688 4.640 0.006 0.000 0.197 54 D C 2.309 178.647 176.300 0.063 0.000 0.987 54 D CA 1.516 55.549 54.000 0.055 0.000 0.829 54 D CB -0.741 40.082 40.800 0.037 0.000 0.961 54 D HN 0.556 nan 8.370 nan 0.000 0.460 55 A N 0.766 123.638 122.820 0.087 0.000 1.902 55 A HA -0.113 4.211 4.320 0.006 0.000 0.217 55 A C 2.405 180.064 177.584 0.126 0.000 1.181 55 A CA 0.836 52.913 52.037 0.067 0.000 0.623 55 A CB -0.796 18.230 19.000 0.043 0.000 0.818 55 A HN 0.202 nan 8.150 nan 0.000 0.443 56 L N -0.788 120.566 121.223 0.218 0.000 2.079 56 L HA -0.240 4.104 4.340 0.006 0.000 0.210 56 L C 3.075 180.008 176.870 0.106 0.000 1.081 56 L CA 1.083 56.035 54.840 0.187 0.000 0.752 56 L CB -0.539 41.605 42.059 0.141 0.000 0.896 56 L HN 0.463 nan 8.230 nan 0.000 0.433 57 A N 0.024 122.891 122.820 0.080 0.000 1.898 57 A HA -0.137 4.186 4.320 0.006 0.000 0.216 57 A C 2.236 179.854 177.584 0.057 0.000 1.181 57 A CA 1.280 53.351 52.037 0.057 0.000 0.620 57 A CB -0.557 18.470 19.000 0.045 0.000 0.819 57 A HN 0.359 nan 8.150 nan 0.000 0.442 58 L N -0.960 120.298 121.223 0.059 0.000 2.056 58 L HA -0.217 4.127 4.340 0.006 0.000 0.207 58 L C 2.898 179.808 176.870 0.067 0.000 1.078 58 L CA 1.746 56.622 54.840 0.061 0.000 0.749 58 L CB -0.587 41.503 42.059 0.052 0.000 0.901 58 L HN 0.603 nan 8.230 nan 0.000 0.433 59 Q N 1.157 120.996 119.800 0.065 0.000 2.020 59 Q HA -0.242 4.102 4.340 0.006 0.000 0.202 59 Q C 2.292 178.333 176.000 0.068 0.000 0.982 59 Q CA 2.069 57.913 55.803 0.070 0.000 0.838 59 Q CB -0.027 28.770 28.738 0.098 0.000 0.899 59 Q HN 0.520 nan 8.270 nan 0.000 0.423 60 R N -0.628 119.911 120.500 0.066 0.000 2.280 60 R HA 0.018 4.362 4.340 0.006 0.000 0.207 60 R C 1.142 177.468 176.300 0.043 0.000 1.043 60 R CA 1.248 57.379 56.100 0.051 0.000 1.006 60 R CB -0.175 30.153 30.300 0.046 0.000 0.885 60 R HN 0.242 nan 8.270 nan 0.000 0.467 61 N N 0.626 119.355 118.700 0.048 0.000 2.280 61 N HA 0.069 4.813 4.740 0.006 0.000 0.192 61 N C -0.450 175.090 175.510 0.051 0.000 1.109 61 N CA 0.078 53.153 53.050 0.042 0.000 0.855 61 N CB 0.606 39.118 38.487 0.043 0.000 0.974 61 N HN 0.103 nan 8.380 nan 0.000 0.482 62 S N 0.347 116.086 115.700 0.064 0.000 2.564 62 S HA 0.030 4.504 4.470 0.006 0.000 0.278 62 S C 1.484 176.120 174.600 0.059 0.000 1.333 62 S CA -0.427 57.819 58.200 0.077 0.000 1.048 62 S CB 1.345 64.594 63.200 0.082 0.000 0.900 62 S HN 0.359 nan 8.310 nan 0.000 0.505 63 S N 2.492 118.229 115.700 0.061 0.000 2.470 63 S HA 0.118 4.592 4.470 0.006 0.000 0.225 63 S C 0.504 175.132 174.600 0.047 0.000 1.006 63 S CA 0.088 58.315 58.200 0.045 0.000 0.934 63 S CB -0.445 62.780 63.200 0.042 0.000 0.778 63 S HN 0.546 nan 8.310 nan 0.000 0.517 64 L N 2.073 123.330 121.223 0.057 0.000 2.395 64 L HA 0.317 4.660 4.340 0.006 0.000 0.269 64 L C 0.457 177.353 176.870 0.043 0.000 1.133 64 L CA -0.662 54.207 54.840 0.048 0.000 0.812 64 L CB 0.483 42.573 42.059 0.053 0.000 1.125 64 L HN 0.164 nan 8.230 nan 0.000 0.452 65 Q N 3.726 123.547 119.800 0.036 0.000 2.286 65 Q HA 0.393 4.737 4.340 0.006 0.000 0.267 65 Q C -0.837 175.185 176.000 0.038 0.000 1.028 65 Q CA 0.241 56.065 55.803 0.036 0.000 0.901 65 Q CB 1.098 29.854 28.738 0.030 0.000 1.183 65 Q HN 0.446 nan 8.270 nan 0.000 0.392 66 L N 1.890 123.140 121.223 0.044 0.000 2.354 66 L HA 0.434 4.778 4.340 0.006 0.000 0.264 66 L C 0.013 176.913 176.870 0.049 0.000 1.008 66 L CA -1.065 53.799 54.840 0.040 0.000 0.819 66 L CB 1.884 43.965 42.059 0.038 0.000 1.339 66 L HN 0.404 nan 8.230 nan 0.000 0.420 67 D N -0.018 120.409 120.400 0.045 0.000 2.339 67 D HA -0.006 4.637 4.640 0.006 0.000 0.245 67 D C 0.439 176.787 176.300 0.080 0.000 1.115 67 D CA -0.045 53.997 54.000 0.070 0.000 0.917 67 D CB 1.405 42.239 40.800 0.056 0.000 1.192 67 D HN 0.457 nan 8.370 nan 0.000 0.428 68 Y N 1.917 122.228 120.300 0.018 0.000 2.128 68 Y HA -0.257 4.296 4.550 0.006 0.000 0.284 68 Y C 2.210 178.121 175.900 0.019 0.000 1.154 68 Y CA 2.342 60.453 58.100 0.019 0.000 1.149 68 Y CB -0.168 38.296 38.460 0.007 0.000 0.976 68 Y HN 0.492 nan 8.280 nan 0.000 0.505 69 A N -1.084 121.776 122.820 0.066 0.000 2.070 69 A HA -0.144 4.179 4.320 0.006 0.000 0.220 69 A C 2.126 179.672 177.584 -0.064 0.000 1.159 69 A CA 1.948 53.975 52.037 -0.017 0.000 0.656 69 A CB -1.138 17.881 19.000 0.032 0.000 0.800 69 A HN 0.543 nan 8.150 nan 0.000 0.453 70 T N -0.625 113.907 114.554 -0.036 0.000 2.821 70 T HA -0.081 4.273 4.350 0.006 0.000 0.267 70 T C 1.804 176.526 174.700 0.037 0.000 1.046 70 T CA 1.517 63.611 62.100 -0.011 0.000 1.139 70 T CB -0.261 68.602 68.868 -0.010 0.000 0.871 70 T HN 0.179 nan 8.240 nan 0.000 0.454 71 V N 1.490 121.374 119.914 -0.050 0.000 2.488 71 V HA 0.089 4.213 4.120 0.006 0.000 0.246 71 V C 0.928 176.966 176.094 -0.093 0.000 1.046 71 V CA 0.966 63.255 62.300 -0.018 0.000 1.053 71 V CB -0.378 31.353 31.823 -0.152 0.000 0.679 71 V HN 0.461 nan 8.190 nan 0.000 0.458 72 N N -0.429 118.071 118.700 -0.333 0.000 2.640 72 N HA 0.281 5.024 4.740 0.006 0.000 0.262 72 N C -2.214 173.166 175.510 -0.215 0.000 1.174 72 N CA -1.516 51.348 53.050 -0.310 0.000 0.791 72 N CB 1.905 40.123 38.487 -0.447 0.000 1.279 72 N HN -0.086 nan 8.380 nan 0.000 0.535 73 P HA -0.030 nan 4.420 nan 0.000 0.217 73 P C -0.567 176.507 177.300 -0.376 0.000 1.150 73 P CA 1.311 64.249 63.100 -0.270 0.000 0.832 73 P CB 0.067 31.558 31.700 -0.348 0.000 0.787 74 Y N -0.634 119.581 120.300 -0.143 0.000 2.356 74 Y HA 0.399 4.952 4.550 0.006 0.000 0.334 74 Y C 0.219 175.908 175.900 -0.350 0.000 0.958 74 Y CA -0.403 57.538 58.100 -0.265 0.000 1.196 74 Y CB 0.689 39.062 38.460 -0.145 0.000 1.137 74 Y HN -0.322 nan 8.280 nan 0.000 0.485 75 T N 5.028 119.365 114.554 -0.361 0.000 2.809 75 T HA 0.565 4.919 4.350 0.006 0.000 0.284 75 T C -0.947 173.490 174.700 -0.438 0.000 0.992 75 T CA -0.615 61.352 62.100 -0.221 0.000 0.957 75 T CB 0.286 69.149 68.868 -0.008 0.000 0.942 75 T HN 0.153 nan 8.240 nan 0.000 0.439 76 F N 0.797 120.798 119.950 0.086 0.000 2.522 76 F HA 0.642 5.172 4.527 0.005 0.000 0.324 76 F C 1.217 177.042 175.800 0.042 0.000 1.077 76 F CA -1.282 56.751 58.000 0.055 0.000 0.944 76 F CB 1.399 40.421 39.000 0.036 0.000 1.175 76 F HN 0.638 nan 8.300 nan 0.000 0.468 77 A N 0.922 123.867 122.820 0.209 0.000 1.872 77 A HA -0.068 4.256 4.320 0.006 0.000 0.214 77 A C 0.903 178.549 177.584 0.102 0.000 1.187 77 A CA 0.675 52.781 52.037 0.116 0.000 0.614 77 A CB -0.540 18.509 19.000 0.082 0.000 0.826 77 A HN 0.753 nan 8.150 nan 0.000 0.442 78 E N 1.488 121.749 120.200 0.103 0.000 2.290 78 E HA 0.151 4.505 4.350 0.006 0.000 0.277 78 E C -2.290 174.346 176.600 0.059 0.000 1.035 78 E CA -2.161 54.275 56.400 0.060 0.000 0.873 78 E CB 0.752 30.469 29.700 0.029 0.000 1.029 78 E HN 0.184 nan 8.360 nan 0.000 0.419 79 P HA 0.028 nan 4.420 nan 0.000 0.230 79 P C -0.672 176.643 177.300 0.025 0.000 1.791 79 P CA 0.117 63.244 63.100 0.044 0.000 1.020 79 P CB 0.374 32.098 31.700 0.041 0.000 1.977 80 T N -0.335 114.225 114.554 0.009 0.000 2.724 80 T HA 0.330 4.684 4.350 0.006 0.000 0.274 80 T C -0.455 174.237 174.700 -0.014 0.000 0.984 80 T CA -0.563 61.530 62.100 -0.012 0.000 1.024 80 T CB 1.165 70.004 68.868 -0.047 0.000 1.320 80 T HN -0.003 nan 8.240 nan 0.000 0.555 81 S N 1.443 117.132 115.700 -0.018 0.000 2.537 81 S HA 0.226 4.700 4.470 0.006 0.000 0.286 81 S C -1.638 172.924 174.600 -0.063 0.000 1.299 81 S CA -1.079 57.136 58.200 0.026 0.000 1.067 81 S CB 0.573 63.849 63.200 0.126 0.000 0.864 81 S HN 0.469 nan 8.310 nan 0.000 0.494 82 P HA -0.178 nan 4.420 nan 0.000 0.217 82 P C 1.246 178.393 177.300 -0.255 0.000 1.148 82 P CA 1.282 64.273 63.100 -0.181 0.000 0.828 82 P CB -0.170 31.495 31.700 -0.058 0.000 0.783 83 H N -0.938 118.010 119.070 -0.203 0.000 2.462 83 H HA 0.026 4.585 4.556 0.006 0.000 0.292 83 H C 1.806 177.023 175.328 -0.185 0.000 1.049 83 H CA 0.865 56.800 56.048 -0.189 0.000 1.334 83 H CB -1.210 28.478 29.762 -0.123 0.000 1.404 83 H HN 0.159 nan 8.280 nan 0.000 0.544 84 I N 0.272 120.365 120.570 -0.795 0.000 2.193 84 I HA -0.194 3.980 4.170 0.006 0.000 0.240 84 I C 2.587 178.483 176.117 -0.368 0.000 1.084 84 I CA 1.051 62.006 61.300 -0.575 0.000 1.365 84 I CB -0.157 37.566 38.000 -0.461 0.000 1.064 84 I HN 0.159 nan 8.210 nan 0.000 0.410 85 I N 0.041 120.375 120.570 -0.394 0.000 2.439 85 I HA -0.240 3.934 4.170 0.006 0.000 0.251 85 I C 2.672 178.478 176.117 -0.519 0.000 1.139 85 I CA 1.284 62.350 61.300 -0.391 0.000 1.438 85 I CB -0.274 37.501 38.000 -0.375 0.000 1.085 85 I HN 0.153 nan 8.210 nan 0.000 0.427 86 S N 0.516 115.785 115.700 -0.718 0.000 2.359 86 S HA -0.214 4.260 4.470 0.006 0.000 0.224 86 S C 2.324 176.804 174.600 -0.199 0.000 1.035 86 S CA 1.585 59.477 58.200 -0.513 0.000 1.018 86 S CB -0.628 62.315 63.200 -0.429 0.000 0.876 86 S HN 0.573 nan 8.310 nan 0.000 0.448 87 A N 0.675 123.385 122.820 -0.184 0.000 1.898 87 A HA -0.105 4.218 4.320 0.006 0.000 0.216 87 A C 2.192 179.729 177.584 -0.079 0.000 1.181 87 A CA 1.820 53.796 52.037 -0.102 0.000 0.620 87 A CB -1.023 17.918 19.000 -0.099 0.000 0.819 87 A HN 0.747 nan 8.150 nan 0.000 0.442 88 Q N -0.221 119.515 119.800 -0.106 0.000 2.050 88 Q HA -0.194 4.150 4.340 0.006 0.000 0.202 88 Q C 1.744 177.731 176.000 -0.022 0.000 0.980 88 Q CA 1.962 57.727 55.803 -0.064 0.000 0.840 88 Q CB -0.165 28.526 28.738 -0.078 0.000 0.898 88 Q HN 0.749 nan 8.270 nan 0.000 0.424 89 E N -1.274 118.922 120.200 -0.006 0.000 2.427 89 E HA 0.039 4.393 4.350 0.006 0.000 0.196 89 E C 0.515 177.154 176.600 0.065 0.000 1.028 89 E CA 0.356 56.792 56.400 0.059 0.000 0.864 89 E CB 0.241 30.033 29.700 0.153 0.000 0.813 89 E HN 0.609 nan 8.360 nan 0.000 0.514 90 G N 2.345 111.169 108.800 0.040 0.000 2.182 90 G HA2 -0.323 3.640 3.960 0.006 0.000 0.248 90 G HA3 -0.323 3.640 3.960 0.006 0.000 0.248 90 G C 0.106 175.053 174.900 0.078 0.000 1.042 90 G CA 0.328 45.455 45.100 0.043 0.000 0.775 90 G HN 0.202 nan 8.290 nan 0.000 0.501 91 R N 0.554 121.126 120.500 0.120 0.000 2.407 91 R HA 0.477 4.821 4.340 0.006 0.000 0.298 91 R C -2.641 173.746 176.300 0.146 0.000 1.166 91 R CA -1.957 54.251 56.100 0.180 0.000 1.006 91 R CB 1.453 31.936 30.300 0.304 0.000 1.145 91 R HN 0.087 nan 8.270 nan 0.000 0.538 92 P HA 0.029 nan 4.420 nan 0.000 0.268 92 P C -0.453 176.814 177.300 -0.056 0.000 1.205 92 P CA 0.141 63.250 63.100 0.015 0.000 0.771 92 P CB 0.672 32.385 31.700 0.021 0.000 0.858 93 I N 2.382 122.837 120.570 -0.191 0.000 2.301 93 I HA 0.172 4.346 4.170 0.006 0.000 0.292 93 I C 0.794 176.806 176.117 -0.175 0.000 1.046 93 I CA -0.456 60.539 61.300 -0.508 0.000 1.282 93 I CB 0.597 38.295 38.000 -0.503 0.000 1.409 93 I HN 0.301 nan 8.210 nan 0.000 0.484 94 E N 4.620 124.806 120.200 -0.023 0.000 2.174 94 E HA 0.144 4.497 4.350 0.006 0.000 0.282 94 E C 0.873 177.505 176.600 0.052 0.000 0.992 94 E CA -0.118 56.304 56.400 0.036 0.000 0.803 94 E CB 1.636 31.399 29.700 0.105 0.000 1.090 94 E HN 0.499 nan 8.360 nan 0.000 0.396 95 S N 3.990 119.658 115.700 -0.053 0.000 2.370 95 S HA -0.165 4.309 4.470 0.006 0.000 0.226 95 S C 1.546 176.245 174.600 0.164 0.000 1.033 95 S CA 1.219 59.460 58.200 0.069 0.000 1.011 95 S CB -0.176 62.974 63.200 -0.084 0.000 0.852 95 S HN 0.616 nan 8.310 nan 0.000 0.457 96 L N 1.227 122.506 121.223 0.093 0.000 2.083 96 L HA 0.002 4.345 4.340 0.006 0.000 0.209 96 L C 2.508 179.458 176.870 0.133 0.000 1.083 96 L CA 1.230 56.137 54.840 0.111 0.000 0.752 96 L CB -1.012 41.083 42.059 0.058 0.000 0.899 96 L HN 0.209 nan 8.230 nan 0.000 0.433 97 V N -1.010 118.984 119.914 0.134 0.000 2.358 97 V HA -0.296 3.827 4.120 0.006 0.000 0.246 97 V C 2.465 178.653 176.094 0.158 0.000 1.047 97 V CA 1.654 64.028 62.300 0.123 0.000 1.035 97 V CB -0.383 31.521 31.823 0.135 0.000 0.658 97 V HN 0.374 nan 8.190 nan 0.000 0.452 98 M N -0.363 119.341 119.600 0.174 0.000 2.080 98 M HA -0.179 4.305 4.480 0.006 0.000 0.260 98 M C 2.398 178.938 176.300 0.400 0.000 1.068 98 M CA 2.077 57.439 55.300 0.103 0.000 1.109 98 M CB -0.536 31.777 32.600 -0.477 0.000 1.342 98 M HN 0.273 nan 8.290 nan 0.000 0.405 99 S N 0.426 116.437 115.700 0.519 0.000 2.383 99 S HA -0.029 4.444 4.470 0.006 0.000 0.227 99 S C 2.112 176.863 174.600 0.251 0.000 1.026 99 S CA 1.144 59.648 58.200 0.506 0.000 0.981 99 S CB -0.362 63.077 63.200 0.398 0.000 0.818 99 S HN 0.548 nan 8.310 nan 0.000 0.472 100 A N 1.573 124.495 122.820 0.170 0.000 1.902 100 A HA 0.048 4.372 4.320 0.006 0.000 0.217 100 A C 2.315 179.920 177.584 0.035 0.000 1.181 100 A CA 1.730 53.816 52.037 0.081 0.000 0.623 100 A CB -1.384 17.651 19.000 0.058 0.000 0.818 100 A HN 0.515 nan 8.150 nan 0.000 0.443 101 G N -0.282 108.554 108.800 0.060 0.000 2.422 101 G HA2 -0.135 3.828 3.960 0.006 0.000 0.218 101 G HA3 -0.135 3.828 3.960 0.006 0.000 0.218 101 G C 1.470 176.136 174.900 -0.391 0.000 1.146 101 G CA 1.198 46.255 45.100 -0.072 0.000 0.769 101 G HN 0.478 nan 8.290 nan 0.000 0.547 102 L N 0.838 121.907 121.223 -0.256 0.000 2.017 102 L HA 0.037 4.381 4.340 0.006 0.000 0.208 102 L C 2.821 179.605 176.870 -0.143 0.000 1.073 102 L CA 1.506 56.188 54.840 -0.265 0.000 0.745 102 L CB -0.439 41.718 42.059 0.163 0.000 0.894 102 L HN 0.036 nan 8.230 nan 0.000 0.432 103 R N 0.182 120.651 120.500 -0.051 0.000 2.091 103 R HA -0.082 4.262 4.340 0.006 0.000 0.238 103 R C 2.200 178.466 176.300 -0.058 0.000 1.136 103 R CA 1.409 57.486 56.100 -0.038 0.000 0.959 103 R CB -1.549 28.745 30.300 -0.009 0.000 0.856 103 R HN 0.526 nan 8.270 nan 0.000 0.437 104 A N 1.325 124.098 122.820 -0.078 0.000 1.933 104 A HA -0.072 4.252 4.320 0.006 0.000 0.218 104 A C 2.427 179.962 177.584 -0.081 0.000 1.175 104 A CA 1.000 52.996 52.037 -0.069 0.000 0.628 104 A CB -0.498 18.458 19.000 -0.072 0.000 0.814 104 A HN 0.178 nan 8.150 nan 0.000 0.444 105 L N -0.856 120.284 121.223 -0.138 0.000 2.056 105 L HA -0.171 4.172 4.340 0.006 0.000 0.207 105 L C 2.398 179.237 176.870 -0.052 0.000 1.078 105 L CA 1.472 56.247 54.840 -0.108 0.000 0.749 105 L CB -0.536 41.415 42.059 -0.179 0.000 0.901 105 L HN 0.444 nan 8.230 nan 0.000 0.433 106 E N -0.274 119.893 120.200 -0.055 0.000 2.401 106 E HA -0.231 4.123 4.350 0.006 0.000 0.199 106 E C 2.044 178.639 176.600 -0.008 0.000 1.023 106 E CA 0.531 56.916 56.400 -0.025 0.000 0.859 106 E CB 0.017 29.698 29.700 -0.032 0.000 0.780 106 E HN 0.553 nan 8.360 nan 0.000 0.523 107 Q N -0.080 119.712 119.800 -0.013 0.000 2.297 107 Q HA -0.161 4.182 4.340 0.006 0.000 0.204 107 Q C 1.780 177.786 176.000 0.010 0.000 0.962 107 Q CA 1.183 56.985 55.803 -0.002 0.000 0.879 107 Q CB 0.140 28.873 28.738 -0.007 0.000 0.947 107 Q HN 0.444 nan 8.270 nan 0.000 0.462 108 Q N -1.724 118.084 119.800 0.014 0.000 2.210 108 Q HA 0.408 4.752 4.340 0.006 0.000 0.252 108 Q C 0.062 176.092 176.000 0.049 0.000 0.811 108 Q CA -0.010 55.810 55.803 0.028 0.000 0.953 108 Q CB 0.868 29.619 28.738 0.022 0.000 1.136 108 Q HN 0.059 nan 8.270 nan 0.000 0.491 109 A N 1.967 124.821 122.820 0.056 0.000 2.340 109 A HA 0.471 4.795 4.320 0.006 0.000 0.331 109 A C -0.642 177.013 177.584 0.118 0.000 1.140 109 A CA -0.384 51.712 52.037 0.098 0.000 0.801 109 A CB 0.982 20.043 19.000 0.102 0.000 1.234 109 A HN 0.277 nan 8.150 nan 0.000 0.469 110 D N -0.847 119.668 120.400 0.191 0.000 2.398 110 D HA 0.069 4.713 4.640 0.006 0.000 0.210 110 D C -0.399 176.062 176.300 0.268 0.000 1.094 110 D CA 0.040 54.168 54.000 0.213 0.000 0.839 110 D CB 0.034 40.986 40.800 0.254 0.000 0.963 110 D HN 0.453 nan 8.370 nan 0.000 0.506 111 W N 1.143 122.461 121.300 0.030 0.000 2.631 111 W HA 0.510 5.173 4.660 0.005 0.000 0.321 111 W C -1.780 174.735 176.519 -0.007 0.000 1.004 111 W CA -0.710 56.579 57.345 -0.094 0.000 1.291 111 W CB 1.476 30.754 29.460 -0.302 0.000 1.300 111 W HN -0.307 nan 8.180 nan 0.000 0.422 112 V N 7.208 127.051 119.914 -0.118 0.000 2.495 112 V HA 0.453 4.577 4.120 0.006 0.000 0.298 112 V C -0.567 175.437 176.094 -0.150 0.000 1.031 112 V CA -1.088 61.193 62.300 -0.031 0.000 0.871 112 V CB 1.638 33.444 31.823 -0.028 0.000 0.988 112 V HN 0.419 nan 8.190 nan 0.000 0.432 113 L N 6.260 127.508 121.223 0.041 0.000 2.305 113 L HA 0.671 5.015 4.340 0.006 0.000 0.284 113 L C -0.857 176.095 176.870 0.137 0.000 1.013 113 L CA -0.245 54.627 54.840 0.054 0.000 0.819 113 L CB 1.819 43.995 42.059 0.194 0.000 1.227 113 L HN 0.479 nan 8.230 nan 0.000 0.417 114 V N 5.292 125.291 119.914 0.140 0.000 2.384 114 V HA 0.398 4.522 4.120 0.006 0.000 0.287 114 V C 0.036 176.076 176.094 -0.089 0.000 1.020 114 V CA -0.699 61.728 62.300 0.212 0.000 0.850 114 V CB 1.743 33.874 31.823 0.515 0.000 0.987 114 V HN 0.767 nan 8.190 nan 0.000 0.436 115 E N 3.205 123.317 120.200 -0.147 0.000 2.151 115 E HA 0.603 4.957 4.350 0.006 0.000 0.275 115 E C 0.360 176.712 176.600 -0.412 0.000 0.936 115 E CA -0.357 55.841 56.400 -0.336 0.000 0.777 115 E CB 1.674 31.275 29.700 -0.166 0.000 1.108 115 E HN 0.808 nan 8.360 nan 0.000 0.401 116 G N 2.341 110.701 108.800 -0.734 0.000 2.535 116 G HA2 0.550 4.514 3.960 0.006 0.000 0.282 116 G HA3 0.550 4.514 3.960 0.006 0.000 0.282 116 G C -0.854 173.782 174.900 -0.441 0.000 1.350 116 G CA -0.181 44.462 45.100 -0.762 0.000 1.039 116 G HN 0.598 nan 8.290 nan 0.000 0.509 117 A N -1.595 120.984 122.820 -0.403 0.000 2.330 117 A HA 0.816 5.139 4.320 0.006 0.000 0.327 117 A C 0.834 178.390 177.584 -0.045 0.000 1.155 117 A CA 0.678 52.677 52.037 -0.063 0.000 0.803 117 A CB 0.603 19.693 19.000 0.151 0.000 1.208 117 A HN 2.581 nan 8.150 nan 0.000 0.477 118 G N 1.148 109.941 108.800 -0.010 0.000 2.552 118 G HA2 0.215 4.179 3.960 0.006 0.000 0.265 118 G HA3 0.215 4.179 3.960 0.006 0.000 0.265 118 G C 0.729 175.633 174.900 0.006 0.000 1.234 118 G CA 0.228 45.336 45.100 0.014 0.000 0.944 118 G HN 1.986 nan 8.290 nan 0.000 0.568 119 G N -2.125 106.702 108.800 0.044 0.000 2.543 119 G HA2 0.417 4.381 3.960 0.006 0.000 0.267 119 G HA3 0.417 4.381 3.960 0.006 0.000 0.267 119 G C 0.970 175.955 174.900 0.141 0.000 1.406 119 G CA 0.638 45.789 45.100 0.085 0.000 1.048 119 G HN 0.969 nan 8.290 nan 0.000 0.548 120 W N -0.719 120.553 121.300 -0.048 0.000 2.354 120 W HA -0.029 4.634 4.660 0.005 0.000 0.315 120 W C 1.021 177.475 176.519 -0.108 0.000 1.206 120 W CA 0.681 57.943 57.345 -0.139 0.000 1.290 120 W CB -0.091 29.154 29.460 -0.358 0.000 1.152 120 W HN 0.208 nan 8.180 nan 0.000 0.489 121 F N 1.833 121.821 119.950 0.064 0.000 2.696 121 F HA 0.122 4.652 4.527 0.005 0.000 0.296 121 F C 0.691 176.448 175.800 -0.072 0.000 1.181 121 F CA 0.256 58.211 58.000 -0.075 0.000 1.411 121 F CB -1.001 38.024 39.000 0.042 0.000 1.014 121 F HN -0.433 nan 8.300 nan 0.000 0.512 122 T N 3.374 117.999 114.554 0.118 0.000 2.831 122 T HA 0.052 4.406 4.350 0.006 0.000 0.291 122 T C -2.309 172.394 174.700 0.005 0.000 0.981 122 T CA -0.834 61.324 62.100 0.096 0.000 1.174 122 T CB 0.274 69.241 68.868 0.165 0.000 0.929 122 T HN -0.082 nan 8.240 nan 0.000 0.532 123 P HA 0.197 nan 4.420 nan 0.000 0.271 123 P C 0.314 177.508 177.300 -0.177 0.000 1.216 123 P CA -0.110 62.836 63.100 -0.257 0.000 0.771 123 P CB 0.599 31.915 31.700 -0.640 0.000 0.864 124 L N 1.033 122.098 121.223 -0.263 0.000 2.537 124 L HA 0.151 4.494 4.340 0.006 0.000 0.224 124 L C 1.182 178.025 176.870 -0.046 0.000 1.065 124 L CA 0.576 55.273 54.840 -0.238 0.000 0.860 124 L CB 0.080 41.810 42.059 -0.548 0.000 1.086 124 L HN 0.477 nan 8.230 nan 0.000 0.482 125 S N -2.814 112.892 115.700 0.010 0.000 2.819 125 S HA 0.270 4.744 4.470 0.006 0.000 0.299 125 S C -0.167 174.450 174.600 0.028 0.000 1.192 125 S CA -0.648 57.595 58.200 0.071 0.000 0.847 125 S CB 1.214 64.486 63.200 0.120 0.000 1.224 125 S HN -0.078 nan 8.310 nan 0.000 0.537 126 D N 1.112 121.539 120.400 0.044 0.000 2.347 126 D HA 0.097 4.740 4.640 0.006 0.000 0.215 126 D C 1.423 177.721 176.300 -0.003 0.000 0.976 126 D CA 1.735 55.740 54.000 0.009 0.000 0.884 126 D CB -0.076 40.740 40.800 0.027 0.000 0.915 126 D HN 0.756 nan 8.370 nan 0.000 0.526 127 T N -2.895 111.681 114.554 0.037 0.000 3.145 127 T HA 0.216 4.570 4.350 0.006 0.000 0.281 127 T C -0.113 174.669 174.700 0.137 0.000 1.003 127 T CA -0.667 61.462 62.100 0.049 0.000 0.901 127 T CB -0.157 68.729 68.868 0.031 0.000 1.112 127 T HN -0.084 nan 8.240 nan 0.000 0.535 128 F N 2.844 122.749 119.950 -0.076 0.000 2.574 128 F HA 0.648 5.179 4.527 0.007 0.000 0.313 128 F C -0.549 175.196 175.800 -0.093 0.000 1.130 128 F CA -0.950 57.006 58.000 -0.072 0.000 0.936 128 F CB 1.915 40.869 39.000 -0.077 0.000 1.219 128 F HN 0.213 nan 8.300 nan 0.000 0.445 129 T N 1.863 116.207 114.554 -0.350 0.000 2.940 129 T HA 0.372 4.725 4.350 0.006 0.000 0.288 129 T C 0.666 174.991 174.700 -0.626 0.000 1.045 129 T CA -0.400 61.457 62.100 -0.404 0.000 1.018 129 T CB 1.113 69.921 68.868 -0.099 0.000 1.151 129 T HN 0.446 nan 8.240 nan 0.000 0.529 130 F N 1.283 120.923 119.950 -0.517 0.000 2.161 130 F HA 0.063 4.594 4.527 0.006 0.000 0.300 130 F C 2.795 178.261 175.800 -0.558 0.000 1.089 130 F CA 1.567 59.284 58.000 -0.471 0.000 1.282 130 F CB -1.001 37.816 39.000 -0.306 0.000 1.010 130 F HN 0.819 nan 8.300 nan 0.000 0.485 131 A N -0.283 122.212 122.820 -0.541 0.000 1.940 131 A HA -0.212 4.112 4.320 0.006 0.000 0.219 131 A C 2.043 179.447 177.584 -0.301 0.000 1.176 131 A CA 2.031 53.536 52.037 -0.886 0.000 0.631 131 A CB -0.827 17.606 19.000 -0.945 0.000 0.814 131 A HN 0.359 nan 8.150 nan 0.000 0.446 132 D N -1.629 118.708 120.400 -0.106 0.000 2.144 132 D HA -0.169 4.474 4.640 0.006 0.000 0.199 132 D C 1.592 177.992 176.300 0.167 0.000 0.984 132 D CA 1.281 55.332 54.000 0.086 0.000 0.834 132 D CB -0.378 40.575 40.800 0.254 0.000 0.955 132 D HN 0.793 nan 8.370 nan 0.000 0.465 133 W N 1.630 122.924 121.300 -0.010 0.000 2.409 133 W HA -0.136 4.527 4.660 0.006 0.000 0.299 133 W C 2.051 178.548 176.519 -0.037 0.000 1.203 133 W CA 0.836 58.226 57.345 0.075 0.000 1.298 133 W CB -0.301 29.176 29.460 0.030 0.000 1.127 133 W HN -0.269 nan 8.180 nan 0.000 0.528 134 V N 0.488 120.295 119.914 -0.178 0.000 2.343 134 V HA -0.336 3.788 4.120 0.006 0.000 0.247 134 V C 2.224 178.159 176.094 -0.265 0.000 1.051 134 V CA 2.479 64.527 62.300 -0.420 0.000 1.036 134 V CB -1.422 30.036 31.823 -0.608 0.000 0.654 134 V HN 0.198 nan 8.190 nan 0.000 0.451 135 T N -0.851 113.628 114.554 -0.126 0.000 2.746 135 T HA -0.270 4.084 4.350 0.006 0.000 0.267 135 T C 1.907 176.552 174.700 -0.091 0.000 1.039 135 T CA 1.762 63.838 62.100 -0.040 0.000 1.142 135 T CB -0.236 68.658 68.868 0.043 0.000 0.866 135 T HN 0.514 nan 8.240 nan 0.000 0.444 136 Q N 0.429 120.157 119.800 -0.120 0.000 2.061 136 Q HA -0.164 4.179 4.340 0.006 0.000 0.204 136 Q C 1.969 177.837 176.000 -0.220 0.000 0.984 136 Q CA 1.267 56.991 55.803 -0.132 0.000 0.846 136 Q CB 0.031 28.708 28.738 -0.102 0.000 0.902 136 Q HN 0.383 nan 8.270 nan 0.000 0.421 137 E N 0.036 119.997 120.200 -0.399 0.000 2.435 137 E HA -0.074 4.280 4.350 0.006 0.000 0.195 137 E C 0.081 176.526 176.600 -0.258 0.000 1.029 137 E CA 0.217 56.369 56.400 -0.413 0.000 0.865 137 E CB 0.314 29.575 29.700 -0.730 0.000 0.833 137 E HN 0.321 nan 8.360 nan 0.000 0.510 138 Q N -0.264 119.420 119.800 -0.193 0.000 2.457 138 Q HA -0.210 4.134 4.340 0.006 0.000 0.283 138 Q C -0.325 175.606 176.000 -0.115 0.000 1.234 138 Q CA 0.596 56.329 55.803 -0.117 0.000 0.877 138 Q CB -2.361 26.323 28.738 -0.091 0.000 1.250 138 Q HN 0.346 nan 8.270 nan 0.000 0.481 139 L N 1.855 122.998 121.223 -0.133 0.000 2.380 139 L HA 0.258 4.601 4.340 0.006 0.000 0.273 139 L C -1.374 175.494 176.870 -0.003 0.000 1.138 139 L CA -1.564 53.226 54.840 -0.083 0.000 0.832 139 L CB 0.094 42.126 42.059 -0.045 0.000 1.124 139 L HN -0.070 nan 8.230 nan 0.000 0.454 140 P HA 0.137 nan 4.420 nan 0.000 0.275 140 P C -0.861 176.552 177.300 0.190 0.000 1.228 140 P CA -0.233 62.912 63.100 0.075 0.000 0.786 140 P CB 1.264 33.001 31.700 0.061 0.000 0.927 141 V N 4.151 124.176 119.914 0.185 0.000 2.513 141 V HA 0.398 4.521 4.120 0.006 0.000 0.299 141 V C 0.527 176.724 176.094 0.172 0.000 1.035 141 V CA -0.657 61.787 62.300 0.239 0.000 0.889 141 V CB 1.539 33.471 31.823 0.182 0.000 0.988 141 V HN 0.393 nan 8.190 nan 0.000 0.440 142 I N 4.967 125.634 120.570 0.163 0.000 2.362 142 I HA 0.382 4.556 4.170 0.006 0.000 0.289 142 I C -0.715 175.460 176.117 0.096 0.000 0.994 142 I CA -0.638 60.722 61.300 0.101 0.000 1.158 142 I CB 1.752 39.780 38.000 0.045 0.000 1.315 142 I HN 0.425 nan 8.210 nan 0.000 0.451 143 L N 8.669 129.962 121.223 0.117 0.000 2.264 143 L HA 0.484 4.828 4.340 0.006 0.000 0.289 143 L C -0.632 176.331 176.870 0.154 0.000 1.044 143 L CA -0.186 54.718 54.840 0.107 0.000 0.807 143 L CB 1.383 43.481 42.059 0.065 0.000 1.192 143 L HN 0.288 nan 8.230 nan 0.000 0.425 144 V N 6.216 126.197 119.914 0.112 0.000 2.383 144 V HA 0.388 4.511 4.120 0.006 0.000 0.275 144 V C -0.184 175.996 176.094 0.145 0.000 1.036 144 V CA -0.621 61.758 62.300 0.131 0.000 0.889 144 V CB 1.489 33.356 31.823 0.072 0.000 0.985 144 V HN 0.540 nan 8.190 nan 0.000 0.459 145 V N 4.319 124.364 119.914 0.218 0.000 2.347 145 V HA 0.536 4.660 4.120 0.006 0.000 0.280 145 V C 0.884 177.083 176.094 0.176 0.000 1.021 145 V CA -0.461 61.953 62.300 0.190 0.000 0.847 145 V CB 1.447 33.408 31.823 0.230 0.000 0.990 145 V HN 0.945 nan 8.190 nan 0.000 0.444 146 G N 3.866 112.745 108.800 0.133 0.000 2.358 146 G HA2 0.413 4.376 3.960 0.006 0.000 0.273 146 G HA3 0.413 4.376 3.960 0.006 0.000 0.273 146 G C -0.265 174.707 174.900 0.120 0.000 1.215 146 G CA -0.259 44.912 45.100 0.118 0.000 0.910 146 G HN 0.580 nan 8.290 nan 0.000 0.467 147 V N 5.061 125.052 119.914 0.127 0.000 2.387 147 V HA 0.366 4.489 4.120 0.006 0.000 0.260 147 V C 0.459 176.557 176.094 0.007 0.000 1.054 147 V CA 0.018 62.385 62.300 0.111 0.000 0.967 147 V CB -0.421 31.506 31.823 0.173 0.000 1.036 147 V HN 0.923 nan 8.190 nan 0.000 0.481 148 K N 4.185 124.546 120.400 -0.065 0.000 2.615 148 K HA 0.455 4.779 4.320 0.006 0.000 0.291 148 K C -1.277 175.182 176.600 -0.234 0.000 1.017 148 K CA -1.172 55.019 56.287 -0.160 0.000 0.882 148 K CB 2.058 34.522 32.500 -0.060 0.000 1.522 148 K HN 0.308 nan 8.250 nan 0.000 0.412 149 L N 1.231 122.298 121.223 -0.260 0.000 2.540 149 L HA 0.239 4.582 4.340 0.006 0.000 0.276 149 L C 1.157 178.013 176.870 -0.025 0.000 1.212 149 L CA 2.622 57.375 54.840 -0.145 0.000 0.893 149 L CB 0.043 42.038 42.059 -0.107 0.000 1.138 149 L HN 1.067 nan 8.230 nan 0.000 0.491 150 G N 1.951 110.774 108.800 0.038 0.000 2.213 150 G HA2 -0.333 3.631 3.960 0.006 0.000 0.226 150 G HA3 -0.333 3.631 3.960 0.006 0.000 0.226 150 G C 0.967 175.776 174.900 -0.151 0.000 0.992 150 G CA 0.476 45.523 45.100 -0.089 0.000 0.632 150 G HN 1.165 nan 8.290 nan 0.000 0.511 151 C N 0.172 119.494 119.300 0.038 0.000 2.468 151 C HA 0.528 4.992 4.460 0.006 0.000 0.277 151 C C 2.540 177.543 174.990 0.020 0.000 1.400 151 C CA 0.882 59.937 59.018 0.060 0.000 1.770 151 C CB -1.262 26.552 27.740 0.123 0.000 1.905 151 C HN 0.489 nan 8.230 nan 0.000 0.519 152 I N 2.429 123.007 120.570 0.013 0.000 2.179 152 I HA -0.175 3.999 4.170 0.006 0.000 0.242 152 I C 2.783 178.837 176.117 -0.104 0.000 1.088 152 I CA 2.241 63.479 61.300 -0.102 0.000 1.357 152 I CB -0.713 37.175 38.000 -0.186 0.000 1.051 152 I HN 0.430 nan 8.210 nan 0.000 0.409 153 N N 0.830 119.463 118.700 -0.112 0.000 2.043 153 N HA -0.248 4.496 4.740 0.006 0.000 0.193 153 N C 1.910 177.406 175.510 -0.023 0.000 1.037 153 N CA 1.970 54.961 53.050 -0.100 0.000 0.851 153 N CB -0.319 38.075 38.487 -0.154 0.000 1.027 153 N HN 0.428 nan 8.380 nan 0.000 0.422 154 H N -1.165 117.899 119.070 -0.010 0.000 2.423 154 H HA 0.078 4.637 4.556 0.005 0.000 0.297 154 H C 1.848 177.147 175.328 -0.048 0.000 1.075 154 H CA 0.811 56.853 56.048 -0.009 0.000 1.342 154 H CB 0.033 29.803 29.762 0.014 0.000 1.395 154 H HN 0.403 nan 8.280 nan 0.000 0.530 155 A N 0.914 123.749 122.820 0.025 0.000 1.929 155 A HA -0.133 4.191 4.320 0.006 0.000 0.216 155 A C 2.209 179.712 177.584 -0.134 0.000 1.176 155 A CA 1.090 53.073 52.037 -0.091 0.000 0.628 155 A CB -0.172 18.711 19.000 -0.196 0.000 0.816 155 A HN 0.200 nan 8.150 nan 0.000 0.444 156 M N -0.388 119.141 119.600 -0.117 0.000 2.132 156 M HA 0.001 4.485 4.480 0.006 0.000 0.263 156 M C 2.145 178.390 176.300 -0.091 0.000 1.065 156 M CA 1.147 56.375 55.300 -0.121 0.000 1.122 156 M CB -1.392 31.146 32.600 -0.103 0.000 1.365 156 M HN 0.381 nan 8.290 nan 0.000 0.411 157 L N -0.518 120.685 121.223 -0.034 0.000 2.012 157 L HA -0.227 4.117 4.340 0.006 0.000 0.210 157 L C 2.450 179.279 176.870 -0.068 0.000 1.073 157 L CA 1.463 56.301 54.840 -0.003 0.000 0.748 157 L CB -1.109 40.995 42.059 0.075 0.000 0.891 157 L HN 0.302 nan 8.230 nan 0.000 0.431 158 T N -0.276 114.216 114.554 -0.102 0.000 2.737 158 T HA -0.135 4.219 4.350 0.006 0.000 0.265 158 T C 2.023 176.521 174.700 -0.338 0.000 1.038 158 T CA 1.199 63.160 62.100 -0.231 0.000 1.144 158 T CB -0.297 68.472 68.868 -0.165 0.000 0.866 158 T HN 0.431 nan 8.240 nan 0.000 0.434 159 A N 1.617 124.283 122.820 -0.255 0.000 1.908 159 A HA -0.191 4.132 4.320 0.006 0.000 0.218 159 A C 2.327 179.735 177.584 -0.294 0.000 1.181 159 A CA 1.513 53.390 52.037 -0.266 0.000 0.627 159 A CB -0.648 18.221 19.000 -0.219 0.000 0.818 159 A HN 0.524 nan 8.150 nan 0.000 0.445 160 Q N -0.741 118.898 119.800 -0.269 0.000 2.119 160 Q HA -0.076 4.268 4.340 0.006 0.000 0.201 160 Q C 2.165 177.914 176.000 -0.417 0.000 0.972 160 Q CA 1.404 56.981 55.803 -0.376 0.000 0.847 160 Q CB -0.277 28.298 28.738 -0.272 0.000 0.903 160 Q HN 0.497 nan 8.270 nan 0.000 0.433 161 V N 1.090 120.861 119.914 -0.238 0.000 2.427 161 V HA -0.239 3.884 4.120 0.006 0.000 0.248 161 V C 2.109 178.047 176.094 -0.260 0.000 1.051 161 V CA 1.398 63.624 62.300 -0.124 0.000 1.048 161 V CB -0.323 31.427 31.823 -0.122 0.000 0.666 161 V HN 0.314 nan 8.190 nan 0.000 0.456 162 I N -0.576 119.679 120.570 -0.525 0.000 2.226 162 I HA -0.288 3.886 4.170 0.006 0.000 0.245 162 I C 2.629 178.603 176.117 -0.238 0.000 1.100 162 I CA 1.556 62.538 61.300 -0.530 0.000 1.374 162 I CB -0.334 37.254 38.000 -0.687 0.000 1.057 162 I HN 0.355 nan 8.210 nan 0.000 0.413 163 Q N -0.336 119.313 119.800 -0.251 0.000 2.119 163 Q HA -0.202 4.142 4.340 0.006 0.000 0.201 163 Q C 2.214 178.166 176.000 -0.080 0.000 0.972 163 Q CA 1.110 56.809 55.803 -0.174 0.000 0.847 163 Q CB -0.141 28.462 28.738 -0.226 0.000 0.903 163 Q HN 0.571 nan 8.270 nan 0.000 0.433 164 H N -0.024 119.023 119.070 -0.038 0.000 2.421 164 H HA -0.024 4.536 4.556 0.006 0.000 0.298 164 H C 1.700 177.044 175.328 0.027 0.000 1.087 164 H CA 1.288 57.338 56.048 0.003 0.000 1.330 164 H CB -0.121 29.656 29.762 0.024 0.000 1.388 164 H HN 0.276 nan 8.280 nan 0.000 0.526 165 A N -0.092 122.814 122.820 0.143 0.000 2.235 165 A HA 0.269 4.592 4.320 0.006 0.000 0.208 165 A C 1.899 179.534 177.584 0.085 0.000 1.172 165 A CA 0.937 53.056 52.037 0.137 0.000 0.786 165 A CB -0.418 18.695 19.000 0.188 0.000 0.804 165 A HN 0.498 nan 8.150 nan 0.000 0.479 166 G N -1.284 107.548 108.800 0.055 0.000 2.147 166 G HA2 -0.204 3.760 3.960 0.006 0.000 0.244 166 G HA3 -0.204 3.760 3.960 0.006 0.000 0.244 166 G C -0.012 174.897 174.900 0.015 0.000 1.005 166 G CA 0.384 45.503 45.100 0.032 0.000 0.713 166 G HN 0.440 nan 8.290 nan 0.000 0.515 167 L N 0.329 121.555 121.223 0.004 0.000 2.375 167 L HA 0.564 4.907 4.340 0.006 0.000 0.268 167 L C 0.850 177.708 176.870 -0.021 0.000 1.058 167 L CA -0.831 54.008 54.840 -0.001 0.000 0.803 167 L CB 1.456 43.526 42.059 0.019 0.000 1.212 167 L HN 0.090 nan 8.230 nan 0.000 0.451 168 T N 2.798 117.349 114.554 -0.005 0.000 2.794 168 T HA 0.241 4.595 4.350 0.006 0.000 0.296 168 T C -0.224 174.480 174.700 0.006 0.000 0.949 168 T CA -0.263 61.838 62.100 0.002 0.000 1.101 168 T CB 0.737 69.618 68.868 0.022 0.000 0.905 168 T HN 0.172 nan 8.240 nan 0.000 0.516 169 L N 4.377 125.593 121.223 -0.011 0.000 2.282 169 L HA 0.513 4.857 4.340 0.006 0.000 0.287 169 L C 1.177 178.077 176.870 0.050 0.000 1.075 169 L CA -0.145 54.694 54.840 -0.002 0.000 0.839 169 L CB -0.153 41.877 42.059 -0.049 0.000 1.219 169 L HN 0.770 nan 8.230 nan 0.000 0.434 170 A N 3.668 126.540 122.820 0.087 0.000 2.014 170 A HA 0.514 4.838 4.320 0.006 0.000 0.218 170 A C 1.061 178.698 177.584 0.088 0.000 1.163 170 A CA 1.104 53.205 52.037 0.107 0.000 0.652 170 A CB -0.533 18.572 19.000 0.175 0.000 0.808 170 A HN 0.924 nan 8.150 nan 0.000 0.449 171 G N -2.904 105.960 108.800 0.106 0.000 2.313 171 G HA2 0.417 4.381 3.960 0.006 0.000 0.296 171 G HA3 0.417 4.381 3.960 0.006 0.000 0.296 171 G C -1.237 173.800 174.900 0.228 0.000 1.356 171 G CA -0.261 44.921 45.100 0.137 0.000 0.833 171 G HN 0.898 nan 8.290 nan 0.000 0.552 172 W N -0.389 120.905 121.300 -0.011 0.000 3.031 172 W HA 0.793 5.456 4.660 0.005 0.000 0.337 172 W C -1.730 174.790 176.519 0.002 0.000 1.187 172 W CA -1.492 55.849 57.345 -0.007 0.000 1.166 172 W CB 1.162 30.616 29.460 -0.010 0.000 1.437 172 W HN 0.589 nan 8.180 nan 0.000 0.551 173 V N 2.273 122.275 119.914 0.146 0.000 2.540 173 V HA 0.645 4.768 4.120 0.006 0.000 0.302 173 V C 0.086 176.244 176.094 0.107 0.000 1.035 173 V CA -0.869 61.406 62.300 -0.041 0.000 0.873 173 V CB 1.119 32.946 31.823 0.007 0.000 0.992 173 V HN 0.746 nan 8.190 nan 0.000 0.428 174 A N 3.610 126.402 122.820 -0.046 0.000 2.276 174 A HA 0.661 4.985 4.320 0.006 0.000 0.300 174 A C -0.178 177.460 177.584 0.090 0.000 1.235 174 A CA -0.296 51.829 52.037 0.146 0.000 0.867 174 A CB 0.112 19.185 19.000 0.122 0.000 1.137 174 A HN 0.752 nan 8.150 nan 0.000 0.527 175 N N 2.056 120.830 118.700 0.123 0.000 2.424 175 N HA 0.283 5.026 4.740 0.006 0.000 0.271 175 N C -1.501 174.074 175.510 0.109 0.000 0.985 175 N CA -0.477 52.624 53.050 0.084 0.000 0.921 175 N CB 1.176 39.709 38.487 0.077 0.000 1.149 175 N HN 0.477 nan 8.380 nan 0.000 0.492 176 D N 2.915 123.374 120.400 0.097 0.000 2.402 176 D HA 0.040 4.683 4.640 0.006 0.000 0.235 176 D C 1.437 177.840 176.300 0.171 0.000 1.226 176 D CA -0.124 53.951 54.000 0.126 0.000 0.918 176 D CB 0.827 41.682 40.800 0.092 0.000 1.043 176 D HN 0.435 nan 8.370 nan 0.000 0.506 177 V N 0.746 120.741 119.914 0.135 0.000 3.306 177 V HA 0.052 4.176 4.120 0.006 0.000 0.264 177 V C 0.843 177.012 176.094 0.125 0.000 1.149 177 V CA 0.642 63.037 62.300 0.157 0.000 1.143 177 V CB -0.724 31.157 31.823 0.097 0.000 0.767 177 V HN 0.453 nan 8.190 nan 0.000 0.476 178 T N -3.305 111.222 114.554 -0.046 0.000 2.887 178 T HA 0.684 5.038 4.350 0.006 0.000 0.292 178 T C -3.150 171.148 174.700 -0.670 0.000 1.087 178 T CA -2.216 59.669 62.100 -0.358 0.000 1.009 178 T CB 1.718 70.433 68.868 -0.256 0.000 1.203 178 T HN 0.085 nan 8.240 nan 0.000 0.518 179 P HA 0.237 nan 4.420 nan 0.000 0.269 179 P C -2.497 174.549 177.300 -0.423 0.000 1.211 179 P CA -0.808 61.734 63.100 -0.931 0.000 0.781 179 P CB -1.019 30.062 31.700 -1.031 0.000 0.877 180 P HA 0.082 nan 4.420 nan 0.000 0.258 180 P C 0.245 177.444 177.300 -0.168 0.000 1.172 180 P CA 1.003 63.970 63.100 -0.222 0.000 0.762 180 P CB 0.041 31.647 31.700 -0.156 0.000 0.764 181 G N 2.148 110.876 108.800 -0.119 0.000 2.644 181 G HA2 0.275 4.239 3.960 0.006 0.000 0.307 181 G HA3 0.275 4.239 3.960 0.006 0.000 0.307 181 G C 0.597 175.487 174.900 -0.016 0.000 1.250 181 G CA -0.661 44.392 45.100 -0.078 0.000 0.996 181 G HN 0.371 nan 8.290 nan 0.000 0.489 182 K N -0.687 119.701 120.400 -0.019 0.000 2.044 182 K HA -0.096 4.228 4.320 0.006 0.000 0.210 182 K C 1.167 177.793 176.600 0.043 0.000 1.049 182 K CA 1.100 57.392 56.287 0.007 0.000 0.927 182 K CB 0.040 32.538 32.500 -0.003 0.000 0.713 182 K HN 0.205 nan 8.250 nan 0.000 0.443 183 R N -0.123 120.408 120.500 0.052 0.000 2.694 183 R HA 0.042 4.386 4.340 0.006 0.000 0.334 183 R C 1.073 177.463 176.300 0.150 0.000 1.143 183 R CA 0.005 56.170 56.100 0.109 0.000 1.073 183 R CB -0.231 30.161 30.300 0.154 0.000 1.366 183 R HN 0.437 nan 8.270 nan 0.000 0.577 184 H N 0.616 119.710 119.070 0.040 0.000 2.353 184 H HA -0.041 4.519 4.556 0.006 0.000 0.300 184 H C 1.355 176.750 175.328 0.111 0.000 1.090 184 H CA 1.880 57.960 56.048 0.054 0.000 1.327 184 H CB 0.605 30.375 29.762 0.014 0.000 1.383 184 H HN 0.234 nan 8.280 nan 0.000 0.508 185 A N 0.838 123.709 122.820 0.084 0.000 1.930 185 A HA -0.141 4.182 4.320 0.006 0.000 0.217 185 A C 2.275 179.872 177.584 0.022 0.000 1.175 185 A CA 1.570 53.627 52.037 0.033 0.000 0.627 185 A CB -0.263 18.780 19.000 0.072 0.000 0.815 185 A HN 0.482 nan 8.150 nan 0.000 0.443 186 E N -1.286 118.950 120.200 0.059 0.000 2.106 186 E HA -0.125 4.228 4.350 0.006 0.000 0.192 186 E C 1.652 178.253 176.600 0.003 0.000 0.984 186 E CA 1.154 57.575 56.400 0.034 0.000 0.806 186 E CB -0.397 29.332 29.700 0.049 0.000 0.750 186 E HN 0.732 nan 8.360 nan 0.000 0.458 187 Y N 0.037 120.295 120.300 -0.069 0.000 2.145 187 Y HA -0.192 4.363 4.550 0.009 0.000 0.286 187 Y C 2.133 177.988 175.900 -0.074 0.000 1.145 187 Y CA 1.208 59.262 58.100 -0.076 0.000 1.148 187 Y CB -0.059 38.351 38.460 -0.084 0.000 0.981 187 Y HN 0.058 nan 8.280 nan 0.000 0.507 188 M N -0.937 118.676 119.600 0.021 0.000 2.117 188 M HA -0.203 4.281 4.480 0.006 0.000 0.262 188 M C 2.033 178.379 176.300 0.076 0.000 1.065 188 M CA 1.760 57.090 55.300 0.049 0.000 1.114 188 M CB -1.500 31.069 32.600 -0.051 0.000 1.361 188 M HN 0.188 nan 8.290 nan 0.000 0.408 189 T N 0.321 114.888 114.554 0.022 0.000 2.737 189 T HA -0.103 4.251 4.350 0.006 0.000 0.265 189 T C 1.829 176.519 174.700 -0.017 0.000 1.038 189 T CA 1.952 64.062 62.100 0.016 0.000 1.144 189 T CB -0.345 68.523 68.868 -0.001 0.000 0.866 189 T HN 0.396 nan 8.240 nan 0.000 0.434 190 T N 2.589 117.092 114.554 -0.084 0.000 2.684 190 T HA 0.010 4.363 4.350 0.006 0.000 0.267 190 T C 1.997 176.609 174.700 -0.146 0.000 1.036 190 T CA 0.968 62.982 62.100 -0.144 0.000 1.148 190 T CB -0.508 68.198 68.868 -0.269 0.000 0.863 190 T HN 0.240 nan 8.240 nan 0.000 0.436 191 L N 0.673 121.808 121.223 -0.147 0.000 2.083 191 L HA -0.111 4.233 4.340 0.006 0.000 0.209 191 L C 2.917 179.677 176.870 -0.183 0.000 1.083 191 L CA 1.166 55.847 54.840 -0.265 0.000 0.752 191 L CB -1.052 40.822 42.059 -0.308 0.000 0.899 191 L HN 0.281 nan 8.230 nan 0.000 0.433 192 T N -1.007 113.628 114.554 0.134 0.000 2.746 192 T HA -0.208 4.146 4.350 0.006 0.000 0.267 192 T C 2.042 176.797 174.700 0.093 0.000 1.039 192 T CA 1.149 63.413 62.100 0.273 0.000 1.142 192 T CB -0.174 68.843 68.868 0.250 0.000 0.866 192 T HN 0.240 nan 8.240 nan 0.000 0.444 193 R N 0.390 120.898 120.500 0.014 0.000 2.073 193 R HA 0.034 4.377 4.340 0.006 0.000 0.234 193 R C 2.348 178.615 176.300 -0.056 0.000 1.134 193 R CA 1.420 57.508 56.100 -0.019 0.000 0.952 193 R CB -0.168 30.109 30.300 -0.039 0.000 0.850 193 R HN 0.392 nan 8.270 nan 0.000 0.433 194 M N -0.147 119.385 119.600 -0.113 0.000 2.435 194 M HA 0.108 4.592 4.480 0.006 0.000 0.265 194 M C 0.396 176.590 176.300 -0.176 0.000 1.104 194 M CA 0.485 55.700 55.300 -0.141 0.000 1.140 194 M CB 0.458 32.958 32.600 -0.168 0.000 1.372 194 M HN -0.002 nan 8.290 nan 0.000 0.456 195 I N 3.500 123.919 120.570 -0.252 0.000 2.352 195 I HA 0.111 4.285 4.170 0.006 0.000 0.290 195 I C -1.638 174.403 176.117 -0.127 0.000 1.036 195 I CA -1.661 59.460 61.300 -0.299 0.000 1.336 195 I CB 0.736 38.321 38.000 -0.691 0.000 1.407 195 I HN -0.084 nan 8.210 nan 0.000 0.497 196 P HA 0.264 nan 4.420 nan 0.000 0.218 196 P C -0.701 176.611 177.300 0.019 0.000 1.793 196 P CA 0.136 63.217 63.100 -0.032 0.000 0.941 196 P CB 0.098 31.764 31.700 -0.057 0.000 1.919 197 A N 1.833 124.711 122.820 0.096 0.000 2.599 197 A HA 0.642 4.965 4.320 0.006 0.000 0.294 197 A C -3.071 174.658 177.584 0.242 0.000 1.055 197 A CA -1.416 50.708 52.037 0.144 0.000 0.683 197 A CB 0.965 20.058 19.000 0.155 0.000 1.278 197 A HN 0.008 nan 8.150 nan 0.000 0.412 198 P HA 0.285 nan 4.420 nan 0.000 0.268 198 P C -0.388 176.894 177.300 -0.031 0.000 1.204 198 P CA -0.106 63.048 63.100 0.091 0.000 0.768 198 P CB 0.611 32.331 31.700 0.033 0.000 0.842 199 L N 4.476 125.569 121.223 -0.218 0.000 2.433 199 L HA 0.029 4.373 4.340 0.006 0.000 0.275 199 L C 1.018 177.620 176.870 -0.447 0.000 1.128 199 L CA 0.404 54.764 54.840 -0.799 0.000 0.875 199 L CB -0.570 41.068 42.059 -0.703 0.000 1.171 199 L HN 0.318 nan 8.230 nan 0.000 0.463 200 L N 5.190 126.168 121.223 -0.409 0.000 2.395 200 L HA 0.350 4.694 4.340 0.006 0.000 0.218 200 L C 1.134 177.895 176.870 -0.182 0.000 1.130 200 L CA 0.499 55.211 54.840 -0.213 0.000 0.826 200 L CB -0.825 41.148 42.059 -0.143 0.000 0.941 200 L HN 0.908 nan 8.230 nan 0.000 0.451 201 G N -0.052 108.599 108.800 -0.248 0.000 2.352 201 G HA2 0.111 4.074 3.960 0.006 0.000 0.302 201 G HA3 0.111 4.074 3.960 0.006 0.000 0.302 201 G C -1.905 172.905 174.900 -0.150 0.000 1.370 201 G CA -0.734 44.285 45.100 -0.136 0.000 0.918 201 G HN -0.056 nan 8.290 nan 0.000 0.610 202 E N -0.287 119.873 120.200 -0.066 0.000 2.224 202 E HA 0.607 4.961 4.350 0.006 0.000 0.265 202 E C -0.727 175.799 176.600 -0.122 0.000 0.878 202 E CA -0.852 55.505 56.400 -0.072 0.000 0.759 202 E CB 1.431 31.111 29.700 -0.033 0.000 1.164 202 E HN 0.446 nan 8.360 nan 0.000 0.414 203 I N 6.834 127.319 120.570 -0.142 0.000 2.315 203 I HA 0.305 4.479 4.170 0.006 0.000 0.291 203 I C -1.944 174.005 176.117 -0.279 0.000 1.006 203 I CA -2.229 58.885 61.300 -0.311 0.000 1.265 203 I CB 1.271 39.190 38.000 -0.134 0.000 1.387 203 I HN 0.403 nan 8.210 nan 0.000 0.475 204 P HA -0.110 nan 4.420 nan 0.000 0.272 204 P C -0.764 176.488 177.300 -0.079 0.000 1.230 204 P CA -0.385 62.584 63.100 -0.218 0.000 0.788 204 P CB 0.512 32.050 31.700 -0.271 0.000 0.949 205 W N 3.955 125.172 121.300 -0.138 0.000 2.417 205 W HA 0.239 4.899 4.660 0.000 0.000 0.332 205 W C -1.291 175.182 176.519 -0.077 0.000 1.413 205 W CA 0.484 57.774 57.345 -0.092 0.000 1.299 205 W CB -0.471 28.937 29.460 -0.086 0.000 1.304 205 W HN 0.171 nan 8.180 nan 0.000 0.565 206 L N 6.931 127.762 121.223 -0.653 0.000 2.385 206 L HA 0.659 5.003 4.340 0.006 0.000 0.273 206 L C 0.572 176.923 176.870 -0.866 0.000 0.990 206 L CA -1.175 53.249 54.840 -0.692 0.000 0.821 206 L CB 1.294 43.163 42.059 -0.317 0.000 1.279 206 L HN 0.578 nan 8.230 nan 0.000 0.412 214 A N 1.756 124.584 122.820 0.013 0.000 2.527 214 A HA 0.539 4.863 4.320 0.006 0.000 0.313 214 A C 0.932 178.525 177.584 0.015 0.000 1.410 214 A CA 0.810 52.846 52.037 -0.002 0.000 1.060 214 A CB -0.722 18.261 19.000 -0.028 0.000 1.137 214 A HN 1.043 nan 8.150 nan 0.000 0.542 215 T N -1.152 113.428 114.554 0.043 0.000 3.040 215 T HA 0.180 4.533 4.350 0.006 0.000 0.266 215 T C 1.649 176.377 174.700 0.048 0.000 1.005 215 T CA 0.755 62.944 62.100 0.148 0.000 0.906 215 T CB 0.297 69.288 68.868 0.205 0.000 1.082 215 T HN 0.612 nan 8.240 nan 0.000 0.531 216 G N 3.295 112.070 108.800 -0.041 0.000 2.475 216 G HA2 -0.298 3.666 3.960 0.006 0.000 0.220 216 G HA3 -0.298 3.666 3.960 0.006 0.000 0.220 216 G C 1.491 176.310 174.900 -0.135 0.000 1.125 216 G CA 1.137 46.193 45.100 -0.073 0.000 0.755 216 G HN 0.764 nan 8.290 nan 0.000 0.565 217 K N -0.669 119.572 120.400 -0.267 0.000 2.280 217 K HA -0.061 4.263 4.320 0.006 0.000 0.202 217 K C 1.643 178.013 176.600 -0.383 0.000 1.047 217 K CA 1.136 57.208 56.287 -0.359 0.000 0.942 217 K CB -0.387 31.818 32.500 -0.491 0.000 0.739 217 K HN 0.378 nan 8.250 nan 0.000 0.457 218 Y N 1.149 121.425 120.300 -0.040 0.000 2.529 218 Y HA 0.193 4.747 4.550 0.007 0.000 0.290 218 Y C 0.474 176.340 175.900 -0.057 0.000 1.177 218 Y CA -0.460 57.615 58.100 -0.042 0.000 1.305 218 Y CB 0.235 38.674 38.460 -0.035 0.000 1.047 218 Y HN -0.003 nan 8.280 nan 0.000 0.522 219 I N 0.796 121.383 120.570 0.029 0.000 2.377 219 I HA 0.097 4.270 4.170 0.006 0.000 0.293 219 I C -0.001 176.094 176.117 -0.037 0.000 0.987 219 I CA -0.750 60.544 61.300 -0.009 0.000 1.185 219 I CB 1.237 39.225 38.000 -0.020 0.000 1.341 219 I HN 0.168 nan 8.210 nan 0.000 0.455 220 N N 5.491 124.166 118.700 -0.042 0.000 2.678 220 N HA 0.131 4.875 4.740 0.006 0.000 0.231 220 N C 0.797 176.288 175.510 -0.032 0.000 1.038 220 N CA -0.467 52.560 53.050 -0.039 0.000 0.932 220 N CB 0.863 39.327 38.487 -0.037 0.000 1.176 220 N HN 0.473 nan 8.380 nan 0.000 0.511 221 L N 4.128 125.335 121.223 -0.027 0.000 2.362 221 L HA 0.030 4.374 4.340 0.006 0.000 0.219 221 L C 2.264 179.154 176.870 0.033 0.000 1.134 221 L CA 1.061 55.898 54.840 -0.003 0.000 0.807 221 L CB -0.243 41.809 42.059 -0.013 0.000 0.927 221 L HN 0.667 nan 8.230 nan 0.000 0.447 222 A N -1.093 121.739 122.820 0.021 0.000 2.178 222 A HA -0.084 4.240 4.320 0.006 0.000 0.218 222 A C 1.941 179.545 177.584 0.032 0.000 1.157 222 A CA 1.174 53.231 52.037 0.034 0.000 0.689 222 A CB -0.636 18.374 19.000 0.017 0.000 0.787 222 A HN 0.477 nan 8.150 nan 0.000 0.465 223 L N -1.139 120.094 121.223 0.016 0.000 2.607 223 L HA 0.281 4.625 4.340 0.006 0.000 0.228 223 L C 0.801 177.687 176.870 0.027 0.000 1.123 223 L CA -0.237 54.611 54.840 0.014 0.000 0.890 223 L CB -0.174 41.877 42.059 -0.013 0.000 1.103 223 L HN 0.272 nan 8.230 nan 0.000 0.468 224 L N 0.000 121.245 121.223 0.036 0.000 2.949 224 L HA 0.000 4.344 4.340 0.006 0.000 0.249 224 L CA 0.000 54.867 54.840 0.046 0.000 0.813 224 L CB 0.000 42.034 42.059 -0.041 0.000 0.961 224 L HN 0.000 nan 8.230 nan 0.000 0.502