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 3gal_1_B DATA FIRST_RESID 1 DATA SEQUENCE SNVPHKSSLP EGIRPGTVLR IRGLVPPNAS RFHVNLLCGE EQGSDAALHF DATA SEQUENCE NPRLDTSEVV FNSKEQGSWG REERGPGVPF QRGQPFEVLI IASDDGFKAV DATA SEQUENCE VGDAQYHHFR HRLPLARVRL VEVGGDVQLD SVRIF 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 0.000 174.591 174.600 -0.015 0.000 1.055 1 S CA 0.000 58.188 58.200 -0.021 0.000 1.107 1 S CB 0.000 63.186 63.200 -0.023 0.000 0.593 2 N N -0.383 118.314 118.700 -0.006 0.000 2.143 2 N HA 0.605 5.317 4.740 -0.047 0.000 0.294 2 N C -0.444 175.076 175.510 0.017 0.000 0.929 2 N CA 0.246 53.299 53.050 0.005 0.000 0.723 2 N CB 2.169 40.659 38.487 0.005 0.000 1.981 2 N HN 1.300 nan 8.380 nan 0.000 0.854 3 V N 0.351 120.276 119.914 0.020 0.000 2.078 3 V HA 0.009 4.101 4.120 -0.047 0.000 0.343 3 V C -2.657 173.463 176.094 0.044 0.000 1.620 3 V CA -1.009 61.308 62.300 0.027 0.000 0.824 3 V CB -0.136 31.702 31.823 0.025 0.000 1.139 3 V HN 0.256 nan 8.190 nan 0.000 0.198 4 P HA 0.250 nan 4.420 nan 0.000 0.270 4 P C -1.132 176.225 177.300 0.095 0.000 1.227 4 P CA 0.298 63.436 63.100 0.064 0.000 0.788 4 P CB 0.231 31.971 31.700 0.067 0.000 0.926 5 H N 0.120 119.195 119.070 0.009 0.000 2.524 5 H HA 0.537 5.065 4.556 -0.047 0.000 0.353 5 H C -0.701 174.638 175.328 0.019 0.000 1.136 5 H CA -0.635 55.418 56.048 0.009 0.000 1.193 5 H CB 1.295 31.059 29.762 0.003 0.000 1.558 5 H HN 0.173 nan 8.280 nan 0.000 0.515 6 K N 3.282 123.351 120.400 -0.553 0.000 2.535 6 K HA 0.419 4.711 4.320 -0.047 0.000 0.250 6 K C -1.488 174.874 176.600 -0.397 0.000 0.948 6 K CA -0.819 55.286 56.287 -0.302 0.000 0.796 6 K CB 2.117 34.530 32.500 -0.145 0.000 1.216 6 K HN 0.644 nan 8.250 nan 0.000 0.432 7 S N 0.708 116.308 115.700 -0.166 0.000 2.526 7 S HA 0.433 4.875 4.470 -0.047 0.000 0.293 7 S C -0.575 174.012 174.600 -0.021 0.000 1.092 7 S CA -0.837 57.318 58.200 -0.074 0.000 0.980 7 S CB 1.980 65.216 63.200 0.059 0.000 1.048 7 S HN 0.383 nan 8.310 nan 0.000 0.483 8 S N 1.292 116.982 115.700 -0.016 0.000 2.616 8 S HA 0.599 5.041 4.470 -0.047 0.000 0.277 8 S C -0.578 174.029 174.600 0.012 0.000 1.234 8 S CA -0.703 57.496 58.200 -0.002 0.000 1.028 8 S CB 0.187 63.383 63.200 -0.006 0.000 0.988 8 S HN 0.566 nan 8.310 nan 0.000 0.522 9 L N 4.389 125.623 121.223 0.019 0.000 2.488 9 L HA 0.309 4.621 4.340 -0.047 0.000 0.250 9 L C -1.684 175.199 176.870 0.023 0.000 1.280 9 L CA -1.494 53.362 54.840 0.026 0.000 0.929 9 L CB 1.381 43.463 42.059 0.039 0.000 1.200 9 L HN 0.463 nan 8.230 nan 0.000 0.495 10 P HA -0.203 nan 4.420 nan 0.000 0.216 10 P C 0.954 178.264 177.300 0.017 0.000 1.150 10 P CA 1.440 64.549 63.100 0.015 0.000 0.843 10 P CB 0.602 32.310 31.700 0.012 0.000 0.787 11 E N -0.817 119.395 120.200 0.020 0.000 2.400 11 E HA 0.198 4.520 4.350 -0.047 0.000 0.195 11 E C 1.067 177.681 176.600 0.023 0.000 1.012 11 E CA 0.532 56.944 56.400 0.020 0.000 0.875 11 E CB 0.234 29.947 29.700 0.022 0.000 0.859 11 E HN 0.218 nan 8.360 nan 0.000 0.498 12 G N 1.467 110.285 108.800 0.030 0.000 2.548 12 G HA2 -0.210 3.722 3.960 -0.047 0.000 0.208 12 G HA3 -0.210 3.722 3.960 -0.047 0.000 0.208 12 G C -0.411 174.517 174.900 0.046 0.000 1.308 12 G CA -0.269 44.853 45.100 0.037 0.000 0.924 12 G HN 0.223 nan 8.290 nan 0.000 0.540 13 I N -2.590 118.012 120.570 0.053 0.000 2.785 13 I HA 0.973 5.115 4.170 -0.047 0.000 0.302 13 I C -0.278 175.860 176.117 0.034 0.000 1.069 13 I CA -1.371 59.967 61.300 0.064 0.000 1.045 13 I CB 2.296 40.367 38.000 0.117 0.000 1.236 13 I HN 0.712 nan 8.210 nan 0.000 0.429 14 R N 2.756 123.279 120.500 0.039 0.000 2.888 14 R HA 0.624 4.936 4.340 -0.047 0.000 0.266 14 R C -2.809 173.509 176.300 0.031 0.000 1.020 14 R CA -1.715 54.396 56.100 0.018 0.000 0.963 14 R CB 1.381 31.697 30.300 0.025 0.000 1.197 14 R HN 0.418 nan 8.270 nan 0.000 0.481 15 P HA 0.119 nan 4.420 nan 0.000 0.268 15 P C 0.203 177.535 177.300 0.053 0.000 1.204 15 P CA 0.727 63.850 63.100 0.039 0.000 0.768 15 P CB 0.730 32.449 31.700 0.033 0.000 0.842 16 G N 1.280 110.123 108.800 0.071 0.000 2.184 16 G HA2 -0.175 3.757 3.960 -0.047 0.000 0.206 16 G HA3 -0.175 3.757 3.960 -0.047 0.000 0.206 16 G C 0.228 175.190 174.900 0.103 0.000 0.995 16 G CA -0.255 44.892 45.100 0.079 0.000 0.651 16 G HN 0.576 nan 8.290 nan 0.000 0.511 17 T N 1.051 115.673 114.554 0.113 0.000 2.869 17 T HA 0.555 4.877 4.350 -0.047 0.000 0.295 17 T C 0.039 174.835 174.700 0.159 0.000 0.987 17 T CA 0.045 62.225 62.100 0.132 0.000 1.109 17 T CB 2.335 71.279 68.868 0.127 0.000 0.932 17 T HN 0.528 nan 8.240 nan 0.000 0.518 18 V N 4.537 124.555 119.914 0.174 0.000 2.588 18 V HA 0.463 4.555 4.120 -0.047 0.000 0.304 18 V C -0.425 175.744 176.094 0.124 0.000 1.042 18 V CA -0.904 61.508 62.300 0.187 0.000 0.877 18 V CB 2.028 34.002 31.823 0.250 0.000 0.996 18 V HN 0.711 nan 8.190 nan 0.000 0.425 19 L N 5.495 126.775 121.223 0.095 0.000 2.298 19 L HA 0.666 4.978 4.340 -0.047 0.000 0.284 19 L C -0.188 176.703 176.870 0.036 0.000 1.013 19 L CA -0.533 54.318 54.840 0.018 0.000 0.824 19 L CB 1.175 43.250 42.059 0.027 0.000 1.221 19 L HN 0.737 nan 8.230 nan 0.000 0.418 20 R N 5.222 125.716 120.500 -0.010 0.000 2.387 20 R HA 0.673 4.985 4.340 -0.047 0.000 0.314 20 R C -1.546 174.756 176.300 0.004 0.000 0.958 20 R CA -0.473 55.658 56.100 0.053 0.000 0.846 20 R CB 1.432 31.825 30.300 0.155 0.000 1.147 20 R HN 0.629 nan 8.270 nan 0.000 0.447 21 I N 4.801 125.400 120.570 0.049 0.000 2.447 21 I HA 0.444 4.586 4.170 -0.047 0.000 0.287 21 I C -0.471 175.636 176.117 -0.017 0.000 1.023 21 I CA -0.624 60.696 61.300 0.033 0.000 1.083 21 I CB 1.896 39.985 38.000 0.147 0.000 1.245 21 I HN 0.532 nan 8.210 nan 0.000 0.434 22 R N 4.618 125.020 120.500 -0.163 0.000 2.686 22 R HA 0.945 5.257 4.340 -0.047 0.000 0.286 22 R C -0.239 175.766 176.300 -0.493 0.000 0.969 22 R CA -1.102 54.782 56.100 -0.360 0.000 0.898 22 R CB 2.414 32.584 30.300 -0.217 0.000 1.183 22 R HN 0.792 nan 8.270 nan 0.000 0.456 23 G N 1.531 109.808 108.800 -0.872 0.000 2.356 23 G HA2 0.399 4.331 3.960 -0.047 0.000 0.281 23 G HA3 0.399 4.331 3.960 -0.047 0.000 0.281 23 G C -1.899 172.582 174.900 -0.698 0.000 1.246 23 G CA -0.860 43.870 45.100 -0.616 0.000 0.889 23 G HN 0.590 nan 8.290 nan 0.000 0.486 24 L N -2.076 119.020 121.223 -0.211 0.000 2.434 24 L HA 0.892 5.204 4.340 -0.047 0.000 0.260 24 L C -0.880 176.078 176.870 0.147 0.000 0.983 24 L CA -1.307 53.575 54.840 0.071 0.000 0.820 24 L CB 2.206 44.263 42.059 -0.004 0.000 1.361 24 L HN 0.406 nan 8.230 nan 0.000 0.410 25 V N 3.051 123.069 119.914 0.174 0.000 2.370 25 V HA 0.286 4.378 4.120 -0.047 0.000 0.257 25 V C -1.783 174.299 176.094 -0.021 0.000 1.064 25 V CA -1.116 61.150 62.300 -0.058 0.000 0.975 25 V CB 0.104 31.895 31.823 -0.054 0.000 1.067 25 V HN 0.695 nan 8.190 nan 0.000 0.485 26 P HA 0.173 nan 4.420 nan 0.000 0.273 26 P C -2.657 174.633 177.300 -0.016 0.000 1.258 26 P CA -1.044 62.040 63.100 -0.027 0.000 0.802 26 P CB -0.275 31.404 31.700 -0.036 0.000 1.040 27 P HA 0.217 nan 4.420 nan 0.000 0.284 27 P C -0.246 177.049 177.300 -0.009 0.000 1.253 27 P CA -0.006 63.090 63.100 -0.005 0.000 0.800 27 P CB 0.306 32.004 31.700 -0.003 0.000 0.961 28 N N -0.776 117.920 118.700 -0.007 0.000 2.849 28 N HA -0.185 4.527 4.740 -0.047 0.000 0.200 28 N C 0.112 175.616 175.510 -0.010 0.000 1.129 28 N CA 0.699 53.744 53.050 -0.008 0.000 1.320 28 N CB -1.623 36.859 38.487 -0.008 0.000 0.945 28 N HN 0.594 nan 8.380 nan 0.000 0.554 29 A N 0.605 123.416 122.820 -0.016 0.000 2.598 29 A HA 0.183 4.475 4.320 -0.047 0.000 0.239 29 A C 1.088 178.665 177.584 -0.011 0.000 1.032 29 A CA 1.387 53.412 52.037 -0.021 0.000 0.760 29 A CB 0.324 19.297 19.000 -0.046 0.000 0.946 29 A HN 0.375 nan 8.150 nan 0.000 0.512 30 S N 1.376 117.072 115.700 -0.007 0.000 2.527 30 S HA 0.213 4.655 4.470 -0.047 0.000 0.227 30 S C 0.519 175.102 174.600 -0.028 0.000 1.059 30 S CA 0.644 58.834 58.200 -0.016 0.000 0.919 30 S CB 0.009 63.199 63.200 -0.017 0.000 0.805 30 S HN 0.983 nan 8.310 nan 0.000 0.500 31 R N 0.116 120.612 120.500 -0.005 0.000 3.112 31 R HA 0.289 4.601 4.340 -0.047 0.000 0.271 31 R C -1.777 174.558 176.300 0.057 0.000 1.008 31 R CA -0.697 55.377 56.100 -0.042 0.000 0.903 31 R CB -0.012 30.206 30.300 -0.137 0.000 1.267 31 R HN 0.203 nan 8.270 nan 0.000 0.514 32 F N -0.581 119.195 119.950 -0.290 0.000 2.706 32 F HA 0.774 5.274 4.527 -0.046 0.000 0.328 32 F C -0.797 174.820 175.800 -0.305 0.000 1.123 32 F CA -1.027 56.815 58.000 -0.263 0.000 0.978 32 F CB 1.307 40.125 39.000 -0.303 0.000 1.404 32 F HN 0.813 nan 8.300 nan 0.000 0.497 33 H N -1.544 117.348 119.070 -0.295 0.000 3.017 33 H HA 0.794 5.322 4.556 -0.048 0.000 0.346 33 H C -2.282 172.953 175.328 -0.156 0.000 1.286 33 H CA -1.221 54.559 56.048 -0.447 0.000 1.120 33 H CB 1.378 30.967 29.762 -0.289 0.000 1.860 33 H HN 0.699 nan 8.280 nan 0.000 0.542 34 V N 2.359 122.238 119.914 -0.059 0.000 2.577 34 V HA 0.285 4.377 4.120 -0.047 0.000 0.303 34 V C -0.730 175.435 176.094 0.119 0.000 1.042 34 V CA -0.823 61.521 62.300 0.073 0.000 0.872 34 V CB 1.538 33.436 31.823 0.125 0.000 0.998 34 V HN 0.701 nan 8.190 nan 0.000 0.423 35 N N 4.353 123.160 118.700 0.179 0.000 2.284 35 N HA 0.620 5.332 4.740 -0.047 0.000 0.300 35 N C -1.154 174.399 175.510 0.072 0.000 1.047 35 N CA -0.456 52.689 53.050 0.158 0.000 0.821 35 N CB 2.786 41.414 38.487 0.235 0.000 1.337 35 N HN 0.520 nan 8.380 nan 0.000 0.482 36 L N 2.852 124.086 121.223 0.018 0.000 2.295 36 L HA 0.476 4.788 4.340 -0.047 0.000 0.281 36 L C -0.400 176.495 176.870 0.042 0.000 1.018 36 L CA -0.518 54.323 54.840 0.002 0.000 0.841 36 L CB 0.758 42.764 42.059 -0.089 0.000 1.218 36 L HN 0.262 nan 8.230 nan 0.000 0.424 37 L N 2.095 123.347 121.223 0.048 0.000 2.344 37 L HA 0.346 4.658 4.340 -0.047 0.000 0.272 37 L C 0.533 177.424 176.870 0.035 0.000 1.035 37 L CA -0.606 54.257 54.840 0.038 0.000 0.807 37 L CB 2.157 44.234 42.059 0.029 0.000 1.237 37 L HN 0.671 nan 8.230 nan 0.000 0.442 38 C N 1.419 120.734 119.300 0.025 0.000 2.625 38 C HA 0.438 4.870 4.460 -0.047 0.000 0.285 38 C C 1.025 176.021 174.990 0.010 0.000 1.279 38 C CA -0.286 58.746 59.018 0.023 0.000 1.698 38 C CB -1.321 26.433 27.740 0.022 0.000 1.821 38 C HN 0.914 nan 8.230 nan 0.000 0.600 39 G N -0.364 108.439 108.800 0.005 0.000 2.749 39 G HA2 0.414 4.346 3.960 -0.047 0.000 0.300 39 G HA3 0.414 4.346 3.960 -0.047 0.000 0.300 39 G C -0.339 174.561 174.900 0.001 0.000 1.352 39 G CA -0.172 44.927 45.100 -0.001 0.000 0.789 39 G HN 0.200 nan 8.290 nan 0.000 0.509 40 E N -0.593 119.605 120.200 -0.003 0.000 2.452 40 E HA 0.119 4.441 4.350 -0.047 0.000 0.197 40 E C 0.700 177.298 176.600 -0.003 0.000 1.022 40 E CA 0.255 56.654 56.400 -0.002 0.000 0.890 40 E CB 0.565 30.262 29.700 -0.005 0.000 0.918 40 E HN 0.546 nan 8.360 nan 0.000 0.496 41 E N 0.521 120.716 120.200 -0.008 0.000 3.751 41 E HA 0.202 4.524 4.350 -0.047 0.000 0.281 41 E C -0.071 176.520 176.600 -0.015 0.000 1.086 41 E CA -0.579 55.815 56.400 -0.011 0.000 1.579 41 E CB 0.482 30.172 29.700 -0.016 0.000 1.666 41 E HN -0.110 nan 8.360 nan 0.000 0.655 42 Q N -0.812 118.975 119.800 -0.021 0.000 2.260 42 Q HA 0.316 4.628 4.340 -0.047 0.000 0.242 42 Q C 0.349 176.317 176.000 -0.052 0.000 0.932 42 Q CA 0.587 56.372 55.803 -0.030 0.000 0.891 42 Q CB 1.220 29.943 28.738 -0.025 0.000 1.222 42 Q HN 0.735 nan 8.270 nan 0.000 0.453 43 G N 1.514 110.266 108.800 -0.080 0.000 2.216 43 G HA2 -0.313 3.619 3.960 -0.047 0.000 0.269 43 G HA3 -0.313 3.619 3.960 -0.047 0.000 0.269 43 G C 0.142 174.970 174.900 -0.120 0.000 0.981 43 G CA 0.608 45.638 45.100 -0.118 0.000 0.658 43 G HN 0.545 nan 8.290 nan 0.000 0.539 44 S N 1.049 116.696 115.700 -0.087 0.000 2.560 44 S HA 0.332 4.774 4.470 -0.047 0.000 0.284 44 S C 0.470 175.011 174.600 -0.098 0.000 1.327 44 S CA -0.320 57.838 58.200 -0.070 0.000 1.055 44 S CB 0.519 63.697 63.200 -0.037 0.000 0.868 44 S HN 0.367 nan 8.310 nan 0.000 0.506 45 D N 1.795 122.146 120.400 -0.081 0.000 2.423 45 D HA 0.363 4.975 4.640 -0.047 0.000 0.238 45 D C -0.078 176.192 176.300 -0.049 0.000 1.142 45 D CA 0.405 54.352 54.000 -0.087 0.000 0.884 45 D CB 0.516 41.289 40.800 -0.044 0.000 1.199 45 D HN 0.535 nan 8.370 nan 0.000 0.438 46 A N 1.222 124.015 122.820 -0.045 0.000 2.291 46 A HA 0.589 4.881 4.320 -0.047 0.000 0.311 46 A C 0.838 178.487 177.584 0.109 0.000 1.224 46 A CA -0.326 51.731 52.037 0.033 0.000 0.821 46 A CB 1.360 20.390 19.000 0.051 0.000 1.172 46 A HN 0.498 nan 8.150 nan 0.000 0.494 47 A N 2.398 125.297 122.820 0.130 0.000 1.969 47 A HA 0.321 4.613 4.320 -0.047 0.000 0.218 47 A C 0.642 178.365 177.584 0.231 0.000 1.169 47 A CA 1.620 53.797 52.037 0.234 0.000 0.635 47 A CB -0.210 18.957 19.000 0.278 0.000 0.810 47 A HN 1.503 nan 8.150 nan 0.000 0.445 48 L N -1.809 119.436 121.223 0.035 0.000 2.526 48 L HA 0.565 4.877 4.340 -0.047 0.000 0.263 48 L C -1.333 175.525 176.870 -0.021 0.000 0.943 48 L CA -0.579 54.166 54.840 -0.158 0.000 0.859 48 L CB 2.049 43.773 42.059 -0.558 0.000 1.313 48 L HN 0.318 nan 8.230 nan 0.000 0.406 49 H N 4.514 123.525 119.070 -0.099 0.000 2.708 49 H HA 0.497 5.024 4.556 -0.047 0.000 0.320 49 H C -2.045 173.202 175.328 -0.134 0.000 0.991 49 H CA -0.502 55.535 56.048 -0.019 0.000 1.243 49 H CB 1.110 30.962 29.762 0.150 0.000 1.446 49 H HN 0.531 nan 8.280 nan 0.000 0.502 50 F N 6.055 125.617 119.950 -0.648 0.000 2.361 50 F HA 0.359 4.861 4.527 -0.042 0.000 0.364 50 F C -1.017 174.222 175.800 -0.936 0.000 1.117 50 F CA -0.643 56.868 58.000 -0.816 0.000 1.071 50 F CB 0.616 39.289 39.000 -0.545 0.000 1.188 50 F HN 0.665 nan 8.300 nan 0.000 0.464 51 N N 8.219 126.104 118.700 -1.358 0.000 2.623 51 N HA 0.354 5.066 4.740 -0.047 0.000 0.256 51 N C -3.105 171.724 175.510 -1.134 0.000 1.045 51 N CA -1.846 50.498 53.050 -1.177 0.000 0.863 51 N CB 1.720 39.670 38.487 -0.894 0.000 1.182 51 N HN 0.187 nan 8.380 nan 0.000 0.523 52 P HA 0.250 nan 4.420 nan 0.000 0.281 52 P C -1.015 175.871 177.300 -0.689 0.000 1.286 52 P CA -0.135 62.289 63.100 -1.125 0.000 0.772 52 P CB 0.497 31.181 31.700 -1.694 0.000 0.862 53 R N 3.444 123.692 120.500 -0.420 0.000 2.215 53 R HA 0.264 4.576 4.340 -0.047 0.000 0.337 53 R C 1.125 177.335 176.300 -0.149 0.000 1.010 53 R CA -0.653 55.296 56.100 -0.251 0.000 0.871 53 R CB 0.566 30.743 30.300 -0.205 0.000 1.134 53 R HN 0.345 nan 8.270 nan 0.000 0.477 54 L N 2.483 123.644 121.223 -0.104 0.000 1.982 54 L HA -0.163 4.149 4.340 -0.047 0.000 0.206 54 L C 1.844 178.694 176.870 -0.034 0.000 1.078 54 L CA 1.928 56.742 54.840 -0.044 0.000 0.749 54 L CB -1.121 40.928 42.059 -0.017 0.000 0.894 54 L HN 0.655 nan 8.230 nan 0.000 0.436 55 D N -0.488 119.892 120.400 -0.034 0.000 2.191 55 D HA -0.248 4.364 4.640 -0.047 0.000 0.195 55 D C 1.590 177.872 176.300 -0.030 0.000 1.003 55 D CA 2.045 56.028 54.000 -0.027 0.000 0.867 55 D CB -0.863 39.920 40.800 -0.028 0.000 0.926 55 D HN 0.453 nan 8.370 nan 0.000 0.450 56 T N -4.305 110.222 114.554 -0.045 0.000 3.086 56 T HA 0.256 4.578 4.350 -0.047 0.000 0.250 56 T C 0.330 175.009 174.700 -0.036 0.000 1.074 56 T CA 0.046 62.121 62.100 -0.043 0.000 0.988 56 T CB -0.587 68.246 68.868 -0.059 0.000 0.988 56 T HN 0.086 nan 8.240 nan 0.000 0.530 57 S N 1.284 116.966 115.700 -0.030 0.000 3.275 57 S HA -0.137 4.305 4.470 -0.047 0.000 0.385 57 S C -0.293 174.299 174.600 -0.014 0.000 0.887 57 S CA 0.737 58.931 58.200 -0.010 0.000 1.346 57 S CB -1.503 61.700 63.200 0.006 0.000 0.955 57 S HN 0.922 nan 8.310 nan 0.000 0.587 58 E N 0.140 120.316 120.200 -0.041 0.000 2.422 58 E HA 0.423 4.745 4.350 -0.047 0.000 0.289 58 E C -1.615 174.908 176.600 -0.129 0.000 0.985 58 E CA -0.606 55.761 56.400 -0.056 0.000 0.812 58 E CB 1.561 31.214 29.700 -0.078 0.000 1.226 58 E HN 0.209 nan 8.360 nan 0.000 0.419 59 V N 4.080 123.934 119.914 -0.101 0.000 2.350 59 V HA 0.388 4.480 4.120 -0.047 0.000 0.285 59 V C -0.302 175.600 176.094 -0.320 0.000 1.014 59 V CA -0.638 61.500 62.300 -0.270 0.000 0.831 59 V CB 1.554 33.367 31.823 -0.018 0.000 1.000 59 V HN 0.468 nan 8.190 nan 0.000 0.433 60 V N 5.819 125.434 119.914 -0.498 0.000 2.547 60 V HA 0.589 4.681 4.120 -0.047 0.000 0.299 60 V C -0.624 175.148 176.094 -0.536 0.000 1.040 60 V CA -0.453 61.629 62.300 -0.363 0.000 0.913 60 V CB 1.831 33.497 31.823 -0.261 0.000 0.992 60 V HN 0.667 nan 8.190 nan 0.000 0.449 61 F N 3.528 123.403 119.950 -0.126 0.000 2.532 61 F HA 0.703 5.208 4.527 -0.036 0.000 0.321 61 F C 0.313 176.167 175.800 0.090 0.000 1.089 61 F CA -0.364 57.583 58.000 -0.089 0.000 0.926 61 F CB 2.056 41.048 39.000 -0.015 0.000 1.168 61 F HN 0.494 nan 8.300 nan 0.000 0.459 62 N N -0.309 118.540 118.700 0.249 0.000 3.501 62 N HA 0.419 5.131 4.740 -0.047 0.000 0.235 62 N C -1.711 174.065 175.510 0.443 0.000 1.442 62 N CA -0.452 52.859 53.050 0.435 0.000 0.872 62 N CB 1.805 40.484 38.487 0.320 0.000 1.414 62 N HN 0.568 nan 8.380 nan 0.000 0.485 63 S N -0.240 115.780 115.700 0.534 0.000 2.671 63 S HA 0.729 5.171 4.470 -0.047 0.000 0.299 63 S C -1.003 173.776 174.600 0.299 0.000 1.116 63 S CA -0.771 57.675 58.200 0.410 0.000 0.912 63 S CB 2.644 66.087 63.200 0.405 0.000 1.130 63 S HN 0.559 nan 8.310 nan 0.000 0.501 64 K N 0.134 120.546 120.400 0.020 0.000 2.443 64 K HA 0.472 4.764 4.320 -0.047 0.000 0.252 64 K C -1.725 174.774 176.600 -0.167 0.000 0.933 64 K CA -0.202 55.900 56.287 -0.307 0.000 0.792 64 K CB 1.831 33.848 32.500 -0.805 0.000 1.185 64 K HN 0.817 nan 8.250 nan 0.000 0.425 65 E N 2.947 123.056 120.200 -0.150 0.000 2.260 65 E HA 0.112 4.434 4.350 -0.047 0.000 0.266 65 E C -1.287 175.250 176.600 -0.105 0.000 0.887 65 E CA -0.303 56.047 56.400 -0.085 0.000 0.777 65 E CB 1.396 31.085 29.700 -0.019 0.000 1.205 65 E HN 0.590 nan 8.360 nan 0.000 0.414 66 Q N 1.916 121.657 119.800 -0.098 0.000 2.463 66 Q HA -0.262 4.050 4.340 -0.047 0.000 0.299 66 Q C 0.620 176.546 176.000 -0.124 0.000 1.353 66 Q CA 1.166 56.915 55.803 -0.089 0.000 0.828 66 Q CB -1.477 27.226 28.738 -0.058 0.000 1.157 66 Q HN 1.077 nan 8.270 nan 0.000 0.436 67 G N -1.581 107.108 108.800 -0.184 0.000 2.189 67 G HA2 -0.355 3.577 3.960 -0.047 0.000 0.267 67 G HA3 -0.355 3.577 3.960 -0.047 0.000 0.267 67 G C 0.031 174.755 174.900 -0.293 0.000 0.975 67 G CA 0.532 45.497 45.100 -0.226 0.000 0.644 67 G HN 1.256 nan 8.290 nan 0.000 0.537 68 S N -1.034 114.492 115.700 -0.289 0.000 2.521 68 S HA 0.675 5.117 4.470 -0.047 0.000 0.295 68 S C -0.328 174.100 174.600 -0.286 0.000 1.098 68 S CA -1.024 57.021 58.200 -0.258 0.000 0.999 68 S CB 1.533 64.679 63.200 -0.090 0.000 1.034 68 S HN 0.450 nan 8.310 nan 0.000 0.483 69 W N 1.616 122.900 121.300 -0.026 0.000 2.150 69 W HA 0.530 5.160 4.660 -0.050 0.000 0.341 69 W C 1.179 177.711 176.519 0.021 0.000 1.276 69 W CA 0.172 57.507 57.345 -0.017 0.000 1.238 69 W CB 0.545 29.980 29.460 -0.041 0.000 1.128 69 W HN 1.063 nan 8.180 nan 0.000 0.581 70 G N 0.850 109.855 108.800 0.342 0.000 2.641 70 G HA2 0.349 4.281 3.960 -0.047 0.000 0.239 70 G HA3 0.349 4.281 3.960 -0.047 0.000 0.239 70 G C -0.974 174.056 174.900 0.218 0.000 1.402 70 G CA -1.179 44.059 45.100 0.230 0.000 1.046 70 G HN 0.486 nan 8.290 nan 0.000 0.565 71 R N 0.548 121.150 120.500 0.170 0.000 2.421 71 R HA 0.155 4.467 4.340 -0.047 0.000 0.305 71 R C 0.122 176.526 176.300 0.174 0.000 1.039 71 R CA 0.088 56.270 56.100 0.137 0.000 1.003 71 R CB 0.063 30.421 30.300 0.096 0.000 0.959 71 R HN 0.478 nan 8.270 nan 0.000 0.427 72 E N 2.999 123.281 120.200 0.135 0.000 2.384 72 E HA -0.029 4.293 4.350 -0.047 0.000 0.266 72 E C -0.696 175.997 176.600 0.156 0.000 1.012 72 E CA 0.410 56.889 56.400 0.132 0.000 0.901 72 E CB 0.748 30.474 29.700 0.043 0.000 0.967 72 E HN 0.552 nan 8.360 nan 0.000 0.435 73 E N 2.488 122.826 120.200 0.229 0.000 2.212 73 E HA 0.374 4.696 4.350 -0.047 0.000 0.268 73 E C -0.923 175.787 176.600 0.183 0.000 0.902 73 E CA -0.715 55.823 56.400 0.229 0.000 0.779 73 E CB 1.646 31.564 29.700 0.364 0.000 1.172 73 E HN 0.266 nan 8.360 nan 0.000 0.409 74 R N 0.279 120.840 120.500 0.102 0.000 2.711 74 R HA 0.516 4.828 4.340 -0.047 0.000 0.284 74 R C -0.286 176.024 176.300 0.017 0.000 0.968 74 R CA -0.650 55.488 56.100 0.064 0.000 0.924 74 R CB 1.854 32.176 30.300 0.037 0.000 1.162 74 R HN 0.520 nan 8.270 nan 0.000 0.465 75 G N 2.291 111.123 108.800 0.052 0.000 2.325 75 G HA2 0.344 4.276 3.960 -0.047 0.000 0.298 75 G HA3 0.344 4.276 3.960 -0.047 0.000 0.298 75 G C -2.341 172.594 174.900 0.059 0.000 1.134 75 G CA -1.436 43.657 45.100 -0.013 0.000 0.876 75 G HN 0.314 nan 8.290 nan 0.000 0.452 76 P HA 0.304 nan 4.420 nan 0.000 0.263 76 P C 0.763 178.219 177.300 0.259 0.000 1.276 76 P CA 1.266 64.435 63.100 0.115 0.000 0.986 76 P CB 0.292 32.042 31.700 0.084 0.000 1.105 77 G N 1.775 110.704 108.800 0.216 0.000 2.707 77 G HA2 -0.095 3.837 3.960 -0.047 0.000 0.686 77 G HA3 -0.095 3.837 3.960 -0.047 0.000 0.686 77 G C -0.962 174.086 174.900 0.246 0.000 1.315 77 G CA -0.872 44.352 45.100 0.206 0.000 0.832 77 G HN 0.288 nan 8.290 nan 0.000 0.573 78 V N 2.059 122.062 119.914 0.148 0.000 2.260 78 V HA 0.335 4.426 4.120 -0.047 0.000 0.263 78 V C -1.210 174.924 176.094 0.066 0.000 1.036 78 V CA -0.466 61.926 62.300 0.153 0.000 0.874 78 V CB 1.392 33.285 31.823 0.116 0.000 1.116 78 V HN 0.589 nan 8.190 nan 0.000 0.454 79 P HA -0.059 nan 4.420 nan 0.000 0.238 79 P C -0.175 176.770 177.300 -0.591 0.000 1.175 79 P CA 1.131 63.970 63.100 -0.436 0.000 0.757 79 P CB -0.259 30.971 31.700 -0.784 0.000 0.839 80 F N -0.876 119.026 119.950 -0.081 0.000 2.538 80 F HA 0.511 5.009 4.527 -0.049 0.000 0.325 80 F C 0.700 176.484 175.800 -0.027 0.000 1.066 80 F CA -0.731 57.233 58.000 -0.061 0.000 0.946 80 F CB 1.407 40.346 39.000 -0.102 0.000 1.199 80 F HN -0.366 nan 8.300 nan 0.000 0.473 81 Q N 1.682 121.582 119.800 0.166 0.000 2.289 81 Q HA 0.330 4.642 4.340 -0.047 0.000 0.270 81 Q C -1.015 175.035 176.000 0.084 0.000 1.038 81 Q CA -1.119 54.742 55.803 0.096 0.000 0.812 81 Q CB 2.938 31.710 28.738 0.057 0.000 1.300 81 Q HN 0.641 nan 8.270 nan 0.000 0.427 82 R N 0.595 121.128 120.500 0.055 0.000 2.494 82 R HA 0.076 4.388 4.340 -0.047 0.000 0.291 82 R C 0.916 177.235 176.300 0.033 0.000 0.953 82 R CA 1.158 57.278 56.100 0.034 0.000 1.098 82 R CB -0.324 29.988 30.300 0.020 0.000 0.911 82 R HN 1.042 nan 8.270 nan 0.000 0.407 83 G N 1.423 110.239 108.800 0.028 0.000 2.579 83 G HA2 -0.282 3.650 3.960 -0.047 0.000 0.222 83 G HA3 -0.282 3.650 3.960 -0.047 0.000 0.222 83 G C 0.010 174.932 174.900 0.037 0.000 1.201 83 G CA -0.170 44.944 45.100 0.023 0.000 0.710 83 G HN 0.538 nan 8.290 nan 0.000 0.516 84 Q N 2.280 122.114 119.800 0.057 0.000 2.392 84 Q HA 0.458 4.770 4.340 -0.047 0.000 0.262 84 Q C -2.048 174.024 176.000 0.121 0.000 1.003 84 Q CA -1.424 54.421 55.803 0.070 0.000 0.888 84 Q CB 0.593 29.372 28.738 0.068 0.000 1.260 84 Q HN 0.392 nan 8.270 nan 0.000 0.435 85 P HA 0.348 nan 4.420 nan 0.000 0.276 85 P C -0.909 176.468 177.300 0.129 0.000 1.261 85 P CA -0.285 62.827 63.100 0.020 0.000 0.800 85 P CB 0.501 32.161 31.700 -0.066 0.000 1.066 86 F N -2.961 117.001 119.950 0.021 0.000 2.741 86 F HA 0.726 5.224 4.527 -0.049 0.000 0.313 86 F C -1.406 174.424 175.800 0.051 0.000 1.153 86 F CA -1.172 56.850 58.000 0.037 0.000 0.931 86 F CB 1.638 40.726 39.000 0.146 0.000 1.335 86 F HN 0.310 nan 8.300 nan 0.000 0.460 87 E N 1.709 122.034 120.200 0.209 0.000 2.291 87 E HA 0.626 4.947 4.350 -0.047 0.000 0.276 87 E C -2.352 174.408 176.600 0.265 0.000 0.896 87 E CA -0.750 55.724 56.400 0.123 0.000 0.774 87 E CB 2.661 32.379 29.700 0.030 0.000 1.227 87 E HN 0.694 nan 8.360 nan 0.000 0.413 88 V N 5.379 125.477 119.914 0.307 0.000 2.604 88 V HA 0.474 4.565 4.120 -0.047 0.000 0.305 88 V C -0.335 175.847 176.094 0.146 0.000 1.043 88 V CA -0.720 61.734 62.300 0.256 0.000 0.888 88 V CB 1.788 33.827 31.823 0.359 0.000 0.995 88 V HN 0.688 nan 8.190 nan 0.000 0.429 89 L N 5.439 126.726 121.223 0.107 0.000 2.333 89 L HA 0.619 4.931 4.340 -0.047 0.000 0.280 89 L C -0.961 175.953 176.870 0.074 0.000 1.004 89 L CA -0.448 54.451 54.840 0.099 0.000 0.820 89 L CB 1.970 44.095 42.059 0.110 0.000 1.247 89 L HN 0.515 nan 8.230 nan 0.000 0.416 90 I N 4.881 125.493 120.570 0.070 0.000 2.382 90 I HA 0.377 4.519 4.170 -0.047 0.000 0.285 90 I C -0.438 175.779 176.117 0.166 0.000 1.007 90 I CA -0.236 61.110 61.300 0.076 0.000 1.142 90 I CB 1.701 39.691 38.000 -0.016 0.000 1.289 90 I HN 0.416 nan 8.210 nan 0.000 0.453 91 I N 5.995 126.686 120.570 0.202 0.000 2.354 91 I HA 0.465 4.607 4.170 -0.047 0.000 0.292 91 I C 0.485 176.751 176.117 0.249 0.000 0.989 91 I CA -0.503 60.920 61.300 0.206 0.000 1.188 91 I CB 1.671 39.762 38.000 0.152 0.000 1.342 91 I HN 0.544 nan 8.210 nan 0.000 0.457 92 A N 5.128 128.086 122.820 0.231 0.000 2.354 92 A HA 0.546 4.838 4.320 -0.047 0.000 0.281 92 A C 0.051 177.674 177.584 0.065 0.000 1.174 92 A CA -0.063 52.046 52.037 0.120 0.000 0.828 92 A CB 0.645 19.725 19.000 0.134 0.000 1.099 92 A HN 0.669 nan 8.150 nan 0.000 0.516 93 S N 0.249 115.961 115.700 0.020 0.000 2.739 93 S HA 0.398 4.840 4.470 -0.047 0.000 0.306 93 S C 1.067 175.723 174.600 0.093 0.000 1.115 93 S CA 0.035 58.266 58.200 0.052 0.000 0.985 93 S CB 0.905 64.144 63.200 0.066 0.000 1.133 93 S HN 0.808 nan 8.310 nan 0.000 0.541 94 D N 0.599 121.045 120.400 0.075 0.000 2.269 94 D HA -0.096 4.516 4.640 -0.047 0.000 0.208 94 D C 0.650 177.033 176.300 0.137 0.000 0.963 94 D CA 1.224 55.277 54.000 0.089 0.000 0.864 94 D CB -0.285 40.542 40.800 0.046 0.000 0.936 94 D HN 0.638 nan 8.370 nan 0.000 0.505 95 D N -0.969 119.471 120.400 0.067 0.000 2.479 95 D HA 0.289 4.901 4.640 -0.047 0.000 0.216 95 D C 1.012 177.143 176.300 -0.282 0.000 1.110 95 D CA 0.048 54.061 54.000 0.023 0.000 0.841 95 D CB 0.535 41.356 40.800 0.036 0.000 1.040 95 D HN 0.298 nan 8.370 nan 0.000 0.505 96 G N -0.958 107.461 108.800 -0.635 0.000 2.488 96 G HA2 0.464 4.396 3.960 -0.047 0.000 0.301 96 G HA3 0.464 4.396 3.960 -0.047 0.000 0.301 96 G C -1.928 172.408 174.900 -0.940 0.000 1.339 96 G CA -1.071 43.336 45.100 -1.156 0.000 0.803 96 G HN -0.038 nan 8.290 nan 0.000 0.482 97 F N 1.158 120.819 119.950 -0.482 0.000 2.420 97 F HA 0.511 5.022 4.527 -0.026 0.000 0.342 97 F C 0.714 176.426 175.800 -0.147 0.000 1.113 97 F CA -0.501 57.428 58.000 -0.118 0.000 1.059 97 F CB 2.181 41.207 39.000 0.044 0.000 1.128 97 F HN 0.013 nan 8.300 nan 0.000 0.475 98 K N 2.916 123.418 120.400 0.169 0.000 2.213 98 K HA 0.732 5.024 4.320 -0.047 0.000 0.270 98 K C -0.665 176.037 176.600 0.171 0.000 1.002 98 K CA -0.740 55.650 56.287 0.172 0.000 0.868 98 K CB 1.637 34.248 32.500 0.185 0.000 1.093 98 K HN 0.619 nan 8.250 nan 0.000 0.454 99 A N 3.126 126.052 122.820 0.177 0.000 2.249 99 A HA 0.413 4.705 4.320 -0.047 0.000 0.314 99 A C -0.465 177.259 177.584 0.233 0.000 1.290 99 A CA -0.679 51.467 52.037 0.181 0.000 0.893 99 A CB 0.583 19.754 19.000 0.286 0.000 1.165 99 A HN 0.468 nan 8.150 nan 0.000 0.530 100 V N 4.116 124.127 119.914 0.162 0.000 2.357 100 V HA 0.337 4.429 4.120 -0.047 0.000 0.284 100 V C -0.337 175.827 176.094 0.117 0.000 1.018 100 V CA -0.426 61.965 62.300 0.152 0.000 0.841 100 V CB 1.537 33.428 31.823 0.114 0.000 0.991 100 V HN 0.612 nan 8.190 nan 0.000 0.437 101 V N 3.738 123.699 119.914 0.079 0.000 2.328 101 V HA 0.566 4.658 4.120 -0.047 0.000 0.278 101 V C 1.018 177.085 176.094 -0.046 0.000 1.021 101 V CA -0.285 61.991 62.300 -0.040 0.000 0.838 101 V CB 0.989 32.615 31.823 -0.328 0.000 0.999 101 V HN 1.135 nan 8.190 nan 0.000 0.447 102 G N 4.088 112.888 108.800 0.000 0.000 2.101 102 G HA2 -0.210 3.722 3.960 -0.047 0.000 0.247 102 G HA3 -0.210 3.722 3.960 -0.047 0.000 0.247 102 G C 0.447 175.347 174.900 0.000 0.000 0.740 102 G CA 0.978 46.079 45.100 0.001 0.000 1.130 102 G HN 0.993 nan 8.290 nan 0.000 0.342 103 D N -1.838 118.575 120.400 0.022 0.000 2.206 103 D HA -0.199 4.413 4.640 -0.047 0.000 0.204 103 D C 1.102 177.424 176.300 0.037 0.000 1.368 103 D CA 2.193 56.208 54.000 0.024 0.000 1.622 103 D CB -1.376 39.432 40.800 0.013 0.000 1.406 103 D HN 1.621 nan 8.370 nan 0.000 0.592 104 A N 1.059 123.906 122.820 0.044 0.000 2.324 104 A HA 0.569 4.861 4.320 -0.047 0.000 0.330 104 A C 0.273 177.927 177.584 0.117 0.000 1.165 104 A CA -0.101 51.980 52.037 0.073 0.000 0.813 104 A CB 1.688 20.734 19.000 0.077 0.000 1.197 104 A HN 0.154 nan 8.150 nan 0.000 0.484 105 Q N 0.356 120.229 119.800 0.121 0.000 2.474 105 Q HA 0.164 4.476 4.340 -0.047 0.000 0.256 105 Q C -0.232 175.920 176.000 0.253 0.000 1.048 105 Q CA 0.844 56.740 55.803 0.154 0.000 0.922 105 Q CB 0.227 29.028 28.738 0.105 0.000 1.288 105 Q HN 0.810 nan 8.270 nan 0.000 0.484 106 Y N 0.715 121.093 120.300 0.131 0.000 2.550 106 Y HA 0.308 4.830 4.550 -0.047 0.000 0.275 106 Y C -0.874 175.185 175.900 0.264 0.000 1.148 106 Y CA 0.410 58.624 58.100 0.190 0.000 1.200 106 Y CB 0.681 39.284 38.460 0.237 0.000 1.299 106 Y HN 0.864 nan 8.280 nan 0.000 0.509 107 H N -0.282 118.802 119.070 0.023 0.000 3.081 107 H HA 0.291 4.824 4.556 -0.038 0.000 0.322 107 H C -1.960 173.322 175.328 -0.076 0.000 1.266 107 H CA -0.820 55.121 56.048 -0.178 0.000 1.279 107 H CB 0.763 30.222 29.762 -0.505 0.000 1.954 107 H HN 0.173 nan 8.280 nan 0.000 0.530 108 H N 4.692 123.436 119.070 -0.544 0.000 2.505 108 H HA 0.297 4.834 4.556 -0.031 0.000 0.338 108 H C -1.529 173.668 175.328 -0.219 0.000 1.057 108 H CA -0.616 55.278 56.048 -0.257 0.000 1.202 108 H CB 0.979 30.599 29.762 -0.236 0.000 1.466 108 H HN 0.449 nan 8.280 nan 0.000 0.499 109 F N 5.726 125.356 119.950 -0.533 0.000 2.347 109 F HA 0.280 4.778 4.527 -0.049 0.000 0.366 109 F C 0.071 175.652 175.800 -0.366 0.000 1.107 109 F CA -0.920 56.917 58.000 -0.272 0.000 1.058 109 F CB 0.457 39.447 39.000 -0.018 0.000 1.236 109 F HN 0.494 nan 8.300 nan 0.000 0.456 110 R N 4.454 124.613 120.500 -0.567 0.000 2.504 110 R HA 0.002 4.314 4.340 -0.047 0.000 0.291 110 R C -0.429 175.688 176.300 -0.305 0.000 0.974 110 R CA 0.295 56.154 56.100 -0.402 0.000 1.077 110 R CB -0.310 29.814 30.300 -0.295 0.000 0.926 110 R HN 0.469 nan 8.270 nan 0.000 0.407 111 H N 5.119 124.143 119.070 -0.077 0.000 3.091 111 H HA -0.003 4.525 4.556 -0.046 0.000 0.289 111 H C 0.802 176.158 175.328 0.047 0.000 0.995 111 H CA 0.623 56.693 56.048 0.036 0.000 1.461 111 H CB 0.587 30.322 29.762 -0.046 0.000 1.510 111 H HN 0.500 nan 8.280 nan 0.000 0.546 112 R N 2.329 122.996 120.500 0.278 0.000 2.175 112 R HA 0.246 4.558 4.340 -0.047 0.000 0.202 112 R C 0.305 176.709 176.300 0.173 0.000 1.018 112 R CA 0.313 56.521 56.100 0.180 0.000 1.029 112 R CB 0.671 31.104 30.300 0.220 0.000 0.959 112 R HN 0.332 nan 8.270 nan 0.000 0.480 113 L N 1.174 122.528 121.223 0.218 0.000 2.303 113 L HA 0.467 4.779 4.340 -0.047 0.000 0.266 113 L C -2.332 174.591 176.870 0.088 0.000 1.011 113 L CA -2.530 52.395 54.840 0.141 0.000 0.818 113 L CB 1.667 43.816 42.059 0.151 0.000 1.326 113 L HN -0.175 nan 8.230 nan 0.000 0.435 114 P HA 0.139 nan 4.420 nan 0.000 0.276 114 P C 0.747 178.020 177.300 -0.046 0.000 1.235 114 P CA -0.238 62.848 63.100 -0.024 0.000 0.772 114 P CB 0.750 32.445 31.700 -0.009 0.000 0.871 115 L N 2.333 123.459 121.223 -0.161 0.000 2.081 115 L HA -0.278 4.034 4.340 -0.047 0.000 0.212 115 L C 2.258 179.109 176.870 -0.033 0.000 1.080 115 L CA 1.947 56.702 54.840 -0.142 0.000 0.754 115 L CB -0.717 41.181 42.059 -0.269 0.000 0.893 115 L HN 0.453 nan 8.230 nan 0.000 0.433 116 A N -0.206 122.594 122.820 -0.034 0.000 2.024 116 A HA -0.208 4.084 4.320 -0.047 0.000 0.220 116 A C 2.258 179.849 177.584 0.011 0.000 1.164 116 A CA 1.337 53.370 52.037 -0.007 0.000 0.643 116 A CB -0.433 18.561 19.000 -0.010 0.000 0.806 116 A HN 0.372 nan 8.150 nan 0.000 0.451 117 R N -0.466 120.045 120.500 0.017 0.000 2.235 117 R HA 0.044 4.356 4.340 -0.047 0.000 0.213 117 R C 0.101 176.425 176.300 0.040 0.000 1.059 117 R CA 0.266 56.382 56.100 0.027 0.000 0.997 117 R CB -0.522 29.796 30.300 0.031 0.000 0.884 117 R HN 0.361 nan 8.270 nan 0.000 0.462 118 V N 2.463 122.413 119.914 0.059 0.000 2.585 118 V HA -0.020 4.072 4.120 -0.047 0.000 0.296 118 V C 1.319 177.445 176.094 0.053 0.000 1.035 118 V CA 0.647 62.991 62.300 0.074 0.000 1.084 118 V CB 1.068 32.962 31.823 0.119 0.000 0.953 118 V HN 0.247 nan 8.190 nan 0.000 0.483 119 R N 2.947 123.473 120.500 0.043 0.000 2.556 119 R HA 0.438 4.750 4.340 -0.047 0.000 0.276 119 R C -0.524 175.793 176.300 0.028 0.000 0.931 119 R CA -0.067 56.051 56.100 0.031 0.000 1.061 119 R CB 0.766 31.078 30.300 0.021 0.000 1.432 119 R HN 0.591 nan 8.270 nan 0.000 0.547 120 L N 0.084 121.326 121.223 0.033 0.000 2.506 120 L HA 0.503 4.815 4.340 -0.047 0.000 0.257 120 L C -1.555 175.339 176.870 0.040 0.000 0.964 120 L CA -0.793 54.064 54.840 0.028 0.000 0.836 120 L CB 2.527 44.597 42.059 0.018 0.000 1.384 120 L HN -0.291 nan 8.230 nan 0.000 0.410 121 V N 2.774 122.715 119.914 0.044 0.000 2.513 121 V HA 0.707 4.799 4.120 -0.047 0.000 0.299 121 V C -0.825 175.319 176.094 0.085 0.000 1.035 121 V CA -0.377 61.963 62.300 0.067 0.000 0.889 121 V CB 1.755 33.626 31.823 0.080 0.000 0.988 121 V HN 0.849 nan 8.190 nan 0.000 0.440 122 E N 3.580 123.847 120.200 0.111 0.000 2.290 122 E HA 0.741 5.063 4.350 -0.047 0.000 0.274 122 E C -1.957 174.727 176.600 0.139 0.000 0.889 122 E CA -0.715 55.763 56.400 0.131 0.000 0.760 122 E CB 2.276 32.056 29.700 0.134 0.000 1.206 122 E HN 0.293 nan 8.360 nan 0.000 0.419 123 V N 2.351 122.335 119.914 0.116 0.000 2.604 123 V HA 0.950 5.042 4.120 -0.047 0.000 0.305 123 V C 0.328 176.375 176.094 -0.078 0.000 1.043 123 V CA 0.102 62.405 62.300 0.005 0.000 0.888 123 V CB 1.420 33.295 31.823 0.087 0.000 0.995 123 V HN 0.949 nan 8.190 nan 0.000 0.429 124 G N 1.335 109.906 108.800 -0.383 0.000 2.548 124 G HA2 0.823 4.755 3.960 -0.047 0.000 0.301 124 G HA3 0.823 4.755 3.960 -0.047 0.000 0.301 124 G C -0.295 174.439 174.900 -0.276 0.000 1.349 124 G CA 0.465 45.430 45.100 -0.225 0.000 0.792 124 G HN 1.662 nan 8.290 nan 0.000 0.481 125 G N -0.725 108.074 108.800 -0.002 0.000 2.428 125 G HA2 0.077 4.009 3.960 -0.047 0.000 0.202 125 G HA3 0.077 4.009 3.960 -0.047 0.000 0.202 125 G C -1.154 173.774 174.900 0.048 0.000 1.247 125 G CA -0.005 45.147 45.100 0.087 0.000 1.020 125 G HN 0.843 nan 8.290 nan 0.000 0.529 126 D N 1.056 121.491 120.400 0.059 0.000 2.470 126 D HA 0.458 5.070 4.640 -0.047 0.000 0.226 126 D C -0.156 176.038 176.300 -0.176 0.000 1.196 126 D CA 0.800 54.785 54.000 -0.026 0.000 0.979 126 D CB 1.077 41.870 40.800 -0.011 0.000 1.059 126 D HN 0.922 nan 8.370 nan 0.000 0.515 127 V N 2.095 121.895 119.914 -0.190 0.000 2.882 127 V HA 0.108 4.200 4.120 -0.047 0.000 0.295 127 V C -1.577 174.432 176.094 -0.142 0.000 1.273 127 V CA -0.709 61.406 62.300 -0.309 0.000 0.949 127 V CB 2.350 33.799 31.823 -0.623 0.000 1.071 127 V HN 0.258 nan 8.190 nan 0.000 0.432 128 Q N 4.521 124.257 119.800 -0.105 0.000 2.322 128 Q HA 0.438 4.750 4.340 -0.047 0.000 0.256 128 Q C -1.266 174.678 176.000 -0.095 0.000 0.960 128 Q CA -0.779 54.978 55.803 -0.077 0.000 0.934 128 Q CB 1.727 30.425 28.738 -0.067 0.000 1.200 128 Q HN 0.557 nan 8.270 nan 0.000 0.435 129 L N 3.562 124.736 121.223 -0.081 0.000 2.265 129 L HA 0.068 4.380 4.340 -0.047 0.000 0.288 129 L C 0.921 177.720 176.870 -0.118 0.000 1.058 129 L CA 0.518 55.295 54.840 -0.105 0.000 0.809 129 L CB 1.025 43.033 42.059 -0.084 0.000 1.179 129 L HN 0.627 nan 8.230 nan 0.000 0.429 130 D N 1.057 121.363 120.400 -0.158 0.000 2.201 130 D HA 0.013 4.625 4.640 -0.047 0.000 0.209 130 D C 0.158 176.388 176.300 -0.117 0.000 0.961 130 D CA 1.015 54.936 54.000 -0.132 0.000 0.861 130 D CB 0.767 41.472 40.800 -0.158 0.000 0.997 130 D HN 0.506 nan 8.370 nan 0.000 0.486 131 S N -1.289 114.324 115.700 -0.145 0.000 2.552 131 S HA 0.572 5.014 4.470 -0.047 0.000 0.272 131 S C -1.427 173.061 174.600 -0.187 0.000 1.150 131 S CA -0.911 57.205 58.200 -0.140 0.000 0.849 131 S CB 1.867 65.016 63.200 -0.083 0.000 1.113 131 S HN -0.133 nan 8.310 nan 0.000 0.458 132 V N 2.749 122.516 119.914 -0.245 0.000 2.567 132 V HA 0.688 4.780 4.120 -0.047 0.000 0.298 132 V C -0.783 175.178 176.094 -0.222 0.000 1.047 132 V CA -0.562 61.573 62.300 -0.275 0.000 0.880 132 V CB 1.726 33.210 31.823 -0.564 0.000 1.009 132 V HN 0.925 nan 8.190 nan 0.000 0.429 133 R N 3.900 124.248 120.500 -0.253 0.000 2.807 133 R HA 0.707 5.019 4.340 -0.047 0.000 0.276 133 R C -1.607 174.355 176.300 -0.565 0.000 0.979 133 R CA -0.887 54.939 56.100 -0.456 0.000 0.928 133 R CB 2.873 32.744 30.300 -0.715 0.000 1.191 133 R HN 0.517 nan 8.270 nan 0.000 0.471 134 I N 2.511 122.737 120.570 -0.574 0.000 2.382 134 I HA 0.350 4.492 4.170 -0.047 0.000 0.286 134 I C -0.583 175.270 176.117 -0.440 0.000 1.002 134 I CA -0.184 60.894 61.300 -0.369 0.000 1.135 134 I CB 0.818 38.741 38.000 -0.128 0.000 1.288 134 I HN 0.351 nan 8.210 nan 0.000 0.448 135 F N 0.000 119.980 119.950 0.050 0.000 2.286 135 F HA 0.000 4.497 4.527 -0.050 0.000 0.279 135 F CA 0.000 58.026 58.000 0.043 0.000 1.383 135 F CB 0.000 39.022 39.000 0.037 0.000 1.145 135 F HN 0.000 nan 8.300 nan 0.000 0.574