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 3fk3_1_C DATA FIRST_RESID 6 DATA SEQUENCE GARIKTLSVS RPIIYGNTAK KXGSVKPPNA PAEHTHLWTI FVRGPQNEDI DATA SEQUENCE SYFIKKVVFK LHDTYPNPVR SIEAPPFELT ETGWGEFDIN IKVYFVEEAN DATA SEQUENCE EKVLNFYHRL RLHPXXXXXX XXXXXXXXXX XXXXXXXXEV SSVYFDEIVF DATA SEQUENCE NEPNEEFFKI LXSR 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 6 G HA2 0.000 nan 3.960 nan 0.000 0.244 6 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 6 G C 0.000 174.898 174.900 -0.003 0.000 0.946 6 G CA 0.000 45.098 45.100 -0.003 0.000 0.502 7 A N -0.064 122.754 122.820 -0.004 0.000 2.455 7 A HA 0.939 5.258 4.320 -0.001 0.000 0.300 7 A C -0.517 177.064 177.584 -0.006 0.000 1.040 7 A CA -0.598 51.436 52.037 -0.005 0.000 0.697 7 A CB 1.691 20.688 19.000 -0.005 0.000 1.265 7 A HN 0.746 nan 8.150 nan 0.000 0.407 8 R N 1.101 121.598 120.500 -0.006 0.000 2.725 8 R HA 0.561 4.900 4.340 -0.001 0.000 0.277 8 R C -1.275 175.020 176.300 -0.009 0.000 0.987 8 R CA -0.774 55.322 56.100 -0.007 0.000 0.901 8 R CB 2.196 32.493 30.300 -0.006 0.000 1.207 8 R HN 0.681 nan 8.270 nan 0.000 0.463 9 I N 2.168 122.731 120.570 -0.011 0.000 2.441 9 I HA 0.208 4.378 4.170 -0.001 0.000 0.287 9 I C 0.360 176.470 176.117 -0.012 0.000 1.049 9 I CA 0.351 61.643 61.300 -0.014 0.000 1.381 9 I CB 0.648 38.639 38.000 -0.016 0.000 1.409 9 I HN 0.304 nan 8.210 nan 0.000 0.523 10 K N 3.640 124.032 120.400 -0.013 0.000 2.480 10 K HA 0.451 4.771 4.320 -0.001 0.000 0.258 10 K C -0.892 175.701 176.600 -0.011 0.000 0.990 10 K CA -0.656 55.626 56.287 -0.009 0.000 0.857 10 K CB 2.078 34.574 32.500 -0.006 0.000 1.384 10 K HN 0.464 nan 8.250 nan 0.000 0.446 11 T N 2.351 116.902 114.554 -0.006 0.000 2.888 11 T HA 0.066 4.415 4.350 -0.001 0.000 0.301 11 T C 0.076 174.777 174.700 0.000 0.000 1.001 11 T CA -0.194 61.904 62.100 -0.003 0.000 1.147 11 T CB 0.058 68.928 68.868 0.003 0.000 0.931 11 T HN 0.379 nan 8.240 nan 0.000 0.541 12 L N 4.646 125.866 121.223 -0.005 0.000 2.453 12 L HA 0.440 4.779 4.340 -0.001 0.000 0.272 12 L C 0.208 177.102 176.870 0.040 0.000 1.182 12 L CA 0.526 55.368 54.840 0.004 0.000 0.858 12 L CB 0.342 42.380 42.059 -0.035 0.000 1.120 12 L HN 0.750 nan 8.230 nan 0.000 0.474 13 S N 3.706 119.442 115.700 0.059 0.000 2.541 13 S HA 0.832 5.301 4.470 -0.001 0.000 0.271 13 S C -1.143 173.517 174.600 0.100 0.000 1.133 13 S CA -0.856 57.395 58.200 0.084 0.000 0.876 13 S CB 1.600 64.832 63.200 0.053 0.000 1.105 13 S HN 0.501 nan 8.310 nan 0.000 0.470 14 V N 1.852 121.844 119.914 0.129 0.000 2.656 14 V HA 0.683 4.803 4.120 -0.001 0.000 0.307 14 V C -0.109 176.051 176.094 0.109 0.000 1.051 14 V CA -0.559 61.797 62.300 0.094 0.000 0.893 14 V CB 2.005 33.846 31.823 0.030 0.000 0.999 14 V HN 0.993 nan 8.190 nan 0.000 0.426 15 S N 4.079 119.799 115.700 0.034 0.000 2.549 15 S HA 0.704 5.174 4.470 -0.001 0.000 0.297 15 S C -0.536 174.059 174.600 -0.007 0.000 1.115 15 S CA -0.816 57.388 58.200 0.007 0.000 1.059 15 S CB 1.094 64.284 63.200 -0.016 0.000 1.046 15 S HN 0.554 nan 8.310 nan 0.000 0.506 16 R N 2.899 123.398 120.500 -0.001 0.000 2.473 16 R HA 0.378 4.718 4.340 -0.001 0.000 0.303 16 R C -2.994 173.379 176.300 0.122 0.000 1.002 16 R CA -2.338 53.770 56.100 0.014 0.000 0.884 16 R CB 1.484 31.700 30.300 -0.140 0.000 1.173 16 R HN 0.420 nan 8.270 nan 0.000 0.464 17 P HA 0.141 nan 4.420 nan 0.000 0.268 17 P C -0.414 177.135 177.300 0.416 0.000 1.204 17 P CA -0.203 63.055 63.100 0.263 0.000 0.768 17 P CB 0.973 32.876 31.700 0.340 0.000 0.842 18 I N 3.434 124.282 120.570 0.463 0.000 2.656 18 I HA 0.403 4.572 4.170 -0.001 0.000 0.292 18 I C -1.066 175.363 176.117 0.519 0.000 1.144 18 I CA -1.059 60.519 61.300 0.463 0.000 1.038 18 I CB 1.827 40.056 38.000 0.382 0.000 1.244 18 I HN 0.200 nan 8.210 nan 0.000 0.420 19 I N 8.234 129.054 120.570 0.417 0.000 2.406 19 I HA 0.479 4.649 4.170 -0.001 0.000 0.290 19 I C -1.364 174.974 176.117 0.368 0.000 0.999 19 I CA -0.683 60.798 61.300 0.302 0.000 1.124 19 I CB 1.430 39.510 38.000 0.133 0.000 1.289 19 I HN 0.571 nan 8.210 nan 0.000 0.441 20 Y N 3.858 124.211 120.300 0.089 0.000 2.597 20 Y HA 0.946 5.495 4.550 -0.001 0.000 0.340 20 Y C -0.126 175.460 175.900 -0.523 0.000 1.097 20 Y CA -0.671 57.298 58.100 -0.219 0.000 1.037 20 Y CB 1.561 40.040 38.460 0.031 0.000 1.305 20 Y HN 0.764 nan 8.280 nan 0.000 0.463 21 G N 1.274 109.503 108.800 -0.951 0.000 2.347 21 G HA2 0.237 4.197 3.960 -0.001 0.000 0.224 21 G HA3 0.237 4.197 3.960 -0.001 0.000 0.224 21 G C -2.134 172.144 174.900 -1.037 0.000 1.318 21 G CA -0.547 43.860 45.100 -1.155 0.000 1.016 21 G HN 1.447 nan 8.290 nan 0.000 0.469 22 N N -0.550 117.948 118.700 -0.337 0.000 2.396 22 N HA 0.639 5.378 4.740 -0.001 0.000 0.275 22 N C -0.617 175.050 175.510 0.261 0.000 1.218 22 N CA 0.279 53.377 53.050 0.078 0.000 0.812 22 N CB 2.135 40.667 38.487 0.076 0.000 1.592 22 N HN 1.106 nan 8.380 nan 0.000 0.480 23 T N -1.873 112.871 114.554 0.318 0.000 2.940 23 T HA 0.881 5.230 4.350 -0.001 0.000 0.288 23 T C -0.318 174.499 174.700 0.196 0.000 1.033 23 T CA -0.772 61.450 62.100 0.203 0.000 1.033 23 T CB 1.658 70.615 68.868 0.148 0.000 1.079 23 T HN 0.862 nan 8.240 nan 0.000 0.496 24 A N 1.267 124.180 122.820 0.155 0.000 2.539 24 A HA 0.829 5.149 4.320 -0.001 0.000 0.296 24 A C -0.923 176.773 177.584 0.187 0.000 1.073 24 A CA -1.015 51.141 52.037 0.198 0.000 0.700 24 A CB 1.775 20.851 19.000 0.127 0.000 1.296 24 A HN 0.949 nan 8.150 nan 0.000 0.405 25 K N 1.331 121.871 120.400 0.233 0.000 2.535 25 K HA 0.385 4.705 4.320 -0.001 0.000 0.250 25 K C -0.525 176.120 176.600 0.075 0.000 0.948 25 K CA -0.535 55.837 56.287 0.142 0.000 0.796 25 K CB 1.800 34.347 32.500 0.078 0.000 1.216 25 K HN 0.787 nan 8.250 nan 0.000 0.432 29 S N -1.193 114.505 115.700 -0.004 0.000 2.918 29 S HA 0.386 4.855 4.470 -0.001 0.000 0.264 29 S C 0.187 174.785 174.600 -0.002 0.000 1.078 29 S CA 0.596 58.795 58.200 -0.001 0.000 0.918 29 S CB 0.836 64.035 63.200 -0.001 0.000 0.882 29 S HN 0.704 nan 8.310 nan 0.000 0.466 30 V N 3.637 123.548 119.914 -0.005 0.000 2.364 30 V HA 0.451 4.571 4.120 -0.001 0.000 0.272 30 V C -0.482 175.608 176.094 -0.007 0.000 1.036 30 V CA -0.428 61.868 62.300 -0.007 0.000 0.880 30 V CB 0.856 32.674 31.823 -0.009 0.000 0.991 30 V HN 0.313 nan 8.190 nan 0.000 0.460 31 K N 5.923 126.319 120.400 -0.008 0.000 2.110 31 K HA 0.534 4.854 4.320 -0.001 0.000 0.263 31 K C -2.248 174.343 176.600 -0.014 0.000 0.975 31 K CA -1.566 54.717 56.287 -0.007 0.000 0.895 31 K CB 0.710 33.207 32.500 -0.005 0.000 1.060 31 K HN 0.443 nan 8.250 nan 0.000 0.448 32 P HA -0.080 nan 4.420 nan 0.000 0.269 32 P C -2.024 175.259 177.300 -0.027 0.000 1.205 32 P CA -0.845 62.241 63.100 -0.024 0.000 0.780 32 P CB -0.095 31.589 31.700 -0.027 0.000 0.858 33 P HA -0.136 nan 4.420 nan 0.000 0.212 33 P C 0.592 177.869 177.300 -0.038 0.000 1.180 33 P CA 1.478 64.560 63.100 -0.030 0.000 0.906 33 P CB 0.011 31.695 31.700 -0.026 0.000 0.782 34 N N -0.057 118.620 118.700 -0.039 0.000 2.322 34 N HA 0.215 4.954 4.740 -0.001 0.000 0.216 34 N C 0.164 175.632 175.510 -0.070 0.000 1.144 34 N CA -0.032 52.988 53.050 -0.050 0.000 0.830 34 N CB -0.277 38.187 38.487 -0.039 0.000 1.034 34 N HN 0.170 nan 8.380 nan 0.000 0.484 35 A N 1.567 124.344 122.820 -0.071 0.000 2.409 35 A HA 0.390 4.709 4.320 -0.001 0.000 0.267 35 A C -1.951 175.517 177.584 -0.193 0.000 1.127 35 A CA -0.968 51.010 52.037 -0.099 0.000 0.795 35 A CB -0.078 18.898 19.000 -0.040 0.000 1.061 35 A HN 0.019 nan 8.150 nan 0.000 0.502 36 P HA 0.111 nan 4.420 nan 0.000 0.264 36 P C 0.962 178.033 177.300 -0.383 0.000 1.183 36 P CA 0.716 63.514 63.100 -0.502 0.000 0.763 36 P CB 0.765 31.872 31.700 -0.989 0.000 0.807 37 A N 4.057 126.725 122.820 -0.254 0.000 1.940 37 A HA -0.201 4.119 4.320 -0.001 0.000 0.219 37 A C 1.682 179.202 177.584 -0.107 0.000 1.176 37 A CA 1.466 53.419 52.037 -0.141 0.000 0.631 37 A CB -0.611 18.329 19.000 -0.100 0.000 0.814 37 A HN 0.519 nan 8.150 nan 0.000 0.446 38 E N 0.111 120.192 120.200 -0.198 0.000 2.489 38 E HA 0.020 4.370 4.350 -0.001 0.000 0.193 38 E C -0.185 176.440 176.600 0.042 0.000 1.057 38 E CA -0.022 56.316 56.400 -0.104 0.000 0.866 38 E CB -0.390 29.154 29.700 -0.260 0.000 0.916 38 E HN 0.771 nan 8.360 nan 0.000 0.500 39 H N 0.384 119.346 119.070 -0.180 0.000 2.848 39 H HA 0.030 4.586 4.556 -0.001 0.000 0.341 39 H C 1.306 176.728 175.328 0.157 0.000 1.060 39 H CA 0.700 56.753 56.048 0.008 0.000 1.444 39 H CB 0.979 30.725 29.762 -0.026 0.000 1.446 39 H HN 0.051 nan 8.280 nan 0.000 0.583 40 T N -0.594 114.196 114.554 0.393 0.000 2.969 40 T HA 0.083 4.433 4.350 -0.001 0.000 0.250 40 T C 0.553 175.325 174.700 0.120 0.000 1.021 40 T CA 0.087 62.358 62.100 0.284 0.000 1.003 40 T CB 0.501 69.612 68.868 0.404 0.000 1.040 40 T HN 0.554 nan 8.240 nan 0.000 0.492 41 H N -0.104 119.086 119.070 0.200 0.000 2.747 41 H HA 0.624 5.180 4.556 -0.001 0.000 0.371 41 H C -1.545 173.883 175.328 0.166 0.000 1.161 41 H CA -0.959 55.196 56.048 0.178 0.000 1.167 41 H CB 2.456 32.331 29.762 0.189 0.000 1.732 41 H HN 0.036 nan 8.280 nan 0.000 0.544 42 L N 3.763 125.113 121.223 0.212 0.000 2.317 42 L HA 0.325 4.665 4.340 -0.001 0.000 0.281 42 L C -0.950 176.027 176.870 0.179 0.000 1.024 42 L CA -0.452 54.430 54.840 0.071 0.000 0.810 42 L CB 0.690 42.757 42.059 0.013 0.000 1.240 42 L HN 0.573 nan 8.230 nan 0.000 0.427 43 W N 2.489 123.828 121.300 0.065 0.000 3.083 43 W HA 0.685 5.345 4.660 -0.000 0.000 0.333 43 W C -1.685 174.839 176.519 0.008 0.000 1.217 43 W CA -0.874 56.489 57.345 0.030 0.000 1.170 43 W CB 1.316 30.772 29.460 -0.006 0.000 1.437 43 W HN 0.372 nan 8.180 nan 0.000 0.557 44 T N 2.716 117.507 114.554 0.396 0.000 2.881 44 T HA 0.363 4.713 4.350 -0.001 0.000 0.291 44 T C -0.933 173.984 174.700 0.362 0.000 0.990 44 T CA -0.369 61.895 62.100 0.274 0.000 0.976 44 T CB 1.807 70.766 68.868 0.152 0.000 0.970 44 T HN 0.387 nan 8.240 nan 0.000 0.438 45 I N 5.184 125.885 120.570 0.219 0.000 2.385 45 I HA 0.766 4.935 4.170 -0.001 0.000 0.294 45 I C -1.152 174.901 176.117 -0.106 0.000 0.988 45 I CA -0.803 60.449 61.300 -0.081 0.000 1.265 45 I CB 0.300 38.109 38.000 -0.319 0.000 1.388 45 I HN 0.634 nan 8.210 nan 0.000 0.480 46 F N 5.600 125.523 119.950 -0.044 0.000 2.654 46 F HA 0.812 5.339 4.527 -0.000 0.000 0.308 46 F C -1.797 174.207 175.800 0.340 0.000 1.108 46 F CA -1.104 56.992 58.000 0.160 0.000 0.957 46 F CB 1.051 40.114 39.000 0.105 0.000 1.309 46 F HN 0.093 nan 8.300 nan 0.000 0.446 47 V N 2.777 123.048 119.914 0.596 0.000 2.531 47 V HA 0.787 4.907 4.120 -0.001 0.000 0.301 47 V C -0.617 175.788 176.094 0.518 0.000 1.034 47 V CA -0.687 61.906 62.300 0.489 0.000 0.865 47 V CB 1.808 33.829 31.823 0.330 0.000 0.995 47 V HN 1.004 nan 8.190 nan 0.000 0.424 48 R N 2.844 123.632 120.500 0.479 0.000 2.795 48 R HA 0.865 5.205 4.340 -0.001 0.000 0.268 48 R C -0.117 176.372 176.300 0.316 0.000 1.041 48 R CA -0.847 55.478 56.100 0.374 0.000 0.927 48 R CB 1.578 32.056 30.300 0.296 0.000 1.235 48 R HN 0.730 nan 8.270 nan 0.000 0.463 49 G N 0.643 109.601 108.800 0.263 0.000 2.477 49 G HA2 0.525 4.484 3.960 -0.001 0.000 0.304 49 G HA3 0.525 4.484 3.960 -0.001 0.000 0.304 49 G C -2.361 172.615 174.900 0.127 0.000 1.175 49 G CA -1.793 43.458 45.100 0.253 0.000 0.907 49 G HN 0.443 nan 8.290 nan 0.000 0.509 50 P HA 0.122 nan 4.420 nan 0.000 0.268 50 P C -0.561 176.740 177.300 0.002 0.000 1.205 50 P CA 0.231 63.294 63.100 -0.061 0.000 0.771 50 P CB 0.943 32.670 31.700 0.045 0.000 0.858 51 Q N 0.874 120.645 119.800 -0.048 0.000 2.481 51 Q HA -0.261 4.079 4.340 -0.001 0.000 0.258 51 Q C 0.430 176.430 176.000 0.000 0.000 0.961 51 Q CA 1.176 56.968 55.803 -0.019 0.000 1.121 51 Q CB -2.938 25.804 28.738 0.007 0.000 1.503 51 Q HN 0.630 nan 8.270 nan 0.000 0.544 52 N N -0.319 118.384 118.700 0.004 0.000 2.708 52 N HA -0.215 4.524 4.740 -0.001 0.000 0.249 52 N C -0.990 174.556 175.510 0.061 0.000 1.097 52 N CA 1.625 54.690 53.050 0.026 0.000 0.710 52 N CB -0.210 38.269 38.487 -0.013 0.000 1.032 52 N HN 0.674 nan 8.380 nan 0.000 0.551 53 E N 0.024 120.278 120.200 0.090 0.000 2.408 53 E HA 0.052 4.402 4.350 -0.001 0.000 0.259 53 E C 0.019 176.728 176.600 0.181 0.000 1.110 53 E CA -0.381 56.088 56.400 0.116 0.000 0.929 53 E CB 0.327 30.102 29.700 0.124 0.000 0.971 53 E HN 0.343 nan 8.360 nan 0.000 0.438 54 D N 1.046 121.559 120.400 0.188 0.000 2.488 54 D HA -0.035 4.605 4.640 -0.001 0.000 0.238 54 D C 0.464 177.041 176.300 0.460 0.000 1.138 54 D CA 0.328 54.486 54.000 0.263 0.000 0.873 54 D CB 0.454 41.387 40.800 0.223 0.000 1.183 54 D HN 0.446 nan 8.370 nan 0.000 0.458 55 I N 0.368 121.185 120.570 0.412 0.000 4.227 55 I HA 0.136 4.305 4.170 -0.001 0.000 0.334 55 I C 1.535 177.675 176.117 0.039 0.000 1.341 55 I CA -0.284 61.202 61.300 0.309 0.000 1.123 55 I CB 0.138 38.239 38.000 0.169 0.000 1.097 55 I HN 0.294 nan 8.210 nan 0.000 0.399 56 S N 1.465 117.355 115.700 0.317 0.000 2.547 56 S HA -0.204 4.266 4.470 -0.001 0.000 0.235 56 S C 2.019 176.757 174.600 0.231 0.000 0.980 56 S CA 0.858 59.243 58.200 0.308 0.000 0.941 56 S CB -1.079 62.327 63.200 0.344 0.000 0.763 56 S HN 0.773 nan 8.310 nan 0.000 0.532 57 Y N 1.239 121.668 120.300 0.214 0.000 2.352 57 Y HA 0.146 4.696 4.550 -0.001 0.000 0.292 57 Y C 1.717 177.827 175.900 0.350 0.000 1.136 57 Y CA 0.599 58.847 58.100 0.245 0.000 1.227 57 Y CB -0.702 37.894 38.460 0.227 0.000 0.991 57 Y HN 0.442 nan 8.280 nan 0.000 0.545 58 F N -0.960 118.776 119.950 -0.357 0.000 2.784 58 F HA 0.500 5.027 4.527 -0.001 0.000 0.323 58 F C -0.242 175.677 175.800 0.197 0.000 1.085 58 F CA -1.086 56.879 58.000 -0.057 0.000 1.196 58 F CB 0.087 38.938 39.000 -0.247 0.000 1.053 58 F HN -0.177 nan 8.300 nan 0.000 0.578 59 I N 2.573 122.870 120.570 -0.457 0.000 2.355 59 I HA 0.256 4.426 4.170 -0.001 0.000 0.288 59 I C 1.005 176.994 176.117 -0.213 0.000 0.999 59 I CA -0.521 60.544 61.300 -0.392 0.000 1.163 59 I CB 1.914 39.468 38.000 -0.743 0.000 1.316 59 I HN 0.104 nan 8.210 nan 0.000 0.454 60 K N 5.805 126.130 120.400 -0.126 0.000 2.098 60 K HA 0.074 4.394 4.320 -0.001 0.000 0.203 60 K C 0.481 177.067 176.600 -0.024 0.000 1.051 60 K CA 1.045 57.328 56.287 -0.007 0.000 0.957 60 K CB 0.471 32.983 32.500 0.020 0.000 0.738 60 K HN 0.587 nan 8.250 nan 0.000 0.447 61 K N 0.061 120.322 120.400 -0.231 0.000 2.557 61 K HA 0.220 4.540 4.320 -0.001 0.000 0.261 61 K C -1.915 174.449 176.600 -0.394 0.000 0.932 61 K CA -0.724 55.434 56.287 -0.215 0.000 0.829 61 K CB 2.247 34.612 32.500 -0.225 0.000 1.358 61 K HN -0.163 nan 8.250 nan 0.000 0.430 62 V N 3.212 122.909 119.914 -0.362 0.000 2.487 62 V HA 0.479 4.598 4.120 -0.001 0.000 0.298 62 V C -0.741 175.083 176.094 -0.450 0.000 1.028 62 V CA -0.854 61.171 62.300 -0.459 0.000 0.860 62 V CB 1.676 33.175 31.823 -0.540 0.000 0.991 62 V HN 0.549 nan 8.190 nan 0.000 0.427 63 V N 5.014 124.640 119.914 -0.481 0.000 2.495 63 V HA 0.551 4.670 4.120 -0.001 0.000 0.298 63 V C -0.807 174.992 176.094 -0.492 0.000 1.031 63 V CA -0.488 61.602 62.300 -0.350 0.000 0.871 63 V CB 1.569 33.309 31.823 -0.137 0.000 0.988 63 V HN 0.690 nan 8.190 nan 0.000 0.432 64 F N 3.230 123.179 119.950 -0.002 0.000 2.426 64 F HA 0.493 5.020 4.527 -0.001 0.000 0.348 64 F C 0.361 176.180 175.800 0.031 0.000 1.124 64 F CA -0.623 57.380 58.000 0.005 0.000 1.008 64 F CB 1.448 40.479 39.000 0.052 0.000 1.139 64 F HN 0.301 nan 8.300 nan 0.000 0.452 65 K N 5.682 126.185 120.400 0.172 0.000 2.267 65 K HA 0.507 4.827 4.320 -0.001 0.000 0.282 65 K C -0.809 175.903 176.600 0.185 0.000 1.078 65 K CA -0.271 56.099 56.287 0.138 0.000 0.903 65 K CB 0.496 33.042 32.500 0.078 0.000 1.111 65 K HN 0.701 nan 8.250 nan 0.000 0.475 66 L N 2.122 123.452 121.223 0.178 0.000 2.448 66 L HA 0.307 4.646 4.340 -0.001 0.000 0.258 66 L C 1.097 178.025 176.870 0.097 0.000 1.104 66 L CA -1.119 53.840 54.840 0.198 0.000 0.800 66 L CB 0.397 42.495 42.059 0.066 0.000 1.241 66 L HN 0.607 nan 8.230 nan 0.000 0.472 67 H N 0.764 119.668 119.070 -0.277 0.000 2.972 67 H HA -0.123 4.433 4.556 -0.001 0.000 0.343 67 H C 0.031 175.341 175.328 -0.029 0.000 1.054 67 H CA 0.429 56.287 56.048 -0.317 0.000 1.412 67 H CB 1.088 30.314 29.762 -0.893 0.000 1.385 67 H HN 0.662 nan 8.280 nan 0.000 0.600 68 D N 2.190 122.343 120.400 -0.412 0.000 2.351 68 D HA -0.138 4.501 4.640 -0.001 0.000 0.216 68 D C 1.740 177.992 176.300 -0.080 0.000 0.968 68 D CA 1.589 55.472 54.000 -0.194 0.000 0.899 68 D CB 0.174 40.838 40.800 -0.226 0.000 0.907 68 D HN 0.721 nan 8.370 nan 0.000 0.514 69 T N -2.683 111.849 114.554 -0.037 0.000 3.007 69 T HA -0.136 4.214 4.350 -0.001 0.000 0.270 69 T C 0.699 175.359 174.700 -0.066 0.000 1.107 69 T CA 0.466 62.578 62.100 0.019 0.000 1.118 69 T CB -0.530 68.417 68.868 0.132 0.000 0.889 69 T HN 0.074 nan 8.240 nan 0.000 0.506 70 Y N 2.429 122.763 120.300 0.057 0.000 2.299 70 Y HA 0.420 4.970 4.550 -0.001 0.000 0.326 70 Y C -2.227 173.702 175.900 0.049 0.000 1.164 70 Y CA -2.822 55.327 58.100 0.082 0.000 1.234 70 Y CB 0.527 39.059 38.460 0.120 0.000 1.219 70 Y HN 0.008 nan 8.280 nan 0.000 0.497 71 P HA -0.011 nan 4.420 nan 0.000 0.271 71 P C -0.833 176.543 177.300 0.125 0.000 1.216 71 P CA 0.000 63.168 63.100 0.113 0.000 0.771 71 P CB 0.367 32.115 31.700 0.080 0.000 0.864 72 N N 2.185 120.935 118.700 0.084 0.000 2.650 72 N HA -0.142 4.598 4.740 -0.001 0.000 0.272 72 N C -1.573 173.994 175.510 0.094 0.000 1.058 72 N CA 0.220 53.313 53.050 0.072 0.000 0.765 72 N CB -0.808 37.713 38.487 0.057 0.000 0.902 72 N HN 0.445 nan 8.380 nan 0.000 0.551 73 P HA -0.045 nan 4.420 nan 0.000 0.230 73 P C 0.520 177.881 177.300 0.103 0.000 1.158 73 P CA 0.593 63.766 63.100 0.121 0.000 0.769 73 P CB 0.408 32.171 31.700 0.105 0.000 0.807 74 V N 3.202 123.163 119.914 0.078 0.000 2.322 74 V HA 0.162 4.282 4.120 -0.001 0.000 0.258 74 V C 0.731 176.870 176.094 0.074 0.000 1.074 74 V CA -0.285 62.057 62.300 0.070 0.000 0.909 74 V CB -0.167 31.680 31.823 0.040 0.000 1.090 74 V HN 0.014 nan 8.190 nan 0.000 0.486 75 R N 2.958 123.529 120.500 0.117 0.000 2.198 75 R HA 0.365 4.704 4.340 -0.001 0.000 0.339 75 R C 0.106 176.481 176.300 0.125 0.000 1.020 75 R CA -0.093 56.088 56.100 0.135 0.000 0.864 75 R CB 1.525 31.938 30.300 0.189 0.000 1.105 75 R HN 0.555 nan 8.270 nan 0.000 0.463 76 S N 3.786 119.519 115.700 0.055 0.000 2.422 76 S HA 0.407 4.877 4.470 -0.001 0.000 0.298 76 S C -0.119 174.509 174.600 0.047 0.000 1.118 76 S CA -0.649 57.548 58.200 -0.004 0.000 1.083 76 S CB 0.104 63.263 63.200 -0.069 0.000 0.971 76 S HN 0.387 nan 8.310 nan 0.000 0.478 77 I N 5.011 125.635 120.570 0.088 0.000 2.330 77 I HA 0.344 4.513 4.170 -0.001 0.000 0.289 77 I C 0.758 176.990 176.117 0.191 0.000 1.001 77 I CA 0.189 61.590 61.300 0.168 0.000 1.193 77 I CB 1.626 39.812 38.000 0.309 0.000 1.345 77 I HN 0.698 nan 8.210 nan 0.000 0.461 78 E N 4.529 124.803 120.200 0.124 0.000 2.498 78 E HA 0.503 4.853 4.350 -0.001 0.000 0.203 78 E C -0.152 176.541 176.600 0.154 0.000 1.013 78 E CA -0.157 56.315 56.400 0.120 0.000 0.927 78 E CB 0.718 30.433 29.700 0.026 0.000 1.012 78 E HN 0.672 nan 8.360 nan 0.000 0.482 79 A N 1.596 124.453 122.820 0.062 0.000 2.574 79 A HA 0.499 4.819 4.320 -0.001 0.000 0.297 79 A C -2.790 174.432 177.584 -0.603 0.000 1.062 79 A CA -1.516 50.432 52.037 -0.149 0.000 0.686 79 A CB 1.057 20.006 19.000 -0.085 0.000 1.285 79 A HN -0.149 nan 8.150 nan 0.000 0.403 80 P HA 0.288 nan 4.420 nan 0.000 0.269 80 P C -2.424 174.643 177.300 -0.388 0.000 1.209 80 P CA -0.492 62.053 63.100 -0.926 0.000 0.776 80 P CB -0.469 30.889 31.700 -0.571 0.000 0.876 81 P HA 0.211 nan 4.420 nan 0.000 0.276 81 P C -0.650 176.536 177.300 -0.190 0.000 1.230 81 P CA -0.125 62.843 63.100 -0.220 0.000 0.776 81 P CB 0.220 31.880 31.700 -0.067 0.000 0.888 82 F N 2.461 122.502 119.950 0.151 0.000 2.652 82 F HA 0.165 4.692 4.527 -0.000 0.000 0.352 82 F C 1.416 177.442 175.800 0.377 0.000 1.259 82 F CA -0.096 58.036 58.000 0.220 0.000 1.249 82 F CB -0.005 39.090 39.000 0.159 0.000 1.628 82 F HN 0.379 nan 8.300 nan 0.000 0.654 83 E N 1.291 121.733 120.200 0.403 0.000 2.449 83 E HA 0.751 5.101 4.350 -0.001 0.000 0.278 83 E C -1.961 174.693 176.600 0.091 0.000 0.992 83 E CA -1.406 55.143 56.400 0.248 0.000 0.807 83 E CB 2.450 32.262 29.700 0.188 0.000 1.350 83 E HN 0.189 nan 8.360 nan 0.000 0.462 84 L N 0.465 121.633 121.223 -0.092 0.000 2.562 84 L HA 0.462 4.801 4.340 -0.001 0.000 0.266 84 L C -1.641 175.133 176.870 -0.159 0.000 0.949 84 L CA 0.155 54.925 54.840 -0.118 0.000 0.879 84 L CB 2.416 44.374 42.059 -0.168 0.000 1.278 84 L HN 0.688 nan 8.230 nan 0.000 0.404 85 T N 3.407 117.852 114.554 -0.181 0.000 2.795 85 T HA 0.730 5.080 4.350 -0.001 0.000 0.282 85 T C -0.757 173.672 174.700 -0.452 0.000 0.980 85 T CA -0.236 61.699 62.100 -0.276 0.000 1.012 85 T CB 1.441 70.214 68.868 -0.159 0.000 0.936 85 T HN 0.700 nan 8.240 nan 0.000 0.457 86 E N 1.260 120.944 120.200 -0.860 0.000 2.449 86 E HA 0.563 4.913 4.350 -0.001 0.000 0.278 86 E C -1.083 174.970 176.600 -0.911 0.000 0.992 86 E CA -0.607 55.254 56.400 -0.900 0.000 0.807 86 E CB 1.534 30.539 29.700 -1.157 0.000 1.350 86 E HN 0.485 nan 8.360 nan 0.000 0.462 87 T N 0.173 114.542 114.554 -0.307 0.000 2.943 87 T HA 0.858 5.207 4.350 -0.001 0.000 0.284 87 T C -0.198 174.658 174.700 0.259 0.000 1.015 87 T CA -0.058 62.056 62.100 0.023 0.000 1.042 87 T CB 1.375 70.398 68.868 0.258 0.000 1.055 87 T HN 0.605 nan 8.240 nan 0.000 0.500 88 G N 0.165 109.071 108.800 0.178 0.000 2.495 88 G HA2 0.466 4.426 3.960 -0.001 0.000 0.294 88 G HA3 0.466 4.426 3.960 -0.001 0.000 0.294 88 G C -1.377 173.609 174.900 0.144 0.000 1.397 88 G CA -0.757 44.323 45.100 -0.032 0.000 0.790 88 G HN 0.792 nan 8.290 nan 0.000 0.486 89 W N -0.148 121.111 121.300 -0.068 0.000 2.079 89 W HA 0.588 5.248 4.660 -0.000 0.000 0.285 89 W C 0.028 176.599 176.519 0.086 0.000 0.891 89 W CA -0.680 56.721 57.345 0.094 0.000 1.308 89 W CB -0.240 29.308 29.460 0.147 0.000 1.047 89 W HN 1.172 nan 8.180 nan 0.000 0.522 90 G N 1.142 110.093 108.800 0.252 0.000 2.690 90 G HA2 0.520 4.480 3.960 -0.001 0.000 0.293 90 G HA3 0.520 4.480 3.960 -0.001 0.000 0.293 90 G C -1.418 173.502 174.900 0.035 0.000 1.399 90 G CA -0.772 44.357 45.100 0.049 0.000 0.890 90 G HN -0.022 nan 8.290 nan 0.000 0.485 91 E N -0.150 120.003 120.200 -0.078 0.000 2.249 91 E HA 0.571 4.921 4.350 -0.001 0.000 0.280 91 E C -0.909 175.639 176.600 -0.088 0.000 1.016 91 E CA -0.240 56.021 56.400 -0.233 0.000 0.830 91 E CB 1.478 31.058 29.700 -0.200 0.000 1.081 91 E HN 0.438 nan 8.360 nan 0.000 0.395 92 F N -1.202 118.634 119.950 -0.191 0.000 2.741 92 F HA 0.399 4.925 4.527 -0.001 0.000 0.313 92 F C -1.010 174.738 175.800 -0.087 0.000 1.153 92 F CA -1.509 56.421 58.000 -0.117 0.000 0.931 92 F CB 0.791 39.725 39.000 -0.110 0.000 1.335 92 F HN 0.073 nan 8.300 nan 0.000 0.460 93 D N 1.998 122.549 120.400 0.252 0.000 2.350 93 D HA 0.443 5.083 4.640 -0.001 0.000 0.249 93 D C -0.323 176.139 176.300 0.270 0.000 1.119 93 D CA 0.470 54.574 54.000 0.173 0.000 0.886 93 D CB 1.847 42.760 40.800 0.188 0.000 1.195 93 D HN 0.501 nan 8.370 nan 0.000 0.437 94 I N 1.982 122.637 120.570 0.142 0.000 2.406 94 I HA 0.094 4.264 4.170 -0.001 0.000 0.290 94 I C 0.117 176.309 176.117 0.126 0.000 0.999 94 I CA -0.893 60.512 61.300 0.174 0.000 1.124 94 I CB 1.586 39.660 38.000 0.123 0.000 1.289 94 I HN 0.102 nan 8.210 nan 0.000 0.441 95 N N 7.695 126.455 118.700 0.101 0.000 2.406 95 N HA 0.346 5.085 4.740 -0.001 0.000 0.251 95 N C -0.942 174.501 175.510 -0.111 0.000 1.069 95 N CA -0.073 52.977 53.050 -0.001 0.000 0.947 95 N CB 0.517 39.007 38.487 0.005 0.000 1.111 95 N HN 0.421 nan 8.380 nan 0.000 0.497 96 I N 3.278 123.637 120.570 -0.353 0.000 2.304 96 I HA 0.212 4.381 4.170 -0.001 0.000 0.291 96 I C 0.225 175.867 176.117 -0.791 0.000 1.018 96 I CA -0.578 60.332 61.300 -0.649 0.000 1.260 96 I CB 0.846 38.275 38.000 -0.952 0.000 1.390 96 I HN 0.243 nan 8.210 nan 0.000 0.475 97 K N 5.991 126.063 120.400 -0.546 0.000 2.316 97 K HA 0.500 4.820 4.320 -0.001 0.000 0.267 97 K C -0.934 175.435 176.600 -0.384 0.000 1.025 97 K CA -0.617 55.434 56.287 -0.394 0.000 0.896 97 K CB 2.203 34.611 32.500 -0.154 0.000 1.124 97 K HN 0.315 nan 8.250 nan 0.000 0.451 98 V N 4.569 124.227 119.914 -0.427 0.000 2.383 98 V HA 0.181 4.301 4.120 -0.001 0.000 0.275 98 V C -0.841 174.845 176.094 -0.681 0.000 1.036 98 V CA -0.618 61.381 62.300 -0.501 0.000 0.889 98 V CB 0.107 31.648 31.823 -0.470 0.000 0.985 98 V HN 0.547 nan 8.190 nan 0.000 0.459 99 Y N 4.989 124.912 120.300 -0.628 0.000 2.353 99 Y HA 0.536 5.086 4.550 -0.000 0.000 0.340 99 Y C 0.155 175.755 175.900 -0.500 0.000 0.972 99 Y CA -0.738 57.069 58.100 -0.488 0.000 1.157 99 Y CB 0.876 39.163 38.460 -0.288 0.000 1.157 99 Y HN 0.507 nan 8.280 nan 0.000 0.495 100 F N 2.026 121.967 119.950 -0.014 0.000 2.380 100 F HA 0.383 4.910 4.527 -0.001 0.000 0.325 100 F C 0.521 176.284 175.800 -0.061 0.000 1.136 100 F CA -1.222 56.751 58.000 -0.045 0.000 1.171 100 F CB 0.537 39.504 39.000 -0.056 0.000 1.230 100 F HN 0.239 nan 8.300 nan 0.000 0.554 101 V N -0.329 119.679 119.914 0.157 0.000 2.901 101 V HA -0.029 4.091 4.120 -0.001 0.000 0.307 101 V C 0.965 177.069 176.094 0.016 0.000 1.084 101 V CA -0.644 61.710 62.300 0.090 0.000 1.184 101 V CB 0.335 32.248 31.823 0.150 0.000 0.941 101 V HN 0.927 nan 8.190 nan 0.000 0.493 102 E N 2.198 122.418 120.200 0.033 0.000 2.108 102 E HA -0.260 4.089 4.350 -0.001 0.000 0.203 102 E C 1.983 178.570 176.600 -0.023 0.000 1.022 102 E CA 2.029 58.437 56.400 0.014 0.000 0.823 102 E CB -0.093 29.625 29.700 0.030 0.000 0.744 102 E HN 1.011 nan 8.360 nan 0.000 0.456 103 E N 0.540 120.738 120.200 -0.004 0.000 2.409 103 E HA -0.121 4.229 4.350 -0.001 0.000 0.198 103 E C 1.791 178.337 176.600 -0.090 0.000 1.024 103 E CA 0.899 57.302 56.400 0.006 0.000 0.861 103 E CB -0.144 29.608 29.700 0.087 0.000 0.788 103 E HN 0.248 nan 8.360 nan 0.000 0.521 104 A N 1.951 124.555 122.820 -0.359 0.000 2.015 104 A HA -0.164 4.156 4.320 -0.001 0.000 0.219 104 A C 0.676 178.044 177.584 -0.360 0.000 1.163 104 A CA 0.697 52.230 52.037 -0.841 0.000 0.646 104 A CB -0.420 17.653 19.000 -1.545 0.000 0.806 104 A HN 0.233 nan 8.150 nan 0.000 0.448 105 N N 0.408 119.002 118.700 -0.177 0.000 2.725 105 N HA -0.116 4.624 4.740 -0.001 0.000 0.251 105 N C -0.742 174.734 175.510 -0.057 0.000 1.031 105 N CA 1.211 54.215 53.050 -0.076 0.000 0.720 105 N CB -0.851 37.613 38.487 -0.038 0.000 0.930 105 N HN 0.625 nan 8.380 nan 0.000 0.543 106 E N 0.327 120.497 120.200 -0.049 0.000 2.221 106 E HA 0.346 4.696 4.350 -0.001 0.000 0.268 106 E C 0.561 177.196 176.600 0.058 0.000 0.933 106 E CA -0.554 55.867 56.400 0.035 0.000 0.809 106 E CB 1.659 31.427 29.700 0.114 0.000 1.190 106 E HN 0.082 nan 8.360 nan 0.000 0.406 107 K N 0.395 120.825 120.400 0.050 0.000 2.138 107 K HA 0.227 4.547 4.320 -0.001 0.000 0.251 107 K C -0.126 176.435 176.600 -0.065 0.000 1.015 107 K CA -0.553 55.723 56.287 -0.018 0.000 0.917 107 K CB 0.751 33.239 32.500 -0.020 0.000 1.021 107 K HN 0.211 nan 8.250 nan 0.000 0.485 108 V N 2.704 122.460 119.914 -0.262 0.000 2.617 108 V HA -0.113 4.007 4.120 -0.001 0.000 0.304 108 V C 0.253 176.191 176.094 -0.260 0.000 1.040 108 V CA -0.014 61.986 62.300 -0.499 0.000 1.149 108 V CB 0.100 31.486 31.823 -0.729 0.000 0.914 108 V HN 0.440 nan 8.190 nan 0.000 0.487 109 L N 6.099 127.159 121.223 -0.270 0.000 2.295 109 L HA 0.400 4.739 4.340 -0.001 0.000 0.288 109 L C 0.039 176.875 176.870 -0.057 0.000 1.079 109 L CA 0.360 55.165 54.840 -0.059 0.000 0.830 109 L CB 0.189 42.283 42.059 0.059 0.000 1.200 109 L HN 0.644 nan 8.230 nan 0.000 0.438 110 N N 4.752 123.446 118.700 -0.010 0.000 2.479 110 N HA 0.710 5.450 4.740 -0.001 0.000 0.285 110 N C -0.942 174.673 175.510 0.175 0.000 1.075 110 N CA -0.023 53.006 53.050 -0.036 0.000 0.967 110 N CB 0.848 39.302 38.487 -0.054 0.000 1.137 110 N HN 0.471 nan 8.380 nan 0.000 0.472 111 F N -0.338 119.556 119.950 -0.093 0.000 2.817 111 F HA 0.531 5.058 4.527 -0.001 0.000 0.317 111 F C -1.772 174.059 175.800 0.052 0.000 1.168 111 F CA -1.464 56.520 58.000 -0.027 0.000 0.911 111 F CB 0.835 39.754 39.000 -0.135 0.000 1.337 111 F HN 0.349 nan 8.300 nan 0.000 0.464 112 Y N 0.306 120.681 120.300 0.124 0.000 2.485 112 Y HA 0.822 5.372 4.550 -0.000 0.000 0.345 112 Y C -1.697 174.312 175.900 0.183 0.000 0.998 112 Y CA -1.688 56.454 58.100 0.070 0.000 1.059 112 Y CB 1.450 39.938 38.460 0.047 0.000 1.234 112 Y HN 0.967 nan 8.280 nan 0.000 0.461 113 H N 2.022 120.924 119.070 -0.281 0.000 2.877 113 H HA 0.498 5.054 4.556 -0.000 0.000 0.347 113 H C -1.423 173.806 175.328 -0.166 0.000 1.042 113 H CA -0.944 54.899 56.048 -0.341 0.000 1.276 113 H CB 1.161 30.842 29.762 -0.135 0.000 1.681 113 H HN 0.824 nan 8.280 nan 0.000 0.521 114 R N 4.282 124.404 120.500 -0.630 0.000 2.248 114 R HA 0.232 4.571 4.340 -0.001 0.000 0.328 114 R C -1.072 174.778 176.300 -0.749 0.000 1.067 114 R CA -0.624 55.194 56.100 -0.470 0.000 0.924 114 R CB -0.315 29.844 30.300 -0.234 0.000 1.013 114 R HN 0.605 nan 8.270 nan 0.000 0.454 115 L N 5.026 125.870 121.223 -0.632 0.000 2.477 115 L HA 0.249 4.589 4.340 -0.001 0.000 0.272 115 L C -0.453 176.099 176.870 -0.530 0.000 1.157 115 L CA 0.591 55.033 54.840 -0.663 0.000 0.889 115 L CB 0.238 41.600 42.059 -1.162 0.000 1.158 115 L HN 0.527 nan 8.230 nan 0.000 0.473 116 R N 6.101 126.384 120.500 -0.362 0.000 2.338 116 R HA 0.360 4.700 4.340 -0.001 0.000 0.317 116 R C 0.230 176.350 176.300 -0.301 0.000 0.968 116 R CA -0.380 55.555 56.100 -0.275 0.000 0.849 116 R CB 1.348 31.556 30.300 -0.154 0.000 1.128 116 R HN 0.817 nan 8.270 nan 0.000 0.448 117 L N 1.442 122.402 121.223 -0.438 0.000 2.547 117 L HA 0.217 4.557 4.340 -0.001 0.000 0.218 117 L C 0.392 176.933 176.870 -0.548 0.000 1.048 117 L CA 0.248 54.707 54.840 -0.635 0.000 0.859 117 L CB 0.102 41.486 42.059 -1.125 0.000 1.128 117 L HN 0.429 nan 8.230 nan 0.000 0.483 118 H N 0.661 119.636 119.070 -0.159 0.000 2.472 118 H HA 0.359 4.914 4.556 -0.000 0.000 0.335 118 H C -1.906 173.409 175.328 -0.021 0.000 1.136 118 H CA -1.984 54.030 56.048 -0.056 0.000 1.264 118 H CB 0.489 30.216 29.762 -0.060 0.000 1.486 118 H HN -0.083 nan 8.280 nan 0.000 0.517 145 V N 2.676 122.630 119.914 0.068 0.000 2.547 145 V HA 0.729 4.849 4.120 -0.001 0.000 0.299 145 V C -0.199 175.924 176.094 0.048 0.000 1.040 145 V CA -0.137 62.191 62.300 0.047 0.000 0.913 145 V CB 1.579 33.424 31.823 0.036 0.000 0.992 145 V HN 0.714 nan 8.190 nan 0.000 0.449 146 S N 1.927 117.646 115.700 0.031 0.000 2.546 146 S HA 0.707 5.177 4.470 -0.001 0.000 0.274 146 S C -0.778 173.826 174.600 0.008 0.000 1.121 146 S CA -0.661 57.566 58.200 0.045 0.000 0.887 146 S CB 1.986 65.221 63.200 0.058 0.000 1.094 146 S HN 0.724 nan 8.310 nan 0.000 0.474 147 S N 1.697 117.413 115.700 0.027 0.000 2.745 147 S HA 0.659 5.129 4.470 -0.001 0.000 0.283 147 S C -1.292 173.273 174.600 -0.058 0.000 1.170 147 S CA -0.425 57.764 58.200 -0.020 0.000 1.119 147 S CB 0.084 63.321 63.200 0.062 0.000 1.035 147 S HN 0.825 nan 8.310 nan 0.000 0.483 148 V N 5.505 125.249 119.914 -0.284 0.000 2.789 148 V HA 0.597 4.716 4.120 -0.001 0.000 0.311 148 V C -1.562 174.186 176.094 -0.578 0.000 1.073 148 V CA -0.745 61.379 62.300 -0.294 0.000 0.921 148 V CB 1.790 33.595 31.823 -0.030 0.000 1.009 148 V HN 0.823 nan 8.190 nan 0.000 0.426 149 Y N 3.313 123.396 120.300 -0.362 0.000 2.409 149 Y HA 0.627 5.176 4.550 -0.001 0.000 0.343 149 Y C -0.639 175.115 175.900 -0.244 0.000 0.973 149 Y CA -0.819 57.048 58.100 -0.388 0.000 1.064 149 Y CB 2.098 40.137 38.460 -0.701 0.000 1.207 149 Y HN 0.593 nan 8.280 nan 0.000 0.452 150 F N 4.901 124.811 119.950 -0.066 0.000 2.359 150 F HA 0.469 4.995 4.527 -0.000 0.000 0.370 150 F C -0.873 174.953 175.800 0.044 0.000 1.077 150 F CA -1.362 56.638 58.000 -0.000 0.000 1.136 150 F CB -0.180 38.829 39.000 0.014 0.000 1.387 150 F HN 0.572 nan 8.300 nan 0.000 0.468 151 D N 2.232 122.753 120.400 0.203 0.000 2.668 151 D HA 0.325 4.965 4.640 -0.001 0.000 0.249 151 D C -1.016 175.300 176.300 0.027 0.000 1.150 151 D CA -0.381 53.654 54.000 0.058 0.000 1.090 151 D CB 1.067 41.954 40.800 0.145 0.000 1.244 151 D HN 0.424 nan 8.370 nan 0.000 0.636 152 E N 0.237 120.435 120.200 -0.003 0.000 2.246 152 E HA 0.420 4.770 4.350 -0.001 0.000 0.266 152 E C -0.975 175.593 176.600 -0.054 0.000 0.880 152 E CA -0.473 55.912 56.400 -0.025 0.000 0.762 152 E CB 1.564 31.223 29.700 -0.068 0.000 1.180 152 E HN 0.237 nan 8.360 nan 0.000 0.416 153 I N 4.347 124.883 120.570 -0.057 0.000 2.301 153 I HA 0.182 4.352 4.170 -0.001 0.000 0.292 153 I C -0.450 175.461 176.117 -0.344 0.000 1.046 153 I CA -0.677 60.494 61.300 -0.214 0.000 1.282 153 I CB 1.158 39.051 38.000 -0.179 0.000 1.409 153 I HN 0.202 nan 8.210 nan 0.000 0.484 154 V N 7.561 127.283 119.914 -0.320 0.000 2.364 154 V HA 0.249 4.369 4.120 -0.001 0.000 0.272 154 V C -0.168 175.729 176.094 -0.328 0.000 1.036 154 V CA -0.368 61.795 62.300 -0.228 0.000 0.880 154 V CB 0.564 32.323 31.823 -0.108 0.000 0.991 154 V HN 0.361 nan 8.190 nan 0.000 0.460 155 F N 3.651 123.576 119.950 -0.042 0.000 2.390 155 F HA 0.356 4.883 4.527 -0.001 0.000 0.361 155 F C 0.700 176.502 175.800 0.003 0.000 1.124 155 F CA -0.281 57.704 58.000 -0.025 0.000 1.149 155 F CB 0.661 39.658 39.000 -0.004 0.000 1.160 155 F HN 0.452 nan 8.300 nan 0.000 0.501 156 N N 2.466 121.252 118.700 0.142 0.000 2.488 156 N HA 0.083 4.822 4.740 -0.001 0.000 0.274 156 N C -0.243 175.336 175.510 0.116 0.000 1.111 156 N CA 0.119 53.228 53.050 0.098 0.000 0.974 156 N CB 0.370 38.887 38.487 0.050 0.000 1.089 156 N HN 0.629 nan 8.380 nan 0.000 0.465 157 E N 0.085 120.339 120.200 0.089 0.000 2.252 157 E HA -0.176 4.174 4.350 -0.001 0.000 0.218 157 E C -2.106 174.552 176.600 0.097 0.000 1.253 157 E CA -0.109 56.333 56.400 0.070 0.000 0.705 157 E CB -0.844 28.884 29.700 0.046 0.000 1.172 157 E HN 0.546 nan 8.360 nan 0.000 0.369 158 P HA -0.015 nan 4.420 nan 0.000 0.271 158 P C -0.246 177.141 177.300 0.145 0.000 1.216 158 P CA -0.058 63.160 63.100 0.196 0.000 0.776 158 P CB 0.516 32.344 31.700 0.214 0.000 0.881 159 N N 0.068 118.866 118.700 0.163 0.000 2.381 159 N HA -0.013 4.726 4.740 -0.001 0.000 0.254 159 N C 1.028 176.620 175.510 0.138 0.000 1.264 159 N CA -0.357 52.760 53.050 0.111 0.000 0.942 159 N CB 0.398 38.938 38.487 0.088 0.000 1.190 159 N HN 0.476 nan 8.380 nan 0.000 0.495 160 E N -0.320 119.928 120.200 0.079 0.000 2.085 160 E HA -0.274 4.075 4.350 -0.001 0.000 0.194 160 E C 1.086 177.777 176.600 0.152 0.000 0.994 160 E CA 1.262 57.712 56.400 0.083 0.000 0.801 160 E CB 0.014 29.732 29.700 0.030 0.000 0.743 160 E HN 0.706 nan 8.360 nan 0.000 0.453 161 E N -0.409 119.873 120.200 0.136 0.000 2.058 161 E HA -0.197 4.152 4.350 -0.001 0.000 0.194 161 E C 1.909 178.628 176.600 0.199 0.000 0.997 161 E CA 1.068 57.555 56.400 0.145 0.000 0.801 161 E CB -0.219 29.554 29.700 0.121 0.000 0.746 161 E HN 0.261 nan 8.360 nan 0.000 0.450 162 F N 0.600 120.569 119.950 0.033 0.000 2.234 162 F HA -0.138 4.388 4.527 -0.001 0.000 0.299 162 F C 1.941 177.725 175.800 -0.027 0.000 1.087 162 F CA 0.781 58.765 58.000 -0.026 0.000 1.340 162 F CB -0.420 38.522 39.000 -0.096 0.000 1.031 162 F HN -0.044 nan 8.300 nan 0.000 0.500 163 F N 1.271 121.119 119.950 -0.169 0.000 2.126 163 F HA -0.203 4.323 4.527 -0.000 0.000 0.299 163 F C 2.541 178.228 175.800 -0.189 0.000 1.096 163 F CA 2.282 60.137 58.000 -0.242 0.000 1.255 163 F CB -0.571 38.360 39.000 -0.115 0.000 0.997 163 F HN -0.060 nan 8.300 nan 0.000 0.479 164 K N 0.504 120.921 120.400 0.029 0.000 2.032 164 K HA -0.211 4.108 4.320 -0.001 0.000 0.209 164 K C 2.139 178.673 176.600 -0.110 0.000 1.048 164 K CA 2.216 58.489 56.287 -0.024 0.000 0.927 164 K CB -0.441 32.100 32.500 0.069 0.000 0.712 164 K HN 0.370 nan 8.250 nan 0.000 0.441 165 I N 1.209 121.738 120.570 -0.068 0.000 2.179 165 I HA -0.251 3.919 4.170 -0.001 0.000 0.242 165 I C 1.117 177.200 176.117 -0.057 0.000 1.088 165 I CA 0.288 61.591 61.300 0.005 0.000 1.357 165 I CB -0.200 37.879 38.000 0.130 0.000 1.051 165 I HN 0.126 nan 8.210 nan 0.000 0.409 169 R N 0.000 120.353 120.500 -0.245 0.000 2.786 169 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 169 R CA 0.000 55.959 56.100 -0.235 0.000 0.921 169 R CB 0.000 30.064 30.300 -0.394 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535