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_A 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 -0.000 0.000 0.244 6 G C 0.000 174.898 174.900 -0.004 0.000 0.946 6 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 7 A N 0.822 123.639 122.820 -0.005 0.000 2.455 7 A HA 0.965 5.285 4.320 -0.000 0.000 0.300 7 A C -0.407 177.173 177.584 -0.007 0.000 1.040 7 A CA -0.689 51.345 52.037 -0.006 0.000 0.697 7 A CB 1.716 20.712 19.000 -0.006 0.000 1.265 7 A HN 0.761 nan 8.150 nan 0.000 0.407 8 R N 1.594 122.090 120.500 -0.007 0.000 2.725 8 R HA 0.502 4.842 4.340 -0.000 0.000 0.277 8 R C -1.044 175.250 176.300 -0.010 0.000 0.987 8 R CA -0.939 55.156 56.100 -0.008 0.000 0.901 8 R CB 1.769 32.064 30.300 -0.007 0.000 1.207 8 R HN 0.614 nan 8.270 nan 0.000 0.463 9 I N 2.292 122.855 120.570 -0.012 0.000 2.441 9 I HA 0.251 4.421 4.170 -0.000 0.000 0.287 9 I C 0.356 176.465 176.117 -0.013 0.000 1.049 9 I CA 0.147 61.438 61.300 -0.015 0.000 1.381 9 I CB 0.702 38.692 38.000 -0.016 0.000 1.409 9 I HN 0.487 nan 8.210 nan 0.000 0.523 10 K N 3.702 124.093 120.400 -0.015 0.000 2.480 10 K HA 0.404 4.724 4.320 -0.000 0.000 0.258 10 K C -0.797 175.794 176.600 -0.013 0.000 0.990 10 K CA -0.515 55.765 56.287 -0.011 0.000 0.857 10 K CB 2.144 34.639 32.500 -0.008 0.000 1.384 10 K HN 0.547 nan 8.250 nan 0.000 0.446 11 T N 2.425 116.973 114.554 -0.009 0.000 2.928 11 T HA 0.053 4.403 4.350 -0.000 0.000 0.305 11 T C 0.138 174.835 174.700 -0.003 0.000 1.035 11 T CA -0.205 61.891 62.100 -0.007 0.000 1.145 11 T CB 0.116 68.983 68.868 -0.001 0.000 0.963 11 T HN 0.376 nan 8.240 nan 0.000 0.545 12 L N 3.523 124.741 121.223 -0.008 0.000 2.453 12 L HA 0.437 4.777 4.340 -0.000 0.000 0.272 12 L C 0.253 177.146 176.870 0.038 0.000 1.182 12 L CA 0.711 55.551 54.840 0.000 0.000 0.858 12 L CB 0.883 42.919 42.059 -0.038 0.000 1.120 12 L HN 0.586 nan 8.230 nan 0.000 0.474 13 S N 3.377 119.111 115.700 0.057 0.000 2.575 13 S HA 0.781 5.251 4.470 -0.000 0.000 0.278 13 S C -1.395 173.262 174.600 0.095 0.000 1.139 13 S CA -0.579 57.664 58.200 0.073 0.000 0.954 13 S CB 1.252 64.474 63.200 0.038 0.000 1.054 13 S HN 0.434 nan 8.310 nan 0.000 0.483 14 V N 3.315 123.303 119.914 0.124 0.000 2.656 14 V HA 0.636 4.756 4.120 -0.000 0.000 0.307 14 V C -0.099 176.065 176.094 0.116 0.000 1.051 14 V CA -0.666 61.692 62.300 0.098 0.000 0.893 14 V CB 2.116 33.967 31.823 0.046 0.000 0.999 14 V HN 0.805 nan 8.190 nan 0.000 0.426 15 S N 3.951 119.676 115.700 0.041 0.000 2.549 15 S HA 0.711 5.181 4.470 -0.000 0.000 0.297 15 S C -0.601 174.000 174.600 0.002 0.000 1.115 15 S CA -0.833 57.374 58.200 0.011 0.000 1.059 15 S CB 1.216 64.404 63.200 -0.020 0.000 1.046 15 S HN 0.563 nan 8.310 nan 0.000 0.506 16 R N 2.256 122.758 120.500 0.004 0.000 2.483 16 R HA 0.391 4.731 4.340 -0.000 0.000 0.303 16 R C -3.097 173.272 176.300 0.116 0.000 0.987 16 R CA -2.411 53.695 56.100 0.010 0.000 0.881 16 R CB 1.367 31.564 30.300 -0.172 0.000 1.177 16 R HN 0.357 nan 8.270 nan 0.000 0.451 17 P HA 0.153 nan 4.420 nan 0.000 0.268 17 P C -0.512 177.040 177.300 0.418 0.000 1.204 17 P CA -0.135 63.137 63.100 0.288 0.000 0.768 17 P CB 0.543 32.473 31.700 0.383 0.000 0.842 18 I N 4.031 124.871 120.570 0.450 0.000 2.619 18 I HA 0.411 4.581 4.170 -0.000 0.000 0.292 18 I C -1.195 175.227 176.117 0.508 0.000 1.100 18 I CA -0.828 60.743 61.300 0.451 0.000 1.043 18 I CB 1.471 39.691 38.000 0.367 0.000 1.239 18 I HN 0.190 nan 8.210 nan 0.000 0.420 19 I N 8.451 129.263 120.570 0.403 0.000 2.406 19 I HA 0.459 4.629 4.170 -0.000 0.000 0.290 19 I C -1.266 175.074 176.117 0.372 0.000 0.999 19 I CA -0.731 60.748 61.300 0.299 0.000 1.124 19 I CB 1.295 39.369 38.000 0.125 0.000 1.289 19 I HN 0.566 nan 8.210 nan 0.000 0.441 20 Y N 3.767 124.130 120.300 0.104 0.000 2.625 20 Y HA 0.952 5.502 4.550 -0.000 0.000 0.338 20 Y C -0.101 175.518 175.900 -0.468 0.000 1.123 20 Y CA -0.728 57.261 58.100 -0.185 0.000 1.046 20 Y CB 1.605 40.124 38.460 0.099 0.000 1.299 20 Y HN 0.788 nan 8.280 nan 0.000 0.464 21 G N 1.188 109.482 108.800 -0.842 0.000 2.291 21 G HA2 0.242 4.202 3.960 -0.000 0.000 0.249 21 G HA3 0.242 4.202 3.960 -0.000 0.000 0.249 21 G C -2.189 172.116 174.900 -0.993 0.000 1.340 21 G CA -0.589 43.860 45.100 -1.084 0.000 1.017 21 G HN 1.480 nan 8.290 nan 0.000 0.470 22 N N -0.607 117.880 118.700 -0.355 0.000 2.329 22 N HA 0.647 5.387 4.740 -0.000 0.000 0.282 22 N C -0.552 175.081 175.510 0.204 0.000 1.198 22 N CA 0.279 53.343 53.050 0.023 0.000 0.790 22 N CB 2.116 40.626 38.487 0.037 0.000 1.579 22 N HN 1.132 nan 8.380 nan 0.000 0.475 23 T N -1.600 113.121 114.554 0.279 0.000 2.945 23 T HA 0.891 5.241 4.350 -0.000 0.000 0.286 23 T C -0.270 174.540 174.700 0.183 0.000 1.025 23 T CA -0.775 61.439 62.100 0.191 0.000 1.039 23 T CB 1.673 70.634 68.868 0.155 0.000 1.068 23 T HN 0.869 nan 8.240 nan 0.000 0.497 24 A N 1.220 124.128 122.820 0.146 0.000 2.572 24 A HA 0.822 5.142 4.320 -0.000 0.000 0.295 24 A C -0.973 176.714 177.584 0.170 0.000 1.072 24 A CA -1.004 51.145 52.037 0.187 0.000 0.691 24 A CB 1.777 20.856 19.000 0.132 0.000 1.291 24 A HN 0.936 nan 8.150 nan 0.000 0.404 25 K N 1.283 121.802 120.400 0.198 0.000 2.513 25 K HA 0.373 4.693 4.320 -0.000 0.000 0.251 25 K C -0.555 176.067 176.600 0.036 0.000 0.939 25 K CA -0.568 55.790 56.287 0.118 0.000 0.793 25 K CB 1.914 34.451 32.500 0.062 0.000 1.241 25 K HN 0.815 nan 8.250 nan 0.000 0.431 29 S N -1.233 114.470 115.700 0.006 0.000 2.406 29 S HA 0.091 4.561 4.470 -0.000 0.000 0.228 29 S C 1.022 175.628 174.600 0.010 0.000 1.020 29 S CA 1.086 59.292 58.200 0.010 0.000 0.965 29 S CB -0.113 63.092 63.200 0.008 0.000 0.798 29 S HN 0.802 nan 8.310 nan 0.000 0.488 30 V N 2.994 122.913 119.914 0.008 0.000 2.405 30 V HA 0.348 4.468 4.120 -0.000 0.000 0.264 30 V C 0.017 176.117 176.094 0.011 0.000 1.048 30 V CA -0.245 62.060 62.300 0.008 0.000 0.966 30 V CB 0.452 32.278 31.823 0.005 0.000 1.015 30 V HN 0.334 nan 8.190 nan 0.000 0.477 31 K N 5.187 125.597 120.400 0.016 0.000 2.166 31 K HA 0.620 4.940 4.320 -0.000 0.000 0.245 31 K C -2.465 174.146 176.600 0.019 0.000 0.967 31 K CA -1.681 54.620 56.287 0.024 0.000 0.863 31 K CB 1.052 33.575 32.500 0.038 0.000 1.107 31 K HN 0.400 nan 8.250 nan 0.000 0.436 32 P HA 0.090 nan 4.420 nan 0.000 0.269 32 P C -2.509 174.799 177.300 0.013 0.000 1.215 32 P CA -0.962 62.145 63.100 0.013 0.000 0.780 32 P CB -0.197 31.510 31.700 0.011 0.000 0.898 33 P HA 0.000 nan 4.420 nan 0.000 0.269 33 P C -0.095 177.208 177.300 0.005 0.000 1.209 33 P CA 0.171 63.273 63.100 0.004 0.000 0.776 33 P CB 0.283 31.984 31.700 0.001 0.000 0.876 34 N N -2.404 116.297 118.700 0.001 0.000 2.936 34 N HA -0.172 4.568 4.740 -0.000 0.000 0.236 34 N C 0.124 175.632 175.510 -0.004 0.000 0.930 34 N CA 1.520 54.569 53.050 -0.002 0.000 0.966 34 N CB -2.235 36.253 38.487 0.002 0.000 1.090 34 N HN 0.704 nan 8.380 nan 0.000 0.592 35 A N 1.057 123.881 122.820 0.007 0.000 2.409 35 A HA 0.510 4.830 4.320 -0.000 0.000 0.262 35 A C -1.807 175.752 177.584 -0.041 0.000 1.113 35 A CA -0.707 51.340 52.037 0.016 0.000 0.790 35 A CB 0.090 19.128 19.000 0.065 0.000 1.046 35 A HN 0.004 nan 8.150 nan 0.000 0.496 36 P HA 0.191 nan 4.420 nan 0.000 0.266 36 P C 0.901 178.136 177.300 -0.109 0.000 1.195 36 P CA 0.509 63.465 63.100 -0.240 0.000 0.768 36 P CB 0.850 32.180 31.700 -0.616 0.000 0.838 37 A N 3.724 126.509 122.820 -0.058 0.000 1.933 37 A HA -0.192 4.128 4.320 -0.000 0.000 0.218 37 A C 1.791 179.399 177.584 0.039 0.000 1.175 37 A CA 1.526 53.561 52.037 -0.003 0.000 0.628 37 A CB -0.809 18.182 19.000 -0.016 0.000 0.814 37 A HN 0.685 nan 8.150 nan 0.000 0.444 38 E N 0.658 120.879 120.200 0.034 0.000 2.358 38 E HA -0.127 4.223 4.350 -0.000 0.000 0.195 38 E C -0.072 176.709 176.600 0.302 0.000 1.010 38 E CA 0.187 56.629 56.400 0.069 0.000 0.856 38 E CB -0.846 28.812 29.700 -0.070 0.000 0.795 38 E HN 0.784 nan 8.360 nan 0.000 0.504 39 H N 1.184 120.384 119.070 0.217 0.000 2.929 39 H HA 0.066 4.622 4.556 -0.000 0.000 0.317 39 H C 0.881 176.363 175.328 0.256 0.000 1.031 39 H CA 0.662 56.897 56.048 0.312 0.000 1.466 39 H CB 1.033 30.944 29.762 0.249 0.000 1.482 39 H HN 0.243 nan 8.280 nan 0.000 0.561 40 T N -0.410 114.398 114.554 0.423 0.000 2.969 40 T HA 0.079 4.428 4.350 -0.000 0.000 0.250 40 T C 0.591 175.395 174.700 0.175 0.000 1.021 40 T CA 0.078 62.364 62.100 0.309 0.000 1.003 40 T CB 0.544 69.663 68.868 0.419 0.000 1.040 40 T HN 0.551 nan 8.240 nan 0.000 0.492 41 H N -0.049 119.139 119.070 0.197 0.000 2.747 41 H HA 0.627 5.182 4.556 -0.000 0.000 0.371 41 H C -1.503 173.927 175.328 0.170 0.000 1.161 41 H CA -0.972 55.178 56.048 0.170 0.000 1.167 41 H CB 2.481 32.337 29.762 0.156 0.000 1.732 41 H HN 0.037 nan 8.280 nan 0.000 0.544 42 L N 3.904 125.256 121.223 0.214 0.000 2.309 42 L HA 0.309 4.649 4.340 -0.000 0.000 0.282 42 L C -0.979 176.012 176.870 0.201 0.000 1.036 42 L CA -0.417 54.480 54.840 0.095 0.000 0.806 42 L CB 0.607 42.686 42.059 0.034 0.000 1.220 42 L HN 0.575 nan 8.230 nan 0.000 0.429 43 W N 2.665 123.986 121.300 0.036 0.000 3.118 43 W HA 0.667 5.327 4.660 -0.000 0.000 0.328 43 W C -1.763 174.744 176.519 -0.019 0.000 1.239 43 W CA -0.858 56.488 57.345 0.002 0.000 1.176 43 W CB 1.242 30.678 29.460 -0.041 0.000 1.433 43 W HN 0.392 nan 8.180 nan 0.000 0.562 44 T N 2.869 117.636 114.554 0.354 0.000 2.881 44 T HA 0.368 4.718 4.350 -0.000 0.000 0.291 44 T C -0.870 174.017 174.700 0.313 0.000 0.990 44 T CA -0.385 61.852 62.100 0.230 0.000 0.976 44 T CB 1.929 70.873 68.868 0.128 0.000 0.970 44 T HN 0.403 nan 8.240 nan 0.000 0.438 45 I N 5.056 125.728 120.570 0.169 0.000 2.385 45 I HA 0.754 4.924 4.170 -0.000 0.000 0.294 45 I C -1.082 174.933 176.117 -0.169 0.000 0.988 45 I CA -0.765 60.458 61.300 -0.128 0.000 1.265 45 I CB 0.261 38.035 38.000 -0.376 0.000 1.388 45 I HN 0.642 nan 8.210 nan 0.000 0.480 46 F N 5.645 125.542 119.950 -0.088 0.000 2.645 46 F HA 0.829 5.356 4.527 0.000 0.000 0.310 46 F C -1.802 174.199 175.800 0.336 0.000 1.102 46 F CA -1.097 56.984 58.000 0.135 0.000 0.952 46 F CB 1.144 40.200 39.000 0.093 0.000 1.326 46 F HN 0.101 nan 8.300 nan 0.000 0.456 47 V N 2.676 122.956 119.914 0.611 0.000 2.525 47 V HA 0.743 4.863 4.120 -0.000 0.000 0.299 47 V C -0.613 175.800 176.094 0.531 0.000 1.034 47 V CA -0.630 61.969 62.300 0.498 0.000 0.863 47 V CB 1.804 33.830 31.823 0.338 0.000 0.999 47 V HN 1.044 nan 8.190 nan 0.000 0.423 48 R N 3.014 123.811 120.500 0.494 0.000 2.810 48 R HA 0.888 5.228 4.340 -0.000 0.000 0.266 48 R C -0.144 176.340 176.300 0.307 0.000 1.061 48 R CA -0.733 55.591 56.100 0.373 0.000 0.943 48 R CB 1.702 32.175 30.300 0.288 0.000 1.237 48 R HN 0.720 nan 8.270 nan 0.000 0.459 49 G N 0.578 109.526 108.800 0.247 0.000 2.462 49 G HA2 0.539 4.499 3.960 -0.000 0.000 0.319 49 G HA3 0.539 4.499 3.960 -0.000 0.000 0.319 49 G C -2.413 172.550 174.900 0.105 0.000 1.171 49 G CA -1.827 43.413 45.100 0.233 0.000 0.920 49 G HN 0.466 nan 8.290 nan 0.000 0.499 50 P HA 0.132 nan 4.420 nan 0.000 0.268 50 P C -0.581 176.709 177.300 -0.016 0.000 1.205 50 P CA 0.204 63.248 63.100 -0.094 0.000 0.771 50 P CB 0.978 32.666 31.700 -0.020 0.000 0.858 51 Q N 0.893 120.658 119.800 -0.057 0.000 2.468 51 Q HA -0.261 4.079 4.340 -0.000 0.000 0.256 51 Q C 0.441 176.438 176.000 -0.006 0.000 0.984 51 Q CA 1.183 56.971 55.803 -0.024 0.000 1.110 51 Q CB -2.905 25.834 28.738 0.003 0.000 1.527 51 Q HN 0.616 nan 8.270 nan 0.000 0.535 52 N N -0.297 118.400 118.700 -0.005 0.000 2.693 52 N HA -0.229 4.511 4.740 -0.000 0.000 0.249 52 N C -0.540 175.004 175.510 0.057 0.000 1.119 52 N CA 1.606 54.667 53.050 0.018 0.000 0.717 52 N CB -0.305 38.171 38.487 -0.019 0.000 1.071 52 N HN 0.824 nan 8.380 nan 0.000 0.555 53 E N -0.701 119.550 120.200 0.085 0.000 2.418 53 E HA 0.079 4.429 4.350 -0.000 0.000 0.261 53 E C -0.028 176.678 176.600 0.177 0.000 1.070 53 E CA -0.392 56.079 56.400 0.117 0.000 0.931 53 E CB 0.468 30.246 29.700 0.131 0.000 0.954 53 E HN 0.345 nan 8.360 nan 0.000 0.439 54 D N 1.478 121.989 120.400 0.185 0.000 2.488 54 D HA -0.043 4.597 4.640 -0.000 0.000 0.238 54 D C 0.502 177.061 176.300 0.432 0.000 1.138 54 D CA 0.273 54.424 54.000 0.252 0.000 0.873 54 D CB 0.469 41.402 40.800 0.221 0.000 1.183 54 D HN 0.593 nan 8.370 nan 0.000 0.458 55 I N 0.147 120.931 120.570 0.357 0.000 4.240 55 I HA 0.169 4.339 4.170 -0.000 0.000 0.331 55 I C 1.255 177.328 176.117 -0.074 0.000 1.381 55 I CA -0.289 61.126 61.300 0.192 0.000 1.136 55 I CB 0.222 38.274 38.000 0.086 0.000 1.137 55 I HN 0.276 nan 8.210 nan 0.000 0.411 56 S N 1.110 116.946 115.700 0.226 0.000 2.515 56 S HA -0.169 4.301 4.470 -0.000 0.000 0.231 56 S C 1.995 176.695 174.600 0.167 0.000 0.987 56 S CA 0.719 59.052 58.200 0.221 0.000 0.936 56 S CB -0.981 62.384 63.200 0.276 0.000 0.766 56 S HN 0.764 nan 8.310 nan 0.000 0.528 57 Y N 1.539 121.944 120.300 0.175 0.000 2.352 57 Y HA 0.136 4.686 4.550 0.000 0.000 0.292 57 Y C 1.707 177.800 175.900 0.323 0.000 1.136 57 Y CA 0.674 58.904 58.100 0.217 0.000 1.227 57 Y CB -0.727 37.858 38.460 0.208 0.000 0.991 57 Y HN 0.435 nan 8.280 nan 0.000 0.545 58 F N -0.994 118.718 119.950 -0.397 0.000 2.784 58 F HA 0.499 5.026 4.527 -0.000 0.000 0.323 58 F C -0.233 175.668 175.800 0.168 0.000 1.085 58 F CA -1.065 56.888 58.000 -0.078 0.000 1.196 58 F CB 0.103 38.952 39.000 -0.251 0.000 1.053 58 F HN -0.168 nan 8.300 nan 0.000 0.578 59 I N 2.192 122.484 120.570 -0.465 0.000 2.354 59 I HA 0.289 4.459 4.170 -0.000 0.000 0.286 59 I C 0.817 176.787 176.117 -0.245 0.000 1.007 59 I CA -0.711 60.342 61.300 -0.413 0.000 1.167 59 I CB 1.833 39.380 38.000 -0.755 0.000 1.320 59 I HN -0.077 nan 8.210 nan 0.000 0.458 60 K N 6.619 126.935 120.400 -0.141 0.000 2.062 60 K HA 0.026 4.346 4.320 -0.000 0.000 0.205 60 K C 0.113 176.674 176.600 -0.065 0.000 1.051 60 K CA 1.536 57.799 56.287 -0.041 0.000 0.941 60 K CB 0.255 32.750 32.500 -0.007 0.000 0.719 60 K HN 0.664 nan 8.250 nan 0.000 0.440 61 K N -2.007 118.250 120.400 -0.240 0.000 2.575 61 K HA 0.444 4.764 4.320 -0.000 0.000 0.279 61 K C -1.529 174.801 176.600 -0.449 0.000 0.969 61 K CA -1.080 55.050 56.287 -0.261 0.000 0.868 61 K CB 1.965 34.350 32.500 -0.193 0.000 1.457 61 K HN -0.219 nan 8.250 nan 0.000 0.426 62 V N 1.450 121.108 119.914 -0.427 0.000 2.540 62 V HA 0.438 4.558 4.120 -0.000 0.000 0.302 62 V C -0.916 174.898 176.094 -0.467 0.000 1.035 62 V CA -0.862 61.138 62.300 -0.500 0.000 0.873 62 V CB 1.778 33.226 31.823 -0.625 0.000 0.992 62 V HN 0.593 nan 8.190 nan 0.000 0.428 63 V N 5.021 124.650 119.914 -0.475 0.000 2.384 63 V HA 0.513 4.633 4.120 -0.000 0.000 0.287 63 V C -0.755 175.036 176.094 -0.504 0.000 1.020 63 V CA -0.437 61.651 62.300 -0.354 0.000 0.850 63 V CB 1.451 33.207 31.823 -0.112 0.000 0.987 63 V HN 0.693 nan 8.190 nan 0.000 0.436 64 F N 3.576 123.504 119.950 -0.038 0.000 2.385 64 F HA 0.473 5.000 4.527 -0.000 0.000 0.360 64 F C 0.480 176.274 175.800 -0.010 0.000 1.122 64 F CA -0.544 57.429 58.000 -0.044 0.000 1.090 64 F CB 1.194 40.202 39.000 0.013 0.000 1.150 64 F HN 0.305 nan 8.300 nan 0.000 0.472 65 K N 5.513 125.982 120.400 0.115 0.000 2.267 65 K HA 0.478 4.798 4.320 -0.000 0.000 0.282 65 K C -0.728 175.973 176.600 0.168 0.000 1.078 65 K CA -0.263 56.083 56.287 0.099 0.000 0.903 65 K CB 0.458 32.977 32.500 0.031 0.000 1.111 65 K HN 0.664 nan 8.250 nan 0.000 0.475 66 L N 2.140 123.469 121.223 0.178 0.000 2.448 66 L HA 0.307 4.647 4.340 -0.000 0.000 0.258 66 L C 1.004 177.953 176.870 0.132 0.000 1.104 66 L CA -1.163 53.818 54.840 0.234 0.000 0.800 66 L CB 0.496 42.604 42.059 0.082 0.000 1.241 66 L HN 0.610 nan 8.230 nan 0.000 0.472 67 H N 2.070 121.023 119.070 -0.195 0.000 2.972 67 H HA -0.092 4.464 4.556 -0.000 0.000 0.343 67 H C 0.283 175.592 175.328 -0.031 0.000 1.054 67 H CA 0.463 56.347 56.048 -0.273 0.000 1.412 67 H CB 1.046 30.317 29.762 -0.819 0.000 1.385 67 H HN 0.735 nan 8.280 nan 0.000 0.600 68 D N 2.462 122.681 120.400 -0.302 0.000 2.378 68 D HA -0.137 4.503 4.640 -0.000 0.000 0.222 68 D C 1.264 177.584 176.300 0.034 0.000 0.980 68 D CA 1.068 55.009 54.000 -0.097 0.000 0.907 68 D CB -0.216 40.492 40.800 -0.153 0.000 0.899 68 D HN 0.605 nan 8.370 nan 0.000 0.527 69 T N -3.017 111.633 114.554 0.160 0.000 3.085 69 T HA -0.043 4.307 4.350 -0.000 0.000 0.263 69 T C 0.639 175.335 174.700 -0.007 0.000 1.127 69 T CA -0.010 62.156 62.100 0.110 0.000 1.103 69 T CB -0.643 68.307 68.868 0.136 0.000 0.921 69 T HN 0.045 nan 8.240 nan 0.000 0.510 70 Y N 3.304 123.645 120.300 0.069 0.000 2.316 70 Y HA 0.383 4.933 4.550 -0.000 0.000 0.331 70 Y C -2.078 173.863 175.900 0.068 0.000 1.083 70 Y CA -2.819 55.334 58.100 0.088 0.000 1.206 70 Y CB 0.721 39.245 38.460 0.107 0.000 1.195 70 Y HN 0.045 nan 8.280 nan 0.000 0.497 71 P HA -0.093 nan 4.420 nan 0.000 0.268 71 P C -0.719 176.662 177.300 0.136 0.000 1.204 71 P CA 0.049 63.225 63.100 0.127 0.000 0.768 71 P CB 0.497 32.253 31.700 0.095 0.000 0.842 72 N N 1.773 120.530 118.700 0.095 0.000 2.667 72 N HA -0.141 4.599 4.740 -0.000 0.000 0.263 72 N C -1.423 174.148 175.510 0.101 0.000 1.038 72 N CA 0.242 53.341 53.050 0.081 0.000 0.749 72 N CB -1.103 37.424 38.487 0.066 0.000 0.892 72 N HN 0.481 nan 8.380 nan 0.000 0.546 73 P HA -0.052 nan 4.420 nan 0.000 0.230 73 P C 0.417 177.777 177.300 0.100 0.000 1.158 73 P CA 0.594 63.770 63.100 0.126 0.000 0.769 73 P CB 0.415 32.182 31.700 0.111 0.000 0.807 74 V N 3.187 123.146 119.914 0.075 0.000 2.304 74 V HA 0.183 4.303 4.120 -0.000 0.000 0.262 74 V C 0.704 176.836 176.094 0.063 0.000 1.061 74 V CA -0.360 61.975 62.300 0.060 0.000 0.872 74 V CB 0.012 31.854 31.823 0.032 0.000 1.077 74 V HN 0.015 nan 8.190 nan 0.000 0.480 75 R N 2.850 123.409 120.500 0.099 0.000 2.215 75 R HA 0.382 4.722 4.340 -0.000 0.000 0.337 75 R C 0.051 176.412 176.300 0.101 0.000 1.010 75 R CA -0.103 56.068 56.100 0.118 0.000 0.871 75 R CB 1.523 31.930 30.300 0.177 0.000 1.134 75 R HN 0.536 nan 8.270 nan 0.000 0.477 76 S N 4.461 120.185 115.700 0.040 0.000 2.422 76 S HA 0.396 4.866 4.470 -0.000 0.000 0.298 76 S C 0.086 174.705 174.600 0.032 0.000 1.118 76 S CA -0.703 57.486 58.200 -0.019 0.000 1.083 76 S CB 0.185 63.339 63.200 -0.077 0.000 0.971 76 S HN 0.356 nan 8.310 nan 0.000 0.478 77 I N 5.291 125.900 120.570 0.065 0.000 2.330 77 I HA 0.328 4.497 4.170 -0.000 0.000 0.286 77 I C 0.734 176.972 176.117 0.202 0.000 1.025 77 I CA -0.095 61.303 61.300 0.164 0.000 1.197 77 I CB 0.974 39.167 38.000 0.322 0.000 1.358 77 I HN 0.772 nan 8.210 nan 0.000 0.467 78 E N 4.093 124.367 120.200 0.124 0.000 2.481 78 E HA 0.441 4.791 4.350 -0.000 0.000 0.198 78 E C 0.272 176.960 176.600 0.146 0.000 1.027 78 E CA -0.053 56.414 56.400 0.112 0.000 0.900 78 E CB 1.111 30.820 29.700 0.014 0.000 0.993 78 E HN 0.684 nan 8.360 nan 0.000 0.482 79 A N 2.294 125.154 122.820 0.068 0.000 2.574 79 A HA 0.502 4.822 4.320 -0.000 0.000 0.297 79 A C -2.794 174.457 177.584 -0.555 0.000 1.062 79 A CA -1.506 50.458 52.037 -0.121 0.000 0.686 79 A CB 1.275 20.228 19.000 -0.079 0.000 1.285 79 A HN -0.176 nan 8.150 nan 0.000 0.403 80 P HA 0.316 nan 4.420 nan 0.000 0.272 80 P C -2.444 174.608 177.300 -0.414 0.000 1.223 80 P CA -0.595 61.922 63.100 -0.972 0.000 0.784 80 P CB -0.436 30.891 31.700 -0.621 0.000 0.923 81 P HA 0.209 nan 4.420 nan 0.000 0.276 81 P C -0.711 176.445 177.300 -0.240 0.000 1.230 81 P CA -0.106 62.840 63.100 -0.256 0.000 0.776 81 P CB 0.152 31.799 31.700 -0.088 0.000 0.888 82 F N 2.490 122.527 119.950 0.144 0.000 2.652 82 F HA 0.205 4.732 4.527 -0.000 0.000 0.352 82 F C 1.304 177.345 175.800 0.401 0.000 1.259 82 F CA -0.054 58.080 58.000 0.223 0.000 1.249 82 F CB -0.300 38.788 39.000 0.146 0.000 1.628 82 F HN 0.359 nan 8.300 nan 0.000 0.654 83 E N 1.596 122.049 120.200 0.421 0.000 2.433 83 E HA 0.775 5.125 4.350 -0.000 0.000 0.278 83 E C -1.658 174.990 176.600 0.082 0.000 0.976 83 E CA -1.417 55.121 56.400 0.230 0.000 0.793 83 E CB 2.408 32.205 29.700 0.161 0.000 1.311 83 E HN 0.199 nan 8.360 nan 0.000 0.460 84 L N -1.845 119.296 121.223 -0.137 0.000 2.434 84 L HA 0.741 5.081 4.340 -0.000 0.000 0.260 84 L C -1.038 175.722 176.870 -0.183 0.000 0.983 84 L CA -0.350 54.417 54.840 -0.122 0.000 0.820 84 L CB 2.278 44.277 42.059 -0.100 0.000 1.361 84 L HN 0.539 nan 8.230 nan 0.000 0.410 85 T N 1.175 115.605 114.554 -0.207 0.000 2.823 85 T HA 0.787 5.137 4.350 -0.000 0.000 0.279 85 T C -0.756 173.655 174.700 -0.482 0.000 0.998 85 T CA -0.235 61.683 62.100 -0.302 0.000 0.994 85 T CB 1.614 70.379 68.868 -0.171 0.000 0.960 85 T HN 0.830 nan 8.240 nan 0.000 0.448 86 E N 0.989 120.672 120.200 -0.861 0.000 2.445 86 E HA 0.570 4.920 4.350 -0.000 0.000 0.279 86 E C -0.930 175.149 176.600 -0.868 0.000 1.018 86 E CA -0.695 55.158 56.400 -0.912 0.000 0.816 86 E CB 1.534 30.452 29.700 -1.305 0.000 1.356 86 E HN 0.679 nan 8.360 nan 0.000 0.462 87 T N -1.022 113.354 114.554 -0.297 0.000 2.945 87 T HA 0.933 5.283 4.350 -0.000 0.000 0.286 87 T C 0.315 175.056 174.700 0.069 0.000 1.025 87 T CA -0.166 61.929 62.100 -0.009 0.000 1.039 87 T CB 1.551 70.580 68.868 0.268 0.000 1.068 87 T HN 0.679 nan 8.240 nan 0.000 0.497 88 G N -0.063 108.737 108.800 0.001 0.000 2.523 88 G HA2 0.451 4.411 3.960 -0.000 0.000 0.291 88 G HA3 0.451 4.411 3.960 -0.000 0.000 0.291 88 G C -0.375 174.539 174.900 0.025 0.000 1.450 88 G CA -0.446 44.481 45.100 -0.288 0.000 0.790 88 G HN 0.932 nan 8.290 nan 0.000 0.496 89 W N -0.255 121.036 121.300 -0.015 0.000 2.873 89 W HA 0.454 5.114 4.660 -0.000 0.000 0.282 89 W C 0.227 176.801 176.519 0.092 0.000 1.118 89 W CA 0.329 57.751 57.345 0.127 0.000 1.480 89 W CB 0.647 30.209 29.460 0.169 0.000 0.954 89 W HN 0.866 nan 8.180 nan 0.000 0.591 90 G N 1.952 110.384 108.800 -0.613 0.000 2.482 90 G HA2 0.442 4.401 3.960 -0.000 0.000 0.317 90 G HA3 0.442 4.401 3.960 -0.000 0.000 0.317 90 G C -1.157 173.542 174.900 -0.335 0.000 1.241 90 G CA -0.717 44.007 45.100 -0.627 0.000 0.967 90 G HN 0.024 nan 8.290 nan 0.000 0.482 91 E N 0.234 120.288 120.200 -0.243 0.000 2.289 91 E HA 0.448 4.798 4.350 -0.000 0.000 0.278 91 E C -0.811 175.691 176.600 -0.163 0.000 1.032 91 E CA 0.022 56.246 56.400 -0.293 0.000 0.854 91 E CB 1.094 30.665 29.700 -0.216 0.000 1.046 91 E HN 0.437 nan 8.360 nan 0.000 0.409 92 F N -0.836 118.923 119.950 -0.318 0.000 2.662 92 F HA 0.406 4.933 4.527 -0.000 0.000 0.312 92 F C -0.751 174.949 175.800 -0.165 0.000 1.113 92 F CA -1.438 56.437 58.000 -0.208 0.000 0.951 92 F CB 0.995 39.882 39.000 -0.189 0.000 1.344 92 F HN 0.089 nan 8.300 nan 0.000 0.462 93 D N 2.085 122.568 120.400 0.140 0.000 2.345 93 D HA 0.396 5.036 4.640 -0.000 0.000 0.247 93 D C -0.419 175.985 176.300 0.174 0.000 1.108 93 D CA 0.508 54.553 54.000 0.074 0.000 0.894 93 D CB 1.963 42.835 40.800 0.120 0.000 1.203 93 D HN 0.453 nan 8.370 nan 0.000 0.430 94 I N 2.020 122.626 120.570 0.059 0.000 2.406 94 I HA 0.096 4.266 4.170 -0.000 0.000 0.290 94 I C 0.537 176.696 176.117 0.070 0.000 0.999 94 I CA -0.641 60.719 61.300 0.100 0.000 1.124 94 I CB 1.634 39.638 38.000 0.007 0.000 1.289 94 I HN 0.171 nan 8.210 nan 0.000 0.441 95 N N 7.994 126.699 118.700 0.009 0.000 2.406 95 N HA 0.297 5.037 4.740 -0.000 0.000 0.251 95 N C -0.851 174.417 175.510 -0.404 0.000 1.069 95 N CA -0.363 52.483 53.050 -0.340 0.000 0.947 95 N CB 0.677 39.010 38.487 -0.257 0.000 1.111 95 N HN 0.500 nan 8.380 nan 0.000 0.497 96 I N 3.297 123.454 120.570 -0.689 0.000 2.325 96 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 96 I C 0.186 175.748 176.117 -0.925 0.000 1.019 96 I CA -0.342 60.447 61.300 -0.851 0.000 1.302 96 I CB 0.863 38.138 38.000 -1.209 0.000 1.401 96 I HN 0.254 nan 8.210 nan 0.000 0.485 97 K N 5.615 125.635 120.400 -0.634 0.000 2.293 97 K HA 0.514 4.834 4.320 -0.000 0.000 0.267 97 K C -1.033 175.297 176.600 -0.450 0.000 1.010 97 K CA -0.523 55.473 56.287 -0.485 0.000 0.875 97 K CB 1.998 34.341 32.500 -0.263 0.000 1.106 97 K HN 0.319 nan 8.250 nan 0.000 0.450 98 V N 4.890 124.512 119.914 -0.486 0.000 2.350 98 V HA 0.230 4.350 4.120 -0.000 0.000 0.276 98 V C -1.006 174.630 176.094 -0.763 0.000 1.028 98 V CA -0.754 61.218 62.300 -0.547 0.000 0.860 98 V CB 0.278 31.811 31.823 -0.484 0.000 0.990 98 V HN 0.569 nan 8.190 nan 0.000 0.453 99 Y N 4.939 124.862 120.300 -0.629 0.000 2.353 99 Y HA 0.541 5.091 4.550 -0.000 0.000 0.340 99 Y C 0.181 175.784 175.900 -0.496 0.000 0.972 99 Y CA -0.843 56.968 58.100 -0.482 0.000 1.157 99 Y CB 0.690 38.975 38.460 -0.292 0.000 1.157 99 Y HN 0.504 nan 8.280 nan 0.000 0.495 100 F N 1.335 121.277 119.950 -0.013 0.000 2.406 100 F HA 0.326 4.853 4.527 -0.000 0.000 0.327 100 F C 0.527 176.291 175.800 -0.060 0.000 1.153 100 F CA -0.897 57.080 58.000 -0.039 0.000 1.218 100 F CB 0.375 39.351 39.000 -0.040 0.000 1.215 100 F HN 0.074 nan 8.300 nan 0.000 0.570 101 V N 1.906 121.911 119.914 0.152 0.000 2.901 101 V HA -0.125 3.995 4.120 -0.000 0.000 0.307 101 V C 1.269 177.371 176.094 0.013 0.000 1.084 101 V CA 0.102 62.453 62.300 0.084 0.000 1.184 101 V CB 0.715 32.625 31.823 0.145 0.000 0.941 101 V HN 0.945 nan 8.190 nan 0.000 0.493 102 E N 1.875 122.089 120.200 0.024 0.000 2.209 102 E HA -0.283 4.067 4.350 -0.000 0.000 0.196 102 E C 1.428 178.010 176.600 -0.030 0.000 0.993 102 E CA 1.704 58.106 56.400 0.002 0.000 0.819 102 E CB -0.124 29.588 29.700 0.019 0.000 0.745 102 E HN 0.817 nan 8.360 nan 0.000 0.477 103 E N 1.170 121.363 120.200 -0.012 0.000 2.153 103 E HA -0.125 4.225 4.350 -0.000 0.000 0.194 103 E C 2.031 178.554 176.600 -0.129 0.000 0.988 103 E CA 1.336 57.738 56.400 0.003 0.000 0.811 103 E CB -0.252 29.520 29.700 0.120 0.000 0.746 103 E HN 0.479 nan 8.360 nan 0.000 0.466 104 A N 0.807 123.350 122.820 -0.462 0.000 1.978 104 A HA -0.227 4.093 4.320 -0.000 0.000 0.220 104 A C 0.724 178.064 177.584 -0.407 0.000 1.170 104 A CA 1.289 52.722 52.037 -1.006 0.000 0.636 104 A CB -0.614 17.456 19.000 -1.551 0.000 0.810 104 A HN 0.450 nan 8.150 nan 0.000 0.448 105 N N -0.425 118.153 118.700 -0.203 0.000 2.740 105 N HA -0.123 4.617 4.740 -0.000 0.000 0.248 105 N C -1.039 174.429 175.510 -0.069 0.000 1.062 105 N CA 0.729 53.725 53.050 -0.089 0.000 0.704 105 N CB -0.416 38.041 38.487 -0.051 0.000 0.968 105 N HN 0.558 nan 8.380 nan 0.000 0.547 106 E N 0.682 120.847 120.200 -0.058 0.000 2.207 106 E HA 0.270 4.620 4.350 -0.000 0.000 0.270 106 E C 0.194 176.828 176.600 0.056 0.000 0.927 106 E CA -0.622 55.790 56.400 0.021 0.000 0.799 106 E CB 1.570 31.320 29.700 0.084 0.000 1.172 106 E HN 0.178 nan 8.360 nan 0.000 0.404 107 K N 0.582 121.006 120.400 0.040 0.000 2.286 107 K HA 0.098 4.418 4.320 -0.000 0.000 0.256 107 K C -0.248 176.330 176.600 -0.037 0.000 0.999 107 K CA -0.359 55.924 56.287 -0.006 0.000 0.908 107 K CB 0.573 33.067 32.500 -0.011 0.000 0.981 107 K HN 0.180 nan 8.250 nan 0.000 0.500 108 V N 3.495 123.287 119.914 -0.204 0.000 2.655 108 V HA -0.034 4.086 4.120 -0.000 0.000 0.300 108 V C 0.146 176.091 176.094 -0.248 0.000 1.044 108 V CA -0.245 61.792 62.300 -0.439 0.000 1.095 108 V CB 0.667 32.048 31.823 -0.738 0.000 0.952 108 V HN 0.502 nan 8.190 nan 0.000 0.485 109 L N 6.289 127.365 121.223 -0.245 0.000 2.283 109 L HA 0.371 4.711 4.340 -0.000 0.000 0.287 109 L C 0.183 176.982 176.870 -0.117 0.000 1.073 109 L CA 0.461 55.253 54.840 -0.080 0.000 0.822 109 L CB 0.064 42.157 42.059 0.057 0.000 1.186 109 L HN 0.614 nan 8.230 nan 0.000 0.436 110 N N 6.268 124.911 118.700 -0.096 0.000 2.426 110 N HA 0.510 5.250 4.740 -0.000 0.000 0.275 110 N C -0.880 174.597 175.510 -0.055 0.000 1.019 110 N CA -0.034 52.897 53.050 -0.197 0.000 0.941 110 N CB 1.300 39.660 38.487 -0.212 0.000 1.123 110 N HN 0.575 nan 8.380 nan 0.000 0.486 111 F N 0.203 119.866 119.950 -0.479 0.000 2.824 111 F HA 0.641 5.168 4.527 -0.000 0.000 0.330 111 F C -1.527 173.900 175.800 -0.622 0.000 1.175 111 F CA -1.121 56.627 58.000 -0.420 0.000 0.974 111 F CB 1.199 40.008 39.000 -0.319 0.000 1.430 111 F HN 0.170 nan 8.300 nan 0.000 0.507 112 Y N -1.008 119.314 120.300 0.037 0.000 2.553 112 Y HA 0.573 5.123 4.550 -0.000 0.000 0.347 112 Y C -1.175 174.789 175.900 0.107 0.000 1.019 112 Y CA -0.927 57.166 58.100 -0.011 0.000 1.032 112 Y CB 2.094 40.550 38.460 -0.007 0.000 1.284 112 Y HN 0.825 nan 8.280 nan 0.000 0.466 113 H N 0.759 119.897 119.070 0.113 0.000 3.096 113 H HA 0.464 5.019 4.556 -0.000 0.000 0.335 113 H C -1.306 174.005 175.328 -0.030 0.000 0.990 113 H CA -1.076 55.016 56.048 0.074 0.000 1.393 113 H CB 1.005 30.821 29.762 0.090 0.000 1.742 113 H HN 0.578 nan 8.280 nan 0.000 0.501 114 R N 4.149 124.355 120.500 -0.490 0.000 2.351 114 R HA 0.185 4.525 4.340 -0.000 0.000 0.318 114 R C -0.850 175.013 176.300 -0.729 0.000 1.055 114 R CA -0.519 55.296 56.100 -0.475 0.000 0.968 114 R CB -0.354 29.768 30.300 -0.297 0.000 0.974 114 R HN 0.596 nan 8.270 nan 0.000 0.439 115 L N 4.954 125.792 121.223 -0.642 0.000 2.534 115 L HA 0.170 4.510 4.340 -0.000 0.000 0.271 115 L C -0.323 176.236 176.870 -0.518 0.000 1.178 115 L CA 0.801 55.242 54.840 -0.665 0.000 0.907 115 L CB 0.222 41.574 42.059 -1.179 0.000 1.164 115 L HN 0.520 nan 8.230 nan 0.000 0.482 116 R N 5.937 126.223 120.500 -0.358 0.000 2.393 116 R HA 0.381 4.721 4.340 -0.000 0.000 0.310 116 R C 0.209 176.324 176.300 -0.307 0.000 0.968 116 R CA -0.403 55.531 56.100 -0.278 0.000 0.867 116 R CB 1.371 31.578 30.300 -0.155 0.000 1.124 116 R HN 0.797 nan 8.270 nan 0.000 0.450 117 L N 1.475 122.422 121.223 -0.460 0.000 2.577 117 L HA 0.249 4.589 4.340 -0.000 0.000 0.225 117 L C 0.377 176.912 176.870 -0.557 0.000 1.053 117 L CA 0.159 54.605 54.840 -0.656 0.000 0.866 117 L CB 0.113 41.446 42.059 -1.211 0.000 1.132 117 L HN 0.400 nan 8.230 nan 0.000 0.486 118 H N 0.574 119.570 119.070 -0.124 0.000 2.479 118 H HA 0.394 4.950 4.556 -0.000 0.000 0.335 118 H C -1.932 173.394 175.328 -0.004 0.000 1.142 118 H CA -2.130 53.903 56.048 -0.024 0.000 1.234 118 H CB 0.482 30.229 29.762 -0.025 0.000 1.503 118 H HN -0.159 nan 8.280 nan 0.000 0.510 145 V N 1.889 121.844 119.914 0.068 0.000 2.555 145 V HA 0.612 4.732 4.120 -0.000 0.000 0.302 145 V C -0.414 175.708 176.094 0.047 0.000 1.038 145 V CA -0.484 61.845 62.300 0.050 0.000 0.887 145 V CB 1.762 33.610 31.823 0.042 0.000 0.991 145 V HN 0.713 nan 8.190 nan 0.000 0.434 146 S N 2.246 117.965 115.700 0.032 0.000 2.541 146 S HA 0.697 5.167 4.470 -0.000 0.000 0.280 146 S C -0.711 173.893 174.600 0.006 0.000 1.112 146 S CA -0.682 57.544 58.200 0.044 0.000 0.925 146 S CB 1.956 65.193 63.200 0.063 0.000 1.067 146 S HN 0.681 nan 8.310 nan 0.000 0.479 147 S N 2.016 117.732 115.700 0.026 0.000 2.667 147 S HA 0.645 5.115 4.470 -0.000 0.000 0.304 147 S C -1.150 173.414 174.600 -0.061 0.000 1.135 147 S CA -0.451 57.738 58.200 -0.018 0.000 1.125 147 S CB -0.074 63.175 63.200 0.082 0.000 0.996 147 S HN 0.769 nan 8.310 nan 0.000 0.474 148 V N 5.988 125.737 119.914 -0.275 0.000 2.638 148 V HA 0.542 4.662 4.120 -0.000 0.000 0.306 148 V C -1.447 174.343 176.094 -0.505 0.000 1.052 148 V CA -0.758 61.380 62.300 -0.270 0.000 0.885 148 V CB 1.497 33.312 31.823 -0.013 0.000 0.999 148 V HN 0.825 nan 8.190 nan 0.000 0.424 149 Y N 3.805 123.902 120.300 -0.338 0.000 2.393 149 Y HA 0.599 5.149 4.550 -0.000 0.000 0.341 149 Y C -0.453 175.327 175.900 -0.199 0.000 0.988 149 Y CA -0.818 57.070 58.100 -0.353 0.000 1.078 149 Y CB 1.948 40.017 38.460 -0.652 0.000 1.203 149 Y HN 0.601 nan 8.280 nan 0.000 0.453 150 F N 5.034 124.959 119.950 -0.042 0.000 2.310 150 F HA 0.434 4.961 4.527 -0.000 0.000 0.365 150 F C -0.750 175.082 175.800 0.053 0.000 1.080 150 F CA -1.415 56.596 58.000 0.018 0.000 1.187 150 F CB -0.337 38.680 39.000 0.028 0.000 1.465 150 F HN 0.591 nan 8.300 nan 0.000 0.496 151 D N 2.115 122.664 120.400 0.248 0.000 2.624 151 D HA 0.311 4.951 4.640 -0.000 0.000 0.257 151 D C -0.987 175.348 176.300 0.058 0.000 1.167 151 D CA -0.353 53.699 54.000 0.086 0.000 1.086 151 D CB 1.105 42.001 40.800 0.160 0.000 1.210 151 D HN 0.424 nan 8.370 nan 0.000 0.631 152 E N 0.271 120.479 120.200 0.012 0.000 2.263 152 E HA 0.387 4.737 4.350 -0.000 0.000 0.268 152 E C -1.073 175.487 176.600 -0.066 0.000 0.884 152 E CA -0.451 55.938 56.400 -0.018 0.000 0.766 152 E CB 1.476 31.136 29.700 -0.067 0.000 1.196 152 E HN 0.241 nan 8.360 nan 0.000 0.416 153 I N 4.308 124.830 120.570 -0.081 0.000 2.301 153 I HA 0.191 4.361 4.170 -0.000 0.000 0.292 153 I C -0.352 175.531 176.117 -0.390 0.000 1.046 153 I CA -0.737 60.406 61.300 -0.261 0.000 1.282 153 I CB 1.140 38.983 38.000 -0.261 0.000 1.409 153 I HN 0.218 nan 8.210 nan 0.000 0.484 154 V N 7.580 127.279 119.914 -0.358 0.000 2.385 154 V HA 0.238 4.358 4.120 -0.000 0.000 0.269 154 V C -0.156 175.714 176.094 -0.373 0.000 1.043 154 V CA -0.318 61.825 62.300 -0.262 0.000 0.906 154 V CB 0.509 32.254 31.823 -0.130 0.000 0.995 154 V HN 0.359 nan 8.190 nan 0.000 0.467 155 F N 3.978 123.891 119.950 -0.063 0.000 2.404 155 F HA 0.342 4.869 4.527 -0.000 0.000 0.358 155 F C 0.828 176.621 175.800 -0.011 0.000 1.120 155 F CA -0.137 57.836 58.000 -0.045 0.000 1.144 155 F CB 0.608 39.598 39.000 -0.016 0.000 1.133 155 F HN 0.456 nan 8.300 nan 0.000 0.495 156 N N 3.493 122.271 118.700 0.130 0.000 2.455 156 N HA 0.071 4.811 4.740 -0.000 0.000 0.280 156 N C -0.404 175.164 175.510 0.096 0.000 1.055 156 N CA -0.054 53.045 53.050 0.082 0.000 0.961 156 N CB 0.626 39.133 38.487 0.033 0.000 1.121 156 N HN 0.754 nan 8.380 nan 0.000 0.476 157 E N 0.424 120.669 120.200 0.075 0.000 2.210 157 E HA -0.153 4.197 4.350 -0.000 0.000 0.201 157 E C -2.152 174.502 176.600 0.090 0.000 1.339 157 E CA -0.074 56.361 56.400 0.059 0.000 0.699 157 E CB -0.852 28.870 29.700 0.036 0.000 1.126 157 E HN 0.555 nan 8.360 nan 0.000 0.355 158 P HA 0.006 nan 4.420 nan 0.000 0.275 158 P C -0.225 177.157 177.300 0.137 0.000 1.228 158 P CA -0.149 63.066 63.100 0.193 0.000 0.786 158 P CB 0.548 32.386 31.700 0.231 0.000 0.927 159 N N -0.201 118.592 118.700 0.155 0.000 2.424 159 N HA -0.016 4.724 4.740 -0.000 0.000 0.257 159 N C 1.018 176.605 175.510 0.129 0.000 1.250 159 N CA -0.346 52.766 53.050 0.104 0.000 0.946 159 N CB 0.383 38.922 38.487 0.085 0.000 1.175 159 N HN 0.487 nan 8.380 nan 0.000 0.477 160 E N -0.504 119.737 120.200 0.070 0.000 2.085 160 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 160 E C 0.871 177.561 176.600 0.149 0.000 0.994 160 E CA 1.195 57.639 56.400 0.072 0.000 0.801 160 E CB 0.091 29.803 29.700 0.020 0.000 0.743 160 E HN 0.587 nan 8.360 nan 0.000 0.453 161 E N -0.009 120.272 120.200 0.135 0.000 2.072 161 E HA -0.169 4.181 4.350 -0.000 0.000 0.191 161 E C 1.803 178.520 176.600 0.194 0.000 0.985 161 E CA 0.681 57.166 56.400 0.142 0.000 0.801 161 E CB -0.428 29.341 29.700 0.116 0.000 0.750 161 E HN 0.312 nan 8.360 nan 0.000 0.452 162 F N 0.612 120.582 119.950 0.034 0.000 2.259 162 F HA -0.079 4.448 4.527 0.000 0.000 0.298 162 F C 2.058 177.842 175.800 -0.026 0.000 1.088 162 F CA 0.358 58.344 58.000 -0.023 0.000 1.358 162 F CB -0.420 38.526 39.000 -0.089 0.000 1.040 162 F HN -0.056 nan 8.300 nan 0.000 0.505 163 F N 1.347 121.193 119.950 -0.173 0.000 2.126 163 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 163 F C 2.544 178.225 175.800 -0.197 0.000 1.096 163 F CA 2.274 60.127 58.000 -0.246 0.000 1.255 163 F CB -0.560 38.370 39.000 -0.116 0.000 0.997 163 F HN -0.060 nan 8.300 nan 0.000 0.479 164 K N 0.530 120.939 120.400 0.014 0.000 2.057 164 K HA -0.194 4.126 4.320 -0.000 0.000 0.207 164 K C 2.137 178.666 176.600 -0.118 0.000 1.049 164 K CA 2.088 58.353 56.287 -0.038 0.000 0.931 164 K CB -0.385 32.151 32.500 0.060 0.000 0.714 164 K HN 0.381 nan 8.250 nan 0.000 0.440 165 I N 1.220 121.741 120.570 -0.081 0.000 2.179 165 I HA -0.250 3.920 4.170 -0.000 0.000 0.242 165 I C 1.160 177.240 176.117 -0.062 0.000 1.088 165 I CA 0.236 61.535 61.300 -0.003 0.000 1.357 165 I CB -0.239 37.837 38.000 0.126 0.000 1.051 165 I HN 0.116 nan 8.210 nan 0.000 0.409 169 R N 0.000 120.244 120.500 -0.427 0.000 2.786 169 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 169 R CA 0.000 55.707 56.100 -0.654 0.000 0.921 169 R CB 0.000 30.123 30.300 -0.295 0.000 0.687 169 R HN 0.000 nan 8.270 nan 0.000 0.535