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 2wrk_1_K DATA FIRST_RESID 11 DATA SEQUENCE KRQVASGRAY IHASYNNTIV TITDPDGNPI TWSSGGVIGY KGSRKGTPYA DATA SEQUENCE AQLAALDAAK KAMAYGMQSV DVIVRGTGAG REQAIRALQA SGLQVKSIVD DATA SEQUENCE DTPVPHNGCR PKKKFRKAS 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 11 K HA 0.000 nan 4.320 nan 0.000 0.191 11 K C 0.000 176.602 176.600 0.003 0.000 0.988 11 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 11 K CB 0.000 32.515 32.500 0.025 0.000 1.064 12 R N 2.124 122.653 120.500 0.047 0.000 2.697 12 R HA -0.015 4.325 4.340 0.000 0.000 0.265 12 R C -0.966 175.384 176.300 0.084 0.000 1.009 12 R CA 1.151 57.285 56.100 0.057 0.000 1.099 12 R CB 0.335 30.676 30.300 0.068 0.000 0.965 12 R HN 0.306 nan 8.270 nan 0.000 0.428 13 Q N 2.339 122.177 119.800 0.063 0.000 2.313 13 Q HA 0.331 4.671 4.340 0.000 0.000 0.255 13 Q C -1.636 174.398 176.000 0.057 0.000 0.944 13 Q CA -0.765 55.085 55.803 0.078 0.000 0.881 13 Q CB 2.451 31.207 28.738 0.031 0.000 1.375 13 Q HN 0.531 nan 8.270 nan 0.000 0.422 14 V N -1.640 118.314 119.914 0.066 0.000 2.962 14 V HA 0.929 5.049 4.120 0.000 0.000 0.313 14 V C -0.020 176.100 176.094 0.044 0.000 1.099 14 V CA -0.416 61.911 62.300 0.044 0.000 0.971 14 V CB 1.736 33.582 31.823 0.038 0.000 1.028 14 V HN 0.827 nan 8.190 nan 0.000 0.430 15 A N 1.901 124.738 122.820 0.029 0.000 2.308 15 A HA 0.479 4.799 4.320 0.000 0.000 0.217 15 A C 1.172 178.765 177.584 0.014 0.000 1.216 15 A CA 0.717 52.768 52.037 0.024 0.000 0.864 15 A CB -0.081 18.930 19.000 0.017 0.000 0.902 15 A HN 1.097 nan 8.150 nan 0.000 0.499 16 S N -0.035 115.672 115.700 0.012 0.000 2.520 16 S HA 0.615 5.085 4.470 0.000 0.000 0.324 16 S C 0.155 174.755 174.600 -0.001 0.000 1.069 16 S CA 0.089 58.290 58.200 0.002 0.000 1.121 16 S CB 0.299 63.499 63.200 0.001 0.000 0.971 16 S HN 0.684 nan 8.310 nan 0.000 0.463 17 G N 3.409 112.202 108.800 -0.011 0.000 3.086 17 G HA2 0.654 4.614 3.960 0.000 0.000 0.282 17 G HA3 0.654 4.614 3.960 0.000 0.000 0.282 17 G C -1.390 173.477 174.900 -0.054 0.000 1.343 17 G CA -0.858 44.230 45.100 -0.019 0.000 0.895 17 G HN 0.624 nan 8.290 nan 0.000 0.557 18 R N -1.016 119.437 120.500 -0.079 0.000 2.740 18 R HA 0.680 5.020 4.340 0.000 0.000 0.282 18 R C -1.041 175.156 176.300 -0.171 0.000 0.969 18 R CA -0.749 55.244 56.100 -0.178 0.000 0.918 18 R CB 2.413 32.529 30.300 -0.306 0.000 1.175 18 R HN 0.619 nan 8.270 nan 0.000 0.464 19 A N 2.738 125.432 122.820 -0.210 0.000 2.323 19 A HA 0.431 4.751 4.320 0.000 0.000 0.305 19 A C -1.385 176.119 177.584 -0.132 0.000 1.275 19 A CA -0.501 51.472 52.037 -0.105 0.000 0.804 19 A CB 0.337 19.305 19.000 -0.054 0.000 1.152 19 A HN 0.694 nan 8.150 nan 0.000 0.487 20 Y N 2.190 122.512 120.300 0.036 0.000 2.350 20 Y HA 0.448 4.998 4.550 0.000 0.000 0.340 20 Y C -0.053 175.882 175.900 0.060 0.000 1.006 20 Y CA -0.248 57.877 58.100 0.042 0.000 1.166 20 Y CB 1.238 39.726 38.460 0.048 0.000 1.168 20 Y HN 0.517 nan 8.280 nan 0.000 0.502 21 I N 3.355 124.057 120.570 0.219 0.000 2.339 21 I HA 0.146 4.316 4.170 0.000 0.000 0.290 21 I C -0.395 175.831 176.117 0.182 0.000 0.994 21 I CA -0.632 60.765 61.300 0.162 0.000 1.191 21 I CB 0.952 39.007 38.000 0.090 0.000 1.343 21 I HN 0.562 nan 8.210 nan 0.000 0.458 22 H N 5.778 124.891 119.070 0.071 0.000 2.645 22 H HA 0.744 5.300 4.556 0.000 0.000 0.257 22 H C -0.761 174.586 175.328 0.032 0.000 1.269 22 H CA -0.710 55.365 56.048 0.044 0.000 1.409 22 H CB 0.625 30.403 29.762 0.026 0.000 1.434 22 H HN 0.735 nan 8.280 nan 0.000 0.505 23 A N 3.686 126.622 122.820 0.193 0.000 2.269 23 A HA 0.450 4.770 4.320 0.000 0.000 0.302 23 A C 0.119 177.771 177.584 0.114 0.000 1.266 23 A CA -0.231 51.880 52.037 0.123 0.000 0.894 23 A CB 0.256 19.268 19.000 0.020 0.000 1.147 23 A HN 0.724 nan 8.150 nan 0.000 0.537 24 S N 1.763 117.552 115.700 0.149 0.000 2.753 24 S HA 0.565 5.035 4.470 0.000 0.000 0.302 24 S C 0.289 174.913 174.600 0.041 0.000 1.104 24 S CA -0.345 57.952 58.200 0.162 0.000 0.968 24 S CB 0.161 63.514 63.200 0.255 0.000 1.278 24 S HN 0.498 nan 8.310 nan 0.000 0.549 25 Y N 0.547 120.893 120.300 0.076 0.000 2.523 25 Y HA 0.343 4.893 4.550 0.000 0.000 0.279 25 Y C 1.634 177.564 175.900 0.050 0.000 1.139 25 Y CA 0.169 58.298 58.100 0.049 0.000 1.296 25 Y CB 0.008 38.484 38.460 0.027 0.000 1.045 25 Y HN 0.526 nan 8.280 nan 0.000 0.538 26 N N 0.024 118.833 118.700 0.181 0.000 2.177 26 N HA 0.097 4.837 4.740 0.000 0.000 0.218 26 N C -0.780 174.781 175.510 0.085 0.000 1.182 26 N CA 0.199 53.321 53.050 0.120 0.000 0.882 26 N CB 0.465 39.019 38.487 0.111 0.000 1.052 26 N HN 0.260 nan 8.380 nan 0.000 0.519 27 N N -1.111 117.635 118.700 0.078 0.000 4.454 27 N HA 0.048 4.788 4.740 0.000 0.000 0.201 27 N C -2.010 173.537 175.510 0.062 0.000 1.131 27 N CA -0.155 52.934 53.050 0.065 0.000 0.964 27 N CB 0.645 39.164 38.487 0.054 0.000 1.579 27 N HN -0.275 nan 8.380 nan 0.000 0.573 28 T N 2.684 117.276 114.554 0.064 0.000 2.823 28 T HA 0.691 5.041 4.350 0.000 0.000 0.279 28 T C -0.698 174.047 174.700 0.075 0.000 0.998 28 T CA -0.486 61.656 62.100 0.070 0.000 0.994 28 T CB 0.613 69.514 68.868 0.055 0.000 0.960 28 T HN 0.493 nan 8.240 nan 0.000 0.448 29 I N 2.597 123.222 120.570 0.091 0.000 2.610 29 I HA 0.653 4.823 4.170 0.000 0.000 0.289 29 I C -1.436 174.767 176.117 0.143 0.000 1.163 29 I CA -1.177 60.188 61.300 0.107 0.000 1.044 29 I CB 1.494 39.520 38.000 0.045 0.000 1.251 29 I HN 0.495 nan 8.210 nan 0.000 0.424 30 V N 2.957 122.966 119.914 0.158 0.000 2.409 30 V HA 0.638 4.758 4.120 0.000 0.000 0.291 30 V C -0.370 175.849 176.094 0.208 0.000 1.020 30 V CA -0.228 62.169 62.300 0.162 0.000 0.848 30 V CB 1.195 33.080 31.823 0.102 0.000 0.990 30 V HN 0.816 nan 8.190 nan 0.000 0.430 31 T N 6.196 120.888 114.554 0.231 0.000 2.779 31 T HA 0.707 5.057 4.350 0.000 0.000 0.280 31 T C -0.558 174.273 174.700 0.218 0.000 0.987 31 T CA -0.328 61.926 62.100 0.258 0.000 0.966 31 T CB 0.689 69.685 68.868 0.212 0.000 0.933 31 T HN 0.684 nan 8.240 nan 0.000 0.442 32 I N 4.922 125.581 120.570 0.149 0.000 2.339 32 I HA 0.404 4.574 4.170 0.000 0.000 0.290 32 I C 0.751 176.914 176.117 0.076 0.000 0.994 32 I CA -0.499 60.849 61.300 0.080 0.000 1.191 32 I CB 1.776 39.787 38.000 0.017 0.000 1.343 32 I HN 0.680 nan 8.210 nan 0.000 0.458 33 T N 0.870 115.473 114.554 0.081 0.000 2.910 33 T HA 0.472 4.822 4.350 0.000 0.000 0.287 33 T C -0.310 174.415 174.700 0.041 0.000 1.050 33 T CA -0.945 61.203 62.100 0.080 0.000 1.011 33 T CB 1.896 70.855 68.868 0.151 0.000 1.195 33 T HN 0.516 nan 8.240 nan 0.000 0.540 34 D N 0.293 120.721 120.400 0.046 0.000 2.325 34 D HA 0.231 4.871 4.640 0.000 0.000 0.262 34 D C -1.811 174.505 176.300 0.026 0.000 1.263 34 D CA -1.623 52.397 54.000 0.034 0.000 1.020 34 D CB -0.895 39.929 40.800 0.041 0.000 1.117 34 D HN 0.297 nan 8.370 nan 0.000 0.545 35 P HA 0.050 nan 4.420 nan 0.000 0.229 35 P C -0.087 177.230 177.300 0.028 0.000 1.160 35 P CA 0.910 64.018 63.100 0.015 0.000 0.777 35 P CB 0.169 31.876 31.700 0.012 0.000 0.814 36 D N -1.948 118.475 120.400 0.039 0.000 2.349 36 D HA 0.222 4.862 4.640 0.000 0.000 0.214 36 D C 1.442 177.784 176.300 0.070 0.000 1.063 36 D CA 0.483 54.511 54.000 0.047 0.000 0.847 36 D CB -0.285 40.537 40.800 0.037 0.000 0.933 36 D HN 0.039 nan 8.370 nan 0.000 0.513 37 G N 0.794 109.652 108.800 0.096 0.000 2.141 37 G HA2 -0.250 3.710 3.960 0.000 0.000 0.231 37 G HA3 -0.250 3.710 3.960 0.000 0.000 0.231 37 G C 0.001 174.973 174.900 0.120 0.000 0.984 37 G CA -0.531 44.667 45.100 0.162 0.000 0.660 37 G HN 0.267 nan 8.290 nan 0.000 0.525 38 N N 1.800 120.548 118.700 0.081 0.000 2.419 38 N HA 0.361 5.101 4.740 0.000 0.000 0.264 38 N C -2.779 172.773 175.510 0.068 0.000 1.031 38 N CA -1.191 51.895 53.050 0.061 0.000 0.951 38 N CB 1.434 39.948 38.487 0.046 0.000 1.101 38 N HN 0.066 nan 8.380 nan 0.000 0.488 39 P HA -0.001 nan 4.420 nan 0.000 0.265 39 P C 0.482 177.811 177.300 0.050 0.000 1.187 39 P CA 0.035 63.181 63.100 0.075 0.000 0.766 39 P CB 0.824 32.566 31.700 0.070 0.000 0.820 40 I N 0.062 120.644 120.570 0.020 0.000 3.443 40 I HA 0.182 4.352 4.170 0.000 0.000 0.277 40 I C 0.919 176.931 176.117 -0.176 0.000 1.169 40 I CA 1.246 62.498 61.300 -0.080 0.000 1.419 40 I CB -0.585 37.345 38.000 -0.116 0.000 1.331 40 I HN 0.329 nan 8.210 nan 0.000 0.458 41 T N 2.430 116.923 114.554 -0.102 0.000 3.225 41 T HA 0.401 4.751 4.350 0.000 0.000 0.356 41 T C -2.155 172.554 174.700 0.014 0.000 1.460 41 T CA -0.700 61.326 62.100 -0.124 0.000 1.126 41 T CB 0.970 69.634 68.868 -0.340 0.000 1.321 41 T HN 0.269 nan 8.240 nan 0.000 0.478 42 W N 2.610 123.866 121.300 -0.074 0.000 2.850 42 W HA 0.872 5.532 4.660 -0.000 0.000 0.349 42 W C -0.998 175.496 176.519 -0.042 0.000 1.133 42 W CA -1.234 56.086 57.345 -0.041 0.000 1.117 42 W CB 0.972 30.416 29.460 -0.027 0.000 1.442 42 W HN 0.825 nan 8.180 nan 0.000 0.575 43 S N 0.602 116.309 115.700 0.012 0.000 2.567 43 S HA 0.677 5.147 4.470 0.000 0.000 0.270 43 S C -1.202 173.484 174.600 0.143 0.000 1.152 43 S CA -0.071 58.003 58.200 -0.210 0.000 0.835 43 S CB 1.114 64.185 63.200 -0.216 0.000 1.115 43 S HN 1.086 nan 8.310 nan 0.000 0.459 44 S N 0.885 116.648 115.700 0.104 0.000 2.615 44 S HA 0.609 5.079 4.470 0.000 0.000 0.269 44 S C 1.147 175.799 174.600 0.086 0.000 1.161 44 S CA -0.221 58.071 58.200 0.154 0.000 0.817 44 S CB 0.512 63.873 63.200 0.267 0.000 1.131 44 S HN 1.494 nan 8.310 nan 0.000 0.467 45 G N 0.583 109.435 108.800 0.087 0.000 2.550 45 G HA2 -0.078 3.882 3.960 0.000 0.000 0.222 45 G HA3 -0.078 3.882 3.960 0.000 0.000 0.222 45 G C 1.214 176.178 174.900 0.107 0.000 1.113 45 G CA 1.244 46.401 45.100 0.094 0.000 0.748 45 G HN 1.325 nan 8.290 nan 0.000 0.585 46 G N -0.152 108.716 108.800 0.113 0.000 2.430 46 G HA2 -0.002 3.958 3.960 0.000 0.000 0.216 46 G HA3 -0.002 3.958 3.960 0.000 0.000 0.216 46 G C 1.712 176.656 174.900 0.074 0.000 1.146 46 G CA 0.876 46.042 45.100 0.110 0.000 0.793 46 G HN 0.320 nan 8.290 nan 0.000 0.537 47 V N 1.630 121.575 119.914 0.051 0.000 2.392 47 V HA -0.103 4.017 4.120 0.000 0.000 0.249 47 V C 1.622 177.675 176.094 -0.069 0.000 1.059 47 V CA 0.774 63.047 62.300 -0.046 0.000 1.051 47 V CB -0.436 31.276 31.823 -0.184 0.000 0.658 47 V HN 0.188 nan 8.190 nan 0.000 0.455 48 I N -0.152 120.376 120.570 -0.070 0.000 3.276 48 I HA 0.293 4.463 4.170 0.000 0.000 0.306 48 I C 2.091 178.158 176.117 -0.083 0.000 1.060 48 I CA 0.449 61.681 61.300 -0.113 0.000 1.133 48 I CB -0.601 37.290 38.000 -0.182 0.000 1.473 48 I HN 0.183 nan 8.210 nan 0.000 0.649 49 G N 1.963 110.686 108.800 -0.129 0.000 2.649 49 G HA2 -0.277 3.683 3.960 0.000 0.000 0.220 49 G HA3 -0.277 3.683 3.960 0.000 0.000 0.220 49 G C 0.643 175.598 174.900 0.092 0.000 1.189 49 G CA 0.505 45.572 45.100 -0.054 0.000 0.777 49 G HN 0.604 nan 8.290 nan 0.000 0.602 50 Y N 0.875 121.202 120.300 0.044 0.000 3.059 50 Y HA 0.036 4.586 4.550 0.000 0.000 0.343 50 Y C 0.909 176.834 175.900 0.042 0.000 1.273 50 Y CA 0.387 58.517 58.100 0.050 0.000 1.572 50 Y CB 0.284 38.783 38.460 0.065 0.000 1.228 50 Y HN 0.095 nan 8.280 nan 0.000 0.610 51 K N 1.918 122.444 120.400 0.210 0.000 2.498 51 K HA 0.507 4.827 4.320 0.000 0.000 0.254 51 K C 0.152 176.793 176.600 0.067 0.000 0.933 51 K CA 0.230 56.587 56.287 0.116 0.000 0.806 51 K CB 1.957 34.513 32.500 0.093 0.000 1.301 51 K HN 0.853 nan 8.250 nan 0.000 0.432 52 G N 1.289 110.122 108.800 0.054 0.000 2.520 52 G HA2 -0.347 3.613 3.960 0.000 0.000 0.248 52 G HA3 -0.347 3.613 3.960 0.000 0.000 0.248 52 G C 0.627 175.541 174.900 0.023 0.000 1.161 52 G CA 0.394 45.514 45.100 0.032 0.000 0.946 52 G HN 0.823 nan 8.290 nan 0.000 0.565 53 S N 0.322 116.024 115.700 0.002 0.000 2.453 53 S HA 0.041 4.511 4.470 0.000 0.000 0.231 53 S C 2.022 176.602 174.600 -0.034 0.000 1.005 53 S CA 1.569 59.767 58.200 -0.004 0.000 0.949 53 S CB -0.070 63.124 63.200 -0.010 0.000 0.774 53 S HN 0.705 nan 8.310 nan 0.000 0.510 54 R N 1.340 121.787 120.500 -0.087 0.000 2.200 54 R HA 0.209 4.549 4.340 0.000 0.000 0.208 54 R C 1.925 178.166 176.300 -0.098 0.000 1.033 54 R CA 0.591 56.567 56.100 -0.207 0.000 1.000 54 R CB -0.168 29.837 30.300 -0.493 0.000 0.906 54 R HN 0.416 nan 8.270 nan 0.000 0.462 55 K N 0.169 120.586 120.400 0.028 0.000 2.442 55 K HA -0.114 4.206 4.320 0.000 0.000 0.200 55 K C 1.780 178.440 176.600 0.100 0.000 1.045 55 K CA 1.143 57.505 56.287 0.124 0.000 0.937 55 K CB -0.035 32.530 32.500 0.109 0.000 0.757 55 K HN 0.308 nan 8.250 nan 0.000 0.474 56 G N 0.847 109.682 108.800 0.058 0.000 2.447 56 G HA2 -0.141 3.819 3.960 0.000 0.000 0.211 56 G HA3 -0.141 3.819 3.960 0.000 0.000 0.211 56 G C 0.492 175.424 174.900 0.054 0.000 1.184 56 G CA 0.119 45.251 45.100 0.053 0.000 0.813 56 G HN 0.306 nan 8.290 nan 0.000 0.540 57 T N 2.612 117.192 114.554 0.044 0.000 2.809 57 T HA -0.044 4.306 4.350 0.000 0.000 0.283 57 T C -0.231 174.535 174.700 0.109 0.000 1.031 57 T CA 0.274 62.413 62.100 0.065 0.000 1.135 57 T CB 0.883 69.788 68.868 0.062 0.000 1.070 57 T HN 0.095 nan 8.240 nan 0.000 0.488 58 P HA -0.189 nan 4.420 nan 0.000 0.216 58 P C 1.230 178.613 177.300 0.138 0.000 1.153 58 P CA 1.450 64.603 63.100 0.089 0.000 0.858 58 P CB -0.239 31.503 31.700 0.071 0.000 0.789 59 Y N 1.758 122.102 120.300 0.073 0.000 2.040 59 Y HA -0.294 4.256 4.550 0.000 0.000 0.275 59 Y C 2.629 178.602 175.900 0.122 0.000 1.171 59 Y CA 2.051 60.212 58.100 0.101 0.000 1.123 59 Y CB -1.400 37.151 38.460 0.152 0.000 0.963 59 Y HN -0.014 nan 8.280 nan 0.000 0.493 60 A N 0.748 123.689 122.820 0.202 0.000 1.859 60 A HA -0.266 4.054 4.320 0.000 0.000 0.218 60 A C 2.544 180.105 177.584 -0.038 0.000 1.209 60 A CA 3.004 55.107 52.037 0.109 0.000 0.639 60 A CB -1.830 17.369 19.000 0.331 0.000 0.835 60 A HN 0.792 nan 8.150 nan 0.000 0.450 61 A N -0.908 121.922 122.820 0.016 0.000 1.915 61 A HA -0.372 3.948 4.320 0.000 0.000 0.220 61 A C 2.199 179.749 177.584 -0.057 0.000 1.198 61 A CA 2.580 54.615 52.037 -0.003 0.000 0.647 61 A CB -0.919 18.090 19.000 0.015 0.000 0.825 61 A HN 0.765 nan 8.150 nan 0.000 0.456 62 Q N -0.312 119.429 119.800 -0.098 0.000 1.935 62 Q HA -0.230 4.110 4.340 0.000 0.000 0.212 62 Q C 1.989 177.885 176.000 -0.173 0.000 1.008 62 Q CA 2.387 58.109 55.803 -0.135 0.000 0.868 62 Q CB -0.408 28.219 28.738 -0.185 0.000 0.946 62 Q HN 0.696 nan 8.270 nan 0.000 0.418 63 L N 0.076 121.123 121.223 -0.293 0.000 2.263 63 L HA -0.175 4.165 4.340 0.000 0.000 0.216 63 L C 2.410 179.180 176.870 -0.167 0.000 1.111 63 L CA 0.919 55.603 54.840 -0.261 0.000 0.773 63 L CB -0.719 41.115 42.059 -0.374 0.000 0.906 63 L HN 0.329 nan 8.230 nan 0.000 0.439 64 A N -0.210 122.534 122.820 -0.126 0.000 2.123 64 A HA 0.251 4.571 4.320 0.000 0.000 0.214 64 A C 2.439 179.994 177.584 -0.049 0.000 1.152 64 A CA 1.113 53.108 52.037 -0.071 0.000 0.728 64 A CB -0.239 18.749 19.000 -0.020 0.000 0.814 64 A HN 0.374 nan 8.150 nan 0.000 0.464 65 A N -0.543 122.245 122.820 -0.053 0.000 1.997 65 A HA 0.307 4.627 4.320 0.000 0.000 0.212 65 A C 1.984 179.540 177.584 -0.046 0.000 1.178 65 A CA 0.627 52.645 52.037 -0.033 0.000 0.698 65 A CB -0.289 18.696 19.000 -0.026 0.000 0.842 65 A HN 0.386 nan 8.150 nan 0.000 0.458 66 L N -0.459 120.724 121.223 -0.066 0.000 2.068 66 L HA -0.126 4.214 4.340 0.000 0.000 0.204 66 L C 2.419 179.247 176.870 -0.071 0.000 1.076 66 L CA 1.555 56.356 54.840 -0.064 0.000 0.753 66 L CB -0.526 41.489 42.059 -0.074 0.000 0.910 66 L HN 0.468 nan 8.230 nan 0.000 0.439 67 D N 0.643 120.989 120.400 -0.091 0.000 2.133 67 D HA -0.228 4.412 4.640 0.000 0.000 0.195 67 D C 2.034 178.273 176.300 -0.103 0.000 0.997 67 D CA 1.579 55.517 54.000 -0.103 0.000 0.840 67 D CB 0.376 41.097 40.800 -0.132 0.000 0.947 67 D HN 0.301 nan 8.370 nan 0.000 0.452 68 A N 1.314 124.080 122.820 -0.090 0.000 1.851 68 A HA -0.063 4.257 4.320 0.000 0.000 0.216 68 A C 2.546 180.093 177.584 -0.062 0.000 1.195 68 A CA 2.791 54.782 52.037 -0.078 0.000 0.622 68 A CB -1.189 17.793 19.000 -0.031 0.000 0.831 68 A HN 0.356 nan 8.150 nan 0.000 0.444 69 A N -0.224 122.570 122.820 -0.044 0.000 1.859 69 A HA -0.262 4.058 4.320 0.000 0.000 0.217 69 A C 2.162 179.730 177.584 -0.027 0.000 1.198 69 A CA 2.445 54.464 52.037 -0.031 0.000 0.629 69 A CB -0.713 18.271 19.000 -0.026 0.000 0.830 69 A HN 0.596 nan 8.150 nan 0.000 0.446 70 K N -0.218 120.162 120.400 -0.033 0.000 2.000 70 K HA -0.272 4.048 4.320 0.000 0.000 0.218 70 K C 2.118 178.713 176.600 -0.009 0.000 1.053 70 K CA 2.170 58.444 56.287 -0.022 0.000 0.946 70 K CB -0.311 32.169 32.500 -0.034 0.000 0.723 70 K HN 0.460 nan 8.250 nan 0.000 0.446 71 K N -0.162 120.216 120.400 -0.037 0.000 2.034 71 K HA -0.230 4.090 4.320 0.000 0.000 0.214 71 K C 2.220 178.813 176.600 -0.013 0.000 1.051 71 K CA 1.749 58.013 56.287 -0.038 0.000 0.931 71 K CB -0.317 32.104 32.500 -0.132 0.000 0.715 71 K HN 0.336 nan 8.250 nan 0.000 0.446 72 A N 1.383 124.172 122.820 -0.052 0.000 1.877 72 A HA -0.177 4.143 4.320 0.000 0.000 0.216 72 A C 2.179 179.802 177.584 0.065 0.000 1.186 72 A CA 1.678 53.694 52.037 -0.033 0.000 0.620 72 A CB -0.492 18.485 19.000 -0.038 0.000 0.822 72 A HN 0.209 nan 8.150 nan 0.000 0.443 73 M N -0.475 119.154 119.600 0.048 0.000 2.108 73 M HA -0.201 4.279 4.480 0.000 0.000 0.261 73 M C 2.461 178.816 176.300 0.091 0.000 1.066 73 M CA 1.512 56.846 55.300 0.055 0.000 1.107 73 M CB -0.633 31.983 32.600 0.027 0.000 1.356 73 M HN 0.492 nan 8.290 nan 0.000 0.406 74 A N -0.786 122.107 122.820 0.123 0.000 2.131 74 A HA -0.177 4.143 4.320 0.000 0.000 0.220 74 A C 1.312 178.983 177.584 0.145 0.000 1.158 74 A CA 1.370 53.484 52.037 0.128 0.000 0.665 74 A CB -0.796 18.295 19.000 0.150 0.000 0.795 74 A HN 0.541 nan 8.150 nan 0.000 0.460 75 Y N -0.680 119.614 120.300 -0.011 0.000 2.524 75 Y HA 0.383 4.933 4.550 0.000 0.000 0.266 75 Y C 1.468 177.367 175.900 -0.003 0.000 1.180 75 Y CA -0.337 57.760 58.100 -0.005 0.000 1.244 75 Y CB -0.148 38.312 38.460 -0.001 0.000 1.125 75 Y HN 0.412 nan 8.280 nan 0.000 0.524 76 G N 1.217 110.084 108.800 0.113 0.000 2.452 76 G HA2 -0.257 3.703 3.960 0.000 0.000 0.275 76 G HA3 -0.257 3.703 3.960 0.000 0.000 0.275 76 G C -0.391 174.547 174.900 0.063 0.000 1.131 76 G CA 0.091 45.228 45.100 0.062 0.000 1.031 76 G HN 0.182 nan 8.290 nan 0.000 0.511 77 M N -0.586 119.049 119.600 0.058 0.000 2.644 77 M HA 0.776 5.256 4.480 0.000 0.000 0.316 77 M C 0.851 177.164 176.300 0.021 0.000 1.200 77 M CA -0.390 54.932 55.300 0.038 0.000 0.944 77 M CB 1.608 34.227 32.600 0.032 0.000 1.691 77 M HN 0.275 nan 8.290 nan 0.000 0.471 78 Q N -0.113 119.693 119.800 0.011 0.000 2.232 78 Q HA 0.240 4.580 4.340 0.000 0.000 0.167 78 Q C -0.689 175.309 176.000 -0.003 0.000 0.632 78 Q CA 0.112 55.917 55.803 0.004 0.000 0.873 78 Q CB 0.696 29.437 28.738 0.005 0.000 1.172 78 Q HN 0.794 nan 8.270 nan 0.000 0.381 79 S N 1.125 116.822 115.700 -0.005 0.000 2.472 79 S HA 0.717 5.187 4.470 0.000 0.000 0.303 79 S C -0.332 174.257 174.600 -0.018 0.000 1.099 79 S CA -0.575 57.618 58.200 -0.012 0.000 1.077 79 S CB 1.806 65.000 63.200 -0.011 0.000 1.031 79 S HN 0.238 nan 8.310 nan 0.000 0.487 80 V N -0.417 119.481 119.914 -0.027 0.000 2.841 80 V HA 0.668 4.788 4.120 0.000 0.000 0.310 80 V C -1.401 174.659 176.094 -0.057 0.000 1.090 80 V CA -1.046 61.228 62.300 -0.043 0.000 0.930 80 V CB 1.519 33.315 31.823 -0.044 0.000 1.014 80 V HN 0.832 nan 8.190 nan 0.000 0.425 81 D N 2.366 122.717 120.400 -0.082 0.000 2.232 81 D HA 0.582 5.222 4.640 0.000 0.000 0.242 81 D C -0.269 175.952 176.300 -0.132 0.000 1.093 81 D CA -0.172 53.773 54.000 -0.092 0.000 0.845 81 D CB 1.988 42.732 40.800 -0.094 0.000 1.124 81 D HN 0.614 nan 8.370 nan 0.000 0.467 82 V N 3.840 123.695 119.914 -0.098 0.000 2.509 82 V HA 0.407 4.527 4.120 0.000 0.000 0.284 82 V C 0.231 176.266 176.094 -0.099 0.000 1.047 82 V CA -0.501 61.741 62.300 -0.098 0.000 0.952 82 V CB 1.072 32.865 31.823 -0.049 0.000 0.988 82 V HN 0.482 nan 8.190 nan 0.000 0.469 83 I N 5.124 125.630 120.570 -0.108 0.000 2.512 83 I HA 0.441 4.611 4.170 0.000 0.000 0.287 83 I C -0.566 175.593 176.117 0.070 0.000 1.069 83 I CA -0.798 60.486 61.300 -0.027 0.000 1.056 83 I CB 2.145 40.116 38.000 -0.048 0.000 1.229 83 I HN 0.513 nan 8.210 nan 0.000 0.429 84 V N 3.714 123.661 119.914 0.055 0.000 2.547 84 V HA 0.698 4.818 4.120 0.000 0.000 0.299 84 V C -0.424 175.690 176.094 0.032 0.000 1.040 84 V CA -0.582 61.749 62.300 0.052 0.000 0.913 84 V CB 1.779 33.615 31.823 0.023 0.000 0.992 84 V HN 0.785 nan 8.190 nan 0.000 0.449 85 R N 3.371 123.870 120.500 -0.001 0.000 2.521 85 R HA 0.748 5.088 4.340 0.000 0.000 0.295 85 R C -0.005 176.213 176.300 -0.138 0.000 1.183 85 R CA 0.020 56.070 56.100 -0.082 0.000 0.957 85 R CB 1.740 31.950 30.300 -0.149 0.000 1.171 85 R HN 1.534 nan 8.270 nan 0.000 0.494 86 G N -0.026 108.727 108.800 -0.078 0.000 2.369 86 G HA2 -0.048 3.912 3.960 0.000 0.000 0.307 86 G HA3 -0.048 3.912 3.960 0.000 0.000 0.307 86 G C -0.202 174.672 174.900 -0.043 0.000 1.327 86 G CA -0.655 44.411 45.100 -0.057 0.000 0.963 86 G HN 0.257 nan 8.290 nan 0.000 0.590 87 T N 0.081 114.592 114.554 -0.073 0.000 3.111 87 T HA 0.499 4.849 4.350 0.000 0.000 0.284 87 T C 1.291 175.793 174.700 -0.331 0.000 0.983 87 T CA 0.685 62.703 62.100 -0.136 0.000 0.900 87 T CB 0.573 69.408 68.868 -0.054 0.000 1.132 87 T HN 1.652 nan 8.240 nan 0.000 0.531 88 G N 1.258 109.886 108.800 -0.287 0.000 2.497 88 G HA2 0.256 4.216 3.960 0.000 0.000 0.228 88 G HA3 0.256 4.216 3.960 0.000 0.000 0.228 88 G C 1.164 175.901 174.900 -0.272 0.000 1.190 88 G CA 0.068 44.979 45.100 -0.314 0.000 0.857 88 G HN 0.386 nan 8.290 nan 0.000 0.526 89 A N 2.480 125.144 122.820 -0.260 0.000 1.829 89 A HA 0.137 4.457 4.320 0.000 0.000 0.216 89 A C 2.435 179.977 177.584 -0.070 0.000 1.207 89 A CA 1.988 53.940 52.037 -0.142 0.000 0.622 89 A CB -1.049 17.904 19.000 -0.078 0.000 0.846 89 A HN 1.668 nan 8.150 nan 0.000 0.447 90 G N -0.848 107.932 108.800 -0.033 0.000 3.356 90 G HA2 0.123 4.083 3.960 0.000 0.000 0.239 90 G HA3 0.123 4.083 3.960 0.000 0.000 0.239 90 G C 1.000 175.895 174.900 -0.008 0.000 1.252 90 G CA 0.315 45.414 45.100 -0.001 0.000 1.611 90 G HN 0.488 nan 8.290 nan 0.000 0.580 91 R N -0.429 120.053 120.500 -0.029 0.000 2.200 91 R HA 0.027 4.367 4.340 0.000 0.000 0.208 91 R C 1.720 178.015 176.300 -0.008 0.000 1.033 91 R CA 0.780 56.868 56.100 -0.019 0.000 1.000 91 R CB 0.191 30.465 30.300 -0.042 0.000 0.906 91 R HN 0.299 nan 8.270 nan 0.000 0.462 92 E N 0.317 120.512 120.200 -0.009 0.000 2.060 92 E HA -0.057 4.293 4.350 0.000 0.000 0.189 92 E C 1.916 178.518 176.600 0.002 0.000 0.974 92 E CA 0.762 57.160 56.400 -0.003 0.000 0.808 92 E CB 0.010 29.708 29.700 -0.002 0.000 0.768 92 E HN 0.117 nan 8.360 nan 0.000 0.453 93 Q N 0.356 120.160 119.800 0.007 0.000 2.133 93 Q HA -0.220 4.120 4.340 0.000 0.000 0.208 93 Q C 2.013 178.012 176.000 -0.001 0.000 0.991 93 Q CA 1.542 57.350 55.803 0.008 0.000 0.867 93 Q CB -0.697 28.051 28.738 0.017 0.000 0.911 93 Q HN 0.300 nan 8.270 nan 0.000 0.417 94 A N 1.137 123.958 122.820 0.001 0.000 1.848 94 A HA -0.252 4.068 4.320 0.000 0.000 0.217 94 A C 2.176 179.759 177.584 -0.001 0.000 1.220 94 A CA 1.876 53.914 52.037 0.002 0.000 0.645 94 A CB -1.109 17.901 19.000 0.016 0.000 0.842 94 A HN 0.349 nan 8.150 nan 0.000 0.451 95 I N -0.936 119.635 120.570 0.002 0.000 2.064 95 I HA -0.400 3.770 4.170 0.000 0.000 0.234 95 I C 2.776 178.890 176.117 -0.005 0.000 1.019 95 I CA 2.311 63.610 61.300 -0.002 0.000 1.301 95 I CB -0.615 37.384 38.000 -0.002 0.000 1.017 95 I HN 0.352 nan 8.210 nan 0.000 0.392 96 R N 0.706 121.204 120.500 -0.003 0.000 2.159 96 R HA -0.269 4.071 4.340 0.000 0.000 0.252 96 R C 2.371 178.668 176.300 -0.005 0.000 1.144 96 R CA 1.959 58.058 56.100 -0.002 0.000 0.961 96 R CB -0.828 29.473 30.300 0.002 0.000 0.877 96 R HN 0.542 nan 8.270 nan 0.000 0.444 97 A N 1.096 123.911 122.820 -0.008 0.000 1.883 97 A HA -0.149 4.171 4.320 0.000 0.000 0.217 97 A C 2.225 179.798 177.584 -0.017 0.000 1.186 97 A CA 1.306 53.334 52.037 -0.016 0.000 0.624 97 A CB -0.639 18.345 19.000 -0.028 0.000 0.822 97 A HN 0.232 nan 8.150 nan 0.000 0.444 98 L N -0.751 120.463 121.223 -0.015 0.000 2.081 98 L HA -0.309 4.031 4.340 0.000 0.000 0.212 98 L C 2.949 179.811 176.870 -0.014 0.000 1.080 98 L CA 1.782 56.613 54.840 -0.016 0.000 0.754 98 L CB -0.647 41.403 42.059 -0.014 0.000 0.893 98 L HN 0.572 nan 8.230 nan 0.000 0.433 99 Q N -0.084 119.710 119.800 -0.011 0.000 1.921 99 Q HA -0.123 4.217 4.340 0.000 0.000 0.208 99 Q C 1.257 177.252 176.000 -0.009 0.000 0.994 99 Q CA 1.378 57.175 55.803 -0.010 0.000 0.857 99 Q CB -0.282 28.452 28.738 -0.007 0.000 0.925 99 Q HN 0.498 nan 8.270 nan 0.000 0.421 100 A N 1.085 123.901 122.820 -0.007 0.000 3.030 100 A HA 0.127 4.447 4.320 0.000 0.000 0.273 100 A C 0.672 178.250 177.584 -0.010 0.000 1.841 100 A CA 0.659 52.692 52.037 -0.006 0.000 1.479 100 A CB -0.574 18.424 19.000 -0.003 0.000 1.048 100 A HN 0.423 nan 8.150 nan 0.000 0.612 101 S N -0.927 114.766 115.700 -0.011 0.000 2.551 101 S HA 0.440 4.910 4.470 0.000 0.000 0.276 101 S C 1.142 175.735 174.600 -0.011 0.000 1.051 101 S CA 0.845 59.037 58.200 -0.014 0.000 1.377 101 S CB -0.117 63.072 63.200 -0.018 0.000 1.208 101 S HN 2.060 nan 8.310 nan 0.000 0.656 102 G N 1.255 110.049 108.800 -0.009 0.000 2.352 102 G HA2 -0.105 3.855 3.960 0.000 0.000 0.204 102 G HA3 -0.105 3.855 3.960 0.000 0.000 0.204 102 G C -0.178 174.718 174.900 -0.006 0.000 1.004 102 G CA -0.070 45.026 45.100 -0.006 0.000 0.648 102 G HN 0.405 nan 8.290 nan 0.000 0.491 103 L N 1.443 122.661 121.223 -0.008 0.000 2.436 103 L HA 0.455 4.795 4.340 0.000 0.000 0.265 103 L C 0.702 177.566 176.870 -0.010 0.000 1.168 103 L CA 0.225 55.060 54.840 -0.009 0.000 0.815 103 L CB 1.249 43.300 42.059 -0.013 0.000 1.109 103 L HN 0.430 nan 8.230 nan 0.000 0.462 104 Q N 2.266 122.060 119.800 -0.010 0.000 2.372 104 Q HA 0.330 4.670 4.340 0.000 0.000 0.259 104 Q C -0.873 175.118 176.000 -0.015 0.000 0.993 104 Q CA -0.579 55.218 55.803 -0.011 0.000 0.854 104 Q CB 1.503 30.236 28.738 -0.009 0.000 1.231 104 Q HN 0.508 nan 8.270 nan 0.000 0.462 105 V N 2.578 122.482 119.914 -0.016 0.000 2.370 105 V HA 0.212 4.332 4.120 0.000 0.000 0.257 105 V C 0.576 176.658 176.094 -0.020 0.000 1.064 105 V CA -0.211 62.076 62.300 -0.021 0.000 0.975 105 V CB 0.550 32.361 31.823 -0.019 0.000 1.067 105 V HN 0.757 nan 8.190 nan 0.000 0.485 106 K N 3.434 123.820 120.400 -0.024 0.000 2.288 106 K HA 0.102 4.422 4.320 0.000 0.000 0.201 106 K C 0.540 177.127 176.600 -0.022 0.000 1.048 106 K CA 1.183 57.458 56.287 -0.021 0.000 0.956 106 K CB 0.063 32.549 32.500 -0.023 0.000 0.746 106 K HN 0.985 nan 8.250 nan 0.000 0.461 107 S N -0.235 115.448 115.700 -0.028 0.000 2.604 107 S HA 0.349 4.819 4.470 0.000 0.000 0.296 107 S C -1.278 173.303 174.600 -0.031 0.000 1.097 107 S CA -1.178 57.007 58.200 -0.026 0.000 0.883 107 S CB 0.537 63.722 63.200 -0.025 0.000 1.081 107 S HN -0.057 nan 8.310 nan 0.000 0.448 108 I N 2.125 122.682 120.570 -0.022 0.000 2.392 108 I HA 0.733 4.903 4.170 0.000 0.000 0.295 108 I C -0.463 175.646 176.117 -0.015 0.000 0.985 108 I CA -0.624 60.664 61.300 -0.020 0.000 1.221 108 I CB 1.726 39.719 38.000 -0.012 0.000 1.366 108 I HN 0.684 nan 8.210 nan 0.000 0.467 109 V N 3.739 123.646 119.914 -0.012 0.000 2.733 109 V HA 0.312 4.432 4.120 0.000 0.000 0.306 109 V C -0.965 175.136 176.094 0.011 0.000 1.084 109 V CA -0.848 61.451 62.300 -0.001 0.000 0.905 109 V CB 1.965 33.786 31.823 -0.002 0.000 1.010 109 V HN 0.702 nan 8.190 nan 0.000 0.424 110 D N 2.674 123.081 120.400 0.012 0.000 2.411 110 D HA 0.310 4.950 4.640 0.000 0.000 0.225 110 D C -0.340 175.972 176.300 0.021 0.000 1.156 110 D CA 0.022 54.030 54.000 0.014 0.000 0.874 110 D CB 0.852 41.657 40.800 0.010 0.000 1.034 110 D HN 0.616 nan 8.370 nan 0.000 0.502 111 D N 3.328 123.745 120.400 0.028 0.000 3.088 111 D HA 0.115 4.755 4.640 0.000 0.000 0.310 111 D C -0.708 175.597 176.300 0.008 0.000 1.351 111 D CA -0.453 53.565 54.000 0.030 0.000 0.921 111 D CB 0.059 40.895 40.800 0.060 0.000 1.045 111 D HN 0.166 nan 8.370 nan 0.000 0.504 112 T N 2.949 117.503 114.554 -0.000 0.000 2.832 112 T HA 0.297 4.647 4.350 0.000 0.000 0.296 112 T C -2.172 172.520 174.700 -0.013 0.000 0.968 112 T CA -0.973 61.116 62.100 -0.018 0.000 1.107 112 T CB 1.341 70.203 68.868 -0.010 0.000 0.916 112 T HN 0.257 nan 8.240 nan 0.000 0.517 113 P HA 0.290 nan 4.420 nan 0.000 0.275 113 P C -0.984 176.306 177.300 -0.016 0.000 1.276 113 P CA -0.259 62.824 63.100 -0.029 0.000 0.782 113 P CB 0.695 32.369 31.700 -0.042 0.000 0.851 114 V N 6.359 126.264 119.914 -0.015 0.000 2.531 114 V HA 0.501 4.621 4.120 0.000 0.000 0.301 114 V C -2.305 173.763 176.094 -0.043 0.000 1.034 114 V CA -2.157 60.146 62.300 0.006 0.000 0.865 114 V CB 1.931 33.783 31.823 0.048 0.000 0.995 114 V HN 0.492 nan 8.190 nan 0.000 0.424 115 P HA 0.436 nan 4.420 nan 0.000 0.281 115 P C -0.828 176.483 177.300 0.019 0.000 1.249 115 P CA -0.288 62.748 63.100 -0.106 0.000 0.810 115 P CB 0.762 32.435 31.700 -0.043 0.000 1.008 116 H N 1.274 120.349 119.070 0.008 0.000 2.713 116 H HA 0.237 4.793 4.556 0.000 0.000 0.294 116 H C 0.038 175.370 175.328 0.008 0.000 1.366 116 H CA -0.457 55.596 56.048 0.008 0.000 1.139 116 H CB -1.461 28.305 29.762 0.006 0.000 1.487 116 H HN 0.537 nan 8.280 nan 0.000 0.504 117 N N 0.269 119.032 118.700 0.105 0.000 2.682 117 N HA -0.120 4.620 4.740 0.000 0.000 0.269 117 N C 0.758 176.291 175.510 0.039 0.000 1.193 117 N CA 0.252 53.338 53.050 0.060 0.000 0.660 117 N CB -0.431 38.089 38.487 0.055 0.000 0.905 117 N HN 0.649 nan 8.380 nan 0.000 0.558 118 G N 0.274 109.086 108.800 0.020 0.000 2.568 118 G HA2 0.234 4.194 3.960 0.000 0.000 0.212 118 G HA3 0.234 4.194 3.960 0.000 0.000 0.212 118 G C 0.596 175.499 174.900 0.004 0.000 1.821 118 G CA 0.655 45.757 45.100 0.004 0.000 0.904 118 G HN 0.557 nan 8.290 nan 0.000 0.566 119 C N -0.234 119.065 119.300 -0.002 0.000 2.347 119 C HA 0.703 5.163 4.460 0.000 0.000 0.366 119 C C 0.726 175.716 174.990 -0.000 0.000 1.241 119 C CA -0.926 58.089 59.018 -0.005 0.000 2.360 119 C CB 0.939 28.670 27.740 -0.014 0.000 2.290 119 C HN 0.637 nan 8.230 nan 0.000 0.587 120 R N 1.067 121.564 120.500 -0.005 0.000 2.441 120 R HA 0.455 4.795 4.340 0.000 0.000 0.284 120 R C -2.512 173.782 176.300 -0.011 0.000 1.070 120 R CA -0.453 55.646 56.100 -0.002 0.000 1.047 120 R CB 0.110 30.407 30.300 -0.005 0.000 1.016 120 R HN 0.554 nan 8.270 nan 0.000 0.477 121 P HA 0.197 nan 4.420 nan 0.000 0.278 121 P C -1.257 176.013 177.300 -0.050 0.000 1.266 121 P CA -0.633 62.456 63.100 -0.019 0.000 0.807 121 P CB 0.629 32.359 31.700 0.050 0.000 1.094 122 K N 1.283 121.606 120.400 -0.128 0.000 2.349 122 K HA 0.034 4.354 4.320 0.000 0.000 0.289 122 K C 1.194 177.758 176.600 -0.060 0.000 1.064 122 K CA -0.142 56.065 56.287 -0.134 0.000 0.947 122 K CB 0.434 32.783 32.500 -0.253 0.000 1.007 122 K HN 0.404 nan 8.250 nan 0.000 0.478 123 K N 3.285 123.672 120.400 -0.021 0.000 2.285 123 K HA -0.413 3.907 4.320 0.000 0.000 0.214 123 K C 1.729 178.364 176.600 0.058 0.000 1.015 123 K CA 2.195 58.491 56.287 0.014 0.000 0.930 123 K CB -0.040 32.463 32.500 0.005 0.000 0.887 123 K HN 0.513 nan 8.250 nan 0.000 0.486 124 K N -0.724 119.717 120.400 0.070 0.000 2.034 124 K HA -0.198 4.122 4.320 0.000 0.000 0.214 124 K C 1.944 178.755 176.600 0.351 0.000 1.051 124 K CA 2.228 58.624 56.287 0.183 0.000 0.931 124 K CB -0.201 32.427 32.500 0.214 0.000 0.715 124 K HN 0.191 nan 8.250 nan 0.000 0.446 125 F N 0.391 120.319 119.950 -0.037 0.000 2.664 125 F HA 0.125 4.652 4.527 0.000 0.000 0.296 125 F C 2.359 178.143 175.800 -0.027 0.000 1.125 125 F CA 0.361 58.337 58.000 -0.039 0.000 1.444 125 F CB -0.471 38.509 39.000 -0.033 0.000 1.114 125 F HN 0.084 nan 8.300 nan 0.000 0.576 126 R N 0.891 121.498 120.500 0.177 0.000 2.119 126 R HA -0.094 4.246 4.340 0.000 0.000 0.222 126 R C 2.038 178.373 176.300 0.058 0.000 1.088 126 R CA 0.748 56.903 56.100 0.092 0.000 0.984 126 R CB 0.021 30.354 30.300 0.054 0.000 0.884 126 R HN -0.130 nan 8.270 nan 0.000 0.447 127 K N 0.101 120.533 120.400 0.054 0.000 2.728 127 K HA -0.266 4.054 4.320 0.000 0.000 0.202 127 K C 0.549 177.160 176.600 0.018 0.000 0.892 127 K CA 2.016 58.320 56.287 0.029 0.000 0.885 127 K CB -1.173 31.338 32.500 0.019 0.000 1.360 127 K HN 0.370 nan 8.250 nan 0.000 0.539 128 A N 1.384 124.214 122.820 0.017 0.000 2.320 128 A HA 0.335 4.655 4.320 0.000 0.000 0.287 128 A C 0.361 177.954 177.584 0.016 0.000 1.181 128 A CA -0.087 51.957 52.037 0.011 0.000 0.831 128 A CB 0.938 19.941 19.000 0.005 0.000 1.102 128 A HN 0.251 nan 8.150 nan 0.000 0.513 129 S N 0.000 115.708 115.700 0.013 0.000 2.498 129 S HA 0.000 4.470 4.470 0.000 0.000 0.327 129 S CA 0.000 58.208 58.200 0.013 0.000 1.107 129 S CB 0.000 63.206 63.200 0.010 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517