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 1n36_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 0.000 176.644 176.600 0.073 0.000 0.988 11 K CA 0.000 56.216 56.287 -0.119 0.000 0.838 11 K CB 0.000 32.464 32.500 -0.060 0.000 1.064 12 R N 0.629 121.189 120.500 0.101 0.000 1.588 12 R HA -0.070 4.270 4.340 -0.000 0.000 0.030 12 R C -1.172 175.204 176.300 0.126 0.000 0.818 12 R CA 0.266 56.450 56.100 0.141 0.000 3.474 12 R CB 0.146 30.573 30.300 0.212 0.000 0.772 12 R HN 0.497 nan 8.270 nan 0.000 0.576 13 Q N -0.282 119.627 119.800 0.182 0.000 3.230 13 Q HA -0.128 4.212 4.340 -0.000 0.000 0.025 13 Q C -0.196 175.864 176.000 0.098 0.000 1.707 13 Q CA 1.377 57.257 55.803 0.129 0.000 0.242 13 Q CB -0.962 27.815 28.738 0.064 0.000 0.584 13 Q HN 0.238 nan 8.270 nan 0.000 0.322 14 V N -0.376 119.585 119.914 0.079 0.000 4.290 14 V HA 0.280 4.400 4.120 -0.000 0.000 0.159 14 V C 0.822 176.934 176.094 0.030 0.000 1.350 14 V CA 1.099 63.423 62.300 0.040 0.000 1.154 14 V CB -0.492 31.338 31.823 0.012 0.000 1.236 14 V HN 1.552 nan 8.190 nan 0.000 0.608 15 A N 1.660 124.500 122.820 0.033 0.000 2.750 15 A HA -0.221 4.099 4.320 -0.000 0.000 0.298 15 A C 0.914 178.510 177.584 0.020 0.000 1.500 15 A CA 1.572 53.626 52.037 0.027 0.000 0.891 15 A CB -1.938 17.079 19.000 0.029 0.000 0.972 15 A HN 1.651 nan 8.150 nan 0.000 0.531 16 S N -2.823 112.886 115.700 0.015 0.000 3.093 16 S HA 0.543 5.013 4.470 -0.000 0.000 0.251 16 S C 0.655 175.263 174.600 0.013 0.000 0.905 16 S CA 0.438 58.647 58.200 0.014 0.000 1.124 16 S CB -0.110 63.099 63.200 0.014 0.000 1.124 16 S HN 1.785 nan 8.310 nan 0.000 0.574 17 G N 1.506 110.311 108.800 0.009 0.000 2.702 17 G HA2 0.709 4.668 3.960 -0.000 0.000 0.254 17 G HA3 0.709 4.668 3.960 -0.000 0.000 0.254 17 G C -0.754 174.167 174.900 0.034 0.000 1.380 17 G CA -1.235 43.871 45.100 0.009 0.000 1.042 17 G HN 0.395 nan 8.290 nan 0.000 0.557 18 R N -0.918 119.608 120.500 0.044 0.000 2.532 18 R HA 0.635 4.975 4.340 -0.000 0.000 0.295 18 R C -0.527 175.851 176.300 0.130 0.000 0.968 18 R CA -0.403 55.772 56.100 0.126 0.000 0.916 18 R CB 1.940 32.384 30.300 0.240 0.000 1.124 18 R HN 0.518 nan 8.270 nan 0.000 0.463 19 A N 3.006 125.948 122.820 0.202 0.000 2.328 19 A HA 0.457 4.777 4.320 -0.000 0.000 0.318 19 A C -1.331 176.447 177.584 0.323 0.000 1.347 19 A CA -0.595 51.555 52.037 0.189 0.000 0.842 19 A CB 0.245 19.310 19.000 0.108 0.000 1.148 19 A HN 0.552 nan 8.150 nan 0.000 0.499 20 Y N 1.773 122.088 120.300 0.025 0.000 2.323 20 Y HA 0.584 5.134 4.550 -0.000 0.000 0.331 20 Y C 0.351 176.277 175.900 0.043 0.000 1.092 20 Y CA -1.237 56.880 58.100 0.028 0.000 1.150 20 Y CB 1.128 39.601 38.460 0.021 0.000 1.200 20 Y HN 0.511 nan 8.280 nan 0.000 0.472 21 I N 2.730 123.406 120.570 0.176 0.000 2.648 21 I HA 0.281 4.451 4.170 -0.000 0.000 0.304 21 I C -0.725 175.483 176.117 0.151 0.000 1.009 21 I CA -0.922 60.452 61.300 0.123 0.000 1.114 21 I CB 1.774 39.803 38.000 0.049 0.000 1.293 21 I HN 0.568 nan 8.210 nan 0.000 0.449 22 H N 4.476 123.560 119.070 0.023 0.000 2.607 22 H HA 0.608 5.164 4.556 -0.000 0.000 0.248 22 H C -0.871 174.437 175.328 -0.033 0.000 1.355 22 H CA -0.593 55.454 56.048 -0.001 0.000 1.524 22 H CB 0.590 30.358 29.762 0.011 0.000 1.563 22 H HN 0.676 nan 8.280 nan 0.000 0.509 23 A N 2.787 125.400 122.820 -0.345 0.000 2.440 23 A HA 0.507 4.827 4.320 -0.000 0.000 0.251 23 A C 0.287 177.530 177.584 -0.568 0.000 1.089 23 A CA 0.381 52.180 52.037 -0.396 0.000 0.779 23 A CB 0.245 19.072 19.000 -0.288 0.000 1.022 23 A HN 0.658 nan 8.150 nan 0.000 0.492 24 S N 0.851 116.270 115.700 -0.468 0.000 2.709 24 S HA 0.590 5.060 4.470 -0.000 0.000 0.302 24 S C -0.179 174.215 174.600 -0.344 0.000 1.127 24 S CA -0.453 57.534 58.200 -0.354 0.000 0.905 24 S CB 0.662 63.741 63.200 -0.201 0.000 1.151 24 S HN 0.528 nan 8.310 nan 0.000 0.510 25 Y N 1.248 121.502 120.300 -0.077 0.000 2.461 25 Y HA 0.358 4.908 4.550 -0.000 0.000 0.277 25 Y C 1.737 177.619 175.900 -0.031 0.000 1.182 25 Y CA -0.091 57.978 58.100 -0.052 0.000 1.276 25 Y CB 0.222 38.655 38.460 -0.045 0.000 1.087 25 Y HN 0.515 nan 8.280 nan 0.000 0.519 26 N N -1.425 117.310 118.700 0.059 0.000 2.594 26 N HA 0.011 4.751 4.740 -0.000 0.000 0.237 26 N C 0.298 175.811 175.510 0.005 0.000 1.057 26 N CA 0.377 53.456 53.050 0.048 0.000 0.883 26 N CB 0.201 38.729 38.487 0.069 0.000 1.538 26 N HN 0.163 nan 8.380 nan 0.000 0.451 27 N N -0.078 118.607 118.700 -0.025 0.000 3.184 27 N HA 0.348 5.088 4.740 -0.000 0.000 0.353 27 N C -0.712 174.745 175.510 -0.089 0.000 1.441 27 N CA 0.247 53.279 53.050 -0.032 0.000 0.723 27 N CB 1.249 39.740 38.487 0.007 0.000 1.547 27 N HN 0.027 nan 8.380 nan 0.000 0.624 28 T N -0.946 113.570 114.554 -0.064 0.000 4.168 28 T HA 0.176 4.526 4.350 -0.000 0.000 0.322 28 T C 0.619 175.310 174.700 -0.016 0.000 0.896 28 T CA -0.470 61.576 62.100 -0.089 0.000 0.949 28 T CB -0.850 67.967 68.868 -0.084 0.000 1.125 28 T HN 0.580 nan 8.240 nan 0.000 0.504 29 I N 1.894 122.487 120.570 0.039 0.000 3.055 29 I HA 0.238 4.407 4.170 -0.000 0.000 0.308 29 I C -0.839 175.354 176.117 0.128 0.000 1.224 29 I CA 0.316 61.682 61.300 0.111 0.000 1.443 29 I CB 0.609 38.679 38.000 0.116 0.000 1.318 29 I HN 0.022 nan 8.210 nan 0.000 0.577 30 V N 5.011 125.021 119.914 0.159 0.000 2.914 30 V HA 0.645 4.765 4.120 -0.000 0.000 0.314 30 V C -0.074 176.137 176.094 0.195 0.000 1.084 30 V CA -0.571 61.822 62.300 0.156 0.000 0.963 30 V CB 1.919 33.818 31.823 0.127 0.000 1.025 30 V HN 0.911 nan 8.190 nan 0.000 0.432 31 T N 3.515 118.165 114.554 0.160 0.000 3.105 31 T HA 0.565 4.915 4.350 -0.000 0.000 0.321 31 T C -1.184 173.544 174.700 0.047 0.000 1.135 31 T CA -0.274 61.910 62.100 0.139 0.000 1.053 31 T CB 1.165 70.057 68.868 0.040 0.000 1.133 31 T HN 0.382 nan 8.240 nan 0.000 0.463 32 I N 2.629 123.216 120.570 0.029 0.000 2.577 32 I HA 0.707 4.877 4.170 -0.000 0.000 0.305 32 I C 0.764 176.814 176.117 -0.113 0.000 0.986 32 I CA -0.437 60.844 61.300 -0.032 0.000 1.189 32 I CB 1.766 39.754 38.000 -0.020 0.000 1.355 32 I HN 0.700 nan 8.210 nan 0.000 0.476 33 T N 1.891 116.364 114.554 -0.135 0.000 2.762 33 T HA 0.388 4.738 4.350 -0.000 0.000 0.301 33 T C -1.519 173.119 174.700 -0.103 0.000 1.299 33 T CA -0.711 61.293 62.100 -0.160 0.000 1.005 33 T CB 1.566 70.274 68.868 -0.267 0.000 1.377 33 T HN 0.632 nan 8.240 nan 0.000 0.504 34 D N 1.323 121.667 120.400 -0.094 0.000 2.344 34 D HA 0.329 4.969 4.640 -0.000 0.000 0.244 34 D C -1.877 174.407 176.300 -0.027 0.000 1.134 34 D CA -2.031 51.935 54.000 -0.056 0.000 0.930 34 D CB 0.236 41.005 40.800 -0.053 0.000 1.175 34 D HN 0.232 nan 8.370 nan 0.000 0.437 35 P HA -0.152 nan 4.420 nan 0.000 0.222 35 P C 0.595 177.904 177.300 0.013 0.000 1.142 35 P CA 1.333 64.440 63.100 0.012 0.000 0.788 35 P CB 0.163 31.870 31.700 0.011 0.000 0.767 36 D N -1.658 118.742 120.400 0.000 0.000 2.106 36 D HA -0.006 4.634 4.640 -0.000 0.000 0.203 36 D C 1.734 178.036 176.300 0.004 0.000 0.977 36 D CA 2.017 56.017 54.000 0.001 0.000 0.844 36 D CB -0.312 40.484 40.800 -0.007 0.000 1.002 36 D HN 0.129 nan 8.370 nan 0.000 0.461 37 G N -1.184 107.605 108.800 -0.018 0.000 3.847 37 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.189 37 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.189 37 G C -0.344 174.503 174.900 -0.089 0.000 0.907 37 G CA -0.374 44.707 45.100 -0.031 0.000 0.893 37 G HN 0.214 nan 8.290 nan 0.000 0.379 38 N N 3.373 122.030 118.700 -0.071 0.000 2.458 38 N HA 0.403 5.143 4.740 -0.000 0.000 0.258 38 N C -2.088 173.355 175.510 -0.113 0.000 1.219 38 N CA -0.518 52.482 53.050 -0.083 0.000 0.902 38 N CB 1.551 40.004 38.487 -0.055 0.000 1.076 38 N HN 0.238 nan 8.380 nan 0.000 0.455 39 P HA 0.169 nan 4.420 nan 0.000 0.279 39 P C 0.042 177.262 177.300 -0.134 0.000 1.282 39 P CA -0.052 62.973 63.100 -0.126 0.000 0.788 39 P CB 1.436 33.079 31.700 -0.095 0.000 1.139 40 I N -1.989 118.489 120.570 -0.152 0.000 4.547 40 I HA 0.062 4.232 4.170 -0.000 0.000 0.303 40 I C 1.076 177.070 176.117 -0.206 0.000 1.188 40 I CA 0.582 61.704 61.300 -0.297 0.000 1.320 40 I CB 0.870 38.607 38.000 -0.439 0.000 1.495 40 I HN 0.469 nan 8.210 nan 0.000 0.462 41 T N -2.002 112.506 114.554 -0.078 0.000 2.590 41 T HA 0.474 4.824 4.350 -0.000 0.000 0.282 41 T C -1.942 172.843 174.700 0.142 0.000 0.989 41 T CA -0.589 61.479 62.100 -0.055 0.000 1.091 41 T CB 2.240 71.057 68.868 -0.086 0.000 1.460 41 T HN 0.311 nan 8.240 nan 0.000 0.499 42 W N -0.250 121.035 121.300 -0.025 0.000 3.710 42 W HA 0.485 5.145 4.660 -0.000 0.000 0.288 42 W C -1.373 175.148 176.519 0.003 0.000 1.151 42 W CA -0.471 56.866 57.345 -0.013 0.000 1.121 42 W CB -0.304 29.145 29.460 -0.018 0.000 1.288 42 W HN 1.158 nan 8.180 nan 0.000 0.569 43 S N 1.239 117.145 115.700 0.343 0.000 2.855 43 S HA 0.933 5.403 4.470 -0.000 0.000 0.308 43 S C -0.154 174.673 174.600 0.379 0.000 1.077 43 S CA -0.208 58.125 58.200 0.222 0.000 0.896 43 S CB 1.744 64.995 63.200 0.085 0.000 1.339 43 S HN 1.910 nan 8.310 nan 0.000 0.602 44 S N -2.094 113.746 115.700 0.233 0.000 2.785 44 S HA 0.396 4.866 4.470 -0.000 0.000 0.286 44 S C 0.773 175.468 174.600 0.158 0.000 0.918 44 S CA -0.413 57.909 58.200 0.204 0.000 0.866 44 S CB -0.013 63.348 63.200 0.269 0.000 1.087 44 S HN 1.780 nan 8.310 nan 0.000 0.472 45 G N 1.357 110.228 108.800 0.119 0.000 2.562 45 G HA2 0.056 4.016 3.960 -0.000 0.000 0.223 45 G HA3 0.056 4.016 3.960 -0.000 0.000 0.223 45 G C 1.075 176.114 174.900 0.231 0.000 1.102 45 G CA 1.514 46.704 45.100 0.149 0.000 0.742 45 G HN 1.402 nan 8.290 nan 0.000 0.587 46 G N 0.348 109.254 108.800 0.178 0.000 2.713 46 G HA2 0.076 4.036 3.960 -0.000 0.000 0.170 46 G HA3 0.076 4.036 3.960 -0.000 0.000 0.170 46 G C 1.521 176.496 174.900 0.125 0.000 1.724 46 G CA 1.959 47.154 45.100 0.159 0.000 0.892 46 G HN 0.523 nan 8.290 nan 0.000 0.376 47 V N 1.558 121.546 119.914 0.124 0.000 2.408 47 V HA -0.407 3.713 4.120 -0.000 0.000 0.229 47 V C 2.675 178.772 176.094 0.006 0.000 1.002 47 V CA 2.560 64.887 62.300 0.045 0.000 1.104 47 V CB -1.396 30.427 31.823 0.000 0.000 0.895 47 V HN 0.513 nan 8.190 nan 0.000 0.495 48 I N 0.653 121.233 120.570 0.016 0.000 2.576 48 I HA -0.299 3.871 4.170 -0.000 0.000 0.221 48 I C 1.576 177.633 176.117 -0.100 0.000 0.924 48 I CA 2.997 64.287 61.300 -0.018 0.000 1.228 48 I CB -2.046 35.986 38.000 0.053 0.000 0.939 48 I HN 0.746 nan 8.210 nan 0.000 0.375 49 G N -3.436 105.284 108.800 -0.134 0.000 3.454 49 G HA2 0.323 4.283 3.960 -0.000 0.000 0.162 49 G HA3 0.323 4.283 3.960 -0.000 0.000 0.162 49 G C -0.958 173.809 174.900 -0.222 0.000 1.223 49 G CA -0.080 44.813 45.100 -0.345 0.000 1.394 49 G HN 0.233 nan 8.290 nan 0.000 0.709 50 Y N 1.204 121.504 120.300 -0.001 0.000 3.134 50 Y HA -0.239 4.311 4.550 -0.000 0.000 0.394 50 Y C 1.808 177.721 175.900 0.021 0.000 1.018 50 Y CA 1.433 59.541 58.100 0.013 0.000 1.460 50 Y CB 0.117 38.583 38.460 0.011 0.000 0.956 50 Y HN 0.646 nan 8.280 nan 0.000 0.551 51 K N 1.796 122.294 120.400 0.164 0.000 2.102 51 K HA 0.276 4.596 4.320 -0.000 0.000 0.206 51 K C 1.066 177.727 176.600 0.103 0.000 1.031 51 K CA 0.898 57.247 56.287 0.104 0.000 0.962 51 K CB 0.165 32.707 32.500 0.071 0.000 0.811 51 K HN 0.828 nan 8.250 nan 0.000 0.453 52 G N -0.827 108.034 108.800 0.102 0.000 3.013 52 G HA2 0.285 4.245 3.960 -0.000 0.000 0.278 52 G HA3 0.285 4.245 3.960 -0.000 0.000 0.278 52 G C 0.136 175.078 174.900 0.070 0.000 1.353 52 G CA 0.158 45.304 45.100 0.076 0.000 1.043 52 G HN 0.234 nan 8.290 nan 0.000 0.523 53 S N -0.382 115.347 115.700 0.049 0.000 2.521 53 S HA -0.431 4.039 4.470 -0.000 0.000 0.517 53 S C 2.562 177.163 174.600 0.002 0.000 0.973 53 S CA 2.831 61.050 58.200 0.031 0.000 3.182 53 S CB -0.880 62.340 63.200 0.032 0.000 2.244 53 S HN 0.794 nan 8.310 nan 0.000 0.529 54 R N 1.020 121.523 120.500 0.005 0.000 2.405 54 R HA -0.243 4.097 4.340 -0.000 0.000 0.255 54 R C 1.925 178.071 176.300 -0.258 0.000 1.056 54 R CA 2.359 58.406 56.100 -0.088 0.000 0.949 54 R CB -1.226 29.122 30.300 0.079 0.000 0.909 54 R HN 0.725 nan 8.270 nan 0.000 0.466 55 K N 0.024 120.356 120.400 -0.114 0.000 2.589 55 K HA -0.089 4.231 4.320 -0.000 0.000 0.195 55 K C 1.906 178.439 176.600 -0.111 0.000 1.042 55 K CA 0.854 57.082 56.287 -0.099 0.000 0.940 55 K CB -0.144 32.376 32.500 0.032 0.000 0.776 55 K HN 0.457 nan 8.250 nan 0.000 0.487 56 G N 0.693 109.424 108.800 -0.115 0.000 2.688 56 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.214 56 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.214 56 G C 0.305 175.141 174.900 -0.107 0.000 1.211 56 G CA -0.047 45.000 45.100 -0.089 0.000 0.853 56 G HN 0.300 nan 8.290 nan 0.000 0.591 57 T N 2.950 117.443 114.554 -0.102 0.000 2.772 57 T HA -0.024 4.326 4.350 -0.000 0.000 0.268 57 T C -0.188 174.472 174.700 -0.067 0.000 1.025 57 T CA 0.278 62.335 62.100 -0.072 0.000 1.139 57 T CB 0.850 69.682 68.868 -0.060 0.000 1.053 57 T HN 0.103 nan 8.240 nan 0.000 0.483 58 P HA -0.229 nan 4.420 nan 0.000 0.216 58 P C 1.261 178.593 177.300 0.053 0.000 1.157 58 P CA 1.499 64.601 63.100 0.003 0.000 0.880 58 P CB -0.295 31.415 31.700 0.017 0.000 0.791 59 Y N 1.515 121.776 120.300 -0.064 0.000 2.096 59 Y HA -0.322 4.228 4.550 -0.000 0.000 0.276 59 Y C 2.536 178.419 175.900 -0.029 0.000 1.209 59 Y CA 1.461 59.541 58.100 -0.034 0.000 1.137 59 Y CB -1.522 36.923 38.460 -0.025 0.000 0.956 59 Y HN 0.005 nan 8.280 nan 0.000 0.506 60 A N 0.322 123.029 122.820 -0.189 0.000 1.828 60 A HA -0.093 4.227 4.320 -0.000 0.000 0.215 60 A C 2.600 180.122 177.584 -0.102 0.000 1.203 60 A CA 2.710 54.596 52.037 -0.253 0.000 0.614 60 A CB -1.752 17.009 19.000 -0.398 0.000 0.844 60 A HN 0.734 nan 8.150 nan 0.000 0.445 61 A N -0.970 121.807 122.820 -0.073 0.000 1.923 61 A HA -0.400 3.920 4.320 -0.000 0.000 0.222 61 A C 2.132 179.710 177.584 -0.009 0.000 1.258 61 A CA 3.034 55.053 52.037 -0.031 0.000 0.670 61 A CB -0.933 18.046 19.000 -0.034 0.000 0.834 61 A HN 0.692 nan 8.150 nan 0.000 0.470 62 Q N -0.193 119.609 119.800 0.003 0.000 1.895 62 Q HA -0.170 4.170 4.340 -0.000 0.000 0.217 62 Q C 1.938 177.939 176.000 0.001 0.000 1.003 62 Q CA 2.364 58.183 55.803 0.027 0.000 0.871 62 Q CB -0.636 28.156 28.738 0.090 0.000 0.941 62 Q HN 0.639 nan 8.270 nan 0.000 0.421 63 L N 0.213 121.407 121.223 -0.047 0.000 1.991 63 L HA -0.332 4.008 4.340 -0.000 0.000 0.221 63 L C 2.409 179.268 176.870 -0.018 0.000 1.079 63 L CA 1.443 56.248 54.840 -0.058 0.000 0.778 63 L CB -1.482 40.490 42.059 -0.146 0.000 0.893 63 L HN 0.458 nan 8.230 nan 0.000 0.437 64 A N 0.521 123.337 122.820 -0.007 0.000 1.912 64 A HA -0.353 3.967 4.320 -0.000 0.000 0.217 64 A C 2.554 180.159 177.584 0.035 0.000 1.309 64 A CA 3.021 55.076 52.037 0.030 0.000 0.726 64 A CB -1.389 17.633 19.000 0.036 0.000 0.840 64 A HN 0.471 nan 8.150 nan 0.000 0.473 65 A N -1.139 121.703 122.820 0.037 0.000 1.903 65 A HA -0.160 4.160 4.320 -0.000 0.000 0.219 65 A C 2.229 179.832 177.584 0.032 0.000 1.191 65 A CA 1.878 53.941 52.037 0.044 0.000 0.638 65 A CB -0.772 18.251 19.000 0.039 0.000 0.823 65 A HN 0.643 nan 8.150 nan 0.000 0.451 66 L N -0.697 120.540 121.223 0.023 0.000 2.450 66 L HA -0.179 4.161 4.340 -0.000 0.000 0.224 66 L C 2.058 178.934 176.870 0.011 0.000 1.149 66 L CA 1.414 56.265 54.840 0.019 0.000 0.816 66 L CB -0.321 41.751 42.059 0.021 0.000 0.932 66 L HN 0.512 nan 8.230 nan 0.000 0.449 67 D N 0.132 120.535 120.400 0.006 0.000 2.085 67 D HA -0.135 4.505 4.640 -0.000 0.000 0.199 67 D C 2.023 178.317 176.300 -0.010 0.000 0.981 67 D CA 1.309 55.303 54.000 -0.010 0.000 0.834 67 D CB 0.093 40.880 40.800 -0.021 0.000 0.992 67 D HN 0.193 nan 8.370 nan 0.000 0.457 68 A N -0.221 122.600 122.820 0.002 0.000 2.292 68 A HA 0.188 4.508 4.320 -0.000 0.000 0.209 68 A C 1.868 179.461 177.584 0.015 0.000 1.209 68 A CA 1.578 53.619 52.037 0.005 0.000 0.746 68 A CB -0.726 18.300 19.000 0.043 0.000 0.764 68 A HN 0.323 nan 8.150 nan 0.000 0.492 69 A N 0.053 122.882 122.820 0.015 0.000 1.878 69 A HA 0.132 4.452 4.320 -0.000 0.000 0.215 69 A C 1.950 179.544 177.584 0.017 0.000 1.310 69 A CA 1.412 53.461 52.037 0.019 0.000 0.612 69 A CB -0.351 18.661 19.000 0.020 0.000 0.989 69 A HN 0.320 nan 8.150 nan 0.000 0.472 70 K N 0.543 120.950 120.400 0.012 0.000 2.211 70 K HA -0.025 4.295 4.320 -0.000 0.000 0.203 70 K C 1.968 178.576 176.600 0.013 0.000 1.050 70 K CA 1.278 57.571 56.287 0.011 0.000 0.945 70 K CB -0.033 32.469 32.500 0.003 0.000 0.732 70 K HN 0.425 nan 8.250 nan 0.000 0.451 71 K N -0.052 120.351 120.400 0.005 0.000 2.025 71 K HA -0.067 4.253 4.320 -0.000 0.000 0.207 71 K C 2.167 178.800 176.600 0.054 0.000 1.049 71 K CA 1.203 57.496 56.287 0.010 0.000 0.933 71 K CB -0.258 32.224 32.500 -0.030 0.000 0.714 71 K HN 0.136 nan 8.250 nan 0.000 0.438 72 A N 2.978 125.820 122.820 0.036 0.000 1.842 72 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 72 A C 2.068 179.704 177.584 0.085 0.000 1.206 72 A CA 2.040 54.104 52.037 0.045 0.000 0.630 72 A CB -0.848 18.165 19.000 0.022 0.000 0.839 72 A HN 0.476 nan 8.150 nan 0.000 0.447 73 M N -1.089 118.546 119.600 0.058 0.000 2.843 73 M HA 0.402 4.882 4.480 -0.000 0.000 0.201 73 M C 0.915 177.248 176.300 0.054 0.000 1.148 73 M CA 0.928 56.261 55.300 0.056 0.000 1.054 73 M CB -0.481 32.140 32.600 0.035 0.000 1.810 73 M HN 0.307 nan 8.290 nan 0.000 0.464 74 A N -0.951 121.916 122.820 0.078 0.000 2.358 74 A HA 0.206 4.526 4.320 -0.000 0.000 0.223 74 A C 0.999 178.599 177.584 0.028 0.000 1.218 74 A CA -0.196 51.861 52.037 0.033 0.000 0.942 74 A CB -0.003 19.007 19.000 0.016 0.000 1.005 74 A HN 0.611 nan 8.150 nan 0.000 0.514 75 Y N 0.391 120.681 120.300 -0.016 0.000 2.485 75 Y HA 0.379 4.929 4.550 -0.000 0.000 0.260 75 Y C 1.170 177.065 175.900 -0.008 0.000 1.173 75 Y CA 0.399 58.491 58.100 -0.014 0.000 1.252 75 Y CB 0.625 39.077 38.460 -0.014 0.000 1.123 75 Y HN 0.428 nan 8.280 nan 0.000 0.524 76 G N 1.974 110.848 108.800 0.124 0.000 2.905 76 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.245 76 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.245 76 G C -0.743 174.200 174.900 0.073 0.000 1.004 76 G CA -0.407 44.738 45.100 0.076 0.000 1.089 76 G HN 0.028 nan 8.290 nan 0.000 0.456 77 M N 0.814 120.447 119.600 0.054 0.000 2.602 77 M HA 0.609 5.089 4.480 -0.000 0.000 0.312 77 M C 0.711 177.029 176.300 0.030 0.000 1.181 77 M CA -0.660 54.665 55.300 0.041 0.000 0.910 77 M CB 1.943 34.565 32.600 0.038 0.000 1.723 77 M HN 0.717 nan 8.290 nan 0.000 0.459 78 Q N 0.119 119.934 119.800 0.025 0.000 2.024 78 Q HA 0.138 4.478 4.340 -0.000 0.000 0.155 78 Q C 0.470 176.482 176.000 0.020 0.000 0.584 78 Q CA -0.124 55.692 55.803 0.021 0.000 0.855 78 Q CB 0.567 29.317 28.738 0.020 0.000 1.073 78 Q HN 0.782 nan 8.270 nan 0.000 0.313 79 S N -0.113 115.599 115.700 0.020 0.000 2.688 79 S HA 0.279 4.749 4.470 -0.000 0.000 0.248 79 S C -0.069 174.545 174.600 0.024 0.000 1.361 79 S CA 0.390 58.602 58.200 0.020 0.000 0.979 79 S CB 0.309 63.520 63.200 0.019 0.000 0.947 79 S HN 0.243 nan 8.310 nan 0.000 0.545 80 V N 1.284 121.215 119.914 0.028 0.000 2.305 80 V HA 0.052 4.172 4.120 -0.000 0.000 0.300 80 V C -2.106 174.014 176.094 0.042 0.000 1.735 80 V CA -0.588 61.734 62.300 0.037 0.000 0.930 80 V CB 0.650 32.494 31.823 0.036 0.000 1.424 80 V HN 0.938 nan 8.190 nan 0.000 0.455 81 D N 3.450 123.886 120.400 0.060 0.000 2.381 81 D HA 0.641 5.281 4.640 -0.000 0.000 0.235 81 D C 0.076 176.416 176.300 0.068 0.000 1.068 81 D CA -0.067 53.967 54.000 0.056 0.000 0.832 81 D CB 2.058 42.894 40.800 0.059 0.000 1.101 81 D HN 0.406 nan 8.370 nan 0.000 0.515 82 V N 3.265 123.202 119.914 0.039 0.000 3.376 82 V HA 0.340 4.460 4.120 -0.000 0.000 0.303 82 V C 0.577 176.664 176.094 -0.012 0.000 1.100 82 V CA -0.038 62.281 62.300 0.033 0.000 1.126 82 V CB 0.630 32.463 31.823 0.017 0.000 1.085 82 V HN 0.518 nan 8.190 nan 0.000 0.480 83 I N 1.850 122.397 120.570 -0.039 0.000 2.672 83 I HA 0.138 4.308 4.170 -0.000 0.000 0.274 83 I C -0.637 175.420 176.117 -0.100 0.000 1.349 83 I CA -0.361 60.851 61.300 -0.146 0.000 1.149 83 I CB 1.729 39.475 38.000 -0.423 0.000 1.435 83 I HN 0.506 nan 8.210 nan 0.000 0.444 84 V N 3.844 123.716 119.914 -0.070 0.000 2.732 84 V HA 0.688 4.808 4.120 -0.000 0.000 0.297 84 V C -0.079 175.987 176.094 -0.047 0.000 1.060 84 V CA -0.182 62.092 62.300 -0.044 0.000 1.038 84 V CB 1.544 33.342 31.823 -0.041 0.000 1.003 84 V HN 0.687 nan 8.190 nan 0.000 0.481 85 R N 2.460 122.953 120.500 -0.012 0.000 2.522 85 R HA 0.604 4.944 4.340 -0.000 0.000 0.283 85 R C -0.037 176.283 176.300 0.034 0.000 1.074 85 R CA 0.189 56.306 56.100 0.028 0.000 0.925 85 R CB 1.433 31.785 30.300 0.087 0.000 1.205 85 R HN 1.902 nan 8.270 nan 0.000 0.436 86 G N 1.820 110.630 108.800 0.016 0.000 2.764 86 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.686 86 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.686 86 G C 0.043 174.877 174.900 -0.109 0.000 1.258 86 G CA -0.244 44.843 45.100 -0.022 0.000 0.846 86 G HN 0.692 nan 8.290 nan 0.000 0.596 87 T N 0.213 114.711 114.554 -0.092 0.000 2.689 87 T HA 0.923 5.273 4.350 -0.000 0.000 0.308 87 T C 1.314 175.681 174.700 -0.556 0.000 1.021 87 T CA 0.718 62.731 62.100 -0.144 0.000 0.973 87 T CB 1.717 70.637 68.868 0.087 0.000 1.113 87 T HN 2.808 nan 8.240 nan 0.000 0.522 88 G N -0.956 107.429 108.800 -0.691 0.000 2.315 88 G HA2 0.506 4.466 3.960 -0.000 0.000 0.296 88 G HA3 0.506 4.466 3.960 -0.000 0.000 0.296 88 G C -0.103 174.542 174.900 -0.424 0.000 1.289 88 G CA -0.112 44.318 45.100 -1.117 0.000 0.996 88 G HN 1.080 nan 8.290 nan 0.000 0.487 89 A N -1.014 121.612 122.820 -0.323 0.000 3.037 89 A HA 0.748 5.068 4.320 -0.000 0.000 0.177 89 A C 2.722 180.229 177.584 -0.128 0.000 2.075 89 A CA 2.154 54.103 52.037 -0.147 0.000 0.991 89 A CB -1.104 17.840 19.000 -0.093 0.000 1.893 89 A HN 2.803 nan 8.150 nan 0.000 0.828 90 G N -0.339 108.407 108.800 -0.090 0.000 3.389 90 G HA2 -0.505 3.455 3.960 -0.000 0.000 0.322 90 G HA3 -0.505 3.455 3.960 -0.000 0.000 0.322 90 G C 1.387 176.248 174.900 -0.065 0.000 1.444 90 G CA 3.257 48.316 45.100 -0.068 0.000 1.531 90 G HN 1.141 nan 8.290 nan 0.000 1.128 91 R N -0.879 119.568 120.500 -0.088 0.000 3.412 91 R HA -0.417 3.922 4.340 -0.000 0.000 0.604 91 R C 2.019 178.294 176.300 -0.042 0.000 0.243 91 R CA 3.076 59.131 56.100 -0.074 0.000 1.522 91 R CB -1.433 28.808 30.300 -0.098 0.000 0.726 91 R HN 0.472 nan 8.270 nan 0.000 0.542 92 E N 0.148 120.324 120.200 -0.039 0.000 2.217 92 E HA -0.292 4.058 4.350 -0.000 0.000 0.219 92 E C 2.062 178.655 176.600 -0.011 0.000 1.070 92 E CA 2.480 58.867 56.400 -0.022 0.000 0.889 92 E CB -0.245 29.443 29.700 -0.020 0.000 0.768 92 E HN 0.412 nan 8.360 nan 0.000 0.465 93 Q N -0.706 119.088 119.800 -0.010 0.000 1.948 93 Q HA -0.178 4.162 4.340 -0.000 0.000 0.205 93 Q C 2.263 178.267 176.000 0.007 0.000 0.992 93 Q CA 1.544 57.350 55.803 0.004 0.000 0.849 93 Q CB -0.782 27.962 28.738 0.010 0.000 0.918 93 Q HN 0.370 nan 8.270 nan 0.000 0.421 94 A N 1.365 124.185 122.820 0.000 0.000 1.882 94 A HA -0.275 4.045 4.320 -0.000 0.000 0.220 94 A C 2.232 179.824 177.584 0.013 0.000 1.253 94 A CA 2.180 54.221 52.037 0.008 0.000 0.664 94 A CB -1.231 17.769 19.000 0.000 0.000 0.838 94 A HN 0.379 nan 8.150 nan 0.000 0.460 95 I N -1.155 119.418 120.570 0.006 0.000 2.091 95 I HA -0.380 3.790 4.170 -0.000 0.000 0.240 95 I C 2.739 178.863 176.117 0.013 0.000 1.046 95 I CA 2.318 63.623 61.300 0.009 0.000 1.306 95 I CB -0.397 37.602 38.000 -0.001 0.000 1.018 95 I HN 0.414 nan 8.210 nan 0.000 0.404 96 R N 0.727 121.233 120.500 0.010 0.000 2.139 96 R HA -0.229 4.111 4.340 -0.000 0.000 0.243 96 R C 2.312 178.624 176.300 0.019 0.000 1.145 96 R CA 1.471 57.578 56.100 0.013 0.000 0.976 96 R CB -0.299 30.008 30.300 0.012 0.000 0.866 96 R HN 0.456 nan 8.270 nan 0.000 0.449 97 A N 1.533 124.367 122.820 0.022 0.000 1.852 97 A HA -0.242 4.078 4.320 -0.000 0.000 0.217 97 A C 2.162 179.761 177.584 0.025 0.000 1.215 97 A CA 2.084 54.137 52.037 0.027 0.000 0.641 97 A CB -1.024 17.993 19.000 0.028 0.000 0.838 97 A HN 0.389 nan 8.150 nan 0.000 0.450 98 L N -1.203 120.036 121.223 0.026 0.000 2.089 98 L HA -0.340 4.000 4.340 -0.000 0.000 0.213 98 L C 2.716 179.600 176.870 0.023 0.000 1.079 98 L CA 2.064 56.920 54.840 0.026 0.000 0.758 98 L CB -1.221 40.857 42.059 0.030 0.000 0.891 98 L HN 0.485 nan 8.230 nan 0.000 0.433 99 Q N 0.244 120.056 119.800 0.020 0.000 2.248 99 Q HA -0.179 4.161 4.340 -0.000 0.000 0.208 99 Q C 2.170 178.180 176.000 0.017 0.000 0.984 99 Q CA 1.577 57.390 55.803 0.017 0.000 0.875 99 Q CB -0.219 28.528 28.738 0.014 0.000 0.910 99 Q HN 0.692 nan 8.270 nan 0.000 0.433 100 A N 0.542 123.374 122.820 0.019 0.000 2.353 100 A HA -0.001 4.319 4.320 -0.000 0.000 0.218 100 A C 1.775 179.370 177.584 0.020 0.000 1.760 100 A CA 1.046 53.094 52.037 0.020 0.000 0.638 100 A CB -1.023 17.991 19.000 0.023 0.000 1.280 100 A HN 0.406 nan 8.150 nan 0.000 0.511 101 S N -0.901 114.812 115.700 0.022 0.000 3.090 101 S HA -0.167 4.303 4.470 -0.000 0.000 0.533 101 S C 1.412 176.023 174.600 0.019 0.000 0.943 101 S CA 2.555 60.768 58.200 0.021 0.000 3.362 101 S CB -1.782 61.432 63.200 0.022 0.000 2.320 101 S HN 2.589 nan 8.310 nan 0.000 0.523 102 G N 0.571 109.382 108.800 0.018 0.000 3.643 102 G HA2 0.421 4.381 3.960 -0.000 0.000 0.232 102 G HA3 0.421 4.381 3.960 -0.000 0.000 0.232 102 G C -0.781 174.130 174.900 0.018 0.000 3.381 102 G CA -0.191 44.919 45.100 0.017 0.000 0.783 102 G HN 0.896 nan 8.290 nan 0.000 0.357 103 L N -0.544 120.690 121.223 0.019 0.000 2.424 103 L HA 0.602 4.942 4.340 -0.000 0.000 0.258 103 L C -0.394 176.487 176.870 0.019 0.000 0.995 103 L CA -1.278 53.574 54.840 0.020 0.000 0.821 103 L CB 2.349 44.422 42.059 0.023 0.000 1.383 103 L HN 0.093 nan 8.230 nan 0.000 0.410 104 Q N 1.266 121.076 119.800 0.018 0.000 2.323 104 Q HA 0.251 4.591 4.340 -0.000 0.000 0.257 104 Q C -0.720 175.291 176.000 0.019 0.000 1.022 104 Q CA -0.166 55.647 55.803 0.017 0.000 0.919 104 Q CB 1.195 29.943 28.738 0.015 0.000 1.220 104 Q HN 0.400 nan 8.270 nan 0.000 0.427 105 V N 6.716 126.641 119.914 0.017 0.000 2.180 105 V HA -0.037 4.083 4.120 -0.000 0.000 0.238 105 V C 1.399 177.503 176.094 0.016 0.000 1.337 105 V CA 0.029 62.339 62.300 0.018 0.000 1.338 105 V CB -0.601 31.232 31.823 0.015 0.000 1.431 105 V HN 0.759 nan 8.190 nan 0.000 0.498 106 K N 1.770 122.181 120.400 0.018 0.000 1.972 106 K HA -0.120 4.200 4.320 -0.000 0.000 0.227 106 K C 0.765 177.372 176.600 0.012 0.000 1.046 106 K CA 1.473 57.770 56.287 0.016 0.000 1.013 106 K CB -0.072 32.440 32.500 0.019 0.000 0.741 106 K HN 0.611 nan 8.250 nan 0.000 0.446 107 S N -0.597 115.110 115.700 0.012 0.000 2.634 107 S HA 0.551 5.021 4.470 -0.000 0.000 0.296 107 S C -0.077 174.523 174.600 0.000 0.000 1.104 107 S CA -0.761 57.441 58.200 0.004 0.000 0.920 107 S CB 1.956 65.158 63.200 0.002 0.000 1.111 107 S HN 0.219 nan 8.310 nan 0.000 0.493 108 I N 2.019 122.584 120.570 -0.008 0.000 2.782 108 I HA 0.213 4.383 4.170 -0.000 0.000 0.279 108 I C -0.721 175.379 176.117 -0.028 0.000 1.247 108 I CA -0.573 60.718 61.300 -0.015 0.000 1.062 108 I CB 0.761 38.755 38.000 -0.010 0.000 1.421 108 I HN 0.300 nan 8.210 nan 0.000 0.558 109 V N 0.587 120.474 119.914 -0.044 0.000 2.775 109 V HA 0.272 4.392 4.120 -0.000 0.000 0.299 109 V C 0.143 176.197 176.094 -0.068 0.000 1.062 109 V CA -0.278 61.988 62.300 -0.056 0.000 1.063 109 V CB 1.430 33.208 31.823 -0.075 0.000 0.994 109 V HN 0.505 nan 8.190 nan 0.000 0.483 110 D N 1.940 122.308 120.400 -0.054 0.000 2.278 110 D HA 0.364 5.004 4.640 -0.000 0.000 0.245 110 D C -1.095 175.174 176.300 -0.053 0.000 1.052 110 D CA -0.276 53.693 54.000 -0.051 0.000 0.834 110 D CB 2.084 42.864 40.800 -0.033 0.000 1.194 110 D HN 0.770 nan 8.370 nan 0.000 0.481 111 D N 2.430 122.795 120.400 -0.059 0.000 3.100 111 D HA 0.102 4.742 4.640 -0.000 0.000 0.350 111 D C -0.816 175.469 176.300 -0.024 0.000 1.310 111 D CA -0.244 53.727 54.000 -0.048 0.000 0.741 111 D CB 0.325 41.076 40.800 -0.082 0.000 1.248 111 D HN 0.123 nan 8.370 nan 0.000 0.527 112 T N 2.236 116.785 114.554 -0.009 0.000 2.934 112 T HA 0.163 4.513 4.350 -0.000 0.000 0.306 112 T C -2.028 172.686 174.700 0.022 0.000 1.042 112 T CA -0.606 61.501 62.100 0.012 0.000 1.145 112 T CB 1.046 69.922 68.868 0.013 0.000 0.982 112 T HN 0.208 nan 8.240 nan 0.000 0.544 113 P HA 0.205 nan 4.420 nan 0.000 0.231 113 P C -0.253 177.080 177.300 0.054 0.000 1.811 113 P CA -0.288 62.833 63.100 0.035 0.000 1.051 113 P CB 0.025 31.743 31.700 0.029 0.000 1.951 114 V N 4.696 124.653 119.914 0.071 0.000 2.455 114 V HA 0.293 4.413 4.120 -0.000 0.000 0.273 114 V C -2.233 173.953 176.094 0.154 0.000 1.045 114 V CA -1.993 60.359 62.300 0.087 0.000 0.976 114 V CB 0.289 32.150 31.823 0.064 0.000 0.993 114 V HN 0.237 nan 8.190 nan 0.000 0.475 115 P HA 0.275 nan 4.420 nan 0.000 0.271 115 P C -0.628 176.811 177.300 0.232 0.000 1.220 115 P CA -0.081 63.109 63.100 0.151 0.000 0.768 115 P CB 0.275 32.030 31.700 0.091 0.000 0.848 116 H N 2.651 121.727 119.070 0.009 0.000 3.109 116 H HA 0.118 4.674 4.556 -0.000 0.000 0.298 116 H C -0.127 175.206 175.328 0.009 0.000 1.248 116 H CA -0.119 55.933 56.048 0.007 0.000 1.204 116 H CB -1.573 28.192 29.762 0.005 0.000 1.367 116 H HN 0.328 nan 8.280 nan 0.000 0.592 117 N N -0.175 118.589 118.700 0.107 0.000 2.889 117 N HA -0.157 4.583 4.740 -0.000 0.000 0.286 117 N C 0.778 176.323 175.510 0.058 0.000 1.721 117 N CA 1.144 54.232 53.050 0.063 0.000 1.506 117 N CB -0.522 37.987 38.487 0.037 0.000 0.882 117 N HN 0.684 nan 8.380 nan 0.000 0.501 118 G N 0.361 109.191 108.800 0.050 0.000 3.584 118 G HA2 0.058 4.018 3.960 -0.000 0.000 0.152 118 G HA3 0.058 4.018 3.960 -0.000 0.000 0.152 118 G C -0.058 174.862 174.900 0.033 0.000 1.298 118 G CA 0.291 45.414 45.100 0.038 0.000 0.935 118 G HN 0.678 nan 8.290 nan 0.000 0.516 119 C N 2.442 121.764 119.300 0.036 0.000 2.585 119 C HA 0.651 5.111 4.460 -0.000 0.000 0.406 119 C C 1.169 176.181 174.990 0.037 0.000 1.312 119 C CA -0.540 58.498 59.018 0.033 0.000 1.924 119 C CB 0.217 27.977 27.740 0.033 0.000 2.578 119 C HN 0.564 nan 8.230 nan 0.000 0.580 120 R N 5.063 125.578 120.500 0.026 0.000 2.697 120 R HA 0.148 4.488 4.340 -0.000 0.000 0.265 120 R C -1.778 174.541 176.300 0.033 0.000 1.009 120 R CA 0.081 56.195 56.100 0.023 0.000 1.099 120 R CB 0.224 30.529 30.300 0.008 0.000 0.965 120 R HN 0.574 nan 8.270 nan 0.000 0.428 121 P HA 0.259 nan 4.420 nan 0.000 0.297 121 P C -1.241 176.044 177.300 -0.024 0.000 1.307 121 P CA -0.630 62.515 63.100 0.075 0.000 0.773 121 P CB 0.755 32.542 31.700 0.146 0.000 1.265 122 K N 0.049 120.356 120.400 -0.155 0.000 2.144 122 K HA 0.101 4.421 4.320 -0.000 0.000 0.270 122 K C 1.481 177.926 176.600 -0.257 0.000 1.005 122 K CA -0.415 55.661 56.287 -0.351 0.000 0.932 122 K CB 0.608 32.630 32.500 -0.796 0.000 1.021 122 K HN 0.281 nan 8.250 nan 0.000 0.462 123 K N 1.882 122.173 120.400 -0.182 0.000 2.293 123 K HA -0.223 4.097 4.320 -0.000 0.000 0.204 123 K C 1.268 177.826 176.600 -0.070 0.000 1.045 123 K CA 1.464 57.694 56.287 -0.095 0.000 0.933 123 K CB 0.188 32.642 32.500 -0.077 0.000 0.736 123 K HN 0.284 nan 8.250 nan 0.000 0.463 124 K N 0.029 120.329 120.400 -0.167 0.000 2.296 124 K HA -0.048 4.272 4.320 -0.000 0.000 0.200 124 K C 0.960 177.787 176.600 0.378 0.000 1.048 124 K CA 0.783 57.080 56.287 0.017 0.000 0.966 124 K CB 0.181 32.650 32.500 -0.051 0.000 0.754 124 K HN 0.135 nan 8.250 nan 0.000 0.466 125 F N 0.520 120.456 119.950 -0.023 0.000 2.678 125 F HA 0.293 4.820 4.527 -0.000 0.000 0.305 125 F C 1.272 177.062 175.800 -0.018 0.000 1.090 125 F CA -0.810 57.176 58.000 -0.024 0.000 1.272 125 F CB -0.471 38.519 39.000 -0.017 0.000 1.060 125 F HN -0.227 nan 8.300 nan 0.000 0.576 126 R N 1.630 122.214 120.500 0.140 0.000 3.371 126 R HA -0.040 4.300 4.340 -0.000 0.000 0.268 126 R C 0.423 176.759 176.300 0.060 0.000 1.028 126 R CA 0.468 56.611 56.100 0.070 0.000 1.150 126 R CB 0.003 30.321 30.300 0.030 0.000 1.064 126 R HN 0.022 nan 8.270 nan 0.000 0.503 127 K N -2.877 117.543 120.400 0.035 0.000 7.082 127 K HA -0.200 4.120 4.320 -0.000 0.000 0.594 127 K C -0.654 175.959 176.600 0.021 0.000 2.575 127 K CA 1.012 57.313 56.287 0.023 0.000 2.012 127 K CB -1.066 31.447 32.500 0.020 0.000 2.349 127 K HN 0.835 nan 8.250 nan 0.000 0.193 128 A N 0.412 123.240 122.820 0.013 0.000 5.810 128 A HA 0.814 5.134 4.320 -0.000 0.000 0.151 128 A C -0.533 177.054 177.584 0.005 0.000 0.903 128 A CA 0.987 53.031 52.037 0.010 0.000 1.207 128 A CB 0.611 19.618 19.000 0.013 0.000 2.339 128 A HN 1.491 nan 8.150 nan 0.000 1.102 129 S N 0.000 115.702 115.700 0.004 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.201 58.200 0.002 0.000 1.107 129 S CB 0.000 63.201 63.200 0.001 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517