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 3kiq_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 0.000 176.538 176.600 -0.104 0.000 0.988 11 K CA 0.000 56.223 56.287 -0.106 0.000 0.838 11 K CB 0.000 32.475 32.500 -0.042 0.000 1.064 12 R N 2.249 122.726 120.500 -0.039 0.000 2.500 12 R HA -0.093 4.247 4.340 -0.000 0.000 0.281 12 R C -0.831 175.470 176.300 0.000 0.000 0.953 12 R CA 1.194 57.288 56.100 -0.009 0.000 1.108 12 R CB 0.229 30.543 30.300 0.024 0.000 0.901 12 R HN 0.289 nan 8.270 nan 0.000 0.410 13 Q N 2.248 122.051 119.800 0.004 0.000 2.456 13 Q HA 0.587 4.927 4.340 -0.000 0.000 0.283 13 Q C -1.415 174.614 176.000 0.048 0.000 1.084 13 Q CA -1.136 54.688 55.803 0.036 0.000 0.801 13 Q CB 2.750 31.479 28.738 -0.016 0.000 1.434 13 Q HN 0.520 nan 8.270 nan 0.000 0.419 14 V N -2.976 116.981 119.914 0.071 0.000 3.048 14 V HA 0.760 4.880 4.120 -0.000 0.000 0.303 14 V C -0.224 175.901 176.094 0.052 0.000 1.214 14 V CA -0.403 61.928 62.300 0.052 0.000 0.984 14 V CB 1.327 33.180 31.823 0.051 0.000 1.054 14 V HN 0.936 nan 8.190 nan 0.000 0.430 15 A N 1.989 124.829 122.820 0.034 0.000 1.984 15 A HA 0.341 4.661 4.320 -0.000 0.000 0.214 15 A C 1.403 179.000 177.584 0.022 0.000 1.173 15 A CA 1.187 53.241 52.037 0.028 0.000 0.673 15 A CB -0.157 18.854 19.000 0.019 0.000 0.830 15 A HN 1.128 nan 8.150 nan 0.000 0.453 16 S N -0.648 115.064 115.700 0.019 0.000 2.475 16 S HA 0.580 5.050 4.470 -0.000 0.000 0.281 16 S C 0.290 174.898 174.600 0.014 0.000 1.198 16 S CA 0.050 58.257 58.200 0.012 0.000 1.063 16 S CB 0.776 63.981 63.200 0.009 0.000 0.972 16 S HN 0.717 nan 8.310 nan 0.000 0.486 17 G N 3.378 112.180 108.800 0.004 0.000 3.107 17 G HA2 0.663 4.623 3.960 -0.000 0.000 0.233 17 G HA3 0.663 4.623 3.960 -0.000 0.000 0.233 17 G C -1.312 173.574 174.900 -0.023 0.000 1.168 17 G CA -0.629 44.472 45.100 0.002 0.000 0.801 17 G HN 0.691 nan 8.290 nan 0.000 0.605 18 R N -1.216 119.264 120.500 -0.033 0.000 2.643 18 R HA 0.627 4.967 4.340 -0.000 0.000 0.269 18 R C -1.726 174.513 176.300 -0.101 0.000 1.037 18 R CA -0.547 55.495 56.100 -0.097 0.000 0.894 18 R CB 2.170 32.395 30.300 -0.125 0.000 1.238 18 R HN 0.909 nan 8.270 nan 0.000 0.459 19 A N 3.031 125.744 122.820 -0.178 0.000 2.353 19 A HA 0.564 4.884 4.320 -0.000 0.000 0.299 19 A C -1.845 175.628 177.584 -0.185 0.000 1.089 19 A CA -0.425 51.550 52.037 -0.104 0.000 0.736 19 A CB 0.792 19.761 19.000 -0.051 0.000 1.195 19 A HN 0.634 nan 8.150 nan 0.000 0.447 20 Y N 1.678 121.999 120.300 0.035 0.000 2.341 20 Y HA 0.567 5.117 4.550 -0.000 0.000 0.337 20 Y C -0.280 175.658 175.900 0.063 0.000 1.014 20 Y CA -0.441 57.687 58.100 0.046 0.000 1.111 20 Y CB 1.856 40.343 38.460 0.046 0.000 1.194 20 Y HN 0.511 nan 8.280 nan 0.000 0.462 21 I N 3.278 123.982 120.570 0.223 0.000 2.355 21 I HA 0.160 4.330 4.170 -0.000 0.000 0.288 21 I C -0.686 175.538 176.117 0.178 0.000 0.999 21 I CA -0.667 60.729 61.300 0.160 0.000 1.163 21 I CB 0.864 38.912 38.000 0.080 0.000 1.316 21 I HN 0.518 nan 8.210 nan 0.000 0.454 22 H N 5.814 124.932 119.070 0.080 0.000 2.685 22 H HA 0.768 5.324 4.556 0.000 0.000 0.286 22 H C -0.597 174.756 175.328 0.041 0.000 1.102 22 H CA -0.486 55.595 56.048 0.055 0.000 1.254 22 H CB 0.834 30.622 29.762 0.042 0.000 1.397 22 H HN 0.675 nan 8.280 nan 0.000 0.473 23 A N 4.313 127.013 122.820 -0.201 0.000 2.277 23 A HA 0.490 4.810 4.320 -0.000 0.000 0.318 23 A C -0.554 176.880 177.584 -0.251 0.000 1.339 23 A CA -0.414 51.526 52.037 -0.163 0.000 0.875 23 A CB 0.126 19.052 19.000 -0.122 0.000 1.158 23 A HN 0.697 nan 8.150 nan 0.000 0.514 24 S N 1.999 117.607 115.700 -0.153 0.000 2.519 24 S HA 0.482 4.952 4.470 -0.000 0.000 0.309 24 S C 0.421 175.060 174.600 0.065 0.000 1.100 24 S CA -0.583 57.597 58.200 -0.034 0.000 1.059 24 S CB 0.365 63.599 63.200 0.056 0.000 1.008 24 S HN 0.509 nan 8.310 nan 0.000 0.478 25 Y N 2.191 122.484 120.300 -0.011 0.000 2.309 25 Y HA -0.275 4.275 4.550 -0.000 0.000 0.276 25 Y C 2.347 178.258 175.900 0.019 0.000 1.267 25 Y CA 1.877 59.977 58.100 -0.001 0.000 1.218 25 Y CB -0.539 37.917 38.460 -0.007 0.000 0.951 25 Y HN 0.694 nan 8.280 nan 0.000 0.548 26 N N -0.205 118.614 118.700 0.200 0.000 2.299 26 N HA 0.017 4.757 4.740 -0.000 0.000 0.187 26 N C -0.543 175.029 175.510 0.103 0.000 1.099 26 N CA 0.435 53.566 53.050 0.134 0.000 0.867 26 N CB 0.110 38.673 38.487 0.127 0.000 0.974 26 N HN 0.459 nan 8.380 nan 0.000 0.477 27 N N -1.846 116.913 118.700 0.099 0.000 4.310 27 N HA 0.085 4.825 4.740 -0.000 0.000 0.212 27 N C -2.090 173.478 175.510 0.096 0.000 1.277 27 N CA -0.296 52.813 53.050 0.098 0.000 0.854 27 N CB 0.531 39.086 38.487 0.113 0.000 1.480 27 N HN -0.250 nan 8.380 nan 0.000 0.489 28 T N 1.668 116.281 114.554 0.099 0.000 2.876 28 T HA 0.671 5.021 4.350 -0.000 0.000 0.289 28 T C -0.914 173.869 174.700 0.139 0.000 1.014 28 T CA -0.504 61.656 62.100 0.100 0.000 0.986 28 T CB 0.844 69.748 68.868 0.060 0.000 1.021 28 T HN 0.500 nan 8.240 nan 0.000 0.458 29 I N 2.876 123.553 120.570 0.178 0.000 2.571 29 I HA 0.627 4.797 4.170 -0.000 0.000 0.289 29 I C -1.369 174.868 176.117 0.200 0.000 1.115 29 I CA -1.158 60.264 61.300 0.203 0.000 1.045 29 I CB 1.381 39.504 38.000 0.204 0.000 1.238 29 I HN 0.518 nan 8.210 nan 0.000 0.424 30 V N 3.039 123.064 119.914 0.185 0.000 2.459 30 V HA 0.669 4.789 4.120 -0.000 0.000 0.295 30 V C -0.275 175.942 176.094 0.205 0.000 1.029 30 V CA -0.375 62.026 62.300 0.168 0.000 0.874 30 V CB 1.295 33.179 31.823 0.101 0.000 0.985 30 V HN 0.793 nan 8.190 nan 0.000 0.438 31 T N 5.612 120.298 114.554 0.220 0.000 2.840 31 T HA 0.666 5.016 4.350 -0.000 0.000 0.287 31 T C -0.634 174.193 174.700 0.212 0.000 0.991 31 T CA -0.304 61.938 62.100 0.238 0.000 0.964 31 T CB 0.532 69.521 68.868 0.201 0.000 0.954 31 T HN 0.642 nan 8.240 nan 0.000 0.438 32 I N 5.390 126.042 120.570 0.135 0.000 2.315 32 I HA 0.347 4.517 4.170 -0.000 0.000 0.291 32 I C 1.239 177.403 176.117 0.079 0.000 1.006 32 I CA -0.536 60.811 61.300 0.079 0.000 1.265 32 I CB 1.539 39.545 38.000 0.010 0.000 1.387 32 I HN 0.661 nan 8.210 nan 0.000 0.475 33 T N 1.003 115.620 114.554 0.106 0.000 2.876 33 T HA 0.525 4.875 4.350 -0.000 0.000 0.277 33 T C -0.350 174.385 174.700 0.057 0.000 0.997 33 T CA -0.805 61.355 62.100 0.100 0.000 0.966 33 T CB 1.599 70.574 68.868 0.179 0.000 1.312 33 T HN 0.539 nan 8.240 nan 0.000 0.598 34 D N -0.848 119.589 120.400 0.061 0.000 2.564 34 D HA 0.417 5.057 4.640 -0.000 0.000 0.273 34 D C -2.107 174.219 176.300 0.045 0.000 1.192 34 D CA -2.337 51.692 54.000 0.049 0.000 1.080 34 D CB -0.439 40.394 40.800 0.055 0.000 1.160 34 D HN 0.220 nan 8.370 nan 0.000 0.607 35 P HA -0.053 nan 4.420 nan 0.000 0.222 35 P C -0.048 177.274 177.300 0.037 0.000 1.142 35 P CA 1.141 64.257 63.100 0.028 0.000 0.788 35 P CB 0.148 31.863 31.700 0.024 0.000 0.767 36 D N -2.878 117.550 120.400 0.047 0.000 2.479 36 D HA 0.220 4.860 4.640 -0.000 0.000 0.218 36 D C 1.454 177.796 176.300 0.069 0.000 1.177 36 D CA 0.410 54.440 54.000 0.051 0.000 0.830 36 D CB 0.271 41.094 40.800 0.039 0.000 1.014 36 D HN 0.058 nan 8.370 nan 0.000 0.503 37 G N 1.132 109.991 108.800 0.098 0.000 2.175 37 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.244 37 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.244 37 G C 0.288 175.245 174.900 0.094 0.000 0.982 37 G CA -0.486 44.699 45.100 0.141 0.000 0.641 37 G HN 0.246 nan 8.290 nan 0.000 0.527 38 N N 2.353 121.093 118.700 0.066 0.000 2.405 38 N HA 0.324 5.064 4.740 -0.000 0.000 0.260 38 N C -2.737 172.804 175.510 0.053 0.000 1.152 38 N CA -0.940 52.138 53.050 0.047 0.000 0.948 38 N CB 0.990 39.501 38.487 0.041 0.000 1.111 38 N HN 0.087 nan 8.380 nan 0.000 0.485 39 P HA -0.074 nan 4.420 nan 0.000 0.253 39 P C 0.739 178.060 177.300 0.035 0.000 1.159 39 P CA 0.196 63.330 63.100 0.057 0.000 0.779 39 P CB 0.401 32.129 31.700 0.046 0.000 0.745 40 I N 1.221 121.786 120.570 -0.008 0.000 2.585 40 I HA 0.078 4.248 4.170 -0.000 0.000 0.254 40 I C 1.190 177.155 176.117 -0.253 0.000 1.129 40 I CA 1.456 62.674 61.300 -0.136 0.000 1.455 40 I CB -0.681 37.214 38.000 -0.176 0.000 1.111 40 I HN 0.315 nan 8.210 nan 0.000 0.433 41 T N 0.977 115.461 114.554 -0.116 0.000 2.831 41 T HA 0.420 4.770 4.350 -0.000 0.000 0.333 41 T C -2.312 172.419 174.700 0.052 0.000 1.684 41 T CA -0.727 61.309 62.100 -0.106 0.000 1.049 41 T CB 1.242 69.933 68.868 -0.294 0.000 1.518 41 T HN 0.279 nan 8.240 nan 0.000 0.491 42 W N 1.376 122.633 121.300 -0.071 0.000 3.047 42 W HA 0.854 5.514 4.660 -0.000 0.000 0.341 42 W C -1.387 175.112 176.519 -0.034 0.000 1.225 42 W CA -1.011 56.311 57.345 -0.039 0.000 1.150 42 W CB 0.894 30.335 29.460 -0.030 0.000 1.470 42 W HN 0.852 nan 8.180 nan 0.000 0.578 43 S N 0.609 116.299 115.700 -0.017 0.000 2.587 43 S HA 0.700 5.170 4.470 -0.000 0.000 0.269 43 S C -1.189 173.502 174.600 0.151 0.000 1.154 43 S CA 0.049 58.115 58.200 -0.223 0.000 0.824 43 S CB 1.234 64.293 63.200 -0.235 0.000 1.118 43 S HN 1.146 nan 8.310 nan 0.000 0.462 44 S N 0.589 116.356 115.700 0.112 0.000 2.615 44 S HA 0.603 5.073 4.470 -0.000 0.000 0.269 44 S C 1.073 175.732 174.600 0.097 0.000 1.161 44 S CA -0.171 58.132 58.200 0.170 0.000 0.817 44 S CB 0.562 63.939 63.200 0.294 0.000 1.131 44 S HN 1.394 nan 8.310 nan 0.000 0.467 45 G N 0.345 109.207 108.800 0.104 0.000 2.517 45 G HA2 0.020 3.980 3.960 -0.000 0.000 0.222 45 G HA3 0.020 3.980 3.960 -0.000 0.000 0.222 45 G C 1.163 176.135 174.900 0.121 0.000 1.109 45 G CA 1.070 46.232 45.100 0.104 0.000 0.746 45 G HN 1.269 nan 8.290 nan 0.000 0.576 46 G N 0.143 109.021 108.800 0.130 0.000 2.408 46 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.215 46 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.215 46 G C 1.692 176.645 174.900 0.088 0.000 1.156 46 G CA 0.911 46.087 45.100 0.126 0.000 0.793 46 G HN 0.305 nan 8.290 nan 0.000 0.535 47 V N 1.820 121.774 119.914 0.068 0.000 2.568 47 V HA -0.078 4.042 4.120 -0.000 0.000 0.253 47 V C 1.430 177.485 176.094 -0.066 0.000 1.072 47 V CA 0.559 62.840 62.300 -0.032 0.000 1.084 47 V CB -0.586 31.138 31.823 -0.166 0.000 0.676 47 V HN 0.183 nan 8.190 nan 0.000 0.469 48 I N 0.518 121.049 120.570 -0.065 0.000 2.886 48 I HA 0.259 4.429 4.170 -0.000 0.000 0.299 48 I C 1.992 178.052 176.117 -0.095 0.000 1.044 48 I CA 0.292 61.514 61.300 -0.130 0.000 1.310 48 I CB -0.013 37.858 38.000 -0.215 0.000 1.441 48 I HN 0.179 nan 8.210 nan 0.000 0.578 49 G N 3.181 111.891 108.800 -0.150 0.000 2.568 49 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.220 49 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.220 49 G C 0.651 175.599 174.900 0.080 0.000 1.104 49 G CA 0.361 45.423 45.100 -0.064 0.000 0.738 49 G HN 0.566 nan 8.290 nan 0.000 0.574 50 Y N 0.024 120.332 120.300 0.014 0.000 2.411 50 Y HA 0.302 4.852 4.550 0.000 0.000 0.333 50 Y C 0.764 176.683 175.900 0.032 0.000 1.186 50 Y CA -0.372 57.745 58.100 0.028 0.000 1.381 50 Y CB 0.798 39.273 38.460 0.026 0.000 1.273 50 Y HN -0.064 nan 8.280 nan 0.000 0.546 51 K N 2.273 122.794 120.400 0.201 0.000 2.553 51 K HA 0.523 4.843 4.320 -0.000 0.000 0.250 51 K C -0.187 176.448 176.600 0.058 0.000 0.953 51 K CA 0.213 56.566 56.287 0.111 0.000 0.800 51 K CB 1.598 34.155 32.500 0.094 0.000 1.243 51 K HN 0.884 nan 8.250 nan 0.000 0.435 52 G N 2.018 110.848 108.800 0.051 0.000 2.893 52 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.222 52 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.222 52 G C 0.572 175.484 174.900 0.021 0.000 1.345 52 G CA 0.349 45.467 45.100 0.029 0.000 1.129 52 G HN 0.859 nan 8.290 nan 0.000 0.560 53 S N 0.356 116.055 115.700 -0.002 0.000 2.421 53 S HA 0.124 4.594 4.470 -0.000 0.000 0.224 53 S C 2.000 176.581 174.600 -0.032 0.000 1.035 53 S CA 1.223 59.422 58.200 -0.003 0.000 0.953 53 S CB -0.121 63.074 63.200 -0.008 0.000 0.810 53 S HN 0.658 nan 8.310 nan 0.000 0.497 54 R N 1.685 122.127 120.500 -0.097 0.000 2.249 54 R HA 0.049 4.389 4.340 -0.000 0.000 0.230 54 R C 1.979 178.189 176.300 -0.150 0.000 1.121 54 R CA 1.158 57.123 56.100 -0.225 0.000 0.997 54 R CB -0.279 29.733 30.300 -0.480 0.000 0.867 54 R HN 0.516 nan 8.270 nan 0.000 0.465 55 K N -0.533 119.859 120.400 -0.015 0.000 2.217 55 K HA -0.032 4.288 4.320 -0.000 0.000 0.202 55 K C 1.873 178.518 176.600 0.075 0.000 1.051 55 K CA 1.120 57.456 56.287 0.083 0.000 0.952 55 K CB 0.096 32.656 32.500 0.099 0.000 0.736 55 K HN 0.239 nan 8.250 nan 0.000 0.453 56 G N 0.952 109.781 108.800 0.048 0.000 2.920 56 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.208 56 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.208 56 G C 0.420 175.344 174.900 0.041 0.000 1.159 56 G CA -0.030 45.101 45.100 0.051 0.000 0.784 56 G HN 0.158 nan 8.290 nan 0.000 0.535 57 T N 1.507 116.085 114.554 0.041 0.000 2.907 57 T HA 0.296 4.646 4.350 -0.000 0.000 0.298 57 T C -0.475 174.279 174.700 0.090 0.000 1.017 57 T CA -1.472 60.662 62.100 0.057 0.000 1.118 57 T CB 1.707 70.609 68.868 0.056 0.000 0.948 57 T HN -0.054 nan 8.240 nan 0.000 0.531 58 P HA -0.166 nan 4.420 nan 0.000 0.216 58 P C 1.131 178.514 177.300 0.138 0.000 1.150 58 P CA 1.176 64.329 63.100 0.087 0.000 0.837 58 P CB -0.131 31.611 31.700 0.070 0.000 0.786 59 Y N 1.584 121.928 120.300 0.072 0.000 2.181 59 Y HA -0.100 4.450 4.550 -0.000 0.000 0.288 59 Y C 2.546 178.526 175.900 0.133 0.000 1.146 59 Y CA 1.354 59.513 58.100 0.098 0.000 1.164 59 Y CB -1.232 37.306 38.460 0.130 0.000 0.982 59 Y HN -0.053 nan 8.280 nan 0.000 0.515 60 A N 0.765 123.636 122.820 0.085 0.000 1.877 60 A HA -0.101 4.219 4.320 -0.000 0.000 0.216 60 A C 2.462 180.020 177.584 -0.043 0.000 1.186 60 A CA 2.060 54.127 52.037 0.049 0.000 0.620 60 A CB -1.577 17.588 19.000 0.276 0.000 0.822 60 A HN 0.613 nan 8.150 nan 0.000 0.443 61 A N -1.009 121.819 122.820 0.012 0.000 2.076 61 A HA -0.195 4.125 4.320 -0.000 0.000 0.220 61 A C 2.109 179.676 177.584 -0.030 0.000 1.160 61 A CA 1.765 53.805 52.037 0.005 0.000 0.653 61 A CB -0.488 18.525 19.000 0.022 0.000 0.801 61 A HN 0.719 nan 8.150 nan 0.000 0.455 62 Q N -0.514 119.249 119.800 -0.063 0.000 1.941 62 Q HA -0.116 4.224 4.340 -0.000 0.000 0.201 62 Q C 1.918 177.843 176.000 -0.125 0.000 0.982 62 Q CA 1.229 56.989 55.803 -0.071 0.000 0.839 62 Q CB -0.236 28.473 28.738 -0.048 0.000 0.904 62 Q HN 0.485 nan 8.270 nan 0.000 0.427 63 L N 0.742 121.815 121.223 -0.250 0.000 2.054 63 L HA -0.312 4.028 4.340 -0.000 0.000 0.220 63 L C 2.522 179.302 176.870 -0.150 0.000 1.081 63 L CA 2.091 56.786 54.840 -0.241 0.000 0.780 63 L CB -1.928 39.909 42.059 -0.371 0.000 0.893 63 L HN 0.422 nan 8.230 nan 0.000 0.438 64 A N 0.112 122.862 122.820 -0.118 0.000 1.848 64 A HA -0.258 4.062 4.320 -0.000 0.000 0.217 64 A C 2.564 180.116 177.584 -0.053 0.000 1.220 64 A CA 2.758 54.755 52.037 -0.067 0.000 0.645 64 A CB -1.096 17.896 19.000 -0.013 0.000 0.842 64 A HN 0.444 nan 8.150 nan 0.000 0.451 65 A N -0.683 122.118 122.820 -0.032 0.000 1.958 65 A HA -0.160 4.160 4.320 -0.000 0.000 0.221 65 A C 2.219 179.781 177.584 -0.037 0.000 1.178 65 A CA 1.896 53.921 52.037 -0.021 0.000 0.642 65 A CB -0.738 18.255 19.000 -0.011 0.000 0.816 65 A HN 0.531 nan 8.150 nan 0.000 0.453 66 L N -0.918 120.274 121.223 -0.052 0.000 1.961 66 L HA -0.185 4.155 4.340 -0.000 0.000 0.209 66 L C 2.533 179.364 176.870 -0.065 0.000 1.075 66 L CA 1.852 56.661 54.840 -0.053 0.000 0.749 66 L CB -0.862 41.161 42.059 -0.059 0.000 0.890 66 L HN 0.484 nan 8.230 nan 0.000 0.433 67 D N 0.068 120.416 120.400 -0.087 0.000 2.280 67 D HA -0.209 4.431 4.640 -0.000 0.000 0.206 67 D C 1.885 178.117 176.300 -0.114 0.000 0.988 67 D CA 1.371 55.309 54.000 -0.103 0.000 0.886 67 D CB 0.426 41.148 40.800 -0.129 0.000 0.914 67 D HN 0.370 nan 8.370 nan 0.000 0.473 68 A N 0.849 123.609 122.820 -0.100 0.000 1.855 68 A HA 0.145 4.465 4.320 -0.000 0.000 0.213 68 A C 2.431 179.970 177.584 -0.075 0.000 1.195 68 A CA 1.698 53.675 52.037 -0.099 0.000 0.610 68 A CB -0.795 18.173 19.000 -0.054 0.000 0.837 68 A HN 0.276 nan 8.150 nan 0.000 0.444 69 A N -0.001 122.789 122.820 -0.050 0.000 1.902 69 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 69 A C 2.113 179.677 177.584 -0.034 0.000 1.181 69 A CA 2.000 54.016 52.037 -0.036 0.000 0.623 69 A CB -0.517 18.468 19.000 -0.025 0.000 0.818 69 A HN 0.547 nan 8.150 nan 0.000 0.443 70 K N -0.008 120.369 120.400 -0.040 0.000 2.218 70 K HA -0.204 4.116 4.320 -0.000 0.000 0.205 70 K C 1.802 178.388 176.600 -0.024 0.000 1.046 70 K CA 1.809 58.077 56.287 -0.031 0.000 0.933 70 K CB -0.134 32.342 32.500 -0.040 0.000 0.728 70 K HN 0.504 nan 8.250 nan 0.000 0.454 71 K N -0.412 119.959 120.400 -0.049 0.000 2.116 71 K HA 0.016 4.336 4.320 -0.000 0.000 0.203 71 K C 2.076 178.666 176.600 -0.017 0.000 1.052 71 K CA 0.867 57.127 56.287 -0.046 0.000 0.952 71 K CB 0.011 32.436 32.500 -0.124 0.000 0.729 71 K HN 0.151 nan 8.250 nan 0.000 0.446 72 A N 1.368 124.159 122.820 -0.049 0.000 2.015 72 A HA -0.123 4.197 4.320 -0.000 0.000 0.219 72 A C 2.076 179.699 177.584 0.064 0.000 1.163 72 A CA 1.147 53.169 52.037 -0.025 0.000 0.646 72 A CB -0.382 18.595 19.000 -0.038 0.000 0.806 72 A HN 0.126 nan 8.150 nan 0.000 0.448 73 M N -0.348 119.279 119.600 0.046 0.000 2.086 73 M HA -0.164 4.316 4.480 -0.000 0.000 0.261 73 M C 2.512 178.862 176.300 0.083 0.000 1.067 73 M CA 1.740 57.069 55.300 0.049 0.000 1.116 73 M CB -1.363 31.252 32.600 0.024 0.000 1.348 73 M HN 0.466 nan 8.290 nan 0.000 0.407 74 A N -0.964 121.922 122.820 0.109 0.000 2.076 74 A HA -0.180 4.140 4.320 -0.000 0.000 0.220 74 A C 1.497 179.172 177.584 0.151 0.000 1.160 74 A CA 1.382 53.491 52.037 0.120 0.000 0.653 74 A CB -0.859 18.225 19.000 0.141 0.000 0.801 74 A HN 0.528 nan 8.150 nan 0.000 0.455 75 Y N -1.094 119.201 120.300 -0.008 0.000 2.468 75 Y HA 0.367 4.917 4.550 0.000 0.000 0.268 75 Y C 1.714 177.614 175.900 -0.001 0.000 1.177 75 Y CA -0.105 57.994 58.100 -0.002 0.000 1.265 75 Y CB 0.061 38.522 38.460 0.002 0.000 1.103 75 Y HN 0.429 nan 8.280 nan 0.000 0.522 76 G N 0.295 109.167 108.800 0.120 0.000 2.132 76 G HA2 -0.323 3.636 3.960 -0.000 0.000 0.234 76 G HA3 -0.323 3.636 3.960 -0.000 0.000 0.234 76 G C 0.184 175.122 174.900 0.063 0.000 0.989 76 G CA 0.052 45.192 45.100 0.066 0.000 0.676 76 G HN 0.172 nan 8.290 nan 0.000 0.522 77 M N 0.764 120.408 119.600 0.073 0.000 2.219 77 M HA 0.503 4.983 4.480 -0.000 0.000 0.353 77 M C 1.215 177.530 176.300 0.026 0.000 1.304 77 M CA 0.819 56.146 55.300 0.044 0.000 1.115 77 M CB 0.708 33.328 32.600 0.033 0.000 1.664 77 M HN 0.350 nan 8.290 nan 0.000 0.459 78 Q N 1.353 121.163 119.800 0.017 0.000 2.534 78 Q HA 0.245 4.585 4.340 -0.000 0.000 0.207 78 Q C -0.355 175.646 176.000 0.002 0.000 0.735 78 Q CA 0.174 55.983 55.803 0.009 0.000 0.904 78 Q CB 0.552 29.296 28.738 0.009 0.000 1.294 78 Q HN 0.779 nan 8.270 nan 0.000 0.553 79 S N 1.171 116.872 115.700 0.001 0.000 2.498 79 S HA 0.657 5.127 4.470 -0.000 0.000 0.317 79 S C -0.402 174.192 174.600 -0.011 0.000 1.090 79 S CA -0.651 57.545 58.200 -0.006 0.000 1.089 79 S CB 1.638 64.835 63.200 -0.005 0.000 0.997 79 S HN 0.210 nan 8.310 nan 0.000 0.470 80 V N -0.315 119.587 119.914 -0.020 0.000 2.841 80 V HA 0.695 4.815 4.120 -0.000 0.000 0.310 80 V C -1.424 174.641 176.094 -0.049 0.000 1.090 80 V CA -1.018 61.262 62.300 -0.034 0.000 0.930 80 V CB 1.593 33.395 31.823 -0.036 0.000 1.014 80 V HN 0.751 nan 8.190 nan 0.000 0.425 81 D N 2.502 122.861 120.400 -0.068 0.000 2.264 81 D HA 0.626 5.266 4.640 -0.000 0.000 0.249 81 D C -0.289 175.936 176.300 -0.125 0.000 1.070 81 D CA -0.036 53.915 54.000 -0.082 0.000 0.912 81 D CB 1.958 42.709 40.800 -0.082 0.000 1.193 81 D HN 0.584 nan 8.370 nan 0.000 0.427 82 V N 2.737 122.587 119.914 -0.108 0.000 2.581 82 V HA 0.503 4.623 4.120 -0.000 0.000 0.303 82 V C -0.157 175.857 176.094 -0.133 0.000 1.041 82 V CA -0.621 61.605 62.300 -0.123 0.000 0.907 82 V CB 1.463 33.246 31.823 -0.065 0.000 0.994 82 V HN 0.432 nan 8.190 nan 0.000 0.442 83 I N 5.032 125.500 120.570 -0.170 0.000 2.534 83 I HA 0.530 4.700 4.170 -0.000 0.000 0.288 83 I C -0.659 175.481 176.117 0.038 0.000 1.077 83 I CA -0.849 60.399 61.300 -0.087 0.000 1.051 83 I CB 2.154 40.052 38.000 -0.170 0.000 1.234 83 I HN 0.467 nan 8.210 nan 0.000 0.425 84 V N 3.224 123.173 119.914 0.057 0.000 2.815 84 V HA 0.735 4.855 4.120 -0.000 0.000 0.314 84 V C -0.542 175.599 176.094 0.080 0.000 1.064 84 V CA -0.724 61.620 62.300 0.072 0.000 0.952 84 V CB 2.057 33.895 31.823 0.025 0.000 1.020 84 V HN 0.773 nan 8.190 nan 0.000 0.439 85 R N 1.886 122.427 120.500 0.068 0.000 2.538 85 R HA 0.723 5.063 4.340 -0.000 0.000 0.292 85 R C -0.062 176.196 176.300 -0.069 0.000 1.008 85 R CA -0.112 56.010 56.100 0.038 0.000 0.896 85 R CB 1.916 32.283 30.300 0.112 0.000 1.187 85 R HN 1.839 nan 8.270 nan 0.000 0.440 86 G N 1.520 110.281 108.800 -0.064 0.000 2.721 86 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.686 86 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.686 86 G C -0.489 174.323 174.900 -0.146 0.000 1.236 86 G CA -0.926 44.108 45.100 -0.110 0.000 0.786 86 G HN 0.465 nan 8.290 nan 0.000 0.616 87 T N 0.826 115.271 114.554 -0.181 0.000 2.904 87 T HA 0.795 5.145 4.350 -0.000 0.000 0.290 87 T C 0.921 175.313 174.700 -0.514 0.000 1.018 87 T CA 0.680 62.614 62.100 -0.277 0.000 1.075 87 T CB 1.726 70.443 68.868 -0.251 0.000 0.986 87 T HN 2.152 nan 8.240 nan 0.000 0.523 88 G N -0.755 107.784 108.800 -0.434 0.000 2.387 88 G HA2 0.534 4.494 3.960 -0.000 0.000 0.294 88 G HA3 0.534 4.494 3.960 -0.000 0.000 0.294 88 G C 0.412 175.176 174.900 -0.227 0.000 1.509 88 G CA -0.171 44.666 45.100 -0.439 0.000 0.806 88 G HN 0.723 nan 8.290 nan 0.000 0.546 89 A N -0.073 122.654 122.820 -0.155 0.000 1.851 89 A HA 0.243 4.563 4.320 -0.000 0.000 0.216 89 A C 2.355 179.915 177.584 -0.040 0.000 1.195 89 A CA 2.755 54.751 52.037 -0.067 0.000 0.622 89 A CB -0.896 18.091 19.000 -0.022 0.000 0.831 89 A HN 1.982 nan 8.150 nan 0.000 0.444 90 G N -1.438 107.346 108.800 -0.027 0.000 3.332 90 G HA2 0.119 4.079 3.960 -0.000 0.000 0.242 90 G HA3 0.119 4.079 3.960 -0.000 0.000 0.242 90 G C 1.222 176.111 174.900 -0.019 0.000 1.276 90 G CA 0.290 45.387 45.100 -0.005 0.000 0.988 90 G HN 0.371 nan 8.290 nan 0.000 0.517 91 R N 0.446 120.918 120.500 -0.046 0.000 2.064 91 R HA -0.037 4.303 4.340 -0.000 0.000 0.228 91 R C 2.092 178.377 176.300 -0.025 0.000 1.144 91 R CA 1.497 57.569 56.100 -0.047 0.000 0.932 91 R CB -0.262 29.990 30.300 -0.080 0.000 0.833 91 R HN 0.285 nan 8.270 nan 0.000 0.429 92 E N 0.545 120.731 120.200 -0.024 0.000 2.047 92 E HA -0.128 4.222 4.350 -0.000 0.000 0.191 92 E C 1.988 178.587 176.600 -0.002 0.000 0.987 92 E CA 1.041 57.434 56.400 -0.013 0.000 0.799 92 E CB -0.112 29.581 29.700 -0.013 0.000 0.752 92 E HN 0.206 nan 8.360 nan 0.000 0.449 93 Q N -0.461 119.341 119.800 0.004 0.000 2.308 93 Q HA -0.140 4.200 4.340 -0.000 0.000 0.209 93 Q C 1.843 177.851 176.000 0.012 0.000 0.985 93 Q CA 1.278 57.090 55.803 0.016 0.000 0.881 93 Q CB -0.222 28.535 28.738 0.032 0.000 0.917 93 Q HN 0.328 nan 8.270 nan 0.000 0.443 94 A N 0.221 123.045 122.820 0.006 0.000 1.874 94 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 94 A C 2.099 179.685 177.584 0.003 0.000 1.189 94 A CA 0.692 52.732 52.037 0.005 0.000 0.615 94 A CB -0.434 18.572 19.000 0.010 0.000 0.830 94 A HN 0.305 nan 8.150 nan 0.000 0.443 95 I N -0.463 120.107 120.570 0.001 0.000 2.099 95 I HA -0.317 3.853 4.170 -0.000 0.000 0.239 95 I C 2.745 178.861 176.117 -0.002 0.000 1.066 95 I CA 1.647 62.945 61.300 -0.003 0.000 1.324 95 I CB -0.619 37.377 38.000 -0.005 0.000 1.037 95 I HN 0.299 nan 8.210 nan 0.000 0.401 96 R N 1.186 121.686 120.500 0.001 0.000 2.136 96 R HA -0.231 4.109 4.340 -0.000 0.000 0.242 96 R C 2.344 178.647 176.300 0.004 0.000 1.131 96 R CA 1.936 58.038 56.100 0.004 0.000 0.937 96 R CB -0.867 29.438 30.300 0.008 0.000 0.863 96 R HN 0.432 nan 8.270 nan 0.000 0.435 97 A N 0.908 123.731 122.820 0.006 0.000 2.178 97 A HA -0.067 4.253 4.320 -0.000 0.000 0.218 97 A C 2.092 179.674 177.584 -0.004 0.000 1.157 97 A CA 0.926 52.965 52.037 0.003 0.000 0.689 97 A CB -0.334 18.666 19.000 0.001 0.000 0.787 97 A HN 0.206 nan 8.150 nan 0.000 0.465 98 L N -1.457 119.763 121.223 -0.005 0.000 2.084 98 L HA -0.162 4.178 4.340 -0.000 0.000 0.202 98 L C 2.831 179.696 176.870 -0.008 0.000 1.074 98 L CA 1.216 56.051 54.840 -0.008 0.000 0.757 98 L CB -0.669 41.385 42.059 -0.009 0.000 0.918 98 L HN 0.485 nan 8.230 nan 0.000 0.444 99 Q N 0.267 120.063 119.800 -0.007 0.000 2.014 99 Q HA -0.186 4.154 4.340 -0.000 0.000 0.207 99 Q C 1.273 177.271 176.000 -0.004 0.000 0.993 99 Q CA 1.745 57.544 55.803 -0.006 0.000 0.850 99 Q CB -0.360 28.375 28.738 -0.005 0.000 0.916 99 Q HN 0.471 nan 8.270 nan 0.000 0.417 100 A N 0.861 123.680 122.820 -0.002 0.000 3.051 100 A HA 0.173 4.493 4.320 -0.000 0.000 0.257 100 A C 0.716 178.299 177.584 -0.001 0.000 1.785 100 A CA 0.442 52.479 52.037 -0.000 0.000 1.420 100 A CB -0.457 18.545 19.000 0.003 0.000 1.063 100 A HN 0.367 nan 8.150 nan 0.000 0.630 101 S N -2.082 113.616 115.700 -0.004 0.000 2.700 101 S HA 0.440 4.910 4.470 -0.000 0.000 0.272 101 S C 1.008 175.604 174.600 -0.006 0.000 1.052 101 S CA 0.809 59.005 58.200 -0.006 0.000 1.317 101 S CB -0.070 63.123 63.200 -0.010 0.000 1.212 101 S HN 1.943 nan 8.310 nan 0.000 0.675 102 G N 1.176 109.973 108.800 -0.004 0.000 2.227 102 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.168 102 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.168 102 G C -0.423 174.476 174.900 -0.003 0.000 1.006 102 G CA -0.129 44.969 45.100 -0.003 0.000 0.684 102 G HN 0.386 nan 8.290 nan 0.000 0.489 103 L N 1.098 122.318 121.223 -0.005 0.000 2.317 103 L HA 0.551 4.891 4.340 -0.000 0.000 0.281 103 L C 0.430 177.296 176.870 -0.007 0.000 1.024 103 L CA -0.501 54.335 54.840 -0.006 0.000 0.810 103 L CB 1.620 43.673 42.059 -0.010 0.000 1.240 103 L HN 0.352 nan 8.230 nan 0.000 0.427 104 Q N 2.654 122.449 119.800 -0.007 0.000 2.441 104 Q HA 0.247 4.587 4.340 -0.000 0.000 0.234 104 Q C -0.208 175.785 176.000 -0.013 0.000 1.078 104 Q CA -0.521 55.277 55.803 -0.008 0.000 0.907 104 Q CB 0.895 29.629 28.738 -0.006 0.000 1.269 104 Q HN 0.551 nan 8.270 nan 0.000 0.502 105 V N 2.772 122.678 119.914 -0.014 0.000 2.357 105 V HA -0.019 4.101 4.120 -0.000 0.000 0.239 105 V C 0.919 177.001 176.094 -0.019 0.000 1.168 105 V CA 0.099 62.387 62.300 -0.019 0.000 1.262 105 V CB -0.499 31.313 31.823 -0.018 0.000 1.314 105 V HN 0.770 nan 8.190 nan 0.000 0.486 106 K N 3.065 123.453 120.400 -0.021 0.000 2.052 106 K HA -0.140 4.180 4.320 -0.000 0.000 0.215 106 K C 0.863 177.452 176.600 -0.019 0.000 1.053 106 K CA 1.968 58.244 56.287 -0.018 0.000 0.934 106 K CB -0.181 32.307 32.500 -0.020 0.000 0.717 106 K HN 0.974 nan 8.250 nan 0.000 0.450 107 S N -0.853 114.832 115.700 -0.026 0.000 2.565 107 S HA 0.490 4.960 4.470 -0.000 0.000 0.274 107 S C -1.313 173.268 174.600 -0.032 0.000 1.144 107 S CA -1.173 57.013 58.200 -0.024 0.000 0.849 107 S CB 1.207 64.395 63.200 -0.021 0.000 1.103 107 S HN 0.014 nan 8.310 nan 0.000 0.455 108 I N 1.825 122.380 120.570 -0.025 0.000 2.362 108 I HA 0.590 4.760 4.170 -0.000 0.000 0.289 108 I C -0.715 175.391 176.117 -0.019 0.000 0.994 108 I CA -0.521 60.763 61.300 -0.026 0.000 1.158 108 I CB 1.643 39.632 38.000 -0.019 0.000 1.315 108 I HN 0.639 nan 8.210 nan 0.000 0.451 109 V N 4.630 124.531 119.914 -0.022 0.000 2.604 109 V HA 0.386 4.506 4.120 -0.000 0.000 0.305 109 V C -0.657 175.440 176.094 0.005 0.000 1.043 109 V CA -0.764 61.532 62.300 -0.007 0.000 0.888 109 V CB 2.112 33.931 31.823 -0.007 0.000 0.995 109 V HN 0.686 nan 8.190 nan 0.000 0.429 110 D N 2.445 122.854 120.400 0.014 0.000 2.443 110 D HA 0.261 4.901 4.640 -0.000 0.000 0.221 110 D C -0.362 175.960 176.300 0.038 0.000 1.097 110 D CA -0.154 53.860 54.000 0.023 0.000 0.865 110 D CB 0.901 41.709 40.800 0.013 0.000 1.034 110 D HN 0.532 nan 8.370 nan 0.000 0.511 111 D N 3.288 123.723 120.400 0.059 0.000 3.163 111 D HA 0.108 4.748 4.640 -0.000 0.000 0.284 111 D C -0.582 175.759 176.300 0.069 0.000 1.368 111 D CA -0.380 53.662 54.000 0.071 0.000 0.895 111 D CB 0.008 40.870 40.800 0.103 0.000 1.061 111 D HN 0.214 nan 8.370 nan 0.000 0.496 112 T N 2.976 117.560 114.554 0.050 0.000 2.870 112 T HA 0.236 4.586 4.350 -0.000 0.000 0.300 112 T C -2.126 172.602 174.700 0.047 0.000 0.989 112 T CA -0.846 61.280 62.100 0.043 0.000 1.139 112 T CB 1.234 70.117 68.868 0.025 0.000 0.920 112 T HN 0.258 nan 8.240 nan 0.000 0.537 113 P HA 0.318 nan 4.420 nan 0.000 0.282 113 P C -0.937 176.384 177.300 0.034 0.000 1.274 113 P CA -0.347 62.773 63.100 0.034 0.000 0.770 113 P CB 0.928 32.646 31.700 0.030 0.000 0.867 114 V N 6.172 126.103 119.914 0.029 0.000 2.487 114 V HA 0.510 4.630 4.120 -0.000 0.000 0.298 114 V C -2.273 173.819 176.094 -0.004 0.000 1.028 114 V CA -2.226 60.101 62.300 0.045 0.000 0.860 114 V CB 1.729 33.604 31.823 0.087 0.000 0.991 114 V HN 0.527 nan 8.190 nan 0.000 0.427 115 P HA 0.435 nan 4.420 nan 0.000 0.282 115 P C -0.734 176.598 177.300 0.055 0.000 1.249 115 P CA -0.295 62.764 63.100 -0.067 0.000 0.806 115 P CB 0.803 32.494 31.700 -0.016 0.000 0.984 116 H N 1.199 120.281 119.070 0.019 0.000 2.770 116 H HA 0.223 4.779 4.556 -0.000 0.000 0.315 116 H C -0.043 175.294 175.328 0.016 0.000 1.127 116 H CA -0.424 55.633 56.048 0.016 0.000 1.155 116 H CB -1.347 28.423 29.762 0.014 0.000 1.397 116 H HN 0.572 nan 8.280 nan 0.000 0.538 117 N N -0.288 118.478 118.700 0.110 0.000 3.038 117 N HA -0.113 4.627 4.740 -0.000 0.000 0.257 117 N C 0.900 176.437 175.510 0.044 0.000 1.098 117 N CA 0.095 53.185 53.050 0.067 0.000 0.669 117 N CB -0.673 37.851 38.487 0.062 0.000 1.007 117 N HN 0.590 nan 8.380 nan 0.000 0.574 118 G N -0.297 108.518 108.800 0.025 0.000 2.670 118 G HA2 0.160 4.120 3.960 -0.000 0.000 0.219 118 G HA3 0.160 4.120 3.960 -0.000 0.000 0.219 118 G C 0.533 175.438 174.900 0.008 0.000 1.342 118 G CA 0.814 45.919 45.100 0.009 0.000 0.902 118 G HN 0.499 nan 8.290 nan 0.000 0.553 119 C N -0.032 119.270 119.300 0.005 0.000 2.351 119 C HA 0.695 5.155 4.460 -0.000 0.000 0.359 119 C C 0.689 175.683 174.990 0.007 0.000 1.193 119 C CA -1.018 58.000 59.018 0.001 0.000 2.270 119 C CB 1.161 28.895 27.740 -0.009 0.000 2.369 119 C HN 0.620 nan 8.230 nan 0.000 0.553 120 R N 1.532 122.033 120.500 0.001 0.000 2.491 120 R HA 0.369 4.709 4.340 -0.000 0.000 0.283 120 R C -2.439 173.859 176.300 -0.004 0.000 1.072 120 R CA -0.356 55.747 56.100 0.004 0.000 1.048 120 R CB 0.044 30.344 30.300 -0.001 0.000 0.983 120 R HN 0.524 nan 8.270 nan 0.000 0.450 121 P HA 0.189 nan 4.420 nan 0.000 0.278 121 P C -0.838 176.434 177.300 -0.047 0.000 1.266 121 P CA -0.640 62.456 63.100 -0.006 0.000 0.807 121 P CB 0.661 32.415 31.700 0.090 0.000 1.094 122 K N 0.203 120.514 120.400 -0.147 0.000 2.159 122 K HA -0.004 4.316 4.320 -0.000 0.000 0.242 122 K C 1.351 177.923 176.600 -0.047 0.000 1.043 122 K CA -0.037 56.162 56.287 -0.146 0.000 0.856 122 K CB 0.143 32.469 32.500 -0.289 0.000 1.072 122 K HN 0.330 nan 8.250 nan 0.000 0.514 123 K N 1.332 121.715 120.400 -0.028 0.000 2.057 123 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 123 K C 2.018 178.660 176.600 0.069 0.000 1.050 123 K CA 1.459 57.756 56.287 0.017 0.000 0.935 123 K CB 0.052 32.556 32.500 0.006 0.000 0.715 123 K HN 0.346 nan 8.250 nan 0.000 0.439 124 K N -0.128 120.333 120.400 0.102 0.000 2.044 124 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 124 K C 1.432 178.232 176.600 0.333 0.000 1.049 124 K CA 1.507 57.920 56.287 0.210 0.000 0.927 124 K CB -0.110 32.566 32.500 0.294 0.000 0.713 124 K HN 0.098 nan 8.250 nan 0.000 0.443 125 F N 0.458 120.381 119.950 -0.045 0.000 2.816 125 F HA 0.110 4.637 4.527 -0.000 0.000 0.302 125 F C 1.264 177.049 175.800 -0.025 0.000 1.178 125 F CA 0.413 58.388 58.000 -0.042 0.000 1.421 125 F CB -0.028 38.950 39.000 -0.038 0.000 1.114 125 F HN -0.072 nan 8.300 nan 0.000 0.573 126 R N 0.378 120.972 120.500 0.157 0.000 2.903 126 R HA 0.133 4.473 4.340 -0.000 0.000 0.363 126 R C 1.230 177.559 176.300 0.049 0.000 1.161 126 R CA -0.043 56.108 56.100 0.085 0.000 1.109 126 R CB 0.116 30.454 30.300 0.063 0.000 1.399 126 R HN -0.151 nan 8.270 nan 0.000 0.587 127 K N -0.178 120.244 120.400 0.038 0.000 2.366 127 K HA 0.089 4.409 4.320 -0.000 0.000 0.198 127 K C 0.514 177.121 176.600 0.013 0.000 1.044 127 K CA 0.299 56.597 56.287 0.018 0.000 0.973 127 K CB 0.447 32.949 32.500 0.004 0.000 0.767 127 K HN 0.198 nan 8.250 nan 0.000 0.475 128 A N 2.079 124.908 122.820 0.016 0.000 2.343 128 A HA 0.214 4.534 4.320 -0.000 0.000 0.305 128 A C 0.653 178.247 177.584 0.017 0.000 1.308 128 A CA -0.182 51.862 52.037 0.013 0.000 0.949 128 A CB 0.194 19.202 19.000 0.013 0.000 1.148 128 A HN 0.163 nan 8.150 nan 0.000 0.545 129 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 63.205 63.200 0.009 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517