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 3pys_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 0.000 176.666 176.600 0.110 0.000 0.988 11 K CA 0.000 56.374 56.287 0.145 0.000 0.838 11 K CB 0.000 32.540 32.500 0.067 0.000 1.064 12 R N 2.391 122.942 120.500 0.085 0.000 2.734 12 R HA 0.053 4.393 4.340 -0.000 0.000 0.266 12 R C -0.717 175.637 176.300 0.090 0.000 1.044 12 R CA 0.430 56.562 56.100 0.054 0.000 1.128 12 R CB 0.512 30.837 30.300 0.043 0.000 1.010 12 R HN -0.000 nan 8.270 nan 0.000 0.461 13 Q N 1.587 121.414 119.800 0.045 0.000 2.259 13 Q HA 0.387 4.727 4.340 -0.000 0.000 0.249 13 Q C -1.040 174.996 176.000 0.059 0.000 0.914 13 Q CA -0.380 55.463 55.803 0.066 0.000 0.904 13 Q CB 2.062 30.809 28.738 0.015 0.000 1.213 13 Q HN 0.482 nan 8.270 nan 0.000 0.428 14 V N -1.416 118.540 119.914 0.070 0.000 2.932 14 V HA 0.741 4.861 4.120 -0.000 0.000 0.307 14 V C 0.175 176.294 176.094 0.042 0.000 1.147 14 V CA -0.575 61.753 62.300 0.047 0.000 0.951 14 V CB 1.471 33.321 31.823 0.045 0.000 1.031 14 V HN 0.776 nan 8.190 nan 0.000 0.426 15 A N 1.795 124.632 122.820 0.028 0.000 1.929 15 A HA 0.144 4.464 4.320 -0.000 0.000 0.216 15 A C 1.457 179.052 177.584 0.017 0.000 1.176 15 A CA 1.600 53.650 52.037 0.022 0.000 0.628 15 A CB -0.240 18.769 19.000 0.015 0.000 0.816 15 A HN 1.023 nan 8.150 nan 0.000 0.444 16 S N -1.118 114.592 115.700 0.016 0.000 2.525 16 S HA 0.576 5.046 4.470 -0.000 0.000 0.278 16 S C 0.177 174.784 174.600 0.012 0.000 1.234 16 S CA 0.095 58.300 58.200 0.010 0.000 1.058 16 S CB 0.912 64.117 63.200 0.008 0.000 0.983 16 S HN 0.885 nan 8.310 nan 0.000 0.495 17 G N 2.666 111.467 108.800 0.002 0.000 2.706 17 G HA2 0.669 4.629 3.960 -0.000 0.000 0.307 17 G HA3 0.669 4.629 3.960 -0.000 0.000 0.307 17 G C -1.622 173.264 174.900 -0.025 0.000 1.307 17 G CA -0.794 44.307 45.100 0.001 0.000 0.790 17 G HN 0.742 nan 8.290 nan 0.000 0.503 18 R N -1.152 119.328 120.500 -0.034 0.000 2.566 18 R HA 0.655 4.995 4.340 -0.000 0.000 0.271 18 R C -1.385 174.849 176.300 -0.110 0.000 1.071 18 R CA -0.309 55.727 56.100 -0.106 0.000 0.915 18 R CB 1.945 32.175 30.300 -0.117 0.000 1.228 18 R HN 1.086 nan 8.270 nan 0.000 0.449 19 A N 3.926 126.635 122.820 -0.185 0.000 2.311 19 A HA 0.523 4.843 4.320 -0.000 0.000 0.306 19 A C -1.702 175.776 177.584 -0.177 0.000 1.189 19 A CA -0.415 51.558 52.037 -0.106 0.000 0.791 19 A CB 0.554 19.521 19.000 -0.055 0.000 1.172 19 A HN 0.675 nan 8.150 nan 0.000 0.481 20 Y N 1.951 122.267 120.300 0.027 0.000 2.328 20 Y HA 0.522 5.072 4.550 -0.000 0.000 0.337 20 Y C -0.208 175.720 175.900 0.046 0.000 1.008 20 Y CA -0.356 57.763 58.100 0.032 0.000 1.129 20 Y CB 1.662 40.144 38.460 0.038 0.000 1.185 20 Y HN 0.528 nan 8.280 nan 0.000 0.476 21 I N 3.295 123.986 120.570 0.202 0.000 2.339 21 I HA 0.166 4.336 4.170 -0.000 0.000 0.290 21 I C -0.592 175.599 176.117 0.124 0.000 0.994 21 I CA -0.612 60.766 61.300 0.130 0.000 1.191 21 I CB 0.913 38.946 38.000 0.055 0.000 1.343 21 I HN 0.521 nan 8.210 nan 0.000 0.458 22 H N 5.395 124.493 119.070 0.046 0.000 2.685 22 H HA 0.677 5.233 4.556 -0.000 0.000 0.286 22 H C -0.199 175.118 175.328 -0.018 0.000 1.102 22 H CA -0.446 55.607 56.048 0.008 0.000 1.254 22 H CB 0.914 30.674 29.762 -0.003 0.000 1.397 22 H HN 0.705 nan 8.280 nan 0.000 0.473 23 A N 4.554 127.250 122.820 -0.207 0.000 2.910 23 A HA 0.277 4.597 4.320 -0.000 0.000 0.316 23 A C 0.507 177.948 177.584 -0.239 0.000 1.493 23 A CA -0.299 51.642 52.037 -0.160 0.000 1.150 23 A CB -0.326 18.575 19.000 -0.165 0.000 1.159 23 A HN 0.629 nan 8.150 nan 0.000 0.526 24 S N 0.560 116.200 115.700 -0.100 0.000 2.641 24 S HA 0.369 4.839 4.470 -0.000 0.000 0.261 24 S C 0.887 175.365 174.600 -0.204 0.000 1.257 24 S CA -0.007 58.127 58.200 -0.111 0.000 0.983 24 S CB 0.223 63.478 63.200 0.092 0.000 0.990 24 S HN 0.554 nan 8.310 nan 0.000 0.572 25 Y N 0.571 120.888 120.300 0.028 0.000 2.397 25 Y HA 0.188 4.738 4.550 -0.000 0.000 0.292 25 Y C 1.864 177.785 175.900 0.035 0.000 1.115 25 Y CA 0.719 58.831 58.100 0.020 0.000 1.208 25 Y CB -0.113 38.352 38.460 0.009 0.000 1.046 25 Y HN 0.622 nan 8.280 nan 0.000 0.552 26 N N -0.087 118.731 118.700 0.198 0.000 2.230 26 N HA 0.067 4.807 4.740 -0.000 0.000 0.202 26 N C -0.788 174.786 175.510 0.106 0.000 1.119 26 N CA 0.030 53.163 53.050 0.138 0.000 0.851 26 N CB 0.394 38.959 38.487 0.129 0.000 0.990 26 N HN 0.087 nan 8.380 nan 0.000 0.497 27 N N -0.684 118.076 118.700 0.100 0.000 6.915 27 N HA -0.045 4.695 4.740 -0.000 0.000 0.101 27 N C -2.030 173.534 175.510 0.091 0.000 0.926 27 N CA -0.086 53.021 53.050 0.095 0.000 1.258 27 N CB 0.207 38.753 38.487 0.098 0.000 1.306 27 N HN -0.177 nan 8.380 nan 0.000 1.197 28 T N 3.732 118.335 114.554 0.082 0.000 2.895 28 T HA 0.830 5.180 4.350 -0.000 0.000 0.283 28 T C -0.152 174.611 174.700 0.104 0.000 1.014 28 T CA -0.539 61.611 62.100 0.084 0.000 1.037 28 T CB 0.515 69.408 68.868 0.042 0.000 1.006 28 T HN 0.529 nan 8.240 nan 0.000 0.468 29 I N 0.406 121.057 120.570 0.134 0.000 2.913 29 I HA 0.846 5.016 4.170 -0.000 0.000 0.302 29 I C -1.582 174.631 176.117 0.159 0.000 1.246 29 I CA -1.309 60.076 61.300 0.142 0.000 1.010 29 I CB 2.194 40.270 38.000 0.126 0.000 1.259 29 I HN 0.476 nan 8.210 nan 0.000 0.434 30 V N 1.284 121.296 119.914 0.163 0.000 2.789 30 V HA 0.773 4.893 4.120 -0.000 0.000 0.311 30 V C -0.468 175.749 176.094 0.205 0.000 1.073 30 V CA -0.388 62.010 62.300 0.164 0.000 0.921 30 V CB 1.284 33.175 31.823 0.113 0.000 1.009 30 V HN 0.934 nan 8.190 nan 0.000 0.426 31 T N 4.697 119.377 114.554 0.210 0.000 2.848 31 T HA 0.719 5.069 4.350 -0.000 0.000 0.285 31 T C -0.748 174.072 174.700 0.200 0.000 0.995 31 T CA -0.489 61.746 62.100 0.226 0.000 0.970 31 T CB 0.827 69.789 68.868 0.156 0.000 0.976 31 T HN 0.709 nan 8.240 nan 0.000 0.441 32 I N 4.552 125.205 120.570 0.138 0.000 2.339 32 I HA 0.451 4.621 4.170 -0.000 0.000 0.290 32 I C 0.575 176.735 176.117 0.072 0.000 0.994 32 I CA -0.866 60.483 61.300 0.080 0.000 1.191 32 I CB 1.611 39.621 38.000 0.017 0.000 1.343 32 I HN 0.593 nan 8.210 nan 0.000 0.458 33 T N 2.198 116.808 114.554 0.094 0.000 2.930 33 T HA 0.413 4.763 4.350 -0.000 0.000 0.290 33 T C -0.467 174.269 174.700 0.059 0.000 1.052 33 T CA -0.691 61.463 62.100 0.090 0.000 1.017 33 T CB 2.041 71.004 68.868 0.157 0.000 1.137 33 T HN 0.737 nan 8.240 nan 0.000 0.511 34 D N 1.845 122.278 120.400 0.055 0.000 2.414 34 D HA 0.354 4.994 4.640 -0.000 0.000 0.251 34 D C -1.588 174.739 176.300 0.045 0.000 1.252 34 D CA -1.273 52.754 54.000 0.046 0.000 0.999 34 D CB 0.040 40.869 40.800 0.049 0.000 1.093 34 D HN 0.231 nan 8.370 nan 0.000 0.515 35 P HA -0.171 nan 4.420 nan 0.000 0.216 35 P C 0.571 177.894 177.300 0.039 0.000 1.157 35 P CA 1.368 64.486 63.100 0.029 0.000 0.880 35 P CB -0.024 31.690 31.700 0.023 0.000 0.791 36 D N -1.562 118.862 120.400 0.040 0.000 2.097 36 D HA -0.051 4.589 4.640 -0.000 0.000 0.195 36 D C 1.595 177.929 176.300 0.057 0.000 0.989 36 D CA 2.027 56.052 54.000 0.041 0.000 0.827 36 D CB -0.577 40.243 40.800 0.034 0.000 0.966 36 D HN 0.304 nan 8.370 nan 0.000 0.456 37 G N 0.240 109.083 108.800 0.071 0.000 2.215 37 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.187 37 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.187 37 G C -0.756 174.186 174.900 0.070 0.000 1.039 37 G CA -0.624 44.536 45.100 0.101 0.000 0.771 37 G HN 0.243 nan 8.290 nan 0.000 0.507 38 N N 2.080 120.814 118.700 0.057 0.000 2.558 38 N HA 0.540 5.280 4.740 -0.000 0.000 0.242 38 N C -2.811 172.727 175.510 0.046 0.000 0.979 38 N CA -1.514 51.560 53.050 0.040 0.000 0.931 38 N CB 1.724 40.231 38.487 0.033 0.000 1.122 38 N HN -0.026 nan 8.380 nan 0.000 0.508 39 P HA -0.153 nan 4.420 nan 0.000 0.261 39 P C 0.335 177.658 177.300 0.038 0.000 1.140 39 P CA 0.477 63.612 63.100 0.058 0.000 0.757 39 P CB 0.449 32.181 31.700 0.053 0.000 0.735 40 I N 0.352 120.915 120.570 -0.011 0.000 3.616 40 I HA 0.188 4.358 4.170 -0.000 0.000 0.296 40 I C 1.111 177.078 176.117 -0.250 0.000 1.226 40 I CA 1.009 62.218 61.300 -0.151 0.000 1.394 40 I CB -0.702 37.154 38.000 -0.240 0.000 1.171 40 I HN 0.320 nan 8.210 nan 0.000 0.442 41 T N 0.908 115.395 114.554 -0.111 0.000 2.718 41 T HA 0.533 4.883 4.350 -0.000 0.000 0.306 41 T C -2.333 172.435 174.700 0.114 0.000 1.485 41 T CA -0.588 61.457 62.100 -0.092 0.000 0.997 41 T CB 1.644 70.340 68.868 -0.286 0.000 1.504 41 T HN 0.342 nan 8.240 nan 0.000 0.497 42 W N 0.154 121.408 121.300 -0.077 0.000 2.959 42 W HA 0.801 5.461 4.660 -0.000 0.000 0.358 42 W C -1.248 175.246 176.519 -0.041 0.000 1.228 42 W CA -0.729 56.589 57.345 -0.045 0.000 1.183 42 W CB 0.615 30.053 29.460 -0.037 0.000 1.467 42 W HN 0.888 nan 8.180 nan 0.000 0.578 43 S N 0.349 116.201 115.700 0.253 0.000 2.683 43 S HA 0.712 5.182 4.470 -0.000 0.000 0.269 43 S C -1.194 173.539 174.600 0.222 0.000 1.165 43 S CA 0.265 58.526 58.200 0.102 0.000 0.840 43 S CB 0.903 64.047 63.200 -0.093 0.000 1.169 43 S HN 1.501 nan 8.310 nan 0.000 0.490 44 S N -0.493 115.284 115.700 0.128 0.000 2.643 44 S HA 0.523 4.993 4.470 -0.000 0.000 0.266 44 S C 0.961 175.603 174.600 0.071 0.000 1.130 44 S CA 0.015 58.292 58.200 0.129 0.000 0.817 44 S CB 0.354 63.672 63.200 0.196 0.000 1.107 44 S HN 1.612 nan 8.310 nan 0.000 0.471 45 G N 0.350 109.203 108.800 0.088 0.000 2.462 45 G HA2 0.134 4.094 3.960 -0.000 0.000 0.220 45 G HA3 0.134 4.094 3.960 -0.000 0.000 0.220 45 G C 1.201 176.158 174.900 0.095 0.000 1.121 45 G CA 1.093 46.258 45.100 0.108 0.000 0.758 45 G HN 1.331 nan 8.290 nan 0.000 0.559 46 G N 0.324 109.180 108.800 0.094 0.000 2.396 46 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.214 46 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.214 46 G C 1.743 176.652 174.900 0.015 0.000 1.166 46 G CA 0.995 46.140 45.100 0.075 0.000 0.793 46 G HN 0.284 nan 8.290 nan 0.000 0.533 47 V N 1.702 121.631 119.914 0.025 0.000 2.392 47 V HA -0.188 3.932 4.120 -0.000 0.000 0.249 47 V C 2.788 178.816 176.094 -0.110 0.000 1.059 47 V CA 1.104 63.379 62.300 -0.042 0.000 1.051 47 V CB -0.433 31.343 31.823 -0.078 0.000 0.658 47 V HN 0.227 nan 8.190 nan 0.000 0.455 48 I N 0.543 121.033 120.570 -0.133 0.000 2.127 48 I HA -0.083 4.087 4.170 -0.000 0.000 0.241 48 I C 1.914 177.847 176.117 -0.307 0.000 1.075 48 I CA 2.032 63.190 61.300 -0.236 0.000 1.334 48 I CB -1.326 36.494 38.000 -0.299 0.000 1.040 48 I HN 0.515 nan 8.210 nan 0.000 0.405 49 G N -2.589 106.025 108.800 -0.310 0.000 3.268 49 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.220 49 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.220 49 G C 0.140 174.943 174.900 -0.160 0.000 0.942 49 G CA -0.552 44.395 45.100 -0.254 0.000 0.918 49 G HN 0.258 nan 8.290 nan 0.000 0.658 50 Y N 0.196 120.501 120.300 0.009 0.000 2.613 50 Y HA 0.772 5.322 4.550 -0.000 0.000 0.359 50 Y C 0.725 176.641 175.900 0.027 0.000 1.289 50 Y CA -0.822 57.291 58.100 0.021 0.000 1.460 50 Y CB 1.165 39.638 38.460 0.021 0.000 1.622 50 Y HN -0.144 nan 8.280 nan 0.000 0.631 51 K N -0.696 119.848 120.400 0.241 0.000 2.579 51 K HA 0.307 4.627 4.320 -0.000 0.000 0.257 51 K C -0.103 176.544 176.600 0.079 0.000 0.950 51 K CA 0.199 56.561 56.287 0.126 0.000 0.862 51 K CB 1.915 34.476 32.500 0.103 0.000 1.317 51 K HN 0.861 nan 8.250 nan 0.000 0.436 52 G N 1.722 110.564 108.800 0.071 0.000 3.024 52 G HA2 -0.461 3.499 3.960 -0.000 0.000 0.339 52 G HA3 -0.461 3.499 3.960 -0.000 0.000 0.339 52 G C 1.040 175.969 174.900 0.047 0.000 1.200 52 G CA 1.252 46.384 45.100 0.054 0.000 0.968 52 G HN 0.692 nan 8.290 nan 0.000 0.593 53 S N 0.581 116.295 115.700 0.024 0.000 2.371 53 S HA 0.083 4.553 4.470 -0.000 0.000 0.221 53 S C 2.093 176.679 174.600 -0.024 0.000 1.036 53 S CA 1.331 59.538 58.200 0.011 0.000 0.965 53 S CB -0.270 62.931 63.200 0.002 0.000 0.845 53 S HN 0.688 nan 8.310 nan 0.000 0.475 54 R N 1.800 122.248 120.500 -0.086 0.000 2.139 54 R HA 0.010 4.350 4.340 -0.000 0.000 0.243 54 R C 2.158 178.343 176.300 -0.192 0.000 1.145 54 R CA 1.328 57.275 56.100 -0.255 0.000 0.976 54 R CB -0.344 29.661 30.300 -0.491 0.000 0.866 54 R HN 0.434 nan 8.270 nan 0.000 0.449 55 K N -0.219 120.186 120.400 0.007 0.000 2.442 55 K HA -0.082 4.238 4.320 -0.000 0.000 0.198 55 K C 1.881 178.537 176.600 0.093 0.000 1.044 55 K CA 1.039 57.407 56.287 0.135 0.000 0.948 55 K CB -0.015 32.571 32.500 0.143 0.000 0.762 55 K HN 0.330 nan 8.250 nan 0.000 0.472 56 G N 0.640 109.472 108.800 0.052 0.000 2.623 56 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.214 56 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.214 56 G C 0.459 175.390 174.900 0.053 0.000 1.138 56 G CA -0.019 45.118 45.100 0.062 0.000 0.794 56 G HN 0.145 nan 8.290 nan 0.000 0.535 57 T N 2.888 117.462 114.554 0.032 0.000 2.934 57 T HA 0.171 4.521 4.350 -0.000 0.000 0.306 57 T C -0.932 173.823 174.700 0.092 0.000 1.042 57 T CA -0.575 61.556 62.100 0.052 0.000 1.145 57 T CB 1.860 70.748 68.868 0.034 0.000 0.982 57 T HN 0.036 nan 8.240 nan 0.000 0.544 58 P HA -0.141 nan 4.420 nan 0.000 0.220 58 P C 1.218 178.611 177.300 0.156 0.000 1.148 58 P CA 0.873 64.033 63.100 0.100 0.000 0.803 58 P CB -0.001 31.749 31.700 0.083 0.000 0.782 59 Y N 2.039 122.375 120.300 0.060 0.000 2.128 59 Y HA -0.166 4.384 4.550 -0.000 0.000 0.284 59 Y C 2.541 178.517 175.900 0.128 0.000 1.154 59 Y CA 1.410 59.560 58.100 0.085 0.000 1.149 59 Y CB -1.336 37.179 38.460 0.092 0.000 0.976 59 Y HN -0.052 nan 8.280 nan 0.000 0.505 60 A N 0.798 123.619 122.820 0.001 0.000 1.883 60 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 60 A C 2.503 180.057 177.584 -0.049 0.000 1.186 60 A CA 2.287 54.305 52.037 -0.032 0.000 0.624 60 A CB -1.620 17.540 19.000 0.266 0.000 0.822 60 A HN 0.655 nan 8.150 nan 0.000 0.444 61 A N -0.911 121.922 122.820 0.023 0.000 2.032 61 A HA -0.263 4.057 4.320 -0.000 0.000 0.221 61 A C 2.152 179.738 177.584 0.003 0.000 1.165 61 A CA 1.975 54.026 52.037 0.024 0.000 0.645 61 A CB -0.530 18.495 19.000 0.041 0.000 0.807 61 A HN 0.736 nan 8.150 nan 0.000 0.453 62 Q N -0.266 119.528 119.800 -0.009 0.000 1.946 62 Q HA -0.089 4.251 4.340 -0.000 0.000 0.199 62 Q C 2.046 178.008 176.000 -0.065 0.000 0.979 62 Q CA 1.382 57.182 55.803 -0.005 0.000 0.834 62 Q CB -0.279 28.500 28.738 0.068 0.000 0.899 62 Q HN 0.657 nan 8.270 nan 0.000 0.431 63 L N 0.736 121.852 121.223 -0.178 0.000 2.089 63 L HA -0.253 4.087 4.340 -0.000 0.000 0.213 63 L C 2.567 179.361 176.870 -0.128 0.000 1.079 63 L CA 1.143 55.863 54.840 -0.199 0.000 0.758 63 L CB -1.031 40.806 42.059 -0.370 0.000 0.891 63 L HN 0.323 nan 8.230 nan 0.000 0.433 64 A N 0.698 123.459 122.820 -0.098 0.000 1.824 64 A HA -0.141 4.179 4.320 -0.000 0.000 0.215 64 A C 2.630 180.193 177.584 -0.034 0.000 1.209 64 A CA 1.867 53.871 52.037 -0.054 0.000 0.614 64 A CB -1.093 17.902 19.000 -0.009 0.000 0.852 64 A HN 0.362 nan 8.150 nan 0.000 0.447 65 A N -0.556 122.256 122.820 -0.012 0.000 2.009 65 A HA -0.174 4.146 4.320 -0.000 0.000 0.222 65 A C 2.186 179.760 177.584 -0.015 0.000 1.175 65 A CA 1.889 53.925 52.037 -0.002 0.000 0.651 65 A CB -0.753 18.250 19.000 0.006 0.000 0.815 65 A HN 0.519 nan 8.150 nan 0.000 0.459 66 L N -1.108 120.099 121.223 -0.026 0.000 1.961 66 L HA -0.173 4.167 4.340 -0.000 0.000 0.209 66 L C 2.504 179.349 176.870 -0.042 0.000 1.075 66 L CA 1.835 56.657 54.840 -0.028 0.000 0.749 66 L CB -0.919 41.123 42.059 -0.029 0.000 0.890 66 L HN 0.411 nan 8.230 nan 0.000 0.433 67 D N -0.037 120.325 120.400 -0.063 0.000 2.203 67 D HA -0.206 4.434 4.640 -0.000 0.000 0.199 67 D C 1.893 178.142 176.300 -0.086 0.000 0.997 67 D CA 1.481 55.431 54.000 -0.082 0.000 0.863 67 D CB 0.213 40.947 40.800 -0.110 0.000 0.928 67 D HN 0.338 nan 8.370 nan 0.000 0.458 68 A N 0.633 123.412 122.820 -0.068 0.000 1.821 68 A HA 0.163 4.483 4.320 -0.000 0.000 0.215 68 A C 2.482 180.035 177.584 -0.051 0.000 1.214 68 A CA 2.303 54.304 52.037 -0.061 0.000 0.608 68 A CB -1.435 17.556 19.000 -0.015 0.000 0.862 68 A HN 0.282 nan 8.150 nan 0.000 0.448 69 A N 0.046 122.849 122.820 -0.029 0.000 1.927 69 A HA -0.294 4.026 4.320 -0.000 0.000 0.220 69 A C 2.135 179.708 177.584 -0.018 0.000 1.185 69 A CA 2.660 54.685 52.037 -0.020 0.000 0.639 69 A CB -0.687 18.306 19.000 -0.011 0.000 0.820 69 A HN 0.657 nan 8.150 nan 0.000 0.451 70 K N -0.101 120.284 120.400 -0.024 0.000 2.020 70 K HA -0.253 4.067 4.320 -0.000 0.000 0.212 70 K C 2.016 178.612 176.600 -0.007 0.000 1.050 70 K CA 2.107 58.384 56.287 -0.017 0.000 0.929 70 K CB -0.249 32.234 32.500 -0.028 0.000 0.714 70 K HN 0.505 nan 8.250 nan 0.000 0.443 71 K N 0.091 120.476 120.400 -0.026 0.000 2.026 71 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 71 K C 2.287 178.905 176.600 0.031 0.000 1.048 71 K CA 1.180 57.464 56.287 -0.005 0.000 0.929 71 K CB -0.288 32.167 32.500 -0.074 0.000 0.713 71 K HN 0.279 nan 8.250 nan 0.000 0.439 72 A N 1.792 124.591 122.820 -0.036 0.000 1.927 72 A HA -0.263 4.057 4.320 -0.000 0.000 0.220 72 A C 2.201 179.825 177.584 0.067 0.000 1.185 72 A CA 1.978 53.998 52.037 -0.030 0.000 0.639 72 A CB -0.643 18.334 19.000 -0.038 0.000 0.820 72 A HN 0.228 nan 8.150 nan 0.000 0.451 73 M N -0.801 118.830 119.600 0.052 0.000 2.080 73 M HA -0.190 4.290 4.480 -0.000 0.000 0.260 73 M C 2.272 178.624 176.300 0.088 0.000 1.068 73 M CA 1.618 56.952 55.300 0.056 0.000 1.109 73 M CB -0.533 32.085 32.600 0.030 0.000 1.342 73 M HN 0.467 nan 8.290 nan 0.000 0.405 74 A N -1.360 121.523 122.820 0.107 0.000 2.263 74 A HA -0.108 4.212 4.320 -0.000 0.000 0.205 74 A C 0.674 178.337 177.584 0.131 0.000 1.226 74 A CA 0.764 52.858 52.037 0.095 0.000 0.810 74 A CB -0.846 18.198 19.000 0.073 0.000 0.784 74 A HN 0.540 nan 8.150 nan 0.000 0.486 75 Y N -1.027 119.268 120.300 -0.008 0.000 2.681 75 Y HA 0.376 4.926 4.550 -0.000 0.000 0.267 75 Y C 1.645 177.545 175.900 -0.000 0.000 1.166 75 Y CA -0.228 57.870 58.100 -0.003 0.000 1.209 75 Y CB 0.168 38.629 38.460 0.001 0.000 1.161 75 Y HN 0.429 nan 8.280 nan 0.000 0.534 76 G N 0.351 109.213 108.800 0.103 0.000 2.168 76 G HA2 -0.376 3.584 3.960 -0.000 0.000 0.263 76 G HA3 -0.376 3.584 3.960 -0.000 0.000 0.263 76 G C 0.406 175.344 174.900 0.064 0.000 0.977 76 G CA 0.303 45.439 45.100 0.061 0.000 0.659 76 G HN 0.236 nan 8.290 nan 0.000 0.533 77 M N 0.721 120.371 119.600 0.084 0.000 2.248 77 M HA 0.467 4.947 4.480 -0.000 0.000 0.345 77 M C 1.213 177.532 176.300 0.033 0.000 1.243 77 M CA 1.003 56.335 55.300 0.054 0.000 1.090 77 M CB 0.698 33.325 32.600 0.047 0.000 1.683 77 M HN 0.358 nan 8.290 nan 0.000 0.450 78 Q N 1.190 121.003 119.800 0.021 0.000 2.570 78 Q HA 0.219 4.559 4.340 -0.000 0.000 0.222 78 Q C -0.218 175.785 176.000 0.005 0.000 0.769 78 Q CA 0.197 56.008 55.803 0.013 0.000 0.934 78 Q CB 0.480 29.225 28.738 0.012 0.000 1.309 78 Q HN 0.825 nan 8.270 nan 0.000 0.565 79 S N 0.833 116.535 115.700 0.003 0.000 2.578 79 S HA 0.585 5.055 4.470 -0.000 0.000 0.283 79 S C -0.098 174.496 174.600 -0.010 0.000 1.195 79 S CA -0.638 57.559 58.200 -0.004 0.000 1.050 79 S CB 1.831 65.028 63.200 -0.005 0.000 1.012 79 S HN 0.202 nan 8.310 nan 0.000 0.511 80 V N -1.023 118.878 119.914 -0.021 0.000 2.881 80 V HA 0.318 4.438 4.120 -0.000 0.000 0.254 80 V C -1.348 174.712 176.094 -0.057 0.000 0.880 80 V CA -1.116 61.163 62.300 -0.035 0.000 0.926 80 V CB 0.266 32.071 31.823 -0.031 0.000 1.033 80 V HN 0.833 nan 8.190 nan 0.000 0.501 81 D N 2.487 122.847 120.400 -0.066 0.000 2.502 81 D HA 0.163 4.803 4.640 -0.000 0.000 0.249 81 D C 0.399 176.618 176.300 -0.135 0.000 1.188 81 D CA 0.443 54.393 54.000 -0.083 0.000 0.890 81 D CB 1.936 42.689 40.800 -0.077 0.000 1.140 81 D HN 0.383 nan 8.370 nan 0.000 0.505 82 V N 3.814 123.659 119.914 -0.115 0.000 2.607 82 V HA 0.348 4.468 4.120 -0.000 0.000 0.289 82 V C 0.566 176.560 176.094 -0.167 0.000 1.053 82 V CA -0.511 61.705 62.300 -0.140 0.000 0.996 82 V CB 1.097 32.872 31.823 -0.081 0.000 0.995 82 V HN 0.364 nan 8.190 nan 0.000 0.476 83 I N 5.619 126.049 120.570 -0.234 0.000 2.534 83 I HA 0.511 4.681 4.170 -0.000 0.000 0.288 83 I C -0.610 175.486 176.117 -0.034 0.000 1.077 83 I CA -0.914 60.287 61.300 -0.165 0.000 1.051 83 I CB 1.997 39.833 38.000 -0.275 0.000 1.234 83 I HN 0.414 nan 8.210 nan 0.000 0.425 84 V N 3.070 122.988 119.914 0.006 0.000 2.581 84 V HA 0.739 4.859 4.120 -0.000 0.000 0.303 84 V C -0.487 175.616 176.094 0.015 0.000 1.041 84 V CA -0.683 61.630 62.300 0.021 0.000 0.907 84 V CB 1.897 33.712 31.823 -0.013 0.000 0.994 84 V HN 0.822 nan 8.190 nan 0.000 0.442 85 R N 2.391 122.876 120.500 -0.025 0.000 2.574 85 R HA 0.806 5.146 4.340 -0.000 0.000 0.288 85 R C -0.215 175.941 176.300 -0.240 0.000 1.004 85 R CA -0.180 55.856 56.100 -0.107 0.000 0.895 85 R CB 2.138 32.381 30.300 -0.095 0.000 1.191 85 R HN 1.679 nan 8.270 nan 0.000 0.444 86 G N 0.902 109.568 108.800 -0.223 0.000 3.313 86 G HA2 -0.138 3.822 3.960 -0.000 0.000 0.659 86 G HA3 -0.138 3.822 3.960 -0.000 0.000 0.659 86 G C -0.112 174.651 174.900 -0.229 0.000 1.286 86 G CA -0.959 43.971 45.100 -0.283 0.000 1.077 86 G HN 0.465 nan 8.290 nan 0.000 0.551 87 T N 1.875 116.288 114.554 -0.236 0.000 3.584 87 T HA 0.384 4.734 4.350 -0.000 0.000 0.252 87 T C 1.646 176.172 174.700 -0.290 0.000 1.103 87 T CA 0.761 62.747 62.100 -0.190 0.000 0.977 87 T CB -0.138 68.666 68.868 -0.106 0.000 1.044 87 T HN 1.187 nan 8.240 nan 0.000 0.589 88 G N 0.719 109.299 108.800 -0.365 0.000 2.636 88 G HA2 0.465 4.425 3.960 -0.000 0.000 0.246 88 G HA3 0.465 4.425 3.960 -0.000 0.000 0.246 88 G C -0.004 174.797 174.900 -0.166 0.000 1.216 88 G CA -0.681 44.181 45.100 -0.397 0.000 0.854 88 G HN 0.475 nan 8.290 nan 0.000 0.572 89 A N 0.149 122.918 122.820 -0.086 0.000 2.774 89 A HA 0.637 4.957 4.320 -0.000 0.000 0.326 89 A C 1.016 178.604 177.584 0.008 0.000 1.478 89 A CA 0.333 52.369 52.037 -0.000 0.000 1.099 89 A CB -0.414 18.622 19.000 0.060 0.000 1.148 89 A HN 2.168 nan 8.150 nan 0.000 0.519 90 G N 1.257 110.056 108.800 -0.000 0.000 3.268 90 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.220 90 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.220 90 G C 1.031 175.932 174.900 0.001 0.000 0.942 90 G CA 0.235 45.345 45.100 0.016 0.000 0.918 90 G HN 0.632 nan 8.290 nan 0.000 0.658 91 R N 1.116 121.604 120.500 -0.021 0.000 2.075 91 R HA -0.127 4.213 4.340 -0.000 0.000 0.230 91 R C 2.365 178.658 176.300 -0.012 0.000 1.140 91 R CA 2.596 58.678 56.100 -0.030 0.000 0.928 91 R CB -0.159 30.110 30.300 -0.051 0.000 0.834 91 R HN 0.377 nan 8.270 nan 0.000 0.429 92 E N 0.295 120.491 120.200 -0.007 0.000 2.208 92 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 92 E C 1.949 178.553 176.600 0.008 0.000 0.988 92 E CA 0.796 57.195 56.400 -0.001 0.000 0.828 92 E CB -0.526 29.173 29.700 -0.001 0.000 0.763 92 E HN 0.290 nan 8.360 nan 0.000 0.478 93 Q N 0.408 120.218 119.800 0.017 0.000 2.124 93 Q HA 0.002 4.342 4.340 -0.000 0.000 0.202 93 Q C 2.139 178.155 176.000 0.026 0.000 0.977 93 Q CA 1.691 57.511 55.803 0.029 0.000 0.850 93 Q CB -0.373 28.392 28.738 0.045 0.000 0.901 93 Q HN 0.447 nan 8.270 nan 0.000 0.429 94 A N 0.812 123.644 122.820 0.019 0.000 1.908 94 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 94 A C 2.084 179.675 177.584 0.012 0.000 1.181 94 A CA 1.463 53.511 52.037 0.017 0.000 0.627 94 A CB -0.667 18.344 19.000 0.018 0.000 0.818 94 A HN 0.393 nan 8.150 nan 0.000 0.445 95 I N -1.521 119.053 120.570 0.006 0.000 2.163 95 I HA -0.216 3.954 4.170 -0.000 0.000 0.240 95 I C 2.541 178.660 176.117 0.004 0.000 1.081 95 I CA 0.979 62.279 61.300 0.001 0.000 1.353 95 I CB -0.655 37.342 38.000 -0.005 0.000 1.054 95 I HN 0.165 nan 8.210 nan 0.000 0.407 96 R N 1.405 121.910 120.500 0.009 0.000 2.165 96 R HA -0.232 4.108 4.340 -0.000 0.000 0.254 96 R C 2.312 178.621 176.300 0.015 0.000 1.153 96 R CA 1.913 58.021 56.100 0.013 0.000 0.971 96 R CB -1.119 29.193 30.300 0.021 0.000 0.878 96 R HN 0.512 nan 8.270 nan 0.000 0.449 97 A N 0.730 123.561 122.820 0.017 0.000 2.015 97 A HA -0.038 4.282 4.320 -0.000 0.000 0.219 97 A C 2.323 179.912 177.584 0.008 0.000 1.163 97 A CA 0.805 52.852 52.037 0.016 0.000 0.646 97 A CB -0.339 18.669 19.000 0.015 0.000 0.806 97 A HN 0.210 nan 8.150 nan 0.000 0.448 98 L N -0.542 120.683 121.223 0.004 0.000 2.291 98 L HA -0.155 4.185 4.340 -0.000 0.000 0.214 98 L C 2.622 179.491 176.870 -0.002 0.000 1.120 98 L CA 0.469 55.308 54.840 -0.002 0.000 0.799 98 L CB -0.440 41.614 42.059 -0.007 0.000 0.925 98 L HN 0.408 nan 8.230 nan 0.000 0.446 99 Q N 0.530 120.331 119.800 0.001 0.000 1.916 99 Q HA -0.104 4.236 4.340 -0.000 0.000 0.203 99 Q C 2.467 178.470 176.000 0.005 0.000 0.983 99 Q CA 1.702 57.506 55.803 0.002 0.000 0.846 99 Q CB -0.779 27.962 28.738 0.004 0.000 0.909 99 Q HN 0.411 nan 8.270 nan 0.000 0.427 100 A N 1.835 124.660 122.820 0.009 0.000 2.139 100 A HA -0.214 4.106 4.320 -0.000 0.000 0.221 100 A C 2.383 179.972 177.584 0.009 0.000 1.159 100 A CA 1.978 54.022 52.037 0.011 0.000 0.662 100 A CB -0.778 18.233 19.000 0.018 0.000 0.796 100 A HN 0.540 nan 8.150 nan 0.000 0.463 101 S N -0.663 115.041 115.700 0.006 0.000 2.365 101 S HA 0.156 4.626 4.470 -0.000 0.000 0.225 101 S C 1.457 176.059 174.600 0.003 0.000 1.039 101 S CA 1.406 59.607 58.200 0.003 0.000 1.033 101 S CB -1.176 62.024 63.200 -0.000 0.000 0.887 101 S HN 2.221 nan 8.310 nan 0.000 0.447 102 G N 0.971 109.772 108.800 0.003 0.000 2.898 102 G HA2 0.165 4.125 3.960 -0.000 0.000 0.267 102 G HA3 0.165 4.125 3.960 -0.000 0.000 0.267 102 G C -1.007 173.895 174.900 0.002 0.000 1.061 102 G CA -0.125 44.977 45.100 0.003 0.000 1.230 102 G HN 0.891 nan 8.290 nan 0.000 0.569 103 L N -0.196 121.027 121.223 0.000 0.000 2.735 103 L HA 0.424 4.764 4.340 -0.000 0.000 0.258 103 L C -0.039 176.829 176.870 -0.004 0.000 0.920 103 L CA -0.821 54.019 54.840 -0.000 0.000 0.958 103 L CB 1.937 43.995 42.059 -0.001 0.000 1.499 103 L HN 0.566 nan 8.230 nan 0.000 0.441 104 Q N 2.619 122.417 119.800 -0.004 0.000 2.381 104 Q HA 0.352 4.692 4.340 -0.000 0.000 0.243 104 Q C -0.107 175.887 176.000 -0.011 0.000 1.154 104 Q CA -0.279 55.520 55.803 -0.006 0.000 0.899 104 Q CB 0.726 29.462 28.738 -0.004 0.000 1.396 104 Q HN 0.576 nan 8.270 nan 0.000 0.485 105 V N 3.557 123.462 119.914 -0.014 0.000 2.434 105 V HA -0.014 4.106 4.120 -0.000 0.000 0.281 105 V C 0.978 177.059 176.094 -0.021 0.000 1.005 105 V CA 0.459 62.746 62.300 -0.021 0.000 1.089 105 V CB 0.881 32.691 31.823 -0.022 0.000 0.978 105 V HN 0.881 nan 8.190 nan 0.000 0.474 106 K N 4.334 124.719 120.400 -0.025 0.000 2.283 106 K HA 0.002 4.322 4.320 -0.000 0.000 0.202 106 K C 0.813 177.397 176.600 -0.025 0.000 1.048 106 K CA 1.180 57.453 56.287 -0.023 0.000 0.948 106 K CB 0.091 32.577 32.500 -0.024 0.000 0.742 106 K HN 1.115 nan 8.250 nan 0.000 0.458 107 S N -1.593 114.087 115.700 -0.033 0.000 2.682 107 S HA 0.386 4.856 4.470 -0.000 0.000 0.280 107 S C -1.374 173.203 174.600 -0.039 0.000 1.207 107 S CA -1.122 57.059 58.200 -0.032 0.000 0.987 107 S CB 0.838 64.019 63.200 -0.031 0.000 1.263 107 S HN 0.017 nan 8.310 nan 0.000 0.494 108 I N 1.387 121.936 120.570 -0.036 0.000 2.599 108 I HA 0.486 4.656 4.170 -0.000 0.000 0.285 108 I C -1.471 174.626 176.117 -0.033 0.000 1.168 108 I CA -0.643 60.635 61.300 -0.038 0.000 1.060 108 I CB 1.971 39.955 38.000 -0.027 0.000 1.249 108 I HN 0.613 nan 8.210 nan 0.000 0.442 109 V N 3.299 123.189 119.914 -0.040 0.000 2.864 109 V HA 0.460 4.580 4.120 -0.000 0.000 0.314 109 V C -0.855 175.229 176.094 -0.016 0.000 1.073 109 V CA -0.635 61.650 62.300 -0.025 0.000 0.956 109 V CB 2.625 34.432 31.823 -0.026 0.000 1.023 109 V HN 0.605 nan 8.190 nan 0.000 0.435 110 D N 1.302 121.698 120.400 -0.006 0.000 2.472 110 D HA 0.333 4.973 4.640 -0.000 0.000 0.234 110 D C 0.309 176.616 176.300 0.012 0.000 1.088 110 D CA -0.134 53.865 54.000 -0.001 0.000 0.882 110 D CB 1.358 42.152 40.800 -0.010 0.000 1.037 110 D HN 0.646 nan 8.370 nan 0.000 0.520 111 D N 1.546 121.964 120.400 0.029 0.000 2.333 111 D HA -0.036 4.604 4.640 -0.000 0.000 0.208 111 D C -0.019 176.295 176.300 0.023 0.000 0.984 111 D CA 0.252 54.278 54.000 0.043 0.000 0.873 111 D CB 0.169 41.023 40.800 0.091 0.000 0.935 111 D HN 0.281 nan 8.370 nan 0.000 0.521 112 T N 4.121 118.675 114.554 0.000 0.000 2.232 112 T HA -0.097 4.253 4.350 -0.000 0.000 0.177 112 T C -2.351 172.343 174.700 -0.009 0.000 1.115 112 T CA -0.145 61.938 62.100 -0.029 0.000 2.562 112 T CB 0.040 68.880 68.868 -0.047 0.000 0.912 112 T HN 0.267 nan 8.240 nan 0.000 0.370 113 P HA 0.458 nan 4.420 nan 0.000 0.278 113 P C -0.813 176.499 177.300 0.019 0.000 1.238 113 P CA -0.483 62.621 63.100 0.007 0.000 0.794 113 P CB 1.272 32.973 31.700 0.001 0.000 0.955 114 V N 3.812 123.752 119.914 0.043 0.000 2.612 114 V HA 0.414 4.534 4.120 -0.000 0.000 0.301 114 V C -2.622 173.544 176.094 0.121 0.000 1.059 114 V CA -2.131 60.215 62.300 0.076 0.000 0.886 114 V CB 1.777 33.652 31.823 0.086 0.000 1.007 114 V HN 0.479 nan 8.190 nan 0.000 0.426 115 P HA 0.247 nan 4.420 nan 0.000 0.267 115 P C -0.067 177.371 177.300 0.231 0.000 1.209 115 P CA 0.139 63.304 63.100 0.109 0.000 0.763 115 P CB 0.130 31.876 31.700 0.077 0.000 0.816 116 H N 2.608 121.685 119.070 0.011 0.000 3.109 116 H HA 0.093 4.649 4.556 -0.000 0.000 0.298 116 H C 0.135 175.469 175.328 0.011 0.000 1.248 116 H CA -0.380 55.674 56.048 0.010 0.000 1.204 116 H CB -0.812 28.955 29.762 0.008 0.000 1.367 116 H HN 0.561 nan 8.280 nan 0.000 0.592 117 N N 0.387 119.161 118.700 0.123 0.000 2.681 117 N HA -0.124 4.616 4.740 -0.000 0.000 0.265 117 N C 0.443 175.989 175.510 0.061 0.000 1.157 117 N CA 0.083 53.177 53.050 0.073 0.000 0.674 117 N CB -0.546 37.972 38.487 0.051 0.000 0.887 117 N HN 0.702 nan 8.380 nan 0.000 0.557 118 G N -0.188 108.645 108.800 0.055 0.000 2.534 118 G HA2 0.203 4.163 3.960 -0.000 0.000 0.220 118 G HA3 0.203 4.163 3.960 -0.000 0.000 0.220 118 G C 0.141 175.060 174.900 0.032 0.000 1.699 118 G CA 0.353 45.477 45.100 0.039 0.000 0.769 118 G HN 0.491 nan 8.290 nan 0.000 0.632 119 C N 1.969 121.289 119.300 0.033 0.000 2.325 119 C HA 0.625 5.085 4.460 -0.000 0.000 0.347 119 C C 0.870 175.881 174.990 0.034 0.000 1.263 119 C CA -1.055 57.980 59.018 0.028 0.000 1.806 119 C CB -0.135 27.620 27.740 0.026 0.000 2.405 119 C HN 0.570 nan 8.230 nan 0.000 0.537 120 R N 4.472 124.988 120.500 0.026 0.000 2.537 120 R HA 0.135 4.475 4.340 -0.000 0.000 0.281 120 R C -1.874 174.442 176.300 0.027 0.000 0.988 120 R CA -0.106 56.009 56.100 0.025 0.000 1.077 120 R CB 0.312 30.620 30.300 0.013 0.000 0.932 120 R HN 0.619 nan 8.270 nan 0.000 0.409 121 P HA 0.249 nan 4.420 nan 0.000 0.286 121 P C -0.907 176.370 177.300 -0.039 0.000 1.292 121 P CA -0.729 62.397 63.100 0.044 0.000 0.842 121 P CB 0.819 32.608 31.700 0.148 0.000 1.207 122 K N 0.106 120.405 120.400 -0.169 0.000 2.323 122 K HA -0.098 4.222 4.320 -0.000 0.000 0.259 122 K C 1.370 177.855 176.600 -0.191 0.000 0.993 122 K CA 0.227 56.350 56.287 -0.274 0.000 0.866 122 K CB 0.173 32.325 32.500 -0.579 0.000 0.997 122 K HN 0.480 nan 8.250 nan 0.000 0.524 123 K N 1.555 121.857 120.400 -0.164 0.000 2.097 123 K HA -0.174 4.146 4.320 -0.000 0.000 0.205 123 K C 1.975 178.532 176.600 -0.072 0.000 1.050 123 K CA 1.499 57.732 56.287 -0.090 0.000 0.938 123 K CB 0.043 32.500 32.500 -0.071 0.000 0.718 123 K HN 0.364 nan 8.250 nan 0.000 0.442 124 K N 0.017 120.332 120.400 -0.141 0.000 1.978 124 K HA -0.143 4.177 4.320 -0.000 0.000 0.214 124 K C 1.714 178.430 176.600 0.193 0.000 1.049 124 K CA 1.708 57.987 56.287 -0.014 0.000 0.939 124 K CB -0.195 32.264 32.500 -0.068 0.000 0.721 124 K HN 0.074 nan 8.250 nan 0.000 0.441 125 F N 1.582 121.526 119.950 -0.009 0.000 2.722 125 F HA 0.036 4.563 4.527 -0.000 0.000 0.298 125 F C 0.661 176.462 175.800 0.001 0.000 1.175 125 F CA 0.375 58.374 58.000 -0.002 0.000 1.462 125 F CB -0.840 38.167 39.000 0.012 0.000 1.111 125 F HN -0.101 nan 8.300 nan 0.000 0.592 126 R N 1.756 122.344 120.500 0.147 0.000 2.357 126 R HA 0.069 4.409 4.340 -0.000 0.000 0.330 126 R C 0.959 177.303 176.300 0.073 0.000 1.102 126 R CA 0.146 56.295 56.100 0.082 0.000 0.974 126 R CB 0.422 30.744 30.300 0.036 0.000 1.002 126 R HN 0.114 nan 8.270 nan 0.000 0.463 127 K N 0.772 121.212 120.400 0.067 0.000 2.585 127 K HA 0.139 4.459 4.320 -0.000 0.000 0.210 127 K C 0.351 176.970 176.600 0.032 0.000 1.504 127 K CA 0.043 56.357 56.287 0.045 0.000 1.029 127 K CB 0.816 33.342 32.500 0.043 0.000 1.332 127 K HN 0.454 nan 8.250 nan 0.000 0.569 128 A N 1.905 124.746 122.820 0.035 0.000 2.425 128 A HA 0.460 4.780 4.320 -0.000 0.000 0.242 128 A C 0.346 177.943 177.584 0.021 0.000 1.077 128 A CA 0.468 52.520 52.037 0.026 0.000 0.781 128 A CB 0.573 19.590 19.000 0.028 0.000 1.020 128 A HN 0.178 nan 8.150 nan 0.000 0.494 129 S N 0.000 115.709 115.700 0.015 0.000 2.498 129 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 129 S CA 0.000 58.207 58.200 0.012 0.000 1.107 129 S CB 0.000 63.207 63.200 0.011 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517