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 2xg1_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 0.000 176.640 176.600 0.067 0.000 0.988 11 K CA 0.000 56.344 56.287 0.095 0.000 0.838 11 K CB 0.000 32.534 32.500 0.056 0.000 1.064 12 R N 1.200 121.786 120.500 0.144 0.000 2.893 12 R HA 0.387 4.727 4.340 -0.000 0.000 0.245 12 R C -1.056 175.338 176.300 0.156 0.000 1.192 12 R CA -0.350 55.814 56.100 0.108 0.000 1.077 12 R CB 1.251 31.608 30.300 0.096 0.000 1.253 12 R HN -0.050 nan 8.270 nan 0.000 0.505 13 Q N 1.531 121.395 119.800 0.106 0.000 2.589 13 Q HA 0.257 4.597 4.340 -0.000 0.000 0.245 13 Q C -1.199 174.853 176.000 0.086 0.000 0.931 13 Q CA -0.667 55.205 55.803 0.115 0.000 0.730 13 Q CB 2.152 30.922 28.738 0.054 0.000 1.315 13 Q HN 0.467 nan 8.270 nan 0.000 0.469 14 V N -1.359 118.612 119.914 0.095 0.000 2.532 14 V HA 0.795 4.915 4.120 -0.000 0.000 0.295 14 V C 0.876 177.002 176.094 0.053 0.000 1.041 14 V CA -0.103 62.234 62.300 0.061 0.000 0.926 14 V CB 1.338 33.193 31.823 0.052 0.000 0.992 14 V HN 0.730 nan 8.190 nan 0.000 0.457 15 A N 3.169 126.012 122.820 0.038 0.000 1.825 15 A HA 0.075 4.395 4.320 -0.000 0.000 0.214 15 A C 1.630 179.229 177.584 0.026 0.000 1.206 15 A CA 1.623 53.679 52.037 0.031 0.000 0.609 15 A CB -0.756 18.258 19.000 0.023 0.000 0.851 15 A HN 1.117 nan 8.150 nan 0.000 0.445 16 S N -1.339 114.374 115.700 0.021 0.000 2.565 16 S HA 0.541 5.011 4.470 -0.000 0.000 0.274 16 S C 0.295 174.905 174.600 0.016 0.000 1.309 16 S CA 0.009 58.218 58.200 0.015 0.000 1.043 16 S CB 0.922 64.129 63.200 0.011 0.000 0.939 16 S HN 0.898 nan 8.310 nan 0.000 0.504 17 G N 2.948 111.755 108.800 0.011 0.000 3.137 17 G HA2 0.671 4.631 3.960 -0.000 0.000 0.196 17 G HA3 0.671 4.631 3.960 -0.000 0.000 0.196 17 G C -1.162 173.740 174.900 0.003 0.000 1.135 17 G CA -0.611 44.496 45.100 0.012 0.000 0.803 17 G HN 0.769 nan 8.290 nan 0.000 0.619 18 R N -1.445 119.059 120.500 0.007 0.000 2.664 18 R HA 0.601 4.941 4.340 -0.000 0.000 0.266 18 R C -1.953 174.342 176.300 -0.008 0.000 1.046 18 R CA -0.413 55.673 56.100 -0.024 0.000 0.885 18 R CB 1.991 32.293 30.300 0.004 0.000 1.254 18 R HN 1.039 nan 8.270 nan 0.000 0.465 19 A N 2.576 125.339 122.820 -0.095 0.000 2.427 19 A HA 0.616 4.936 4.320 -0.000 0.000 0.298 19 A C -1.973 175.529 177.584 -0.137 0.000 1.036 19 A CA -0.454 51.567 52.037 -0.026 0.000 0.701 19 A CB 0.976 19.969 19.000 -0.010 0.000 1.250 19 A HN 0.548 nan 8.150 nan 0.000 0.412 20 Y N 1.193 121.510 120.300 0.029 0.000 2.387 20 Y HA 0.649 5.199 4.550 -0.000 0.000 0.336 20 Y C -0.110 175.824 175.900 0.056 0.000 1.067 20 Y CA -0.563 57.559 58.100 0.036 0.000 1.114 20 Y CB 1.830 40.306 38.460 0.027 0.000 1.208 20 Y HN 0.518 nan 8.280 nan 0.000 0.458 21 I N 2.728 123.412 120.570 0.190 0.000 2.406 21 I HA 0.238 4.408 4.170 -0.000 0.000 0.290 21 I C -1.071 175.159 176.117 0.188 0.000 0.999 21 I CA -0.706 60.681 61.300 0.145 0.000 1.124 21 I CB 1.059 39.095 38.000 0.061 0.000 1.289 21 I HN 0.562 nan 8.210 nan 0.000 0.441 22 H N 5.623 124.733 119.070 0.067 0.000 2.906 22 H HA 0.825 5.381 4.556 -0.000 0.000 0.324 22 H C -1.180 174.160 175.328 0.021 0.000 0.973 22 H CA -0.572 55.502 56.048 0.044 0.000 1.321 22 H CB 1.386 31.172 29.762 0.041 0.000 1.535 22 H HN 0.581 nan 8.280 nan 0.000 0.518 23 A N 4.291 126.940 122.820 -0.285 0.000 2.545 23 A HA 0.479 4.799 4.320 -0.000 0.000 0.300 23 A C -0.543 176.852 177.584 -0.315 0.000 1.252 23 A CA -0.427 51.480 52.037 -0.217 0.000 0.753 23 A CB 0.219 19.128 19.000 -0.151 0.000 1.144 23 A HN 0.697 nan 8.150 nan 0.000 0.457 24 S N 1.218 116.779 115.700 -0.232 0.000 2.616 24 S HA 0.468 4.938 4.470 -0.000 0.000 0.277 24 S C 0.504 175.057 174.600 -0.078 0.000 1.234 24 S CA -0.446 57.678 58.200 -0.127 0.000 1.028 24 S CB 0.238 63.457 63.200 0.032 0.000 0.988 24 S HN 0.496 nan 8.310 nan 0.000 0.522 25 Y N 1.199 121.493 120.300 -0.011 0.000 2.516 25 Y HA -0.139 4.411 4.550 -0.000 0.000 0.284 25 Y C 2.074 177.976 175.900 0.003 0.000 1.166 25 Y CA 0.986 59.081 58.100 -0.008 0.000 1.350 25 Y CB -0.754 37.699 38.460 -0.013 0.000 0.967 25 Y HN 0.633 nan 8.280 nan 0.000 0.568 26 N N -0.625 118.162 118.700 0.145 0.000 2.415 26 N HA 0.023 4.763 4.740 -0.000 0.000 0.174 26 N C 0.022 175.571 175.510 0.064 0.000 1.048 26 N CA 0.484 53.593 53.050 0.099 0.000 0.895 26 N CB 0.228 38.778 38.487 0.104 0.000 1.036 26 N HN 0.330 nan 8.380 nan 0.000 0.449 27 N N -1.323 117.409 118.700 0.053 0.000 3.127 27 N HA 0.183 4.923 4.740 -0.000 0.000 0.239 27 N C -2.099 173.433 175.510 0.037 0.000 1.407 27 N CA -0.248 52.832 53.050 0.051 0.000 0.891 27 N CB 1.226 39.761 38.487 0.080 0.000 1.447 27 N HN -0.305 nan 8.380 nan 0.000 0.507 28 T N 1.554 116.138 114.554 0.050 0.000 2.847 28 T HA 0.511 4.861 4.350 -0.000 0.000 0.291 28 T C -0.871 173.893 174.700 0.107 0.000 0.998 28 T CA -0.360 61.772 62.100 0.052 0.000 0.967 28 T CB 0.239 69.119 68.868 0.020 0.000 0.954 28 T HN 0.444 nan 8.240 nan 0.000 0.441 29 I N 4.484 125.149 120.570 0.157 0.000 2.474 29 I HA 0.727 4.897 4.170 -0.000 0.000 0.294 29 I C -0.824 175.405 176.117 0.187 0.000 1.005 29 I CA -1.107 60.305 61.300 0.187 0.000 1.113 29 I CB 1.125 39.235 38.000 0.184 0.000 1.289 29 I HN 0.445 nan 8.210 nan 0.000 0.436 30 V N 3.007 123.034 119.914 0.189 0.000 2.487 30 V HA 0.663 4.783 4.120 -0.000 0.000 0.298 30 V C -0.542 175.683 176.094 0.219 0.000 1.028 30 V CA -0.279 62.126 62.300 0.175 0.000 0.860 30 V CB 1.352 33.247 31.823 0.121 0.000 0.991 30 V HN 0.785 nan 8.190 nan 0.000 0.427 31 T N 5.829 120.512 114.554 0.216 0.000 2.879 31 T HA 0.688 5.038 4.350 -0.000 0.000 0.290 31 T C -0.669 174.153 174.700 0.205 0.000 0.993 31 T CA -0.400 61.834 62.100 0.224 0.000 0.975 31 T CB 0.796 69.743 68.868 0.131 0.000 0.981 31 T HN 0.695 nan 8.240 nan 0.000 0.439 32 I N 5.224 125.883 120.570 0.148 0.000 2.331 32 I HA 0.372 4.542 4.170 -0.000 0.000 0.292 32 I C 1.311 177.474 176.117 0.077 0.000 0.998 32 I CA -0.617 60.741 61.300 0.097 0.000 1.267 32 I CB 1.672 39.690 38.000 0.029 0.000 1.386 32 I HN 0.739 nan 8.210 nan 0.000 0.476 33 T N 1.389 116.009 114.554 0.109 0.000 2.769 33 T HA 0.610 4.960 4.350 -0.000 0.000 0.258 33 T C -0.495 174.231 174.700 0.045 0.000 1.008 33 T CA -0.465 61.685 62.100 0.082 0.000 1.021 33 T CB 1.493 70.456 68.868 0.158 0.000 1.788 33 T HN 0.639 nan 8.240 nan 0.000 0.577 34 D N -1.198 119.232 120.400 0.050 0.000 2.758 34 D HA 0.488 5.128 4.640 -0.000 0.000 0.279 34 D C -2.466 173.860 176.300 0.044 0.000 1.111 34 D CA -1.858 52.164 54.000 0.036 0.000 1.109 34 D CB 0.180 40.996 40.800 0.027 0.000 1.428 34 D HN 0.210 nan 8.370 nan 0.000 0.586 35 P HA 0.013 nan 4.420 nan 0.000 0.231 35 P C -0.499 176.822 177.300 0.036 0.000 1.154 35 P CA 1.196 64.315 63.100 0.031 0.000 0.762 35 P CB 0.114 31.829 31.700 0.024 0.000 0.790 36 D N -3.319 117.105 120.400 0.041 0.000 2.482 36 D HA 0.251 4.891 4.640 -0.000 0.000 0.251 36 D C 1.389 177.720 176.300 0.052 0.000 1.073 36 D CA 0.743 54.766 54.000 0.038 0.000 0.892 36 D CB 0.044 40.858 40.800 0.023 0.000 1.202 36 D HN 0.061 nan 8.370 nan 0.000 0.496 37 G N 0.450 109.289 108.800 0.065 0.000 2.198 37 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.156 37 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.156 37 G C -0.537 174.370 174.900 0.012 0.000 1.012 37 G CA -0.695 44.453 45.100 0.079 0.000 0.692 37 G HN 0.229 nan 8.290 nan 0.000 0.492 38 N N 2.612 121.319 118.700 0.011 0.000 2.439 38 N HA 0.396 5.136 4.740 -0.000 0.000 0.243 38 N C -2.665 172.842 175.510 -0.005 0.000 1.088 38 N CA -1.498 51.547 53.050 -0.008 0.000 0.940 38 N CB 0.949 39.435 38.487 -0.001 0.000 1.180 38 N HN 0.071 nan 8.380 nan 0.000 0.505 39 P HA -0.175 nan 4.420 nan 0.000 0.267 39 P C 0.278 177.560 177.300 -0.030 0.000 1.158 39 P CA 0.505 63.603 63.100 -0.004 0.000 0.756 39 P CB 0.593 32.288 31.700 -0.008 0.000 0.766 40 I N -0.577 119.947 120.570 -0.077 0.000 4.124 40 I HA 0.213 4.383 4.170 -0.000 0.000 0.311 40 I C 1.059 176.995 176.117 -0.301 0.000 1.259 40 I CA 0.991 62.119 61.300 -0.288 0.000 1.315 40 I CB -0.216 37.553 38.000 -0.385 0.000 1.223 40 I HN 0.403 nan 8.210 nan 0.000 0.441 41 T N 0.672 115.182 114.554 -0.074 0.000 2.669 41 T HA 0.426 4.776 4.350 -0.000 0.000 0.305 41 T C -2.338 172.474 174.700 0.187 0.000 1.838 41 T CA -0.635 61.478 62.100 0.022 0.000 0.978 41 T CB 1.021 69.812 68.868 -0.128 0.000 1.851 41 T HN 0.279 nan 8.240 nan 0.000 0.503 42 W N 0.169 121.446 121.300 -0.038 0.000 2.962 42 W HA 0.838 5.498 4.660 0.000 0.000 0.405 42 W C -1.058 175.457 176.519 -0.007 0.000 1.121 42 W CA -0.469 56.866 57.345 -0.016 0.000 1.164 42 W CB 0.557 30.007 29.460 -0.016 0.000 1.489 42 W HN 1.075 nan 8.180 nan 0.000 0.599 43 S N 0.225 116.039 115.700 0.190 0.000 2.688 43 S HA 0.599 5.069 4.470 -0.000 0.000 0.266 43 S C -1.182 173.534 174.600 0.193 0.000 1.061 43 S CA 0.268 58.468 58.200 -0.001 0.000 0.844 43 S CB 0.519 63.656 63.200 -0.104 0.000 1.103 43 S HN 1.696 nan 8.310 nan 0.000 0.471 44 S N -0.064 115.704 115.700 0.113 0.000 2.701 44 S HA 0.522 4.992 4.470 -0.000 0.000 0.267 44 S C 1.204 175.859 174.600 0.091 0.000 1.034 44 S CA 0.234 58.513 58.200 0.130 0.000 0.867 44 S CB -0.007 63.315 63.200 0.203 0.000 1.123 44 S HN 2.088 nan 8.310 nan 0.000 0.470 45 G N 1.247 110.103 108.800 0.093 0.000 2.869 45 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.240 45 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.240 45 G C 1.405 176.372 174.900 0.111 0.000 1.143 45 G CA 2.084 47.248 45.100 0.106 0.000 0.749 45 G HN 1.780 nan 8.290 nan 0.000 0.646 46 G N -0.226 108.637 108.800 0.104 0.000 2.402 46 G HA2 -0.031 3.929 3.960 -0.000 0.000 0.216 46 G HA3 -0.031 3.929 3.960 -0.000 0.000 0.216 46 G C 1.835 176.756 174.900 0.034 0.000 1.162 46 G CA 1.554 46.705 45.100 0.084 0.000 0.777 46 G HN 0.522 nan 8.290 nan 0.000 0.539 47 V N 2.002 121.930 119.914 0.023 0.000 2.317 47 V HA -0.256 3.864 4.120 -0.000 0.000 0.251 47 V C 2.795 178.834 176.094 -0.093 0.000 1.065 47 V CA 1.460 63.720 62.300 -0.067 0.000 1.049 47 V CB -0.555 31.181 31.823 -0.145 0.000 0.651 47 V HN 0.281 nan 8.190 nan 0.000 0.450 48 I N 0.559 121.078 120.570 -0.085 0.000 2.090 48 I HA -0.052 4.118 4.170 -0.000 0.000 0.236 48 I C 2.029 178.041 176.117 -0.174 0.000 1.064 48 I CA 2.365 63.581 61.300 -0.142 0.000 1.324 48 I CB -1.580 36.315 38.000 -0.176 0.000 1.044 48 I HN 0.518 nan 8.210 nan 0.000 0.399 49 G N -2.592 106.099 108.800 -0.181 0.000 4.386 49 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.219 49 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.219 49 G C 0.187 175.015 174.900 -0.119 0.000 0.758 49 G CA -0.499 44.494 45.100 -0.179 0.000 0.861 49 G HN 0.233 nan 8.290 nan 0.000 0.642 50 Y N 0.583 120.861 120.300 -0.036 0.000 2.289 50 Y HA 0.653 5.203 4.550 -0.000 0.000 0.332 50 Y C 0.686 176.584 175.900 -0.002 0.000 1.324 50 Y CA -0.095 57.992 58.100 -0.022 0.000 1.478 50 Y CB 1.132 39.565 38.460 -0.044 0.000 1.378 50 Y HN 0.009 nan 8.280 nan 0.000 0.558 51 K N -0.179 120.349 120.400 0.214 0.000 2.598 51 K HA 0.437 4.757 4.320 -0.000 0.000 0.271 51 K C -0.264 176.378 176.600 0.068 0.000 0.947 51 K CA 0.281 56.636 56.287 0.113 0.000 0.854 51 K CB 1.536 34.091 32.500 0.093 0.000 1.401 51 K HN 0.844 nan 8.250 nan 0.000 0.415 52 G N 1.555 110.387 108.800 0.053 0.000 2.527 52 G HA2 -0.354 3.606 3.960 -0.000 0.000 0.262 52 G HA3 -0.354 3.606 3.960 -0.000 0.000 0.262 52 G C 0.718 175.630 174.900 0.021 0.000 1.153 52 G CA 0.569 45.690 45.100 0.035 0.000 0.954 52 G HN 0.671 nan 8.290 nan 0.000 0.552 53 S N 0.583 116.286 115.700 0.004 0.000 2.387 53 S HA 0.016 4.486 4.470 -0.000 0.000 0.226 53 S C 1.641 176.213 174.600 -0.047 0.000 1.026 53 S CA 1.459 59.654 58.200 -0.008 0.000 0.972 53 S CB -0.234 62.962 63.200 -0.008 0.000 0.814 53 S HN 0.556 nan 8.310 nan 0.000 0.477 54 R N 1.246 121.690 120.500 -0.093 0.000 4.559 54 R HA 0.186 4.526 4.340 -0.000 0.000 0.177 54 R C 0.580 176.733 176.300 -0.245 0.000 1.875 54 R CA 0.233 56.187 56.100 -0.243 0.000 1.509 54 R CB -0.102 29.979 30.300 -0.366 0.000 1.395 54 R HN 0.344 nan 8.270 nan 0.000 0.830 55 K N -1.181 119.155 120.400 -0.107 0.000 2.705 55 K HA 0.050 4.370 4.320 -0.000 0.000 0.197 55 K C 1.606 178.197 176.600 -0.015 0.000 1.624 55 K CA 0.367 56.639 56.287 -0.025 0.000 1.197 55 K CB 0.734 33.257 32.500 0.037 0.000 1.603 55 K HN 0.349 nan 8.250 nan 0.000 0.597 56 G N 1.380 110.171 108.800 -0.015 0.000 2.650 56 G HA2 -0.104 3.856 3.960 -0.000 0.000 0.214 56 G HA3 -0.104 3.856 3.960 -0.000 0.000 0.214 56 G C 0.616 175.505 174.900 -0.019 0.000 1.136 56 G CA 0.628 45.726 45.100 -0.003 0.000 0.789 56 G HN 0.166 nan 8.290 nan 0.000 0.536 57 T N 1.780 116.308 114.554 -0.043 0.000 2.930 57 T HA 0.220 4.570 4.350 -0.000 0.000 0.306 57 T C -0.245 174.456 174.700 0.002 0.000 1.045 57 T CA -1.057 61.023 62.100 -0.034 0.000 1.134 57 T CB 1.605 70.419 68.868 -0.089 0.000 0.961 57 T HN -0.015 nan 8.240 nan 0.000 0.545 58 P HA -0.188 nan 4.420 nan 0.000 0.215 58 P C 1.247 178.623 177.300 0.128 0.000 1.157 58 P CA 1.202 64.337 63.100 0.059 0.000 0.868 58 P CB -0.231 31.501 31.700 0.054 0.000 0.788 59 Y N 1.793 122.103 120.300 0.017 0.000 2.139 59 Y HA -0.248 4.302 4.550 -0.000 0.000 0.282 59 Y C 2.529 178.500 175.900 0.118 0.000 1.179 59 Y CA 1.193 59.331 58.100 0.062 0.000 1.161 59 Y CB -1.527 36.978 38.460 0.075 0.000 0.970 59 Y HN -0.025 nan 8.280 nan 0.000 0.511 60 A N 0.864 123.662 122.820 -0.038 0.000 1.849 60 A HA -0.194 4.126 4.320 -0.000 0.000 0.217 60 A C 2.613 180.180 177.584 -0.028 0.000 1.202 60 A CA 2.910 54.923 52.037 -0.041 0.000 0.629 60 A CB -1.742 17.258 19.000 0.001 0.000 0.834 60 A HN 0.715 nan 8.150 nan 0.000 0.447 61 A N -0.845 121.981 122.820 0.011 0.000 1.940 61 A HA -0.349 3.971 4.320 -0.000 0.000 0.221 61 A C 2.202 179.800 177.584 0.023 0.000 1.190 61 A CA 2.473 54.523 52.037 0.021 0.000 0.647 61 A CB -0.852 18.160 19.000 0.021 0.000 0.821 61 A HN 0.766 nan 8.150 nan 0.000 0.457 62 Q N -0.361 119.465 119.800 0.045 0.000 1.895 62 Q HA -0.210 4.130 4.340 -0.000 0.000 0.217 62 Q C 2.045 178.060 176.000 0.025 0.000 1.003 62 Q CA 2.139 57.983 55.803 0.068 0.000 0.871 62 Q CB -0.390 28.454 28.738 0.177 0.000 0.941 62 Q HN 0.649 nan 8.270 nan 0.000 0.421 63 L N 0.556 121.760 121.223 -0.031 0.000 2.085 63 L HA -0.327 4.013 4.340 -0.000 0.000 0.218 63 L C 2.623 179.465 176.870 -0.048 0.000 1.080 63 L CA 1.319 56.120 54.840 -0.065 0.000 0.776 63 L CB -1.075 40.863 42.059 -0.201 0.000 0.891 63 L HN 0.460 nan 8.230 nan 0.000 0.437 64 A N 0.416 123.213 122.820 -0.038 0.000 1.836 64 A HA -0.260 4.060 4.320 -0.000 0.000 0.215 64 A C 2.584 180.170 177.584 0.002 0.000 1.214 64 A CA 2.334 54.364 52.037 -0.012 0.000 0.636 64 A CB -1.207 17.805 19.000 0.020 0.000 0.847 64 A HN 0.412 nan 8.150 nan 0.000 0.451 65 A N -0.799 122.033 122.820 0.020 0.000 2.009 65 A HA -0.185 4.135 4.320 -0.000 0.000 0.222 65 A C 2.203 179.796 177.584 0.014 0.000 1.175 65 A CA 1.967 54.019 52.037 0.025 0.000 0.651 65 A CB -0.742 18.274 19.000 0.028 0.000 0.815 65 A HN 0.535 nan 8.150 nan 0.000 0.459 66 L N -1.106 120.123 121.223 0.009 0.000 2.007 66 L HA -0.143 4.196 4.340 -0.000 0.000 0.205 66 L C 2.534 179.399 176.870 -0.008 0.000 1.073 66 L CA 1.629 56.473 54.840 0.005 0.000 0.744 66 L CB -0.690 41.376 42.059 0.011 0.000 0.898 66 L HN 0.424 nan 8.230 nan 0.000 0.435 67 D N 0.284 120.669 120.400 -0.025 0.000 2.182 67 D HA -0.190 4.450 4.640 -0.000 0.000 0.201 67 D C 1.962 178.234 176.300 -0.047 0.000 0.986 67 D CA 1.359 55.332 54.000 -0.046 0.000 0.847 67 D CB 0.353 41.109 40.800 -0.073 0.000 0.942 67 D HN 0.311 nan 8.370 nan 0.000 0.467 68 A N 1.177 123.979 122.820 -0.030 0.000 1.828 68 A HA -0.019 4.301 4.320 -0.000 0.000 0.215 68 A C 2.505 180.082 177.584 -0.011 0.000 1.203 68 A CA 2.641 54.667 52.037 -0.018 0.000 0.614 68 A CB -1.240 17.773 19.000 0.021 0.000 0.844 68 A HN 0.289 nan 8.150 nan 0.000 0.445 69 A N -0.373 122.448 122.820 0.003 0.000 1.940 69 A HA -0.195 4.125 4.320 -0.000 0.000 0.219 69 A C 2.107 179.696 177.584 0.009 0.000 1.176 69 A CA 2.218 54.259 52.037 0.007 0.000 0.631 69 A CB -0.552 18.455 19.000 0.011 0.000 0.814 69 A HN 0.626 nan 8.150 nan 0.000 0.446 70 K N -0.050 120.351 120.400 0.002 0.000 2.113 70 K HA -0.220 4.100 4.320 -0.000 0.000 0.208 70 K C 1.915 178.522 176.600 0.012 0.000 1.047 70 K CA 1.965 58.254 56.287 0.003 0.000 0.928 70 K CB -0.154 32.341 32.500 -0.009 0.000 0.716 70 K HN 0.498 nan 8.250 nan 0.000 0.446 71 K N -0.396 120.007 120.400 0.005 0.000 2.098 71 K HA 0.021 4.341 4.320 -0.000 0.000 0.203 71 K C 2.160 178.809 176.600 0.082 0.000 1.051 71 K CA 0.776 57.081 56.287 0.030 0.000 0.957 71 K CB -0.058 32.433 32.500 -0.015 0.000 0.738 71 K HN 0.191 nan 8.250 nan 0.000 0.447 72 A N 1.738 124.578 122.820 0.034 0.000 1.986 72 A HA -0.218 4.102 4.320 -0.000 0.000 0.220 72 A C 2.104 179.752 177.584 0.107 0.000 1.171 72 A CA 1.529 53.586 52.037 0.035 0.000 0.640 72 A CB -0.485 18.517 19.000 0.002 0.000 0.811 72 A HN 0.164 nan 8.150 nan 0.000 0.451 73 M N -0.495 119.153 119.600 0.080 0.000 2.106 73 M HA -0.223 4.257 4.480 -0.000 0.000 0.259 73 M C 2.546 178.906 176.300 0.100 0.000 1.068 73 M CA 1.703 57.046 55.300 0.072 0.000 1.100 73 M CB -1.679 30.947 32.600 0.043 0.000 1.351 73 M HN 0.514 nan 8.290 nan 0.000 0.404 74 A N -0.177 122.720 122.820 0.128 0.000 1.884 74 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 74 A C 1.812 179.441 177.584 0.076 0.000 1.197 74 A CA 1.914 54.006 52.037 0.092 0.000 0.637 74 A CB -1.297 17.767 19.000 0.106 0.000 0.827 74 A HN 0.532 nan 8.150 nan 0.000 0.450 75 Y N -0.530 119.772 120.300 0.004 0.000 2.578 75 Y HA 0.347 4.897 4.550 -0.000 0.000 0.297 75 Y C 1.595 177.500 175.900 0.009 0.000 1.176 75 Y CA -0.014 58.091 58.100 0.008 0.000 1.315 75 Y CB -0.669 37.800 38.460 0.015 0.000 1.031 75 Y HN 0.530 nan 8.280 nan 0.000 0.524 76 G N 1.220 110.111 108.800 0.152 0.000 2.636 76 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.261 76 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.261 76 G C -0.619 174.329 174.900 0.081 0.000 1.018 76 G CA -0.155 44.998 45.100 0.088 0.000 1.308 76 G HN 0.138 nan 8.290 nan 0.000 0.514 77 M N 0.633 120.273 119.600 0.067 0.000 2.436 77 M HA 0.799 5.279 4.480 -0.000 0.000 0.331 77 M C 0.576 176.894 176.300 0.030 0.000 1.135 77 M CA -0.535 54.791 55.300 0.044 0.000 0.987 77 M CB 2.034 34.654 32.600 0.034 0.000 1.687 77 M HN 0.391 nan 8.290 nan 0.000 0.445 78 Q N 0.369 120.183 119.800 0.022 0.000 2.035 78 Q HA 0.341 4.681 4.340 -0.000 0.000 0.158 78 Q C -0.531 175.475 176.000 0.009 0.000 0.557 78 Q CA 0.397 56.210 55.803 0.016 0.000 0.817 78 Q CB 0.268 29.016 28.738 0.016 0.000 1.066 78 Q HN 0.758 nan 8.270 nan 0.000 0.353 79 S N 1.606 117.311 115.700 0.008 0.000 2.430 79 S HA 0.652 5.122 4.470 -0.000 0.000 0.289 79 S C -0.243 174.356 174.600 -0.002 0.000 1.143 79 S CA -0.504 57.698 58.200 0.002 0.000 1.067 79 S CB 0.723 63.925 63.200 0.002 0.000 0.964 79 S HN 0.447 nan 8.310 nan 0.000 0.485 80 V N 0.048 119.956 119.914 -0.009 0.000 2.711 80 V HA 0.537 4.657 4.120 -0.000 0.000 0.304 80 V C -0.841 175.231 176.094 -0.037 0.000 1.097 80 V CA -1.078 61.211 62.300 -0.019 0.000 0.906 80 V CB 0.883 32.697 31.823 -0.015 0.000 1.015 80 V HN 0.688 nan 8.190 nan 0.000 0.427 81 D N 2.473 122.843 120.400 -0.052 0.000 2.349 81 D HA 0.530 5.170 4.640 -0.000 0.000 0.239 81 D C -0.245 175.988 176.300 -0.112 0.000 1.315 81 D CA 0.280 54.235 54.000 -0.074 0.000 0.937 81 D CB 0.932 41.681 40.800 -0.084 0.000 1.133 81 D HN 0.598 nan 8.370 nan 0.000 0.489 82 V N 0.602 120.438 119.914 -0.130 0.000 2.668 82 V HA 0.370 4.490 4.120 -0.000 0.000 0.304 82 V C -0.755 175.228 176.094 -0.185 0.000 1.071 82 V CA -0.614 61.593 62.300 -0.156 0.000 0.894 82 V CB 1.607 33.379 31.823 -0.084 0.000 1.008 82 V HN 0.341 nan 8.190 nan 0.000 0.425 83 I N 5.557 125.956 120.570 -0.285 0.000 2.436 83 I HA 0.633 4.803 4.170 -0.000 0.000 0.289 83 I C -0.406 175.660 176.117 -0.084 0.000 1.010 83 I CA -1.101 60.068 61.300 -0.219 0.000 1.098 83 I CB 2.098 39.873 38.000 -0.376 0.000 1.266 83 I HN 0.463 nan 8.210 nan 0.000 0.434 84 V N 3.312 123.218 119.914 -0.014 0.000 2.513 84 V HA 0.709 4.829 4.120 -0.000 0.000 0.299 84 V C -0.462 175.665 176.094 0.055 0.000 1.035 84 V CA -0.640 61.674 62.300 0.024 0.000 0.889 84 V CB 1.707 33.529 31.823 -0.001 0.000 0.988 84 V HN 0.795 nan 8.190 nan 0.000 0.440 85 R N 3.040 123.583 120.500 0.072 0.000 2.514 85 R HA 0.799 5.139 4.340 -0.000 0.000 0.296 85 R C 0.051 176.318 176.300 -0.056 0.000 1.012 85 R CA 0.029 56.171 56.100 0.070 0.000 0.897 85 R CB 1.969 32.387 30.300 0.196 0.000 1.184 85 R HN 1.583 nan 8.270 nan 0.000 0.440 86 G N 0.087 108.839 108.800 -0.081 0.000 2.334 86 G HA2 -0.035 3.925 3.960 -0.000 0.000 0.315 86 G HA3 -0.035 3.925 3.960 -0.000 0.000 0.315 86 G C -0.373 174.441 174.900 -0.144 0.000 1.284 86 G CA -0.546 44.451 45.100 -0.171 0.000 0.985 86 G HN 0.365 nan 8.290 nan 0.000 0.504 87 T N 0.294 114.691 114.554 -0.261 0.000 3.567 87 T HA 0.470 4.820 4.350 -0.000 0.000 0.314 87 T C 0.982 175.369 174.700 -0.522 0.000 0.942 87 T CA 0.586 62.526 62.100 -0.267 0.000 0.997 87 T CB 0.419 69.215 68.868 -0.120 0.000 1.205 87 T HN 1.776 nan 8.240 nan 0.000 0.518 88 G N 1.197 109.697 108.800 -0.500 0.000 2.163 88 G HA2 0.268 4.228 3.960 -0.000 0.000 0.239 88 G HA3 0.268 4.228 3.960 -0.000 0.000 0.239 88 G C 1.010 175.717 174.900 -0.322 0.000 1.148 88 G CA 0.089 44.904 45.100 -0.475 0.000 0.880 88 G HN 0.540 nan 8.290 nan 0.000 0.466 89 A N 2.091 124.750 122.820 -0.269 0.000 2.215 89 A HA 0.461 4.781 4.320 -0.000 0.000 0.208 89 A C 1.508 179.058 177.584 -0.056 0.000 1.296 89 A CA 0.857 52.840 52.037 -0.089 0.000 0.918 89 A CB -0.292 18.716 19.000 0.014 0.000 0.806 89 A HN 1.879 nan 8.150 nan 0.000 0.490 90 G N -0.834 107.918 108.800 -0.079 0.000 4.836 90 G HA2 0.316 4.276 3.960 -0.000 0.000 0.222 90 G HA3 0.316 4.276 3.960 -0.000 0.000 0.222 90 G C 0.320 175.195 174.900 -0.042 0.000 1.332 90 G CA 0.212 45.291 45.100 -0.036 0.000 0.606 90 G HN 0.342 nan 8.290 nan 0.000 0.357 91 R N -0.093 120.374 120.500 -0.054 0.000 2.103 91 R HA 0.160 4.500 4.340 -0.000 0.000 0.212 91 R C 1.902 178.190 176.300 -0.019 0.000 1.107 91 R CA 0.969 57.041 56.100 -0.047 0.000 1.025 91 R CB 0.062 30.320 30.300 -0.070 0.000 0.929 91 R HN 0.183 nan 8.270 nan 0.000 0.456 92 E N 1.220 121.410 120.200 -0.015 0.000 2.065 92 E HA -0.229 4.121 4.350 -0.000 0.000 0.201 92 E C 2.009 178.614 176.600 0.008 0.000 1.016 92 E CA 1.582 57.980 56.400 -0.004 0.000 0.818 92 E CB -0.203 29.496 29.700 -0.001 0.000 0.749 92 E HN 0.305 nan 8.360 nan 0.000 0.453 93 Q N -0.071 119.740 119.800 0.018 0.000 2.217 93 Q HA -0.218 4.122 4.340 -0.000 0.000 0.209 93 Q C 2.088 178.107 176.000 0.031 0.000 0.988 93 Q CA 1.609 57.433 55.803 0.035 0.000 0.878 93 Q CB -0.698 28.075 28.738 0.058 0.000 0.909 93 Q HN 0.347 nan 8.270 nan 0.000 0.424 94 A N 1.063 123.896 122.820 0.021 0.000 1.835 94 A HA -0.177 4.143 4.320 -0.000 0.000 0.215 94 A C 2.222 179.816 177.584 0.016 0.000 1.199 94 A CA 1.515 53.564 52.037 0.021 0.000 0.615 94 A CB -0.817 18.194 19.000 0.018 0.000 0.838 94 A HN 0.331 nan 8.150 nan 0.000 0.444 95 I N -0.620 119.955 120.570 0.008 0.000 2.118 95 I HA -0.350 3.819 4.170 -0.000 0.000 0.241 95 I C 2.788 178.909 176.117 0.007 0.000 1.070 95 I CA 1.880 63.181 61.300 0.003 0.000 1.327 95 I CB -0.656 37.342 38.000 -0.003 0.000 1.034 95 I HN 0.326 nan 8.210 nan 0.000 0.405 96 R N 1.245 121.751 120.500 0.011 0.000 2.127 96 R HA -0.209 4.131 4.340 -0.000 0.000 0.228 96 R C 2.499 178.810 176.300 0.019 0.000 1.125 96 R CA 1.805 57.914 56.100 0.015 0.000 0.904 96 R CB -1.000 29.312 30.300 0.020 0.000 0.831 96 R HN 0.406 nan 8.270 nan 0.000 0.431 97 A N 1.321 124.157 122.820 0.027 0.000 2.054 97 A HA -0.206 4.114 4.320 -0.000 0.000 0.223 97 A C 2.224 179.820 177.584 0.022 0.000 1.169 97 A CA 1.501 53.556 52.037 0.031 0.000 0.655 97 A CB -0.679 18.345 19.000 0.039 0.000 0.812 97 A HN 0.254 nan 8.150 nan 0.000 0.462 98 L N -1.355 119.878 121.223 0.016 0.000 1.982 98 L HA -0.241 4.099 4.340 -0.000 0.000 0.206 98 L C 2.981 179.856 176.870 0.009 0.000 1.078 98 L CA 1.769 56.616 54.840 0.011 0.000 0.749 98 L CB -0.784 41.279 42.059 0.006 0.000 0.894 98 L HN 0.492 nan 8.230 nan 0.000 0.436 99 Q N 0.059 119.863 119.800 0.006 0.000 2.118 99 Q HA -0.258 4.082 4.340 -0.000 0.000 0.211 99 Q C 1.810 177.815 176.000 0.007 0.000 0.998 99 Q CA 1.866 57.672 55.803 0.005 0.000 0.872 99 Q CB -0.503 28.237 28.738 0.003 0.000 0.925 99 Q HN 0.557 nan 8.270 nan 0.000 0.414 100 A N 1.178 124.004 122.820 0.011 0.000 2.236 100 A HA 0.066 4.386 4.320 -0.000 0.000 0.214 100 A C 0.628 178.220 177.584 0.013 0.000 1.287 100 A CA 0.401 52.445 52.037 0.012 0.000 0.909 100 A CB -0.447 18.563 19.000 0.016 0.000 0.839 100 A HN 0.371 nan 8.150 nan 0.000 0.486 101 S N -2.545 113.162 115.700 0.012 0.000 2.759 101 S HA 0.572 5.042 4.470 -0.000 0.000 0.310 101 S C 0.982 175.588 174.600 0.010 0.000 1.123 101 S CA -0.022 58.186 58.200 0.012 0.000 0.959 101 S CB 1.102 64.309 63.200 0.012 0.000 1.172 101 S HN 0.579 nan 8.310 nan 0.000 0.539 102 G N 0.034 108.841 108.800 0.011 0.000 3.135 102 G HA2 0.263 4.223 3.960 -0.000 0.000 0.208 102 G HA3 0.263 4.223 3.960 -0.000 0.000 0.208 102 G C -0.166 174.741 174.900 0.012 0.000 1.212 102 G CA 0.176 45.283 45.100 0.011 0.000 0.928 102 G HN 0.443 nan 8.290 nan 0.000 0.500 103 L N -0.385 120.845 121.223 0.010 0.000 2.365 103 L HA 0.422 4.762 4.340 -0.000 0.000 0.273 103 L C -0.218 176.655 176.870 0.005 0.000 1.000 103 L CA -0.760 54.085 54.840 0.009 0.000 0.819 103 L CB 1.822 43.886 42.059 0.009 0.000 1.284 103 L HN 0.124 nan 8.230 nan 0.000 0.418 104 Q N 2.131 121.933 119.800 0.004 0.000 2.360 104 Q HA 0.297 4.637 4.340 -0.000 0.000 0.254 104 Q C -0.007 175.990 176.000 -0.004 0.000 0.975 104 Q CA -0.554 55.249 55.803 0.001 0.000 0.912 104 Q CB 1.459 30.198 28.738 0.002 0.000 1.212 104 Q HN 0.569 nan 8.270 nan 0.000 0.452 105 V N 2.873 122.784 119.914 -0.005 0.000 2.032 105 V HA -0.069 4.051 4.120 -0.000 0.000 0.233 105 V C 1.267 177.353 176.094 -0.014 0.000 1.578 105 V CA 0.573 62.867 62.300 -0.011 0.000 1.560 105 V CB -0.874 30.943 31.823 -0.011 0.000 1.556 105 V HN 0.877 nan 8.190 nan 0.000 0.496 106 K N 1.399 121.790 120.400 -0.014 0.000 2.448 106 K HA -0.162 4.158 4.320 -0.000 0.000 0.200 106 K C 0.673 177.262 176.600 -0.018 0.000 1.045 106 K CA 1.333 57.612 56.287 -0.014 0.000 0.933 106 K CB 0.000 32.492 32.500 -0.013 0.000 0.755 106 K HN 0.834 nan 8.250 nan 0.000 0.481 107 S N -1.152 114.533 115.700 -0.025 0.000 2.714 107 S HA 0.333 4.803 4.470 -0.000 0.000 0.297 107 S C -2.060 172.517 174.600 -0.038 0.000 0.993 107 S CA -0.992 57.191 58.200 -0.028 0.000 0.844 107 S CB 0.458 63.641 63.200 -0.029 0.000 1.043 107 S HN 0.105 nan 8.310 nan 0.000 0.457 108 I N 4.011 124.562 120.570 -0.032 0.000 2.410 108 I HA 0.618 4.788 4.170 -0.000 0.000 0.286 108 I C -0.522 175.575 176.117 -0.033 0.000 1.009 108 I CA -0.330 60.948 61.300 -0.036 0.000 1.111 108 I CB 1.656 39.641 38.000 -0.025 0.000 1.262 108 I HN 0.508 nan 8.210 nan 0.000 0.443 109 V N 4.231 124.118 119.914 -0.044 0.000 2.914 109 V HA 0.516 4.636 4.120 -0.000 0.000 0.314 109 V C -0.919 175.161 176.094 -0.023 0.000 1.084 109 V CA -0.796 61.485 62.300 -0.031 0.000 0.963 109 V CB 2.379 34.181 31.823 -0.035 0.000 1.025 109 V HN 0.675 nan 8.190 nan 0.000 0.432 110 D N 1.501 121.897 120.400 -0.005 0.000 2.441 110 D HA 0.404 5.043 4.640 -0.000 0.000 0.231 110 D C -0.869 175.445 176.300 0.023 0.000 1.073 110 D CA -0.157 53.847 54.000 0.007 0.000 0.850 110 D CB 1.177 41.981 40.800 0.007 0.000 1.062 110 D HN 0.557 nan 8.370 nan 0.000 0.524 111 D N 3.235 123.658 120.400 0.038 0.000 2.795 111 D HA 0.148 4.788 4.640 -0.000 0.000 0.335 111 D C -0.750 175.594 176.300 0.074 0.000 1.262 111 D CA -0.399 53.636 54.000 0.058 0.000 0.885 111 D CB 0.278 41.119 40.800 0.069 0.000 1.047 111 D HN 0.182 nan 8.370 nan 0.000 0.500 112 T N 3.366 117.958 114.554 0.063 0.000 2.814 112 T HA 0.263 4.613 4.350 -0.000 0.000 0.297 112 T C -1.958 172.787 174.700 0.076 0.000 0.956 112 T CA -0.875 61.267 62.100 0.070 0.000 1.123 112 T CB 1.209 70.107 68.868 0.051 0.000 0.902 112 T HN 0.299 nan 8.240 nan 0.000 0.528 113 P HA 0.247 nan 4.420 nan 0.000 0.270 113 P C -0.903 176.448 177.300 0.085 0.000 1.227 113 P CA -0.312 62.833 63.100 0.074 0.000 0.788 113 P CB 0.722 32.462 31.700 0.067 0.000 0.926 114 V N 2.218 122.187 119.914 0.092 0.000 2.781 114 V HA 0.249 4.369 4.120 -0.000 0.000 0.289 114 V C -2.682 173.507 176.094 0.158 0.000 1.275 114 V CA -1.346 61.026 62.300 0.119 0.000 0.936 114 V CB 1.834 33.732 31.823 0.125 0.000 1.074 114 V HN 0.611 nan 8.190 nan 0.000 0.444 115 P HA 0.318 nan 4.420 nan 0.000 0.271 115 P C -0.539 176.907 177.300 0.244 0.000 1.216 115 P CA 0.063 63.241 63.100 0.129 0.000 0.771 115 P CB 0.524 32.270 31.700 0.078 0.000 0.864 116 H N 2.181 121.261 119.070 0.017 0.000 3.001 116 H HA 0.147 4.703 4.556 -0.000 0.000 0.248 116 H C 0.606 175.942 175.328 0.014 0.000 1.663 116 H CA -0.257 55.800 56.048 0.016 0.000 1.258 116 H CB -1.638 28.131 29.762 0.013 0.000 1.547 116 H HN 0.590 nan 8.280 nan 0.000 0.557 117 N N -0.279 118.493 118.700 0.120 0.000 2.590 117 N HA -0.162 4.578 4.740 -0.000 0.000 0.273 117 N C 0.386 175.933 175.510 0.061 0.000 1.210 117 N CA 0.180 53.272 53.050 0.070 0.000 0.676 117 N CB -0.780 37.736 38.487 0.048 0.000 0.881 117 N HN 0.645 nan 8.380 nan 0.000 0.550 118 G N 0.824 109.655 108.800 0.051 0.000 2.727 118 G HA2 0.319 4.279 3.960 -0.000 0.000 0.212 118 G HA3 0.319 4.279 3.960 -0.000 0.000 0.212 118 G C 0.372 175.283 174.900 0.019 0.000 2.076 118 G CA 0.365 45.484 45.100 0.032 0.000 0.744 118 G HN 0.807 nan 8.290 nan 0.000 0.775 119 C N 0.793 120.100 119.300 0.010 0.000 2.514 119 C HA 0.734 5.194 4.460 -0.000 0.000 0.392 119 C C 0.903 175.893 174.990 0.000 0.000 1.294 119 C CA -1.366 57.653 59.018 0.001 0.000 1.957 119 C CB -0.113 27.621 27.740 -0.009 0.000 2.541 119 C HN 0.697 nan 8.230 nan 0.000 0.569 120 R N 4.425 124.925 120.500 -0.000 0.000 2.566 120 R HA 0.203 4.543 4.340 -0.000 0.000 0.273 120 R C -1.614 174.678 176.300 -0.013 0.000 0.981 120 R CA -0.105 55.995 56.100 0.001 0.000 1.091 120 R CB 0.289 30.590 30.300 0.000 0.000 0.924 120 R HN 0.788 nan 8.270 nan 0.000 0.411 121 P HA 0.218 nan 4.420 nan 0.000 0.284 121 P C -0.628 176.640 177.300 -0.053 0.000 1.292 121 P CA -0.614 62.458 63.100 -0.047 0.000 0.800 121 P CB 0.949 32.654 31.700 0.008 0.000 1.188 122 K N -0.125 120.195 120.400 -0.133 0.000 2.990 122 K HA -0.059 4.261 4.320 -0.000 0.000 0.348 122 K C 1.493 178.109 176.600 0.026 0.000 1.055 122 K CA 0.619 56.857 56.287 -0.083 0.000 1.075 122 K CB -0.189 32.211 32.500 -0.166 0.000 0.940 122 K HN 0.382 nan 8.250 nan 0.000 0.452 123 K N 0.722 121.167 120.400 0.076 0.000 2.424 123 K HA 0.018 4.338 4.320 -0.000 0.000 0.198 123 K C 1.809 178.502 176.600 0.156 0.000 1.190 123 K CA 0.195 56.538 56.287 0.093 0.000 0.935 123 K CB 0.317 32.850 32.500 0.055 0.000 1.087 123 K HN 0.203 nan 8.250 nan 0.000 0.524 124 K N -0.059 120.496 120.400 0.257 0.000 2.442 124 K HA -0.086 4.234 4.320 -0.000 0.000 0.198 124 K C 0.586 177.331 176.600 0.242 0.000 1.042 124 K CA 1.102 57.546 56.287 0.261 0.000 0.958 124 K CB 0.164 32.875 32.500 0.350 0.000 0.766 124 K HN 0.059 nan 8.250 nan 0.000 0.474 125 F N -0.446 119.491 119.950 -0.023 0.000 2.577 125 F HA 0.238 4.765 4.527 -0.000 0.000 0.276 125 F C 2.038 177.831 175.800 -0.013 0.000 1.032 125 F CA -0.206 57.782 58.000 -0.021 0.000 1.297 125 F CB -0.548 38.445 39.000 -0.011 0.000 1.061 125 F HN -0.136 nan 8.300 nan 0.000 0.680 126 R N 1.379 122.005 120.500 0.210 0.000 2.249 126 R HA -0.141 4.199 4.340 -0.000 0.000 0.230 126 R C 1.645 177.986 176.300 0.068 0.000 1.121 126 R CA 0.910 57.074 56.100 0.106 0.000 0.997 126 R CB -0.102 30.240 30.300 0.071 0.000 0.867 126 R HN -0.020 nan 8.270 nan 0.000 0.465 127 K N 0.337 120.775 120.400 0.062 0.000 2.304 127 K HA -0.147 4.173 4.320 -0.000 0.000 0.204 127 K C 0.420 177.026 176.600 0.010 0.000 1.044 127 K CA 1.192 57.492 56.287 0.022 0.000 0.932 127 K CB -0.342 32.154 32.500 -0.006 0.000 0.735 127 K HN 0.275 nan 8.250 nan 0.000 0.468 128 A N 1.821 124.652 122.820 0.019 0.000 2.316 128 A HA 0.397 4.717 4.320 -0.000 0.000 0.311 128 A C 0.099 177.694 177.584 0.018 0.000 1.339 128 A CA -0.242 51.802 52.037 0.011 0.000 0.960 128 A CB 0.247 19.254 19.000 0.012 0.000 1.152 128 A HN 0.252 nan 8.150 nan 0.000 0.547 129 S N 0.000 115.707 115.700 0.011 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 63.209 63.200 0.014 0.000 0.593 129 S HN 0.000 nan 8.310 nan 0.000 0.517