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 2az5_1_C DATA FIRST_RESID 10 DATA SEQUENCE DKPVAHVVAN PQAEGQLQWL NXXXXXLLAN GVELRDNQLV VPSEGLYLIY DATA SEQUENCE SQVLFKGQGc PSTHVLLTHT ISRIAVXXXT KVNLLSAIKS PcXXXXXXXX DATA SEQUENCE XXXPWYEPIY LGGVFQLEKG DRLSAEINRP DYLDFAESGQ VYFGIIAL 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 10 D HA 0.000 nan 4.640 nan 0.000 0.175 10 D C 0.000 176.296 176.300 -0.007 0.000 2.045 10 D CA 0.000 53.997 54.000 -0.005 0.000 0.868 10 D CB 0.000 40.797 40.800 -0.004 0.000 0.688 11 K N 1.505 121.895 120.400 -0.017 0.000 2.368 11 K HA 0.458 4.778 4.320 -0.001 0.000 0.282 11 K C -2.670 173.927 176.600 -0.005 0.000 1.035 11 K CA -1.361 54.908 56.287 -0.029 0.000 0.973 11 K CB 1.174 33.642 32.500 -0.054 0.000 0.957 11 K HN 0.155 nan 8.250 nan 0.000 0.474 12 P HA -0.085 nan 4.420 nan 0.000 0.262 12 P C -1.031 176.322 177.300 0.088 0.000 1.182 12 P CA 0.010 63.160 63.100 0.082 0.000 0.761 12 P CB 0.667 32.487 31.700 0.200 0.000 0.795 13 V N 2.451 122.405 119.914 0.066 0.000 3.049 13 V HA 0.872 4.991 4.120 -0.001 0.000 0.309 13 V C -1.612 174.499 176.094 0.028 0.000 1.148 13 V CA -0.735 61.602 62.300 0.061 0.000 0.990 13 V CB 2.128 33.980 31.823 0.047 0.000 1.039 13 V HN 0.649 nan 8.190 nan 0.000 0.430 14 A N 3.594 126.418 122.820 0.008 0.000 2.574 14 A HA 0.858 5.177 4.320 -0.001 0.000 0.297 14 A C -1.580 175.991 177.584 -0.021 0.000 1.062 14 A CA -0.346 51.657 52.037 -0.057 0.000 0.686 14 A CB 1.667 20.552 19.000 -0.191 0.000 1.285 14 A HN 1.663 nan 8.150 nan 0.000 0.403 15 H N 0.443 119.445 119.070 -0.113 0.000 3.198 15 H HA 0.502 5.057 4.556 -0.001 0.000 0.317 15 H C -1.107 174.197 175.328 -0.041 0.000 1.178 15 H CA -0.268 55.732 56.048 -0.080 0.000 1.609 15 H CB 1.104 30.877 29.762 0.018 0.000 1.819 15 H HN 0.928 nan 8.280 nan 0.000 0.533 16 V N 3.099 122.827 119.914 -0.310 0.000 2.612 16 V HA 0.795 4.914 4.120 -0.001 0.000 0.301 16 V C 0.030 176.148 176.094 0.039 0.000 1.046 16 V CA -0.503 61.746 62.300 -0.085 0.000 0.946 16 V CB 1.309 33.102 31.823 -0.050 0.000 1.003 16 V HN 0.533 nan 8.190 nan 0.000 0.459 17 V N 0.923 121.011 119.914 0.289 0.000 2.815 17 V HA 0.994 5.113 4.120 -0.001 0.000 0.314 17 V C 0.450 176.839 176.094 0.492 0.000 1.064 17 V CA -0.443 62.115 62.300 0.431 0.000 0.952 17 V CB 1.251 33.269 31.823 0.325 0.000 1.020 17 V HN 1.659 nan 8.190 nan 0.000 0.439 18 A N 2.466 125.527 122.820 0.402 0.000 2.388 18 A HA 0.452 4.772 4.320 -0.001 0.000 0.257 18 A C 0.358 177.946 177.584 0.006 0.000 1.095 18 A CA -0.181 51.897 52.037 0.068 0.000 0.791 18 A CB -0.134 18.868 19.000 0.003 0.000 1.029 18 A HN 1.079 nan 8.150 nan 0.000 0.489 19 N N 2.982 121.605 118.700 -0.130 0.000 2.399 19 N HA 0.185 4.924 4.740 -0.001 0.000 0.259 19 N C -1.522 173.682 175.510 -0.509 0.000 1.160 19 N CA -2.101 50.818 53.050 -0.218 0.000 0.946 19 N CB 0.920 39.315 38.487 -0.153 0.000 1.156 19 N HN 0.305 nan 8.380 nan 0.000 0.489 20 P HA -0.097 nan 4.420 nan 0.000 0.226 20 P C 0.009 176.844 177.300 -0.776 0.000 1.153 20 P CA 1.136 63.278 63.100 -1.597 0.000 0.777 20 P CB 0.428 31.492 31.700 -1.060 0.000 0.794 21 Q N -0.834 118.712 119.800 -0.424 0.000 2.220 21 Q HA 0.352 4.692 4.340 -0.001 0.000 0.205 21 Q C 0.697 176.591 176.000 -0.176 0.000 0.865 21 Q CA -0.230 55.430 55.803 -0.239 0.000 0.960 21 Q CB 0.636 29.275 28.738 -0.165 0.000 1.097 21 Q HN 0.131 nan 8.270 nan 0.000 0.493 22 A N 1.333 124.034 122.820 -0.197 0.000 2.302 22 A HA 0.291 4.610 4.320 -0.001 0.000 0.285 22 A C -0.339 177.191 177.584 -0.089 0.000 1.105 22 A CA -0.320 51.641 52.037 -0.127 0.000 0.816 22 A CB 0.654 19.575 19.000 -0.132 0.000 1.067 22 A HN 0.163 nan 8.150 nan 0.000 0.489 23 E N 0.836 120.997 120.200 -0.065 0.000 2.081 23 E HA 0.433 4.782 4.350 -0.001 0.000 0.276 23 E C 0.765 177.341 176.600 -0.039 0.000 0.950 23 E CA 0.342 56.714 56.400 -0.047 0.000 0.776 23 E CB 0.480 30.155 29.700 -0.042 0.000 1.094 23 E HN 1.298 nan 8.360 nan 0.000 0.402 24 G N 4.202 112.984 108.800 -0.031 0.000 2.283 24 G HA2 -0.318 3.641 3.960 -0.001 0.000 0.280 24 G HA3 -0.318 3.641 3.960 -0.001 0.000 0.280 24 G C -0.140 174.742 174.900 -0.030 0.000 1.029 24 G CA 0.675 45.759 45.100 -0.027 0.000 0.840 24 G HN 0.534 nan 8.290 nan 0.000 0.505 25 Q N -1.748 118.028 119.800 -0.040 0.000 2.377 25 Q HA 0.590 4.929 4.340 -0.001 0.000 0.279 25 Q C -0.839 175.097 176.000 -0.106 0.000 1.049 25 Q CA -1.162 54.601 55.803 -0.067 0.000 0.825 25 Q CB 2.189 30.881 28.738 -0.076 0.000 1.401 25 Q HN 0.301 nan 8.270 nan 0.000 0.404 26 L N 2.542 123.666 121.223 -0.165 0.000 2.295 26 L HA 0.287 4.626 4.340 -0.001 0.000 0.288 26 L C -0.932 175.632 176.870 -0.509 0.000 1.079 26 L CA 0.570 55.203 54.840 -0.345 0.000 0.830 26 L CB 0.666 42.505 42.059 -0.366 0.000 1.200 26 L HN 0.615 nan 8.230 nan 0.000 0.438 27 Q N 4.945 124.437 119.800 -0.512 0.000 2.331 27 Q HA 0.334 4.673 4.340 -0.001 0.000 0.267 27 Q C -1.760 173.979 176.000 -0.434 0.000 1.006 27 Q CA -0.670 54.892 55.803 -0.402 0.000 0.818 27 Q CB 0.910 29.538 28.738 -0.183 0.000 1.276 27 Q HN 0.700 nan 8.270 nan 0.000 0.450 28 W N 4.394 125.729 121.300 0.059 0.000 2.316 28 W HA 0.396 5.056 4.660 -0.001 0.000 0.311 28 W C -0.447 176.099 176.519 0.046 0.000 1.217 28 W CA -0.703 56.686 57.345 0.073 0.000 1.199 28 W CB 0.672 30.205 29.460 0.123 0.000 1.202 28 W HN 0.438 nan 8.180 nan 0.000 0.528 29 L N 4.579 125.967 121.223 0.274 0.000 2.326 29 L HA 0.195 4.535 4.340 -0.001 0.000 0.278 29 L C 0.659 177.623 176.870 0.157 0.000 1.092 29 L CA -0.751 54.186 54.840 0.161 0.000 0.810 29 L CB 0.250 42.380 42.059 0.118 0.000 1.153 29 L HN 0.540 nan 8.230 nan 0.000 0.439 37 L N 4.824 126.059 121.223 0.021 0.000 2.487 37 L HA 0.895 5.234 4.340 -0.001 0.000 0.261 37 L C -0.983 175.891 176.870 0.005 0.000 1.223 37 L CA 0.495 55.335 54.840 0.001 0.000 0.883 37 L CB 1.192 43.250 42.059 -0.001 0.000 1.065 37 L HN 0.851 nan 8.230 nan 0.000 0.488 38 A N 1.845 124.671 122.820 0.009 0.000 2.423 38 A HA 0.768 5.088 4.320 -0.001 0.000 0.304 38 A C 0.171 177.766 177.584 0.018 0.000 1.104 38 A CA -0.461 51.584 52.037 0.013 0.000 0.757 38 A CB 1.078 20.086 19.000 0.014 0.000 1.313 38 A HN 0.559 nan 8.150 nan 0.000 0.423 39 N N -0.098 118.612 118.700 0.016 0.000 2.735 39 N HA -0.210 4.529 4.740 -0.001 0.000 0.248 39 N C 0.881 176.408 175.510 0.028 0.000 1.083 39 N CA 2.504 55.566 53.050 0.020 0.000 0.703 39 N CB -1.287 37.212 38.487 0.020 0.000 1.005 39 N HN 2.214 nan 8.380 nan 0.000 0.550 40 G N -2.930 105.883 108.800 0.021 0.000 2.218 40 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.216 40 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.216 40 G C 0.008 174.917 174.900 0.014 0.000 0.994 40 G CA 0.014 45.127 45.100 0.021 0.000 0.637 40 G HN 0.450 nan 8.290 nan 0.000 0.505 41 V N 1.635 121.555 119.914 0.011 0.000 2.585 41 V HA 0.417 4.536 4.120 -0.001 0.000 0.296 41 V C 0.601 176.679 176.094 -0.026 0.000 1.035 41 V CA 0.487 62.776 62.300 -0.019 0.000 1.084 41 V CB 1.288 33.091 31.823 -0.034 0.000 0.953 41 V HN 0.427 nan 8.190 nan 0.000 0.483 42 E N 2.898 123.076 120.200 -0.035 0.000 2.244 42 E HA 0.558 4.907 4.350 -0.001 0.000 0.266 42 E C -1.128 175.453 176.600 -0.032 0.000 0.914 42 E CA -1.033 55.353 56.400 -0.023 0.000 0.794 42 E CB 2.452 32.145 29.700 -0.011 0.000 1.210 42 E HN 0.479 nan 8.360 nan 0.000 0.414 43 L N 2.844 124.062 121.223 -0.008 0.000 2.276 43 L HA 0.388 4.727 4.340 -0.001 0.000 0.286 43 L C -1.049 175.844 176.870 0.038 0.000 1.024 43 L CA 0.054 54.905 54.840 0.017 0.000 0.826 43 L CB 0.290 42.373 42.059 0.041 0.000 1.211 43 L HN 0.392 nan 8.230 nan 0.000 0.422 44 R N 3.659 124.184 120.500 0.042 0.000 2.621 44 R HA 0.321 4.660 4.340 -0.001 0.000 0.284 44 R C -0.786 175.549 176.300 0.058 0.000 0.998 44 R CA -0.853 55.273 56.100 0.042 0.000 0.895 44 R CB 1.572 31.886 30.300 0.024 0.000 1.195 44 R HN 0.628 nan 8.270 nan 0.000 0.450 45 D N 1.350 121.785 120.400 0.058 0.000 2.772 45 D HA -0.204 4.435 4.640 -0.001 0.000 0.233 45 D C -0.191 176.166 176.300 0.095 0.000 1.143 45 D CA 1.247 55.283 54.000 0.060 0.000 0.700 45 D CB -0.852 39.975 40.800 0.045 0.000 1.076 45 D HN 0.825 nan 8.370 nan 0.000 0.430 46 N N -1.069 117.711 118.700 0.133 0.000 2.741 46 N HA -0.251 4.488 4.740 -0.001 0.000 0.251 46 N C -0.967 174.734 175.510 0.318 0.000 1.112 46 N CA 1.700 54.892 53.050 0.237 0.000 0.750 46 N CB -0.462 38.132 38.487 0.179 0.000 1.119 46 N HN 0.668 nan 8.380 nan 0.000 0.561 47 Q N -0.291 119.630 119.800 0.201 0.000 2.394 47 Q HA 0.569 4.908 4.340 -0.001 0.000 0.273 47 Q C -0.502 175.548 176.000 0.084 0.000 1.089 47 Q CA -0.795 55.112 55.803 0.174 0.000 0.812 47 Q CB 1.797 30.598 28.738 0.106 0.000 1.353 47 Q HN 0.185 nan 8.270 nan 0.000 0.438 48 L N 1.932 123.174 121.223 0.031 0.000 2.331 48 L HA 0.420 4.759 4.340 -0.001 0.000 0.278 48 L C -0.653 176.157 176.870 -0.101 0.000 1.106 48 L CA -0.732 54.033 54.840 -0.126 0.000 0.824 48 L CB 0.871 42.707 42.059 -0.372 0.000 1.142 48 L HN 0.305 nan 8.230 nan 0.000 0.443 49 V N 3.889 123.746 119.914 -0.095 0.000 2.398 49 V HA 0.276 4.395 4.120 -0.001 0.000 0.286 49 V C 0.088 176.113 176.094 -0.116 0.000 1.026 49 V CA -0.853 61.397 62.300 -0.084 0.000 0.868 49 V CB 1.817 33.615 31.823 -0.042 0.000 0.982 49 V HN 0.526 nan 8.190 nan 0.000 0.443 50 V N 4.878 124.699 119.914 -0.154 0.000 2.461 50 V HA 0.466 4.585 4.120 -0.001 0.000 0.275 50 V C -1.349 174.709 176.094 -0.060 0.000 1.047 50 V CA -1.185 60.997 62.300 -0.197 0.000 0.955 50 V CB 1.336 32.884 31.823 -0.459 0.000 0.988 50 V HN 0.737 nan 8.190 nan 0.000 0.471 51 P HA 0.104 nan 4.420 nan 0.000 0.231 51 P C 0.194 177.537 177.300 0.071 0.000 1.168 51 P CA 0.651 63.776 63.100 0.042 0.000 0.779 51 P CB 0.282 32.013 31.700 0.051 0.000 0.844 52 S N -1.612 114.168 115.700 0.133 0.000 2.537 52 S HA 0.287 4.756 4.470 -0.001 0.000 0.271 52 S C -0.619 174.107 174.600 0.211 0.000 1.148 52 S CA -0.979 57.303 58.200 0.137 0.000 0.868 52 S CB 1.803 65.067 63.200 0.107 0.000 1.115 52 S HN -0.075 nan 8.310 nan 0.000 0.461 53 E N 0.822 121.107 120.200 0.142 0.000 2.442 53 E HA 0.448 4.797 4.350 -0.001 0.000 0.262 53 E C 0.394 177.099 176.600 0.175 0.000 1.004 53 E CA 1.192 57.685 56.400 0.154 0.000 0.928 53 E CB 0.460 30.212 29.700 0.087 0.000 0.937 53 E HN 1.202 nan 8.360 nan 0.000 0.446 54 G N 2.407 111.334 108.800 0.212 0.000 2.356 54 G HA2 0.129 4.088 3.960 -0.001 0.000 0.288 54 G HA3 0.129 4.088 3.960 -0.001 0.000 0.288 54 G C -1.403 173.570 174.900 0.122 0.000 1.302 54 G CA -0.709 44.440 45.100 0.081 0.000 0.887 54 G HN 0.469 nan 8.290 nan 0.000 0.521 55 L N 0.433 121.627 121.223 -0.048 0.000 2.276 55 L HA 0.610 4.949 4.340 -0.001 0.000 0.286 55 L C -0.910 175.898 176.870 -0.103 0.000 1.061 55 L CA -0.633 54.217 54.840 0.017 0.000 0.807 55 L CB 0.975 43.024 42.059 -0.016 0.000 1.177 55 L HN 0.495 nan 8.230 nan 0.000 0.429 56 Y N 3.047 123.400 120.300 0.089 0.000 2.391 56 Y HA 0.430 4.979 4.550 -0.001 0.000 0.341 56 Y C -0.094 175.891 175.900 0.142 0.000 0.965 56 Y CA -0.651 57.510 58.100 0.100 0.000 1.067 56 Y CB 1.882 40.400 38.460 0.096 0.000 1.199 56 Y HN 0.376 nan 8.280 nan 0.000 0.450 57 L N 4.944 126.319 121.223 0.252 0.000 2.360 57 L HA 0.370 4.709 4.340 -0.001 0.000 0.276 57 L C -0.634 176.445 176.870 0.349 0.000 1.121 57 L CA 0.139 55.137 54.840 0.264 0.000 0.845 57 L CB 0.325 42.506 42.059 0.203 0.000 1.143 57 L HN 0.527 nan 8.230 nan 0.000 0.452 58 I N 4.325 125.130 120.570 0.391 0.000 2.509 58 I HA 0.420 4.589 4.170 -0.001 0.000 0.293 58 I C -0.942 175.409 176.117 0.390 0.000 1.020 58 I CA -0.733 60.752 61.300 0.309 0.000 1.088 58 I CB 1.658 39.825 38.000 0.278 0.000 1.267 58 I HN 0.449 nan 8.210 nan 0.000 0.430 59 Y N 3.367 123.821 120.300 0.258 0.000 2.597 59 Y HA 0.835 5.384 4.550 -0.001 0.000 0.340 59 Y C -0.829 175.302 175.900 0.385 0.000 1.097 59 Y CA -1.058 57.217 58.100 0.291 0.000 1.037 59 Y CB 1.599 40.218 38.460 0.264 0.000 1.305 59 Y HN 0.558 nan 8.280 nan 0.000 0.463 60 S N 1.568 117.565 115.700 0.495 0.000 2.565 60 S HA 0.582 5.052 4.470 -0.001 0.000 0.269 60 S C -1.862 172.965 174.600 0.378 0.000 1.153 60 S CA -0.903 57.551 58.200 0.423 0.000 0.835 60 S CB 2.255 65.630 63.200 0.292 0.000 1.122 60 S HN 1.078 nan 8.310 nan 0.000 0.462 61 Q N 1.012 120.813 119.800 0.002 0.000 2.305 61 Q HA 0.647 4.986 4.340 -0.001 0.000 0.271 61 Q C -1.591 174.239 176.000 -0.283 0.000 1.046 61 Q CA -0.928 54.792 55.803 -0.139 0.000 0.798 61 Q CB 2.121 30.626 28.738 -0.389 0.000 1.286 61 Q HN 1.089 nan 8.270 nan 0.000 0.435 62 V N 1.746 121.461 119.914 -0.331 0.000 2.604 62 V HA 0.680 4.799 4.120 -0.001 0.000 0.305 62 V C -0.932 174.817 176.094 -0.576 0.000 1.043 62 V CA -0.869 61.095 62.300 -0.560 0.000 0.888 62 V CB 1.555 32.839 31.823 -0.899 0.000 0.995 62 V HN 0.752 nan 8.190 nan 0.000 0.429 63 L N 4.459 125.326 121.223 -0.593 0.000 2.307 63 L HA 0.678 5.017 4.340 -0.001 0.000 0.284 63 L C -0.998 175.520 176.870 -0.587 0.000 1.023 63 L CA -0.194 54.391 54.840 -0.425 0.000 0.810 63 L CB 1.648 43.578 42.059 -0.215 0.000 1.231 63 L HN 0.593 nan 8.230 nan 0.000 0.423 64 F N 2.805 122.712 119.950 -0.071 0.000 2.508 64 F HA 0.608 5.134 4.527 -0.001 0.000 0.325 64 F C 0.089 175.813 175.800 -0.127 0.000 1.090 64 F CA -0.735 57.242 58.000 -0.037 0.000 0.945 64 F CB 1.873 40.949 39.000 0.125 0.000 1.156 64 F HN 0.311 nan 8.300 nan 0.000 0.463 65 K N 1.531 121.807 120.400 -0.206 0.000 2.477 65 K HA 0.909 5.228 4.320 -0.001 0.000 0.255 65 K C -1.349 174.514 176.600 -1.229 0.000 0.952 65 K CA -0.633 55.167 56.287 -0.810 0.000 0.826 65 K CB 2.275 34.428 32.500 -0.577 0.000 1.331 65 K HN 0.809 nan 8.250 nan 0.000 0.437 66 G N 1.383 108.936 108.800 -2.078 0.000 2.690 66 G HA2 0.374 4.334 3.960 -0.001 0.000 0.291 66 G HA3 0.374 4.334 3.960 -0.001 0.000 0.291 66 G C -1.597 172.689 174.900 -1.024 0.000 1.403 66 G CA -0.657 43.570 45.100 -1.456 0.000 0.864 66 G HN 0.470 nan 8.290 nan 0.000 0.480 67 Q N 0.704 120.290 119.800 -0.356 0.000 2.400 67 Q HA 0.503 4.842 4.340 -0.001 0.000 0.255 67 Q C 0.690 176.699 176.000 0.013 0.000 1.008 67 Q CA 0.052 55.750 55.803 -0.175 0.000 0.841 67 Q CB 1.710 30.388 28.738 -0.099 0.000 1.220 67 Q HN 1.442 nan 8.270 nan 0.000 0.474 68 G N 1.379 110.222 108.800 0.071 0.000 2.740 68 G HA2 -0.284 3.675 3.960 -0.001 0.000 0.250 68 G HA3 -0.284 3.675 3.960 -0.001 0.000 0.250 68 G C -0.550 174.504 174.900 0.256 0.000 1.358 68 G CA -0.586 44.610 45.100 0.160 0.000 0.897 68 G HN 0.693 nan 8.290 nan 0.000 0.567 69 c N 2.438 121.131 118.600 0.155 0.000 2.340 69 c HA 0.730 5.300 4.570 -0.001 0.000 0.323 69 c C -0.232 173.905 174.090 0.079 0.000 1.260 69 c CA -0.198 56.194 56.329 0.105 0.000 1.464 69 c CB 0.743 43.273 42.510 0.032 0.000 2.156 69 c HN 0.946 nan 8.230 nan 0.000 0.476 70 P HA 0.333 nan 4.420 nan 0.000 0.337 70 P C 0.637 177.969 177.300 0.053 0.000 1.340 70 P CA -0.044 63.100 63.100 0.073 0.000 0.764 70 P CB 0.418 32.175 31.700 0.095 0.000 1.718 71 S N -2.893 112.837 115.700 0.049 0.000 2.527 71 S HA 0.061 4.530 4.470 -0.001 0.000 0.227 71 S C 1.033 175.661 174.600 0.046 0.000 1.059 71 S CA 0.181 58.404 58.200 0.039 0.000 0.919 71 S CB -0.879 62.338 63.200 0.029 0.000 0.805 71 S HN 0.589 nan 8.310 nan 0.000 0.500 72 T N 2.688 117.272 114.554 0.050 0.000 2.814 72 T HA 0.127 4.476 4.350 -0.001 0.000 0.297 72 T C -0.427 174.314 174.700 0.069 0.000 0.956 72 T CA -0.376 61.757 62.100 0.055 0.000 1.123 72 T CB -0.153 68.741 68.868 0.043 0.000 0.902 72 T HN 0.465 nan 8.240 nan 0.000 0.528 73 H N 5.010 124.057 119.070 -0.038 0.000 2.819 73 H HA 0.288 4.843 4.556 -0.001 0.000 0.303 73 H C -0.533 174.738 175.328 -0.094 0.000 1.058 73 H CA -0.513 55.490 56.048 -0.075 0.000 1.471 73 H CB 0.547 30.262 29.762 -0.079 0.000 1.480 73 H HN 0.342 nan 8.280 nan 0.000 0.517 74 V N 8.279 127.866 119.914 -0.545 0.000 2.408 74 V HA 0.108 4.227 4.120 -0.001 0.000 0.267 74 V C 0.505 176.236 176.094 -0.606 0.000 1.047 74 V CA -0.348 61.671 62.300 -0.468 0.000 0.937 74 V CB 0.680 32.214 31.823 -0.482 0.000 0.999 74 V HN 0.553 nan 8.190 nan 0.000 0.472 75 L N 6.449 127.443 121.223 -0.381 0.000 2.295 75 L HA 0.576 4.915 4.340 -0.001 0.000 0.285 75 L C -0.526 176.147 176.870 -0.330 0.000 1.035 75 L CA -0.475 54.166 54.840 -0.331 0.000 0.806 75 L CB 1.618 43.563 42.059 -0.190 0.000 1.214 75 L HN 0.452 nan 8.230 nan 0.000 0.426 76 L N 3.340 124.312 121.223 -0.419 0.000 2.298 76 L HA 0.493 4.832 4.340 -0.001 0.000 0.284 76 L C 0.166 176.837 176.870 -0.333 0.000 1.013 76 L CA -0.423 54.078 54.840 -0.564 0.000 0.824 76 L CB 1.748 43.212 42.059 -0.990 0.000 1.221 76 L HN 0.610 nan 8.230 nan 0.000 0.418 77 T N -1.221 113.229 114.554 -0.175 0.000 2.885 77 T HA 0.490 4.839 4.350 -0.001 0.000 0.285 77 T C -0.840 173.964 174.700 0.173 0.000 1.019 77 T CA -0.670 61.427 62.100 -0.006 0.000 1.010 77 T CB 1.941 70.808 68.868 -0.003 0.000 1.022 77 T HN 0.682 nan 8.240 nan 0.000 0.466 78 H N 1.115 120.224 119.070 0.064 0.000 2.856 78 H HA 0.546 5.102 4.556 -0.001 0.000 0.355 78 H C -1.401 173.949 175.328 0.037 0.000 1.079 78 H CA -0.733 55.370 56.048 0.093 0.000 1.240 78 H CB 2.078 31.930 29.762 0.150 0.000 1.701 78 H HN 1.046 nan 8.280 nan 0.000 0.527 79 T N 3.793 118.285 114.554 -0.105 0.000 2.933 79 T HA 0.451 4.800 4.350 -0.001 0.000 0.305 79 T C -0.775 173.777 174.700 -0.247 0.000 1.092 79 T CA -0.790 61.190 62.100 -0.200 0.000 1.008 79 T CB 1.326 70.150 68.868 -0.073 0.000 1.102 79 T HN 0.409 nan 8.240 nan 0.000 0.469 80 I N 2.752 123.159 120.570 -0.271 0.000 2.359 80 I HA 0.523 4.692 4.170 -0.001 0.000 0.294 80 I C 0.300 176.306 176.117 -0.185 0.000 0.987 80 I CA -0.521 60.627 61.300 -0.255 0.000 1.225 80 I CB 1.878 39.735 38.000 -0.239 0.000 1.366 80 I HN 0.648 nan 8.210 nan 0.000 0.466 81 S N 5.488 121.098 115.700 -0.149 0.000 2.536 81 S HA 0.537 5.006 4.470 -0.001 0.000 0.298 81 S C -0.556 173.979 174.600 -0.108 0.000 1.083 81 S CA -0.732 57.399 58.200 -0.116 0.000 0.995 81 S CB 2.092 65.251 63.200 -0.070 0.000 1.058 81 S HN 0.528 nan 8.310 nan 0.000 0.488 82 R N 2.352 122.783 120.500 -0.115 0.000 2.343 82 R HA 0.509 4.848 4.340 -0.001 0.000 0.320 82 R C -0.920 175.344 176.300 -0.060 0.000 0.956 82 R CA -0.536 55.503 56.100 -0.101 0.000 0.836 82 R CB 0.493 30.713 30.300 -0.133 0.000 1.151 82 R HN 0.723 nan 8.270 nan 0.000 0.450 83 I N 3.515 124.059 120.570 -0.042 0.000 2.307 83 I HA 0.369 4.538 4.170 -0.001 0.000 0.287 83 I C -0.501 175.600 176.117 -0.027 0.000 1.054 83 I CA -0.205 61.079 61.300 -0.027 0.000 1.218 83 I CB 1.217 39.208 38.000 -0.014 0.000 1.398 83 I HN 0.713 nan 8.210 nan 0.000 0.475 84 A N 7.709 130.515 122.820 -0.022 0.000 2.539 84 A HA 0.484 4.803 4.320 -0.001 0.000 0.306 84 A C 0.405 177.983 177.584 -0.009 0.000 1.392 84 A CA -0.417 51.610 52.037 -0.016 0.000 1.060 84 A CB -0.457 18.538 19.000 -0.009 0.000 1.134 84 A HN 0.649 nan 8.150 nan 0.000 0.542 90 K N 2.799 123.194 120.400 -0.009 0.000 2.427 90 K HA 0.829 5.148 4.320 -0.001 0.000 0.252 90 K C -1.899 174.689 176.600 -0.019 0.000 0.931 90 K CA -0.740 55.537 56.287 -0.016 0.000 0.793 90 K CB 2.200 34.692 32.500 -0.014 0.000 1.211 90 K HN 0.487 nan 8.250 nan 0.000 0.426 91 V N 3.056 122.951 119.914 -0.032 0.000 3.048 91 V HA 0.280 4.399 4.120 -0.001 0.000 0.303 91 V C -1.483 174.577 176.094 -0.057 0.000 1.214 91 V CA -1.050 61.231 62.300 -0.032 0.000 0.984 91 V CB 2.362 34.174 31.823 -0.019 0.000 1.054 91 V HN 0.840 nan 8.190 nan 0.000 0.430 92 N N 4.439 123.111 118.700 -0.047 0.000 2.440 92 N HA 0.230 4.970 4.740 -0.001 0.000 0.265 92 N C 0.804 176.267 175.510 -0.079 0.000 1.239 92 N CA 0.183 53.196 53.050 -0.062 0.000 0.909 92 N CB 1.162 39.629 38.487 -0.035 0.000 1.066 92 N HN 0.607 nan 8.380 nan 0.000 0.474 93 L N 1.675 122.801 121.223 -0.162 0.000 2.145 93 L HA 0.198 4.538 4.340 -0.001 0.000 0.201 93 L C 0.340 177.183 176.870 -0.045 0.000 1.075 93 L CA 0.883 55.569 54.840 -0.257 0.000 0.773 93 L CB 0.022 41.639 42.059 -0.736 0.000 0.936 93 L HN 0.325 nan 8.230 nan 0.000 0.451 94 L N -1.078 120.107 121.223 -0.063 0.000 2.493 94 L HA 0.445 4.785 4.340 -0.001 0.000 0.265 94 L C -0.792 176.043 176.870 -0.058 0.000 0.954 94 L CA -0.111 54.736 54.840 0.012 0.000 0.844 94 L CB 2.243 44.330 42.059 0.047 0.000 1.302 94 L HN -0.176 nan 8.230 nan 0.000 0.405 95 S N 1.619 117.305 115.700 -0.024 0.000 2.533 95 S HA 0.944 5.414 4.470 -0.001 0.000 0.271 95 S C -1.587 173.009 174.600 -0.006 0.000 1.143 95 S CA -0.115 58.060 58.200 -0.042 0.000 0.891 95 S CB 1.958 65.141 63.200 -0.027 0.000 1.105 95 S HN 0.837 nan 8.310 nan 0.000 0.468 96 A N 3.509 126.330 122.820 0.001 0.000 2.572 96 A HA 0.874 5.193 4.320 -0.001 0.000 0.295 96 A C -1.618 175.979 177.584 0.022 0.000 1.072 96 A CA -0.601 51.450 52.037 0.024 0.000 0.691 96 A CB 1.128 20.156 19.000 0.047 0.000 1.291 96 A HN 0.768 nan 8.150 nan 0.000 0.404 97 I N 0.734 121.301 120.570 -0.006 0.000 2.647 97 I HA 0.474 4.644 4.170 -0.001 0.000 0.295 97 I C -0.385 175.687 176.117 -0.074 0.000 1.078 97 I CA -0.515 60.757 61.300 -0.046 0.000 1.048 97 I CB 2.511 40.481 38.000 -0.049 0.000 1.239 97 I HN 0.594 nan 8.210 nan 0.000 0.421 98 K N 2.886 123.201 120.400 -0.142 0.000 2.426 98 K HA 0.579 4.899 4.320 -0.001 0.000 0.251 98 K C -0.994 175.438 176.600 -0.280 0.000 0.941 98 K CA -0.738 55.443 56.287 -0.177 0.000 0.808 98 K CB 2.486 34.887 32.500 -0.164 0.000 1.265 98 K HN 0.668 nan 8.250 nan 0.000 0.432 99 S N 0.886 116.424 115.700 -0.271 0.000 2.542 99 S HA 0.261 4.731 4.470 -0.001 0.000 0.245 99 S C -1.629 172.717 174.600 -0.423 0.000 1.325 99 S CA -1.063 56.921 58.200 -0.360 0.000 1.176 99 S CB 0.991 64.090 63.200 -0.167 0.000 1.045 99 S HN 0.460 nan 8.310 nan 0.000 0.481 100 P HA 0.116 nan 4.420 nan 0.000 0.226 100 P C 0.067 176.956 177.300 -0.685 0.000 1.153 100 P CA 0.197 62.790 63.100 -0.845 0.000 0.777 100 P CB -0.067 30.506 31.700 -1.878 0.000 0.794 114 W N 1.930 123.064 121.300 -0.277 0.000 2.639 114 W HA 0.724 5.383 4.660 -0.001 0.000 0.347 114 W C -2.026 174.221 176.519 -0.452 0.000 1.067 114 W CA -0.955 56.270 57.345 -0.201 0.000 1.218 114 W CB 0.742 30.123 29.460 -0.131 0.000 1.393 114 W HN 0.217 nan 8.180 nan 0.000 0.557 115 Y N 1.108 121.586 120.300 0.296 0.000 2.373 115 Y HA 0.339 4.888 4.550 -0.001 0.000 0.336 115 Y C -0.160 175.905 175.900 0.274 0.000 0.979 115 Y CA -1.041 57.169 58.100 0.184 0.000 1.080 115 Y CB 1.991 40.491 38.460 0.066 0.000 1.190 115 Y HN 0.265 nan 8.280 nan 0.000 0.446 116 E N 4.600 125.053 120.200 0.422 0.000 2.263 116 E HA 0.371 4.721 4.350 -0.001 0.000 0.268 116 E C -3.026 173.697 176.600 0.204 0.000 0.884 116 E CA -2.068 54.501 56.400 0.282 0.000 0.766 116 E CB 2.851 32.689 29.700 0.230 0.000 1.196 116 E HN 0.255 nan 8.360 nan 0.000 0.416 117 P HA 0.504 nan 4.420 nan 0.000 0.287 117 P C -0.296 176.803 177.300 -0.334 0.000 1.270 117 P CA -0.576 62.416 63.100 -0.180 0.000 0.844 117 P CB 1.399 32.932 31.700 -0.279 0.000 1.068 118 I N 2.334 122.712 120.570 -0.321 0.000 2.499 118 I HA 0.358 4.527 4.170 -0.001 0.000 0.288 118 I C -0.527 175.477 176.117 -0.189 0.000 1.048 118 I CA -0.873 60.293 61.300 -0.222 0.000 1.062 118 I CB 1.483 39.585 38.000 0.170 0.000 1.238 118 I HN 0.312 nan 8.210 nan 0.000 0.426 119 Y N 5.908 126.323 120.300 0.191 0.000 2.487 119 Y HA 0.791 5.341 4.550 -0.001 0.000 0.337 119 Y C -0.272 175.730 175.900 0.170 0.000 1.076 119 Y CA -1.052 57.161 58.100 0.187 0.000 1.115 119 Y CB 1.717 40.271 38.460 0.157 0.000 1.235 119 Y HN 0.262 nan 8.280 nan 0.000 0.468 120 L N 1.263 122.690 121.223 0.339 0.000 2.434 120 L HA 0.932 5.271 4.340 -0.001 0.000 0.260 120 L C -0.374 176.666 176.870 0.284 0.000 0.983 120 L CA -0.879 54.091 54.840 0.218 0.000 0.820 120 L CB 2.770 44.850 42.059 0.036 0.000 1.361 120 L HN 0.884 nan 8.230 nan 0.000 0.410 121 G N 0.260 109.216 108.800 0.259 0.000 2.655 121 G HA2 0.666 4.626 3.960 -0.001 0.000 0.296 121 G HA3 0.666 4.626 3.960 -0.001 0.000 0.296 121 G C -1.333 173.721 174.900 0.257 0.000 1.485 121 G CA 0.089 45.367 45.100 0.296 0.000 0.869 121 G HN 0.936 nan 8.290 nan 0.000 0.540 122 G N -1.643 107.334 108.800 0.295 0.000 2.430 122 G HA2 0.673 4.633 3.960 -0.001 0.000 0.300 122 G HA3 0.673 4.633 3.960 -0.001 0.000 0.300 122 G C -1.621 173.255 174.900 -0.041 0.000 1.330 122 G CA 0.119 45.252 45.100 0.055 0.000 0.813 122 G HN 1.698 nan 8.290 nan 0.000 0.487 123 V N -0.071 119.636 119.914 -0.345 0.000 2.472 123 V HA 0.883 5.002 4.120 -0.001 0.000 0.290 123 V C -1.240 174.460 176.094 -0.656 0.000 1.037 123 V CA -0.708 61.435 62.300 -0.260 0.000 0.908 123 V CB 0.648 32.398 31.823 -0.122 0.000 0.985 123 V HN 0.552 nan 8.190 nan 0.000 0.454 124 F N 3.676 123.691 119.950 0.108 0.000 2.588 124 F HA 0.520 5.046 4.527 -0.001 0.000 0.310 124 F C -0.200 175.679 175.800 0.131 0.000 1.082 124 F CA -0.788 57.272 58.000 0.100 0.000 0.929 124 F CB 2.059 41.112 39.000 0.088 0.000 1.254 124 F HN 0.441 nan 8.300 nan 0.000 0.455 125 Q N 3.088 123.049 119.800 0.269 0.000 2.314 125 Q HA 0.598 4.938 4.340 -0.001 0.000 0.257 125 Q C -1.787 174.342 176.000 0.214 0.000 0.975 125 Q CA 0.201 56.130 55.803 0.210 0.000 0.933 125 Q CB 0.620 29.437 28.738 0.131 0.000 1.195 125 Q HN 0.668 nan 8.270 nan 0.000 0.426 126 L N 2.753 124.121 121.223 0.242 0.000 2.319 126 L HA 0.608 4.948 4.340 -0.001 0.000 0.267 126 L C -0.159 176.778 176.870 0.112 0.000 1.011 126 L CA -1.217 53.697 54.840 0.123 0.000 0.818 126 L CB 2.022 44.059 42.059 -0.035 0.000 1.316 126 L HN 0.549 nan 8.230 nan 0.000 0.432 127 E N 0.817 121.043 120.200 0.043 0.000 2.222 127 E HA 0.269 4.618 4.350 -0.001 0.000 0.272 127 E C -0.757 175.854 176.600 0.019 0.000 0.982 127 E CA -0.708 55.717 56.400 0.042 0.000 0.842 127 E CB 1.402 31.119 29.700 0.027 0.000 1.144 127 E HN 0.223 nan 8.360 nan 0.000 0.397 128 K N 0.735 121.155 120.400 0.034 0.000 2.484 128 K HA 0.132 4.451 4.320 -0.001 0.000 0.280 128 K C 0.584 177.183 176.600 -0.002 0.000 1.013 128 K CA 1.146 57.447 56.287 0.023 0.000 1.029 128 K CB -0.113 32.406 32.500 0.032 0.000 0.902 128 K HN 0.678 nan 8.250 nan 0.000 0.481 129 G N 3.068 111.857 108.800 -0.019 0.000 2.162 129 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.260 129 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.260 129 G C -0.312 174.566 174.900 -0.036 0.000 0.976 129 G CA 0.316 45.402 45.100 -0.024 0.000 0.655 129 G HN 0.759 nan 8.290 nan 0.000 0.533 130 D N 0.156 120.523 120.400 -0.055 0.000 2.400 130 D HA 0.490 5.129 4.640 -0.001 0.000 0.238 130 D C 1.081 177.333 176.300 -0.080 0.000 1.157 130 D CA 0.332 54.292 54.000 -0.066 0.000 0.889 130 D CB 0.450 41.198 40.800 -0.087 0.000 1.199 130 D HN 0.438 nan 8.370 nan 0.000 0.436 131 R N 0.908 121.373 120.500 -0.057 0.000 2.637 131 R HA 0.634 4.973 4.340 -0.001 0.000 0.291 131 R C -0.736 175.546 176.300 -0.030 0.000 0.963 131 R CA -0.784 55.292 56.100 -0.040 0.000 0.901 131 R CB 1.473 31.766 30.300 -0.011 0.000 1.160 131 R HN 0.263 nan 8.270 nan 0.000 0.457 132 L N 1.839 123.066 121.223 0.008 0.000 2.356 132 L HA 0.461 4.800 4.340 -0.001 0.000 0.277 132 L C -0.383 176.607 176.870 0.201 0.000 0.996 132 L CA -0.689 54.202 54.840 0.085 0.000 0.822 132 L CB 2.078 44.204 42.059 0.111 0.000 1.256 132 L HN 0.705 nan 8.230 nan 0.000 0.413 133 S N 1.865 117.607 115.700 0.071 0.000 2.501 133 S HA 0.866 5.336 4.470 -0.001 0.000 0.301 133 S C -0.424 174.010 174.600 -0.278 0.000 1.096 133 S CA -0.720 57.484 58.200 0.007 0.000 1.063 133 S CB 2.190 65.410 63.200 0.034 0.000 1.042 133 S HN 0.665 nan 8.310 nan 0.000 0.494 134 A N 2.548 125.085 122.820 -0.473 0.000 2.291 134 A HA 0.746 5.066 4.320 -0.001 0.000 0.311 134 A C -0.332 177.324 177.584 0.121 0.000 1.224 134 A CA -0.672 51.101 52.037 -0.440 0.000 0.821 134 A CB 0.670 18.983 19.000 -1.146 0.000 1.172 134 A HN 0.890 nan 8.150 nan 0.000 0.494 135 E N 1.191 121.479 120.200 0.146 0.000 2.369 135 E HA 0.703 5.052 4.350 -0.001 0.000 0.270 135 E C -0.741 175.998 176.600 0.231 0.000 0.909 135 E CA -0.665 55.823 56.400 0.146 0.000 0.775 135 E CB 2.650 32.394 29.700 0.073 0.000 1.270 135 E HN 0.753 nan 8.360 nan 0.000 0.445 136 I N -1.364 119.290 120.570 0.140 0.000 3.239 136 I HA 0.470 4.640 4.170 -0.001 0.000 0.314 136 I C 0.345 176.533 176.117 0.118 0.000 1.126 136 I CA -0.955 60.454 61.300 0.181 0.000 0.973 136 I CB 1.657 39.790 38.000 0.222 0.000 1.252 136 I HN 0.438 nan 8.210 nan 0.000 0.463 137 N N 0.733 119.500 118.700 0.112 0.000 2.368 137 N HA 0.064 4.804 4.740 -0.001 0.000 0.178 137 N C 0.259 175.809 175.510 0.067 0.000 1.076 137 N CA 0.235 53.319 53.050 0.057 0.000 0.889 137 N CB 0.237 38.733 38.487 0.015 0.000 1.040 137 N HN 0.507 nan 8.380 nan 0.000 0.463 138 R N 1.173 121.749 120.500 0.126 0.000 2.585 138 R HA 0.323 4.663 4.340 -0.001 0.000 0.278 138 R C -1.954 174.479 176.300 0.223 0.000 1.663 138 R CA -1.608 54.589 56.100 0.162 0.000 1.592 138 R CB 1.240 31.680 30.300 0.233 0.000 1.200 138 R HN 0.158 nan 8.270 nan 0.000 0.611 139 P HA -0.186 nan 4.420 nan 0.000 0.218 139 P C 0.682 178.007 177.300 0.042 0.000 1.148 139 P CA 1.211 64.349 63.100 0.063 0.000 0.822 139 P CB 0.291 31.999 31.700 0.013 0.000 0.784 140 D N -0.909 119.480 120.400 -0.019 0.000 2.218 140 D HA -0.215 4.425 4.640 -0.001 0.000 0.204 140 D C 1.620 177.833 176.300 -0.144 0.000 0.976 140 D CA 1.074 55.000 54.000 -0.125 0.000 0.853 140 D CB -1.147 39.501 40.800 -0.253 0.000 0.939 140 D HN 0.290 nan 8.370 nan 0.000 0.481 141 Y N 0.642 120.993 120.300 0.085 0.000 2.511 141 Y HA 0.205 4.754 4.550 -0.001 0.000 0.279 141 Y C 1.299 177.227 175.900 0.048 0.000 1.157 141 Y CA -0.685 57.478 58.100 0.105 0.000 1.300 141 Y CB 0.233 38.846 38.460 0.256 0.000 1.052 141 Y HN -0.173 nan 8.280 nan 0.000 0.529 142 L N 1.343 122.600 121.223 0.056 0.000 2.573 142 L HA -0.134 4.205 4.340 -0.001 0.000 0.290 142 L C -0.088 176.495 176.870 -0.479 0.000 1.247 142 L CA 0.522 55.136 54.840 -0.377 0.000 0.876 142 L CB 0.207 41.918 42.059 -0.580 0.000 1.123 142 L HN 0.114 nan 8.230 nan 0.000 0.505 143 D N 2.389 122.416 120.400 -0.622 0.000 2.461 143 D HA 0.234 4.873 4.640 -0.001 0.000 0.240 143 D C -0.239 175.779 176.300 -0.470 0.000 1.094 143 D CA -0.246 53.516 54.000 -0.397 0.000 0.868 143 D CB 0.496 41.176 40.800 -0.200 0.000 1.062 143 D HN 0.214 nan 8.370 nan 0.000 0.530 144 F N 2.077 122.003 119.950 -0.039 0.000 2.668 144 F HA 0.316 4.842 4.527 -0.001 0.000 0.297 144 F C 1.982 177.784 175.800 0.002 0.000 1.124 144 F CA -0.441 57.545 58.000 -0.023 0.000 1.353 144 F CB 0.393 39.373 39.000 -0.034 0.000 0.992 144 F HN 0.464 nan 8.300 nan 0.000 0.524 145 A N -0.124 122.765 122.820 0.115 0.000 1.877 145 A HA -0.121 4.199 4.320 -0.001 0.000 0.216 145 A C 1.027 178.667 177.584 0.095 0.000 1.186 145 A CA 1.043 53.138 52.037 0.096 0.000 0.620 145 A CB -0.338 18.710 19.000 0.080 0.000 0.822 145 A HN 0.343 nan 8.150 nan 0.000 0.443 146 E N 1.062 121.318 120.200 0.092 0.000 2.200 146 E HA 0.367 4.716 4.350 -0.001 0.000 0.283 146 E C -0.400 176.283 176.600 0.139 0.000 1.015 146 E CA -0.260 56.200 56.400 0.100 0.000 0.819 146 E CB 1.120 30.875 29.700 0.091 0.000 1.081 146 E HN 0.485 nan 8.360 nan 0.000 0.397 147 S N 1.815 117.596 115.700 0.135 0.000 2.548 147 S HA 0.383 4.852 4.470 -0.001 0.000 0.277 147 S C 1.098 175.812 174.600 0.190 0.000 1.315 147 S CA -0.131 58.164 58.200 0.158 0.000 1.050 147 S CB 1.121 64.390 63.200 0.114 0.000 0.918 147 S HN 0.850 nan 8.310 nan 0.000 0.497 148 G N 1.943 110.887 108.800 0.239 0.000 2.179 148 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.257 148 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.257 148 G C 0.574 175.727 174.900 0.422 0.000 1.010 148 G CA 0.342 45.632 45.100 0.316 0.000 0.736 148 G HN 0.648 nan 8.290 nan 0.000 0.513 149 Q N -0.929 119.062 119.800 0.318 0.000 2.319 149 Q HA 0.279 4.618 4.340 -0.001 0.000 0.202 149 Q C 0.849 176.889 176.000 0.066 0.000 0.896 149 Q CA 0.448 56.425 55.803 0.290 0.000 0.942 149 Q CB 0.961 29.803 28.738 0.173 0.000 1.083 149 Q HN 0.505 nan 8.270 nan 0.000 0.510 150 V N 2.587 122.570 119.914 0.114 0.000 2.313 150 V HA 0.365 4.484 4.120 -0.001 0.000 0.278 150 V C -0.766 175.505 176.094 0.296 0.000 1.017 150 V CA -0.789 61.514 62.300 0.005 0.000 0.823 150 V CB 0.141 31.949 31.823 -0.024 0.000 1.010 150 V HN 0.158 nan 8.190 nan 0.000 0.443 151 Y N 3.469 123.977 120.300 0.346 0.000 2.728 151 Y HA 0.903 5.452 4.550 -0.001 0.000 0.330 151 Y C -1.472 174.404 175.900 -0.040 0.000 1.234 151 Y CA -2.529 55.668 58.100 0.161 0.000 1.070 151 Y CB 1.681 40.098 38.460 -0.072 0.000 1.300 151 Y HN 0.386 nan 8.280 nan 0.000 0.467 152 F N 0.482 120.191 119.950 -0.402 0.000 2.639 152 F HA 0.780 5.306 4.527 -0.001 0.000 0.326 152 F C -0.938 174.408 175.800 -0.758 0.000 1.150 152 F CA -0.793 56.786 58.000 -0.703 0.000 1.057 152 F CB 1.673 39.837 39.000 -1.394 0.000 1.300 152 F HN 1.037 nan 8.300 nan 0.000 0.486 153 G N 5.040 113.143 108.800 -1.163 0.000 2.684 153 G HA2 0.707 4.667 3.960 -0.001 0.000 0.290 153 G HA3 0.707 4.667 3.960 -0.001 0.000 0.290 153 G C -1.906 172.447 174.900 -0.913 0.000 1.425 153 G CA -0.673 43.747 45.100 -1.133 0.000 0.822 153 G HN 1.061 nan 8.290 nan 0.000 0.482 154 I N -1.712 118.634 120.570 -0.374 0.000 2.769 154 I HA 0.871 5.040 4.170 -0.001 0.000 0.298 154 I C -1.201 175.013 176.117 0.161 0.000 1.128 154 I CA -1.445 59.836 61.300 -0.031 0.000 1.031 154 I CB 2.509 40.484 38.000 -0.042 0.000 1.235 154 I HN 0.661 nan 8.210 nan 0.000 0.423 155 I N 3.306 124.021 120.570 0.241 0.000 2.512 155 I HA 0.842 5.011 4.170 -0.001 0.000 0.287 155 I C -0.337 175.822 176.117 0.071 0.000 1.069 155 I CA -0.436 60.958 61.300 0.157 0.000 1.056 155 I CB 1.771 39.847 38.000 0.126 0.000 1.229 155 I HN 0.852 nan 8.210 nan 0.000 0.429 156 A N 7.571 130.343 122.820 -0.081 0.000 2.440 156 A HA 0.609 4.928 4.320 -0.001 0.000 0.251 156 A C -0.124 177.312 177.584 -0.248 0.000 1.089 156 A CA -0.362 51.401 52.037 -0.455 0.000 0.779 156 A CB 0.307 18.972 19.000 -0.559 0.000 1.022 156 A HN 0.833 nan 8.150 nan 0.000 0.492 157 L N 0.000 121.070 121.223 -0.254 0.000 2.949 157 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 157 L CA 0.000 54.757 54.840 -0.138 0.000 0.813 157 L CB 0.000 42.004 42.059 -0.092 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502