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 3hhq_1_G DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKGSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSLE 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 7 K HA 0.000 nan 4.320 nan 0.000 0.191 7 K C 0.000 176.608 176.600 0.013 0.000 0.988 7 K CA 0.000 56.297 56.287 0.017 0.000 0.838 7 K CB 0.000 32.511 32.500 0.019 0.000 1.064 8 V N 2.277 122.196 119.914 0.008 0.000 2.472 8 V HA 0.386 4.509 4.120 0.005 0.000 0.290 8 V C -0.450 175.635 176.094 -0.015 0.000 1.037 8 V CA -0.761 61.537 62.300 -0.003 0.000 0.908 8 V CB 1.260 33.083 31.823 -0.000 0.000 0.985 8 V HN 0.487 nan 8.190 nan 0.000 0.454 9 L N 7.114 128.306 121.223 -0.052 0.000 2.255 9 L HA 0.445 4.788 4.340 0.005 0.000 0.289 9 L C 0.045 176.880 176.870 -0.059 0.000 1.046 9 L CA 0.205 54.991 54.840 -0.090 0.000 0.816 9 L CB 0.473 42.384 42.059 -0.246 0.000 1.197 9 L HN 0.516 nan 8.230 nan 0.000 0.427 10 K N 6.422 126.824 120.400 0.003 0.000 2.201 10 K HA 0.516 4.840 4.320 0.005 0.000 0.278 10 K C -0.935 175.696 176.600 0.052 0.000 1.027 10 K CA -0.597 55.701 56.287 0.018 0.000 0.909 10 K CB 1.411 33.928 32.500 0.027 0.000 1.062 10 K HN 0.496 nan 8.250 nan 0.000 0.465 11 I N 2.688 123.276 120.570 0.029 0.000 2.474 11 I HA 0.218 4.391 4.170 0.005 0.000 0.294 11 I C -0.260 175.880 176.117 0.038 0.000 1.005 11 I CA -0.551 60.785 61.300 0.059 0.000 1.113 11 I CB 1.663 39.677 38.000 0.022 0.000 1.289 11 I HN 0.643 nan 8.210 nan 0.000 0.436 12 Q N 6.561 126.387 119.800 0.043 0.000 2.341 12 Q HA 0.508 4.851 4.340 0.005 0.000 0.268 12 Q C -1.680 174.329 176.000 0.015 0.000 1.013 12 Q CA -0.645 55.165 55.803 0.011 0.000 0.798 12 Q CB 1.769 30.497 28.738 -0.016 0.000 1.253 12 Q HN 0.609 nan 8.270 nan 0.000 0.457 13 L N 4.596 125.825 121.223 0.010 0.000 2.319 13 L HA 0.348 4.691 4.340 0.005 0.000 0.280 13 L C 1.169 178.038 176.870 -0.002 0.000 1.099 13 L CA -0.107 54.739 54.840 0.010 0.000 0.828 13 L CB 0.733 42.795 42.059 0.004 0.000 1.150 13 L HN 0.663 nan 8.230 nan 0.000 0.442 14 R N 1.021 121.521 120.500 -0.001 0.000 2.265 14 R HA 0.115 4.458 4.340 0.005 0.000 0.194 14 R C 0.216 176.512 176.300 -0.006 0.000 0.931 14 R CA 0.227 56.322 56.100 -0.009 0.000 1.032 14 R CB 0.557 30.849 30.300 -0.015 0.000 0.980 14 R HN 0.819 nan 8.270 nan 0.000 0.497 15 S N -2.316 113.383 115.700 -0.002 0.000 2.688 15 S HA 0.495 4.968 4.470 0.005 0.000 0.275 15 S C 0.205 174.802 174.600 -0.004 0.000 1.175 15 S CA -0.519 57.679 58.200 -0.003 0.000 0.818 15 S CB 1.527 64.726 63.200 -0.001 0.000 1.157 15 S HN -0.031 nan 8.310 nan 0.000 0.482 16 A N 0.651 123.467 122.820 -0.007 0.000 2.167 16 A HA 0.245 4.568 4.320 0.005 0.000 0.214 16 A C 1.798 179.375 177.584 -0.012 0.000 1.151 16 A CA 1.109 53.139 52.037 -0.011 0.000 0.735 16 A CB -1.059 17.934 19.000 -0.012 0.000 0.802 16 A HN 0.745 nan 8.150 nan 0.000 0.467 17 S N -0.020 115.676 115.700 -0.006 0.000 2.481 17 S HA 0.276 4.749 4.470 0.005 0.000 0.231 17 S C 1.136 175.738 174.600 0.003 0.000 0.996 17 S CA 0.442 58.641 58.200 -0.002 0.000 0.942 17 S CB -0.287 62.916 63.200 0.005 0.000 0.768 17 S HN 0.727 nan 8.310 nan 0.000 0.520 18 A N 1.565 124.389 122.820 0.006 0.000 2.351 18 A HA 0.547 4.871 4.320 0.005 0.000 0.257 18 A C 0.217 177.796 177.584 -0.010 0.000 1.087 18 A CA -0.111 51.939 52.037 0.020 0.000 0.798 18 A CB 0.322 19.340 19.000 0.030 0.000 1.033 18 A HN 0.222 nan 8.150 nan 0.000 0.488 19 T N 1.212 115.764 114.554 -0.003 0.000 2.841 19 T HA 0.419 4.773 4.350 0.005 0.000 0.283 19 T C -0.229 174.467 174.700 -0.008 0.000 1.000 19 T CA -0.481 61.556 62.100 -0.105 0.000 0.977 19 T CB 1.388 70.015 68.868 -0.403 0.000 0.979 19 T HN 0.458 nan 8.240 nan 0.000 0.446 20 V N 5.539 125.436 119.914 -0.027 0.000 2.493 20 V HA 0.101 4.224 4.120 0.005 0.000 0.292 20 V C -1.826 174.334 176.094 0.110 0.000 1.016 20 V CA -1.080 61.237 62.300 0.027 0.000 1.097 20 V CB -0.203 31.621 31.823 0.001 0.000 0.947 20 V HN 0.731 nan 8.190 nan 0.000 0.479 21 P HA 0.130 nan 4.420 nan 0.000 0.266 21 P C -0.257 177.208 177.300 0.275 0.000 1.193 21 P CA 0.290 63.530 63.100 0.234 0.000 0.770 21 P CB 0.282 32.003 31.700 0.035 0.000 0.836 22 T N -0.274 114.497 114.554 0.361 0.000 2.900 22 T HA 0.517 4.870 4.350 0.005 0.000 0.295 22 T C -0.666 174.144 174.700 0.183 0.000 1.044 22 T CA -1.135 61.136 62.100 0.285 0.000 0.995 22 T CB 1.807 70.828 68.868 0.255 0.000 1.072 22 T HN 0.110 nan 8.240 nan 0.000 0.473 23 K N 0.547 120.989 120.400 0.070 0.000 2.164 23 K HA 0.568 4.891 4.320 0.005 0.000 0.258 23 K C 0.895 177.467 176.600 -0.046 0.000 0.951 23 K CA -0.844 55.370 56.287 -0.122 0.000 0.844 23 K CB 1.683 34.010 32.500 -0.288 0.000 1.099 23 K HN 0.894 nan 8.250 nan 0.000 0.435 24 G N 0.294 109.059 108.800 -0.059 0.000 3.126 24 G HA2 -0.015 3.949 3.960 0.005 0.000 0.224 24 G HA3 -0.015 3.949 3.960 0.005 0.000 0.224 24 G C 0.075 174.951 174.900 -0.041 0.000 1.142 24 G CA 0.133 45.216 45.100 -0.030 0.000 0.759 24 G HN 0.480 nan 8.290 nan 0.000 0.550 25 S N -1.585 114.075 115.700 -0.068 0.000 2.537 25 S HA 0.586 5.060 4.470 0.005 0.000 0.270 25 S C 0.930 175.482 174.600 -0.081 0.000 1.142 25 S CA 0.483 58.645 58.200 -0.062 0.000 0.870 25 S CB 1.422 64.586 63.200 -0.060 0.000 1.112 25 S HN 0.497 nan 8.310 nan 0.000 0.466 26 A N 2.323 125.108 122.820 -0.059 0.000 1.972 26 A HA 0.049 4.372 4.320 0.005 0.000 0.219 26 A C 1.869 179.409 177.584 -0.074 0.000 1.169 26 A CA 2.179 54.181 52.037 -0.059 0.000 0.635 26 A CB -1.244 17.735 19.000 -0.034 0.000 0.810 26 A HN 1.445 nan 8.150 nan 0.000 0.446 27 T N -2.738 111.774 114.554 -0.070 0.000 3.069 27 T HA 0.583 4.936 4.350 0.005 0.000 0.252 27 T C 0.758 175.404 174.700 -0.090 0.000 1.053 27 T CA 0.293 62.352 62.100 -0.070 0.000 0.964 27 T CB -0.347 68.492 68.868 -0.048 0.000 1.005 27 T HN 0.633 nan 8.240 nan 0.000 0.532 28 A N 1.077 123.828 122.820 -0.116 0.000 2.555 28 A HA 0.618 4.941 4.320 0.005 0.000 0.233 28 A C 1.848 179.332 177.584 -0.166 0.000 1.060 28 A CA 0.221 52.176 52.037 -0.137 0.000 0.759 28 A CB -0.233 18.671 19.000 -0.160 0.000 0.995 28 A HN 0.603 nan 8.150 nan 0.000 0.506 29 A N 2.106 124.846 122.820 -0.134 0.000 2.014 29 A HA 0.418 4.741 4.320 0.005 0.000 0.218 29 A C 1.227 178.715 177.584 -0.159 0.000 1.163 29 A CA 1.532 53.498 52.037 -0.119 0.000 0.652 29 A CB -0.429 18.524 19.000 -0.079 0.000 0.808 29 A HN 1.777 nan 8.150 nan 0.000 0.449 30 G N -2.513 106.162 108.800 -0.208 0.000 2.619 30 G HA2 0.539 4.502 3.960 0.005 0.000 0.296 30 G HA3 0.539 4.502 3.960 0.005 0.000 0.296 30 G C -1.418 173.293 174.900 -0.315 0.000 1.334 30 G CA -0.601 44.388 45.100 -0.185 0.000 0.934 30 G HN 0.073 nan 8.290 nan 0.000 0.476 31 Y N 0.712 120.953 120.300 -0.100 0.000 2.330 31 Y HA 0.279 4.832 4.550 0.005 0.000 0.336 31 Y C 0.393 176.228 175.900 -0.109 0.000 1.036 31 Y CA -0.794 57.252 58.100 -0.089 0.000 1.125 31 Y CB 1.392 39.788 38.460 -0.106 0.000 1.194 31 Y HN 0.333 nan 8.280 nan 0.000 0.469 32 D N 3.737 124.139 120.400 0.003 0.000 2.455 32 D HA 0.119 4.763 4.640 0.005 0.000 0.241 32 D C -0.225 175.923 176.300 -0.254 0.000 1.138 32 D CA 0.678 54.556 54.000 -0.203 0.000 0.877 32 D CB 1.180 41.729 40.800 -0.419 0.000 1.187 32 D HN 0.420 nan 8.370 nan 0.000 0.451 33 I N 2.260 122.674 120.570 -0.260 0.000 2.377 33 I HA 0.174 4.348 4.170 0.005 0.000 0.293 33 I C -0.600 175.374 176.117 -0.238 0.000 0.987 33 I CA -0.784 60.441 61.300 -0.125 0.000 1.185 33 I CB 0.817 38.818 38.000 0.001 0.000 1.341 33 I HN 0.180 nan 8.210 nan 0.000 0.455 34 Y N 4.338 124.672 120.300 0.055 0.000 2.341 34 Y HA 0.578 5.131 4.550 0.005 0.000 0.337 34 Y C 0.617 176.543 175.900 0.043 0.000 1.014 34 Y CA -0.847 57.280 58.100 0.045 0.000 1.111 34 Y CB 1.628 40.109 38.460 0.036 0.000 1.194 34 Y HN 0.584 nan 8.280 nan 0.000 0.462 35 A N 1.348 124.263 122.820 0.158 0.000 2.477 35 A HA 0.288 4.611 4.320 0.005 0.000 0.246 35 A C 1.028 178.672 177.584 0.101 0.000 1.078 35 A CA 0.337 52.435 52.037 0.102 0.000 0.770 35 A CB 0.056 19.091 19.000 0.058 0.000 1.011 35 A HN 0.926 nan 8.150 nan 0.000 0.494 36 S N 1.201 116.945 115.700 0.073 0.000 2.511 36 S HA 0.161 4.634 4.470 0.005 0.000 0.214 36 S C 0.489 175.107 174.600 0.029 0.000 0.997 36 S CA 0.042 58.273 58.200 0.051 0.000 0.908 36 S CB 0.010 63.239 63.200 0.047 0.000 0.803 36 S HN 0.771 nan 8.310 nan 0.000 0.504 37 Q N 0.816 120.631 119.800 0.025 0.000 2.413 37 Q HA 0.488 4.832 4.340 0.005 0.000 0.276 37 Q C -1.797 174.202 176.000 -0.002 0.000 1.099 37 Q CA -0.969 54.839 55.803 0.010 0.000 0.814 37 Q CB 1.283 30.026 28.738 0.009 0.000 1.379 37 Q HN 0.128 nan 8.270 nan 0.000 0.436 38 D N 1.362 121.755 120.400 -0.012 0.000 2.341 38 D HA 0.495 5.138 4.640 0.005 0.000 0.245 38 D C -0.598 175.683 176.300 -0.031 0.000 1.106 38 D CA 0.280 54.263 54.000 -0.029 0.000 0.905 38 D CB 0.839 41.622 40.800 -0.028 0.000 1.202 38 D HN 0.325 nan 8.370 nan 0.000 0.426 39 I N 0.111 120.650 120.570 -0.052 0.000 2.842 39 I HA 0.137 4.310 4.170 0.005 0.000 0.296 39 I C -1.349 174.727 176.117 -0.069 0.000 1.538 39 I CA -0.398 60.876 61.300 -0.043 0.000 0.994 39 I CB 2.199 40.186 38.000 -0.022 0.000 1.372 39 I HN 0.185 nan 8.210 nan 0.000 0.478 40 T N 6.310 120.840 114.554 -0.040 0.000 2.797 40 T HA 0.536 4.889 4.350 0.005 0.000 0.279 40 T C -0.276 174.437 174.700 0.021 0.000 0.991 40 T CA -0.424 61.657 62.100 -0.032 0.000 0.979 40 T CB 1.263 70.120 68.868 -0.018 0.000 0.943 40 T HN 0.199 nan 8.240 nan 0.000 0.444 41 I N 5.369 125.982 120.570 0.072 0.000 2.297 41 I HA 0.297 4.470 4.170 0.005 0.000 0.291 41 I C -2.265 173.926 176.117 0.124 0.000 1.033 41 I CA -3.574 57.800 61.300 0.124 0.000 1.253 41 I CB 0.236 38.371 38.000 0.225 0.000 1.396 41 I HN 0.263 nan 8.210 nan 0.000 0.476 42 P HA 0.101 nan 4.420 nan 0.000 0.269 42 P C -0.082 177.264 177.300 0.077 0.000 1.209 42 P CA -0.348 62.794 63.100 0.071 0.000 0.776 42 P CB 0.586 32.316 31.700 0.050 0.000 0.876 43 A N 4.403 127.264 122.820 0.068 0.000 2.587 43 A HA 0.076 4.399 4.320 0.005 0.000 0.235 43 A C 1.210 178.815 177.584 0.034 0.000 1.044 43 A CA 0.473 52.543 52.037 0.056 0.000 0.754 43 A CB -0.916 18.112 19.000 0.046 0.000 0.968 43 A HN 0.731 nan 8.150 nan 0.000 0.509 44 M N -0.532 119.079 119.600 0.018 0.000 2.907 44 M HA -0.211 4.273 4.480 0.005 0.000 0.186 44 M C 0.682 176.965 176.300 -0.028 0.000 0.631 44 M CA 1.419 56.706 55.300 -0.023 0.000 0.700 44 M CB -2.347 30.244 32.600 -0.015 0.000 2.523 44 M HN 1.151 nan 8.290 nan 0.000 0.323 45 G N -0.068 108.743 108.800 0.018 0.000 3.257 45 G HA2 0.730 4.694 3.960 0.005 0.000 0.205 45 G HA3 0.730 4.694 3.960 0.005 0.000 0.205 45 G C -0.645 174.329 174.900 0.123 0.000 1.234 45 G CA 0.306 45.437 45.100 0.052 0.000 0.918 45 G HN 0.436 nan 8.290 nan 0.000 0.602 46 Q N -1.911 117.969 119.800 0.133 0.000 2.511 46 Q HA 0.688 5.031 4.340 0.005 0.000 0.289 46 Q C -0.833 175.207 176.000 0.066 0.000 1.021 46 Q CA -0.889 55.003 55.803 0.147 0.000 0.785 46 Q CB 2.046 30.950 28.738 0.276 0.000 1.472 46 Q HN 1.183 nan 8.270 nan 0.000 0.411 47 G N 0.469 109.278 108.800 0.015 0.000 2.649 47 G HA2 0.581 4.544 3.960 0.005 0.000 0.290 47 G HA3 0.581 4.544 3.960 0.005 0.000 0.290 47 G C -2.028 172.857 174.900 -0.026 0.000 1.426 47 G CA -0.918 44.188 45.100 0.010 0.000 0.794 47 G HN 0.583 nan 8.290 nan 0.000 0.483 48 M N 1.113 120.707 119.600 -0.011 0.000 2.197 48 M HA 0.620 5.103 4.480 0.005 0.000 0.301 48 M C -1.211 175.090 176.300 0.002 0.000 0.987 48 M CA -0.513 54.776 55.300 -0.017 0.000 0.921 48 M CB 2.067 34.661 32.600 -0.010 0.000 1.569 48 M HN 0.273 nan 8.290 nan 0.000 0.431 49 V N 4.162 124.080 119.914 0.007 0.000 2.350 49 V HA 0.438 4.561 4.120 0.005 0.000 0.276 49 V C -0.062 176.051 176.094 0.032 0.000 1.028 49 V CA -0.668 61.646 62.300 0.022 0.000 0.860 49 V CB 1.280 33.124 31.823 0.035 0.000 0.990 49 V HN 0.954 nan 8.190 nan 0.000 0.453 50 S N 3.374 119.092 115.700 0.030 0.000 2.549 50 S HA 0.157 4.631 4.470 0.005 0.000 0.286 50 S C 1.243 175.875 174.600 0.055 0.000 1.314 50 S CA 0.238 58.460 58.200 0.037 0.000 1.062 50 S CB 1.029 64.245 63.200 0.027 0.000 0.865 50 S HN 1.013 nan 8.310 nan 0.000 0.498 51 T N -1.993 112.600 114.554 0.066 0.000 2.955 51 T HA 0.175 4.528 4.350 0.005 0.000 0.251 51 T C 0.039 174.785 174.700 0.077 0.000 1.002 51 T CA -0.035 62.119 62.100 0.091 0.000 0.970 51 T CB -0.104 68.838 68.868 0.125 0.000 1.091 51 T HN 0.521 nan 8.240 nan 0.000 0.495 52 D N 1.709 122.139 120.400 0.051 0.000 2.837 52 D HA -0.129 4.514 4.640 0.005 0.000 0.230 52 D C -0.002 176.319 176.300 0.035 0.000 1.152 52 D CA 1.139 55.157 54.000 0.031 0.000 0.736 52 D CB -1.622 39.193 40.800 0.024 0.000 1.084 52 D HN 0.848 nan 8.370 nan 0.000 0.429 53 I N -3.989 116.613 120.570 0.053 0.000 2.689 53 I HA 0.660 4.833 4.170 0.005 0.000 0.299 53 I C -0.283 175.839 176.117 0.009 0.000 1.059 53 I CA -0.719 60.621 61.300 0.067 0.000 1.055 53 I CB 2.566 40.658 38.000 0.155 0.000 1.243 53 I HN -0.221 nan 8.210 nan 0.000 0.425 54 S N 3.534 119.214 115.700 -0.034 0.000 2.566 54 S HA 0.870 5.343 4.470 0.005 0.000 0.298 54 S C -0.925 173.643 174.600 -0.053 0.000 1.083 54 S CA -0.526 57.557 58.200 -0.194 0.000 0.978 54 S CB 1.613 64.681 63.200 -0.219 0.000 1.073 54 S HN 0.621 nan 8.310 nan 0.000 0.491 55 F N -1.127 118.800 119.950 -0.037 0.000 2.645 55 F HA 0.757 5.287 4.527 0.005 0.000 0.310 55 F C -0.657 175.133 175.800 -0.015 0.000 1.102 55 F CA -0.867 57.114 58.000 -0.032 0.000 0.952 55 F CB 1.260 40.238 39.000 -0.037 0.000 1.326 55 F HN 0.292 nan 8.300 nan 0.000 0.456 56 T N 2.609 117.304 114.554 0.235 0.000 2.786 56 T HA 0.560 4.913 4.350 0.005 0.000 0.283 56 T C -0.333 174.476 174.700 0.181 0.000 0.992 56 T CA -0.690 61.507 62.100 0.163 0.000 0.954 56 T CB 1.245 70.156 68.868 0.071 0.000 0.934 56 T HN 0.784 nan 8.240 nan 0.000 0.440 57 V N 2.394 122.428 119.914 0.200 0.000 2.904 57 V HA 0.681 4.804 4.120 0.005 0.000 0.305 57 V C -2.371 173.769 176.094 0.076 0.000 1.067 57 V CA -2.606 59.771 62.300 0.128 0.000 1.044 57 V CB 0.282 32.194 31.823 0.149 0.000 1.050 57 V HN 0.532 nan 8.190 nan 0.000 0.475 58 P HA 0.109 nan 4.420 nan 0.000 0.269 58 P C -0.097 177.235 177.300 0.052 0.000 1.217 58 P CA -0.091 63.032 63.100 0.038 0.000 0.783 58 P CB 0.421 32.136 31.700 0.025 0.000 0.898 59 V N 1.293 121.234 119.914 0.046 0.000 2.673 59 V HA 0.282 4.405 4.120 0.005 0.000 0.303 59 V C 1.742 177.866 176.094 0.051 0.000 1.046 59 V CA 1.891 64.221 62.300 0.049 0.000 1.126 59 V CB -0.407 31.439 31.823 0.038 0.000 0.934 59 V HN 1.079 nan 8.190 nan 0.000 0.487 60 G N 3.352 112.189 108.800 0.062 0.000 2.176 60 G HA2 -0.169 3.794 3.960 0.005 0.000 0.232 60 G HA3 -0.169 3.794 3.960 0.005 0.000 0.232 60 G C 0.216 175.166 174.900 0.083 0.000 0.986 60 G CA 0.322 45.460 45.100 0.063 0.000 0.643 60 G HN 1.346 nan 8.290 nan 0.000 0.522 61 T N -1.816 112.798 114.554 0.101 0.000 2.883 61 T HA 0.772 5.125 4.350 0.005 0.000 0.296 61 T C -0.538 174.284 174.700 0.203 0.000 1.117 61 T CA -0.214 61.952 62.100 0.111 0.000 1.006 61 T CB 2.628 71.518 68.868 0.035 0.000 1.191 61 T HN 1.561 nan 8.240 nan 0.000 0.508 62 Y N -0.820 119.518 120.300 0.064 0.000 2.602 62 Y HA 0.843 5.396 4.550 0.005 0.000 0.342 62 Y C -0.010 175.953 175.900 0.106 0.000 1.029 62 Y CA -1.684 56.469 58.100 0.088 0.000 1.080 62 Y CB 0.894 39.396 38.460 0.070 0.000 1.284 62 Y HN 0.974 nan 8.280 nan 0.000 0.485 63 G N 2.309 111.158 108.800 0.083 0.000 2.356 63 G HA2 0.390 4.353 3.960 0.005 0.000 0.300 63 G HA3 0.390 4.353 3.960 0.005 0.000 0.300 63 G C -0.946 173.939 174.900 -0.025 0.000 1.107 63 G CA -0.955 44.154 45.100 0.015 0.000 0.960 63 G HN 0.795 nan 8.290 nan 0.000 0.418 64 R N 3.482 123.815 120.500 -0.277 0.000 2.221 64 R HA 0.257 4.601 4.340 0.005 0.000 0.327 64 R C -0.053 176.265 176.300 0.030 0.000 1.033 64 R CA -0.834 55.234 56.100 -0.052 0.000 0.887 64 R CB 0.505 30.738 30.300 -0.111 0.000 1.057 64 R HN 0.265 nan 8.270 nan 0.000 0.455 65 I N 4.528 125.158 120.570 0.101 0.000 2.347 65 I HA 0.201 4.374 4.170 0.005 0.000 0.294 65 I C 0.471 176.620 176.117 0.053 0.000 1.090 65 I CA 0.085 61.433 61.300 0.079 0.000 1.314 65 I CB 0.150 38.210 38.000 0.099 0.000 1.423 65 I HN 0.645 nan 8.210 nan 0.000 0.503 66 A N 9.851 132.687 122.820 0.027 0.000 2.322 66 A HA 0.916 5.239 4.320 0.005 0.000 0.327 66 A C -2.577 175.009 177.584 0.004 0.000 1.134 66 A CA -1.578 50.469 52.037 0.018 0.000 0.831 66 A CB 1.195 20.196 19.000 0.002 0.000 1.288 66 A HN 0.431 nan 8.150 nan 0.000 0.472 67 P HA 0.229 nan 4.420 nan 0.000 0.276 67 P C -0.849 176.436 177.300 -0.025 0.000 1.230 67 P CA -0.127 62.965 63.100 -0.012 0.000 0.776 67 P CB 0.428 32.121 31.700 -0.012 0.000 0.888 68 R N 1.956 122.437 120.500 -0.032 0.000 2.442 68 R HA 0.176 4.519 4.340 0.005 0.000 0.291 68 R C 1.194 177.469 176.300 -0.043 0.000 1.069 68 R CA -0.219 55.858 56.100 -0.038 0.000 1.022 68 R CB -0.070 30.208 30.300 -0.036 0.000 0.976 68 R HN 0.469 nan 8.270 nan 0.000 0.443 69 S N 2.428 118.104 115.700 -0.040 0.000 2.355 69 S HA -0.128 4.345 4.470 0.005 0.000 0.222 69 S C 2.060 176.633 174.600 -0.045 0.000 1.031 69 S CA 1.413 59.589 58.200 -0.041 0.000 0.993 69 S CB -0.258 62.921 63.200 -0.035 0.000 0.859 69 S HN 0.913 nan 8.310 nan 0.000 0.453 70 G N 2.387 111.165 108.800 -0.037 0.000 2.476 70 G HA2 -0.201 3.762 3.960 0.005 0.000 0.218 70 G HA3 -0.201 3.762 3.960 0.005 0.000 0.218 70 G C 1.299 176.166 174.900 -0.055 0.000 1.164 70 G CA 0.892 45.972 45.100 -0.033 0.000 0.768 70 G HN 0.444 nan 8.290 nan 0.000 0.560 71 L N 0.516 121.694 121.223 -0.075 0.000 2.127 71 L HA -0.092 4.251 4.340 0.005 0.000 0.211 71 L C 3.367 180.123 176.870 -0.189 0.000 1.089 71 L CA 0.992 55.736 54.840 -0.161 0.000 0.757 71 L CB -0.537 41.416 42.059 -0.178 0.000 0.899 71 L HN 0.359 nan 8.230 nan 0.000 0.434 72 A N 0.104 122.851 122.820 -0.122 0.000 1.840 72 A HA -0.110 4.214 4.320 0.005 0.000 0.214 72 A C 2.326 179.852 177.584 -0.097 0.000 1.198 72 A CA 1.494 53.465 52.037 -0.111 0.000 0.608 72 A CB -0.825 18.123 19.000 -0.087 0.000 0.839 72 A HN 0.126 nan 8.150 nan 0.000 0.443 73 V N 0.586 120.456 119.914 -0.074 0.000 2.231 73 V HA -0.348 3.776 4.120 0.005 0.000 0.248 73 V C 2.435 178.498 176.094 -0.051 0.000 1.054 73 V CA 2.626 64.893 62.300 -0.055 0.000 1.015 73 V CB -0.894 30.905 31.823 -0.041 0.000 0.638 73 V HN 0.572 nan 8.190 nan 0.000 0.444 74 K N -0.060 120.307 120.400 -0.056 0.000 2.167 74 K HA 0.001 4.324 4.320 0.005 0.000 0.203 74 K C 1.437 178.002 176.600 -0.058 0.000 1.052 74 K CA 1.244 57.507 56.287 -0.040 0.000 0.956 74 K CB -0.078 32.412 32.500 -0.017 0.000 0.735 74 K HN 0.499 nan 8.250 nan 0.000 0.451 75 N N -0.943 117.677 118.700 -0.133 0.000 2.145 75 N HA 0.040 4.783 4.740 0.005 0.000 0.219 75 N C 0.461 175.867 175.510 -0.173 0.000 1.266 75 N CA 0.703 53.631 53.050 -0.203 0.000 0.902 75 N CB 1.819 39.982 38.487 -0.540 0.000 1.078 75 N HN 0.251 nan 8.380 nan 0.000 0.513 76 G N 1.781 110.509 108.800 -0.120 0.000 2.198 76 G HA2 -0.235 3.728 3.960 0.005 0.000 0.260 76 G HA3 -0.235 3.728 3.960 0.005 0.000 0.260 76 G C -0.067 174.826 174.900 -0.012 0.000 1.025 76 G CA -0.122 44.950 45.100 -0.046 0.000 0.769 76 G HN 0.178 nan 8.290 nan 0.000 0.507 77 I N 0.057 120.551 120.570 -0.126 0.000 2.474 77 I HA 0.544 4.717 4.170 0.005 0.000 0.287 77 I C 0.437 176.554 176.117 0.001 0.000 1.048 77 I CA -0.526 60.721 61.300 -0.088 0.000 1.383 77 I CB 1.448 39.262 38.000 -0.311 0.000 1.412 77 I HN 0.391 nan 8.210 nan 0.000 0.531 78 Q N 4.011 123.884 119.800 0.122 0.000 2.372 78 Q HA 0.461 4.805 4.340 0.005 0.000 0.273 78 Q C -0.787 175.280 176.000 0.112 0.000 1.078 78 Q CA -0.675 55.211 55.803 0.138 0.000 0.806 78 Q CB 1.803 30.712 28.738 0.287 0.000 1.332 78 Q HN 0.762 nan 8.270 nan 0.000 0.435 79 T N 0.271 114.860 114.554 0.059 0.000 2.897 79 T HA 0.745 5.099 4.350 0.005 0.000 0.294 79 T C 0.546 175.238 174.700 -0.014 0.000 1.004 79 T CA -0.188 61.900 62.100 -0.022 0.000 1.106 79 T CB 1.188 70.057 68.868 0.001 0.000 0.949 79 T HN 0.646 nan 8.240 nan 0.000 0.520 80 G N 0.460 109.085 108.800 -0.291 0.000 2.642 80 G HA2 0.653 4.617 3.960 0.005 0.000 0.291 80 G HA3 0.653 4.617 3.960 0.005 0.000 0.291 80 G C 0.632 175.505 174.900 -0.045 0.000 1.345 80 G CA -0.448 44.565 45.100 -0.145 0.000 1.043 80 G HN 1.439 nan 8.290 nan 0.000 0.528 81 A N -1.526 121.313 122.820 0.032 0.000 5.393 81 A HA 0.195 4.518 4.320 0.005 0.000 0.342 81 A C 2.361 179.969 177.584 0.040 0.000 1.698 81 A CA 3.715 55.765 52.037 0.021 0.000 0.727 81 A CB -1.359 17.625 19.000 -0.026 0.000 1.446 81 A HN 2.897 nan 8.150 nan 0.000 0.408 82 G N -4.569 104.252 108.800 0.036 0.000 2.218 82 G HA2 0.079 4.043 3.960 0.005 0.000 0.216 82 G HA3 0.079 4.043 3.960 0.005 0.000 0.216 82 G C 0.395 175.395 174.900 0.165 0.000 0.994 82 G CA 0.651 45.805 45.100 0.091 0.000 0.637 82 G HN 1.969 nan 8.290 nan 0.000 0.505 83 V N 2.502 122.494 119.914 0.130 0.000 2.322 83 V HA 0.480 4.603 4.120 0.005 0.000 0.258 83 V C 0.582 176.755 176.094 0.133 0.000 1.074 83 V CA -0.453 61.957 62.300 0.184 0.000 0.909 83 V CB 1.245 33.051 31.823 -0.028 0.000 1.090 83 V HN 0.283 nan 8.190 nan 0.000 0.486 84 V N 4.650 124.722 119.914 0.262 0.000 2.364 84 V HA 0.304 4.427 4.120 0.005 0.000 0.272 84 V C 0.283 176.523 176.094 0.244 0.000 1.036 84 V CA -0.657 61.748 62.300 0.176 0.000 0.880 84 V CB 1.153 33.125 31.823 0.247 0.000 0.991 84 V HN 0.706 nan 8.190 nan 0.000 0.460 85 D N 3.235 123.716 120.400 0.135 0.000 2.339 85 D HA 0.155 4.798 4.640 0.005 0.000 0.245 85 D C 1.130 177.536 176.300 0.177 0.000 1.115 85 D CA -0.343 53.743 54.000 0.144 0.000 0.917 85 D CB 1.403 42.247 40.800 0.072 0.000 1.192 85 D HN 0.420 nan 8.370 nan 0.000 0.428 86 R N 0.859 121.453 120.500 0.157 0.000 2.152 86 R HA -0.157 4.186 4.340 0.005 0.000 0.232 86 R C 0.813 177.175 176.300 0.104 0.000 1.117 86 R CA 1.427 57.609 56.100 0.136 0.000 0.981 86 R CB 0.133 30.500 30.300 0.112 0.000 0.870 86 R HN 0.419 nan 8.270 nan 0.000 0.451 87 D N -1.311 119.149 120.400 0.099 0.000 2.328 87 D HA -0.145 4.499 4.640 0.005 0.000 0.226 87 D C -0.316 176.045 176.300 0.101 0.000 1.066 87 D CA -0.129 53.918 54.000 0.078 0.000 0.861 87 D CB -0.396 40.441 40.800 0.062 0.000 0.912 87 D HN 0.168 nan 8.370 nan 0.000 0.521 88 Y N 1.839 122.117 120.300 -0.037 0.000 2.365 88 Y HA 0.358 4.911 4.550 0.005 0.000 0.340 88 Y C 1.104 176.936 175.900 -0.114 0.000 1.016 88 Y CA -0.331 57.722 58.100 -0.078 0.000 1.196 88 Y CB 1.333 39.731 38.460 -0.103 0.000 1.167 88 Y HN -0.026 nan 8.280 nan 0.000 0.509 89 T N 1.032 115.224 114.554 -0.603 0.000 3.043 89 T HA 0.375 4.728 4.350 0.005 0.000 0.272 89 T C 0.749 175.034 174.700 -0.691 0.000 0.990 89 T CA 0.136 61.935 62.100 -0.502 0.000 0.897 89 T CB -0.305 68.420 68.868 -0.239 0.000 1.111 89 T HN 0.727 nan 8.240 nan 0.000 0.529 90 G N 0.719 108.736 108.800 -1.304 0.000 2.599 90 G HA2 0.399 4.362 3.960 0.005 0.000 0.264 90 G HA3 0.399 4.362 3.960 0.005 0.000 0.264 90 G C -0.530 173.994 174.900 -0.626 0.000 1.200 90 G CA -0.695 43.911 45.100 -0.823 0.000 0.896 90 G HN 0.470 nan 8.290 nan 0.000 0.536 91 E N -0.449 119.622 120.200 -0.215 0.000 2.493 91 E HA 0.055 4.408 4.350 0.005 0.000 0.255 91 E C -0.167 176.470 176.600 0.062 0.000 0.999 91 E CA -0.275 56.077 56.400 -0.080 0.000 0.934 91 E CB 0.456 30.144 29.700 -0.020 0.000 0.940 91 E HN 0.049 nan 8.360 nan 0.000 0.473 92 V N 6.736 126.665 119.914 0.025 0.000 2.415 92 V HA 0.072 4.195 4.120 0.005 0.000 0.267 92 V C 0.400 176.552 176.094 0.097 0.000 1.042 92 V CA 0.294 62.653 62.300 0.098 0.000 1.000 92 V CB 0.444 32.266 31.823 -0.001 0.000 1.015 92 V HN 0.553 nan 8.190 nan 0.000 0.478 93 K N 3.656 124.106 120.400 0.083 0.000 2.164 93 K HA 0.592 4.916 4.320 0.005 0.000 0.258 93 K C -0.896 175.726 176.600 0.038 0.000 0.951 93 K CA -0.797 55.523 56.287 0.054 0.000 0.844 93 K CB 2.366 34.887 32.500 0.035 0.000 1.099 93 K HN 0.428 nan 8.250 nan 0.000 0.435 94 V N 3.476 123.409 119.914 0.032 0.000 2.408 94 V HA 0.067 4.191 4.120 0.005 0.000 0.267 94 V C 0.208 176.275 176.094 -0.046 0.000 1.047 94 V CA -0.880 61.424 62.300 0.007 0.000 0.937 94 V CB 0.915 32.753 31.823 0.024 0.000 0.999 94 V HN 0.445 nan 8.190 nan 0.000 0.472 95 V N 7.361 127.211 119.914 -0.106 0.000 2.446 95 V HA 0.182 4.305 4.120 0.005 0.000 0.276 95 V C 0.193 176.098 176.094 -0.314 0.000 1.030 95 V CA 0.153 62.315 62.300 -0.232 0.000 1.033 95 V CB 0.302 31.927 31.823 -0.330 0.000 0.993 95 V HN 0.602 nan 8.190 nan 0.000 0.477 96 L N 5.858 126.917 121.223 -0.274 0.000 2.329 96 L HA 0.614 4.957 4.340 0.005 0.000 0.279 96 L C -0.642 176.063 176.870 -0.274 0.000 1.014 96 L CA -0.319 54.395 54.840 -0.210 0.000 0.814 96 L CB 1.712 43.771 42.059 0.000 0.000 1.257 96 L HN 0.459 nan 8.230 nan 0.000 0.424 97 F N 1.396 121.385 119.950 0.065 0.000 2.420 97 F HA 0.323 4.853 4.527 0.004 0.000 0.342 97 F C 0.489 176.323 175.800 0.057 0.000 1.113 97 F CA -0.680 57.338 58.000 0.030 0.000 1.059 97 F CB 1.280 40.286 39.000 0.010 0.000 1.128 97 F HN 0.417 nan 8.300 nan 0.000 0.475 98 N N 2.003 120.813 118.700 0.183 0.000 2.501 98 N HA 0.163 4.906 4.740 0.005 0.000 0.245 98 N C -0.030 175.513 175.510 0.054 0.000 0.974 98 N CA -0.346 52.780 53.050 0.126 0.000 0.941 98 N CB 0.252 38.807 38.487 0.114 0.000 1.122 98 N HN 0.515 nan 8.380 nan 0.000 0.507 99 H N -0.237 118.857 119.070 0.039 0.000 2.539 99 H HA 0.126 4.685 4.556 0.004 0.000 0.267 99 H C 0.769 176.101 175.328 0.007 0.000 0.982 99 H CA 0.225 56.284 56.048 0.018 0.000 1.146 99 H CB 0.358 30.123 29.762 0.005 0.000 1.382 99 H HN 0.541 nan 8.280 nan 0.000 0.577 100 S N -0.455 115.307 115.700 0.104 0.000 2.707 100 S HA 0.091 4.564 4.470 0.005 0.000 0.276 100 S C 1.068 175.697 174.600 0.049 0.000 1.179 100 S CA -0.797 57.441 58.200 0.063 0.000 0.992 100 S CB 1.478 64.704 63.200 0.042 0.000 1.030 100 S HN 0.143 nan 8.310 nan 0.000 0.554 101 Q N -0.023 119.802 119.800 0.041 0.000 2.403 101 Q HA 0.238 4.582 4.340 0.005 0.000 0.203 101 Q C -0.224 175.802 176.000 0.043 0.000 0.932 101 Q CA 0.409 56.233 55.803 0.036 0.000 0.945 101 Q CB 0.009 28.764 28.738 0.028 0.000 1.045 101 Q HN 0.551 nan 8.270 nan 0.000 0.511 102 R N 1.010 121.544 120.500 0.057 0.000 2.437 102 R HA 0.244 4.587 4.340 0.005 0.000 0.310 102 R C -0.810 175.550 176.300 0.100 0.000 0.955 102 R CA -0.746 55.397 56.100 0.071 0.000 0.851 102 R CB 1.164 31.509 30.300 0.076 0.000 1.161 102 R HN -0.057 nan 8.270 nan 0.000 0.446 103 D N 2.036 122.492 120.400 0.094 0.000 2.506 103 D HA -0.107 4.536 4.640 0.005 0.000 0.234 103 D C -0.769 175.644 176.300 0.188 0.000 1.143 103 D CA 0.718 54.787 54.000 0.114 0.000 0.871 103 D CB 0.413 41.255 40.800 0.070 0.000 1.190 103 D HN 0.327 nan 8.370 nan 0.000 0.459 104 F N 1.381 121.346 119.950 0.025 0.000 2.361 104 F HA 0.469 4.998 4.527 0.003 0.000 0.364 104 F C -0.122 175.690 175.800 0.020 0.000 1.117 104 F CA -0.950 57.065 58.000 0.024 0.000 1.071 104 F CB 0.652 39.670 39.000 0.030 0.000 1.188 104 F HN 0.311 nan 8.300 nan 0.000 0.464 105 A N 7.727 130.312 122.820 -0.392 0.000 2.366 105 A HA 0.613 4.936 4.320 0.005 0.000 0.272 105 A C -0.719 176.490 177.584 -0.625 0.000 1.135 105 A CA -0.376 51.429 52.037 -0.386 0.000 0.804 105 A CB 0.270 19.162 19.000 -0.180 0.000 1.064 105 A HN 0.821 nan 8.150 nan 0.000 0.499 106 I N 3.106 123.427 120.570 -0.414 0.000 2.436 106 I HA 0.307 4.480 4.170 0.005 0.000 0.289 106 I C -0.360 175.661 176.117 -0.159 0.000 1.010 106 I CA -0.682 60.418 61.300 -0.334 0.000 1.098 106 I CB 2.014 39.847 38.000 -0.278 0.000 1.266 106 I HN 0.538 nan 8.210 nan 0.000 0.434 107 K N 5.479 125.814 120.400 -0.108 0.000 2.156 107 K HA 0.355 4.679 4.320 0.005 0.000 0.254 107 K C -0.252 176.339 176.600 -0.015 0.000 0.950 107 K CA -1.033 55.224 56.287 -0.050 0.000 0.849 107 K CB 1.485 33.964 32.500 -0.034 0.000 1.100 107 K HN 0.385 nan 8.250 nan 0.000 0.434 108 K N 0.845 121.244 120.400 -0.003 0.000 2.511 108 K HA -0.145 4.178 4.320 0.005 0.000 0.277 108 K C 0.666 177.289 176.600 0.037 0.000 1.025 108 K CA 1.778 58.076 56.287 0.019 0.000 1.112 108 K CB -0.247 32.259 32.500 0.010 0.000 0.859 108 K HN 0.875 nan 8.250 nan 0.000 0.485 109 G N 3.452 112.300 108.800 0.079 0.000 2.176 109 G HA2 -0.208 3.756 3.960 0.005 0.000 0.232 109 G HA3 -0.208 3.756 3.960 0.005 0.000 0.232 109 G C -0.218 174.804 174.900 0.203 0.000 0.986 109 G CA 0.212 45.385 45.100 0.121 0.000 0.643 109 G HN 0.683 nan 8.290 nan 0.000 0.522 110 D N 0.751 121.229 120.400 0.130 0.000 2.382 110 D HA 0.422 5.066 4.640 0.005 0.000 0.245 110 D C 1.031 177.395 176.300 0.106 0.000 1.120 110 D CA -0.070 53.994 54.000 0.106 0.000 0.890 110 D CB 0.456 41.276 40.800 0.034 0.000 1.201 110 D HN 0.328 nan 8.370 nan 0.000 0.433 111 R N 1.316 121.839 120.500 0.037 0.000 2.267 111 R HA 0.175 4.518 4.340 0.005 0.000 0.319 111 R C 0.876 177.163 176.300 -0.022 0.000 1.067 111 R CA -0.255 55.766 56.100 -0.131 0.000 0.936 111 R CB 0.759 30.931 30.300 -0.214 0.000 1.006 111 R HN 0.294 nan 8.270 nan 0.000 0.452 112 V N -0.906 118.996 119.914 -0.021 0.000 3.556 112 V HA 0.557 4.681 4.120 0.005 0.000 0.287 112 V C 0.408 176.520 176.094 0.030 0.000 1.422 112 V CA 0.505 62.842 62.300 0.062 0.000 1.038 112 V CB 0.239 32.115 31.823 0.088 0.000 0.850 112 V HN 0.730 nan 8.190 nan 0.000 0.437 113 A N 0.721 123.528 122.820 -0.022 0.000 2.438 113 A HA 0.745 5.068 4.320 0.005 0.000 0.301 113 A C -1.551 176.002 177.584 -0.052 0.000 1.101 113 A CA -0.299 51.725 52.037 -0.021 0.000 0.621 113 A CB 1.040 20.043 19.000 0.006 0.000 1.350 113 A HN 0.631 nan 8.150 nan 0.000 0.496 114 Q N -0.302 119.479 119.800 -0.032 0.000 2.423 114 Q HA 0.762 5.105 4.340 0.005 0.000 0.278 114 Q C -1.681 174.314 176.000 -0.010 0.000 1.097 114 Q CA -0.869 54.914 55.803 -0.034 0.000 0.809 114 Q CB 2.049 30.758 28.738 -0.048 0.000 1.391 114 Q HN 1.178 nan 8.270 nan 0.000 0.428 115 L N 2.594 123.819 121.223 0.002 0.000 2.280 115 L HA 0.568 4.911 4.340 0.005 0.000 0.287 115 L C -1.579 175.299 176.870 0.013 0.000 1.023 115 L CA -0.404 54.420 54.840 -0.026 0.000 0.819 115 L CB 1.057 43.019 42.059 -0.162 0.000 1.212 115 L HN 0.722 nan 8.230 nan 0.000 0.420 116 I N 5.953 126.495 120.570 -0.046 0.000 2.377 116 I HA 0.271 4.444 4.170 0.005 0.000 0.293 116 I C -0.394 175.647 176.117 -0.127 0.000 0.987 116 I CA -0.620 60.643 61.300 -0.062 0.000 1.185 116 I CB 1.657 39.606 38.000 -0.084 0.000 1.341 116 I HN 0.518 nan 8.210 nan 0.000 0.455 117 L N 6.400 127.582 121.223 -0.067 0.000 2.422 117 L HA 0.244 4.587 4.340 0.005 0.000 0.256 117 L C 0.210 177.007 176.870 -0.121 0.000 1.202 117 L CA -0.381 54.399 54.840 -0.100 0.000 1.119 117 L CB -0.528 41.523 42.059 -0.014 0.000 1.383 117 L HN 0.510 nan 8.230 nan 0.000 0.411 118 E N 2.999 123.043 120.200 -0.261 0.000 2.366 118 E HA 0.105 4.458 4.350 0.005 0.000 0.266 118 E C -0.216 176.356 176.600 -0.047 0.000 1.015 118 E CA 0.084 56.367 56.400 -0.196 0.000 0.906 118 E CB 1.121 30.576 29.700 -0.409 0.000 0.979 118 E HN 0.363 nan 8.360 nan 0.000 0.443 119 K N 3.148 123.563 120.400 0.024 0.000 2.218 119 K HA 0.462 4.786 4.320 0.005 0.000 0.276 119 K C 0.406 177.073 176.600 0.112 0.000 1.022 119 K CA -0.231 56.094 56.287 0.064 0.000 0.946 119 K CB 0.702 33.227 32.500 0.041 0.000 1.000 119 K HN 0.469 nan 8.250 nan 0.000 0.468 120 I N -2.259 118.383 120.570 0.120 0.000 3.102 120 I HA 0.330 4.503 4.170 0.005 0.000 0.310 120 I C -0.762 175.399 176.117 0.074 0.000 1.246 120 I CA -1.435 59.935 61.300 0.116 0.000 0.979 120 I CB 1.765 39.861 38.000 0.160 0.000 1.267 120 I HN 0.080 nan 8.210 nan 0.000 0.451 121 V N 3.362 123.307 119.914 0.052 0.000 2.372 121 V HA 0.119 4.242 4.120 0.005 0.000 0.261 121 V C 0.211 176.325 176.094 0.032 0.000 1.055 121 V CA 0.100 62.422 62.300 0.036 0.000 0.930 121 V CB 0.253 32.091 31.823 0.025 0.000 1.031 121 V HN 0.930 nan 8.190 nan 0.000 0.479 122 D N 2.641 123.063 120.400 0.037 0.000 2.369 122 D HA -0.008 4.635 4.640 0.005 0.000 0.211 122 D C 0.521 176.835 176.300 0.023 0.000 1.077 122 D CA 0.039 54.058 54.000 0.032 0.000 0.842 122 D CB 0.334 41.163 40.800 0.047 0.000 0.947 122 D HN 0.629 nan 8.370 nan 0.000 0.509 123 D N -0.055 120.357 120.400 0.021 0.000 2.740 123 D HA 0.316 4.959 4.640 0.005 0.000 0.301 123 D C 0.206 176.513 176.300 0.013 0.000 1.408 123 D CA -0.718 53.292 54.000 0.016 0.000 0.808 123 D CB -0.243 40.568 40.800 0.018 0.000 1.128 123 D HN 0.168 nan 8.370 nan 0.000 0.465 124 A N 0.270 123.097 122.820 0.011 0.000 2.346 124 A HA 0.440 4.764 4.320 0.005 0.000 0.252 124 A C 0.220 177.807 177.584 0.006 0.000 1.089 124 A CA -0.216 51.826 52.037 0.008 0.000 0.797 124 A CB 0.525 19.529 19.000 0.007 0.000 1.047 124 A HN 0.257 nan 8.150 nan 0.000 0.494 125 Q N -0.209 119.594 119.800 0.005 0.000 2.309 125 Q HA 0.568 4.911 4.340 0.005 0.000 0.264 125 Q C -1.090 174.911 176.000 0.003 0.000 1.008 125 Q CA -0.387 55.418 55.803 0.004 0.000 0.853 125 Q CB 2.152 30.893 28.738 0.004 0.000 1.314 125 Q HN 0.691 nan 8.270 nan 0.000 0.448 126 I N 1.656 122.227 120.570 0.002 0.000 2.440 126 I HA 0.311 4.484 4.170 0.005 0.000 0.294 126 I C -0.627 175.490 176.117 0.001 0.000 0.995 126 I CA -0.744 60.556 61.300 0.001 0.000 1.306 126 I CB 1.468 39.468 38.000 -0.001 0.000 1.407 126 I HN 0.228 nan 8.210 nan 0.000 0.501 127 V N 6.908 126.823 119.914 0.001 0.000 2.483 127 V HA 0.265 4.388 4.120 0.005 0.000 0.297 127 V C -0.182 175.912 176.094 0.000 0.000 1.027 127 V CA -0.704 61.596 62.300 0.001 0.000 0.855 127 V CB 1.972 33.796 31.823 0.001 0.000 0.995 127 V HN 0.346 nan 8.190 nan 0.000 0.424 128 V N 6.584 126.497 119.914 -0.000 0.000 2.408 128 V HA 0.440 4.563 4.120 0.005 0.000 0.267 128 V C 0.165 176.259 176.094 -0.000 0.000 1.047 128 V CA -0.173 62.127 62.300 -0.000 0.000 0.937 128 V CB 1.373 33.196 31.823 -0.001 0.000 0.999 128 V HN 0.730 nan 8.190 nan 0.000 0.472 129 V N 1.473 121.387 119.914 -0.000 0.000 3.019 129 V HA 0.642 4.765 4.120 0.005 0.000 0.317 129 V C 0.588 176.682 176.094 -0.000 0.000 1.094 129 V CA -0.615 61.685 62.300 -0.000 0.000 1.000 129 V CB 2.094 33.917 31.823 0.000 0.000 1.060 129 V HN 0.538 nan 8.190 nan 0.000 0.443 130 D N 0.716 121.116 120.400 -0.000 0.000 2.103 130 D HA 0.098 4.741 4.640 0.005 0.000 0.199 130 D C 0.785 177.084 176.300 -0.000 0.000 0.978 130 D CA 1.638 55.638 54.000 -0.000 0.000 0.829 130 D CB 0.453 41.253 40.800 -0.000 0.000 0.981 130 D HN 0.615 nan 8.370 nan 0.000 0.464 131 S N -1.218 114.482 115.700 -0.000 0.000 2.549 131 S HA 0.400 4.873 4.470 0.005 0.000 0.280 131 S C 0.810 175.410 174.600 -0.000 0.000 1.109 131 S CA -0.672 57.528 58.200 -0.000 0.000 0.905 131 S CB 1.251 64.451 63.200 -0.000 0.000 1.081 131 S HN -0.036 nan 8.310 nan 0.000 0.477 132 L N 1.910 123.133 121.223 -0.000 0.000 2.240 132 L HA 0.219 4.563 4.340 0.005 0.000 0.211 132 L C 0.887 177.757 176.870 0.000 0.000 1.106 132 L CA 0.675 55.515 54.840 0.000 0.000 0.793 132 L CB -0.477 41.582 42.059 0.000 0.000 0.927 132 L HN 0.816 nan 8.230 nan 0.000 0.446 133 E N 0.000 120.200 120.200 0.000 0.000 2.725 133 E HA 0.000 4.353 4.350 0.005 0.000 0.291 133 E CA 0.000 56.400 56.400 0.000 0.000 0.976 133 E CB 0.000 29.700 29.700 0.000 0.000 0.812 133 E HN 0.000 nan 8.360 nan 0.000 0.440