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_D DATA FIRST_RESID 7 DATA SEQUENCE KVLKIQLRSA SATVPTKXSA TAAGYDIYAS QDITIPAMGQ GMVSTDISFT DATA SEQUENCE VPVGTYGRIA PRSGLAVKNG IQTGAGVVDR DYTGEVKVVL FNHSQRDFAI DATA SEQUENCE KKGDRVAQLI LEKIVDDAQI VVVDSL 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 0.000 176.606 176.600 0.010 0.000 0.988 7 K CA 0.000 56.295 56.287 0.014 0.000 0.838 7 K CB 0.000 32.507 32.500 0.012 0.000 1.064 8 V N 1.503 121.419 119.914 0.003 0.000 2.709 8 V HA 0.721 4.844 4.120 0.004 0.000 0.308 8 V C -1.433 174.644 176.094 -0.029 0.000 1.062 8 V CA -0.745 61.551 62.300 -0.008 0.000 0.901 8 V CB 1.597 33.419 31.823 -0.002 0.000 1.003 8 V HN 0.535 nan 8.190 nan 0.000 0.425 9 L N 5.478 126.661 121.223 -0.066 0.000 2.276 9 L HA 0.538 4.880 4.340 0.004 0.000 0.286 9 L C -0.045 176.782 176.870 -0.072 0.000 1.024 9 L CA -0.044 54.724 54.840 -0.120 0.000 0.826 9 L CB 0.838 42.714 42.059 -0.305 0.000 1.211 9 L HN 0.542 nan 8.230 nan 0.000 0.422 10 K N 6.420 126.815 120.400 -0.008 0.000 2.258 10 K HA 0.479 4.802 4.320 0.004 0.000 0.284 10 K C -0.908 175.728 176.600 0.060 0.000 1.051 10 K CA -0.437 55.863 56.287 0.021 0.000 0.923 10 K CB 1.136 33.655 32.500 0.033 0.000 1.046 10 K HN 0.478 nan 8.250 nan 0.000 0.474 11 I N 3.035 123.627 120.570 0.037 0.000 2.406 11 I HA 0.196 4.369 4.170 0.004 0.000 0.290 11 I C -0.180 175.963 176.117 0.043 0.000 0.999 11 I CA -0.485 60.853 61.300 0.064 0.000 1.124 11 I CB 1.614 39.630 38.000 0.027 0.000 1.289 11 I HN 0.630 nan 8.210 nan 0.000 0.441 12 Q N 6.468 126.298 119.800 0.049 0.000 2.333 12 Q HA 0.548 4.891 4.340 0.004 0.000 0.265 12 Q C -1.603 174.408 176.000 0.018 0.000 0.989 12 Q CA -0.690 55.122 55.803 0.016 0.000 0.842 12 Q CB 1.887 30.619 28.738 -0.010 0.000 1.262 12 Q HN 0.580 nan 8.270 nan 0.000 0.451 13 L N 4.554 125.783 121.223 0.009 0.000 2.276 13 L HA 0.417 4.759 4.340 0.004 0.000 0.286 13 L C 0.752 177.621 176.870 -0.001 0.000 1.061 13 L CA -0.225 54.620 54.840 0.008 0.000 0.807 13 L CB 0.995 43.054 42.059 0.001 0.000 1.177 13 L HN 0.647 nan 8.230 nan 0.000 0.429 14 R N 0.879 121.379 120.500 -0.000 0.000 2.397 14 R HA 0.158 4.500 4.340 0.004 0.000 0.241 14 R C 0.021 176.317 176.300 -0.006 0.000 0.914 14 R CA -0.020 56.075 56.100 -0.008 0.000 1.071 14 R CB 0.567 30.858 30.300 -0.015 0.000 1.116 14 R HN 0.715 nan 8.270 nan 0.000 0.524 15 S N -2.148 113.550 115.700 -0.003 0.000 2.615 15 S HA 0.504 4.977 4.470 0.004 0.000 0.269 15 S C 0.325 174.921 174.600 -0.007 0.000 1.161 15 S CA -0.457 57.741 58.200 -0.004 0.000 0.817 15 S CB 1.423 64.622 63.200 -0.001 0.000 1.131 15 S HN -0.040 nan 8.310 nan 0.000 0.467 16 A N 1.056 123.871 122.820 -0.009 0.000 2.172 16 A HA 0.168 4.491 4.320 0.004 0.000 0.216 16 A C 1.780 179.355 177.584 -0.014 0.000 1.154 16 A CA 1.534 53.563 52.037 -0.012 0.000 0.701 16 A CB -1.034 17.959 19.000 -0.011 0.000 0.789 16 A HN 0.875 nan 8.150 nan 0.000 0.465 17 S N -0.530 115.165 115.700 -0.008 0.000 2.593 17 S HA 0.420 4.892 4.470 0.004 0.000 0.217 17 S C 0.877 175.475 174.600 -0.004 0.000 0.966 17 S CA 0.310 58.507 58.200 -0.005 0.000 0.914 17 S CB -0.162 63.040 63.200 0.004 0.000 0.776 17 S HN 0.705 nan 8.310 nan 0.000 0.523 18 A N 1.644 124.460 122.820 -0.007 0.000 2.316 18 A HA 0.610 4.932 4.320 0.004 0.000 0.284 18 A C 0.120 177.679 177.584 -0.042 0.000 1.115 18 A CA -0.321 51.715 52.037 -0.000 0.000 0.812 18 A CB 0.424 19.432 19.000 0.014 0.000 1.064 18 A HN 0.211 nan 8.150 nan 0.000 0.489 19 T N 1.535 116.053 114.554 -0.060 0.000 2.807 19 T HA 0.418 4.771 4.350 0.004 0.000 0.279 19 T C -0.059 174.592 174.700 -0.081 0.000 0.993 19 T CA -0.504 61.483 62.100 -0.188 0.000 0.970 19 T CB 1.258 69.756 68.868 -0.618 0.000 0.950 19 T HN 0.468 nan 8.240 nan 0.000 0.441 20 V N 5.681 125.552 119.914 -0.071 0.000 2.539 20 V HA 0.049 4.172 4.120 0.004 0.000 0.300 20 V C -1.870 174.266 176.094 0.071 0.000 1.019 20 V CA -0.950 61.350 62.300 -0.000 0.000 1.160 20 V CB -0.511 31.307 31.823 -0.009 0.000 0.901 20 V HN 0.735 nan 8.190 nan 0.000 0.481 21 P HA 0.132 nan 4.420 nan 0.000 0.264 21 P C -0.129 177.334 177.300 0.271 0.000 1.183 21 P CA 0.306 63.553 63.100 0.245 0.000 0.763 21 P CB 0.296 32.059 31.700 0.105 0.000 0.807 22 T N 0.456 115.219 114.554 0.347 0.000 2.908 22 T HA 0.697 5.049 4.350 0.004 0.000 0.290 22 T C -0.696 174.112 174.700 0.180 0.000 1.034 22 T CA -0.910 61.343 62.100 0.256 0.000 1.010 22 T CB 2.433 71.447 68.868 0.243 0.000 1.068 22 T HN 0.303 nan 8.240 nan 0.000 0.481 26 A N 0.957 123.747 122.820 -0.050 0.000 2.172 26 A HA 0.179 4.502 4.320 0.004 0.000 0.216 26 A C 1.673 179.221 177.584 -0.060 0.000 1.154 26 A CA 1.781 53.788 52.037 -0.050 0.000 0.701 26 A CB -1.142 17.842 19.000 -0.026 0.000 0.789 26 A HN 1.060 nan 8.150 nan 0.000 0.465 27 T N -0.515 114.002 114.554 -0.062 0.000 3.033 27 T HA 0.430 4.783 4.350 0.004 0.000 0.248 27 T C 1.207 175.860 174.700 -0.078 0.000 1.040 27 T CA 0.251 62.317 62.100 -0.057 0.000 1.133 27 T CB -0.534 68.308 68.868 -0.043 0.000 0.895 27 T HN 0.634 nan 8.240 nan 0.000 0.465 28 A N 1.364 124.124 122.820 -0.099 0.000 2.624 28 A HA 0.431 4.754 4.320 0.004 0.000 0.231 28 A C 1.827 179.313 177.584 -0.162 0.000 1.034 28 A CA 0.452 52.411 52.037 -0.129 0.000 0.754 28 A CB -0.244 18.662 19.000 -0.157 0.000 0.953 28 A HN 0.529 nan 8.150 nan 0.000 0.509 29 A N 2.389 125.125 122.820 -0.141 0.000 1.970 29 A HA 0.438 4.761 4.320 0.004 0.000 0.216 29 A C 1.259 178.728 177.584 -0.191 0.000 1.170 29 A CA 1.517 53.475 52.037 -0.132 0.000 0.645 29 A CB -0.370 18.579 19.000 -0.085 0.000 0.816 29 A HN 1.905 nan 8.150 nan 0.000 0.447 30 G N -2.310 106.339 108.800 -0.252 0.000 2.619 30 G HA2 0.542 4.504 3.960 0.004 0.000 0.296 30 G HA3 0.542 4.504 3.960 0.004 0.000 0.296 30 G C -1.425 173.250 174.900 -0.376 0.000 1.334 30 G CA -0.568 44.399 45.100 -0.222 0.000 0.934 30 G HN 0.077 nan 8.290 nan 0.000 0.476 31 Y N 0.545 120.799 120.300 -0.078 0.000 2.360 31 Y HA 0.309 4.861 4.550 0.004 0.000 0.337 31 Y C 0.246 176.113 175.900 -0.056 0.000 1.039 31 Y CA -0.890 57.176 58.100 -0.058 0.000 1.109 31 Y CB 1.541 39.955 38.460 -0.078 0.000 1.201 31 Y HN 0.308 nan 8.280 nan 0.000 0.458 32 D N 3.762 124.210 120.400 0.079 0.000 2.425 32 D HA 0.185 4.828 4.640 0.004 0.000 0.247 32 D C -0.276 175.990 176.300 -0.057 0.000 1.147 32 D CA 0.531 54.474 54.000 -0.095 0.000 0.879 32 D CB 1.058 41.708 40.800 -0.251 0.000 1.179 32 D HN 0.418 nan 8.370 nan 0.000 0.456 33 I N 2.837 123.342 120.570 -0.108 0.000 2.354 33 I HA 0.185 4.358 4.170 0.004 0.000 0.292 33 I C -0.470 175.607 176.117 -0.066 0.000 0.989 33 I CA -0.788 60.530 61.300 0.031 0.000 1.188 33 I CB 0.747 38.798 38.000 0.086 0.000 1.342 33 I HN 0.176 nan 8.210 nan 0.000 0.457 34 Y N 4.332 124.672 120.300 0.066 0.000 2.360 34 Y HA 0.579 5.131 4.550 0.004 0.000 0.337 34 Y C 0.737 176.667 175.900 0.050 0.000 1.039 34 Y CA -1.010 57.122 58.100 0.054 0.000 1.109 34 Y CB 1.495 39.981 38.460 0.044 0.000 1.201 34 Y HN 0.612 nan 8.280 nan 0.000 0.458 35 A N 1.391 124.316 122.820 0.176 0.000 2.540 35 A HA 0.184 4.506 4.320 0.004 0.000 0.239 35 A C 1.009 178.658 177.584 0.107 0.000 1.061 35 A CA 0.428 52.533 52.037 0.114 0.000 0.758 35 A CB -0.046 18.997 19.000 0.071 0.000 0.991 35 A HN 0.932 nan 8.150 nan 0.000 0.502 36 S N 0.780 116.524 115.700 0.073 0.000 2.524 36 S HA 0.265 4.737 4.470 0.004 0.000 0.215 36 S C 0.369 174.986 174.600 0.029 0.000 0.986 36 S CA 0.335 58.565 58.200 0.049 0.000 0.911 36 S CB -0.017 63.208 63.200 0.042 0.000 0.805 36 S HN 0.882 nan 8.310 nan 0.000 0.501 37 Q N 0.383 120.199 119.800 0.026 0.000 2.418 37 Q HA 0.361 4.704 4.340 0.004 0.000 0.282 37 Q C -2.110 173.893 176.000 0.004 0.000 1.044 37 Q CA -0.742 55.068 55.803 0.011 0.000 0.813 37 Q CB 1.428 30.171 28.738 0.009 0.000 1.428 37 Q HN 0.100 nan 8.270 nan 0.000 0.402 38 D N 1.697 122.092 120.400 -0.007 0.000 2.414 38 D HA 0.428 5.071 4.640 0.004 0.000 0.242 38 D C -0.705 175.581 176.300 -0.023 0.000 1.129 38 D CA 0.569 54.555 54.000 -0.023 0.000 0.885 38 D CB 0.791 41.575 40.800 -0.027 0.000 1.198 38 D HN 0.427 nan 8.370 nan 0.000 0.437 39 I N 0.201 120.748 120.570 -0.038 0.000 2.984 39 I HA 0.232 4.404 4.170 0.004 0.000 0.303 39 I C -1.216 174.871 176.117 -0.050 0.000 1.381 39 I CA -0.178 61.104 61.300 -0.030 0.000 0.988 39 I CB 2.458 40.452 38.000 -0.011 0.000 1.307 39 I HN 0.178 nan 8.210 nan 0.000 0.460 40 T N 6.281 120.817 114.554 -0.030 0.000 2.881 40 T HA 0.575 4.928 4.350 0.004 0.000 0.291 40 T C -0.753 173.959 174.700 0.019 0.000 0.990 40 T CA -0.302 61.781 62.100 -0.028 0.000 0.976 40 T CB 1.069 69.920 68.868 -0.028 0.000 0.970 40 T HN 0.228 nan 8.240 nan 0.000 0.438 41 I N 4.887 125.502 120.570 0.074 0.000 2.301 41 I HA 0.311 4.483 4.170 0.004 0.000 0.292 41 I C -2.343 173.827 176.117 0.089 0.000 1.046 41 I CA -3.369 57.987 61.300 0.094 0.000 1.282 41 I CB 0.292 38.388 38.000 0.159 0.000 1.409 41 I HN 0.240 nan 8.210 nan 0.000 0.484 42 P HA 0.065 nan 4.420 nan 0.000 0.269 42 P C -0.024 177.305 177.300 0.049 0.000 1.209 42 P CA -0.255 62.873 63.100 0.046 0.000 0.776 42 P CB 0.577 32.296 31.700 0.032 0.000 0.876 43 A N 4.216 127.065 122.820 0.049 0.000 2.603 43 A HA -0.031 4.292 4.320 0.004 0.000 0.235 43 A C 1.021 178.622 177.584 0.029 0.000 1.035 43 A CA 0.462 52.523 52.037 0.040 0.000 0.755 43 A CB -1.176 17.848 19.000 0.039 0.000 0.954 43 A HN 0.764 nan 8.150 nan 0.000 0.511 44 M N 0.080 119.691 119.600 0.019 0.000 2.612 44 M HA -0.270 4.213 4.480 0.004 0.000 0.194 44 M C 0.710 177.023 176.300 0.022 0.000 0.530 44 M CA 1.155 56.466 55.300 0.018 0.000 0.548 44 M CB -2.049 30.570 32.600 0.030 0.000 2.013 44 M HN 1.145 nan 8.290 nan 0.000 0.711 45 G N -0.110 108.703 108.800 0.022 0.000 3.085 45 G HA2 0.811 4.773 3.960 0.004 0.000 0.264 45 G HA3 0.811 4.773 3.960 0.004 0.000 0.264 45 G C -1.187 173.757 174.900 0.073 0.000 1.206 45 G CA 0.093 45.225 45.100 0.052 0.000 0.809 45 G HN 0.466 nan 8.290 nan 0.000 0.592 46 Q N -1.950 117.878 119.800 0.047 0.000 2.575 46 Q HA 0.683 5.025 4.340 0.004 0.000 0.290 46 Q C -0.771 175.201 176.000 -0.047 0.000 0.963 46 Q CA -0.855 54.931 55.803 -0.027 0.000 0.783 46 Q CB 1.761 30.462 28.738 -0.060 0.000 1.467 46 Q HN 1.382 nan 8.270 nan 0.000 0.402 47 G N 0.310 109.054 108.800 -0.094 0.000 2.645 47 G HA2 0.597 4.559 3.960 0.004 0.000 0.292 47 G HA3 0.597 4.559 3.960 0.004 0.000 0.292 47 G C -1.932 172.915 174.900 -0.087 0.000 1.415 47 G CA -0.909 44.155 45.100 -0.060 0.000 0.785 47 G HN 0.636 nan 8.290 nan 0.000 0.483 48 M N 0.740 120.309 119.600 -0.052 0.000 2.464 48 M HA 0.660 5.143 4.480 0.004 0.000 0.308 48 M C -1.450 174.841 176.300 -0.015 0.000 1.127 48 M CA -0.788 54.484 55.300 -0.048 0.000 0.913 48 M CB 2.192 34.765 32.600 -0.044 0.000 1.689 48 M HN 0.295 nan 8.290 nan 0.000 0.445 49 V N 3.059 122.971 119.914 -0.002 0.000 2.398 49 V HA 0.412 4.535 4.120 0.004 0.000 0.286 49 V C 0.061 176.171 176.094 0.027 0.000 1.026 49 V CA -0.687 61.624 62.300 0.019 0.000 0.868 49 V CB 1.462 33.308 31.823 0.037 0.000 0.982 49 V HN 0.953 nan 8.190 nan 0.000 0.443 50 S N 2.856 118.573 115.700 0.028 0.000 2.576 50 S HA 0.284 4.756 4.470 0.004 0.000 0.276 50 S C 1.195 175.828 174.600 0.055 0.000 1.339 50 S CA 0.182 58.404 58.200 0.036 0.000 1.039 50 S CB 1.288 64.503 63.200 0.026 0.000 0.902 50 S HN 1.036 nan 8.310 nan 0.000 0.516 51 T N -2.266 112.326 114.554 0.065 0.000 2.989 51 T HA 0.172 4.525 4.350 0.004 0.000 0.250 51 T C -0.086 174.657 174.700 0.071 0.000 0.981 51 T CA 0.066 62.220 62.100 0.089 0.000 0.980 51 T CB -0.166 68.775 68.868 0.121 0.000 1.133 51 T HN 0.484 nan 8.240 nan 0.000 0.489 52 D N 1.823 122.252 120.400 0.048 0.000 2.811 52 D HA -0.129 4.514 4.640 0.004 0.000 0.231 52 D C 0.036 176.357 176.300 0.034 0.000 1.157 52 D CA 1.183 55.202 54.000 0.031 0.000 0.716 52 D CB -1.749 39.063 40.800 0.021 0.000 1.077 52 D HN 0.876 nan 8.370 nan 0.000 0.428 53 I N -4.046 116.556 120.570 0.053 0.000 2.785 53 I HA 0.681 4.854 4.170 0.004 0.000 0.302 53 I C -0.183 175.944 176.117 0.016 0.000 1.069 53 I CA -0.731 60.607 61.300 0.064 0.000 1.045 53 I CB 2.528 40.613 38.000 0.140 0.000 1.236 53 I HN -0.218 nan 8.210 nan 0.000 0.429 54 S N 3.295 118.985 115.700 -0.016 0.000 2.600 54 S HA 0.866 5.338 4.470 0.004 0.000 0.300 54 S C -0.885 173.705 174.600 -0.017 0.000 1.087 54 S CA -0.580 57.535 58.200 -0.143 0.000 0.965 54 S CB 1.704 64.798 63.200 -0.177 0.000 1.089 54 S HN 0.670 nan 8.310 nan 0.000 0.496 55 F N -1.543 118.412 119.950 0.009 0.000 2.645 55 F HA 0.719 5.249 4.527 0.005 0.000 0.310 55 F C -0.749 175.054 175.800 0.005 0.000 1.102 55 F CA -0.930 57.065 58.000 -0.009 0.000 0.952 55 F CB 1.146 40.129 39.000 -0.028 0.000 1.326 55 F HN 0.309 nan 8.300 nan 0.000 0.456 56 T N 2.957 117.667 114.554 0.260 0.000 2.770 56 T HA 0.504 4.857 4.350 0.004 0.000 0.297 56 T C -0.050 174.765 174.700 0.191 0.000 0.997 56 T CA -0.677 61.540 62.100 0.195 0.000 0.949 56 T CB 0.860 69.781 68.868 0.088 0.000 0.941 56 T HN 0.786 nan 8.240 nan 0.000 0.457 57 V N 2.872 122.926 119.914 0.232 0.000 3.096 57 V HA 0.420 4.543 4.120 0.004 0.000 0.306 57 V C -2.495 173.638 176.094 0.064 0.000 1.088 57 V CA -2.134 60.229 62.300 0.105 0.000 1.129 57 V CB -0.266 31.629 31.823 0.120 0.000 1.014 57 V HN 0.484 nan 8.190 nan 0.000 0.486 58 P HA 0.143 nan 4.420 nan 0.000 0.268 58 P C -0.264 177.063 177.300 0.045 0.000 1.208 58 P CA -0.198 62.919 63.100 0.029 0.000 0.777 58 P CB 0.254 31.963 31.700 0.016 0.000 0.875 59 V N 2.096 122.034 119.914 0.041 0.000 2.644 59 V HA 0.160 4.283 4.120 0.004 0.000 0.305 59 V C 1.681 177.803 176.094 0.046 0.000 1.053 59 V CA 1.921 64.248 62.300 0.044 0.000 1.186 59 V CB -0.819 31.024 31.823 0.034 0.000 0.895 59 V HN 1.048 nan 8.190 nan 0.000 0.490 60 G N 3.275 112.109 108.800 0.057 0.000 2.143 60 G HA2 -0.192 3.770 3.960 0.004 0.000 0.249 60 G HA3 -0.192 3.770 3.960 0.004 0.000 0.249 60 G C 0.212 175.161 174.900 0.082 0.000 0.981 60 G CA 0.474 45.612 45.100 0.062 0.000 0.665 60 G HN 1.393 nan 8.290 nan 0.000 0.528 61 T N -2.124 112.487 114.554 0.096 0.000 2.887 61 T HA 0.806 5.159 4.350 0.004 0.000 0.292 61 T C -0.420 174.406 174.700 0.209 0.000 1.087 61 T CA -0.241 61.925 62.100 0.111 0.000 1.009 61 T CB 2.620 71.505 68.868 0.027 0.000 1.203 61 T HN 1.537 nan 8.240 nan 0.000 0.518 62 Y N -1.103 119.234 120.300 0.060 0.000 2.633 62 Y HA 0.831 5.383 4.550 0.004 0.000 0.339 62 Y C -0.001 175.957 175.900 0.097 0.000 1.045 62 Y CA -1.735 56.415 58.100 0.084 0.000 1.098 62 Y CB 0.769 39.271 38.460 0.069 0.000 1.296 62 Y HN 0.968 nan 8.280 nan 0.000 0.494 63 G N 2.013 110.875 108.800 0.102 0.000 2.351 63 G HA2 0.406 4.368 3.960 0.004 0.000 0.287 63 G HA3 0.406 4.368 3.960 0.004 0.000 0.287 63 G C -0.959 173.928 174.900 -0.022 0.000 1.159 63 G CA -0.929 44.189 45.100 0.029 0.000 0.929 63 G HN 0.800 nan 8.290 nan 0.000 0.435 64 R N 3.561 123.919 120.500 -0.235 0.000 2.215 64 R HA 0.266 4.608 4.340 0.004 0.000 0.336 64 R C -0.119 176.201 176.300 0.032 0.000 0.996 64 R CA -0.916 55.150 56.100 -0.056 0.000 0.847 64 R CB 0.505 30.720 30.300 -0.142 0.000 1.127 64 R HN 0.271 nan 8.270 nan 0.000 0.465 65 I N 4.454 125.087 120.570 0.104 0.000 2.406 65 I HA 0.158 4.330 4.170 0.004 0.000 0.293 65 I C 0.489 176.646 176.117 0.067 0.000 1.101 65 I CA 0.178 61.530 61.300 0.088 0.000 1.334 65 I CB -0.108 37.953 38.000 0.100 0.000 1.421 65 I HN 0.622 nan 8.210 nan 0.000 0.513 66 A N 9.753 132.599 122.820 0.042 0.000 2.354 66 A HA 0.906 5.228 4.320 0.004 0.000 0.321 66 A C -2.571 175.026 177.584 0.021 0.000 1.125 66 A CA -1.591 50.466 52.037 0.033 0.000 0.799 66 A CB 1.225 20.234 19.000 0.015 0.000 1.293 66 A HN 0.413 nan 8.150 nan 0.000 0.452 67 P HA 0.218 nan 4.420 nan 0.000 0.271 67 P C -0.717 176.577 177.300 -0.010 0.000 1.218 67 P CA -0.166 62.939 63.100 0.008 0.000 0.780 67 P CB 0.404 32.114 31.700 0.017 0.000 0.901 68 R N 1.537 122.024 120.500 -0.021 0.000 2.489 68 R HA 0.135 4.478 4.340 0.004 0.000 0.287 68 R C 1.343 177.625 176.300 -0.030 0.000 1.053 68 R CA -0.033 56.049 56.100 -0.031 0.000 1.036 68 R CB -0.076 30.204 30.300 -0.033 0.000 0.966 68 R HN 0.485 nan 8.270 nan 0.000 0.432 69 S N 2.173 117.857 115.700 -0.028 0.000 2.368 69 S HA -0.108 4.364 4.470 0.004 0.000 0.224 69 S C 1.978 176.561 174.600 -0.028 0.000 1.029 69 S CA 1.438 59.623 58.200 -0.025 0.000 0.988 69 S CB -0.106 63.081 63.200 -0.023 0.000 0.838 69 S HN 0.912 nan 8.310 nan 0.000 0.462 70 G N 1.848 110.633 108.800 -0.025 0.000 2.421 70 G HA2 -0.143 3.820 3.960 0.004 0.000 0.216 70 G HA3 -0.143 3.820 3.960 0.004 0.000 0.216 70 G C 1.278 176.157 174.900 -0.035 0.000 1.171 70 G CA 0.623 45.712 45.100 -0.019 0.000 0.775 70 G HN 0.450 nan 8.290 nan 0.000 0.543 71 L N 0.577 121.765 121.223 -0.058 0.000 2.201 71 L HA 0.030 4.372 4.340 0.004 0.000 0.212 71 L C 3.334 180.106 176.870 -0.164 0.000 1.105 71 L CA 0.694 55.446 54.840 -0.146 0.000 0.775 71 L CB -0.404 41.537 42.059 -0.196 0.000 0.913 71 L HN 0.317 nan 8.230 nan 0.000 0.440 72 A N 0.057 122.823 122.820 -0.090 0.000 1.855 72 A HA -0.122 4.200 4.320 0.004 0.000 0.215 72 A C 2.327 179.883 177.584 -0.047 0.000 1.191 72 A CA 1.683 53.686 52.037 -0.057 0.000 0.613 72 A CB -0.730 18.253 19.000 -0.028 0.000 0.829 72 A HN 0.153 nan 8.150 nan 0.000 0.442 73 V N -0.127 119.764 119.914 -0.038 0.000 2.379 73 V HA -0.205 3.918 4.120 0.004 0.000 0.245 73 V C 2.432 178.513 176.094 -0.022 0.000 1.044 73 V CA 2.344 64.630 62.300 -0.024 0.000 1.036 73 V CB -0.607 31.206 31.823 -0.017 0.000 0.664 73 V HN 0.520 nan 8.190 nan 0.000 0.453 74 K N -0.012 120.371 120.400 -0.028 0.000 2.167 74 K HA 0.035 4.358 4.320 0.004 0.000 0.203 74 K C 1.280 177.866 176.600 -0.022 0.000 1.052 74 K CA 1.103 57.383 56.287 -0.011 0.000 0.956 74 K CB 0.046 32.552 32.500 0.009 0.000 0.735 74 K HN 0.416 nan 8.250 nan 0.000 0.451 75 N N -1.223 117.423 118.700 -0.091 0.000 2.118 75 N HA 0.056 4.799 4.740 0.004 0.000 0.226 75 N C 0.130 175.542 175.510 -0.164 0.000 1.305 75 N CA 0.656 53.612 53.050 -0.157 0.000 0.890 75 N CB 1.887 40.110 38.487 -0.440 0.000 1.118 75 N HN 0.219 nan 8.380 nan 0.000 0.511 76 G N 1.716 110.463 108.800 -0.088 0.000 2.225 76 G HA2 -0.242 3.720 3.960 0.004 0.000 0.267 76 G HA3 -0.242 3.720 3.960 0.004 0.000 0.267 76 G C -0.097 174.813 174.900 0.017 0.000 1.024 76 G CA 0.014 45.115 45.100 0.001 0.000 0.784 76 G HN 0.216 nan 8.290 nan 0.000 0.507 77 I N -0.072 120.437 120.570 -0.102 0.000 2.353 77 I HA 0.543 4.715 4.170 0.004 0.000 0.293 77 I C 0.333 176.459 176.117 0.015 0.000 0.992 77 I CA -0.576 60.647 61.300 -0.128 0.000 1.268 77 I CB 1.563 39.339 38.000 -0.373 0.000 1.387 77 I HN 0.327 nan 8.210 nan 0.000 0.478 78 Q N 4.167 124.033 119.800 0.109 0.000 2.347 78 Q HA 0.413 4.756 4.340 0.004 0.000 0.271 78 Q C -0.602 175.499 176.000 0.168 0.000 1.064 78 Q CA -0.636 55.283 55.803 0.194 0.000 0.800 78 Q CB 1.769 30.740 28.738 0.388 0.000 1.304 78 Q HN 0.778 nan 8.270 nan 0.000 0.438 79 T N 0.425 115.050 114.554 0.118 0.000 2.884 79 T HA 0.697 5.050 4.350 0.004 0.000 0.298 79 T C 0.519 175.315 174.700 0.159 0.000 0.998 79 T CA -0.112 62.032 62.100 0.074 0.000 1.124 79 T CB 1.045 69.946 68.868 0.055 0.000 0.931 79 T HN 0.628 nan 8.240 nan 0.000 0.531 80 G N 0.581 109.390 108.800 0.016 0.000 2.705 80 G HA2 0.700 4.663 3.960 0.004 0.000 0.299 80 G HA3 0.700 4.663 3.960 0.004 0.000 0.299 80 G C 0.525 175.461 174.900 0.061 0.000 1.315 80 G CA -0.444 44.745 45.100 0.148 0.000 1.045 80 G HN 1.475 nan 8.290 nan 0.000 0.517 81 A N -1.288 121.591 122.820 0.099 0.000 5.395 81 A HA 0.231 4.553 4.320 0.004 0.000 0.332 81 A C 2.288 179.911 177.584 0.064 0.000 1.754 81 A CA 3.592 55.659 52.037 0.051 0.000 0.716 81 A CB -1.364 17.630 19.000 -0.011 0.000 1.411 81 A HN 2.920 nan 8.150 nan 0.000 0.398 82 G N -4.441 104.388 108.800 0.047 0.000 2.201 82 G HA2 0.114 4.076 3.960 0.004 0.000 0.212 82 G HA3 0.114 4.076 3.960 0.004 0.000 0.212 82 G C 0.333 175.328 174.900 0.158 0.000 0.994 82 G CA 0.637 45.791 45.100 0.091 0.000 0.644 82 G HN 1.974 nan 8.290 nan 0.000 0.508 83 V N 2.039 122.027 119.914 0.124 0.000 2.372 83 V HA 0.500 4.623 4.120 0.004 0.000 0.261 83 V C 0.562 176.731 176.094 0.126 0.000 1.055 83 V CA -0.491 61.914 62.300 0.176 0.000 0.930 83 V CB 1.402 33.209 31.823 -0.028 0.000 1.031 83 V HN 0.260 nan 8.190 nan 0.000 0.479 84 V N 4.938 125.013 119.914 0.267 0.000 2.333 84 V HA 0.321 4.444 4.120 0.004 0.000 0.274 84 V C 0.147 176.384 176.094 0.238 0.000 1.028 84 V CA -0.737 61.660 62.300 0.161 0.000 0.851 84 V CB 1.263 33.221 31.823 0.225 0.000 1.000 84 V HN 0.760 nan 8.190 nan 0.000 0.456 85 D N 3.256 123.735 120.400 0.132 0.000 2.362 85 D HA 0.116 4.758 4.640 0.004 0.000 0.242 85 D C 1.156 177.569 176.300 0.188 0.000 1.132 85 D CA -0.272 53.818 54.000 0.149 0.000 0.907 85 D CB 1.413 42.266 40.800 0.087 0.000 1.195 85 D HN 0.442 nan 8.370 nan 0.000 0.429 86 R N 1.099 121.702 120.500 0.172 0.000 2.152 86 R HA -0.156 4.186 4.340 0.004 0.000 0.232 86 R C 0.807 177.178 176.300 0.119 0.000 1.117 86 R CA 1.387 57.580 56.100 0.156 0.000 0.981 86 R CB 0.154 30.531 30.300 0.128 0.000 0.870 86 R HN 0.425 nan 8.270 nan 0.000 0.451 87 D N -1.195 119.268 120.400 0.106 0.000 2.342 87 D HA -0.132 4.510 4.640 0.004 0.000 0.221 87 D C -0.342 176.007 176.300 0.083 0.000 1.101 87 D CA -0.350 53.695 54.000 0.075 0.000 0.837 87 D CB -0.463 40.370 40.800 0.056 0.000 0.938 87 D HN 0.203 nan 8.370 nan 0.000 0.508 88 Y N 2.034 122.318 120.300 -0.026 0.000 2.359 88 Y HA 0.322 4.874 4.550 0.003 0.000 0.334 88 Y C 1.132 176.972 175.900 -0.101 0.000 1.058 88 Y CA 0.077 58.139 58.100 -0.064 0.000 1.244 88 Y CB 1.240 39.651 38.460 -0.082 0.000 1.187 88 Y HN -0.040 nan 8.280 nan 0.000 0.510 89 T N 1.443 115.600 114.554 -0.662 0.000 3.084 89 T HA 0.380 4.733 4.350 0.004 0.000 0.270 89 T C 0.785 175.063 174.700 -0.703 0.000 1.008 89 T CA 0.091 61.863 62.100 -0.546 0.000 0.900 89 T CB -0.330 68.376 68.868 -0.271 0.000 1.084 89 T HN 0.745 nan 8.240 nan 0.000 0.538 90 G N 0.670 108.697 108.800 -1.289 0.000 2.621 90 G HA2 0.375 4.338 3.960 0.004 0.000 0.271 90 G HA3 0.375 4.338 3.960 0.004 0.000 0.271 90 G C -0.473 174.183 174.900 -0.406 0.000 1.236 90 G CA -0.703 43.960 45.100 -0.728 0.000 0.958 90 G HN 0.482 nan 8.290 nan 0.000 0.512 91 E N -0.873 119.272 120.200 -0.093 0.000 2.465 91 E HA 0.076 4.428 4.350 0.004 0.000 0.260 91 E C -0.074 176.615 176.600 0.148 0.000 0.980 91 E CA -0.292 56.114 56.400 0.009 0.000 0.927 91 E CB 0.529 30.241 29.700 0.021 0.000 0.934 91 E HN 0.062 nan 8.360 nan 0.000 0.459 92 V N 6.317 126.278 119.914 0.078 0.000 2.439 92 V HA 0.069 4.192 4.120 0.004 0.000 0.271 92 V C 0.393 176.532 176.094 0.075 0.000 1.040 92 V CA 0.328 62.675 62.300 0.078 0.000 1.002 92 V CB 0.460 32.288 31.823 0.009 0.000 1.000 92 V HN 0.545 nan 8.190 nan 0.000 0.477 93 K N 3.861 124.289 120.400 0.048 0.000 2.221 93 K HA 0.658 4.980 4.320 0.004 0.000 0.258 93 K C -1.133 175.474 176.600 0.012 0.000 0.944 93 K CA -0.797 55.507 56.287 0.029 0.000 0.823 93 K CB 2.526 35.034 32.500 0.012 0.000 1.113 93 K HN 0.406 nan 8.250 nan 0.000 0.431 94 V N 3.254 123.176 119.914 0.013 0.000 2.370 94 V HA 0.153 4.276 4.120 0.004 0.000 0.279 94 V C -0.072 175.992 176.094 -0.050 0.000 1.029 94 V CA -0.914 61.387 62.300 0.001 0.000 0.870 94 V CB 1.523 33.363 31.823 0.028 0.000 0.984 94 V HN 0.459 nan 8.190 nan 0.000 0.451 95 V N 7.247 127.101 119.914 -0.099 0.000 2.432 95 V HA 0.382 4.505 4.120 0.004 0.000 0.271 95 V C 0.030 175.954 176.094 -0.282 0.000 1.046 95 V CA -0.156 62.013 62.300 -0.219 0.000 0.945 95 V CB 1.136 32.793 31.823 -0.276 0.000 0.992 95 V HN 0.593 nan 8.190 nan 0.000 0.471 96 L N 5.482 126.522 121.223 -0.306 0.000 2.365 96 L HA 0.618 4.961 4.340 0.004 0.000 0.273 96 L C -0.885 175.769 176.870 -0.360 0.000 1.000 96 L CA -0.344 54.350 54.840 -0.242 0.000 0.819 96 L CB 2.046 44.066 42.059 -0.066 0.000 1.284 96 L HN 0.461 nan 8.230 nan 0.000 0.418 97 F N 1.554 121.453 119.950 -0.085 0.000 2.450 97 F HA 0.379 4.907 4.527 0.002 0.000 0.332 97 F C 0.447 176.044 175.800 -0.337 0.000 1.093 97 F CA -0.600 57.269 58.000 -0.219 0.000 1.003 97 F CB 1.540 40.387 39.000 -0.255 0.000 1.151 97 F HN 0.395 nan 8.300 nan 0.000 0.474 98 N N 1.863 120.460 118.700 -0.173 0.000 2.479 98 N HA 0.174 4.916 4.740 0.004 0.000 0.261 98 N C -0.166 175.185 175.510 -0.265 0.000 0.979 98 N CA -0.405 52.540 53.050 -0.174 0.000 0.930 98 N CB 0.430 38.896 38.487 -0.035 0.000 1.172 98 N HN 0.586 nan 8.380 nan 0.000 0.499 99 H N 0.289 119.377 119.070 0.031 0.000 2.551 99 H HA 0.120 4.680 4.556 0.006 0.000 0.271 99 H C 0.653 175.984 175.328 0.006 0.000 0.984 99 H CA -0.033 56.023 56.048 0.013 0.000 1.164 99 H CB 0.395 30.152 29.762 -0.008 0.000 1.437 99 H HN 0.570 nan 8.280 nan 0.000 0.550 100 S N 0.359 116.098 115.700 0.065 0.000 2.713 100 S HA 0.096 4.569 4.470 0.004 0.000 0.277 100 S C 1.130 175.756 174.600 0.044 0.000 1.168 100 S CA -0.692 57.538 58.200 0.051 0.000 0.994 100 S CB 1.734 64.954 63.200 0.034 0.000 1.054 100 S HN 0.095 nan 8.310 nan 0.000 0.555 101 Q N -0.210 119.615 119.800 0.041 0.000 2.360 101 Q HA 0.227 4.570 4.340 0.004 0.000 0.202 101 Q C -0.178 175.847 176.000 0.042 0.000 0.915 101 Q CA 0.375 56.201 55.803 0.037 0.000 0.943 101 Q CB 0.037 28.794 28.738 0.031 0.000 1.064 101 Q HN 0.543 nan 8.270 nan 0.000 0.511 102 R N 0.934 121.467 120.500 0.054 0.000 2.514 102 R HA 0.272 4.614 4.340 0.004 0.000 0.301 102 R C -0.767 175.586 176.300 0.089 0.000 0.962 102 R CA -0.781 55.359 56.100 0.066 0.000 0.882 102 R CB 1.143 31.490 30.300 0.078 0.000 1.143 102 R HN -0.060 nan 8.270 nan 0.000 0.452 103 D N 1.714 122.161 120.400 0.079 0.000 2.423 103 D HA -0.041 4.602 4.640 0.004 0.000 0.238 103 D C -0.868 175.523 176.300 0.152 0.000 1.142 103 D CA 0.575 54.630 54.000 0.092 0.000 0.884 103 D CB 0.452 41.282 40.800 0.049 0.000 1.199 103 D HN 0.288 nan 8.370 nan 0.000 0.438 104 F N 1.160 121.110 119.950 -0.001 0.000 2.375 104 F HA 0.493 5.022 4.527 0.003 0.000 0.361 104 F C -0.460 175.339 175.800 -0.002 0.000 1.117 104 F CA -0.868 57.132 58.000 -0.000 0.000 1.037 104 F CB 0.846 39.845 39.000 -0.001 0.000 1.192 104 F HN 0.297 nan 8.300 nan 0.000 0.452 105 A N 8.039 130.546 122.820 -0.523 0.000 2.260 105 A HA 0.670 4.993 4.320 0.004 0.000 0.308 105 A C -0.767 176.449 177.584 -0.613 0.000 1.254 105 A CA -0.494 51.300 52.037 -0.405 0.000 0.874 105 A CB 0.164 19.030 19.000 -0.223 0.000 1.153 105 A HN 0.790 nan 8.150 nan 0.000 0.527 106 I N 2.946 123.277 120.570 -0.398 0.000 2.441 106 I HA 0.336 4.509 4.170 0.004 0.000 0.295 106 I C -0.118 175.914 176.117 -0.141 0.000 0.994 106 I CA -0.628 60.499 61.300 -0.288 0.000 1.144 106 I CB 1.963 39.868 38.000 -0.159 0.000 1.314 106 I HN 0.504 nan 8.210 nan 0.000 0.445 107 K N 5.311 125.653 120.400 -0.097 0.000 2.207 107 K HA 0.322 4.645 4.320 0.004 0.000 0.255 107 K C -0.452 176.145 176.600 -0.006 0.000 0.941 107 K CA -1.025 55.235 56.287 -0.046 0.000 0.825 107 K CB 1.958 34.435 32.500 -0.038 0.000 1.119 107 K HN 0.491 nan 8.250 nan 0.000 0.430 108 K N 0.481 120.884 120.400 0.005 0.000 2.548 108 K HA -0.171 4.152 4.320 0.004 0.000 0.277 108 K C 0.685 177.313 176.600 0.047 0.000 1.001 108 K CA 1.775 58.078 56.287 0.028 0.000 1.102 108 K CB -0.186 32.324 32.500 0.016 0.000 0.848 108 K HN 0.849 nan 8.250 nan 0.000 0.487 109 G N 3.135 111.991 108.800 0.094 0.000 2.232 109 G HA2 -0.192 3.771 3.960 0.004 0.000 0.226 109 G HA3 -0.192 3.771 3.960 0.004 0.000 0.226 109 G C -0.489 174.550 174.900 0.233 0.000 0.996 109 G CA 0.111 45.296 45.100 0.142 0.000 0.626 109 G HN 0.721 nan 8.290 nan 0.000 0.509 110 D N 1.024 121.507 120.400 0.137 0.000 2.341 110 D HA 0.482 5.125 4.640 0.004 0.000 0.245 110 D C 0.918 177.249 176.300 0.052 0.000 1.106 110 D CA -0.073 53.981 54.000 0.091 0.000 0.905 110 D CB 0.612 41.433 40.800 0.034 0.000 1.202 110 D HN 0.345 nan 8.370 nan 0.000 0.426 111 R N 0.749 121.206 120.500 -0.071 0.000 2.340 111 R HA 0.235 4.577 4.340 0.004 0.000 0.300 111 R C 0.939 177.204 176.300 -0.059 0.000 1.069 111 R CA -0.327 55.628 56.100 -0.242 0.000 0.984 111 R CB 0.941 31.045 30.300 -0.328 0.000 1.003 111 R HN 0.313 nan 8.270 nan 0.000 0.459 112 V N -1.204 118.689 119.914 -0.035 0.000 3.562 112 V HA 0.564 4.686 4.120 0.004 0.000 0.270 112 V C 0.353 176.460 176.094 0.022 0.000 1.418 112 V CA 0.492 62.823 62.300 0.052 0.000 1.033 112 V CB 0.357 32.230 31.823 0.083 0.000 0.820 112 V HN 0.713 nan 8.190 nan 0.000 0.441 113 A N 0.816 123.627 122.820 -0.015 0.000 2.536 113 A HA 0.780 5.102 4.320 0.004 0.000 0.293 113 A C -1.586 175.982 177.584 -0.027 0.000 1.119 113 A CA -0.411 51.621 52.037 -0.007 0.000 0.654 113 A CB 1.180 20.194 19.000 0.023 0.000 1.291 113 A HN 0.582 nan 8.150 nan 0.000 0.439 114 Q N -0.094 119.700 119.800 -0.010 0.000 2.394 114 Q HA 0.760 5.103 4.340 0.004 0.000 0.273 114 Q C -1.415 174.599 176.000 0.023 0.000 1.089 114 Q CA -0.852 54.948 55.803 -0.005 0.000 0.812 114 Q CB 2.108 30.827 28.738 -0.033 0.000 1.353 114 Q HN 0.863 nan 8.270 nan 0.000 0.438 115 L N 2.764 124.018 121.223 0.051 0.000 2.289 115 L HA 0.560 4.902 4.340 0.004 0.000 0.285 115 L C -1.453 175.456 176.870 0.064 0.000 1.049 115 L CA -0.319 54.537 54.840 0.026 0.000 0.804 115 L CB 0.958 42.965 42.059 -0.085 0.000 1.195 115 L HN 0.728 nan 8.230 nan 0.000 0.428 116 I N 5.929 126.485 120.570 -0.023 0.000 2.465 116 I HA 0.267 4.440 4.170 0.004 0.000 0.291 116 I C -0.519 175.529 176.117 -0.116 0.000 1.014 116 I CA -0.624 60.651 61.300 -0.041 0.000 1.093 116 I CB 1.811 39.764 38.000 -0.077 0.000 1.267 116 I HN 0.482 nan 8.210 nan 0.000 0.431 117 L N 6.359 127.552 121.223 -0.051 0.000 2.395 117 L HA 0.204 4.546 4.340 0.004 0.000 0.268 117 L C 0.225 177.019 176.870 -0.127 0.000 1.223 117 L CA -0.364 54.419 54.840 -0.095 0.000 1.093 117 L CB -0.666 41.386 42.059 -0.010 0.000 1.349 117 L HN 0.506 nan 8.230 nan 0.000 0.427 118 E N 3.148 123.179 120.200 -0.281 0.000 2.415 118 E HA 0.061 4.414 4.350 0.004 0.000 0.260 118 E C -0.123 176.449 176.600 -0.047 0.000 1.016 118 E CA 0.096 56.367 56.400 -0.214 0.000 0.924 118 E CB 0.811 30.273 29.700 -0.396 0.000 0.961 118 E HN 0.358 nan 8.360 nan 0.000 0.459 119 K N 3.394 123.804 120.400 0.017 0.000 2.368 119 K HA 0.298 4.621 4.320 0.004 0.000 0.282 119 K C 0.516 177.180 176.600 0.107 0.000 1.035 119 K CA 0.049 56.371 56.287 0.059 0.000 0.973 119 K CB 0.392 32.915 32.500 0.039 0.000 0.957 119 K HN 0.473 nan 8.250 nan 0.000 0.474 120 I N -1.921 118.722 120.570 0.121 0.000 3.191 120 I HA 0.410 4.583 4.170 0.004 0.000 0.313 120 I C -0.780 175.384 176.117 0.078 0.000 1.193 120 I CA -1.431 59.944 61.300 0.125 0.000 0.968 120 I CB 1.816 39.924 38.000 0.179 0.000 1.262 120 I HN 0.058 nan 8.210 nan 0.000 0.456 121 V N 3.073 123.021 119.914 0.056 0.000 2.348 121 V HA 0.183 4.306 4.120 0.004 0.000 0.270 121 V C -0.044 176.071 176.094 0.034 0.000 1.037 121 V CA -0.066 62.258 62.300 0.039 0.000 0.872 121 V CB 0.598 32.438 31.823 0.028 0.000 1.002 121 V HN 0.933 nan 8.190 nan 0.000 0.464 122 D N 2.342 122.765 120.400 0.037 0.000 2.369 122 D HA -0.000 4.642 4.640 0.004 0.000 0.211 122 D C 0.511 176.824 176.300 0.021 0.000 1.077 122 D CA 0.027 54.045 54.000 0.031 0.000 0.842 122 D CB 0.317 41.144 40.800 0.046 0.000 0.947 122 D HN 0.622 nan 8.370 nan 0.000 0.509 123 D N 0.164 120.576 120.400 0.020 0.000 2.696 123 D HA 0.339 4.982 4.640 0.004 0.000 0.269 123 D C 0.145 176.453 176.300 0.012 0.000 1.319 123 D CA -0.792 53.218 54.000 0.016 0.000 0.826 123 D CB -0.183 40.628 40.800 0.018 0.000 1.086 123 D HN 0.189 nan 8.370 nan 0.000 0.481 124 A N 0.398 123.224 122.820 0.010 0.000 2.407 124 A HA 0.267 4.589 4.320 0.004 0.000 0.248 124 A C 0.581 178.168 177.584 0.005 0.000 1.082 124 A CA -0.340 51.701 52.037 0.008 0.000 0.785 124 A CB 0.431 19.434 19.000 0.006 0.000 1.020 124 A HN 0.191 nan 8.150 nan 0.000 0.489 125 Q N 0.928 120.731 119.800 0.005 0.000 2.296 125 Q HA 0.243 4.585 4.340 0.004 0.000 0.262 125 Q C -0.635 175.366 176.000 0.002 0.000 0.981 125 Q CA 0.295 56.101 55.803 0.004 0.000 0.905 125 Q CB 0.857 29.597 28.738 0.004 0.000 1.186 125 Q HN 0.614 nan 8.270 nan 0.000 0.399 126 I N 2.434 123.004 120.570 0.001 0.000 2.416 126 I HA 0.162 4.335 4.170 0.004 0.000 0.288 126 I C -0.069 176.049 176.117 0.000 0.000 1.051 126 I CA -0.312 60.988 61.300 -0.000 0.000 1.375 126 I CB 0.910 38.910 38.000 -0.001 0.000 1.407 126 I HN 0.130 nan 8.210 nan 0.000 0.516 127 V N 7.294 127.208 119.914 0.000 0.000 2.569 127 V HA 0.287 4.410 4.120 0.004 0.000 0.301 127 V C -0.256 175.838 176.094 -0.000 0.000 1.044 127 V CA -0.680 61.620 62.300 0.001 0.000 0.874 127 V CB 2.330 34.154 31.823 0.001 0.000 1.002 127 V HN 0.377 nan 8.190 nan 0.000 0.424 128 V N 6.458 126.372 119.914 -0.000 0.000 2.406 128 V HA 0.524 4.647 4.120 0.004 0.000 0.272 128 V C 0.088 176.182 176.094 -0.000 0.000 1.043 128 V CA -0.290 62.009 62.300 -0.000 0.000 0.915 128 V CB 1.445 33.268 31.823 -0.001 0.000 0.988 128 V HN 0.722 nan 8.190 nan 0.000 0.466 129 V N 1.300 121.214 119.914 -0.000 0.000 2.960 129 V HA 0.631 4.753 4.120 0.004 0.000 0.315 129 V C 0.566 176.660 176.094 -0.000 0.000 1.087 129 V CA -0.614 61.686 62.300 -0.000 0.000 0.982 129 V CB 2.142 33.965 31.823 0.000 0.000 1.039 129 V HN 0.588 nan 8.190 nan 0.000 0.437 130 D N 1.740 122.140 120.400 -0.000 0.000 2.097 130 D HA 0.032 4.675 4.640 0.004 0.000 0.197 130 D C 1.046 177.346 176.300 -0.000 0.000 0.984 130 D CA 2.065 56.065 54.000 -0.000 0.000 0.826 130 D CB 0.159 40.959 40.800 -0.000 0.000 0.973 130 D HN 0.933 nan 8.370 nan 0.000 0.460 131 S N -1.018 114.681 115.700 -0.000 0.000 2.556 131 S HA 0.536 5.009 4.470 0.004 0.000 0.271 131 S C -0.497 174.103 174.600 -0.000 0.000 1.135 131 S CA -1.021 57.178 58.200 -0.000 0.000 0.858 131 S CB 1.688 64.888 63.200 -0.000 0.000 1.114 131 S HN -0.005 nan 8.310 nan 0.000 0.468 132 L N 0.000 121.223 121.223 -0.000 0.000 2.949 132 L HA 0.000 4.343 4.340 0.004 0.000 0.249 132 L CA 0.000 54.840 54.840 -0.000 0.000 0.813 132 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 132 L HN 0.000 nan 8.230 nan 0.000 0.502