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 3er0_1_A DATA FIRST_RESID 12 DATA SEQUENCE DAGSSATYPM QCSALRKNGF VVIKSRPCKI VDMSTSKTGK HGHAKVHLVA DATA SEQUENCE IDIFTGKKLE DLSPSTHNME VPVVKRNEYQ LLDIDDGFLS LMNMDGDTKD DATA SEQUENCE DVKAPEGELG DSLQTAFDEG KDLMVTIISA MGEEAAISFK EAARTD 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 12 D HA 0.000 nan 4.640 nan 0.000 0.175 12 D C 0.000 176.303 176.300 0.005 0.000 2.045 12 D CA 0.000 54.002 54.000 0.004 0.000 0.868 12 D CB 0.000 40.802 40.800 0.003 0.000 0.688 13 A N -0.339 122.484 122.820 0.006 0.000 2.585 13 A HA 0.651 4.970 4.320 -0.003 0.000 0.299 13 A C -0.302 177.286 177.584 0.008 0.000 1.047 13 A CA 0.367 52.408 52.037 0.008 0.000 0.723 13 A CB 1.093 20.097 19.000 0.008 0.000 1.275 13 A HN 0.703 nan 8.150 nan 0.000 0.408 14 G N -0.840 107.966 108.800 0.010 0.000 3.195 14 G HA2 0.709 4.668 3.960 -0.003 0.000 0.217 14 G HA3 0.709 4.668 3.960 -0.003 0.000 0.217 14 G C 0.258 175.166 174.900 0.015 0.000 1.166 14 G CA 0.562 45.669 45.100 0.011 0.000 0.812 14 G HN 1.645 nan 8.290 nan 0.000 0.617 15 S N -2.114 113.597 115.700 0.017 0.000 1.775 15 S HA 0.236 4.705 4.470 -0.003 0.000 0.162 15 S C -0.026 174.587 174.600 0.021 0.000 0.678 15 S CA 1.222 59.432 58.200 0.016 0.000 1.725 15 S CB -0.844 62.364 63.200 0.014 0.000 1.064 15 S HN 2.119 nan 8.310 nan 0.000 0.410 16 S N 0.376 116.093 115.700 0.027 0.000 3.092 16 S HA 0.100 4.568 4.470 -0.003 0.000 0.857 16 S C 0.598 175.223 174.600 0.041 0.000 1.014 16 S CA 0.826 59.047 58.200 0.036 0.000 1.283 16 S CB -0.991 62.228 63.200 0.031 0.000 0.910 16 S HN 1.414 nan 8.310 nan 0.000 0.245 17 A N 4.514 127.367 122.820 0.055 0.000 2.961 17 A HA 0.523 4.841 4.320 -0.003 0.000 0.170 17 A C 1.492 179.124 177.584 0.080 0.000 1.374 17 A CA 1.882 53.965 52.037 0.076 0.000 0.794 17 A CB -1.316 17.752 19.000 0.113 0.000 1.008 17 A HN 2.132 nan 8.150 nan 0.000 0.519 18 T N -4.243 110.374 114.554 0.105 0.000 2.664 18 T HA 0.602 4.950 4.350 -0.003 0.000 0.232 18 T C -0.669 174.220 174.700 0.314 0.000 0.958 18 T CA 0.188 62.384 62.100 0.160 0.000 1.095 18 T CB 0.345 69.254 68.868 0.067 0.000 1.938 18 T HN 1.069 nan 8.240 nan 0.000 0.536 19 Y N -2.082 118.234 120.300 0.028 0.000 2.421 19 Y HA 0.736 5.281 4.550 -0.009 0.000 0.339 19 Y C -3.159 172.759 175.900 0.030 0.000 0.996 19 Y CA -3.769 54.346 58.100 0.025 0.000 1.046 19 Y CB 0.087 38.562 38.460 0.025 0.000 1.226 19 Y HN 0.433 nan 8.280 nan 0.000 0.445 20 P HA -0.219 nan 4.420 nan 0.000 0.237 20 P C -0.731 176.616 177.300 0.078 0.000 1.046 20 P CA 1.452 64.587 63.100 0.057 0.000 0.791 20 P CB -0.119 31.628 31.700 0.080 0.000 0.660 21 M N 2.059 121.667 119.600 0.013 0.000 2.414 21 M HA 0.150 4.628 4.480 -0.003 0.000 0.287 21 M C -0.278 176.034 176.300 0.020 0.000 1.181 21 M CA -0.682 54.639 55.300 0.035 0.000 0.933 21 M CB 2.559 35.175 32.600 0.027 0.000 1.732 21 M HN 0.107 nan 8.290 nan 0.000 0.486 22 Q N 0.452 120.270 119.800 0.030 0.000 2.352 22 Q HA 0.089 4.428 4.340 -0.003 0.000 0.260 22 Q C 0.804 176.830 176.000 0.044 0.000 0.976 22 Q CA -0.146 55.676 55.803 0.032 0.000 0.881 22 Q CB 1.366 30.119 28.738 0.026 0.000 1.235 22 Q HN 0.829 nan 8.270 nan 0.000 0.419 23 C N 1.469 120.814 119.300 0.075 0.000 2.419 23 C HA -0.127 4.331 4.460 -0.003 0.000 0.283 23 C C 2.665 177.678 174.990 0.038 0.000 1.373 23 C CA 1.378 60.439 59.018 0.072 0.000 1.781 23 C CB -0.735 27.074 27.740 0.115 0.000 1.886 23 C HN 0.988 nan 8.230 nan 0.000 0.520 24 S N -0.346 115.376 115.700 0.036 0.000 2.489 24 S HA 0.097 4.565 4.470 -0.003 0.000 0.228 24 S C 1.893 176.501 174.600 0.012 0.000 0.995 24 S CA 1.246 59.459 58.200 0.021 0.000 0.934 24 S CB -0.176 63.035 63.200 0.018 0.000 0.771 24 S HN 0.716 nan 8.310 nan 0.000 0.522 25 A N 1.697 124.526 122.820 0.015 0.000 1.843 25 A HA 0.326 4.645 4.320 -0.003 0.000 0.213 25 A C 1.055 178.641 177.584 0.003 0.000 1.202 25 A CA 0.329 52.374 52.037 0.014 0.000 0.607 25 A CB -0.717 18.299 19.000 0.026 0.000 0.847 25 A HN 0.523 nan 8.150 nan 0.000 0.445 26 L N -0.335 120.885 121.223 -0.005 0.000 2.492 26 L HA 0.127 4.465 4.340 -0.003 0.000 0.280 26 L C 0.954 177.801 176.870 -0.038 0.000 1.240 26 L CA 0.294 55.119 54.840 -0.026 0.000 0.831 26 L CB 0.176 42.209 42.059 -0.044 0.000 1.100 26 L HN 0.471 nan 8.230 nan 0.000 0.505 27 R N 0.344 120.808 120.500 -0.059 0.000 2.846 27 R HA 0.336 4.675 4.340 -0.003 0.000 0.263 27 R C -1.003 175.235 176.300 -0.104 0.000 1.080 27 R CA -1.028 55.032 56.100 -0.067 0.000 0.961 27 R CB 1.619 31.889 30.300 -0.049 0.000 1.231 27 R HN 0.471 nan 8.270 nan 0.000 0.465 28 K N 1.766 122.107 120.400 -0.097 0.000 2.561 28 K HA -0.134 4.184 4.320 -0.003 0.000 0.280 28 K C 0.019 176.522 176.600 -0.163 0.000 0.975 28 K CA 0.860 57.076 56.287 -0.118 0.000 1.024 28 K CB 0.067 32.516 32.500 -0.085 0.000 0.883 28 K HN 0.600 nan 8.250 nan 0.000 0.496 29 N N -1.101 117.467 118.700 -0.220 0.000 2.946 29 N HA -0.142 4.596 4.740 -0.003 0.000 0.207 29 N C 0.459 175.584 175.510 -0.642 0.000 0.906 29 N CA 1.542 54.393 53.050 -0.332 0.000 1.035 29 N CB -1.584 36.773 38.487 -0.216 0.000 0.998 29 N HN 0.793 nan 8.380 nan 0.000 0.595 30 G N -0.596 107.910 108.800 -0.490 0.000 2.716 30 G HA2 0.416 4.375 3.960 -0.003 0.000 0.251 30 G HA3 0.416 4.375 3.960 -0.003 0.000 0.251 30 G C -0.409 174.041 174.900 -0.750 0.000 1.224 30 G CA -0.092 44.683 45.100 -0.542 0.000 0.891 30 G HN 0.105 nan 8.290 nan 0.000 0.561 31 F N -1.375 118.552 119.950 -0.039 0.000 2.532 31 F HA 0.645 5.172 4.527 0.001 0.000 0.321 31 F C 0.124 175.869 175.800 -0.091 0.000 1.089 31 F CA -0.879 57.089 58.000 -0.054 0.000 0.926 31 F CB 2.459 41.437 39.000 -0.037 0.000 1.168 31 F HN 0.351 nan 8.300 nan 0.000 0.459 32 V N 2.757 122.728 119.914 0.095 0.000 2.969 32 V HA 0.534 4.652 4.120 -0.003 0.000 0.304 32 V C -1.562 174.545 176.094 0.021 0.000 1.192 32 V CA -0.787 61.517 62.300 0.006 0.000 0.962 32 V CB 2.558 34.364 31.823 -0.027 0.000 1.045 32 V HN 0.491 nan 8.190 nan 0.000 0.428 33 V N 7.152 127.066 119.914 0.000 0.000 2.368 33 V HA 0.487 4.605 4.120 -0.003 0.000 0.266 33 V C -0.240 175.863 176.094 0.015 0.000 1.045 33 V CA -0.310 62.000 62.300 0.017 0.000 0.899 33 V CB 1.025 32.855 31.823 0.012 0.000 1.006 33 V HN 0.524 nan 8.190 nan 0.000 0.470 34 I N 5.688 126.270 120.570 0.020 0.000 2.436 34 I HA 0.465 4.633 4.170 -0.003 0.000 0.289 34 I C 0.489 176.617 176.117 0.018 0.000 1.010 34 I CA -0.955 60.353 61.300 0.013 0.000 1.098 34 I CB 1.819 39.821 38.000 0.003 0.000 1.266 34 I HN 0.604 nan 8.210 nan 0.000 0.434 35 K N 3.288 123.698 120.400 0.016 0.000 3.071 35 K HA -0.188 4.130 4.320 -0.003 0.000 0.262 35 K C 0.279 176.890 176.600 0.019 0.000 0.977 35 K CA 0.710 57.006 56.287 0.016 0.000 0.721 35 K CB -1.514 30.994 32.500 0.013 0.000 1.293 35 K HN 0.780 nan 8.250 nan 0.000 0.475 36 S N -0.989 114.724 115.700 0.022 0.000 3.631 36 S HA -0.205 4.264 4.470 -0.003 0.000 0.366 36 S C -0.059 174.559 174.600 0.029 0.000 0.993 36 S CA 1.194 59.407 58.200 0.023 0.000 1.167 36 S CB -0.573 62.637 63.200 0.016 0.000 0.909 36 S HN 0.446 nan 8.310 nan 0.000 0.478 37 R N 0.685 121.209 120.500 0.040 0.000 2.548 37 R HA 0.386 4.725 4.340 -0.003 0.000 0.280 37 R C -3.139 173.207 176.300 0.077 0.000 1.061 37 R CA -1.852 54.285 56.100 0.062 0.000 0.915 37 R CB 1.665 31.999 30.300 0.057 0.000 1.210 37 R HN 0.038 nan 8.270 nan 0.000 0.442 38 P HA 0.285 nan 4.420 nan 0.000 0.281 38 P C -0.630 176.734 177.300 0.107 0.000 1.252 38 P CA -0.300 62.862 63.100 0.103 0.000 0.778 38 P CB 0.869 32.636 31.700 0.111 0.000 0.895 39 C N 3.212 122.575 119.300 0.106 0.000 2.797 39 C HA 0.470 4.928 4.460 -0.003 0.000 0.306 39 C C 0.273 175.350 174.990 0.146 0.000 1.207 39 C CA -0.626 58.450 59.018 0.098 0.000 1.507 39 C CB 2.187 29.955 27.740 0.047 0.000 2.028 39 C HN 0.554 nan 8.230 nan 0.000 0.475 40 K N 1.893 122.364 120.400 0.118 0.000 2.174 40 K HA 0.467 4.785 4.320 -0.003 0.000 0.275 40 K C -0.425 176.119 176.600 -0.093 0.000 1.015 40 K CA -0.383 55.908 56.287 0.007 0.000 0.933 40 K CB 0.475 32.995 32.500 0.033 0.000 1.025 40 K HN 0.552 nan 8.250 nan 0.000 0.463 41 I N 5.503 125.958 120.570 -0.192 0.000 2.452 41 I HA -0.035 4.133 4.170 -0.003 0.000 0.287 41 I C 1.091 177.128 176.117 -0.134 0.000 1.079 41 I CA 0.151 61.360 61.300 -0.151 0.000 1.387 41 I CB 0.988 38.890 38.000 -0.163 0.000 1.404 41 I HN 0.563 nan 8.210 nan 0.000 0.522 42 V N 4.867 124.721 119.914 -0.100 0.000 2.690 42 V HA 0.102 4.221 4.120 -0.003 0.000 0.240 42 V C 0.653 176.702 176.094 -0.075 0.000 1.078 42 V CA 1.019 63.272 62.300 -0.079 0.000 1.102 42 V CB 0.170 31.958 31.823 -0.057 0.000 0.800 42 V HN 0.802 nan 8.190 nan 0.000 0.479 43 D N -0.863 119.485 120.400 -0.087 0.000 2.645 43 D HA 0.511 5.149 4.640 -0.003 0.000 0.228 43 D C -1.352 174.881 176.300 -0.113 0.000 1.148 43 D CA -0.360 53.593 54.000 -0.079 0.000 0.860 43 D CB 2.576 43.344 40.800 -0.053 0.000 1.548 43 D HN 0.067 nan 8.370 nan 0.000 0.460 44 M N 1.426 120.979 119.600 -0.078 0.000 2.520 44 M HA 0.381 4.859 4.480 -0.003 0.000 0.283 44 M C -1.515 174.778 176.300 -0.012 0.000 1.237 44 M CA -0.323 54.931 55.300 -0.077 0.000 0.885 44 M CB 2.194 34.753 32.600 -0.068 0.000 1.727 44 M HN 0.352 nan 8.290 nan 0.000 0.468 45 S N -0.024 115.692 115.700 0.027 0.000 2.720 45 S HA 0.840 5.308 4.470 -0.003 0.000 0.287 45 S C -1.476 173.159 174.600 0.058 0.000 1.168 45 S CA -0.640 57.599 58.200 0.064 0.000 0.832 45 S CB 2.416 65.694 63.200 0.130 0.000 1.166 45 S HN 0.687 nan 8.310 nan 0.000 0.493 46 T N -0.552 114.031 114.554 0.050 0.000 3.313 46 T HA 0.464 4.813 4.350 -0.003 0.000 0.333 46 T C -0.430 174.291 174.700 0.036 0.000 0.904 46 T CA -0.566 61.559 62.100 0.042 0.000 1.079 46 T CB 1.065 69.951 68.868 0.029 0.000 1.017 46 T HN 0.419 nan 8.240 nan 0.000 0.471 47 S N 1.785 117.507 115.700 0.036 0.000 2.624 47 S HA 0.346 4.814 4.470 -0.003 0.000 0.263 47 S C 1.513 176.132 174.600 0.033 0.000 1.287 47 S CA -0.432 57.782 58.200 0.023 0.000 0.990 47 S CB 0.938 64.142 63.200 0.007 0.000 0.950 47 S HN 0.875 nan 8.310 nan 0.000 0.561 48 K N 0.811 121.229 120.400 0.030 0.000 2.128 48 K HA 0.034 4.352 4.320 -0.003 0.000 0.202 48 K C 0.872 177.505 176.600 0.055 0.000 1.050 48 K CA 0.624 56.938 56.287 0.046 0.000 0.966 48 K CB -1.151 31.374 32.500 0.041 0.000 0.759 48 K HN 0.552 nan 8.250 nan 0.000 0.454 49 T N 0.186 114.758 114.554 0.030 0.000 2.781 49 T HA 0.122 4.470 4.350 -0.003 0.000 0.270 49 T C 0.460 175.167 174.700 0.012 0.000 1.022 49 T CA 0.796 62.905 62.100 0.015 0.000 1.144 49 T CB 0.258 69.124 68.868 -0.005 0.000 1.039 49 T HN 0.612 nan 8.240 nan 0.000 0.494 50 G N 4.411 113.203 108.800 -0.014 0.000 3.551 50 G HA2 0.362 4.320 3.960 -0.003 0.000 0.174 50 G HA3 0.362 4.320 3.960 -0.003 0.000 0.174 50 G C 0.030 174.868 174.900 -0.102 0.000 1.280 50 G CA -0.089 45.005 45.100 -0.010 0.000 1.236 50 G HN 0.873 nan 8.290 nan 0.000 0.731 51 K N 0.784 121.134 120.400 -0.084 0.000 2.485 51 K HA 0.023 4.341 4.320 -0.003 0.000 0.269 51 K C 0.426 177.026 176.600 0.001 0.000 1.112 51 K CA 0.269 56.537 56.287 -0.033 0.000 0.842 51 K CB -0.670 31.780 32.500 -0.082 0.000 1.049 51 K HN 0.713 nan 8.250 nan 0.000 0.496 52 H N -1.157 117.971 119.070 0.098 0.000 3.038 52 H HA 0.109 4.663 4.556 -0.003 0.000 0.338 52 H C -0.021 175.422 175.328 0.193 0.000 1.041 52 H CA 0.145 56.261 56.048 0.113 0.000 1.394 52 H CB -0.040 29.756 29.762 0.058 0.000 1.357 52 H HN 0.701 nan 8.280 nan 0.000 0.600 53 G N 2.903 111.832 108.800 0.215 0.000 2.716 53 G HA2 0.372 4.331 3.960 -0.003 0.000 0.333 53 G HA3 0.372 4.331 3.960 -0.003 0.000 0.333 53 G C -1.098 173.756 174.900 -0.076 0.000 1.168 53 G CA -0.412 44.758 45.100 0.117 0.000 1.064 53 G HN 0.750 nan 8.290 nan 0.000 0.479 54 H N 0.320 119.414 119.070 0.040 0.000 2.834 54 H HA 0.823 5.378 4.556 -0.002 0.000 0.369 54 H C -0.153 175.189 175.328 0.022 0.000 1.174 54 H CA 0.139 56.200 56.048 0.022 0.000 1.165 54 H CB 2.441 32.206 29.762 0.004 0.000 1.820 54 H HN 0.776 nan 8.280 nan 0.000 0.558 55 A N 1.380 124.289 122.820 0.147 0.000 2.589 55 A HA 0.552 4.870 4.320 -0.003 0.000 0.296 55 A C -1.472 176.168 177.584 0.093 0.000 1.062 55 A CA -0.900 51.191 52.037 0.089 0.000 0.686 55 A CB 1.443 20.470 19.000 0.045 0.000 1.282 55 A HN 0.600 nan 8.150 nan 0.000 0.404 56 K N 1.255 121.695 120.400 0.067 0.000 2.358 56 K HA 0.535 4.853 4.320 -0.003 0.000 0.260 56 K C -1.028 175.606 176.600 0.057 0.000 0.956 56 K CA -0.641 55.680 56.287 0.057 0.000 0.834 56 K CB 2.189 34.711 32.500 0.038 0.000 1.102 56 K HN 0.420 nan 8.250 nan 0.000 0.431 57 V N 4.152 124.097 119.914 0.051 0.000 2.439 57 V HA -0.005 4.113 4.120 -0.003 0.000 0.271 57 V C 0.218 176.357 176.094 0.074 0.000 1.040 57 V CA -0.226 62.103 62.300 0.048 0.000 1.002 57 V CB 0.163 32.001 31.823 0.025 0.000 1.000 57 V HN 0.714 nan 8.190 nan 0.000 0.477 58 H N 6.628 125.688 119.070 -0.017 0.000 2.641 58 H HA 0.446 5.002 4.556 -0.001 0.000 0.295 58 H C -1.335 173.980 175.328 -0.022 0.000 1.070 58 H CA -0.991 55.044 56.048 -0.022 0.000 1.257 58 H CB 1.085 30.837 29.762 -0.018 0.000 1.393 58 H HN 0.465 nan 8.280 nan 0.000 0.464 59 L N 6.261 127.280 121.223 -0.341 0.000 2.265 59 L HA 0.217 4.555 4.340 -0.003 0.000 0.289 59 L C -0.155 176.470 176.870 -0.408 0.000 1.033 59 L CA -0.680 53.975 54.840 -0.308 0.000 0.814 59 L CB 1.376 43.345 42.059 -0.151 0.000 1.203 59 L HN 0.309 nan 8.230 nan 0.000 0.423 60 V N 2.817 122.503 119.914 -0.380 0.000 2.364 60 V HA 0.829 4.947 4.120 -0.003 0.000 0.272 60 V C 0.325 176.338 176.094 -0.134 0.000 1.036 60 V CA -0.369 61.787 62.300 -0.241 0.000 0.880 60 V CB 0.908 32.624 31.823 -0.179 0.000 0.991 60 V HN 0.870 nan 8.190 nan 0.000 0.460 61 A N 5.939 128.705 122.820 -0.091 0.000 2.427 61 A HA 0.840 5.158 4.320 -0.003 0.000 0.298 61 A C -0.913 176.656 177.584 -0.025 0.000 1.036 61 A CA -0.546 51.455 52.037 -0.060 0.000 0.701 61 A CB 1.138 20.103 19.000 -0.058 0.000 1.250 61 A HN 0.727 nan 8.150 nan 0.000 0.412 62 I N 2.139 122.701 120.570 -0.014 0.000 2.396 62 I HA 0.212 4.381 4.170 -0.003 0.000 0.292 62 I C 0.055 176.190 176.117 0.029 0.000 0.999 62 I CA -0.345 60.959 61.300 0.007 0.000 1.310 62 I CB 1.475 39.477 38.000 0.003 0.000 1.404 62 I HN 0.854 nan 8.210 nan 0.000 0.496 63 D N 5.717 126.144 120.400 0.046 0.000 2.414 63 D HA 0.002 4.641 4.640 -0.003 0.000 0.242 63 D C 0.791 177.128 176.300 0.061 0.000 1.129 63 D CA -0.288 53.757 54.000 0.075 0.000 0.885 63 D CB 0.849 41.711 40.800 0.104 0.000 1.198 63 D HN 0.499 nan 8.370 nan 0.000 0.437 64 I N -1.121 119.464 120.570 0.024 0.000 3.444 64 I HA 0.129 4.297 4.170 -0.003 0.000 0.287 64 I C 0.408 176.326 176.117 -0.332 0.000 1.302 64 I CA 0.448 61.668 61.300 -0.134 0.000 1.368 64 I CB -0.553 37.326 38.000 -0.202 0.000 1.048 64 I HN 0.284 nan 8.210 nan 0.000 0.487 65 F N 0.971 120.930 119.950 0.015 0.000 2.376 65 F HA 0.099 4.626 4.527 0.001 0.000 0.234 65 F C 2.765 178.567 175.800 0.003 0.000 1.010 65 F CA 1.020 59.022 58.000 0.003 0.000 1.100 65 F CB -0.878 38.119 39.000 -0.005 0.000 1.360 65 F HN 0.007 nan 8.300 nan 0.000 0.649 66 T N -1.968 112.731 114.554 0.241 0.000 2.746 66 T HA 0.205 4.554 4.350 -0.003 0.000 0.267 66 T C 1.756 176.503 174.700 0.079 0.000 1.039 66 T CA 1.661 63.833 62.100 0.120 0.000 1.142 66 T CB -0.556 68.360 68.868 0.081 0.000 0.866 66 T HN 0.716 nan 8.240 nan 0.000 0.444 67 G N 1.204 110.050 108.800 0.076 0.000 2.792 67 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.201 67 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.201 67 G C 0.150 175.074 174.900 0.039 0.000 1.322 67 G CA 0.132 45.259 45.100 0.046 0.000 0.910 67 G HN 0.757 nan 8.290 nan 0.000 0.535 68 K N 2.133 122.555 120.400 0.037 0.000 3.908 68 K HA -0.168 4.151 4.320 -0.003 0.000 0.279 68 K C 0.638 177.253 176.600 0.025 0.000 0.889 68 K CA 1.199 57.503 56.287 0.029 0.000 0.974 68 K CB -0.649 31.869 32.500 0.030 0.000 1.646 68 K HN 0.775 nan 8.250 nan 0.000 0.435 69 K N 4.436 124.847 120.400 0.017 0.000 2.491 69 K HA -0.037 4.282 4.320 -0.003 0.000 0.279 69 K C -0.423 176.183 176.600 0.010 0.000 1.026 69 K CA 0.218 56.511 56.287 0.010 0.000 1.070 69 K CB 0.281 32.785 32.500 0.007 0.000 0.887 69 K HN 0.498 nan 8.250 nan 0.000 0.481 70 L N 3.991 125.216 121.223 0.003 0.000 2.334 70 L HA 0.416 4.755 4.340 -0.003 0.000 0.273 70 L C 0.041 176.900 176.870 -0.018 0.000 1.013 70 L CA -0.860 53.981 54.840 0.001 0.000 0.816 70 L CB 1.890 43.952 42.059 0.005 0.000 1.278 70 L HN 0.744 nan 8.230 nan 0.000 0.431 71 E N 0.869 121.066 120.200 -0.005 0.000 2.281 71 E HA 0.521 4.869 4.350 -0.003 0.000 0.262 71 E C -1.573 175.022 176.600 -0.009 0.000 0.933 71 E CA -0.755 55.638 56.400 -0.012 0.000 0.809 71 E CB 2.696 32.448 29.700 0.086 0.000 1.242 71 E HN 0.407 nan 8.360 nan 0.000 0.418 72 D N 0.804 121.193 120.400 -0.017 0.000 2.886 72 D HA 0.262 4.900 4.640 -0.003 0.000 0.216 72 D C -2.058 174.272 176.300 0.050 0.000 1.256 72 D CA -0.578 53.420 54.000 -0.002 0.000 0.844 72 D CB 1.330 42.105 40.800 -0.042 0.000 1.669 72 D HN 0.110 nan 8.370 nan 0.000 0.513 73 L N 2.744 123.988 121.223 0.035 0.000 2.372 73 L HA 0.669 5.007 4.340 -0.003 0.000 0.273 73 L C -1.117 175.716 176.870 -0.062 0.000 0.989 73 L CA -0.226 54.637 54.840 0.038 0.000 0.841 73 L CB 0.691 42.774 42.059 0.040 0.000 1.225 73 L HN 0.440 nan 8.230 nan 0.000 0.414 74 S N 5.564 121.212 115.700 -0.086 0.000 2.570 74 S HA 0.711 5.179 4.470 -0.003 0.000 0.286 74 S C -2.642 171.926 174.600 -0.053 0.000 1.099 74 S CA -1.066 57.018 58.200 -0.193 0.000 0.913 74 S CB 2.328 65.269 63.200 -0.432 0.000 1.085 74 S HN 0.420 nan 8.310 nan 0.000 0.480 75 P HA -0.019 nan 4.420 nan 0.000 0.264 75 P C 0.602 177.972 177.300 0.116 0.000 1.173 75 P CA 0.380 63.542 63.100 0.103 0.000 0.761 75 P CB 0.208 32.011 31.700 0.172 0.000 0.794 76 S N 1.627 117.389 115.700 0.104 0.000 2.382 76 S HA -0.193 4.275 4.470 -0.003 0.000 0.228 76 S C 1.766 176.414 174.600 0.081 0.000 1.027 76 S CA 1.958 60.202 58.200 0.074 0.000 0.991 76 S CB -1.787 61.441 63.200 0.046 0.000 0.823 76 S HN 0.657 nan 8.310 nan 0.000 0.469 77 T N -0.252 114.357 114.554 0.090 0.000 2.746 77 T HA -0.133 4.215 4.350 -0.003 0.000 0.267 77 T C 0.877 175.635 174.700 0.098 0.000 1.039 77 T CA 1.038 63.180 62.100 0.071 0.000 1.142 77 T CB -1.259 67.647 68.868 0.064 0.000 0.866 77 T HN 0.629 nan 8.240 nan 0.000 0.444 78 H N 2.843 121.934 119.070 0.034 0.000 3.181 78 H HA 0.015 4.569 4.556 -0.004 0.000 0.316 78 H C -0.538 174.800 175.328 0.016 0.000 0.995 78 H CA 0.647 56.711 56.048 0.027 0.000 1.332 78 H CB 0.095 29.873 29.762 0.027 0.000 1.245 78 H HN 0.253 nan 8.280 nan 0.000 0.592 79 N N 5.393 123.944 118.700 -0.250 0.000 2.437 79 N HA 0.166 4.904 4.740 -0.003 0.000 0.259 79 N C -0.716 174.815 175.510 0.035 0.000 0.983 79 N CA -0.521 52.487 53.050 -0.071 0.000 0.937 79 N CB 1.036 39.458 38.487 -0.108 0.000 1.122 79 N HN 0.416 nan 8.380 nan 0.000 0.499 80 M N 0.690 120.368 119.600 0.130 0.000 2.318 80 M HA 0.274 4.752 4.480 -0.003 0.000 0.347 80 M C 0.536 176.841 176.300 0.009 0.000 1.175 80 M CA -0.476 54.891 55.300 0.111 0.000 1.075 80 M CB 0.873 33.527 32.600 0.090 0.000 1.614 80 M HN 0.314 nan 8.290 nan 0.000 0.456 81 E N 1.580 121.780 120.200 0.000 0.000 2.316 81 E HA 0.315 4.664 4.350 -0.003 0.000 0.275 81 E C -0.929 175.601 176.600 -0.117 0.000 1.029 81 E CA -0.213 56.158 56.400 -0.048 0.000 0.871 81 E CB 1.293 30.986 29.700 -0.011 0.000 1.022 81 E HN 0.307 nan 8.360 nan 0.000 0.418 82 V N 6.251 125.999 119.914 -0.278 0.000 2.417 82 V HA 0.298 4.416 4.120 -0.003 0.000 0.291 82 V C -2.096 173.745 176.094 -0.423 0.000 1.024 82 V CA -1.873 60.157 62.300 -0.450 0.000 0.861 82 V CB 1.648 32.946 31.823 -0.876 0.000 0.985 82 V HN 0.591 nan 8.190 nan 0.000 0.436 83 P HA 0.356 nan 4.420 nan 0.000 0.282 83 P C -0.581 176.782 177.300 0.105 0.000 1.259 83 P CA -0.316 62.783 63.100 -0.000 0.000 0.826 83 P CB 1.634 33.342 31.700 0.014 0.000 1.064 84 V N -0.320 119.689 119.914 0.158 0.000 2.785 84 V HA 0.531 4.650 4.120 -0.003 0.000 0.300 84 V C -0.176 175.874 176.094 -0.073 0.000 1.062 84 V CA -0.578 61.795 62.300 0.122 0.000 1.029 84 V CB 1.257 33.145 31.823 0.108 0.000 1.024 84 V HN 0.247 nan 8.190 nan 0.000 0.477 85 V N 3.922 123.725 119.914 -0.184 0.000 2.447 85 V HA 0.408 4.526 4.120 -0.003 0.000 0.292 85 V C -0.047 175.935 176.094 -0.186 0.000 1.021 85 V CA -0.729 61.389 62.300 -0.303 0.000 0.850 85 V CB 1.364 32.757 31.823 -0.717 0.000 1.005 85 V HN 0.995 nan 8.190 nan 0.000 0.426 86 K N 4.552 124.884 120.400 -0.114 0.000 2.258 86 K HA 0.574 4.893 4.320 -0.003 0.000 0.284 86 K C -0.249 176.299 176.600 -0.087 0.000 1.051 86 K CA -0.370 55.873 56.287 -0.074 0.000 0.923 86 K CB 1.218 33.701 32.500 -0.030 0.000 1.046 86 K HN 0.479 nan 8.250 nan 0.000 0.474 87 R N 2.594 123.043 120.500 -0.085 0.000 2.246 87 R HA 0.205 4.543 4.340 -0.003 0.000 0.332 87 R C -0.987 175.255 176.300 -0.096 0.000 0.974 87 R CA -0.495 55.557 56.100 -0.080 0.000 0.837 87 R CB 0.715 30.974 30.300 -0.069 0.000 1.145 87 R HN 0.643 nan 8.270 nan 0.000 0.467 88 N N 1.969 120.602 118.700 -0.113 0.000 2.399 88 N HA 0.100 4.839 4.740 -0.003 0.000 0.280 88 N C -1.183 174.148 175.510 -0.300 0.000 1.008 88 N CA -0.875 52.016 53.050 -0.265 0.000 0.894 88 N CB 1.602 39.895 38.487 -0.322 0.000 1.273 88 N HN 0.406 nan 8.380 nan 0.000 0.486 89 E N 2.756 122.767 120.200 -0.316 0.000 1.998 89 E HA 0.100 4.448 4.350 -0.003 0.000 0.257 89 E C -0.936 175.542 176.600 -0.204 0.000 1.038 89 E CA -0.361 55.931 56.400 -0.180 0.000 0.869 89 E CB -0.104 29.544 29.700 -0.088 0.000 1.135 89 E HN 0.540 nan 8.360 nan 0.000 0.430 90 Y N 0.883 121.188 120.300 0.009 0.000 2.301 90 Y HA 0.145 4.694 4.550 -0.001 0.000 0.325 90 Y C 1.181 177.085 175.900 0.008 0.000 1.203 90 Y CA -0.726 57.380 58.100 0.009 0.000 1.255 90 Y CB 1.240 39.706 38.460 0.010 0.000 1.232 90 Y HN 0.367 nan 8.280 nan 0.000 0.501 91 Q N 2.774 122.683 119.800 0.182 0.000 2.304 91 Q HA 0.285 4.623 4.340 -0.003 0.000 0.260 91 Q C -0.957 175.097 176.000 0.090 0.000 0.965 91 Q CA -0.436 55.425 55.803 0.096 0.000 0.898 91 Q CB 0.611 29.390 28.738 0.069 0.000 1.196 91 Q HN 0.643 nan 8.270 nan 0.000 0.402 92 L N 4.373 125.635 121.223 0.064 0.000 2.467 92 L HA 0.038 4.376 4.340 -0.003 0.000 0.270 92 L C 0.744 177.677 176.870 0.105 0.000 1.205 92 L CA 0.205 55.096 54.840 0.085 0.000 0.828 92 L CB 0.435 42.549 42.059 0.093 0.000 1.101 92 L HN 0.816 nan 8.230 nan 0.000 0.479 93 L N 0.198 121.504 121.223 0.138 0.000 2.862 93 L HA 0.373 4.711 4.340 -0.003 0.000 0.169 93 L C -0.267 176.765 176.870 0.270 0.000 1.164 93 L CA 0.238 55.160 54.840 0.137 0.000 0.858 93 L CB 1.085 43.191 42.059 0.079 0.000 1.329 93 L HN 0.729 nan 8.230 nan 0.000 0.514 94 D N -2.286 118.261 120.400 0.245 0.000 2.583 94 D HA 0.337 4.975 4.640 -0.003 0.000 0.248 94 D C 0.555 176.860 176.300 0.009 0.000 1.209 94 D CA -0.503 53.677 54.000 0.301 0.000 0.848 94 D CB 1.445 42.355 40.800 0.184 0.000 1.431 94 D HN 0.132 nan 8.370 nan 0.000 0.436 95 I N 0.021 120.477 120.570 -0.191 0.000 2.186 95 I HA 0.043 4.211 4.170 -0.003 0.000 0.228 95 I C 1.672 177.701 176.117 -0.146 0.000 1.062 95 I CA 0.481 61.628 61.300 -0.255 0.000 1.347 95 I CB -0.224 37.536 38.000 -0.400 0.000 1.122 95 I HN 0.478 nan 8.210 nan 0.000 0.402 96 D N -1.004 119.255 120.400 -0.236 0.000 2.369 96 D HA -0.025 4.614 4.640 -0.003 0.000 0.231 96 D C 0.334 176.493 176.300 -0.234 0.000 0.967 96 D CA 0.616 54.500 54.000 -0.192 0.000 0.905 96 D CB 0.416 41.142 40.800 -0.124 0.000 1.044 96 D HN 0.278 nan 8.370 nan 0.000 0.487 97 D N -1.505 118.691 120.400 -0.340 0.000 6.122 97 D HA -0.107 4.532 4.640 -0.003 0.000 0.318 97 D C 0.178 175.720 176.300 -1.263 0.000 2.527 97 D CA 2.422 56.082 54.000 -0.566 0.000 1.441 97 D CB -1.034 39.556 40.800 -0.349 0.000 1.140 97 D HN 0.544 nan 8.370 nan 0.000 1.272 98 G N -0.187 107.305 108.800 -2.180 0.000 2.473 98 G HA2 0.087 4.045 3.960 -0.003 0.000 0.289 98 G HA3 0.087 4.045 3.960 -0.003 0.000 0.289 98 G C -0.334 174.431 174.900 -0.224 0.000 1.084 98 G CA 0.368 44.992 45.100 -0.795 0.000 1.215 98 G HN 0.878 nan 8.290 nan 0.000 0.527 99 F N 0.978 120.903 119.950 -0.043 0.000 3.717 99 F HA 0.372 4.898 4.527 -0.002 0.000 0.392 99 F C 0.264 176.036 175.800 -0.047 0.000 1.121 99 F CA -0.686 57.284 58.000 -0.050 0.000 1.511 99 F CB 0.163 39.139 39.000 -0.040 0.000 2.135 99 F HN 0.350 nan 8.300 nan 0.000 0.817 100 L N 1.175 122.521 121.223 0.204 0.000 1.270 100 L HA -0.062 4.277 4.340 -0.003 0.000 0.127 100 L C 0.789 177.694 176.870 0.059 0.000 1.395 100 L CA 1.426 56.346 54.840 0.134 0.000 1.244 100 L CB -0.532 41.563 42.059 0.061 0.000 2.440 100 L HN 0.410 nan 8.230 nan 0.000 0.465 101 S N -0.704 115.024 115.700 0.046 0.000 2.780 101 S HA 0.375 4.843 4.470 -0.003 0.000 0.248 101 S C 0.834 175.427 174.600 -0.011 0.000 1.036 101 S CA -0.375 57.845 58.200 0.034 0.000 1.061 101 S CB 0.694 63.915 63.200 0.035 0.000 1.037 101 S HN 0.273 nan 8.310 nan 0.000 0.584 102 L N 1.438 122.638 121.223 -0.039 0.000 2.557 102 L HA 0.421 4.760 4.340 -0.003 0.000 0.153 102 L C 1.206 178.081 176.870 0.008 0.000 1.415 102 L CA 0.166 55.006 54.840 0.001 0.000 2.707 102 L CB -0.184 41.874 42.059 -0.002 0.000 2.796 102 L HN 0.450 nan 8.230 nan 0.000 0.799 103 M N -2.351 117.263 119.600 0.024 0.000 2.708 103 M HA 0.520 4.999 4.480 -0.003 0.000 0.280 103 M C -1.304 175.024 176.300 0.046 0.000 1.095 103 M CA -0.863 54.445 55.300 0.013 0.000 0.822 103 M CB 1.607 34.227 32.600 0.033 0.000 1.698 103 M HN 0.252 nan 8.290 nan 0.000 0.475 104 N N -0.868 117.890 118.700 0.097 0.000 3.512 104 N HA 0.547 5.285 4.740 -0.003 0.000 0.360 104 N C 0.311 175.940 175.510 0.200 0.000 1.593 104 N CA -0.720 52.488 53.050 0.264 0.000 0.672 104 N CB 0.303 38.916 38.487 0.209 0.000 2.105 104 N HN 0.649 nan 8.380 nan 0.000 0.645 105 M N -0.302 119.410 119.600 0.187 0.000 2.136 105 M HA 0.021 4.500 4.480 -0.003 0.000 0.249 105 M C 0.213 176.550 176.300 0.060 0.000 1.146 105 M CA 1.256 56.609 55.300 0.090 0.000 1.108 105 M CB -0.568 32.063 32.600 0.052 0.000 1.199 105 M HN 0.489 nan 8.290 nan 0.000 0.439 106 D N -0.692 119.739 120.400 0.051 0.000 4.259 106 D HA -0.191 4.447 4.640 -0.003 0.000 0.150 106 D C 0.613 176.944 176.300 0.051 0.000 0.731 106 D CA 2.011 56.045 54.000 0.058 0.000 1.138 106 D CB -1.242 39.607 40.800 0.081 0.000 0.540 106 D HN 0.561 nan 8.370 nan 0.000 0.507 107 G N -0.885 107.953 108.800 0.063 0.000 3.345 107 G HA2 0.393 4.351 3.960 -0.003 0.000 0.202 107 G HA3 0.393 4.351 3.960 -0.003 0.000 0.202 107 G C 0.359 175.266 174.900 0.013 0.000 1.740 107 G CA 1.070 46.193 45.100 0.039 0.000 0.806 107 G HN 0.468 nan 8.290 nan 0.000 0.718 108 D N -1.347 119.045 120.400 -0.013 0.000 2.525 108 D HA 0.332 4.971 4.640 -0.003 0.000 0.248 108 D C -0.049 176.229 176.300 -0.037 0.000 1.000 108 D CA 0.681 54.666 54.000 -0.024 0.000 0.923 108 D CB 1.026 41.813 40.800 -0.023 0.000 1.101 108 D HN 0.303 nan 8.370 nan 0.000 0.493 109 T N 0.140 114.653 114.554 -0.068 0.000 3.478 109 T HA 0.105 4.453 4.350 -0.003 0.000 0.436 109 T C -1.269 173.313 174.700 -0.197 0.000 1.554 109 T CA -0.936 61.091 62.100 -0.122 0.000 1.084 109 T CB 1.299 70.087 68.868 -0.132 0.000 1.531 109 T HN -0.192 nan 8.240 nan 0.000 0.452 110 K N 1.588 121.876 120.400 -0.187 0.000 2.720 110 K HA 0.544 4.862 4.320 -0.003 0.000 0.281 110 K C 0.761 177.323 176.600 -0.062 0.000 1.019 110 K CA -0.677 55.529 56.287 -0.134 0.000 1.088 110 K CB 0.859 33.276 32.500 -0.138 0.000 1.449 110 K HN 0.620 nan 8.250 nan 0.000 0.542 111 D N 0.076 120.452 120.400 -0.040 0.000 2.461 111 D HA -0.028 4.611 4.640 -0.003 0.000 0.266 111 D C -0.114 176.191 176.300 0.009 0.000 1.085 111 D CA 0.272 54.266 54.000 -0.010 0.000 0.887 111 D CB 0.506 41.300 40.800 -0.010 0.000 1.309 111 D HN 0.608 nan 8.370 nan 0.000 0.498 112 D N -0.291 120.104 120.400 -0.008 0.000 2.348 112 D HA 0.281 4.919 4.640 -0.003 0.000 0.272 112 D C 0.292 176.590 176.300 -0.004 0.000 1.237 112 D CA -0.321 53.678 54.000 -0.002 0.000 1.042 112 D CB 0.492 41.282 40.800 -0.016 0.000 1.117 112 D HN -0.091 nan 8.370 nan 0.000 0.548 113 V N -1.621 118.278 119.914 -0.025 0.000 3.627 113 V HA -0.186 3.932 4.120 -0.003 0.000 0.518 113 V C 0.387 176.395 176.094 -0.142 0.000 0.682 113 V CA 0.905 63.170 62.300 -0.058 0.000 2.073 113 V CB -1.337 30.467 31.823 -0.032 0.000 2.489 113 V HN 1.126 nan 8.190 nan 0.000 0.513 114 K N 1.184 121.397 120.400 -0.313 0.000 2.590 114 K HA 0.660 4.978 4.320 -0.003 0.000 0.218 114 K C 0.585 176.674 176.600 -0.852 0.000 1.536 114 K CA 0.282 56.051 56.287 -0.863 0.000 1.013 114 K CB 1.249 33.268 32.500 -0.801 0.000 1.265 114 K HN 1.712 nan 8.250 nan 0.000 0.603 115 A N 3.303 125.899 122.820 -0.373 0.000 2.666 115 A HA 0.309 4.627 4.320 -0.003 0.000 0.301 115 A C -1.708 175.804 177.584 -0.119 0.000 1.470 115 A CA -1.259 50.648 52.037 -0.217 0.000 1.159 115 A CB -0.240 18.710 19.000 -0.083 0.000 1.116 115 A HN 0.089 nan 8.150 nan 0.000 0.548 116 P HA -0.266 nan 4.420 nan 0.000 0.212 116 P C 0.757 178.056 177.300 -0.002 0.000 1.128 116 P CA 1.954 65.046 63.100 -0.014 0.000 0.961 116 P CB 0.144 31.848 31.700 0.006 0.000 0.782 117 E N -3.353 116.833 120.200 -0.023 0.000 2.759 117 E HA -0.127 4.221 4.350 -0.003 0.000 0.326 117 E C 0.696 177.303 176.600 0.012 0.000 1.368 117 E CA 1.731 58.130 56.400 -0.001 0.000 1.249 117 E CB -2.112 27.596 29.700 0.013 0.000 1.809 117 E HN 0.599 nan 8.360 nan 0.000 0.564 118 G N 1.202 110.012 108.800 0.017 0.000 2.617 118 G HA2 0.124 4.082 3.960 -0.003 0.000 0.686 118 G HA3 0.124 4.082 3.960 -0.003 0.000 0.686 118 G C 0.206 175.118 174.900 0.021 0.000 1.214 118 G CA 1.184 46.296 45.100 0.021 0.000 0.796 118 G HN 0.759 nan 8.290 nan 0.000 0.654 119 E N -1.249 118.961 120.200 0.017 0.000 3.466 119 E HA -0.347 4.002 4.350 -0.003 0.000 0.425 119 E C 2.137 178.744 176.600 0.011 0.000 1.529 119 E CA 1.745 58.149 56.400 0.007 0.000 1.326 119 E CB -1.177 28.523 29.700 0.000 0.000 1.408 119 E HN 0.805 nan 8.360 nan 0.000 0.411 120 L N 0.512 121.743 121.223 0.014 0.000 2.137 120 L HA -0.232 4.106 4.340 -0.003 0.000 0.213 120 L C 2.414 179.334 176.870 0.083 0.000 1.085 120 L CA 1.998 56.862 54.840 0.041 0.000 0.760 120 L CB -0.975 41.114 42.059 0.049 0.000 0.893 120 L HN 0.642 nan 8.230 nan 0.000 0.434 121 G N -0.912 107.924 108.800 0.060 0.000 2.469 121 G HA2 -0.324 3.634 3.960 -0.003 0.000 0.220 121 G HA3 -0.324 3.634 3.960 -0.003 0.000 0.220 121 G C 1.097 176.051 174.900 0.091 0.000 1.136 121 G CA 1.322 46.463 45.100 0.067 0.000 0.759 121 G HN 0.364 nan 8.290 nan 0.000 0.562 122 D N -1.043 119.406 120.400 0.082 0.000 2.628 122 D HA 0.051 4.689 4.640 -0.003 0.000 0.258 122 D C 2.490 178.852 176.300 0.103 0.000 1.165 122 D CA 1.198 55.243 54.000 0.074 0.000 0.991 122 D CB -0.297 40.530 40.800 0.045 0.000 1.104 122 D HN 0.137 nan 8.370 nan 0.000 0.438 123 S N 0.152 115.901 115.700 0.081 0.000 2.337 123 S HA -0.380 4.088 4.470 -0.003 0.000 0.399 123 S C 1.924 176.745 174.600 0.368 0.000 1.134 123 S CA 2.464 60.724 58.200 0.100 0.000 2.090 123 S CB -1.226 61.956 63.200 -0.029 0.000 1.665 123 S HN 0.296 nan 8.310 nan 0.000 0.502 124 L N 1.414 122.875 121.223 0.397 0.000 1.989 124 L HA -0.081 4.257 4.340 -0.003 0.000 0.211 124 L C 2.826 179.850 176.870 0.256 0.000 1.071 124 L CA 2.768 57.882 54.840 0.457 0.000 0.749 124 L CB -0.890 41.324 42.059 0.258 0.000 0.890 124 L HN 0.634 nan 8.230 nan 0.000 0.431 125 Q N -1.620 118.271 119.800 0.152 0.000 2.226 125 Q HA -0.188 4.150 4.340 -0.003 0.000 0.204 125 Q C 1.987 178.106 176.000 0.199 0.000 0.975 125 Q CA 2.044 57.903 55.803 0.093 0.000 0.866 125 Q CB -0.083 28.687 28.738 0.053 0.000 0.915 125 Q HN 0.451 nan 8.270 nan 0.000 0.440 126 T N -1.036 113.645 114.554 0.212 0.000 3.069 126 T HA 0.437 4.786 4.350 -0.003 0.000 0.252 126 T C 0.826 175.655 174.700 0.215 0.000 1.053 126 T CA 0.478 62.690 62.100 0.186 0.000 0.964 126 T CB -0.298 68.646 68.868 0.127 0.000 1.005 126 T HN 0.463 nan 8.240 nan 0.000 0.532 127 A N 1.382 124.393 122.820 0.319 0.000 5.275 127 A HA -0.262 4.057 4.320 -0.003 0.000 0.375 127 A C 1.121 178.835 177.584 0.215 0.000 1.552 127 A CA 2.498 54.722 52.037 0.312 0.000 0.785 127 A CB -1.473 17.730 19.000 0.338 0.000 1.536 127 A HN 0.763 nan 8.150 nan 0.000 0.439 128 F N -1.752 118.223 119.950 0.041 0.000 1.835 128 F HA 0.244 4.769 4.527 -0.003 0.000 0.231 128 F C 1.323 177.126 175.800 0.006 0.000 1.216 128 F CA 1.154 59.155 58.000 0.002 0.000 1.310 128 F CB -0.473 38.528 39.000 0.003 0.000 1.827 128 F HN 0.409 nan 8.300 nan 0.000 0.352 129 D N 1.477 122.086 120.400 0.348 0.000 4.765 129 D HA -0.281 4.357 4.640 -0.003 0.000 0.194 129 D C 1.575 177.919 176.300 0.074 0.000 1.446 129 D CA 2.108 56.224 54.000 0.194 0.000 0.948 129 D CB -0.251 40.687 40.800 0.229 0.000 0.836 129 D HN 0.645 nan 8.370 nan 0.000 0.583 130 E N -1.063 119.170 120.200 0.055 0.000 2.065 130 E HA 0.266 4.614 4.350 -0.003 0.000 0.191 130 E C 1.610 178.193 176.600 -0.028 0.000 0.960 130 E CA 0.808 57.224 56.400 0.026 0.000 0.824 130 E CB 0.448 30.178 29.700 0.050 0.000 0.793 130 E HN 0.309 nan 8.360 nan 0.000 0.459 131 G N 0.086 108.843 108.800 -0.071 0.000 2.693 131 G HA2 0.002 3.960 3.960 -0.003 0.000 0.119 131 G HA3 0.002 3.960 3.960 -0.003 0.000 0.119 131 G C -1.023 173.775 174.900 -0.170 0.000 1.063 131 G CA -0.588 44.439 45.100 -0.121 0.000 1.405 131 G HN 0.014 nan 8.290 nan 0.000 0.626 132 K N 2.645 122.989 120.400 -0.095 0.000 2.433 132 K HA -0.129 4.189 4.320 -0.003 0.000 0.247 132 K C -0.284 176.236 176.600 -0.133 0.000 1.047 132 K CA 0.946 57.184 56.287 -0.082 0.000 1.122 132 K CB -0.274 32.214 32.500 -0.021 0.000 0.719 132 K HN 0.621 nan 8.250 nan 0.000 0.443 133 D N 4.523 124.861 120.400 -0.103 0.000 2.343 133 D HA 0.204 4.842 4.640 -0.003 0.000 0.255 133 D C 0.086 176.342 176.300 -0.073 0.000 1.187 133 D CA -0.186 53.759 54.000 -0.092 0.000 0.875 133 D CB 0.435 41.198 40.800 -0.061 0.000 1.136 133 D HN 0.263 nan 8.370 nan 0.000 0.469 134 L N 1.042 122.211 121.223 -0.089 0.000 2.330 134 L HA 0.453 4.792 4.340 -0.003 0.000 0.271 134 L C 0.197 177.024 176.870 -0.073 0.000 1.013 134 L CA -1.183 53.572 54.840 -0.142 0.000 0.816 134 L CB 1.846 43.681 42.059 -0.373 0.000 1.287 134 L HN 0.304 nan 8.230 nan 0.000 0.435 135 M N 2.592 122.164 119.600 -0.046 0.000 2.129 135 M HA 0.501 4.979 4.480 -0.003 0.000 0.348 135 M C -1.520 174.797 176.300 0.028 0.000 1.116 135 M CA -0.164 55.142 55.300 0.009 0.000 1.022 135 M CB 1.180 33.796 32.600 0.027 0.000 1.599 135 M HN 0.282 nan 8.290 nan 0.000 0.449 136 V N 5.088 125.031 119.914 0.049 0.000 2.376 136 V HA 0.418 4.536 4.120 -0.003 0.000 0.287 136 V C -0.089 176.059 176.094 0.090 0.000 1.015 136 V CA -0.612 61.734 62.300 0.076 0.000 0.834 136 V CB 1.870 33.731 31.823 0.064 0.000 1.001 136 V HN 0.939 nan 8.190 nan 0.000 0.428 137 T N 3.914 118.508 114.554 0.068 0.000 2.907 137 T HA 0.674 5.023 4.350 -0.003 0.000 0.298 137 T C -0.400 174.337 174.700 0.062 0.000 1.017 137 T CA -0.304 61.819 62.100 0.040 0.000 1.118 137 T CB 0.951 69.825 68.868 0.010 0.000 0.948 137 T HN 0.619 nan 8.240 nan 0.000 0.531 138 I N 0.361 120.974 120.570 0.072 0.000 2.608 138 I HA 0.712 4.881 4.170 -0.003 0.000 0.295 138 I C -0.618 175.517 176.117 0.030 0.000 1.049 138 I CA -1.629 59.719 61.300 0.080 0.000 1.063 138 I CB 1.684 39.773 38.000 0.148 0.000 1.248 138 I HN 0.764 nan 8.210 nan 0.000 0.424 139 I N 2.509 123.073 120.570 -0.010 0.000 2.525 139 I HA 0.723 4.891 4.170 -0.003 0.000 0.301 139 I C -0.087 176.014 176.117 -0.026 0.000 0.992 139 I CA -0.781 60.465 61.300 -0.090 0.000 1.162 139 I CB 1.886 39.741 38.000 -0.242 0.000 1.332 139 I HN 0.761 nan 8.210 nan 0.000 0.458 140 S N 3.351 119.024 115.700 -0.045 0.000 2.594 140 S HA 0.771 5.239 4.470 -0.003 0.000 0.322 140 S C -0.361 174.262 174.600 0.038 0.000 1.085 140 S CA -0.674 57.549 58.200 0.038 0.000 1.116 140 S CB 1.323 64.536 63.200 0.022 0.000 0.979 140 S HN 0.891 nan 8.310 nan 0.000 0.465 141 A N 4.756 127.689 122.820 0.187 0.000 2.322 141 A HA 0.683 5.001 4.320 -0.003 0.000 0.327 141 A C 0.756 178.421 177.584 0.136 0.000 1.394 141 A CA -0.800 51.357 52.037 0.200 0.000 0.921 141 A CB -0.442 18.872 19.000 0.524 0.000 1.153 141 A HN 1.096 nan 8.150 nan 0.000 0.523 142 M N 1.421 121.068 119.600 0.078 0.000 6.680 142 M HA -0.374 4.104 4.480 -0.003 0.000 0.277 142 M C 1.607 177.936 176.300 0.050 0.000 0.457 142 M CA 3.032 58.367 55.300 0.058 0.000 1.228 142 M CB -1.708 30.923 32.600 0.051 0.000 0.871 142 M HN 0.803 nan 8.290 nan 0.000 0.370 143 G N -1.054 107.772 108.800 0.044 0.000 2.850 143 G HA2 0.350 4.308 3.960 -0.003 0.000 0.207 143 G HA3 0.350 4.308 3.960 -0.003 0.000 0.207 143 G C -0.021 174.896 174.900 0.027 0.000 1.174 143 G CA 0.381 45.497 45.100 0.027 0.000 0.844 143 G HN 0.717 nan 8.290 nan 0.000 0.635 144 E N 1.499 121.699 120.200 -0.000 0.000 2.360 144 E HA 0.397 4.746 4.350 -0.003 0.000 0.269 144 E C 0.144 176.779 176.600 0.060 0.000 1.022 144 E CA -0.403 55.964 56.400 -0.055 0.000 0.887 144 E CB 0.757 30.338 29.700 -0.199 0.000 0.990 144 E HN 0.587 nan 8.360 nan 0.000 0.426 145 E N 1.660 121.906 120.200 0.076 0.000 2.428 145 E HA 0.792 5.140 4.350 -0.003 0.000 0.259 145 E C -1.002 175.779 176.600 0.301 0.000 0.930 145 E CA -1.503 55.053 56.400 0.260 0.000 0.823 145 E CB 1.507 31.292 29.700 0.141 0.000 1.403 145 E HN 0.765 nan 8.360 nan 0.000 0.415 146 A N -0.525 122.475 122.820 0.300 0.000 2.517 146 A HA 0.588 4.907 4.320 -0.003 0.000 0.296 146 A C -1.372 176.283 177.584 0.118 0.000 0.983 146 A CA -0.323 51.837 52.037 0.204 0.000 0.634 146 A CB 0.297 19.489 19.000 0.321 0.000 1.341 146 A HN 0.936 nan 8.150 nan 0.000 0.438 147 A N -0.417 122.445 122.820 0.070 0.000 2.296 147 A HA 0.804 5.123 4.320 -0.003 0.000 0.264 147 A C 0.758 178.369 177.584 0.045 0.000 1.097 147 A CA 0.478 52.549 52.037 0.056 0.000 0.811 147 A CB -0.214 18.814 19.000 0.048 0.000 1.072 147 A HN 1.835 nan 8.150 nan 0.000 0.495 148 I N -3.075 117.522 120.570 0.045 0.000 3.639 148 I HA 0.178 4.346 4.170 -0.003 0.000 0.265 148 I C 0.467 176.622 176.117 0.063 0.000 1.087 148 I CA -0.092 61.229 61.300 0.034 0.000 1.427 148 I CB -0.215 37.783 38.000 -0.004 0.000 1.824 148 I HN 0.321 nan 8.210 nan 0.000 0.391 149 S N 2.208 117.952 115.700 0.073 0.000 2.610 149 S HA 0.587 5.055 4.470 -0.003 0.000 0.273 149 S C -0.879 173.844 174.600 0.205 0.000 1.274 149 S CA -0.379 57.885 58.200 0.108 0.000 1.023 149 S CB 1.296 64.542 63.200 0.076 0.000 0.962 149 S HN 0.357 nan 8.310 nan 0.000 0.523 150 F N 1.890 121.856 119.950 0.027 0.000 2.557 150 F HA 0.711 5.236 4.527 -0.004 0.000 0.316 150 F C -0.637 175.185 175.800 0.036 0.000 1.141 150 F CA -0.745 57.279 58.000 0.040 0.000 0.922 150 F CB 1.059 40.085 39.000 0.044 0.000 1.194 150 F HN 0.623 nan 8.300 nan 0.000 0.443 151 K N 3.389 124.067 120.400 0.464 0.000 1.893 151 K HA 0.482 4.801 4.320 -0.003 0.000 0.252 151 K C -1.564 175.149 176.600 0.189 0.000 0.877 151 K CA -0.609 55.868 56.287 0.318 0.000 0.735 151 K CB 1.819 34.415 32.500 0.160 0.000 1.814 151 K HN 0.725 nan 8.250 nan 0.000 0.602 152 E N 0.272 120.542 120.200 0.116 0.000 2.356 152 E HA 0.521 4.869 4.350 -0.003 0.000 0.275 152 E C -1.432 175.192 176.600 0.040 0.000 0.904 152 E CA -1.074 55.369 56.400 0.072 0.000 0.757 152 E CB 1.873 31.625 29.700 0.087 0.000 1.232 152 E HN 0.618 nan 8.360 nan 0.000 0.442 153 A N 1.231 124.064 122.820 0.022 0.000 2.271 153 A HA 0.674 4.992 4.320 -0.003 0.000 0.288 153 A C 0.037 177.630 177.584 0.014 0.000 1.094 153 A CA -0.048 51.998 52.037 0.014 0.000 0.828 153 A CB 0.652 19.655 19.000 0.005 0.000 1.091 153 A HN 0.735 nan 8.150 nan 0.000 0.493 154 A N 1.365 124.192 122.820 0.011 0.000 3.218 154 A HA 0.431 4.749 4.320 -0.003 0.000 0.321 154 A C 0.460 178.047 177.584 0.005 0.000 1.012 154 A CA -0.470 51.573 52.037 0.009 0.000 0.948 154 A CB -0.210 18.796 19.000 0.010 0.000 1.050 154 A HN 0.751 nan 8.150 nan 0.000 0.492 155 R N -0.002 120.500 120.500 0.004 0.000 2.543 155 R HA 0.415 4.753 4.340 -0.003 0.000 0.277 155 R C 0.017 176.318 176.300 0.001 0.000 1.074 155 R CA 0.988 57.089 56.100 0.001 0.000 1.076 155 R CB 0.651 30.951 30.300 -0.001 0.000 0.993 155 R HN 0.454 nan 8.270 nan 0.000 0.459 156 T N 0.995 115.549 114.554 0.001 0.000 3.525 156 T HA 0.123 4.471 4.350 -0.003 0.000 0.286 156 T C -0.749 173.951 174.700 0.000 0.000 0.944 156 T CA -0.180 61.920 62.100 0.001 0.000 1.063 156 T CB 0.291 69.160 68.868 0.001 0.000 1.179 156 T HN 0.702 nan 8.240 nan 0.000 0.493 157 D N 0.000 120.400 120.400 0.000 0.000 6.856 157 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 157 D CA 0.000 54.000 54.000 0.000 0.000 0.868 157 D CB 0.000 40.800 40.800 0.000 0.000 0.688 157 D HN 0.000 nan 8.370 nan 0.000 0.683