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 3mbq_1_A DATA FIRST_RESID 8 DATA SEQUENCE APTLGIIRLE HAKGLDLPAY ETAGSAGMDL RAAVAEDRQI VLLPGRRTLV DATA SEQUENCE PTGLILEIPQ GYEVQIRPRS GLAFKNGITC LNTPGTIDSD YRGEVKVLLI DATA SEQUENCE NLGDDDFRIE RGMRIAQAVF APVIQPKIEE RAKIS 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 8 A HA 0.000 nan 4.320 nan 0.000 0.244 8 A C 0.000 177.537 177.584 -0.079 0.000 1.274 8 A CA 0.000 52.008 52.037 -0.049 0.000 0.836 8 A CB 0.000 18.947 19.000 -0.088 0.000 0.831 9 P HA 0.590 nan 4.420 nan 0.000 0.272 9 P C -0.599 176.543 177.300 -0.263 0.000 1.240 9 P CA 0.099 63.072 63.100 -0.211 0.000 0.791 9 P CB 0.587 31.994 31.700 -0.488 0.000 0.978 10 T N 1.557 115.988 114.554 -0.204 0.000 2.792 10 T HA 0.349 4.699 4.350 0.000 0.000 0.280 10 T C -0.397 174.195 174.700 -0.181 0.000 0.990 10 T CA -0.434 61.553 62.100 -0.188 0.000 0.960 10 T CB 0.894 69.704 68.868 -0.098 0.000 0.939 10 T HN 0.310 nan 8.240 nan 0.000 0.439 11 L N 4.025 125.099 121.223 -0.248 0.000 2.257 11 L HA 0.695 5.035 4.340 0.000 0.000 0.290 11 L C 0.514 177.347 176.870 -0.061 0.000 1.044 11 L CA -0.047 54.708 54.840 -0.142 0.000 0.810 11 L CB 0.356 42.272 42.059 -0.239 0.000 1.193 11 L HN 0.715 nan 8.230 nan 0.000 0.425 12 G N 6.398 115.194 108.800 -0.007 0.000 2.390 12 G HA2 0.536 4.496 3.960 0.000 0.000 0.270 12 G HA3 0.536 4.496 3.960 0.000 0.000 0.270 12 G C -0.626 174.278 174.900 0.005 0.000 1.211 12 G CA -0.479 44.619 45.100 -0.004 0.000 0.842 12 G HN 0.633 nan 8.290 nan 0.000 0.519 13 I N 2.199 122.765 120.570 -0.007 0.000 2.499 13 I HA 0.324 4.494 4.170 0.000 0.000 0.288 13 I C -0.612 175.496 176.117 -0.015 0.000 1.048 13 I CA -0.578 60.718 61.300 -0.007 0.000 1.062 13 I CB 2.226 40.217 38.000 -0.015 0.000 1.238 13 I HN 0.224 nan 8.210 nan 0.000 0.426 14 I N 5.882 126.442 120.570 -0.016 0.000 2.354 14 I HA 0.396 4.566 4.170 0.000 0.000 0.292 14 I C 0.103 176.196 176.117 -0.040 0.000 0.989 14 I CA -0.605 60.679 61.300 -0.026 0.000 1.188 14 I CB 1.365 39.350 38.000 -0.026 0.000 1.342 14 I HN 0.402 nan 8.210 nan 0.000 0.457 15 R N 6.515 126.986 120.500 -0.048 0.000 2.229 15 R HA 0.547 4.888 4.340 0.000 0.000 0.328 15 R C -0.648 175.598 176.300 -0.089 0.000 1.009 15 R CA -0.660 55.397 56.100 -0.072 0.000 0.864 15 R CB 1.123 31.386 30.300 -0.061 0.000 1.085 15 R HN 0.518 nan 8.270 nan 0.000 0.453 16 L N 1.484 122.618 121.223 -0.149 0.000 2.479 16 L HA 0.131 4.471 4.340 0.000 0.000 0.249 16 L C 1.968 178.739 176.870 -0.165 0.000 1.178 16 L CA -0.142 54.602 54.840 -0.160 0.000 0.811 16 L CB 0.485 42.402 42.059 -0.238 0.000 1.187 16 L HN 0.670 nan 8.230 nan 0.000 0.480 17 E N -0.087 120.069 120.200 -0.072 0.000 2.110 17 E HA -0.231 4.119 4.350 0.000 0.000 0.193 17 E C 1.763 178.365 176.600 0.003 0.000 0.988 17 E CA 1.196 57.589 56.400 -0.013 0.000 0.804 17 E CB 0.044 29.768 29.700 0.040 0.000 0.745 17 E HN 0.731 nan 8.360 nan 0.000 0.458 18 H N -1.444 117.627 119.070 0.002 0.000 2.563 18 H HA 0.162 4.718 4.556 0.001 0.000 0.272 18 H C 1.185 176.515 175.328 0.004 0.000 1.005 18 H CA 0.822 56.871 56.048 0.003 0.000 1.171 18 H CB 0.075 29.840 29.762 0.005 0.000 1.351 18 H HN 0.169 nan 8.280 nan 0.000 0.602 19 A N 0.963 123.650 122.820 -0.221 0.000 2.251 19 A HA 0.189 4.510 4.320 0.000 0.000 0.209 19 A C 1.482 179.034 177.584 -0.053 0.000 1.187 19 A CA 0.339 52.300 52.037 -0.127 0.000 0.823 19 A CB -0.666 18.235 19.000 -0.164 0.000 0.846 19 A HN 0.588 nan 8.150 nan 0.000 0.486 20 K N 0.218 120.599 120.400 -0.032 0.000 2.477 20 K HA 0.325 4.645 4.320 0.000 0.000 0.275 20 K C 1.459 178.055 176.600 -0.007 0.000 1.054 20 K CA 0.819 57.098 56.287 -0.013 0.000 1.135 20 K CB -1.463 31.038 32.500 0.002 0.000 0.854 20 K HN 1.953 nan 8.250 nan 0.000 0.484 21 G N 0.726 109.520 108.800 -0.010 0.000 2.199 21 G HA2 -0.206 3.754 3.960 0.000 0.000 0.254 21 G HA3 -0.206 3.754 3.960 0.000 0.000 0.254 21 G C 0.201 175.096 174.900 -0.008 0.000 0.982 21 G CA 0.322 45.418 45.100 -0.006 0.000 0.632 21 G HN 0.836 nan 8.290 nan 0.000 0.529 22 L N 1.490 122.705 121.223 -0.013 0.000 2.307 22 L HA 0.456 4.796 4.340 0.000 0.000 0.282 22 L C -0.007 176.852 176.870 -0.020 0.000 1.051 22 L CA -1.221 53.611 54.840 -0.014 0.000 0.804 22 L CB 0.981 43.032 42.059 -0.014 0.000 1.197 22 L HN -0.013 nan 8.230 nan 0.000 0.431 23 D N 2.317 122.706 120.400 -0.018 0.000 2.361 23 D HA 0.239 4.880 4.640 0.000 0.000 0.239 23 D C 0.252 176.535 176.300 -0.028 0.000 1.200 23 D CA -0.125 53.863 54.000 -0.021 0.000 0.915 23 D CB 0.900 41.688 40.800 -0.019 0.000 1.170 23 D HN 0.232 nan 8.370 nan 0.000 0.444 24 L N 1.962 123.167 121.223 -0.029 0.000 2.483 24 L HA 0.139 4.480 4.340 0.000 0.000 0.275 24 L C -1.578 175.264 176.870 -0.046 0.000 1.220 24 L CA -1.269 53.550 54.840 -0.036 0.000 0.833 24 L CB -0.184 41.856 42.059 -0.033 0.000 1.102 24 L HN 0.242 nan 8.230 nan 0.000 0.490 25 P HA 0.274 nan 4.420 nan 0.000 0.269 25 P C -1.184 176.047 177.300 -0.114 0.000 1.215 25 P CA -0.276 62.768 63.100 -0.093 0.000 0.780 25 P CB 1.159 32.794 31.700 -0.107 0.000 0.898 26 A N 1.677 124.404 122.820 -0.154 0.000 2.604 26 A HA 0.539 4.859 4.320 0.000 0.000 0.295 26 A C -1.571 175.893 177.584 -0.201 0.000 1.067 26 A CA -0.691 51.271 52.037 -0.125 0.000 0.683 26 A CB 0.612 19.595 19.000 -0.029 0.000 1.281 26 A HN 0.396 nan 8.150 nan 0.000 0.407 27 Y N 1.221 121.509 120.300 -0.019 0.000 2.377 27 Y HA 0.219 4.770 4.550 0.001 0.000 0.330 27 Y C 1.587 177.482 175.900 -0.008 0.000 1.108 27 Y CA 0.454 58.547 58.100 -0.011 0.000 1.308 27 Y CB 0.934 39.384 38.460 -0.016 0.000 1.216 27 Y HN 0.905 nan 8.280 nan 0.000 0.518 28 E N 0.827 121.097 120.200 0.117 0.000 2.072 28 E HA -0.100 4.250 4.350 0.000 0.000 0.191 28 E C 0.482 177.127 176.600 0.074 0.000 0.985 28 E CA 1.487 57.928 56.400 0.069 0.000 0.801 28 E CB 0.235 29.962 29.700 0.046 0.000 0.750 28 E HN 0.739 nan 8.360 nan 0.000 0.452 29 T N -4.725 109.885 114.554 0.093 0.000 2.838 29 T HA 0.561 4.911 4.350 0.000 0.000 0.292 29 T C 0.751 175.479 174.700 0.046 0.000 1.113 29 T CA -0.330 61.804 62.100 0.057 0.000 1.008 29 T CB 1.549 70.439 68.868 0.038 0.000 1.259 29 T HN -0.087 nan 8.240 nan 0.000 0.520 30 A N 0.099 122.924 122.820 0.008 0.000 2.076 30 A HA 0.225 4.546 4.320 0.000 0.000 0.220 30 A C 2.147 179.714 177.584 -0.029 0.000 1.160 30 A CA 1.785 53.805 52.037 -0.028 0.000 0.653 30 A CB -1.394 17.590 19.000 -0.026 0.000 0.801 30 A HN 1.216 nan 8.150 nan 0.000 0.455 31 G N -0.959 107.841 108.800 0.001 0.000 2.777 31 G HA2 0.239 4.200 3.960 0.000 0.000 0.211 31 G HA3 0.239 4.200 3.960 0.000 0.000 0.211 31 G C 0.566 175.485 174.900 0.032 0.000 1.149 31 G CA 0.477 45.581 45.100 0.008 0.000 0.785 31 G HN 0.401 nan 8.290 nan 0.000 0.536 32 S N 0.328 116.069 115.700 0.069 0.000 2.549 32 S HA 0.422 4.892 4.470 0.000 0.000 0.283 32 S C 1.398 176.099 174.600 0.169 0.000 1.320 32 S CA 0.070 58.354 58.200 0.140 0.000 1.058 32 S CB 1.710 65.050 63.200 0.232 0.000 0.882 32 S HN 0.379 nan 8.310 nan 0.000 0.498 33 A N 2.898 125.813 122.820 0.159 0.000 2.030 33 A HA 0.482 4.803 4.320 0.000 0.000 0.215 33 A C 1.063 178.819 177.584 0.286 0.000 1.164 33 A CA 0.685 52.822 52.037 0.167 0.000 0.697 33 A CB -0.213 18.848 19.000 0.102 0.000 0.827 33 A HN 0.844 nan 8.150 nan 0.000 0.457 34 G N -1.641 107.309 108.800 0.251 0.000 2.680 34 G HA2 0.569 4.529 3.960 0.000 0.000 0.290 34 G HA3 0.569 4.529 3.960 0.000 0.000 0.290 34 G C -0.910 173.926 174.900 -0.108 0.000 1.355 34 G CA -0.791 44.392 45.100 0.138 0.000 0.903 34 G HN 0.073 nan 8.290 nan 0.000 0.474 35 M N 1.302 120.730 119.600 -0.286 0.000 2.227 35 M HA 0.288 4.768 4.480 0.000 0.000 0.335 35 M C -1.129 175.078 176.300 -0.155 0.000 1.053 35 M CA -0.842 54.241 55.300 -0.362 0.000 0.973 35 M CB 1.925 34.223 32.600 -0.504 0.000 1.623 35 M HN 0.305 nan 8.290 nan 0.000 0.434 36 D N 3.598 123.934 120.400 -0.107 0.000 2.389 36 D HA 0.336 4.976 4.640 0.000 0.000 0.247 36 D C -0.548 175.725 176.300 -0.046 0.000 1.128 36 D CA 0.320 54.289 54.000 -0.052 0.000 0.884 36 D CB 0.812 41.594 40.800 -0.030 0.000 1.194 36 D HN 0.416 nan 8.370 nan 0.000 0.441 37 L N 2.380 123.590 121.223 -0.020 0.000 2.331 37 L HA 0.528 4.868 4.340 0.000 0.000 0.275 37 L C 0.791 177.666 176.870 0.008 0.000 1.022 37 L CA -0.813 54.022 54.840 -0.008 0.000 0.812 37 L CB 1.466 43.528 42.059 0.004 0.000 1.257 37 L HN 0.099 nan 8.230 nan 0.000 0.435 38 R N 0.865 121.372 120.500 0.012 0.000 2.873 38 R HA 0.710 5.050 4.340 0.000 0.000 0.264 38 R C -0.693 175.628 176.300 0.035 0.000 1.026 38 R CA -0.905 55.209 56.100 0.023 0.000 1.002 38 R CB 1.883 32.191 30.300 0.014 0.000 1.174 38 R HN 0.697 nan 8.270 nan 0.000 0.488 39 A N 0.935 123.782 122.820 0.045 0.000 2.347 39 A HA 0.457 4.777 4.320 0.000 0.000 0.287 39 A C 0.235 177.853 177.584 0.058 0.000 1.199 39 A CA -0.230 51.841 52.037 0.056 0.000 0.851 39 A CB 0.362 19.396 19.000 0.057 0.000 1.118 39 A HN 0.782 nan 8.150 nan 0.000 0.525 40 A N 3.455 126.325 122.820 0.084 0.000 3.258 40 A HA 0.483 4.803 4.320 0.000 0.000 0.275 40 A C 0.551 178.230 177.584 0.158 0.000 1.452 40 A CA 0.050 52.158 52.037 0.118 0.000 1.120 40 A CB -1.071 18.003 19.000 0.124 0.000 1.107 40 A HN 1.633 nan 8.150 nan 0.000 0.651 41 V N -2.698 117.266 119.914 0.084 0.000 2.997 41 V HA 0.816 4.936 4.120 0.000 0.000 0.311 41 V C 0.749 176.866 176.094 0.037 0.000 1.066 41 V CA -0.789 61.541 62.300 0.049 0.000 1.039 41 V CB 0.642 32.480 31.823 0.025 0.000 1.081 41 V HN 0.859 nan 8.190 nan 0.000 0.467 42 A N 0.826 123.654 122.820 0.014 0.000 2.561 42 A HA 0.152 4.472 4.320 0.000 0.000 0.234 42 A C 1.206 178.795 177.584 0.008 0.000 1.055 42 A CA 0.720 52.764 52.037 0.010 0.000 0.756 42 A CB -0.237 18.760 19.000 -0.005 0.000 0.986 42 A HN 1.156 nan 8.150 nan 0.000 0.505 43 E N 0.690 120.896 120.200 0.010 0.000 2.106 43 E HA -0.120 4.230 4.350 0.000 0.000 0.192 43 E C 0.173 176.771 176.600 -0.003 0.000 0.984 43 E CA 1.893 58.296 56.400 0.005 0.000 0.806 43 E CB 0.126 29.831 29.700 0.007 0.000 0.750 43 E HN 0.643 nan 8.360 nan 0.000 0.458 44 D N 0.366 120.763 120.400 -0.005 0.000 2.755 44 D HA 0.119 4.760 4.640 0.000 0.000 0.257 44 D C -0.424 175.868 176.300 -0.014 0.000 1.291 44 D CA -0.063 53.932 54.000 -0.010 0.000 0.836 44 D CB 0.055 40.851 40.800 -0.008 0.000 1.059 44 D HN 0.224 nan 8.370 nan 0.000 0.486 45 R N -0.759 119.731 120.500 -0.016 0.000 2.621 45 R HA 0.477 4.817 4.340 0.000 0.000 0.284 45 R C -0.815 175.467 176.300 -0.030 0.000 0.998 45 R CA -0.794 55.293 56.100 -0.021 0.000 0.895 45 R CB 1.770 32.059 30.300 -0.017 0.000 1.195 45 R HN -0.223 nan 8.270 nan 0.000 0.450 46 Q N 2.938 122.715 119.800 -0.039 0.000 2.278 46 Q HA 0.374 4.714 4.340 0.000 0.000 0.257 46 Q C -0.497 175.473 176.000 -0.048 0.000 0.928 46 Q CA -0.636 55.132 55.803 -0.058 0.000 0.932 46 Q CB 1.993 30.687 28.738 -0.073 0.000 1.221 46 Q HN 0.519 nan 8.270 nan 0.000 0.434 47 I N 2.452 122.992 120.570 -0.049 0.000 2.365 47 I HA 0.194 4.365 4.170 0.000 0.000 0.291 47 I C -0.322 175.773 176.117 -0.036 0.000 1.004 47 I CA -0.663 60.621 61.300 -0.028 0.000 1.311 47 I CB 1.307 39.304 38.000 -0.005 0.000 1.401 47 I HN 0.220 nan 8.210 nan 0.000 0.491 48 V N 7.364 127.270 119.914 -0.014 0.000 2.394 48 V HA 0.300 4.421 4.120 0.000 0.000 0.282 48 V C -0.326 175.790 176.094 0.037 0.000 1.031 48 V CA -0.580 61.717 62.300 -0.005 0.000 0.881 48 V CB 1.622 33.441 31.823 -0.006 0.000 0.982 48 V HN 0.378 nan 8.190 nan 0.000 0.451 49 L N 7.020 128.294 121.223 0.085 0.000 2.324 49 L HA 0.566 4.906 4.340 0.000 0.000 0.274 49 L C -0.384 176.551 176.870 0.110 0.000 1.012 49 L CA 0.231 55.141 54.840 0.117 0.000 0.859 49 L CB 0.944 43.127 42.059 0.206 0.000 1.224 49 L HN 0.503 nan 8.230 nan 0.000 0.429 50 L N 5.359 126.620 121.223 0.064 0.000 2.468 50 L HA 0.478 4.818 4.340 0.000 0.000 0.254 50 L C -1.875 175.019 176.870 0.040 0.000 1.171 50 L CA -1.980 52.889 54.840 0.049 0.000 0.809 50 L CB 0.163 42.239 42.059 0.029 0.000 1.155 50 L HN 0.437 nan 8.230 nan 0.000 0.473 51 P HA 0.025 nan 4.420 nan 0.000 0.263 51 P C 0.645 177.949 177.300 0.007 0.000 1.195 51 P CA 1.007 64.115 63.100 0.013 0.000 0.762 51 P CB 0.615 32.320 31.700 0.009 0.000 0.799 52 G N 2.287 111.087 108.800 0.000 0.000 2.225 52 G HA2 -0.222 3.738 3.960 0.000 0.000 0.254 52 G HA3 -0.222 3.738 3.960 0.000 0.000 0.254 52 G C 0.311 175.212 174.900 0.002 0.000 0.988 52 G CA -0.379 44.720 45.100 -0.002 0.000 0.625 52 G HN 0.498 nan 8.290 nan 0.000 0.527 53 R N 0.722 121.227 120.500 0.009 0.000 2.528 53 R HA 0.645 4.986 4.340 0.000 0.000 0.271 53 R C 0.807 177.115 176.300 0.013 0.000 1.056 53 R CA -0.181 55.928 56.100 0.014 0.000 1.117 53 R CB 0.788 31.101 30.300 0.022 0.000 1.085 53 R HN 0.771 nan 8.270 nan 0.000 0.530 54 R N -0.920 119.588 120.500 0.013 0.000 2.807 54 R HA 0.661 5.001 4.340 0.000 0.000 0.276 54 R C -0.907 175.405 176.300 0.021 0.000 0.979 54 R CA -0.732 55.376 56.100 0.013 0.000 0.928 54 R CB 2.126 32.429 30.300 0.005 0.000 1.191 54 R HN 0.530 nan 8.270 nan 0.000 0.471 55 T N 1.496 116.065 114.554 0.026 0.000 2.853 55 T HA 0.365 4.715 4.350 0.000 0.000 0.311 55 T C -1.287 173.431 174.700 0.031 0.000 1.307 55 T CA -0.754 61.363 62.100 0.029 0.000 1.019 55 T CB 1.377 70.267 68.868 0.038 0.000 1.264 55 T HN 0.493 nan 8.240 nan 0.000 0.497 56 L N 3.179 124.419 121.223 0.028 0.000 2.290 56 L HA 0.610 4.951 4.340 0.000 0.000 0.284 56 L C -0.458 176.436 176.870 0.040 0.000 1.078 56 L CA -0.784 54.075 54.840 0.032 0.000 0.815 56 L CB 1.446 43.523 42.059 0.031 0.000 1.162 56 L HN 0.361 nan 8.230 nan 0.000 0.435 57 V N 5.058 125.001 119.914 0.049 0.000 2.384 57 V HA 0.342 4.462 4.120 0.000 0.000 0.287 57 V C -2.025 174.111 176.094 0.069 0.000 1.020 57 V CA -1.782 60.552 62.300 0.058 0.000 0.850 57 V CB 1.473 33.336 31.823 0.067 0.000 0.987 57 V HN 0.607 nan 8.190 nan 0.000 0.436 58 P HA 0.143 nan 4.420 nan 0.000 0.271 58 P C 0.662 178.039 177.300 0.128 0.000 1.216 58 P CA 0.033 63.212 63.100 0.131 0.000 0.776 58 P CB 1.159 32.962 31.700 0.172 0.000 0.881 59 T N -2.088 112.532 114.554 0.111 0.000 3.037 59 T HA 0.222 4.572 4.350 0.000 0.000 0.251 59 T C 1.368 176.080 174.700 0.020 0.000 1.079 59 T CA 0.687 62.826 62.100 0.065 0.000 1.067 59 T CB -0.872 68.023 68.868 0.047 0.000 0.948 59 T HN 0.641 nan 8.240 nan 0.000 0.496 60 G N 1.453 110.255 108.800 0.004 0.000 2.153 60 G HA2 -0.199 3.761 3.960 0.000 0.000 0.252 60 G HA3 -0.199 3.761 3.960 0.000 0.000 0.252 60 G C -0.160 174.646 174.900 -0.156 0.000 0.994 60 G CA 0.417 45.363 45.100 -0.257 0.000 0.698 60 G HN 0.661 nan 8.290 nan 0.000 0.521 61 L N -0.083 121.113 121.223 -0.045 0.000 2.346 61 L HA 0.684 5.025 4.340 0.000 0.000 0.276 61 L C 0.434 177.310 176.870 0.010 0.000 1.006 61 L CA -1.173 53.654 54.840 -0.022 0.000 0.817 61 L CB 1.937 43.997 42.059 0.002 0.000 1.272 61 L HN -0.009 nan 8.230 nan 0.000 0.421 62 I N 3.718 124.285 120.570 -0.004 0.000 2.336 62 I HA 0.351 4.521 4.170 0.000 0.000 0.292 62 I C -0.383 175.748 176.117 0.024 0.000 0.991 62 I CA -0.468 60.833 61.300 0.002 0.000 1.227 62 I CB 1.606 39.586 38.000 -0.035 0.000 1.366 62 I HN 0.353 nan 8.210 nan 0.000 0.466 63 L N 6.588 127.850 121.223 0.066 0.000 2.307 63 L HA 0.407 4.747 4.340 0.000 0.000 0.282 63 L C -0.028 176.891 176.870 0.082 0.000 1.051 63 L CA -0.512 54.380 54.840 0.086 0.000 0.804 63 L CB 0.893 43.035 42.059 0.137 0.000 1.197 63 L HN 0.568 nan 8.230 nan 0.000 0.431 64 E N 4.871 125.115 120.200 0.073 0.000 2.173 64 E HA 0.378 4.728 4.350 0.000 0.000 0.249 64 E C -0.838 175.831 176.600 0.115 0.000 0.923 64 E CA -0.260 56.184 56.400 0.073 0.000 0.754 64 E CB 1.429 31.153 29.700 0.040 0.000 1.177 64 E HN 0.458 nan 8.360 nan 0.000 0.430 65 I N 4.820 125.483 120.570 0.155 0.000 2.342 65 I HA 0.214 4.384 4.170 0.000 0.000 0.291 65 I C -1.926 174.310 176.117 0.199 0.000 1.010 65 I CA -2.164 59.274 61.300 0.230 0.000 1.308 65 I CB 0.867 38.993 38.000 0.211 0.000 1.400 65 I HN 0.174 nan 8.210 nan 0.000 0.488 66 P HA 0.044 nan 4.420 nan 0.000 0.275 66 P C -0.817 176.645 177.300 0.270 0.000 1.228 66 P CA -0.520 62.706 63.100 0.211 0.000 0.786 66 P CB 0.657 32.472 31.700 0.192 0.000 0.927 67 Q N 0.782 120.691 119.800 0.181 0.000 2.326 67 Q HA 0.212 4.552 4.340 0.000 0.000 0.314 67 Q C 1.145 177.229 176.000 0.139 0.000 1.091 67 Q CA 1.712 57.592 55.803 0.128 0.000 0.974 67 Q CB -0.487 28.297 28.738 0.078 0.000 1.220 67 Q HN 0.870 nan 8.270 nan 0.000 0.398 68 G N 2.094 110.889 108.800 -0.008 0.000 2.176 68 G HA2 -0.261 3.700 3.960 0.000 0.000 0.232 68 G HA3 -0.261 3.700 3.960 0.000 0.000 0.232 68 G C -0.819 173.715 174.900 -0.610 0.000 0.986 68 G CA 0.090 45.029 45.100 -0.268 0.000 0.643 68 G HN 0.585 nan 8.290 nan 0.000 0.522 69 Y N 0.253 120.492 120.300 -0.102 0.000 2.615 69 Y HA 0.619 5.169 4.550 0.000 0.000 0.341 69 Y C 0.083 175.829 175.900 -0.256 0.000 1.089 69 Y CA -0.578 57.360 58.100 -0.271 0.000 1.049 69 Y CB 1.641 39.838 38.460 -0.439 0.000 1.296 69 Y HN 0.405 nan 8.280 nan 0.000 0.470 70 E N -0.551 119.528 120.200 -0.201 0.000 2.416 70 E HA 0.815 5.166 4.350 0.000 0.000 0.273 70 E C -2.131 174.366 176.600 -0.171 0.000 0.935 70 E CA -1.117 55.204 56.400 -0.131 0.000 0.784 70 E CB 2.465 32.111 29.700 -0.090 0.000 1.301 70 E HN 0.264 nan 8.360 nan 0.000 0.454 71 V N 1.502 121.395 119.914 -0.035 0.000 2.495 71 V HA 0.265 4.386 4.120 0.000 0.000 0.298 71 V C -0.734 175.370 176.094 0.016 0.000 1.031 71 V CA -0.695 61.625 62.300 0.033 0.000 0.871 71 V CB 1.495 33.388 31.823 0.118 0.000 0.988 71 V HN 0.637 nan 8.190 nan 0.000 0.432 72 Q N 4.442 124.257 119.800 0.025 0.000 2.257 72 Q HA 0.555 4.895 4.340 0.000 0.000 0.255 72 Q C -1.026 174.988 176.000 0.023 0.000 0.920 72 Q CA -0.628 55.184 55.803 0.014 0.000 0.927 72 Q CB 2.173 30.920 28.738 0.014 0.000 1.229 72 Q HN 0.477 nan 8.270 nan 0.000 0.433 73 I N 3.262 123.836 120.570 0.007 0.000 2.312 73 I HA 0.357 4.527 4.170 0.000 0.000 0.290 73 I C 0.132 176.252 176.117 0.005 0.000 1.008 73 I CA -0.139 61.166 61.300 0.009 0.000 1.226 73 I CB 0.718 38.718 38.000 0.000 0.000 1.371 73 I HN 0.535 nan 8.210 nan 0.000 0.468 74 R N 6.367 126.873 120.500 0.011 0.000 2.832 74 R HA 0.586 4.927 4.340 0.000 0.000 0.271 74 R C -2.561 173.743 176.300 0.006 0.000 0.996 74 R CA -1.786 54.319 56.100 0.009 0.000 0.977 74 R CB 1.699 32.008 30.300 0.016 0.000 1.168 74 R HN 0.258 nan 8.270 nan 0.000 0.482 75 P HA 0.071 nan 4.420 nan 0.000 0.274 75 P C -1.036 176.267 177.300 0.005 0.000 1.231 75 P CA -0.424 62.675 63.100 -0.001 0.000 0.790 75 P CB 0.588 32.283 31.700 -0.007 0.000 0.951 76 R N 1.950 122.453 120.500 0.004 0.000 2.296 76 R HA 0.168 4.509 4.340 0.000 0.000 0.323 76 R C 0.825 177.134 176.300 0.017 0.000 1.067 76 R CA 0.153 56.261 56.100 0.013 0.000 0.946 76 R CB -0.026 30.286 30.300 0.020 0.000 0.991 76 R HN 0.434 nan 8.270 nan 0.000 0.448 77 S N 2.946 118.661 115.700 0.024 0.000 2.368 77 S HA -0.124 4.346 4.470 0.000 0.000 0.225 77 S C 1.787 176.428 174.600 0.069 0.000 1.030 77 S CA 1.393 59.614 58.200 0.034 0.000 0.999 77 S CB -0.089 63.122 63.200 0.019 0.000 0.844 77 S HN 0.912 nan 8.310 nan 0.000 0.459 78 G N 1.673 110.515 108.800 0.070 0.000 2.440 78 G HA2 -0.142 3.818 3.960 0.000 0.000 0.218 78 G HA3 -0.142 3.818 3.960 0.000 0.000 0.218 78 G C 1.302 176.269 174.900 0.111 0.000 1.154 78 G CA 0.612 45.779 45.100 0.111 0.000 0.767 78 G HN 0.444 nan 8.290 nan 0.000 0.552 79 L N 0.491 121.745 121.223 0.051 0.000 2.156 79 L HA 0.039 4.379 4.340 0.000 0.000 0.208 79 L C 3.380 180.212 176.870 -0.063 0.000 1.095 79 L CA 0.723 55.553 54.840 -0.017 0.000 0.770 79 L CB -0.390 41.623 42.059 -0.077 0.000 0.914 79 L HN 0.312 nan 8.230 nan 0.000 0.439 80 A N 0.281 123.093 122.820 -0.014 0.000 1.877 80 A HA -0.272 4.048 4.320 0.000 0.000 0.216 80 A C 2.156 179.767 177.584 0.046 0.000 1.186 80 A CA 1.662 53.694 52.037 -0.008 0.000 0.620 80 A CB -0.769 18.240 19.000 0.016 0.000 0.822 80 A HN 0.388 nan 8.150 nan 0.000 0.443 81 F N 1.150 121.079 119.950 -0.035 0.000 2.084 81 F HA -0.027 4.502 4.527 0.003 0.000 0.296 81 F C 2.629 178.419 175.800 -0.018 0.000 1.111 81 F CA 2.639 60.626 58.000 -0.021 0.000 1.224 81 F CB -0.599 38.395 39.000 -0.010 0.000 0.991 81 F HN 0.243 nan 8.300 nan 0.000 0.471 82 K N 0.151 120.478 120.400 -0.120 0.000 2.103 82 K HA -0.038 4.282 4.320 0.000 0.000 0.204 82 K C 1.529 178.018 176.600 -0.185 0.000 1.052 82 K CA 1.986 58.130 56.287 -0.238 0.000 0.945 82 K CB -1.275 31.219 32.500 -0.011 0.000 0.722 82 K HN 0.654 nan 8.250 nan 0.000 0.443 83 N N -2.684 115.936 118.700 -0.133 0.000 2.166 83 N HA 0.277 5.018 4.740 0.000 0.000 0.213 83 N C 0.863 176.274 175.510 -0.165 0.000 1.222 83 N CA 0.365 53.340 53.050 -0.126 0.000 0.900 83 N CB 1.554 39.962 38.487 -0.130 0.000 1.055 83 N HN 0.499 nan 8.380 nan 0.000 0.515 84 G N 0.834 109.541 108.800 -0.155 0.000 2.143 84 G HA2 -0.227 3.733 3.960 0.000 0.000 0.248 84 G HA3 -0.227 3.733 3.960 0.000 0.000 0.248 84 G C -0.228 174.579 174.900 -0.156 0.000 0.991 84 G CA -0.209 44.817 45.100 -0.123 0.000 0.689 84 G HN 0.172 nan 8.290 nan 0.000 0.522 85 I N 0.774 121.197 120.570 -0.245 0.000 2.428 85 I HA 0.636 4.806 4.170 0.000 0.000 0.289 85 I C 0.739 176.752 176.117 -0.173 0.000 1.019 85 I CA 0.283 61.406 61.300 -0.296 0.000 1.351 85 I CB 1.172 38.817 38.000 -0.592 0.000 1.412 85 I HN 0.152 nan 8.210 nan 0.000 0.513 86 T N 4.935 119.416 114.554 -0.123 0.000 2.754 86 T HA 0.279 4.629 4.350 0.000 0.000 0.296 86 T C -1.173 173.495 174.700 -0.053 0.000 1.205 86 T CA -0.384 61.673 62.100 -0.072 0.000 1.009 86 T CB 1.537 70.377 68.868 -0.047 0.000 1.368 86 T HN 0.724 nan 8.240 nan 0.000 0.509 87 C N 3.700 122.981 119.300 -0.032 0.000 2.303 87 C HA 0.562 5.023 4.460 0.000 0.000 0.341 87 C C 1.932 176.910 174.990 -0.020 0.000 1.244 87 C CA -0.675 58.330 59.018 -0.021 0.000 1.765 87 C CB -1.408 26.324 27.740 -0.013 0.000 2.379 87 C HN 0.912 nan 8.230 nan 0.000 0.530 88 L N 5.450 126.662 121.223 -0.019 0.000 2.083 88 L HA 0.007 4.347 4.340 0.000 0.000 0.209 88 L C 2.069 178.929 176.870 -0.016 0.000 1.083 88 L CA 2.109 56.939 54.840 -0.017 0.000 0.752 88 L CB -0.442 41.609 42.059 -0.014 0.000 0.899 88 L HN 0.910 nan 8.230 nan 0.000 0.433 89 N N -1.376 117.313 118.700 -0.017 0.000 2.327 89 N HA -0.018 4.722 4.740 0.000 0.000 0.231 89 N C 0.336 175.834 175.510 -0.020 0.000 1.130 89 N CA 0.167 53.205 53.050 -0.020 0.000 0.845 89 N CB -1.019 37.453 38.487 -0.025 0.000 1.073 89 N HN 0.226 nan 8.380 nan 0.000 0.496 90 T N 2.549 117.093 114.554 -0.016 0.000 2.940 90 T HA 0.152 4.502 4.350 0.000 0.000 0.309 90 T C -2.269 172.424 174.700 -0.013 0.000 1.056 90 T CA -0.886 61.206 62.100 -0.014 0.000 1.137 90 T CB 0.260 69.121 68.868 -0.011 0.000 0.976 90 T HN 0.225 nan 8.240 nan 0.000 0.547 91 P HA 0.328 nan 4.420 nan 0.000 0.282 91 P C -0.028 177.260 177.300 -0.019 0.000 1.262 91 P CA -0.432 62.662 63.100 -0.011 0.000 0.773 91 P CB 0.614 32.309 31.700 -0.007 0.000 0.879 92 G N 2.139 110.925 108.800 -0.023 0.000 2.442 92 G HA2 0.356 4.316 3.960 0.000 0.000 0.249 92 G HA3 0.356 4.316 3.960 0.000 0.000 0.249 92 G C -0.419 174.455 174.900 -0.045 0.000 1.263 92 G CA -0.176 44.901 45.100 -0.039 0.000 0.846 92 G HN 0.432 nan 8.290 nan 0.000 0.555 93 T N 2.542 117.059 114.554 -0.063 0.000 2.758 93 T HA 0.440 4.790 4.350 0.000 0.000 0.285 93 T C 0.187 174.829 174.700 -0.097 0.000 0.981 93 T CA 0.002 62.065 62.100 -0.063 0.000 0.965 93 T CB 0.722 69.557 68.868 -0.055 0.000 0.927 93 T HN 0.322 nan 8.240 nan 0.000 0.448 94 I N 4.232 124.760 120.570 -0.071 0.000 2.362 94 I HA 0.355 4.525 4.170 0.000 0.000 0.289 94 I C -0.069 176.047 176.117 -0.002 0.000 0.994 94 I CA -1.012 60.244 61.300 -0.074 0.000 1.158 94 I CB 1.510 39.501 38.000 -0.016 0.000 1.315 94 I HN 0.622 nan 8.210 nan 0.000 0.451 95 D N 3.293 123.707 120.400 0.022 0.000 2.487 95 D HA 0.196 4.836 4.640 0.000 0.000 0.262 95 D C 0.978 177.340 176.300 0.104 0.000 1.130 95 D CA -0.707 53.321 54.000 0.046 0.000 1.038 95 D CB 1.011 41.825 40.800 0.023 0.000 1.142 95 D HN 0.433 nan 8.370 nan 0.000 0.575 96 S N -1.015 114.736 115.700 0.084 0.000 2.481 96 S HA -0.123 4.347 4.470 0.000 0.000 0.231 96 S C 0.844 175.504 174.600 0.101 0.000 0.996 96 S CA 0.530 58.792 58.200 0.103 0.000 0.942 96 S CB -0.312 62.944 63.200 0.095 0.000 0.768 96 S HN 0.441 nan 8.310 nan 0.000 0.520 97 D N 0.122 120.583 120.400 0.101 0.000 2.277 97 D HA 0.073 4.713 4.640 0.000 0.000 0.208 97 D C 0.089 176.463 176.300 0.125 0.000 0.962 97 D CA 0.435 54.492 54.000 0.095 0.000 0.865 97 D CB -0.261 40.589 40.800 0.084 0.000 0.939 97 D HN 0.533 nan 8.370 nan 0.000 0.510 98 Y N 1.779 122.095 120.300 0.027 0.000 2.402 98 Y HA 0.128 4.679 4.550 0.001 0.000 0.333 98 Y C 0.799 176.717 175.900 0.030 0.000 1.076 98 Y CA 0.097 58.213 58.100 0.026 0.000 1.299 98 Y CB 0.476 38.952 38.460 0.026 0.000 1.197 98 Y HN -0.309 nan 8.280 nan 0.000 0.517 99 R N 4.254 124.438 120.500 -0.526 0.000 2.616 99 R HA 0.248 4.588 4.340 0.000 0.000 0.427 99 R C 0.322 176.283 176.300 -0.565 0.000 1.030 99 R CA 0.137 55.993 56.100 -0.407 0.000 1.133 99 R CB 0.514 30.704 30.300 -0.183 0.000 1.444 99 R HN 0.851 nan 8.270 nan 0.000 0.578 100 G N 0.501 108.581 108.800 -1.200 0.000 2.580 100 G HA2 0.090 4.051 3.960 0.000 0.000 0.278 100 G HA3 0.090 4.051 3.960 0.000 0.000 0.278 100 G C -0.459 174.282 174.900 -0.266 0.000 1.212 100 G CA -0.371 44.334 45.100 -0.659 0.000 0.939 100 G HN 0.153 nan 8.290 nan 0.000 0.513 101 E N -0.731 119.462 120.200 -0.012 0.000 2.384 101 E HA 0.166 4.517 4.350 0.000 0.000 0.266 101 E C -0.150 176.586 176.600 0.227 0.000 1.012 101 E CA -0.490 55.968 56.400 0.096 0.000 0.901 101 E CB 0.706 30.478 29.700 0.119 0.000 0.967 101 E HN 0.072 nan 8.360 nan 0.000 0.435 102 V N 5.917 125.955 119.914 0.207 0.000 2.479 102 V HA 0.066 4.187 4.120 0.000 0.000 0.281 102 V C 0.231 176.404 176.094 0.132 0.000 1.031 102 V CA 0.424 62.843 62.300 0.198 0.000 1.038 102 V CB 0.421 32.330 31.823 0.143 0.000 0.981 102 V HN 0.614 nan 8.190 nan 0.000 0.478 103 K N 3.839 124.305 120.400 0.110 0.000 2.259 103 K HA 0.732 5.052 4.320 0.000 0.000 0.249 103 K C -1.306 175.322 176.600 0.047 0.000 0.942 103 K CA -0.868 55.466 56.287 0.079 0.000 0.816 103 K CB 2.662 35.210 32.500 0.080 0.000 1.155 103 K HN 0.363 nan 8.250 nan 0.000 0.428 104 V N 2.977 122.917 119.914 0.043 0.000 2.398 104 V HA 0.204 4.325 4.120 0.000 0.000 0.286 104 V C -0.676 175.433 176.094 0.025 0.000 1.026 104 V CA -0.889 61.429 62.300 0.029 0.000 0.868 104 V CB 1.369 33.212 31.823 0.033 0.000 0.982 104 V HN 0.521 nan 8.190 nan 0.000 0.443 105 L N 7.171 128.401 121.223 0.011 0.000 2.302 105 L HA 0.459 4.800 4.340 0.000 0.000 0.285 105 L C -0.399 176.473 176.870 0.003 0.000 1.090 105 L CA 0.534 55.379 54.840 0.008 0.000 0.866 105 L CB 0.015 42.074 42.059 -0.001 0.000 1.244 105 L HN 0.492 nan 8.230 nan 0.000 0.435 106 L N 5.580 126.810 121.223 0.010 0.000 2.334 106 L HA 0.512 4.852 4.340 0.000 0.000 0.277 106 L C -0.241 176.623 176.870 -0.009 0.000 1.075 106 L CA -0.433 54.404 54.840 -0.004 0.000 0.804 106 L CB 1.797 43.864 42.059 0.013 0.000 1.174 106 L HN 0.553 nan 8.230 nan 0.000 0.438 107 I N 2.519 123.069 120.570 -0.035 0.000 2.582 107 I HA 0.308 4.479 4.170 0.000 0.000 0.292 107 I C -0.781 175.295 176.117 -0.067 0.000 1.066 107 I CA -0.574 60.706 61.300 -0.033 0.000 1.053 107 I CB 2.065 40.049 38.000 -0.026 0.000 1.241 107 I HN 0.539 nan 8.210 nan 0.000 0.421 108 N N 7.687 126.357 118.700 -0.050 0.000 2.469 108 N HA 0.282 5.022 4.740 0.000 0.000 0.239 108 N C -0.298 175.182 175.510 -0.051 0.000 1.053 108 N CA -0.124 52.884 53.050 -0.070 0.000 0.937 108 N CB 0.575 39.051 38.487 -0.018 0.000 1.163 108 N HN 0.676 nan 8.380 nan 0.000 0.509 109 L N 1.737 122.920 121.223 -0.066 0.000 2.685 109 L HA 0.390 4.730 4.340 0.000 0.000 0.233 109 L C 1.365 178.206 176.870 -0.048 0.000 1.173 109 L CA -0.446 54.366 54.840 -0.046 0.000 0.961 109 L CB 0.112 42.147 42.059 -0.041 0.000 1.217 109 L HN 0.429 nan 8.230 nan 0.000 0.478 110 G N -1.109 107.657 108.800 -0.057 0.000 2.671 110 G HA2 0.182 4.142 3.960 0.000 0.000 0.275 110 G HA3 0.182 4.142 3.960 0.000 0.000 0.275 110 G C -0.068 174.816 174.900 -0.027 0.000 1.368 110 G CA -0.247 44.824 45.100 -0.050 0.000 1.044 110 G HN 0.023 nan 8.290 nan 0.000 0.543 111 D N -0.524 119.863 120.400 -0.022 0.000 2.398 111 D HA 0.140 4.781 4.640 0.000 0.000 0.210 111 D C -0.334 175.968 176.300 0.004 0.000 1.094 111 D CA 0.242 54.237 54.000 -0.009 0.000 0.839 111 D CB 0.774 41.565 40.800 -0.014 0.000 0.963 111 D HN 0.167 nan 8.370 nan 0.000 0.506 112 D N 0.916 121.325 120.400 0.016 0.000 2.272 112 D HA 0.163 4.804 4.640 0.000 0.000 0.247 112 D C -0.233 176.107 176.300 0.067 0.000 0.990 112 D CA -0.389 53.632 54.000 0.036 0.000 0.931 112 D CB 1.585 42.410 40.800 0.043 0.000 1.195 112 D HN -0.223 nan 8.370 nan 0.000 0.477 113 D N 0.657 121.093 120.400 0.060 0.000 2.417 113 D HA 0.089 4.729 4.640 0.000 0.000 0.250 113 D C -0.394 175.983 176.300 0.129 0.000 1.166 113 D CA 0.237 54.281 54.000 0.074 0.000 0.881 113 D CB 0.139 40.958 40.800 0.031 0.000 1.164 113 D HN 0.125 nan 8.370 nan 0.000 0.467 114 F N 3.039 122.983 119.950 -0.011 0.000 2.421 114 F HA 0.390 4.915 4.527 -0.003 0.000 0.337 114 F C -0.142 175.654 175.800 -0.006 0.000 1.105 114 F CA -0.888 57.107 58.000 -0.009 0.000 1.049 114 F CB 0.907 39.901 39.000 -0.009 0.000 1.139 114 F HN -0.016 nan 8.300 nan 0.000 0.479 115 R N 7.342 127.357 120.500 -0.807 0.000 2.265 115 R HA 0.417 4.757 4.340 0.000 0.000 0.328 115 R C -1.007 174.846 176.300 -0.746 0.000 0.969 115 R CA -0.661 55.104 56.100 -0.559 0.000 0.832 115 R CB 1.025 31.124 30.300 -0.335 0.000 1.139 115 R HN 0.710 nan 8.270 nan 0.000 0.457 116 I N 2.805 123.150 120.570 -0.375 0.000 2.325 116 I HA 0.182 4.352 4.170 0.000 0.000 0.291 116 I C 0.572 176.619 176.117 -0.117 0.000 1.019 116 I CA 0.097 61.288 61.300 -0.181 0.000 1.302 116 I CB 0.850 38.860 38.000 0.016 0.000 1.401 116 I HN 0.294 nan 8.210 nan 0.000 0.485 117 E N 5.283 125.428 120.200 -0.091 0.000 2.299 117 E HA 0.422 4.772 4.350 0.000 0.000 0.265 117 E C -0.588 176.003 176.600 -0.014 0.000 0.911 117 E CA -1.216 55.151 56.400 -0.054 0.000 0.789 117 E CB 2.018 31.679 29.700 -0.065 0.000 1.246 117 E HN 0.410 nan 8.360 nan 0.000 0.427 118 R N 0.352 120.849 120.500 -0.005 0.000 2.538 118 R HA 0.070 4.410 4.340 0.000 0.000 0.282 118 R C 0.807 177.113 176.300 0.010 0.000 1.009 118 R CA 1.685 57.791 56.100 0.011 0.000 1.063 118 R CB -0.176 30.131 30.300 0.012 0.000 0.945 118 R HN 0.837 nan 8.270 nan 0.000 0.414 119 G N 3.557 112.368 108.800 0.018 0.000 2.241 119 G HA2 -0.341 3.620 3.960 0.000 0.000 0.244 119 G HA3 -0.341 3.620 3.960 0.000 0.000 0.244 119 G C 0.312 175.224 174.900 0.020 0.000 0.998 119 G CA 0.168 45.277 45.100 0.016 0.000 0.621 119 G HN 0.647 nan 8.290 nan 0.000 0.519 120 M N 2.104 121.719 119.600 0.026 0.000 2.261 120 M HA 0.281 4.762 4.480 0.000 0.000 0.350 120 M C 0.835 177.166 176.300 0.052 0.000 1.343 120 M CA 0.204 55.530 55.300 0.043 0.000 1.003 120 M CB 0.246 32.880 32.600 0.056 0.000 1.848 120 M HN 0.314 nan 8.290 nan 0.000 0.456 121 R N 5.973 126.505 120.500 0.052 0.000 2.401 121 R HA 0.185 4.525 4.340 0.000 0.000 0.299 121 R C 0.715 177.054 176.300 0.064 0.000 1.064 121 R CA 0.083 56.210 56.100 0.046 0.000 1.000 121 R CB 0.141 30.462 30.300 0.035 0.000 0.973 121 R HN 0.840 nan 8.270 nan 0.000 0.438 122 I N -1.707 118.895 120.570 0.053 0.000 4.403 122 I HA 0.480 4.651 4.170 0.000 0.000 0.331 122 I C 0.243 176.379 176.117 0.033 0.000 1.327 122 I CA -0.231 61.104 61.300 0.058 0.000 1.175 122 I CB 0.857 38.900 38.000 0.072 0.000 1.165 122 I HN 0.492 nan 8.210 nan 0.000 0.413 123 A N 1.619 124.454 122.820 0.023 0.000 2.483 123 A HA 0.668 4.989 4.320 0.000 0.000 0.294 123 A C -1.777 175.812 177.584 0.008 0.000 1.077 123 A CA -0.661 51.384 52.037 0.014 0.000 0.633 123 A CB 0.951 19.959 19.000 0.014 0.000 1.318 123 A HN 0.358 nan 8.150 nan 0.000 0.455 124 Q N 0.030 119.834 119.800 0.007 0.000 2.397 124 Q HA 0.803 5.143 4.340 0.000 0.000 0.275 124 Q C -0.575 175.430 176.000 0.008 0.000 1.090 124 Q CA -0.695 55.108 55.803 -0.001 0.000 0.809 124 Q CB 2.382 31.122 28.738 0.004 0.000 1.362 124 Q HN 1.671 nan 8.270 nan 0.000 0.431 125 A N 2.037 124.856 122.820 -0.002 0.000 2.304 125 A HA 0.644 4.964 4.320 0.000 0.000 0.323 125 A C -0.765 176.861 177.584 0.069 0.000 1.195 125 A CA -0.660 51.395 52.037 0.030 0.000 0.826 125 A CB 1.273 20.288 19.000 0.025 0.000 1.184 125 A HN 0.500 nan 8.150 nan 0.000 0.496 126 V N 2.993 122.975 119.914 0.113 0.000 2.448 126 V HA 0.389 4.509 4.120 0.000 0.000 0.295 126 V C -0.799 175.430 176.094 0.225 0.000 1.025 126 V CA -0.366 62.041 62.300 0.179 0.000 0.859 126 V CB 1.299 33.197 31.823 0.124 0.000 0.988 126 V HN 0.809 nan 8.190 nan 0.000 0.431 127 F N 4.658 124.696 119.950 0.148 0.000 2.408 127 F HA 0.801 5.328 4.527 0.000 0.000 0.344 127 F C 0.228 176.112 175.800 0.140 0.000 1.112 127 F CA -0.169 57.914 58.000 0.137 0.000 1.096 127 F CB 1.069 40.157 39.000 0.146 0.000 1.129 127 F HN 0.601 nan 8.300 nan 0.000 0.486 128 A N 6.504 129.165 122.820 -0.265 0.000 2.539 128 A HA 0.776 5.096 4.320 0.000 0.000 0.296 128 A C -3.002 174.504 177.584 -0.130 0.000 1.073 128 A CA -1.913 50.074 52.037 -0.085 0.000 0.700 128 A CB 1.403 20.387 19.000 -0.027 0.000 1.296 128 A HN 0.479 nan 8.150 nan 0.000 0.405 129 P HA 0.340 nan 4.420 nan 0.000 0.272 129 P C -0.570 176.584 177.300 -0.243 0.000 1.223 129 P CA -0.107 62.813 63.100 -0.301 0.000 0.784 129 P CB 0.931 32.483 31.700 -0.246 0.000 0.923 130 V N 3.822 123.556 119.914 -0.300 0.000 2.680 130 V HA 0.499 4.620 4.120 0.000 0.000 0.309 130 V C -0.588 175.406 176.094 -0.166 0.000 1.052 130 V CA -1.039 61.154 62.300 -0.178 0.000 0.908 130 V CB 1.362 33.103 31.823 -0.136 0.000 1.001 130 V HN 0.312 nan 8.190 nan 0.000 0.431 131 I N 5.455 125.958 120.570 -0.112 0.000 2.404 131 I HA 0.459 4.629 4.170 0.000 0.000 0.293 131 I C -0.297 175.780 176.117 -0.067 0.000 0.992 131 I CA -0.463 60.783 61.300 -0.090 0.000 1.149 131 I CB 1.792 39.750 38.000 -0.070 0.000 1.315 131 I HN 0.540 nan 8.210 nan 0.000 0.446 132 Q N 7.272 127.036 119.800 -0.060 0.000 2.431 132 Q HA 0.360 4.700 4.340 0.000 0.000 0.249 132 Q C -2.164 173.814 176.000 -0.036 0.000 1.025 132 Q CA -1.819 53.958 55.803 -0.043 0.000 0.835 132 Q CB 1.155 29.870 28.738 -0.038 0.000 1.207 132 Q HN 0.412 nan 8.270 nan 0.000 0.490 133 P HA 0.098 nan 4.420 nan 0.000 0.272 133 P C -0.397 176.891 177.300 -0.020 0.000 1.223 133 P CA -0.304 62.781 63.100 -0.025 0.000 0.784 133 P CB 0.521 32.207 31.700 -0.022 0.000 0.923 134 K N 2.787 123.177 120.400 -0.017 0.000 2.451 134 K HA 0.141 4.461 4.320 0.000 0.000 0.280 134 K C 0.350 176.942 176.600 -0.013 0.000 1.020 134 K CA -0.075 56.203 56.287 -0.014 0.000 1.008 134 K CB -0.466 32.027 32.500 -0.012 0.000 0.917 134 K HN 0.407 nan 8.250 nan 0.000 0.478 135 I N 2.692 123.255 120.570 -0.011 0.000 2.315 135 I HA 0.295 4.465 4.170 0.000 0.000 0.291 135 I C 0.368 176.480 176.117 -0.008 0.000 1.006 135 I CA -0.524 60.770 61.300 -0.010 0.000 1.265 135 I CB 1.116 39.110 38.000 -0.010 0.000 1.387 135 I HN 0.847 nan 8.210 nan 0.000 0.475 136 E N 5.777 125.972 120.200 -0.008 0.000 2.185 136 E HA 0.218 4.568 4.350 0.000 0.000 0.261 136 E C -0.645 175.952 176.600 -0.006 0.000 0.879 136 E CA -0.535 55.861 56.400 -0.007 0.000 0.756 136 E CB 1.699 31.395 29.700 -0.007 0.000 1.152 136 E HN 0.632 nan 8.360 nan 0.000 0.416 137 E N 4.202 124.399 120.200 -0.005 0.000 2.354 137 E HA 0.171 4.521 4.350 0.000 0.000 0.269 137 E C -0.695 175.902 176.600 -0.005 0.000 1.036 137 E CA -0.049 56.348 56.400 -0.005 0.000 0.876 137 E CB 0.766 30.463 29.700 -0.004 0.000 1.009 137 E HN 0.391 nan 8.360 nan 0.000 0.416 138 R N 2.192 122.689 120.500 -0.004 0.000 2.795 138 R HA 0.485 4.825 4.340 0.000 0.000 0.275 138 R C -0.227 176.071 176.300 -0.004 0.000 0.981 138 R CA -0.319 55.779 56.100 -0.004 0.000 0.917 138 R CB 1.776 32.074 30.300 -0.004 0.000 1.202 138 R HN 0.589 nan 8.270 nan 0.000 0.469 139 A N 0.845 123.663 122.820 -0.003 0.000 2.115 139 A HA 0.248 4.568 4.320 0.000 0.000 0.211 139 A C 0.664 178.246 177.584 -0.003 0.000 1.169 139 A CA 0.799 52.834 52.037 -0.003 0.000 0.787 139 A CB 0.177 19.176 19.000 -0.003 0.000 0.858 139 A HN 0.562 nan 8.150 nan 0.000 0.474 140 K N -0.353 120.045 120.400 -0.003 0.000 2.435 140 K HA 0.688 5.008 4.320 0.000 0.000 0.251 140 K C -0.860 175.738 176.600 -0.003 0.000 0.954 140 K CA -0.775 55.510 56.287 -0.003 0.000 0.820 140 K CB 0.618 33.116 32.500 -0.003 0.000 1.292 140 K HN 0.126 nan 8.250 nan 0.000 0.436 141 I N 2.310 122.878 120.570 -0.003 0.000 2.618 141 I HA 0.116 4.286 4.170 0.000 0.000 0.284 141 I C 0.869 176.984 176.117 -0.003 0.000 1.146 141 I CA 0.746 62.044 61.300 -0.003 0.000 1.425 141 I CB 1.029 39.027 38.000 -0.003 0.000 1.383 141 I HN 0.704 nan 8.210 nan 0.000 0.562 142 S N 0.000 115.698 115.700 -0.004 0.000 2.498 142 S HA 0.000 4.470 4.470 0.000 0.000 0.327 142 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 142 S CB 0.000 63.198 63.200 -0.004 0.000 0.593 142 S HN 0.000 nan 8.310 nan 0.000 0.517