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 3mdx_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 RAKXXXXXRG AGGF 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 0.000 177.540 177.584 -0.074 0.000 1.274 8 A CA 0.000 52.009 52.037 -0.047 0.000 0.836 8 A CB 0.000 18.946 19.000 -0.091 0.000 0.831 9 P HA 0.510 nan 4.420 nan 0.000 0.270 9 P C -0.591 176.555 177.300 -0.257 0.000 1.223 9 P CA 0.210 63.181 63.100 -0.214 0.000 0.785 9 P CB 0.355 31.747 31.700 -0.512 0.000 0.923 10 T N 1.580 116.018 114.554 -0.193 0.000 2.807 10 T HA 0.367 4.716 4.350 -0.002 0.000 0.279 10 T C -0.419 174.180 174.700 -0.169 0.000 0.993 10 T CA -0.462 61.529 62.100 -0.181 0.000 0.970 10 T CB 1.083 69.898 68.868 -0.088 0.000 0.950 10 T HN 0.315 nan 8.240 nan 0.000 0.441 11 L N 3.807 124.892 121.223 -0.229 0.000 2.257 11 L HA 0.706 5.045 4.340 -0.002 0.000 0.290 11 L C 0.500 177.345 176.870 -0.043 0.000 1.044 11 L CA -0.006 54.772 54.840 -0.103 0.000 0.810 11 L CB 0.353 42.304 42.059 -0.179 0.000 1.193 11 L HN 0.729 nan 8.230 nan 0.000 0.425 12 G N 6.105 114.909 108.800 0.006 0.000 2.415 12 G HA2 0.559 4.518 3.960 -0.002 0.000 0.269 12 G HA3 0.559 4.518 3.960 -0.002 0.000 0.269 12 G C -0.685 174.220 174.900 0.007 0.000 1.209 12 G CA -0.475 44.626 45.100 0.001 0.000 0.835 12 G HN 0.649 nan 8.290 nan 0.000 0.534 13 I N 1.987 122.552 120.570 -0.007 0.000 2.478 13 I HA 0.286 4.455 4.170 -0.002 0.000 0.287 13 I C -0.533 175.573 176.117 -0.018 0.000 1.042 13 I CA -0.533 60.761 61.300 -0.010 0.000 1.067 13 I CB 2.160 40.149 38.000 -0.019 0.000 1.233 13 I HN 0.213 nan 8.210 nan 0.000 0.431 14 I N 5.853 126.411 120.570 -0.021 0.000 2.321 14 I HA 0.372 4.541 4.170 -0.002 0.000 0.291 14 I C 0.327 176.418 176.117 -0.044 0.000 0.998 14 I CA -0.552 60.731 61.300 -0.029 0.000 1.227 14 I CB 1.348 39.331 38.000 -0.028 0.000 1.368 14 I HN 0.518 nan 8.210 nan 0.000 0.466 15 R N 7.208 127.678 120.500 -0.050 0.000 2.221 15 R HA 0.493 4.832 4.340 -0.002 0.000 0.327 15 R C -0.831 175.417 176.300 -0.087 0.000 1.033 15 R CA -0.525 55.530 56.100 -0.074 0.000 0.887 15 R CB 0.715 30.978 30.300 -0.061 0.000 1.057 15 R HN 0.616 nan 8.270 nan 0.000 0.455 16 L N 2.860 123.995 121.223 -0.147 0.000 2.456 16 L HA 0.128 4.467 4.340 -0.002 0.000 0.257 16 L C 1.670 178.448 176.870 -0.154 0.000 1.162 16 L CA -0.321 54.429 54.840 -0.150 0.000 0.808 16 L CB 0.817 42.749 42.059 -0.213 0.000 1.136 16 L HN 0.692 nan 8.230 nan 0.000 0.466 17 E N 0.518 120.705 120.200 -0.022 0.000 2.085 17 E HA -0.261 4.088 4.350 -0.002 0.000 0.194 17 E C 1.912 178.536 176.600 0.041 0.000 0.994 17 E CA 1.819 58.237 56.400 0.029 0.000 0.801 17 E CB -0.010 29.739 29.700 0.082 0.000 0.743 17 E HN 0.663 nan 8.360 nan 0.000 0.453 18 H N -1.369 117.702 119.070 0.002 0.000 2.559 18 H HA 0.197 4.752 4.556 -0.002 0.000 0.273 18 H C 1.256 176.586 175.328 0.003 0.000 1.000 18 H CA 1.045 57.095 56.048 0.002 0.000 1.195 18 H CB -0.253 29.512 29.762 0.004 0.000 1.368 18 H HN 0.249 nan 8.280 nan 0.000 0.592 19 A N 0.825 123.515 122.820 -0.216 0.000 2.308 19 A HA 0.246 4.565 4.320 -0.002 0.000 0.217 19 A C 1.521 179.066 177.584 -0.065 0.000 1.216 19 A CA 0.294 52.251 52.037 -0.132 0.000 0.864 19 A CB -0.470 18.423 19.000 -0.179 0.000 0.902 19 A HN 0.537 nan 8.150 nan 0.000 0.499 20 K N -0.046 120.327 120.400 -0.045 0.000 2.484 20 K HA 0.409 4.728 4.320 -0.002 0.000 0.280 20 K C 1.416 178.009 176.600 -0.011 0.000 1.013 20 K CA 0.517 56.790 56.287 -0.023 0.000 1.029 20 K CB -0.891 31.603 32.500 -0.010 0.000 0.902 20 K HN 1.840 nan 8.250 nan 0.000 0.481 21 G N 0.419 109.212 108.800 -0.012 0.000 2.241 21 G HA2 -0.206 3.753 3.960 -0.002 0.000 0.244 21 G HA3 -0.206 3.753 3.960 -0.002 0.000 0.244 21 G C 0.304 175.199 174.900 -0.009 0.000 0.998 21 G CA 0.290 45.386 45.100 -0.007 0.000 0.621 21 G HN 0.745 nan 8.290 nan 0.000 0.519 22 L N 1.361 122.576 121.223 -0.013 0.000 2.399 22 L HA 0.451 4.790 4.340 -0.002 0.000 0.266 22 L C -0.008 176.851 176.870 -0.019 0.000 1.114 22 L CA -1.089 53.743 54.840 -0.013 0.000 0.804 22 L CB 0.603 42.653 42.059 -0.015 0.000 1.146 22 L HN -0.008 nan 8.230 nan 0.000 0.451 23 D N 2.216 122.606 120.400 -0.017 0.000 2.424 23 D HA 0.223 4.862 4.640 -0.002 0.000 0.244 23 D C 0.167 176.450 176.300 -0.029 0.000 1.134 23 D CA 0.055 54.042 54.000 -0.021 0.000 0.881 23 D CB 0.940 41.728 40.800 -0.019 0.000 1.191 23 D HN 0.224 nan 8.370 nan 0.000 0.445 24 L N 3.135 124.337 121.223 -0.034 0.000 2.473 24 L HA 0.171 4.510 4.340 -0.002 0.000 0.268 24 L C -1.685 175.151 176.870 -0.057 0.000 1.215 24 L CA -1.543 53.271 54.840 -0.044 0.000 0.823 24 L CB -0.154 41.879 42.059 -0.044 0.000 1.099 24 L HN 0.163 nan 8.230 nan 0.000 0.483 25 P HA 0.187 nan 4.420 nan 0.000 0.267 25 P C -1.107 176.104 177.300 -0.148 0.000 1.200 25 P CA 0.021 63.054 63.100 -0.113 0.000 0.772 25 P CB 0.706 32.332 31.700 -0.123 0.000 0.855 26 A N 2.074 124.779 122.820 -0.192 0.000 2.604 26 A HA 0.540 4.859 4.320 -0.002 0.000 0.295 26 A C -1.671 175.763 177.584 -0.249 0.000 1.067 26 A CA -0.602 51.325 52.037 -0.182 0.000 0.683 26 A CB 0.597 19.560 19.000 -0.062 0.000 1.281 26 A HN 0.355 nan 8.150 nan 0.000 0.407 27 Y N 0.918 121.206 120.300 -0.021 0.000 2.377 27 Y HA 0.415 4.964 4.550 -0.001 0.000 0.330 27 Y C 1.942 177.836 175.900 -0.009 0.000 1.108 27 Y CA 1.110 59.202 58.100 -0.013 0.000 1.308 27 Y CB 0.771 39.220 38.460 -0.019 0.000 1.216 27 Y HN 1.006 nan 8.280 nan 0.000 0.518 28 E N 1.606 121.882 120.200 0.126 0.000 2.077 28 E HA -0.046 4.303 4.350 -0.002 0.000 0.193 28 E C 0.934 177.576 176.600 0.071 0.000 0.989 28 E CA 1.799 58.243 56.400 0.073 0.000 0.800 28 E CB -0.387 29.346 29.700 0.055 0.000 0.746 28 E HN 0.650 nan 8.360 nan 0.000 0.452 29 T N -6.583 108.022 114.554 0.085 0.000 2.812 29 T HA 0.675 5.024 4.350 -0.002 0.000 0.294 29 T C 1.282 176.003 174.700 0.034 0.000 1.159 29 T CA 0.152 62.282 62.100 0.050 0.000 1.008 29 T CB 1.388 70.275 68.868 0.031 0.000 1.289 29 T HN 0.531 nan 8.240 nan 0.000 0.514 30 A N 0.021 122.842 122.820 0.001 0.000 2.070 30 A HA 0.254 4.573 4.320 -0.002 0.000 0.220 30 A C 2.151 179.706 177.584 -0.048 0.000 1.159 30 A CA 1.700 53.715 52.037 -0.037 0.000 0.656 30 A CB -1.381 17.600 19.000 -0.032 0.000 0.800 30 A HN 1.195 nan 8.150 nan 0.000 0.453 31 G N -0.876 107.914 108.800 -0.017 0.000 2.777 31 G HA2 0.219 4.178 3.960 -0.002 0.000 0.211 31 G HA3 0.219 4.178 3.960 -0.002 0.000 0.211 31 G C 0.656 175.558 174.900 0.004 0.000 1.149 31 G CA 0.509 45.602 45.100 -0.012 0.000 0.785 31 G HN 0.410 nan 8.290 nan 0.000 0.536 32 S N 0.101 115.822 115.700 0.035 0.000 2.568 32 S HA 0.412 4.881 4.470 -0.002 0.000 0.282 32 S C 1.403 176.065 174.600 0.103 0.000 1.338 32 S CA 0.074 58.337 58.200 0.104 0.000 1.045 32 S CB 1.686 65.018 63.200 0.221 0.000 0.873 32 S HN 0.390 nan 8.310 nan 0.000 0.516 33 A N 2.493 125.395 122.820 0.136 0.000 2.044 33 A HA 0.504 4.823 4.320 -0.002 0.000 0.213 33 A C 1.037 178.792 177.584 0.285 0.000 1.169 33 A CA 0.628 52.750 52.037 0.141 0.000 0.724 33 A CB -0.211 18.843 19.000 0.091 0.000 0.840 33 A HN 0.834 nan 8.150 nan 0.000 0.463 34 G N -1.360 107.615 108.800 0.291 0.000 2.658 34 G HA2 0.582 4.541 3.960 -0.002 0.000 0.292 34 G HA3 0.582 4.541 3.960 -0.002 0.000 0.292 34 G C -0.828 174.084 174.900 0.021 0.000 1.320 34 G CA -0.774 44.448 45.100 0.203 0.000 0.933 34 G HN 0.088 nan 8.290 nan 0.000 0.476 35 M N 1.266 120.757 119.600 -0.181 0.000 2.311 35 M HA 0.295 4.774 4.480 -0.002 0.000 0.325 35 M C -1.171 175.053 176.300 -0.126 0.000 1.061 35 M CA -0.910 54.209 55.300 -0.302 0.000 0.957 35 M CB 2.088 34.389 32.600 -0.498 0.000 1.646 35 M HN 0.323 nan 8.290 nan 0.000 0.434 36 D N 3.373 123.721 120.400 -0.086 0.000 2.382 36 D HA 0.357 4.996 4.640 -0.002 0.000 0.245 36 D C -0.559 175.717 176.300 -0.040 0.000 1.120 36 D CA 0.283 54.259 54.000 -0.039 0.000 0.890 36 D CB 0.975 41.765 40.800 -0.017 0.000 1.201 36 D HN 0.424 nan 8.370 nan 0.000 0.433 37 L N 2.233 123.447 121.223 -0.014 0.000 2.325 37 L HA 0.483 4.822 4.340 -0.002 0.000 0.278 37 L C 0.683 177.560 176.870 0.011 0.000 1.023 37 L CA -0.768 54.069 54.840 -0.005 0.000 0.811 37 L CB 1.503 43.566 42.059 0.008 0.000 1.249 37 L HN 0.071 nan 8.230 nan 0.000 0.431 38 R N 1.379 121.885 120.500 0.011 0.000 2.664 38 R HA 0.663 5.002 4.340 -0.002 0.000 0.286 38 R C -0.483 175.837 176.300 0.033 0.000 0.967 38 R CA -0.841 55.272 56.100 0.022 0.000 0.933 38 R CB 1.958 32.265 30.300 0.011 0.000 1.146 38 R HN 0.710 nan 8.270 nan 0.000 0.468 39 A N 1.371 124.217 122.820 0.043 0.000 2.451 39 A HA 0.379 4.698 4.320 -0.002 0.000 0.266 39 A C 0.420 178.037 177.584 0.056 0.000 1.119 39 A CA -0.085 51.985 52.037 0.054 0.000 0.786 39 A CB 0.223 19.256 19.000 0.054 0.000 1.061 39 A HN 0.822 nan 8.150 nan 0.000 0.503 40 A N 3.506 126.377 122.820 0.085 0.000 3.181 40 A HA 0.479 4.798 4.320 -0.002 0.000 0.293 40 A C 0.586 178.263 177.584 0.155 0.000 1.346 40 A CA 0.101 52.209 52.037 0.120 0.000 1.018 40 A CB -1.078 18.003 19.000 0.133 0.000 1.093 40 A HN 1.692 nan 8.150 nan 0.000 0.629 41 V N -2.621 117.342 119.914 0.082 0.000 3.214 41 V HA 0.775 4.894 4.120 -0.002 0.000 0.306 41 V C 0.733 176.848 176.094 0.035 0.000 1.078 41 V CA -0.695 61.633 62.300 0.046 0.000 1.077 41 V CB 0.597 32.434 31.823 0.023 0.000 1.121 41 V HN 0.832 nan 8.190 nan 0.000 0.468 42 A N 1.127 123.954 122.820 0.011 0.000 2.531 42 A HA 0.278 4.598 4.320 -0.002 0.000 0.236 42 A C 0.440 178.028 177.584 0.007 0.000 1.062 42 A CA 0.159 52.201 52.037 0.008 0.000 0.760 42 A CB -0.422 18.574 19.000 -0.007 0.000 0.995 42 A HN 1.122 nan 8.150 nan 0.000 0.501 43 E N 1.332 121.538 120.200 0.009 0.000 2.437 43 E HA 0.175 4.525 4.350 -0.002 0.000 0.263 43 E C -0.157 176.440 176.600 -0.004 0.000 1.030 43 E CA 0.911 57.313 56.400 0.003 0.000 0.934 43 E CB 0.162 29.865 29.700 0.005 0.000 0.943 43 E HN 0.649 nan 8.360 nan 0.000 0.444 44 D N 0.963 121.358 120.400 -0.009 0.000 3.090 44 D HA -0.231 4.408 4.640 -0.002 0.000 0.215 44 D C -0.434 175.857 176.300 -0.015 0.000 1.140 44 D CA 1.020 55.012 54.000 -0.012 0.000 0.937 44 D CB -1.058 39.736 40.800 -0.009 0.000 1.108 44 D HN 0.508 nan 8.370 nan 0.000 0.420 45 R N 0.837 121.327 120.500 -0.017 0.000 2.437 45 R HA 0.302 4.641 4.340 -0.002 0.000 0.310 45 R C -0.690 175.593 176.300 -0.030 0.000 0.955 45 R CA -0.485 55.603 56.100 -0.020 0.000 0.851 45 R CB 0.992 31.282 30.300 -0.016 0.000 1.161 45 R HN -0.219 nan 8.270 nan 0.000 0.446 46 Q N 5.221 125.000 119.800 -0.036 0.000 2.398 46 Q HA 0.291 4.630 4.340 -0.002 0.000 0.251 46 Q C -0.440 175.531 176.000 -0.048 0.000 0.999 46 Q CA -0.369 55.402 55.803 -0.053 0.000 0.874 46 Q CB 1.669 30.375 28.738 -0.054 0.000 1.215 46 Q HN 0.624 nan 8.270 nan 0.000 0.470 47 I N 2.313 122.853 120.570 -0.050 0.000 2.342 47 I HA 0.193 4.362 4.170 -0.002 0.000 0.291 47 I C 0.013 176.108 176.117 -0.036 0.000 1.010 47 I CA -0.709 60.573 61.300 -0.030 0.000 1.308 47 I CB 1.322 39.316 38.000 -0.010 0.000 1.400 47 I HN 0.125 nan 8.210 nan 0.000 0.488 48 V N 7.613 127.518 119.914 -0.014 0.000 2.383 48 V HA 0.266 4.386 4.120 -0.002 0.000 0.275 48 V C -0.238 175.879 176.094 0.038 0.000 1.036 48 V CA -0.547 61.752 62.300 -0.002 0.000 0.889 48 V CB 1.519 33.341 31.823 -0.002 0.000 0.985 48 V HN 0.377 nan 8.190 nan 0.000 0.459 49 L N 6.933 128.208 121.223 0.087 0.000 2.318 49 L HA 0.542 4.881 4.340 -0.002 0.000 0.277 49 L C -0.340 176.595 176.870 0.109 0.000 1.008 49 L CA 0.240 55.151 54.840 0.117 0.000 0.846 49 L CB 0.954 43.133 42.059 0.199 0.000 1.220 49 L HN 0.494 nan 8.230 nan 0.000 0.423 50 L N 5.532 126.793 121.223 0.063 0.000 2.456 50 L HA 0.464 4.803 4.340 -0.002 0.000 0.257 50 L C -1.892 175.001 176.870 0.038 0.000 1.162 50 L CA -2.014 52.855 54.840 0.048 0.000 0.808 50 L CB 0.419 42.495 42.059 0.029 0.000 1.136 50 L HN 0.428 nan 8.230 nan 0.000 0.466 51 P HA 0.014 nan 4.420 nan 0.000 0.262 51 P C 0.610 177.914 177.300 0.006 0.000 1.182 51 P CA 0.951 64.058 63.100 0.012 0.000 0.761 51 P CB 0.569 32.273 31.700 0.007 0.000 0.795 52 G N 2.138 110.938 108.800 -0.001 0.000 2.225 52 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.254 52 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.254 52 G C 0.308 175.208 174.900 0.001 0.000 0.988 52 G CA -0.372 44.727 45.100 -0.003 0.000 0.625 52 G HN 0.498 nan 8.290 nan 0.000 0.527 53 R N 0.612 121.117 120.500 0.008 0.000 2.532 53 R HA 0.674 5.013 4.340 -0.002 0.000 0.272 53 R C 0.771 177.079 176.300 0.014 0.000 1.032 53 R CA -0.295 55.813 56.100 0.013 0.000 1.089 53 R CB 0.938 31.251 30.300 0.021 0.000 1.098 53 R HN 0.748 nan 8.270 nan 0.000 0.526 54 R N -0.863 119.646 120.500 0.014 0.000 2.807 54 R HA 0.667 5.007 4.340 -0.002 0.000 0.276 54 R C -0.921 175.393 176.300 0.022 0.000 0.979 54 R CA -0.711 55.398 56.100 0.015 0.000 0.928 54 R CB 2.133 32.437 30.300 0.007 0.000 1.191 54 R HN 0.514 nan 8.270 nan 0.000 0.471 55 T N 1.427 115.998 114.554 0.028 0.000 2.853 55 T HA 0.371 4.721 4.350 -0.002 0.000 0.311 55 T C -1.312 173.408 174.700 0.033 0.000 1.307 55 T CA -0.749 61.369 62.100 0.031 0.000 1.019 55 T CB 1.357 70.249 68.868 0.039 0.000 1.264 55 T HN 0.489 nan 8.240 nan 0.000 0.497 56 L N 3.045 124.287 121.223 0.032 0.000 2.290 56 L HA 0.596 4.935 4.340 -0.002 0.000 0.284 56 L C -0.380 176.517 176.870 0.044 0.000 1.078 56 L CA -0.807 54.055 54.840 0.036 0.000 0.815 56 L CB 1.399 43.479 42.059 0.036 0.000 1.162 56 L HN 0.335 nan 8.230 nan 0.000 0.435 57 V N 5.213 125.159 119.914 0.053 0.000 2.370 57 V HA 0.333 4.453 4.120 -0.002 0.000 0.283 57 V C -1.953 174.185 176.094 0.073 0.000 1.023 57 V CA -1.713 60.624 62.300 0.062 0.000 0.857 57 V CB 1.396 33.261 31.823 0.071 0.000 0.985 57 V HN 0.610 nan 8.190 nan 0.000 0.443 58 P HA 0.151 nan 4.420 nan 0.000 0.275 58 P C 0.606 177.985 177.300 0.132 0.000 1.227 58 P CA -0.008 63.172 63.100 0.133 0.000 0.781 58 P CB 1.285 33.086 31.700 0.169 0.000 0.906 59 T N -2.132 112.488 114.554 0.110 0.000 3.037 59 T HA 0.219 4.568 4.350 -0.002 0.000 0.251 59 T C 1.387 176.080 174.700 -0.011 0.000 1.079 59 T CA 0.733 62.866 62.100 0.056 0.000 1.067 59 T CB -0.897 67.994 68.868 0.038 0.000 0.948 59 T HN 0.631 nan 8.240 nan 0.000 0.496 60 G N 1.527 110.296 108.800 -0.053 0.000 2.168 60 G HA2 -0.203 3.756 3.960 -0.002 0.000 0.257 60 G HA3 -0.203 3.756 3.960 -0.002 0.000 0.257 60 G C -0.142 174.622 174.900 -0.227 0.000 0.997 60 G CA 0.502 45.341 45.100 -0.435 0.000 0.708 60 G HN 0.673 nan 8.290 nan 0.000 0.520 61 L N -0.084 121.091 121.223 -0.080 0.000 2.346 61 L HA 0.677 5.016 4.340 -0.002 0.000 0.276 61 L C 0.395 177.261 176.870 -0.006 0.000 1.006 61 L CA -1.154 53.660 54.840 -0.043 0.000 0.817 61 L CB 1.931 43.980 42.059 -0.017 0.000 1.272 61 L HN -0.018 nan 8.230 nan 0.000 0.421 62 I N 3.866 124.426 120.570 -0.018 0.000 2.336 62 I HA 0.342 4.511 4.170 -0.002 0.000 0.292 62 I C -0.346 175.777 176.117 0.009 0.000 0.991 62 I CA -0.441 60.850 61.300 -0.015 0.000 1.227 62 I CB 1.550 39.521 38.000 -0.049 0.000 1.366 62 I HN 0.359 nan 8.210 nan 0.000 0.466 63 L N 6.686 127.937 121.223 0.047 0.000 2.289 63 L HA 0.390 4.729 4.340 -0.002 0.000 0.285 63 L C 0.041 176.952 176.870 0.068 0.000 1.049 63 L CA -0.492 54.393 54.840 0.074 0.000 0.804 63 L CB 0.814 42.950 42.059 0.127 0.000 1.195 63 L HN 0.572 nan 8.230 nan 0.000 0.428 64 E N 4.832 125.072 120.200 0.066 0.000 2.267 64 E HA 0.350 4.699 4.350 -0.002 0.000 0.241 64 E C -0.726 175.943 176.600 0.115 0.000 0.950 64 E CA -0.283 56.158 56.400 0.069 0.000 0.776 64 E CB 1.155 30.880 29.700 0.040 0.000 1.207 64 E HN 0.466 nan 8.360 nan 0.000 0.436 65 I N 4.817 125.476 120.570 0.150 0.000 2.416 65 I HA 0.154 4.323 4.170 -0.002 0.000 0.288 65 I C -1.814 174.416 176.117 0.188 0.000 1.051 65 I CA -2.002 59.426 61.300 0.214 0.000 1.375 65 I CB 0.484 38.589 38.000 0.175 0.000 1.407 65 I HN 0.163 nan 8.210 nan 0.000 0.516 66 P HA 0.020 nan 4.420 nan 0.000 0.274 66 P C -0.832 176.628 177.300 0.266 0.000 1.231 66 P CA -0.474 62.759 63.100 0.222 0.000 0.790 66 P CB 0.649 32.480 31.700 0.218 0.000 0.951 67 Q N 0.676 120.583 119.800 0.178 0.000 2.349 67 Q HA 0.280 4.619 4.340 -0.002 0.000 0.287 67 Q C 1.128 177.194 176.000 0.111 0.000 1.044 67 Q CA 1.451 57.324 55.803 0.117 0.000 0.918 67 Q CB -0.403 28.375 28.738 0.068 0.000 1.242 67 Q HN 0.860 nan 8.270 nan 0.000 0.405 68 G N 2.119 110.895 108.800 -0.040 0.000 2.176 68 G HA2 -0.256 3.704 3.960 -0.002 0.000 0.232 68 G HA3 -0.256 3.704 3.960 -0.002 0.000 0.232 68 G C -0.856 173.651 174.900 -0.655 0.000 0.986 68 G CA 0.059 44.974 45.100 -0.308 0.000 0.643 68 G HN 0.570 nan 8.290 nan 0.000 0.522 69 Y N 0.277 120.505 120.300 -0.119 0.000 2.609 69 Y HA 0.639 5.189 4.550 -0.000 0.000 0.342 69 Y C 0.189 175.908 175.900 -0.301 0.000 1.058 69 Y CA -0.572 57.345 58.100 -0.304 0.000 1.055 69 Y CB 1.617 39.761 38.460 -0.527 0.000 1.292 69 Y HN 0.404 nan 8.280 nan 0.000 0.476 70 E N -0.579 119.476 120.200 -0.242 0.000 2.433 70 E HA 0.826 5.175 4.350 -0.002 0.000 0.273 70 E C -2.102 174.370 176.600 -0.213 0.000 0.950 70 E CA -1.104 55.196 56.400 -0.167 0.000 0.796 70 E CB 2.439 32.080 29.700 -0.099 0.000 1.330 70 E HN 0.273 nan 8.360 nan 0.000 0.455 71 V N 1.175 121.053 119.914 -0.061 0.000 2.540 71 V HA 0.278 4.397 4.120 -0.002 0.000 0.302 71 V C -0.791 175.312 176.094 0.015 0.000 1.035 71 V CA -0.686 61.626 62.300 0.020 0.000 0.873 71 V CB 1.602 33.486 31.823 0.102 0.000 0.992 71 V HN 0.626 nan 8.190 nan 0.000 0.428 72 Q N 4.307 124.126 119.800 0.032 0.000 2.307 72 Q HA 0.535 4.874 4.340 -0.002 0.000 0.262 72 Q C -1.066 174.953 176.000 0.031 0.000 0.961 72 Q CA -0.678 55.138 55.803 0.021 0.000 0.882 72 Q CB 2.242 30.995 28.738 0.024 0.000 1.264 72 Q HN 0.491 nan 8.270 nan 0.000 0.446 73 I N 3.771 124.351 120.570 0.016 0.000 2.297 73 I HA 0.317 4.486 4.170 -0.002 0.000 0.291 73 I C 0.234 176.360 176.117 0.015 0.000 1.033 73 I CA 0.025 61.336 61.300 0.018 0.000 1.253 73 I CB 0.360 38.366 38.000 0.009 0.000 1.396 73 I HN 0.499 nan 8.210 nan 0.000 0.476 74 R N 6.516 127.028 120.500 0.020 0.000 2.832 74 R HA 0.598 4.937 4.340 -0.002 0.000 0.271 74 R C -2.552 173.757 176.300 0.016 0.000 0.996 74 R CA -1.783 54.328 56.100 0.018 0.000 0.977 74 R CB 1.439 31.754 30.300 0.026 0.000 1.168 74 R HN 0.251 nan 8.270 nan 0.000 0.482 75 P HA 0.122 nan 4.420 nan 0.000 0.274 75 P C -0.841 176.468 177.300 0.014 0.000 1.231 75 P CA -0.355 62.750 63.100 0.007 0.000 0.790 75 P CB 0.609 32.310 31.700 0.002 0.000 0.951 76 R N 1.107 121.615 120.500 0.014 0.000 2.347 76 R HA 0.104 4.443 4.340 -0.002 0.000 0.304 76 R C 1.517 177.833 176.300 0.027 0.000 1.072 76 R CA 0.122 56.236 56.100 0.023 0.000 0.980 76 R CB 0.373 30.690 30.300 0.028 0.000 0.986 76 R HN 0.601 nan 8.270 nan 0.000 0.448 77 S N 2.393 118.113 115.700 0.034 0.000 2.368 77 S HA -0.135 4.334 4.470 -0.002 0.000 0.225 77 S C 1.977 176.624 174.600 0.078 0.000 1.030 77 S CA 1.074 59.300 58.200 0.044 0.000 0.999 77 S CB -0.326 62.891 63.200 0.028 0.000 0.844 77 S HN 0.776 nan 8.310 nan 0.000 0.459 78 G N 1.950 110.797 108.800 0.079 0.000 2.402 78 G HA2 0.003 3.962 3.960 -0.002 0.000 0.216 78 G HA3 0.003 3.962 3.960 -0.002 0.000 0.216 78 G C 1.494 176.464 174.900 0.116 0.000 1.162 78 G CA 0.822 45.996 45.100 0.122 0.000 0.777 78 G HN 0.488 nan 8.290 nan 0.000 0.539 79 L N 0.673 121.931 121.223 0.058 0.000 2.042 79 L HA -0.116 4.223 4.340 -0.002 0.000 0.210 79 L C 3.418 180.253 176.870 -0.058 0.000 1.076 79 L CA 1.098 55.931 54.840 -0.011 0.000 0.749 79 L CB -0.466 41.556 42.059 -0.061 0.000 0.893 79 L HN 0.325 nan 8.230 nan 0.000 0.432 80 A N -0.102 122.713 122.820 -0.009 0.000 1.877 80 A HA -0.263 4.056 4.320 -0.002 0.000 0.216 80 A C 2.154 179.761 177.584 0.037 0.000 1.186 80 A CA 1.603 53.635 52.037 -0.008 0.000 0.620 80 A CB -0.783 18.231 19.000 0.023 0.000 0.822 80 A HN 0.384 nan 8.150 nan 0.000 0.443 81 F N 1.198 121.129 119.950 -0.032 0.000 2.084 81 F HA -0.053 4.473 4.527 -0.002 0.000 0.296 81 F C 2.656 178.447 175.800 -0.015 0.000 1.111 81 F CA 2.674 60.663 58.000 -0.019 0.000 1.224 81 F CB -0.621 38.374 39.000 -0.007 0.000 0.991 81 F HN 0.247 nan 8.300 nan 0.000 0.471 82 K N 0.121 120.424 120.400 -0.162 0.000 2.097 82 K HA -0.070 4.249 4.320 -0.002 0.000 0.205 82 K C 1.634 178.112 176.600 -0.202 0.000 1.050 82 K CA 2.045 58.187 56.287 -0.241 0.000 0.938 82 K CB -1.323 31.178 32.500 0.002 0.000 0.718 82 K HN 0.659 nan 8.250 nan 0.000 0.442 83 N N -2.628 115.984 118.700 -0.147 0.000 2.210 83 N HA 0.266 5.005 4.740 -0.002 0.000 0.203 83 N C 0.953 176.355 175.510 -0.181 0.000 1.175 83 N CA 0.386 53.352 53.050 -0.140 0.000 0.894 83 N CB 1.404 39.791 38.487 -0.167 0.000 1.041 83 N HN 0.511 nan 8.380 nan 0.000 0.506 84 G N 0.884 109.581 108.800 -0.171 0.000 2.160 84 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.251 84 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.251 84 G C -0.219 174.580 174.900 -0.169 0.000 1.008 84 G CA -0.166 44.851 45.100 -0.138 0.000 0.724 84 G HN 0.179 nan 8.290 nan 0.000 0.514 85 I N 0.769 121.183 120.570 -0.260 0.000 2.395 85 I HA 0.598 4.767 4.170 -0.002 0.000 0.289 85 I C 0.747 176.759 176.117 -0.175 0.000 1.023 85 I CA 0.324 61.439 61.300 -0.308 0.000 1.350 85 I CB 1.203 38.834 38.000 -0.616 0.000 1.409 85 I HN 0.164 nan 8.210 nan 0.000 0.507 86 T N 5.121 119.603 114.554 -0.119 0.000 2.778 86 T HA 0.291 4.640 4.350 -0.002 0.000 0.293 86 T C -1.120 173.551 174.700 -0.047 0.000 1.144 86 T CA -0.358 61.702 62.100 -0.067 0.000 1.010 86 T CB 1.568 70.412 68.868 -0.042 0.000 1.325 86 T HN 0.690 nan 8.240 nan 0.000 0.515 87 C N 3.408 122.693 119.300 -0.025 0.000 2.303 87 C HA 0.553 5.012 4.460 -0.002 0.000 0.341 87 C C 1.884 176.866 174.990 -0.012 0.000 1.244 87 C CA -0.683 58.327 59.018 -0.014 0.000 1.765 87 C CB -1.310 26.427 27.740 -0.005 0.000 2.379 87 C HN 0.898 nan 8.230 nan 0.000 0.530 88 L N 5.519 126.735 121.223 -0.012 0.000 2.093 88 L HA 0.022 4.361 4.340 -0.002 0.000 0.208 88 L C 2.085 178.951 176.870 -0.008 0.000 1.085 88 L CA 2.033 56.867 54.840 -0.010 0.000 0.755 88 L CB -0.432 41.622 42.059 -0.009 0.000 0.904 88 L HN 0.901 nan 8.230 nan 0.000 0.435 89 N N -1.435 117.259 118.700 -0.009 0.000 2.322 89 N HA -0.026 4.713 4.740 -0.002 0.000 0.216 89 N C 0.380 175.884 175.510 -0.011 0.000 1.144 89 N CA 0.188 53.231 53.050 -0.012 0.000 0.830 89 N CB -1.025 37.450 38.487 -0.019 0.000 1.034 89 N HN 0.227 nan 8.380 nan 0.000 0.484 90 T N 2.578 117.128 114.554 -0.006 0.000 2.930 90 T HA 0.161 4.510 4.350 -0.002 0.000 0.306 90 T C -2.309 172.391 174.700 -0.001 0.000 1.045 90 T CA -0.962 61.136 62.100 -0.003 0.000 1.134 90 T CB 0.305 69.173 68.868 0.000 0.000 0.961 90 T HN 0.209 nan 8.240 nan 0.000 0.545 91 P HA 0.306 nan 4.420 nan 0.000 0.282 91 P C -0.033 177.261 177.300 -0.010 0.000 1.262 91 P CA -0.423 62.676 63.100 -0.001 0.000 0.773 91 P CB 0.572 32.274 31.700 0.003 0.000 0.879 92 G N 2.593 111.385 108.800 -0.014 0.000 2.343 92 G HA2 0.282 4.242 3.960 -0.002 0.000 0.254 92 G HA3 0.282 4.242 3.960 -0.002 0.000 0.254 92 G C -0.183 174.694 174.900 -0.038 0.000 1.277 92 G CA -0.125 44.957 45.100 -0.030 0.000 0.909 92 G HN 0.429 nan 8.290 nan 0.000 0.502 93 T N 3.259 117.779 114.554 -0.055 0.000 2.744 93 T HA 0.421 4.770 4.350 -0.002 0.000 0.291 93 T C 0.336 174.981 174.700 -0.091 0.000 0.957 93 T CA 0.052 62.117 62.100 -0.057 0.000 1.002 93 T CB 0.771 69.608 68.868 -0.051 0.000 0.919 93 T HN 0.332 nan 8.240 nan 0.000 0.468 94 I N 4.155 124.687 120.570 -0.063 0.000 2.389 94 I HA 0.340 4.509 4.170 -0.002 0.000 0.288 94 I C -0.087 176.030 176.117 0.000 0.000 0.999 94 I CA -1.058 60.206 61.300 -0.060 0.000 1.129 94 I CB 1.523 39.525 38.000 0.004 0.000 1.288 94 I HN 0.628 nan 8.210 nan 0.000 0.444 95 D N 3.302 123.717 120.400 0.025 0.000 2.440 95 D HA 0.183 4.822 4.640 -0.002 0.000 0.258 95 D C 0.987 177.345 176.300 0.096 0.000 1.092 95 D CA -0.717 53.308 54.000 0.042 0.000 1.016 95 D CB 1.059 41.873 40.800 0.023 0.000 1.141 95 D HN 0.437 nan 8.370 nan 0.000 0.552 96 S N -1.045 114.699 115.700 0.073 0.000 2.515 96 S HA -0.106 4.363 4.470 -0.002 0.000 0.231 96 S C 0.711 175.366 174.600 0.091 0.000 0.987 96 S CA 0.400 58.654 58.200 0.090 0.000 0.936 96 S CB -0.300 62.949 63.200 0.081 0.000 0.766 96 S HN 0.441 nan 8.310 nan 0.000 0.528 97 D N 0.039 120.496 120.400 0.095 0.000 2.289 97 D HA 0.077 4.717 4.640 -0.002 0.000 0.207 97 D C -0.032 176.338 176.300 0.117 0.000 0.966 97 D CA 0.321 54.374 54.000 0.090 0.000 0.868 97 D CB -0.249 40.599 40.800 0.080 0.000 0.943 97 D HN 0.524 nan 8.370 nan 0.000 0.514 98 Y N 2.220 122.534 120.300 0.023 0.000 2.537 98 Y HA 0.086 4.635 4.550 -0.002 0.000 0.339 98 Y C 0.845 176.761 175.900 0.027 0.000 1.066 98 Y CA 0.056 58.170 58.100 0.023 0.000 1.357 98 Y CB 0.353 38.827 38.460 0.023 0.000 1.175 98 Y HN -0.307 nan 8.280 nan 0.000 0.525 99 R N 4.168 124.347 120.500 -0.535 0.000 2.596 99 R HA 0.249 4.588 4.340 -0.002 0.000 0.369 99 R C 0.480 176.445 176.300 -0.558 0.000 1.042 99 R CA 0.185 56.037 56.100 -0.412 0.000 1.120 99 R CB 0.463 30.650 30.300 -0.188 0.000 1.353 99 R HN 0.836 nan 8.270 nan 0.000 0.564 100 G N 0.597 108.705 108.800 -1.154 0.000 2.599 100 G HA2 0.061 4.020 3.960 -0.002 0.000 0.264 100 G HA3 0.061 4.020 3.960 -0.002 0.000 0.264 100 G C -0.445 174.283 174.900 -0.287 0.000 1.200 100 G CA -0.397 44.318 45.100 -0.641 0.000 0.896 100 G HN 0.150 nan 8.290 nan 0.000 0.536 101 E N -0.665 119.524 120.200 -0.019 0.000 2.414 101 E HA 0.144 4.493 4.350 -0.002 0.000 0.263 101 E C -0.135 176.593 176.600 0.213 0.000 1.000 101 E CA -0.446 56.005 56.400 0.085 0.000 0.914 101 E CB 0.641 30.409 29.700 0.112 0.000 0.948 101 E HN 0.074 nan 8.360 nan 0.000 0.444 102 V N 5.851 125.881 119.914 0.193 0.000 2.470 102 V HA 0.093 4.212 4.120 -0.002 0.000 0.276 102 V C 0.140 176.311 176.094 0.128 0.000 1.040 102 V CA 0.367 62.781 62.300 0.190 0.000 1.008 102 V CB 0.540 32.447 31.823 0.140 0.000 0.990 102 V HN 0.620 nan 8.190 nan 0.000 0.477 103 K N 3.811 124.277 120.400 0.110 0.000 2.316 103 K HA 0.718 5.037 4.320 -0.002 0.000 0.251 103 K C -1.354 175.277 176.600 0.052 0.000 0.934 103 K CA -0.844 55.492 56.287 0.082 0.000 0.802 103 K CB 2.676 35.226 32.500 0.083 0.000 1.171 103 K HN 0.369 nan 8.250 nan 0.000 0.426 104 V N 3.156 123.099 119.914 0.048 0.000 2.398 104 V HA 0.197 4.316 4.120 -0.002 0.000 0.286 104 V C -0.619 175.494 176.094 0.031 0.000 1.026 104 V CA -0.853 61.467 62.300 0.034 0.000 0.868 104 V CB 1.283 33.130 31.823 0.039 0.000 0.982 104 V HN 0.528 nan 8.190 nan 0.000 0.443 105 L N 7.281 128.514 121.223 0.017 0.000 2.328 105 L HA 0.427 4.766 4.340 -0.002 0.000 0.280 105 L C -0.280 176.596 176.870 0.009 0.000 1.111 105 L CA 0.527 55.375 54.840 0.014 0.000 0.909 105 L CB -0.130 41.931 42.059 0.004 0.000 1.277 105 L HN 0.488 nan 8.230 nan 0.000 0.433 106 L N 5.296 126.529 121.223 0.017 0.000 2.350 106 L HA 0.428 4.767 4.340 -0.002 0.000 0.275 106 L C -0.069 176.798 176.870 -0.004 0.000 1.099 106 L CA -0.231 54.611 54.840 0.004 0.000 0.808 106 L CB 1.499 43.573 42.059 0.024 0.000 1.149 106 L HN 0.555 nan 8.230 nan 0.000 0.442 107 I N 2.641 123.193 120.570 -0.030 0.000 2.545 107 I HA 0.308 4.477 4.170 -0.002 0.000 0.292 107 I C -0.691 175.387 176.117 -0.064 0.000 1.040 107 I CA -0.595 60.687 61.300 -0.030 0.000 1.068 107 I CB 2.009 39.995 38.000 -0.023 0.000 1.251 107 I HN 0.542 nan 8.210 nan 0.000 0.424 108 N N 7.635 126.306 118.700 -0.049 0.000 2.462 108 N HA 0.298 5.037 4.740 -0.002 0.000 0.242 108 N C -0.431 175.047 175.510 -0.053 0.000 1.010 108 N CA -0.138 52.868 53.050 -0.072 0.000 0.939 108 N CB 0.733 39.206 38.487 -0.022 0.000 1.127 108 N HN 0.678 nan 8.380 nan 0.000 0.509 109 L N 1.950 123.132 121.223 -0.068 0.000 2.818 109 L HA 0.417 4.756 4.340 -0.002 0.000 0.243 109 L C 1.250 178.090 176.870 -0.051 0.000 1.185 109 L CA -0.458 54.353 54.840 -0.048 0.000 0.988 109 L CB 0.245 42.279 42.059 -0.041 0.000 1.292 109 L HN 0.450 nan 8.230 nan 0.000 0.519 110 G N -1.208 107.556 108.800 -0.060 0.000 2.795 110 G HA2 0.219 4.178 3.960 -0.002 0.000 0.267 110 G HA3 0.219 4.178 3.960 -0.002 0.000 0.267 110 G C -0.164 174.717 174.900 -0.031 0.000 1.362 110 G CA -0.222 44.845 45.100 -0.055 0.000 1.048 110 G HN -0.010 nan 8.290 nan 0.000 0.547 111 D N -0.354 120.030 120.400 -0.027 0.000 2.398 111 D HA 0.127 4.766 4.640 -0.002 0.000 0.210 111 D C -0.283 176.017 176.300 0.001 0.000 1.094 111 D CA 0.238 54.230 54.000 -0.012 0.000 0.839 111 D CB 0.640 41.430 40.800 -0.017 0.000 0.963 111 D HN 0.206 nan 8.370 nan 0.000 0.506 112 D N 1.176 121.584 120.400 0.012 0.000 2.229 112 D HA 0.154 4.793 4.640 -0.002 0.000 0.249 112 D C 0.066 176.405 176.300 0.065 0.000 1.027 112 D CA -0.288 53.734 54.000 0.037 0.000 0.923 112 D CB 1.472 42.308 40.800 0.060 0.000 1.174 112 D HN -0.173 nan 8.370 nan 0.000 0.443 113 D N 0.444 120.881 120.400 0.062 0.000 2.382 113 D HA 0.163 4.802 4.640 -0.002 0.000 0.245 113 D C -0.474 175.913 176.300 0.145 0.000 1.120 113 D CA 0.115 54.163 54.000 0.079 0.000 0.890 113 D CB 0.558 41.380 40.800 0.038 0.000 1.201 113 D HN 0.153 nan 8.370 nan 0.000 0.433 114 F N 2.166 122.110 119.950 -0.010 0.000 2.458 114 F HA 0.358 4.884 4.527 -0.001 0.000 0.336 114 F C -0.205 175.592 175.800 -0.005 0.000 1.114 114 F CA -0.911 57.084 58.000 -0.009 0.000 0.987 114 F CB 1.019 40.014 39.000 -0.008 0.000 1.130 114 F HN -0.037 nan 8.300 nan 0.000 0.458 115 R N 7.184 127.259 120.500 -0.708 0.000 2.255 115 R HA 0.459 4.798 4.340 -0.002 0.000 0.326 115 R C -0.990 174.868 176.300 -0.738 0.000 0.986 115 R CA -0.594 55.185 56.100 -0.535 0.000 0.847 115 R CB 1.217 31.322 30.300 -0.325 0.000 1.111 115 R HN 0.701 nan 8.270 nan 0.000 0.452 116 I N 2.396 122.747 120.570 -0.365 0.000 2.336 116 I HA 0.256 4.425 4.170 -0.002 0.000 0.292 116 I C 0.478 176.524 176.117 -0.118 0.000 0.991 116 I CA -0.126 61.056 61.300 -0.196 0.000 1.227 116 I CB 1.207 39.201 38.000 -0.010 0.000 1.366 116 I HN 0.310 nan 8.210 nan 0.000 0.466 117 E N 4.822 124.968 120.200 -0.090 0.000 2.312 117 E HA 0.400 4.749 4.350 -0.002 0.000 0.267 117 E C -0.701 175.888 176.600 -0.018 0.000 0.894 117 E CA -1.191 55.175 56.400 -0.056 0.000 0.773 117 E CB 2.340 31.999 29.700 -0.069 0.000 1.241 117 E HN 0.412 nan 8.360 nan 0.000 0.432 118 R N 0.399 120.894 120.500 -0.008 0.000 2.538 118 R HA 0.069 4.408 4.340 -0.002 0.000 0.282 118 R C 0.784 177.089 176.300 0.008 0.000 1.009 118 R CA 1.723 57.828 56.100 0.009 0.000 1.063 118 R CB -0.138 30.169 30.300 0.011 0.000 0.945 118 R HN 0.825 nan 8.270 nan 0.000 0.414 119 G N 3.454 112.263 108.800 0.016 0.000 2.217 119 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.246 119 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.246 119 G C 0.269 175.180 174.900 0.018 0.000 0.990 119 G CA 0.205 45.313 45.100 0.014 0.000 0.627 119 G HN 0.625 nan 8.290 nan 0.000 0.522 120 M N 1.680 121.294 119.600 0.023 0.000 2.248 120 M HA 0.361 4.840 4.480 -0.002 0.000 0.345 120 M C 0.765 177.096 176.300 0.050 0.000 1.243 120 M CA -0.036 55.287 55.300 0.038 0.000 1.090 120 M CB 0.268 32.895 32.600 0.044 0.000 1.683 120 M HN 0.273 nan 8.290 nan 0.000 0.450 121 R N 5.863 126.395 120.500 0.053 0.000 2.316 121 R HA 0.193 4.532 4.340 -0.002 0.000 0.314 121 R C 0.669 177.011 176.300 0.071 0.000 1.069 121 R CA 0.020 56.149 56.100 0.049 0.000 0.959 121 R CB 0.056 30.379 30.300 0.039 0.000 0.987 121 R HN 0.802 nan 8.270 nan 0.000 0.446 122 I N -1.523 119.085 120.570 0.062 0.000 4.288 122 I HA 0.485 4.654 4.170 -0.002 0.000 0.331 122 I C 0.285 176.429 176.117 0.044 0.000 1.322 122 I CA -0.235 61.108 61.300 0.072 0.000 1.149 122 I CB 0.814 38.864 38.000 0.084 0.000 1.112 122 I HN 0.472 nan 8.210 nan 0.000 0.403 123 A N 1.663 124.503 122.820 0.033 0.000 2.540 123 A HA 0.654 4.973 4.320 -0.002 0.000 0.291 123 A C -1.741 175.854 177.584 0.018 0.000 1.083 123 A CA -0.668 51.383 52.037 0.023 0.000 0.650 123 A CB 0.973 19.986 19.000 0.022 0.000 1.292 123 A HN 0.354 nan 8.150 nan 0.000 0.435 124 Q N 0.228 120.039 119.800 0.018 0.000 2.375 124 Q HA 0.793 5.132 4.340 -0.002 0.000 0.271 124 Q C -0.582 175.431 176.000 0.023 0.000 1.074 124 Q CA -0.659 55.152 55.803 0.014 0.000 0.808 124 Q CB 2.346 31.097 28.738 0.022 0.000 1.327 124 Q HN 1.631 nan 8.270 nan 0.000 0.441 125 A N 2.364 125.193 122.820 0.015 0.000 2.292 125 A HA 0.650 4.969 4.320 -0.002 0.000 0.319 125 A C -0.723 176.914 177.584 0.087 0.000 1.206 125 A CA -0.657 51.406 52.037 0.043 0.000 0.835 125 A CB 1.324 20.343 19.000 0.032 0.000 1.164 125 A HN 0.525 nan 8.150 nan 0.000 0.505 126 V N 2.751 122.740 119.914 0.125 0.000 2.448 126 V HA 0.409 4.528 4.120 -0.002 0.000 0.295 126 V C -0.814 175.421 176.094 0.235 0.000 1.025 126 V CA -0.376 62.039 62.300 0.190 0.000 0.859 126 V CB 1.354 33.257 31.823 0.134 0.000 0.988 126 V HN 0.808 nan 8.190 nan 0.000 0.431 127 F N 4.299 124.334 119.950 0.143 0.000 2.420 127 F HA 0.808 5.335 4.527 -0.000 0.000 0.342 127 F C 0.224 176.106 175.800 0.138 0.000 1.113 127 F CA -0.170 57.909 58.000 0.132 0.000 1.059 127 F CB 1.145 40.225 39.000 0.134 0.000 1.128 127 F HN 0.616 nan 8.300 nan 0.000 0.475 128 A N 7.013 129.768 122.820 -0.109 0.000 2.572 128 A HA 0.743 5.062 4.320 -0.002 0.000 0.295 128 A C -2.953 174.619 177.584 -0.020 0.000 1.072 128 A CA -1.771 50.282 52.037 0.027 0.000 0.691 128 A CB 1.508 20.517 19.000 0.016 0.000 1.291 128 A HN 0.467 nan 8.150 nan 0.000 0.404 129 P HA 0.310 nan 4.420 nan 0.000 0.269 129 P C -0.554 176.626 177.300 -0.200 0.000 1.215 129 P CA 0.070 63.035 63.100 -0.224 0.000 0.780 129 P CB 1.153 32.742 31.700 -0.184 0.000 0.898 130 V N 3.643 123.395 119.914 -0.270 0.000 2.789 130 V HA 0.587 4.706 4.120 -0.002 0.000 0.311 130 V C -0.206 175.793 176.094 -0.159 0.000 1.073 130 V CA -1.046 61.154 62.300 -0.166 0.000 0.921 130 V CB 1.694 33.441 31.823 -0.127 0.000 1.009 130 V HN 0.475 nan 8.190 nan 0.000 0.426 131 I N 3.000 123.507 120.570 -0.106 0.000 2.646 131 I HA 0.668 4.837 4.170 -0.002 0.000 0.299 131 I C -0.757 175.324 176.117 -0.061 0.000 1.036 131 I CA -0.690 60.559 61.300 -0.086 0.000 1.074 131 I CB 2.279 40.235 38.000 -0.074 0.000 1.258 131 I HN 0.541 nan 8.210 nan 0.000 0.430 132 Q N 5.439 125.208 119.800 -0.052 0.000 2.394 132 Q HA 0.456 4.795 4.340 -0.002 0.000 0.259 132 Q C -2.309 173.673 176.000 -0.030 0.000 1.021 132 Q CA -1.826 53.955 55.803 -0.037 0.000 0.805 132 Q CB 1.349 30.068 28.738 -0.032 0.000 1.226 132 Q HN 0.558 nan 8.270 nan 0.000 0.476 133 P HA 0.039 nan 4.420 nan 0.000 0.272 133 P C -0.616 176.674 177.300 -0.017 0.000 1.230 133 P CA -0.426 62.661 63.100 -0.021 0.000 0.788 133 P CB 1.004 32.693 31.700 -0.019 0.000 0.949 134 K N 1.628 122.019 120.400 -0.014 0.000 2.448 134 K HA 0.154 4.474 4.320 -0.002 0.000 0.278 134 K C -0.419 176.175 176.600 -0.010 0.000 1.009 134 K CA -0.155 56.125 56.287 -0.011 0.000 0.995 134 K CB -0.089 32.405 32.500 -0.010 0.000 0.917 134 K HN 0.373 nan 8.250 nan 0.000 0.481 135 I N 3.906 124.471 120.570 -0.008 0.000 2.321 135 I HA 0.169 4.338 4.170 -0.002 0.000 0.291 135 I C -0.239 175.875 176.117 -0.005 0.000 0.998 135 I CA -0.331 60.965 61.300 -0.006 0.000 1.227 135 I CB 1.463 39.460 38.000 -0.006 0.000 1.368 135 I HN 0.673 nan 8.210 nan 0.000 0.466 136 E N 6.690 126.887 120.200 -0.005 0.000 2.216 136 E HA 0.223 4.572 4.350 -0.002 0.000 0.260 136 E C -0.798 175.800 176.600 -0.003 0.000 0.880 136 E CA -0.641 55.757 56.400 -0.004 0.000 0.765 136 E CB 1.383 31.080 29.700 -0.004 0.000 1.174 136 E HN 0.586 nan 8.360 nan 0.000 0.417 137 E N 4.119 124.318 120.200 -0.002 0.000 2.360 137 E HA 0.159 4.508 4.350 -0.002 0.000 0.269 137 E C -0.655 175.944 176.600 -0.001 0.000 1.022 137 E CA 0.085 56.484 56.400 -0.001 0.000 0.887 137 E CB 0.711 30.410 29.700 -0.001 0.000 0.990 137 E HN 0.420 nan 8.360 nan 0.000 0.426 138 R N 1.685 122.185 120.500 -0.001 0.000 2.837 138 R HA 0.655 4.994 4.340 -0.002 0.000 0.271 138 R C -1.391 174.909 176.300 -0.000 0.000 0.993 138 R CA -0.970 55.129 56.100 -0.001 0.000 0.931 138 R CB 2.067 32.366 30.300 -0.001 0.000 1.206 138 R HN 0.491 nan 8.270 nan 0.000 0.474 139 A N 0.933 123.753 122.820 -0.000 0.000 2.303 139 A HA 0.729 5.048 4.320 -0.002 0.000 0.320 139 A C -0.517 177.067 177.584 0.000 0.000 1.192 139 A CA -0.433 51.605 52.037 0.000 0.000 0.821 139 A CB 1.108 20.108 19.000 0.000 0.000 1.188 139 A HN 0.746 nan 8.150 nan 0.000 0.492 147 G N -0.391 108.390 108.800 -0.031 0.000 2.705 147 G HA2 0.454 4.413 3.960 -0.002 0.000 0.686 147 G HA3 0.454 4.413 3.960 -0.002 0.000 0.686 147 G C 0.220 175.086 174.900 -0.058 0.000 1.285 147 G CA 0.127 45.204 45.100 -0.039 0.000 0.800 147 G HN 1.995 nan 8.290 nan 0.000 0.611 148 A N 0.325 123.105 122.820 -0.066 0.000 2.401 148 A HA 0.881 5.200 4.320 -0.002 0.000 0.259 148 A C 1.542 179.057 177.584 -0.116 0.000 1.103 148 A CA 1.501 53.480 52.037 -0.097 0.000 0.789 148 A CB 0.763 19.712 19.000 -0.084 0.000 1.035 148 A HN 2.863 nan 8.150 nan 0.000 0.491 149 G N 1.102 109.790 108.800 -0.187 0.000 3.259 149 G HA2 0.227 4.186 3.960 -0.002 0.000 0.217 149 G HA3 0.227 4.186 3.960 -0.002 0.000 0.217 149 G C 0.583 175.287 174.900 -0.327 0.000 0.993 149 G CA 0.422 45.397 45.100 -0.208 0.000 0.836 149 G HN 1.516 nan 8.290 nan 0.000 0.514 150 G N -0.445 108.175 108.800 -0.300 0.000 2.537 150 G HA2 0.686 4.645 3.960 -0.002 0.000 0.297 150 G HA3 0.686 4.645 3.960 -0.002 0.000 0.297 150 G C -0.686 173.904 174.900 -0.516 0.000 1.310 150 G CA -0.796 44.149 45.100 -0.257 0.000 1.027 150 G HN 0.188 nan 8.290 nan 0.000 0.505 151 F N 0.000 119.948 119.950 -0.003 0.000 2.286 151 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 151 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 151 F CB 0.000 38.998 39.000 -0.003 0.000 1.145 151 F HN 0.000 nan 8.300 nan 0.000 0.574