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_C DATA FIRST_RESID 8 DATA SEQUENCE APTLGIIRLE HAKGLDLPAY ETAGSAGMDL RAAVAEDRQI VLLPGRRTLV DATA SEQUENCE PTGLILEIPQ GYEVQIRPRS GLAFKNGITC LNTPGTIDSD YRGEVKVLLI DATA SEQUENCE NLGDDDFRIE RGMRIAQAVF APVIQPKIEE RAKIXXXXXG 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 0.000 177.517 177.584 -0.112 0.000 1.274 8 A CA 0.000 51.991 52.037 -0.077 0.000 0.836 8 A CB 0.000 18.934 19.000 -0.110 0.000 0.831 9 P HA 0.609 nan 4.420 nan 0.000 0.274 9 P C -0.542 176.594 177.300 -0.273 0.000 1.256 9 P CA 0.067 63.025 63.100 -0.237 0.000 0.795 9 P CB 0.550 31.961 31.700 -0.482 0.000 1.038 10 T N 1.205 115.645 114.554 -0.190 0.000 2.797 10 T HA 0.383 4.731 4.350 -0.003 0.000 0.279 10 T C -0.439 174.174 174.700 -0.145 0.000 0.991 10 T CA -0.416 61.587 62.100 -0.162 0.000 0.979 10 T CB 0.908 69.729 68.868 -0.078 0.000 0.943 10 T HN 0.323 nan 8.240 nan 0.000 0.444 11 L N 3.753 124.869 121.223 -0.178 0.000 2.272 11 L HA 0.732 5.070 4.340 -0.003 0.000 0.289 11 L C 0.446 177.302 176.870 -0.024 0.000 1.032 11 L CA -0.063 54.734 54.840 -0.072 0.000 0.810 11 L CB 0.560 42.552 42.059 -0.112 0.000 1.205 11 L HN 0.707 nan 8.230 nan 0.000 0.422 12 G N 6.197 115.008 108.800 0.018 0.000 2.415 12 G HA2 0.555 4.513 3.960 -0.003 0.000 0.269 12 G HA3 0.555 4.513 3.960 -0.003 0.000 0.269 12 G C -0.676 174.236 174.900 0.020 0.000 1.209 12 G CA -0.460 44.648 45.100 0.013 0.000 0.835 12 G HN 0.652 nan 8.290 nan 0.000 0.534 13 I N 2.171 122.744 120.570 0.005 0.000 2.478 13 I HA 0.302 4.470 4.170 -0.003 0.000 0.287 13 I C -0.560 175.554 176.117 -0.006 0.000 1.042 13 I CA -0.553 60.748 61.300 0.003 0.000 1.067 13 I CB 2.156 40.153 38.000 -0.007 0.000 1.233 13 I HN 0.219 nan 8.210 nan 0.000 0.431 14 I N 5.794 126.360 120.570 -0.007 0.000 2.359 14 I HA 0.383 4.551 4.170 -0.003 0.000 0.294 14 I C 0.300 176.400 176.117 -0.029 0.000 0.987 14 I CA -0.549 60.742 61.300 -0.015 0.000 1.225 14 I CB 1.446 39.439 38.000 -0.013 0.000 1.366 14 I HN 0.494 nan 8.210 nan 0.000 0.466 15 R N 7.128 127.606 120.500 -0.037 0.000 2.207 15 R HA 0.505 4.844 4.340 -0.003 0.000 0.334 15 R C -0.842 175.418 176.300 -0.068 0.000 1.013 15 R CA -0.547 55.517 56.100 -0.060 0.000 0.858 15 R CB 0.664 30.934 30.300 -0.049 0.000 1.094 15 R HN 0.619 nan 8.270 nan 0.000 0.457 16 L N 2.653 123.805 121.223 -0.119 0.000 2.468 16 L HA 0.132 4.470 4.340 -0.003 0.000 0.254 16 L C 1.706 178.518 176.870 -0.096 0.000 1.171 16 L CA -0.353 54.426 54.840 -0.101 0.000 0.809 16 L CB 0.620 42.606 42.059 -0.122 0.000 1.155 16 L HN 0.658 nan 8.230 nan 0.000 0.473 17 E N 0.376 120.594 120.200 0.030 0.000 2.097 17 E HA -0.259 4.090 4.350 -0.003 0.000 0.196 17 E C 1.936 178.584 176.600 0.080 0.000 1.000 17 E CA 1.845 58.285 56.400 0.066 0.000 0.804 17 E CB -0.037 29.726 29.700 0.104 0.000 0.740 17 E HN 0.664 nan 8.360 nan 0.000 0.454 18 H N -1.388 117.685 119.070 0.004 0.000 2.546 18 H HA 0.199 4.753 4.556 -0.003 0.000 0.277 18 H C 1.232 176.563 175.328 0.004 0.000 1.004 18 H CA 1.061 57.111 56.048 0.004 0.000 1.231 18 H CB -0.294 29.471 29.762 0.006 0.000 1.382 18 H HN 0.235 nan 8.280 nan 0.000 0.580 19 A N 1.312 124.024 122.820 -0.180 0.000 2.308 19 A HA 0.071 4.390 4.320 -0.003 0.000 0.217 19 A C 0.882 178.433 177.584 -0.054 0.000 1.216 19 A CA -0.439 51.528 52.037 -0.118 0.000 0.864 19 A CB 0.049 18.951 19.000 -0.163 0.000 0.902 19 A HN 0.044 nan 8.150 nan 0.000 0.499 20 K N -0.043 120.337 120.400 -0.032 0.000 2.448 20 K HA 0.290 4.609 4.320 -0.003 0.000 0.278 20 K C 1.152 177.748 176.600 -0.006 0.000 1.009 20 K CA 0.968 57.246 56.287 -0.015 0.000 0.995 20 K CB 0.469 32.967 32.500 -0.003 0.000 0.917 20 K HN 0.677 nan 8.250 nan 0.000 0.481 21 G N 1.783 110.578 108.800 -0.008 0.000 2.234 21 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.235 21 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.235 21 G C 0.096 174.991 174.900 -0.007 0.000 0.997 21 G CA -0.275 44.822 45.100 -0.005 0.000 0.623 21 G HN 0.441 nan 8.290 nan 0.000 0.514 22 L N 1.386 122.602 121.223 -0.012 0.000 2.357 22 L HA 0.476 4.815 4.340 -0.003 0.000 0.273 22 L C -0.172 176.687 176.870 -0.018 0.000 1.080 22 L CA -1.110 53.722 54.840 -0.014 0.000 0.803 22 L CB 0.843 42.892 42.059 -0.017 0.000 1.174 22 L HN -0.024 nan 8.230 nan 0.000 0.443 23 D N 2.360 122.750 120.400 -0.017 0.000 2.424 23 D HA 0.210 4.849 4.640 -0.003 0.000 0.244 23 D C 0.212 176.495 176.300 -0.028 0.000 1.134 23 D CA 0.096 54.084 54.000 -0.020 0.000 0.881 23 D CB 0.805 41.594 40.800 -0.018 0.000 1.191 23 D HN 0.209 nan 8.370 nan 0.000 0.445 24 L N 3.221 124.425 121.223 -0.032 0.000 2.476 24 L HA 0.166 4.505 4.340 -0.003 0.000 0.264 24 L C -1.674 175.163 176.870 -0.055 0.000 1.224 24 L CA -1.536 53.280 54.840 -0.040 0.000 0.821 24 L CB -0.240 41.797 42.059 -0.037 0.000 1.101 24 L HN 0.185 nan 8.230 nan 0.000 0.488 25 P HA 0.167 nan 4.420 nan 0.000 0.265 25 P C -1.131 176.079 177.300 -0.151 0.000 1.193 25 P CA 0.105 63.134 63.100 -0.117 0.000 0.765 25 P CB 0.719 32.342 31.700 -0.128 0.000 0.823 26 A N 2.649 125.355 122.820 -0.191 0.000 2.594 26 A HA 0.566 4.885 4.320 -0.003 0.000 0.295 26 A C -1.601 175.847 177.584 -0.226 0.000 1.071 26 A CA -0.600 51.336 52.037 -0.168 0.000 0.685 26 A CB 0.713 19.684 19.000 -0.047 0.000 1.285 26 A HN 0.374 nan 8.150 nan 0.000 0.405 27 Y N 1.000 121.291 120.300 -0.015 0.000 2.319 27 Y HA 0.253 4.801 4.550 -0.003 0.000 0.328 27 Y C 1.640 177.536 175.900 -0.006 0.000 1.133 27 Y CA 0.571 58.666 58.100 -0.009 0.000 1.265 27 Y CB 1.099 39.550 38.460 -0.014 0.000 1.218 27 Y HN 0.972 nan 8.280 nan 0.000 0.508 28 E N 1.145 121.428 120.200 0.139 0.000 2.072 28 E HA -0.112 4.237 4.350 -0.003 0.000 0.191 28 E C 0.230 176.876 176.600 0.077 0.000 0.985 28 E CA 1.409 57.856 56.400 0.079 0.000 0.801 28 E CB 0.327 30.061 29.700 0.057 0.000 0.750 28 E HN 0.766 nan 8.360 nan 0.000 0.452 29 T N -4.832 109.776 114.554 0.089 0.000 2.812 29 T HA 0.600 4.948 4.350 -0.003 0.000 0.294 29 T C 0.665 175.384 174.700 0.031 0.000 1.159 29 T CA -0.307 61.823 62.100 0.050 0.000 1.008 29 T CB 1.358 70.245 68.868 0.032 0.000 1.289 29 T HN -0.037 nan 8.240 nan 0.000 0.514 30 A N -0.039 122.779 122.820 -0.003 0.000 2.121 30 A HA 0.310 4.628 4.320 -0.003 0.000 0.218 30 A C 2.076 179.625 177.584 -0.057 0.000 1.154 30 A CA 1.484 53.495 52.037 -0.044 0.000 0.679 30 A CB -1.230 17.748 19.000 -0.037 0.000 0.795 30 A HN 1.194 nan 8.150 nan 0.000 0.458 31 G N -1.018 107.768 108.800 -0.024 0.000 2.986 31 G HA2 0.252 4.211 3.960 -0.003 0.000 0.213 31 G HA3 0.252 4.211 3.960 -0.003 0.000 0.213 31 G C 0.514 175.415 174.900 0.002 0.000 1.156 31 G CA 0.375 45.464 45.100 -0.017 0.000 0.763 31 G HN 0.361 nan 8.290 nan 0.000 0.547 32 S N 0.467 116.186 115.700 0.032 0.000 2.549 32 S HA 0.365 4.834 4.470 -0.003 0.000 0.286 32 S C 1.468 176.136 174.600 0.112 0.000 1.314 32 S CA 0.155 58.419 58.200 0.107 0.000 1.062 32 S CB 1.601 64.933 63.200 0.220 0.000 0.865 32 S HN 0.419 nan 8.310 nan 0.000 0.498 33 A N 3.099 125.998 122.820 0.132 0.000 2.030 33 A HA 0.454 4.772 4.320 -0.003 0.000 0.215 33 A C 1.066 178.818 177.584 0.280 0.000 1.164 33 A CA 0.630 52.748 52.037 0.136 0.000 0.697 33 A CB -0.142 18.913 19.000 0.091 0.000 0.827 33 A HN 0.822 nan 8.150 nan 0.000 0.457 34 G N -0.484 108.492 108.800 0.293 0.000 2.563 34 G HA2 0.573 4.531 3.960 -0.003 0.000 0.302 34 G HA3 0.573 4.531 3.960 -0.003 0.000 0.302 34 G C -0.553 174.374 174.900 0.045 0.000 1.301 34 G CA -0.597 44.628 45.100 0.208 0.000 0.965 34 G HN 0.438 nan 8.290 nan 0.000 0.480 35 M N 0.579 120.042 119.600 -0.228 0.000 2.456 35 M HA 0.560 5.039 4.480 -0.003 0.000 0.324 35 M C -1.579 174.613 176.300 -0.180 0.000 1.124 35 M CA -0.957 54.107 55.300 -0.394 0.000 0.959 35 M CB 2.303 34.379 32.600 -0.873 0.000 1.692 35 M HN 0.149 nan 8.290 nan 0.000 0.444 36 D N 3.424 123.750 120.400 -0.123 0.000 2.345 36 D HA 0.489 5.127 4.640 -0.003 0.000 0.247 36 D C -0.661 175.605 176.300 -0.056 0.000 1.108 36 D CA 0.089 54.054 54.000 -0.059 0.000 0.894 36 D CB 1.294 42.077 40.800 -0.028 0.000 1.203 36 D HN 0.577 nan 8.370 nan 0.000 0.430 37 L N 2.320 123.528 121.223 -0.026 0.000 2.325 37 L HA 0.491 4.830 4.340 -0.003 0.000 0.278 37 L C 0.682 177.554 176.870 0.003 0.000 1.023 37 L CA -0.762 54.069 54.840 -0.015 0.000 0.811 37 L CB 1.385 43.443 42.059 -0.002 0.000 1.249 37 L HN 0.076 nan 8.230 nan 0.000 0.431 38 R N 1.494 121.995 120.500 0.003 0.000 2.664 38 R HA 0.661 5.000 4.340 -0.003 0.000 0.286 38 R C -0.493 175.821 176.300 0.024 0.000 0.967 38 R CA -0.821 55.286 56.100 0.013 0.000 0.933 38 R CB 1.887 32.188 30.300 0.002 0.000 1.146 38 R HN 0.700 nan 8.270 nan 0.000 0.468 39 A N 1.396 124.237 122.820 0.035 0.000 2.454 39 A HA 0.407 4.725 4.320 -0.003 0.000 0.260 39 A C 0.459 178.070 177.584 0.045 0.000 1.106 39 A CA -0.109 51.956 52.037 0.046 0.000 0.780 39 A CB 0.385 19.414 19.000 0.048 0.000 1.044 39 A HN 0.850 nan 8.150 nan 0.000 0.498 40 A N 3.180 126.042 122.820 0.071 0.000 3.003 40 A HA 0.474 4.792 4.320 -0.003 0.000 0.301 40 A C 0.578 178.248 177.584 0.142 0.000 1.280 40 A CA 0.137 52.232 52.037 0.097 0.000 0.973 40 A CB -1.058 17.992 19.000 0.083 0.000 1.110 40 A HN 1.739 nan 8.150 nan 0.000 0.590 41 V N -2.205 117.758 119.914 0.081 0.000 2.963 41 V HA 0.623 4.742 4.120 -0.003 0.000 0.306 41 V C 0.769 176.888 176.094 0.042 0.000 1.077 41 V CA -0.733 61.599 62.300 0.052 0.000 1.124 41 V CB 0.128 31.966 31.823 0.026 0.000 0.987 41 V HN 0.840 nan 8.190 nan 0.000 0.487 42 A N 2.195 125.029 122.820 0.024 0.000 2.520 42 A HA 0.282 4.600 4.320 -0.003 0.000 0.235 42 A C 0.481 178.071 177.584 0.011 0.000 1.065 42 A CA 0.174 52.222 52.037 0.019 0.000 0.764 42 A CB -0.199 18.803 19.000 0.003 0.000 1.002 42 A HN 1.129 nan 8.150 nan 0.000 0.502 43 E N 1.205 121.411 120.200 0.011 0.000 2.404 43 E HA 0.173 4.521 4.350 -0.003 0.000 0.261 43 E C 0.059 176.657 176.600 -0.002 0.000 1.074 43 E CA 0.692 57.093 56.400 0.003 0.000 0.917 43 E CB 0.133 29.836 29.700 0.004 0.000 0.965 43 E HN 0.630 nan 8.360 nan 0.000 0.433 44 D N -0.362 120.033 120.400 -0.007 0.000 2.882 44 D HA -0.259 4.380 4.640 -0.003 0.000 0.229 44 D C -0.206 176.087 176.300 -0.011 0.000 1.167 44 D CA 1.369 55.363 54.000 -0.010 0.000 0.759 44 D CB -1.708 39.088 40.800 -0.008 0.000 1.088 44 D HN 0.514 nan 8.370 nan 0.000 0.425 45 R N -0.013 120.480 120.500 -0.011 0.000 2.854 45 R HA 0.764 5.103 4.340 -0.003 0.000 0.271 45 R C -0.267 176.021 176.300 -0.019 0.000 0.996 45 R CA -0.595 55.497 56.100 -0.013 0.000 0.961 45 R CB 1.395 31.689 30.300 -0.010 0.000 1.182 45 R HN 0.130 nan 8.270 nan 0.000 0.479 46 Q N 0.317 120.103 119.800 -0.022 0.000 2.345 46 Q HA 0.568 4.906 4.340 -0.003 0.000 0.275 46 Q C -1.159 174.826 176.000 -0.025 0.000 1.063 46 Q CA -0.710 55.073 55.803 -0.033 0.000 0.819 46 Q CB 2.580 31.292 28.738 -0.044 0.000 1.356 46 Q HN 0.680 nan 8.270 nan 0.000 0.418 47 I N 2.379 122.933 120.570 -0.026 0.000 2.304 47 I HA 0.276 4.445 4.170 -0.003 0.000 0.291 47 I C -0.505 175.601 176.117 -0.020 0.000 1.018 47 I CA -0.813 60.482 61.300 -0.009 0.000 1.260 47 I CB 1.253 39.262 38.000 0.014 0.000 1.390 47 I HN 0.217 nan 8.210 nan 0.000 0.475 48 V N 7.539 127.448 119.914 -0.010 0.000 2.368 48 V HA 0.181 4.299 4.120 -0.003 0.000 0.266 48 V C -0.035 176.079 176.094 0.033 0.000 1.045 48 V CA -0.473 61.824 62.300 -0.004 0.000 0.899 48 V CB 1.224 33.041 31.823 -0.010 0.000 1.006 48 V HN 0.397 nan 8.190 nan 0.000 0.470 49 L N 7.233 128.501 121.223 0.075 0.000 2.255 49 L HA 0.472 4.810 4.340 -0.003 0.000 0.289 49 L C -0.072 176.852 176.870 0.090 0.000 1.046 49 L CA 0.302 55.202 54.840 0.100 0.000 0.816 49 L CB 0.691 42.851 42.059 0.168 0.000 1.197 49 L HN 0.456 nan 8.230 nan 0.000 0.427 50 L N 6.170 127.426 121.223 0.055 0.000 2.453 50 L HA 0.363 4.701 4.340 -0.003 0.000 0.261 50 L C -1.872 175.020 176.870 0.037 0.000 1.179 50 L CA -1.974 52.891 54.840 0.041 0.000 0.813 50 L CB 0.133 42.208 42.059 0.025 0.000 1.110 50 L HN 0.444 nan 8.230 nan 0.000 0.466 51 P HA 0.011 nan 4.420 nan 0.000 0.262 51 P C 0.713 178.019 177.300 0.009 0.000 1.182 51 P CA 0.872 63.981 63.100 0.015 0.000 0.761 51 P CB 0.611 32.316 31.700 0.009 0.000 0.795 52 G N 1.952 110.754 108.800 0.003 0.000 2.234 52 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.260 52 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.260 52 G C 0.316 175.219 174.900 0.004 0.000 0.987 52 G CA -0.254 44.846 45.100 0.001 0.000 0.625 52 G HN 0.520 nan 8.290 nan 0.000 0.532 53 R N 0.621 121.128 120.500 0.012 0.000 2.528 53 R HA 0.649 4.988 4.340 -0.003 0.000 0.271 53 R C 0.853 177.163 176.300 0.017 0.000 1.056 53 R CA -0.216 55.893 56.100 0.015 0.000 1.117 53 R CB 0.720 31.034 30.300 0.022 0.000 1.085 53 R HN 0.766 nan 8.270 nan 0.000 0.530 54 R N -0.996 119.514 120.500 0.017 0.000 2.803 54 R HA 0.675 5.013 4.340 -0.003 0.000 0.276 54 R C -0.873 175.443 176.300 0.026 0.000 0.978 54 R CA -0.738 55.373 56.100 0.018 0.000 0.939 54 R CB 2.040 32.345 30.300 0.010 0.000 1.179 54 R HN 0.509 nan 8.270 nan 0.000 0.472 55 T N 1.276 115.849 114.554 0.032 0.000 2.942 55 T HA 0.329 4.678 4.350 -0.003 0.000 0.327 55 T C -1.978 172.744 174.700 0.037 0.000 1.360 55 T CA -0.721 61.401 62.100 0.036 0.000 1.055 55 T CB 1.556 70.451 68.868 0.045 0.000 1.261 55 T HN 0.456 nan 8.240 nan 0.000 0.485 56 L N 5.113 126.356 121.223 0.035 0.000 2.262 56 L HA 0.693 5.032 4.340 -0.003 0.000 0.288 56 L C -0.845 176.052 176.870 0.046 0.000 1.035 56 L CA -0.223 54.639 54.840 0.038 0.000 0.820 56 L CB 0.815 42.894 42.059 0.034 0.000 1.204 56 L HN 0.465 nan 8.230 nan 0.000 0.424 57 V N 7.802 127.749 119.914 0.054 0.000 2.370 57 V HA 0.472 4.590 4.120 -0.003 0.000 0.279 57 V C -2.001 174.138 176.094 0.075 0.000 1.029 57 V CA -1.489 60.849 62.300 0.063 0.000 0.870 57 V CB 1.280 33.145 31.823 0.070 0.000 0.984 57 V HN 0.684 nan 8.190 nan 0.000 0.451 58 P HA 0.163 nan 4.420 nan 0.000 0.275 58 P C 0.568 177.941 177.300 0.123 0.000 1.227 58 P CA -0.033 63.150 63.100 0.140 0.000 0.781 58 P CB 1.272 33.095 31.700 0.204 0.000 0.906 59 T N -2.081 112.526 114.554 0.089 0.000 3.014 59 T HA 0.230 4.579 4.350 -0.003 0.000 0.250 59 T C 1.355 176.021 174.700 -0.056 0.000 1.060 59 T CA 0.722 62.841 62.100 0.030 0.000 1.040 59 T CB -0.896 67.985 68.868 0.022 0.000 0.971 59 T HN 0.626 nan 8.240 nan 0.000 0.497 60 G N 1.506 110.230 108.800 -0.127 0.000 2.179 60 G HA2 -0.194 3.764 3.960 -0.003 0.000 0.257 60 G HA3 -0.194 3.764 3.960 -0.003 0.000 0.257 60 G C -0.159 174.597 174.900 -0.240 0.000 1.010 60 G CA 0.491 45.294 45.100 -0.495 0.000 0.736 60 G HN 0.663 nan 8.290 nan 0.000 0.513 61 L N -0.204 120.965 121.223 -0.090 0.000 2.365 61 L HA 0.689 5.028 4.340 -0.003 0.000 0.273 61 L C 0.342 177.216 176.870 0.007 0.000 1.000 61 L CA -1.174 53.641 54.840 -0.041 0.000 0.819 61 L CB 1.996 44.044 42.059 -0.018 0.000 1.284 61 L HN -0.009 nan 8.230 nan 0.000 0.418 62 I N 3.703 124.276 120.570 0.006 0.000 2.378 62 I HA 0.379 4.547 4.170 -0.003 0.000 0.291 62 I C -0.490 175.653 176.117 0.043 0.000 0.992 62 I CA -0.530 60.786 61.300 0.028 0.000 1.154 62 I CB 1.795 39.791 38.000 -0.007 0.000 1.315 62 I HN 0.343 nan 8.210 nan 0.000 0.448 63 L N 6.398 127.672 121.223 0.085 0.000 2.289 63 L HA 0.429 4.767 4.340 -0.003 0.000 0.285 63 L C -0.094 176.834 176.870 0.097 0.000 1.049 63 L CA -0.559 54.339 54.840 0.096 0.000 0.804 63 L CB 0.899 43.036 42.059 0.131 0.000 1.195 63 L HN 0.562 nan 8.230 nan 0.000 0.428 64 E N 4.831 125.081 120.200 0.083 0.000 2.070 64 E HA 0.388 4.736 4.350 -0.003 0.000 0.261 64 E C -0.791 175.882 176.600 0.121 0.000 0.926 64 E CA -0.260 56.190 56.400 0.083 0.000 0.760 64 E CB 1.360 31.092 29.700 0.052 0.000 1.133 64 E HN 0.464 nan 8.360 nan 0.000 0.420 65 I N 4.890 125.554 120.570 0.157 0.000 2.342 65 I HA 0.209 4.378 4.170 -0.003 0.000 0.291 65 I C -1.895 174.342 176.117 0.201 0.000 1.010 65 I CA -2.154 59.281 61.300 0.225 0.000 1.308 65 I CB 0.721 38.839 38.000 0.196 0.000 1.400 65 I HN 0.203 nan 8.210 nan 0.000 0.488 66 P HA 0.070 nan 4.420 nan 0.000 0.274 66 P C -0.909 176.564 177.300 0.289 0.000 1.237 66 P CA -0.562 62.680 63.100 0.236 0.000 0.793 66 P CB 0.615 32.457 31.700 0.237 0.000 0.977 67 Q N 0.233 120.148 119.800 0.190 0.000 2.361 67 Q HA 0.324 4.662 4.340 -0.003 0.000 0.276 67 Q C 1.068 177.107 176.000 0.065 0.000 1.022 67 Q CA 1.253 57.120 55.803 0.107 0.000 0.898 67 Q CB -0.321 28.454 28.738 0.062 0.000 1.246 67 Q HN 0.852 nan 8.270 nan 0.000 0.410 68 G N 2.074 110.813 108.800 -0.101 0.000 2.175 68 G HA2 -0.255 3.703 3.960 -0.003 0.000 0.244 68 G HA3 -0.255 3.703 3.960 -0.003 0.000 0.244 68 G C -0.893 173.538 174.900 -0.781 0.000 0.982 68 G CA 0.073 44.933 45.100 -0.401 0.000 0.641 68 G HN 0.558 nan 8.290 nan 0.000 0.527 69 Y N 0.306 120.537 120.300 -0.114 0.000 2.581 69 Y HA 0.636 5.184 4.550 -0.003 0.000 0.345 69 Y C 0.149 175.865 175.900 -0.306 0.000 1.036 69 Y CA -0.680 57.236 58.100 -0.306 0.000 1.042 69 Y CB 1.638 39.812 38.460 -0.477 0.000 1.289 69 Y HN 0.409 nan 8.280 nan 0.000 0.471 70 E N -0.375 119.673 120.200 -0.254 0.000 2.416 70 E HA 0.823 5.172 4.350 -0.003 0.000 0.273 70 E C -2.067 174.389 176.600 -0.239 0.000 0.935 70 E CA -1.121 55.171 56.400 -0.180 0.000 0.784 70 E CB 2.446 32.081 29.700 -0.110 0.000 1.301 70 E HN 0.281 nan 8.360 nan 0.000 0.454 71 V N 1.379 121.243 119.914 -0.083 0.000 2.495 71 V HA 0.269 4.388 4.120 -0.003 0.000 0.298 71 V C -0.625 175.467 176.094 -0.003 0.000 1.031 71 V CA -0.690 61.611 62.300 0.002 0.000 0.871 71 V CB 1.540 33.422 31.823 0.098 0.000 0.988 71 V HN 0.637 nan 8.190 nan 0.000 0.432 72 Q N 4.153 123.962 119.800 0.015 0.000 2.307 72 Q HA 0.527 4.865 4.340 -0.003 0.000 0.262 72 Q C -1.083 174.926 176.000 0.016 0.000 0.961 72 Q CA -0.714 55.093 55.803 0.005 0.000 0.882 72 Q CB 2.208 30.953 28.738 0.011 0.000 1.264 72 Q HN 0.494 nan 8.270 nan 0.000 0.446 73 I N 3.658 124.228 120.570 -0.001 0.000 2.304 73 I HA 0.336 4.504 4.170 -0.003 0.000 0.291 73 I C 0.241 176.359 176.117 0.002 0.000 1.018 73 I CA 0.027 61.329 61.300 0.002 0.000 1.260 73 I CB 0.388 38.383 38.000 -0.008 0.000 1.390 73 I HN 0.500 nan 8.210 nan 0.000 0.475 74 R N 6.494 127.000 120.500 0.010 0.000 2.854 74 R HA 0.595 4.933 4.340 -0.003 0.000 0.271 74 R C -2.572 173.733 176.300 0.007 0.000 0.996 74 R CA -1.806 54.299 56.100 0.009 0.000 0.961 74 R CB 1.578 31.888 30.300 0.017 0.000 1.182 74 R HN 0.263 nan 8.270 nan 0.000 0.479 75 P HA 0.097 nan 4.420 nan 0.000 0.272 75 P C -0.844 176.460 177.300 0.007 0.000 1.223 75 P CA -0.252 62.847 63.100 -0.001 0.000 0.784 75 P CB 0.563 32.258 31.700 -0.008 0.000 0.923 76 R N 0.941 121.445 120.500 0.007 0.000 2.389 76 R HA 0.145 4.483 4.340 -0.003 0.000 0.295 76 R C 1.545 177.857 176.300 0.020 0.000 1.075 76 R CA -0.099 56.012 56.100 0.017 0.000 1.005 76 R CB 0.289 30.605 30.300 0.026 0.000 0.987 76 R HN 0.493 nan 8.270 nan 0.000 0.452 77 S N 2.441 118.159 115.700 0.029 0.000 2.383 77 S HA -0.097 4.372 4.470 -0.003 0.000 0.227 77 S C 1.956 176.604 174.600 0.078 0.000 1.026 77 S CA 1.555 59.778 58.200 0.039 0.000 0.981 77 S CB -0.129 63.082 63.200 0.019 0.000 0.818 77 S HN 0.822 nan 8.310 nan 0.000 0.472 78 G N 1.621 110.469 108.800 0.080 0.000 2.418 78 G HA2 -0.069 3.889 3.960 -0.003 0.000 0.217 78 G HA3 -0.069 3.889 3.960 -0.003 0.000 0.217 78 G C 1.429 176.401 174.900 0.120 0.000 1.158 78 G CA 0.879 46.057 45.100 0.129 0.000 0.771 78 G HN 0.526 nan 8.290 nan 0.000 0.545 79 L N 0.631 121.886 121.223 0.053 0.000 2.093 79 L HA -0.011 4.327 4.340 -0.003 0.000 0.208 79 L C 3.399 180.223 176.870 -0.076 0.000 1.085 79 L CA 0.895 55.716 54.840 -0.032 0.000 0.755 79 L CB -0.482 41.515 42.059 -0.105 0.000 0.904 79 L HN 0.296 nan 8.230 nan 0.000 0.435 80 A N 0.282 123.090 122.820 -0.020 0.000 1.858 80 A HA -0.273 4.046 4.320 -0.003 0.000 0.216 80 A C 2.187 179.803 177.584 0.053 0.000 1.190 80 A CA 1.751 53.784 52.037 -0.006 0.000 0.617 80 A CB -0.871 18.144 19.000 0.024 0.000 0.827 80 A HN 0.379 nan 8.150 nan 0.000 0.443 81 F N 0.706 120.635 119.950 -0.035 0.000 2.075 81 F HA -0.117 4.409 4.527 -0.001 0.000 0.297 81 F C 2.181 177.971 175.800 -0.016 0.000 1.113 81 F CA 2.224 60.212 58.000 -0.020 0.000 1.218 81 F CB -0.245 38.750 39.000 -0.009 0.000 0.984 81 F HN 0.109 nan 8.300 nan 0.000 0.472 82 K N -0.296 120.014 120.400 -0.151 0.000 2.103 82 K HA -0.080 4.239 4.320 -0.003 0.000 0.204 82 K C 1.121 177.613 176.600 -0.180 0.000 1.052 82 K CA 1.788 57.925 56.287 -0.249 0.000 0.945 82 K CB -0.246 32.238 32.500 -0.027 0.000 0.722 82 K HN 0.387 nan 8.250 nan 0.000 0.443 83 N N -1.682 116.941 118.700 -0.128 0.000 2.193 83 N HA 0.088 4.827 4.740 -0.003 0.000 0.210 83 N C 0.394 175.814 175.510 -0.151 0.000 1.215 83 N CA 0.431 53.412 53.050 -0.115 0.000 0.901 83 N CB 1.757 40.160 38.487 -0.140 0.000 1.060 83 N HN 0.190 nan 8.380 nan 0.000 0.508 84 G N 0.814 109.528 108.800 -0.144 0.000 2.153 84 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.252 84 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.252 84 G C -0.182 174.627 174.900 -0.152 0.000 0.994 84 G CA -0.187 44.844 45.100 -0.115 0.000 0.698 84 G HN 0.186 nan 8.290 nan 0.000 0.521 85 I N 0.858 121.278 120.570 -0.250 0.000 2.428 85 I HA 0.586 4.754 4.170 -0.003 0.000 0.289 85 I C 0.760 176.767 176.117 -0.184 0.000 1.019 85 I CA 0.464 61.573 61.300 -0.319 0.000 1.351 85 I CB 1.208 38.798 38.000 -0.684 0.000 1.412 85 I HN 0.160 nan 8.210 nan 0.000 0.513 86 T N 5.296 119.773 114.554 -0.128 0.000 2.778 86 T HA 0.275 4.623 4.350 -0.003 0.000 0.293 86 T C -1.126 173.543 174.700 -0.052 0.000 1.144 86 T CA -0.370 61.686 62.100 -0.074 0.000 1.010 86 T CB 1.487 70.328 68.868 -0.045 0.000 1.325 86 T HN 0.683 nan 8.240 nan 0.000 0.515 87 C N 3.632 122.913 119.300 -0.030 0.000 2.303 87 C HA 0.537 4.995 4.460 -0.003 0.000 0.341 87 C C 1.891 176.871 174.990 -0.015 0.000 1.244 87 C CA -0.662 58.345 59.018 -0.018 0.000 1.765 87 C CB -1.387 26.346 27.740 -0.011 0.000 2.379 87 C HN 0.903 nan 8.230 nan 0.000 0.530 88 L N 5.539 126.754 121.223 -0.013 0.000 2.093 88 L HA 0.036 4.374 4.340 -0.003 0.000 0.208 88 L C 2.018 178.882 176.870 -0.009 0.000 1.085 88 L CA 2.016 56.850 54.840 -0.011 0.000 0.755 88 L CB -0.389 41.665 42.059 -0.008 0.000 0.904 88 L HN 0.895 nan 8.230 nan 0.000 0.435 89 N N -1.386 117.307 118.700 -0.011 0.000 2.327 89 N HA -0.012 4.726 4.740 -0.003 0.000 0.231 89 N C 0.355 175.857 175.510 -0.015 0.000 1.130 89 N CA 0.168 53.210 53.050 -0.014 0.000 0.845 89 N CB -1.019 37.457 38.487 -0.020 0.000 1.073 89 N HN 0.220 nan 8.380 nan 0.000 0.496 90 T N 2.428 116.976 114.554 -0.011 0.000 2.926 90 T HA 0.166 4.515 4.350 -0.003 0.000 0.307 90 T C -2.287 172.409 174.700 -0.006 0.000 1.059 90 T CA -0.908 61.187 62.100 -0.009 0.000 1.122 90 T CB 0.253 69.118 68.868 -0.005 0.000 0.972 90 T HN 0.209 nan 8.240 nan 0.000 0.545 91 P HA 0.321 nan 4.420 nan 0.000 0.282 91 P C -0.127 177.161 177.300 -0.021 0.000 1.262 91 P CA -0.425 62.669 63.100 -0.010 0.000 0.773 91 P CB 0.609 32.306 31.700 -0.005 0.000 0.879 92 G N 2.508 111.292 108.800 -0.027 0.000 2.354 92 G HA2 0.290 4.249 3.960 -0.003 0.000 0.266 92 G HA3 0.290 4.249 3.960 -0.003 0.000 0.266 92 G C -0.130 174.733 174.900 -0.061 0.000 1.242 92 G CA -0.167 44.904 45.100 -0.048 0.000 0.923 92 G HN 0.423 nan 8.290 nan 0.000 0.476 93 T N 3.205 117.714 114.554 -0.076 0.000 2.780 93 T HA 0.382 4.730 4.350 -0.003 0.000 0.294 93 T C 0.367 174.993 174.700 -0.125 0.000 0.949 93 T CA 0.195 62.248 62.100 -0.078 0.000 1.074 93 T CB 0.760 69.590 68.868 -0.064 0.000 0.910 93 T HN 0.323 nan 8.240 nan 0.000 0.501 94 I N 4.359 124.871 120.570 -0.095 0.000 2.382 94 I HA 0.301 4.469 4.170 -0.003 0.000 0.285 94 I C -0.045 176.064 176.117 -0.014 0.000 1.007 94 I CA -1.039 60.200 61.300 -0.100 0.000 1.142 94 I CB 1.381 39.354 38.000 -0.046 0.000 1.289 94 I HN 0.635 nan 8.210 nan 0.000 0.453 95 D N 3.465 123.877 120.400 0.019 0.000 2.478 95 D HA 0.165 4.804 4.640 -0.003 0.000 0.263 95 D C 1.063 177.419 176.300 0.094 0.000 1.153 95 D CA -0.704 53.319 54.000 0.039 0.000 1.038 95 D CB 0.898 41.713 40.800 0.026 0.000 1.120 95 D HN 0.421 nan 8.370 nan 0.000 0.564 96 S N -1.144 114.601 115.700 0.075 0.000 2.515 96 S HA -0.116 4.352 4.470 -0.003 0.000 0.231 96 S C 0.756 175.413 174.600 0.094 0.000 0.987 96 S CA 0.505 58.762 58.200 0.094 0.000 0.936 96 S CB -0.276 62.974 63.200 0.084 0.000 0.766 96 S HN 0.426 nan 8.310 nan 0.000 0.528 97 D N -0.015 120.443 120.400 0.096 0.000 2.333 97 D HA 0.110 4.748 4.640 -0.003 0.000 0.208 97 D C -0.093 176.271 176.300 0.107 0.000 0.984 97 D CA 0.242 54.293 54.000 0.085 0.000 0.873 97 D CB -0.257 40.589 40.800 0.077 0.000 0.935 97 D HN 0.519 nan 8.370 nan 0.000 0.521 98 Y N 2.109 122.423 120.300 0.024 0.000 2.537 98 Y HA 0.072 4.621 4.550 -0.002 0.000 0.339 98 Y C 0.844 176.761 175.900 0.027 0.000 1.066 98 Y CA 0.159 58.273 58.100 0.024 0.000 1.357 98 Y CB 0.347 38.821 38.460 0.023 0.000 1.175 98 Y HN -0.306 nan 8.280 nan 0.000 0.525 99 R N 4.206 124.426 120.500 -0.467 0.000 2.577 99 R HA 0.252 4.591 4.340 -0.003 0.000 0.344 99 R C 0.436 176.460 176.300 -0.460 0.000 1.037 99 R CA 0.147 56.049 56.100 -0.329 0.000 1.102 99 R CB 0.449 30.651 30.300 -0.163 0.000 1.313 99 R HN 0.825 nan 8.270 nan 0.000 0.561 100 G N 0.490 108.684 108.800 -1.010 0.000 2.562 100 G HA2 0.084 4.043 3.960 -0.003 0.000 0.275 100 G HA3 0.084 4.043 3.960 -0.003 0.000 0.275 100 G C -0.464 174.350 174.900 -0.143 0.000 1.196 100 G CA -0.413 44.346 45.100 -0.569 0.000 0.908 100 G HN 0.155 nan 8.290 nan 0.000 0.524 101 E N -0.569 119.646 120.200 0.025 0.000 2.465 101 E HA 0.111 4.459 4.350 -0.003 0.000 0.260 101 E C -0.065 176.672 176.600 0.227 0.000 0.980 101 E CA -0.406 56.063 56.400 0.115 0.000 0.927 101 E CB 0.577 30.348 29.700 0.119 0.000 0.934 101 E HN 0.077 nan 8.360 nan 0.000 0.459 102 V N 5.824 125.852 119.914 0.189 0.000 2.521 102 V HA 0.088 4.207 4.120 -0.003 0.000 0.286 102 V C 0.179 176.338 176.094 0.109 0.000 1.034 102 V CA 0.429 62.824 62.300 0.158 0.000 1.045 102 V CB 0.588 32.475 31.823 0.107 0.000 0.974 102 V HN 0.617 nan 8.190 nan 0.000 0.480 103 K N 3.900 124.354 120.400 0.091 0.000 2.378 103 K HA 0.660 4.978 4.320 -0.003 0.000 0.252 103 K C -1.398 175.228 176.600 0.043 0.000 0.931 103 K CA -0.788 55.543 56.287 0.073 0.000 0.794 103 K CB 2.644 35.193 32.500 0.082 0.000 1.181 103 K HN 0.384 nan 8.250 nan 0.000 0.425 104 V N 3.592 123.532 119.914 0.042 0.000 2.394 104 V HA 0.216 4.335 4.120 -0.003 0.000 0.282 104 V C -0.580 175.532 176.094 0.030 0.000 1.031 104 V CA -0.847 61.471 62.300 0.030 0.000 0.881 104 V CB 1.272 33.117 31.823 0.035 0.000 0.982 104 V HN 0.528 nan 8.190 nan 0.000 0.451 105 L N 7.320 128.553 121.223 0.017 0.000 2.270 105 L HA 0.469 4.807 4.340 -0.003 0.000 0.286 105 L C -0.405 176.472 176.870 0.011 0.000 1.059 105 L CA 0.497 55.346 54.840 0.015 0.000 0.839 105 L CB 0.156 42.218 42.059 0.006 0.000 1.221 105 L HN 0.489 nan 8.230 nan 0.000 0.431 106 L N 5.532 126.767 121.223 0.020 0.000 2.357 106 L HA 0.504 4.843 4.340 -0.003 0.000 0.273 106 L C -0.235 176.635 176.870 0.000 0.000 1.080 106 L CA -0.469 54.376 54.840 0.007 0.000 0.803 106 L CB 1.844 43.924 42.059 0.035 0.000 1.174 106 L HN 0.573 nan 8.230 nan 0.000 0.443 107 I N 2.402 122.957 120.570 -0.025 0.000 2.608 107 I HA 0.314 4.482 4.170 -0.003 0.000 0.295 107 I C -0.678 175.406 176.117 -0.055 0.000 1.049 107 I CA -0.582 60.703 61.300 -0.024 0.000 1.063 107 I CB 2.039 40.027 38.000 -0.020 0.000 1.248 107 I HN 0.524 nan 8.210 nan 0.000 0.424 108 N N 7.587 126.265 118.700 -0.037 0.000 2.500 108 N HA 0.291 5.029 4.740 -0.003 0.000 0.236 108 N C -0.391 175.094 175.510 -0.041 0.000 1.022 108 N CA -0.127 52.891 53.050 -0.054 0.000 0.935 108 N CB 0.592 39.078 38.487 -0.002 0.000 1.147 108 N HN 0.664 nan 8.380 nan 0.000 0.512 109 L N 1.832 123.021 121.223 -0.057 0.000 2.791 109 L HA 0.408 4.746 4.340 -0.003 0.000 0.239 109 L C 1.280 178.125 176.870 -0.042 0.000 1.203 109 L CA -0.478 54.338 54.840 -0.040 0.000 1.002 109 L CB 0.154 42.192 42.059 -0.035 0.000 1.295 109 L HN 0.428 nan 8.230 nan 0.000 0.504 110 G N -1.201 107.570 108.800 -0.048 0.000 2.795 110 G HA2 0.201 4.159 3.960 -0.003 0.000 0.267 110 G HA3 0.201 4.159 3.960 -0.003 0.000 0.267 110 G C -0.329 174.557 174.900 -0.023 0.000 1.362 110 G CA -0.204 44.870 45.100 -0.044 0.000 1.048 110 G HN -0.042 nan 8.290 nan 0.000 0.547 111 D N -1.360 119.028 120.400 -0.020 0.000 2.389 111 D HA 0.178 4.817 4.640 -0.003 0.000 0.206 111 D C -0.206 176.096 176.300 0.003 0.000 1.055 111 D CA 0.127 54.122 54.000 -0.009 0.000 0.856 111 D CB 0.566 41.358 40.800 -0.015 0.000 0.957 111 D HN 0.179 nan 8.370 nan 0.000 0.509 112 D N 0.242 120.649 120.400 0.012 0.000 2.340 112 D HA 0.133 4.772 4.640 -0.003 0.000 0.243 112 D C -0.546 175.789 176.300 0.058 0.000 0.988 112 D CA -0.537 53.480 54.000 0.029 0.000 0.959 112 D CB 1.403 42.220 40.800 0.029 0.000 1.226 112 D HN -0.197 nan 8.370 nan 0.000 0.509 113 D N 0.615 121.050 120.400 0.058 0.000 2.399 113 D HA 0.085 4.724 4.640 -0.003 0.000 0.241 113 D C -0.394 175.997 176.300 0.150 0.000 1.133 113 D CA 0.372 54.420 54.000 0.080 0.000 0.890 113 D CB 0.458 41.281 40.800 0.040 0.000 1.201 113 D HN 0.175 nan 8.370 nan 0.000 0.432 114 F N 1.278 121.223 119.950 -0.008 0.000 2.477 114 F HA 0.342 4.868 4.527 -0.003 0.000 0.335 114 F C -0.203 175.595 175.800 -0.003 0.000 1.130 114 F CA -0.937 57.059 58.000 -0.006 0.000 0.948 114 F CB 1.037 40.034 39.000 -0.005 0.000 1.154 114 F HN 0.031 nan 8.300 nan 0.000 0.439 115 R N 6.887 127.039 120.500 -0.580 0.000 2.229 115 R HA 0.521 4.859 4.340 -0.003 0.000 0.332 115 R C -0.998 174.958 176.300 -0.573 0.000 0.989 115 R CA -0.541 55.314 56.100 -0.409 0.000 0.842 115 R CB 1.114 31.262 30.300 -0.252 0.000 1.119 115 R HN 0.620 nan 8.270 nan 0.000 0.456 116 I N 2.816 123.193 120.570 -0.321 0.000 2.325 116 I HA 0.169 4.337 4.170 -0.003 0.000 0.291 116 I C 0.352 176.397 176.117 -0.119 0.000 1.019 116 I CA 0.047 61.225 61.300 -0.204 0.000 1.302 116 I CB 0.998 38.983 38.000 -0.025 0.000 1.401 116 I HN 0.442 nan 8.210 nan 0.000 0.485 117 E N 5.056 125.193 120.200 -0.105 0.000 2.320 117 E HA 0.425 4.774 4.350 -0.003 0.000 0.264 117 E C -0.579 176.005 176.600 -0.027 0.000 0.923 117 E CA -1.257 55.106 56.400 -0.062 0.000 0.796 117 E CB 2.045 31.701 29.700 -0.073 0.000 1.262 117 E HN 0.412 nan 8.360 nan 0.000 0.428 118 R N 0.094 120.586 120.500 -0.013 0.000 2.522 118 R HA 0.104 4.442 4.340 -0.003 0.000 0.284 118 R C 0.756 177.057 176.300 0.001 0.000 1.032 118 R CA 1.594 57.696 56.100 0.003 0.000 1.049 118 R CB -0.170 30.134 30.300 0.006 0.000 0.956 118 R HN 0.811 nan 8.270 nan 0.000 0.422 119 G N 3.547 112.352 108.800 0.008 0.000 2.217 119 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.246 119 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.246 119 G C 0.248 175.153 174.900 0.009 0.000 0.990 119 G CA 0.216 45.319 45.100 0.006 0.000 0.627 119 G HN 0.642 nan 8.290 nan 0.000 0.522 120 M N 1.738 121.345 119.600 0.011 0.000 2.248 120 M HA 0.429 4.908 4.480 -0.003 0.000 0.345 120 M C 0.671 176.996 176.300 0.041 0.000 1.243 120 M CA -0.065 55.249 55.300 0.023 0.000 1.090 120 M CB 0.305 32.912 32.600 0.013 0.000 1.683 120 M HN 0.247 nan 8.290 nan 0.000 0.450 121 R N 6.078 126.606 120.500 0.047 0.000 2.296 121 R HA 0.233 4.571 4.340 -0.003 0.000 0.323 121 R C 0.568 176.914 176.300 0.075 0.000 1.067 121 R CA -0.009 56.118 56.100 0.047 0.000 0.946 121 R CB 0.028 30.348 30.300 0.033 0.000 0.991 121 R HN 0.836 nan 8.270 nan 0.000 0.448 122 I N -1.497 119.115 120.570 0.069 0.000 4.327 122 I HA 0.481 4.649 4.170 -0.003 0.000 0.331 122 I C 0.201 176.348 176.117 0.050 0.000 1.348 122 I CA -0.264 61.089 61.300 0.088 0.000 1.152 122 I CB 0.864 38.928 38.000 0.107 0.000 1.151 122 I HN 0.443 nan 8.210 nan 0.000 0.410 123 A N 1.625 124.465 122.820 0.032 0.000 2.564 123 A HA 0.703 5.022 4.320 -0.003 0.000 0.291 123 A C -1.667 175.923 177.584 0.010 0.000 1.102 123 A CA -0.654 51.394 52.037 0.018 0.000 0.660 123 A CB 1.143 20.152 19.000 0.016 0.000 1.283 123 A HN 0.371 nan 8.150 nan 0.000 0.430 124 Q N 0.016 119.821 119.800 0.008 0.000 2.394 124 Q HA 0.812 5.150 4.340 -0.003 0.000 0.273 124 Q C -0.663 175.343 176.000 0.010 0.000 1.089 124 Q CA -0.741 55.063 55.803 0.002 0.000 0.812 124 Q CB 2.373 31.118 28.738 0.011 0.000 1.353 124 Q HN 1.608 nan 8.270 nan 0.000 0.438 125 A N 1.990 124.810 122.820 0.001 0.000 2.318 125 A HA 0.647 4.966 4.320 -0.003 0.000 0.324 125 A C -0.830 176.805 177.584 0.085 0.000 1.170 125 A CA -0.687 51.370 52.037 0.033 0.000 0.810 125 A CB 1.420 20.434 19.000 0.025 0.000 1.198 125 A HN 0.501 nan 8.150 nan 0.000 0.484 126 V N 2.828 122.813 119.914 0.118 0.000 2.409 126 V HA 0.401 4.520 4.120 -0.003 0.000 0.291 126 V C -0.813 175.408 176.094 0.212 0.000 1.020 126 V CA -0.354 62.054 62.300 0.179 0.000 0.848 126 V CB 1.161 33.057 31.823 0.123 0.000 0.990 126 V HN 0.793 nan 8.190 nan 0.000 0.430 127 F N 4.547 124.577 119.950 0.134 0.000 2.415 127 F HA 0.818 5.344 4.527 -0.003 0.000 0.348 127 F C 0.219 176.091 175.800 0.121 0.000 1.119 127 F CA -0.178 57.894 58.000 0.120 0.000 1.069 127 F CB 1.090 40.163 39.000 0.122 0.000 1.124 127 F HN 0.638 nan 8.300 nan 0.000 0.472 128 A N 6.705 129.445 122.820 -0.134 0.000 2.606 128 A HA 0.749 5.067 4.320 -0.003 0.000 0.293 128 A C -3.007 174.561 177.584 -0.027 0.000 1.082 128 A CA -1.636 50.416 52.037 0.026 0.000 0.685 128 A CB 1.418 20.435 19.000 0.028 0.000 1.284 128 A HN 0.446 nan 8.150 nan 0.000 0.408 129 P HA 0.381 nan 4.420 nan 0.000 0.272 129 P C -0.653 176.548 177.300 -0.165 0.000 1.223 129 P CA -0.006 63.004 63.100 -0.151 0.000 0.784 129 P CB 1.223 32.850 31.700 -0.122 0.000 0.923 130 V N 3.694 123.466 119.914 -0.236 0.000 2.789 130 V HA 0.571 4.689 4.120 -0.003 0.000 0.311 130 V C -0.161 175.840 176.094 -0.155 0.000 1.073 130 V CA -0.994 61.214 62.300 -0.155 0.000 0.921 130 V CB 1.774 33.520 31.823 -0.128 0.000 1.009 130 V HN 0.477 nan 8.190 nan 0.000 0.426 131 I N 2.859 123.367 120.570 -0.104 0.000 2.797 131 I HA 0.691 4.859 4.170 -0.003 0.000 0.307 131 I C -0.761 175.320 176.117 -0.061 0.000 1.033 131 I CA -0.763 60.485 61.300 -0.086 0.000 1.071 131 I CB 2.279 40.237 38.000 -0.071 0.000 1.255 131 I HN 0.527 nan 8.210 nan 0.000 0.445 132 Q N 4.218 123.987 119.800 -0.051 0.000 2.341 132 Q HA 0.506 4.845 4.340 -0.003 0.000 0.268 132 Q C -2.364 173.618 176.000 -0.030 0.000 1.013 132 Q CA -1.801 53.980 55.803 -0.036 0.000 0.798 132 Q CB 1.815 30.534 28.738 -0.031 0.000 1.253 132 Q HN 0.565 nan 8.270 nan 0.000 0.457 133 P HA 0.189 nan 4.420 nan 0.000 0.276 133 P C -0.934 176.356 177.300 -0.016 0.000 1.252 133 P CA -0.562 62.526 63.100 -0.020 0.000 0.802 133 P CB 1.125 32.814 31.700 -0.018 0.000 1.035 134 K N 0.893 121.285 120.400 -0.014 0.000 2.401 134 K HA 0.234 4.552 4.320 -0.003 0.000 0.278 134 K C 0.145 176.739 176.600 -0.009 0.000 1.018 134 K CA -0.263 56.017 56.287 -0.011 0.000 0.981 134 K CB 0.237 32.731 32.500 -0.009 0.000 0.933 134 K HN 0.335 nan 8.250 nan 0.000 0.477 135 I N 2.855 123.420 120.570 -0.007 0.000 2.315 135 I HA 0.165 4.333 4.170 -0.003 0.000 0.291 135 I C 0.135 176.249 176.117 -0.005 0.000 1.006 135 I CA -0.050 61.246 61.300 -0.006 0.000 1.265 135 I CB 0.920 38.917 38.000 -0.005 0.000 1.387 135 I HN 0.712 nan 8.210 nan 0.000 0.475 136 E N 5.677 125.875 120.200 -0.004 0.000 2.191 136 E HA 0.237 4.585 4.350 -0.003 0.000 0.263 136 E C -0.669 175.929 176.600 -0.003 0.000 0.881 136 E CA -0.562 55.836 56.400 -0.003 0.000 0.757 136 E CB 1.743 31.441 29.700 -0.004 0.000 1.147 136 E HN 0.621 nan 8.360 nan 0.000 0.414 137 E N 4.056 124.255 120.200 -0.002 0.000 2.373 137 E HA 0.171 4.520 4.350 -0.003 0.000 0.267 137 E C -0.638 175.961 176.600 -0.001 0.000 1.032 137 E CA 0.032 56.432 56.400 -0.001 0.000 0.889 137 E CB 0.741 30.441 29.700 -0.000 0.000 0.984 137 E HN 0.412 nan 8.360 nan 0.000 0.425 138 R N 1.962 122.461 120.500 -0.001 0.000 2.867 138 R HA 0.516 4.855 4.340 -0.003 0.000 0.268 138 R C -0.208 176.092 176.300 -0.000 0.000 1.014 138 R CA -0.335 55.764 56.100 -0.001 0.000 0.946 138 R CB 1.673 31.973 30.300 -0.001 0.000 1.208 138 R HN 0.568 nan 8.270 nan 0.000 0.477 139 A N 0.769 123.589 122.820 -0.000 0.000 1.963 139 A HA 0.280 4.599 4.320 -0.003 0.000 0.207 139 A C 0.748 178.332 177.584 0.001 0.000 1.243 139 A CA 0.958 52.995 52.037 0.000 0.000 0.728 139 A CB 0.087 19.087 19.000 0.000 0.000 0.895 139 A HN 0.553 nan 8.150 nan 0.000 0.467 140 K N -0.083 120.317 120.400 0.000 0.000 2.350 140 K HA 0.769 5.087 4.320 -0.003 0.000 0.241 140 K C -0.232 176.368 176.600 -0.000 0.000 0.994 140 K CA -0.628 55.660 56.287 0.000 0.000 0.839 140 K CB 0.554 33.054 32.500 -0.000 0.000 1.244 140 K HN 0.263 nan 8.250 nan 0.000 0.443 148 A N 0.009 122.788 122.820 -0.068 0.000 2.462 148 A HA 0.768 5.086 4.320 -0.003 0.000 0.243 148 A C 1.432 178.944 177.584 -0.119 0.000 1.076 148 A CA 1.157 53.134 52.037 -0.099 0.000 0.773 148 A CB 0.641 19.590 19.000 -0.085 0.000 1.010 148 A HN 2.691 nan 8.150 nan 0.000 0.493 149 G N 0.796 109.480 108.800 -0.194 0.000 3.110 149 G HA2 0.199 4.158 3.960 -0.003 0.000 0.205 149 G HA3 0.199 4.158 3.960 -0.003 0.000 0.205 149 G C 0.614 175.309 174.900 -0.343 0.000 1.019 149 G CA 0.334 45.306 45.100 -0.213 0.000 0.826 149 G HN 1.657 nan 8.290 nan 0.000 0.481 150 G N -0.406 108.204 108.800 -0.317 0.000 2.511 150 G HA2 0.687 4.645 3.960 -0.003 0.000 0.316 150 G HA3 0.687 4.645 3.960 -0.003 0.000 0.316 150 G C -0.695 173.914 174.900 -0.486 0.000 1.210 150 G CA -0.815 44.131 45.100 -0.256 0.000 0.969 150 G HN 0.185 nan 8.290 nan 0.000 0.492 151 F N 0.000 119.948 119.950 -0.003 0.000 2.286 151 F HA 0.000 4.526 4.527 -0.001 0.000 0.279 151 F CA 0.000 57.998 58.000 -0.003 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