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_B DATA FIRST_RESID 8 DATA SEQUENCE APTLGIIRLE HAKGLDLPAY ETAGSAGMDL RAAVAEDRQI VLLPGRRTLV DATA SEQUENCE PTGLILEIPQ GYEVQIRPRS GLAFKNGITC LNTPGTIDSD YRGEVKVLLI DATA SEQUENCE NLGDDDFRIE RGMRIAQAVF APVIQPKIEE RA 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 0.000 177.512 177.584 -0.120 0.000 1.274 8 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 8 A CB 0.000 18.925 19.000 -0.125 0.000 0.831 9 P HA 0.610 nan 4.420 nan 0.000 0.272 9 P C -0.385 176.756 177.300 -0.264 0.000 1.240 9 P CA -0.058 62.911 63.100 -0.218 0.000 0.791 9 P CB 0.479 31.937 31.700 -0.404 0.000 0.978 10 T N 1.436 115.893 114.554 -0.162 0.000 2.771 10 T HA 0.401 4.750 4.350 -0.002 0.000 0.281 10 T C -0.556 174.079 174.700 -0.108 0.000 0.982 10 T CA -0.382 61.636 62.100 -0.137 0.000 0.978 10 T CB 0.571 69.402 68.868 -0.061 0.000 0.930 10 T HN 0.262 nan 8.240 nan 0.000 0.447 11 L N 4.078 125.216 121.223 -0.143 0.000 2.265 11 L HA 0.711 5.050 4.340 -0.002 0.000 0.289 11 L C 0.459 177.327 176.870 -0.003 0.000 1.033 11 L CA -0.099 54.724 54.840 -0.028 0.000 0.814 11 L CB 0.566 42.591 42.059 -0.055 0.000 1.203 11 L HN 0.695 nan 8.230 nan 0.000 0.423 12 G N 6.223 115.041 108.800 0.030 0.000 2.390 12 G HA2 0.546 4.505 3.960 -0.002 0.000 0.270 12 G HA3 0.546 4.505 3.960 -0.002 0.000 0.270 12 G C -0.654 174.256 174.900 0.018 0.000 1.211 12 G CA -0.438 44.672 45.100 0.016 0.000 0.842 12 G HN 0.642 nan 8.290 nan 0.000 0.519 13 I N 2.261 122.832 120.570 0.002 0.000 2.478 13 I HA 0.308 4.477 4.170 -0.002 0.000 0.287 13 I C -0.479 175.629 176.117 -0.015 0.000 1.042 13 I CA -0.581 60.717 61.300 -0.004 0.000 1.067 13 I CB 2.177 40.170 38.000 -0.011 0.000 1.233 13 I HN 0.215 nan 8.210 nan 0.000 0.431 14 I N 5.906 126.464 120.570 -0.020 0.000 2.336 14 I HA 0.390 4.559 4.170 -0.002 0.000 0.292 14 I C 0.166 176.258 176.117 -0.042 0.000 0.991 14 I CA -0.655 60.628 61.300 -0.028 0.000 1.227 14 I CB 1.195 39.178 38.000 -0.029 0.000 1.366 14 I HN 0.431 nan 8.210 nan 0.000 0.466 15 R N 6.502 126.974 120.500 -0.047 0.000 2.216 15 R HA 0.463 4.801 4.340 -0.002 0.000 0.332 15 R C -0.429 175.825 176.300 -0.076 0.000 1.056 15 R CA -0.562 55.496 56.100 -0.071 0.000 0.901 15 R CB 0.779 31.042 30.300 -0.061 0.000 1.039 15 R HN 0.527 nan 8.270 nan 0.000 0.456 16 L N 2.114 123.265 121.223 -0.121 0.000 2.475 16 L HA -0.009 4.330 4.340 -0.002 0.000 0.250 16 L C 1.784 178.607 176.870 -0.079 0.000 1.224 16 L CA -0.331 54.454 54.840 -0.091 0.000 0.821 16 L CB 0.458 42.458 42.059 -0.099 0.000 1.141 16 L HN 0.556 nan 8.230 nan 0.000 0.494 17 E N 0.552 120.777 120.200 0.040 0.000 2.085 17 E HA -0.219 4.129 4.350 -0.002 0.000 0.194 17 E C 1.729 178.380 176.600 0.084 0.000 0.994 17 E CA 1.461 57.900 56.400 0.064 0.000 0.801 17 E CB -0.364 29.389 29.700 0.089 0.000 0.743 17 E HN 0.667 nan 8.360 nan 0.000 0.453 18 H N -1.046 118.024 119.070 0.001 0.000 2.556 18 H HA 0.321 4.875 4.556 -0.003 0.000 0.268 18 H C 1.111 176.440 175.328 0.002 0.000 0.996 18 H CA 0.971 57.021 56.048 0.002 0.000 1.157 18 H CB -0.075 29.690 29.762 0.004 0.000 1.355 18 H HN 0.073 nan 8.280 nan 0.000 0.597 19 A N 1.097 123.791 122.820 -0.210 0.000 2.431 19 A HA 0.126 4.445 4.320 -0.002 0.000 0.239 19 A C 1.960 179.497 177.584 -0.078 0.000 1.230 19 A CA -0.445 51.498 52.037 -0.158 0.000 0.928 19 A CB 0.224 19.091 19.000 -0.222 0.000 1.006 19 A HN 0.055 nan 8.150 nan 0.000 0.520 20 K N 0.232 120.601 120.400 -0.051 0.000 2.097 20 K HA -0.109 4.209 4.320 -0.002 0.000 0.206 20 K C 1.759 178.347 176.600 -0.019 0.000 1.049 20 K CA 1.435 57.704 56.287 -0.030 0.000 0.933 20 K CB -0.535 31.956 32.500 -0.014 0.000 0.717 20 K HN 0.413 nan 8.250 nan 0.000 0.442 21 G N 0.950 109.744 108.800 -0.011 0.000 2.848 21 G HA2 0.067 4.025 3.960 -0.002 0.000 0.208 21 G HA3 0.067 4.025 3.960 -0.002 0.000 0.208 21 G C 0.594 175.488 174.900 -0.010 0.000 1.152 21 G CA -0.033 45.063 45.100 -0.006 0.000 0.789 21 G HN 0.039 nan 8.290 nan 0.000 0.531 22 L N 0.336 121.549 121.223 -0.017 0.000 2.334 22 L HA 0.393 4.732 4.340 -0.002 0.000 0.272 22 L C -0.560 176.296 176.870 -0.023 0.000 1.020 22 L CA -1.273 53.556 54.840 -0.018 0.000 0.812 22 L CB 1.546 43.592 42.059 -0.021 0.000 1.264 22 L HN -0.103 nan 8.230 nan 0.000 0.439 23 D N 1.592 121.979 120.400 -0.021 0.000 2.399 23 D HA 0.230 4.869 4.640 -0.002 0.000 0.241 23 D C 0.173 176.454 176.300 -0.032 0.000 1.133 23 D CA -0.061 53.925 54.000 -0.024 0.000 0.890 23 D CB 1.010 41.797 40.800 -0.021 0.000 1.201 23 D HN 0.229 nan 8.370 nan 0.000 0.432 24 L N 2.593 123.797 121.223 -0.032 0.000 2.506 24 L HA 0.056 4.395 4.340 -0.002 0.000 0.281 24 L C -1.693 175.147 176.870 -0.050 0.000 1.228 24 L CA -1.208 53.608 54.840 -0.039 0.000 0.850 24 L CB -0.210 41.828 42.059 -0.034 0.000 1.110 24 L HN 0.202 nan 8.230 nan 0.000 0.496 25 P HA 0.282 nan 4.420 nan 0.000 0.269 25 P C -1.124 176.103 177.300 -0.123 0.000 1.215 25 P CA -0.225 62.814 63.100 -0.100 0.000 0.780 25 P CB 0.910 32.543 31.700 -0.112 0.000 0.898 26 A N 1.411 124.128 122.820 -0.172 0.000 2.612 26 A HA 0.569 4.888 4.320 -0.002 0.000 0.293 26 A C -1.736 175.702 177.584 -0.244 0.000 1.075 26 A CA -0.609 51.338 52.037 -0.150 0.000 0.680 26 A CB 0.575 19.550 19.000 -0.043 0.000 1.279 26 A HN 0.373 nan 8.150 nan 0.000 0.411 27 Y N 0.899 121.188 120.300 -0.019 0.000 2.316 27 Y HA 0.321 4.869 4.550 -0.002 0.000 0.331 27 Y C 1.538 177.432 175.900 -0.010 0.000 1.083 27 Y CA 0.547 58.639 58.100 -0.013 0.000 1.206 27 Y CB 1.340 39.788 38.460 -0.021 0.000 1.195 27 Y HN 1.010 nan 8.280 nan 0.000 0.497 28 E N 1.291 121.563 120.200 0.119 0.000 2.051 28 E HA -0.118 4.231 4.350 -0.002 0.000 0.192 28 E C 0.377 177.020 176.600 0.071 0.000 0.991 28 E CA 1.489 57.931 56.400 0.069 0.000 0.799 28 E CB 0.286 30.015 29.700 0.049 0.000 0.748 28 E HN 0.759 nan 8.360 nan 0.000 0.449 29 T N -4.601 110.004 114.554 0.085 0.000 2.864 29 T HA 0.622 4.971 4.350 -0.002 0.000 0.289 29 T C 0.829 175.554 174.700 0.041 0.000 1.082 29 T CA -0.375 61.755 62.100 0.052 0.000 1.009 29 T CB 1.395 70.283 68.868 0.034 0.000 1.234 29 T HN -0.016 nan 8.240 nan 0.000 0.526 30 A N 0.127 122.951 122.820 0.006 0.000 2.076 30 A HA 0.217 4.536 4.320 -0.002 0.000 0.220 30 A C 2.172 179.734 177.584 -0.035 0.000 1.160 30 A CA 1.710 53.730 52.037 -0.029 0.000 0.653 30 A CB -1.418 17.566 19.000 -0.028 0.000 0.801 30 A HN 1.172 nan 8.150 nan 0.000 0.455 31 G N -0.906 107.891 108.800 -0.006 0.000 2.777 31 G HA2 0.221 4.180 3.960 -0.002 0.000 0.211 31 G HA3 0.221 4.180 3.960 -0.002 0.000 0.211 31 G C 0.631 175.543 174.900 0.020 0.000 1.149 31 G CA 0.499 45.599 45.100 -0.000 0.000 0.785 31 G HN 0.407 nan 8.290 nan 0.000 0.536 32 S N 0.196 115.930 115.700 0.056 0.000 2.562 32 S HA 0.407 4.876 4.470 -0.002 0.000 0.281 32 S C 1.444 176.129 174.600 0.141 0.000 1.333 32 S CA 0.067 58.344 58.200 0.128 0.000 1.052 32 S CB 1.677 65.015 63.200 0.230 0.000 0.884 32 S HN 0.391 nan 8.310 nan 0.000 0.506 33 A N 2.789 125.699 122.820 0.150 0.000 1.984 33 A HA 0.488 4.806 4.320 -0.002 0.000 0.214 33 A C 1.068 178.824 177.584 0.287 0.000 1.173 33 A CA 0.757 52.887 52.037 0.155 0.000 0.673 33 A CB -0.283 18.776 19.000 0.099 0.000 0.830 33 A HN 0.846 nan 8.150 nan 0.000 0.453 34 G N -1.809 107.154 108.800 0.272 0.000 2.798 34 G HA2 0.576 4.535 3.960 -0.002 0.000 0.286 34 G HA3 0.576 4.535 3.960 -0.002 0.000 0.286 34 G C -0.978 173.878 174.900 -0.074 0.000 1.389 34 G CA -0.781 44.423 45.100 0.174 0.000 0.894 34 G HN 0.067 nan 8.290 nan 0.000 0.488 35 M N 1.373 120.829 119.600 -0.240 0.000 2.253 35 M HA 0.277 4.756 4.480 -0.002 0.000 0.314 35 M C -1.219 174.993 176.300 -0.147 0.000 1.019 35 M CA -0.819 54.274 55.300 -0.344 0.000 0.932 35 M CB 2.077 34.384 32.600 -0.489 0.000 1.606 35 M HN 0.336 nan 8.290 nan 0.000 0.430 36 D N 3.765 124.106 120.400 -0.099 0.000 2.455 36 D HA 0.271 4.910 4.640 -0.002 0.000 0.241 36 D C -0.595 175.677 176.300 -0.046 0.000 1.138 36 D CA 0.544 54.516 54.000 -0.047 0.000 0.877 36 D CB 0.893 41.676 40.800 -0.027 0.000 1.187 36 D HN 0.436 nan 8.370 nan 0.000 0.451 37 L N 2.390 123.601 121.223 -0.020 0.000 2.334 37 L HA 0.504 4.842 4.340 -0.002 0.000 0.276 37 L C 0.734 177.607 176.870 0.005 0.000 1.014 37 L CA -0.833 54.000 54.840 -0.011 0.000 0.815 37 L CB 1.711 43.770 42.059 0.001 0.000 1.268 37 L HN 0.081 nan 8.230 nan 0.000 0.428 38 R N 1.025 121.528 120.500 0.005 0.000 2.787 38 R HA 0.716 5.054 4.340 -0.002 0.000 0.271 38 R C -0.612 175.703 176.300 0.024 0.000 0.993 38 R CA -0.913 55.196 56.100 0.014 0.000 0.993 38 R CB 1.950 32.252 30.300 0.005 0.000 1.155 38 R HN 0.701 nan 8.270 nan 0.000 0.486 39 A N 0.928 123.769 122.820 0.034 0.000 2.354 39 A HA 0.436 4.754 4.320 -0.002 0.000 0.281 39 A C 0.474 178.085 177.584 0.046 0.000 1.174 39 A CA -0.147 51.917 52.037 0.046 0.000 0.828 39 A CB 0.454 19.483 19.000 0.047 0.000 1.099 39 A HN 0.840 nan 8.150 nan 0.000 0.516 40 A N 3.179 126.041 122.820 0.070 0.000 2.577 40 A HA 0.455 4.774 4.320 -0.002 0.000 0.280 40 A C 0.776 178.452 177.584 0.154 0.000 1.331 40 A CA 0.300 52.396 52.037 0.099 0.000 0.935 40 A CB -1.122 17.923 19.000 0.076 0.000 1.082 40 A HN 1.697 nan 8.150 nan 0.000 0.525 41 V N -2.439 117.530 119.914 0.092 0.000 3.139 41 V HA 0.527 4.646 4.120 -0.002 0.000 0.307 41 V C 0.785 176.908 176.094 0.047 0.000 1.095 41 V CA -0.763 61.573 62.300 0.059 0.000 1.160 41 V CB -0.129 31.713 31.823 0.031 0.000 1.003 41 V HN 0.759 nan 8.190 nan 0.000 0.489 42 A N 1.366 124.200 122.820 0.024 0.000 2.483 42 A HA 0.275 4.593 4.320 -0.002 0.000 0.238 42 A C 1.220 178.810 177.584 0.010 0.000 1.070 42 A CA 0.491 52.539 52.037 0.017 0.000 0.770 42 A CB -0.003 18.998 19.000 0.001 0.000 1.008 42 A HN 1.149 nan 8.150 nan 0.000 0.497 43 E N 0.964 121.169 120.200 0.009 0.000 2.118 43 E HA -0.214 4.134 4.350 -0.002 0.000 0.195 43 E C 1.017 177.614 176.600 -0.005 0.000 0.992 43 E CA 2.099 58.500 56.400 0.002 0.000 0.804 43 E CB -0.039 29.662 29.700 0.002 0.000 0.741 43 E HN 0.779 nan 8.360 nan 0.000 0.458 44 D N -1.134 119.264 120.400 -0.004 0.000 2.325 44 D HA -0.028 4.611 4.640 -0.002 0.000 0.225 44 D C 0.118 176.413 176.300 -0.009 0.000 1.096 44 D CA 0.026 54.022 54.000 -0.007 0.000 0.844 44 D CB 0.126 40.922 40.800 -0.006 0.000 0.925 44 D HN -0.043 nan 8.370 nan 0.000 0.513 45 R N 1.341 121.836 120.500 -0.009 0.000 2.772 45 R HA 0.127 4.466 4.340 -0.002 0.000 0.358 45 R C 0.033 176.327 176.300 -0.011 0.000 1.143 45 R CA -0.305 55.789 56.100 -0.010 0.000 1.153 45 R CB 0.266 30.560 30.300 -0.009 0.000 1.329 45 R HN 0.502 nan 8.270 nan 0.000 0.615 46 Q N 0.920 120.710 119.800 -0.018 0.000 2.432 46 Q HA 0.342 4.681 4.340 -0.002 0.000 0.264 46 Q C 0.185 176.169 176.000 -0.026 0.000 1.035 46 Q CA 0.141 55.927 55.803 -0.028 0.000 0.908 46 Q CB 0.902 29.615 28.738 -0.042 0.000 1.280 46 Q HN 0.373 nan 8.270 nan 0.000 0.455 47 I N -2.076 118.476 120.570 -0.031 0.000 3.042 47 I HA 0.693 4.862 4.170 -0.002 0.000 0.310 47 I C -1.142 174.957 176.117 -0.030 0.000 1.117 47 I CA -1.641 59.648 61.300 -0.018 0.000 1.003 47 I CB 2.335 40.337 38.000 0.002 0.000 1.228 47 I HN 0.430 nan 8.210 nan 0.000 0.443 48 V N 4.027 123.936 119.914 -0.009 0.000 2.409 48 V HA 0.353 4.472 4.120 -0.002 0.000 0.291 48 V C -0.412 175.709 176.094 0.045 0.000 1.020 48 V CA -0.528 61.773 62.300 0.002 0.000 0.848 48 V CB 1.501 33.322 31.823 -0.003 0.000 0.990 48 V HN 0.532 nan 8.190 nan 0.000 0.430 49 L N 6.805 128.088 121.223 0.101 0.000 2.261 49 L HA 0.490 4.829 4.340 -0.002 0.000 0.289 49 L C -0.184 176.751 176.870 0.108 0.000 1.059 49 L CA 0.396 55.309 54.840 0.123 0.000 0.816 49 L CB 0.478 42.656 42.059 0.198 0.000 1.191 49 L HN 0.497 nan 8.230 nan 0.000 0.431 50 L N 6.471 127.731 121.223 0.063 0.000 2.453 50 L HA 0.371 4.709 4.340 -0.002 0.000 0.261 50 L C -1.830 175.062 176.870 0.037 0.000 1.179 50 L CA -1.988 52.880 54.840 0.047 0.000 0.813 50 L CB 0.148 42.224 42.059 0.029 0.000 1.110 50 L HN 0.459 nan 8.230 nan 0.000 0.466 51 P HA -0.032 nan 4.420 nan 0.000 0.261 51 P C 0.708 178.011 177.300 0.005 0.000 1.173 51 P CA 1.148 64.254 63.100 0.010 0.000 0.760 51 P CB 0.542 32.245 31.700 0.006 0.000 0.783 52 G N 2.040 110.839 108.800 -0.003 0.000 2.253 52 G HA2 -0.225 3.733 3.960 -0.002 0.000 0.251 52 G HA3 -0.225 3.733 3.960 -0.002 0.000 0.251 52 G C 0.336 175.236 174.900 -0.000 0.000 0.998 52 G CA -0.293 44.804 45.100 -0.004 0.000 0.621 52 G HN 0.508 nan 8.290 nan 0.000 0.524 53 R N 0.638 121.142 120.500 0.007 0.000 2.549 53 R HA 0.712 5.051 4.340 -0.002 0.000 0.267 53 R C 0.823 177.130 176.300 0.013 0.000 1.045 53 R CA -0.296 55.812 56.100 0.012 0.000 1.115 53 R CB 0.819 31.131 30.300 0.020 0.000 1.121 53 R HN 0.767 nan 8.270 nan 0.000 0.543 54 R N -1.160 119.348 120.500 0.014 0.000 2.854 54 R HA 0.671 5.010 4.340 -0.002 0.000 0.271 54 R C -0.921 175.393 176.300 0.023 0.000 0.994 54 R CA -0.764 55.345 56.100 0.015 0.000 0.945 54 R CB 2.016 32.321 30.300 0.007 0.000 1.194 54 R HN 0.501 nan 8.270 nan 0.000 0.476 55 T N 1.279 115.850 114.554 0.029 0.000 2.982 55 T HA 0.327 4.675 4.350 -0.002 0.000 0.321 55 T C -1.892 172.828 174.700 0.034 0.000 1.229 55 T CA -0.731 61.389 62.100 0.033 0.000 1.044 55 T CB 1.526 70.421 68.868 0.045 0.000 1.184 55 T HN 0.459 nan 8.240 nan 0.000 0.477 56 L N 5.771 127.012 121.223 0.031 0.000 2.255 56 L HA 0.671 5.009 4.340 -0.002 0.000 0.289 56 L C -0.795 176.101 176.870 0.042 0.000 1.046 56 L CA -0.176 54.684 54.840 0.033 0.000 0.816 56 L CB 0.780 42.856 42.059 0.028 0.000 1.197 56 L HN 0.481 nan 8.230 nan 0.000 0.427 57 V N 7.884 127.828 119.914 0.051 0.000 2.370 57 V HA 0.458 4.576 4.120 -0.002 0.000 0.279 57 V C -1.990 174.147 176.094 0.073 0.000 1.029 57 V CA -1.513 60.823 62.300 0.060 0.000 0.870 57 V CB 1.106 32.969 31.823 0.066 0.000 0.984 57 V HN 0.688 nan 8.190 nan 0.000 0.451 58 P HA 0.179 nan 4.420 nan 0.000 0.275 58 P C 0.615 177.986 177.300 0.119 0.000 1.228 58 P CA -0.062 63.119 63.100 0.136 0.000 0.786 58 P CB 1.151 32.973 31.700 0.204 0.000 0.927 59 T N -2.605 112.001 114.554 0.086 0.000 3.022 59 T HA 0.240 4.589 4.350 -0.002 0.000 0.250 59 T C 1.370 176.027 174.700 -0.072 0.000 1.060 59 T CA 0.665 62.779 62.100 0.023 0.000 1.013 59 T CB -0.893 67.985 68.868 0.018 0.000 0.982 59 T HN 0.631 nan 8.240 nan 0.000 0.508 60 G N 1.527 110.237 108.800 -0.150 0.000 2.168 60 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.257 60 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.257 60 G C -0.117 174.639 174.900 -0.240 0.000 0.997 60 G CA 0.546 45.339 45.100 -0.512 0.000 0.708 60 G HN 0.657 nan 8.290 nan 0.000 0.520 61 L N -0.044 121.122 121.223 -0.095 0.000 2.334 61 L HA 0.700 5.038 4.340 -0.002 0.000 0.276 61 L C 0.486 177.347 176.870 -0.014 0.000 1.014 61 L CA -1.157 53.654 54.840 -0.049 0.000 0.815 61 L CB 1.834 43.881 42.059 -0.020 0.000 1.268 61 L HN -0.012 nan 8.230 nan 0.000 0.428 62 I N 3.586 124.141 120.570 -0.025 0.000 2.404 62 I HA 0.401 4.570 4.170 -0.002 0.000 0.293 62 I C -0.532 175.583 176.117 -0.002 0.000 0.992 62 I CA -0.525 60.758 61.300 -0.029 0.000 1.149 62 I CB 1.901 39.863 38.000 -0.064 0.000 1.315 62 I HN 0.353 nan 8.210 nan 0.000 0.446 63 L N 6.193 127.433 121.223 0.029 0.000 2.317 63 L HA 0.477 4.815 4.340 -0.002 0.000 0.281 63 L C -0.249 176.656 176.870 0.058 0.000 1.024 63 L CA -0.602 54.276 54.840 0.062 0.000 0.810 63 L CB 1.386 43.510 42.059 0.109 0.000 1.240 63 L HN 0.560 nan 8.230 nan 0.000 0.427 64 E N 4.643 124.882 120.200 0.066 0.000 2.255 64 E HA 0.408 4.756 4.350 -0.002 0.000 0.245 64 E C -0.960 175.710 176.600 0.116 0.000 0.909 64 E CA -0.276 56.165 56.400 0.068 0.000 0.747 64 E CB 1.776 31.500 29.700 0.039 0.000 1.215 64 E HN 0.443 nan 8.360 nan 0.000 0.424 65 I N 4.173 124.829 120.570 0.142 0.000 2.353 65 I HA 0.250 4.419 4.170 -0.002 0.000 0.293 65 I C -2.073 174.156 176.117 0.186 0.000 0.992 65 I CA -2.243 59.180 61.300 0.205 0.000 1.268 65 I CB 0.939 39.022 38.000 0.137 0.000 1.387 65 I HN 0.164 nan 8.210 nan 0.000 0.478 66 P HA 0.044 nan 4.420 nan 0.000 0.272 66 P C -0.853 176.605 177.300 0.264 0.000 1.230 66 P CA -0.531 62.712 63.100 0.239 0.000 0.788 66 P CB 0.437 32.297 31.700 0.267 0.000 0.949 67 Q N 1.086 120.990 119.800 0.173 0.000 2.283 67 Q HA 0.260 4.599 4.340 -0.002 0.000 0.301 67 Q C 1.175 177.213 176.000 0.064 0.000 1.063 67 Q CA 1.932 57.794 55.803 0.098 0.000 0.952 67 Q CB -0.760 28.016 28.738 0.064 0.000 1.166 67 Q HN 0.817 nan 8.270 nan 0.000 0.381 68 G N 2.078 110.830 108.800 -0.079 0.000 2.176 68 G HA2 -0.256 3.703 3.960 -0.002 0.000 0.232 68 G HA3 -0.256 3.703 3.960 -0.002 0.000 0.232 68 G C -0.656 173.863 174.900 -0.635 0.000 0.986 68 G CA 0.110 45.006 45.100 -0.340 0.000 0.643 68 G HN 0.560 nan 8.290 nan 0.000 0.522 69 Y N 0.532 120.760 120.300 -0.120 0.000 2.605 69 Y HA 0.657 5.205 4.550 -0.003 0.000 0.343 69 Y C 0.273 175.995 175.900 -0.297 0.000 1.036 69 Y CA -0.567 57.353 58.100 -0.299 0.000 1.065 69 Y CB 1.570 39.697 38.460 -0.554 0.000 1.288 69 Y HN 0.416 nan 8.280 nan 0.000 0.481 70 E N -0.740 119.331 120.200 -0.215 0.000 2.433 70 E HA 0.810 5.159 4.350 -0.002 0.000 0.273 70 E C -2.094 174.378 176.600 -0.213 0.000 0.950 70 E CA -1.124 55.182 56.400 -0.157 0.000 0.796 70 E CB 2.378 32.024 29.700 -0.091 0.000 1.330 70 E HN 0.275 nan 8.360 nan 0.000 0.455 71 V N 1.361 121.231 119.914 -0.074 0.000 2.448 71 V HA 0.251 4.370 4.120 -0.002 0.000 0.295 71 V C -0.769 175.331 176.094 0.010 0.000 1.025 71 V CA -0.672 61.628 62.300 0.000 0.000 0.859 71 V CB 1.495 33.365 31.823 0.079 0.000 0.988 71 V HN 0.609 nan 8.190 nan 0.000 0.431 72 Q N 4.539 124.354 119.800 0.024 0.000 2.257 72 Q HA 0.533 4.872 4.340 -0.002 0.000 0.255 72 Q C -0.949 175.068 176.000 0.028 0.000 0.920 72 Q CA -0.658 55.156 55.803 0.018 0.000 0.927 72 Q CB 2.144 30.894 28.738 0.020 0.000 1.229 72 Q HN 0.494 nan 8.270 nan 0.000 0.433 73 I N 3.521 124.101 120.570 0.016 0.000 2.297 73 I HA 0.293 4.462 4.170 -0.002 0.000 0.291 73 I C 0.234 176.358 176.117 0.013 0.000 1.033 73 I CA 0.025 61.335 61.300 0.017 0.000 1.253 73 I CB 0.219 38.226 38.000 0.011 0.000 1.396 73 I HN 0.497 nan 8.210 nan 0.000 0.476 74 R N 6.553 127.064 120.500 0.018 0.000 2.732 74 R HA 0.557 4.895 4.340 -0.002 0.000 0.278 74 R C -2.502 173.806 176.300 0.014 0.000 0.976 74 R CA -1.786 54.324 56.100 0.016 0.000 0.963 74 R CB 1.405 31.719 30.300 0.023 0.000 1.150 74 R HN 0.254 nan 8.270 nan 0.000 0.478 75 P HA 0.069 nan 4.420 nan 0.000 0.272 75 P C -0.771 176.536 177.300 0.013 0.000 1.223 75 P CA -0.167 62.936 63.100 0.006 0.000 0.784 75 P CB 0.567 32.267 31.700 -0.000 0.000 0.923 76 R N 1.185 121.694 120.500 0.014 0.000 2.347 76 R HA 0.090 4.428 4.340 -0.002 0.000 0.304 76 R C 1.583 177.898 176.300 0.026 0.000 1.072 76 R CA 0.139 56.253 56.100 0.023 0.000 0.980 76 R CB 0.301 30.620 30.300 0.032 0.000 0.986 76 R HN 0.588 nan 8.270 nan 0.000 0.448 77 S N 2.252 117.972 115.700 0.033 0.000 2.368 77 S HA -0.122 4.347 4.470 -0.002 0.000 0.224 77 S C 1.974 176.622 174.600 0.081 0.000 1.029 77 S CA 1.001 59.227 58.200 0.043 0.000 0.988 77 S CB -0.258 62.957 63.200 0.026 0.000 0.838 77 S HN 0.772 nan 8.310 nan 0.000 0.462 78 G N 2.047 110.897 108.800 0.082 0.000 2.421 78 G HA2 -0.021 3.938 3.960 -0.002 0.000 0.216 78 G HA3 -0.021 3.938 3.960 -0.002 0.000 0.216 78 G C 1.498 176.469 174.900 0.118 0.000 1.171 78 G CA 0.907 46.082 45.100 0.126 0.000 0.775 78 G HN 0.503 nan 8.290 nan 0.000 0.543 79 L N 0.615 121.873 121.223 0.058 0.000 2.141 79 L HA -0.027 4.312 4.340 -0.002 0.000 0.209 79 L C 3.390 180.220 176.870 -0.067 0.000 1.094 79 L CA 0.867 55.699 54.840 -0.014 0.000 0.763 79 L CB -0.431 41.595 42.059 -0.055 0.000 0.908 79 L HN 0.321 nan 8.230 nan 0.000 0.437 80 A N 0.163 122.976 122.820 -0.012 0.000 1.877 80 A HA -0.257 4.062 4.320 -0.002 0.000 0.216 80 A C 2.151 179.762 177.584 0.045 0.000 1.186 80 A CA 1.515 53.547 52.037 -0.009 0.000 0.620 80 A CB -0.767 18.246 19.000 0.021 0.000 0.822 80 A HN 0.367 nan 8.150 nan 0.000 0.443 81 F N 1.272 121.200 119.950 -0.037 0.000 2.051 81 F HA -0.071 4.457 4.527 0.002 0.000 0.296 81 F C 2.671 178.458 175.800 -0.021 0.000 1.122 81 F CA 2.714 60.700 58.000 -0.023 0.000 1.201 81 F CB -0.725 38.269 39.000 -0.010 0.000 0.978 81 F HN 0.251 nan 8.300 nan 0.000 0.472 82 K N 0.078 120.355 120.400 -0.205 0.000 2.057 82 K HA -0.097 4.222 4.320 -0.002 0.000 0.206 82 K C 1.663 178.124 176.600 -0.231 0.000 1.050 82 K CA 2.123 58.225 56.287 -0.307 0.000 0.935 82 K CB -1.316 31.158 32.500 -0.044 0.000 0.715 82 K HN 0.658 nan 8.250 nan 0.000 0.439 83 N N -2.808 115.792 118.700 -0.167 0.000 2.166 83 N HA 0.280 5.018 4.740 -0.002 0.000 0.213 83 N C 0.849 176.237 175.510 -0.204 0.000 1.222 83 N CA 0.410 53.362 53.050 -0.163 0.000 0.900 83 N CB 1.531 39.895 38.487 -0.206 0.000 1.055 83 N HN 0.530 nan 8.380 nan 0.000 0.515 84 G N 0.824 109.515 108.800 -0.182 0.000 2.143 84 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.248 84 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.248 84 G C -0.251 174.544 174.900 -0.175 0.000 0.991 84 G CA -0.179 44.837 45.100 -0.141 0.000 0.689 84 G HN 0.156 nan 8.290 nan 0.000 0.522 85 I N 0.665 121.073 120.570 -0.270 0.000 2.396 85 I HA 0.694 4.863 4.170 -0.002 0.000 0.292 85 I C 0.731 176.744 176.117 -0.174 0.000 0.999 85 I CA 0.137 61.250 61.300 -0.313 0.000 1.310 85 I CB 1.193 38.820 38.000 -0.621 0.000 1.404 85 I HN 0.154 nan 8.210 nan 0.000 0.496 86 T N 4.843 119.326 114.554 -0.118 0.000 2.754 86 T HA 0.294 4.642 4.350 -0.002 0.000 0.296 86 T C -1.177 173.497 174.700 -0.044 0.000 1.205 86 T CA -0.367 61.694 62.100 -0.066 0.000 1.009 86 T CB 1.471 70.313 68.868 -0.043 0.000 1.368 86 T HN 0.705 nan 8.240 nan 0.000 0.509 87 C N 3.424 122.709 119.300 -0.025 0.000 2.325 87 C HA 0.562 5.020 4.460 -0.002 0.000 0.347 87 C C 1.900 176.881 174.990 -0.014 0.000 1.263 87 C CA -0.647 58.362 59.018 -0.014 0.000 1.806 87 C CB -1.168 26.569 27.740 -0.006 0.000 2.405 87 C HN 0.899 nan 8.230 nan 0.000 0.537 88 L N 5.404 126.619 121.223 -0.013 0.000 2.093 88 L HA 0.052 4.391 4.340 -0.002 0.000 0.208 88 L C 1.996 178.859 176.870 -0.013 0.000 1.085 88 L CA 1.982 56.814 54.840 -0.013 0.000 0.755 88 L CB -0.440 41.612 42.059 -0.011 0.000 0.904 88 L HN 0.907 nan 8.230 nan 0.000 0.435 89 N N -1.149 117.543 118.700 -0.013 0.000 2.378 89 N HA -0.015 4.724 4.740 -0.002 0.000 0.243 89 N C 0.219 175.719 175.510 -0.016 0.000 1.137 89 N CA 0.070 53.111 53.050 -0.016 0.000 0.862 89 N CB -0.807 37.668 38.487 -0.021 0.000 1.116 89 N HN 0.194 nan 8.380 nan 0.000 0.499 90 T N 2.429 116.976 114.554 -0.012 0.000 2.930 90 T HA 0.186 4.535 4.350 -0.002 0.000 0.306 90 T C -2.203 172.491 174.700 -0.009 0.000 1.045 90 T CA -0.884 61.210 62.100 -0.009 0.000 1.134 90 T CB 0.315 69.179 68.868 -0.006 0.000 0.961 90 T HN 0.248 nan 8.240 nan 0.000 0.545 91 P HA 0.328 nan 4.420 nan 0.000 0.280 91 P C -0.034 177.258 177.300 -0.013 0.000 1.244 91 P CA -0.439 62.658 63.100 -0.005 0.000 0.784 91 P CB 0.559 32.259 31.700 -0.001 0.000 0.913 92 G N 1.759 110.551 108.800 -0.013 0.000 2.406 92 G HA2 0.347 4.306 3.960 -0.002 0.000 0.251 92 G HA3 0.347 4.306 3.960 -0.002 0.000 0.251 92 G C -0.419 174.462 174.900 -0.031 0.000 1.271 92 G CA -0.193 44.892 45.100 -0.025 0.000 0.859 92 G HN 0.437 nan 8.290 nan 0.000 0.540 93 T N 3.618 118.142 114.554 -0.050 0.000 2.770 93 T HA 0.327 4.675 4.350 -0.002 0.000 0.297 93 T C 0.106 174.762 174.700 -0.074 0.000 0.997 93 T CA -0.321 61.748 62.100 -0.051 0.000 0.949 93 T CB 0.700 69.537 68.868 -0.051 0.000 0.941 93 T HN 0.219 nan 8.240 nan 0.000 0.457 94 I N 3.879 124.424 120.570 -0.042 0.000 2.312 94 I HA 0.296 4.464 4.170 -0.002 0.000 0.290 94 I C 0.451 176.575 176.117 0.012 0.000 1.008 94 I CA -1.099 60.187 61.300 -0.023 0.000 1.226 94 I CB 0.811 38.843 38.000 0.054 0.000 1.371 94 I HN 0.508 nan 8.210 nan 0.000 0.468 95 D N 3.846 124.261 120.400 0.025 0.000 2.304 95 D HA 0.081 4.719 4.640 -0.002 0.000 0.247 95 D C 1.283 177.640 176.300 0.094 0.000 1.089 95 D CA 0.010 54.037 54.000 0.045 0.000 0.910 95 D CB 1.434 42.262 40.800 0.047 0.000 1.199 95 D HN 0.579 nan 8.370 nan 0.000 0.426 96 S N 0.566 116.304 115.700 0.064 0.000 2.469 96 S HA -0.211 4.258 4.470 -0.002 0.000 0.238 96 S C 1.167 175.820 174.600 0.088 0.000 0.998 96 S CA 0.998 59.245 58.200 0.080 0.000 0.957 96 S CB 0.041 63.283 63.200 0.069 0.000 0.764 96 S HN 0.379 nan 8.310 nan 0.000 0.514 97 D N -0.370 120.084 120.400 0.091 0.000 2.333 97 D HA 0.130 4.769 4.640 -0.002 0.000 0.208 97 D C -0.030 176.346 176.300 0.127 0.000 0.984 97 D CA 0.090 54.143 54.000 0.089 0.000 0.873 97 D CB -0.020 40.827 40.800 0.078 0.000 0.935 97 D HN 0.519 nan 8.370 nan 0.000 0.521 98 Y N 1.147 121.458 120.300 0.019 0.000 2.402 98 Y HA 0.267 4.816 4.550 -0.002 0.000 0.333 98 Y C 0.448 176.362 175.900 0.023 0.000 1.076 98 Y CA -0.081 58.030 58.100 0.019 0.000 1.299 98 Y CB 0.557 39.027 38.460 0.017 0.000 1.197 98 Y HN -0.241 nan 8.280 nan 0.000 0.517 99 R N 4.392 124.588 120.500 -0.506 0.000 2.629 99 R HA 0.270 4.608 4.340 -0.002 0.000 0.408 99 R C 0.308 176.255 176.300 -0.588 0.000 1.057 99 R CA 0.156 56.001 56.100 -0.426 0.000 1.119 99 R CB 0.539 30.727 30.300 -0.186 0.000 1.403 99 R HN 0.850 nan 8.270 nan 0.000 0.576 100 G N 0.352 108.388 108.800 -1.274 0.000 2.535 100 G HA2 0.149 4.107 3.960 -0.002 0.000 0.303 100 G HA3 0.149 4.107 3.960 -0.002 0.000 0.303 100 G C -0.602 174.064 174.900 -0.390 0.000 1.237 100 G CA -0.397 44.259 45.100 -0.740 0.000 0.986 100 G HN 0.125 nan 8.290 nan 0.000 0.494 101 E N -0.884 119.300 120.200 -0.026 0.000 2.384 101 E HA 0.228 4.576 4.350 -0.002 0.000 0.266 101 E C -0.309 176.439 176.600 0.246 0.000 1.012 101 E CA -0.450 56.007 56.400 0.093 0.000 0.901 101 E CB 0.812 30.584 29.700 0.120 0.000 0.967 101 E HN 0.063 nan 8.360 nan 0.000 0.435 102 V N 5.554 125.587 119.914 0.199 0.000 2.488 102 V HA 0.159 4.278 4.120 -0.002 0.000 0.277 102 V C 0.072 176.238 176.094 0.121 0.000 1.046 102 V CA 0.173 62.585 62.300 0.188 0.000 0.986 102 V CB 0.816 32.721 31.823 0.137 0.000 0.989 102 V HN 0.631 nan 8.190 nan 0.000 0.475 103 K N 3.721 124.180 120.400 0.099 0.000 2.371 103 K HA 0.707 5.025 4.320 -0.002 0.000 0.251 103 K C -1.463 175.165 176.600 0.047 0.000 0.934 103 K CA -0.833 55.500 56.287 0.075 0.000 0.798 103 K CB 2.712 35.258 32.500 0.077 0.000 1.204 103 K HN 0.371 nan 8.250 nan 0.000 0.427 104 V N 3.258 123.199 119.914 0.045 0.000 2.370 104 V HA 0.200 4.318 4.120 -0.002 0.000 0.283 104 V C -0.626 175.485 176.094 0.030 0.000 1.023 104 V CA -0.869 61.450 62.300 0.033 0.000 0.857 104 V CB 1.211 33.056 31.823 0.037 0.000 0.985 104 V HN 0.525 nan 8.190 nan 0.000 0.443 105 L N 7.376 128.609 121.223 0.017 0.000 2.312 105 L HA 0.445 4.783 4.340 -0.002 0.000 0.287 105 L C -0.328 176.548 176.870 0.010 0.000 1.091 105 L CA 0.505 55.353 54.840 0.014 0.000 0.846 105 L CB 0.007 42.068 42.059 0.004 0.000 1.219 105 L HN 0.492 nan 8.230 nan 0.000 0.439 106 L N 5.680 126.914 121.223 0.019 0.000 2.334 106 L HA 0.483 4.822 4.340 -0.002 0.000 0.277 106 L C -0.168 176.701 176.870 -0.002 0.000 1.075 106 L CA -0.369 54.475 54.840 0.007 0.000 0.804 106 L CB 1.665 43.742 42.059 0.030 0.000 1.174 106 L HN 0.572 nan 8.230 nan 0.000 0.438 107 I N 2.508 123.061 120.570 -0.027 0.000 2.545 107 I HA 0.311 4.479 4.170 -0.002 0.000 0.292 107 I C -0.679 175.401 176.117 -0.062 0.000 1.040 107 I CA -0.548 60.735 61.300 -0.029 0.000 1.068 107 I CB 1.949 39.935 38.000 -0.023 0.000 1.251 107 I HN 0.532 nan 8.210 nan 0.000 0.424 108 N N 7.691 126.361 118.700 -0.050 0.000 2.469 108 N HA 0.280 5.018 4.740 -0.002 0.000 0.239 108 N C -0.390 175.086 175.510 -0.057 0.000 1.053 108 N CA -0.082 52.922 53.050 -0.077 0.000 0.937 108 N CB 0.634 39.104 38.487 -0.029 0.000 1.163 108 N HN 0.695 nan 8.380 nan 0.000 0.509 109 L N 1.900 123.081 121.223 -0.071 0.000 2.741 109 L HA 0.401 4.740 4.340 -0.002 0.000 0.237 109 L C 1.258 178.097 176.870 -0.053 0.000 1.178 109 L CA -0.451 54.359 54.840 -0.050 0.000 0.973 109 L CB 0.180 42.212 42.059 -0.044 0.000 1.255 109 L HN 0.448 nan 8.230 nan 0.000 0.498 110 G N -1.222 107.540 108.800 -0.065 0.000 2.795 110 G HA2 0.240 4.199 3.960 -0.002 0.000 0.267 110 G HA3 0.240 4.199 3.960 -0.002 0.000 0.267 110 G C -0.260 174.619 174.900 -0.034 0.000 1.362 110 G CA -0.237 44.828 45.100 -0.058 0.000 1.048 110 G HN 0.013 nan 8.290 nan 0.000 0.547 111 D N -0.154 120.229 120.400 -0.028 0.000 2.431 111 D HA 0.158 4.796 4.640 -0.002 0.000 0.213 111 D C -0.302 175.999 176.300 0.002 0.000 1.130 111 D CA 0.104 54.096 54.000 -0.012 0.000 0.834 111 D CB 0.672 41.463 40.800 -0.015 0.000 0.985 111 D HN 0.267 nan 8.370 nan 0.000 0.504 112 D N 0.814 121.222 120.400 0.013 0.000 2.268 112 D HA 0.141 4.780 4.640 -0.002 0.000 0.249 112 D C -0.092 176.252 176.300 0.073 0.000 1.008 112 D CA -0.338 53.687 54.000 0.041 0.000 0.939 112 D CB 1.622 42.461 40.800 0.066 0.000 1.170 112 D HN -0.182 nan 8.370 nan 0.000 0.468 113 D N 1.118 121.559 120.400 0.068 0.000 2.402 113 D HA 0.096 4.735 4.640 -0.002 0.000 0.235 113 D C -0.441 175.928 176.300 0.114 0.000 1.226 113 D CA -0.074 53.972 54.000 0.077 0.000 0.918 113 D CB -0.118 40.703 40.800 0.035 0.000 1.043 113 D HN 0.173 nan 8.370 nan 0.000 0.506 114 F N 2.676 122.620 119.950 -0.011 0.000 2.424 114 F HA 0.198 4.723 4.527 -0.004 0.000 0.356 114 F C 0.688 176.485 175.800 -0.006 0.000 1.110 114 F CA -0.935 57.059 58.000 -0.010 0.000 1.161 114 F CB 0.657 39.651 39.000 -0.010 0.000 1.115 114 F HN 0.069 nan 8.300 nan 0.000 0.507 115 R N 7.237 127.360 120.500 -0.628 0.000 2.265 115 R HA 0.504 4.843 4.340 -0.002 0.000 0.314 115 R C -1.205 174.694 176.300 -0.669 0.000 1.053 115 R CA -0.396 55.415 56.100 -0.481 0.000 0.931 115 R CB 0.440 30.559 30.300 -0.301 0.000 1.024 115 R HN 0.783 nan 8.270 nan 0.000 0.457 116 I N 3.711 124.091 120.570 -0.317 0.000 2.354 116 I HA 0.280 4.449 4.170 -0.002 0.000 0.292 116 I C -0.057 175.998 176.117 -0.103 0.000 0.989 116 I CA -0.319 60.875 61.300 -0.176 0.000 1.188 116 I CB 1.780 39.777 38.000 -0.004 0.000 1.342 116 I HN 0.560 nan 8.210 nan 0.000 0.457 117 E N 4.750 124.899 120.200 -0.086 0.000 2.312 117 E HA 0.393 4.741 4.350 -0.002 0.000 0.267 117 E C -0.682 175.907 176.600 -0.019 0.000 0.894 117 E CA -1.207 55.161 56.400 -0.052 0.000 0.773 117 E CB 2.392 32.053 29.700 -0.065 0.000 1.241 117 E HN 0.414 nan 8.360 nan 0.000 0.432 118 R N 0.399 120.895 120.500 -0.007 0.000 2.537 118 R HA 0.026 4.364 4.340 -0.002 0.000 0.281 118 R C 0.771 177.073 176.300 0.004 0.000 0.988 118 R CA 1.767 57.872 56.100 0.008 0.000 1.077 118 R CB -0.188 30.119 30.300 0.011 0.000 0.932 118 R HN 0.820 nan 8.270 nan 0.000 0.409 119 G N 3.441 112.247 108.800 0.010 0.000 2.217 119 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.246 119 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.246 119 G C 0.257 175.163 174.900 0.009 0.000 0.990 119 G CA 0.159 45.262 45.100 0.006 0.000 0.627 119 G HN 0.636 nan 8.290 nan 0.000 0.522 120 M N 1.911 121.518 119.600 0.012 0.000 2.248 120 M HA 0.386 4.865 4.480 -0.002 0.000 0.345 120 M C 0.788 177.111 176.300 0.039 0.000 1.243 120 M CA -0.083 55.231 55.300 0.025 0.000 1.090 120 M CB 0.281 32.896 32.600 0.024 0.000 1.683 120 M HN 0.271 nan 8.290 nan 0.000 0.450 121 R N 5.802 126.328 120.500 0.044 0.000 2.401 121 R HA 0.177 4.515 4.340 -0.002 0.000 0.299 121 R C 0.671 177.011 176.300 0.067 0.000 1.064 121 R CA 0.076 56.202 56.100 0.043 0.000 1.000 121 R CB 0.049 30.371 30.300 0.036 0.000 0.973 121 R HN 0.822 nan 8.270 nan 0.000 0.438 122 I N -1.593 119.013 120.570 0.059 0.000 4.403 122 I HA 0.483 4.652 4.170 -0.002 0.000 0.331 122 I C 0.233 176.377 176.117 0.045 0.000 1.327 122 I CA -0.222 61.120 61.300 0.071 0.000 1.175 122 I CB 0.845 38.893 38.000 0.079 0.000 1.165 122 I HN 0.493 nan 8.210 nan 0.000 0.413 123 A N 1.607 124.446 122.820 0.032 0.000 2.483 123 A HA 0.673 4.991 4.320 -0.002 0.000 0.294 123 A C -1.793 175.800 177.584 0.014 0.000 1.077 123 A CA -0.665 51.385 52.037 0.022 0.000 0.633 123 A CB 0.921 19.934 19.000 0.021 0.000 1.318 123 A HN 0.363 nan 8.150 nan 0.000 0.455 124 Q N -0.023 119.786 119.800 0.014 0.000 2.372 124 Q HA 0.785 5.123 4.340 -0.002 0.000 0.273 124 Q C -0.601 175.408 176.000 0.015 0.000 1.078 124 Q CA -0.670 55.137 55.803 0.007 0.000 0.806 124 Q CB 2.357 31.103 28.738 0.014 0.000 1.332 124 Q HN 1.660 nan 8.270 nan 0.000 0.435 125 A N 2.277 125.101 122.820 0.006 0.000 2.276 125 A HA 0.631 4.949 4.320 -0.002 0.000 0.316 125 A C -0.668 176.962 177.584 0.076 0.000 1.229 125 A CA -0.631 51.427 52.037 0.034 0.000 0.851 125 A CB 1.108 20.122 19.000 0.023 0.000 1.165 125 A HN 0.512 nan 8.150 nan 0.000 0.513 126 V N 2.979 122.963 119.914 0.115 0.000 2.448 126 V HA 0.347 4.465 4.120 -0.002 0.000 0.295 126 V C -0.711 175.516 176.094 0.221 0.000 1.025 126 V CA -0.390 62.019 62.300 0.182 0.000 0.859 126 V CB 1.341 33.242 31.823 0.131 0.000 0.988 126 V HN 0.806 nan 8.190 nan 0.000 0.431 127 F N 4.619 124.650 119.950 0.135 0.000 2.411 127 F HA 0.727 5.252 4.527 -0.003 0.000 0.355 127 F C 0.340 176.215 175.800 0.125 0.000 1.117 127 F CA -0.104 57.966 58.000 0.117 0.000 1.139 127 F CB 0.729 39.793 39.000 0.107 0.000 1.120 127 F HN 0.600 nan 8.300 nan 0.000 0.493 128 A N 7.683 130.439 122.820 -0.106 0.000 2.515 128 A HA 0.732 5.050 4.320 -0.002 0.000 0.298 128 A C -2.917 174.677 177.584 0.016 0.000 1.059 128 A CA -1.774 50.286 52.037 0.038 0.000 0.698 128 A CB 1.513 20.529 19.000 0.027 0.000 1.289 128 A HN 0.472 nan 8.150 nan 0.000 0.404 129 P HA 0.384 nan 4.420 nan 0.000 0.272 129 P C -0.595 176.624 177.300 -0.136 0.000 1.223 129 P CA -0.001 63.029 63.100 -0.116 0.000 0.784 129 P CB 1.443 33.081 31.700 -0.104 0.000 0.923 130 V N 3.378 123.169 119.914 -0.205 0.000 3.087 130 V HA 0.546 4.664 4.120 -0.002 0.000 0.306 130 V C -0.930 175.078 176.094 -0.143 0.000 1.187 130 V CA -0.972 61.247 62.300 -0.135 0.000 0.999 130 V CB 2.186 33.944 31.823 -0.109 0.000 1.049 130 V HN 0.358 nan 8.190 nan 0.000 0.431 131 I N 3.940 124.452 120.570 -0.096 0.000 2.608 131 I HA 0.477 4.646 4.170 -0.002 0.000 0.295 131 I C -0.545 175.536 176.117 -0.059 0.000 1.049 131 I CA -0.582 60.669 61.300 -0.083 0.000 1.063 131 I CB 2.323 40.281 38.000 -0.069 0.000 1.248 131 I HN 0.538 nan 8.210 nan 0.000 0.424 132 Q N 6.553 126.323 119.800 -0.051 0.000 2.465 132 Q HA 0.338 4.676 4.340 -0.002 0.000 0.237 132 Q C -2.166 173.816 176.000 -0.031 0.000 1.051 132 Q CA -1.775 54.006 55.803 -0.036 0.000 0.874 132 Q CB 0.829 29.549 28.738 -0.031 0.000 1.207 132 Q HN 0.349 nan 8.270 nan 0.000 0.508 133 P HA 0.038 nan 4.420 nan 0.000 0.274 133 P C -0.624 176.666 177.300 -0.018 0.000 1.237 133 P CA -0.451 62.636 63.100 -0.023 0.000 0.793 133 P CB 0.928 32.615 31.700 -0.021 0.000 0.977 134 K N 1.662 122.053 120.400 -0.016 0.000 2.412 134 K HA 0.161 4.480 4.320 -0.002 0.000 0.281 134 K C -0.483 176.110 176.600 -0.011 0.000 1.027 134 K CA -0.159 56.120 56.287 -0.012 0.000 0.989 134 K CB -0.202 32.292 32.500 -0.011 0.000 0.935 134 K HN 0.365 nan 8.250 nan 0.000 0.475 135 I N 4.098 124.662 120.570 -0.010 0.000 2.312 135 I HA 0.152 4.320 4.170 -0.002 0.000 0.290 135 I C -0.145 175.967 176.117 -0.008 0.000 1.008 135 I CA -0.289 61.005 61.300 -0.009 0.000 1.226 135 I CB 1.356 39.351 38.000 -0.009 0.000 1.371 135 I HN 0.682 nan 8.210 nan 0.000 0.468 136 E N 6.824 127.019 120.200 -0.007 0.000 2.185 136 E HA 0.232 4.581 4.350 -0.002 0.000 0.261 136 E C -0.846 175.751 176.600 -0.006 0.000 0.879 136 E CA -0.649 55.747 56.400 -0.006 0.000 0.756 136 E CB 1.418 31.114 29.700 -0.006 0.000 1.152 136 E HN 0.579 nan 8.360 nan 0.000 0.416 137 E N 4.400 124.597 120.200 -0.005 0.000 2.313 137 E HA 0.230 4.579 4.350 -0.002 0.000 0.276 137 E C -0.690 175.907 176.600 -0.004 0.000 1.031 137 E CA -0.137 56.260 56.400 -0.005 0.000 0.857 137 E CB 0.788 30.485 29.700 -0.004 0.000 1.040 137 E HN 0.426 nan 8.360 nan 0.000 0.408 138 R N 1.713 122.211 120.500 -0.004 0.000 2.808 138 R HA 0.677 5.016 4.340 -0.002 0.000 0.272 138 R C -1.131 175.167 176.300 -0.003 0.000 0.995 138 R CA -0.795 55.303 56.100 -0.004 0.000 0.917 138 R CB 2.063 32.360 30.300 -0.004 0.000 1.217 138 R HN 0.564 nan 8.270 nan 0.000 0.471 139 A N 0.000 122.818 122.820 -0.003 0.000 2.254 139 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 139 A CA 0.000 52.035 52.037 -0.003 0.000 0.836 139 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 139 A HN 0.000 nan 8.150 nan 0.000 0.486