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 3ohz_1_H DATA FIRST_RESID 12 DATA SEQUENCE PKGVSVEVAP GRVKVKGPKG ELEVPVSPEM RVVVEEGVVR VERPSDERRH DATA SEQUENCE KSLHGLTRTL IANAVKGVSE GYSKELLIKG IGYRARLVGR ALELTVGFSH DATA SEQUENCE PVVVEPPEGI TFEVPEPTRV RVSGIDKQKV GQVAANIRAI RKPSAYHEKG DATA SEQUENCE IYYAGEPVRL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 12 P HA 0.000 nan 4.420 nan 0.000 0.216 12 P C 0.000 177.295 177.300 -0.008 0.000 1.155 12 P CA 0.000 63.095 63.100 -0.008 0.000 0.800 12 P CB 0.000 31.693 31.700 -0.012 0.000 0.726 13 K N 0.290 120.686 120.400 -0.006 0.000 3.478 13 K HA -0.242 4.078 4.320 -0.000 0.000 0.200 13 K C 1.642 178.238 176.600 -0.007 0.000 0.746 13 K CA 2.572 58.856 56.287 -0.005 0.000 0.572 13 K CB -1.936 30.562 32.500 -0.004 0.000 0.767 13 K HN 0.343 nan 8.250 nan 0.000 0.790 14 G N 1.438 110.234 108.800 -0.006 0.000 2.564 14 G HA2 -0.042 3.917 3.960 -0.000 0.000 0.217 14 G HA3 -0.042 3.917 3.960 -0.000 0.000 0.217 14 G C 0.880 175.774 174.900 -0.011 0.000 1.120 14 G CA 1.262 46.358 45.100 -0.007 0.000 0.752 14 G HN 0.486 nan 8.290 nan 0.000 0.558 15 V N -3.150 116.757 119.914 -0.013 0.000 3.096 15 V HA 0.847 4.967 4.120 -0.000 0.000 0.319 15 V C -0.326 175.759 176.094 -0.015 0.000 1.082 15 V CA -0.796 61.494 62.300 -0.016 0.000 1.022 15 V CB 2.117 33.927 31.823 -0.021 0.000 1.103 15 V HN -0.023 nan 8.190 nan 0.000 0.455 16 S N 1.492 117.182 115.700 -0.017 0.000 2.776 16 S HA 0.581 5.051 4.470 -0.000 0.000 0.284 16 S C -1.056 173.534 174.600 -0.016 0.000 1.160 16 S CA -0.449 57.743 58.200 -0.015 0.000 1.051 16 S CB 1.085 64.278 63.200 -0.013 0.000 1.037 16 S HN 0.902 nan 8.310 nan 0.000 0.485 17 V N 5.936 125.840 119.914 -0.015 0.000 2.368 17 V HA 0.407 4.527 4.120 -0.000 0.000 0.266 17 V C 0.022 176.108 176.094 -0.014 0.000 1.045 17 V CA -0.326 61.964 62.300 -0.016 0.000 0.899 17 V CB 1.047 32.859 31.823 -0.017 0.000 1.006 17 V HN 0.778 nan 8.190 nan 0.000 0.470 18 E N 3.965 124.156 120.200 -0.014 0.000 2.166 18 E HA 0.578 4.928 4.350 -0.000 0.000 0.275 18 E C -1.246 175.347 176.600 -0.011 0.000 0.941 18 E CA -0.684 55.709 56.400 -0.011 0.000 0.784 18 E CB 2.738 32.432 29.700 -0.011 0.000 1.115 18 E HN 0.393 nan 8.360 nan 0.000 0.399 19 V N 1.704 121.612 119.914 -0.009 0.000 2.459 19 V HA 0.695 4.815 4.120 -0.000 0.000 0.295 19 V C -0.156 175.934 176.094 -0.007 0.000 1.029 19 V CA -0.525 61.770 62.300 -0.009 0.000 0.874 19 V CB 1.350 33.168 31.823 -0.008 0.000 0.985 19 V HN 0.821 nan 8.190 nan 0.000 0.438 20 A N 5.285 128.101 122.820 -0.006 0.000 2.515 20 A HA 0.903 5.223 4.320 -0.000 0.000 0.296 20 A C -2.101 175.481 177.584 -0.003 0.000 1.094 20 A CA -1.649 50.385 52.037 -0.005 0.000 0.718 20 A CB 1.473 20.470 19.000 -0.005 0.000 1.307 20 A HN 0.574 nan 8.150 nan 0.000 0.408 21 P HA -0.261 nan 4.420 nan 0.000 0.216 21 P C 1.184 178.485 177.300 0.001 0.000 1.062 21 P CA 2.958 66.058 63.100 0.001 0.000 0.995 21 P CB 0.164 31.865 31.700 0.001 0.000 0.762 22 G N -2.543 106.257 108.800 -0.000 0.000 3.575 22 G HA2 0.267 4.227 3.960 -0.000 0.000 0.273 22 G HA3 0.267 4.227 3.960 -0.000 0.000 0.273 22 G C 0.250 175.148 174.900 -0.004 0.000 1.053 22 G CA -0.089 45.011 45.100 -0.000 0.000 0.803 22 G HN 0.206 nan 8.290 nan 0.000 0.528 23 R N -1.660 118.836 120.500 -0.006 0.000 2.781 23 R HA 0.654 4.994 4.340 -0.000 0.000 0.269 23 R C -1.845 174.448 176.300 -0.011 0.000 1.025 23 R CA -0.672 55.423 56.100 -0.009 0.000 0.914 23 R CB 2.452 32.746 30.300 -0.009 0.000 1.236 23 R HN -0.050 nan 8.270 nan 0.000 0.465 24 V N 1.789 121.694 119.914 -0.015 0.000 2.569 24 V HA 0.345 4.465 4.120 -0.000 0.000 0.301 24 V C -1.039 175.044 176.094 -0.018 0.000 1.044 24 V CA -0.886 61.404 62.300 -0.017 0.000 0.874 24 V CB 1.895 33.706 31.823 -0.020 0.000 1.002 24 V HN 0.575 nan 8.190 nan 0.000 0.424 25 K N 3.753 124.143 120.400 -0.017 0.000 2.263 25 K HA 0.620 4.940 4.320 -0.000 0.000 0.272 25 K C -0.796 175.792 176.600 -0.020 0.000 1.033 25 K CA -0.460 55.816 56.287 -0.018 0.000 0.884 25 K CB 1.945 34.436 32.500 -0.015 0.000 1.107 25 K HN 0.435 nan 8.250 nan 0.000 0.460 26 V N 5.306 125.206 119.914 -0.024 0.000 2.235 26 V HA 0.087 4.207 4.120 -0.000 0.000 0.266 26 V C -0.152 175.925 176.094 -0.029 0.000 1.055 26 V CA -0.917 61.367 62.300 -0.027 0.000 0.844 26 V CB -0.127 31.677 31.823 -0.031 0.000 1.097 26 V HN 0.681 nan 8.190 nan 0.000 0.453 27 K N 1.965 122.350 120.400 -0.024 0.000 2.258 27 K HA 0.761 5.081 4.320 -0.000 0.000 0.264 27 K C 0.424 177.008 176.600 -0.026 0.000 1.007 27 K CA -0.242 56.031 56.287 -0.025 0.000 0.941 27 K CB 1.361 33.849 32.500 -0.019 0.000 0.966 27 K HN 0.555 nan 8.250 nan 0.000 0.480 28 G N 0.644 109.426 108.800 -0.029 0.000 2.619 28 G HA2 0.319 4.279 3.960 -0.000 0.000 0.305 28 G HA3 0.319 4.279 3.960 -0.000 0.000 0.305 28 G C -2.624 172.260 174.900 -0.027 0.000 1.330 28 G CA -1.000 44.082 45.100 -0.030 0.000 0.789 28 G HN 0.332 nan 8.290 nan 0.000 0.487 29 P HA 0.180 nan 4.420 nan 0.000 0.247 29 P C 0.714 178.002 177.300 -0.019 0.000 1.225 29 P CA 0.733 63.823 63.100 -0.015 0.000 0.768 29 P CB 0.314 32.009 31.700 -0.008 0.000 1.020 30 K N -2.383 117.993 120.400 -0.040 0.000 2.585 30 K HA 0.439 4.759 4.320 -0.000 0.000 0.210 30 K C 0.986 177.550 176.600 -0.059 0.000 1.504 30 K CA 0.476 56.729 56.287 -0.057 0.000 1.029 30 K CB 1.566 33.995 32.500 -0.118 0.000 1.332 30 K HN 0.149 nan 8.250 nan 0.000 0.569 31 G N 1.088 109.855 108.800 -0.055 0.000 2.324 31 G HA2 0.073 4.033 3.960 -0.000 0.000 0.293 31 G HA3 0.073 4.033 3.960 -0.000 0.000 0.293 31 G C -1.943 172.930 174.900 -0.044 0.000 1.297 31 G CA -0.726 44.346 45.100 -0.046 0.000 0.853 31 G HN -0.038 nan 8.290 nan 0.000 0.535 32 E N -0.590 119.588 120.200 -0.037 0.000 2.214 32 E HA 0.664 5.014 4.350 -0.000 0.000 0.274 32 E C -0.738 175.839 176.600 -0.037 0.000 0.977 32 E CA -0.747 55.633 56.400 -0.034 0.000 0.827 32 E CB 1.211 30.895 29.700 -0.025 0.000 1.130 32 E HN 0.353 nan 8.360 nan 0.000 0.394 33 L N 4.036 125.237 121.223 -0.037 0.000 2.442 33 L HA 0.331 4.671 4.340 -0.000 0.000 0.261 33 L C -0.102 176.750 176.870 -0.030 0.000 1.000 33 L CA -0.607 54.211 54.840 -0.037 0.000 0.882 33 L CB 1.484 43.516 42.059 -0.045 0.000 1.207 33 L HN 0.549 nan 8.230 nan 0.000 0.443 34 E N 2.062 122.247 120.200 -0.025 0.000 2.414 34 E HA 0.134 4.484 4.350 -0.000 0.000 0.263 34 E C -0.815 175.772 176.600 -0.022 0.000 1.000 34 E CA 0.124 56.511 56.400 -0.021 0.000 0.914 34 E CB 2.042 31.732 29.700 -0.017 0.000 0.948 34 E HN 0.217 nan 8.360 nan 0.000 0.444 35 V N 6.835 126.737 119.914 -0.021 0.000 2.326 35 V HA 0.191 4.311 4.120 -0.000 0.000 0.281 35 V C -2.133 173.950 176.094 -0.018 0.000 1.015 35 V CA -1.820 60.467 62.300 -0.021 0.000 0.823 35 V CB 1.384 33.192 31.823 -0.025 0.000 1.009 35 V HN 0.559 nan 8.190 nan 0.000 0.436 36 P HA 0.141 nan 4.420 nan 0.000 0.261 36 P C -0.626 176.666 177.300 -0.013 0.000 1.203 36 P CA 0.451 63.544 63.100 -0.013 0.000 0.767 36 P CB 1.075 32.768 31.700 -0.012 0.000 0.785 37 V N 2.245 122.153 119.914 -0.011 0.000 3.001 37 V HA 0.378 4.498 4.120 -0.000 0.000 0.314 37 V C 0.688 176.780 176.094 -0.004 0.000 1.099 37 V CA -0.949 61.345 62.300 -0.010 0.000 0.989 37 V CB 1.886 33.701 31.823 -0.013 0.000 1.040 37 V HN 0.560 nan 8.190 nan 0.000 0.434 38 S N 2.108 117.808 115.700 0.001 0.000 2.568 38 S HA 0.182 4.652 4.470 -0.000 0.000 0.282 38 S C -1.416 173.193 174.600 0.016 0.000 1.338 38 S CA -0.488 57.718 58.200 0.009 0.000 1.045 38 S CB 0.977 64.188 63.200 0.018 0.000 0.873 38 S HN 0.628 nan 8.310 nan 0.000 0.516 39 P HA 0.007 nan 4.420 nan 0.000 0.217 39 P C -0.214 177.107 177.300 0.036 0.000 1.150 39 P CA 0.768 63.880 63.100 0.021 0.000 0.832 39 P CB 0.064 31.775 31.700 0.018 0.000 0.787 40 E N -0.519 119.714 120.200 0.054 0.000 2.081 40 E HA 0.182 4.532 4.350 -0.000 0.000 0.270 40 E C 0.563 177.218 176.600 0.092 0.000 1.180 40 E CA 0.515 56.972 56.400 0.094 0.000 0.926 40 E CB 0.551 30.353 29.700 0.169 0.000 1.035 40 E HN 0.057 nan 8.360 nan 0.000 0.418 41 M N 0.703 120.342 119.600 0.065 0.000 1.372 41 M HA -0.090 4.390 4.480 -0.000 0.000 0.188 41 M C 0.278 176.597 176.300 0.031 0.000 0.855 41 M CA 0.200 55.533 55.300 0.055 0.000 0.726 41 M CB -0.208 32.423 32.600 0.051 0.000 1.745 41 M HN 0.440 nan 8.290 nan 0.000 0.697 42 R N 1.387 121.900 120.500 0.022 0.000 3.358 42 R HA -0.130 4.210 4.340 -0.000 0.000 0.248 42 R C -0.923 175.383 176.300 0.009 0.000 0.981 42 R CA 0.789 56.896 56.100 0.012 0.000 0.662 42 R CB -1.547 28.760 30.300 0.011 0.000 1.037 42 R HN 0.496 nan 8.270 nan 0.000 0.460 43 V N -1.001 118.917 119.914 0.007 0.000 2.334 43 V HA 0.522 4.642 4.120 -0.000 0.000 0.267 43 V C 0.868 176.957 176.094 -0.008 0.000 1.040 43 V CA -0.642 61.658 62.300 0.001 0.000 0.866 43 V CB 1.466 33.287 31.823 -0.003 0.000 1.019 43 V HN 0.047 nan 8.190 nan 0.000 0.468 44 V N 4.551 124.462 119.914 -0.005 0.000 4.251 44 V HA 0.461 4.581 4.120 -0.000 0.000 0.277 44 V C 0.407 176.496 176.094 -0.008 0.000 1.292 44 V CA -0.783 61.513 62.300 -0.007 0.000 0.841 44 V CB 1.580 33.401 31.823 -0.004 0.000 1.273 44 V HN 0.583 nan 8.190 nan 0.000 0.441 45 V N 2.050 121.959 119.914 -0.007 0.000 2.334 45 V HA 0.293 4.413 4.120 -0.000 0.000 0.267 45 V C -0.269 175.822 176.094 -0.005 0.000 1.040 45 V CA -0.286 62.010 62.300 -0.008 0.000 0.866 45 V CB 0.607 32.426 31.823 -0.008 0.000 1.019 45 V HN 0.845 nan 8.190 nan 0.000 0.468 46 E N 5.785 125.982 120.200 -0.004 0.000 2.400 46 E HA 0.588 4.938 4.350 -0.000 0.000 0.232 46 E C -0.126 176.474 176.600 -0.001 0.000 0.988 46 E CA -0.281 56.118 56.400 -0.001 0.000 0.823 46 E CB 1.089 30.790 29.700 0.002 0.000 1.246 46 E HN 0.820 nan 8.360 nan 0.000 0.441 47 E N -0.159 120.040 120.200 -0.002 0.000 6.073 47 E HA -0.099 4.251 4.350 -0.000 0.000 0.550 47 E C 0.354 176.952 176.600 -0.003 0.000 1.386 47 E CA 0.115 56.514 56.400 -0.002 0.000 3.034 47 E CB -1.271 28.429 29.700 -0.000 0.000 0.813 47 E HN 0.489 nan 8.360 nan 0.000 0.267 48 G N 0.349 109.147 108.800 -0.003 0.000 3.135 48 G HA2 0.300 4.260 3.960 -0.000 0.000 0.208 48 G HA3 0.300 4.260 3.960 -0.000 0.000 0.208 48 G C 0.247 175.144 174.900 -0.004 0.000 1.212 48 G CA 1.109 46.207 45.100 -0.003 0.000 0.928 48 G HN 0.603 nan 8.290 nan 0.000 0.500 49 V N -4.434 115.477 119.914 -0.005 0.000 3.226 49 V HA 0.754 4.874 4.120 -0.000 0.000 0.304 49 V C -0.872 175.217 176.094 -0.008 0.000 1.336 49 V CA -1.218 61.078 62.300 -0.007 0.000 1.066 49 V CB 1.978 33.798 31.823 -0.005 0.000 1.087 49 V HN -0.152 nan 8.190 nan 0.000 0.451 50 V N 1.727 121.634 119.914 -0.012 0.000 2.459 50 V HA 0.722 4.842 4.120 -0.000 0.000 0.295 50 V C -0.002 176.082 176.094 -0.017 0.000 1.029 50 V CA -0.476 61.815 62.300 -0.015 0.000 0.874 50 V CB 1.473 33.283 31.823 -0.020 0.000 0.985 50 V HN 1.034 nan 8.190 nan 0.000 0.438 51 R N 2.773 123.263 120.500 -0.016 0.000 2.795 51 R HA 0.845 5.185 4.340 -0.000 0.000 0.275 51 R C -1.983 174.300 176.300 -0.028 0.000 0.981 51 R CA -0.447 55.644 56.100 -0.016 0.000 0.917 51 R CB 2.463 32.765 30.300 0.002 0.000 1.202 51 R HN 0.521 nan 8.270 nan 0.000 0.469 52 V N 2.375 122.257 119.914 -0.053 0.000 2.680 52 V HA 0.477 4.597 4.120 -0.000 0.000 0.309 52 V C -0.597 175.477 176.094 -0.033 0.000 1.052 52 V CA -0.810 61.429 62.300 -0.102 0.000 0.908 52 V CB 1.887 33.569 31.823 -0.235 0.000 1.001 52 V HN 0.664 nan 8.190 nan 0.000 0.431 53 E N 3.338 123.569 120.200 0.052 0.000 2.246 53 E HA 0.442 4.792 4.350 -0.000 0.000 0.266 53 E C -0.822 175.930 176.600 0.253 0.000 0.880 53 E CA -0.712 55.808 56.400 0.200 0.000 0.762 53 E CB 2.358 32.115 29.700 0.095 0.000 1.180 53 E HN 0.848 nan 8.360 nan 0.000 0.416 54 R N 2.787 123.499 120.500 0.353 0.000 2.573 54 R HA 0.635 4.975 4.340 -0.000 0.000 0.272 54 R C -2.052 174.244 176.300 -0.007 0.000 1.009 54 R CA -1.146 55.051 56.100 0.162 0.000 1.059 54 R CB 0.820 31.188 30.300 0.113 0.000 1.112 54 R HN 0.131 nan 8.270 nan 0.000 0.517 55 P HA 0.024 nan 4.420 nan 0.000 0.203 55 P C -0.295 176.890 177.300 -0.191 0.000 1.089 55 P CA 0.065 63.078 63.100 -0.145 0.000 0.726 55 P CB -0.496 31.094 31.700 -0.184 0.000 0.805 56 S N -0.184 115.334 115.700 -0.302 0.000 2.527 56 S HA -0.120 4.350 4.470 -0.000 0.000 0.274 56 S C 0.030 174.552 174.600 -0.129 0.000 1.349 56 S CA 0.477 58.545 58.200 -0.219 0.000 1.011 56 S CB -0.911 62.126 63.200 -0.273 0.000 0.837 56 S HN 0.165 nan 8.310 nan 0.000 0.524 57 D N 0.651 121.017 120.400 -0.057 0.000 2.755 57 D HA 0.243 4.883 4.640 -0.000 0.000 0.257 57 D C -0.252 176.062 176.300 0.023 0.000 1.291 57 D CA -0.200 53.785 54.000 -0.024 0.000 0.836 57 D CB 0.266 41.045 40.800 -0.035 0.000 1.059 57 D HN 0.603 nan 8.370 nan 0.000 0.486 58 E N 0.047 120.295 120.200 0.081 0.000 2.373 58 E HA 0.206 4.556 4.350 -0.000 0.000 0.263 58 E C 1.168 177.829 176.600 0.100 0.000 1.073 58 E CA -0.463 56.005 56.400 0.112 0.000 0.894 58 E CB 1.464 31.287 29.700 0.204 0.000 1.008 58 E HN 0.044 nan 8.360 nan 0.000 0.420 59 R N 1.771 122.303 120.500 0.054 0.000 2.094 59 R HA -0.216 4.124 4.340 -0.000 0.000 0.239 59 R C 2.000 178.309 176.300 0.014 0.000 1.137 59 R CA 1.948 58.066 56.100 0.029 0.000 0.943 59 R CB 0.020 30.328 30.300 0.014 0.000 0.850 59 R HN 0.479 nan 8.270 nan 0.000 0.433 60 R N -1.631 118.857 120.500 -0.020 0.000 2.127 60 R HA -0.173 4.167 4.340 -0.000 0.000 0.238 60 R C 1.972 178.171 176.300 -0.168 0.000 1.134 60 R CA 1.924 57.955 56.100 -0.116 0.000 0.975 60 R CB -0.469 29.720 30.300 -0.185 0.000 0.865 60 R HN 0.507 nan 8.270 nan 0.000 0.447 61 H N 0.249 119.330 119.070 0.018 0.000 2.399 61 H HA 0.138 4.694 4.556 -0.000 0.000 0.300 61 H C 1.692 177.045 175.328 0.041 0.000 1.048 61 H CA 0.644 56.711 56.048 0.030 0.000 1.370 61 H CB 0.245 30.018 29.762 0.018 0.000 1.428 61 H HN -0.004 nan 8.280 nan 0.000 0.534 62 K N 0.314 120.789 120.400 0.125 0.000 2.362 62 K HA -0.116 4.204 4.320 -0.000 0.000 0.202 62 K C 1.725 178.373 176.600 0.081 0.000 1.045 62 K CA 1.352 57.678 56.287 0.063 0.000 0.936 62 K CB 0.100 32.618 32.500 0.029 0.000 0.747 62 K HN 0.175 nan 8.250 nan 0.000 0.467 63 S N 0.693 116.432 115.700 0.065 0.000 2.384 63 S HA 0.071 4.541 4.470 -0.000 0.000 0.217 63 S C 1.842 176.474 174.600 0.054 0.000 1.041 63 S CA 0.168 58.395 58.200 0.045 0.000 0.948 63 S CB -0.049 63.158 63.200 0.011 0.000 0.872 63 S HN 0.133 nan 8.310 nan 0.000 0.512 64 L N 1.408 122.656 121.223 0.041 0.000 1.956 64 L HA -0.146 4.194 4.340 -0.000 0.000 0.216 64 L C 1.505 178.425 176.870 0.082 0.000 1.073 64 L CA 1.194 56.059 54.840 0.042 0.000 0.762 64 L CB -0.820 41.252 42.059 0.023 0.000 0.889 64 L HN 0.450 nan 8.230 nan 0.000 0.433 65 H N 0.108 119.203 119.070 0.043 0.000 3.167 65 H HA 0.008 4.564 4.556 -0.000 0.000 0.306 65 H C 0.929 176.271 175.328 0.023 0.000 0.965 65 H CA 1.390 57.461 56.048 0.038 0.000 1.408 65 H CB 0.636 30.428 29.762 0.050 0.000 1.406 65 H HN 0.452 nan 8.280 nan 0.000 0.576 66 G N 4.238 113.023 108.800 -0.025 0.000 2.850 66 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.207 66 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.207 66 G C 1.161 176.063 174.900 0.003 0.000 1.302 66 G CA 0.285 45.416 45.100 0.052 0.000 0.832 66 G HN 0.598 nan 8.290 nan 0.000 0.543 67 L N 1.661 122.890 121.223 0.010 0.000 1.989 67 L HA 0.117 4.457 4.340 -0.000 0.000 0.211 67 L C 2.793 179.646 176.870 -0.028 0.000 1.071 67 L CA 3.739 58.576 54.840 -0.005 0.000 0.749 67 L CB -1.114 40.945 42.059 -0.001 0.000 0.890 67 L HN 0.433 nan 8.230 nan 0.000 0.431 68 T N -0.549 113.977 114.554 -0.046 0.000 2.708 68 T HA -0.186 4.164 4.350 -0.000 0.000 0.266 68 T C 1.922 176.569 174.700 -0.087 0.000 1.037 68 T CA 1.519 63.579 62.100 -0.067 0.000 1.146 68 T CB -0.236 68.584 68.868 -0.080 0.000 0.865 68 T HN 0.309 nan 8.240 nan 0.000 0.435 69 R N 0.422 120.842 120.500 -0.134 0.000 2.191 69 R HA -0.212 4.128 4.340 -0.000 0.000 0.248 69 R C 2.602 178.865 176.300 -0.062 0.000 1.127 69 R CA 2.460 58.491 56.100 -0.115 0.000 0.943 69 R CB -0.925 29.319 30.300 -0.095 0.000 0.891 69 R HN 0.444 nan 8.270 nan 0.000 0.439 70 T N 0.945 115.473 114.554 -0.043 0.000 2.643 70 T HA -0.084 4.266 4.350 -0.000 0.000 0.256 70 T C 1.746 176.428 174.700 -0.031 0.000 1.061 70 T CA 0.797 62.879 62.100 -0.029 0.000 1.163 70 T CB -0.482 68.375 68.868 -0.019 0.000 0.865 70 T HN 0.003 nan 8.240 nan 0.000 0.407 71 L N 0.968 122.173 121.223 -0.030 0.000 2.166 71 L HA -0.220 4.120 4.340 -0.000 0.000 0.228 71 L C 2.339 179.189 176.870 -0.033 0.000 1.101 71 L CA 1.658 56.480 54.840 -0.030 0.000 0.821 71 L CB -1.007 41.035 42.059 -0.028 0.000 0.908 71 L HN 0.376 nan 8.230 nan 0.000 0.447 72 I N -2.002 118.546 120.570 -0.038 0.000 2.193 72 I HA -0.254 3.916 4.170 -0.000 0.000 0.240 72 I C 2.555 178.651 176.117 -0.035 0.000 1.084 72 I CA 1.035 62.313 61.300 -0.037 0.000 1.365 72 I CB -0.735 37.240 38.000 -0.041 0.000 1.064 72 I HN 0.277 nan 8.210 nan 0.000 0.410 73 A N 1.517 124.316 122.820 -0.035 0.000 1.940 73 A HA -0.275 4.045 4.320 -0.000 0.000 0.221 73 A C 2.051 179.617 177.584 -0.030 0.000 1.190 73 A CA 2.268 54.287 52.037 -0.030 0.000 0.647 73 A CB -0.908 18.076 19.000 -0.026 0.000 0.821 73 A HN 0.496 nan 8.150 nan 0.000 0.457 74 N N -0.193 118.488 118.700 -0.031 0.000 2.309 74 N HA -0.053 4.687 4.740 -0.000 0.000 0.182 74 N C 1.783 177.268 175.510 -0.042 0.000 1.018 74 N CA 1.283 54.312 53.050 -0.034 0.000 0.876 74 N CB -0.297 38.171 38.487 -0.032 0.000 0.972 74 N HN 0.541 nan 8.380 nan 0.000 0.434 75 A N 0.501 123.296 122.820 -0.041 0.000 2.021 75 A HA 0.057 4.377 4.320 -0.000 0.000 0.216 75 A C 2.465 180.020 177.584 -0.048 0.000 1.163 75 A CA 0.407 52.416 52.037 -0.047 0.000 0.676 75 A CB -0.341 18.635 19.000 -0.041 0.000 0.818 75 A HN 0.030 nan 8.150 nan 0.000 0.453 76 V N 0.930 120.820 119.914 -0.040 0.000 2.216 76 V HA -0.289 3.831 4.120 -0.000 0.000 0.243 76 V C 2.299 178.369 176.094 -0.040 0.000 1.044 76 V CA 2.401 64.679 62.300 -0.036 0.000 0.995 76 V CB -0.688 31.117 31.823 -0.029 0.000 0.633 76 V HN 0.610 nan 8.190 nan 0.000 0.446 77 K N 0.461 120.839 120.400 -0.037 0.000 2.442 77 K HA -0.105 4.215 4.320 -0.000 0.000 0.199 77 K C 1.989 178.554 176.600 -0.059 0.000 1.044 77 K CA 1.175 57.439 56.287 -0.038 0.000 0.941 77 K CB -0.552 31.931 32.500 -0.028 0.000 0.759 77 K HN 0.579 nan 8.250 nan 0.000 0.472 78 G N 1.696 110.454 108.800 -0.070 0.000 2.496 78 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.214 78 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.214 78 G C 1.529 176.348 174.900 -0.134 0.000 1.234 78 G CA 0.909 45.948 45.100 -0.102 0.000 0.807 78 G HN 0.239 nan 8.290 nan 0.000 0.543 79 V N -1.473 118.379 119.914 -0.103 0.000 3.383 79 V HA 0.220 4.340 4.120 -0.000 0.000 0.272 79 V C 1.107 177.151 176.094 -0.083 0.000 1.181 79 V CA 1.234 63.473 62.300 -0.101 0.000 1.171 79 V CB -0.109 31.673 31.823 -0.069 0.000 0.800 79 V HN 0.092 nan 8.190 nan 0.000 0.515 80 S N 1.445 117.101 115.700 -0.073 0.000 2.497 80 S HA 0.383 4.853 4.470 -0.000 0.000 0.193 80 S C -0.219 174.359 174.600 -0.036 0.000 1.360 80 S CA -0.442 57.732 58.200 -0.043 0.000 1.204 80 S CB -0.595 62.588 63.200 -0.028 0.000 1.171 80 S HN 0.847 nan 8.310 nan 0.000 0.502 81 E N 0.316 120.484 120.200 -0.054 0.000 2.613 81 E HA -0.167 4.183 4.350 -0.000 0.000 0.161 81 E C 0.364 176.965 176.600 0.002 0.000 1.664 81 E CA 0.406 56.815 56.400 0.014 0.000 0.661 81 E CB -1.376 28.378 29.700 0.090 0.000 1.098 81 E HN 0.622 nan 8.360 nan 0.000 0.364 82 G N 0.728 109.445 108.800 -0.138 0.000 4.867 82 G HA2 0.329 4.289 3.960 -0.000 0.000 0.258 82 G HA3 0.329 4.289 3.960 -0.000 0.000 0.258 82 G C 0.155 175.006 174.900 -0.082 0.000 0.999 82 G CA -0.568 44.486 45.100 -0.078 0.000 0.797 82 G HN 0.226 nan 8.290 nan 0.000 0.505 83 Y N 1.907 122.189 120.300 -0.030 0.000 2.783 83 Y HA 0.309 4.859 4.550 -0.000 0.000 0.196 83 Y C 1.901 177.778 175.900 -0.038 0.000 0.868 83 Y CA 0.860 58.937 58.100 -0.038 0.000 0.862 83 Y CB -0.951 37.487 38.460 -0.036 0.000 1.022 83 Y HN 0.745 nan 8.280 nan 0.000 0.556 84 S N -0.547 115.268 115.700 0.192 0.000 3.983 84 S HA -0.205 4.265 4.470 -0.000 0.000 0.638 84 S C -0.494 174.126 174.600 0.034 0.000 1.663 84 S CA 0.061 58.305 58.200 0.073 0.000 1.838 84 S CB -1.270 61.956 63.200 0.045 0.000 0.328 84 S HN 1.271 nan 8.310 nan 0.000 1.784 85 K N 0.330 120.728 120.400 -0.002 0.000 6.265 85 K HA -0.114 4.206 4.320 -0.000 0.000 0.828 85 K C -0.951 175.656 176.600 0.013 0.000 2.300 85 K CA 1.150 57.418 56.287 -0.032 0.000 1.674 85 K CB -1.358 31.117 32.500 -0.043 0.000 2.471 85 K HN 1.329 nan 8.250 nan 0.000 0.229 86 E N 5.398 125.612 120.200 0.023 0.000 2.343 86 E HA 0.591 4.941 4.350 -0.000 0.000 0.278 86 E C -1.027 175.655 176.600 0.136 0.000 0.910 86 E CA -0.974 55.470 56.400 0.073 0.000 0.757 86 E CB 1.614 31.345 29.700 0.052 0.000 1.218 86 E HN 0.375 nan 8.360 nan 0.000 0.435 87 L N 1.809 123.123 121.223 0.151 0.000 2.370 87 L HA 0.481 4.821 4.340 -0.000 0.000 0.266 87 L C 0.224 177.181 176.870 0.146 0.000 1.002 87 L CA -0.938 54.017 54.840 0.192 0.000 0.818 87 L CB 1.447 43.622 42.059 0.194 0.000 1.325 87 L HN 0.391 nan 8.230 nan 0.000 0.418 88 L N 1.574 122.897 121.223 0.166 0.000 2.719 88 L HA 0.569 4.909 4.340 -0.000 0.000 0.182 88 L C 0.151 177.100 176.870 0.132 0.000 1.940 88 L CA -0.051 54.864 54.840 0.125 0.000 2.839 88 L CB 0.572 42.691 42.059 0.101 0.000 2.949 88 L HN 0.728 nan 8.230 nan 0.000 0.669 89 I N -3.804 116.842 120.570 0.127 0.000 3.114 89 I HA 0.571 4.741 4.170 -0.000 0.000 0.329 89 I C -1.434 174.739 176.117 0.094 0.000 1.544 89 I CA -1.123 60.276 61.300 0.166 0.000 0.979 89 I CB 0.531 38.617 38.000 0.143 0.000 1.186 89 I HN 0.284 nan 8.210 nan 0.000 0.439 90 K N -0.379 120.063 120.400 0.070 0.000 3.730 90 K HA 0.545 4.865 4.320 -0.000 0.000 0.477 90 K C -0.387 176.091 176.600 -0.203 0.000 1.205 90 K CA 0.415 56.667 56.287 -0.058 0.000 0.976 90 K CB 0.388 32.821 32.500 -0.111 0.000 1.212 90 K HN 1.948 nan 8.250 nan 0.000 0.462 91 G N 1.080 109.721 108.800 -0.266 0.000 2.055 91 G HA2 0.016 3.976 3.960 -0.000 0.000 0.160 91 G HA3 0.016 3.976 3.960 -0.000 0.000 0.160 91 G C -0.232 174.465 174.900 -0.339 0.000 1.087 91 G CA -0.096 44.742 45.100 -0.436 0.000 1.269 91 G HN 0.456 nan 8.290 nan 0.000 0.461 92 I N 0.220 120.522 120.570 -0.446 0.000 4.802 92 I HA 0.592 4.762 4.170 -0.000 0.000 0.164 92 I C 2.266 178.352 176.117 -0.051 0.000 0.854 92 I CA -0.082 61.112 61.300 -0.176 0.000 1.935 92 I CB 0.061 37.998 38.000 -0.105 0.000 1.220 92 I HN 0.656 nan 8.210 nan 0.000 0.404 93 G N 0.414 109.257 108.800 0.072 0.000 2.842 93 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.203 93 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.203 93 G C 0.007 175.048 174.900 0.235 0.000 1.172 93 G CA 0.245 45.421 45.100 0.127 0.000 0.843 93 G HN 0.191 nan 8.290 nan 0.000 0.516 94 Y N 0.903 121.179 120.300 -0.039 0.000 2.511 94 Y HA 0.377 4.927 4.550 -0.000 0.000 0.332 94 Y C 1.234 177.111 175.900 -0.040 0.000 1.177 94 Y CA -1.003 57.066 58.100 -0.051 0.000 1.422 94 Y CB 0.343 38.773 38.460 -0.049 0.000 1.271 94 Y HN 0.509 nan 8.280 nan 0.000 0.550 95 R N 0.588 121.131 120.500 0.072 0.000 2.832 95 R HA 0.867 5.207 4.340 -0.000 0.000 0.283 95 R C -2.128 174.160 176.300 -0.020 0.000 0.998 95 R CA -1.139 54.979 56.100 0.030 0.000 0.843 95 R CB 0.746 31.062 30.300 0.027 0.000 1.332 95 R HN 0.584 nan 8.270 nan 0.000 0.490 96 A N 0.797 123.605 122.820 -0.019 0.000 2.414 96 A HA 0.769 5.089 4.320 -0.000 0.000 0.306 96 A C -0.954 176.608 177.584 -0.037 0.000 1.054 96 A CA -0.932 51.080 52.037 -0.042 0.000 0.724 96 A CB 1.812 20.789 19.000 -0.037 0.000 1.267 96 A HN 0.596 nan 8.150 nan 0.000 0.418 97 R N 2.136 122.604 120.500 -0.053 0.000 2.629 97 R HA 0.217 4.557 4.340 -0.000 0.000 0.275 97 R C -1.150 175.124 176.300 -0.044 0.000 1.719 97 R CA -0.868 55.208 56.100 -0.040 0.000 1.472 97 R CB 1.018 31.295 30.300 -0.040 0.000 1.237 97 R HN 0.656 nan 8.270 nan 0.000 0.589 98 L N 2.215 123.419 121.223 -0.031 0.000 2.714 98 L HA -0.114 4.226 4.340 -0.000 0.000 0.301 98 L C -0.082 176.780 176.870 -0.013 0.000 1.248 98 L CA 1.194 56.023 54.840 -0.017 0.000 0.885 98 L CB 0.543 42.611 42.059 0.014 0.000 1.143 98 L HN 0.276 nan 8.230 nan 0.000 0.500 99 V N 5.754 125.662 119.914 -0.011 0.000 2.554 99 V HA 0.615 4.735 4.120 -0.000 0.000 0.258 99 V C 0.565 176.667 176.094 0.012 0.000 0.919 99 V CA 0.338 62.635 62.300 -0.004 0.000 0.910 99 V CB 0.179 31.992 31.823 -0.017 0.000 1.100 99 V HN 1.272 nan 8.190 nan 0.000 0.491 100 G N 3.454 112.267 108.800 0.023 0.000 2.499 100 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.232 100 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.232 100 G C 0.531 175.467 174.900 0.059 0.000 1.251 100 G CA 0.318 45.439 45.100 0.035 0.000 0.917 100 G HN 0.487 nan 8.290 nan 0.000 0.580 101 R N 0.862 121.408 120.500 0.077 0.000 2.316 101 R HA 0.388 4.728 4.340 -0.000 0.000 0.202 101 R C 1.399 177.822 176.300 0.205 0.000 1.029 101 R CA 0.915 57.093 56.100 0.130 0.000 1.018 101 R CB -0.264 30.103 30.300 0.113 0.000 0.888 101 R HN 0.859 nan 8.270 nan 0.000 0.471 102 A N 1.173 124.055 122.820 0.105 0.000 2.303 102 A HA 0.541 4.861 4.320 -0.000 0.000 0.317 102 A C -0.258 177.275 177.584 -0.084 0.000 1.149 102 A CA -0.719 51.335 52.037 0.028 0.000 0.822 102 A CB 0.678 19.681 19.000 0.006 0.000 1.131 102 A HN 0.298 nan 8.150 nan 0.000 0.493 103 L N -0.527 120.527 121.223 -0.283 0.000 2.303 103 L HA 0.854 5.194 4.340 -0.000 0.000 0.266 103 L C -0.305 176.431 176.870 -0.223 0.000 1.011 103 L CA -0.548 54.132 54.840 -0.267 0.000 0.818 103 L CB 2.015 43.840 42.059 -0.389 0.000 1.326 103 L HN 0.750 nan 8.230 nan 0.000 0.435 104 E N 3.892 123.996 120.200 -0.160 0.000 2.914 104 E HA 0.235 4.584 4.350 -0.000 0.000 0.246 104 E C -1.343 175.180 176.600 -0.129 0.000 1.146 104 E CA -0.741 55.578 56.400 -0.135 0.000 0.803 104 E CB 0.924 30.559 29.700 -0.109 0.000 1.409 104 E HN 0.666 nan 8.360 nan 0.000 0.392 105 L N 1.799 122.938 121.223 -0.141 0.000 2.416 105 L HA 0.378 4.718 4.340 -0.000 0.000 0.272 105 L C 0.363 177.132 176.870 -0.168 0.000 1.161 105 L CA -0.197 54.559 54.840 -0.141 0.000 0.845 105 L CB -0.224 41.749 42.059 -0.143 0.000 1.119 105 L HN 0.366 nan 8.230 nan 0.000 0.464 106 T N -0.040 114.409 114.554 -0.175 0.000 2.772 106 T HA 0.587 4.937 4.350 -0.000 0.000 0.288 106 T C 0.224 174.700 174.700 -0.373 0.000 0.994 106 T CA -0.563 61.412 62.100 -0.207 0.000 0.951 106 T CB 1.191 69.985 68.868 -0.124 0.000 0.933 106 T HN 0.659 nan 8.240 nan 0.000 0.447 107 V N 0.185 119.727 119.914 -0.619 0.000 2.724 107 V HA 0.756 4.876 4.120 -0.000 0.000 0.341 107 V C 1.174 176.531 176.094 -1.228 0.000 1.254 107 V CA -0.295 61.222 62.300 -1.306 0.000 1.261 107 V CB -0.358 30.760 31.823 -1.175 0.000 1.445 107 V HN 1.418 nan 8.190 nan 0.000 0.652 108 G N -0.067 108.405 108.800 -0.546 0.000 2.175 108 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.244 108 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.244 108 G C -0.243 174.674 174.900 0.029 0.000 0.982 108 G CA 0.148 45.173 45.100 -0.126 0.000 0.641 108 G HN 0.460 nan 8.290 nan 0.000 0.527 109 F N 1.001 120.906 119.950 -0.075 0.000 2.362 109 F HA 0.634 5.161 4.527 -0.000 0.000 0.311 109 F C 1.727 177.531 175.800 0.007 0.000 1.161 109 F CA -0.522 57.462 58.000 -0.027 0.000 1.085 109 F CB 1.090 40.070 39.000 -0.032 0.000 1.311 109 F HN -0.061 nan 8.300 nan 0.000 0.524 110 S N -1.262 114.579 115.700 0.235 0.000 2.593 110 S HA 0.008 4.478 4.470 -0.000 0.000 0.217 110 S C -0.248 174.476 174.600 0.208 0.000 0.966 110 S CA 0.364 58.656 58.200 0.153 0.000 0.914 110 S CB -0.652 62.600 63.200 0.087 0.000 0.776 110 S HN 0.539 nan 8.310 nan 0.000 0.523 111 H N 0.924 120.053 119.070 0.099 0.000 2.980 111 H HA 0.477 5.033 4.556 -0.000 0.000 0.367 111 H C -2.957 172.421 175.328 0.083 0.000 1.206 111 H CA -1.678 54.408 56.048 0.064 0.000 1.126 111 H CB 1.591 31.372 29.762 0.031 0.000 1.838 111 H HN -0.144 nan 8.280 nan 0.000 0.552 112 P HA 0.186 nan 4.420 nan 0.000 0.288 112 P C -0.970 176.195 177.300 -0.225 0.000 1.267 112 P CA -0.498 62.427 63.100 -0.292 0.000 0.815 112 P CB 1.570 33.078 31.700 -0.321 0.000 0.989 113 V N 4.021 123.893 119.914 -0.069 0.000 2.348 113 V HA 0.090 4.210 4.120 -0.000 0.000 0.270 113 V C 0.564 176.624 176.094 -0.057 0.000 1.037 113 V CA -0.564 61.736 62.300 0.000 0.000 0.872 113 V CB 1.315 33.173 31.823 0.059 0.000 1.002 113 V HN 0.267 nan 8.190 nan 0.000 0.464 114 V N 6.659 126.549 119.914 -0.040 0.000 2.322 114 V HA 0.168 4.287 4.120 -0.000 0.000 0.258 114 V C 0.286 176.346 176.094 -0.056 0.000 1.074 114 V CA -0.308 61.956 62.300 -0.060 0.000 0.909 114 V CB 1.167 32.970 31.823 -0.033 0.000 1.090 114 V HN 0.627 nan 8.190 nan 0.000 0.486 115 V N 5.602 125.445 119.914 -0.118 0.000 2.455 115 V HA 0.145 4.265 4.120 -0.000 0.000 0.273 115 V C 0.790 176.839 176.094 -0.075 0.000 1.045 115 V CA -0.275 61.960 62.300 -0.109 0.000 0.976 115 V CB 1.049 32.755 31.823 -0.196 0.000 0.993 115 V HN 0.984 nan 8.190 nan 0.000 0.475 116 E N 8.411 128.633 120.200 0.037 0.000 2.447 116 E HA 0.129 4.479 4.350 -0.000 0.000 0.259 116 E C -2.390 174.376 176.600 0.277 0.000 1.196 116 E CA -1.124 55.340 56.400 0.107 0.000 0.995 116 E CB 0.909 30.660 29.700 0.086 0.000 0.974 116 E HN 0.471 nan 8.360 nan 0.000 0.465 117 P HA 0.351 nan 4.420 nan 0.000 0.305 117 P C -2.661 174.709 177.300 0.115 0.000 1.387 117 P CA -1.900 61.373 63.100 0.287 0.000 0.903 117 P CB 1.354 33.192 31.700 0.229 0.000 0.979 118 P HA 0.288 nan 4.420 nan 0.000 0.288 118 P C -0.217 177.078 177.300 -0.008 0.000 1.267 118 P CA -0.472 62.644 63.100 0.026 0.000 0.815 118 P CB 1.257 32.971 31.700 0.023 0.000 0.989 119 E N 1.037 121.236 120.200 -0.001 0.000 2.498 119 E HA 0.249 4.599 4.350 -0.000 0.000 0.252 119 E C 0.815 177.401 176.600 -0.024 0.000 1.025 119 E CA 0.769 57.164 56.400 -0.009 0.000 0.938 119 E CB -0.679 29.020 29.700 -0.002 0.000 0.947 119 E HN 0.806 nan 8.360 nan 0.000 0.478 120 G N 4.169 112.949 108.800 -0.032 0.000 2.205 120 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.180 120 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.180 120 G C 0.001 174.865 174.900 -0.061 0.000 1.004 120 G CA -0.130 44.944 45.100 -0.042 0.000 0.670 120 G HN 0.513 nan 8.290 nan 0.000 0.496 121 I N 1.262 121.780 120.570 -0.087 0.000 2.730 121 I HA 0.596 4.766 4.170 -0.000 0.000 0.298 121 I C -0.424 175.564 176.117 -0.216 0.000 1.089 121 I CA -0.848 60.356 61.300 -0.159 0.000 1.041 121 I CB 2.582 40.443 38.000 -0.231 0.000 1.235 121 I HN 0.063 nan 8.210 nan 0.000 0.423 122 T N 3.443 117.852 114.554 -0.241 0.000 2.886 122 T HA 0.548 4.898 4.350 -0.000 0.000 0.292 122 T C -0.767 173.772 174.700 -0.269 0.000 1.012 122 T CA -0.550 61.433 62.100 -0.195 0.000 0.982 122 T CB 1.384 70.229 68.868 -0.038 0.000 1.018 122 T HN 0.132 nan 8.240 nan 0.000 0.451 123 F N 2.118 122.082 119.950 0.024 0.000 2.405 123 F HA 0.386 4.913 4.527 -0.000 0.000 0.355 123 F C 0.921 176.724 175.800 0.004 0.000 1.121 123 F CA -0.781 57.230 58.000 0.017 0.000 1.112 123 F CB 1.134 40.145 39.000 0.017 0.000 1.126 123 F HN 0.369 nan 8.300 nan 0.000 0.481 124 E N 3.648 123.956 120.200 0.181 0.000 2.158 124 E HA 0.356 4.706 4.350 -0.000 0.000 0.271 124 E C -0.934 175.719 176.600 0.089 0.000 0.911 124 E CA -0.575 55.879 56.400 0.089 0.000 0.767 124 E CB 2.623 32.338 29.700 0.025 0.000 1.120 124 E HN 0.270 nan 8.360 nan 0.000 0.405 125 V N 4.988 124.938 119.914 0.060 0.000 2.235 125 V HA 0.119 4.239 4.120 -0.000 0.000 0.266 125 V C -1.291 174.817 176.094 0.024 0.000 1.055 125 V CA -1.106 61.218 62.300 0.040 0.000 0.844 125 V CB 0.666 32.505 31.823 0.026 0.000 1.097 125 V HN 0.533 nan 8.190 nan 0.000 0.453 126 P HA -0.044 nan 4.420 nan 0.000 0.213 126 P C 0.356 177.662 177.300 0.010 0.000 1.170 126 P CA 1.302 64.409 63.100 0.010 0.000 0.898 126 P CB 0.663 32.368 31.700 0.008 0.000 0.787 127 E N -1.218 118.990 120.200 0.014 0.000 2.249 127 E HA 0.231 4.581 4.350 -0.000 0.000 0.263 127 E C -1.929 174.679 176.600 0.014 0.000 0.950 127 E CA -2.318 54.089 56.400 0.012 0.000 0.827 127 E CB 0.972 30.679 29.700 0.011 0.000 1.220 127 E HN 0.084 nan 8.360 nan 0.000 0.411 128 P HA -0.002 nan 4.420 nan 0.000 0.245 128 P C 0.525 177.837 177.300 0.019 0.000 1.212 128 P CA 0.802 63.909 63.100 0.011 0.000 0.774 128 P CB 0.126 31.831 31.700 0.007 0.000 0.999 129 T N -4.330 110.238 114.554 0.023 0.000 3.200 129 T HA 0.303 4.653 4.350 -0.000 0.000 0.284 129 T C 0.470 175.193 174.700 0.038 0.000 1.009 129 T CA -0.474 61.646 62.100 0.033 0.000 0.907 129 T CB 0.451 69.333 68.868 0.023 0.000 1.120 129 T HN -0.036 nan 8.240 nan 0.000 0.534 130 R N 0.525 121.048 120.500 0.038 0.000 2.725 130 R HA 0.736 5.076 4.340 -0.000 0.000 0.277 130 R C -2.162 174.170 176.300 0.053 0.000 0.987 130 R CA -0.551 55.578 56.100 0.047 0.000 0.901 130 R CB 2.450 32.772 30.300 0.036 0.000 1.207 130 R HN 0.141 nan 8.270 nan 0.000 0.463 131 V N 3.359 123.316 119.914 0.072 0.000 3.012 131 V HA 0.595 4.715 4.120 -0.000 0.000 0.307 131 V C -1.112 175.044 176.094 0.102 0.000 1.166 131 V CA -0.942 61.410 62.300 0.087 0.000 0.974 131 V CB 2.335 34.215 31.823 0.096 0.000 1.040 131 V HN 0.884 nan 8.190 nan 0.000 0.428 132 R N 1.815 122.380 120.500 0.107 0.000 2.673 132 R HA 0.886 5.226 4.340 -0.000 0.000 0.281 132 R C -2.251 174.111 176.300 0.103 0.000 0.991 132 R CA -0.667 55.486 56.100 0.089 0.000 0.896 132 R CB 2.227 32.552 30.300 0.041 0.000 1.201 132 R HN 0.375 nan 8.270 nan 0.000 0.457 133 V N 2.229 122.188 119.914 0.075 0.000 2.459 133 V HA 0.449 4.569 4.120 -0.000 0.000 0.295 133 V C -0.415 175.675 176.094 -0.008 0.000 1.029 133 V CA -0.652 61.649 62.300 0.003 0.000 0.874 133 V CB 1.787 33.613 31.823 0.005 0.000 0.985 133 V HN 0.913 nan 8.190 nan 0.000 0.438 134 S N 2.814 118.499 115.700 -0.025 0.000 2.482 134 S HA 0.970 5.440 4.470 -0.000 0.000 0.303 134 S C 0.237 174.943 174.600 0.177 0.000 1.091 134 S CA -0.269 58.024 58.200 0.155 0.000 1.057 134 S CB 1.910 65.166 63.200 0.094 0.000 1.031 134 S HN 1.313 nan 8.310 nan 0.000 0.485 135 G N 0.788 109.698 108.800 0.183 0.000 2.341 135 G HA2 0.461 4.421 3.960 -0.000 0.000 0.299 135 G HA3 0.461 4.421 3.960 -0.000 0.000 0.299 135 G C -1.731 173.029 174.900 -0.233 0.000 1.274 135 G CA -0.898 44.173 45.100 -0.048 0.000 0.853 135 G HN 0.686 nan 8.290 nan 0.000 0.493 136 I N 0.766 121.217 120.570 -0.199 0.000 2.692 136 I HA 0.491 4.661 4.170 -0.000 0.000 0.285 136 I C -0.231 175.815 176.117 -0.118 0.000 1.191 136 I CA -0.362 60.819 61.300 -0.198 0.000 1.128 136 I CB 1.042 38.929 38.000 -0.189 0.000 1.585 136 I HN 0.443 nan 8.210 nan 0.000 0.558 137 D N 1.958 122.302 120.400 -0.093 0.000 2.430 137 D HA 0.181 4.821 4.640 -0.000 0.000 0.101 137 D C 0.950 177.220 176.300 -0.050 0.000 1.480 137 D CA 0.368 54.329 54.000 -0.064 0.000 1.375 137 D CB 0.841 41.608 40.800 -0.053 0.000 2.356 137 D HN 0.309 nan 8.370 nan 0.000 0.215 138 K N -1.046 119.328 120.400 -0.043 0.000 8.942 138 K HA -0.256 4.064 4.320 -0.000 0.000 0.387 138 K C 1.400 177.985 176.600 -0.025 0.000 1.152 138 K CA 1.168 57.435 56.287 -0.034 0.000 1.538 138 K CB -1.359 31.121 32.500 -0.033 0.000 0.566 138 K HN 0.124 nan 8.250 nan 0.000 0.829 139 Q N 1.790 121.576 119.800 -0.022 0.000 2.294 139 Q HA -0.201 4.139 4.340 -0.000 0.000 0.215 139 Q C 1.475 177.468 176.000 -0.012 0.000 1.000 139 Q CA 2.719 58.514 55.803 -0.014 0.000 0.916 139 Q CB -0.053 28.675 28.738 -0.016 0.000 0.932 139 Q HN 0.418 nan 8.270 nan 0.000 0.420 140 K N -1.729 118.659 120.400 -0.020 0.000 2.216 140 K HA 0.110 4.430 4.320 -0.000 0.000 0.207 140 K C 1.913 178.501 176.600 -0.021 0.000 1.041 140 K CA 0.659 56.934 56.287 -0.020 0.000 0.966 140 K CB 0.055 32.536 32.500 -0.032 0.000 0.955 140 K HN 0.071 nan 8.250 nan 0.000 0.468 141 V N 1.245 121.140 119.914 -0.032 0.000 2.214 141 V HA -0.255 3.865 4.120 -0.000 0.000 0.247 141 V C 2.320 178.405 176.094 -0.014 0.000 1.051 141 V CA 2.435 64.717 62.300 -0.030 0.000 1.003 141 V CB -1.028 30.777 31.823 -0.031 0.000 0.635 141 V HN 0.660 nan 8.190 nan 0.000 0.447 142 G N -1.454 107.332 108.800 -0.023 0.000 2.532 142 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.222 142 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.222 142 G C 1.514 176.426 174.900 0.020 0.000 1.102 142 G CA 1.006 46.093 45.100 -0.022 0.000 0.742 142 G HN 0.451 nan 8.290 nan 0.000 0.577 143 Q N 0.212 120.026 119.800 0.023 0.000 1.990 143 Q HA -0.025 4.315 4.340 -0.000 0.000 0.200 143 Q C 2.889 178.930 176.000 0.069 0.000 0.980 143 Q CA 1.126 56.954 55.803 0.042 0.000 0.832 143 Q CB -0.799 27.956 28.738 0.028 0.000 0.897 143 Q HN 0.339 nan 8.270 nan 0.000 0.427 144 V N 1.514 121.468 119.914 0.067 0.000 3.330 144 V HA -0.211 3.909 4.120 -0.000 0.000 0.273 144 V C 2.116 178.304 176.094 0.155 0.000 1.179 144 V CA 1.015 63.383 62.300 0.114 0.000 1.174 144 V CB -1.476 30.406 31.823 0.098 0.000 0.794 144 V HN 0.286 nan 8.190 nan 0.000 0.527 145 A N 0.953 123.861 122.820 0.147 0.000 1.827 145 A HA -0.102 4.218 4.320 -0.000 0.000 0.215 145 A C 2.512 180.235 177.584 0.231 0.000 1.212 145 A CA 2.147 54.332 52.037 0.246 0.000 0.624 145 A CB -1.293 17.872 19.000 0.273 0.000 0.853 145 A HN 0.606 nan 8.150 nan 0.000 0.450 146 A N 0.461 123.396 122.820 0.192 0.000 1.883 146 A HA -0.430 3.890 4.320 -0.000 0.000 0.226 146 A C 1.757 179.390 177.584 0.082 0.000 1.512 146 A CA 2.906 55.007 52.037 0.106 0.000 0.738 146 A CB -1.829 17.223 19.000 0.086 0.000 0.848 146 A HN 0.798 nan 8.150 nan 0.000 0.477 147 N N -0.359 118.395 118.700 0.090 0.000 2.122 147 N HA -0.261 4.479 4.740 -0.000 0.000 0.199 147 N C 1.557 177.114 175.510 0.078 0.000 1.007 147 N CA 1.968 55.070 53.050 0.086 0.000 0.892 147 N CB -0.479 38.075 38.487 0.112 0.000 1.050 147 N HN 0.566 nan 8.380 nan 0.000 0.468 148 I N 1.110 121.742 120.570 0.104 0.000 2.201 148 I HA -0.145 4.025 4.170 -0.000 0.000 0.233 148 I C 2.547 178.681 176.117 0.029 0.000 1.067 148 I CA 1.171 62.514 61.300 0.071 0.000 1.354 148 I CB -1.501 36.569 38.000 0.117 0.000 1.108 148 I HN 0.220 nan 8.210 nan 0.000 0.411 149 R N 2.485 123.002 120.500 0.029 0.000 2.185 149 R HA -0.161 4.179 4.340 -0.000 0.000 0.247 149 R C 2.111 178.358 176.300 -0.089 0.000 1.159 149 R CA 1.863 57.916 56.100 -0.078 0.000 0.988 149 R CB -0.936 29.220 30.300 -0.240 0.000 0.871 149 R HN 0.317 nan 8.270 nan 0.000 0.458 150 A N 2.051 124.849 122.820 -0.037 0.000 1.908 150 A HA -0.139 4.181 4.320 -0.000 0.000 0.218 150 A C 2.152 179.735 177.584 -0.002 0.000 1.181 150 A CA 1.712 53.735 52.037 -0.022 0.000 0.627 150 A CB -0.490 18.514 19.000 0.008 0.000 0.818 150 A HN 0.353 nan 8.150 nan 0.000 0.445 151 I N -1.194 119.381 120.570 0.008 0.000 2.113 151 I HA -0.201 3.969 4.170 -0.000 0.000 0.242 151 I C 1.684 177.788 176.117 -0.021 0.000 1.057 151 I CA 1.606 62.930 61.300 0.039 0.000 1.314 151 I CB -1.464 36.523 38.000 -0.021 0.000 1.022 151 I HN 0.238 nan 8.210 nan 0.000 0.408 152 R N 0.365 120.797 120.500 -0.112 0.000 3.112 152 R HA 0.424 4.764 4.340 -0.000 0.000 0.227 152 R C 0.715 176.944 176.300 -0.118 0.000 1.519 152 R CA -0.492 55.532 56.100 -0.126 0.000 1.051 152 R CB 0.843 31.042 30.300 -0.170 0.000 1.652 152 R HN 0.149 nan 8.270 nan 0.000 0.517 153 K N -1.253 119.069 120.400 -0.130 0.000 2.747 153 K HA 0.562 4.882 4.320 -0.000 0.000 0.314 153 K C -2.184 174.220 176.600 -0.326 0.000 1.023 153 K CA -0.141 56.032 56.287 -0.190 0.000 1.011 153 K CB 0.081 32.520 32.500 -0.102 0.000 3.476 153 K HN 0.501 nan 8.250 nan 0.000 1.179 154 P HA 0.128 nan 4.420 nan 0.000 0.535 154 P C 0.260 177.497 177.300 -0.105 0.000 0.521 154 P CA 0.949 63.931 63.100 -0.197 0.000 2.509 154 P CB -0.325 31.181 31.700 -0.323 0.000 1.141 155 S N 0.271 115.882 115.700 -0.149 0.000 2.876 155 S HA 0.006 4.476 4.470 -0.000 0.000 0.257 155 S C 0.915 175.523 174.600 0.013 0.000 1.006 155 S CA 0.484 58.606 58.200 -0.131 0.000 1.037 155 S CB -2.095 61.063 63.200 -0.069 0.000 0.802 155 S HN 0.524 nan 8.310 nan 0.000 0.548 156 A N 1.605 124.444 122.820 0.032 0.000 3.288 156 A HA 0.069 4.389 4.320 -0.000 0.000 0.278 156 A C 0.456 178.154 177.584 0.190 0.000 2.092 156 A CA -0.233 51.852 52.037 0.079 0.000 1.493 156 A CB -1.279 17.762 19.000 0.068 0.000 0.876 156 A HN 0.599 nan 8.150 nan 0.000 0.587 157 Y N 1.584 121.939 120.300 0.092 0.000 2.875 157 Y HA -0.270 4.280 4.550 -0.000 0.000 0.226 157 Y C 0.945 177.002 175.900 0.261 0.000 1.042 157 Y CA 1.757 59.969 58.100 0.187 0.000 0.994 157 Y CB -1.993 36.534 38.460 0.113 0.000 1.072 157 Y HN 0.852 nan 8.280 nan 0.000 0.551 158 H N -2.483 116.701 119.070 0.190 0.000 3.109 158 H HA -0.143 4.413 4.556 -0.000 0.000 0.183 158 H C 1.004 176.388 175.328 0.094 0.000 1.078 158 H CA -0.027 56.104 56.048 0.139 0.000 1.400 158 H CB -0.456 29.360 29.762 0.089 0.000 1.802 158 H HN 0.118 nan 8.280 nan 0.000 0.334 159 E N -0.468 119.853 120.200 0.201 0.000 4.308 159 E HA -0.196 4.154 4.350 -0.000 0.000 0.178 159 E C -0.220 176.429 176.600 0.081 0.000 1.202 159 E CA 2.209 58.647 56.400 0.064 0.000 2.440 159 E CB -0.775 28.931 29.700 0.009 0.000 1.767 159 E HN 0.442 nan 8.360 nan 0.000 0.455 160 K N 1.445 121.880 120.400 0.058 0.000 2.559 160 K HA 0.365 4.685 4.320 -0.000 0.000 0.279 160 K C 0.696 177.452 176.600 0.261 0.000 0.967 160 K CA 1.477 57.800 56.287 0.060 0.000 1.000 160 K CB 0.226 32.757 32.500 0.050 0.000 0.890 160 K HN 0.604 nan 8.250 nan 0.000 0.501 161 G N 0.842 109.842 108.800 0.335 0.000 2.351 161 G HA2 0.052 4.012 3.960 -0.000 0.000 0.353 161 G HA3 0.052 4.012 3.960 -0.000 0.000 0.353 161 G C -1.029 174.027 174.900 0.261 0.000 1.358 161 G CA -0.782 44.453 45.100 0.226 0.000 0.995 161 G HN 0.578 nan 8.290 nan 0.000 0.611 162 I N -1.310 119.273 120.570 0.022 0.000 2.405 162 I HA 0.646 4.816 4.170 -0.000 0.000 0.280 162 I C -0.611 175.477 176.117 -0.048 0.000 1.027 162 I CA -1.008 60.339 61.300 0.077 0.000 1.161 162 I CB 0.597 38.603 38.000 0.010 0.000 1.300 162 I HN 0.378 nan 8.210 nan 0.000 0.463 163 Y N 4.170 124.456 120.300 -0.023 0.000 2.344 163 Y HA 0.317 4.867 4.550 -0.000 0.000 0.330 163 Y C 0.679 176.610 175.900 0.052 0.000 1.330 163 Y CA -0.080 57.996 58.100 -0.039 0.000 1.479 163 Y CB 0.277 38.743 38.460 0.010 0.000 1.428 163 Y HN 0.391 nan 8.280 nan 0.000 0.544 164 Y N -0.795 119.618 120.300 0.187 0.000 2.259 164 Y HA 0.352 4.902 4.550 -0.000 0.000 0.285 164 Y C 1.505 177.471 175.900 0.110 0.000 1.130 164 Y CA 0.920 59.088 58.100 0.114 0.000 1.144 164 Y CB -0.417 38.090 38.460 0.078 0.000 1.093 164 Y HN 0.580 nan 8.280 nan 0.000 0.507 165 A N -1.667 121.334 122.820 0.302 0.000 2.415 165 A HA 0.231 4.551 4.320 -0.000 0.000 0.219 165 A C 1.157 178.837 177.584 0.159 0.000 2.885 165 A CA 0.261 52.401 52.037 0.172 0.000 1.556 165 A CB -1.550 17.520 19.000 0.117 0.000 0.194 165 A HN 0.405 nan 8.150 nan 0.000 0.541 166 G N 0.183 109.114 108.800 0.220 0.000 2.651 166 G HA2 0.482 4.442 3.960 -0.000 0.000 0.260 166 G HA3 0.482 4.442 3.960 -0.000 0.000 0.260 166 G C -0.256 174.753 174.900 0.183 0.000 1.216 166 G CA -0.015 45.197 45.100 0.186 0.000 0.913 166 G HN 0.420 nan 8.290 nan 0.000 0.535 167 E N 0.338 120.629 120.200 0.151 0.000 2.199 167 E HA 0.328 4.678 4.350 -0.000 0.000 0.269 167 E C -2.256 174.448 176.600 0.173 0.000 0.899 167 E CA -1.507 54.977 56.400 0.141 0.000 0.772 167 E CB 2.142 31.898 29.700 0.094 0.000 1.155 167 E HN 0.350 nan 8.360 nan 0.000 0.408 168 P HA 0.141 nan 4.420 nan 0.000 0.291 168 P C -0.602 176.924 177.300 0.376 0.000 1.340 168 P CA -0.331 62.964 63.100 0.326 0.000 0.799 168 P CB 0.805 32.747 31.700 0.404 0.000 0.917 169 V N 5.556 125.651 119.914 0.302 0.000 2.649 169 V HA 0.076 4.196 4.120 -0.000 0.000 0.292 169 V C 2.099 178.502 176.094 0.516 0.000 1.055 169 V CA -0.490 61.970 62.300 0.267 0.000 1.023 169 V CB 0.953 32.871 31.823 0.158 0.000 0.992 169 V HN 0.580 nan 8.190 nan 0.000 0.480 170 R N 5.229 125.896 120.500 0.279 0.000 2.066 170 R HA 0.170 4.510 4.340 -0.000 0.000 0.232 170 R C 0.293 176.923 176.300 0.550 0.000 1.131 170 R CA 1.916 58.058 56.100 0.070 0.000 0.955 170 R CB -0.902 29.259 30.300 -0.230 0.000 0.851 170 R HN 0.999 nan 8.270 nan 0.000 0.432 171 L N 0.000 121.526 121.223 0.506 0.000 2.949 171 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 171 L CA 0.000 nan 54.840 nan 0.000 0.813 171 L CB 0.000 nan 42.059 nan 0.000 0.961 171 L HN 0.000 nan 8.230 nan 0.000 0.502