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 2xux_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 KPGKAG 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 -0.009 0.000 1.155 12 P CA 0.000 63.094 63.100 -0.010 0.000 0.800 12 P CB 0.000 31.692 31.700 -0.012 0.000 0.726 13 K N 0.165 120.560 120.400 -0.008 0.000 1.984 13 K HA 0.041 4.361 4.320 0.000 0.000 0.219 13 K C 1.466 178.061 176.600 -0.008 0.000 1.033 13 K CA 1.687 57.971 56.287 -0.007 0.000 0.983 13 K CB -1.209 31.288 32.500 -0.005 0.000 0.762 13 K HN 0.725 nan 8.250 nan 0.000 0.445 14 G N 2.532 111.327 108.800 -0.008 0.000 3.337 14 G HA2 0.146 4.106 3.960 0.000 0.000 0.226 14 G HA3 0.146 4.106 3.960 0.000 0.000 0.226 14 G C 0.401 175.294 174.900 -0.013 0.000 1.295 14 G CA 0.130 45.225 45.100 -0.009 0.000 1.427 14 G HN 0.172 nan 8.290 nan 0.000 0.535 15 V N -3.043 116.863 119.914 -0.013 0.000 3.234 15 V HA 0.949 5.069 4.120 0.000 0.000 0.317 15 V C -0.314 175.771 176.094 -0.014 0.000 1.147 15 V CA -0.960 61.330 62.300 -0.016 0.000 1.037 15 V CB 2.278 34.090 31.823 -0.018 0.000 1.148 15 V HN 0.013 nan 8.190 nan 0.000 0.455 16 S N 0.412 116.103 115.700 -0.015 0.000 2.599 16 S HA 0.470 4.940 4.470 0.000 0.000 0.269 16 S C -1.084 173.508 174.600 -0.014 0.000 1.135 16 S CA -0.439 57.753 58.200 -0.013 0.000 1.027 16 S CB 1.405 64.598 63.200 -0.012 0.000 1.129 16 S HN 0.916 nan 8.310 nan 0.000 0.458 17 V N 3.811 123.717 119.914 -0.013 0.000 2.275 17 V HA 0.346 4.466 4.120 0.000 0.000 0.272 17 V C 0.627 176.714 176.094 -0.012 0.000 1.028 17 V CA -0.569 61.723 62.300 -0.014 0.000 0.810 17 V CB 0.865 32.678 31.823 -0.015 0.000 1.043 17 V HN 0.738 nan 8.190 nan 0.000 0.453 18 E N 2.418 122.611 120.200 -0.012 0.000 3.570 18 E HA 0.533 4.883 4.350 0.000 0.000 0.298 18 E C -0.323 176.271 176.600 -0.010 0.000 1.489 18 E CA 0.052 56.446 56.400 -0.010 0.000 1.457 18 E CB 1.329 31.023 29.700 -0.010 0.000 1.247 18 E HN 0.388 nan 8.360 nan 0.000 0.778 19 V N -1.824 118.085 119.914 -0.009 0.000 3.203 19 V HA 0.795 4.915 4.120 0.000 0.000 0.305 19 V C -0.669 175.421 176.094 -0.007 0.000 1.361 19 V CA -0.099 62.196 62.300 -0.009 0.000 1.066 19 V CB 1.751 33.569 31.823 -0.008 0.000 1.085 19 V HN 0.917 nan 8.190 nan 0.000 0.456 20 A N 0.244 123.060 122.820 -0.007 0.000 2.429 20 A HA 0.673 4.993 4.320 0.000 0.000 0.295 20 A C -2.885 174.696 177.584 -0.005 0.000 1.032 20 A CA 0.104 52.138 52.037 -0.006 0.000 0.572 20 A CB -0.529 18.468 19.000 -0.006 0.000 1.487 20 A HN 0.558 nan 8.150 nan 0.000 0.632 21 P HA 0.120 nan 4.420 nan 0.000 0.205 21 P C 1.301 178.599 177.300 -0.003 0.000 1.203 21 P CA 2.239 65.337 63.100 -0.003 0.000 0.926 21 P CB 0.088 31.787 31.700 -0.002 0.000 0.767 22 G N -2.229 106.570 108.800 -0.003 0.000 3.079 22 G HA2 0.099 4.059 3.960 0.000 0.000 0.233 22 G HA3 0.099 4.059 3.960 0.000 0.000 0.233 22 G C 0.575 175.473 174.900 -0.004 0.000 1.062 22 G CA -0.143 44.956 45.100 -0.003 0.000 0.809 22 G HN 0.069 nan 8.290 nan 0.000 0.535 23 R N -0.197 120.301 120.500 -0.005 0.000 2.528 23 R HA 0.589 4.929 4.340 0.000 0.000 0.271 23 R C -1.194 175.102 176.300 -0.008 0.000 1.056 23 R CA -0.305 55.792 56.100 -0.006 0.000 1.117 23 R CB 2.019 32.316 30.300 -0.005 0.000 1.085 23 R HN -0.046 nan 8.270 nan 0.000 0.530 24 V N 3.101 123.009 119.914 -0.010 0.000 2.637 24 V HA 0.126 4.246 4.120 0.000 0.000 0.274 24 V C -0.706 175.381 176.094 -0.013 0.000 1.004 24 V CA -0.851 61.442 62.300 -0.012 0.000 0.894 24 V CB 1.388 33.202 31.823 -0.015 0.000 1.046 24 V HN 0.699 nan 8.190 nan 0.000 0.467 25 K N 2.567 122.960 120.400 -0.012 0.000 2.355 25 K HA 0.611 4.931 4.320 0.000 0.000 0.270 25 K C -0.584 176.007 176.600 -0.015 0.000 1.003 25 K CA -0.264 56.016 56.287 -0.012 0.000 0.957 25 K CB 1.501 33.995 32.500 -0.011 0.000 0.939 25 K HN 0.360 nan 8.250 nan 0.000 0.482 26 V N 3.432 123.336 119.914 -0.017 0.000 2.462 26 V HA 0.151 4.271 4.120 0.000 0.000 0.288 26 V C -0.873 175.208 176.094 -0.021 0.000 1.020 26 V CA -0.915 61.373 62.300 -0.020 0.000 0.857 26 V CB 1.351 33.160 31.823 -0.023 0.000 1.013 26 V HN 0.664 nan 8.190 nan 0.000 0.431 27 K N 3.458 123.847 120.400 -0.018 0.000 2.234 27 K HA 0.764 5.084 4.320 0.000 0.000 0.277 27 K C 0.398 176.986 176.600 -0.020 0.000 1.038 27 K CA -0.219 56.057 56.287 -0.017 0.000 0.888 27 K CB 2.125 34.617 32.500 -0.013 0.000 1.091 27 K HN 0.801 nan 8.250 nan 0.000 0.467 28 G N 2.311 111.097 108.800 -0.023 0.000 2.975 28 G HA2 0.338 4.298 3.960 0.000 0.000 0.291 28 G HA3 0.338 4.298 3.960 0.000 0.000 0.291 28 G C -2.269 172.618 174.900 -0.022 0.000 1.334 28 G CA -0.925 44.159 45.100 -0.026 0.000 0.843 28 G HN 0.250 nan 8.290 nan 0.000 0.548 29 P HA 0.067 nan 4.420 nan 0.000 0.214 29 P C 1.643 178.939 177.300 -0.007 0.000 1.162 29 P CA 1.056 64.149 63.100 -0.011 0.000 0.871 29 P CB 0.295 31.991 31.700 -0.008 0.000 0.783 30 K N -0.673 119.713 120.400 -0.023 0.000 2.062 30 K HA 0.192 4.512 4.320 0.000 0.000 0.205 30 K C 1.444 178.038 176.600 -0.009 0.000 1.051 30 K CA 1.247 57.529 56.287 -0.008 0.000 0.941 30 K CB -0.807 31.663 32.500 -0.049 0.000 0.719 30 K HN 0.280 nan 8.250 nan 0.000 0.440 31 G N -0.060 108.723 108.800 -0.027 0.000 2.428 31 G HA2 0.227 4.187 3.960 0.000 0.000 0.304 31 G HA3 0.227 4.187 3.960 0.000 0.000 0.304 31 G C -1.816 173.069 174.900 -0.026 0.000 1.303 31 G CA -0.708 44.381 45.100 -0.020 0.000 0.825 31 G HN -0.008 nan 8.290 nan 0.000 0.484 32 E N -0.750 119.438 120.200 -0.020 0.000 2.207 32 E HA 0.705 5.055 4.350 0.000 0.000 0.270 32 E C -0.994 175.594 176.600 -0.020 0.000 0.927 32 E CA -0.714 55.675 56.400 -0.019 0.000 0.799 32 E CB 1.642 31.333 29.700 -0.014 0.000 1.172 32 E HN 0.354 nan 8.360 nan 0.000 0.404 33 L N 3.278 124.489 121.223 -0.020 0.000 2.406 33 L HA 0.367 4.707 4.340 0.000 0.000 0.272 33 L C -0.613 176.248 176.870 -0.016 0.000 0.980 33 L CA -0.734 54.095 54.840 -0.020 0.000 0.831 33 L CB 1.943 43.987 42.059 -0.025 0.000 1.253 33 L HN 0.467 nan 8.230 nan 0.000 0.406 34 E N 3.655 123.847 120.200 -0.013 0.000 2.079 34 E HA 0.191 4.542 4.350 0.000 0.000 0.252 34 E C -0.763 175.832 176.600 -0.009 0.000 0.992 34 E CA -0.286 56.108 56.400 -0.010 0.000 0.829 34 E CB 1.766 31.461 29.700 -0.008 0.000 1.158 34 E HN 0.218 nan 8.360 nan 0.000 0.435 35 V N 6.127 126.034 119.914 -0.011 0.000 2.322 35 V HA 0.135 4.255 4.120 0.000 0.000 0.258 35 V C -1.875 174.214 176.094 -0.008 0.000 1.074 35 V CA -1.441 60.853 62.300 -0.010 0.000 0.909 35 V CB 0.489 32.304 31.823 -0.014 0.000 1.090 35 V HN 0.339 nan 8.190 nan 0.000 0.486 36 P HA 0.282 nan 4.420 nan 0.000 0.280 36 P C -0.549 176.749 177.300 -0.002 0.000 1.300 36 P CA 0.215 63.313 63.100 -0.003 0.000 0.785 36 P CB 1.624 33.323 31.700 -0.001 0.000 0.874 37 V N 2.413 122.325 119.914 -0.003 0.000 3.166 37 V HA 0.504 4.624 4.120 0.000 0.000 0.317 37 V C 0.614 176.709 176.094 0.003 0.000 1.136 37 V CA -0.772 61.527 62.300 -0.002 0.000 1.035 37 V CB 1.863 33.681 31.823 -0.007 0.000 1.110 37 V HN 0.544 nan 8.190 nan 0.000 0.450 38 S N 0.223 115.927 115.700 0.007 0.000 2.617 38 S HA 0.459 4.929 4.470 0.000 0.000 0.283 38 S C -2.193 172.412 174.600 0.009 0.000 1.189 38 S CA -1.352 56.856 58.200 0.013 0.000 1.036 38 S CB 1.357 64.572 63.200 0.026 0.000 1.014 38 S HN 0.594 nan 8.310 nan 0.000 0.522 39 P HA 0.096 nan 4.420 nan 0.000 0.279 39 P C -0.671 176.625 177.300 -0.006 0.000 1.451 39 P CA 0.306 63.407 63.100 0.002 0.000 0.783 39 P CB -0.157 31.546 31.700 0.005 0.000 1.490 40 E N 0.281 120.479 120.200 -0.003 0.000 2.232 40 E HA 0.252 4.602 4.350 0.000 0.000 0.296 40 E C 0.561 177.125 176.600 -0.059 0.000 1.372 40 E CA -0.115 56.263 56.400 -0.038 0.000 1.527 40 E CB 0.287 29.999 29.700 0.020 0.000 1.424 40 E HN 0.175 nan 8.360 nan 0.000 0.485 41 M N -0.138 119.429 119.600 -0.054 0.000 1.334 41 M HA 0.024 4.504 4.480 0.000 0.000 0.276 41 M C -1.085 175.198 176.300 -0.028 0.000 2.159 41 M CA 0.992 56.268 55.300 -0.039 0.000 0.544 41 M CB 0.299 32.889 32.600 -0.017 0.000 2.270 41 M HN 0.198 nan 8.290 nan 0.000 0.651 42 R N 1.443 121.931 120.500 -0.020 0.000 2.864 42 R HA 0.023 4.363 4.340 0.000 0.000 0.280 42 R C -1.589 174.703 176.300 -0.013 0.000 1.011 42 R CA 0.458 56.549 56.100 -0.015 0.000 0.649 42 R CB -2.025 28.265 30.300 -0.016 0.000 1.431 42 R HN 0.929 nan 8.270 nan 0.000 0.396 43 V N -0.149 119.757 119.914 -0.014 0.000 2.743 43 V HA 0.857 4.977 4.120 0.000 0.000 0.301 43 V C 0.869 176.956 176.094 -0.012 0.000 1.057 43 V CA -0.398 61.894 62.300 -0.013 0.000 1.006 43 V CB 1.906 33.718 31.823 -0.018 0.000 1.024 43 V HN 0.157 nan 8.190 nan 0.000 0.473 44 V N 1.713 121.620 119.914 -0.010 0.000 3.182 44 V HA 0.406 4.526 4.120 0.000 0.000 0.311 44 V C 0.437 176.525 176.094 -0.010 0.000 1.221 44 V CA -0.707 61.587 62.300 -0.009 0.000 1.060 44 V CB 1.965 33.783 31.823 -0.007 0.000 1.164 44 V HN 0.705 nan 8.190 nan 0.000 0.466 45 V N 1.266 121.175 119.914 -0.009 0.000 2.743 45 V HA 0.053 4.173 4.120 0.000 0.000 0.356 45 V C 0.745 176.834 176.094 -0.008 0.000 1.594 45 V CA -0.128 62.166 62.300 -0.010 0.000 1.652 45 V CB -1.869 29.949 31.823 -0.009 0.000 1.389 45 V HN 0.907 nan 8.190 nan 0.000 0.514 46 E N 2.275 122.471 120.200 -0.007 0.000 2.901 46 E HA -0.092 4.258 4.350 0.000 0.000 0.225 46 E C 0.474 177.072 176.600 -0.004 0.000 1.184 46 E CA 0.424 56.821 56.400 -0.005 0.000 0.933 46 E CB -0.496 29.202 29.700 -0.003 0.000 1.021 46 E HN 0.841 nan 8.360 nan 0.000 0.517 47 E N 0.311 120.508 120.200 -0.004 0.000 2.973 47 E HA -0.289 4.061 4.350 0.000 0.000 0.318 47 E C 1.150 177.748 176.600 -0.004 0.000 1.406 47 E CA 0.697 57.095 56.400 -0.003 0.000 1.522 47 E CB -1.622 28.077 29.700 -0.002 0.000 1.856 47 E HN 0.506 nan 8.360 nan 0.000 0.541 48 G N 1.111 109.909 108.800 -0.004 0.000 2.679 48 G HA2 0.095 4.055 3.960 0.000 0.000 0.214 48 G HA3 0.095 4.055 3.960 0.000 0.000 0.214 48 G C 0.963 175.858 174.900 -0.007 0.000 1.315 48 G CA 2.169 47.266 45.100 -0.005 0.000 0.836 48 G HN 0.493 nan 8.290 nan 0.000 0.580 49 V N -1.264 118.646 119.914 -0.007 0.000 3.709 49 V HA 0.588 4.708 4.120 0.000 0.000 0.276 49 V C 0.493 176.580 176.094 -0.012 0.000 0.967 49 V CA -1.068 61.225 62.300 -0.011 0.000 0.944 49 V CB 0.755 32.572 31.823 -0.011 0.000 1.243 49 V HN 0.205 nan 8.190 nan 0.000 0.413 50 V N 0.233 120.137 119.914 -0.017 0.000 2.732 50 V HA 0.580 4.700 4.120 0.000 0.000 0.310 50 V C 0.170 176.250 176.094 -0.022 0.000 1.053 50 V CA -0.760 61.529 62.300 -0.018 0.000 0.957 50 V CB 1.323 33.133 31.823 -0.022 0.000 1.018 50 V HN 0.846 nan 8.190 nan 0.000 0.452 51 R N 1.348 121.837 120.500 -0.019 0.000 2.875 51 R HA 0.862 5.202 4.340 0.000 0.000 0.251 51 R C -1.605 174.676 176.300 -0.033 0.000 1.123 51 R CA -0.860 55.228 56.100 -0.020 0.000 1.064 51 R CB 2.112 32.411 30.300 -0.000 0.000 1.205 51 R HN 0.446 nan 8.270 nan 0.000 0.503 52 V N 2.019 121.907 119.914 -0.043 0.000 2.498 52 V HA 0.145 4.265 4.120 0.000 0.000 0.283 52 V C -0.404 175.716 176.094 0.043 0.000 1.015 52 V CA -0.587 61.681 62.300 -0.053 0.000 0.867 52 V CB 1.414 33.139 31.823 -0.164 0.000 1.025 52 V HN 0.621 nan 8.190 nan 0.000 0.441 53 E N 3.514 123.757 120.200 0.071 0.000 2.869 53 E HA 0.676 5.026 4.350 0.000 0.000 0.258 53 E C -0.131 176.542 176.600 0.121 0.000 1.354 53 E CA -0.563 55.906 56.400 0.116 0.000 1.065 53 E CB 1.236 30.962 29.700 0.043 0.000 1.215 53 E HN 0.737 nan 8.360 nan 0.000 0.659 54 R N -1.228 119.302 120.500 0.050 0.000 2.563 54 R HA 0.325 4.665 4.340 0.000 0.000 0.262 54 R C -2.345 173.880 176.300 -0.125 0.000 1.128 54 R CA -1.033 55.051 56.100 -0.027 0.000 0.969 54 R CB 0.174 30.511 30.300 0.062 0.000 1.251 54 R HN 0.169 nan 8.270 nan 0.000 0.442 55 P HA -0.300 nan 4.420 nan 0.000 0.212 55 P C 0.154 177.389 177.300 -0.109 0.000 0.886 55 P CA 1.653 64.602 63.100 -0.252 0.000 1.017 55 P CB -0.168 31.259 31.700 -0.454 0.000 0.686 56 S N -1.219 114.488 115.700 0.011 0.000 2.623 56 S HA 0.249 4.719 4.470 0.000 0.000 0.287 56 S C 0.446 175.182 174.600 0.227 0.000 1.123 56 S CA -0.567 57.759 58.200 0.211 0.000 1.016 56 S CB 0.595 63.975 63.200 0.301 0.000 1.233 56 S HN 0.106 nan 8.310 nan 0.000 0.512 57 D N 0.446 120.938 120.400 0.153 0.000 2.650 57 D HA 0.270 4.910 4.640 0.000 0.000 0.265 57 D C -0.426 175.893 176.300 0.032 0.000 1.339 57 D CA -0.083 53.965 54.000 0.078 0.000 0.816 57 D CB 0.325 41.137 40.800 0.020 0.000 1.091 57 D HN 0.560 nan 8.370 nan 0.000 0.483 58 E N 0.578 120.773 120.200 -0.007 0.000 2.442 58 E HA 0.059 4.409 4.350 0.000 0.000 0.260 58 E C 1.213 177.753 176.600 -0.100 0.000 1.148 58 E CA -0.062 56.259 56.400 -0.133 0.000 0.976 58 E CB 1.532 31.014 29.700 -0.362 0.000 0.967 58 E HN -0.022 nan 8.360 nan 0.000 0.454 59 R N 1.032 121.478 120.500 -0.090 0.000 2.073 59 R HA -0.169 4.171 4.340 0.000 0.000 0.234 59 R C 2.276 178.555 176.300 -0.036 0.000 1.134 59 R CA 1.721 57.795 56.100 -0.043 0.000 0.952 59 R CB -0.012 30.267 30.300 -0.035 0.000 0.850 59 R HN 0.470 nan 8.270 nan 0.000 0.433 60 R N -0.940 119.502 120.500 -0.096 0.000 2.133 60 R HA -0.238 4.102 4.340 0.000 0.000 0.245 60 R C 2.151 178.500 176.300 0.081 0.000 1.137 60 R CA 2.243 58.314 56.100 -0.048 0.000 0.947 60 R CB -1.033 29.190 30.300 -0.129 0.000 0.865 60 R HN 0.542 nan 8.270 nan 0.000 0.437 61 H N 0.537 119.620 119.070 0.021 0.000 2.253 61 H HA -0.069 4.487 4.556 0.000 0.000 0.296 61 H C 2.272 177.629 175.328 0.049 0.000 1.067 61 H CA 1.168 57.235 56.048 0.031 0.000 1.245 61 H CB -0.052 29.719 29.762 0.015 0.000 1.364 61 H HN 0.134 nan 8.280 nan 0.000 0.494 62 K N 0.550 121.049 120.400 0.166 0.000 2.089 62 K HA -0.183 4.137 4.320 0.000 0.000 0.210 62 K C 2.530 179.203 176.600 0.121 0.000 1.048 62 K CA 1.655 57.990 56.287 0.080 0.000 0.926 62 K CB -0.094 32.421 32.500 0.026 0.000 0.714 62 K HN 0.160 nan 8.250 nan 0.000 0.448 63 S N 1.313 117.073 115.700 0.100 0.000 2.343 63 S HA -0.104 4.366 4.470 0.000 0.000 0.219 63 S C 1.952 176.615 174.600 0.104 0.000 1.033 63 S CA 1.108 59.361 58.200 0.089 0.000 1.014 63 S CB -0.296 62.937 63.200 0.055 0.000 0.915 63 S HN 0.210 nan 8.310 nan 0.000 0.435 64 L N 1.084 122.373 121.223 0.109 0.000 2.081 64 L HA -0.130 4.210 4.340 0.000 0.000 0.212 64 L C 1.614 178.542 176.870 0.095 0.000 1.080 64 L CA 0.853 55.748 54.840 0.092 0.000 0.754 64 L CB -0.880 41.237 42.059 0.097 0.000 0.893 64 L HN 0.470 nan 8.230 nan 0.000 0.433 65 H N 0.285 119.376 119.070 0.036 0.000 2.871 65 H HA 0.106 4.662 4.556 -0.000 0.000 0.355 65 H C 1.128 176.468 175.328 0.019 0.000 1.092 65 H CA 1.117 57.178 56.048 0.020 0.000 1.420 65 H CB 1.179 30.955 29.762 0.023 0.000 1.400 65 H HN 0.245 nan 8.280 nan 0.000 0.604 66 G N 4.131 112.713 108.800 -0.364 0.000 2.990 66 G HA2 -0.402 3.558 3.960 0.000 0.000 0.225 66 G HA3 -0.402 3.558 3.960 0.000 0.000 0.225 66 G C 1.293 176.144 174.900 -0.082 0.000 1.304 66 G CA 0.646 45.648 45.100 -0.162 0.000 0.816 66 G HN 0.636 nan 8.290 nan 0.000 0.528 67 L N 1.360 122.567 121.223 -0.027 0.000 1.978 67 L HA -0.053 4.287 4.340 0.000 0.000 0.218 67 L C 3.023 179.871 176.870 -0.037 0.000 1.075 67 L CA 3.897 58.729 54.840 -0.014 0.000 0.767 67 L CB -1.041 41.023 42.059 0.008 0.000 0.890 67 L HN 0.520 nan 8.230 nan 0.000 0.434 68 T N -0.888 113.633 114.554 -0.055 0.000 2.708 68 T HA -0.245 4.105 4.350 0.000 0.000 0.266 68 T C 1.927 176.576 174.700 -0.085 0.000 1.037 68 T CA 1.414 63.478 62.100 -0.061 0.000 1.146 68 T CB -0.471 68.358 68.868 -0.064 0.000 0.865 68 T HN 0.348 nan 8.240 nan 0.000 0.435 69 R N 0.768 121.181 120.500 -0.146 0.000 2.294 69 R HA -0.167 4.173 4.340 0.000 0.000 0.250 69 R C 1.346 177.595 176.300 -0.084 0.000 1.181 69 R CA 1.663 57.672 56.100 -0.153 0.000 1.016 69 R CB -0.232 29.913 30.300 -0.259 0.000 0.869 69 R HN 0.378 nan 8.270 nan 0.000 0.476 70 T N -0.829 113.688 114.554 -0.062 0.000 2.987 70 T HA 0.105 4.455 4.350 0.000 0.000 0.248 70 T C 1.322 176.005 174.700 -0.029 0.000 0.997 70 T CA -0.242 61.836 62.100 -0.037 0.000 1.013 70 T CB 0.146 68.999 68.868 -0.024 0.000 1.077 70 T HN 0.024 nan 8.240 nan 0.000 0.483 71 L N 1.400 122.605 121.223 -0.030 0.000 2.187 71 L HA -0.059 4.281 4.340 0.000 0.000 0.213 71 L C 1.968 178.822 176.870 -0.025 0.000 1.100 71 L CA 1.071 55.898 54.840 -0.022 0.000 0.765 71 L CB -0.518 41.529 42.059 -0.020 0.000 0.904 71 L HN 0.242 nan 8.230 nan 0.000 0.437 72 I N -0.555 119.995 120.570 -0.033 0.000 2.086 72 I HA -0.240 3.930 4.170 0.000 0.000 0.233 72 I C 2.717 178.816 176.117 -0.030 0.000 1.060 72 I CA 1.525 62.805 61.300 -0.033 0.000 1.326 72 I CB -1.766 36.210 38.000 -0.041 0.000 1.067 72 I HN 0.211 nan 8.210 nan 0.000 0.398 73 A N 1.335 124.137 122.820 -0.030 0.000 1.954 73 A HA -0.285 4.035 4.320 0.000 0.000 0.222 73 A C 2.076 179.645 177.584 -0.026 0.000 1.199 73 A CA 2.414 54.436 52.037 -0.026 0.000 0.657 73 A CB -0.971 18.015 19.000 -0.022 0.000 0.823 73 A HN 0.587 nan 8.150 nan 0.000 0.463 74 N N -0.380 118.306 118.700 -0.025 0.000 2.250 74 N HA -0.005 4.735 4.740 0.000 0.000 0.181 74 N C 1.919 177.409 175.510 -0.033 0.000 1.017 74 N CA 1.227 54.262 53.050 -0.026 0.000 0.866 74 N CB -0.376 38.099 38.487 -0.019 0.000 0.985 74 N HN 0.513 nan 8.380 nan 0.000 0.429 75 A N 0.933 123.735 122.820 -0.030 0.000 1.969 75 A HA -0.023 4.297 4.320 0.000 0.000 0.218 75 A C 2.477 180.039 177.584 -0.038 0.000 1.169 75 A CA 0.867 52.885 52.037 -0.033 0.000 0.635 75 A CB -0.483 18.501 19.000 -0.027 0.000 0.810 75 A HN 0.054 nan 8.150 nan 0.000 0.445 76 V N 0.241 120.134 119.914 -0.035 0.000 2.232 76 V HA -0.218 3.902 4.120 0.000 0.000 0.239 76 V C 2.197 178.264 176.094 -0.045 0.000 1.040 76 V CA 2.224 64.503 62.300 -0.036 0.000 0.996 76 V CB -0.617 31.189 31.823 -0.029 0.000 0.638 76 V HN 0.549 nan 8.190 nan 0.000 0.453 77 K N 0.578 120.951 120.400 -0.044 0.000 2.519 77 K HA -0.069 4.251 4.320 0.000 0.000 0.196 77 K C 1.863 178.412 176.600 -0.084 0.000 1.041 77 K CA 0.951 57.206 56.287 -0.054 0.000 0.954 77 K CB -0.485 31.991 32.500 -0.040 0.000 0.774 77 K HN 0.578 nan 8.250 nan 0.000 0.480 78 G N 0.897 109.647 108.800 -0.084 0.000 2.511 78 G HA2 -0.140 3.820 3.960 0.000 0.000 0.217 78 G HA3 -0.140 3.820 3.960 0.000 0.000 0.217 78 G C 1.457 176.268 174.900 -0.148 0.000 1.133 78 G CA 0.782 45.815 45.100 -0.111 0.000 0.792 78 G HN 0.287 nan 8.290 nan 0.000 0.539 79 V N -1.273 118.573 119.914 -0.114 0.000 3.565 79 V HA 0.221 4.341 4.120 0.000 0.000 0.260 79 V C 1.592 177.618 176.094 -0.113 0.000 1.231 79 V CA 1.002 63.236 62.300 -0.109 0.000 1.100 79 V CB 0.179 31.963 31.823 -0.065 0.000 0.807 79 V HN 0.284 nan 8.190 nan 0.000 0.454 80 S N 0.910 116.548 115.700 -0.104 0.000 2.945 80 S HA 0.344 4.814 4.470 0.000 0.000 0.227 80 S C 0.089 174.621 174.600 -0.114 0.000 1.353 80 S CA -0.203 57.949 58.200 -0.079 0.000 1.236 80 S CB -1.232 61.939 63.200 -0.048 0.000 1.069 80 S HN 0.725 nan 8.310 nan 0.000 0.509 81 E N -0.031 120.035 120.200 -0.223 0.000 3.301 81 E HA -0.159 4.191 4.350 0.000 0.000 0.171 81 E C 0.310 176.702 176.600 -0.348 0.000 2.011 81 E CA 0.513 56.656 56.400 -0.428 0.000 0.763 81 E CB -1.380 28.301 29.700 -0.031 0.000 1.050 81 E HN 0.789 nan 8.360 nan 0.000 0.342 82 G N 1.640 110.146 108.800 -0.489 0.000 4.716 82 G HA2 0.333 4.293 3.960 0.000 0.000 0.282 82 G HA3 0.333 4.293 3.960 0.000 0.000 0.282 82 G C 0.353 175.166 174.900 -0.144 0.000 1.173 82 G CA -0.488 44.483 45.100 -0.215 0.000 0.913 82 G HN 0.345 nan 8.290 nan 0.000 0.566 83 Y N 1.111 121.415 120.300 0.006 0.000 2.122 83 Y HA 0.211 4.761 4.550 -0.000 0.000 0.249 83 Y C 1.908 177.812 175.900 0.006 0.000 1.070 83 Y CA 0.711 58.816 58.100 0.009 0.000 1.059 83 Y CB -1.213 37.255 38.460 0.014 0.000 0.988 83 Y HN 0.381 nan 8.280 nan 0.000 0.480 84 S N -0.355 115.500 115.700 0.259 0.000 3.740 84 S HA -0.209 4.261 4.470 0.000 0.000 0.637 84 S C -0.384 174.248 174.600 0.053 0.000 2.126 84 S CA 0.434 58.705 58.200 0.118 0.000 2.309 84 S CB -0.893 62.358 63.200 0.085 0.000 0.330 84 S HN 0.982 nan 8.310 nan 0.000 1.786 85 K N 0.358 120.765 120.400 0.011 0.000 7.323 85 K HA -0.200 4.120 4.320 0.000 0.000 0.689 85 K C -0.731 175.823 176.600 -0.077 0.000 2.565 85 K CA 1.771 58.027 56.287 -0.051 0.000 1.883 85 K CB -0.878 31.573 32.500 -0.081 0.000 1.982 85 K HN 0.977 nan 8.250 nan 0.000 0.295 86 E N 5.374 125.509 120.200 -0.108 0.000 2.392 86 E HA 0.576 4.926 4.350 0.000 0.000 0.269 86 E C -0.853 175.663 176.600 -0.139 0.000 0.924 86 E CA -0.931 55.407 56.400 -0.104 0.000 0.784 86 E CB 1.271 30.939 29.700 -0.054 0.000 1.292 86 E HN 0.443 nan 8.360 nan 0.000 0.447 87 L N 1.891 123.052 121.223 -0.103 0.000 2.333 87 L HA 0.356 4.696 4.340 0.000 0.000 0.280 87 L C -0.291 176.589 176.870 0.016 0.000 1.004 87 L CA -1.179 53.631 54.840 -0.050 0.000 0.820 87 L CB 1.463 43.485 42.059 -0.061 0.000 1.247 87 L HN 0.375 nan 8.230 nan 0.000 0.416 88 L N 4.676 125.944 121.223 0.075 0.000 2.331 88 L HA 0.337 4.677 4.340 0.000 0.000 0.278 88 L C -0.044 176.909 176.870 0.137 0.000 1.106 88 L CA -0.195 54.691 54.840 0.076 0.000 0.824 88 L CB 1.278 43.371 42.059 0.056 0.000 1.142 88 L HN 0.499 nan 8.230 nan 0.000 0.443 89 I N 2.484 123.115 120.570 0.101 0.000 2.354 89 I HA 0.422 4.592 4.170 0.000 0.000 0.286 89 I C -0.060 176.120 176.117 0.105 0.000 1.007 89 I CA -0.425 60.959 61.300 0.139 0.000 1.167 89 I CB 0.896 38.966 38.000 0.118 0.000 1.320 89 I HN 0.294 nan 8.210 nan 0.000 0.458 90 K N 4.799 125.273 120.400 0.123 0.000 2.399 90 K HA 0.950 5.270 4.320 0.000 0.000 0.247 90 K C 0.525 177.036 176.600 -0.149 0.000 1.036 90 K CA -0.198 56.092 56.287 0.007 0.000 0.977 90 K CB 0.442 32.938 32.500 -0.006 0.000 1.272 90 K HN 1.042 nan 8.250 nan 0.000 0.501 91 G N -1.015 107.622 108.800 -0.272 0.000 2.250 91 G HA2 -0.059 3.901 3.960 0.000 0.000 0.196 91 G HA3 -0.059 3.901 3.960 0.000 0.000 0.196 91 G C 0.026 174.676 174.900 -0.416 0.000 1.308 91 G CA -0.276 44.468 45.100 -0.593 0.000 1.207 91 G HN 0.405 nan 8.290 nan 0.000 0.505 92 I N 0.248 120.530 120.570 -0.480 0.000 4.761 92 I HA 0.463 4.633 4.170 0.000 0.000 0.247 92 I C 2.088 178.254 176.117 0.081 0.000 0.760 92 I CA 0.131 61.350 61.300 -0.135 0.000 2.578 92 I CB 0.043 37.991 38.000 -0.087 0.000 1.478 92 I HN 0.707 nan 8.210 nan 0.000 0.507 93 G N 1.395 110.336 108.800 0.235 0.000 3.180 93 G HA2 0.181 4.141 3.960 0.000 0.000 0.252 93 G HA3 0.181 4.141 3.960 0.000 0.000 0.252 93 G C -0.950 174.149 174.900 0.331 0.000 0.871 93 G CA 0.293 45.529 45.100 0.226 0.000 1.979 93 G HN 0.121 nan 8.290 nan 0.000 0.624 94 Y N 0.160 120.445 120.300 -0.025 0.000 2.485 94 Y HA 0.739 5.289 4.550 -0.000 0.000 0.345 94 Y C 0.627 176.516 175.900 -0.018 0.000 0.998 94 Y CA -1.770 56.316 58.100 -0.024 0.000 1.059 94 Y CB 1.994 40.440 38.460 -0.024 0.000 1.234 94 Y HN 0.590 nan 8.280 nan 0.000 0.461 95 R N 0.420 120.985 120.500 0.109 0.000 3.429 95 R HA 0.758 5.098 4.340 0.000 0.000 0.277 95 R C -2.204 174.101 176.300 0.010 0.000 0.978 95 R CA -0.968 55.165 56.100 0.056 0.000 0.891 95 R CB 0.247 30.572 30.300 0.041 0.000 1.299 95 R HN 0.744 nan 8.270 nan 0.000 0.541 96 A N 1.395 124.215 122.820 -0.000 0.000 2.340 96 A HA 0.745 5.065 4.320 0.000 0.000 0.331 96 A C -0.334 177.242 177.584 -0.012 0.000 1.140 96 A CA -0.855 51.171 52.037 -0.019 0.000 0.801 96 A CB 1.544 20.520 19.000 -0.040 0.000 1.234 96 A HN 0.719 nan 8.150 nan 0.000 0.469 97 R N 2.730 123.224 120.500 -0.010 0.000 2.718 97 R HA 0.196 4.536 4.340 0.000 0.000 0.307 97 R C -0.952 175.354 176.300 0.009 0.000 1.244 97 R CA -0.634 55.465 56.100 -0.002 0.000 1.348 97 R CB -0.071 30.225 30.300 -0.006 0.000 1.304 97 R HN 0.749 nan 8.270 nan 0.000 0.663 98 L N 2.021 123.257 121.223 0.022 0.000 3.409 98 L HA -0.157 4.183 4.340 0.000 0.000 0.366 98 L C -1.128 175.766 176.870 0.040 0.000 0.947 98 L CA 1.180 56.051 54.840 0.051 0.000 0.866 98 L CB 0.191 42.289 42.059 0.064 0.000 1.397 98 L HN 0.091 nan 8.230 nan 0.000 0.622 99 V N 7.596 127.534 119.914 0.041 0.000 2.259 99 V HA 0.723 4.843 4.120 0.000 0.000 0.267 99 V C 0.946 177.056 176.094 0.027 0.000 1.051 99 V CA 0.470 62.784 62.300 0.024 0.000 0.830 99 V CB -0.043 31.788 31.823 0.013 0.000 1.080 99 V HN 1.286 nan 8.190 nan 0.000 0.467 100 G N 5.347 114.160 108.800 0.021 0.000 2.496 100 G HA2 -0.236 3.724 3.960 0.000 0.000 0.243 100 G HA3 -0.236 3.724 3.960 0.000 0.000 0.243 100 G C 0.597 175.507 174.900 0.017 0.000 1.176 100 G CA 0.218 45.326 45.100 0.014 0.000 0.940 100 G HN 0.516 nan 8.290 nan 0.000 0.573 101 R N 1.086 121.587 120.500 0.002 0.000 2.310 101 R HA 0.481 4.821 4.340 0.000 0.000 0.202 101 R C 1.172 177.462 176.300 -0.017 0.000 0.933 101 R CA 0.770 56.858 56.100 -0.020 0.000 1.054 101 R CB -0.110 30.163 30.300 -0.046 0.000 0.985 101 R HN 0.816 nan 8.270 nan 0.000 0.489 102 A N 0.866 123.708 122.820 0.036 0.000 2.294 102 A HA 0.437 4.757 4.320 0.000 0.000 0.330 102 A C -1.006 176.694 177.584 0.194 0.000 1.133 102 A CA -0.617 51.481 52.037 0.102 0.000 0.836 102 A CB 0.949 19.989 19.000 0.066 0.000 1.190 102 A HN 0.156 nan 8.150 nan 0.000 0.492 103 L N 1.056 122.474 121.223 0.325 0.000 2.272 103 L HA 0.465 4.805 4.340 0.000 0.000 0.289 103 L C 0.031 176.946 176.870 0.074 0.000 1.032 103 L CA -0.011 54.944 54.840 0.192 0.000 0.810 103 L CB 1.084 43.182 42.059 0.066 0.000 1.205 103 L HN 0.754 nan 8.230 nan 0.000 0.422 104 E N 6.457 126.677 120.200 0.032 0.000 2.166 104 E HA 0.493 4.843 4.350 0.000 0.000 0.275 104 E C -1.771 174.817 176.600 -0.020 0.000 0.941 104 E CA -0.679 55.723 56.400 0.004 0.000 0.784 104 E CB 1.442 31.140 29.700 -0.003 0.000 1.115 104 E HN 0.767 nan 8.360 nan 0.000 0.399 105 L N 1.373 122.579 121.223 -0.028 0.000 2.401 105 L HA 0.685 5.025 4.340 0.000 0.000 0.266 105 L C -0.644 176.185 176.870 -0.067 0.000 0.991 105 L CA -0.810 54.004 54.840 -0.044 0.000 0.818 105 L CB 2.170 44.205 42.059 -0.040 0.000 1.321 105 L HN 0.429 nan 8.230 nan 0.000 0.413 106 T N 0.298 114.792 114.554 -0.100 0.000 2.770 106 T HA 0.635 4.985 4.350 0.000 0.000 0.283 106 T C -0.055 174.430 174.700 -0.358 0.000 0.988 106 T CA -0.285 61.719 62.100 -0.160 0.000 0.957 106 T CB 1.352 70.149 68.868 -0.118 0.000 0.930 106 T HN 1.149 nan 8.240 nan 0.000 0.443 107 V N 0.033 119.623 119.914 -0.540 0.000 2.786 107 V HA 0.763 4.883 4.120 0.000 0.000 0.326 107 V C 0.894 176.344 176.094 -1.074 0.000 1.185 107 V CA -0.043 61.501 62.300 -1.261 0.000 1.355 107 V CB -0.347 31.020 31.823 -0.759 0.000 1.275 107 V HN 1.473 nan 8.190 nan 0.000 0.611 108 G N 1.526 109.908 108.800 -0.696 0.000 3.922 108 G HA2 -0.244 3.716 3.960 0.000 0.000 0.208 108 G HA3 -0.244 3.716 3.960 0.000 0.000 0.208 108 G C -0.126 174.620 174.900 -0.256 0.000 1.491 108 G CA 0.059 44.907 45.100 -0.420 0.000 1.017 108 G HN 0.774 nan 8.290 nan 0.000 0.603 109 F N 3.280 123.192 119.950 -0.063 0.000 2.537 109 F HA 0.268 4.795 4.527 -0.000 0.000 0.402 109 F C 1.886 177.692 175.800 0.010 0.000 1.005 109 F CA 0.500 58.494 58.000 -0.010 0.000 1.203 109 F CB 0.183 39.182 39.000 -0.000 0.000 0.955 109 F HN 0.409 nan 8.300 nan 0.000 0.547 110 S N 1.805 117.649 115.700 0.240 0.000 3.361 110 S HA 0.099 4.569 4.470 0.000 0.000 0.246 110 S C -0.351 174.393 174.600 0.240 0.000 1.237 110 S CA 0.027 58.326 58.200 0.164 0.000 1.240 110 S CB -1.159 62.112 63.200 0.119 0.000 1.154 110 S HN 0.762 nan 8.310 nan 0.000 0.461 111 H N 0.522 119.641 119.070 0.082 0.000 3.629 111 H HA 0.265 4.821 4.556 0.000 0.000 0.402 111 H C -2.931 172.433 175.328 0.060 0.000 1.713 111 H CA -0.845 55.235 56.048 0.052 0.000 1.641 111 H CB 0.881 30.663 29.762 0.033 0.000 2.619 111 H HN 0.113 nan 8.280 nan 0.000 0.346 112 P HA 0.068 nan 4.420 nan 0.000 0.269 112 P C -0.560 176.649 177.300 -0.151 0.000 1.211 112 P CA -0.203 62.800 63.100 -0.162 0.000 0.781 112 P CB 1.226 32.826 31.700 -0.168 0.000 0.877 113 V N 2.076 121.963 119.914 -0.045 0.000 2.483 113 V HA 0.363 4.483 4.120 0.000 0.000 0.295 113 V C 0.536 176.626 176.094 -0.007 0.000 1.035 113 V CA -0.714 61.585 62.300 -0.003 0.000 0.896 113 V CB 1.595 33.449 31.823 0.051 0.000 0.986 113 V HN 0.484 nan 8.190 nan 0.000 0.447 114 V N 2.323 122.243 119.914 0.010 0.000 2.540 114 V HA 0.770 4.890 4.120 0.000 0.000 0.302 114 V C -0.558 175.572 176.094 0.061 0.000 1.035 114 V CA -0.626 61.692 62.300 0.030 0.000 0.873 114 V CB 1.703 33.539 31.823 0.021 0.000 0.992 114 V HN 0.512 nan 8.190 nan 0.000 0.428 115 V N 4.381 124.359 119.914 0.106 0.000 2.320 115 V HA 0.345 4.465 4.120 0.000 0.000 0.268 115 V C 0.308 176.556 176.094 0.256 0.000 1.021 115 V CA -0.297 62.099 62.300 0.161 0.000 0.813 115 V CB 0.897 32.810 31.823 0.150 0.000 1.054 115 V HN 1.075 nan 8.190 nan 0.000 0.444 116 E N 6.802 127.079 120.200 0.129 0.000 2.376 116 E HA 0.161 4.511 4.350 0.000 0.000 0.266 116 E C -2.242 174.353 176.600 -0.008 0.000 1.009 116 E CA -1.006 55.423 56.400 0.049 0.000 0.902 116 E CB 1.471 31.178 29.700 0.012 0.000 0.972 116 E HN 0.400 nan 8.360 nan 0.000 0.439 117 P HA 0.296 nan 4.420 nan 0.000 0.284 117 P C -2.532 174.637 177.300 -0.219 0.000 1.253 117 P CA -1.488 61.346 63.100 -0.443 0.000 0.800 117 P CB 0.947 31.988 31.700 -1.099 0.000 0.961 118 P HA 0.179 nan 4.420 nan 0.000 0.276 118 P C -0.168 177.084 177.300 -0.081 0.000 1.244 118 P CA -0.354 62.701 63.100 -0.074 0.000 0.801 118 P CB 0.787 32.470 31.700 -0.028 0.000 1.006 119 E N 0.726 120.894 120.200 -0.054 0.000 2.757 119 E HA 0.160 4.510 4.350 0.000 0.000 0.238 119 E C 0.892 177.473 176.600 -0.032 0.000 1.057 119 E CA 1.034 57.408 56.400 -0.044 0.000 0.952 119 E CB -1.205 28.478 29.700 -0.029 0.000 0.934 119 E HN 0.789 nan 8.360 nan 0.000 0.518 120 G N 4.114 112.893 108.800 -0.034 0.000 2.154 120 G HA2 -0.177 3.783 3.960 0.000 0.000 0.186 120 G HA3 -0.177 3.783 3.960 0.000 0.000 0.186 120 G C -0.037 174.860 174.900 -0.004 0.000 1.000 120 G CA -0.113 44.980 45.100 -0.011 0.000 0.664 120 G HN 0.516 nan 8.290 nan 0.000 0.513 121 I N 0.925 121.465 120.570 -0.050 0.000 2.569 121 I HA 0.526 4.696 4.170 0.000 0.000 0.290 121 I C -0.418 175.589 176.117 -0.183 0.000 1.088 121 I CA -0.777 60.485 61.300 -0.063 0.000 1.047 121 I CB 2.546 40.508 38.000 -0.063 0.000 1.237 121 I HN 0.007 nan 8.210 nan 0.000 0.421 122 T N 4.950 119.442 114.554 -0.103 0.000 2.863 122 T HA 0.565 4.915 4.350 0.000 0.000 0.285 122 T C -0.873 173.854 174.700 0.045 0.000 1.009 122 T CA -0.411 61.620 62.100 -0.115 0.000 0.989 122 T CB 1.298 70.135 68.868 -0.051 0.000 1.004 122 T HN 0.070 nan 8.240 nan 0.000 0.455 123 F N 2.588 122.521 119.950 -0.028 0.000 2.411 123 F HA 0.377 4.904 4.527 0.000 0.000 0.352 123 F C 0.703 176.480 175.800 -0.038 0.000 1.123 123 F CA -1.697 56.286 58.000 -0.029 0.000 1.044 123 F CB 1.176 40.166 39.000 -0.017 0.000 1.135 123 F HN 0.387 nan 8.300 nan 0.000 0.461 124 E N 3.645 123.930 120.200 0.141 0.000 2.152 124 E HA 0.271 4.621 4.350 0.000 0.000 0.285 124 E C -0.186 176.414 176.600 -0.000 0.000 1.043 124 E CA -0.146 56.273 56.400 0.032 0.000 0.839 124 E CB 1.961 31.656 29.700 -0.009 0.000 1.069 124 E HN 0.296 nan 8.360 nan 0.000 0.399 125 V N 5.050 124.967 119.914 0.004 0.000 2.759 125 V HA 0.071 4.191 4.120 0.000 0.000 0.342 125 V C -1.280 174.809 176.094 -0.009 0.000 1.228 125 V CA -0.851 61.444 62.300 -0.007 0.000 1.302 125 V CB 0.243 32.069 31.823 0.005 0.000 1.496 125 V HN 0.486 nan 8.190 nan 0.000 0.628 126 P HA -0.094 nan 4.420 nan 0.000 0.205 126 P C 0.671 177.965 177.300 -0.010 0.000 1.193 126 P CA 1.256 64.349 63.100 -0.012 0.000 0.929 126 P CB 0.412 32.103 31.700 -0.016 0.000 0.772 127 E N -0.592 119.601 120.200 -0.011 0.000 2.435 127 E HA 0.035 4.385 4.350 0.000 0.000 0.254 127 E C -1.352 175.245 176.600 -0.005 0.000 1.289 127 E CA -1.154 55.241 56.400 -0.008 0.000 0.983 127 E CB -0.469 29.226 29.700 -0.008 0.000 1.010 127 E HN 0.258 nan 8.360 nan 0.000 0.509 128 P HA -0.025 nan 4.420 nan 0.000 0.224 128 P C 0.931 178.236 177.300 0.008 0.000 1.159 128 P CA 1.290 64.392 63.100 0.003 0.000 0.824 128 P CB 0.257 31.961 31.700 0.007 0.000 0.833 129 T N -3.999 110.561 114.554 0.010 0.000 3.060 129 T HA 0.250 4.600 4.350 0.000 0.000 0.249 129 T C 1.017 175.725 174.700 0.013 0.000 1.079 129 T CA -0.231 61.882 62.100 0.021 0.000 1.013 129 T CB 0.082 68.960 68.868 0.017 0.000 0.975 129 T HN -0.039 nan 8.240 nan 0.000 0.518 130 R N 0.293 120.791 120.500 -0.003 0.000 2.787 130 R HA 0.785 5.125 4.340 0.000 0.000 0.271 130 R C -1.571 174.709 176.300 -0.033 0.000 0.993 130 R CA -0.835 55.258 56.100 -0.013 0.000 0.993 130 R CB 2.369 32.661 30.300 -0.014 0.000 1.155 130 R HN 0.066 nan 8.270 nan 0.000 0.486 131 V N 2.611 122.494 119.914 -0.052 0.000 2.697 131 V HA 0.248 4.368 4.120 0.000 0.000 0.296 131 V C -0.949 175.090 176.094 -0.091 0.000 1.140 131 V CA -0.935 61.312 62.300 -0.088 0.000 0.921 131 V CB 1.983 33.714 31.823 -0.152 0.000 1.036 131 V HN 0.804 nan 8.190 nan 0.000 0.438 132 R N 3.646 124.107 120.500 -0.065 0.000 2.604 132 R HA 0.908 5.248 4.340 0.000 0.000 0.287 132 R C -1.188 175.105 176.300 -0.011 0.000 0.970 132 R CA -0.796 55.274 56.100 -0.050 0.000 0.946 132 R CB 1.906 32.185 30.300 -0.035 0.000 1.127 132 R HN 0.302 nan 8.270 nan 0.000 0.473 133 V N 1.800 121.725 119.914 0.019 0.000 2.481 133 V HA 0.324 4.444 4.120 0.000 0.000 0.286 133 V C -0.285 175.879 176.094 0.116 0.000 1.042 133 V CA -0.629 61.746 62.300 0.125 0.000 0.928 133 V CB 1.698 33.619 31.823 0.163 0.000 0.986 133 V HN 0.876 nan 8.190 nan 0.000 0.462 134 S N 2.963 118.736 115.700 0.122 0.000 2.474 134 S HA 0.803 5.273 4.470 0.000 0.000 0.321 134 S C 0.243 174.982 174.600 0.231 0.000 1.080 134 S CA -0.483 57.790 58.200 0.122 0.000 1.106 134 S CB 1.460 64.569 63.200 -0.152 0.000 0.984 134 S HN 1.140 nan 8.310 nan 0.000 0.464 135 G N 1.112 110.117 108.800 0.341 0.000 2.706 135 G HA2 0.568 4.528 3.960 0.000 0.000 0.297 135 G HA3 0.568 4.528 3.960 0.000 0.000 0.297 135 G C -0.160 174.792 174.900 0.085 0.000 1.403 135 G CA -0.735 44.477 45.100 0.186 0.000 0.954 135 G HN 0.536 nan 8.290 nan 0.000 0.500 136 I N 0.528 121.104 120.570 0.009 0.000 3.251 136 I HA 0.082 4.252 4.170 0.000 0.000 0.277 136 I C 1.560 177.633 176.117 -0.074 0.000 1.268 136 I CA 0.316 61.557 61.300 -0.098 0.000 1.449 136 I CB -0.086 37.877 38.000 -0.062 0.000 1.083 136 I HN 0.475 nan 8.210 nan 0.000 0.464 137 D N 0.467 120.851 120.400 -0.027 0.000 2.359 137 D HA 0.096 4.736 4.640 0.000 0.000 0.284 137 D C 1.524 177.816 176.300 -0.013 0.000 1.176 137 D CA 0.469 54.459 54.000 -0.017 0.000 1.011 137 D CB 0.832 41.632 40.800 0.000 0.000 1.010 137 D HN 0.017 nan 8.370 nan 0.000 0.333 138 K N -1.786 118.617 120.400 0.006 0.000 2.619 138 K HA -0.130 4.190 4.320 0.000 0.000 0.218 138 K C 1.344 177.958 176.600 0.022 0.000 2.664 138 K CA 0.187 56.482 56.287 0.013 0.000 1.426 138 K CB -0.907 31.595 32.500 0.005 0.000 2.917 138 K HN -0.006 nan 8.250 nan 0.000 0.403 139 Q N 2.114 121.924 119.800 0.018 0.000 2.297 139 Q HA -0.025 4.315 4.340 0.000 0.000 0.208 139 Q C 1.150 177.167 176.000 0.027 0.000 0.981 139 Q CA 1.872 57.688 55.803 0.022 0.000 0.876 139 Q CB 0.149 28.896 28.738 0.015 0.000 0.921 139 Q HN 0.340 nan 8.270 nan 0.000 0.446 140 K N -1.180 119.236 120.400 0.027 0.000 2.020 140 K HA -0.007 4.313 4.320 0.000 0.000 0.206 140 K C 1.988 178.617 176.600 0.048 0.000 1.038 140 K CA 1.217 57.524 56.287 0.034 0.000 0.947 140 K CB -0.186 32.331 32.500 0.029 0.000 0.744 140 K HN 0.046 nan 8.250 nan 0.000 0.442 141 V N 1.267 121.213 119.914 0.052 0.000 2.231 141 V HA -0.259 3.861 4.120 0.000 0.000 0.248 141 V C 2.409 178.533 176.094 0.050 0.000 1.054 141 V CA 2.304 64.641 62.300 0.062 0.000 1.015 141 V CB -1.524 30.338 31.823 0.064 0.000 0.638 141 V HN 0.579 nan 8.190 nan 0.000 0.444 142 G N -1.155 107.672 108.800 0.045 0.000 2.550 142 G HA2 -0.303 3.657 3.960 0.000 0.000 0.222 142 G HA3 -0.303 3.657 3.960 0.000 0.000 0.222 142 G C 1.533 176.477 174.900 0.073 0.000 1.113 142 G CA 1.103 46.236 45.100 0.056 0.000 0.748 142 G HN 0.538 nan 8.290 nan 0.000 0.585 143 Q N -0.205 119.633 119.800 0.064 0.000 1.946 143 Q HA -0.022 4.318 4.340 0.000 0.000 0.199 143 Q C 2.995 179.040 176.000 0.075 0.000 0.979 143 Q CA 1.349 57.192 55.803 0.067 0.000 0.834 143 Q CB -0.760 28.010 28.738 0.054 0.000 0.899 143 Q HN 0.357 nan 8.270 nan 0.000 0.431 144 V N 1.760 121.719 119.914 0.075 0.000 2.794 144 V HA -0.273 3.847 4.120 0.000 0.000 0.260 144 V C 2.285 178.424 176.094 0.076 0.000 1.103 144 V CA 1.465 63.821 62.300 0.093 0.000 1.125 144 V CB -1.275 30.625 31.823 0.127 0.000 0.702 144 V HN 0.324 nan 8.190 nan 0.000 0.494 145 A N 0.504 123.352 122.820 0.047 0.000 1.835 145 A HA -0.119 4.201 4.320 0.000 0.000 0.215 145 A C 2.477 180.091 177.584 0.049 0.000 1.199 145 A CA 2.222 54.245 52.037 -0.023 0.000 0.615 145 A CB -0.950 17.983 19.000 -0.111 0.000 0.838 145 A HN 0.564 nan 8.150 nan 0.000 0.444 146 A N 0.001 122.916 122.820 0.159 0.000 1.855 146 A HA -0.210 4.110 4.320 0.000 0.000 0.215 146 A C 1.854 179.515 177.584 0.128 0.000 1.191 146 A CA 1.672 53.846 52.037 0.229 0.000 0.613 146 A CB -1.126 17.995 19.000 0.203 0.000 0.829 146 A HN 0.722 nan 8.150 nan 0.000 0.442 147 N N -0.167 118.589 118.700 0.095 0.000 2.111 147 N HA -0.228 4.512 4.740 0.000 0.000 0.197 147 N C 1.536 177.088 175.510 0.069 0.000 1.011 147 N CA 1.684 54.779 53.050 0.075 0.000 0.880 147 N CB -0.341 38.191 38.487 0.075 0.000 1.031 147 N HN 0.399 nan 8.380 nan 0.000 0.444 148 I N 0.898 121.506 120.570 0.062 0.000 2.193 148 I HA -0.155 4.015 4.170 0.000 0.000 0.240 148 I C 2.468 178.615 176.117 0.051 0.000 1.084 148 I CA 0.988 62.306 61.300 0.031 0.000 1.365 148 I CB -1.221 36.757 38.000 -0.037 0.000 1.064 148 I HN 0.152 nan 8.210 nan 0.000 0.410 149 R N 1.435 121.987 120.500 0.087 0.000 2.133 149 R HA -0.216 4.124 4.340 0.000 0.000 0.247 149 R C 2.292 178.638 176.300 0.075 0.000 1.151 149 R CA 1.887 58.057 56.100 0.117 0.000 0.971 149 R CB -0.187 30.267 30.300 0.258 0.000 0.866 149 R HN 0.343 nan 8.270 nan 0.000 0.447 150 A N 1.551 124.413 122.820 0.071 0.000 1.908 150 A HA -0.180 4.140 4.320 0.000 0.000 0.218 150 A C 2.014 179.639 177.584 0.068 0.000 1.181 150 A CA 1.637 53.706 52.037 0.054 0.000 0.627 150 A CB -0.534 18.495 19.000 0.048 0.000 0.818 150 A HN 0.360 nan 8.150 nan 0.000 0.445 151 I N -1.309 119.309 120.570 0.080 0.000 2.161 151 I HA -0.239 3.931 4.170 0.000 0.000 0.246 151 I C 1.485 177.726 176.117 0.206 0.000 1.048 151 I CA 1.798 63.173 61.300 0.124 0.000 1.314 151 I CB -1.023 37.045 38.000 0.113 0.000 1.014 151 I HN 0.264 nan 8.210 nan 0.000 0.418 152 R N 0.665 121.245 120.500 0.134 0.000 2.674 152 R HA 0.240 4.580 4.340 0.000 0.000 0.270 152 R C -0.212 176.096 176.300 0.014 0.000 1.492 152 R CA -0.470 55.688 56.100 0.098 0.000 1.624 152 R CB 0.251 30.594 30.300 0.073 0.000 1.307 152 R HN 0.092 nan 8.270 nan 0.000 0.683 153 K N 2.627 123.028 120.400 0.003 0.000 2.530 153 K HA -0.021 4.299 4.320 0.000 0.000 0.280 153 K C -1.574 174.942 176.600 -0.140 0.000 1.004 153 K CA -0.592 55.654 56.287 -0.069 0.000 1.071 153 K CB 0.602 33.078 32.500 -0.040 0.000 0.876 153 K HN 0.153 nan 8.250 nan 0.000 0.487 154 P HA -0.081 nan 4.420 nan 0.000 0.239 154 P C -0.141 177.015 177.300 -0.241 0.000 1.302 154 P CA 0.323 63.113 63.100 -0.516 0.000 0.676 154 P CB -0.099 30.939 31.700 -1.104 0.000 1.093 155 S N -1.759 113.831 115.700 -0.184 0.000 2.916 155 S HA -0.272 4.198 4.470 0.000 0.000 0.306 155 S C 1.030 175.594 174.600 -0.061 0.000 1.312 155 S CA 1.072 59.231 58.200 -0.068 0.000 1.131 155 S CB -2.417 60.716 63.200 -0.113 0.000 1.312 155 S HN 0.888 nan 8.310 nan 0.000 0.734 156 A N 0.327 123.150 122.820 0.006 0.000 3.052 156 A HA 0.343 4.663 4.320 0.000 0.000 0.285 156 A C 0.705 178.359 177.584 0.116 0.000 1.928 156 A CA 0.362 52.442 52.037 0.071 0.000 1.453 156 A CB -1.321 17.761 19.000 0.136 0.000 0.970 156 A HN 0.617 nan 8.150 nan 0.000 0.603 157 Y N -0.312 119.927 120.300 -0.102 0.000 4.413 157 Y HA -0.410 4.140 4.550 -0.000 0.000 0.205 157 Y C 1.410 177.035 175.900 -0.458 0.000 1.045 157 Y CA 2.539 60.468 58.100 -0.285 0.000 1.663 157 Y CB -1.817 36.397 38.460 -0.409 0.000 1.552 157 Y HN 1.010 nan 8.280 nan 0.000 0.600 158 H N -5.805 113.340 119.070 0.124 0.000 4.568 158 H HA 0.204 4.761 4.556 0.000 0.000 0.103 158 H C 0.854 176.234 175.328 0.087 0.000 1.293 158 H CA 0.094 56.195 56.048 0.088 0.000 0.973 158 H CB 0.233 30.038 29.762 0.072 0.000 1.117 158 H HN 0.069 nan 8.280 nan 0.000 0.141 159 E N 1.735 122.113 120.200 0.297 0.000 4.236 159 E HA 0.320 4.670 4.350 0.000 0.000 0.249 159 E C -0.931 175.789 176.600 0.200 0.000 0.928 159 E CA -0.319 56.180 56.400 0.164 0.000 1.368 159 E CB 0.611 30.293 29.700 -0.030 0.000 1.964 159 E HN 0.310 nan 8.360 nan 0.000 0.435 160 K N -0.016 120.411 120.400 0.044 0.000 4.532 160 K HA 0.021 4.341 4.320 0.000 0.000 0.567 160 K C -0.015 176.610 176.600 0.041 0.000 1.961 160 K CA 1.088 57.334 56.287 -0.068 0.000 1.415 160 K CB -1.364 30.990 32.500 -0.242 0.000 1.738 160 K HN 0.739 nan 8.250 nan 0.000 0.295 161 G N 1.692 110.529 108.800 0.061 0.000 2.350 161 G HA2 0.259 4.219 3.960 0.000 0.000 0.304 161 G HA3 0.259 4.219 3.960 0.000 0.000 0.304 161 G C -0.838 174.056 174.900 -0.011 0.000 1.421 161 G CA -0.686 44.376 45.100 -0.063 0.000 0.934 161 G HN 0.840 nan 8.290 nan 0.000 0.632 162 I N 0.081 120.620 120.570 -0.050 0.000 2.241 162 I HA 0.553 4.723 4.170 0.000 0.000 0.294 162 I C -0.250 175.886 176.117 0.032 0.000 1.145 162 I CA -0.854 60.476 61.300 0.051 0.000 1.261 162 I CB -0.497 37.546 38.000 0.071 0.000 1.475 162 I HN 0.356 nan 8.210 nan 0.000 0.533 163 Y N 4.435 124.799 120.300 0.106 0.000 2.188 163 Y HA 0.202 4.752 4.550 0.000 0.000 0.360 163 Y C 0.705 176.777 175.900 0.287 0.000 1.324 163 Y CA 0.033 58.219 58.100 0.144 0.000 1.726 163 Y CB -0.136 38.371 38.460 0.079 0.000 1.536 163 Y HN 0.351 nan 8.280 nan 0.000 0.628 164 Y N -1.225 119.189 120.300 0.190 0.000 2.680 164 Y HA 0.468 5.018 4.550 0.000 0.000 0.217 164 Y C 1.438 177.386 175.900 0.079 0.000 1.016 164 Y CA 0.408 58.567 58.100 0.098 0.000 1.430 164 Y CB -0.553 37.949 38.460 0.070 0.000 1.168 164 Y HN 0.500 nan 8.280 nan 0.000 0.486 165 A N -1.266 121.726 122.820 0.287 0.000 2.577 165 A HA 0.385 4.705 4.320 0.000 0.000 0.195 165 A C 1.084 178.736 177.584 0.113 0.000 1.407 165 A CA 0.405 52.526 52.037 0.141 0.000 1.056 165 A CB -1.093 17.974 19.000 0.110 0.000 1.165 165 A HN 0.447 nan 8.150 nan 0.000 0.472 166 G N 0.171 109.056 108.800 0.142 0.000 2.583 166 G HA2 0.434 4.394 3.960 0.000 0.000 0.275 166 G HA3 0.434 4.394 3.960 0.000 0.000 0.275 166 G C -0.161 174.771 174.900 0.053 0.000 1.342 166 G CA -0.148 45.002 45.100 0.083 0.000 1.030 166 G HN 0.395 nan 8.290 nan 0.000 0.520 167 E N 0.265 120.484 120.200 0.032 0.000 2.202 167 E HA 0.329 4.680 4.350 0.000 0.000 0.272 167 E C -2.227 174.383 176.600 0.016 0.000 0.951 167 E CA -1.463 54.944 56.400 0.010 0.000 0.813 167 E CB 1.892 31.595 29.700 0.004 0.000 1.151 167 E HN 0.335 nan 8.360 nan 0.000 0.398 168 P HA 0.133 nan 4.420 nan 0.000 0.295 168 P C 0.008 177.315 177.300 0.011 0.000 1.354 168 P CA -0.267 62.839 63.100 0.010 0.000 0.814 168 P CB 1.023 32.683 31.700 -0.068 0.000 0.935 169 V N 4.833 124.758 119.914 0.017 0.000 4.031 169 V HA 0.134 4.254 4.120 0.000 0.000 0.263 169 V C 1.273 177.372 176.094 0.009 0.000 0.872 169 V CA 0.553 62.856 62.300 0.005 0.000 0.854 169 V CB 0.458 32.277 31.823 -0.007 0.000 1.183 169 V HN 0.729 nan 8.190 nan 0.000 0.390 170 R N -1.345 119.152 120.500 -0.005 0.000 2.873 170 R HA 0.563 4.903 4.340 0.000 0.000 0.093 170 R C -1.157 175.120 176.300 -0.039 0.000 0.634 170 R CA -0.137 55.962 56.100 -0.001 0.000 0.452 170 R CB 0.123 30.435 30.300 0.019 0.000 0.377 170 R HN 0.602 nan 8.270 nan 0.000 0.326 171 L N 2.723 123.942 121.223 -0.008 0.000 1.347 171 L HA -0.088 4.252 4.340 0.000 0.000 0.622 171 L C -1.356 175.591 176.870 0.129 0.000 1.009 171 L CA -0.530 54.316 54.840 0.010 0.000 1.309 171 L CB 0.118 42.092 42.059 -0.141 0.000 2.163 171 L HN 0.403 nan 8.230 nan 0.000 1.060 172 K N 5.553 126.025 120.400 0.120 0.000 2.591 172 K HA 0.087 4.407 4.320 0.000 0.000 0.280 172 K C -1.901 174.792 176.600 0.155 0.000 0.964 172 K CA -0.217 56.138 56.287 0.113 0.000 1.014 172 K CB 0.122 32.660 32.500 0.062 0.000 0.877 172 K HN 0.486 nan 8.250 nan 0.000 0.502 173 P HA 0.046 nan 4.420 nan 0.000 0.191 173 P C 1.197 178.400 177.300 -0.162 0.000 0.969 173 P CA 0.398 63.399 63.100 -0.166 0.000 1.029 173 P CB 0.088 31.686 31.700 -0.169 0.000 0.773 174 G N 1.032 109.784 108.800 -0.081 0.000 2.626 174 G HA2 -0.258 3.702 3.960 0.000 0.000 0.224 174 G HA3 -0.258 3.702 3.960 0.000 0.000 0.224 174 G C 0.861 175.729 174.900 -0.054 0.000 1.095 174 G CA 0.858 45.925 45.100 -0.055 0.000 0.738 174 G HN 0.365 nan 8.290 nan 0.000 0.600 175 K N -0.860 119.512 120.400 -0.047 0.000 2.138 175 K HA 0.523 4.843 4.320 0.000 0.000 0.263 175 K C 0.651 177.222 176.600 -0.047 0.000 0.965 175 K CA 0.049 56.315 56.287 -0.035 0.000 0.868 175 K CB 1.115 33.608 32.500 -0.011 0.000 1.083 175 K HN 0.388 nan 8.250 nan 0.000 0.443 176 A N 2.652 125.449 122.820 -0.039 0.000 3.287 176 A HA 0.029 4.349 4.320 0.000 0.000 0.208 176 A C 0.768 178.322 177.584 -0.049 0.000 0.714 176 A CA 0.505 52.520 52.037 -0.038 0.000 1.993 176 A CB -2.618 16.362 19.000 -0.034 0.000 0.823 176 A HN 1.865 nan 8.150 nan 0.000 0.632 177 G N 0.000 108.756 108.800 -0.073 0.000 5.446 177 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 177 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 177 G CA 0.000 45.058 45.100 -0.070 0.000 0.502 177 G HN 0.000 nan 8.290 nan 0.000 0.925