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 3pyo_1_G 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 IYYAGEPVR 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 0.000 177.298 177.300 -0.003 0.000 1.155 12 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 12 P CB 0.000 31.701 31.700 0.002 0.000 0.726 13 K N 0.471 120.868 120.400 -0.004 0.000 2.237 13 K HA 0.435 4.755 4.320 -0.000 0.000 0.270 13 K C 1.309 177.904 176.600 -0.008 0.000 1.015 13 K CA 0.931 57.215 56.287 -0.005 0.000 0.949 13 K CB 0.771 33.268 32.500 -0.006 0.000 0.976 13 K HN 0.351 nan 8.250 nan 0.000 0.472 14 G N 0.587 109.383 108.800 -0.007 0.000 2.205 14 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.269 14 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.269 14 G C 0.500 175.395 174.900 -0.009 0.000 0.977 14 G CA 0.907 46.002 45.100 -0.009 0.000 0.652 14 G HN 0.546 nan 8.290 nan 0.000 0.539 15 V N -2.857 117.052 119.914 -0.008 0.000 3.751 15 V HA 0.808 4.928 4.120 -0.000 0.000 0.279 15 V C 0.821 176.912 176.094 -0.005 0.000 1.010 15 V CA 0.704 63.000 62.300 -0.008 0.000 1.015 15 V CB 1.528 33.348 31.823 -0.006 0.000 1.240 15 V HN 0.675 nan 8.190 nan 0.000 0.438 16 S N -0.447 115.251 115.700 -0.004 0.000 2.612 16 S HA 0.304 4.774 4.470 -0.000 0.000 0.203 16 S C -0.614 173.985 174.600 -0.001 0.000 0.965 16 S CA -0.354 57.844 58.200 -0.003 0.000 1.157 16 S CB 0.490 63.688 63.200 -0.004 0.000 1.526 16 S HN 0.700 nan 8.310 nan 0.000 0.423 17 V N 2.879 122.793 119.914 -0.001 0.000 2.479 17 V HA 0.158 4.278 4.120 -0.000 0.000 0.281 17 V C 0.321 176.415 176.094 0.000 0.000 1.031 17 V CA 0.407 62.707 62.300 0.000 0.000 1.038 17 V CB 0.378 32.202 31.823 0.000 0.000 0.981 17 V HN 0.534 nan 8.190 nan 0.000 0.478 18 E N 4.116 124.316 120.200 0.000 0.000 2.145 18 E HA 0.416 4.766 4.350 -0.000 0.000 0.262 18 E C -0.852 175.748 176.600 0.000 0.000 0.883 18 E CA -0.661 55.739 56.400 0.000 0.000 0.748 18 E CB 2.181 31.881 29.700 0.000 0.000 1.140 18 E HN 0.447 nan 8.360 nan 0.000 0.417 19 V N 2.207 122.121 119.914 0.001 0.000 2.811 19 V HA 0.435 4.555 4.120 -0.000 0.000 0.302 19 V C 0.405 176.500 176.094 0.001 0.000 1.063 19 V CA 0.174 62.474 62.300 0.001 0.000 1.088 19 V CB 1.178 33.002 31.823 0.002 0.000 0.982 19 V HN 0.837 nan 8.190 nan 0.000 0.485 20 A N 4.825 127.646 122.820 0.001 0.000 2.524 20 A HA 0.848 5.168 4.320 -0.000 0.000 0.286 20 A C -2.172 175.413 177.584 0.001 0.000 1.203 20 A CA -1.196 50.842 52.037 0.001 0.000 0.736 20 A CB 0.775 19.775 19.000 0.000 0.000 1.322 20 A HN 0.587 nan 8.150 nan 0.000 0.424 21 P HA -0.038 nan 4.420 nan 0.000 0.205 21 P C 1.196 178.497 177.300 0.001 0.000 1.181 21 P CA 2.130 65.231 63.100 0.002 0.000 0.933 21 P CB 0.032 31.733 31.700 0.002 0.000 0.775 22 G N -1.332 107.468 108.800 -0.000 0.000 3.434 22 G HA2 0.150 4.110 3.960 -0.000 0.000 0.258 22 G HA3 0.150 4.110 3.960 -0.000 0.000 0.258 22 G C 0.291 175.189 174.900 -0.003 0.000 1.128 22 G CA -0.202 44.897 45.100 -0.002 0.000 0.792 22 G HN 0.233 nan 8.290 nan 0.000 0.539 23 R N -1.676 118.823 120.500 -0.003 0.000 2.747 23 R HA 0.633 4.973 4.340 -0.000 0.000 0.272 23 R C -2.291 174.008 176.300 -0.003 0.000 1.032 23 R CA -0.724 55.374 56.100 -0.003 0.000 0.896 23 R CB 0.912 31.210 30.300 -0.003 0.000 1.253 23 R HN -0.057 nan 8.270 nan 0.000 0.461 24 V N 1.274 121.187 119.914 -0.002 0.000 2.569 24 V HA 0.389 4.509 4.120 -0.000 0.000 0.301 24 V C -0.675 175.419 176.094 0.000 0.000 1.044 24 V CA -0.905 61.394 62.300 -0.002 0.000 0.874 24 V CB 2.138 33.959 31.823 -0.003 0.000 1.002 24 V HN 0.595 nan 8.190 nan 0.000 0.424 25 K N 4.294 124.694 120.400 0.001 0.000 2.266 25 K HA 0.581 4.901 4.320 -0.000 0.000 0.274 25 K C -0.835 175.766 176.600 0.002 0.000 1.090 25 K CA -0.436 55.852 56.287 0.002 0.000 0.925 25 K CB 1.693 34.194 32.500 0.001 0.000 1.225 25 K HN 0.421 nan 8.250 nan 0.000 0.458 26 V N 3.860 123.777 119.914 0.004 0.000 2.439 26 V HA 0.244 4.364 4.120 -0.000 0.000 0.282 26 V C 0.026 176.122 176.094 0.002 0.000 1.039 26 V CA -0.633 61.670 62.300 0.004 0.000 0.913 26 V CB 0.995 32.823 31.823 0.008 0.000 0.983 26 V HN 0.648 nan 8.190 nan 0.000 0.460 27 K N 2.634 123.034 120.400 -0.001 0.000 2.281 27 K HA 0.900 5.220 4.320 -0.000 0.000 0.242 27 K C 0.063 176.659 176.600 -0.007 0.000 0.971 27 K CA -0.598 55.687 56.287 -0.003 0.000 0.834 27 K CB 2.489 34.986 32.500 -0.004 0.000 1.181 27 K HN 0.907 nan 8.250 nan 0.000 0.435 28 G N 0.321 109.115 108.800 -0.010 0.000 2.489 28 G HA2 0.227 4.187 3.960 -0.000 0.000 0.305 28 G HA3 0.227 4.187 3.960 -0.000 0.000 0.305 28 G C -2.558 172.332 174.900 -0.018 0.000 1.311 28 G CA -0.823 44.267 45.100 -0.015 0.000 0.813 28 G HN 0.264 nan 8.290 nan 0.000 0.480 29 P HA -0.077 nan 4.420 nan 0.000 0.216 29 P C 1.718 179.004 177.300 -0.024 0.000 1.153 29 P CA 1.270 64.357 63.100 -0.022 0.000 0.858 29 P CB 0.246 31.930 31.700 -0.027 0.000 0.789 30 K N -1.108 119.275 120.400 -0.029 0.000 2.155 30 K HA 0.162 4.482 4.320 -0.000 0.000 0.203 30 K C 1.453 178.041 176.600 -0.019 0.000 1.052 30 K CA 1.283 57.552 56.287 -0.029 0.000 0.948 30 K CB -0.616 31.860 32.500 -0.040 0.000 0.728 30 K HN 0.323 nan 8.250 nan 0.000 0.448 31 G N 0.429 109.219 108.800 -0.016 0.000 2.350 31 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.282 31 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.282 31 G C -1.784 173.112 174.900 -0.006 0.000 1.314 31 G CA -0.747 44.347 45.100 -0.010 0.000 0.915 31 G HN 0.041 nan 8.290 nan 0.000 0.499 32 E N -0.703 119.495 120.200 -0.003 0.000 2.214 32 E HA 0.748 5.098 4.350 -0.000 0.000 0.274 32 E C -0.931 175.672 176.600 0.004 0.000 0.977 32 E CA -0.779 55.621 56.400 0.000 0.000 0.827 32 E CB 1.270 30.970 29.700 -0.001 0.000 1.130 32 E HN 0.479 nan 8.360 nan 0.000 0.394 33 L N 2.928 124.156 121.223 0.008 0.000 2.493 33 L HA 0.321 4.661 4.340 -0.000 0.000 0.265 33 L C -0.528 176.348 176.870 0.010 0.000 0.954 33 L CA -0.934 53.913 54.840 0.012 0.000 0.844 33 L CB 2.123 44.196 42.059 0.023 0.000 1.302 33 L HN 0.549 nan 8.230 nan 0.000 0.405 34 E N 2.000 122.205 120.200 0.008 0.000 2.366 34 E HA 0.393 4.743 4.350 -0.000 0.000 0.266 34 E C -1.011 175.592 176.600 0.006 0.000 1.051 34 E CA -0.191 56.212 56.400 0.005 0.000 0.884 34 E CB 2.382 32.084 29.700 0.002 0.000 1.006 34 E HN 0.196 nan 8.360 nan 0.000 0.417 35 V N 5.120 125.036 119.914 0.003 0.000 2.445 35 V HA 0.173 4.293 4.120 -0.000 0.000 0.283 35 V C -2.383 173.709 176.094 -0.004 0.000 1.014 35 V CA -1.805 60.496 62.300 0.001 0.000 0.852 35 V CB 1.746 33.571 31.823 0.003 0.000 1.021 35 V HN 0.484 nan 8.190 nan 0.000 0.435 36 P HA 0.049 nan 4.420 nan 0.000 0.257 36 P C -0.305 176.988 177.300 -0.011 0.000 1.189 36 P CA 0.564 63.659 63.100 -0.007 0.000 0.780 36 P CB 0.343 32.038 31.700 -0.008 0.000 0.772 37 V N 3.773 123.681 119.914 -0.011 0.000 2.617 37 V HA 0.187 4.307 4.120 -0.000 0.000 0.298 37 V C 0.778 176.864 176.094 -0.013 0.000 1.048 37 V CA -0.422 61.870 62.300 -0.014 0.000 0.964 37 V CB 1.584 33.400 31.823 -0.012 0.000 1.004 37 V HN 0.449 nan 8.190 nan 0.000 0.466 38 S N 5.101 120.791 115.700 -0.017 0.000 2.569 38 S HA 0.084 4.554 4.470 -0.000 0.000 0.274 38 S C -1.478 173.116 174.600 -0.010 0.000 1.353 38 S CA -0.400 57.790 58.200 -0.017 0.000 1.023 38 S CB 0.571 63.758 63.200 -0.021 0.000 0.876 38 S HN 0.723 nan 8.310 nan 0.000 0.540 39 P HA -0.043 nan 4.420 nan 0.000 0.213 39 P C 0.478 177.782 177.300 0.007 0.000 1.169 39 P CA 0.756 63.855 63.100 -0.002 0.000 0.885 39 P CB -0.096 31.601 31.700 -0.005 0.000 0.779 40 E N -0.101 120.104 120.200 0.010 0.000 2.330 40 E HA 0.132 4.482 4.350 -0.000 0.000 0.210 40 E C -0.103 176.528 176.600 0.050 0.000 1.256 40 E CA 0.077 56.497 56.400 0.034 0.000 1.346 40 E CB -0.693 29.034 29.700 0.045 0.000 1.308 40 E HN 0.121 nan 8.360 nan 0.000 0.441 41 M N 1.311 120.932 119.600 0.035 0.000 2.464 41 M HA 0.400 4.880 4.480 -0.000 0.000 0.308 41 M C -0.352 175.968 176.300 0.033 0.000 1.127 41 M CA -0.841 54.485 55.300 0.043 0.000 0.913 41 M CB 1.971 34.584 32.600 0.022 0.000 1.689 41 M HN -0.001 nan 8.290 nan 0.000 0.445 42 R N 2.266 122.792 120.500 0.043 0.000 2.230 42 R HA 0.373 4.713 4.340 -0.000 0.000 0.337 42 R C -0.478 175.835 176.300 0.023 0.000 1.063 42 R CA -0.397 55.723 56.100 0.033 0.000 0.935 42 R CB -0.053 30.271 30.300 0.040 0.000 1.121 42 R HN 0.598 nan 8.270 nan 0.000 0.486 43 V N 1.934 121.855 119.914 0.011 0.000 2.229 43 V HA 0.172 4.292 4.120 -0.000 0.000 0.245 43 V C 0.814 176.912 176.094 0.007 0.000 1.243 43 V CA -0.848 61.454 62.300 0.003 0.000 1.176 43 V CB -0.075 31.746 31.823 -0.003 0.000 1.323 43 V HN 0.180 nan 8.190 nan 0.000 0.499 44 V N 3.737 123.659 119.914 0.012 0.000 2.924 44 V HA 0.214 4.334 4.120 -0.000 0.000 0.305 44 V C 0.807 176.907 176.094 0.009 0.000 1.073 44 V CA -0.314 61.994 62.300 0.013 0.000 1.098 44 V CB 1.466 33.300 31.823 0.019 0.000 1.000 44 V HN 0.598 nan 8.190 nan 0.000 0.484 45 V N 2.326 122.245 119.914 0.008 0.000 2.759 45 V HA 0.219 4.339 4.120 -0.000 0.000 0.342 45 V C 0.262 176.360 176.094 0.007 0.000 1.228 45 V CA -0.493 61.811 62.300 0.006 0.000 1.302 45 V CB -0.263 31.563 31.823 0.004 0.000 1.496 45 V HN 0.862 nan 8.190 nan 0.000 0.628 46 E N 2.192 122.397 120.200 0.009 0.000 2.493 46 E HA 0.091 4.441 4.350 -0.000 0.000 0.255 46 E C 0.694 177.298 176.600 0.007 0.000 0.999 46 E CA 0.437 56.843 56.400 0.009 0.000 0.934 46 E CB 0.455 30.162 29.700 0.012 0.000 0.940 46 E HN 0.726 nan 8.360 nan 0.000 0.473 47 E N 0.897 121.100 120.200 0.006 0.000 3.509 47 E HA -0.275 4.075 4.350 -0.000 0.000 0.270 47 E C 1.068 177.670 176.600 0.004 0.000 1.485 47 E CA 0.884 57.287 56.400 0.005 0.000 2.150 47 E CB -1.178 28.525 29.700 0.005 0.000 2.030 47 E HN 0.673 nan 8.360 nan 0.000 0.478 48 G N 0.363 109.165 108.800 0.003 0.000 2.744 48 G HA2 0.216 4.176 3.960 -0.000 0.000 0.211 48 G HA3 0.216 4.176 3.960 -0.000 0.000 0.211 48 G C 0.644 175.546 174.900 0.003 0.000 1.143 48 G CA 0.894 45.995 45.100 0.002 0.000 0.788 48 G HN 0.407 nan 8.290 nan 0.000 0.534 49 V N -2.824 117.092 119.914 0.004 0.000 3.345 49 V HA 0.845 4.965 4.120 -0.000 0.000 0.308 49 V C -0.380 175.717 176.094 0.005 0.000 1.168 49 V CA -1.139 61.163 62.300 0.005 0.000 1.024 49 V CB 1.798 33.626 31.823 0.007 0.000 1.211 49 V HN -0.127 nan 8.190 nan 0.000 0.461 50 V N 0.933 120.851 119.914 0.005 0.000 2.760 50 V HA 0.674 4.794 4.120 -0.000 0.000 0.309 50 V C -0.173 175.925 176.094 0.006 0.000 1.077 50 V CA -0.632 61.671 62.300 0.004 0.000 0.910 50 V CB 1.958 33.781 31.823 0.000 0.000 1.008 50 V HN 1.035 nan 8.190 nan 0.000 0.424 51 R N 2.133 122.639 120.500 0.010 0.000 2.960 51 R HA 0.968 5.308 4.340 -0.000 0.000 0.249 51 R C -1.707 174.600 176.300 0.012 0.000 1.192 51 R CA -0.942 55.169 56.100 0.018 0.000 1.035 51 R CB 2.413 32.733 30.300 0.033 0.000 1.234 51 R HN 0.424 nan 8.270 nan 0.000 0.493 52 V N 0.697 120.629 119.914 0.029 0.000 3.000 52 V HA 0.276 4.396 4.120 -0.000 0.000 0.300 52 V C -1.319 174.870 176.094 0.158 0.000 1.251 52 V CA -0.819 61.497 62.300 0.026 0.000 0.972 52 V CB 2.512 34.283 31.823 -0.086 0.000 1.065 52 V HN 0.766 nan 8.190 nan 0.000 0.431 53 E N 2.548 122.847 120.200 0.165 0.000 2.343 53 E HA 0.641 4.991 4.350 -0.000 0.000 0.270 53 E C -1.158 175.571 176.600 0.214 0.000 0.895 53 E CA -1.121 55.411 56.400 0.219 0.000 0.767 53 E CB 2.908 32.671 29.700 0.105 0.000 1.248 53 E HN 0.730 nan 8.360 nan 0.000 0.440 54 R N 1.098 121.709 120.500 0.186 0.000 2.540 54 R HA 0.416 4.756 4.340 -0.000 0.000 0.287 54 R C -1.933 174.417 176.300 0.084 0.000 0.980 54 R CA -1.592 54.605 56.100 0.161 0.000 0.966 54 R CB 0.667 31.067 30.300 0.168 0.000 1.106 54 R HN 0.255 nan 8.270 nan 0.000 0.480 55 P HA -0.151 nan 4.420 nan 0.000 0.222 55 P C -0.015 177.255 177.300 -0.050 0.000 1.147 55 P CA 1.050 64.179 63.100 0.049 0.000 0.790 55 P CB 0.282 32.047 31.700 0.109 0.000 0.780 56 S N -1.969 113.657 115.700 -0.123 0.000 3.497 56 S HA 0.373 4.843 4.470 -0.000 0.000 0.319 56 S C -0.986 173.511 174.600 -0.171 0.000 1.195 56 S CA -0.479 57.593 58.200 -0.214 0.000 1.118 56 S CB 0.721 63.670 63.200 -0.418 0.000 1.495 56 S HN -0.137 nan 8.310 nan 0.000 0.655 57 D N 0.854 121.139 120.400 -0.192 0.000 3.007 57 D HA 0.359 4.999 4.640 -0.000 0.000 0.363 57 D C -0.750 175.503 176.300 -0.077 0.000 1.474 57 D CA -0.117 53.822 54.000 -0.101 0.000 0.767 57 D CB 0.219 40.974 40.800 -0.076 0.000 1.227 57 D HN 0.516 nan 8.370 nan 0.000 0.471 58 E N -0.281 119.862 120.200 -0.095 0.000 2.292 58 E HA 0.332 4.682 4.350 -0.000 0.000 0.258 58 E C 0.928 177.597 176.600 0.114 0.000 1.115 58 E CA -0.763 55.651 56.400 0.023 0.000 0.929 58 E CB 1.530 31.271 29.700 0.070 0.000 1.161 58 E HN -0.178 nan 8.360 nan 0.000 0.453 59 R N 0.893 121.451 120.500 0.097 0.000 2.083 59 R HA -0.111 4.229 4.340 -0.000 0.000 0.237 59 R C 1.999 178.350 176.300 0.084 0.000 1.137 59 R CA 1.805 57.949 56.100 0.072 0.000 0.951 59 R CB -0.088 30.241 30.300 0.047 0.000 0.851 59 R HN 0.418 nan 8.270 nan 0.000 0.434 60 R N -1.508 119.051 120.500 0.100 0.000 2.115 60 R HA -0.063 4.277 4.340 -0.000 0.000 0.226 60 R C 2.078 178.372 176.300 -0.011 0.000 1.100 60 R CA 1.431 57.542 56.100 0.020 0.000 0.980 60 R CB -0.293 29.981 30.300 -0.043 0.000 0.875 60 R HN 0.421 nan 8.270 nan 0.000 0.445 61 H N 0.550 119.632 119.070 0.020 0.000 2.357 61 H HA -0.022 4.534 4.556 -0.000 0.000 0.301 61 H C 1.867 177.225 175.328 0.050 0.000 1.082 61 H CA 1.338 57.405 56.048 0.032 0.000 1.342 61 H CB 0.060 29.835 29.762 0.022 0.000 1.389 61 H HN 0.049 nan 8.280 nan 0.000 0.511 62 K N 0.206 120.702 120.400 0.160 0.000 2.044 62 K HA -0.148 4.172 4.320 -0.000 0.000 0.210 62 K C 2.369 179.032 176.600 0.103 0.000 1.049 62 K CA 1.704 58.052 56.287 0.101 0.000 0.927 62 K CB -0.124 32.411 32.500 0.057 0.000 0.713 62 K HN 0.134 nan 8.250 nan 0.000 0.443 63 S N 1.483 117.225 115.700 0.070 0.000 2.370 63 S HA -0.108 4.362 4.470 -0.000 0.000 0.226 63 S C 1.945 176.572 174.600 0.045 0.000 1.033 63 S CA 1.117 59.344 58.200 0.045 0.000 1.011 63 S CB -0.240 62.971 63.200 0.019 0.000 0.852 63 S HN 0.204 nan 8.310 nan 0.000 0.457 64 L N 0.535 121.782 121.223 0.039 0.000 2.141 64 L HA -0.118 4.221 4.340 -0.000 0.000 0.209 64 L C 2.604 179.507 176.870 0.054 0.000 1.094 64 L CA 1.181 56.034 54.840 0.021 0.000 0.763 64 L CB -0.546 41.501 42.059 -0.021 0.000 0.908 64 L HN 0.475 nan 8.230 nan 0.000 0.437 65 H N 0.215 119.296 119.070 0.018 0.000 2.261 65 H HA -0.115 4.441 4.556 -0.000 0.000 0.301 65 H C 2.030 177.367 175.328 0.015 0.000 1.067 65 H CA 1.818 57.880 56.048 0.023 0.000 1.297 65 H CB -0.026 29.756 29.762 0.034 0.000 1.377 65 H HN 0.283 nan 8.280 nan 0.000 0.492 66 G N 1.449 110.345 108.800 0.160 0.000 2.450 66 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 66 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 66 G C 1.848 176.749 174.900 0.002 0.000 1.130 66 G CA 0.888 46.039 45.100 0.085 0.000 0.760 66 G HN 0.401 nan 8.290 nan 0.000 0.557 67 L N 1.693 122.914 121.223 -0.002 0.000 1.976 67 L HA -0.051 4.289 4.340 -0.000 0.000 0.209 67 L C 3.146 179.991 176.870 -0.042 0.000 1.071 67 L CA 3.086 57.915 54.840 -0.018 0.000 0.746 67 L CB -1.339 40.712 42.059 -0.013 0.000 0.890 67 L HN 0.336 nan 8.230 nan 0.000 0.432 68 T N -2.612 111.902 114.554 -0.066 0.000 2.788 68 T HA -0.258 4.092 4.350 -0.000 0.000 0.268 68 T C 2.073 176.709 174.700 -0.107 0.000 1.044 68 T CA 1.317 63.367 62.100 -0.082 0.000 1.139 68 T CB -0.644 68.168 68.868 -0.093 0.000 0.867 68 T HN 0.416 nan 8.240 nan 0.000 0.454 69 R N 0.984 121.381 120.500 -0.170 0.000 2.117 69 R HA -0.133 4.207 4.340 -0.000 0.000 0.243 69 R C 2.179 178.439 176.300 -0.067 0.000 1.143 69 R CA 2.106 58.108 56.100 -0.164 0.000 0.968 69 R CB -0.621 29.570 30.300 -0.182 0.000 0.863 69 R HN 0.476 nan 8.270 nan 0.000 0.444 70 T N 0.570 115.098 114.554 -0.042 0.000 2.983 70 T HA -0.012 4.338 4.350 -0.000 0.000 0.250 70 T C 1.434 176.126 174.700 -0.012 0.000 1.037 70 T CA 0.387 62.477 62.100 -0.016 0.000 1.142 70 T CB -0.100 68.763 68.868 -0.009 0.000 0.876 70 T HN 0.075 nan 8.240 nan 0.000 0.455 71 L N 1.686 122.895 121.223 -0.023 0.000 2.187 71 L HA -0.015 4.325 4.340 -0.000 0.000 0.213 71 L C 1.833 178.698 176.870 -0.007 0.000 1.100 71 L CA 1.386 56.216 54.840 -0.017 0.000 0.765 71 L CB -0.739 41.305 42.059 -0.024 0.000 0.904 71 L HN 0.200 nan 8.230 nan 0.000 0.437 72 I N -0.769 119.792 120.570 -0.015 0.000 2.333 72 I HA -0.090 4.080 4.170 -0.000 0.000 0.246 72 I C 2.568 178.691 176.117 0.011 0.000 1.106 72 I CA 1.180 62.476 61.300 -0.007 0.000 1.411 72 I CB -1.899 36.087 38.000 -0.022 0.000 1.082 72 I HN 0.249 nan 8.210 nan 0.000 0.420 73 A N 1.370 124.197 122.820 0.011 0.000 2.070 73 A HA -0.192 4.128 4.320 -0.000 0.000 0.220 73 A C 1.980 179.603 177.584 0.065 0.000 1.159 73 A CA 1.592 53.646 52.037 0.029 0.000 0.656 73 A CB -0.643 18.372 19.000 0.025 0.000 0.800 73 A HN 0.430 nan 8.150 nan 0.000 0.453 74 N N 0.495 119.239 118.700 0.073 0.000 2.250 74 N HA 0.001 4.741 4.740 -0.000 0.000 0.181 74 N C 1.808 177.414 175.510 0.159 0.000 1.017 74 N CA 1.359 54.494 53.050 0.142 0.000 0.866 74 N CB -0.601 37.923 38.487 0.062 0.000 0.985 74 N HN 0.436 nan 8.380 nan 0.000 0.429 75 A N 0.778 123.648 122.820 0.084 0.000 1.933 75 A HA -0.074 4.246 4.320 -0.000 0.000 0.218 75 A C 2.371 179.987 177.584 0.053 0.000 1.175 75 A CA 1.202 53.279 52.037 0.066 0.000 0.628 75 A CB -0.669 18.352 19.000 0.034 0.000 0.814 75 A HN 0.085 nan 8.150 nan 0.000 0.444 76 V N 0.453 120.393 119.914 0.043 0.000 2.221 76 V HA -0.214 3.906 4.120 -0.000 0.000 0.242 76 V C 2.445 178.539 176.094 -0.001 0.000 1.041 76 V CA 2.012 64.323 62.300 0.018 0.000 0.995 76 V CB -0.650 31.182 31.823 0.015 0.000 0.635 76 V HN 0.408 nan 8.190 nan 0.000 0.448 77 K N 0.704 121.111 120.400 0.012 0.000 2.160 77 K HA -0.175 4.145 4.320 -0.000 0.000 0.206 77 K C 2.135 178.585 176.600 -0.251 0.000 1.047 77 K CA 1.599 57.841 56.287 -0.074 0.000 0.930 77 K CB -1.140 31.369 32.500 0.014 0.000 0.720 77 K HN 0.590 nan 8.250 nan 0.000 0.450 78 G N 1.183 109.935 108.800 -0.081 0.000 2.421 78 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.216 78 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.216 78 G C 1.521 176.358 174.900 -0.105 0.000 1.171 78 G CA 1.208 46.265 45.100 -0.072 0.000 0.775 78 G HN 0.285 nan 8.290 nan 0.000 0.543 79 V N -1.644 118.241 119.914 -0.049 0.000 3.461 79 V HA 0.177 4.297 4.120 -0.000 0.000 0.267 79 V C 2.103 178.157 176.094 -0.066 0.000 1.186 79 V CA 1.397 63.671 62.300 -0.044 0.000 1.154 79 V CB 0.140 31.953 31.823 -0.018 0.000 0.802 79 V HN 0.200 nan 8.190 nan 0.000 0.474 80 S N 1.455 117.097 115.700 -0.097 0.000 2.310 80 S HA 0.078 4.548 4.470 -0.000 0.000 0.176 80 S C 1.604 176.135 174.600 -0.116 0.000 1.002 80 S CA 0.948 59.093 58.200 -0.092 0.000 1.105 80 S CB -0.254 62.896 63.200 -0.084 0.000 0.852 80 S HN 0.666 nan 8.310 nan 0.000 0.475 81 E N 0.678 120.783 120.200 -0.158 0.000 2.442 81 E HA 0.327 4.677 4.350 -0.000 0.000 0.195 81 E C 0.853 177.331 176.600 -0.204 0.000 1.030 81 E CA 0.224 56.534 56.400 -0.150 0.000 0.869 81 E CB -0.041 29.582 29.700 -0.128 0.000 0.857 81 E HN 0.558 nan 8.360 nan 0.000 0.505 82 G N 0.512 109.111 108.800 -0.336 0.000 2.846 82 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.660 82 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.660 82 G C -0.951 173.659 174.900 -0.483 0.000 1.464 82 G CA -0.604 44.274 45.100 -0.371 0.000 0.891 82 G HN 0.186 nan 8.290 nan 0.000 0.552 83 Y N 0.165 120.471 120.300 0.010 0.000 2.509 83 Y HA 0.752 5.302 4.550 -0.000 0.000 0.341 83 Y C 0.793 176.707 175.900 0.023 0.000 1.038 83 Y CA -0.011 58.100 58.100 0.019 0.000 1.089 83 Y CB 2.741 41.214 38.460 0.022 0.000 1.241 83 Y HN 1.334 nan 8.280 nan 0.000 0.468 84 S N 1.451 117.275 115.700 0.207 0.000 2.556 84 S HA 0.585 5.055 4.470 -0.000 0.000 0.280 84 S C -1.953 172.723 174.600 0.126 0.000 1.141 84 S CA -1.219 57.062 58.200 0.135 0.000 0.883 84 S CB 1.812 65.066 63.200 0.090 0.000 1.103 84 S HN 0.433 nan 8.310 nan 0.000 0.453 85 K N 2.043 122.509 120.400 0.110 0.000 2.324 85 K HA 0.468 4.788 4.320 -0.000 0.000 0.253 85 K C -0.229 176.415 176.600 0.073 0.000 0.932 85 K CA -0.518 55.833 56.287 0.106 0.000 0.799 85 K CB 1.998 34.571 32.500 0.122 0.000 1.154 85 K HN 0.920 nan 8.250 nan 0.000 0.425 86 E N 3.270 123.515 120.200 0.076 0.000 2.342 86 E HA 0.328 4.678 4.350 -0.000 0.000 0.257 86 E C -0.736 175.876 176.600 0.020 0.000 1.150 86 E CA -0.458 55.975 56.400 0.055 0.000 0.926 86 E CB 0.956 30.695 29.700 0.066 0.000 1.074 86 E HN 0.428 nan 8.360 nan 0.000 0.449 87 L N 1.861 123.093 121.223 0.015 0.000 2.611 87 L HA 0.198 4.538 4.340 -0.000 0.000 0.263 87 L C -0.714 176.181 176.870 0.041 0.000 0.969 87 L CA -0.747 54.089 54.840 -0.007 0.000 0.894 87 L CB 1.415 43.435 42.059 -0.066 0.000 1.229 87 L HN 0.364 nan 8.230 nan 0.000 0.416 88 L N 3.775 125.052 121.223 0.090 0.000 2.466 88 L HA 0.478 4.818 4.340 -0.000 0.000 0.257 88 L C 0.062 177.025 176.870 0.154 0.000 1.189 88 L CA -0.016 54.885 54.840 0.101 0.000 0.813 88 L CB 1.310 43.416 42.059 0.079 0.000 1.118 88 L HN 0.475 nan 8.230 nan 0.000 0.471 89 I N 2.160 122.807 120.570 0.128 0.000 2.531 89 I HA 0.205 4.375 4.170 -0.000 0.000 0.283 89 I C -0.268 175.921 176.117 0.121 0.000 1.083 89 I CA -0.792 60.603 61.300 0.158 0.000 1.071 89 I CB 1.667 39.747 38.000 0.132 0.000 1.210 89 I HN 0.427 nan 8.210 nan 0.000 0.450 90 K N 3.541 124.020 120.400 0.131 0.000 2.109 90 K HA 0.846 5.166 4.320 -0.000 0.000 0.243 90 K C 0.291 176.835 176.600 -0.093 0.000 1.006 90 K CA -0.366 55.934 56.287 0.021 0.000 0.917 90 K CB 1.509 34.013 32.500 0.007 0.000 1.081 90 K HN 0.820 nan 8.250 nan 0.000 0.468 91 G N 0.258 108.997 108.800 -0.101 0.000 2.663 91 G HA2 -0.172 3.788 3.960 -0.000 0.000 0.686 91 G HA3 -0.172 3.788 3.960 -0.000 0.000 0.686 91 G C 0.429 175.383 174.900 0.091 0.000 1.246 91 G CA -0.416 44.596 45.100 -0.146 0.000 0.795 91 G HN 0.297 nan 8.290 nan 0.000 0.627 92 I N 1.955 122.608 120.570 0.138 0.000 2.104 92 I HA 0.109 4.279 4.170 -0.000 0.000 0.218 92 I C 3.188 179.420 176.117 0.191 0.000 1.048 92 I CA 2.378 63.760 61.300 0.136 0.000 1.344 92 I CB -1.044 37.010 38.000 0.090 0.000 1.116 92 I HN 0.999 nan 8.210 nan 0.000 0.392 93 G N -0.417 108.488 108.800 0.175 0.000 2.532 93 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.222 93 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.222 93 G C 0.318 175.246 174.900 0.046 0.000 1.102 93 G CA 0.495 45.631 45.100 0.059 0.000 0.742 93 G HN 0.285 nan 8.290 nan 0.000 0.577 94 Y N 1.314 121.623 120.300 0.015 0.000 2.677 94 Y HA 0.352 4.902 4.550 -0.000 0.000 0.335 94 Y C 1.151 177.067 175.900 0.026 0.000 1.162 94 Y CA 0.061 58.178 58.100 0.029 0.000 1.483 94 Y CB 0.126 38.613 38.460 0.044 0.000 1.209 94 Y HN 0.449 nan 8.280 nan 0.000 0.528 95 R N 1.177 121.743 120.500 0.110 0.000 2.907 95 R HA 0.970 5.310 4.340 -0.000 0.000 0.266 95 R C -2.014 174.306 176.300 0.034 0.000 1.031 95 R CA -1.297 54.845 56.100 0.069 0.000 0.904 95 R CB 1.159 31.485 30.300 0.043 0.000 1.358 95 R HN 0.505 nan 8.270 nan 0.000 0.438 96 A N 0.910 123.739 122.820 0.015 0.000 2.491 96 A HA 0.574 4.894 4.320 -0.000 0.000 0.293 96 A C -1.373 176.204 177.584 -0.012 0.000 1.047 96 A CA -0.806 51.225 52.037 -0.009 0.000 0.735 96 A CB 1.667 20.656 19.000 -0.019 0.000 1.281 96 A HN 0.592 nan 8.150 nan 0.000 0.398 97 R N 1.579 122.066 120.500 -0.020 0.000 2.295 97 R HA 0.446 4.786 4.340 -0.000 0.000 0.324 97 R C -0.668 175.624 176.300 -0.015 0.000 0.968 97 R CA -0.839 55.254 56.100 -0.013 0.000 0.837 97 R CB 1.688 31.980 30.300 -0.013 0.000 1.133 97 R HN 0.675 nan 8.270 nan 0.000 0.450 98 L N 3.816 125.039 121.223 0.001 0.000 2.456 98 L HA 0.150 4.490 4.340 -0.000 0.000 0.272 98 L C -0.669 176.215 176.870 0.023 0.000 1.189 98 L CA 0.430 55.281 54.840 0.019 0.000 0.846 98 L CB 1.220 43.307 42.059 0.046 0.000 1.111 98 L HN 0.350 nan 8.230 nan 0.000 0.475 99 V N 6.904 126.840 119.914 0.035 0.000 2.443 99 V HA 0.588 4.708 4.120 -0.000 0.000 0.272 99 V C 0.756 176.879 176.094 0.048 0.000 1.002 99 V CA 0.206 62.524 62.300 0.030 0.000 0.840 99 V CB 0.025 31.857 31.823 0.014 0.000 1.042 99 V HN 1.216 nan 8.190 nan 0.000 0.446 100 G N 5.981 114.808 108.800 0.045 0.000 2.602 100 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.310 100 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.310 100 G C 0.869 175.811 174.900 0.069 0.000 1.183 100 G CA 1.213 46.340 45.100 0.045 0.000 0.979 100 G HN 0.662 nan 8.290 nan 0.000 0.545 101 R N 0.979 121.521 120.500 0.071 0.000 2.052 101 R HA 0.619 4.959 4.340 -0.000 0.000 0.226 101 R C 2.029 178.470 176.300 0.235 0.000 1.145 101 R CA 1.544 57.696 56.100 0.087 0.000 0.952 101 R CB -1.029 29.294 30.300 0.038 0.000 0.847 101 R HN 1.110 nan 8.270 nan 0.000 0.431 102 A N 2.171 125.115 122.820 0.207 0.000 2.327 102 A HA 0.538 4.858 4.320 -0.000 0.000 0.255 102 A C -0.093 177.573 177.584 0.138 0.000 1.099 102 A CA -0.475 51.710 52.037 0.247 0.000 0.801 102 A CB 0.076 19.151 19.000 0.125 0.000 1.062 102 A HN 0.412 nan 8.150 nan 0.000 0.496 103 L N -1.233 119.973 121.223 -0.029 0.000 2.406 103 L HA 0.658 4.997 4.340 -0.000 0.000 0.272 103 L C -0.295 176.505 176.870 -0.116 0.000 0.980 103 L CA -0.668 54.108 54.840 -0.107 0.000 0.831 103 L CB 1.696 43.611 42.059 -0.239 0.000 1.253 103 L HN 0.725 nan 8.230 nan 0.000 0.406 104 E N 6.381 126.539 120.200 -0.071 0.000 2.227 104 E HA 0.431 4.781 4.350 -0.000 0.000 0.282 104 E C -1.628 174.929 176.600 -0.070 0.000 1.015 104 E CA -0.608 55.748 56.400 -0.073 0.000 0.823 104 E CB 1.591 31.253 29.700 -0.063 0.000 1.081 104 E HN 0.751 nan 8.360 nan 0.000 0.396 105 L N 2.284 123.465 121.223 -0.069 0.000 2.441 105 L HA 0.349 4.689 4.340 -0.000 0.000 0.270 105 L C -0.097 176.754 176.870 -0.032 0.000 0.973 105 L CA -0.941 53.871 54.840 -0.046 0.000 0.842 105 L CB 0.143 42.178 42.059 -0.040 0.000 1.239 105 L HN 0.458 nan 8.230 nan 0.000 0.406 106 T N -0.112 114.417 114.554 -0.041 0.000 2.814 106 T HA 0.486 4.836 4.350 -0.000 0.000 0.297 106 T C 0.663 175.300 174.700 -0.106 0.000 0.956 106 T CA -0.263 61.807 62.100 -0.050 0.000 1.123 106 T CB 1.278 70.103 68.868 -0.072 0.000 0.902 106 T HN 0.898 nan 8.240 nan 0.000 0.528 107 V N -0.514 119.326 119.914 -0.124 0.000 2.965 107 V HA 0.730 4.850 4.120 -0.000 0.000 0.403 107 V C 0.889 176.484 176.094 -0.833 0.000 1.393 107 V CA -0.308 61.717 62.300 -0.458 0.000 1.554 107 V CB -0.273 31.586 31.823 0.061 0.000 1.360 107 V HN 1.504 nan 8.190 nan 0.000 0.657 108 G N 0.501 108.845 108.800 -0.761 0.000 2.131 108 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.223 108 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.223 108 G C -0.449 174.085 174.900 -0.610 0.000 0.990 108 G CA 0.318 45.021 45.100 -0.662 0.000 0.671 108 G HN 0.695 nan 8.290 nan 0.000 0.521 109 F N 0.505 120.379 119.950 -0.126 0.000 2.522 109 F HA 0.551 5.078 4.527 -0.000 0.000 0.324 109 F C 1.601 177.382 175.800 -0.030 0.000 1.077 109 F CA -0.270 57.704 58.000 -0.043 0.000 0.944 109 F CB 1.882 40.875 39.000 -0.011 0.000 1.175 109 F HN 0.091 nan 8.300 nan 0.000 0.468 110 S N -0.332 115.476 115.700 0.181 0.000 2.469 110 S HA -0.166 4.304 4.470 -0.000 0.000 0.238 110 S C 0.274 174.957 174.600 0.138 0.000 0.998 110 S CA 0.881 59.149 58.200 0.113 0.000 0.957 110 S CB -0.762 62.495 63.200 0.095 0.000 0.764 110 S HN 0.705 nan 8.310 nan 0.000 0.514 111 H N 2.386 121.504 119.070 0.080 0.000 2.511 111 H HA 0.545 5.101 4.556 -0.000 0.000 0.328 111 H C -3.071 172.268 175.328 0.018 0.000 1.044 111 H CA -2.001 54.064 56.048 0.028 0.000 1.212 111 H CB 1.099 30.861 29.762 -0.001 0.000 1.428 111 H HN 0.022 nan 8.280 nan 0.000 0.483 112 P HA -0.016 nan 4.420 nan 0.000 0.266 112 P C -0.683 176.483 177.300 -0.224 0.000 1.215 112 P CA -0.195 62.756 63.100 -0.248 0.000 0.763 112 P CB 0.628 32.172 31.700 -0.259 0.000 0.806 113 V N 5.476 125.339 119.914 -0.085 0.000 2.415 113 V HA 0.016 4.136 4.120 -0.000 0.000 0.267 113 V C 0.573 176.629 176.094 -0.063 0.000 1.042 113 V CA -0.137 62.130 62.300 -0.055 0.000 1.000 113 V CB 0.567 32.334 31.823 -0.093 0.000 1.015 113 V HN 0.256 nan 8.190 nan 0.000 0.478 114 V N 6.628 126.525 119.914 -0.029 0.000 2.406 114 V HA 0.259 4.379 4.120 -0.000 0.000 0.272 114 V C 0.164 176.240 176.094 -0.029 0.000 1.043 114 V CA -0.333 61.950 62.300 -0.028 0.000 0.915 114 V CB 1.518 33.344 31.823 0.004 0.000 0.988 114 V HN 0.596 nan 8.190 nan 0.000 0.466 115 V N 5.182 125.062 119.914 -0.057 0.000 2.347 115 V HA 0.289 4.409 4.120 -0.000 0.000 0.280 115 V C 0.387 176.503 176.094 0.037 0.000 1.021 115 V CA -0.610 61.654 62.300 -0.061 0.000 0.847 115 V CB 1.467 33.174 31.823 -0.192 0.000 0.990 115 V HN 0.978 nan 8.190 nan 0.000 0.444 116 E N 7.398 127.646 120.200 0.079 0.000 2.392 116 E HA 0.182 4.532 4.350 -0.000 0.000 0.264 116 E C -2.409 174.351 176.600 0.267 0.000 1.024 116 E CA -1.438 55.043 56.400 0.134 0.000 0.903 116 E CB 1.189 30.936 29.700 0.077 0.000 0.963 116 E HN 0.412 nan 8.360 nan 0.000 0.432 117 P HA 0.274 nan 4.420 nan 0.000 0.273 117 P C -2.445 174.853 177.300 -0.004 0.000 1.531 117 P CA -1.479 61.691 63.100 0.118 0.000 1.027 117 P CB 0.657 32.336 31.700 -0.035 0.000 1.387 118 P HA 0.026 nan 4.420 nan 0.000 0.270 118 P C 0.044 177.314 177.300 -0.051 0.000 1.227 118 P CA -0.049 63.047 63.100 -0.007 0.000 0.788 118 P CB 0.974 32.682 31.700 0.014 0.000 0.926 119 E N -0.452 119.728 120.200 -0.033 0.000 2.373 119 E HA 0.298 4.648 4.350 -0.000 0.000 0.267 119 E C 1.033 177.607 176.600 -0.042 0.000 1.032 119 E CA 0.427 56.803 56.400 -0.040 0.000 0.889 119 E CB -0.271 29.415 29.700 -0.023 0.000 0.984 119 E HN 0.749 nan 8.360 nan 0.000 0.425 120 G N 3.493 112.262 108.800 -0.051 0.000 2.225 120 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.254 120 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.254 120 G C -0.042 174.822 174.900 -0.059 0.000 0.988 120 G CA 0.312 45.388 45.100 -0.040 0.000 0.625 120 G HN 0.458 nan 8.290 nan 0.000 0.527 121 I N 1.598 122.104 120.570 -0.107 0.000 2.493 121 I HA 0.642 4.812 4.170 -0.000 0.000 0.298 121 I C 0.215 176.132 176.117 -0.334 0.000 0.998 121 I CA -0.129 61.071 61.300 -0.167 0.000 1.137 121 I CB 2.383 40.297 38.000 -0.143 0.000 1.310 121 I HN 0.277 nan 8.210 nan 0.000 0.445 122 T N 2.531 116.879 114.554 -0.344 0.000 3.160 122 T HA 0.460 4.810 4.350 -0.000 0.000 0.346 122 T C -0.465 174.053 174.700 -0.304 0.000 1.027 122 T CA -0.691 61.143 62.100 -0.443 0.000 1.287 122 T CB -0.512 68.228 68.868 -0.213 0.000 0.997 122 T HN 0.184 nan 8.240 nan 0.000 0.518 123 F N 0.208 120.163 119.950 0.009 0.000 2.506 123 F HA 0.712 5.239 4.527 -0.000 0.000 0.351 123 F C 0.667 176.471 175.800 0.007 0.000 1.136 123 F CA -0.959 57.046 58.000 0.007 0.000 1.298 123 F CB 0.420 39.421 39.000 0.001 0.000 1.145 123 F HN 0.345 nan 8.300 nan 0.000 0.593 124 E N 1.048 121.386 120.200 0.230 0.000 2.227 124 E HA 0.546 4.896 4.350 -0.000 0.000 0.268 124 E C -1.558 175.107 176.600 0.108 0.000 0.907 124 E CA -0.862 55.623 56.400 0.142 0.000 0.786 124 E CB 2.483 32.233 29.700 0.083 0.000 1.191 124 E HN 0.534 nan 8.360 nan 0.000 0.411 125 V N 6.403 126.364 119.914 0.079 0.000 2.289 125 V HA 0.204 4.324 4.120 -0.000 0.000 0.272 125 V C -1.506 174.611 176.094 0.038 0.000 1.026 125 V CA -1.067 61.262 62.300 0.048 0.000 0.807 125 V CB 1.199 33.043 31.823 0.034 0.000 1.044 125 V HN 0.543 nan 8.190 nan 0.000 0.443 126 P HA 0.039 nan 4.420 nan 0.000 0.220 126 P C 0.265 177.579 177.300 0.023 0.000 1.152 126 P CA 0.915 64.032 63.100 0.028 0.000 0.812 126 P CB 1.047 32.764 31.700 0.028 0.000 0.792 127 E N -1.724 118.490 120.200 0.023 0.000 2.429 127 E HA 0.244 4.594 4.350 -0.000 0.000 0.276 127 E C -2.363 174.250 176.600 0.021 0.000 0.953 127 E CA -2.151 54.261 56.400 0.021 0.000 0.787 127 E CB 1.522 31.235 29.700 0.020 0.000 1.307 127 E HN -0.250 nan 8.360 nan 0.000 0.458 128 P HA -0.185 nan 4.420 nan 0.000 0.218 128 P C 1.266 178.585 177.300 0.032 0.000 1.148 128 P CA 1.701 64.814 63.100 0.023 0.000 0.822 128 P CB 0.091 31.805 31.700 0.024 0.000 0.784 129 T N -4.184 110.390 114.554 0.034 0.000 2.939 129 T HA 0.116 4.466 4.350 -0.000 0.000 0.254 129 T C 1.064 175.787 174.700 0.039 0.000 1.041 129 T CA 0.135 62.261 62.100 0.042 0.000 1.142 129 T CB -0.295 68.594 68.868 0.036 0.000 0.874 129 T HN -0.056 nan 8.240 nan 0.000 0.452 130 R N 0.493 121.011 120.500 0.031 0.000 2.459 130 R HA 0.663 5.003 4.340 -0.000 0.000 0.281 130 R C -1.441 174.875 176.300 0.027 0.000 1.050 130 R CA -0.474 55.644 56.100 0.030 0.000 1.055 130 R CB 1.664 31.981 30.300 0.029 0.000 1.045 130 R HN 0.134 nan 8.270 nan 0.000 0.495 131 V N 4.223 124.152 119.914 0.025 0.000 2.624 131 V HA 0.265 4.385 4.120 -0.000 0.000 0.294 131 V C -0.576 175.541 176.094 0.039 0.000 1.077 131 V CA -0.962 61.353 62.300 0.024 0.000 0.905 131 V CB 1.573 33.390 31.823 -0.010 0.000 1.025 131 V HN 0.692 nan 8.190 nan 0.000 0.440 132 R N 2.729 123.268 120.500 0.065 0.000 2.528 132 R HA 0.718 5.058 4.340 -0.000 0.000 0.271 132 R C -0.746 175.628 176.300 0.123 0.000 1.056 132 R CA -0.609 55.538 56.100 0.079 0.000 1.117 132 R CB 1.845 32.187 30.300 0.070 0.000 1.085 132 R HN 0.418 nan 8.270 nan 0.000 0.530 133 V N 1.606 121.591 119.914 0.120 0.000 2.327 133 V HA 0.149 4.269 4.120 -0.000 0.000 0.272 133 V C -0.114 176.042 176.094 0.103 0.000 1.019 133 V CA -0.668 61.726 62.300 0.156 0.000 0.814 133 V CB 1.224 33.141 31.823 0.157 0.000 1.040 133 V HN 0.674 nan 8.190 nan 0.000 0.440 134 S N 2.821 118.560 115.700 0.065 0.000 2.549 134 S HA 0.709 5.179 4.470 -0.000 0.000 0.283 134 S C 0.627 175.239 174.600 0.019 0.000 1.320 134 S CA 0.272 58.492 58.200 0.034 0.000 1.058 134 S CB 1.291 64.492 63.200 0.002 0.000 0.882 134 S HN 1.117 nan 8.310 nan 0.000 0.498 135 G N 0.425 109.258 108.800 0.055 0.000 2.576 135 G HA2 0.480 4.440 3.960 -0.000 0.000 0.290 135 G HA3 0.480 4.440 3.960 -0.000 0.000 0.290 135 G C -0.526 174.446 174.900 0.120 0.000 1.442 135 G CA -0.858 44.283 45.100 0.070 0.000 0.792 135 G HN 0.576 nan 8.290 nan 0.000 0.491 136 I N -2.325 118.317 120.570 0.121 0.000 4.081 136 I HA 0.421 4.591 4.170 -0.000 0.000 0.333 136 I C -0.228 176.039 176.117 0.251 0.000 1.413 136 I CA -1.049 60.334 61.300 0.137 0.000 1.110 136 I CB 0.989 39.021 38.000 0.053 0.000 1.082 136 I HN 0.238 nan 8.210 nan 0.000 0.402 137 D N 1.074 121.622 120.400 0.247 0.000 2.890 137 D HA 0.253 4.893 4.640 -0.000 0.000 0.233 137 D C 0.554 176.810 176.300 -0.073 0.000 1.306 137 D CA -0.272 53.796 54.000 0.114 0.000 0.929 137 D CB 1.919 42.749 40.800 0.050 0.000 1.512 137 D HN -0.045 nan 8.370 nan 0.000 0.568 138 K N 1.718 121.902 120.400 -0.359 0.000 2.063 138 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 138 K C 1.563 178.045 176.600 -0.197 0.000 1.048 138 K CA 1.368 57.361 56.287 -0.490 0.000 0.928 138 K CB 0.182 32.355 32.500 -0.545 0.000 0.713 138 K HN 0.295 nan 8.250 nan 0.000 0.442 139 Q N 1.719 121.448 119.800 -0.119 0.000 2.050 139 Q HA -0.161 4.179 4.340 -0.000 0.000 0.202 139 Q C 1.526 177.507 176.000 -0.031 0.000 0.980 139 Q CA 1.852 57.620 55.803 -0.059 0.000 0.840 139 Q CB 0.062 28.778 28.738 -0.037 0.000 0.898 139 Q HN 0.189 nan 8.270 nan 0.000 0.424 140 K N -0.745 119.642 120.400 -0.021 0.000 1.984 140 K HA -0.082 4.238 4.320 -0.000 0.000 0.209 140 K C 2.124 178.733 176.600 0.015 0.000 1.046 140 K CA 1.560 57.849 56.287 0.004 0.000 0.934 140 K CB -0.437 32.071 32.500 0.013 0.000 0.717 140 K HN 0.057 nan 8.250 nan 0.000 0.438 141 V N 1.322 121.243 119.914 0.011 0.000 2.282 141 V HA -0.258 3.862 4.120 -0.000 0.000 0.249 141 V C 2.432 178.549 176.094 0.039 0.000 1.057 141 V CA 2.294 64.615 62.300 0.036 0.000 1.032 141 V CB -1.212 30.636 31.823 0.042 0.000 0.645 141 V HN 0.585 nan 8.190 nan 0.000 0.447 142 G N -1.251 107.555 108.800 0.012 0.000 2.446 142 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.217 142 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.217 142 G C 1.509 176.449 174.900 0.066 0.000 1.168 142 G CA 0.720 45.847 45.100 0.045 0.000 0.771 142 G HN 0.469 nan 8.290 nan 0.000 0.551 143 Q N 0.117 119.940 119.800 0.038 0.000 2.020 143 Q HA -0.067 4.273 4.340 -0.000 0.000 0.202 143 Q C 3.056 179.082 176.000 0.044 0.000 0.982 143 Q CA 1.316 57.142 55.803 0.040 0.000 0.838 143 Q CB -0.904 27.849 28.738 0.025 0.000 0.899 143 Q HN 0.379 nan 8.270 nan 0.000 0.423 144 V N 1.614 121.558 119.914 0.050 0.000 2.282 144 V HA -0.324 3.796 4.120 -0.000 0.000 0.249 144 V C 2.484 178.597 176.094 0.030 0.000 1.057 144 V CA 1.954 64.293 62.300 0.065 0.000 1.032 144 V CB -1.294 30.597 31.823 0.113 0.000 0.645 144 V HN 0.366 nan 8.190 nan 0.000 0.447 145 A N 0.147 122.977 122.820 0.017 0.000 1.873 145 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 145 A C 2.461 179.953 177.584 -0.154 0.000 1.193 145 A CA 2.703 54.684 52.037 -0.093 0.000 0.629 145 A CB -1.049 17.919 19.000 -0.053 0.000 0.826 145 A HN 0.633 nan 8.150 nan 0.000 0.447 146 A N 0.015 122.839 122.820 0.006 0.000 1.902 146 A HA -0.240 4.080 4.320 -0.000 0.000 0.217 146 A C 1.847 179.431 177.584 -0.001 0.000 1.181 146 A CA 1.732 53.805 52.037 0.060 0.000 0.623 146 A CB -1.049 18.028 19.000 0.128 0.000 0.818 146 A HN 0.748 nan 8.150 nan 0.000 0.443 147 N N -0.309 118.390 118.700 -0.002 0.000 2.258 147 N HA -0.163 4.577 4.740 -0.000 0.000 0.187 147 N C 1.346 176.831 175.510 -0.041 0.000 1.012 147 N CA 1.276 54.319 53.050 -0.011 0.000 0.870 147 N CB -0.175 38.315 38.487 0.005 0.000 0.977 147 N HN 0.416 nan 8.380 nan 0.000 0.434 148 I N 0.682 121.209 120.570 -0.071 0.000 2.385 148 I HA -0.103 4.067 4.170 -0.000 0.000 0.244 148 I C 2.364 178.429 176.117 -0.086 0.000 1.089 148 I CA 0.821 62.064 61.300 -0.096 0.000 1.410 148 I CB -1.217 36.704 38.000 -0.132 0.000 1.117 148 I HN 0.098 nan 8.210 nan 0.000 0.429 149 R N 1.805 122.235 120.500 -0.118 0.000 2.170 149 R HA -0.156 4.184 4.340 -0.000 0.000 0.242 149 R C 2.132 178.412 176.300 -0.033 0.000 1.145 149 R CA 1.636 57.683 56.100 -0.088 0.000 0.984 149 R CB -0.115 30.145 30.300 -0.066 0.000 0.869 149 R HN 0.312 nan 8.270 nan 0.000 0.455 150 A N 1.061 123.869 122.820 -0.021 0.000 2.015 150 A HA -0.059 4.261 4.320 -0.000 0.000 0.219 150 A C 1.951 179.531 177.584 -0.006 0.000 1.163 150 A CA 0.897 52.929 52.037 -0.007 0.000 0.646 150 A CB -0.231 18.764 19.000 -0.008 0.000 0.806 150 A HN 0.306 nan 8.150 nan 0.000 0.448 151 I N -1.576 118.982 120.570 -0.020 0.000 2.614 151 I HA -0.039 4.131 4.170 -0.000 0.000 0.258 151 I C 1.074 177.240 176.117 0.082 0.000 1.189 151 I CA 1.195 62.478 61.300 -0.028 0.000 1.462 151 I CB -0.757 37.212 38.000 -0.051 0.000 1.092 151 I HN 0.311 nan 8.210 nan 0.000 0.442 152 R N 0.866 121.430 120.500 0.107 0.000 3.066 152 R HA 0.185 4.525 4.340 -0.000 0.000 0.201 152 R C -0.508 175.822 176.300 0.051 0.000 1.606 152 R CA -0.209 56.003 56.100 0.186 0.000 1.062 152 R CB 0.241 30.736 30.300 0.325 0.000 1.545 152 R HN -0.050 nan 8.270 nan 0.000 0.543 153 K N 2.093 122.499 120.400 0.010 0.000 2.455 153 K HA 0.057 4.377 4.320 -0.000 0.000 0.269 153 K C -2.116 174.391 176.600 -0.155 0.000 0.972 153 K CA -1.025 55.216 56.287 -0.077 0.000 0.938 153 K CB 0.254 32.728 32.500 -0.045 0.000 0.931 153 K HN 0.237 nan 8.250 nan 0.000 0.507 154 P HA -0.036 nan 4.420 nan 0.000 0.264 154 P C -0.563 176.649 177.300 -0.146 0.000 1.229 154 P CA 0.145 63.017 63.100 -0.380 0.000 0.780 154 P CB 0.640 32.027 31.700 -0.521 0.000 0.808 155 S N 3.567 119.215 115.700 -0.087 0.000 2.546 155 S HA 0.113 4.583 4.470 -0.000 0.000 0.290 155 S C 1.413 175.930 174.600 -0.139 0.000 1.262 155 S CA -0.063 58.081 58.200 -0.093 0.000 1.083 155 S CB -0.237 62.913 63.200 -0.084 0.000 0.859 155 S HN 0.469 nan 8.310 nan 0.000 0.495 156 A N 5.023 127.704 122.820 -0.231 0.000 2.235 156 A HA 0.193 4.513 4.320 -0.000 0.000 0.208 156 A C 0.712 178.001 177.584 -0.492 0.000 1.172 156 A CA 0.426 52.260 52.037 -0.338 0.000 0.786 156 A CB -0.368 18.385 19.000 -0.412 0.000 0.804 156 A HN 0.937 nan 8.150 nan 0.000 0.479 157 Y N -0.346 119.796 120.300 -0.263 0.000 2.445 157 Y HA 0.212 4.762 4.550 0.000 0.000 0.247 157 Y C 0.888 176.546 175.900 -0.404 0.000 1.129 157 Y CA 0.075 57.973 58.100 -0.336 0.000 1.251 157 Y CB 0.236 38.467 38.460 -0.382 0.000 1.176 157 Y HN 0.660 nan 8.280 nan 0.000 0.522 158 H N -3.112 116.028 119.070 0.116 0.000 2.831 158 H HA 0.197 4.753 4.556 -0.000 0.000 0.263 158 H C -1.112 174.248 175.328 0.054 0.000 1.457 158 H CA -1.042 55.046 56.048 0.067 0.000 1.130 158 H CB 0.367 30.160 29.762 0.052 0.000 1.789 158 H HN -0.063 nan 8.280 nan 0.000 0.511 159 E N 1.376 121.706 120.200 0.217 0.000 2.129 159 E HA 0.366 4.716 4.350 -0.000 0.000 0.283 159 E C -0.621 176.033 176.600 0.091 0.000 1.080 159 E CA 0.023 56.503 56.400 0.133 0.000 0.867 159 E CB 1.053 30.753 29.700 -0.001 0.000 1.056 159 E HN 0.220 nan 8.360 nan 0.000 0.404 160 K N 0.904 121.376 120.400 0.120 0.000 2.615 160 K HA 0.529 4.849 4.320 -0.000 0.000 0.291 160 K C -0.453 176.100 176.600 -0.078 0.000 1.017 160 K CA -0.344 55.841 56.287 -0.170 0.000 0.882 160 K CB 2.056 34.344 32.500 -0.355 0.000 1.522 160 K HN 0.623 nan 8.250 nan 0.000 0.412 161 G N 0.902 109.567 108.800 -0.225 0.000 2.888 161 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.441 161 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.441 161 G C -0.335 174.575 174.900 0.017 0.000 1.461 161 G CA -0.242 44.856 45.100 -0.004 0.000 0.897 161 G HN 0.610 nan 8.290 nan 0.000 0.547 162 I N -1.454 119.102 120.570 -0.023 0.000 2.662 162 I HA 0.761 4.931 4.170 -0.000 0.000 0.291 162 I C -0.420 175.606 176.117 -0.150 0.000 1.046 162 I CA -0.742 60.571 61.300 0.021 0.000 1.361 162 I CB 0.811 38.809 38.000 -0.002 0.000 1.429 162 I HN 0.502 nan 8.210 nan 0.000 0.558 163 Y N 3.014 123.321 120.300 0.013 0.000 2.512 163 Y HA 0.393 4.943 4.550 -0.000 0.000 0.348 163 Y C 0.407 176.340 175.900 0.055 0.000 0.990 163 Y CA -0.663 57.474 58.100 0.062 0.000 1.033 163 Y CB 1.339 39.837 38.460 0.063 0.000 1.259 163 Y HN 0.415 nan 8.280 nan 0.000 0.461 164 Y N 1.357 121.748 120.300 0.152 0.000 2.044 164 Y HA -0.014 4.536 4.550 -0.000 0.000 0.264 164 Y C 1.785 177.745 175.900 0.101 0.000 1.111 164 Y CA 2.675 60.834 58.100 0.098 0.000 1.088 164 Y CB -0.185 38.316 38.460 0.068 0.000 0.981 164 Y HN 0.680 nan 8.280 nan 0.000 0.478 165 A N -1.700 121.297 122.820 0.294 0.000 2.383 165 A HA 0.330 4.650 4.320 -0.000 0.000 0.217 165 A C 0.668 178.324 177.584 0.120 0.000 2.814 165 A CA 0.216 52.349 52.037 0.160 0.000 1.533 165 A CB -1.153 17.925 19.000 0.131 0.000 0.389 165 A HN 0.417 nan 8.150 nan 0.000 0.541 166 G N 0.003 108.894 108.800 0.151 0.000 2.547 166 G HA2 0.502 4.462 3.960 -0.000 0.000 0.291 166 G HA3 0.502 4.462 3.960 -0.000 0.000 0.291 166 G C -0.061 174.890 174.900 0.084 0.000 1.211 166 G CA -0.405 44.748 45.100 0.089 0.000 0.950 166 G HN 0.443 nan 8.290 nan 0.000 0.504 167 E N 0.518 120.748 120.200 0.049 0.000 2.458 167 E HA 0.072 4.422 4.350 -0.000 0.000 0.264 167 E C -1.836 174.801 176.600 0.062 0.000 1.097 167 E CA -0.520 55.900 56.400 0.033 0.000 0.973 167 E CB 0.108 29.819 29.700 0.019 0.000 0.963 167 E HN 0.285 nan 8.360 nan 0.000 0.451 168 P HA -0.014 nan 4.420 nan 0.000 0.282 168 P C 0.379 177.725 177.300 0.077 0.000 1.249 168 P CA -0.178 62.946 63.100 0.040 0.000 0.806 168 P CB 1.349 33.025 31.700 -0.040 0.000 0.984 169 V N 2.930 122.925 119.914 0.135 0.000 2.759 169 V HA -0.124 3.996 4.120 -0.000 0.000 0.256 169 V C 0.932 177.029 176.094 0.005 0.000 1.080 169 V CA 1.113 63.447 62.300 0.056 0.000 1.101 169 V CB -1.061 30.785 31.823 0.039 0.000 0.698 169 V HN 0.762 nan 8.190 nan 0.000 0.477 170 R N 0.000 120.512 120.500 0.019 0.000 2.786 170 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 170 R CA 0.000 56.104 56.100 0.007 0.000 0.921 170 R CB 0.000 30.301 30.300 0.001 0.000 0.687 170 R HN 0.000 nan 8.270 nan 0.000 0.535