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 1zgl_1_T DATA FIRST_RESID -1 DATA SEQUENCE GGGGGVTQTP RYLIKTRGQQ VTLScSPISG HRSVSWYQQT PGQGLQFLFE DATA SEQUENCE YFNETQRNKG NFPGXRFSGR QFSNSRSEMN VSTLELGDSA LYLcASSLAD DATA SEQUENCE RVNTEXXAFF GQGTRLTVVE DLKNVFPPEV XVFXXXXXEI SHTQXATLVc DATA SEQUENCE LATGFYPDHV ELSWWVNXXX VHSGVSTDPQ PLKEQPALND SRYSLSSRXX DATA SEQUENCE XXATXWQNPR XHFRcQVQFY GLSENDEWTQ DRAKPVTQIV SXXXWGXAD 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 -1 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 -1 G C 0.000 174.915 174.900 0.025 0.000 0.946 -1 G CA 0.000 45.116 45.100 0.027 0.000 0.502 0 G N -0.698 108.112 108.800 0.016 0.000 2.576 0 G HA2 0.640 4.600 3.960 -0.000 0.000 0.290 0 G HA3 0.640 4.600 3.960 -0.000 0.000 0.290 0 G C 0.315 175.217 174.900 0.004 0.000 1.442 0 G CA 0.386 45.492 45.100 0.011 0.000 0.792 0 G HN 0.917 nan 8.290 nan 0.000 0.491 1 G N -0.823 107.978 108.800 0.001 0.000 2.466 1 G HA2 0.426 4.386 3.960 -0.000 0.000 0.279 1 G HA3 0.426 4.386 3.960 -0.000 0.000 0.279 1 G C 1.439 176.330 174.900 -0.015 0.000 1.410 1 G CA 0.706 45.804 45.100 -0.003 0.000 1.065 1 G HN 1.463 nan 8.290 nan 0.000 0.547 2 G N -1.009 107.779 108.800 -0.020 0.000 2.403 2 G HA2 0.322 4.282 3.960 -0.000 0.000 0.216 2 G HA3 0.322 4.282 3.960 -0.000 0.000 0.216 2 G C 0.947 175.806 174.900 -0.068 0.000 1.154 2 G CA 1.362 46.441 45.100 -0.036 0.000 0.784 2 G HN 0.913 nan 8.290 nan 0.000 0.538 3 G N -0.610 108.150 108.800 -0.066 0.000 2.940 3 G HA2 0.373 4.332 3.960 -0.000 0.000 0.164 3 G HA3 0.373 4.332 3.960 -0.000 0.000 0.164 3 G C -0.430 174.414 174.900 -0.092 0.000 1.326 3 G CA -0.051 44.988 45.100 -0.102 0.000 1.020 3 G HN 0.164 nan 8.290 nan 0.000 0.586 4 V N 1.927 121.794 119.914 -0.079 0.000 2.242 4 V HA 0.203 4.323 4.120 -0.000 0.000 0.242 4 V C 0.885 176.952 176.094 -0.045 0.000 1.240 4 V CA 0.236 62.496 62.300 -0.067 0.000 1.211 4 V CB -0.936 30.859 31.823 -0.048 0.000 1.338 4 V HN 0.717 nan 8.190 nan 0.000 0.499 5 T N 2.421 116.953 114.554 -0.037 0.000 2.723 5 T HA 0.395 4.744 4.350 -0.000 0.000 0.297 5 T C -0.141 174.551 174.700 -0.012 0.000 0.925 5 T CA -0.605 61.485 62.100 -0.017 0.000 1.030 5 T CB 0.645 69.510 68.868 -0.006 0.000 0.905 5 T HN 0.612 nan 8.240 nan 0.000 0.502 6 Q N 2.566 122.359 119.800 -0.012 0.000 2.214 6 Q HA 0.614 4.954 4.340 -0.000 0.000 0.251 6 Q C -0.115 175.896 176.000 0.019 0.000 0.936 6 Q CA -0.870 54.938 55.803 0.008 0.000 0.894 6 Q CB 1.960 30.697 28.738 -0.002 0.000 1.252 6 Q HN 0.958 nan 8.270 nan 0.000 0.448 7 T N -1.481 113.103 114.554 0.050 0.000 3.097 7 T HA 0.488 4.838 4.350 -0.000 0.000 0.332 7 T C -2.896 171.833 174.700 0.048 0.000 1.269 7 T CA -1.601 60.520 62.100 0.035 0.000 1.076 7 T CB 2.046 70.936 68.868 0.038 0.000 1.209 7 T HN 0.303 nan 8.240 nan 0.000 0.474 8 P HA 0.346 nan 4.420 nan 0.000 0.276 8 P C 0.210 177.482 177.300 -0.045 0.000 1.261 8 P CA -0.526 62.573 63.100 -0.001 0.000 0.800 8 P CB 1.334 33.031 31.700 -0.004 0.000 1.066 9 R N 1.129 121.594 120.500 -0.057 0.000 2.107 9 R HA -0.031 4.309 4.340 -0.000 0.000 0.223 9 R C 0.666 176.718 176.300 -0.413 0.000 1.138 9 R CA 1.730 57.717 56.100 -0.188 0.000 0.900 9 R CB -1.728 28.549 30.300 -0.038 0.000 0.814 9 R HN 0.476 nan 8.270 nan 0.000 0.437 10 Y N -1.063 119.070 120.300 -0.279 0.000 2.549 10 Y HA 0.702 5.252 4.550 -0.000 0.000 0.339 10 Y C -0.008 175.733 175.900 -0.265 0.000 1.053 10 Y CA -0.969 56.887 58.100 -0.407 0.000 1.105 10 Y CB 1.746 39.743 38.460 -0.771 0.000 1.258 10 Y HN 0.153 nan 8.280 nan 0.000 0.478 11 L N 2.806 123.975 121.223 -0.090 0.000 2.555 11 L HA 0.612 4.952 4.340 -0.000 0.000 0.264 11 L C -1.167 175.709 176.870 0.009 0.000 0.972 11 L CA -0.786 54.034 54.840 -0.033 0.000 0.876 11 L CB 0.551 42.594 42.059 -0.027 0.000 1.216 11 L HN 0.713 nan 8.230 nan 0.000 0.415 12 I N 3.051 123.629 120.570 0.014 0.000 2.304 12 I HA 0.683 4.853 4.170 -0.000 0.000 0.291 12 I C 0.500 176.634 176.117 0.028 0.000 1.018 12 I CA -0.307 61.020 61.300 0.046 0.000 1.260 12 I CB 1.131 39.149 38.000 0.030 0.000 1.390 12 I HN 0.834 nan 8.210 nan 0.000 0.475 13 K N 3.368 123.791 120.400 0.038 0.000 2.444 13 K HA 0.822 5.142 4.320 -0.000 0.000 0.252 13 K C -0.349 176.276 176.600 0.042 0.000 0.993 13 K CA -0.719 55.585 56.287 0.027 0.000 0.847 13 K CB 1.815 34.318 32.500 0.004 0.000 1.340 13 K HN 0.641 nan 8.250 nan 0.000 0.446 14 T N -1.720 112.856 114.554 0.037 0.000 2.855 14 T HA 0.508 4.857 4.350 -0.000 0.000 0.281 14 T C 0.279 174.997 174.700 0.031 0.000 1.007 14 T CA -0.714 61.414 62.100 0.047 0.000 1.009 14 T CB 1.105 70.005 68.868 0.054 0.000 0.983 14 T HN 0.810 nan 8.240 nan 0.000 0.455 15 R N 1.145 121.667 120.500 0.038 0.000 2.489 15 R HA 0.160 4.500 4.340 -0.000 0.000 0.287 15 R C 1.385 177.690 176.300 0.009 0.000 0.902 15 R CA 2.041 58.155 56.100 0.023 0.000 1.136 15 R CB -0.891 29.428 30.300 0.032 0.000 0.872 15 R HN 1.284 nan 8.270 nan 0.000 0.421 16 G N 2.572 111.367 108.800 -0.008 0.000 2.604 16 G HA2 -0.290 3.669 3.960 -0.000 0.000 0.205 16 G HA3 -0.290 3.669 3.960 -0.000 0.000 0.205 16 G C 0.181 175.064 174.900 -0.028 0.000 1.186 16 G CA 0.179 45.270 45.100 -0.015 0.000 0.753 16 G HN 0.654 nan 8.290 nan 0.000 0.526 17 Q N 0.355 120.139 119.800 -0.026 0.000 2.713 17 Q HA 0.469 4.809 4.340 -0.000 0.000 0.200 17 Q C 0.524 176.487 176.000 -0.062 0.000 1.194 17 Q CA 1.147 56.929 55.803 -0.035 0.000 1.240 17 Q CB -0.047 28.675 28.738 -0.025 0.000 1.902 17 Q HN 0.849 nan 8.270 nan 0.000 0.655 18 Q N -1.811 117.948 119.800 -0.069 0.000 2.378 18 Q HA 0.546 4.886 4.340 -0.000 0.000 0.262 18 Q C -1.793 174.147 176.000 -0.101 0.000 0.978 18 Q CA -0.581 55.161 55.803 -0.101 0.000 0.918 18 Q CB 1.188 29.865 28.738 -0.100 0.000 1.415 18 Q HN 0.306 nan 8.270 nan 0.000 0.409 19 V N 0.980 120.814 119.914 -0.134 0.000 2.975 19 V HA 0.869 4.989 4.120 -0.000 0.000 0.318 19 V C -0.233 175.765 176.094 -0.160 0.000 1.077 19 V CA -0.735 61.485 62.300 -0.134 0.000 1.000 19 V CB 2.035 33.767 31.823 -0.152 0.000 1.066 19 V HN 0.916 nan 8.190 nan 0.000 0.452 20 T N 2.924 117.394 114.554 -0.140 0.000 3.031 20 T HA 0.626 4.975 4.350 -0.000 0.000 0.305 20 T C -1.103 173.521 174.700 -0.128 0.000 0.985 20 T CA -0.262 61.746 62.100 -0.153 0.000 1.008 20 T CB 0.839 69.640 68.868 -0.111 0.000 1.005 20 T HN 0.363 nan 8.240 nan 0.000 0.444 21 L N 2.712 123.829 121.223 -0.176 0.000 2.325 21 L HA 0.793 5.133 4.340 -0.000 0.000 0.278 21 L C 0.523 177.423 176.870 0.049 0.000 1.023 21 L CA -0.504 54.306 54.840 -0.050 0.000 0.811 21 L CB 1.711 43.768 42.059 -0.003 0.000 1.249 21 L HN 0.568 nan 8.230 nan 0.000 0.431 22 S N 1.460 117.266 115.700 0.175 0.000 2.578 22 S HA 0.792 5.262 4.470 -0.000 0.000 0.301 22 S C -0.944 173.844 174.600 0.313 0.000 1.091 22 S CA -0.508 57.827 58.200 0.223 0.000 1.032 22 S CB 1.485 64.745 63.200 0.100 0.000 1.064 22 S HN 0.827 nan 8.310 nan 0.000 0.508 23 c N 3.084 121.843 118.600 0.265 0.000 2.716 23 c HA 0.740 5.310 4.570 -0.000 0.000 0.366 23 c C -0.546 173.564 174.090 0.034 0.000 1.073 23 c CA -0.420 55.953 56.329 0.074 0.000 1.260 23 c CB 0.543 42.940 42.510 -0.188 0.000 1.755 23 c HN 0.904 nan 8.230 nan 0.000 0.475 24 S N 8.146 123.848 115.700 0.003 0.000 2.520 24 S HA 0.636 5.105 4.470 -0.000 0.000 0.324 24 S C -1.879 172.702 174.600 -0.031 0.000 1.069 24 S CA -0.961 57.241 58.200 0.003 0.000 1.121 24 S CB 0.884 64.091 63.200 0.012 0.000 0.971 24 S HN 0.779 nan 8.310 nan 0.000 0.463 25 P HA -0.026 nan 4.420 nan 0.000 0.277 25 P C -0.108 177.116 177.300 -0.126 0.000 1.309 25 P CA -0.040 63.028 63.100 -0.054 0.000 0.908 25 P CB 0.353 32.067 31.700 0.023 0.000 1.178 26 I N -0.732 119.664 120.570 -0.290 0.000 2.428 26 I HA 0.049 4.219 4.170 -0.000 0.000 0.289 26 I C 1.300 177.232 176.117 -0.308 0.000 1.019 26 I CA -0.455 60.573 61.300 -0.453 0.000 1.351 26 I CB 0.699 38.103 38.000 -0.994 0.000 1.412 26 I HN 0.257 nan 8.210 nan 0.000 0.513 27 S N 4.759 120.355 115.700 -0.173 0.000 2.885 27 S HA 0.116 4.586 4.470 -0.000 0.000 0.334 27 S C 1.017 175.599 174.600 -0.030 0.000 1.224 27 S CA 1.046 59.202 58.200 -0.074 0.000 1.080 27 S CB -0.534 62.634 63.200 -0.053 0.000 0.801 27 S HN 1.088 nan 8.310 nan 0.000 0.510 28 G N 4.338 113.161 108.800 0.037 0.000 2.493 28 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.206 28 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.206 28 G C 0.129 175.136 174.900 0.178 0.000 1.109 28 G CA 0.017 45.178 45.100 0.101 0.000 0.689 28 G HN 0.833 nan 8.290 nan 0.000 0.516 29 H N 1.097 120.153 119.070 -0.023 0.000 2.998 29 H HA 0.312 4.868 4.556 -0.000 0.000 0.353 29 H C 1.282 176.641 175.328 0.051 0.000 1.099 29 H CA 0.652 56.697 56.048 -0.005 0.000 1.393 29 H CB 0.521 30.261 29.762 -0.037 0.000 1.343 29 H HN 0.370 nan 8.280 nan 0.000 0.609 30 R N 0.712 121.329 120.500 0.195 0.000 2.476 30 R HA 0.129 4.469 4.340 -0.000 0.000 0.276 30 R C -0.057 176.436 176.300 0.322 0.000 0.941 30 R CA -0.053 56.194 56.100 0.246 0.000 1.088 30 R CB 0.925 31.429 30.300 0.340 0.000 1.216 30 R HN 0.281 nan 8.270 nan 0.000 0.533 31 S N 0.467 116.313 115.700 0.243 0.000 2.526 31 S HA 0.607 5.076 4.470 -0.000 0.000 0.293 31 S C -0.919 173.778 174.600 0.162 0.000 1.092 31 S CA -0.550 57.791 58.200 0.235 0.000 0.980 31 S CB 1.799 65.091 63.200 0.154 0.000 1.048 31 S HN -0.082 nan 8.310 nan 0.000 0.483 32 V N 3.591 123.613 119.914 0.180 0.000 2.709 32 V HA 0.760 4.880 4.120 -0.000 0.000 0.308 32 V C -0.717 175.434 176.094 0.095 0.000 1.062 32 V CA -0.737 61.621 62.300 0.097 0.000 0.901 32 V CB 1.951 33.862 31.823 0.147 0.000 1.003 32 V HN 1.007 nan 8.190 nan 0.000 0.425 33 S N 2.199 117.831 115.700 -0.114 0.000 2.571 33 S HA 0.771 5.241 4.470 -0.000 0.000 0.284 33 S C -1.677 172.668 174.600 -0.425 0.000 1.128 33 S CA -0.809 57.307 58.200 -0.139 0.000 0.970 33 S CB 1.313 64.485 63.200 -0.047 0.000 1.039 33 S HN 0.555 nan 8.310 nan 0.000 0.485 34 W N 1.436 122.480 121.300 -0.426 0.000 2.573 34 W HA 0.687 5.347 4.660 -0.000 0.000 0.326 34 W C -1.090 175.007 176.519 -0.703 0.000 1.049 34 W CA -0.564 56.537 57.345 -0.408 0.000 1.220 34 W CB 0.880 30.225 29.460 -0.192 0.000 1.373 34 W HN 0.644 nan 8.180 nan 0.000 0.507 35 Y N 0.913 121.278 120.300 0.109 0.000 2.462 35 Y HA 0.305 4.855 4.550 -0.000 0.000 0.346 35 Y C -0.110 175.864 175.900 0.122 0.000 0.976 35 Y CA -1.518 56.651 58.100 0.115 0.000 1.044 35 Y CB 2.200 40.811 38.460 0.252 0.000 1.230 35 Y HN 0.331 nan 8.280 nan 0.000 0.455 36 Q N 3.114 123.056 119.800 0.236 0.000 2.431 36 Q HA 0.235 4.575 4.340 -0.000 0.000 0.249 36 Q C -1.074 174.928 176.000 0.004 0.000 1.025 36 Q CA -0.651 55.147 55.803 -0.008 0.000 0.835 36 Q CB 0.912 29.675 28.738 0.041 0.000 1.207 36 Q HN 0.759 nan 8.270 nan 0.000 0.490 37 Q N 2.873 122.652 119.800 -0.036 0.000 2.337 37 Q HA 0.193 4.533 4.340 -0.000 0.000 0.255 37 Q C -1.092 174.879 176.000 -0.048 0.000 0.997 37 Q CA -0.013 55.780 55.803 -0.017 0.000 0.925 37 Q CB 0.746 29.482 28.738 -0.005 0.000 1.212 37 Q HN 0.618 nan 8.270 nan 0.000 0.436 38 T N 1.968 116.508 114.554 -0.024 0.000 2.890 38 T HA 0.462 4.812 4.350 -0.000 0.000 0.295 38 T C -2.618 172.084 174.700 0.004 0.000 0.993 38 T CA -2.107 59.984 62.100 -0.016 0.000 0.979 38 T CB 1.555 70.410 68.868 -0.021 0.000 0.967 38 T HN 0.419 nan 8.240 nan 0.000 0.441 39 P HA 0.345 nan 4.420 nan 0.000 0.259 39 P C 0.605 177.918 177.300 0.022 0.000 1.635 39 P CA 0.238 63.348 63.100 0.016 0.000 1.199 39 P CB -0.355 31.359 31.700 0.023 0.000 1.850 40 G N 0.468 109.280 108.800 0.019 0.000 3.298 40 G HA2 0.323 4.283 3.960 -0.000 0.000 0.226 40 G HA3 0.323 4.283 3.960 -0.000 0.000 0.226 40 G C 0.092 175.005 174.900 0.021 0.000 1.138 40 G CA 0.419 45.532 45.100 0.021 0.000 1.136 40 G HN 0.619 nan 8.290 nan 0.000 0.618 41 Q N -1.272 118.541 119.800 0.021 0.000 7.941 41 Q HA 0.564 4.904 4.340 -0.000 0.000 0.369 41 Q C 1.736 177.752 176.000 0.026 0.000 0.943 41 Q CA 1.544 57.365 55.803 0.030 0.000 0.541 41 Q CB -1.184 27.580 28.738 0.043 0.000 0.167 41 Q HN 2.553 nan 8.270 nan 0.000 0.898 42 G N -0.164 108.649 108.800 0.022 0.000 2.879 42 G HA2 0.368 4.328 3.960 -0.000 0.000 0.686 42 G HA3 0.368 4.328 3.960 -0.000 0.000 0.686 42 G C -0.047 174.867 174.900 0.024 0.000 1.115 42 G CA -0.127 44.979 45.100 0.010 0.000 0.770 42 G HN 1.915 nan 8.290 nan 0.000 0.601 43 L N 0.598 121.826 121.223 0.009 0.000 3.893 43 L HA -0.131 4.209 4.340 -0.000 0.000 0.510 43 L C 1.010 177.935 176.870 0.093 0.000 0.996 43 L CA 2.026 56.881 54.840 0.026 0.000 0.832 43 L CB -0.415 41.598 42.059 -0.078 0.000 0.929 43 L HN 0.965 nan 8.230 nan 0.000 0.765 44 Q N 1.741 121.648 119.800 0.179 0.000 2.241 44 Q HA 0.503 4.843 4.340 -0.000 0.000 0.262 44 Q C -0.856 175.322 176.000 0.297 0.000 1.014 44 Q CA -0.894 55.023 55.803 0.189 0.000 0.885 44 Q CB 1.499 30.355 28.738 0.197 0.000 1.311 44 Q HN 0.450 nan 8.270 nan 0.000 0.461 45 F N 2.935 122.853 119.950 -0.052 0.000 2.408 45 F HA 0.212 4.739 4.527 -0.000 0.000 0.344 45 F C -0.097 175.311 175.800 -0.653 0.000 1.112 45 F CA -0.741 57.158 58.000 -0.168 0.000 1.096 45 F CB 0.671 39.624 39.000 -0.078 0.000 1.129 45 F HN 0.521 nan 8.300 nan 0.000 0.486 46 L N 4.901 125.270 121.223 -1.423 0.000 2.117 46 L HA 0.225 4.565 4.340 -0.000 0.000 0.200 46 L C -0.334 175.405 176.870 -1.886 0.000 1.110 46 L CA 1.132 54.985 54.840 -1.645 0.000 0.774 46 L CB -0.885 40.252 42.059 -1.537 0.000 0.934 46 L HN 0.659 nan 8.230 nan 0.000 0.456 47 F N -2.470 116.681 119.950 -1.333 0.000 2.799 47 F HA 0.582 5.108 4.527 -0.000 0.000 0.316 47 F C -0.603 174.775 175.800 -0.704 0.000 1.155 47 F CA -1.641 55.773 58.000 -0.976 0.000 0.916 47 F CB 0.870 39.571 39.000 -0.497 0.000 1.294 47 F HN -0.136 nan 8.300 nan 0.000 0.447 48 E N 0.662 120.719 120.200 -0.238 0.000 2.266 48 E HA 0.498 4.848 4.350 -0.000 0.000 0.268 48 E C -2.241 174.035 176.600 -0.540 0.000 0.879 48 E CA -0.611 55.673 56.400 -0.193 0.000 0.762 48 E CB 2.449 32.238 29.700 0.148 0.000 1.199 48 E HN 0.714 nan 8.360 nan 0.000 0.422 49 Y N 2.339 122.765 120.300 0.210 0.000 2.462 49 Y HA 0.595 5.145 4.550 -0.000 0.000 0.346 49 Y C -0.589 175.457 175.900 0.244 0.000 0.976 49 Y CA -1.044 57.162 58.100 0.177 0.000 1.044 49 Y CB 1.914 40.442 38.460 0.112 0.000 1.230 49 Y HN 0.413 nan 8.280 nan 0.000 0.455 50 F N 1.087 121.151 119.950 0.190 0.000 2.615 50 F HA 0.286 4.813 4.527 -0.000 0.000 0.312 50 F C 0.096 175.962 175.800 0.110 0.000 1.119 50 F CA -0.877 57.196 58.000 0.120 0.000 0.979 50 F CB 1.716 40.761 39.000 0.074 0.000 1.266 50 F HN 0.532 nan 8.300 nan 0.000 0.444 51 N N 4.228 122.468 118.700 -0.766 0.000 2.710 51 N HA -0.247 4.493 4.740 -0.000 0.000 0.249 51 N C 0.046 175.433 175.510 -0.205 0.000 1.059 51 N CA 2.034 54.720 53.050 -0.606 0.000 0.720 51 N CB -1.928 36.049 38.487 -0.851 0.000 0.983 51 N HN 1.406 nan 8.380 nan 0.000 0.544 52 E N -4.220 115.940 120.200 -0.065 0.000 2.269 52 E HA -0.322 4.027 4.350 -0.000 0.000 0.223 52 E C 0.206 176.844 176.600 0.063 0.000 1.244 52 E CA 1.524 57.937 56.400 0.021 0.000 0.713 52 E CB -2.502 27.206 29.700 0.014 0.000 1.178 52 E HN 0.809 nan 8.360 nan 0.000 0.370 53 T N -0.799 113.839 114.554 0.140 0.000 2.969 53 T HA 0.030 4.380 4.350 -0.000 0.000 0.258 53 T C 0.341 175.177 174.700 0.226 0.000 0.962 53 T CA 0.291 62.481 62.100 0.149 0.000 0.903 53 T CB 0.553 69.483 68.868 0.103 0.000 1.177 53 T HN 0.481 nan 8.240 nan 0.000 0.511 54 Q N 1.635 121.639 119.800 0.340 0.000 2.422 54 Q HA -0.201 4.138 4.340 -0.000 0.000 0.313 54 Q C 0.099 176.145 176.000 0.075 0.000 1.308 54 Q CA 0.171 56.056 55.803 0.136 0.000 0.841 54 Q CB -0.280 28.607 28.738 0.249 0.000 0.948 54 Q HN 0.415 nan 8.270 nan 0.000 0.307 55 R N 2.366 122.898 120.500 0.053 0.000 2.210 55 R HA 0.219 4.559 4.340 -0.000 0.000 0.203 55 R C 0.575 176.913 176.300 0.063 0.000 1.010 55 R CA 1.098 57.243 56.100 0.074 0.000 1.008 55 R CB 0.393 30.744 30.300 0.087 0.000 0.923 55 R HN 0.540 nan 8.270 nan 0.000 0.469 56 N N -0.810 117.932 118.700 0.070 0.000 2.369 56 N HA 0.147 4.887 4.740 -0.000 0.000 0.287 56 N C -0.130 175.474 175.510 0.157 0.000 1.067 56 N CA -0.027 53.106 53.050 0.138 0.000 0.888 56 N CB 1.378 39.988 38.487 0.204 0.000 1.616 56 N HN -0.006 nan 8.380 nan 0.000 0.482 57 K N 2.073 122.551 120.400 0.129 0.000 2.400 57 K HA 0.265 4.585 4.320 -0.000 0.000 0.194 57 K C 1.088 177.698 176.600 0.016 0.000 1.033 57 K CA 0.905 57.254 56.287 0.103 0.000 1.021 57 K CB -0.778 31.781 32.500 0.098 0.000 0.808 57 K HN 0.952 nan 8.250 nan 0.000 0.505 58 G N 0.466 109.322 108.800 0.094 0.000 2.601 58 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.261 58 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.261 58 G C 0.257 175.086 174.900 -0.118 0.000 1.289 58 G CA 0.167 45.284 45.100 0.028 0.000 0.920 58 G HN 0.649 nan 8.290 nan 0.000 0.571 59 N N -0.837 117.667 118.700 -0.327 0.000 2.592 59 N HA 0.626 5.366 4.740 -0.000 0.000 0.290 59 N C 0.846 176.263 175.510 -0.155 0.000 1.364 59 N CA 0.304 53.221 53.050 -0.222 0.000 0.878 59 N CB -0.094 38.276 38.487 -0.196 0.000 1.104 59 N HN 0.921 nan 8.380 nan 0.000 0.485 60 F N -1.588 118.280 119.950 -0.138 0.000 2.176 60 F HA -0.211 4.316 4.527 -0.000 0.000 0.326 60 F C -2.004 173.811 175.800 0.024 0.000 1.164 60 F CA -0.968 56.911 58.000 -0.201 0.000 0.945 60 F CB -1.053 37.558 39.000 -0.649 0.000 4.064 60 F HN 0.409 nan 8.300 nan 0.000 0.208 61 P HA 0.348 nan 4.420 nan 0.000 0.310 61 P C 0.054 177.570 177.300 0.361 0.000 1.309 61 P CA 0.186 63.472 63.100 0.309 0.000 0.769 61 P CB 0.506 32.354 31.700 0.246 0.000 1.327 65 F N 3.733 123.740 119.950 0.095 0.000 2.405 65 F HA 0.572 5.099 4.527 -0.000 0.000 0.355 65 F C 0.821 176.734 175.800 0.188 0.000 1.121 65 F CA -0.304 57.797 58.000 0.168 0.000 1.112 65 F CB 1.724 40.904 39.000 0.299 0.000 1.126 65 F HN 0.138 nan 8.300 nan 0.000 0.481 66 S N 1.740 117.567 115.700 0.211 0.000 2.740 66 S HA 1.029 5.499 4.470 -0.000 0.000 0.300 66 S C -0.487 173.878 174.600 -0.392 0.000 1.147 66 S CA -0.560 57.609 58.200 -0.051 0.000 0.871 66 S CB 2.087 65.233 63.200 -0.090 0.000 1.173 66 S HN 1.017 nan 8.310 nan 0.000 0.510 67 G N -0.503 107.934 108.800 -0.604 0.000 2.506 67 G HA2 0.659 4.619 3.960 -0.000 0.000 0.292 67 G HA3 0.659 4.619 3.960 -0.000 0.000 0.292 67 G C -1.795 172.612 174.900 -0.822 0.000 1.425 67 G CA -0.840 43.774 45.100 -0.811 0.000 0.788 67 G HN 0.909 nan 8.290 nan 0.000 0.490 68 R N -0.465 119.416 120.500 -1.032 0.000 2.687 68 R HA 0.573 4.912 4.340 -0.000 0.000 0.265 68 R C -1.900 173.789 176.300 -1.019 0.000 1.048 68 R CA -0.681 54.830 56.100 -0.981 0.000 0.884 68 R CB 1.697 31.736 30.300 -0.435 0.000 1.258 68 R HN 0.668 nan 8.270 nan 0.000 0.469 69 Q N 3.489 122.853 119.800 -0.726 0.000 2.333 69 Q HA 0.389 4.729 4.340 -0.000 0.000 0.267 69 Q C -1.426 174.513 176.000 -0.101 0.000 1.012 69 Q CA -0.702 54.859 55.803 -0.403 0.000 0.824 69 Q CB 1.057 29.738 28.738 -0.096 0.000 1.290 69 Q HN 0.385 nan 8.270 nan 0.000 0.449 70 F N 0.684 120.588 119.950 -0.078 0.000 2.408 70 F HA 0.230 4.757 4.527 -0.000 0.000 0.325 70 F C 1.814 177.588 175.800 -0.044 0.000 1.082 70 F CA -0.765 57.197 58.000 -0.063 0.000 1.032 70 F CB 1.079 40.048 39.000 -0.051 0.000 1.259 70 F HN 0.732 nan 8.300 nan 0.000 0.503 71 S N 1.322 117.116 115.700 0.158 0.000 2.399 71 S HA -0.306 4.163 4.470 -0.000 0.000 0.235 71 S C 1.198 175.831 174.600 0.055 0.000 1.063 71 S CA 2.219 60.453 58.200 0.058 0.000 1.070 71 S CB -1.091 62.116 63.200 0.012 0.000 0.904 71 S HN 0.763 nan 8.310 nan 0.000 0.456 72 N N -0.158 118.592 118.700 0.083 0.000 2.421 72 N HA 0.111 4.851 4.740 -0.000 0.000 0.201 72 N C 0.798 176.351 175.510 0.071 0.000 1.198 72 N CA 0.795 53.885 53.050 0.065 0.000 0.838 72 N CB 0.196 38.721 38.487 0.064 0.000 1.011 72 N HN 0.620 nan 8.380 nan 0.000 0.463 73 S N -0.570 115.176 115.700 0.076 0.000 2.261 73 S HA -0.310 4.160 4.470 -0.000 0.000 0.247 73 S C 0.468 175.106 174.600 0.063 0.000 1.195 73 S CA 0.259 58.503 58.200 0.073 0.000 1.464 73 S CB -1.657 61.590 63.200 0.078 0.000 1.835 73 S HN 0.644 nan 8.310 nan 0.000 0.598 74 R N 1.679 122.219 120.500 0.066 0.000 2.817 74 R HA 0.447 4.787 4.340 -0.000 0.000 0.264 74 R C 0.173 176.415 176.300 -0.096 0.000 1.009 74 R CA 1.089 57.208 56.100 0.031 0.000 1.133 74 R CB 0.375 30.730 30.300 0.090 0.000 1.013 74 R HN 0.502 nan 8.270 nan 0.000 0.453 75 S N 0.483 116.130 115.700 -0.088 0.000 2.618 75 S HA 0.414 4.883 4.470 -0.000 0.000 0.277 75 S C -1.806 172.729 174.600 -0.108 0.000 1.138 75 S CA -0.839 57.261 58.200 -0.166 0.000 0.844 75 S CB 1.547 64.869 63.200 0.202 0.000 1.127 75 S HN 0.616 nan 8.310 nan 0.000 0.474 76 E N 1.784 121.797 120.200 -0.310 0.000 2.331 76 E HA 0.397 4.747 4.350 -0.000 0.000 0.275 76 E C -1.285 175.015 176.600 -0.499 0.000 0.895 76 E CA -0.673 55.550 56.400 -0.294 0.000 0.753 76 E CB 2.413 31.909 29.700 -0.340 0.000 1.216 76 E HN 0.602 nan 8.360 nan 0.000 0.434 77 M N 2.523 121.728 119.600 -0.659 0.000 2.535 77 M HA 0.393 4.873 4.480 -0.000 0.000 0.314 77 M C -1.596 174.439 176.300 -0.441 0.000 1.153 77 M CA -0.607 54.216 55.300 -0.796 0.000 0.924 77 M CB 1.966 33.654 32.600 -1.519 0.000 1.710 77 M HN 0.479 nan 8.290 nan 0.000 0.451 78 N N 3.316 121.844 118.700 -0.287 0.000 2.478 78 N HA 0.403 5.142 4.740 -0.000 0.000 0.291 78 N C -2.035 173.369 175.510 -0.177 0.000 1.090 78 N CA -0.319 52.602 53.050 -0.216 0.000 0.911 78 N CB 1.973 40.349 38.487 -0.184 0.000 1.546 78 N HN 0.535 nan 8.380 nan 0.000 0.500 79 V N 1.004 120.769 119.914 -0.248 0.000 2.427 79 V HA 0.683 4.803 4.120 -0.000 0.000 0.286 79 V C 0.237 176.149 176.094 -0.302 0.000 1.034 79 V CA -0.576 61.495 62.300 -0.381 0.000 0.893 79 V CB 1.089 32.651 31.823 -0.435 0.000 0.982 79 V HN 0.545 nan 8.190 nan 0.000 0.452 80 S N 2.902 118.414 115.700 -0.314 0.000 2.509 80 S HA 0.623 5.092 4.470 -0.000 0.000 0.297 80 S C 0.392 174.879 174.600 -0.188 0.000 1.118 80 S CA 0.104 58.183 58.200 -0.201 0.000 1.074 80 S CB 1.357 64.469 63.200 -0.146 0.000 1.038 80 S HN 1.746 nan 8.310 nan 0.000 0.498 81 T N 0.052 114.530 114.554 -0.126 0.000 3.357 81 T HA -0.196 4.154 4.350 -0.000 0.000 0.422 81 T C 0.115 174.750 174.700 -0.108 0.000 0.768 81 T CA -0.014 62.029 62.100 -0.094 0.000 2.153 81 T CB -2.186 66.638 68.868 -0.073 0.000 1.688 81 T HN 0.540 nan 8.240 nan 0.000 0.659 82 L N 0.701 121.859 121.223 -0.107 0.000 2.536 82 L HA 0.176 4.516 4.340 -0.000 0.000 0.294 82 L C 1.245 178.089 176.870 -0.043 0.000 1.257 82 L CA 0.599 55.384 54.840 -0.091 0.000 0.850 82 L CB 0.119 42.142 42.059 -0.059 0.000 1.105 82 L HN 0.603 nan 8.230 nan 0.000 0.517 83 E N 0.991 121.180 120.200 -0.019 0.000 2.339 83 E HA 0.282 4.631 4.350 -0.000 0.000 0.262 83 E C 0.530 177.154 176.600 0.040 0.000 0.934 83 E CA -0.893 55.514 56.400 0.012 0.000 0.802 83 E CB 1.765 31.474 29.700 0.015 0.000 1.275 83 E HN 0.459 nan 8.360 nan 0.000 0.427 84 L N 0.386 121.638 121.223 0.050 0.000 2.156 84 L HA 0.009 4.349 4.340 -0.000 0.000 0.208 84 L C 1.664 178.581 176.870 0.078 0.000 1.095 84 L CA 1.058 55.940 54.840 0.070 0.000 0.770 84 L CB -0.365 41.734 42.059 0.068 0.000 0.914 84 L HN 0.685 nan 8.230 nan 0.000 0.439 85 G N -0.719 108.120 108.800 0.065 0.000 3.375 85 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.247 85 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.247 85 G C 0.381 175.328 174.900 0.078 0.000 1.343 85 G CA -0.051 45.087 45.100 0.064 0.000 1.368 85 G HN 0.263 nan 8.290 nan 0.000 0.549 86 D N -0.510 119.958 120.400 0.113 0.000 2.479 86 D HA 0.042 4.682 4.640 -0.000 0.000 0.221 86 D C 0.922 177.361 176.300 0.233 0.000 1.104 86 D CA 0.086 54.198 54.000 0.186 0.000 0.849 86 D CB 0.421 41.340 40.800 0.198 0.000 1.072 86 D HN 0.084 nan 8.370 nan 0.000 0.502 87 S N 1.236 117.043 115.700 0.177 0.000 2.670 87 S HA 0.409 4.879 4.470 -0.000 0.000 0.308 87 S C 0.297 174.984 174.600 0.144 0.000 1.232 87 S CA -0.035 58.279 58.200 0.189 0.000 1.126 87 S CB 0.371 63.666 63.200 0.157 0.000 0.897 87 S HN 0.365 nan 8.310 nan 0.000 0.508 88 A N 3.254 126.168 122.820 0.158 0.000 2.566 88 A HA 0.601 4.920 4.320 -0.000 0.000 0.290 88 A C -1.334 176.253 177.584 0.006 0.000 1.071 88 A CA -0.829 51.207 52.037 -0.002 0.000 0.658 88 A CB 0.715 19.601 19.000 -0.189 0.000 1.285 88 A HN 0.660 nan 8.150 nan 0.000 0.427 89 L N 1.073 122.277 121.223 -0.031 0.000 2.290 89 L HA 0.522 4.861 4.340 -0.000 0.000 0.284 89 L C -1.418 175.441 176.870 -0.018 0.000 1.078 89 L CA -0.459 54.409 54.840 0.047 0.000 0.815 89 L CB 0.404 42.492 42.059 0.048 0.000 1.162 89 L HN 0.711 nan 8.230 nan 0.000 0.435 90 Y N 5.750 126.156 120.300 0.176 0.000 2.454 90 Y HA 0.347 4.897 4.550 -0.000 0.000 0.345 90 Y C -0.006 176.055 175.900 0.268 0.000 0.970 90 Y CA -0.369 57.894 58.100 0.273 0.000 1.204 90 Y CB 0.909 39.563 38.460 0.323 0.000 1.122 90 Y HN 0.423 nan 8.280 nan 0.000 0.514 91 L N 3.518 124.944 121.223 0.338 0.000 2.357 91 L HA 0.496 4.836 4.340 -0.000 0.000 0.273 91 L C -0.337 176.524 176.870 -0.015 0.000 1.080 91 L CA -0.679 54.308 54.840 0.245 0.000 0.803 91 L CB 1.236 43.575 42.059 0.466 0.000 1.174 91 L HN 0.636 nan 8.230 nan 0.000 0.443 92 c N 2.974 121.414 118.600 -0.267 0.000 2.408 92 c HA 0.888 5.458 4.570 -0.000 0.000 0.321 92 c C -0.026 173.764 174.090 -0.499 0.000 1.245 92 c CA -0.420 55.526 56.329 -0.638 0.000 1.523 92 c CB 0.466 42.437 42.510 -0.899 0.000 2.178 92 c HN 0.879 nan 8.230 nan 0.000 0.488 93 A N 4.190 126.673 122.820 -0.561 0.000 2.365 93 A HA 0.890 5.210 4.320 -0.000 0.000 0.318 93 A C -0.348 177.156 177.584 -0.134 0.000 1.091 93 A CA -0.159 51.636 52.037 -0.404 0.000 0.763 93 A CB 1.565 20.144 19.000 -0.702 0.000 1.248 93 A HN 1.560 nan 8.150 nan 0.000 0.442 94 S N 1.014 116.753 115.700 0.065 0.000 2.599 94 S HA 0.918 5.388 4.470 -0.000 0.000 0.294 94 S C -0.425 174.423 174.600 0.414 0.000 1.094 94 S CA 0.310 58.627 58.200 0.196 0.000 0.931 94 S CB 1.678 64.965 63.200 0.145 0.000 1.093 94 S HN 2.320 nan 8.310 nan 0.000 0.488 95 S N 1.924 117.774 115.700 0.250 0.000 2.567 95 S HA 0.411 4.881 4.470 -0.000 0.000 0.270 95 S C 0.077 174.399 174.600 -0.464 0.000 1.152 95 S CA -0.912 57.148 58.200 -0.232 0.000 0.835 95 S CB 0.446 63.651 63.200 0.009 0.000 1.115 95 S HN 0.547 nan 8.310 nan 0.000 0.459 96 L N 1.284 122.112 121.223 -0.658 0.000 2.549 96 L HA 0.181 4.520 4.340 -0.000 0.000 0.229 96 L C 2.313 179.095 176.870 -0.146 0.000 1.158 96 L CA 1.791 56.425 54.840 -0.344 0.000 0.842 96 L CB -2.195 39.696 42.059 -0.280 0.000 0.952 96 L HN 1.480 nan 8.230 nan 0.000 0.452 97 A N -1.533 121.188 122.820 -0.166 0.000 3.396 97 A HA -0.281 4.038 4.320 -0.000 0.000 0.267 97 A C 1.209 178.643 177.584 -0.250 0.000 1.139 97 A CA 1.189 53.074 52.037 -0.254 0.000 1.115 97 A CB -1.591 17.195 19.000 -0.358 0.000 1.133 97 A HN 0.387 nan 8.150 nan 0.000 0.920 98 D N 0.181 120.490 120.400 -0.152 0.000 1.392 98 D HA 0.124 4.764 4.640 -0.000 0.000 0.319 98 D C 0.948 177.184 176.300 -0.107 0.000 1.214 98 D CA 0.975 54.911 54.000 -0.107 0.000 1.004 98 D CB -0.202 40.551 40.800 -0.077 0.000 1.823 98 D HN 0.527 nan 8.370 nan 0.000 0.586 99 R N -0.591 119.867 120.500 -0.071 0.000 3.191 99 R HA -0.132 4.208 4.340 -0.000 0.000 0.178 99 R C -0.628 175.634 176.300 -0.064 0.000 0.854 99 R CA 0.128 56.195 56.100 -0.055 0.000 0.839 99 R CB -1.224 29.054 30.300 -0.037 0.000 1.038 99 R HN 0.099 nan 8.270 nan 0.000 0.321 100 V N 4.674 124.559 119.914 -0.049 0.000 2.313 100 V HA 0.121 4.241 4.120 -0.000 0.000 0.252 100 V C 0.411 176.478 176.094 -0.046 0.000 1.112 100 V CA -0.084 62.187 62.300 -0.049 0.000 0.984 100 V CB -0.865 30.936 31.823 -0.036 0.000 1.157 100 V HN 0.869 nan 8.190 nan 0.000 0.493 101 N N 2.472 121.138 118.700 -0.056 0.000 3.786 101 N HA -0.140 4.599 4.740 -0.000 0.000 0.262 101 N C -0.041 175.441 175.510 -0.047 0.000 2.006 101 N CA 0.529 53.547 53.050 -0.054 0.000 2.353 101 N CB -0.141 38.317 38.487 -0.049 0.000 0.571 101 N HN 0.760 nan 8.380 nan 0.000 0.516 102 T N 1.604 116.127 114.554 -0.052 0.000 2.439 102 T HA -0.214 4.136 4.350 -0.000 0.000 0.220 102 T C 0.344 175.040 174.700 -0.007 0.000 0.978 102 T CA 0.580 62.660 62.100 -0.033 0.000 1.282 102 T CB 0.262 69.109 68.868 -0.034 0.000 1.010 102 T HN 0.357 nan 8.240 nan 0.000 0.402 107 F N 2.621 122.663 119.950 0.153 0.000 2.593 107 F HA 0.424 4.950 4.527 -0.000 0.000 0.336 107 F C 0.012 175.920 175.800 0.180 0.000 1.491 107 F CA -0.604 57.503 58.000 0.179 0.000 1.114 107 F CB 0.451 39.550 39.000 0.164 0.000 1.468 107 F HN 0.582 nan 8.300 nan 0.000 0.579 108 F N 0.805 120.813 119.950 0.096 0.000 2.596 108 F HA 0.100 4.627 4.527 -0.000 0.000 0.342 108 F C 1.418 177.243 175.800 0.041 0.000 1.074 108 F CA 0.895 58.926 58.000 0.053 0.000 1.309 108 F CB 0.071 39.073 39.000 0.003 0.000 0.970 108 F HN 0.288 nan 8.300 nan 0.000 0.623 109 G N 0.459 109.366 108.800 0.178 0.000 2.938 109 G HA2 0.388 4.348 3.960 -0.000 0.000 0.258 109 G HA3 0.388 4.348 3.960 -0.000 0.000 0.258 109 G C -0.168 174.791 174.900 0.098 0.000 1.356 109 G CA -0.526 44.627 45.100 0.088 0.000 1.052 109 G HN 0.536 nan 8.290 nan 0.000 0.550 110 Q N -0.874 118.952 119.800 0.043 0.000 2.444 110 Q HA 0.355 4.695 4.340 -0.000 0.000 0.206 110 Q C 1.220 177.229 176.000 0.015 0.000 0.948 110 Q CA 1.156 56.975 55.803 0.026 0.000 0.946 110 Q CB -0.419 28.316 28.738 -0.005 0.000 1.027 110 Q HN 1.359 nan 8.270 nan 0.000 0.513 111 G N -0.344 108.474 108.800 0.031 0.000 2.750 111 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.228 111 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.228 111 G C -0.439 174.457 174.900 -0.005 0.000 1.367 111 G CA -0.223 44.908 45.100 0.053 0.000 0.871 111 G HN 0.740 nan 8.290 nan 0.000 0.560 112 T N -2.931 111.648 114.554 0.042 0.000 3.170 112 T HA 0.631 4.981 4.350 -0.000 0.000 0.315 112 T C -0.257 174.439 174.700 -0.007 0.000 0.967 112 T CA -0.416 61.652 62.100 -0.054 0.000 1.024 112 T CB 1.863 70.747 68.868 0.027 0.000 1.018 112 T HN 0.856 nan 8.240 nan 0.000 0.449 113 R N 2.127 122.525 120.500 -0.171 0.000 2.537 113 R HA 0.441 4.780 4.340 -0.000 0.000 0.280 113 R C 0.706 177.053 176.300 0.079 0.000 1.058 113 R CA -0.548 55.555 56.100 0.005 0.000 1.057 113 R CB 0.445 30.771 30.300 0.044 0.000 0.973 113 R HN 0.678 nan 8.270 nan 0.000 0.438 114 L N 2.230 123.586 121.223 0.222 0.000 2.471 114 L HA 0.316 4.655 4.340 -0.000 0.000 0.186 114 L C -0.392 176.618 176.870 0.233 0.000 1.191 114 L CA 1.305 56.272 54.840 0.211 0.000 0.835 114 L CB -0.356 41.884 42.059 0.303 0.000 1.092 114 L HN 0.812 nan 8.230 nan 0.000 0.495 115 T N 0.131 114.826 114.554 0.235 0.000 1.803 115 T HA -0.140 4.210 4.350 -0.000 0.000 0.613 115 T C -0.552 174.230 174.700 0.137 0.000 0.923 115 T CA 0.748 62.957 62.100 0.183 0.000 3.257 115 T CB -1.759 67.211 68.868 0.170 0.000 1.901 115 T HN 0.447 nan 8.240 nan 0.000 0.423 116 V N 5.611 125.602 119.914 0.129 0.000 2.406 116 V HA 0.603 4.723 4.120 -0.000 0.000 0.272 116 V C 0.480 176.647 176.094 0.122 0.000 1.043 116 V CA -0.390 61.971 62.300 0.102 0.000 0.915 116 V CB 1.547 33.421 31.823 0.085 0.000 0.988 116 V HN 0.721 nan 8.190 nan 0.000 0.466 117 V N 7.477 127.459 119.914 0.114 0.000 2.498 117 V HA 0.245 4.365 4.120 -0.000 0.000 0.279 117 V C 1.041 177.219 176.094 0.139 0.000 1.048 117 V CA -0.119 62.280 62.300 0.165 0.000 0.967 117 V CB 1.460 33.372 31.823 0.147 0.000 0.988 117 V HN 1.143 nan 8.190 nan 0.000 0.473 118 E N 3.284 123.575 120.200 0.152 0.000 2.035 118 E HA -0.163 4.187 4.350 -0.000 0.000 0.204 118 E C 0.574 177.229 176.600 0.093 0.000 1.025 118 E CA 1.661 58.122 56.400 0.103 0.000 0.835 118 E CB -0.011 29.743 29.700 0.089 0.000 0.764 118 E HN 0.695 nan 8.360 nan 0.000 0.457 119 D N -1.566 118.902 120.400 0.113 0.000 2.970 119 D HA 0.099 4.739 4.640 -0.000 0.000 0.230 119 D C 0.546 176.926 176.300 0.134 0.000 1.276 119 D CA -0.550 53.511 54.000 0.102 0.000 0.910 119 D CB 1.249 42.095 40.800 0.077 0.000 1.590 119 D HN -0.099 nan 8.370 nan 0.000 0.551 120 L N 3.512 124.814 121.223 0.132 0.000 2.201 120 L HA -0.331 4.009 4.340 -0.000 0.000 0.233 120 L C 2.381 179.385 176.870 0.224 0.000 1.115 120 L CA 2.124 57.068 54.840 0.172 0.000 0.840 120 L CB -1.332 40.847 42.059 0.199 0.000 0.924 120 L HN 0.498 nan 8.230 nan 0.000 0.450 121 K N 0.368 120.892 120.400 0.207 0.000 2.052 121 K HA -0.270 4.049 4.320 -0.000 0.000 0.215 121 K C 1.965 178.649 176.600 0.140 0.000 1.053 121 K CA 2.345 58.745 56.287 0.188 0.000 0.934 121 K CB -1.404 31.163 32.500 0.111 0.000 0.717 121 K HN 0.558 nan 8.250 nan 0.000 0.450 122 N N 0.211 119.041 118.700 0.217 0.000 2.580 122 N HA -0.070 4.670 4.740 -0.000 0.000 0.193 122 N C 0.534 176.305 175.510 0.436 0.000 1.075 122 N CA 1.383 54.637 53.050 0.340 0.000 0.921 122 N CB -0.637 38.049 38.487 0.332 0.000 0.950 122 N HN 0.126 nan 8.380 nan 0.000 0.449 123 V N -0.280 119.740 119.914 0.176 0.000 2.686 123 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 123 V C -0.554 175.476 176.094 -0.106 0.000 1.055 123 V CA -0.119 62.271 62.300 0.151 0.000 1.050 123 V CB 0.523 32.363 31.823 0.029 0.000 0.984 123 V HN 0.423 nan 8.190 nan 0.000 0.482 124 F N 3.434 123.576 119.950 0.320 0.000 2.622 124 F HA 0.456 4.983 4.527 -0.000 0.000 0.318 124 F C -2.616 173.207 175.800 0.038 0.000 1.135 124 F CA -1.736 56.383 58.000 0.198 0.000 1.015 124 F CB 2.289 41.391 39.000 0.171 0.000 1.275 124 F HN 0.310 nan 8.300 nan 0.000 0.457 125 P HA 0.249 nan 4.420 nan 0.000 0.272 125 P C -2.483 174.594 177.300 -0.372 0.000 1.223 125 P CA -0.934 61.868 63.100 -0.498 0.000 0.784 125 P CB 0.431 32.020 31.700 -0.185 0.000 0.923 126 P HA 0.286 nan 4.420 nan 0.000 0.278 126 P C -0.424 176.731 177.300 -0.242 0.000 1.279 126 P CA 0.202 63.033 63.100 -0.448 0.000 0.785 126 P CB 0.218 31.483 31.700 -0.724 0.000 1.134 127 E N -0.743 119.343 120.200 -0.190 0.000 2.272 127 E HA 0.637 4.987 4.350 -0.000 0.000 0.269 127 E C -1.076 175.465 176.600 -0.099 0.000 0.877 127 E CA -0.595 55.743 56.400 -0.103 0.000 0.755 127 E CB 1.381 31.057 29.700 -0.040 0.000 1.192 127 E HN 0.273 nan 8.360 nan 0.000 0.422 138 I N 0.102 120.655 120.570 -0.029 0.000 5.438 138 I HA -0.112 4.057 4.170 -0.000 0.000 0.309 138 I C 1.651 177.779 176.117 0.018 0.000 2.853 138 I CA 3.754 65.036 61.300 -0.029 0.000 1.441 138 I CB -2.350 35.591 38.000 -0.097 0.000 3.106 138 I HN 1.840 nan 8.210 nan 0.000 0.585 139 S N -2.221 113.479 115.700 0.001 0.000 2.450 139 S HA -0.408 4.061 4.470 -0.000 0.000 0.248 139 S C 1.500 176.145 174.600 0.076 0.000 1.240 139 S CA 2.844 61.056 58.200 0.021 0.000 1.532 139 S CB -2.418 60.788 63.200 0.009 0.000 1.941 139 S HN 2.945 nan 8.310 nan 0.000 0.623 140 H N 0.991 120.042 119.070 -0.031 0.000 2.428 140 H HA 0.080 4.636 4.556 -0.000 0.000 0.296 140 H C 1.817 177.133 175.328 -0.021 0.000 1.062 140 H CA 1.923 57.957 56.048 -0.023 0.000 1.350 140 H CB 0.283 30.030 29.762 -0.025 0.000 1.403 140 H HN 0.820 nan 8.280 nan 0.000 0.533 141 T N -2.195 112.431 114.554 0.119 0.000 3.231 141 T HA 0.359 4.708 4.350 -0.000 0.000 0.292 141 T C 0.743 175.454 174.700 0.019 0.000 1.001 141 T CA 0.432 62.558 62.100 0.044 0.000 0.920 141 T CB -0.061 68.767 68.868 -0.067 0.000 1.140 141 T HN 0.684 nan 8.240 nan 0.000 0.525 145 T N -2.567 111.955 114.554 -0.053 0.000 3.578 145 T HA 0.757 5.106 4.350 -0.000 0.000 0.329 145 T C -0.561 174.133 174.700 -0.010 0.000 0.913 145 T CA 0.245 62.313 62.100 -0.053 0.000 1.029 145 T CB -0.149 68.686 68.868 -0.055 0.000 1.045 145 T HN 2.350 nan 8.240 nan 0.000 0.460 146 L N 2.213 123.444 121.223 0.014 0.000 2.341 146 L HA 1.062 5.401 4.340 -0.000 0.000 0.267 146 L C -0.396 176.604 176.870 0.218 0.000 1.009 146 L CA -1.314 53.609 54.840 0.139 0.000 0.819 146 L CB 1.621 43.806 42.059 0.210 0.000 1.323 146 L HN 0.786 nan 8.230 nan 0.000 0.425 147 V N 1.438 121.508 119.914 0.261 0.000 2.409 147 V HA 0.459 4.579 4.120 -0.000 0.000 0.290 147 V C 0.332 176.570 176.094 0.241 0.000 1.017 147 V CA -0.905 61.516 62.300 0.200 0.000 0.841 147 V CB 0.792 32.603 31.823 -0.020 0.000 1.003 147 V HN 1.199 nan 8.190 nan 0.000 0.426 148 c N 5.716 124.464 118.600 0.246 0.000 2.590 148 c HA 0.828 5.398 4.570 -0.000 0.000 0.354 148 c C -0.214 173.898 174.090 0.036 0.000 1.622 148 c CA -0.270 56.121 56.329 0.104 0.000 2.050 148 c CB 0.708 43.094 42.510 -0.206 0.000 1.960 148 c HN 0.867 nan 8.230 nan 0.000 0.550 149 L N 0.659 121.886 121.223 0.007 0.000 2.895 149 L HA 0.434 4.774 4.340 -0.000 0.000 0.256 149 L C -0.946 175.905 176.870 -0.031 0.000 0.942 149 L CA -0.196 54.642 54.840 -0.004 0.000 0.999 149 L CB 1.397 43.463 42.059 0.012 0.000 1.621 149 L HN 0.757 nan 8.230 nan 0.000 0.458 150 A N 1.552 124.337 122.820 -0.058 0.000 3.297 150 A HA 0.539 4.859 4.320 -0.000 0.000 0.304 150 A C 0.212 177.777 177.584 -0.032 0.000 0.963 150 A CA -0.142 51.805 52.037 -0.149 0.000 0.935 150 A CB 0.345 19.131 19.000 -0.357 0.000 1.093 150 A HN 0.613 nan 8.150 nan 0.000 0.480 151 T N -1.337 113.249 114.554 0.053 0.000 2.813 151 T HA 0.493 4.843 4.350 -0.000 0.000 0.297 151 T C 0.880 175.694 174.700 0.190 0.000 1.036 151 T CA 0.345 62.531 62.100 0.142 0.000 1.044 151 T CB 0.937 69.852 68.868 0.078 0.000 0.993 151 T HN 2.135 nan 8.240 nan 0.000 0.535 152 G N 1.917 110.851 108.800 0.224 0.000 2.402 152 G HA2 0.191 4.151 3.960 -0.000 0.000 0.206 152 G HA3 0.191 4.151 3.960 -0.000 0.000 0.206 152 G C -0.517 174.592 174.900 0.349 0.000 0.637 152 G CA 0.011 45.213 45.100 0.171 0.000 0.974 152 G HN 1.944 nan 8.290 nan 0.000 0.308 153 F N 0.708 120.710 119.950 0.087 0.000 2.769 153 F HA 0.784 5.310 4.527 -0.000 0.000 0.313 153 F C -1.361 174.681 175.800 0.403 0.000 1.146 153 F CA -2.634 55.466 58.000 0.167 0.000 0.934 153 F CB 0.699 39.682 39.000 -0.028 0.000 1.283 153 F HN 0.950 nan 8.300 nan 0.000 0.443 154 Y N 2.669 123.141 120.300 0.287 0.000 2.465 154 Y HA 0.611 5.161 4.550 -0.000 0.000 0.323 154 Y C -3.077 173.034 175.900 0.352 0.000 1.191 154 Y CA -1.835 56.382 58.100 0.195 0.000 1.082 154 Y CB 2.321 40.865 38.460 0.139 0.000 1.334 154 Y HN 0.590 nan 8.280 nan 0.000 0.449 155 P HA 0.085 nan 4.420 nan 0.000 0.307 155 P C -0.176 177.004 177.300 -0.200 0.000 1.306 155 P CA 0.163 62.809 63.100 -0.756 0.000 0.742 155 P CB 0.970 32.037 31.700 -1.054 0.000 1.349 156 D N -0.930 119.275 120.400 -0.325 0.000 2.396 156 D HA -0.056 4.584 4.640 -0.000 0.000 0.255 156 D C -0.264 176.035 176.300 -0.001 0.000 1.224 156 D CA 0.254 54.111 54.000 -0.239 0.000 0.894 156 D CB -0.769 39.789 40.800 -0.402 0.000 0.939 156 D HN 0.187 nan 8.370 nan 0.000 0.506 157 H N 0.101 119.310 119.070 0.232 0.000 2.914 157 H HA 0.289 4.845 4.556 -0.000 0.000 0.264 157 H C 0.111 175.600 175.328 0.269 0.000 1.433 157 H CA -0.410 55.682 56.048 0.074 0.000 1.342 157 H CB -0.159 29.483 29.762 -0.201 0.000 1.582 157 H HN -0.099 nan 8.280 nan 0.000 0.525 158 V N -1.549 118.584 119.914 0.364 0.000 2.969 158 V HA 0.747 4.866 4.120 -0.000 0.000 0.304 158 V C -0.230 175.995 176.094 0.219 0.000 1.192 158 V CA -1.115 61.371 62.300 0.311 0.000 0.962 158 V CB 1.477 33.407 31.823 0.178 0.000 1.045 158 V HN 0.587 nan 8.190 nan 0.000 0.428 159 E N 2.317 122.633 120.200 0.193 0.000 2.489 159 E HA 0.711 5.061 4.350 -0.000 0.000 0.232 159 E C -0.071 176.579 176.600 0.084 0.000 0.990 159 E CA -0.046 56.453 56.400 0.164 0.000 0.768 159 E CB 1.290 31.129 29.700 0.231 0.000 1.270 159 E HN 2.395 nan 8.360 nan 0.000 0.423 160 L N 1.217 122.460 121.223 0.033 0.000 2.388 160 L HA 0.738 5.077 4.340 -0.000 0.000 0.252 160 L C 1.180 178.037 176.870 -0.023 0.000 1.357 160 L CA 0.447 55.259 54.840 -0.047 0.000 1.214 160 L CB -1.436 40.573 42.059 -0.083 0.000 1.392 160 L HN 0.933 nan 8.230 nan 0.000 0.432 161 S N 0.422 116.142 115.700 0.033 0.000 2.641 161 S HA 0.722 5.192 4.470 -0.000 0.000 0.261 161 S C -0.052 174.612 174.600 0.107 0.000 1.257 161 S CA -0.607 57.656 58.200 0.105 0.000 0.983 161 S CB 0.495 63.804 63.200 0.181 0.000 0.990 161 S HN 0.798 nan 8.310 nan 0.000 0.572 162 W N -0.484 120.826 121.300 0.015 0.000 3.107 162 W HA 0.616 5.275 4.660 -0.000 0.000 0.331 162 W C -2.326 174.101 176.519 -0.152 0.000 1.204 162 W CA -0.839 56.536 57.345 0.050 0.000 1.184 162 W CB 1.530 30.997 29.460 0.011 0.000 1.421 162 W HN 0.771 nan 8.180 nan 0.000 0.544 163 W N 1.272 122.820 121.300 0.415 0.000 3.029 163 W HA 0.653 5.313 4.660 -0.000 0.000 0.339 163 W C -0.177 176.462 176.519 0.200 0.000 1.198 163 W CA -0.732 56.747 57.345 0.223 0.000 1.148 163 W CB 0.899 30.441 29.460 0.138 0.000 1.451 163 W HN 0.317 nan 8.180 nan 0.000 0.564 164 V N 1.228 121.346 119.914 0.340 0.000 2.707 164 V HA 0.555 4.675 4.120 -0.000 0.000 0.271 164 V C 0.024 176.216 176.094 0.163 0.000 1.013 164 V CA -0.149 62.272 62.300 0.201 0.000 0.908 164 V CB 0.322 32.201 31.823 0.094 0.000 1.051 164 V HN 1.451 nan 8.190 nan 0.000 0.476 170 H N 0.551 119.548 119.070 -0.122 0.000 2.826 170 H HA 0.827 5.383 4.556 -0.000 0.000 0.255 170 H C -0.110 175.157 175.328 -0.101 0.000 1.441 170 H CA -0.013 55.969 56.048 -0.110 0.000 1.108 170 H CB -0.080 29.618 29.762 -0.107 0.000 1.754 170 H HN 1.492 nan 8.280 nan 0.000 0.500 171 S N 0.482 116.132 115.700 -0.083 0.000 2.448 171 S HA 0.509 4.978 4.470 -0.000 0.000 0.279 171 S C 1.420 175.967 174.600 -0.088 0.000 1.195 171 S CA 0.888 59.046 58.200 -0.069 0.000 1.051 171 S CB 0.349 63.519 63.200 -0.050 0.000 0.948 171 S HN 2.160 nan 8.310 nan 0.000 0.493 172 G N 0.822 109.566 108.800 -0.093 0.000 2.559 172 G HA2 0.011 3.971 3.960 -0.000 0.000 0.202 172 G HA3 0.011 3.971 3.960 -0.000 0.000 0.202 172 G C -0.033 174.783 174.900 -0.140 0.000 0.992 172 G CA -0.239 44.793 45.100 -0.112 0.000 0.764 172 G HN 0.984 nan 8.290 nan 0.000 0.525 173 V N 1.003 120.848 119.914 -0.114 0.000 2.649 173 V HA 0.834 4.954 4.120 -0.000 0.000 0.292 173 V C 0.658 176.758 176.094 0.009 0.000 1.055 173 V CA 0.166 62.426 62.300 -0.066 0.000 1.023 173 V CB 1.472 33.293 31.823 -0.002 0.000 0.992 173 V HN 1.659 nan 8.190 nan 0.000 0.480 174 S N 1.783 117.525 115.700 0.071 0.000 2.333 174 S HA 0.449 4.918 4.470 -0.000 0.000 0.208 174 S C -0.544 174.123 174.600 0.112 0.000 0.911 174 S CA -0.123 58.120 58.200 0.071 0.000 1.075 174 S CB 0.242 63.461 63.200 0.033 0.000 1.293 174 S HN 1.034 nan 8.310 nan 0.000 0.396 175 T N 2.437 117.064 114.554 0.122 0.000 2.907 175 T HA 0.414 4.764 4.350 -0.000 0.000 0.284 175 T C -0.347 174.402 174.700 0.081 0.000 1.004 175 T CA -0.672 61.500 62.100 0.119 0.000 1.063 175 T CB 0.599 69.541 68.868 0.123 0.000 0.992 175 T HN 0.600 nan 8.240 nan 0.000 0.483 176 D N 3.359 123.803 120.400 0.073 0.000 2.586 176 D HA -0.003 4.637 4.640 -0.000 0.000 0.234 176 D C -1.474 174.859 176.300 0.056 0.000 1.132 176 D CA -0.624 53.411 54.000 0.059 0.000 0.860 176 D CB 0.866 41.703 40.800 0.062 0.000 1.159 176 D HN 0.271 nan 8.370 nan 0.000 0.490 177 P HA -0.053 nan 4.420 nan 0.000 0.231 177 P C 0.011 177.333 177.300 0.037 0.000 1.158 177 P CA 1.151 64.275 63.100 0.039 0.000 0.763 177 P CB 0.325 32.042 31.700 0.029 0.000 0.805 178 Q N -1.100 118.723 119.800 0.039 0.000 2.378 178 Q HA 0.472 4.812 4.340 -0.000 0.000 0.262 178 Q C -3.185 172.839 176.000 0.041 0.000 0.978 178 Q CA -1.526 54.292 55.803 0.026 0.000 0.918 178 Q CB 0.009 28.759 28.738 0.020 0.000 1.415 178 Q HN -0.130 nan 8.270 nan 0.000 0.409 179 P HA 0.539 nan 4.420 nan 0.000 0.272 179 P C -0.550 176.836 177.300 0.143 0.000 1.240 179 P CA -0.500 62.653 63.100 0.088 0.000 0.791 179 P CB 0.466 32.189 31.700 0.039 0.000 0.978 180 L N -2.322 119.026 121.223 0.209 0.000 2.313 180 L HA 0.765 5.105 4.340 -0.000 0.000 0.283 180 L C 0.165 177.173 176.870 0.230 0.000 1.013 180 L CA -1.144 53.811 54.840 0.191 0.000 0.816 180 L CB 0.088 42.214 42.059 0.112 0.000 1.236 180 L HN 0.176 nan 8.230 nan 0.000 0.419 181 K N 2.060 122.563 120.400 0.172 0.000 2.448 181 K HA 0.172 4.492 4.320 -0.000 0.000 0.278 181 K C 0.587 177.149 176.600 -0.063 0.000 1.009 181 K CA 0.626 56.874 56.287 -0.065 0.000 0.995 181 K CB -0.184 32.235 32.500 -0.135 0.000 0.917 181 K HN 0.909 nan 8.250 nan 0.000 0.481 182 E N 0.541 120.668 120.200 -0.121 0.000 2.170 182 E HA -0.085 4.265 4.350 -0.000 0.000 0.191 182 E C 0.141 176.689 176.600 -0.086 0.000 0.981 182 E CA 0.864 57.219 56.400 -0.075 0.000 0.830 182 E CB 0.390 30.046 29.700 -0.074 0.000 0.775 182 E HN 0.743 nan 8.360 nan 0.000 0.470 183 Q N -0.138 119.586 119.800 -0.126 0.000 3.180 183 Q HA 0.153 4.493 4.340 -0.000 0.000 0.317 183 Q C -2.320 173.608 176.000 -0.121 0.000 0.824 183 Q CA -1.237 54.503 55.803 -0.106 0.000 0.926 183 Q CB 1.476 30.150 28.738 -0.106 0.000 1.487 183 Q HN 0.009 nan 8.270 nan 0.000 0.389 184 P HA -0.229 nan 4.420 nan 0.000 0.228 184 P C 0.760 178.017 177.300 -0.072 0.000 1.143 184 P CA 1.202 64.249 63.100 -0.088 0.000 0.771 184 P CB 0.250 31.922 31.700 -0.047 0.000 0.764 185 A N -1.133 121.643 122.820 -0.072 0.000 1.911 185 A HA 0.260 4.580 4.320 -0.000 0.000 0.212 185 A C 1.371 178.915 177.584 -0.068 0.000 1.189 185 A CA 0.749 52.752 52.037 -0.057 0.000 0.639 185 A CB -1.110 17.861 19.000 -0.048 0.000 0.839 185 A HN 0.225 nan 8.150 nan 0.000 0.449 186 L N 0.651 121.818 121.223 -0.093 0.000 2.397 186 L HA 0.365 4.705 4.340 -0.000 0.000 0.271 186 L C 1.402 178.191 176.870 -0.135 0.000 1.148 186 L CA 0.125 54.902 54.840 -0.105 0.000 0.825 186 L CB -0.653 41.335 42.059 -0.118 0.000 1.117 186 L HN 0.553 nan 8.230 nan 0.000 0.456 187 N N 1.875 120.507 118.700 -0.113 0.000 2.009 187 N HA -0.141 4.598 4.740 -0.000 0.000 0.195 187 N C 1.053 176.433 175.510 -0.216 0.000 1.076 187 N CA 1.854 54.835 53.050 -0.114 0.000 0.863 187 N CB -0.068 38.383 38.487 -0.060 0.000 1.062 187 N HN 0.921 nan 8.380 nan 0.000 0.425 188 D N 0.937 121.179 120.400 -0.264 0.000 2.745 188 D HA 0.196 4.836 4.640 -0.000 0.000 0.229 188 D C 0.345 176.186 176.300 -0.765 0.000 1.088 188 D CA 0.119 53.757 54.000 -0.603 0.000 1.054 188 D CB -0.675 39.880 40.800 -0.408 0.000 1.132 188 D HN 0.383 nan 8.370 nan 0.000 0.464 189 S N -0.059 115.251 115.700 -0.650 0.000 2.617 189 S HA 0.449 4.919 4.470 -0.000 0.000 0.269 189 S C 0.417 174.617 174.600 -0.668 0.000 1.292 189 S CA -0.649 57.219 58.200 -0.553 0.000 1.010 189 S CB 0.786 63.717 63.200 -0.449 0.000 0.944 189 S HN 0.538 nan 8.310 nan 0.000 0.536 190 R N 1.386 121.631 120.500 -0.425 0.000 2.490 190 R HA 0.319 4.659 4.340 -0.000 0.000 0.278 190 R C -0.929 175.141 176.300 -0.384 0.000 1.069 190 R CA -0.125 55.796 56.100 -0.298 0.000 1.080 190 R CB 0.506 30.725 30.300 -0.134 0.000 1.030 190 R HN 0.618 nan 8.270 nan 0.000 0.491 191 Y N -0.556 119.537 120.300 -0.345 0.000 2.618 191 Y HA 0.382 4.931 4.550 -0.000 0.000 0.326 191 Y C 0.445 176.413 175.900 0.113 0.000 1.168 191 Y CA -0.343 57.578 58.100 -0.297 0.000 1.269 191 Y CB 1.859 39.950 38.460 -0.615 0.000 1.388 191 Y HN 0.486 nan 8.280 nan 0.000 0.528 192 S N -0.012 115.986 115.700 0.496 0.000 2.570 192 S HA 0.819 5.289 4.470 -0.000 0.000 0.270 192 S C -1.811 172.995 174.600 0.344 0.000 1.149 192 S CA -0.817 57.653 58.200 0.449 0.000 0.837 192 S CB 1.800 65.133 63.200 0.221 0.000 1.124 192 S HN 0.348 nan 8.310 nan 0.000 0.465 193 L N 1.796 123.145 121.223 0.210 0.000 2.482 193 L HA 0.888 5.227 4.340 -0.000 0.000 0.263 193 L C -0.089 176.813 176.870 0.054 0.000 0.957 193 L CA -0.883 54.031 54.840 0.123 0.000 0.836 193 L CB 1.037 43.158 42.059 0.103 0.000 1.324 193 L HN 1.011 nan 8.230 nan 0.000 0.406 194 S N 0.139 115.869 115.700 0.050 0.000 2.578 194 S HA 0.905 5.375 4.470 -0.000 0.000 0.301 194 S C -0.378 174.261 174.600 0.066 0.000 1.091 194 S CA -0.544 57.675 58.200 0.032 0.000 1.032 194 S CB 1.929 65.139 63.200 0.017 0.000 1.064 194 S HN 1.109 nan 8.310 nan 0.000 0.508 195 S N 0.724 116.487 115.700 0.105 0.000 2.543 195 S HA 0.686 5.156 4.470 -0.000 0.000 0.271 195 S C -1.062 173.758 174.600 0.365 0.000 1.148 195 S CA -0.804 57.535 58.200 0.232 0.000 0.914 195 S CB 1.176 64.527 63.200 0.252 0.000 1.096 195 S HN 0.866 nan 8.310 nan 0.000 0.471 205 Q N 1.889 121.799 119.800 0.184 0.000 2.442 205 Q HA 0.118 4.458 4.340 -0.000 0.000 0.185 205 Q C -0.227 175.617 176.000 -0.260 0.000 0.869 205 Q CA 1.695 57.528 55.803 0.049 0.000 1.064 205 Q CB -1.490 27.342 28.738 0.157 0.000 1.087 205 Q HN 0.375 nan 8.270 nan 0.000 0.532 206 N N -1.765 116.599 118.700 -0.559 0.000 3.547 206 N HA 0.214 4.954 4.740 -0.000 0.000 0.203 206 N C -2.536 172.661 175.510 -0.522 0.000 1.410 206 N CA -0.851 51.946 53.050 -0.423 0.000 0.811 206 N CB 1.091 39.450 38.487 -0.214 0.000 1.665 206 N HN -0.036 nan 8.380 nan 0.000 0.686 207 P HA -0.194 nan 4.420 nan 0.000 0.222 207 P C 0.108 177.250 177.300 -0.263 0.000 0.821 207 P CA 2.924 65.754 63.100 -0.451 0.000 1.062 207 P CB 0.104 31.651 31.700 -0.256 0.000 0.720 211 F N -0.135 119.898 119.950 0.137 0.000 2.535 211 F HA 1.045 5.572 4.527 -0.000 0.000 0.367 211 F C 0.590 176.577 175.800 0.312 0.000 1.096 211 F CA -0.466 57.672 58.000 0.229 0.000 1.088 211 F CB 0.727 39.840 39.000 0.187 0.000 1.387 211 F HN 1.787 nan 8.300 nan 0.000 0.494 212 R N -0.772 120.024 120.500 0.494 0.000 2.808 212 R HA 0.525 4.864 4.340 -0.000 0.000 0.254 212 R C -1.230 175.172 176.300 0.170 0.000 1.145 212 R CA 0.003 56.310 56.100 0.345 0.000 1.066 212 R CB 0.326 30.739 30.300 0.188 0.000 1.268 212 R HN 2.337 nan 8.270 nan 0.000 0.447 213 c N 2.796 121.262 118.600 -0.223 0.000 2.225 213 c HA 0.846 5.416 4.570 -0.000 0.000 0.328 213 c C 0.832 174.698 174.090 -0.372 0.000 1.187 213 c CA 0.757 56.594 56.329 -0.820 0.000 1.665 213 c CB -0.150 41.622 42.510 -1.230 0.000 2.253 213 c HN 1.309 nan 8.230 nan 0.000 0.497 214 Q N 3.009 122.672 119.800 -0.227 0.000 2.166 214 Q HA 0.782 5.122 4.340 -0.000 0.000 0.226 214 Q C -0.861 175.052 176.000 -0.145 0.000 0.989 214 Q CA -0.425 55.302 55.803 -0.128 0.000 0.966 214 Q CB 1.281 29.998 28.738 -0.035 0.000 1.173 214 Q HN 1.028 nan 8.270 nan 0.000 0.509 215 V N 1.309 121.155 119.914 -0.114 0.000 2.675 215 V HA 0.188 4.307 4.120 -0.000 0.000 0.266 215 V C -0.853 175.196 176.094 -0.076 0.000 0.974 215 V CA -0.608 61.624 62.300 -0.113 0.000 0.890 215 V CB 1.347 33.051 31.823 -0.199 0.000 1.055 215 V HN 0.923 nan 8.190 nan 0.000 0.477 216 Q N 3.638 123.416 119.800 -0.037 0.000 2.276 216 Q HA 0.298 4.638 4.340 -0.000 0.000 0.267 216 Q C -0.976 174.918 176.000 -0.177 0.000 1.135 216 Q CA 0.454 56.184 55.803 -0.122 0.000 0.910 216 Q CB 0.336 29.026 28.738 -0.080 0.000 1.271 216 Q HN 0.508 nan 8.270 nan 0.000 0.417 217 F N 4.406 124.104 119.950 -0.420 0.000 2.408 217 F HA 0.538 5.065 4.527 -0.000 0.000 0.325 217 F C -1.134 174.298 175.800 -0.614 0.000 1.082 217 F CA -0.965 56.839 58.000 -0.326 0.000 1.032 217 F CB 0.889 39.788 39.000 -0.168 0.000 1.259 217 F HN 0.511 nan 8.300 nan 0.000 0.503 218 Y N 1.860 121.594 120.300 -0.944 0.000 2.307 218 Y HA 0.612 5.162 4.550 -0.000 0.000 0.323 218 Y C 0.162 175.515 175.900 -0.913 0.000 1.100 218 Y CA -0.915 56.741 58.100 -0.740 0.000 1.140 218 Y CB 1.520 39.608 38.460 -0.620 0.000 1.159 218 Y HN 0.783 nan 8.280 nan 0.000 0.436 219 G N 0.308 108.784 108.800 -0.539 0.000 2.721 219 G HA2 0.656 4.616 3.960 -0.000 0.000 0.296 219 G HA3 0.656 4.616 3.960 -0.000 0.000 0.296 219 G C -0.624 174.153 174.900 -0.204 0.000 1.383 219 G CA -0.485 44.395 45.100 -0.367 0.000 0.788 219 G HN 1.004 nan 8.290 nan 0.000 0.500 220 L N -0.161 120.960 121.223 -0.170 0.000 3.604 220 L HA 0.348 4.687 4.340 -0.000 0.000 0.441 220 L C 1.024 177.817 176.870 -0.129 0.000 1.182 220 L CA 1.014 55.765 54.840 -0.148 0.000 0.725 220 L CB -1.392 40.522 42.059 -0.242 0.000 0.985 220 L HN 2.098 nan 8.230 nan 0.000 0.791 221 S N 0.172 115.826 115.700 -0.076 0.000 2.638 221 S HA 0.520 4.990 4.470 -0.000 0.000 0.302 221 S C 0.874 175.455 174.600 -0.031 0.000 1.096 221 S CA 0.231 58.399 58.200 -0.054 0.000 0.953 221 S CB 1.452 64.633 63.200 -0.031 0.000 1.107 221 S HN 1.262 nan 8.310 nan 0.000 0.503 222 E N 1.273 121.459 120.200 -0.024 0.000 2.277 222 E HA -0.361 3.989 4.350 -0.000 0.000 0.216 222 E C 0.571 177.175 176.600 0.007 0.000 1.068 222 E CA 2.016 58.412 56.400 -0.006 0.000 0.866 222 E CB -0.299 29.398 29.700 -0.004 0.000 0.749 222 E HN 0.676 nan 8.360 nan 0.000 0.465 223 N N 1.153 119.855 118.700 0.004 0.000 3.209 223 N HA 0.046 4.786 4.740 -0.000 0.000 0.309 223 N C -1.756 173.765 175.510 0.018 0.000 1.384 223 N CA 0.015 53.072 53.050 0.011 0.000 1.173 223 N CB 0.235 38.726 38.487 0.006 0.000 1.460 223 N HN 0.077 nan 8.380 nan 0.000 0.534 224 D N 0.525 120.944 120.400 0.033 0.000 2.478 224 D HA 0.084 4.724 4.640 -0.000 0.000 0.240 224 D C -0.530 175.839 176.300 0.114 0.000 1.364 224 D CA -0.245 53.789 54.000 0.056 0.000 0.987 224 D CB 1.094 41.912 40.800 0.030 0.000 1.328 224 D HN 0.467 nan 8.370 nan 0.000 0.584 225 E N 2.666 122.933 120.200 0.112 0.000 2.529 225 E HA -0.015 4.335 4.350 -0.000 0.000 0.259 225 E C -0.810 175.941 176.600 0.251 0.000 0.966 225 E CA 0.138 56.617 56.400 0.131 0.000 0.937 225 E CB 0.830 30.577 29.700 0.078 0.000 0.923 225 E HN 0.506 nan 8.360 nan 0.000 0.468 226 W N 3.156 124.451 121.300 -0.007 0.000 2.587 226 W HA 0.443 5.102 4.660 -0.000 0.000 0.324 226 W C -0.944 175.570 176.519 -0.008 0.000 1.008 226 W CA -0.344 56.995 57.345 -0.010 0.000 1.265 226 W CB 1.798 31.251 29.460 -0.011 0.000 1.328 226 W HN 0.721 nan 8.180 nan 0.000 0.432 227 T N 2.055 116.191 114.554 -0.697 0.000 2.930 227 T HA 0.699 5.049 4.350 -0.000 0.000 0.313 227 T C -0.457 173.697 174.700 -0.910 0.000 1.019 227 T CA -0.138 61.567 62.100 -0.657 0.000 1.004 227 T CB 1.258 69.942 68.868 -0.306 0.000 0.987 227 T HN 0.762 nan 8.240 nan 0.000 0.456 228 Q N 1.819 121.089 119.800 -0.882 0.000 3.011 228 Q HA 0.440 4.780 4.340 -0.000 0.000 0.299 228 Q C -0.799 175.016 176.000 -0.309 0.000 0.891 228 Q CA -0.349 55.096 55.803 -0.598 0.000 0.792 228 Q CB -0.288 27.960 28.738 -0.816 0.000 1.601 228 Q HN 0.570 nan 8.270 nan 0.000 0.462 229 D N 0.374 120.718 120.400 -0.093 0.000 2.149 229 D HA 0.031 4.671 4.640 -0.000 0.000 0.206 229 D C 0.930 177.309 176.300 0.132 0.000 0.967 229 D CA 0.926 54.935 54.000 0.015 0.000 0.848 229 D CB -0.023 40.794 40.800 0.029 0.000 0.998 229 D HN 0.743 nan 8.370 nan 0.000 0.474 230 R N 1.592 122.209 120.500 0.195 0.000 2.583 230 R HA 0.259 4.599 4.340 -0.000 0.000 0.274 230 R C 0.157 176.694 176.300 0.394 0.000 0.998 230 R CA -0.229 56.038 56.100 0.278 0.000 1.081 230 R CB -0.008 30.490 30.300 0.330 0.000 0.940 230 R HN 0.001 nan 8.270 nan 0.000 0.413 231 A N 2.293 125.263 122.820 0.250 0.000 2.642 231 A HA 0.142 4.462 4.320 -0.000 0.000 0.228 231 A C 0.681 178.313 177.584 0.079 0.000 1.045 231 A CA 0.811 52.956 52.037 0.180 0.000 0.760 231 A CB -0.201 18.845 19.000 0.077 0.000 0.958 231 A HN 0.947 nan 8.150 nan 0.000 0.505 232 K N 3.618 123.929 120.400 -0.148 0.000 2.382 232 K HA 0.420 4.740 4.320 -0.000 0.000 0.286 232 K C -2.413 173.780 176.600 -0.678 0.000 1.062 232 K CA -0.994 54.689 56.287 -1.007 0.000 1.000 232 K CB -0.865 31.216 32.500 -0.698 0.000 0.954 232 K HN 0.607 nan 8.250 nan 0.000 0.470 233 P HA 0.032 nan 4.420 nan 0.000 0.258 233 P C -0.164 176.990 177.300 -0.244 0.000 1.563 233 P CA -0.135 62.766 63.100 -0.333 0.000 1.241 233 P CB -0.258 31.244 31.700 -0.330 0.000 1.811 234 V N 0.090 119.909 119.914 -0.158 0.000 3.093 234 V HA 0.526 4.645 4.120 -0.000 0.000 0.320 234 V C 0.389 176.427 176.094 -0.092 0.000 1.093 234 V CA -0.810 61.403 62.300 -0.145 0.000 1.016 234 V CB 1.071 32.811 31.823 -0.138 0.000 1.096 234 V HN 0.080 nan 8.190 nan 0.000 0.452 235 T N 3.823 118.288 114.554 -0.148 0.000 2.866 235 T HA 0.343 4.692 4.350 -0.000 0.000 0.293 235 T C -0.140 174.488 174.700 -0.119 0.000 1.005 235 T CA 0.867 62.849 62.100 -0.196 0.000 1.162 235 T CB -0.702 68.061 68.868 -0.176 0.000 0.968 235 T HN 1.071 nan 8.240 nan 0.000 0.530 236 Q N 2.372 122.120 119.800 -0.085 0.000 2.574 236 Q HA 0.481 4.821 4.340 -0.000 0.000 0.265 236 Q C -1.463 174.511 176.000 -0.043 0.000 0.975 236 Q CA -0.921 54.853 55.803 -0.049 0.000 0.923 236 Q CB 0.806 29.544 28.738 -0.001 0.000 1.518 236 Q HN 0.486 nan 8.270 nan 0.000 0.401 237 I N 1.292 121.814 120.570 -0.081 0.000 2.886 237 I HA 0.571 4.741 4.170 -0.000 0.000 0.299 237 I C -0.392 175.673 176.117 -0.086 0.000 1.044 237 I CA -1.132 60.114 61.300 -0.089 0.000 1.310 237 I CB 1.505 39.447 38.000 -0.097 0.000 1.441 237 I HN 0.466 nan 8.210 nan 0.000 0.578 238 V N 3.091 122.941 119.914 -0.106 0.000 2.752 238 V HA 0.480 4.600 4.120 -0.000 0.000 0.302 238 V C -0.533 175.486 176.094 -0.124 0.000 1.133 238 V CA -0.429 61.800 62.300 -0.118 0.000 0.919 238 V CB 1.655 33.383 31.823 -0.158 0.000 1.026 238 V HN 0.979 nan 8.190 nan 0.000 0.429 247 D N 0.000 120.465 120.400 0.109 0.000 6.856 247 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 247 D CA 0.000 54.039 54.000 0.065 0.000 0.868 247 D CB 0.000 40.835 40.800 0.058 0.000 0.688 247 D HN 0.000 nan 8.370 nan 0.000 0.683