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 2p8l_1_A DATA FIRST_RESID 1 DATA SEQUENCE ALQLTQSPSS LSASVGDRIT ITcRASQGVT SALAWYRQKP GSPPQLLIYD DATA SEQUENCE ASSLESGVPS RFSGSGSGTE FTLTISTLRP EDFATYYcQQ LHFYPHTFGG DATA SEQUENCE GTRVDVRRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYEcEVTHQG DATA SEQUENCE LSSPVTKSFN RGEC 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.570 177.584 -0.023 0.000 1.274 1 A CA 0.000 52.019 52.037 -0.030 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.018 0.000 0.831 2 L N 0.855 122.063 121.223 -0.026 0.000 2.485 2 L HA 0.304 4.645 4.340 0.002 0.000 0.275 2 L C -0.277 176.617 176.870 0.040 0.000 1.207 2 L CA 0.268 55.114 54.840 0.010 0.000 0.855 2 L CB 0.453 42.547 42.059 0.059 0.000 1.114 2 L HN 0.570 nan 8.230 nan 0.000 0.485 3 Q N 5.856 125.685 119.800 0.049 0.000 2.282 3 Q HA 0.454 4.795 4.340 0.002 0.000 0.260 3 Q C -1.086 174.955 176.000 0.067 0.000 0.964 3 Q CA -0.385 55.451 55.803 0.056 0.000 0.880 3 Q CB 2.405 31.173 28.738 0.050 0.000 1.286 3 Q HN 0.628 nan 8.270 nan 0.000 0.445 4 L N 2.733 123.997 121.223 0.068 0.000 2.388 4 L HA 0.363 4.704 4.340 0.002 0.000 0.267 4 L C -0.812 176.107 176.870 0.082 0.000 0.995 4 L CA -0.245 54.632 54.840 0.063 0.000 0.864 4 L CB 1.752 43.831 42.059 0.033 0.000 1.216 4 L HN 0.510 nan 8.230 nan 0.000 0.430 5 T N 2.144 116.752 114.554 0.090 0.000 2.767 5 T HA 0.384 4.735 4.350 0.002 0.000 0.284 5 T C -0.158 174.614 174.700 0.120 0.000 0.973 5 T CA -0.465 61.694 62.100 0.099 0.000 0.996 5 T CB 1.754 70.673 68.868 0.085 0.000 0.927 5 T HN 0.447 nan 8.240 nan 0.000 0.456 6 Q N 1.567 121.445 119.800 0.131 0.000 2.230 6 Q HA 0.631 4.972 4.340 0.002 0.000 0.253 6 Q C -0.616 175.465 176.000 0.135 0.000 0.919 6 Q CA -0.597 55.305 55.803 0.166 0.000 0.908 6 Q CB 1.476 30.326 28.738 0.187 0.000 1.245 6 Q HN 0.561 nan 8.270 nan 0.000 0.437 7 S N 2.734 118.520 115.700 0.144 0.000 2.571 7 S HA 0.530 5.001 4.470 0.002 0.000 0.284 7 S C -2.508 172.147 174.600 0.091 0.000 1.128 7 S CA -1.011 57.249 58.200 0.100 0.000 0.970 7 S CB 1.809 65.060 63.200 0.085 0.000 1.039 7 S HN 0.456 nan 8.310 nan 0.000 0.485 8 P HA 0.345 nan 4.420 nan 0.000 0.284 8 P C 0.320 177.660 177.300 0.066 0.000 1.292 8 P CA -0.634 62.500 63.100 0.057 0.000 0.800 8 P CB 0.742 32.466 31.700 0.040 0.000 1.188 9 S N -1.893 113.839 115.700 0.053 0.000 2.446 9 S HA 0.068 4.540 4.470 0.002 0.000 0.225 9 S C 1.045 175.672 174.600 0.045 0.000 1.016 9 S CA 0.331 58.562 58.200 0.051 0.000 0.943 9 S CB -0.337 62.887 63.200 0.041 0.000 0.786 9 S HN 0.565 nan 8.310 nan 0.000 0.508 10 S N -0.190 115.534 115.700 0.041 0.000 2.564 10 S HA 0.758 5.229 4.470 0.002 0.000 0.274 10 S C -1.640 172.995 174.600 0.057 0.000 1.124 10 S CA -0.849 57.378 58.200 0.045 0.000 0.869 10 S CB 1.734 64.940 63.200 0.010 0.000 1.105 10 S HN 0.455 nan 8.310 nan 0.000 0.472 11 L N 2.950 124.227 121.223 0.091 0.000 2.526 11 L HA 0.652 4.993 4.340 0.002 0.000 0.263 11 L C -1.171 175.798 176.870 0.165 0.000 0.943 11 L CA -0.247 54.654 54.840 0.101 0.000 0.859 11 L CB 2.132 44.236 42.059 0.075 0.000 1.313 11 L HN 0.758 nan 8.230 nan 0.000 0.406 12 S N 3.348 119.153 115.700 0.173 0.000 2.475 12 S HA 0.983 5.454 4.470 0.002 0.000 0.298 12 S C -0.299 174.428 174.600 0.212 0.000 1.119 12 S CA -0.256 58.094 58.200 0.249 0.000 1.085 12 S CB 1.884 65.273 63.200 0.315 0.000 1.028 12 S HN 0.921 nan 8.310 nan 0.000 0.489 13 A N 1.966 124.955 122.820 0.282 0.000 2.581 13 A HA 0.897 5.218 4.320 0.002 0.000 0.290 13 A C -0.760 177.024 177.584 0.334 0.000 1.119 13 A CA -0.906 51.273 52.037 0.237 0.000 0.670 13 A CB 1.065 20.159 19.000 0.156 0.000 1.280 13 A HN 0.788 nan 8.150 nan 0.000 0.425 14 S N -0.864 114.979 115.700 0.237 0.000 2.634 14 S HA 0.615 5.086 4.470 0.002 0.000 0.296 14 S C -0.415 174.313 174.600 0.213 0.000 1.104 14 S CA -0.677 57.674 58.200 0.252 0.000 0.920 14 S CB 1.602 64.868 63.200 0.110 0.000 1.111 14 S HN 0.929 nan 8.310 nan 0.000 0.493 15 V N 2.093 122.144 119.914 0.229 0.000 2.557 15 V HA 0.373 4.494 4.120 0.002 0.000 0.301 15 V C 1.462 177.580 176.094 0.040 0.000 1.026 15 V CA 1.885 64.258 62.300 0.121 0.000 1.137 15 V CB -0.191 31.712 31.823 0.134 0.000 0.917 15 V HN 1.366 nan 8.190 nan 0.000 0.484 16 G N 3.957 112.748 108.800 -0.014 0.000 2.238 16 G HA2 -0.176 3.786 3.960 0.002 0.000 0.217 16 G HA3 -0.176 3.786 3.960 0.002 0.000 0.217 16 G C -0.052 174.820 174.900 -0.047 0.000 0.996 16 G CA -0.030 45.052 45.100 -0.031 0.000 0.632 16 G HN 0.668 nan 8.290 nan 0.000 0.503 17 D N 0.256 120.632 120.400 -0.041 0.000 2.368 17 D HA 0.464 5.105 4.640 0.002 0.000 0.240 17 D C 0.788 177.031 176.300 -0.095 0.000 1.169 17 D CA 0.069 54.039 54.000 -0.050 0.000 0.906 17 D CB 0.585 41.372 40.800 -0.022 0.000 1.187 17 D HN 0.476 nan 8.370 nan 0.000 0.435 18 R N 1.613 122.059 120.500 -0.089 0.000 2.265 18 R HA 0.485 4.826 4.340 0.002 0.000 0.328 18 R C -0.706 175.523 176.300 -0.118 0.000 0.969 18 R CA -0.562 55.467 56.100 -0.119 0.000 0.832 18 R CB 0.110 30.351 30.300 -0.100 0.000 1.139 18 R HN 0.551 nan 8.270 nan 0.000 0.457 19 I N 0.513 120.986 120.570 -0.161 0.000 2.693 19 I HA 0.663 4.834 4.170 0.002 0.000 0.303 19 I C -0.713 175.289 176.117 -0.191 0.000 1.025 19 I CA -0.782 60.424 61.300 -0.156 0.000 1.086 19 I CB 2.564 40.462 38.000 -0.170 0.000 1.268 19 I HN 0.592 nan 8.210 nan 0.000 0.440 20 T N 2.345 116.803 114.554 -0.160 0.000 2.893 20 T HA 0.767 5.119 4.350 0.002 0.000 0.293 20 T C -0.692 173.914 174.700 -0.158 0.000 1.027 20 T CA -0.582 61.413 62.100 -0.175 0.000 0.988 20 T CB 1.627 70.425 68.868 -0.116 0.000 1.043 20 T HN 0.596 nan 8.240 nan 0.000 0.461 21 I N 2.325 122.766 120.570 -0.214 0.000 2.689 21 I HA 0.630 4.801 4.170 0.002 0.000 0.299 21 I C 0.181 176.305 176.117 0.011 0.000 1.059 21 I CA -0.917 60.312 61.300 -0.117 0.000 1.055 21 I CB 2.731 40.614 38.000 -0.196 0.000 1.243 21 I HN 1.003 nan 8.210 nan 0.000 0.425 22 T N 0.858 115.528 114.554 0.193 0.000 2.907 22 T HA 0.628 4.979 4.350 0.002 0.000 0.292 22 T C -1.060 173.897 174.700 0.430 0.000 1.043 22 T CA -0.681 61.615 62.100 0.326 0.000 1.003 22 T CB 1.737 70.716 68.868 0.185 0.000 1.084 22 T HN 0.604 nan 8.240 nan 0.000 0.483 23 c N 2.076 120.946 118.600 0.449 0.000 2.432 23 c HA 0.653 5.224 4.570 0.002 0.000 0.334 23 c C -0.112 174.145 174.090 0.279 0.000 1.155 23 c CA -0.707 55.787 56.329 0.274 0.000 1.335 23 c CB 0.531 43.057 42.510 0.028 0.000 1.964 23 c HN 0.941 nan 8.230 nan 0.000 0.444 24 R N 2.570 123.187 120.500 0.195 0.000 2.589 24 R HA 0.794 5.136 4.340 0.002 0.000 0.293 24 R C -0.432 175.960 176.300 0.153 0.000 0.963 24 R CA -0.296 55.913 56.100 0.182 0.000 0.905 24 R CB 1.755 32.129 30.300 0.123 0.000 1.144 24 R HN 0.733 nan 8.270 nan 0.000 0.459 25 A N 0.794 123.719 122.820 0.174 0.000 2.340 25 A HA 0.296 4.617 4.320 0.002 0.000 0.331 25 A C 0.919 178.574 177.584 0.118 0.000 1.140 25 A CA -0.696 51.427 52.037 0.143 0.000 0.801 25 A CB 1.295 20.401 19.000 0.177 0.000 1.234 25 A HN 0.856 nan 8.150 nan 0.000 0.469 26 S N 0.968 116.727 115.700 0.098 0.000 2.507 26 S HA 0.015 4.486 4.470 0.002 0.000 0.235 26 S C 0.538 175.188 174.600 0.083 0.000 0.988 26 S CA 0.974 59.218 58.200 0.074 0.000 0.944 26 S CB -0.241 62.989 63.200 0.050 0.000 0.762 26 S HN 0.729 nan 8.310 nan 0.000 0.526 27 Q N -0.627 119.252 119.800 0.132 0.000 2.418 27 Q HA 0.564 4.906 4.340 0.002 0.000 0.282 27 Q C -0.503 175.638 176.000 0.236 0.000 1.044 27 Q CA -0.678 55.230 55.803 0.175 0.000 0.813 27 Q CB 1.842 30.696 28.738 0.193 0.000 1.428 27 Q HN 0.343 nan 8.270 nan 0.000 0.402 28 G N 0.054 108.970 108.800 0.194 0.000 2.340 28 G HA2 0.269 4.230 3.960 0.002 0.000 0.245 28 G HA3 0.269 4.230 3.960 0.002 0.000 0.245 28 G C 0.553 175.474 174.900 0.036 0.000 1.294 28 G CA -0.094 45.070 45.100 0.106 0.000 0.896 28 G HN 0.469 nan 8.290 nan 0.000 0.522 29 V N 0.449 120.331 119.914 -0.052 0.000 3.176 29 V HA 0.316 4.437 4.120 0.002 0.000 0.332 29 V C 1.227 177.039 176.094 -0.470 0.000 1.414 29 V CA 0.726 62.849 62.300 -0.296 0.000 1.133 29 V CB -1.503 30.274 31.823 -0.078 0.000 1.088 29 V HN 1.511 nan 8.190 nan 0.000 0.473 30 T N -0.466 113.868 114.554 -0.366 0.000 14.105 30 T HA -0.383 3.968 4.350 0.002 0.000 0.419 30 T C 1.127 175.823 174.700 -0.007 0.000 1.441 30 T CA 2.269 64.224 62.100 -0.241 0.000 2.334 30 T CB -2.347 66.291 68.868 -0.383 0.000 2.761 30 T HN 1.867 nan 8.240 nan 0.000 0.290 31 S N 1.151 116.835 115.700 -0.027 0.000 2.554 31 S HA 0.631 5.103 4.470 0.002 0.000 0.226 31 S C 1.078 175.657 174.600 -0.035 0.000 0.980 31 S CA 0.412 58.650 58.200 0.063 0.000 0.939 31 S CB 0.194 63.413 63.200 0.032 0.000 0.832 31 S HN 1.615 nan 8.310 nan 0.000 0.486 32 A N 1.831 124.582 122.820 -0.116 0.000 3.026 32 A HA 0.625 4.946 4.320 0.002 0.000 0.272 32 A C -0.268 177.130 177.584 -0.310 0.000 1.782 32 A CA -0.271 51.662 52.037 -0.174 0.000 1.451 32 A CB -0.859 18.053 19.000 -0.146 0.000 1.081 32 A HN 0.693 nan 8.150 nan 0.000 0.611 33 L N 0.997 122.003 121.223 -0.362 0.000 2.422 33 L HA 0.821 5.162 4.340 0.002 0.000 0.264 33 L C -0.364 176.248 176.870 -0.431 0.000 0.984 33 L CA -0.227 54.271 54.840 -0.570 0.000 0.819 33 L CB 2.074 43.450 42.059 -1.139 0.000 1.330 33 L HN 0.416 nan 8.230 nan 0.000 0.410 34 A N 3.093 125.635 122.820 -0.463 0.000 2.413 34 A HA 0.798 5.119 4.320 0.002 0.000 0.307 34 A C -2.150 175.130 177.584 -0.507 0.000 1.087 34 A CA -0.430 51.369 52.037 -0.397 0.000 0.750 34 A CB 0.928 19.718 19.000 -0.350 0.000 1.296 34 A HN 0.721 nan 8.150 nan 0.000 0.423 35 W N 0.189 121.306 121.300 -0.305 0.000 2.666 35 W HA 0.690 5.351 4.660 0.002 0.000 0.334 35 W C -1.160 175.193 176.519 -0.276 0.000 1.051 35 W CA 0.067 57.347 57.345 -0.108 0.000 1.224 35 W CB 1.657 31.125 29.460 0.014 0.000 1.405 35 W HN 0.626 nan 8.180 nan 0.000 0.513 36 Y N 0.916 121.485 120.300 0.448 0.000 2.553 36 Y HA 0.549 5.100 4.550 0.002 0.000 0.347 36 Y C -0.209 175.814 175.900 0.205 0.000 1.019 36 Y CA -1.726 56.537 58.100 0.272 0.000 1.032 36 Y CB 2.015 40.620 38.460 0.241 0.000 1.284 36 Y HN 0.289 nan 8.280 nan 0.000 0.466 37 R N 1.944 122.540 120.500 0.160 0.000 2.562 37 R HA 0.513 4.854 4.340 0.002 0.000 0.298 37 R C -1.492 174.754 176.300 -0.090 0.000 0.961 37 R CA -0.650 55.313 56.100 -0.229 0.000 0.881 37 R CB 1.595 31.734 30.300 -0.268 0.000 1.159 37 R HN 0.885 nan 8.270 nan 0.000 0.450 38 Q N 4.106 123.821 119.800 -0.141 0.000 2.290 38 Q HA 0.287 4.628 4.340 0.002 0.000 0.269 38 Q C -1.282 174.701 176.000 -0.028 0.000 1.016 38 Q CA -0.775 55.020 55.803 -0.012 0.000 0.754 38 Q CB 1.572 30.377 28.738 0.112 0.000 1.247 38 Q HN 0.531 nan 8.270 nan 0.000 0.451 39 K N 3.982 124.379 120.400 -0.006 0.000 2.118 39 K HA 0.430 4.751 4.320 0.002 0.000 0.267 39 K C -2.495 174.124 176.600 0.033 0.000 0.991 39 K CA -1.883 54.416 56.287 0.021 0.000 0.916 39 K CB 0.780 33.298 32.500 0.030 0.000 1.041 39 K HN 0.398 nan 8.250 nan 0.000 0.455 40 P HA -0.086 nan 4.420 nan 0.000 0.262 40 P C 0.596 177.915 177.300 0.031 0.000 1.182 40 P CA 1.036 64.163 63.100 0.045 0.000 0.761 40 P CB 0.389 32.122 31.700 0.055 0.000 0.795 41 G N 1.505 110.318 108.800 0.022 0.000 2.176 41 G HA2 -0.209 3.752 3.960 0.002 0.000 0.253 41 G HA3 -0.209 3.752 3.960 0.002 0.000 0.253 41 G C 0.319 175.222 174.900 0.006 0.000 0.979 41 G CA 0.161 45.269 45.100 0.013 0.000 0.641 41 G HN 0.599 nan 8.290 nan 0.000 0.530 42 S N 1.065 116.768 115.700 0.005 0.000 2.671 42 S HA 0.816 5.287 4.470 0.002 0.000 0.299 42 S C -2.528 172.063 174.600 -0.015 0.000 1.116 42 S CA -0.904 57.295 58.200 -0.001 0.000 0.912 42 S CB 2.920 66.124 63.200 0.007 0.000 1.130 42 S HN 0.303 nan 8.310 nan 0.000 0.501 43 P HA 0.429 nan 4.420 nan 0.000 0.278 43 P C -2.891 174.392 177.300 -0.029 0.000 1.258 43 P CA -1.745 61.329 63.100 -0.043 0.000 0.811 43 P CB -0.738 30.940 31.700 -0.038 0.000 1.063 44 P HA 0.133 nan 4.420 nan 0.000 0.269 44 P C -0.482 176.869 177.300 0.085 0.000 1.215 44 P CA 0.281 63.376 63.100 -0.009 0.000 0.780 44 P CB 0.359 31.950 31.700 -0.182 0.000 0.898 45 Q N 2.026 121.923 119.800 0.162 0.000 2.340 45 Q HA 0.425 4.766 4.340 0.002 0.000 0.268 45 Q C -1.238 174.905 176.000 0.238 0.000 1.031 45 Q CA -1.088 54.809 55.803 0.157 0.000 0.804 45 Q CB 1.132 29.901 28.738 0.052 0.000 1.286 45 Q HN 0.254 nan 8.270 nan 0.000 0.448 46 L N 4.825 126.177 121.223 0.214 0.000 2.455 46 L HA 0.122 4.464 4.340 0.002 0.000 0.272 46 L C -0.606 176.229 176.870 -0.058 0.000 1.174 46 L CA 0.875 55.726 54.840 0.018 0.000 0.869 46 L CB 0.456 42.527 42.059 0.019 0.000 1.130 46 L HN 0.950 nan 8.230 nan 0.000 0.474 47 L N 4.928 126.082 121.223 -0.114 0.000 2.586 47 L HA 0.347 4.689 4.340 0.002 0.000 0.204 47 L C -0.172 176.690 176.870 -0.012 0.000 1.053 47 L CA -0.134 54.628 54.840 -0.129 0.000 0.856 47 L CB 0.165 42.086 42.059 -0.230 0.000 1.192 47 L HN 0.413 nan 8.230 nan 0.000 0.484 48 I N 0.180 120.771 120.570 0.034 0.000 2.533 48 I HA 0.295 4.466 4.170 0.002 0.000 0.290 48 I C -1.143 175.006 176.117 0.053 0.000 1.056 48 I CA -0.664 60.679 61.300 0.072 0.000 1.057 48 I CB 1.696 39.816 38.000 0.199 0.000 1.240 48 I HN 0.036 nan 8.210 nan 0.000 0.423 49 Y N 1.718 121.997 120.300 -0.035 0.000 2.499 49 Y HA 0.608 5.159 4.550 0.002 0.000 0.347 49 Y C 0.138 176.013 175.900 -0.041 0.000 0.987 49 Y CA -1.400 56.653 58.100 -0.079 0.000 1.044 49 Y CB 1.159 39.572 38.460 -0.078 0.000 1.245 49 Y HN 0.696 nan 8.280 nan 0.000 0.461 50 D N 2.318 122.730 120.400 0.021 0.000 2.699 50 D HA -0.224 4.417 4.640 0.002 0.000 0.239 50 D C 0.981 177.247 176.300 -0.057 0.000 1.136 50 D CA 1.790 55.773 54.000 -0.029 0.000 0.668 50 D CB -1.078 39.735 40.800 0.022 0.000 1.060 50 D HN 1.710 nan 8.370 nan 0.000 0.429 51 A N -0.905 121.900 122.820 -0.024 0.000 3.292 51 A HA -0.369 3.953 4.320 0.002 0.000 0.241 51 A C 1.781 179.450 177.584 0.141 0.000 0.569 51 A CA 3.136 55.252 52.037 0.131 0.000 1.149 51 A CB -2.094 17.077 19.000 0.285 0.000 1.321 51 A HN 1.620 nan 8.150 nan 0.000 0.679 52 S N -2.382 113.314 115.700 -0.007 0.000 2.820 52 S HA 0.498 4.969 4.470 0.002 0.000 0.265 52 S C 0.228 174.735 174.600 -0.155 0.000 1.043 52 S CA 0.935 59.115 58.200 -0.032 0.000 1.245 52 S CB 0.048 63.240 63.200 -0.014 0.000 1.187 52 S HN 1.029 nan 8.310 nan 0.000 0.673 53 S N 2.632 118.107 115.700 -0.375 0.000 2.499 53 S HA 0.392 4.863 4.470 0.002 0.000 0.275 53 S C -0.243 174.072 174.600 -0.475 0.000 1.257 53 S CA -0.545 57.296 58.200 -0.598 0.000 1.050 53 S CB 0.727 63.156 63.200 -1.285 0.000 0.937 53 S HN 0.543 nan 8.310 nan 0.000 0.490 54 L N 3.398 124.514 121.223 -0.179 0.000 2.361 54 L HA 0.247 4.588 4.340 0.002 0.000 0.278 54 L C 0.482 177.428 176.870 0.127 0.000 1.113 54 L CA -0.367 54.467 54.840 -0.010 0.000 0.849 54 L CB 0.725 42.803 42.059 0.030 0.000 1.155 54 L HN 0.642 nan 8.230 nan 0.000 0.452 55 E N 3.578 123.899 120.200 0.201 0.000 2.360 55 E HA 0.003 4.354 4.350 0.002 0.000 0.269 55 E C -0.222 176.462 176.600 0.140 0.000 1.022 55 E CA 0.027 56.590 56.400 0.271 0.000 0.887 55 E CB 1.076 30.889 29.700 0.189 0.000 0.990 55 E HN 0.525 nan 8.360 nan 0.000 0.426 56 S N 3.151 118.921 115.700 0.116 0.000 2.546 56 S HA 0.333 4.804 4.470 0.002 0.000 0.290 56 S C 1.100 175.730 174.600 0.050 0.000 1.290 56 S CA 1.030 59.272 58.200 0.071 0.000 1.069 56 S CB -0.439 62.789 63.200 0.047 0.000 0.846 56 S HN 1.040 nan 8.310 nan 0.000 0.495 57 G N 2.985 111.814 108.800 0.049 0.000 2.217 57 G HA2 -0.229 3.732 3.960 0.002 0.000 0.246 57 G HA3 -0.229 3.732 3.960 0.002 0.000 0.246 57 G C 0.087 175.017 174.900 0.050 0.000 0.990 57 G CA 0.032 45.158 45.100 0.043 0.000 0.627 57 G HN 1.006 nan 8.290 nan 0.000 0.522 58 V N 2.947 122.894 119.914 0.055 0.000 2.498 58 V HA 0.444 4.565 4.120 0.002 0.000 0.279 58 V C -1.305 174.865 176.094 0.126 0.000 1.048 58 V CA -1.307 61.028 62.300 0.059 0.000 0.967 58 V CB 1.184 33.012 31.823 0.009 0.000 0.988 58 V HN 0.166 nan 8.190 nan 0.000 0.473 59 P HA 0.028 nan 4.420 nan 0.000 0.265 59 P C 0.840 178.272 177.300 0.220 0.000 1.187 59 P CA 0.139 63.365 63.100 0.209 0.000 0.766 59 P CB 0.433 32.292 31.700 0.264 0.000 0.820 60 S N 2.811 118.574 115.700 0.105 0.000 2.547 60 S HA -0.167 4.304 4.470 0.002 0.000 0.235 60 S C 1.404 176.006 174.600 0.004 0.000 0.980 60 S CA 0.379 58.615 58.200 0.061 0.000 0.941 60 S CB -0.697 62.518 63.200 0.025 0.000 0.763 60 S HN 0.578 nan 8.310 nan 0.000 0.532 61 R N -0.067 120.395 120.500 -0.063 0.000 2.280 61 R HA 0.169 4.510 4.340 0.002 0.000 0.207 61 R C -0.487 175.590 176.300 -0.373 0.000 1.043 61 R CA 0.223 56.179 56.100 -0.240 0.000 1.006 61 R CB -0.497 29.595 30.300 -0.346 0.000 0.885 61 R HN 0.399 nan 8.270 nan 0.000 0.467 62 F N 1.071 120.987 119.950 -0.057 0.000 2.404 62 F HA 0.375 4.903 4.527 0.002 0.000 0.345 62 F C 0.392 176.140 175.800 -0.087 0.000 1.110 62 F CA -0.409 57.543 58.000 -0.081 0.000 1.130 62 F CB 1.844 40.820 39.000 -0.039 0.000 1.129 62 F HN -0.070 nan 8.300 nan 0.000 0.500 63 S N 1.858 117.573 115.700 0.025 0.000 2.541 63 S HA 0.853 5.324 4.470 0.002 0.000 0.271 63 S C -0.743 173.816 174.600 -0.069 0.000 1.133 63 S CA -0.515 57.672 58.200 -0.021 0.000 0.876 63 S CB 1.609 64.777 63.200 -0.054 0.000 1.105 63 S HN 0.949 nan 8.310 nan 0.000 0.470 64 G N 1.531 110.320 108.800 -0.019 0.000 2.591 64 G HA2 0.685 4.646 3.960 0.002 0.000 0.306 64 G HA3 0.685 4.646 3.960 0.002 0.000 0.306 64 G C -0.851 174.097 174.900 0.079 0.000 1.334 64 G CA -0.394 44.724 45.100 0.031 0.000 0.981 64 G HN 1.252 nan 8.290 nan 0.000 0.491 65 S N -0.249 115.525 115.700 0.123 0.000 2.651 65 S HA 0.967 5.438 4.470 0.002 0.000 0.279 65 S C 0.068 174.731 174.600 0.105 0.000 1.148 65 S CA -0.133 58.117 58.200 0.084 0.000 0.837 65 S CB 1.776 64.983 63.200 0.012 0.000 1.138 65 S HN 2.632 nan 8.310 nan 0.000 0.478 66 G N 0.064 108.848 108.800 -0.025 0.000 2.612 66 G HA2 0.431 4.392 3.960 0.002 0.000 0.686 66 G HA3 0.431 4.392 3.960 0.002 0.000 0.686 66 G C -0.505 174.176 174.900 -0.364 0.000 1.274 66 G CA -0.092 44.857 45.100 -0.252 0.000 0.849 66 G HN 2.352 nan 8.290 nan 0.000 0.595 67 S N -1.025 114.286 115.700 -0.650 0.000 2.611 67 S HA 0.975 5.446 4.470 0.002 0.000 0.268 67 S C 1.118 175.436 174.600 -0.470 0.000 1.156 67 S CA 0.689 58.636 58.200 -0.422 0.000 0.817 67 S CB 1.327 64.450 63.200 -0.130 0.000 1.122 67 S HN 3.103 nan 8.310 nan 0.000 0.466 68 G N 1.389 110.111 108.800 -0.130 0.000 4.026 68 G HA2 -0.337 3.624 3.960 0.002 0.000 0.309 68 G HA3 -0.337 3.624 3.960 0.002 0.000 0.309 68 G C 0.845 175.767 174.900 0.037 0.000 1.411 68 G CA 1.499 46.558 45.100 -0.069 0.000 1.037 68 G HN 2.253 nan 8.290 nan 0.000 0.687 69 T N -2.244 112.266 114.554 -0.073 0.000 3.016 69 T HA 0.570 4.921 4.350 0.002 0.000 0.271 69 T C 0.251 174.962 174.700 0.017 0.000 0.968 69 T CA 1.100 63.242 62.100 0.069 0.000 0.891 69 T CB 1.312 70.209 68.868 0.048 0.000 1.149 69 T HN 0.493 nan 8.240 nan 0.000 0.524 70 E N 0.683 120.702 120.200 -0.302 0.000 2.185 70 E HA 0.678 5.029 4.350 0.002 0.000 0.261 70 E C -1.732 174.558 176.600 -0.516 0.000 0.879 70 E CA -0.539 55.729 56.400 -0.220 0.000 0.756 70 E CB 1.130 30.747 29.700 -0.138 0.000 1.152 70 E HN 0.319 nan 8.360 nan 0.000 0.416 71 F N 0.898 120.921 119.950 0.122 0.000 2.563 71 F HA 0.633 5.161 4.527 0.002 0.000 0.316 71 F C 0.276 176.281 175.800 0.342 0.000 1.076 71 F CA -0.810 57.321 58.000 0.218 0.000 0.921 71 F CB 2.341 41.471 39.000 0.217 0.000 1.209 71 F HN 0.229 nan 8.300 nan 0.000 0.462 72 T N 1.030 115.858 114.554 0.457 0.000 2.909 72 T HA 0.740 5.091 4.350 0.002 0.000 0.299 72 T C -1.885 172.767 174.700 -0.079 0.000 1.073 72 T CA -0.732 61.497 62.100 0.216 0.000 0.999 72 T CB 1.738 70.637 68.868 0.052 0.000 1.098 72 T HN 0.616 nan 8.240 nan 0.000 0.477 73 L N 2.609 123.485 121.223 -0.579 0.000 2.341 73 L HA 0.853 5.194 4.340 0.002 0.000 0.278 73 L C -0.242 176.325 176.870 -0.505 0.000 1.005 73 L CA 0.056 54.351 54.840 -0.907 0.000 0.818 73 L CB 2.098 43.036 42.059 -1.867 0.000 1.259 73 L HN 1.101 nan 8.230 nan 0.000 0.418 74 T N 5.238 119.583 114.554 -0.349 0.000 2.886 74 T HA 0.669 5.020 4.350 0.002 0.000 0.292 74 T C -0.799 173.728 174.700 -0.288 0.000 1.012 74 T CA -0.494 61.439 62.100 -0.278 0.000 0.982 74 T CB 0.764 69.516 68.868 -0.192 0.000 1.018 74 T HN 0.502 nan 8.240 nan 0.000 0.451 75 I N 4.974 125.341 120.570 -0.340 0.000 2.390 75 I HA 0.232 4.403 4.170 0.002 0.000 0.283 75 I C 1.677 177.591 176.117 -0.337 0.000 1.016 75 I CA -0.806 60.215 61.300 -0.465 0.000 1.151 75 I CB 1.801 39.472 38.000 -0.549 0.000 1.293 75 I HN 0.906 nan 8.210 nan 0.000 0.458 76 S N 3.326 118.851 115.700 -0.292 0.000 2.370 76 S HA -0.081 4.390 4.470 0.002 0.000 0.226 76 S C 0.860 175.351 174.600 -0.182 0.000 1.033 76 S CA 1.039 59.119 58.200 -0.200 0.000 1.011 76 S CB -0.172 62.932 63.200 -0.160 0.000 0.852 76 S HN 0.629 nan 8.310 nan 0.000 0.457 77 T N 2.543 116.968 114.554 -0.214 0.000 3.008 77 T HA 0.472 4.823 4.350 0.002 0.000 0.328 77 T C -0.940 173.639 174.700 -0.202 0.000 1.020 77 T CA -0.623 61.377 62.100 -0.167 0.000 1.043 77 T CB 1.300 70.095 68.868 -0.122 0.000 1.010 77 T HN 0.236 nan 8.240 nan 0.000 0.466 78 L N 4.415 125.519 121.223 -0.199 0.000 2.559 78 L HA 0.240 4.581 4.340 0.002 0.000 0.274 78 L C 0.436 177.203 176.870 -0.171 0.000 1.205 78 L CA 0.776 55.474 54.840 -0.237 0.000 0.907 78 L CB 0.046 41.952 42.059 -0.255 0.000 1.153 78 L HN 0.424 nan 8.230 nan 0.000 0.490 79 R N 5.350 125.750 120.500 -0.167 0.000 2.758 79 R HA 0.402 4.743 4.340 0.002 0.000 0.265 79 R C -1.763 174.502 176.300 -0.059 0.000 1.016 79 R CA -2.136 53.924 56.100 -0.066 0.000 1.040 79 R CB 0.089 30.375 30.300 -0.022 0.000 1.152 79 R HN 0.328 nan 8.270 nan 0.000 0.503 80 P HA -0.148 nan 4.420 nan 0.000 0.218 80 P C 0.577 178.006 177.300 0.214 0.000 1.148 80 P CA 1.245 64.477 63.100 0.220 0.000 0.822 80 P CB 0.289 32.095 31.700 0.176 0.000 0.784 81 E N -1.080 119.192 120.200 0.120 0.000 2.494 81 E HA -0.058 4.293 4.350 0.002 0.000 0.193 81 E C 0.372 177.044 176.600 0.121 0.000 1.074 81 E CA 0.648 57.124 56.400 0.127 0.000 0.867 81 E CB -0.712 29.053 29.700 0.109 0.000 0.924 81 E HN 0.295 nan 8.360 nan 0.000 0.502 82 D N 0.205 120.624 120.400 0.031 0.000 2.360 82 D HA 0.058 4.699 4.640 0.002 0.000 0.210 82 D C -0.427 175.872 176.300 -0.001 0.000 1.047 82 D CA -0.014 54.025 54.000 0.064 0.000 0.854 82 D CB -0.128 40.649 40.800 -0.038 0.000 0.936 82 D HN 0.073 nan 8.370 nan 0.000 0.514 83 F N 1.455 121.514 119.950 0.182 0.000 2.487 83 F HA 0.424 4.953 4.527 0.002 0.000 0.364 83 F C 0.933 176.820 175.800 0.146 0.000 1.126 83 F CA -0.282 57.818 58.000 0.167 0.000 1.135 83 F CB 0.265 39.332 39.000 0.113 0.000 1.127 83 F HN -0.142 nan 8.300 nan 0.000 0.559 84 A N 1.856 124.854 122.820 0.295 0.000 2.799 84 A HA 0.733 5.054 4.320 0.002 0.000 0.308 84 A C -0.940 176.692 177.584 0.079 0.000 1.108 84 A CA -0.827 51.281 52.037 0.118 0.000 0.600 84 A CB 0.586 19.551 19.000 -0.059 0.000 1.452 84 A HN 0.280 nan 8.150 nan 0.000 0.617 85 T N 0.680 115.174 114.554 -0.100 0.000 2.823 85 T HA 0.664 5.015 4.350 0.002 0.000 0.279 85 T C -1.507 172.978 174.700 -0.359 0.000 0.998 85 T CA 0.185 62.218 62.100 -0.112 0.000 0.994 85 T CB 0.583 69.396 68.868 -0.093 0.000 0.960 85 T HN 0.361 nan 8.240 nan 0.000 0.448 86 Y N 1.250 121.491 120.300 -0.099 0.000 2.409 86 Y HA 0.621 5.173 4.550 0.002 0.000 0.339 86 Y C -0.501 175.351 175.900 -0.080 0.000 1.033 86 Y CA -1.000 57.132 58.100 0.054 0.000 1.094 86 Y CB 1.328 39.892 38.460 0.173 0.000 1.210 86 Y HN 0.596 nan 8.280 nan 0.000 0.456 87 Y N 0.748 121.345 120.300 0.494 0.000 2.545 87 Y HA 0.592 5.143 4.550 0.002 0.000 0.348 87 Y C -0.285 175.854 175.900 0.398 0.000 1.002 87 Y CA -1.252 57.095 58.100 0.412 0.000 1.039 87 Y CB 1.860 40.505 38.460 0.308 0.000 1.271 87 Y HN 0.773 nan 8.280 nan 0.000 0.467 88 c N 1.414 120.188 118.600 0.290 0.000 2.561 88 c HA 0.810 5.381 4.570 0.002 0.000 0.319 88 c C -0.996 173.032 174.090 -0.103 0.000 1.198 88 c CA -0.541 55.633 56.329 -0.258 0.000 1.665 88 c CB 1.374 43.334 42.510 -0.917 0.000 2.258 88 c HN 0.919 nan 8.230 nan 0.000 0.493 89 Q N 2.022 121.659 119.800 -0.272 0.000 2.347 89 Q HA 0.380 4.721 4.340 0.002 0.000 0.271 89 Q C -1.339 174.384 176.000 -0.461 0.000 1.064 89 Q CA -0.191 55.342 55.803 -0.451 0.000 0.800 89 Q CB 1.989 30.382 28.738 -0.576 0.000 1.304 89 Q HN 0.917 nan 8.270 nan 0.000 0.438 90 Q N 3.918 123.464 119.800 -0.424 0.000 2.241 90 Q HA 0.315 4.656 4.340 0.002 0.000 0.254 90 Q C -1.151 174.623 176.000 -0.377 0.000 0.917 90 Q CA -0.195 55.401 55.803 -0.345 0.000 0.919 90 Q CB 1.164 29.789 28.738 -0.188 0.000 1.237 90 Q HN 0.778 nan 8.270 nan 0.000 0.434 91 L N 3.738 124.711 121.223 -0.418 0.000 3.431 91 L HA 0.195 4.537 4.340 0.002 0.000 0.316 91 L C 0.636 177.251 176.870 -0.426 0.000 1.305 91 L CA -0.040 54.381 54.840 -0.698 0.000 0.995 91 L CB 0.196 41.775 42.059 -0.799 0.000 1.411 91 L HN 0.690 nan 8.230 nan 0.000 0.610 92 H N -0.101 118.729 119.070 -0.400 0.000 2.520 92 H HA 0.329 4.887 4.556 0.002 0.000 0.279 92 H C -0.142 174.845 175.328 -0.569 0.000 0.990 92 H CA 0.579 56.326 56.048 -0.502 0.000 1.288 92 H CB 0.395 29.780 29.762 -0.628 0.000 1.446 92 H HN 0.111 nan 8.280 nan 0.000 0.538 93 F N -0.815 119.038 119.950 -0.162 0.000 2.577 93 F HA 0.345 4.873 4.527 0.002 0.000 0.318 93 F C -0.973 174.771 175.800 -0.092 0.000 1.065 93 F CA -1.254 56.654 58.000 -0.154 0.000 0.929 93 F CB 1.504 40.490 39.000 -0.023 0.000 1.237 93 F HN -0.165 nan 8.300 nan 0.000 0.468 94 Y N 2.216 122.654 120.300 0.230 0.000 2.323 94 Y HA 0.396 4.947 4.550 0.002 0.000 0.331 94 Y C -1.782 174.156 175.900 0.063 0.000 1.092 94 Y CA -1.842 56.290 58.100 0.054 0.000 1.150 94 Y CB 0.862 39.294 38.460 -0.046 0.000 1.200 94 Y HN 0.282 nan 8.280 nan 0.000 0.472 95 P HA 0.138 nan 4.420 nan 0.000 0.279 95 P C -1.172 176.241 177.300 0.188 0.000 1.252 95 P CA -0.482 62.722 63.100 0.174 0.000 0.811 95 P CB 0.814 32.577 31.700 0.103 0.000 1.035 96 H N 0.362 119.473 119.070 0.068 0.000 3.356 96 H HA 0.096 4.653 4.556 0.002 0.000 0.260 96 H C 0.253 175.481 175.328 -0.167 0.000 1.570 96 H CA -0.486 55.512 56.048 -0.082 0.000 1.547 96 H CB -0.468 29.229 29.762 -0.109 0.000 1.774 96 H HN 0.333 nan 8.280 nan 0.000 0.542 97 T N 2.912 117.466 114.554 -0.001 0.000 2.934 97 T HA -0.020 4.331 4.350 0.002 0.000 0.306 97 T C 0.181 174.752 174.700 -0.214 0.000 1.042 97 T CA 0.268 62.347 62.100 -0.034 0.000 1.145 97 T CB 0.389 69.270 68.868 0.023 0.000 0.982 97 T HN 0.224 nan 8.240 nan 0.000 0.544 98 F N 0.681 120.641 119.950 0.017 0.000 2.458 98 F HA 0.581 5.109 4.527 0.002 0.000 0.330 98 F C 1.171 177.007 175.800 0.060 0.000 1.082 98 F CA -0.644 57.362 58.000 0.010 0.000 0.995 98 F CB 1.312 40.279 39.000 -0.055 0.000 1.170 98 F HN 0.715 nan 8.300 nan 0.000 0.478 99 G N 0.281 109.264 108.800 0.306 0.000 2.580 99 G HA2 0.379 4.340 3.960 0.002 0.000 0.278 99 G HA3 0.379 4.340 3.960 0.002 0.000 0.278 99 G C 0.940 176.046 174.900 0.342 0.000 1.212 99 G CA -0.272 44.976 45.100 0.246 0.000 0.939 99 G HN 0.906 nan 8.290 nan 0.000 0.513 100 G N -1.383 107.562 108.800 0.242 0.000 2.598 100 G HA2 0.455 4.416 3.960 0.002 0.000 0.215 100 G HA3 0.455 4.416 3.960 0.002 0.000 0.215 100 G C 1.011 176.041 174.900 0.215 0.000 1.131 100 G CA 0.987 46.225 45.100 0.231 0.000 0.785 100 G HN 1.988 nan 8.290 nan 0.000 0.539 101 G N -1.630 107.235 108.800 0.107 0.000 2.692 101 G HA2 0.319 4.280 3.960 0.002 0.000 0.686 101 G HA3 0.319 4.280 3.960 0.002 0.000 0.686 101 G C -0.286 174.566 174.900 -0.079 0.000 1.243 101 G CA 0.066 44.998 45.100 -0.280 0.000 0.782 101 G HN 1.331 nan 8.290 nan 0.000 0.625 102 T N -0.746 113.779 114.554 -0.049 0.000 2.928 102 T HA 0.668 5.019 4.350 0.002 0.000 0.296 102 T C 0.043 174.804 174.700 0.102 0.000 1.000 102 T CA -0.330 61.807 62.100 0.061 0.000 0.989 102 T CB 1.538 70.475 68.868 0.115 0.000 1.005 102 T HN 1.008 nan 8.240 nan 0.000 0.442 103 R N 3.454 124.008 120.500 0.091 0.000 2.357 103 R HA 0.602 4.943 4.340 0.002 0.000 0.296 103 R C -1.277 175.142 176.300 0.198 0.000 1.052 103 R CA -0.520 55.661 56.100 0.136 0.000 0.988 103 R CB 0.858 31.216 30.300 0.098 0.000 1.025 103 R HN 0.568 nan 8.270 nan 0.000 0.469 104 V N 5.685 125.770 119.914 0.284 0.000 2.326 104 V HA 0.161 4.282 4.120 0.002 0.000 0.281 104 V C -0.597 175.790 176.094 0.487 0.000 1.015 104 V CA -0.704 61.792 62.300 0.327 0.000 0.823 104 V CB 1.163 33.161 31.823 0.293 0.000 1.009 104 V HN 0.913 nan 8.190 nan 0.000 0.436 105 D N 3.752 124.417 120.400 0.441 0.000 2.467 105 D HA 0.491 5.132 4.640 0.002 0.000 0.245 105 D C -0.250 176.183 176.300 0.222 0.000 1.038 105 D CA -0.794 53.434 54.000 0.380 0.000 1.038 105 D CB 1.804 42.828 40.800 0.373 0.000 1.278 105 D HN 0.184 nan 8.370 nan 0.000 0.564 106 V N 0.559 120.293 119.914 -0.299 0.000 2.521 106 V HA 0.143 4.264 4.120 0.002 0.000 0.286 106 V C 1.019 177.023 176.094 -0.150 0.000 1.034 106 V CA -0.366 61.641 62.300 -0.489 0.000 1.045 106 V CB -0.100 31.310 31.823 -0.688 0.000 0.974 106 V HN 0.561 nan 8.190 nan 0.000 0.480 107 R N 5.990 126.464 120.500 -0.044 0.000 2.441 107 R HA 0.621 4.962 4.340 0.002 0.000 0.284 107 R C 0.076 176.228 176.300 -0.246 0.000 1.070 107 R CA -0.434 55.641 56.100 -0.042 0.000 1.047 107 R CB 0.725 31.076 30.300 0.086 0.000 1.016 107 R HN 0.953 nan 8.270 nan 0.000 0.477 108 R N 0.137 120.376 120.500 -0.434 0.000 2.844 108 R HA 0.324 4.666 4.340 0.002 0.000 0.264 108 R C -1.182 174.997 176.300 -0.201 0.000 1.077 108 R CA -0.810 55.072 56.100 -0.363 0.000 0.953 108 R CB 0.375 30.376 30.300 -0.499 0.000 1.272 108 R HN 0.645 nan 8.270 nan 0.000 0.447 109 T N -0.720 113.776 114.554 -0.096 0.000 2.918 109 T HA 0.276 4.627 4.350 0.002 0.000 0.302 109 T C 0.598 175.381 174.700 0.139 0.000 1.045 109 T CA -0.778 61.340 62.100 0.030 0.000 1.114 109 T CB 0.957 69.838 68.868 0.022 0.000 0.965 109 T HN 0.323 nan 8.240 nan 0.000 0.540 110 V N 2.154 122.191 119.914 0.206 0.000 2.617 110 V HA 0.425 4.546 4.120 0.002 0.000 0.304 110 V C 0.718 176.956 176.094 0.240 0.000 1.040 110 V CA 0.311 62.785 62.300 0.290 0.000 1.149 110 V CB -0.162 31.789 31.823 0.213 0.000 0.914 110 V HN 1.249 nan 8.190 nan 0.000 0.487 111 A N 4.946 127.954 122.820 0.313 0.000 2.414 111 A HA 0.821 5.142 4.320 0.002 0.000 0.286 111 A C -0.058 177.634 177.584 0.179 0.000 1.073 111 A CA -0.130 52.033 52.037 0.211 0.000 0.727 111 A CB 1.232 20.338 19.000 0.176 0.000 1.215 111 A HN 1.274 nan 8.150 nan 0.000 0.430 112 A N 4.035 126.908 122.820 0.089 0.000 2.386 112 A HA 0.739 5.060 4.320 0.002 0.000 0.248 112 A C -2.266 175.274 177.584 -0.074 0.000 1.082 112 A CA -1.257 50.741 52.037 -0.064 0.000 0.789 112 A CB -0.216 18.786 19.000 0.003 0.000 1.025 112 A HN 0.600 nan 8.150 nan 0.000 0.490 113 P HA 0.205 nan 4.420 nan 0.000 0.279 113 P C -0.628 176.646 177.300 -0.043 0.000 1.239 113 P CA -0.182 62.900 63.100 -0.029 0.000 0.789 113 P CB 1.112 32.662 31.700 -0.250 0.000 0.933 114 S N 1.410 117.136 115.700 0.042 0.000 2.465 114 S HA 0.279 4.750 4.470 0.002 0.000 0.279 114 S C 0.260 174.759 174.600 -0.168 0.000 1.201 114 S CA -0.501 57.653 58.200 -0.076 0.000 1.053 114 S CB 0.270 63.541 63.200 0.119 0.000 0.953 114 S HN 0.203 nan 8.310 nan 0.000 0.488 115 V N 4.987 124.645 119.914 -0.428 0.000 2.435 115 V HA 0.599 4.720 4.120 0.002 0.000 0.290 115 V C -0.776 174.920 176.094 -0.663 0.000 1.030 115 V CA -0.526 61.563 62.300 -0.352 0.000 0.881 115 V CB 0.639 32.312 31.823 -0.250 0.000 0.983 115 V HN 0.738 nan 8.190 nan 0.000 0.445 116 F N 4.144 124.015 119.950 -0.132 0.000 2.588 116 F HA 0.671 5.199 4.527 0.002 0.000 0.310 116 F C -0.292 175.285 175.800 -0.372 0.000 1.082 116 F CA -0.684 57.147 58.000 -0.282 0.000 0.929 116 F CB 1.987 40.751 39.000 -0.395 0.000 1.254 116 F HN 0.322 nan 8.300 nan 0.000 0.455 117 I N 2.539 122.972 120.570 -0.228 0.000 2.465 117 I HA 0.574 4.745 4.170 0.002 0.000 0.291 117 I C -1.783 174.173 176.117 -0.268 0.000 1.014 117 I CA -0.666 60.577 61.300 -0.095 0.000 1.093 117 I CB 1.212 39.316 38.000 0.173 0.000 1.267 117 I HN 0.428 nan 8.210 nan 0.000 0.431 118 F N 8.382 128.463 119.950 0.219 0.000 2.449 118 F HA 0.587 5.115 4.527 0.002 0.000 0.342 118 F C -2.153 173.623 175.800 -0.040 0.000 1.127 118 F CA -2.233 55.799 58.000 0.053 0.000 0.975 118 F CB 1.212 40.241 39.000 0.049 0.000 1.146 118 F HN 0.256 nan 8.300 nan 0.000 0.444 119 P HA 0.272 nan 4.420 nan 0.000 0.278 119 P C -2.684 174.522 177.300 -0.157 0.000 1.266 119 P CA -1.747 61.133 63.100 -0.367 0.000 0.807 119 P CB 0.452 31.548 31.700 -1.007 0.000 1.094 120 P HA 0.023 nan 4.420 nan 0.000 0.272 120 P C 0.081 177.282 177.300 -0.166 0.000 1.223 120 P CA 0.165 63.125 63.100 -0.234 0.000 0.784 120 P CB 0.292 31.723 31.700 -0.448 0.000 0.923 121 S N 0.443 116.067 115.700 -0.125 0.000 2.617 121 S HA 0.148 4.620 4.470 0.002 0.000 0.269 121 S C 0.791 175.346 174.600 -0.074 0.000 1.292 121 S CA -0.438 57.710 58.200 -0.086 0.000 1.010 121 S CB 0.552 63.708 63.200 -0.074 0.000 0.944 121 S HN 0.303 nan 8.310 nan 0.000 0.536 122 D N 0.742 121.116 120.400 -0.043 0.000 2.219 122 D HA -0.089 4.552 4.640 0.002 0.000 0.205 122 D C 1.662 177.945 176.300 -0.028 0.000 0.970 122 D CA 1.136 55.122 54.000 -0.023 0.000 0.851 122 D CB -0.210 40.586 40.800 -0.007 0.000 0.943 122 D HN 0.859 nan 8.370 nan 0.000 0.488 123 E N 0.356 120.534 120.200 -0.036 0.000 2.110 123 E HA -0.203 4.148 4.350 0.002 0.000 0.193 123 E C 1.912 178.488 176.600 -0.041 0.000 0.988 123 E CA 0.741 57.120 56.400 -0.034 0.000 0.804 123 E CB 0.139 29.817 29.700 -0.036 0.000 0.745 123 E HN 0.281 nan 8.360 nan 0.000 0.458 124 Q N 0.216 119.981 119.800 -0.058 0.000 2.096 124 Q HA -0.098 4.244 4.340 0.002 0.000 0.197 124 Q C 2.409 178.370 176.000 -0.064 0.000 0.964 124 Q CA 0.612 56.375 55.803 -0.068 0.000 0.838 124 Q CB 0.042 28.723 28.738 -0.094 0.000 0.906 124 Q HN 0.322 nan 8.270 nan 0.000 0.444 125 L N 0.761 121.942 121.223 -0.069 0.000 2.043 125 L HA -0.262 4.079 4.340 0.002 0.000 0.212 125 L C 2.445 179.306 176.870 -0.014 0.000 1.075 125 L CA 1.564 56.378 54.840 -0.043 0.000 0.752 125 L CB -0.358 41.693 42.059 -0.014 0.000 0.891 125 L HN 0.187 nan 8.230 nan 0.000 0.432 126 K N -0.185 120.207 120.400 -0.013 0.000 2.152 126 K HA -0.151 4.171 4.320 0.002 0.000 0.206 126 K C 2.067 178.662 176.600 -0.009 0.000 1.048 126 K CA 1.655 57.938 56.287 -0.006 0.000 0.933 126 K CB -0.129 32.366 32.500 -0.008 0.000 0.721 126 K HN 0.406 nan 8.250 nan 0.000 0.447 127 S N -0.949 114.740 115.700 -0.018 0.000 2.607 127 S HA 0.087 4.558 4.470 0.002 0.000 0.224 127 S C 1.391 175.982 174.600 -0.014 0.000 0.969 127 S CA 0.421 58.610 58.200 -0.018 0.000 0.927 127 S CB 0.316 63.500 63.200 -0.026 0.000 0.772 127 S HN 0.456 nan 8.310 nan 0.000 0.533 128 G N 0.004 108.798 108.800 -0.011 0.000 2.175 128 G HA2 -0.199 3.762 3.960 0.002 0.000 0.244 128 G HA3 -0.199 3.762 3.960 0.002 0.000 0.244 128 G C 0.117 175.012 174.900 -0.009 0.000 0.982 128 G CA 0.193 45.292 45.100 -0.002 0.000 0.641 128 G HN 0.634 nan 8.290 nan 0.000 0.527 129 T N 0.103 114.638 114.554 -0.032 0.000 2.907 129 T HA 0.792 5.143 4.350 0.002 0.000 0.292 129 T C -0.273 174.365 174.700 -0.104 0.000 1.043 129 T CA 0.345 62.415 62.100 -0.050 0.000 1.003 129 T CB 2.055 70.894 68.868 -0.049 0.000 1.084 129 T HN 1.493 nan 8.240 nan 0.000 0.483 130 A N 1.691 124.426 122.820 -0.143 0.000 2.357 130 A HA 0.717 5.038 4.320 0.002 0.000 0.295 130 A C -0.357 177.071 177.584 -0.260 0.000 1.121 130 A CA -0.658 51.201 52.037 -0.296 0.000 0.742 130 A CB 1.031 19.725 19.000 -0.510 0.000 1.181 130 A HN 0.627 nan 8.150 nan 0.000 0.454 131 S N 1.137 116.694 115.700 -0.239 0.000 2.456 131 S HA 0.570 5.042 4.470 0.002 0.000 0.316 131 S C -0.347 174.157 174.600 -0.161 0.000 1.089 131 S CA -0.456 57.639 58.200 -0.176 0.000 1.101 131 S CB 1.325 64.459 63.200 -0.111 0.000 0.995 131 S HN 0.626 nan 8.310 nan 0.000 0.468 132 V N 4.143 123.959 119.914 -0.164 0.000 2.384 132 V HA 0.622 4.743 4.120 0.002 0.000 0.287 132 V C 0.005 176.180 176.094 0.136 0.000 1.020 132 V CA -0.782 61.510 62.300 -0.013 0.000 0.850 132 V CB 1.291 33.066 31.823 -0.079 0.000 0.987 132 V HN 0.684 nan 8.190 nan 0.000 0.436 133 V N 3.612 123.764 119.914 0.397 0.000 2.715 133 V HA 0.764 4.886 4.120 0.002 0.000 0.310 133 V C -0.542 175.959 176.094 0.678 0.000 1.054 133 V CA -0.477 62.145 62.300 0.536 0.000 0.928 133 V CB 1.658 33.696 31.823 0.359 0.000 1.007 133 V HN 1.003 nan 8.190 nan 0.000 0.437 134 c N 6.575 125.536 118.600 0.602 0.000 2.379 134 c HA 0.840 5.411 4.570 0.002 0.000 0.323 134 c C -0.627 173.641 174.090 0.297 0.000 1.262 134 c CA -0.570 55.944 56.329 0.308 0.000 1.581 134 c CB 0.599 43.094 42.510 -0.024 0.000 2.221 134 c HN 1.125 nan 8.230 nan 0.000 0.497 135 L N 6.366 127.760 121.223 0.285 0.000 2.341 135 L HA 0.783 5.124 4.340 0.002 0.000 0.278 135 L C -1.388 175.652 176.870 0.283 0.000 1.005 135 L CA -0.163 54.877 54.840 0.333 0.000 0.818 135 L CB 1.447 43.778 42.059 0.454 0.000 1.259 135 L HN 0.569 nan 8.230 nan 0.000 0.418 136 L N 5.736 127.113 121.223 0.256 0.000 2.295 136 L HA 0.499 4.840 4.340 0.002 0.000 0.281 136 L C -0.064 177.061 176.870 0.426 0.000 1.018 136 L CA 0.076 55.045 54.840 0.215 0.000 0.841 136 L CB 0.940 43.001 42.059 0.004 0.000 1.218 136 L HN 0.651 nan 8.230 nan 0.000 0.424 137 N N 2.964 121.897 118.700 0.389 0.000 2.430 137 N HA 0.168 4.909 4.740 0.002 0.000 0.292 137 N C -0.537 175.150 175.510 0.294 0.000 1.051 137 N CA -0.452 52.802 53.050 0.339 0.000 0.917 137 N CB 0.877 39.567 38.487 0.338 0.000 1.164 137 N HN 0.503 nan 8.380 nan 0.000 0.484 138 N N 2.123 120.915 118.700 0.153 0.000 2.650 138 N HA -0.228 4.513 4.740 0.002 0.000 0.272 138 N C -1.113 174.459 175.510 0.103 0.000 1.058 138 N CA 1.019 54.096 53.050 0.046 0.000 0.765 138 N CB -1.435 37.083 38.487 0.052 0.000 0.902 138 N HN 0.428 nan 8.380 nan 0.000 0.551 139 F N -1.405 118.592 119.950 0.079 0.000 2.594 139 F HA 0.854 5.382 4.527 0.002 0.000 0.335 139 F C -0.298 175.666 175.800 0.274 0.000 1.058 139 F CA -1.399 56.620 58.000 0.032 0.000 0.981 139 F CB 1.348 40.188 39.000 -0.267 0.000 1.289 139 F HN 0.048 nan 8.300 nan 0.000 0.490 140 Y N 1.342 121.879 120.300 0.395 0.000 2.474 140 Y HA 0.435 4.986 4.550 0.002 0.000 0.326 140 Y C -2.952 173.248 175.900 0.501 0.000 1.160 140 Y CA -2.079 56.267 58.100 0.410 0.000 1.056 140 Y CB 2.322 40.906 38.460 0.207 0.000 1.330 140 Y HN 0.531 nan 8.280 nan 0.000 0.447 141 P HA 0.178 nan 4.420 nan 0.000 0.277 141 P C 0.153 177.359 177.300 -0.157 0.000 1.276 141 P CA -0.088 62.447 63.100 -0.942 0.000 0.788 141 P CB 1.123 32.368 31.700 -0.758 0.000 1.114 142 R N -0.006 120.263 120.500 -0.385 0.000 2.127 142 R HA -0.109 4.232 4.340 0.002 0.000 0.238 142 R C 0.646 176.934 176.300 -0.020 0.000 1.134 142 R CA 1.134 56.971 56.100 -0.438 0.000 0.975 142 R CB -0.167 29.485 30.300 -1.080 0.000 0.865 142 R HN 0.526 nan 8.270 nan 0.000 0.447 143 E N 0.714 120.874 120.200 -0.067 0.000 2.344 143 E HA 0.341 4.692 4.350 0.002 0.000 0.270 143 E C -0.742 175.856 176.600 -0.005 0.000 1.021 143 E CA 0.210 56.585 56.400 -0.042 0.000 0.887 143 E CB 1.388 31.029 29.700 -0.098 0.000 0.997 143 E HN 0.332 nan 8.360 nan 0.000 0.429 144 A N 2.689 125.503 122.820 -0.010 0.000 2.581 144 A HA 0.674 4.995 4.320 0.002 0.000 0.290 144 A C -1.219 176.321 177.584 -0.074 0.000 1.119 144 A CA -0.834 51.161 52.037 -0.069 0.000 0.670 144 A CB 1.724 20.568 19.000 -0.260 0.000 1.280 144 A HN 0.630 nan 8.150 nan 0.000 0.425 145 K N -0.041 120.301 120.400 -0.097 0.000 2.565 145 K HA 0.629 4.950 4.320 0.002 0.000 0.251 145 K C -2.101 174.440 176.600 -0.099 0.000 0.956 145 K CA -0.491 55.753 56.287 -0.073 0.000 0.809 145 K CB 1.935 34.403 32.500 -0.054 0.000 1.267 145 K HN 0.596 nan 8.250 nan 0.000 0.438 146 V N 3.278 123.139 119.914 -0.087 0.000 2.398 146 V HA 0.428 4.549 4.120 0.002 0.000 0.286 146 V C -0.849 175.171 176.094 -0.123 0.000 1.026 146 V CA -0.456 61.755 62.300 -0.148 0.000 0.868 146 V CB 1.351 33.089 31.823 -0.143 0.000 0.982 146 V HN 0.842 nan 8.190 nan 0.000 0.443 147 Q N 3.747 123.436 119.800 -0.186 0.000 2.310 147 Q HA 0.428 4.769 4.340 0.002 0.000 0.270 147 Q C -1.590 174.319 176.000 -0.153 0.000 1.025 147 Q CA -0.291 55.456 55.803 -0.094 0.000 0.772 147 Q CB 1.270 29.973 28.738 -0.059 0.000 1.253 147 Q HN 0.644 nan 8.270 nan 0.000 0.450 148 W N 3.253 124.553 121.300 0.000 0.000 2.316 148 W HA 0.548 5.209 4.660 0.002 0.000 0.321 148 W C -0.109 176.389 176.519 -0.035 0.000 1.203 148 W CA -0.279 57.067 57.345 0.002 0.000 1.214 148 W CB 1.200 30.680 29.460 0.033 0.000 1.169 148 W HN 0.407 nan 8.180 nan 0.000 0.561 149 K N 1.390 121.911 120.400 0.202 0.000 2.468 149 K HA 0.615 4.936 4.320 0.002 0.000 0.252 149 K C -1.610 174.958 176.600 -0.053 0.000 0.932 149 K CA -0.731 55.577 56.287 0.035 0.000 0.794 149 K CB 2.229 34.709 32.500 -0.033 0.000 1.241 149 K HN 0.169 nan 8.250 nan 0.000 0.428 150 V N 3.248 123.049 119.914 -0.188 0.000 2.443 150 V HA 0.201 4.322 4.120 0.002 0.000 0.293 150 V C -0.556 175.307 176.094 -0.385 0.000 1.021 150 V CA -0.816 61.213 62.300 -0.450 0.000 0.848 150 V CB 1.568 33.061 31.823 -0.550 0.000 0.998 150 V HN 0.906 nan 8.190 nan 0.000 0.424 151 D N 4.421 124.613 120.400 -0.347 0.000 2.702 151 D HA -0.214 4.427 4.640 0.002 0.000 0.233 151 D C 1.006 177.223 176.300 -0.139 0.000 1.164 151 D CA 1.240 55.123 54.000 -0.195 0.000 0.638 151 D CB -0.607 40.121 40.800 -0.121 0.000 1.041 151 D HN 0.855 nan 8.370 nan 0.000 0.422 152 N N -2.900 115.720 118.700 -0.135 0.000 2.909 152 N HA -0.225 4.516 4.740 0.002 0.000 0.242 152 N C 0.071 175.533 175.510 -0.080 0.000 0.975 152 N CA 1.323 54.319 53.050 -0.091 0.000 0.921 152 N CB -1.160 37.287 38.487 -0.067 0.000 1.112 152 N HN 0.572 nan 8.380 nan 0.000 0.581 153 A N 0.491 123.246 122.820 -0.109 0.000 2.309 153 A HA 0.592 4.913 4.320 0.002 0.000 0.298 153 A C 0.372 177.919 177.584 -0.062 0.000 1.165 153 A CA -0.395 51.590 52.037 -0.086 0.000 0.821 153 A CB 0.681 19.610 19.000 -0.118 0.000 1.102 153 A HN 0.204 nan 8.150 nan 0.000 0.500 154 L N 2.298 123.504 121.223 -0.029 0.000 2.360 154 L HA 0.191 4.532 4.340 0.002 0.000 0.276 154 L C 0.126 177.007 176.870 0.018 0.000 1.121 154 L CA 0.412 55.253 54.840 0.003 0.000 0.845 154 L CB 0.762 42.823 42.059 0.004 0.000 1.143 154 L HN 0.638 nan 8.230 nan 0.000 0.452 155 Q N 2.871 122.710 119.800 0.066 0.000 2.235 155 Q HA 0.495 4.836 4.340 0.002 0.000 0.250 155 Q C -0.640 175.408 176.000 0.079 0.000 0.909 155 Q CA -0.172 55.673 55.803 0.069 0.000 0.910 155 Q CB 1.811 30.617 28.738 0.113 0.000 1.223 155 Q HN 0.586 nan 8.270 nan 0.000 0.432 156 S N -0.533 115.196 115.700 0.048 0.000 2.533 156 S HA 0.567 5.038 4.470 0.002 0.000 0.271 156 S C 0.315 174.935 174.600 0.033 0.000 1.143 156 S CA 0.373 58.602 58.200 0.049 0.000 0.891 156 S CB 1.084 64.306 63.200 0.037 0.000 1.105 156 S HN 0.878 nan 8.310 nan 0.000 0.468 157 G N 3.626 112.448 108.800 0.036 0.000 2.184 157 G HA2 -0.276 3.685 3.960 0.002 0.000 0.264 157 G HA3 -0.276 3.685 3.960 0.002 0.000 0.264 157 G C 0.141 175.049 174.900 0.013 0.000 0.975 157 G CA 0.707 45.822 45.100 0.025 0.000 0.642 157 G HN 1.164 nan 8.290 nan 0.000 0.536 158 N N -0.836 117.865 118.700 0.003 0.000 2.351 158 N HA 0.402 5.143 4.740 0.002 0.000 0.254 158 N C 0.227 175.693 175.510 -0.072 0.000 1.241 158 N CA 0.232 53.264 53.050 -0.030 0.000 0.883 158 N CB 0.857 39.320 38.487 -0.040 0.000 1.202 158 N HN 0.659 nan 8.380 nan 0.000 0.512 159 S N -0.211 115.476 115.700 -0.023 0.000 2.627 159 S HA 0.464 4.935 4.470 0.002 0.000 0.283 159 S C -1.317 173.316 174.600 0.056 0.000 1.127 159 S CA -0.635 57.555 58.200 -0.016 0.000 0.863 159 S CB 2.733 65.968 63.200 0.058 0.000 1.121 159 S HN 0.192 nan 8.310 nan 0.000 0.479 160 Q N 0.447 120.296 119.800 0.082 0.000 2.345 160 Q HA 0.464 4.806 4.340 0.002 0.000 0.275 160 Q C -1.482 174.596 176.000 0.130 0.000 1.063 160 Q CA -0.618 55.239 55.803 0.089 0.000 0.819 160 Q CB 2.694 31.465 28.738 0.056 0.000 1.356 160 Q HN 0.894 nan 8.270 nan 0.000 0.418 161 E N 0.094 120.369 120.200 0.125 0.000 2.359 161 E HA 0.785 5.136 4.350 0.002 0.000 0.266 161 E C -1.188 175.481 176.600 0.116 0.000 0.920 161 E CA -0.864 55.621 56.400 0.142 0.000 0.788 161 E CB 2.255 32.046 29.700 0.152 0.000 1.279 161 E HN 0.447 nan 8.360 nan 0.000 0.438 162 S N 0.388 116.164 115.700 0.126 0.000 2.537 162 S HA 0.562 5.033 4.470 0.002 0.000 0.270 162 S C -1.231 173.451 174.600 0.137 0.000 1.142 162 S CA -0.717 57.551 58.200 0.112 0.000 0.870 162 S CB 1.616 64.871 63.200 0.091 0.000 1.112 162 S HN 0.418 nan 8.310 nan 0.000 0.466 163 V N 2.599 122.593 119.914 0.132 0.000 2.769 163 V HA 0.701 4.823 4.120 0.002 0.000 0.312 163 V C 0.729 176.911 176.094 0.146 0.000 1.061 163 V CA -0.498 61.899 62.300 0.162 0.000 0.931 163 V CB 1.920 33.840 31.823 0.162 0.000 1.010 163 V HN 1.142 nan 8.190 nan 0.000 0.433 164 T N 0.192 114.838 114.554 0.153 0.000 2.816 164 T HA 0.442 4.793 4.350 0.002 0.000 0.282 164 T C -0.104 174.690 174.700 0.157 0.000 0.993 164 T CA -0.694 61.472 62.100 0.111 0.000 0.994 164 T CB 1.048 69.948 68.868 0.054 0.000 1.025 164 T HN 0.569 nan 8.240 nan 0.000 0.529 165 E N 0.719 120.970 120.200 0.085 0.000 2.374 165 E HA 0.109 4.460 4.350 0.002 0.000 0.260 165 E C 0.199 176.752 176.600 -0.080 0.000 1.101 165 E CA -0.339 56.112 56.400 0.085 0.000 0.907 165 E CB 0.711 30.439 29.700 0.046 0.000 1.014 165 E HN 0.710 nan 8.360 nan 0.000 0.427 166 Q N 1.239 120.915 119.800 -0.206 0.000 2.304 166 Q HA -0.109 4.232 4.340 0.002 0.000 0.301 166 Q C -0.638 175.152 176.000 -0.349 0.000 1.063 166 Q CA 0.369 55.790 55.803 -0.636 0.000 0.947 166 Q CB 0.414 28.857 28.738 -0.492 0.000 1.201 166 Q HN 0.318 nan 8.270 nan 0.000 0.389 167 D N 0.710 120.890 120.400 -0.366 0.000 2.390 167 D HA -0.007 4.634 4.640 0.002 0.000 0.249 167 D C 0.785 176.972 176.300 -0.189 0.000 1.144 167 D CA 0.392 54.260 54.000 -0.219 0.000 0.880 167 D CB 0.893 41.579 40.800 -0.190 0.000 1.182 167 D HN 0.569 nan 8.370 nan 0.000 0.451 168 S N 3.239 118.860 115.700 -0.131 0.000 2.507 168 S HA -0.174 4.297 4.470 0.002 0.000 0.235 168 S C 1.277 175.811 174.600 -0.109 0.000 0.988 168 S CA 0.740 58.872 58.200 -0.113 0.000 0.944 168 S CB -0.208 62.948 63.200 -0.073 0.000 0.762 168 S HN 0.667 nan 8.310 nan 0.000 0.526 169 K N 0.428 120.764 120.400 -0.107 0.000 2.367 169 K HA 0.296 4.617 4.320 0.002 0.000 0.198 169 K C 0.702 177.236 176.600 -0.111 0.000 1.132 169 K CA 0.605 56.836 56.287 -0.094 0.000 0.941 169 K CB -0.250 32.209 32.500 -0.067 0.000 1.052 169 K HN 0.172 nan 8.250 nan 0.000 0.507 170 D N 1.413 121.739 120.400 -0.125 0.000 2.162 170 D HA 0.024 4.665 4.640 0.002 0.000 0.203 170 D C -0.050 176.136 176.300 -0.190 0.000 0.967 170 D CA 1.331 55.251 54.000 -0.133 0.000 0.840 170 D CB 0.276 41.004 40.800 -0.121 0.000 0.972 170 D HN 0.090 nan 8.370 nan 0.000 0.482 171 S N -1.155 114.400 115.700 -0.240 0.000 3.482 171 S HA -0.160 4.311 4.470 0.002 0.000 0.294 171 S C 0.327 174.728 174.600 -0.330 0.000 1.244 171 S CA 0.775 58.784 58.200 -0.320 0.000 0.911 171 S CB -2.044 60.944 63.200 -0.353 0.000 1.070 171 S HN 0.558 nan 8.310 nan 0.000 0.614 172 T N -1.301 113.071 114.554 -0.303 0.000 2.937 172 T HA 0.800 5.151 4.350 0.002 0.000 0.283 172 T C -0.468 173.901 174.700 -0.552 0.000 1.012 172 T CA -0.622 61.326 62.100 -0.253 0.000 0.997 172 T CB 1.289 70.076 68.868 -0.135 0.000 1.136 172 T HN 0.162 nan 8.240 nan 0.000 0.551 173 Y N -0.777 119.274 120.300 -0.416 0.000 2.524 173 Y HA 0.661 5.212 4.550 0.002 0.000 0.344 173 Y C 0.312 175.727 175.900 -0.808 0.000 1.012 173 Y CA -0.865 56.894 58.100 -0.568 0.000 1.068 173 Y CB 2.751 40.822 38.460 -0.648 0.000 1.249 173 Y HN 0.745 nan 8.280 nan 0.000 0.468 174 S N 2.222 117.821 115.700 -0.169 0.000 2.536 174 S HA 0.685 5.156 4.470 0.002 0.000 0.287 174 S C -1.670 173.102 174.600 0.287 0.000 1.101 174 S CA -0.727 57.529 58.200 0.092 0.000 0.950 174 S CB 1.632 64.887 63.200 0.092 0.000 1.056 174 S HN 0.573 nan 8.310 nan 0.000 0.481 175 L N 1.752 123.257 121.223 0.469 0.000 2.401 175 L HA 0.804 5.145 4.340 0.002 0.000 0.266 175 L C -0.773 176.255 176.870 0.263 0.000 0.991 175 L CA -0.173 54.880 54.840 0.355 0.000 0.818 175 L CB 2.121 44.419 42.059 0.399 0.000 1.321 175 L HN 0.639 nan 8.230 nan 0.000 0.413 176 S N 1.867 117.697 115.700 0.216 0.000 2.502 176 S HA 0.635 5.106 4.470 0.002 0.000 0.304 176 S C -1.114 173.619 174.600 0.222 0.000 1.097 176 S CA -0.408 57.920 58.200 0.214 0.000 1.045 176 S CB 1.485 64.788 63.200 0.173 0.000 1.019 176 S HN 0.635 nan 8.310 nan 0.000 0.481 177 S N 3.247 119.120 115.700 0.289 0.000 2.605 177 S HA 0.604 5.076 4.470 0.002 0.000 0.308 177 S C -0.976 173.906 174.600 0.471 0.000 1.113 177 S CA -0.445 57.978 58.200 0.372 0.000 1.049 177 S CB 1.008 64.466 63.200 0.430 0.000 1.001 177 S HN 0.660 nan 8.310 nan 0.000 0.480 178 T N 5.570 120.287 114.554 0.272 0.000 2.756 178 T HA 0.399 4.751 4.350 0.002 0.000 0.290 178 T C -0.497 174.125 174.700 -0.129 0.000 0.985 178 T CA -0.387 61.777 62.100 0.107 0.000 0.955 178 T CB 0.753 69.653 68.868 0.053 0.000 0.930 178 T HN 0.578 nan 8.240 nan 0.000 0.451 179 L N 4.253 125.167 121.223 -0.515 0.000 2.276 179 L HA 0.572 4.913 4.340 0.002 0.000 0.286 179 L C -0.221 176.413 176.870 -0.394 0.000 1.061 179 L CA 0.370 54.731 54.840 -0.800 0.000 0.807 179 L CB 0.894 41.929 42.059 -1.706 0.000 1.177 179 L HN 0.544 nan 8.230 nan 0.000 0.429 180 T N 6.703 121.111 114.554 -0.244 0.000 2.809 180 T HA 0.677 5.028 4.350 0.002 0.000 0.284 180 T C -0.412 174.237 174.700 -0.084 0.000 0.992 180 T CA -0.336 61.679 62.100 -0.143 0.000 0.957 180 T CB 0.818 69.631 68.868 -0.093 0.000 0.942 180 T HN 0.487 nan 8.240 nan 0.000 0.439 181 L N 1.647 122.837 121.223 -0.056 0.000 2.303 181 L HA 0.705 5.047 4.340 0.002 0.000 0.256 181 L C 0.532 177.415 176.870 0.022 0.000 1.034 181 L CA -1.280 53.574 54.840 0.022 0.000 0.832 181 L CB 2.060 44.195 42.059 0.126 0.000 1.403 181 L HN 0.665 nan 8.230 nan 0.000 0.419 182 S N -0.843 114.892 115.700 0.059 0.000 2.617 182 S HA 0.202 4.673 4.470 0.002 0.000 0.269 182 S C 0.727 175.383 174.600 0.093 0.000 1.292 182 S CA -0.479 57.752 58.200 0.051 0.000 1.010 182 S CB 1.495 64.726 63.200 0.052 0.000 0.944 182 S HN 0.741 nan 8.310 nan 0.000 0.536 183 K N 1.128 121.571 120.400 0.072 0.000 2.063 183 K HA -0.127 4.195 4.320 0.002 0.000 0.208 183 K C 2.164 178.856 176.600 0.153 0.000 1.048 183 K CA 1.386 57.742 56.287 0.116 0.000 0.928 183 K CB -0.889 31.652 32.500 0.069 0.000 0.713 183 K HN 0.770 nan 8.250 nan 0.000 0.442 184 A N 1.502 124.382 122.820 0.099 0.000 1.883 184 A HA -0.208 4.113 4.320 0.002 0.000 0.217 184 A C 1.748 179.386 177.584 0.091 0.000 1.186 184 A CA 2.115 54.197 52.037 0.076 0.000 0.624 184 A CB -0.719 18.310 19.000 0.049 0.000 0.822 184 A HN 0.412 nan 8.150 nan 0.000 0.444 185 D N -1.965 118.513 120.400 0.130 0.000 2.144 185 D HA -0.128 4.513 4.640 0.002 0.000 0.200 185 D C 1.669 178.149 176.300 0.299 0.000 0.978 185 D CA 1.373 55.483 54.000 0.183 0.000 0.833 185 D CB -0.421 40.497 40.800 0.197 0.000 0.961 185 D HN 0.581 nan 8.370 nan 0.000 0.470 186 Y N 1.731 122.139 120.300 0.179 0.000 2.224 186 Y HA -0.125 4.426 4.550 0.002 0.000 0.289 186 Y C 1.561 177.603 175.900 0.237 0.000 1.146 186 Y CA 1.449 59.691 58.100 0.236 0.000 1.182 186 Y CB -0.013 38.485 38.460 0.063 0.000 0.983 186 Y HN -0.027 nan 8.280 nan 0.000 0.524 187 E N -0.214 120.026 120.200 0.067 0.000 2.494 187 E HA -0.039 4.312 4.350 0.002 0.000 0.193 187 E C 1.147 177.683 176.600 -0.106 0.000 1.074 187 E CA 0.039 56.403 56.400 -0.059 0.000 0.867 187 E CB 0.088 29.808 29.700 0.034 0.000 0.924 187 E HN 0.418 nan 8.360 nan 0.000 0.502 188 K N 0.185 120.478 120.400 -0.180 0.000 2.372 188 K HA 0.135 4.456 4.320 0.002 0.000 0.200 188 K C -0.281 175.886 176.600 -0.722 0.000 1.022 188 K CA 0.269 56.306 56.287 -0.416 0.000 1.125 188 K CB 0.488 32.685 32.500 -0.504 0.000 0.855 188 K HN 0.189 nan 8.250 nan 0.000 0.524 189 H N -0.977 118.066 119.070 -0.046 0.000 2.960 189 H HA 0.184 4.742 4.556 0.002 0.000 0.338 189 H C 0.592 175.876 175.328 -0.073 0.000 1.261 189 H CA -0.859 55.128 56.048 -0.101 0.000 1.136 189 H CB 1.565 31.196 29.762 -0.218 0.000 1.875 189 H HN -0.181 nan 8.280 nan 0.000 0.550 190 K N -0.326 120.082 120.400 0.012 0.000 2.485 190 K HA 0.277 4.598 4.320 0.002 0.000 0.200 190 K C -0.518 176.067 176.600 -0.025 0.000 1.352 190 K CA 0.163 56.468 56.287 0.031 0.000 0.953 190 K CB 0.702 33.212 32.500 0.016 0.000 1.387 190 K HN 0.137 nan 8.250 nan 0.000 0.512 191 V N 3.299 123.099 119.914 -0.190 0.000 2.368 191 V HA 0.249 4.370 4.120 0.002 0.000 0.266 191 V C -1.203 174.598 176.094 -0.488 0.000 1.045 191 V CA -0.490 61.668 62.300 -0.236 0.000 0.899 191 V CB -0.271 31.458 31.823 -0.157 0.000 1.006 191 V HN 0.113 nan 8.190 nan 0.000 0.470 192 Y N 3.272 123.308 120.300 -0.441 0.000 2.331 192 Y HA 0.553 5.103 4.550 0.002 0.000 0.338 192 Y C 0.502 176.249 175.900 -0.254 0.000 0.976 192 Y CA -0.599 57.265 58.100 -0.393 0.000 1.137 192 Y CB 1.435 39.446 38.460 -0.749 0.000 1.172 192 Y HN 0.647 nan 8.280 nan 0.000 0.478 193 E N 2.074 122.299 120.200 0.042 0.000 2.248 193 E HA 0.479 4.831 4.350 0.002 0.000 0.267 193 E C -1.469 175.061 176.600 -0.115 0.000 0.877 193 E CA -0.906 55.481 56.400 -0.020 0.000 0.759 193 E CB 2.176 31.832 29.700 -0.072 0.000 1.182 193 E HN 0.533 nan 8.360 nan 0.000 0.418 194 c N 3.237 121.658 118.600 -0.298 0.000 2.293 194 c HA 0.345 4.916 4.570 0.002 0.000 0.323 194 c C -0.300 173.568 174.090 -0.370 0.000 1.240 194 c CA -0.349 55.601 56.329 -0.632 0.000 1.497 194 c CB -0.327 41.741 42.510 -0.736 0.000 2.171 194 c HN 0.836 nan 8.230 nan 0.000 0.465 195 E N 4.306 124.308 120.200 -0.330 0.000 2.156 195 E HA 0.605 4.956 4.350 0.002 0.000 0.279 195 E C -1.272 175.200 176.600 -0.213 0.000 0.965 195 E CA -0.330 55.941 56.400 -0.214 0.000 0.789 195 E CB 1.526 31.136 29.700 -0.149 0.000 1.098 195 E HN 0.636 nan 8.360 nan 0.000 0.397 196 V N 3.825 123.632 119.914 -0.178 0.000 2.448 196 V HA 0.327 4.448 4.120 0.002 0.000 0.295 196 V C -0.301 175.723 176.094 -0.116 0.000 1.025 196 V CA -0.627 61.573 62.300 -0.166 0.000 0.859 196 V CB 2.034 33.742 31.823 -0.190 0.000 0.988 196 V HN 0.718 nan 8.190 nan 0.000 0.431 197 T N 4.871 119.365 114.554 -0.100 0.000 2.792 197 T HA 0.554 4.905 4.350 0.002 0.000 0.280 197 T C -0.830 173.851 174.700 -0.032 0.000 0.990 197 T CA -0.294 61.768 62.100 -0.065 0.000 0.960 197 T CB 0.476 69.303 68.868 -0.068 0.000 0.939 197 T HN 0.762 nan 8.240 nan 0.000 0.439 198 H N 1.645 120.640 119.070 -0.126 0.000 3.037 198 H HA 0.239 4.796 4.556 0.002 0.000 0.355 198 H C 0.360 175.648 175.328 -0.067 0.000 1.263 198 H CA -0.487 55.487 56.048 -0.123 0.000 1.129 198 H CB 2.167 31.827 29.762 -0.170 0.000 1.861 198 H HN 0.642 nan 8.280 nan 0.000 0.546 199 Q N 1.947 121.406 119.800 -0.568 0.000 2.291 199 Q HA -0.033 4.308 4.340 0.002 0.000 0.205 199 Q C 1.215 177.210 176.000 -0.008 0.000 0.970 199 Q CA 1.559 57.199 55.803 -0.270 0.000 0.876 199 Q CB -0.096 28.433 28.738 -0.348 0.000 0.935 199 Q HN 0.802 nan 8.270 nan 0.000 0.455 200 G N 0.095 109.083 108.800 0.314 0.000 2.920 200 G HA2 0.164 4.125 3.960 0.002 0.000 0.208 200 G HA3 0.164 4.125 3.960 0.002 0.000 0.208 200 G C 0.106 175.102 174.900 0.160 0.000 1.159 200 G CA -0.169 45.110 45.100 0.298 0.000 0.784 200 G HN 0.141 nan 8.290 nan 0.000 0.535 201 L N 0.061 121.356 121.223 0.121 0.000 2.341 201 L HA 0.339 4.680 4.340 0.002 0.000 0.278 201 L C 1.311 178.192 176.870 0.018 0.000 1.005 201 L CA -0.685 54.183 54.840 0.046 0.000 0.818 201 L CB 2.061 44.133 42.059 0.022 0.000 1.259 201 L HN -0.072 nan 8.230 nan 0.000 0.418 202 S N 0.656 116.360 115.700 0.007 0.000 2.359 202 S HA -0.085 4.386 4.470 0.002 0.000 0.224 202 S C 0.720 175.314 174.600 -0.011 0.000 1.035 202 S CA 1.460 59.659 58.200 -0.002 0.000 1.018 202 S CB 0.017 63.214 63.200 -0.004 0.000 0.876 202 S HN 0.842 nan 8.310 nan 0.000 0.448 203 S N -0.051 115.639 115.700 -0.017 0.000 2.697 203 S HA 0.637 5.108 4.470 0.002 0.000 0.289 203 S C -3.326 171.254 174.600 -0.034 0.000 1.149 203 S CA -1.784 56.401 58.200 -0.026 0.000 0.850 203 S CB 1.073 64.257 63.200 -0.027 0.000 1.151 203 S HN -0.108 nan 8.310 nan 0.000 0.491 204 P HA 0.316 nan 4.420 nan 0.000 0.276 204 P C -0.878 176.381 177.300 -0.068 0.000 1.235 204 P CA -0.359 62.705 63.100 -0.059 0.000 0.772 204 P CB 0.714 32.376 31.700 -0.063 0.000 0.871 205 V N 4.164 124.027 119.914 -0.085 0.000 2.439 205 V HA 0.455 4.576 4.120 0.002 0.000 0.282 205 V C -0.496 175.528 176.094 -0.117 0.000 1.039 205 V CA 0.222 62.464 62.300 -0.097 0.000 0.913 205 V CB 1.190 32.947 31.823 -0.110 0.000 0.983 205 V HN 0.480 nan 8.190 nan 0.000 0.460 206 T N 7.281 121.771 114.554 -0.106 0.000 2.807 206 T HA 0.557 4.908 4.350 0.002 0.000 0.279 206 T C -0.801 173.836 174.700 -0.105 0.000 0.993 206 T CA -0.680 61.352 62.100 -0.115 0.000 0.970 206 T CB 1.246 70.058 68.868 -0.093 0.000 0.950 206 T HN 0.646 nan 8.240 nan 0.000 0.441 207 K N 2.456 122.787 120.400 -0.115 0.000 2.345 207 K HA 0.766 5.088 4.320 0.002 0.000 0.255 207 K C -0.521 176.069 176.600 -0.018 0.000 0.934 207 K CA -0.662 55.580 56.287 -0.076 0.000 0.801 207 K CB 2.039 34.474 32.500 -0.109 0.000 1.137 207 K HN 0.849 nan 8.250 nan 0.000 0.424 208 S N 1.053 116.781 115.700 0.046 0.000 2.656 208 S HA 0.821 5.292 4.470 0.002 0.000 0.273 208 S C -0.931 173.806 174.600 0.229 0.000 1.168 208 S CA -0.993 57.259 58.200 0.088 0.000 0.817 208 S CB 1.258 64.451 63.200 -0.012 0.000 1.146 208 S HN 0.483 nan 8.310 nan 0.000 0.475 209 F N -1.084 118.950 119.950 0.140 0.000 2.645 209 F HA 0.799 5.327 4.527 0.002 0.000 0.310 209 F C -1.378 174.529 175.800 0.178 0.000 1.102 209 F CA -1.084 57.000 58.000 0.141 0.000 0.952 209 F CB 1.034 40.124 39.000 0.150 0.000 1.326 209 F HN 0.523 nan 8.300 nan 0.000 0.456 210 N N 1.668 120.574 118.700 0.343 0.000 2.444 210 N HA 0.305 5.046 4.740 0.002 0.000 0.262 210 N C -0.909 174.820 175.510 0.364 0.000 0.974 210 N CA -0.758 52.429 53.050 0.228 0.000 0.933 210 N CB 1.236 39.809 38.487 0.144 0.000 1.137 210 N HN 0.677 nan 8.380 nan 0.000 0.498 211 R N 1.925 122.642 120.500 0.361 0.000 2.679 211 R HA 0.203 4.544 4.340 0.002 0.000 0.268 211 R C 0.933 177.334 176.300 0.168 0.000 1.044 211 R CA 1.168 57.460 56.100 0.320 0.000 1.105 211 R CB 0.091 30.453 30.300 0.103 0.000 0.989 211 R HN 0.789 nan 8.270 nan 0.000 0.447 212 G N 2.564 111.453 108.800 0.147 0.000 2.302 212 G HA2 -0.385 3.577 3.960 0.002 0.000 0.263 212 G HA3 -0.385 3.577 3.960 0.002 0.000 0.263 212 G C 0.123 175.076 174.900 0.087 0.000 0.995 212 G CA 0.731 45.887 45.100 0.094 0.000 0.622 212 G HN 0.721 nan 8.290 nan 0.000 0.538 213 E N 1.108 121.374 120.200 0.110 0.000 2.161 213 E HA 0.418 4.769 4.350 0.002 0.000 0.263 213 E C 0.725 177.373 176.600 0.080 0.000 1.185 213 E CA -0.131 56.323 56.400 0.091 0.000 0.938 213 E CB -0.478 29.286 29.700 0.107 0.000 1.023 213 E HN 0.436 nan 8.360 nan 0.000 0.433 214 C N 0.000 119.336 119.300 0.059 0.000 2.653 214 C HA 0.000 4.461 4.460 0.002 0.000 0.325 214 C CA 0.000 59.047 59.018 0.049 0.000 1.963 214 C CB 0.000 27.765 27.740 0.041 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568